# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_0083abc14
_database_code_depnum_ccdc_archive 'CCDC 1448987'
_audit_update_record             
;
2016-04-27 deposited with the CCDC.
2016-05-03 downloaded from the CCDC.
;

#====================================================================
# calixNHC.2HI.4CH2Cl2 (1 treated with solvent mask)
#--------------------------------------------------------------------
# Collected and solved by Adrian Chaplin
#--------------------------------------------------------------------  
# Start Validation Reply Form 

_vrf_PLAT302_0083abc14           
; 
PROBLEM: Anion/Solvent Disorder ............ Percentage =         14 Note    
RESPONSE: 
The structure contains a significant degree of disorder. 
See _publ_section_exptl_refinement.
;

_vrf_PLAT606_0083abc14           
; 
PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure        ! Info 
RESPONSE: 
Problematic disorder of two CH2Cl2 solvent molecules in the asymmetric 
unit was treated using a solvent mask.
See _smtbx_masks.
;
#====================================================================

_audit_creation_date             2016-04-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.16 svn.r3265 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            .
_chemical_name_systematic        .
_chemical_formula_moiety         '2(I), 3(C H2 Cl2), C48 H58 N4 O4'
_chemical_formula_sum            'C51 H64 Cl6 I2 N4 O4'
_chemical_formula_weight         1263.56
_chemical_absolute_configuration .
_chemical_melting_point          'not measured'
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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 '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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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'

_cell_length_a                   24.1609(13)
_cell_length_b                   32.4937(10)
_cell_length_c                   16.4506(4)
_cell_angle_alpha                90
_cell_angle_beta                 101.091(4)
_cell_angle_gamma                90
_cell_volume                     12673.8(9)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    8950
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      56.3650
_cell_measurement_theta_min      3.7940
_shelx_estimated_absorpt_T_max   .
_shelx_estimated_absorpt_T_min   .
_exptl_absorpt_coefficient_mu    10.439
_exptl_absorpt_correction_T_max  0.564
_exptl_absorpt_correction_T_min  0.143
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   .
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    .
_exptl_crystal_description       needle
_exptl_crystal_F_000             5104
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 -1 -10 0.2382
1 -21 0 0.0286
-1 21 0 0.0317
4 8 -10 0.2255
15 -1 0 0.0390
-5 -8 10 0.2021
-15 1 -1 0.0482

_exptl_crystal_recrystallization_method 
'Crystals grown from CH2Cl2-heptane at 293 K'
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
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
-0.8073 -1.0259 -10.3520 -0.4398 -0.0363 0.8974
1.0563 -21.0623 -0.0532 -0.9098 -0.0717 -0.4088
-1.0203 21.0554 0.4830 0.9259 0.0731 0.3706
4.1273 8.3287 -9.7620 -0.0275 0.3346 0.9420
15.3724 -0.8385 -0.0412 -0.0762 0.9623 -0.2613
-4.9925 -8.2286 9.7040 0.0318 -0.3883 -0.9210
-15.1846 1.3069 -0.5049 0.0749 -0.9462 0.3147

_exptl_special_details           .
_exptl_transmission_factor_max   .
_exptl_transmission_factor_min   .
_diffrn_reflns_av_R_equivalents  0.0837
_diffrn_reflns_av_unetI/netI     0.0940
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            77500
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        66.601
_diffrn_reflns_theta_max         66.601
_diffrn_reflns_theta_min         6.356
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.2833
_diffrn_detector_type            Ruby
_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    -50.00  35.00   1.00   40.00    --  -40.53  38.00 -30.00   85
  2  ω   -116.00 -14.00   1.00   40.00    --  -40.53 -38.00   0.00  102
  3  ω    -50.00  35.00   1.00   40.00    --  -40.53  38.00-180.00   85
  4  ω     18.00  98.00   1.00   40.00    --   40.53-125.00-120.00   80
  5  ω     37.00  90.00   1.00  125.00    --  115.00 -30.00-120.00   53
  6  ω     41.00 145.00   1.00  125.00    --  115.00 -61.00 120.00  104
  7  ω     37.00  90.00   1.00  125.00    --  115.00 -30.00 150.00   53
  8  ω     87.00 178.00   1.00  125.00    --  115.00  45.00 -30.00   91
  9  ω     40.00  98.00   1.00  125.00    --  115.00 -45.00 -60.00   58
 10  ω     31.00 109.00   1.00  125.00    --  115.00 -94.00-150.00   78
 11  ω    100.00 178.00   1.00  125.00    --  115.00 111.00 -60.00   78
 12  ω     81.00 178.00   1.00  125.00    --  115.00  77.00 -90.00   97
 13  ω   -119.00 -83.00   1.00   40.00    --  -40.53 -77.00 -60.00   36
 14  ω   -116.00 -14.00   1.00   40.00    --  -40.53 -38.00-180.00  102
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction: Xcalibur, Ruby, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0025131000
_diffrn_orient_matrix_UB_12      0.0429720000
_diffrn_orient_matrix_UB_13      0.0384211000
_diffrn_orient_matrix_UB_21      0.0629489000
_diffrn_orient_matrix_UB_22      0.0065686000
_diffrn_orient_matrix_UB_23      -0.0020576000
_diffrn_orient_matrix_UB_31      -0.0162026000
_diffrn_orient_matrix_UB_32      0.0188183000
_diffrn_orient_matrix_UB_33      -0.0872869000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10744
_reflns_number_total             22354
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.551
_refine_diff_density_min         -0.786
_refine_diff_density_rms         0.100
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.951
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1265
_refine_ls_number_reflns         22354
_refine_ls_number_restraints     1339
_refine_ls_R_factor_all          0.1423
_refine_ls_R_factor_gt           0.0843
_refine_ls_restrained_S_all      0.940
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1392P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2352
_refine_ls_wR_factor_ref         0.2691
_refine_special_details          .
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Shared sites
{C154, C254}
3. Restrained distances
 Cl2-C90 \\sim Cl1-C90 \\sim Cl4-C91 \\sim Cl3-C91 \\sim Cl6-C92 \\sim Cl5-C92
\\sim Cl7-C93 \\sim Cl8-C93
 \\sim Cl10-C94 \\sim Cl9-C94 \\sim Cl12-C95A \\sim Cl11-C95A \\sim Cl14-C95B
\\sim Cl13-C95B
 with sigma of 0.01
 O45-C46 \\sim O41-C42 \\sim O49-C50 \\sim O53-C54 \\sim O153-C254 \\sim
O153-C154 \\sim O141-C142 ~
 O149-C150 \\sim O145-C146
 with sigma of 0.01
 C155-C154 \\sim C156-C155 \\sim C255-C254 \\sim C256-C255 \\sim C144-C143
\\sim C142-C143 \\sim C151-
 C150 \\sim C151-C152 \\sim C146-C147 \\sim C148-C147 \\sim C47-C46 \\sim
C47-C48 \\sim C42-C43 \\sim C44-
 C43 \\sim C50-C51 \\sim C52-C51 \\sim C56-C55 \\sim C54-C55
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
C154 \\sim C155 \\sim C156 \\sim C254 \\sim C255 \\sim C256: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C154) \\sim Ueq, Uanis(C155) \\sim Ueq, Uanis(C156) \\sim Ueq,
Uanis(C254) \\sim Ueq, Uanis(C255) \\sim Ueq, Uanis(C256) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C154) = Uanis(C254)
5. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(C255)=Sof(H25A)=Sof(H25B)=Sof(C254)=Sof(H25C)=Sof(H25D)=Sof(C256)=
 Sof(H25E)=Sof(H25F)=Sof(H25G)=1-FVAR(1)
 Sof(C154)=Sof(H15H)=Sof(H15I)=Sof(C155)=Sof(H15J)=Sof(H15K)=Sof(C156)=
 Sof(H15L)=Sof(H15M)=Sof(H15N)=FVAR(1)
 Sof(Cl14)=Sof(Cl13)=Sof(C95B)=Sof(H95C)=Sof(H95D)=1-FVAR(2)
 Sof(Cl11)=Sof(Cl12)=Sof(C95A)=Sof(H95A)=Sof(H95B)=FVAR(2)
7.a Secondary CH2 refined with riding coordinates:
 C95A(H95A,H95B), C93(H93A,H93B), C94(H94A,H94B), C90(H90A,H90B), C91(H91A,
 H91B), C92(H92A,H92B), C119(H11D,H11E), C126(H12A,H12B), C133(H13A,H13B),
 C140(H14A,H14B), C142(H14C,H14D), C143(H14E,H14F), C146(H14J,H14K), C147(H14L,
 H14M), C150(H15A,H15B), C151(H15C,H15D), C154(H15H,H15I), C155(H15J,H15K),
 C19(H19A,H19B), C26(H26A,H26B), C33(H33A,H33B), C40(H40A,H40B), C42(H42A,H42B),
  C43(H43A,H43B), C46(H46A,H46B), C47(H47A,H47B), C50(H50A,H50B), C51(H51A,
 H51B), C54(H54A,H54B), C55(H55A,H55B), C95B(H95C,H95D), C255(H25A,H25B),
 C254(H25C,H25D)
7.b Me refined with riding coordinates:
 C156(H15L,H15M,H15N), C256(H25E,H25F,H25G)
7.c Aromatic/amide H refined with riding coordinates:
 C102(H102), C104(H104), C105(H105), C108(H108), C110(H110), C111(H111),
 C114(H114), C118(H118), C120(H120), C121(H121), C125(H125), C128(H128),
 C132(H132), C134(H134), C135(H135), C139(H139), C2(H2), C4(H4), C5(H5), C8(H8),
  C10(H10), C11(H11), C14(H14), C18(H18), C20(H20), C21(H21), C25(H25),
 C28(H28), C32(H32), C34(H34), C35(H35), C39(H39)
7.d Idealised Me refined as rotating group:
 C106(H10A,H10B,H10C), C112(H11A,H11B,H11C), C144(H14G,H14H,H14I), C148(H14N,
 H14O,H14P), C152(H15E,H15F,H15G), C6(H6A,H6B,H6C), C12(H12C,H12D,H12E),
 C44(H44A,H44B,H44C), C48(H48A,H48B,H48C), C52(H52A,H52B,H52C), C56(H56A,H56B,
 H56C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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
I201 I 0.34713(3) 0.70296(2) 0.34041(4) 0.0895(2) Uani 1 1 d . U . . .
I203 I 0.47361(5) 0.42593(3) 0.38715(6) 0.1328(4) Uani 1 1 d . U . . .
I202 I 0.17112(3) 0.78957(2) 0.45281(4) 0.0809(2) Uani 1 1 d . U . . .
I204 I 0.00191(5) 0.43783(2) 0.87653(5) 0.1144(3) Uani 1 1 d . U . . .
Cl11 Cl 0.8081(4) 0.4050(3) 0.1793(6) 0.194(4) Uani 0.637(8) 1 d D U P A 1
Cl12 Cl 0.8481(5) 0.4863(4) 0.2074(8) 0.214(5) Uani 0.637(8) 1 d D U P A 1
C95A C 0.8396(16) 0.4394(5) 0.2514(12) 0.230(14) Uani 0.637(8) 1 d D U P A 1
H95A H 0.8769 0.4287 0.2787 0.276 Uiso 0.637(8) 1 calc R . P A 1
H95B H 0.8164 0.4428 0.2944 0.276 Uiso 0.637(8) 1 calc R . P A 1
Cl7 Cl 0.3444(2) 0.64889(13) -0.1117(2) 0.1523(16) Uani 1 1 d D U . . .
Cl8 Cl 0.27488(15) 0.67074(11) -0.2666(2) 0.1229(11) Uani 1 1 d D U . . .
C93 C 0.2916(5) 0.6802(3) -0.1621(5) 0.114(4) Uani 1 1 d D U . . .
H93A H 0.3035 0.7093 -0.1531 0.137 Uiso 1 1 calc R . . . .
H93B H 0.2575 0.6762 -0.1379 0.137 Uiso 1 1 calc R . . . .
Cl9 Cl 0.6808(3) 0.60295(17) 0.4922(6) 0.258(4) Uani 1 1 d D U . . .
Cl10 Cl 0.6378(2) 0.68335(14) 0.4742(3) 0.1651(18) Uani 1 1 d D U . . .
C94 C 0.6234(6) 0.6331(3) 0.4952(14) 0.201(7) Uani 1 1 d D U . . .
H94A H 0.6134 0.6313 0.5507 0.241 Uiso 1 1 calc R . . . .
H94B H 0.5908 0.6232 0.4539 0.241 Uiso 1 1 calc R . . . .
Cl14 Cl 0.8245(4) 0.5741(4) 0.0899(6) 0.139(5) Uani 0.363(8) 1 d D U P A 2
Cl13 Cl 0.8490(7) 0.5173(5) 0.2232(9) 0.161(6) Uani 0.363(8) 1 d D U P A 2
Cl1 Cl 0.3845(3) 0.5740(2) 0.6986(3) 0.206(3) Uani 1 1 d D U . . .
Cl2 Cl 0.3073(4) 0.5150(2) 0.7319(6) 0.264(4) Uani 1 1 d D U . . .
C90 C 0.3396(8) 0.5601(5) 0.7617(11) 0.208(8) Uani 1 1 d D U . . .
H90A H 0.3609 0.5576 0.8193 0.250 Uiso 1 1 calc R . . . .
H90B H 0.3108 0.5819 0.7609 0.250 Uiso 1 1 calc R . . . .
Cl3 Cl 0.1761(2) 0.38661(16) 0.0962(5) 0.204(2) Uani 1 1 d D U . . .
Cl4 Cl 0.0925(3) 0.32527(12) 0.0517(3) 0.186(2) Uani 1 1 d D U . . .
C91 C 0.1055(4) 0.3771(3) 0.0604(9) 0.128(4) Uani 1 1 d D U . . .
H91A H 0.0833 0.3893 0.0990 0.153 Uiso 1 1 calc R . . . .
H91B H 0.0934 0.3903 0.0056 0.153 Uiso 1 1 calc R . . . .
Cl5 Cl 0.27481(18) 0.63319(13) 0.0954(3) 0.1429(14) Uani 1 1 d D U . . .
Cl6 Cl 0.3214(3) 0.5597(2) 0.1941(5) 0.241(3) Uani 1 1 d D U . . .
C92 C 0.3255(8) 0.6102(3) 0.1683(13) 0.218(11) Uani 1 1 d D U . . .
H92A H 0.3619 0.6139 0.1500 0.261 Uiso 1 1 calc R . . . .
H92B H 0.3280 0.6262 0.2201 0.261 Uiso 1 1 calc R . . . .
O141 O 0.9265(3) 0.6692(2) 0.4751(4) 0.0894(18) Uani 1 1 d D U . . .
O145 O 0.9451(3) 0.73220(19) 0.6356(4) 0.0861(18) Uani 1 1 d D U . . .
O149 O 0.9271(3) 0.6344(2) 0.6794(4) 0.094(2) Uani 1 1 d D U . . .
O153 O 0.8887(3) 0.5790(2) 0.5187(4) 0.0921(19) Uani 1 1 d D U . . .
N101 N 1.0815(4) 0.6825(2) 0.2660(5) 0.0791(19) Uani 1 1 d . U . . .
N103 N 1.1519(4) 0.7043(2) 0.2102(5) 0.0782(19) Uani 1 1 d . U . . .
N107 N 1.0804(4) 0.5699(2) 0.9420(5) 0.081(2) Uani 1 1 d . U . . .
N109 N 1.1214(5) 0.5280(3) 1.0372(6) 0.105(3) Uani 1 1 d . U . . .
C102 C 1.1269(4) 0.7071(3) 0.2763(6) 0.078(2) Uani 1 1 d . U . . .
H102 H 1.1395 0.7241 0.3233 0.094 Uiso 1 1 calc R . . . .
C104 C 1.1197(5) 0.6778(3) 0.1547(6) 0.081(2) Uani 1 1 d . U . . .
H104 H 1.1265 0.6705 0.1016 0.097 Uiso 1 1 calc R . . . .
C105 C 1.0772(5) 0.6642(3) 0.1892(6) 0.088(3) Uani 1 1 d . U . . .
H105 H 1.0489 0.6452 0.1649 0.106 Uiso 1 1 calc R . . . .
C106 C 1.2035(5) 0.7252(4) 0.1986(7) 0.097(3) Uani 1 1 d . U . . .
H10A H 1.2129 0.7470 0.2401 0.146 Uiso 1 1 calc GR . . . .
H10B H 1.1976 0.7373 0.1430 0.146 Uiso 1 1 calc GR . . . .
H10C H 1.2346 0.7053 0.2049 0.146 Uiso 1 1 calc GR . . . .
C108 C 1.0780(5) 0.5327(3) 0.9760(7) 0.092(3) Uani 1 1 d . U . . .
H108 H 1.0494 0.5128 0.9587 0.111 Uiso 1 1 calc R . . . .
C110 C 1.1529(5) 0.5634(3) 1.0445(7) 0.097(3) Uani 1 1 d . U . . .
H110 H 1.1863 0.5686 1.0841 0.116 Uiso 1 1 calc R . . . .
C111 C 1.1281(5) 0.5890(3) 0.9861(7) 0.095(3) Uani 1 1 d . U . . .
H111 H 1.1408 0.6159 0.9762 0.114 Uiso 1 1 calc R . . . .
C112 C 1.1333(7) 0.4915(4) 1.0919(9) 0.147(6) Uani 1 1 d . U . . .
H11A H 1.1735 0.4848 1.1005 0.220 Uiso 1 1 calc GR . . . .
H11B H 1.1112 0.4680 1.0660 0.220 Uiso 1 1 calc GR . . . .
H11C H 1.1229 0.4974 1.1454 0.220 Uiso 1 1 calc GR . . . .
C113 C 1.0445(4) 0.6776(3) 0.3221(5) 0.075(2) Uani 1 1 d . U . . .
C114 C 1.0405(4) 0.7100(3) 0.3768(5) 0.074(2) Uani 1 1 d . U . . .
H114 H 1.0633 0.7338 0.3772 0.089 Uiso 1 1 calc R . . . .
C115 C 1.0035(5) 0.7066(3) 0.4294(6) 0.078(2) Uani 1 1 d . U . . .
C116 C 0.9677(5) 0.6713(3) 0.4261(6) 0.081(2) Uani 1 1 d . U . . .
C117 C 0.9755(5) 0.6375(3) 0.3774(6) 0.084(2) Uani 1 1 d . U . . .
C118 C 1.0144(5) 0.6423(3) 0.3232(6) 0.086(3) Uani 1 1 d . U . . .
H118 H 1.0195 0.6204 0.2871 0.103 Uiso 1 1 calc R . . . .
C119 C 0.9990(5) 0.7391(3) 0.4963(6) 0.082(3) Uani 1 1 d . U . . .
H11D H 1.0169 0.7651 0.4835 0.099 Uiso 1 1 calc R . . . .
H11E H 0.9588 0.7448 0.4970 0.099 Uiso 1 1 calc R . . . .
C120 C 1.1108(5) 0.6931(4) 0.6654(7) 0.096(3) Uani 1 1 d . U . . .
H120 H 1.1491 0.6847 0.6727 0.116 Uiso 1 1 calc R . . . .
C121 C 1.0816(5) 0.6882(3) 0.7283(6) 0.086(2) Uani 1 1 d . U . . .
H121 H 1.0999 0.6765 0.7793 0.103 Uiso 1 1 calc R . . . .
C122 C 1.0271(5) 0.6998(3) 0.7187(6) 0.079(2) Uani 1 1 d . U . . .
C123 C 1.0006(5) 0.7193(3) 0.6449(5) 0.074(2) Uani 1 1 d . U . . .
C124 C 1.0282(5) 0.7232(3) 0.5807(6) 0.079(2) Uani 1 1 d . U . . .
C125 C 1.0842(5) 0.7105(3) 0.5905(7) 0.090(3) Uani 1 1 d . U . . .
H125 H 1.1042 0.7137 0.5465 0.108 Uiso 1 1 calc R . . . .
C126 C 0.9942(5) 0.6910(3) 0.7861(6) 0.087(3) Uani 1 1 d . U . . .
H12A H 0.9548 0.7006 0.7686 0.104 Uiso 1 1 calc R . . . .
H12B H 1.0112 0.7059 0.8373 0.104 Uiso 1 1 calc R . . . .
C127 C 1.0400(5) 0.5854(3) 0.8742(6) 0.083(3) Uani 1 1 d . U . . .
C128 C 1.0103(5) 0.5591(3) 0.8155(6) 0.083(3) Uani 1 1 d . U . . .
H128 H 1.0159 0.5302 0.8202 0.099 Uiso 1 1 calc R . . . .
C129 C 0.9721(5) 0.5757(3) 0.7491(6) 0.086(3) Uani 1 1 d . U . . .
C130 C 0.9631(5) 0.6182(3) 0.7447(6) 0.081(2) Uani 1 1 d . U . . .
C131 C 0.9952(5) 0.6445(3) 0.8026(6) 0.085(3) Uani 1 1 d . U . . .
C132 C 1.0333(5) 0.6284(3) 0.8684(6) 0.081(3) Uani 1 1 d . U . . .
H132 H 1.0545 0.6460 0.9090 0.098 Uiso 1 1 calc R . . . .
C133 C 0.9433(5) 0.5483(3) 0.6796(6) 0.090(3) Uani 1 1 d . U . . .
H13A H 0.9031 0.5562 0.6637 0.109 Uiso 1 1 calc R . . . .
H13B H 0.9450 0.5194 0.6988 0.109 Uiso 1 1 calc R . . . .
C134 C 1.0573(6) 0.5458(4) 0.5506(9) 0.116(4) Uani 1 1 d . U . . .
H134 H 1.0957 0.5377 0.5573 0.139 Uiso 1 1 calc R . . . .
C135 C 1.0287(6) 0.5638(4) 0.4774(8) 0.104(3) Uani 1 1 d . U . . .
H135 H 1.0487 0.5679 0.4336 0.124 Uiso 1 1 calc R . . . .
C136 C 0.9729(5) 0.5759(3) 0.4649(6) 0.086(2) Uani 1 1 d . U . . .
C137 C 0.9445(5) 0.5690(3) 0.5301(6) 0.078(2) Uani 1 1 d . U . . .
C138 C 0.9711(5) 0.5518(3) 0.6049(7) 0.089(2) Uani 1 1 d . U . . .
C139 C 1.0274(6) 0.5406(4) 0.6119(7) 0.100(3) Uani 1 1 d . U . . .
H139 H 1.0460 0.5285 0.6624 0.121 Uiso 1 1 calc R . . . .
C140 C 0.9454(5) 0.5972(3) 0.3854(6) 0.089(3) Uani 1 1 d . U . . .
H14A H 0.9474 0.5793 0.3374 0.107 Uiso 1 1 calc R . . . .
H14B H 0.9051 0.6026 0.3862 0.107 Uiso 1 1 calc R . . . .
C142 C 0.8695(4) 0.6741(4) 0.4298(8) 0.110(3) Uani 1 1 d D U . . .
H14C H 0.8433 0.6606 0.4608 0.132 Uiso 1 1 calc R . . . .
H14D H 0.8659 0.6600 0.3756 0.132 Uiso 1 1 calc R . . . .
C143 C 0.8528(6) 0.7180(4) 0.4154(9) 0.131(5) Uani 1 1 d D U . . .
H14E H 0.8795 0.7315 0.3852 0.158 Uiso 1 1 calc R . . . .
H14F H 0.8563 0.7319 0.4698 0.158 Uiso 1 1 calc R . . . .
C144 C 0.7943(7) 0.7245(6) 0.3679(12) 0.176(8) Uani 1 1 d D U . . .
H14G H 0.7905 0.7117 0.3132 0.264 Uiso 1 1 calc GR . . . .
H14H H 0.7867 0.7541 0.3614 0.264 Uiso 1 1 calc GR . . . .
H14I H 0.7673 0.7120 0.3980 0.264 Uiso 1 1 calc GR . . . .
C146 C 0.9415(4) 0.7739(3) 0.6629(7) 0.092(3) Uani 1 1 d D U . . .
H14J H 0.9612 0.7925 0.6301 0.111 Uiso 1 1 calc R . . . .
H14K H 0.9597 0.7764 0.7219 0.111 Uiso 1 1 calc R . . . .
C147 C 0.8809(4) 0.7859(3) 0.6518(8) 0.100(3) Uani 1 1 d D U . . .
H14L H 0.8613 0.7668 0.6837 0.120 Uiso 1 1 calc R . . . .
H14M H 0.8631 0.7834 0.5926 0.120 Uiso 1 1 calc R . . . .
C148 C 0.8742(6) 0.8291(3) 0.6803(10) 0.131(5) Uani 1 1 d D U . . .
H14N H 0.8857 0.8485 0.6409 0.197 Uiso 1 1 calc GR . . . .
H14O H 0.8979 0.8332 0.7351 0.197 Uiso 1 1 calc GR . . . .
H14P H 0.8347 0.8340 0.6834 0.197 Uiso 1 1 calc GR . . . .
C150 C 0.8727(4) 0.6420(4) 0.7003(7) 0.115(4) Uani 1 1 d D U . . .
H15A H 0.8769 0.6604 0.7490 0.138 Uiso 1 1 calc R . . . .
H15B H 0.8559 0.6158 0.7143 0.138 Uiso 1 1 calc R . . . .
C151 C 0.8352(5) 0.6616(5) 0.6282(8) 0.132(5) Uani 1 1 d D U . . .
H15C H 0.8548 0.6856 0.6094 0.158 Uiso 1 1 calc R . . . .
H15D H 0.8272 0.6417 0.5819 0.158 Uiso 1 1 calc R . . . .
C152 C 0.7811(6) 0.6754(6) 0.6498(10) 0.159(7) Uani 1 1 d D U . . .
H15E H 0.7677 0.6546 0.6844 0.239 Uiso 1 1 calc GR . . . .
H15F H 0.7529 0.6794 0.5989 0.239 Uiso 1 1 calc GR . . . .
H15G H 0.7871 0.7015 0.6802 0.239 Uiso 1 1 calc GR . . . .
C154 C 0.8520(6) 0.5470(4) 0.4788(10) 0.131(3) Uani 0.565(15) 1 d D U P B 1
H15H H 0.8581 0.5217 0.5127 0.157 Uiso 0.565(15) 1 calc R . P B 1
H15I H 0.8613 0.5408 0.4241 0.157 Uiso 0.565(15) 1 calc R . P B 1
C155 C 0.7920(7) 0.5593(8) 0.4676(18) 0.135(4) Uani 0.565(15) 1 d D U P B 1
H15J H 0.7856 0.5860 0.4381 0.162 Uiso 0.565(15) 1 calc R . P B 1
H15K H 0.7803 0.5620 0.5218 0.162 Uiso 0.565(15) 1 calc R . P B 1
C156 C 0.7596(12) 0.5259(9) 0.417(2) 0.158(7) Uani 0.565(15) 1 d D U P B 1
H15L H 0.7192 0.5323 0.4080 0.237 Uiso 0.565(15) 1 calc R . P B 1
H15M H 0.7717 0.5236 0.3642 0.237 Uiso 0.565(15) 1 calc R . P B 1
H15N H 0.7665 0.4997 0.4475 0.237 Uiso 0.565(15) 1 calc R . P B 1
O41 O 0.5835(3) 0.6661(2) 0.0008(4) 0.0875(18) Uani 1 1 d D U . . .
O45 O 0.6100(3) 0.5652(2) 0.0484(4) 0.0900(19) Uani 1 1 d D U . . .
O49 O 0.5860(3) 0.6228(2) 0.1964(4) 0.0924(19) Uani 1 1 d D U . . .
O53 O 0.5815(3) 0.72828(19) 0.1560(4) 0.0833(17) Uani 1 1 d D U . . .
N1 N 0.4348(4) 0.6927(2) -0.2969(5) 0.080(2) Uani 1 1 d . U . . .
N3 N 0.3646(4) 0.7171(3) -0.3872(5) 0.095(2) Uani 1 1 d . U . . .
N7 N 0.4367(5) 0.5708(3) 0.3934(6) 0.105(3) Uani 1 1 d . U . . .
N9 N 0.3977(7) 0.5322(3) 0.4746(8) 0.141(4) Uani 1 1 d . U . . .
C2 C 0.3908(5) 0.7191(3) -0.3089(6) 0.082(2) Uani 1 1 d . U . . .
H2 H 0.3803 0.7363 -0.2677 0.099 Uiso 1 1 calc R . . . .
C4 C 0.3922(5) 0.6879(4) -0.4273(7) 0.097(3) Uani 1 1 d . U . . .
H4 H 0.3824 0.6802 -0.4839 0.116 Uiso 1 1 calc R . . . .
C5 C 0.4357(5) 0.6726(3) -0.3706(6) 0.088(3) Uani 1 1 d . U . . .
H5 H 0.4617 0.6520 -0.3798 0.106 Uiso 1 1 calc R . . . .
C6 C 0.3119(5) 0.7388(4) -0.4242(7) 0.104(3) Uani 1 1 d . U . . .
H6A H 0.2794 0.7226 -0.4151 0.156 Uiso 1 1 calc GR . . . .
H6B H 0.3101 0.7422 -0.4838 0.156 Uiso 1 1 calc GR . . . .
H6C H 0.3111 0.7658 -0.3982 0.156 Uiso 1 1 calc GR . . . .
C8 C 0.4373(7) 0.5334(4) 0.4304(9) 0.133(5) Uani 1 1 d . U . . .
H8 H 0.4625 0.5116 0.4250 0.159 Uiso 1 1 calc R . . . .
C10 C 0.3690(8) 0.5670(4) 0.4618(11) 0.143(5) Uani 1 1 d . U . . .
H10 H 0.3359 0.5733 0.4826 0.172 Uiso 1 1 calc R . . . .
C11 C 0.3948(6) 0.5926(4) 0.4134(8) 0.111(3) Uani 1 1 d . U . . .
H11 H 0.3847 0.6201 0.3977 0.134 Uiso 1 1 calc R . . . .
C12 C 0.3908(9) 0.4985(5) 0.5273(12) 0.180(8) Uani 1 1 d . U . . .
H12C H 0.4114 0.5041 0.5836 0.269 Uiso 1 1 calc GR . . . .
H12D H 0.4056 0.4734 0.5064 0.269 Uiso 1 1 calc GR . . . .
H12E H 0.3506 0.4949 0.5281 0.269 Uiso 1 1 calc GR . . . .
C13 C 0.4722(4) 0.6865(3) -0.2194(6) 0.071(2) Uani 1 1 d . U . . .
C14 C 0.4993(4) 0.6478(3) -0.2062(6) 0.078(2) Uani 1 1 d . U . . .
H14 H 0.4929 0.6274 -0.2482 0.094 Uiso 1 1 calc R . . . .
C15 C 0.5350(4) 0.6401(3) -0.1317(6) 0.077(2) Uani 1 1 d . U . . .
C16 C 0.5466(4) 0.6726(3) -0.0732(6) 0.077(2) Uani 1 1 d . U . . .
C17 C 0.5176(4) 0.7101(3) -0.0858(6) 0.075(2) Uani 1 1 d . U . . .
C18 C 0.4802(4) 0.7165(3) -0.1604(6) 0.078(2) Uani 1 1 d . U . . .
H18 H 0.4602 0.7417 -0.1702 0.094 Uiso 1 1 calc R . . . .
C19 C 0.5553(5) 0.5967(3) -0.1094(6) 0.087(3) Uani 1 1 d . U . . .
H19A H 0.5964 0.5968 -0.0871 0.104 Uiso 1 1 calc R . . . .
H19B H 0.5480 0.5791 -0.1594 0.104 Uiso 1 1 calc R . . . .
C20 C 0.4344(6) 0.5692(3) -0.0002(7) 0.097(3) Uani 1 1 d . U . . .
H20 H 0.3945 0.5715 -0.0105 0.117 Uiso 1 1 calc R . . . .
C21 C 0.4623(5) 0.5546(3) 0.0716(7) 0.092(3) Uani 1 1 d . U . . .
H21 H 0.4414 0.5451 0.1112 0.111 Uiso 1 1 calc R . . . .
C22 C 0.5211(5) 0.5529(3) 0.0914(7) 0.090(3) Uani 1 1 d . U . . .
C23 C 0.5522(5) 0.5658(3) 0.0318(6) 0.083(2) Uani 1 1 d . U . . .
C24 C 0.5236(5) 0.5798(3) -0.0441(6) 0.085(2) Uani 1 1 d . U . . .
C25 C 0.4661(5) 0.5811(3) -0.0618(7) 0.090(3) Uani 1 1 d . U . . .
H25 H 0.4470 0.5900 -0.1148 0.108 Uiso 1 1 calc R . . . .
C26 C 0.5520(5) 0.5393(3) 0.1761(6) 0.096(3) Uani 1 1 d . U . . .
H26A H 0.5932 0.5412 0.1789 0.115 Uiso 1 1 calc R . . . .
H26B H 0.5425 0.5103 0.1858 0.115 Uiso 1 1 calc R . . . .
C27 C 0.4746(5) 0.5833(3) 0.3406(6) 0.093(3) Uani 1 1 d . U . . .
C28 C 0.4891(5) 0.6250(3) 0.3418(6) 0.091(3) Uani 1 1 d . U . . .
H28 H 0.4743 0.6436 0.3766 0.109 Uiso 1 1 calc R . . . .
C29 C 0.5263(5) 0.6392(3) 0.2904(6) 0.082(2) Uani 1 1 d . U . . .
C30 C 0.5503(5) 0.6102(3) 0.2461(6) 0.090(3) Uani 1 1 d . U . . .
C31 C 0.5340(5) 0.5680(3) 0.2458(6) 0.090(3) Uani 1 1 d . U . . .
C32 C 0.4971(5) 0.5557(3) 0.2932(6) 0.096(3) Uani 1 1 d . U . . .
H32 H 0.4867 0.5275 0.2935 0.115 Uiso 1 1 calc R . . . .
C33 C 0.5334(5) 0.6845(3) 0.2788(6) 0.082(3) Uani 1 1 d . U . . .
H33A H 0.5738 0.6914 0.2833 0.098 Uiso 1 1 calc R . . . .
H33B H 0.5186 0.7001 0.3217 0.098 Uiso 1 1 calc R . . . .
C34 C 0.4149(5) 0.6900(4) 0.0916(7) 0.097(3) Uani 1 1 d . U . . .
H34 H 0.3767 0.6814 0.0771 0.116 Uiso 1 1 calc R . . . .
C35 C 0.4411(5) 0.7094(3) 0.0316(6) 0.084(2) Uani 1 1 d . U . . .
H35 H 0.4211 0.7130 -0.0236 0.101 Uiso 1 1 calc R . . . .
C36 C 0.4952(4) 0.7228(3) 0.0538(6) 0.073(2) Uani 1 1 d . U . . .
C37 C 0.5248(4) 0.7158(3) 0.1321(6) 0.074(2) Uani 1 1 d . U . . .
C38 C 0.4998(5) 0.6957(3) 0.1908(5) 0.073(2) Uani 1 1 d . U . . .
C39 C 0.4439(5) 0.6837(3) 0.1688(6) 0.081(2) Uani 1 1 d . U . . .
H39 H 0.4259 0.6709 0.2087 0.097 Uiso 1 1 calc R . . . .
C40 C 0.5237(5) 0.7404(3) -0.0151(5) 0.079(2) Uani 1 1 d . U . . .
H40A H 0.5058 0.7669 -0.0352 0.095 Uiso 1 1 calc R . . . .
H40B H 0.5641 0.7456 0.0071 0.095 Uiso 1 1 calc R . . . .
C42 C 0.6430(4) 0.6619(4) 0.0003(8) 0.114(4) Uani 1 1 d D U . . .
H42A H 0.6481 0.6495 -0.0528 0.137 Uiso 1 1 calc R . . . .
H42B H 0.6605 0.6432 0.0457 0.137 Uiso 1 1 calc R . . . .
C43 C 0.6713(5) 0.7025(4) 0.0111(9) 0.126(4) Uani 1 1 d D U . . .
H43A H 0.6636 0.7161 0.0616 0.151 Uiso 1 1 calc R . . . .
H43B H 0.6567 0.7203 -0.0371 0.151 Uiso 1 1 calc R . . . .
C44 C 0.7339(5) 0.6962(6) 0.0183(13) 0.168(7) Uani 1 1 d D U . . .
H44A H 0.7453 0.7055 -0.0328 0.251 Uiso 1 1 calc GR . . . .
H44B H 0.7429 0.6670 0.0273 0.251 Uiso 1 1 calc GR . . . .
H44C H 0.7542 0.7122 0.0653 0.251 Uiso 1 1 calc GR . . . .
C46 C 0.6341(5) 0.5277(3) 0.0243(8) 0.112(4) Uani 1 1 d D U . . .
H46A H 0.6211 0.5228 -0.0358 0.135 Uiso 1 1 calc R . . . .
H46B H 0.6223 0.5040 0.0549 0.135 Uiso 1 1 calc R . . . .
C47 C 0.6971(5) 0.5323(5) 0.0441(13) 0.170(7) Uani 1 1 d D U . . .
H47A H 0.7079 0.5577 0.0180 0.204 Uiso 1 1 calc R . . . .
H47B H 0.7097 0.5349 0.1048 0.204 Uiso 1 1 calc R . . . .
C48 C 0.7261(9) 0.4963(6) 0.0140(15) 0.211(10) Uani 1 1 d D U . . .
H48A H 0.7310 0.4745 0.0560 0.317 Uiso 1 1 calc GR . . . .
H48B H 0.7630 0.5049 0.0039 0.317 Uiso 1 1 calc GR . . . .
H48C H 0.7031 0.4859 -0.0376 0.317 Uiso 1 1 calc GR . . . .
C50 C 0.6418(4) 0.6362(4) 0.2334(9) 0.126(4) Uani 1 1 d D U . . .
H50A H 0.6417 0.6472 0.2895 0.151 Uiso 1 1 calc R . . . .
H50B H 0.6536 0.6586 0.1997 0.151 Uiso 1 1 calc R . . . .
C51 C 0.6821(6) 0.6020(5) 0.2391(11) 0.155(6) Uani 1 1 d D U . . .
H51A H 0.6804 0.5900 0.1833 0.186 Uiso 1 1 calc R . . . .
H51B H 0.6713 0.5803 0.2753 0.186 Uiso 1 1 calc R . . . .
C52 C 0.7410(6) 0.6156(7) 0.2728(12) 0.176(7) Uani 1 1 d D U . . .
H52A H 0.7672 0.5932 0.2679 0.264 Uiso 1 1 calc GR . . . .
H52B H 0.7444 0.6232 0.3313 0.264 Uiso 1 1 calc GR . . . .
H52C H 0.7500 0.6395 0.2415 0.264 Uiso 1 1 calc GR . . . .
C54 C 0.5869(4) 0.7688(3) 0.1911(7) 0.096(3) Uani 1 1 d D U . . .
H54A H 0.5676 0.7701 0.2389 0.116 Uiso 1 1 calc R . . . .
H54B H 0.5691 0.7891 0.1493 0.116 Uiso 1 1 calc R . . . .
C55 C 0.6480(5) 0.7788(4) 0.2188(11) 0.140(6) Uani 1 1 d D U . . .
H55A H 0.6653 0.7575 0.2589 0.168 Uiso 1 1 calc R . . . .
H55B H 0.6665 0.7771 0.1702 0.168 Uiso 1 1 calc R . . . .
C56 C 0.6603(7) 0.8199(5) 0.2578(12) 0.164(7) Uani 1 1 d D U . . .
H56A H 0.6982 0.8286 0.2523 0.246 Uiso 1 1 calc GR . . . .
H56B H 0.6582 0.8182 0.3166 0.246 Uiso 1 1 calc GR . . . .
H56C H 0.6325 0.8399 0.2302 0.246 Uiso 1 1 calc GR . . . .
C95B C 0.8590(12) 0.5656(6) 0.1889(10) 0.103(8) Uani 0.363(8) 1 d D U P A 2
H95C H 0.8999 0.5702 0.1921 0.123 Uiso 0.363(8) 1 calc R . P A 2
H95D H 0.8458 0.5858 0.2260 0.123 Uiso 0.363(8) 1 calc R . P A 2
C255 C 0.8200(13) 0.5214(10) 0.5289(16) 0.132(4) Uani 0.435(15) 1 d D U P B 2
H25A H 0.8008 0.5398 0.5628 0.159 Uiso 0.435(15) 1 calc R . P B 2
H25B H 0.8468 0.5040 0.5672 0.159 Uiso 0.435(15) 1 calc R . P B 2
C254 C 0.8520(6) 0.5470(4) 0.4788(10) 0.131(3) Uani 0.435(15) 1 d D U P B 2
H25C H 0.8750 0.5281 0.4518 0.157 Uiso 0.435(15) 1 calc R . P B 2
H25D H 0.8242 0.5600 0.4341 0.157 Uiso 0.435(15) 1 calc R . P B 2
C256 C 0.7771(14) 0.4945(12) 0.477(2) 0.145(7) Uani 0.435(15) 1 d D U P B 2
H25E H 0.7574 0.4784 0.5132 0.217 Uiso 0.435(15) 1 calc R . P B 2
H25F H 0.7499 0.5115 0.4399 0.217 Uiso 0.435(15) 1 calc R . P B 2
H25G H 0.7959 0.4758 0.4444 0.217 Uiso 0.435(15) 1 calc R . P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Cl11 C95A 1.700(9) . ?
Cl12 C95A 1.717(9) . ?
Cl7 C93 1.715(7) . ?
Cl8 C93 1.716(7) . ?
Cl9 C94 1.706(8) . ?
Cl10 C94 1.718(8) . ?
Cl14 C95B 1.703(8) . ?
Cl13 C95B 1.701(8) . ?
Cl1 C90 1.700(8) . ?
Cl2 C90 1.690(8) . ?
Cl3 C91 1.723(8) . ?
Cl4 C91 1.714(7) . ?
Cl5 C92 1.713(8) . ?
Cl6 C92 1.703(7) . ?
O141 C116 1.399(12) . ?
O141 C142 1.442(8) . ?
O145 C123 1.384(12) . ?
O145 C146 1.436(7) . ?
O149 C130 1.353(12) . ?
O149 C150 1.442(8) . ?
O153 C137 1.363(12) . ?
O153 C154 1.441(7) . ?
O153 C254 1.441(7) . ?
N101 C102 1.343(12) . ?
N101 C105 1.382(12) . ?
N101 C113 1.412(12) . ?
N103 C102 1.344(12) . ?
N103 C104 1.381(12) . ?
N103 C106 1.464(13) . ?
N107 C108 1.337(12) . ?
N107 C111 1.385(13) . ?
N107 C127 1.426(12) . ?
N109 C108 1.315(13) . ?
N109 C110 1.372(14) . ?
N109 C112 1.483(14) . ?
C104 C105 1.341(14) . ?
C110 C111 1.323(14) . ?
C113 C114 1.399(13) . ?
C113 C118 1.361(13) . ?
C114 C115 1.365(14) . ?
C115 C116 1.430(14) . ?
C115 C119 1.544(13) . ?
C116 C117 1.394(14) . ?
C117 C118 1.424(14) . ?
C117 C140 1.515(14) . ?
C119 C124 1.522(13) . ?
C120 C121 1.369(16) . ?
C120 C125 1.394(15) . ?
C121 C122 1.349(15) . ?
C122 C123 1.411(13) . ?
C122 C126 1.511(15) . ?
C123 C124 1.359(14) . ?
C124 C125 1.394(15) . ?
C126 C131 1.536(13) . ?
C127 C128 1.384(13) . ?
C127 C132 1.406(13) . ?
C128 C129 1.396(14) . ?
C129 C130 1.397(14) . ?
C129 C133 1.509(13) . ?
C130 C131 1.399(13) . ?
C131 C132 1.383(14) . ?
C133 C138 1.514(16) . ?
C134 C135 1.396(17) . ?
C134 C139 1.360(17) . ?
C135 C136 1.380(16) . ?
C136 C137 1.398(15) . ?
C136 C140 1.516(14) . ?
C137 C138 1.392(14) . ?
C138 C139 1.391(16) . ?
C142 C143 1.491(8) . ?
C143 C144 1.492(8) . ?
C146 C147 1.491(8) . ?
C147 C148 1.501(8) . ?
C150 C151 1.489(8) . ?
C151 C152 1.488(8) . ?
C154 C155 1.481(8) . ?
C155 C156 1.491(9) . ?
O41 C16 1.378(11) . ?
O41 C42 1.446(8) . ?
O45 C23 1.369(13) . ?
O45 C46 1.440(7) . ?
O49 C30 1.361(13) . ?
O49 C50 1.436(8) . ?
O53 C37 1.410(12) . ?
O53 C54 1.434(7) . ?
N1 C2 1.351(13) . ?
N1 C5 1.381(12) . ?
N1 C13 1.427(12) . ?
N3 C2 1.323(13) . ?
N3 C4 1.397(14) . ?
N3 C6 1.479(14) . ?
N7 C8 1.356(15) . ?
N7 C11 1.330(15) . ?
N7 C27 1.436(15) . ?
N9 C8 1.310(17) . ?
N9 C10 1.320(18) . ?
N9 C12 1.426(17) . ?
C4 C5 1.358(14) . ?
C10 C11 1.382(18) . ?
C13 C14 1.413(13) . ?
C13 C18 1.363(13) . ?
C14 C15 1.379(13) . ?
C15 C16 1.420(13) . ?
C15 C19 1.515(13) . ?
C16 C17 1.403(13) . ?
C17 C18 1.393(14) . ?
C17 C40 1.508(12) . ?
C19 C24 1.536(15) . ?
C20 C21 1.329(15) . ?
C20 C25 1.436(16) . ?
C21 C22 1.396(15) . ?
C22 C23 1.409(15) . ?
C22 C26 1.514(14) . ?
C23 C24 1.383(14) . ?
C24 C25 1.364(15) . ?
C26 C31 1.602(15) . ?
C27 C28 1.397(15) . ?
C27 C32 1.369(15) . ?
C28 C29 1.424(15) . ?
C29 C30 1.385(14) . ?
C29 C33 1.500(13) . ?
C30 C31 1.424(15) . ?
C31 C32 1.353(15) . ?
C33 C38 1.561(13) . ?
C34 C35 1.419(15) . ?
C34 C39 1.342(14) . ?
C35 C36 1.359(14) . ?
C36 C37 1.367(13) . ?
C36 C40 1.545(13) . ?
C37 C38 1.395(13) . ?
C38 C39 1.387(14) . ?
C42 C43 1.480(8) . ?
C43 C44 1.506(8) . ?
C46 C47 1.502(8) . ?
C47 C48 1.495(8) . ?
C50 C51 1.469(8) . ?
C51 C52 1.491(8) . ?
C54 C55 1.494(8) . ?
C55 C56 1.485(8) . ?
C255 C254 1.487(8) . ?
C255 C256 1.491(9) . ?

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
Cl11 C95A Cl12 111.3(11) . . ?
Cl7 C93 Cl8 112.8(6) . . ?
Cl9 C94 Cl10 110.1(7) . . ?
Cl2 C90 Cl1 111.4(9) . . ?
Cl4 C91 Cl3 111.0(7) . . ?
Cl6 C92 Cl5 121.8(8) . . ?
C116 O141 C142 114.3(8) . . ?
C123 O145 C146 111.6(7) . . ?
C130 O149 C150 110.8(8) . . ?
C137 O153 C154 113.5(9) . . ?
C137 O153 C254 113.5(9) . . ?
C102 N101 C105 106.7(9) . . ?
C102 N101 C113 126.2(8) . . ?
C105 N101 C113 127.1(9) . . ?
C102 N103 C104 107.1(9) . . ?
C102 N103 C106 126.8(8) . . ?
C104 N103 C106 126.1(9) . . ?
C108 N107 C111 106.5(9) . . ?
C108 N107 C127 124.7(9) . . ?
C111 N107 C127 128.8(8) . . ?
C108 N109 C110 108.4(10) . . ?
C108 N109 C112 126.2(11) . . ?
C110 N109 C112 125.4(10) . . ?
N101 C102 N103 109.9(8) . . ?
C105 C104 N103 107.8(9) . . ?
C104 C105 N101 108.5(9) . . ?
N109 C108 N107 109.5(10) . . ?
C111 C110 N109 107.3(10) . . ?
C110 C111 N107 108.3(10) . . ?
C114 C113 N101 117.7(9) . . ?
C118 C113 N101 120.7(9) . . ?
C118 C113 C114 121.5(10) . . ?
C115 C114 C113 118.8(9) . . ?
C114 C115 C116 120.3(9) . . ?
C114 C115 C119 122.8(9) . . ?
C116 C115 C119 116.8(9) . . ?
O141 C116 C115 120.6(9) . . ?
C117 C116 O141 118.8(9) . . ?
C117 C116 C115 120.5(10) . . ?
C116 C117 C118 116.9(10) . . ?
C116 C117 C140 120.7(10) . . ?
C118 C117 C140 122.3(9) . . ?
C113 C118 C117 121.3(9) . . ?
C124 C119 C115 109.5(8) . . ?
C121 C120 C125 119.8(12) . . ?
C122 C121 C120 120.9(10) . . ?
C121 C122 C123 119.9(11) . . ?
C121 C122 C126 120.1(9) . . ?
C123 C122 C126 120.0(10) . . ?
O145 C123 C122 120.1(10) . . ?
C124 C123 O145 119.8(9) . . ?
C124 C123 C122 120.0(10) . . ?
C123 C124 C119 121.9(10) . . ?
C123 C124 C125 119.6(10) . . ?
C125 C124 C119 118.4(10) . . ?
C120 C125 C124 119.6(12) . . ?
C122 C126 C131 108.8(9) . . ?
C128 C127 N107 120.8(9) . . ?
C128 C127 C132 121.9(10) . . ?
C132 C127 N107 117.3(9) . . ?
C127 C128 C129 118.9(9) . . ?
C128 C129 C130 119.6(9) . . ?
C128 C129 C133 120.3(9) . . ?
C130 C129 C133 119.9(9) . . ?
O149 C130 C129 119.7(9) . . ?
O149 C130 C131 119.3(9) . . ?
C129 C130 C131 120.7(10) . . ?
C130 C131 C126 119.6(9) . . ?
C132 C131 C126 119.8(9) . . ?
C132 C131 C130 120.0(9) . . ?
C131 C132 C127 118.7(9) . . ?
C129 C133 C138 111.1(9) . . ?
C139 C134 C135 116.5(14) . . ?
C136 C135 C134 123.7(13) . . ?
C135 C136 C137 116.8(11) . . ?
C135 C136 C140 120.8(11) . . ?
C137 C136 C140 122.4(11) . . ?
O153 C137 C136 118.3(10) . . ?
O153 C137 C138 119.6(11) . . ?
C138 C137 C136 122.1(11) . . ?
C137 C138 C133 123.1(11) . . ?
C139 C138 C133 119.5(10) . . ?
C139 C138 C137 117.2(12) . . ?
C134 C139 C138 123.8(12) . . ?
C117 C140 C136 109.4(8) . . ?
O141 C142 C143 113.0(10) . . ?
C142 C143 C144 114.7(12) . . ?
O145 C146 C147 108.9(8) . . ?
C146 C147 C148 111.6(9) . . ?
O149 C150 C151 109.1(9) . . ?
C152 C151 C150 111.5(12) . . ?
O153 C154 C155 111.4(13) . . ?
C154 C155 C156 105.6(18) . . ?
C16 O41 C42 119.0(8) . . ?
C23 O45 C46 114.1(8) . . ?
C30 O49 C50 119.3(9) . . ?
C37 O53 C54 112.7(7) . . ?
C2 N1 C5 108.5(8) . . ?
C2 N1 C13 124.5(8) . . ?
C5 N1 C13 127.0(9) . . ?
C2 N3 C4 108.1(10) . . ?
C2 N3 C6 126.2(10) . . ?
C4 N3 C6 125.5(9) . . ?
C8 N7 C27 124.9(12) . . ?
C11 N7 C8 108.0(12) . . ?
C11 N7 C27 127.1(11) . . ?
C8 N9 C10 107.7(13) . . ?
C8 N9 C12 123.0(14) . . ?
C10 N9 C12 129.3(15) . . ?
N3 C2 N1 109.1(10) . . ?
C5 C4 N3 107.6(9) . . ?
C4 C5 N1 106.8(9) . . ?
N9 C8 N7 109.3(13) . . ?
N9 C10 C11 109.0(15) . . ?
N7 C11 C10 105.7(13) . . ?
C14 C13 N1 117.3(8) . . ?
C18 C13 N1 120.9(9) . . ?
C18 C13 C14 121.8(9) . . ?
C15 C14 C13 119.4(9) . . ?
C14 C15 C16 118.4(9) . . ?
C14 C15 C19 120.2(9) . . ?
C16 C15 C19 121.0(9) . . ?
O41 C16 C15 119.7(9) . . ?
O41 C16 C17 118.9(9) . . ?
C17 C16 C15 121.2(9) . . ?
C16 C17 C40 118.8(9) . . ?
C18 C17 C16 118.7(9) . . ?
C18 C17 C40 122.2(9) . . ?
C13 C18 C17 120.1(9) . . ?
C15 C19 C24 108.7(8) . . ?
C21 C20 C25 118.3(12) . . ?
C20 C21 C22 122.8(12) . . ?
C21 C22 C23 118.7(10) . . ?
C21 C22 C26 121.7(11) . . ?
C23 C22 C26 119.6(11) . . ?
O45 C23 C22 121.1(9) . . ?
O45 C23 C24 119.9(11) . . ?
C24 C23 C22 119.0(11) . . ?
C23 C24 C19 121.3(11) . . ?
C25 C24 C19 117.6(10) . . ?
C25 C24 C23 121.0(11) . . ?
C24 C25 C20 120.0(11) . . ?
C22 C26 C31 109.6(9) . . ?
C28 C27 N7 117.0(11) . . ?
C32 C27 N7 121.8(10) . . ?
C32 C27 C28 121.2(12) . . ?
C27 C28 C29 119.4(11) . . ?
C28 C29 C33 119.6(10) . . ?
C30 C29 C28 117.9(10) . . ?
C30 C29 C33 122.1(10) . . ?
O49 C30 C29 119.3(10) . . ?
O49 C30 C31 119.6(10) . . ?
C29 C30 C31 120.9(11) . . ?
C30 C31 C26 116.8(10) . . ?
C32 C31 C26 122.5(10) . . ?
C32 C31 C30 119.7(11) . . ?
C31 C32 C27 120.7(11) . . ?
C29 C33 C38 107.2(8) . . ?
C39 C34 C35 120.3(11) . . ?
C36 C35 C34 119.3(10) . . ?
C35 C36 C37 120.1(10) . . ?
C35 C36 C40 117.5(9) . . ?
C37 C36 C40 121.8(9) . . ?
C36 C37 O53 121.3(9) . . ?
C36 C37 C38 120.8(10) . . ?
C38 C37 O53 117.9(8) . . ?
C37 C38 C33 122.3(9) . . ?
C39 C38 C33 118.9(9) . . ?
C39 C38 C37 118.7(9) . . ?
C34 C39 C38 120.6(10) . . ?
C17 C40 C36 109.5(8) . . ?
O41 C42 C43 110.6(10) . . ?
C42 C43 C44 108.9(12) . . ?
O45 C46 C47 107.6(9) . . ?
C48 C47 C46 111.7(13) . . ?
O49 C50 C51 110.7(11) . . ?
C50 C51 C52 111.8(13) . . ?
O53 C54 C55 109.3(8) . . ?
C56 C55 C54 115.5(11) . . ?
Cl13 C95B Cl14 113.1(12) . . ?
C254 C255 C256 113(2) . . ?
O153 C254 C255 119.4(15) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.232 0.049 0.144 376.7 119.0 ?
2 -0.232 0.451 0.644 376.7 107.7 ?
3 0.232 0.549 0.356 376.7 121.1 ?
4 0.232 0.951 -0.144 376.7 109.8 ?

_shelx_SHELXL_version_number     2014/7
_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 2.005
_oxdiff_exptl_absorpt_empirical_full_min 0.540
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_0123abc14
_database_code_depnum_ccdc_archive 'CCDC 1448988'
_audit_update_record             
;
2016-01-21 deposited with the CCDC.
2016-05-03 downloaded from the CCDC.
;

#====================================================================
# [calixNHC-{Rh(COD)I}2]
#--------------------------------------------------------------------
# Collected and solved by Adrian Chaplin
#--------------------------------------------------------------------  
# Start Validation Reply Form 

_vrf_PLAT301_0123abc14           
; 
PROBLEM: Main Residue  Disorder ............ Percentage =          8 Note  
RESPONSE: 
The structure contains a significant degree of disorder. 
See _publ_section_exptl_refinement.
;
#====================================================================

_audit_creation_date             2015-07-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3151 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            .
_chemical_name_systematic        .
_chemical_formula_moiety         'C64 H80 I2 N4 O4 Rh2'
_chemical_formula_sum            'C64 H80 I2 N4 O4 Rh2'
_chemical_formula_weight         1428.94
_chemical_absolute_configuration .
_chemical_melting_point          'not measured'
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'
I I -0.4742 1.8119 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.07898(15)
_cell_length_b                   27.7640(3)
_cell_length_c                   17.30754(19)
_cell_angle_alpha                90
_cell_angle_beta                 99.4834(11)
_cell_angle_gamma                90
_cell_volume                     6198.92(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    29712
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      33.2730
_cell_measurement_theta_min      2.5750
_shelx_estimated_absorpt_T_max   .
_shelx_estimated_absorpt_T_min   .
_exptl_absorpt_coefficient_mu    1.577
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82366
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   .
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.531
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    .
_exptl_crystal_description       block
_exptl_crystal_F_000             2880
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.12
_exptl_special_details           .
_exptl_transmission_factor_max   .
_exptl_transmission_factor_min   .
_diffrn_reflns_av_R_equivalents  0.0376
_diffrn_reflns_av_unetI/netI     0.0246
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            75467
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        26.372
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.935
_diffrn_ambient_temperature      200(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.2833
_diffrn_detector_type            Ruby
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   35.00  113.00   1.0000   11.0000
omega____ theta____ kappa____ phi______ frames
    -       23.1653  178.0000 -120.0000 78

#__ type_ start__ end____ width___ exp.time_
  2 omega   35.00  113.00   1.0000   11.0000
omega____ theta____ kappa____ phi______ frames
    -       23.1653  178.0000  -30.0000 78

#__ type_ start__ end____ width___ exp.time_
  3 omega  -10.00  102.00   1.0000   11.0000
omega____ theta____ kappa____ phi______ frames
    -       23.1653   77.0000    0.0000 112

#__ type_ start__ end____ width___ exp.time_
  4 omega -114.00  -57.00   1.0000   11.0000
omega____ theta____ kappa____ phi______ frames
    -      -24.2590 -178.0000 -120.0000 57

#__ type_ start__ end____ width___ exp.time_
  5 omega  -51.00   52.00   1.0000   11.0000
omega____ theta____ kappa____ phi______ frames
    -      -24.2590   38.0000  150.0000 103

#__ type_ start__ end____ width___ exp.time_
  6 omega   -3.00   33.00   1.0000   11.0000
omega____ theta____ kappa____ phi______ frames
    -       23.1653   38.0000  -90.0000 36

#__ type_ start__ end____ width___ exp.time_
  7 omega  -10.00  102.00   1.0000   11.0000
omega____ theta____ kappa____ phi______ frames
    -       23.1653   77.0000  150.0000 112
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction: Xcalibur, Ruby, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0236160000
_diffrn_orient_matrix_UB_12      0.0102406000
_diffrn_orient_matrix_UB_13      -0.0361086000
_diffrn_orient_matrix_UB_21      -0.0103845000
_diffrn_orient_matrix_UB_22      -0.0234063000
_diffrn_orient_matrix_UB_23      -0.0157770000
_diffrn_orient_matrix_UB_31      -0.0485435000
_diffrn_orient_matrix_UB_32      0.0000219000
_diffrn_orient_matrix_UB_33      0.0131944000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10426
_reflns_number_total             12663
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.053
_refine_diff_density_min         -1.033
_refine_diff_density_rms         0.238
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.165
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     713
_refine_ls_number_reflns         12663
_refine_ls_number_restraints     262
_refine_ls_R_factor_all          0.0420
_refine_ls_R_factor_gt           0.0304
_refine_ls_restrained_S_all      1.171
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0503P)²+0.3162P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0865
_refine_ls_wR_factor_ref         0.0943
_refine_special_details          .
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O61-C62A \\sim O61-C62 \\sim O69-C70 \\sim O69-C70A
 with sigma of 0.01
 C71-C70 \\sim C71A-C70A \\sim C72-C71 \\sim C72A-C71A \\sim C63-C62 \\sim
C63A-C62A \\sim C64-C63 ~
 C64A-C63A
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
O61 \\sim C62A \\sim C63A \\sim C64A \\sim C62 \\sim C64 \\sim C63 \\sim O69
\\sim C70A \\sim C71A \\sim C72A \\sim C70 \\sim C71 \\sim C72: within 1.7A
with sigma of 0.007 and sigma for terminal atoms of 0.014
Uanis(O61) \\sim Ueq, Uanis(C62A) \\sim Ueq, Uanis(C63A) \\sim Ueq, Uanis(C64A)
\\sim Ueq, Uanis(C62) \\sim Ueq, Uanis(C64) \\sim Ueq, Uanis(C63) \\sim Ueq,
Uanis(O69) \\sim Ueq, Uanis(C70A) \\sim Ueq, Uanis(C71A) \\sim Ueq, Uanis(C72A)
\\sim Ueq, Uanis(C70) \\sim Ueq, Uanis(C71) \\sim Ueq, Uanis(C72) \\sim Ueq:
with sigma of 0.007 and sigma for terminal atoms of 0.014
Uanis(C62A) = Uanis(C62)
Uanis(C63) = Uanis(C63A)
Uanis(C70) = Uanis(C70A)
Uanis(C71) = Uanis(C71A)
Uanis(C64) = Uanis(C64A)
Uanis(C72) = Uanis(C72A)
4. Others
 Sof(C70A)=Sof(H70C)=Sof(H70D)=Sof(C71A)=Sof(H71C)=Sof(H71D)=Sof(C72A)=
 Sof(H72D)=Sof(H72E)=Sof(H72F)=1-FVAR(1)
 Sof(C70)=Sof(H70A)=Sof(H70B)=Sof(C71)=Sof(H71A)=Sof(H71B)=Sof(C72)=Sof(H72A)=
 Sof(H72B)=Sof(H72C)=FVAR(1)
 Sof(C62A)=Sof(H62C)=Sof(H62D)=Sof(C63A)=Sof(H63C)=Sof(H63D)=Sof(C64A)=
 Sof(H64D)=Sof(H64E)=Sof(H64F)=1-FVAR(2)
 Sof(C62)=Sof(H62A)=Sof(H62B)=Sof(C63)=Sof(H63A)=Sof(H63B)=Sof(C64)=Sof(H64A)=
 Sof(H64B)=Sof(H64C)=FVAR(2)
5.a Ternary CH refined with riding coordinates:
 C5(H5), C6(H6), C9(H9), C10(H10), C13(H13), C14(H14), C17(H17), C18(H18)
5.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C8(H8A,H8B), C11(H11A,H11B), C12(H12A,H12B), C15(H15A,H15B),
 C16(H16A,H16B), C19(H19A,H19B), C20(H20A,H20B), C39(H39A,H39B), C46(H46A,H46B),
  C53(H53A,H53B), C60(H60A,H60B), C62(H62A,H62B), C62A(H62C,H62D), C63(H63A,
 H63B), C63A(H63C,H63D), C66(H66A,H66B), C67(H67A,H67B), C70(H70A,H70B),
 C70A(H70C,H70D), C71(H71A,H71B), C71A(H71C,H71D), C74(H74A,H74B), C75(H75A,
 H75B)
5.c Aromatic/amide H refined with riding coordinates:
 C23(H23), C24(H24), C29(H29), C30(H30), C34(H34), C38(H38), C40(H40),
 C41(H41), C45(H45), C48(H48), C52(H52), C54(H54), C55(H55), C59(H59)
5.d Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C32(H32A,H32B,H32C), C64(H64A,H64B,H64C), C64A(H64D,H64E,
 H64F), C68(H68A,H68B,H68C), C72(H72A,H72B,H72C), C72A(H72D,H72E,H72F),
 C76(H76A,H76B,H76C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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
I3 I 0.47592(2) 0.57701(2) 0.33793(2) 0.04359(8) Uani 1 1 d . . . . .
I4 I -0.01063(2) 0.58166(2) 0.59161(2) 0.04058(7) Uani 1 1 d . . . . .
Rh1 Rh 0.30403(2) 0.59479(2) 0.23323(2) 0.02469(7) Uani 1 1 d . . . . .
Rh2 Rh 0.16298(2) 0.58633(2) 0.69934(2) 0.03059(7) Uani 1 1 d . . . . .
O61 O 0.17797(17) 0.82186(7) 0.30217(12) 0.0343(5) Uani 1 1 d D U . . .
O65 O 0.36517(16) 0.80314(7) 0.45217(12) 0.0336(5) Uani 1 1 d . . . . .
O69 O 0.31272(16) 0.81067(7) 0.64135(12) 0.0338(5) Uani 1 1 d D U . . .
O73 O 0.12630(15) 0.80600(7) 0.49643(12) 0.0314(5) Uani 1 1 d . . . . .
N22 N 0.17257(18) 0.62404(8) 0.35955(13) 0.0249(5) Uani 1 1 d . . . . .
N25 N 0.1841(2) 0.54780(8) 0.34593(15) 0.0318(6) Uani 1 1 d . . . . .
N28 N 0.29982(18) 0.61360(9) 0.57579(14) 0.0284(5) Uani 1 1 d . . . . .
N31 N 0.2751(2) 0.53762(9) 0.58202(16) 0.0369(6) Uani 1 1 d . . . . .
C5 C 0.3816(3) 0.56742(13) 0.13973(19) 0.0403(8) Uani 1 1 d . . . . .
H5 H 0.4477 0.5498 0.1587 0.048 Uiso 1 1 calc R . . . .
C6 C 0.3917(3) 0.61678(12) 0.13986(19) 0.0382(8) Uani 1 1 d . . . . .
H6 H 0.4634 0.6288 0.1592 0.046 Uiso 1 1 calc R . . . .
C7 C 0.3271(3) 0.64903(13) 0.0799(2) 0.0438(8) Uani 1 1 d . . . . .
H7A H 0.3055 0.6306 0.0309 0.053 Uiso 1 1 calc R . . . .
H7B H 0.3700 0.6765 0.0677 0.053 Uiso 1 1 calc R . . . .
C8 C 0.2303(3) 0.66840(12) 0.10899(19) 0.0383(8) Uani 1 1 d . . . . .
H8A H 0.2483 0.6988 0.1381 0.046 Uiso 1 1 calc R . . . .
H8B H 0.1767 0.6759 0.0632 0.046 Uiso 1 1 calc R . . . .
C9 C 0.1857(2) 0.63356(11) 0.16133(17) 0.0298(6) Uani 1 1 d . . . . .
H9 H 0.1341 0.6485 0.1908 0.036 Uiso 1 1 calc R . . . .
C10 C 0.1699(3) 0.58430(11) 0.14725(19) 0.0335(7) Uani 1 1 d . . . . .
H10 H 0.1092 0.5707 0.1683 0.040 Uiso 1 1 calc R . . . .
C11 C 0.1935(3) 0.55893(13) 0.0747(2) 0.0448(8) Uani 1 1 d . . . . .
H11A H 0.1846 0.5820 0.0305 0.054 Uiso 1 1 calc R . . . .
H11B H 0.1432 0.5324 0.0610 0.054 Uiso 1 1 calc R . . . .
C12 C 0.3030(3) 0.53843(13) 0.0855(2) 0.0497(9) Uani 1 1 d . . . . .
H12A H 0.3018 0.5053 0.1064 0.060 Uiso 1 1 calc R . . . .
H12B H 0.3253 0.5364 0.0337 0.060 Uiso 1 1 calc R . . . .
C13 C 0.0776(3) 0.56316(14) 0.7920(2) 0.0506(10) Uani 1 1 d . . . . .
H13 H 0.0075 0.5493 0.7725 0.061 Uiso 1 1 calc R . . . .
C14 C 0.0808(3) 0.61268(13) 0.7936(2) 0.0429(8) Uani 1 1 d . . . . .
H14 H 0.0128 0.6286 0.7743 0.051 Uiso 1 1 calc R . . . .
C15 C 0.1521(3) 0.64137(14) 0.8537(2) 0.0484(9) Uani 1 1 d . . . . .
H15A H 0.1660 0.6227 0.9030 0.058 Uiso 1 1 calc R . . . .
H15B H 0.1167 0.6716 0.8645 0.058 Uiso 1 1 calc R . . . .
C16 C 0.2540(3) 0.65377(14) 0.8284(2) 0.0525(10) Uani 1 1 d . . . . .
H16A H 0.3077 0.6571 0.8755 0.063 Uiso 1 1 calc R . . . .
H16B H 0.2471 0.6853 0.8014 0.063 Uiso 1 1 calc R . . . .
C17 C 0.2897(3) 0.61668(13) 0.77427(19) 0.0406(8) Uani 1 1 d . . . . .
H17 H 0.3455 0.6287 0.7461 0.049 Uiso 1 1 calc R . . . .
C18 C 0.2913(3) 0.56677(14) 0.7845(2) 0.0499(9) Uani 1 1 d . . . . .
H18 H 0.3480 0.5500 0.7629 0.060 Uiso 1 1 calc R . . . .
C19 C 0.2608(4) 0.54265(17) 0.8563(2) 0.0735(14) Uani 1 1 d . . . . .
H19A H 0.3014 0.5126 0.8674 0.088 Uiso 1 1 calc R . . . .
H19B H 0.2791 0.5642 0.9020 0.088 Uiso 1 1 calc R . . . .
C20 C 0.1477(4) 0.53085(15) 0.8468(2) 0.0687(13) Uani 1 1 d . . . . .
H20A H 0.1261 0.5322 0.8989 0.082 Uiso 1 1 calc R . . . .
H20B H 0.1377 0.4973 0.8276 0.082 Uiso 1 1 calc R . . . .
C21 C 0.2168(2) 0.58990(10) 0.31906(17) 0.0250(6) Uani 1 1 d . . . . .
C23 C 0.1147(2) 0.60296(11) 0.41101(18) 0.0329(7) Uani 1 1 d . . . . .
H23 H 0.0769 0.6192 0.4456 0.039 Uiso 1 1 calc R . . . .
C24 C 0.1228(2) 0.55535(11) 0.40222(19) 0.0358(7) Uani 1 1 d . . . . .
H24 H 0.0919 0.5312 0.4297 0.043 Uiso 1 1 calc R . . . .
C26 C 0.2148(3) 0.50047(11) 0.3211(2) 0.0467(9) Uani 1 1 d . . . . .
H26A H 0.1915 0.4967 0.2646 0.070 Uiso 1 1 calc GR . . . .
H26B H 0.1832 0.4754 0.3493 0.070 Uiso 1 1 calc GR . . . .
H26C H 0.2905 0.4975 0.3326 0.070 Uiso 1 1 calc GR . . . .
C27 C 0.2494(2) 0.57976(10) 0.61308(18) 0.0299(7) Uani 1 1 d . . . . .
C29 C 0.3551(3) 0.59208(12) 0.5230(2) 0.0374(8) Uani 1 1 d . . . . .
H29 H 0.3962 0.6080 0.4903 0.045 Uiso 1 1 calc R . . . .
C30 C 0.3392(3) 0.54471(12) 0.5271(2) 0.0434(8) Uani 1 1 d . . . . .
H30 H 0.3669 0.5204 0.4978 0.052 Uiso 1 1 calc R . . . .
C32 C 0.2367(3) 0.49044(12) 0.6019(2) 0.0522(10) Uani 1 1 d . . . . .
H32A H 0.2954 0.4690 0.6196 0.078 Uiso 1 1 calc GR . . . .
H32B H 0.1935 0.4766 0.5556 0.078 Uiso 1 1 calc GR . . . .
H32C H 0.1952 0.4941 0.6438 0.078 Uiso 1 1 calc GR . . . .
C33 C 0.1773(2) 0.67491(9) 0.34717(15) 0.0231(6) Uani 1 1 d . . . . .
C34 C 0.2655(2) 0.69644(10) 0.32824(15) 0.0248(6) Uani 1 1 d . . . . .
H34 H 0.3256 0.6776 0.3260 0.030 Uiso 1 1 calc R . . . .
C35 C 0.2660(2) 0.74560(10) 0.31246(16) 0.0266(6) Uani 1 1 d . . . . .
C36 C 0.1774(2) 0.77257(10) 0.31665(16) 0.0270(6) Uani 1 1 d . . . . .
C37 C 0.0908(2) 0.75186(10) 0.34034(16) 0.0263(6) Uani 1 1 d . . . . .
C38 C 0.0915(2) 0.70261(10) 0.35418(16) 0.0248(6) Uani 1 1 d . . . . .
H38 H 0.0321 0.6877 0.3687 0.030 Uiso 1 1 calc R . . . .
C39 C 0.3665(2) 0.76848(11) 0.29753(17) 0.0327(7) Uani 1 1 d . . . . .
H39A H 0.3848 0.7558 0.2481 0.039 Uiso 1 1 calc R . . . .
H39B H 0.3574 0.8038 0.2921 0.039 Uiso 1 1 calc R . . . .
C40 C 0.6024(3) 0.71081(13) 0.4192(2) 0.0433(8) Uani 1 1 d . . . . .
H40 H 0.6580 0.6903 0.4116 0.052 Uiso 1 1 calc R . . . .
C41 C 0.5925(2) 0.72569(12) 0.4939(2) 0.0396(8) Uani 1 1 d . . . . .
H41 H 0.6403 0.7145 0.5376 0.048 Uiso 1 1 calc R . . . .
C42 C 0.5132(2) 0.75688(11) 0.50584(18) 0.0309(7) Uani 1 1 d . . . . .
C43 C 0.4464(2) 0.77369(10) 0.44048(18) 0.0291(6) Uani 1 1 d . . . . .
C44 C 0.4524(2) 0.75741(11) 0.36466(18) 0.0309(7) Uani 1 1 d . . . . .
C45 C 0.5316(2) 0.72582(12) 0.3559(2) 0.0388(8) Uani 1 1 d . . . . .
H45 H 0.5373 0.7143 0.3051 0.047 Uiso 1 1 calc R . . . .
C46 C 0.4905(2) 0.76745(11) 0.58742(18) 0.0314(7) Uani 1 1 d . . . . .
H46A H 0.4788 0.8024 0.5930 0.038 Uiso 1 1 calc R . . . .
H46B H 0.5506 0.7579 0.6270 0.038 Uiso 1 1 calc R . . . .
C47 C 0.3008(2) 0.66443(10) 0.59072(16) 0.0254(6) Uani 1 1 d . . . . .
C48 C 0.2145(2) 0.68769(10) 0.60958(16) 0.0277(6) Uani 1 1 d . . . . .
H48 H 0.1523 0.6702 0.6104 0.033 Uiso 1 1 calc R . . . .
C49 C 0.2184(2) 0.73635(10) 0.62729(16) 0.0263(6) Uani 1 1 d . . . . .
C50 C 0.3095(2) 0.76183(10) 0.62405(16) 0.0274(6) Uani 1 1 d . . . . .
C51 C 0.3947(2) 0.73966(10) 0.60090(16) 0.0272(6) Uani 1 1 d . . . . .
C52 C 0.3896(2) 0.69058(10) 0.58555(16) 0.0277(6) Uani 1 1 d . . . . .
H52 H 0.4480 0.6747 0.5712 0.033 Uiso 1 1 calc R . . . .
C53 C 0.1201(2) 0.76091(11) 0.64346(17) 0.0319(7) Uani 1 1 d . . . . .
H53A H 0.0984 0.7463 0.6904 0.038 Uiso 1 1 calc R . . . .
H53B H 0.1343 0.7955 0.6544 0.038 Uiso 1 1 calc R . . . .
C54 C -0.1235(2) 0.71747(12) 0.5121(2) 0.0414(8) Uani 1 1 d . . . . .
H54 H -0.1819 0.6978 0.5158 0.050 Uiso 1 1 calc R . . . .
C55 C -0.1124(2) 0.73755(11) 0.4415(2) 0.0370(7) Uani 1 1 d . . . . .
H55 H -0.1632 0.7314 0.3966 0.044 Uiso 1 1 calc R . . . .
C56 C -0.0277(2) 0.76684(10) 0.43457(18) 0.0304(7) Uani 1 1 d . . . . .
C57 C 0.0415(2) 0.77740(10) 0.50258(18) 0.0276(6) Uani 1 1 d . . . . .
C58 C 0.0339(2) 0.75596(11) 0.57467(18) 0.0301(7) Uani 1 1 d . . . . .
C59 C -0.0502(2) 0.72577(11) 0.5778(2) 0.0366(7) Uani 1 1 d . . . . .
H59 H -0.0573 0.7106 0.6259 0.044 Uiso 1 1 calc R . . . .
C60 C -0.0027(2) 0.78118(11) 0.35541(18) 0.0329(7) Uani 1 1 d . . . . .
H60A H 0.0132 0.8160 0.3549 0.039 Uiso 1 1 calc R . . . .
H60B H -0.0629 0.7747 0.3140 0.039 Uiso 1 1 calc R . . . .
C62 C 0.1517(4) 0.83200(18) 0.2190(3) 0.0461(11) Uani 0.767(6) 1 d D U P A 1
H62A H 0.0805 0.8205 0.1993 0.055 Uiso 0.767(6) 1 calc R . P A 1
H62B H 0.1999 0.8145 0.1904 0.055 Uiso 0.767(6) 1 calc R . P A 1
C62A C 0.1165(14) 0.8395(5) 0.2317(8) 0.0461(11) Uani 0.233(6) 1 d D U P A 2
H62C H 0.0428 0.8306 0.2295 0.055 Uiso 0.233(6) 1 calc R . P A 2
H62D H 0.1413 0.8262 0.1850 0.055 Uiso 0.233(6) 1 calc R . P A 2
C63 C 0.1581(4) 0.88491(17) 0.2033(4) 0.0557(12) Uani 0.767(6) 1 d D U P A 1
H63A H 0.2274 0.8968 0.2274 0.067 Uiso 0.767(6) 1 calc R . P A 1
H63B H 0.1505 0.8902 0.1461 0.067 Uiso 0.767(6) 1 calc R . P A 1
C63A C 0.1297(18) 0.8928(6) 0.2354(11) 0.0557(12) Uani 0.233(6) 1 d D U P A 2
H63C H 0.1041 0.9055 0.2821 0.067 Uiso 0.233(6) 1 calc R . P A 2
H63D H 0.2042 0.9010 0.2401 0.067 Uiso 0.233(6) 1 calc R . P A 2
C64 C 0.0773(6) 0.9133(2) 0.2346(4) 0.0790(17) Uani 0.767(6) 1 d D U P A 1
H64A H 0.0088 0.8997 0.2150 0.118 Uiso 0.767(6) 1 calc GR . P A 1
H64B H 0.0796 0.9469 0.2173 0.118 Uiso 0.767(6) 1 calc GR . P A 1
H64C H 0.0903 0.9120 0.2919 0.118 Uiso 0.767(6) 1 calc GR . P A 1
C64A C 0.0712(17) 0.9154(7) 0.1636(12) 0.0790(17) Uani 0.233(6) 1 d D U P A 2
H64D H 0.1031 0.9063 0.1183 0.118 Uiso 0.233(6) 1 calc GR . P A 2
H64E H 0.0728 0.9505 0.1694 0.118 Uiso 0.233(6) 1 calc GR . P A 2
H64F H -0.0008 0.9042 0.1557 0.118 Uiso 0.233(6) 1 calc GR . P A 2
C66 C 0.3715(3) 0.85287(13) 0.4322(2) 0.0527(9) Uani 1 1 d . . . . .
H66A H 0.3005 0.8655 0.4153 0.063 Uiso 1 1 calc R . . . .
H66B H 0.4092 0.8558 0.3873 0.063 Uiso 1 1 calc R . . . .
C67 C 0.4238(3) 0.88222(14) 0.4969(3) 0.0589(10) Uani 1 1 d . . . . .
H67A H 0.4982 0.8737 0.5081 0.071 Uiso 1 1 calc R . . . .
H67B H 0.3932 0.8759 0.5446 0.071 Uiso 1 1 calc R . . . .
C68 C 0.4116(4) 0.93639(14) 0.4749(3) 0.0772(14) Uani 1 1 d . . . . .
H68A H 0.4375 0.9421 0.4257 0.116 Uiso 1 1 calc GR . . . .
H68B H 0.4513 0.9559 0.5166 0.116 Uiso 1 1 calc GR . . . .
H68C H 0.3382 0.9454 0.4685 0.116 Uiso 1 1 calc GR . . . .
C70 C 0.3644(5) 0.8218(2) 0.7185(3) 0.0522(12) Uani 0.704(7) 1 d D U P B 1
H70A H 0.4367 0.8099 0.7257 0.063 Uiso 0.704(7) 1 calc R . P B 1
H70B H 0.3286 0.8060 0.7577 0.063 Uiso 0.704(7) 1 calc R . P B 1
C70A C 0.3322(14) 0.8172(5) 0.7255(5) 0.0522(12) Uani 0.296(7) 1 d D U P B 2
H70C H 0.4018 0.8041 0.7460 0.063 Uiso 0.296(7) 1 calc R . P B 2
H70D H 0.2811 0.7977 0.7483 0.063 Uiso 0.296(7) 1 calc R . P B 2
C71 C 0.3640(5) 0.8750(2) 0.7298(4) 0.0633(13) Uani 0.704(7) 1 d D U P B 1
H71A H 0.4091 0.8827 0.7800 0.076 Uiso 0.704(7) 1 calc R . P B 1
H71B H 0.3951 0.8902 0.6874 0.076 Uiso 0.704(7) 1 calc R . P B 1
C71A C 0.3272(14) 0.8677(5) 0.7541(10) 0.0633(13) Uani 0.296(7) 1 d D U P B 2
H71C H 0.2559 0.8801 0.7379 0.076 Uiso 0.296(7) 1 calc R . P B 2
H71D H 0.3418 0.8677 0.8121 0.076 Uiso 0.296(7) 1 calc R . P B 2
C72 C 0.2622(6) 0.8967(3) 0.7304(5) 0.093(2) Uani 0.704(7) 1 d D U P B 1
H72A H 0.2193 0.8929 0.6787 0.140 Uiso 0.704(7) 1 calc GR . P B 1
H72B H 0.2706 0.9310 0.7430 0.140 Uiso 0.704(7) 1 calc GR . P B 1
H72C H 0.2285 0.8807 0.7700 0.140 Uiso 0.704(7) 1 calc GR . P B 1
C72A C 0.4008(15) 0.9010(6) 0.7247(11) 0.093(2) Uani 0.296(7) 1 d D U P B 2
H72D H 0.3936 0.8980 0.6677 0.140 Uiso 0.296(7) 1 calc GR . P B 2
H72E H 0.4718 0.8927 0.7487 0.140 Uiso 0.296(7) 1 calc GR . P B 2
H72F H 0.3856 0.9341 0.7384 0.140 Uiso 0.296(7) 1 calc GR . P B 2
C74 C 0.1201(3) 0.85449(11) 0.5244(2) 0.0398(8) Uani 1 1 d . . . . .
H74A H 0.1911 0.8675 0.5393 0.048 Uiso 1 1 calc R . . . .
H74B H 0.0871 0.8541 0.5719 0.048 Uiso 1 1 calc R . . . .
C75 C 0.0594(3) 0.88725(12) 0.4648(2) 0.0504(9) Uani 1 1 d . . . . .
H75A H -0.0135 0.8763 0.4534 0.060 Uiso 1 1 calc R . . . .
H75B H 0.0885 0.8858 0.4155 0.060 Uiso 1 1 calc R . . . .
C76 C 0.0634(4) 0.93905(13) 0.4948(3) 0.0652(12) Uani 1 1 d . . . . .
H76A H 0.0288 0.9603 0.4533 0.098 Uiso 1 1 calc GR . . . .
H76B H 0.1358 0.9490 0.5098 0.098 Uiso 1 1 calc GR . . . .
H76C H 0.0281 0.9410 0.5404 0.098 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
I3 Rh1 2.6905(3) . ?
I4 Rh2 2.6934(3) . ?
Rh1 C5 2.183(3) . ?
Rh1 C6 2.216(3) . ?
Rh1 C9 2.114(3) . ?
Rh1 C10 2.126(3) . ?
Rh1 C21 2.021(3) . ?
Rh2 C13 2.196(3) . ?
Rh2 C14 2.220(3) . ?
Rh2 C17 2.105(3) . ?
Rh2 C18 2.114(4) . ?
Rh2 C27 2.024(3) . ?
O61 C36 1.391(3) . ?
O61 C62 1.452(4) . ?
O61 C62A 1.432(8) . ?
O65 C43 1.382(3) . ?
O65 C66 1.429(4) . ?
O69 C50 1.388(3) . ?
O69 C70 1.428(5) . ?
O69 C70A 1.449(8) . ?
O73 C57 1.383(3) . ?
O73 C74 1.437(4) . ?
N22 C21 1.363(3) . ?
N22 C23 1.390(3) . ?
N22 C33 1.432(3) . ?
N25 C21 1.354(3) . ?
N25 C24 1.376(4) . ?
N25 C26 1.459(4) . ?
N28 C27 1.369(4) . ?
N28 C29 1.391(4) . ?
N28 C47 1.434(4) . ?
N31 C27 1.353(4) . ?
N31 C30 1.381(4) . ?
N31 C32 1.465(4) . ?
C5 C6 1.377(5) . ?
C5 C12 1.505(5) . ?
C6 C7 1.518(5) . ?
C7 C8 1.535(4) . ?
C8 C9 1.507(4) . ?
C9 C10 1.399(4) . ?
C10 C11 1.515(4) . ?
C11 C12 1.523(5) . ?
C13 C14 1.376(5) . ?
C13 C20 1.502(6) . ?
C14 C15 1.505(5) . ?
C15 C16 1.510(5) . ?
C16 C17 1.516(5) . ?
C17 C18 1.397(5) . ?
C18 C19 1.521(5) . ?
C19 C20 1.497(6) . ?
C23 C24 1.337(4) . ?
C29 C30 1.335(5) . ?
C33 C34 1.386(4) . ?
C33 C38 1.382(4) . ?
C34 C35 1.392(4) . ?
C35 C36 1.391(4) . ?
C35 C39 1.520(4) . ?
C36 C37 1.390(4) . ?
C37 C38 1.388(4) . ?
C37 C60 1.528(4) . ?
C39 C44 1.509(4) . ?
C40 C41 1.384(5) . ?
C40 C45 1.378(5) . ?
C41 C42 1.392(4) . ?
C42 C43 1.391(4) . ?
C42 C46 1.518(4) . ?
C43 C44 1.402(4) . ?
C44 C45 1.385(4) . ?
C46 C51 1.521(4) . ?
C47 C48 1.386(4) . ?
C47 C52 1.384(4) . ?
C48 C49 1.384(4) . ?
C49 C50 1.395(4) . ?
C49 C53 1.521(4) . ?
C50 C51 1.389(4) . ?
C51 C52 1.388(4) . ?
C53 C58 1.506(4) . ?
C54 C55 1.372(5) . ?
C54 C59 1.381(5) . ?
C55 C56 1.395(4) . ?
C56 C57 1.393(4) . ?
C56 C60 1.513(4) . ?
C57 C58 1.401(4) . ?
C58 C59 1.390(4) . ?
C62 C63 1.499(5) . ?
C62A C63A 1.491(8) . ?
C63 C64 1.490(6) . ?
C63A C64A 1.487(8) . ?
C66 C67 1.461(5) . ?
C67 C68 1.553(5) . ?
C70 C71 1.489(6) . ?
C70A C71A 1.493(8) . ?
C71 C72 1.464(7) . ?
C71A C72A 1.482(8) . ?
C74 C75 1.500(5) . ?
C75 C76 1.527(5) . ?

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
C5 Rh1 I3 89.81(10) . . ?
C5 Rh1 C6 36.47(12) . . ?
C6 Rh1 I3 93.81(9) . . ?
C9 Rh1 I3 159.96(8) . . ?
C9 Rh1 C5 97.21(12) . . ?
C9 Rh1 C6 81.20(12) . . ?
C9 Rh1 C10 38.52(11) . . ?
C10 Rh1 I3 161.48(8) . . ?
C10 Rh1 C5 82.19(13) . . ?
C10 Rh1 C6 89.65(13) . . ?
C21 Rh1 I3 90.16(9) . . ?
C21 Rh1 C5 155.36(12) . . ?
C21 Rh1 C6 167.71(11) . . ?
C21 Rh1 C9 91.13(11) . . ?
C21 Rh1 C10 90.27(12) . . ?
C13 Rh2 I4 91.12(11) . . ?
C13 Rh2 C14 36.30(13) . . ?
C14 Rh2 I4 94.00(10) . . ?
C17 Rh2 I4 159.10(10) . . ?
C17 Rh2 C13 96.34(14) . . ?
C17 Rh2 C14 80.93(13) . . ?
C17 Rh2 C18 38.67(14) . . ?
C18 Rh2 I4 162.22(11) . . ?
C18 Rh2 C13 81.71(15) . . ?
C18 Rh2 C14 89.81(14) . . ?
C27 Rh2 I4 89.68(9) . . ?
C27 Rh2 C13 157.71(13) . . ?
C27 Rh2 C14 165.59(12) . . ?
C27 Rh2 C17 90.70(13) . . ?
C27 Rh2 C18 90.92(13) . . ?
C36 O61 C62 111.2(3) . . ?
C36 O61 C62A 118.1(7) . . ?
C43 O65 C66 117.4(2) . . ?
C50 O69 C70 114.0(3) . . ?
C50 O69 C70A 109.5(6) . . ?
C57 O73 C74 114.9(2) . . ?
C21 N22 C23 111.0(2) . . ?
C21 N22 C33 125.2(2) . . ?
C23 N22 C33 123.6(2) . . ?
C21 N25 C24 111.5(2) . . ?
C21 N25 C26 123.9(2) . . ?
C24 N25 C26 124.5(2) . . ?
C27 N28 C29 111.0(2) . . ?
C27 N28 C47 125.5(2) . . ?
C29 N28 C47 123.4(2) . . ?
C27 N31 C30 111.7(3) . . ?
C27 N31 C32 124.2(3) . . ?
C30 N31 C32 124.1(3) . . ?
C6 C5 Rh1 73.05(17) . . ?
C6 C5 C12 126.1(3) . . ?
C12 C5 Rh1 107.2(2) . . ?
C5 C6 Rh1 70.47(17) . . ?
C5 C6 C7 122.9(3) . . ?
C7 C6 Rh1 111.4(2) . . ?
C6 C7 C8 112.2(3) . . ?
C9 C8 C7 113.2(3) . . ?
C8 C9 Rh1 111.3(2) . . ?
C10 C9 Rh1 71.19(18) . . ?
C10 C9 C8 125.7(3) . . ?
C9 C10 Rh1 70.28(18) . . ?
C9 C10 C11 123.7(3) . . ?
C11 C10 Rh1 112.7(2) . . ?
C10 C11 C12 112.8(3) . . ?
C5 C12 C11 114.1(3) . . ?
C14 C13 Rh2 72.79(17) . . ?
C14 C13 C20 124.8(4) . . ?
C20 C13 Rh2 107.8(3) . . ?
C13 C14 Rh2 70.91(18) . . ?
C13 C14 C15 123.8(4) . . ?
C15 C14 Rh2 111.3(2) . . ?
C14 C15 C16 113.3(3) . . ?
C15 C16 C17 113.6(3) . . ?
C16 C17 Rh2 111.2(2) . . ?
C18 C17 Rh2 71.0(2) . . ?
C18 C17 C16 126.5(3) . . ?
C17 C18 Rh2 70.30(19) . . ?
C17 C18 C19 122.7(3) . . ?
C19 C18 Rh2 113.5(3) . . ?
C20 C19 C18 113.1(4) . . ?
C19 C20 C13 115.3(3) . . ?
N22 C21 Rh1 132.1(2) . . ?
N25 C21 Rh1 124.0(2) . . ?
N25 C21 N22 103.8(2) . . ?
C24 C23 N22 106.4(2) . . ?
C23 C24 N25 107.3(2) . . ?
N28 C27 Rh2 131.1(2) . . ?
N31 C27 Rh2 125.2(2) . . ?
N31 C27 N28 103.6(2) . . ?
C30 C29 N28 106.6(3) . . ?
C29 C30 N31 107.2(3) . . ?
C34 C33 N22 121.3(2) . . ?
C38 C33 N22 118.7(2) . . ?
C38 C33 C34 120.0(3) . . ?
C33 C34 C35 120.0(3) . . ?
C34 C35 C39 118.4(3) . . ?
C36 C35 C34 119.1(3) . . ?
C36 C35 C39 122.3(3) . . ?
C35 C36 O61 119.4(2) . . ?
C37 C36 O61 119.3(3) . . ?
C37 C36 C35 121.2(3) . . ?
C36 C37 C60 123.0(3) . . ?
C38 C37 C36 118.4(3) . . ?
C38 C37 C60 118.5(3) . . ?
C33 C38 C37 121.0(3) . . ?
C44 C39 C35 109.8(2) . . ?
C45 C40 C41 119.9(3) . . ?
C40 C41 C42 120.7(3) . . ?
C41 C42 C46 121.5(3) . . ?
C43 C42 C41 118.1(3) . . ?
C43 C42 C46 119.9(3) . . ?
O65 C43 C42 118.3(3) . . ?
O65 C43 C44 119.4(3) . . ?
C42 C43 C44 121.9(3) . . ?
C43 C44 C39 120.4(3) . . ?
C45 C44 C39 121.4(3) . . ?
C45 C44 C43 117.7(3) . . ?
C40 C45 C44 121.4(3) . . ?
C42 C46 C51 109.7(2) . . ?
C48 C47 N28 121.1(2) . . ?
C52 C47 N28 119.2(2) . . ?
C52 C47 C48 119.7(3) . . ?
C49 C48 C47 120.3(3) . . ?
C48 C49 C50 119.2(3) . . ?
C48 C49 C53 118.4(3) . . ?
C50 C49 C53 122.2(3) . . ?
O69 C50 C49 118.9(2) . . ?
O69 C50 C51 119.9(3) . . ?
C51 C50 C49 121.2(3) . . ?
C50 C51 C46 122.7(3) . . ?
C52 C51 C46 118.9(3) . . ?
C52 C51 C50 118.3(3) . . ?
C47 C52 C51 121.1(3) . . ?
C58 C53 C49 111.1(2) . . ?
C55 C54 C59 120.3(3) . . ?
C54 C55 C56 121.0(3) . . ?
C55 C56 C60 121.6(3) . . ?
C57 C56 C55 117.7(3) . . ?
C57 C56 C60 120.2(3) . . ?
O73 C57 C56 118.3(3) . . ?
O73 C57 C58 119.2(3) . . ?
C56 C57 C58 122.1(3) . . ?
C57 C58 C53 120.8(3) . . ?
C59 C58 C53 121.2(3) . . ?
C59 C58 C57 117.6(3) . . ?
C54 C59 C58 121.0(3) . . ?
C56 C60 C37 108.2(2) . . ?
O61 C62 C63 111.0(4) . . ?
O61 C62A C63A 104.9(10) . . ?
C64 C63 C62 112.9(5) . . ?
C64A C63A C62A 110.0(13) . . ?
O65 C66 C67 113.0(3) . . ?
C66 C67 C68 109.6(4) . . ?
O69 C70 C71 109.1(5) . . ?
O69 C70A C71A 116.1(11) . . ?
C72 C71 C70 115.6(6) . . ?
C72A C71A C70A 113.9(14) . . ?
O73 C74 C75 112.9(3) . . ?
C74 C75 C76 110.7(3) . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_0134abc14
_database_code_depnum_ccdc_archive 'CCDC 1448989'
_audit_update_record             
;
2016-01-21 deposited with the CCDC.
2016-05-03 downloaded from the CCDC.
;
#====================================================================

_audit_creation_date             2015-07-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3151 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            .
_chemical_name_systematic        .
_chemical_formula_moiety         'C19 H32 I N2 Rh'
_chemical_formula_sum            'C19 H32 I N2 Rh'
_chemical_formula_weight         518.27
_chemical_absolute_configuration .
_chemical_melting_point          'not measured'
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'
I I -0.4742 1.8119 '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'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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'

_cell_length_a                   10.94671(13)
_cell_length_b                   13.02535(13)
_cell_length_c                   14.51455(15)
_cell_angle_alpha                90
_cell_angle_beta                 96.9118(10)
_cell_angle_gamma                90
_cell_volume                     2054.51(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    17947
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      34.1850
_cell_measurement_theta_min      3.1270
_shelx_estimated_absorpt_T_max   .
_shelx_estimated_absorpt_T_min   .
_exptl_absorpt_coefficient_mu    2.336
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90068
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   .
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.676
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    .
_exptl_crystal_description       prism
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_special_details           .
_exptl_transmission_factor_max   .
_exptl_transmission_factor_min   .
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_av_unetI/netI     0.0208
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            25165
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        26.372
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.932
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.2833
_diffrn_detector_type            Ruby
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   32.00  112.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       23.1653 -178.0000 -120.0000 80

#__ type_ start__ end____ width___ exp.time_
  2 omega   -6.00   97.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       23.1653   57.0000   90.0000 103

#__ type_ start__ end____ width___ exp.time_
  3 omega   -6.00   97.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       23.1653   57.0000    0.0000 103

#__ type_ start__ end____ width___ exp.time_
  4 omega  -56.00   57.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       23.1653  -77.0000  -90.0000 113

#__ type_ start__ end____ width___ exp.time_
  5 omega   -3.00   99.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       23.1653   38.0000 -120.0000 102

#__ type_ start__ end____ width___ exp.time_
  6 omega  -66.00  -41.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       23.1653    0.0000  -60.0000 25

#__ type_ start__ end____ width___ exp.time_
  7 omega -114.00  -57.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -24.2590 -178.0000  -60.0000 57
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction: Xcalibur, Ruby, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0275312000
_diffrn_orient_matrix_UB_12      0.0408149000
_diffrn_orient_matrix_UB_13      -0.0224260000
_diffrn_orient_matrix_UB_21      0.0511616000
_diffrn_orient_matrix_UB_22      -0.0318197000
_diffrn_orient_matrix_UB_23      -0.0056231000
_diffrn_orient_matrix_UB_31      -0.0297365000
_diffrn_orient_matrix_UB_32      -0.0169530000
_diffrn_orient_matrix_UB_33      -0.0434593000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3853
_reflns_number_total             4192
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.701
_refine_diff_density_min         -0.851
_refine_diff_density_rms         0.280
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.231
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     214
_refine_ls_number_reflns         4192
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0227
_refine_ls_R_factor_gt           0.0183
_refine_ls_restrained_S_all      1.231
_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)+(0.0338P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0507
_refine_ls_wR_factor_ref         0.0636
_refine_special_details          .
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C3(H3), C4(H4), C7(H7), C8(H8), C16(H16), C19(H19)
2.b Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C6(H6A,H6B), C9(H9A,H9B), C10(H10A,H10B)
2.c Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C20(H20A,H20B,H20C), C21(H21A,H21B,
 H21C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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
I2 I 0.72655(2) 0.68289(2) 0.11403(2) 0.02106(7) Uani 1 1 d . . . . .
Rh1 Rh 0.68976(2) 0.53394(2) 0.23434(2) 0.01269(7) Uani 1 1 d . . . . .
N12 N 0.79563(19) 0.38834(15) 0.09875(14) 0.0158(4) Uani 1 1 d . . . . .
N15 N 0.93684(19) 0.44610(16) 0.20244(14) 0.0166(4) Uani 1 1 d . . . . .
C3 C 0.5205(2) 0.6056(2) 0.27818(18) 0.0186(5) Uani 1 1 d . . . . .
H3 H 0.4814 0.6584 0.2341 0.022 Uiso 1 1 calc R . . . .
C4 C 0.6220(2) 0.63999(19) 0.33483(18) 0.0184(5) Uani 1 1 d . . . . .
H4 H 0.6426 0.7136 0.3247 0.022 Uiso 1 1 calc R . . . .
C5 C 0.6672(3) 0.6009(2) 0.43037(18) 0.0231(6) Uani 1 1 d . . . . .
H5A H 0.6152 0.6300 0.4752 0.028 Uiso 1 1 calc R . . . .
H5B H 0.7524 0.6254 0.4480 0.028 Uiso 1 1 calc R . . . .
C6 C 0.6654(3) 0.4824(2) 0.43773(18) 0.0214(6) Uani 1 1 d . . . . .
H6A H 0.7260 0.4604 0.4901 0.026 Uiso 1 1 calc R . . . .
H6B H 0.5829 0.4599 0.4509 0.026 Uiso 1 1 calc R . . . .
C7 C 0.6955(2) 0.43126(19) 0.34917(17) 0.0182(5) Uani 1 1 d . . . . .
H7 H 0.7703 0.3866 0.3577 0.022 Uiso 1 1 calc R . . . .
C8 C 0.6057(2) 0.39943(19) 0.27709(18) 0.0194(5) Uani 1 1 d . . . . .
H8 H 0.6287 0.3360 0.2444 0.023 Uiso 1 1 calc R . . . .
C9 C 0.4687(3) 0.4151(2) 0.2738(2) 0.0252(6) Uani 1 1 d . . . . .
H9A H 0.4356 0.3638 0.3146 0.030 Uiso 1 1 calc R . . . .
H9B H 0.4295 0.4027 0.2097 0.030 Uiso 1 1 calc R . . . .
C10 C 0.4332(2) 0.5231(2) 0.3041(2) 0.0241(6) Uani 1 1 d . . . . .
H10A H 0.3489 0.5392 0.2748 0.029 Uiso 1 1 calc R . . . .
H10B H 0.4322 0.5236 0.3722 0.029 Uiso 1 1 calc R . . . .
C11 C 0.8139(2) 0.44986(18) 0.17441(17) 0.0145(5) Uani 1 1 d . . . . .
C13 C 0.9078(2) 0.3476(2) 0.07864(18) 0.0201(5) Uani 1 1 d . . . . .
C14 C 0.9961(2) 0.3837(2) 0.14364(18) 0.0196(5) Uani 1 1 d . . . . .
C16 C 0.6723(2) 0.3782(2) 0.04590(17) 0.0189(5) Uani 1 1 d . . . . .
H16 H 0.6137 0.4141 0.0828 0.023 Uiso 1 1 calc R . . . .
C17 C 0.6644(3) 0.4328(2) -0.04719(19) 0.0295(7) Uani 1 1 d . . . . .
H17A H 0.6960 0.5029 -0.0380 0.044 Uiso 1 1 calc GR . . . .
H17B H 0.5784 0.4351 -0.0753 0.044 Uiso 1 1 calc GR . . . .
H17C H 0.7137 0.3955 -0.0883 0.044 Uiso 1 1 calc GR . . . .
C18 C 0.6295(3) 0.2670(2) 0.0363(2) 0.0302(7) Uani 1 1 d . . . . .
H18A H 0.6761 0.2312 -0.0076 0.045 Uiso 1 1 calc GR . . . .
H18B H 0.5416 0.2651 0.0133 0.045 Uiso 1 1 calc GR . . . .
H18C H 0.6433 0.2331 0.0969 0.045 Uiso 1 1 calc GR . . . .
C19 C 0.9918(2) 0.5101(2) 0.28112(18) 0.0209(6) Uani 1 1 d . . . . .
H19 H 0.9213 0.5401 0.3100 0.025 Uiso 1 1 calc R . . . .
C20 C 1.0630(3) 0.6004(2) 0.2482(2) 0.0304(7) Uani 1 1 d . . . . .
H20A H 1.1320 0.5749 0.2175 0.046 Uiso 1 1 calc GR . . . .
H20B H 1.0944 0.6429 0.3016 0.046 Uiso 1 1 calc GR . . . .
H20C H 1.0084 0.6417 0.2043 0.046 Uiso 1 1 calc GR . . . .
C21 C 1.0659(3) 0.4464(3) 0.3565(2) 0.0332(7) Uani 1 1 d . . . . .
H21A H 1.0187 0.3852 0.3695 0.050 Uiso 1 1 calc GR . . . .
H21B H 1.0826 0.4876 0.4131 0.050 Uiso 1 1 calc GR . . . .
H21C H 1.1438 0.4256 0.3353 0.050 Uiso 1 1 calc GR . . . .
C22 C 0.9220(3) 0.2738(2) 0.0011(2) 0.0302(7) Uani 1 1 d . . . . .
H22A H 0.8932 0.2057 0.0173 0.045 Uiso 1 1 calc GR . . . .
H22B H 1.0089 0.2699 -0.0088 0.045 Uiso 1 1 calc GR . . . .
H22C H 0.8732 0.2978 -0.0559 0.045 Uiso 1 1 calc GR . . . .
C23 C 1.1308(3) 0.3598(2) 0.1561(2) 0.0304(7) Uani 1 1 d . . . . .
H23A H 1.1777 0.4232 0.1701 0.046 Uiso 1 1 calc GR . . . .
H23B H 1.1541 0.3295 0.0989 0.046 Uiso 1 1 calc GR . . . .
H23C H 1.1491 0.3112 0.2074 0.046 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
I2 Rh1 2.6729(2) . ?
Rh1 C3 2.234(2) . ?
Rh1 C4 2.202(2) . ?
Rh1 C7 2.132(2) . ?
Rh1 C8 2.107(2) . ?
Rh1 C11 2.021(2) . ?
N12 C11 1.355(3) . ?
N12 C13 1.400(3) . ?
N12 C16 1.476(3) . ?
N15 C11 1.360(3) . ?
N15 C14 1.394(3) . ?
N15 C19 1.482(3) . ?
C3 C4 1.375(4) . ?
C3 C10 1.516(4) . ?
C4 C5 1.504(4) . ?
C5 C6 1.546(4) . ?
C6 C7 1.519(3) . ?
C7 C8 1.409(4) . ?
C8 C9 1.509(4) . ?
C9 C10 1.537(4) . ?
C13 C14 1.351(4) . ?
C13 C22 1.502(4) . ?
C14 C23 1.497(4) . ?
C16 C17 1.520(4) . ?
C16 C18 1.523(4) . ?
C19 C20 1.519(4) . ?
C19 C21 1.526(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
C3 Rh1 I2 94.47(7) . . ?
C4 Rh1 I2 93.82(7) . . ?
C4 Rh1 C3 36.10(9) . . ?
C7 Rh1 I2 166.77(7) . . ?
C7 Rh1 C3 89.24(10) . . ?
C7 Rh1 C4 81.73(10) . . ?
C8 Rh1 I2 154.35(7) . . ?
C8 Rh1 C3 81.78(10) . . ?
C8 Rh1 C4 97.62(10) . . ?
C8 Rh1 C7 38.82(10) . . ?
C11 Rh1 I2 87.15(7) . . ?
C11 Rh1 C3 166.45(10) . . ?
C11 Rh1 C4 157.31(10) . . ?
C11 Rh1 C7 92.21(10) . . ?
C11 Rh1 C8 90.93(10) . . ?
C11 N12 C13 110.2(2) . . ?
C11 N12 C16 120.7(2) . . ?
C13 N12 C16 128.9(2) . . ?
C11 N15 C14 110.8(2) . . ?
C11 N15 C19 120.4(2) . . ?
C14 N15 C19 128.7(2) . . ?
C4 C3 Rh1 70.65(14) . . ?
C4 C3 C10 124.8(2) . . ?
C10 C3 Rh1 110.10(17) . . ?
C3 C4 Rh1 73.25(15) . . ?
C3 C4 C5 126.4(2) . . ?
C5 C4 Rh1 107.35(16) . . ?
C4 C5 C6 113.3(2) . . ?
C7 C6 C5 111.9(2) . . ?
C6 C7 Rh1 113.41(17) . . ?
C8 C7 Rh1 69.63(14) . . ?
C8 C7 C6 123.7(2) . . ?
C7 C8 Rh1 71.56(14) . . ?
C7 C8 C9 125.8(2) . . ?
C9 C8 Rh1 110.24(17) . . ?
C8 C9 C10 113.5(2) . . ?
C3 C10 C9 112.9(2) . . ?
N12 C11 Rh1 128.92(18) . . ?
N12 C11 N15 105.4(2) . . ?
N15 C11 Rh1 125.68(18) . . ?
N12 C13 C22 124.8(2) . . ?
C14 C13 N12 107.1(2) . . ?
C14 C13 C22 128.0(3) . . ?
N15 C14 C23 124.8(2) . . ?
C13 C14 N15 106.5(2) . . ?
C13 C14 C23 128.6(2) . . ?
N12 C16 C17 111.8(2) . . ?
N12 C16 C18 112.6(2) . . ?
C17 C16 C18 112.3(2) . . ?
N15 C19 C20 111.7(2) . . ?
N15 C19 C21 112.2(2) . . ?
C20 C19 C21 113.4(2) . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_0096abc14a
_database_code_depnum_ccdc_archive 'CCDC 1448990'
_audit_update_record             
;
2016-01-21 deposited with the CCDC.
2016-05-03 downloaded from the CCDC.
;

#====================================================================
# [calixNHC-Ag][BArF4]
#--------------------------------------------------------------------
# Collected and solved by Adrian Chaplin
#--------------------------------------------------------------------  
# Start Validation Reply Form 

_vrf_PLAT301_0096abc14a          
; 
PROBLEM: Main Residue  Disorder ............ Percentage =         29 Note   
RESPONSE: 
The structure contains a significant degree of disorder. 
See _publ_section_exptl_refinement.
;

_vrf_PLAT606_0096abc14a          
; 
PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure        ! Info 
RESPONSE: 
Problematic solvent disorder in the solution was treated using the SQUEEZE 
algorithm.  See _platon_squeeze for details. 
;
#====================================================================


_audit_creation_date             2015-07-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3151 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            .
_chemical_name_systematic        .
_chemical_formula_moiety         'C48 H56 Ag N4 O4, C32 H12 B F24'
_chemical_formula_sum            'C80 H68 Ag B F24 N4 O4'
_chemical_formula_weight         1724.06
_chemical_absolute_configuration .
_chemical_melting_point          'not measured'
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'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.5261(8)
_cell_length_b                   19.1677(9)
_cell_length_c                   20.4328(7)
_cell_angle_alpha                85.952(3)
_cell_angle_beta                 77.095(5)
_cell_angle_gamma                80.605(5)
_cell_volume                     4338.4(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7782
_cell_measurement_temperature    250(2)
_cell_measurement_theta_max      25.4370
_cell_measurement_theta_min      3.7790
_shelx_estimated_absorpt_T_max   .
_shelx_estimated_absorpt_T_min   .
_exptl_absorpt_coefficient_mu    0.331
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92560
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   .
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    .
_exptl_crystal_description       block
_exptl_crystal_F_000             1752
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_exptl_special_details           .
_exptl_transmission_factor_max   .
_exptl_transmission_factor_min   .
_diffrn_reflns_av_R_equivalents  0.0584
_diffrn_reflns_av_unetI/netI     0.0871
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            38190
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.682
_diffrn_reflns_theta_max         25.682
_diffrn_reflns_theta_min         3.357
_diffrn_ambient_temperature      250(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.2833
_diffrn_detector_type            Ruby
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -24.00    2.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.3716  -99.0000   90.0000 26

#__ type_ start__ end____ width___ exp.time_
  2 omega  -61.00   42.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       16.4341  -19.0000  -60.0000 103

#__ type_ start__ end____ width___ exp.time_
  3 omega   34.00   70.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       16.4341   38.0000  -30.0000 36

#__ type_ start__ end____ width___ exp.time_
  4 omega  -16.00   24.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.3716  -99.0000  -60.0000 40

#__ type_ start__ end____ width___ exp.time_
  5 omega    3.00   83.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       16.4341   38.0000  120.0000 80

#__ type_ start__ end____ width___ exp.time_
  6 omega   42.00  105.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       16.4341  178.0000  -30.0000 63

#__ type_ start__ end____ width___ exp.time_
  7 omega -105.00  -61.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.3716 -178.0000   60.0000 44
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction: Xcalibur, Ruby, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0468444000
_diffrn_orient_matrix_UB_12      -0.0288386000
_diffrn_orient_matrix_UB_13      0.0009307000
_diffrn_orient_matrix_UB_21      0.0385936000
_diffrn_orient_matrix_UB_22      0.0237578000
_diffrn_orient_matrix_UB_23      0.0043996000
_diffrn_orient_matrix_UB_31      -0.0198947000
_diffrn_orient_matrix_UB_32      -0.0035405000
_diffrn_orient_matrix_UB_33      0.0353509000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10036
_reflns_number_total             16436
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.016
_refine_diff_density_min         -0.462
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1269
_refine_ls_number_reflns         16436
_refine_ls_number_restraints     883
_refine_ls_R_factor_all          0.1092
_refine_ls_R_factor_gt           0.0618
_refine_ls_restrained_S_all      1.082
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0889P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1515
_refine_ls_wR_factor_ref         0.1860
_refine_special_details          .
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C207-F1 \\sim C207-F2 \\sim C207-F3 \\sim C207-F1A \\sim C207-F2A \\sim
C207-F3A
 with sigma of 0.01
 F1-F2 \\sim F2-F3 \\sim F3-F1 \\sim F1A-F2A \\sim F2A-F3A \\sim F3A-F1A
 with sigma of 0.01
 C203-F1 \\sim C203-F2 \\sim C203-F3 \\sim C203-F1A \\sim C203-F2A \\sim
C203-F3A
 with sigma of 0.01
 C208-F4 \\sim C208-F5 \\sim C208-F6 \\sim C208-F4A \\sim C208-F5A \\sim
C208-F6A
 with sigma of 0.01
 F4-F5 \\sim F5-F6 \\sim F6-F4 \\sim F4A-F5A \\sim F5A-F6A \\sim F6A-F4A
 with sigma of 0.01
 C205-F4 \\sim C205-F5 \\sim C205-F6 \\sim C205-F4A \\sim C205-F5A \\sim
C205-F6A
 with sigma of 0.01
 C215-F7 \\sim C215-F8 \\sim C215-F9 \\sim C215-F7A \\sim C215-F8A \\sim
C215-F9A
 with sigma of 0.01
 F7-F8 \\sim F8-F9 \\sim F9-F7 \\sim F7A-F8A \\sim F8A-F9A \\sim F9A-F7A
 with sigma of 0.01
 C211-F7 \\sim C211-F8 \\sim C211-F9 \\sim C211-F7A \\sim C211-F8A \\sim
C211-F9A
 with sigma of 0.01
 C216-F10 \\sim C216-F11 \\sim C216-F12 \\sim C216-F10A \\sim C216-F11A \\sim
C216-F12A
 with sigma of 0.01
 F10-F11 \\sim F11-F12 \\sim F12-F10 \\sim F10A-F11A \\sim F11A-F12A \\sim
F12A-F10A
 with sigma of 0.01
 C213-F10 \\sim C213-F11 \\sim C213-F12 \\sim C213-F10A \\sim C213-F11A \\sim
C213-F12A
 with sigma of 0.01
 C223-F13 \\sim C223-F14 \\sim C223-F15 \\sim C223-F13A \\sim C223-F14A \\sim
C223-F15A
 with sigma of 0.01
 F13-F14 \\sim F14-F15 \\sim F15-F13 \\sim F13A-F14A \\sim F14A-F15A \\sim
F15A-F13A
 with sigma of 0.01
 C219-F13 \\sim C219-F14 \\sim C219-F15 \\sim C219-F13A \\sim C219-F14A \\sim
C219-F15A
 with sigma of 0.01
 C224-F16 \\sim C224-F17 \\sim C224-F18 \\sim C224-F16A \\sim C224-F17A \\sim
C224-F18A
 with sigma of 0.01
 F16-F17 \\sim F17-F18 \\sim F18-F16 \\sim F16A-F17A \\sim F17A-F18A \\sim
F18A-F16A
 with sigma of 0.01
 C221-F16 \\sim C221-F17 \\sim C221-F18 \\sim C221-F16A \\sim C221-F17A \\sim
C221-F18A
 with sigma of 0.01
 C231-F19 \\sim C231-F20 \\sim C231-F21 \\sim C231-F19A \\sim C231-F20A \\sim
C231-F21A
 with sigma of 0.01
 F19-F20 \\sim F20-F21 \\sim F21-F19 \\sim F19A-F20A \\sim F20A-F21A \\sim
F21A-F19A
 with sigma of 0.01
 C227-F19 \\sim C227-F20 \\sim C227-F21 \\sim C227-F19A \\sim C227-F20A \\sim
C227-F21A
 with sigma of 0.01
 O50-C51A \\sim O50-C51 \\sim O54-C55A \\sim O54-C55 \\sim O46-C47A \\sim
O46-C47 \\sim O42-C43 \\sim O42-
 C43A
 with sigma of 0.01
 C52A-C51A \\sim C51-C52 \\sim C52-C53 \\sim C53A-C52A \\sim C56A-C55A \\sim
C56-C55 \\sim C57-C56 ~
 C57A-C56A \\sim C49A-C48 \\sim C49-C48A \\sim C48A-C47A \\sim C48-C47 \\sim
C44A-C43A \\sim C43-C44 ~
 C45-C44 \\sim C44A-C45A
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(O46) \\sim Ueq, Uanis(O50) \\sim Ueq, Uanis(O54) \\sim Ueq, Uanis(O42)
\\sim Ueq, Uanis(C43) \\sim Ueq, Uanis(C51A) \\sim Ueq, Uanis(C47A) \\sim Ueq,
Uanis(C44) \\sim Ueq, Uanis(C55A) \\sim Ueq, Uanis(C52A) \\sim Ueq, Uanis(C48A)
\\sim Ueq, Uanis(C56A) \\sim Ueq, Uanis(C49) \\sim Ueq, Uanis(C57A) \\sim Ueq,
Uanis(C45) \\sim Ueq, Uanis(C53A) \\sim Ueq, Uanis(C55) \\sim Ueq, Uanis(C56)
\\sim Ueq, Uanis(C57) \\sim Ueq, Uanis(C47) \\sim Ueq, Uanis(C48) \\sim Ueq,
Uanis(C49A) \\sim Ueq, Uanis(C43A) \\sim Ueq, Uanis(C44A) \\sim Ueq,
Uanis(C45A) \\sim Ueq, Uanis(F1) \\sim Ueq, Uanis(F1A) \\sim Ueq, Uanis(F2)
\\sim Ueq, Uanis(F2A) \\sim Ueq, Uanis(F3) \\sim Ueq, Uanis(F3A) \\sim Ueq,
Uanis(F4) \\sim Ueq, Uanis(F4A) \\sim Ueq, Uanis(F5) \\sim Ueq, Uanis(F5A)
\\sim Ueq, Uanis(F6) \\sim Ueq, Uanis(F6A) \\sim Ueq, Uanis(F7) \\sim Ueq,
Uanis(F7A) \\sim Ueq, Uanis(F8) \\sim Ueq, Uanis(F8A) \\sim Ueq, Uanis(F9)
\\sim Ueq, Uanis(F9A) \\sim Ueq, Uanis(F10) \\sim Ueq, Uanis(F10A) \\sim Ueq,
Uanis(F11) \\sim Ueq, Uanis(F11A) \\sim Ueq, Uanis(F12) \\sim Ueq, Uanis(F12A)
\\sim Ueq, Uanis(F13) \\sim Ueq, Uanis(F13A) \\sim Ueq, Uanis(F14) \\sim Ueq,
Uanis(F14A) \\sim Ueq, Uanis(F15) \\sim Ueq, Uanis(F15A) \\sim Ueq, Uanis(F16)
\\sim Ueq, Uanis(F16A) \\sim Ueq, Uanis(F17) \\sim Ueq, Uanis(F17A) \\sim Ueq,
Uanis(F18) \\sim Ueq, Uanis(F18A) \\sim Ueq, Uanis(F19) \\sim Ueq, Uanis(F19A)
\\sim Ueq, Uanis(F20) \\sim Ueq, Uanis(F20A) \\sim Ueq, Uanis(F21) \\sim Ueq,
Uanis(F21A) \\sim Ueq, Uanis(F22) \\sim Ueq, Uanis(F23) \\sim Ueq, Uanis(F24)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C43A) = Uanis(C43)
Uanis(C44A) = Uanis(C44)
Uanis(C45A) = Uanis(C45)
Uanis(C47A) = Uanis(C47)
Uanis(C49) = Uanis(C49A)
Uanis(C55A) = Uanis(C55)
Uanis(C56) = Uanis(C56A)
Uanis(C57) = Uanis(C57A)
Uanis(C51A) = Uanis(C51)
Uanis(C52A) = Uanis(C52)
Uanis(C53A) = Uanis(C53)
Uanis(C48) = Uanis(C48A)
4. Others
 Sof(C55A)=Sof(H55C)=Sof(H55D)=Sof(C56A)=Sof(H56C)=Sof(H56D)=Sof(C57A)=
 Sof(H57D)=Sof(H57E)=Sof(H57F)=1-FVAR(1)
 Sof(C55)=Sof(H55A)=Sof(H55B)=Sof(C56)=Sof(H56A)=Sof(H56B)=Sof(C57)=Sof(H57A)=
 Sof(H57B)=Sof(H57C)=FVAR(1)
 Sof(C47A)=Sof(H47C)=Sof(H47D)=Sof(C48A)=Sof(H48C)=Sof(H48D)=Sof(C49)=
 Sof(H49A)=Sof(H49B)=Sof(H49C)=1-FVAR(2)
 Sof(C47)=Sof(H47A)=Sof(H47B)=Sof(C48)=Sof(H48A)=Sof(H48B)=Sof(C49A)=Sof(H49D)=
 Sof(H49E)=Sof(H49F)=FVAR(2)
 Sof(C51A)=Sof(H51C)=Sof(H51D)=Sof(C52A)=Sof(H52C)=Sof(H52D)=Sof(C53A)=
 Sof(H53D)=Sof(H53E)=Sof(H53F)=1-FVAR(3)
 Sof(C51)=Sof(H51A)=Sof(H51B)=Sof(C52)=Sof(H52A)=Sof(H52B)=Sof(C53)=Sof(H53A)=
 Sof(H53B)=Sof(H53C)=FVAR(3)
 Sof(F7A)=Sof(F8A)=Sof(F9A)=1-FVAR(4)
 Sof(F7)=Sof(F8)=Sof(F9)=FVAR(4)
 Sof(F13A)=Sof(F14A)=Sof(F15A)=1-FVAR(5)
 Sof(F13)=Sof(F14)=Sof(F15)=FVAR(5)
 Sof(F4A)=Sof(F5A)=Sof(F6A)=1-FVAR(6)
 Sof(F4)=Sof(F5)=Sof(F6)=FVAR(6)
 Sof(F1A)=Sof(F2A)=Sof(F3A)=1-FVAR(7)
 Sof(F1)=Sof(F2)=Sof(F3)=FVAR(7)
 Fixed Sof: C43(0.5) H43A(0.5) H43B(0.5) C43A(0.5) H43C(0.5) H43D(0.5)
 C44(0.5) H44A(0.5) H44B(0.5) C44A(0.5) H44C(0.5) H44D(0.5) C45(0.5) H45A(0.5)
 H45B(0.5) H45C(0.5) C45A(0.5) H45D(0.5) H45E(0.5) H45F(0.5) F10(0.5) F10A(0.5)
 F11(0.5) F11A(0.5) F12(0.5) F12A(0.5) F16(0.5) F16A(0.5) F17(0.5) F17A(0.5)
 F18(0.5) F18A(0.5) F19(0.5) F19A(0.5) F20(0.5) F20A(0.5) F21(0.5) F21A(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C27(H27A,H27B), C34(H34A,H34B), C41(H41A,H41B), C43(H43A,
 H43B), C43A(H43C,H43D), C44(H44A,H44B), C44A(H44C,H44D), C47(H47A,H47B),
 C47A(H47C,H47D), C48(H48A,H48B), C48A(H48C,H48D), C51(H51A,H51B), C51A(H51C,
 H51D), C52(H52A,H52B), C52A(H52C,H52D), C55(H55A,H55B), C55A(H55C,H55D),
 C56(H56A,H56B), C56A(H56C,H56D)
5.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C10(H10), C11(H11), C15(H15), C19(H19), C21(H21), C22(H22),
 C26(H26), C29(H29), C33(H33), C35(H35), C36(H36), C40(H40), C202(H202),
 C204(H204), C206(H206), C210(H210), C212(H212), C214(H214), C218(H218),
 C220(H220), C222(H222), C226(H226), C228(H228), C230(H230)
5.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C13(H13A,H13B,H13C), C45(H45A,H45B,H45C), C45A(H45D,H45E,
 H45F), C49(H49A,H49B,H49C), C49A(H49D,H49E,H49F), C53(H53A,H53B,H53C),
 C53A(H53D,H53E,H53F), C57(H57A,H57B,H57C), C57A(H57D,H57E,H57F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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
Ag1 Ag 0.82579(3) 0.17413(2) 0.16052(2) 0.05352(14) Uani 1 1 d . . . . .
O42 O 0.3480(2) 0.07346(15) 0.39860(14) 0.0624(8) Uani 1 1 d D U . . .
O46 O 0.2738(2) 0.15271(15) 0.26879(13) 0.0583(8) Uani 1 1 d D U . . .
O50 O 0.2317(3) 0.32811(17) 0.27394(16) 0.0776(10) Uani 1 1 d D U . . .
O54 O 0.3623(3) 0.24530(16) 0.38521(13) 0.0613(8) Uani 1 1 d D U . . .
N3 N 0.8206(3) 0.03690(16) 0.25221(15) 0.0449(8) Uani 1 1 d . . . . .
N6 N 0.9924(3) 0.03713(17) 0.18639(15) 0.0486(8) Uani 1 1 d . . . . .
N9 N 0.6860(3) 0.30999(18) 0.10571(15) 0.0518(9) Uani 1 1 d . . . . .
N12 N 0.8684(3) 0.29296(17) 0.05276(15) 0.0509(9) Uani 1 1 d . . . . .
C2 C 0.8825(4) 0.0758(2) 0.20286(18) 0.0464(9) Uani 1 1 d . . . . .
C4 C 0.8916(4) -0.0246(2) 0.2658(2) 0.0637(13) Uani 1 1 d . . . . .
H4 H 0.8689 -0.0602 0.2979 0.076 Uiso 1 1 calc R . . . .
C5 C 1.0000(4) -0.0243(2) 0.2243(2) 0.0609(12) Uani 1 1 d . . . . .
H5 H 1.0678 -0.0595 0.2219 0.073 Uiso 1 1 calc R . . . .
C7 C 1.0909(4) 0.0571(3) 0.1328(2) 0.0659(13) Uani 1 1 d . . . . .
H7A H 1.1661 0.0467 0.1480 0.099 Uiso 1 1 calc GR . . . .
H7B H 1.0747 0.1074 0.1219 0.099 Uiso 1 1 calc GR . . . .
H7C H 1.0971 0.0306 0.0932 0.099 Uiso 1 1 calc GR . . . .
C8 C 0.7911(4) 0.2678(2) 0.10537(18) 0.0490(10) Uani 1 1 d . . . . .
C10 C 0.6981(5) 0.3599(3) 0.0529(2) 0.0747(15) Uani 1 1 d . . . . .
H10 H 0.6372 0.3949 0.0422 0.090 Uiso 1 1 calc R . . . .
C11 C 0.8124(5) 0.3486(3) 0.0206(2) 0.0693(13) Uani 1 1 d . . . . .
H11 H 0.8481 0.3742 -0.0175 0.083 Uiso 1 1 calc R . . . .
C13 C 0.9952(4) 0.2660(3) 0.0337(2) 0.0721(14) Uani 1 1 d . . . . .
H13A H 1.0214 0.2696 -0.0147 0.108 Uiso 1 1 calc GR . . . .
H13B H 1.0091 0.2168 0.0487 0.108 Uiso 1 1 calc GR . . . .
H13C H 1.0402 0.2933 0.0544 0.108 Uiso 1 1 calc GR . . . .
C14 C 0.6956(3) 0.0543(2) 0.28607(18) 0.0454(9) Uani 1 1 d . . . . .
C15 C 0.6096(4) 0.0300(2) 0.2613(2) 0.0495(10) Uani 1 1 d . . . . .
H15 H 0.6309 0.0075 0.2200 0.059 Uiso 1 1 calc R . . . .
C16 C 0.4897(4) 0.0385(2) 0.2972(2) 0.0498(10) Uani 1 1 d . . . . .
C17 C 0.4633(3) 0.0707(2) 0.3587(2) 0.0479(10) Uani 1 1 d . . . . .
C18 C 0.5498(4) 0.1003(2) 0.38130(17) 0.0468(10) Uani 1 1 d . . . . .
C19 C 0.6673(4) 0.0914(2) 0.34415(18) 0.0479(10) Uani 1 1 d . . . . .
H19 H 0.7271 0.1105 0.3586 0.058 Uiso 1 1 calc R . . . .
C20 C 0.3950(4) 0.0126(2) 0.2683(2) 0.0623(12) Uani 1 1 d . . . . .
H20A H 0.3183 0.0179 0.3013 0.075 Uiso 1 1 calc R . . . .
H20B H 0.4192 -0.0377 0.2588 0.075 Uiso 1 1 calc R . . . .
C21 C 0.4199(6) 0.0682(5) 0.0838(3) 0.107(2) Uani 1 1 d . . . . .
H21 H 0.4512 0.0486 0.0414 0.129 Uiso 1 1 calc R . . . .
C22 C 0.3674(5) 0.1381(4) 0.0880(3) 0.0870(18) Uani 1 1 d . . . . .
H22 H 0.3639 0.1659 0.0485 0.104 Uiso 1 1 calc R . . . .
C23 C 0.3204(4) 0.1676(3) 0.1494(2) 0.0686(14) Uani 1 1 d . . . . .
C24 C 0.3222(4) 0.1238(3) 0.2069(2) 0.0560(11) Uani 1 1 d . . . . .
C25 C 0.3786(4) 0.0543(3) 0.2040(2) 0.0619(12) Uani 1 1 d . . . . .
C26 C 0.4270(5) 0.0263(3) 0.1411(3) 0.0835(17) Uani 1 1 d . . . . .
H26 H 0.4646 -0.0211 0.1375 0.100 Uiso 1 1 calc R . . . .
C27 C 0.2782(4) 0.2455(3) 0.1555(3) 0.0784(16) Uani 1 1 d . . . . .
H27A H 0.2025 0.2534 0.1892 0.094 Uiso 1 1 calc R . . . .
H27B H 0.2627 0.2659 0.1124 0.094 Uiso 1 1 calc R . . . .
C28 C 0.5726(4) 0.3071(2) 0.1527(2) 0.0524(11) Uani 1 1 d . . . . .
C29 C 0.5542(4) 0.3379(2) 0.2144(2) 0.0586(11) Uani 1 1 d . . . . .
H29 H 0.6174 0.3549 0.2274 0.070 Uiso 1 1 calc R . . . .
C30 C 0.4392(5) 0.3431(2) 0.2571(2) 0.0629(13) Uani 1 1 d . . . . .
C31 C 0.3482(4) 0.3174(2) 0.2355(2) 0.0612(13) Uani 1 1 d . . . . .
C32 C 0.3700(4) 0.2820(2) 0.1757(2) 0.0609(12) Uani 1 1 d . . . . .
C33 C 0.4853(4) 0.2774(2) 0.1346(2) 0.0575(11) Uani 1 1 d . . . . .
H33 H 0.5028 0.2535 0.0941 0.069 Uiso 1 1 calc R . . . .
C34 C 0.4213(5) 0.3755(2) 0.3254(2) 0.0773(16) Uani 1 1 d . . . . .
H34A H 0.4434 0.4231 0.3190 0.093 Uiso 1 1 calc R . . . .
H34B H 0.3361 0.3797 0.3479 0.093 Uiso 1 1 calc R . . . .
C35 C 0.6697(6) 0.3061(4) 0.4197(3) 0.0966(19) Uani 1 1 d . . . . .
H35 H 0.7367 0.3209 0.4306 0.116 Uiso 1 1 calc R . . . .
C36 C 0.6427(5) 0.2409(3) 0.4404(2) 0.0732(14) Uani 1 1 d . . . . .
H36 H 0.6936 0.2105 0.4636 0.088 Uiso 1 1 calc R . . . .
C37 C 0.5430(4) 0.2182(2) 0.42838(19) 0.0538(11) Uani 1 1 d . . . . .
C38 C 0.4672(4) 0.2655(2) 0.39580(19) 0.0543(11) Uani 1 1 d . . . . .
C39 C 0.4970(5) 0.3309(2) 0.3699(2) 0.0624(13) Uani 1 1 d . . . . .
C40 C 0.6011(6) 0.3506(3) 0.3833(3) 0.0879(18) Uani 1 1 d . . . . .
H40 H 0.6237 0.3946 0.3670 0.105 Uiso 1 1 calc R . . . .
C41 C 0.5200(4) 0.1434(2) 0.44470(19) 0.0584(12) Uani 1 1 d . . . . .
H41A H 0.4352 0.1436 0.4667 0.070 Uiso 1 1 calc R . . . .
H41B H 0.5693 0.1212 0.4761 0.070 Uiso 1 1 calc R . . . .
C43 C 0.3417(14) 0.0072(6) 0.4370(8) 0.073(3) Uani 0.5 1 d D U P A 1
H43A H 0.4004 0.0018 0.4658 0.087 Uiso 0.5 1 calc R . P A 1
H43B H 0.3650 -0.0318 0.4058 0.087 Uiso 0.5 1 calc R . P A 1
C43A C 0.3303(14) 0.0210(7) 0.4524(8) 0.073(3) Uani 0.5 1 d D U P A 2
H43C H 0.3758 0.0270 0.4863 0.087 Uiso 0.5 1 calc R . P A 2
H43D H 0.3549 -0.0269 0.4354 0.087 Uiso 0.5 1 calc R . P A 2
C44 C 0.2206(14) 0.0009(7) 0.4800(7) 0.097(3) Uani 0.5 1 d D U P A 1
H44A H 0.1622 0.0039 0.4513 0.116 Uiso 0.5 1 calc R . P A 1
H44B H 0.2237 -0.0456 0.5034 0.116 Uiso 0.5 1 calc R . P A 1
C44A C 0.1976(13) 0.0348(7) 0.4808(7) 0.097(3) Uani 0.5 1 d D U P A 2
H44C H 0.1748 0.0833 0.4965 0.116 Uiso 0.5 1 calc R . P A 2
H44D H 0.1539 0.0299 0.4458 0.116 Uiso 0.5 1 calc R . P A 2
C45 C 0.1795(14) 0.0565(7) 0.5300(6) 0.123(4) Uani 0.5 1 d D U P A 1
H45A H 0.1469 0.0998 0.5087 0.184 Uiso 0.5 1 calc GR . P A 1
H45B H 0.2470 0.0648 0.5479 0.184 Uiso 0.5 1 calc GR . P A 1
H45C H 0.1177 0.0413 0.5662 0.184 Uiso 0.5 1 calc GR . P A 1
C45A C 0.1649(14) -0.0154(7) 0.5370(6) 0.123(4) Uani 0.5 1 d D U P A 2
H45D H 0.1773 -0.0627 0.5203 0.184 Uiso 0.5 1 calc GR . P A 2
H45E H 0.0809 -0.0023 0.5587 0.184 Uiso 0.5 1 calc GR . P A 2
H45F H 0.2149 -0.0142 0.5692 0.184 Uiso 0.5 1 calc GR . P A 2
C47 C 0.1513(6) 0.1371(5) 0.2913(4) 0.082(2) Uani 0.724(8) 1 d D U P B 1
H47A H 0.1053 0.1538 0.2568 0.099 Uiso 0.724(8) 1 calc R . P B 1
H47B H 0.1533 0.0858 0.2975 0.099 Uiso 0.724(8) 1 calc R . P B 1
C47A C 0.1452(9) 0.1748(11) 0.2935(13) 0.082(2) Uani 0.276(8) 1 d D U P B 2
H47C H 0.1074 0.1916 0.2557 0.099 Uiso 0.276(8) 1 calc R . P B 2
H47D H 0.1327 0.2140 0.3239 0.099 Uiso 0.276(8) 1 calc R . P B 2
C48 C 0.0920(8) 0.1708(6) 0.3537(4) 0.121(3) Uani 0.724(8) 1 d D U P B 1
H48A H 0.0873 0.2224 0.3514 0.145 Uiso 0.724(8) 1 calc R . P B 1
H48B H 0.1236 0.1500 0.3927 0.145 Uiso 0.724(8) 1 calc R . P B 1
C48A C 0.089(2) 0.1157(12) 0.3293(14) 0.121(3) Uani 0.276(8) 1 d D U P B 2
H48C H 0.1377 0.0888 0.3588 0.145 Uiso 0.276(8) 1 calc R . P B 2
H48D H 0.0721 0.0837 0.2983 0.145 Uiso 0.276(8) 1 calc R . P B 2
C49 C -0.043(2) 0.141(2) 0.346(2) 0.126(4) Uani 0.276(8) 1 d D U P B 1
H49A H -0.0342 0.1251 0.3011 0.189 Uiso 0.276(8) 1 calc GR . P B 1
H49B H -0.1100 0.1794 0.3554 0.189 Uiso 0.276(8) 1 calc GR . P B 1
H49C H -0.0590 0.1019 0.3783 0.189 Uiso 0.276(8) 1 calc GR . P B 1
C49A C -0.0391(8) 0.1619(8) 0.3734(7) 0.126(4) Uani 0.724(8) 1 d D U P B 2
H49D H -0.0762 0.1953 0.3434 0.189 Uiso 0.724(8) 1 calc GR . P B 2
H49E H -0.0200 0.1874 0.4080 0.189 Uiso 0.724(8) 1 calc GR . P B 2
H49F H -0.0944 0.1296 0.3941 0.189 Uiso 0.724(8) 1 calc GR . P B 2
C51 C 0.1597(10) 0.3904(5) 0.2499(6) 0.088(4) Uani 0.636(10) 1 d D . P C 1
H51A H 0.1575 0.3844 0.2030 0.105 Uiso 0.636(10) 1 calc R . P C 1
H51B H 0.1983 0.4320 0.2514 0.105 Uiso 0.636(10) 1 calc R . P C 1
C51A C 0.176(2) 0.4019(7) 0.2695(11) 0.088(4) Uani 0.364(10) 1 d D U P C 2
H51C H 0.1517 0.4101 0.2263 0.105 Uiso 0.364(10) 1 calc R . P C 2
H51D H 0.2376 0.4319 0.2691 0.105 Uiso 0.364(10) 1 calc R . P C 2
C52 C 0.0350(10) 0.4029(7) 0.2902(7) 0.110(4) Uani 0.636(10) 1 d D . P C 1
H52A H 0.0348 0.3958 0.3382 0.132 Uiso 0.636(10) 1 calc R . P C 1
H52B H -0.0027 0.4515 0.2823 0.132 Uiso 0.636(10) 1 calc R . P C 1
C52A C 0.0705(17) 0.4259(11) 0.3231(11) 0.110(4) Uani 0.364(10) 1 d D U P C 2
H52C H 0.0986 0.4322 0.3638 0.132 Uiso 0.364(10) 1 calc R . P C 2
H52D H 0.0315 0.4722 0.3093 0.132 Uiso 0.364(10) 1 calc R . P C 2
C53 C -0.0311(12) 0.3525(8) 0.2694(9) 0.199(7) Uani 0.636(10) 1 d D . P C 1
H53A H -0.0260 0.3580 0.2213 0.299 Uiso 0.636(10) 1 calc GR . P C 1
H53B H -0.1149 0.3613 0.2927 0.299 Uiso 0.636(10) 1 calc GR . P C 1
H53C H 0.0037 0.3047 0.2802 0.299 Uiso 0.636(10) 1 calc GR . P C 1
C53A C -0.0192(19) 0.3777(13) 0.3393(16) 0.199(7) Uani 0.364(10) 1 d D U P C 2
H53D H -0.0933 0.4003 0.3269 0.299 Uiso 0.364(10) 1 calc GR . P C 2
H53E H -0.0349 0.3661 0.3872 0.299 Uiso 0.364(10) 1 calc GR . P C 2
H53F H 0.0111 0.3347 0.3146 0.299 Uiso 0.364(10) 1 calc GR . P C 2
C55 C 0.2652(8) 0.2459(5) 0.4456(4) 0.091(3) Uani 0.638(7) 1 d D U P D 1
H55A H 0.2115 0.2132 0.4397 0.109 Uiso 0.638(7) 1 calc R . P D 1
H55B H 0.3008 0.2278 0.4839 0.109 Uiso 0.638(7) 1 calc R . P D 1
C55A C 0.2487(12) 0.2804(9) 0.4241(7) 0.091(3) Uani 0.362(7) 1 d D U P D 2
H55C H 0.1839 0.2756 0.4016 0.109 Uiso 0.362(7) 1 calc R . P D 2
H55D H 0.2528 0.3310 0.4250 0.109 Uiso 0.362(7) 1 calc R . P D 2
C56 C 0.1932(10) 0.3151(5) 0.4618(5) 0.132(4) Uani 0.638(7) 1 d D U P D 1
H56A H 0.1612 0.3350 0.4228 0.158 Uiso 0.638(7) 1 calc R . P D 1
H56B H 0.2448 0.3471 0.4716 0.158 Uiso 0.638(7) 1 calc R . P D 1
C56A C 0.2195(18) 0.2519(12) 0.4932(8) 0.132(4) Uani 0.362(7) 1 d D U P D 2
H56C H 0.2736 0.2666 0.5186 0.158 Uiso 0.362(7) 1 calc R . P D 2
H56D H 0.2340 0.2001 0.4926 0.158 Uiso 0.362(7) 1 calc R . P D 2
C57 C 0.0915(13) 0.3104(8) 0.5207(9) 0.131(5) Uani 0.638(7) 1 d D U P D 1
H57A H 0.0338 0.2846 0.5088 0.196 Uiso 0.638(7) 1 calc GR . P D 1
H57B H 0.0524 0.3577 0.5335 0.196 Uiso 0.638(7) 1 calc GR . P D 1
H57C H 0.1220 0.2859 0.5580 0.196 Uiso 0.638(7) 1 calc GR . P D 1
C57A C 0.093(2) 0.2753(15) 0.5282(18) 0.131(5) Uani 0.362(7) 1 d D U P D 2
H57D H 0.0400 0.2726 0.4982 0.196 Uiso 0.362(7) 1 calc GR . P D 2
H57E H 0.0849 0.3238 0.5415 0.196 Uiso 0.362(7) 1 calc GR . P D 2
H57F H 0.0728 0.2450 0.5677 0.196 Uiso 0.362(7) 1 calc GR . P D 2
F1 F 0.3825(8) 0.4611(8) 0.0619(10) 0.181(6) Uani 0.55(3) 1 d D U P E 1
F1A F 0.4089(8) 0.5152(10) 0.1576(6) 0.106(5) Uani 0.45(3) 1 d D U P E 2
F2 F 0.4016(7) 0.4838(10) 0.1577(5) 0.132(6) Uani 0.55(3) 1 d D U P E 1
F2A F 0.4123(8) 0.5428(8) 0.0560(7) 0.142(7) Uani 0.45(3) 1 d D U P E 2
F3 F 0.4175(6) 0.5605(5) 0.0793(7) 0.096(4) Uani 0.55(3) 1 d D U P E 1
F3A F 0.3784(9) 0.4421(4) 0.0947(9) 0.131(6) Uani 0.45(3) 1 d D U P E 2
F4 F -0.0228(6) 0.4250(3) 0.0848(6) 0.191(5) Uani 0.848(15) 1 d D U P F 1
F4A F -0.1707(13) 0.5280(9) 0.1032(18) 0.141(15) Uani 0.152(15) 1 d D U P F 2
F5 F -0.1609(7) 0.4815(5) 0.1561(3) 0.160(4) Uani 0.848(15) 1 d D U P F 1
F5A F -0.0299(19) 0.4591(15) 0.0470(8) 0.111(12) Uani 0.152(15) 1 d D U P F 2
F6 F -0.1188(7) 0.5219(4) 0.0587(4) 0.160(3) Uani 0.848(15) 1 d D U P F 1
F6A F -0.096(2) 0.4353(11) 0.1483(11) 0.115(12) Uani 0.152(15) 1 d D U P F 2
F7 F 0.2698(5) 0.8941(5) 0.0035(5) 0.188(5) Uani 0.829(13) 1 d D U P G 1
F7A F 0.3530(9) 0.8220(16) 0.0876(11) 0.102(11) Uani 0.171(13) 1 d D U P G 2
F8 F 0.3463(4) 0.7937(3) 0.0338(4) 0.126(3) Uani 0.829(13) 1 d D U P G 1
F8A F 0.2772(14) 0.9172(5) 0.0489(14) 0.085(9) Uani 0.171(13) 1 d D U P G 2
F9 F 0.3202(6) 0.8781(6) 0.0958(3) 0.160(4) Uani 0.829(13) 1 d D U P G 1
F9A F 0.3081(17) 0.8264(15) -0.0058(8) 0.109(11) Uani 0.171(13) 1 d D U P G 2
F10 F -0.2175(9) 0.8650(5) 0.0424(5) 0.135(5) Uani 0.5 1 d D U P H 1
F10A F -0.1728(9) 0.9689(3) 0.0845(7) 0.136(5) Uani 0.5 1 d D U P H 2
F11 F -0.1466(9) 0.9586(4) 0.0468(6) 0.150(6) Uani 0.5 1 d D U P H 1
F11A F -0.2741(5) 0.8877(5) 0.1232(4) 0.107(4) Uani 0.5 1 d D U P H 2
F12 F -0.2593(7) 0.9194(6) 0.1322(4) 0.142(6) Uani 0.5 1 d D U P H 1
F12A F -0.1850(8) 0.8886(6) 0.0221(3) 0.108(4) Uani 0.5 1 d D U P H 2
F13 F 0.3019(15) 0.5942(4) 0.4506(6) 0.156(6) Uani 0.582(16) 1 d D U P I 1
F13A F 0.2181(17) 0.5256(3) 0.3880(7) 0.118(6) Uani 0.418(16) 1 d D U P I 2
F14 F 0.1635(9) 0.5453(7) 0.4298(10) 0.210(8) Uani 0.582(16) 1 d D U P I 1
F14A F 0.3637(7) 0.5732(9) 0.3987(10) 0.192(9) Uani 0.418(16) 1 d D U P I 2
F15 F 0.3311(13) 0.5414(5) 0.3628(4) 0.172(6) Uani 0.582(16) 1 d D U P I 1
F15A F 0.2015(17) 0.5879(5) 0.4699(3) 0.126(6) Uani 0.418(16) 1 d D U P I 2
F16 F 0.2647(9) 0.8450(4) 0.4071(6) 0.108(3) Uani 0.5 1 d D U P J 1
F16A F 0.1090(11) 0.8960(3) 0.3544(6) 0.108(3) Uani 0.5 1 d D U P J 2
F17 F 0.2167(18) 0.8876(5) 0.3180(4) 0.156(5) Uani 0.5 1 d D U P J 1
F17A F 0.1797(18) 0.8483(4) 0.4354(4) 0.160(5) Uani 0.5 1 d D U P J 2
F18 F 0.0820(7) 0.8773(6) 0.4048(9) 0.175(5) Uani 0.5 1 d D U P J 1
F18A F 0.2947(8) 0.8616(6) 0.3414(10) 0.184(6) Uani 0.5 1 d D U P J 2
F19 F -0.4115(6) 0.5663(6) 0.4113(9) 0.164(6) Uani 0.5 1 d D U P K 1
F19A F -0.2051(8) 0.5205(6) 0.3980(9) 0.182(7) Uani 0.5 1 d D U P K 2
F20 F -0.2423(15) 0.5471(7) 0.4383(7) 0.184(6) Uani 0.5 1 d D U P K 1
F20A F -0.3521(19) 0.5341(7) 0.3498(7) 0.204(7) Uani 0.5 1 d D U P K 2
F21 F -0.2617(16) 0.5128(4) 0.3460(6) 0.163(5) Uani 0.5 1 d D U P K 1
F21A F -0.3729(13) 0.5735(5) 0.4459(6) 0.154(5) Uani 0.5 1 d D U P K 2
F22 F -0.4124(4) 0.86102(19) 0.30317(16) 0.1323(16) Uani 1 1 d . U . . .
F23 F -0.4850(3) 0.82353(19) 0.40046(16) 0.1136(12) Uani 1 1 d . U . . .
F24 F -0.3297(4) 0.8726(2) 0.3837(2) 0.1373(15) Uani 1 1 d . U . . .
C201 C 0.0606(4) 0.6233(2) 0.18388(18) 0.0478(10) Uani 1 1 d . . . . .
C202 C 0.1821(4) 0.5957(2) 0.16417(18) 0.0511(10) Uani 1 1 d . . . . .
H202 H 0.2390 0.6185 0.1774 0.061 Uiso 1 1 calc R . . . .
C203 C 0.2228(5) 0.5364(2) 0.12598(19) 0.0612(12) Uani 1 1 d D . . . .
C204 C 0.1438(6) 0.5016(3) 0.1065(2) 0.0727(15) Uani 1 1 d . . . . .
H204 H 0.1712 0.4610 0.0809 0.087 Uiso 1 1 calc R . . . .
C205 C 0.0228(5) 0.5268(2) 0.1246(2) 0.0737(14) Uani 1 1 d D . . . .
C206 C -0.0172(5) 0.5873(2) 0.1619(2) 0.0640(12) Uani 1 1 d . . . . .
H206 H -0.1002 0.6044 0.1725 0.077 Uiso 1 1 calc R . . . .
C207 C 0.3548(5) 0.5101(2) 0.1074(2) 0.0847(18) Uani 1 1 d D . . . .
C208 C -0.0682(7) 0.4884(3) 0.1062(3) 0.113(2) Uani 1 1 d D . . . .
C209 C 0.0218(4) 0.7623(2) 0.16986(17) 0.0467(10) Uani 1 1 d . . . . .
C210 C 0.1353(4) 0.7803(2) 0.1374(2) 0.0543(11) Uani 1 1 d . . . . .
H210 H 0.2049 0.7553 0.1496 0.065 Uiso 1 1 calc R . . . .
C211 C 0.1473(4) 0.8337(2) 0.0880(2) 0.0606(12) Uani 1 1 d D . . . .
C212 C 0.0475(5) 0.8730(2) 0.0698(2) 0.0646(13) Uani 1 1 d . . . . .
H212 H 0.0559 0.9100 0.0371 0.078 Uiso 1 1 calc R . . . .
C213 C -0.0650(4) 0.8572(2) 0.10053(18) 0.0582(12) Uani 1 1 d D . . . .
C214 C -0.0755(4) 0.8017(2) 0.14836(18) 0.0514(10) Uani 1 1 d . . . . .
H214 H -0.1527 0.7905 0.1670 0.062 Uiso 1 1 calc R . . . .
C215 C 0.2697(6) 0.8498(3) 0.0552(2) 0.0873(17) Uani 1 1 d D . . . .
C216 C -0.1725(5) 0.9001(3) 0.0819(2) 0.0800(16) Uani 1 1 d D . . . .
C217 C 0.0991(3) 0.7017(2) 0.27996(17) 0.0456(9) Uani 1 1 d . . . . .
C218 C 0.1439(4) 0.6432(2) 0.31605(19) 0.0550(11) Uani 1 1 d . . . . .
H218 H 0.1335 0.5980 0.3053 0.066 Uiso 1 1 calc R . . . .
C219 C 0.2028(4) 0.6484(2) 0.3670(2) 0.0621(12) Uani 1 1 d D . . . .
C220 C 0.2198(4) 0.7134(3) 0.3844(2) 0.0679(13) Uani 1 1 d . . . . .
H220 H 0.2613 0.7172 0.4184 0.081 Uiso 1 1 calc R . . . .
C221 C 0.1741(4) 0.7733(2) 0.3506(2) 0.0584(11) Uani 1 1 d D . . . .
C222 C 0.1155(4) 0.7672(2) 0.29941(19) 0.0514(10) Uani 1 1 d . . . . .
H222 H 0.0859 0.8085 0.2770 0.062 Uiso 1 1 calc R . . . .
C223 C 0.2483(5) 0.5830(3) 0.4041(3) 0.104(2) Uani 1 1 d D . . . .
C224 C 0.1864(5) 0.8452(3) 0.3703(2) 0.0929(18) Uani 1 1 d D . . . .
C225 C -0.1193(4) 0.6962(2) 0.27532(18) 0.0456(9) Uani 1 1 d . . . . .
C226 C -0.1565(4) 0.6339(2) 0.3075(2) 0.0610(12) Uani 1 1 d . . . . .
H226 H -0.1069 0.5905 0.2969 0.073 Uiso 1 1 calc R . . . .
C227 C -0.2643(4) 0.6345(3) 0.3545(2) 0.0769(15) Uani 1 1 d D . . . .
C228 C -0.3413(4) 0.6964(3) 0.3713(2) 0.0706(14) Uani 1 1 d . . . . .
H228 H -0.4155 0.6966 0.4020 0.085 Uiso 1 1 calc R . . . .
C229 C -0.3049(4) 0.7580(2) 0.3413(2) 0.0565(11) Uani 1 1 d . . . . .
C230 C -0.1957(4) 0.7579(2) 0.29593(17) 0.0460(9) Uani 1 1 d . . . . .
H230 H -0.1727 0.8015 0.2784 0.055 Uiso 1 1 calc R . . . .
C231 C -0.2970(5) 0.5649(4) 0.3874(3) 0.131(3) Uani 1 1 d D . . . .
C232 C -0.3840(5) 0.8277(3) 0.3571(3) 0.0788(16) Uani 1 1 d . . . . .
B200 B 0.0156(4) 0.6962(2) 0.2259(2) 0.0452(11) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Ag1 C2 2.085(4) . ?
Ag1 C8 2.083(4) . ?
O42 C17 1.391(4) . ?
O42 C43 1.449(7) . ?
O42 C43A 1.439(7) . ?
O46 C24 1.378(5) . ?
O46 C47 1.456(6) . ?
O46 C47A 1.456(8) . ?
O50 C31 1.388(5) . ?
O50 C51 1.459(6) . ?
O50 C51A 1.460(8) . ?
O54 C38 1.393(5) . ?
O54 C55 1.468(6) . ?
O54 C55A 1.456(8) . ?
N3 C2 1.352(5) . ?
N3 C4 1.370(5) . ?
N3 C14 1.448(5) . ?
N6 C2 1.344(5) . ?
N6 C5 1.365(5) . ?
N6 C7 1.471(5) . ?
N9 C8 1.340(5) . ?
N9 C10 1.389(5) . ?
N9 C28 1.446(5) . ?
N12 C8 1.349(5) . ?
N12 C11 1.361(6) . ?
N12 C13 1.443(6) . ?
C4 C5 1.345(6) . ?
C10 C11 1.326(6) . ?
C14 C15 1.365(6) . ?
C14 C19 1.375(5) . ?
C15 C16 1.401(5) . ?
C16 C17 1.389(6) . ?
C16 C20 1.513(6) . ?
C17 C18 1.399(6) . ?
C18 C19 1.387(5) . ?
C18 C41 1.529(5) . ?
C20 C25 1.521(7) . ?
C21 C22 1.379(9) . ?
C21 C26 1.381(9) . ?
C22 C23 1.372(7) . ?
C23 C24 1.396(6) . ?
C23 C27 1.499(7) . ?
C24 C25 1.383(6) . ?
C25 C26 1.390(6) . ?
C27 C32 1.501(7) . ?
C28 C29 1.388(6) . ?
C28 C33 1.363(6) . ?
C29 C30 1.407(6) . ?
C30 C31 1.395(7) . ?
C30 C34 1.526(6) . ?
C31 C32 1.392(7) . ?
C32 C33 1.397(6) . ?
C34 C39 1.523(7) . ?
C35 C36 1.352(8) . ?
C35 C40 1.364(8) . ?
C36 C37 1.368(7) . ?
C37 C38 1.394(6) . ?
C37 C41 1.502(6) . ?
C38 C39 1.391(6) . ?
C39 C40 1.402(8) . ?
C43 C44 1.492(7) . ?
C43A C44A 1.496(7) . ?
C44 C45 1.475(8) . ?
C44A C45A 1.468(7) . ?
C47 C48 1.447(7) . ?
C47A C48A 1.467(8) . ?
C48 C49 1.79(3) . ?
C48A C49A 1.69(3) . ?
C51 C52 1.480(7) . ?
C51A C52A 1.478(8) . ?
C52 C53 1.463(8) . ?
C52A C53A 1.466(8) . ?
C55 C56 1.462(7) . ?
C55A C56A 1.464(8) . ?
C56 C57 1.489(7) . ?
C56A C57A 1.480(8) . ?
F1 C207 1.320(6) . ?
F1A C207 1.331(7) . ?
F2 C207 1.300(6) . ?
F2A C207 1.291(6) . ?
F3 C207 1.322(6) . ?
F3A C207 1.319(6) . ?
F4 C208 1.307(6) . ?
F4A C208 1.307(7) . ?
F5 C208 1.319(6) . ?
F5A C208 1.324(7) . ?
F6 C208 1.317(6) . ?
F6A C208 1.320(7) . ?
F7 C215 1.309(5) . ?
F7A C215 1.308(7) . ?
F8 C215 1.308(5) . ?
F8A C215 1.305(7) . ?
F9 C215 1.305(6) . ?
F9A C215 1.310(7) . ?
F10 C216 1.324(6) . ?
F10A C216 1.322(6) . ?
F11 C216 1.327(6) . ?
F11A C216 1.327(6) . ?
F12 C216 1.291(6) . ?
F12A C216 1.299(6) . ?
F13 C223 1.290(6) . ?
F13A C223 1.292(7) . ?
F14 C223 1.304(6) . ?
F14A C223 1.293(6) . ?
F15 C223 1.322(6) . ?
F15A C223 1.335(6) . ?
F16 C224 1.295(6) . ?
F16A C224 1.286(6) . ?
F17 C224 1.315(6) . ?
F17A C224 1.319(6) . ?
F18 C224 1.329(6) . ?
F18A C224 1.333(6) . ?
F19 C231 1.297(6) . ?
F19A C231 1.295(7) . ?
F20 C231 1.330(7) . ?
F20A C231 1.322(7) . ?
F21 C231 1.308(7) . ?
F21A C231 1.317(6) . ?
F22 C232 1.313(6) . ?
F23 C232 1.306(6) . ?
F24 C232 1.349(7) . ?
C201 C202 1.392(6) . ?
C201 C206 1.381(6) . ?
C201 B200 1.641(6) . ?
C202 C203 1.382(6) . ?
C203 C204 1.353(7) . ?
C203 C207 1.494(7) . ?
C204 C205 1.374(7) . ?
C205 C206 1.390(6) . ?
C205 C208 1.500(9) . ?
C209 C210 1.413(6) . ?
C209 C214 1.385(5) . ?
C209 B200 1.646(6) . ?
C210 C211 1.387(5) . ?
C211 C212 1.378(6) . ?
C211 C215 1.491(7) . ?
C212 C213 1.381(6) . ?
C213 C214 1.393(5) . ?
C213 C216 1.480(7) . ?
C217 C218 1.390(6) . ?
C217 C222 1.397(5) . ?
C217 B200 1.638(6) . ?
C218 C219 1.381(6) . ?
C219 C220 1.376(6) . ?
C219 C223 1.499(8) . ?
C220 C221 1.388(6) . ?
C221 C222 1.385(6) . ?
C221 C224 1.500(7) . ?
C225 C226 1.403(5) . ?
C225 C230 1.385(5) . ?
C225 B200 1.655(6) . ?
C226 C227 1.389(6) . ?
C227 C228 1.375(6) . ?
C227 C231 1.516(8) . ?
C228 C229 1.376(6) . ?
C229 C230 1.386(5) . ?
C229 C232 1.500(7) . ?

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
C8 Ag1 C2 171.00(14) . . ?
C17 O42 C43 108.1(6) . . ?
C17 O42 C43A 117.1(6) . . ?
C24 O46 C47 108.6(4) . . ?
C24 O46 C47A 123.4(11) . . ?
C31 O50 C51 111.6(5) . . ?
C31 O50 C51A 111.4(9) . . ?
C38 O54 C55 114.2(5) . . ?
C38 O54 C55A 116.9(9) . . ?
C2 N3 C4 110.7(3) . . ?
C2 N3 C14 126.5(3) . . ?
C4 N3 C14 122.7(3) . . ?
C2 N6 C5 111.4(3) . . ?
C2 N6 C7 124.4(3) . . ?
C5 N6 C7 124.1(3) . . ?
C8 N9 C10 110.7(3) . . ?
C8 N9 C28 127.4(3) . . ?
C10 N9 C28 122.0(4) . . ?
C8 N12 C11 111.4(4) . . ?
C8 N12 C13 124.7(4) . . ?
C11 N12 C13 123.9(3) . . ?
N3 C2 Ag1 129.2(3) . . ?
N6 C2 Ag1 126.4(3) . . ?
N6 C2 N3 104.4(3) . . ?
C5 C4 N3 106.9(4) . . ?
C4 C5 N6 106.5(4) . . ?
N9 C8 Ag1 129.1(3) . . ?
N9 C8 N12 104.2(3) . . ?
N12 C8 Ag1 125.9(3) . . ?
C11 C10 N9 106.5(4) . . ?
C10 C11 N12 107.2(4) . . ?
C15 C14 N3 118.9(3) . . ?
C15 C14 C19 121.8(3) . . ?
C19 C14 N3 119.3(4) . . ?
C14 C15 C16 120.4(4) . . ?
C15 C16 C20 119.7(4) . . ?
C17 C16 C15 117.6(4) . . ?
C17 C16 C20 122.7(4) . . ?
O42 C17 C18 119.4(4) . . ?
C16 C17 O42 119.0(4) . . ?
C16 C17 C18 121.7(3) . . ?
C17 C18 C41 122.8(3) . . ?
C19 C18 C17 118.8(4) . . ?
C19 C18 C41 118.4(4) . . ?
C14 C19 C18 119.4(4) . . ?
C16 C20 C25 110.8(3) . . ?
C22 C21 C26 121.0(5) . . ?
C23 C22 C21 120.5(6) . . ?
C22 C23 C24 118.1(5) . . ?
C22 C23 C27 121.4(5) . . ?
C24 C23 C27 120.3(4) . . ?
O46 C24 C23 118.5(4) . . ?
O46 C24 C25 119.1(4) . . ?
C25 C24 C23 122.2(4) . . ?
C24 C25 C20 120.0(4) . . ?
C24 C25 C26 118.1(5) . . ?
C26 C25 C20 121.7(5) . . ?
C21 C26 C25 119.9(6) . . ?
C23 C27 C32 111.3(4) . . ?
C29 C28 N9 118.3(4) . . ?
C33 C28 N9 119.7(4) . . ?
C33 C28 C29 121.9(4) . . ?
C28 C29 C30 118.7(5) . . ?
C29 C30 C34 118.1(5) . . ?
C31 C30 C29 118.5(4) . . ?
C31 C30 C34 123.4(4) . . ?
O50 C31 C30 119.3(4) . . ?
O50 C31 C32 118.6(5) . . ?
C32 C31 C30 122.1(4) . . ?
C31 C32 C27 123.2(4) . . ?
C31 C32 C33 117.8(5) . . ?
C33 C32 C27 118.9(4) . . ?
C28 C33 C32 120.6(4) . . ?
C39 C34 C30 111.8(4) . . ?
C36 C35 C40 120.9(6) . . ?
C35 C36 C37 121.7(6) . . ?
C36 C37 C38 117.8(5) . . ?
C36 C37 C41 121.7(5) . . ?
C38 C37 C41 120.4(4) . . ?
O54 C38 C37 119.4(4) . . ?
C39 C38 O54 118.8(5) . . ?
C39 C38 C37 121.7(5) . . ?
C38 C39 C34 119.5(5) . . ?
C38 C39 C40 117.4(5) . . ?
C40 C39 C34 123.0(5) . . ?
C35 C40 C39 120.2(5) . . ?
C37 C41 C18 111.2(3) . . ?
O42 C43 C44 114.3(10) . . ?
O42 C43A C44A 103.5(8) . . ?
C45 C44 C43 112.5(12) . . ?
C45A C44A C43A 110.1(10) . . ?
C48 C47 O46 111.3(6) . . ?
O46 C47A C48A 110.5(14) . . ?
C47 C48 C49 88.3(11) . . ?
C47A C48A C49A 99.1(14) . . ?
O50 C51 C52 112.6(8) . . ?
O50 C51A C52A 116.9(14) . . ?
C53 C52 C51 107.3(11) . . ?
C53A C52A C51A 115(2) . . ?
C56 C55 O54 115.2(7) . . ?
O54 C55A C56A 113.2(11) . . ?
C55 C56 C57 111.9(9) . . ?
C55A C56A C57A 113.5(17) . . ?
C202 C201 B200 121.7(4) . . ?
C206 C201 C202 115.1(4) . . ?
C206 C201 B200 123.0(4) . . ?
C203 C202 C201 122.9(4) . . ?
C202 C203 C207 119.5(4) . . ?
C204 C203 C202 120.4(5) . . ?
C204 C203 C207 120.1(4) . . ?
C203 C204 C205 118.9(4) . . ?
C204 C205 C206 120.4(5) . . ?
C204 C205 C208 120.7(4) . . ?
C206 C205 C208 118.9(5) . . ?
C201 C206 C205 122.3(5) . . ?
F1 C207 F3 103.9(5) . . ?
F1 C207 C203 113.0(6) . . ?
F1A C207 C203 111.9(5) . . ?
F2 C207 F1 106.7(6) . . ?
F2 C207 F3 106.0(6) . . ?
F2 C207 C203 114.2(5) . . ?
F2A C207 F1A 106.4(6) . . ?
F2A C207 F3A 106.9(6) . . ?
F2A C207 C203 114.5(5) . . ?
F3 C207 C203 112.3(5) . . ?
F3A C207 F1A 103.9(6) . . ?
F3A C207 C203 112.6(6) . . ?
F4 C208 F5 107.0(6) . . ?
F4 C208 F6 106.4(5) . . ?
F4 C208 C205 113.0(6) . . ?
F4A C208 F5A 105.4(7) . . ?
F4A C208 F6A 105.5(7) . . ?
F4A C208 C205 114.6(7) . . ?
F5 C208 C205 113.4(5) . . ?
F5A C208 C205 112.9(7) . . ?
F6 C208 F5 103.2(6) . . ?
F6 C208 C205 113.1(5) . . ?
F6A C208 F5A 104.3(7) . . ?
F6A C208 C205 113.3(7) . . ?
C210 C209 B200 119.1(4) . . ?
C214 C209 C210 114.9(4) . . ?
C214 C209 B200 125.9(4) . . ?
C211 C210 C209 122.2(4) . . ?
C210 C211 C215 119.6(4) . . ?
C212 C211 C210 120.8(4) . . ?
C212 C211 C215 119.6(4) . . ?
C211 C212 C213 118.7(4) . . ?
C212 C213 C214 119.8(4) . . ?
C212 C213 C216 118.8(4) . . ?
C214 C213 C216 121.4(4) . . ?
C209 C214 C213 123.5(4) . . ?
F7 C215 C211 113.2(5) . . ?
F7A C215 F9A 105.1(7) . . ?
F7A C215 C211 113.5(6) . . ?
F8 C215 F7 106.4(5) . . ?
F8 C215 C211 113.5(4) . . ?
F8A C215 F7A 105.1(7) . . ?
F8A C215 F9A 104.9(6) . . ?
F8A C215 C211 113.9(6) . . ?
F9 C215 F7 105.7(5) . . ?
F9 C215 F8 104.6(5) . . ?
F9 C215 C211 112.7(4) . . ?
F9A C215 C211 113.4(6) . . ?
F10 C216 F11 105.1(5) . . ?
F10 C216 C213 111.0(5) . . ?
F10A C216 F11A 104.9(5) . . ?
F10A C216 C213 112.7(5) . . ?
F11 C216 C213 112.2(5) . . ?
F11A C216 C213 112.3(5) . . ?
F12 C216 F10 106.6(6) . . ?
F12 C216 F11 106.7(6) . . ?
F12 C216 C213 114.6(5) . . ?
F12A C216 F10A 106.9(5) . . ?
F12A C216 F11A 105.5(6) . . ?
F12A C216 C213 113.7(5) . . ?
C218 C217 C222 115.5(4) . . ?
C218 C217 B200 122.6(4) . . ?
C222 C217 B200 121.3(3) . . ?
C219 C218 C217 122.9(4) . . ?
C218 C219 C223 120.2(4) . . ?
C220 C219 C218 120.4(4) . . ?
C220 C219 C223 119.4(4) . . ?
C219 C220 C221 118.4(4) . . ?
C220 C221 C224 119.7(4) . . ?
C222 C221 C220 120.5(4) . . ?
C222 C221 C224 119.8(4) . . ?
C221 C222 C217 122.2(4) . . ?
F13 C223 F14 108.9(6) . . ?
F13 C223 F15 104.0(6) . . ?
F13 C223 C219 114.8(5) . . ?
F13A C223 F14A 108.2(6) . . ?
F13A C223 F15A 104.7(6) . . ?
F13A C223 C219 114.3(5) . . ?
F14 C223 F15 106.0(6) . . ?
F14 C223 C219 112.2(5) . . ?
F14A C223 F15A 105.2(6) . . ?
F14A C223 C219 113.5(6) . . ?
F15 C223 C219 110.3(5) . . ?
F15A C223 C219 110.2(5) . . ?
F16 C224 F17 106.5(6) . . ?
F16 C224 F18 106.7(6) . . ?
F16 C224 C221 114.6(5) . . ?
F16A C224 F17A 107.0(6) . . ?
F16A C224 F18A 106.4(6) . . ?
F16A C224 C221 114.8(5) . . ?
F17 C224 F18 105.3(6) . . ?
F17 C224 C221 112.4(5) . . ?
F17A C224 F18A 104.8(6) . . ?
F17A C224 C221 112.5(5) . . ?
F18 C224 C221 110.7(5) . . ?
F18A C224 C221 110.6(5) . . ?
C226 C225 B200 121.8(4) . . ?
C230 C225 C226 114.9(4) . . ?
C230 C225 B200 122.6(3) . . ?
C227 C226 C225 122.2(4) . . ?
C226 C227 C231 118.7(4) . . ?
C228 C227 C226 121.5(4) . . ?
C228 C227 C231 119.8(4) . . ?
C227 C228 C229 117.0(4) . . ?
C228 C229 C230 121.6(4) . . ?
C228 C229 C232 120.1(4) . . ?
C230 C229 C232 118.2(4) . . ?
C225 C230 C229 122.6(4) . . ?
F19 C231 F20 107.0(6) . . ?
F19 C231 F21 107.3(6) . . ?
F19 C231 C227 113.7(6) . . ?
F19A C231 F20A 107.8(6) . . ?
F19A C231 F21A 106.6(6) . . ?
F19A C231 C227 113.6(5) . . ?
F20 C231 C227 110.2(6) . . ?
F20A C231 C227 110.4(6) . . ?
F21 C231 F20 106.2(6) . . ?
F21 C231 C227 112.1(5) . . ?
F21A C231 F20A 105.8(6) . . ?
F21A C231 C227 112.3(6) . . ?
F22 C232 F24 105.4(5) . . ?
F22 C232 C229 112.0(4) . . ?
F23 C232 F22 106.8(5) . . ?
F23 C232 F24 105.0(4) . . ?
F23 C232 C229 114.6(5) . . ?
F24 C232 C229 112.3(5) . . ?
C201 B200 C209 106.6(3) . . ?
C201 B200 C225 111.7(3) . . ?
C209 B200 C225 113.5(3) . . ?
C217 B200 C201 111.4(3) . . ?
C217 B200 C209 111.8(3) . . ?
C217 B200 C225 102.0(3) . . ?


# SQUEEZE RESULTS
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.424 0.317 0.847 201 20 ' '
2 0.267 0.771 0.704 7 0 ' '
3 0.576 0.683 0.153 201 20 ' '
4 0.400 0.875 0.861 7 0 ' '
5 0.467 0.812 0.745 9 0 ' '
6 0.533 0.187 0.255 9 0 ' '
7 0.600 0.125 0.139 7 0 ' '
8 0.733 0.229 0.296 7 0 ' '
# Missing Reflections Below sin(th)/lambda=0.3
loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
1 0 0 8.674
-1 1 0 9.645
0 1 0 6.638
1 1 0 9.018
-1 2 0 11.186
0 2 0 9.409
1 2 0 10.364
0 3 0 11.551
-1 -2 1 11.065
0 -2 1 9.973
1 -2 1 11.305
-1 -1 1 9.977
0 -1 1 7.871
1 -1 1 9.793
-1 0 1 9.690
0 0 1 6.468
1 0 1 8.825
-1 1 1 10.398
0 1 1 7.732
1 1 1 9.110
-1 2 1 11.676
0 2 1 9.835
1 2 1 10.395
0 -2 2 11.167
-1 -1 2 11.389
0 -1 2 9.822
1 -1 2 10.744
-1 0 2 11.173
0 0 2 9.167
1 0 2 10.010
-1 1 2 11.639
0 1 2 9.678
1 1 2 10.178
0 2 2 10.968
1 2 2 11.143
0 -1 3 11.652
0 0 3 11.251
1 0 3 11.525
0 1 3 11.522
1 1 3 11.617
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
;
)
TITL 0096abc14
CELL   11.5261   19.1677   20.4328     85.95     77.10     80.61
SPGR P-1
# Solvent Accessible Volume =     450.8
# Electrons Found in S.A.V. =      41.7
# Note: Atoms in Void as Cxxx and Qxxx all others
C101 0.329 0.328 0.974 !       1.60 eA-3
C102 0.324 0.314 0.902 !       1.46 eA-3
Q103 0.154 0.062 0.526 !       1.37 eA-3
C104 0.465 0.707 0.218 !       1.35 eA-3
Q105 0.937 0.828 0.694 !       1.31 eA-3
C106 0.505 0.327 0.768 !       1.17 eA-3
C107 0.407 0.313 0.832 !       1.00 eA-3
C108 0.466 0.325 0.817 !       0.96 eA-3
Q109 0.096 0.870 0.435 !       0.87 eA-3
Q110 0.358 0.497 0.032 !       0.80 eA-3
Q111 0.765 1.003 0.503 !       0.68 eA-3
C112 0.455 0.358 0.789 !       0.65 eA-3
Q113 0.235 0.484 0.675 !       0.61 eA-3
Q114 0.800 0.956 0.510 !       0.60 eA-3
Q115 0.637 0.388 0.576 !       0.60 eA-3
Q116 0.626 0.577 0.875 !       0.57 eA-3
Q117 0.065 0.637 0.194 !       0.57 eA-3
Q118 0.829 0.472 0.599 !       0.56 eA-3
Q119 0.032 0.886 0.620 !       0.55 eA-3
Q120 0.845 0.143 0.185 !       0.53 eA-3
Q121 0.842 0.537 0.409 !       0.53 eA-3
Q122 0.953 0.176 0.332 !       0.51 eA-3
Q123 0.265 0.877 0.982 !       0.51 eA-3
Q124 0.297 0.864 0.379 !       0.50 eA-3
Q125 0.779 0.498 0.353 !       0.50 eA-3
Q126 0.752 0.653 0.718 !       0.50 eA-3
)
;
_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_0110abc14
_database_code_depnum_ccdc_archive 'CCDC 1448991'
_audit_update_record             
;
2016-01-21 deposited with the CCDC.
2016-05-03 downloaded from the CCDC.
;

#====================================================================
# [Ag(IiPr2Me2)2][BArF4]
#--------------------------------------------------------------------
# Collected and solved by Adrian Chaplin
#--------------------------------------------------------------------  
# Start Validation Reply Form 

_vrf_PLAT301_0110abc14           
; 
PROBLEM: Main Residue  Disorder ............ Percentage =         14 Note  
RESPONSE: 
The structure contains a significant degree of disorder. 
See _publ_section_exptl_refinement.
;

_vrf_PLAT605_0110abc14           
; 
PROBLEM: Structure Contains Solvent Accessible VOIDS of .        223 A**3  
RESPONSE: 
Problematic solvent disorder in the solution was treated using the SQUEEZE 
algorithm.  See _platon_squeeze for details. 
;
#====================================================================

_audit_creation_date             2015-07-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3151 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            .
_chemical_name_systematic        .
_chemical_formula_moiety         'C22 H40 Ag N4, C32 H12 B F24'
_chemical_formula_sum            'C54 H52 Ag B F24 N4'
_chemical_formula_weight         1331.67
_chemical_absolute_configuration .
_chemical_melting_point          'not measured'
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'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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'

_cell_length_a                   10.29827(16)
_cell_length_b                   20.4557(3)
_cell_length_c                   29.5742(4)
_cell_angle_alpha                90
_cell_angle_beta                 95.6910(14)
_cell_angle_gamma                90
_cell_volume                     6199.34(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    17624
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.4650
_cell_measurement_theta_min      3.3740
_shelx_estimated_absorpt_T_max   .
_shelx_estimated_absorpt_T_min   .
_exptl_absorpt_coefficient_mu    0.435
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87959
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   .
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    .
_exptl_crystal_description       needle
_exptl_crystal_F_000             2688
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_exptl_special_details           .
_exptl_transmission_factor_max   .
_exptl_transmission_factor_min   .
_diffrn_reflns_av_R_equivalents  0.0512
_diffrn_reflns_av_unetI/netI     0.0308
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            89535
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        26.371
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         3.174
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.2833
_diffrn_detector_type            Ruby
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -65.00  137.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       32.6000  -19.0000   60.0000 202

#__ type_ start__ end____ width___ exp.time_
  2 omega  -25.00   85.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       32.6000  -99.0000  120.0000 110

#__ type_ start__ end____ width___ exp.time_
  3 omega -136.00  -53.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -33.3813  178.0000  150.0000 83

#__ type_ start__ end____ width___ exp.time_
  4 omega  -20.00  128.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       32.6000   38.0000 -180.0000 148

#__ type_ start__ end____ width___ exp.time_
  5 omega  -63.00   71.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       32.6000  -38.0000  -60.0000 134

#__ type_ start__ end____ width___ exp.time_
  6 omega  -29.00   18.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -33.3813  -95.0000 -172.0000 47

#__ type_ start__ end____ width___ exp.time_
  7 omega  -25.00   20.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -33.3813  -99.0000  -90.0000 45

#__ type_ start__ end____ width___ exp.time_
  8 omega  -25.00   20.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -33.3813  -99.0000   30.0000 45

#__ type_ start__ end____ width___ exp.time_
  9 omega  -25.00   20.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -33.3813  -99.0000  -30.0000 45

#__ type_ start__ end____ width___ exp.time_
 10 omega  -20.00    5.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       32.6000   38.0000  -30.0000 25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction: Xcalibur, Ruby, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0187191000
_diffrn_orient_matrix_UB_12      0.0293492000
_diffrn_orient_matrix_UB_13      0.0103489000
_diffrn_orient_matrix_UB_21      -0.0107443000
_diffrn_orient_matrix_UB_22      -0.0176359000
_diffrn_orient_matrix_UB_23      0.0199394000
_diffrn_orient_matrix_UB_31      0.0657752000
_diffrn_orient_matrix_UB_32      0.0054779000
_diffrn_orient_matrix_UB_33      0.0087237000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9308
_reflns_number_total             12657
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.189
_refine_diff_density_min         -0.658
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     879
_refine_ls_number_reflns         12657
_refine_ls_number_restraints     714
_refine_ls_R_factor_all          0.0822
_refine_ls_R_factor_gt           0.0586
_refine_ls_restrained_S_all      1.187
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0845P)²+7.7819P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1515
_refine_ls_wR_factor_ref         0.1672
_refine_special_details          .
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C208-F4 \\sim C208-F5 \\sim C208-F6 \\sim C208-F4A \\sim C208-F5A \\sim
C208-F6A
 with sigma of 0.01
 F4-F5 \\sim F5-F6 \\sim F6-F4 \\sim F4A-F5A \\sim F5A-F6A \\sim F6A-F4A
 with sigma of 0.01
 C205-F4 \\sim C205-F5 \\sim C205-F6 \\sim C205-F4A \\sim C205-F5A \\sim
C205-F6A
 with sigma of 0.01
 C215-F7 \\sim C215-F8 \\sim C215-F9 \\sim C215-F7A \\sim C215-F8A \\sim
C215-F9A
 with sigma of 0.01
 F7-F8 \\sim F8-F9 \\sim F9-F7 \\sim F7A-F8A \\sim F8A-F9A \\sim F9A-F7A
 with sigma of 0.01
 C211-F7 \\sim C211-F8 \\sim C211-F9 \\sim C211-F7A \\sim C211-F8A \\sim
C211-F9A
 with sigma of 0.01
 C216-F10 \\sim C216-F11 \\sim C216-F12 \\sim C216-F10A \\sim C216-F11A \\sim
C216-F12A
 with sigma of 0.01
 F10-F11 \\sim F11-F12 \\sim F12-F10 \\sim F10A-F11A \\sim F11A-F12A \\sim
F12A-F10A
 with sigma of 0.01
 C213-F10 \\sim C213-F11 \\sim C213-F12 \\sim C213-F10A \\sim C213-F11A \\sim
C213-F12A
 with sigma of 0.01
 C231-F19 \\sim C231-F20 \\sim C231-F21 \\sim C231-F19A \\sim C231-F20A \\sim
C231-F21A
 with sigma of 0.01
 F19-F20 \\sim F20-F21 \\sim F21-F19 \\sim F19A-F20A \\sim F20A-F21A \\sim
F21A-F19A
 with sigma of 0.01
 C227-F19 \\sim C227-F20 \\sim C227-F21 \\sim C227-F19A \\sim C227-F20A \\sim
C227-F21A
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C8 \\sim C9 \\sim C24 \\sim C25 \\sim C23 \\sim C21 \\sim C20 \\sim C22 \\sim
C27 \\sim C18 \\sim N19 \\sim N16 \\sim C17 \\sim C26 \\sim C15 \\sim C7 \\sim
F1 \\sim F2 \\sim F3 \\sim F4 \\sim F4A \\sim F5 \\sim F5A \\sim F6 \\sim F6A
\\sim F7 \\sim F7A \\sim F8 \\sim F8A \\sim F9 \\sim F9A \\sim F10 \\sim F10A
\\sim F11 \\sim F11A \\sim F12 \\sim F12A \\sim F13 \\sim F14 \\sim F15 \\sim
F16 \\sim F17 \\sim F18 \\sim F19 \\sim F19A \\sim F20 \\sim F20A \\sim F21
\\sim F21A \\sim F22 \\sim F23 \\sim F24: within 1.7A with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C8) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C25)
\\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C20) \\sim Ueq,
Uanis(C22) \\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(N19)
\\sim Ueq, Uanis(N16) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C26) \\sim Ueq,
Uanis(C15) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(F1) \\sim Ueq, Uanis(F2) \\sim
Ueq, Uanis(F3) \\sim Ueq, Uanis(F4) \\sim Ueq, Uanis(F4A) \\sim Ueq, Uanis(F5)
\\sim Ueq, Uanis(F5A) \\sim Ueq, Uanis(F6) \\sim Ueq, Uanis(F6A) \\sim Ueq,
Uanis(F7) \\sim Ueq, Uanis(F7A) \\sim Ueq, Uanis(F8) \\sim Ueq, Uanis(F8A)
\\sim Ueq, Uanis(F9) \\sim Ueq, Uanis(F9A) \\sim Ueq, Uanis(F10) \\sim Ueq,
Uanis(F10A) \\sim Ueq, Uanis(F11) \\sim Ueq, Uanis(F11A) \\sim Ueq, Uanis(F12)
\\sim Ueq, Uanis(F12A) \\sim Ueq, Uanis(F13) \\sim Ueq, Uanis(F14) \\sim Ueq,
Uanis(F15) \\sim Ueq, Uanis(F16) \\sim Ueq, Uanis(F17) \\sim Ueq, Uanis(F18)
\\sim Ueq, Uanis(F19) \\sim Ueq, Uanis(F19A) \\sim Ueq, Uanis(F20) \\sim Ueq,
Uanis(F20A) \\sim Ueq, Uanis(F21) \\sim Ueq, Uanis(F21A) \\sim Ueq, Uanis(F22)
\\sim Ueq, Uanis(F23) \\sim Ueq, Uanis(F24) \\sim Ueq: with sigma of 0.007 and
sigma for terminal atoms of 0.014
4. Others
 Sof(F10A)=Sof(F11A)=Sof(F12A)=1-FVAR(1)
 Sof(F10)=Sof(F11)=Sof(F12)=FVAR(1)
 Sof(F19A)=Sof(F20A)=Sof(F21A)=1-FVAR(2)
 Sof(F19)=Sof(F20)=Sof(F21)=FVAR(2)
 Fixed Sof: F4(0.5) F4A(0.5) F5(0.5) F5A(0.5) F6(0.5) F6A(0.5) F7(0.5)
 F7A(0.5) F8(0.5) F8A(0.5) F9(0.5) F9A(0.5)
5.a Ternary CH refined with riding coordinates:
 C7(H7), C10(H10), C20(H20), C23(H23)
5.b Aromatic/amide H refined with riding coordinates:
 C202(H202), C204(H204), C206(H206), C210(H210), C212(H212), C214(H214),
 C218(H218), C220(H220), C222(H222), C226(H226), C228(H228), C230(H230)
5.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C),
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C21(H21A,H21B,H21C), C22(H22A,H22B,
 H22C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C27(H27A,
 H27B,H27C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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
Ag1 Ag 0.26354(3) 0.25812(2) 0.06024(2) 0.04985(12) Uani 1 1 d . . . . .
N3 N 0.4396(3) 0.30503(15) 0.14402(11) 0.0426(7) Uani 1 1 d . . . . .
N6 N 0.2552(3) 0.35319(14) 0.14293(10) 0.0398(7) Uani 1 1 d . . . . .
N16 N 0.1481(3) 0.14845(18) -0.00438(11) 0.0557(8) Uani 1 1 d . U . . .
N19 N 0.2495(4) 0.2174(2) -0.04125(12) 0.0667(10) Uani 1 1 d . U . . .
C2 C 0.3214(3) 0.30919(18) 0.12018(13) 0.0428(8) Uani 1 1 d . . . . .
C4 C 0.4472(3) 0.34702(18) 0.18122(13) 0.0427(8) Uani 1 1 d . . . . .
C5 C 0.3311(3) 0.37728(17) 0.18060(12) 0.0397(8) Uani 1 1 d . . . . .
C7 C 0.5448(4) 0.2622(2) 0.12954(17) 0.0580(11) Uani 1 1 d . U . . .
H7 H 0.4970 0.2363 0.1045 0.070 Uiso 1 1 calc R . . . .
C8 C 0.6399(5) 0.2977(3) 0.1055(2) 0.0887(18) Uani 1 1 d . U . . .
H8A H 0.5944 0.3227 0.0805 0.133 Uiso 1 1 calc GR . . . .
H8B H 0.6999 0.2665 0.0934 0.133 Uiso 1 1 calc GR . . . .
H8C H 0.6893 0.3277 0.1266 0.133 Uiso 1 1 calc GR . . . .
C9 C 0.5878(8) 0.2125(3) 0.1612(3) 0.114(2) Uani 1 1 d . U . . .
H9A H 0.6298 0.2327 0.1890 0.170 Uiso 1 1 calc GR . . . .
H9B H 0.6504 0.1841 0.1479 0.170 Uiso 1 1 calc GR . . . .
H9C H 0.5128 0.1866 0.1686 0.170 Uiso 1 1 calc GR . . . .
C10 C 0.1209(3) 0.37722(19) 0.12969(14) 0.0467(9) Uani 1 1 d . . . . .
H10 H 0.0913 0.3989 0.1572 0.056 Uiso 1 1 calc R . . . .
C11 C 0.1237(4) 0.4300(2) 0.09376(15) 0.0544(10) Uani 1 1 d . . . . .
H11A H 0.1809 0.4657 0.1055 0.082 Uiso 1 1 calc GR . . . .
H11B H 0.0352 0.4469 0.0860 0.082 Uiso 1 1 calc GR . . . .
H11C H 0.1567 0.4115 0.0665 0.082 Uiso 1 1 calc GR . . . .
C12 C 0.0261(4) 0.3233(2) 0.11724(18) 0.0634(12) Uani 1 1 d . . . . .
H12A H 0.0462 0.3032 0.0887 0.095 Uiso 1 1 calc GR . . . .
H12B H -0.0627 0.3411 0.1135 0.095 Uiso 1 1 calc GR . . . .
H12C H 0.0326 0.2903 0.1414 0.095 Uiso 1 1 calc GR . . . .
C13 C 0.5652(4) 0.3548(2) 0.21496(17) 0.0658(12) Uani 1 1 d . . . . .
H13A H 0.5851 0.3129 0.2303 0.099 Uiso 1 1 calc GR . . . .
H13B H 0.5477 0.3879 0.2375 0.099 Uiso 1 1 calc GR . . . .
H13C H 0.6398 0.3685 0.1991 0.099 Uiso 1 1 calc GR . . . .
C14 C 0.2844(4) 0.4269(2) 0.21207(15) 0.0527(10) Uani 1 1 d . . . . .
H14A H 0.2646 0.4678 0.1955 0.079 Uiso 1 1 calc GR . . . .
H14B H 0.3524 0.4348 0.2371 0.079 Uiso 1 1 calc GR . . . .
H14C H 0.2054 0.4108 0.2244 0.079 Uiso 1 1 calc GR . . . .
C15 C 0.2162(4) 0.2049(2) 0.00051(13) 0.0523(9) Uani 1 1 d . U . . .
C17 C 0.1395(5) 0.1259(3) -0.04905(16) 0.0707(12) Uani 1 1 d . U . . .
C18 C 0.2035(5) 0.1687(3) -0.07170(16) 0.0747(13) Uani 1 1 d . U . . .
C20 C 0.0857(5) 0.1154(3) 0.03202(17) 0.0708(13) Uani 1 1 d . U . . .
H20 H 0.0497 0.0744 0.0173 0.085 Uiso 1 1 calc R . . . .
C21 C -0.0311(5) 0.1502(3) 0.0443(2) 0.0877(17) Uani 1 1 d . U . . .
H21A H -0.0045 0.1904 0.0607 0.131 Uiso 1 1 calc GR . . . .
H21B H -0.0791 0.1221 0.0637 0.131 Uiso 1 1 calc GR . . . .
H21C H -0.0872 0.1612 0.0166 0.131 Uiso 1 1 calc GR . . . .
C22 C 0.1791(7) 0.0919(4) 0.0688(2) 0.105(2) Uani 1 1 d . U . . .
H22A H 0.2541 0.0722 0.0560 0.157 Uiso 1 1 calc GR . . . .
H22B H 0.1371 0.0591 0.0867 0.157 Uiso 1 1 calc GR . . . .
H22C H 0.2088 0.1286 0.0885 0.157 Uiso 1 1 calc GR . . . .
C23 C 0.3212(6) 0.2762(3) -0.0534(2) 0.0870(16) Uani 1 1 d . U . . .
H23 H 0.3330 0.2726 -0.0865 0.104 Uiso 1 1 calc R . . . .
C24 C 0.2422(8) 0.3374(4) -0.0476(4) 0.149(3) Uani 1 1 d . U . . .
H24A H 0.1580 0.3340 -0.0661 0.224 Uiso 1 1 calc GR . . . .
H24B H 0.2899 0.3755 -0.0573 0.224 Uiso 1 1 calc GR . . . .
H24C H 0.2274 0.3424 -0.0155 0.224 Uiso 1 1 calc GR . . . .
C25 C 0.4537(5) 0.2805(3) -0.0286(2) 0.0889(17) Uani 1 1 d . U . . .
H25A H 0.4464 0.2928 0.0031 0.133 Uiso 1 1 calc GR . . . .
H25B H 0.5048 0.3136 -0.0430 0.133 Uiso 1 1 calc GR . . . .
H25C H 0.4972 0.2380 -0.0295 0.133 Uiso 1 1 calc GR . . . .
C26 C 0.0710(7) 0.0643(3) -0.0648(2) 0.101(2) Uani 1 1 d . U . . .
H26A H 0.1182 0.0266 -0.0508 0.152 Uiso 1 1 calc GR . . . .
H26B H 0.0680 0.0611 -0.0979 0.152 Uiso 1 1 calc GR . . . .
H26C H -0.0181 0.0647 -0.0558 0.152 Uiso 1 1 calc GR . . . .
C27 C 0.2225(7) 0.1716(5) -0.12166(19) 0.122(3) Uani 1 1 d . U . . .
H27A H 0.1847 0.2123 -0.1347 0.184 Uiso 1 1 calc GR . . . .
H27B H 0.1791 0.1341 -0.1373 0.184 Uiso 1 1 calc GR . . . .
H27C H 0.3159 0.1704 -0.1254 0.184 Uiso 1 1 calc GR . . . .
F1 F -0.7058(2) 0.20365(11) -0.22369(8) 0.0518(5) Uani 1 1 d . U . . .
F2 F -0.8394(2) 0.28069(13) -0.21223(11) 0.0714(8) Uani 1 1 d . U . . .
F3 F -0.8146(3) 0.24959(13) -0.28029(9) 0.0675(7) Uani 1 1 d . U . . .
F4 F -0.6590(8) 0.5120(3) -0.2879(2) 0.0885(19) Uani 0.5 1 d D U P A 1
F4A F -0.5259(9) 0.4536(4) -0.3420(2) 0.102(2) Uani 0.5 1 d D U P A 2
F5 F -0.4784(4) 0.4951(3) -0.3108(2) 0.0762(19) Uani 0.5 1 d D U P A 1
F5A F -0.7098(5) 0.4722(3) -0.3229(3) 0.0780(19) Uani 0.5 1 d D U P A 2
F6 F -0.6463(9) 0.4503(3) -0.34335(17) 0.086(2) Uani 0.5 1 d D U P A 1
F6A F -0.5498(10) 0.5213(2) -0.2906(2) 0.098(2) Uani 0.5 1 d D U P A 2
F7 F -0.0812(9) 0.3519(3) -0.3369(2) 0.104(3) Uani 0.5 1 d D U P B 1
F7A F 0.0053(7) 0.4615(3) -0.3342(2) 0.076(2) Uani 0.5 1 d D U P B 2
F8 F -0.1584(7) 0.4465(4) -0.3387(2) 0.093(3) Uani 0.5 1 d D U P B 1
F8A F 0.0033(8) 0.3593(3) -0.3336(2) 0.089(2) Uani 0.5 1 d D U P B 2
F9 F 0.0458(6) 0.4333(4) -0.3338(2) 0.096(3) Uani 0.5 1 d D U P B 1
F9A F -0.1749(5) 0.4120(4) -0.3416(2) 0.085(3) Uani 0.5 1 d D U P B 2
F10 F 0.1977(8) 0.4274(4) -0.1346(3) 0.124(3) Uani 0.609(10) 1 d D U P C 1
F10A F 0.1582(11) 0.5298(3) -0.1678(3) 0.088(4) Uani 0.391(10) 1 d D U P C 2
F11 F 0.1283(5) 0.5231(3) -0.1503(3) 0.089(2) Uani 0.609(10) 1 d D U P C 1
F11A F 0.2637(5) 0.4420(6) -0.1697(4) 0.101(4) Uani 0.391(10) 1 d D U P C 2
F12 F 0.2540(4) 0.4781(3) -0.19045(17) 0.0647(16) Uani 0.609(10) 1 d D U P C 1
F12A F 0.1365(7) 0.4584(5) -0.12096(17) 0.070(3) Uani 0.391(10) 1 d D U P C 2
F13 F -0.2972(5) 0.06658(14) -0.09318(14) 0.1186(14) Uani 1 1 d . U . . .
F14 F -0.2856(6) 0.1524(2) -0.05550(12) 0.1405(18) Uani 1 1 d . U . . .
F15 F -0.4530(4) 0.1320(2) -0.09543(19) 0.152(2) Uani 1 1 d . U . . .
F16 F 0.0352(3) 0.1145(3) -0.21149(15) 0.164(2) Uani 1 1 d . U . . .
F17 F -0.1356(3) 0.08598(14) -0.24927(11) 0.0836(9) Uani 1 1 d . U . . .
F18 F -0.0477(5) 0.17092(17) -0.26407(17) 0.1401(19) Uani 1 1 d . U . . .
F19 F -0.0352(5) 0.3694(7) -0.0126(2) 0.100(3) Uani 0.499(13) 1 d D U P D 1
F19A F -0.2016(9) 0.3825(6) 0.03031(18) 0.087(3) Uani 0.501(13) 1 d D U P D 2
F20 F -0.1917(12) 0.3105(3) 0.0034(3) 0.104(3) Uani 0.499(13) 1 d D U P D 1
F20A F -0.0458(7) 0.4130(6) -0.0063(3) 0.108(3) Uani 0.501(13) 1 d D U P D 2
F21 F -0.1758(9) 0.4066(5) 0.02849(17) 0.073(3) Uani 0.499(13) 1 d D U P D 1
F21A F -0.1054(12) 0.3156(4) -0.0101(3) 0.098(3) Uani 0.501(13) 1 d D U P D 2
F22 F -0.4629(3) 0.56315(12) -0.05290(10) 0.0722(8) Uani 1 1 d . U . . .
F23 F -0.6155(2) 0.49388(13) -0.06138(9) 0.0620(6) Uani 1 1 d . U . . .
F24 F -0.5546(3) 0.54074(12) -0.11954(8) 0.0649(7) Uani 1 1 d . U . . .
C201 C -0.4292(3) 0.35284(15) -0.21292(10) 0.0301(6) Uani 1 1 d . . . . .
C202 C -0.5285(3) 0.30602(16) -0.21316(11) 0.0330(7) Uani 1 1 d . . . . .
H202 H -0.5165 0.2696 -0.1932 0.040 Uiso 1 1 calc R . . . .
C203 C -0.6445(3) 0.31092(17) -0.24165(11) 0.0350(7) Uani 1 1 d . . . . .
C204 C -0.6652(3) 0.36230(17) -0.27183(12) 0.0376(7) Uani 1 1 d . . . . .
H204 H -0.7430 0.3650 -0.2919 0.045 Uiso 1 1 calc R . . . .
C205 C -0.5694(3) 0.40972(16) -0.27207(11) 0.0348(7) Uani 1 1 d D . . . .
C206 C -0.4556(3) 0.40537(15) -0.24262(11) 0.0320(7) Uani 1 1 d . . . . .
H206 H -0.3932 0.4396 -0.2427 0.038 Uiso 1 1 calc R . . . .
C207 C -0.7493(4) 0.2613(2) -0.23939(14) 0.0457(9) Uani 1 1 d . . . . .
C208 C -0.5872(3) 0.46486(18) -0.30491(12) 0.0464(9) Uani 1 1 d D . . . .
C209 C -0.1716(3) 0.38245(15) -0.20192(11) 0.0312(7) Uani 1 1 d . . . . .
C210 C -0.1637(3) 0.38292(17) -0.24902(11) 0.0360(7) Uani 1 1 d . . . . .
H210 H -0.2321 0.3632 -0.2682 0.043 Uiso 1 1 calc R . . . .
C211 C -0.0603(3) 0.41097(17) -0.26873(12) 0.0408(8) Uani 1 1 d D . . . .
C212 C 0.0429(3) 0.43864(17) -0.24214(13) 0.0418(8) Uani 1 1 d . . . . .
H212 H 0.1138 0.4579 -0.2555 0.050 Uiso 1 1 calc R . . . .
C213 C 0.0404(3) 0.43769(16) -0.19568(12) 0.0390(8) Uani 1 1 d D . . . .
C214 C -0.0658(3) 0.41042(16) -0.17604(12) 0.0359(7) Uani 1 1 d . . . . .
H214 H -0.0654 0.4111 -0.1439 0.043 Uiso 1 1 calc R . . . .
C215 C -0.0606(3) 0.41073(19) -0.31910(14) 0.0582(11) Uani 1 1 d D . . . .
C216 C 0.1515(3) 0.46600(17) -0.16591(13) 0.0536(10) Uani 1 1 d D . . . .
C217 C -0.2568(3) 0.26875(16) -0.17216(11) 0.0335(7) Uani 1 1 d . . . . .
C218 C -0.3053(4) 0.23093(17) -0.13827(12) 0.0398(8) Uani 1 1 d . . . . .
H218 H -0.3592 0.2512 -0.1181 0.048 Uiso 1 1 calc R . . . .
C219 C -0.2772(4) 0.16430(18) -0.13292(13) 0.0464(9) Uani 1 1 d . . . . .
C220 C -0.2008(4) 0.13299(18) -0.16204(14) 0.0466(9) Uani 1 1 d . . . . .
H220 H -0.1812 0.0878 -0.1585 0.056 Uiso 1 1 calc R . . . .
C221 C -0.1538(3) 0.16887(17) -0.19629(13) 0.0412(8) Uani 1 1 d . . . . .
C222 C -0.1794(3) 0.23514(17) -0.20105(12) 0.0361(7) Uani 1 1 d . . . . .
H222 H -0.1435 0.2586 -0.2246 0.043 Uiso 1 1 calc R . . . .
C223 C -0.3283(6) 0.1284(2) -0.09535(18) 0.0677(13) Uani 1 1 d . . . . .
C224 C -0.0744(4) 0.13477(19) -0.22860(16) 0.0513(10) Uani 1 1 d . . . . .
C225 C -0.3111(3) 0.38115(15) -0.13018(11) 0.0307(7) Uani 1 1 d . . . . .
C226 C -0.2321(3) 0.36421(17) -0.09064(11) 0.0366(7) Uani 1 1 d . . . . .
H226 H -0.1682 0.3310 -0.0924 0.044 Uiso 1 1 calc R . . . .
C227 C -0.2432(3) 0.39397(18) -0.04898(11) 0.0415(8) Uani 1 1 d D . . . .
C228 C -0.3333(3) 0.44337(17) -0.04526(11) 0.0377(8) Uani 1 1 d . . . . .
H228 H -0.3408 0.4642 -0.0169 0.045 Uiso 1 1 calc R . . . .
C229 C -0.4122(3) 0.46167(16) -0.08373(11) 0.0336(7) Uani 1 1 d . . . . .
C230 C -0.4020(3) 0.43055(15) -0.12530(11) 0.0317(7) Uani 1 1 d . . . . .
H230 H -0.4588 0.4434 -0.1510 0.038 Uiso 1 1 calc R . . . .
C231 C -0.1570(4) 0.3733(2) -0.00857(13) 0.0649(13) Uani 1 1 d D . . . .
C232 C -0.5100(4) 0.51455(17) -0.07988(12) 0.0413(8) Uani 1 1 d . . . . .
B200 B -0.2925(3) 0.34663(18) -0.17925(12) 0.0309(7) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Ag1 C2 2.093(4) . ?
Ag1 C15 2.092(4) . ?
N3 C2 1.348(4) . ?
N3 C4 1.392(5) . ?
N3 C7 1.488(5) . ?
N6 C2 1.349(5) . ?
N6 C5 1.386(4) . ?
N6 C10 1.484(4) . ?
N16 C15 1.350(5) . ?
N16 C17 1.394(6) . ?
N16 C20 1.472(6) . ?
N19 C15 1.339(5) . ?
N19 C18 1.395(7) . ?
N19 C23 1.474(7) . ?
C4 C5 1.346(5) . ?
C4 C13 1.502(5) . ?
C5 C14 1.489(5) . ?
C7 C8 1.459(6) . ?
C7 C9 1.423(7) . ?
C10 C11 1.517(6) . ?
C10 C12 1.494(5) . ?
C17 C18 1.319(7) . ?
C17 C26 1.495(7) . ?
C18 C27 1.511(7) . ?
C20 C21 1.473(8) . ?
C20 C22 1.461(8) . ?
C23 C24 1.513(11) . ?
C23 C25 1.487(8) . ?
F1 C207 1.329(4) . ?
F2 C207 1.346(4) . ?
F3 C207 1.346(5) . ?
F4 C208 1.343(5) . ?
F4A C208 1.338(5) . ?
F5 C208 1.307(5) . ?
F5A C208 1.329(5) . ?
F6 C208 1.271(5) . ?
F6A C208 1.276(5) . ?
F7 C215 1.323(5) . ?
F7A C215 1.341(5) . ?
F8 C215 1.330(5) . ?
F8A C215 1.334(5) . ?
F9 C215 1.302(5) . ?
F9A C215 1.294(5) . ?
F10 C216 1.273(5) . ?
F10A C216 1.309(6) . ?
F11 C216 1.287(5) . ?
F11A C216 1.271(5) . ?
F12 C216 1.362(5) . ?
F12A C216 1.362(5) . ?
F13 C223 1.305(5) . ?
F14 C223 1.311(6) . ?
F15 C223 1.285(6) . ?
F16 C224 1.261(5) . ?
F17 C224 1.300(4) . ?
F18 C224 1.334(6) . ?
F19 C231 1.275(5) . ?
F19A C231 1.294(5) . ?
F20 C231 1.388(6) . ?
F20A C231 1.400(6) . ?
F21 C231 1.321(5) . ?
F21A C231 1.297(5) . ?
F22 C232 1.336(4) . ?
F23 C232 1.333(4) . ?
F24 C232 1.330(4) . ?
C201 C202 1.401(5) . ?
C201 C206 1.397(5) . ?
C201 B200 1.646(5) . ?
C202 C203 1.395(5) . ?
C203 C204 1.382(5) . ?
C203 C207 1.487(5) . ?
C204 C205 1.384(5) . ?
C205 C206 1.392(4) . ?
C205 C208 1.488(5) . ?
C209 C210 1.403(5) . ?
C209 C214 1.391(4) . ?
C209 B200 1.644(5) . ?
C210 C211 1.388(5) . ?
C211 C212 1.379(5) . ?
C211 C215 1.489(5) . ?
C212 C213 1.377(5) . ?
C213 C214 1.404(5) . ?
C213 C216 1.490(5) . ?
C217 C218 1.397(5) . ?
C217 C222 1.405(5) . ?
C217 B200 1.644(5) . ?
C218 C219 1.399(5) . ?
C219 C220 1.380(5) . ?
C219 C223 1.472(6) . ?
C220 C221 1.377(6) . ?
C221 C222 1.386(5) . ?
C221 C224 1.490(5) . ?
C225 C226 1.400(5) . ?
C225 C230 1.395(5) . ?
C225 B200 1.642(5) . ?
C226 C227 1.389(5) . ?
C227 C228 1.384(5) . ?
C227 C231 1.477(5) . ?
C228 C229 1.383(5) . ?
C229 C230 1.398(4) . ?
C229 C232 1.490(5) . ?

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
C15 Ag1 C2 176.81(15) . . ?
C2 N3 C4 110.6(3) . . ?
C2 N3 C7 122.1(3) . . ?
C4 N3 C7 127.2(3) . . ?
C2 N6 C5 111.4(3) . . ?
C2 N6 C10 126.4(3) . . ?
C5 N6 C10 122.0(3) . . ?
C15 N16 C17 111.6(4) . . ?
C15 N16 C20 125.0(4) . . ?
C17 N16 C20 123.3(4) . . ?
C15 N19 C18 110.9(4) . . ?
C15 N19 C23 124.2(4) . . ?
C18 N19 C23 124.9(4) . . ?
N3 C2 Ag1 125.3(3) . . ?
N3 C2 N6 104.9(3) . . ?
N6 C2 Ag1 129.8(3) . . ?
N3 C4 C13 124.6(3) . . ?
C5 C4 N3 107.1(3) . . ?
C5 C4 C13 128.3(4) . . ?
N6 C5 C14 123.6(3) . . ?
C4 C5 N6 106.1(3) . . ?
C4 C5 C14 130.3(3) . . ?
C8 C7 N3 113.0(4) . . ?
C9 C7 N3 114.8(4) . . ?
C9 C7 C8 119.7(5) . . ?
N6 C10 C11 109.8(3) . . ?
N6 C10 C12 112.9(3) . . ?
C12 C10 C11 114.2(3) . . ?
N16 C15 Ag1 127.6(3) . . ?
N19 C15 Ag1 128.2(3) . . ?
N19 C15 N16 104.1(4) . . ?
N16 C17 C26 123.9(5) . . ?
C18 C17 N16 105.9(4) . . ?
C18 C17 C26 130.3(5) . . ?
N19 C18 C27 122.3(5) . . ?
C17 C18 N19 107.6(4) . . ?
C17 C18 C27 130.0(5) . . ?
N16 C20 C21 112.6(4) . . ?
C22 C20 N16 113.2(4) . . ?
C22 C20 C21 117.9(5) . . ?
N19 C23 C24 111.1(5) . . ?
N19 C23 C25 112.7(5) . . ?
C25 C23 C24 111.8(6) . . ?
C202 C201 B200 122.0(3) . . ?
C206 C201 C202 115.2(3) . . ?
C206 C201 B200 122.7(3) . . ?
C203 C202 C201 122.3(3) . . ?
C202 C203 C207 120.3(3) . . ?
C204 C203 C202 120.8(3) . . ?
C204 C203 C207 118.8(3) . . ?
C203 C204 C205 118.2(3) . . ?
C204 C205 C206 120.6(3) . . ?
C204 C205 C208 119.5(3) . . ?
C206 C205 C208 119.9(3) . . ?
C205 C206 C201 122.8(3) . . ?
F1 C207 F2 106.3(3) . . ?
F1 C207 F3 106.1(3) . . ?
F1 C207 C203 113.6(3) . . ?
F2 C207 F3 106.0(3) . . ?
F2 C207 C203 111.9(3) . . ?
F3 C207 C203 112.4(3) . . ?
F4 C208 C205 109.7(3) . . ?
F4A C208 C205 111.5(3) . . ?
F5 C208 F4 102.8(4) . . ?
F5 C208 C205 113.2(3) . . ?
F5A C208 F4A 101.4(4) . . ?
F5A C208 C205 113.4(3) . . ?
F6 C208 F4 105.8(4) . . ?
F6 C208 F5 109.4(4) . . ?
F6 C208 C205 115.0(4) . . ?
F6A C208 F4A 106.0(5) . . ?
F6A C208 F5A 106.0(4) . . ?
F6A C208 C205 117.1(4) . . ?
C210 C209 B200 121.9(3) . . ?
C214 C209 C210 115.1(3) . . ?
C214 C209 B200 122.8(3) . . ?
C211 C210 C209 122.8(3) . . ?
C210 C211 C215 119.5(3) . . ?
C212 C211 C210 120.7(3) . . ?
C212 C211 C215 119.8(3) . . ?
C213 C212 C211 118.3(3) . . ?
C212 C213 C214 120.7(3) . . ?
C212 C213 C216 119.7(3) . . ?
C214 C213 C216 119.6(3) . . ?
C209 C214 C213 122.4(3) . . ?
F7 C215 F8 104.1(5) . . ?
F7 C215 C211 112.6(4) . . ?
F7A C215 C211 112.4(4) . . ?
F8 C215 C211 111.1(4) . . ?
F8A C215 F7A 102.7(4) . . ?
F8A C215 C211 111.9(4) . . ?
F9 C215 F7 107.3(5) . . ?
F9 C215 F8 106.6(5) . . ?
F9 C215 C211 114.4(4) . . ?
F9A C215 F7A 106.1(5) . . ?
F9A C215 F8A 107.6(5) . . ?
F9A C215 C211 115.2(4) . . ?
F10 C216 F11 111.8(5) . . ?
F10 C216 F12 104.3(4) . . ?
F10 C216 C213 113.5(4) . . ?
F10A C216 F12A 99.6(5) . . ?
F10A C216 C213 113.8(5) . . ?
F11 C216 F12 101.9(4) . . ?
F11 C216 C213 113.9(4) . . ?
F11A C216 F10A 109.3(5) . . ?
F11A C216 F12A 103.6(5) . . ?
F11A C216 C213 116.7(4) . . ?
F12 C216 C213 110.3(3) . . ?
F12A C216 C213 112.2(4) . . ?
C218 C217 C222 115.5(3) . . ?
C218 C217 B200 122.5(3) . . ?
C222 C217 B200 122.0(3) . . ?
C217 C218 C219 122.4(3) . . ?
C218 C219 C223 119.1(4) . . ?
C220 C219 C218 120.4(4) . . ?
C220 C219 C223 120.6(4) . . ?
C221 C220 C219 118.4(3) . . ?
C220 C221 C222 121.2(3) . . ?
C220 C221 C224 118.5(3) . . ?
C222 C221 C224 120.3(4) . . ?
C221 C222 C217 122.1(3) . . ?
F13 C223 F14 105.0(5) . . ?
F13 C223 C219 114.6(4) . . ?
F14 C223 C219 112.3(4) . . ?
F15 C223 F13 107.2(5) . . ?
F15 C223 F14 103.1(5) . . ?
F15 C223 C219 113.7(4) . . ?
F16 C224 F17 108.0(4) . . ?
F16 C224 F18 104.5(4) . . ?
F16 C224 C221 115.0(4) . . ?
F17 C224 F18 100.6(4) . . ?
F17 C224 C221 112.9(3) . . ?
F18 C224 C221 114.5(3) . . ?
C226 C225 B200 121.5(3) . . ?
C230 C225 C226 115.7(3) . . ?
C230 C225 B200 122.7(3) . . ?
C227 C226 C225 122.7(3) . . ?
C226 C227 C231 119.8(3) . . ?
C228 C227 C226 120.4(3) . . ?
C228 C227 C231 119.9(3) . . ?
C229 C228 C227 118.4(3) . . ?
C228 C229 C230 120.8(3) . . ?
C228 C229 C232 118.7(3) . . ?
C230 C229 C232 120.5(3) . . ?
C225 C230 C229 122.0(3) . . ?
F19 C231 F20 104.2(5) . . ?
F19 C231 F21 109.7(5) . . ?
F19 C231 C227 117.3(4) . . ?
F19A C231 F20A 103.5(5) . . ?
F19A C231 F21A 110.3(5) . . ?
F19A C231 C227 116.1(5) . . ?
F20 C231 C227 108.7(4) . . ?
F20A C231 C227 107.2(4) . . ?
F21 C231 F20 101.8(5) . . ?
F21 C231 C227 113.5(4) . . ?
F21A C231 F20A 101.1(5) . . ?
F21A C231 C227 116.5(4) . . ?
F22 C232 C229 112.2(3) . . ?
F23 C232 F22 104.7(3) . . ?
F23 C232 C229 112.7(3) . . ?
F24 C232 F22 107.5(3) . . ?
F24 C232 F23 105.4(3) . . ?
F24 C232 C229 113.7(3) . . ?
C209 B200 C201 110.8(3) . . ?
C217 B200 C201 108.6(3) . . ?
C217 B200 C209 108.4(3) . . ?
C225 B200 C201 109.5(3) . . ?
C225 B200 C209 109.1(3) . . ?
C225 B200 C217 110.4(3) . . ?

# SQUEEZE RESULTS
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 1.000 0.000 219 21 ' '
2 0.500 0.500 0.500 219 21 ' '
# Missing Reflections Below sin(th)/lambda=0.3
loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
1 0 0 9.032
1 1 0 9.557
0 2 0 9.041
1 2 0 10.765
-1 1 1 9.656
0 1 1 7.044
1 1 1 9.905
-1 2 1 10.836
0 2 1 9.305
1 2 1 11.015
0 3 1 11.244
-1 0 2 9.737
0 0 2 7.528
1 0 2 10.207
-1 1 2 10.166
0 1 2 8.361
1 1 2 10.585
-1 2 2 11.209
0 2 2 9.987
-1 1 3 10.940
0 1 3 9.729
0 2 3 10.887
0 0 4 10.678
0 1 4 11.011
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
;
)
TITL 0110abc14
CELL   10.2983   20.4557   29.5742     90.00     95.69     90.00
SPGR P21/c
# Solvent Accessible Volume =     444.7
# Electrons Found in S.A.V. =      42.6
# Note: Atoms in Void as Cxxx and Qxxx all others
C101 0.500 0.500 0.500 !       2.38 eA-3
C102 0.428 0.890 0.953 !       2.33 eA-3
Q103 0.687 0.747 0.958 !       1.47 eA-3
Q104 0.664 0.769 0.444 !       1.40 eA-3
Q105 0.027 0.156 0.777 !       1.08 eA-3
Q106 0.029 0.577 0.700 !       1.04 eA-3
Q107 0.713 0.706 0.932 !       1.01 eA-3
Q108 0.750 0.812 0.580 !       0.95 eA-3
Q109 0.247 0.092 0.352 !       0.92 eA-3
Q110 0.412 0.579 0.609 !       0.81 eA-3
Q111 0.494 0.685 0.378 !       0.75 eA-3
Q112 0.117 0.642 0.763 !       0.73 eA-3
Q113 0.604 0.155 0.930 !       0.73 eA-3
Q114 0.748 0.403 0.435 !       0.73 eA-3
Q115 0.831 0.144 0.153 !       0.71 eA-3
Q116 0.116 0.534 0.837 !       0.66 eA-3
Q117 0.879 0.499 0.128 !       0.64 eA-3
Q118 0.937 0.333 0.987 !       0.63 eA-3
Q119 0.184 0.198 0.931 !       0.61 eA-3
Q120 0.119 0.935 0.493 !       0.60 eA-3
Q121 0.611 0.486 0.272 !       0.58 eA-3
Q122 0.508 0.518 0.693 !       0.56 eA-3
Q123 0.821 0.390 0.034 !       0.56 eA-3
Q124 0.431 0.439 0.648 !       0.55 eA-3
Q125 0.860 0.544 0.106 !       0.54 eA-3
Q126 0.317 0.796 0.365 !       0.54 eA-3
Q127 0.781 0.299-0.004 !       0.52 eA-3
Q128 0.759 0.341 0.020 !       0.52 eA-3
Q129 0.536 0.467 0.671 !       0.52 eA-3
Q130 0.827 0.733 0.256 !       0.51 eA-3
Q131 0.854 0.714 0.268 !       0.51 eA-3
Q132 0.980 0.077 0.485 !       0.50 eA-3
)
;
_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_0074abc14
_database_code_depnum_ccdc_archive 'CCDC 1448992'
_audit_update_record             
;
2016-01-21 deposited with the CCDC.
2016-05-03 downloaded from the CCDC.
;

#====================================================================
# [{Rh(IiPr2Me2)(COD)}2Cl][BArF4].CH2Cl2
#--------------------------------------------------------------------
# Collected and solved by Adrian Chaplin
#--------------------------------------------------------------------  
# Start Validation Reply Form 

_vrf_PLAT301_0074abc14           
; 
PROBLEM: Main Residue  Disorder ............ Percentage =          9 Note 
RESPONSE: 
The structure contains a significant degree of disorder. 
See _publ_section_exptl_refinement.
;
#====================================================================

_audit_creation_date             2015-07-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3151 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            .
_chemical_name_systematic        .
_chemical_formula_moiety         'C38 H64 Cl N4 Rh2, C H2 Cl2, C32 H12 B F24'
_chemical_formula_sum            'C71 H78 B Cl3 F24 N4 Rh2'
_chemical_formula_weight         1766.35
_chemical_absolute_configuration .
_chemical_melting_point          'not measured'
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.1084(4)
_cell_length_b                   25.7959(7)
_cell_length_c                   21.8486(7)
_cell_angle_alpha                90
_cell_angle_beta                 105.666(3)
_cell_angle_gamma                90
_cell_volume                     7656.2(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    22987
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      31.2850
_cell_measurement_theta_min      3.3890
_shelx_estimated_absorpt_T_max   .
_shelx_estimated_absorpt_T_min   .
_exptl_absorpt_coefficient_mu    0.637
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.96630
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   .
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    .
_exptl_crystal_description       block
_exptl_crystal_F_000             3576
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.1
_exptl_special_details           .
_exptl_transmission_factor_max   .
_exptl_transmission_factor_min   .
_diffrn_reflns_av_R_equivalents  0.0369
_diffrn_reflns_av_unetI/netI     0.0327
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            65779
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        26.372
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         3.291
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.2833
_diffrn_detector_type            Ruby
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   35.00  107.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       17.1593  178.0000  -60.0000 72

#__ type_ start__ end____ width___ exp.time_
  2 omega  -16.00   96.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       17.1593   77.0000   30.0000 112

#__ type_ start__ end____ width___ exp.time_
  3 omega  -25.00   24.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.2530  -99.0000 -180.0000 49

#__ type_ start__ end____ width___ exp.time_
  4 omega  -45.00   58.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.2530   38.0000  150.0000 103

#__ type_ start__ end____ width___ exp.time_
  5 omega  -16.00   34.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       17.1593   77.0000 -180.0000 50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction: Xcalibur, Ruby, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0108260000
_diffrn_orient_matrix_UB_12      -0.0130334000
_diffrn_orient_matrix_UB_13      -0.0296849000
_diffrn_orient_matrix_UB_21      -0.0049887000
_diffrn_orient_matrix_UB_22      -0.0236683000
_diffrn_orient_matrix_UB_23      0.0153488000
_diffrn_orient_matrix_UB_31      -0.0508244000
_diffrn_orient_matrix_UB_32      0.0051119000
_diffrn_orient_matrix_UB_33      -0.0045644000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13328
_reflns_number_total             15632
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.738
_refine_diff_density_min         -1.163
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1042
_refine_ls_number_reflns         15632
_refine_ls_number_restraints     633
_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_gt           0.0446
_refine_ls_restrained_S_all      1.140
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0502P)²+13.6228P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1084
_refine_ls_wR_factor_ref         0.1139
_refine_special_details          .
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C215-F7 \\sim C215-F8 \\sim C215-F9 \\sim C215-F7A \\sim C215-F8A \\sim
C215-F9A
 with sigma of 0.01
 F7-F8 \\sim F8-F9 \\sim F9-F7 \\sim F7A-F8A \\sim F8A-F9A \\sim F9A-F7A
 with sigma of 0.01
 C211-F7 \\sim C211-F8 \\sim C211-F9 \\sim C211-F7A \\sim C211-F8A \\sim
C211-F9A
 with sigma of 0.01
 C216-F10 \\sim C216-F11 \\sim C216-F12 \\sim C216-F10A \\sim C216-F11A \\sim
C216-F12A
 with sigma of 0.01
 F10-F11 \\sim F11-F12 \\sim F12-F10 \\sim F10A-F11A \\sim F11A-F12A \\sim
F12A-F10A
 with sigma of 0.01
 C213-F10 \\sim C213-F11 \\sim C213-F12 \\sim C213-F10A \\sim C213-F11A \\sim
C213-F12A
 with sigma of 0.01
 C224-F16 \\sim C224-F17 \\sim C224-F18 \\sim C224-F16A \\sim C224-F17A \\sim
C224-F18A
 with sigma of 0.01
 F16-F17 \\sim F17-F18 \\sim F18-F16 \\sim F16A-F17A \\sim F17A-F18A \\sim
F18A-F16A
 with sigma of 0.01
 C221-F16 \\sim C221-F17 \\sim C221-F18 \\sim C221-F16A \\sim C221-F17A \\sim
C221-F18A
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
F1 \\sim F2 \\sim F3 \\sim F4 \\sim F5 \\sim F6 \\sim F7 \\sim F7A \\sim F8
\\sim F8A \\sim F9 \\sim F9A \\sim F10 \\sim F10A \\sim F11 \\sim F11A \\sim
F12 \\sim F12A \\sim F13 \\sim F14 \\sim F15 \\sim F16 \\sim F16A \\sim F17
\\sim F17A \\sim F18 \\sim F18A \\sim F19 \\sim F20 \\sim F21 \\sim F22 \\sim
F23 \\sim F24 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8 \\sim C9 \\sim C10
\\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim C16 \\sim C17 \\sim C18
\\sim C19: within 1.7A with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(F1) \\sim Ueq, Uanis(F2) \\sim Ueq, Uanis(F3) \\sim Ueq, Uanis(F4) \\sim
Ueq, Uanis(F5) \\sim Ueq, Uanis(F6) \\sim Ueq, Uanis(F7) \\sim Ueq, Uanis(F7A)
\\sim Ueq, Uanis(F8) \\sim Ueq, Uanis(F8A) \\sim Ueq, Uanis(F9) \\sim Ueq,
Uanis(F9A) \\sim Ueq, Uanis(F10) \\sim Ueq, Uanis(F10A) \\sim Ueq, Uanis(F11)
\\sim Ueq, Uanis(F11A) \\sim Ueq, Uanis(F12) \\sim Ueq, Uanis(F12A) \\sim Ueq,
Uanis(F13) \\sim Ueq, Uanis(F14) \\sim Ueq, Uanis(F15) \\sim Ueq, Uanis(F16)
\\sim Ueq, Uanis(F16A) \\sim Ueq, Uanis(F17) \\sim Ueq, Uanis(F17A) \\sim Ueq,
Uanis(F18) \\sim Ueq, Uanis(F18A) \\sim Ueq, Uanis(F19) \\sim Ueq, Uanis(F20)
\\sim Ueq, Uanis(F21) \\sim Ueq, Uanis(F22) \\sim Ueq, Uanis(F23) \\sim Ueq,
Uanis(F24) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C6) \\sim
Ueq, Uanis(C7) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C10)
\\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C13) \\sim Ueq,
Uanis(C14) \\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C17)
\\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C19) \\sim Ueq: with sigma of 0.007 and
sigma for terminal atoms of 0.02
4. Others
 Sof(F7A)=Sof(F8A)=Sof(F9A)=1-FVAR(1)
 Sof(F7)=Sof(F8)=Sof(F9)=FVAR(1)
 Sof(F10A)=Sof(F11A)=Sof(F12A)=1-FVAR(2)
 Sof(F10)=Sof(F11)=Sof(F12)=FVAR(2)
 Sof(F16A)=Sof(F17A)=Sof(F18A)=1-FVAR(3)
 Sof(F16)=Sof(F17)=Sof(F18)=FVAR(3)
5.a Ternary CH refined with riding coordinates:
 C4(H4), C5(H5), C8(H8), C9(H9), C12(H12), C13(H13), C16(H16), C17(H17),
 C25(H25), C28(H28), C38(H38), C41(H41)
5.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C7(H7A,H7B), C10(H10A,H10B), C11(H11A,H11B), C14(H14A,H14B),
 C15(H15A,H15B), C18(H18A,H18B), C19(H19A,H19B), C900(H90A,H90B)
5.c Aromatic/amide H refined with riding coordinates:
 C202(H202), C204(H204), C206(H206), C210(H210), C212(H212), C214(H214),
 C218(H218), C220(H220), C222(H222), C226(H226), C228(H228), C230(H230)
5.d Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C29(H29A,H29B,H29C), C30(H30A,H30B,
 H30C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C39(H39A,H39B,H39C), C40(H40A,
 H40B,H40C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C),
 C45(H45A,H45B,H45C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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 0.10849(2) 0.94961(2) 0.65251(2) 0.02097(7) Uani 1 1 d . . . . .
Rh2 Rh 0.38240(2) 0.93337(2) 0.82035(2) 0.02272(7) Uani 1 1 d . . . . .
Cl3 Cl 0.22017(7) 0.95593(4) 0.75670(4) 0.0381(2) Uani 1 1 d . . . . .
N21 N 0.11026(18) 1.06874(10) 0.65169(13) 0.0221(5) Uani 1 1 d . . . . .
N24 N 0.21429(18) 1.03643(10) 0.60634(12) 0.0207(5) Uani 1 1 d . . . . .
N34 N 0.39928(18) 1.04659(10) 0.86310(12) 0.0213(5) Uani 1 1 d . . . . .
N37 N 0.32105(19) 1.00084(10) 0.91579(12) 0.0230(5) Uani 1 1 d . . . . .
C4 C 0.1068(3) 0.86453(12) 0.64675(16) 0.0300(7) Uani 1 1 d . U . . .
H4 H 0.1684 0.8474 0.6723 0.036 Uiso 1 1 calc R . . . .
C5 C 0.0429(3) 0.87915(13) 0.68107(18) 0.0349(8) Uani 1 1 d . U . . .
H5 H 0.0663 0.8710 0.7275 0.042 Uiso 1 1 calc R . . . .
C6 C -0.0666(3) 0.88315(19) 0.6561(3) 0.0575(12) Uani 1 1 d . U . . .
H6A H -0.0929 0.8480 0.6434 0.069 Uiso 1 1 calc R . . . .
H6B H -0.0934 0.8946 0.6913 0.069 Uiso 1 1 calc R . . . .
C7 C -0.1036(3) 0.9177(2) 0.6028(3) 0.0667(14) Uani 1 1 d . U . . .
H7A H -0.1587 0.9379 0.6109 0.080 Uiso 1 1 calc R . . . .
H7B H -0.1308 0.8964 0.5645 0.080 Uiso 1 1 calc R . . . .
C8 C -0.0303(3) 0.95570(15) 0.58818(19) 0.0386(9) Uani 1 1 d . U . . .
H8 H -0.0554 0.9920 0.5805 0.046 Uiso 1 1 calc R . . . .
C9 C 0.0379(3) 0.94225(14) 0.55506(17) 0.0371(8) Uani 1 1 d . U . . .
H9 H 0.0532 0.9711 0.5287 0.045 Uiso 1 1 calc R . . . .
C10 C 0.0544(4) 0.88944(17) 0.5311(2) 0.0608(12) Uani 1 1 d . U . . .
H10A H -0.0048 0.8797 0.4970 0.073 Uiso 1 1 calc R . . . .
H10B H 0.1102 0.8916 0.5118 0.073 Uiso 1 1 calc R . . . .
C11 C 0.0748(4) 0.84845(16) 0.5781(2) 0.0555(11) Uani 1 1 d . U . . .
H11A H 0.1268 0.8260 0.5696 0.067 Uiso 1 1 calc R . . . .
H11B H 0.0147 0.8270 0.5717 0.067 Uiso 1 1 calc R . . . .
C12 C 0.4178(3) 0.87865(16) 0.7519(2) 0.0473(10) Uani 1 1 d . U . . .
H12 H 0.3784 0.8834 0.7068 0.057 Uiso 1 1 calc R . . . .
C13 C 0.3715(4) 0.85181(14) 0.7889(2) 0.0471(10) Uani 1 1 d . U . . .
H13 H 0.3031 0.8409 0.7661 0.056 Uiso 1 1 calc R . . . .
C14 C 0.4181(5) 0.81873(18) 0.8461(3) 0.0700(14) Uani 1 1 d . U . . .
H14A H 0.3661 0.8077 0.8659 0.084 Uiso 1 1 calc R . . . .
H14B H 0.4450 0.7871 0.8313 0.084 Uiso 1 1 calc R . . . .
C15 C 0.4976(3) 0.84408(16) 0.8950(2) 0.0506(10) Uani 1 1 d . U . . .
H15A H 0.5615 0.8330 0.8889 0.061 Uiso 1 1 calc R . . . .
H15B H 0.4947 0.8315 0.9373 0.061 Uiso 1 1 calc R . . . .
C16 C 0.4948(3) 0.90314(14) 0.89535(17) 0.0322(7) Uani 1 1 d . U . . .
H16 H 0.4977 0.9186 0.9378 0.039 Uiso 1 1 calc R . . . .
C17 C 0.5352(3) 0.93456(14) 0.85656(18) 0.0344(8) Uani 1 1 d . U . . .
H17 H 0.5617 0.9683 0.8765 0.041 Uiso 1 1 calc R . . . .
C18 C 0.5849(4) 0.9152(2) 0.8080(2) 0.0577(11) Uani 1 1 d . U . . .
H18A H 0.6003 0.9454 0.7843 0.069 Uiso 1 1 calc R . . . .
H18B H 0.6481 0.8988 0.8307 0.069 Uiso 1 1 calc R . . . .
C19 C 0.5269(4) 0.8775(2) 0.7617(3) 0.0742(14) Uani 1 1 d . U . . .
H19A H 0.5508 0.8422 0.7758 0.089 Uiso 1 1 calc R . . . .
H19B H 0.5406 0.8837 0.7202 0.089 Uiso 1 1 calc R . . . .
C20 C 0.1459(2) 1.02316(11) 0.63656(14) 0.0197(6) Uani 1 1 d . . . . .
C22 C 0.1573(2) 1.11046(12) 0.63166(14) 0.0211(6) Uani 1 1 d . . . . .
C23 C 0.2221(2) 1.09033(12) 0.60307(14) 0.0213(6) Uani 1 1 d . . . . .
C25 C 0.0401(3) 1.06972(13) 0.69121(18) 0.0324(8) Uani 1 1 d . . . . .
H25 H 0.0181 1.0332 0.6940 0.039 Uiso 1 1 calc R . . . .
C26 C 0.0907(4) 1.08677(17) 0.7586(2) 0.0502(11) Uani 1 1 d . . . . .
H26A H 0.1466 1.0639 0.7768 0.075 Uiso 1 1 calc GR . . . .
H26B H 0.0439 1.0850 0.7845 0.075 Uiso 1 1 calc GR . . . .
H26C H 0.1142 1.1225 0.7581 0.075 Uiso 1 1 calc GR . . . .
C27 C -0.0515(3) 1.10103(18) 0.6600(3) 0.0582(13) Uani 1 1 d . . . . .
H27A H -0.0351 1.1380 0.6623 0.087 Uiso 1 1 calc GR . . . .
H27B H -0.1021 1.0947 0.6823 0.087 Uiso 1 1 calc GR . . . .
H27C H -0.0765 1.0906 0.6155 0.087 Uiso 1 1 calc GR . . . .
C28 C 0.2769(2) 0.99597(13) 0.58870(15) 0.0265(7) Uani 1 1 d . . . . .
H28 H 0.2470 0.9619 0.5949 0.032 Uiso 1 1 calc R . . . .
C29 C 0.3796(2) 0.99620(15) 0.63348(18) 0.0367(8) Uani 1 1 d . . . . .
H29A H 0.4122 1.0290 0.6291 0.055 Uiso 1 1 calc GR . . . .
H29B H 0.4175 0.9673 0.6230 0.055 Uiso 1 1 calc GR . . . .
H29C H 0.3755 0.9924 0.6773 0.055 Uiso 1 1 calc GR . . . .
C30 C 0.2759(3) 0.99833(17) 0.51869(18) 0.0430(9) Uani 1 1 d . . . . .
H30A H 0.2078 1.0011 0.4924 0.064 Uiso 1 1 calc GR . . . .
H30B H 0.3059 0.9668 0.5073 0.064 Uiso 1 1 calc GR . . . .
H30C H 0.3133 1.0286 0.5115 0.064 Uiso 1 1 calc GR . . . .
C31 C 0.1359(3) 1.16649(12) 0.64006(17) 0.0294(7) Uani 1 1 d . . . . .
H31A H 0.0698 1.1749 0.6135 0.044 Uiso 1 1 calc GR . . . .
H31B H 0.1846 1.1881 0.6274 0.044 Uiso 1 1 calc GR . . . .
H31C H 0.1392 1.1731 0.6848 0.044 Uiso 1 1 calc GR . . . .
C32 C 0.2913(2) 1.11795(14) 0.57323(16) 0.0303(7) Uani 1 1 d . . . . .
H32A H 0.3582 1.1046 0.5909 0.045 Uiso 1 1 calc GR . . . .
H32B H 0.2900 1.1552 0.5820 0.045 Uiso 1 1 calc GR . . . .
H32C H 0.2711 1.1122 0.5272 0.045 Uiso 1 1 calc GR . . . .
C33 C 0.3694(2) 0.99757(12) 0.87056(14) 0.0205(6) Uani 1 1 d . . . . .
C35 C 0.3681(2) 1.08054(12) 0.90346(16) 0.0255(7) Uani 1 1 d . . . . .
C36 C 0.3190(2) 1.05205(13) 0.93654(15) 0.0259(7) Uani 1 1 d . . . . .
C38 C 0.4419(2) 1.06009(12) 0.81012(15) 0.0252(7) Uani 1 1 d . . . . .
H38 H 0.4553 1.0265 0.7912 0.030 Uiso 1 1 calc R . . . .
C39 C 0.3665(3) 1.08843(14) 0.75802(17) 0.0362(8) Uani 1 1 d . . . . .
H39A H 0.3501 1.1216 0.7744 0.054 Uiso 1 1 calc GR . . . .
H39B H 0.3069 1.0673 0.7440 0.054 Uiso 1 1 calc GR . . . .
H39C H 0.3940 1.0947 0.7220 0.054 Uiso 1 1 calc GR . . . .
C40 C 0.5395(3) 1.08808(15) 0.83115(18) 0.0355(8) Uani 1 1 d . . . . .
H40A H 0.5697 1.0895 0.7957 0.053 Uiso 1 1 calc GR . . . .
H40B H 0.5832 1.0695 0.8669 0.053 Uiso 1 1 calc GR . . . .
H40C H 0.5288 1.1234 0.8445 0.053 Uiso 1 1 calc GR . . . .
C41 C 0.2766(3) 0.95463(13) 0.93657(17) 0.0301(7) Uani 1 1 d . . . . .
H41 H 0.2924 0.9248 0.9118 0.036 Uiso 1 1 calc R . . . .
C42 C 0.1652(3) 0.95811(18) 0.9196(2) 0.0490(10) Uani 1 1 d . . . . .
H42A H 0.1458 0.9848 0.9457 0.074 Uiso 1 1 calc GR . . . .
H42B H 0.1380 0.9246 0.9275 0.074 Uiso 1 1 calc GR . . . .
H42C H 0.1397 0.9672 0.8746 0.074 Uiso 1 1 calc GR . . . .
C43 C 0.3232(3) 0.94234(16) 1.00620(19) 0.0425(9) Uani 1 1 d . . . . .
H43A H 0.3950 0.9415 1.0143 0.064 Uiso 1 1 calc GR . . . .
H43B H 0.2998 0.9085 1.0165 0.064 Uiso 1 1 calc GR . . . .
H43C H 0.3049 0.9691 1.0327 0.064 Uiso 1 1 calc GR . . . .
C44 C 0.3901(3) 1.13714(14) 0.9092(2) 0.0391(9) Uani 1 1 d . . . . .
H44A H 0.3571 1.1528 0.9388 0.059 Uiso 1 1 calc GR . . . .
H44B H 0.3662 1.1535 0.8674 0.059 Uiso 1 1 calc GR . . . .
H44C H 0.4613 1.1423 0.9251 0.059 Uiso 1 1 calc GR . . . .
C45 C 0.2689(3) 1.07044(15) 0.98444(18) 0.0360(8) Uani 1 1 d . . . . .
H45A H 0.1974 1.0676 0.9668 0.054 Uiso 1 1 calc GR . . . .
H45B H 0.2865 1.1067 0.9951 0.054 Uiso 1 1 calc GR . . . .
H45C H 0.2897 1.0491 1.0229 0.054 Uiso 1 1 calc GR . . . .
Cl91 Cl 0.48265(12) 0.78866(8) 0.42158(8) 0.0914(5) Uani 1 1 d . . . . .
Cl92 Cl 0.55568(18) 0.70193(9) 0.50535(9) 0.1225(8) Uani 1 1 d . . . . .
C900 C 0.5765(6) 0.7445(3) 0.4483(4) 0.117(3) Uani 1 1 d . . . . .
H90A H 0.6387 0.7635 0.4667 0.140 Uiso 1 1 calc R . . . .
H90B H 0.5849 0.7242 0.4117 0.140 Uiso 1 1 calc R . . . .
F1 F 0.61471(17) 0.71091(9) 0.29170(12) 0.0507(6) Uani 1 1 d . U . . .
F2 F 0.61958(15) 0.79247(9) 0.30262(11) 0.0455(6) Uani 1 1 d . U . . .
F3 F 0.67800(16) 0.75729(13) 0.23215(12) 0.0686(9) Uani 1 1 d . U . . .
F4 F 0.33089(18) 0.72416(10) 0.00773(10) 0.0492(6) Uani 1 1 d . U . . .
F5 F 0.3390(2) 0.80686(10) 0.00888(11) 0.0581(7) Uani 1 1 d . U . . .
F6 F 0.46849(16) 0.76183(9) 0.01768(10) 0.0405(5) Uani 1 1 d . U . . .
F7 F 0.2777(4) 0.9721(3) 0.3639(3) 0.129(3) Uani 0.811(7) 1 d D U P A 1
F7A F 0.4260(5) 0.9484(9) 0.3372(9) 0.114(6) Uani 0.189(7) 1 d D U P A 2
F8 F 0.4019(4) 0.92416(15) 0.3702(2) 0.105(2) Uani 0.811(7) 1 d D U P A 1
F8A F 0.3068(15) 1.0000(3) 0.3268(8) 0.110(6) Uani 0.189(7) 1 d D U P A 2
F9 F 0.3804(3) 0.98977(16) 0.3132(2) 0.0863(16) Uani 0.811(7) 1 d D U P A 1
F9A F 0.3174(15) 0.9336(7) 0.3842(3) 0.085(5) Uani 0.189(7) 1 d D U P A 2
F10 F 0.0358(6) 0.9781(3) 0.1298(4) 0.093(3) Uani 0.533(9) 1 d D U P B 1
F10A F 0.1268(6) 0.9439(5) 0.0659(3) 0.113(4) Uani 0.467(9) 1 d D U P B 2
F11 F 0.1544(5) 0.9793(3) 0.0930(3) 0.078(2) Uani 0.533(9) 1 d D U P B 1
F11A F 0.0061(4) 0.9220(3) 0.0958(3) 0.067(2) Uani 0.467(9) 1 d D U P B 2
F12 F 0.0570(9) 0.9178(2) 0.0683(3) 0.135(4) Uani 0.533(9) 1 d D U P B 1
F12A F 0.0708(6) 0.9920(2) 0.1267(5) 0.101(4) Uani 0.467(9) 1 d D U P B 2
F13 F -0.13846(15) 0.77231(11) 0.21318(12) 0.0566(7) Uani 1 1 d . U . . .
F14 F -0.16500(17) 0.80327(10) 0.11953(15) 0.0632(7) Uani 1 1 d . U . . .
F15 F -0.21629(15) 0.72717(10) 0.13323(12) 0.0503(6) Uani 1 1 d . U . . .
F16 F 0.1216(3) 0.63146(14) 0.0411(2) 0.0675(14) Uani 0.854(8) 1 d D U P C 1
F16A F -0.0183(11) 0.5970(5) 0.0658(10) 0.069(6) Uani 0.146(8) 1 d D U P C 2
F17 F -0.0279(2) 0.61206(15) 0.0368(2) 0.0644(12) Uani 0.854(8) 1 d D U P C 1
F17A F 0.1381(10) 0.6021(6) 0.0955(9) 0.086(6) Uani 0.146(8) 1 d D U P C 2
F18 F 0.0889(4) 0.58801(12) 0.11455(17) 0.0784(14) Uani 0.854(8) 1 d D U P C 1
F18A F 0.0574(19) 0.6420(5) 0.0132(5) 0.083(5) Uani 0.146(8) 1 d D U P C 2
F19 F 0.2464(2) 0.80553(11) 0.47577(13) 0.0704(9) Uani 1 1 d . U . . .
F20 F 0.1934(2) 0.73234(11) 0.49770(11) 0.0612(7) Uani 1 1 d . U . . .
F21 F 0.10144(17) 0.78071(10) 0.42902(11) 0.0525(6) Uani 1 1 d . U . . .
F22 F 0.4640(2) 0.62934(12) 0.36924(18) 0.0830(10) Uani 1 1 d . U . . .
F23 F 0.3372(2) 0.58944(11) 0.32181(17) 0.0792(9) Uani 1 1 d . U . . .
F24 F 0.3725(3) 0.59845(12) 0.42284(17) 0.0962(13) Uani 1 1 d . U . . .
C201 C 0.3282(2) 0.76648(11) 0.19481(15) 0.0212(6) Uani 1 1 d . . . . .
C202 C 0.4236(2) 0.76335(12) 0.23476(15) 0.0223(6) Uani 1 1 d . . . . .
H202 H 0.4326 0.7639 0.2794 0.027 Uiso 1 1 calc R . . . .
C203 C 0.5058(2) 0.75943(12) 0.21167(15) 0.0216(6) Uani 1 1 d . . . . .
C204 C 0.4959(2) 0.75931(11) 0.14681(16) 0.0230(7) Uani 1 1 d . . . . .
H204 H 0.5518 0.7561 0.1307 0.028 Uiso 1 1 calc R . . . .
C205 C 0.4024(2) 0.76400(11) 0.10625(15) 0.0221(6) Uani 1 1 d . . . . .
C206 C 0.3202(2) 0.76754(11) 0.12978(15) 0.0227(6) Uani 1 1 d . . . . .
H206 H 0.2568 0.7708 0.1007 0.027 Uiso 1 1 calc R . . . .
C207 C 0.6039(2) 0.75505(14) 0.25838(17) 0.0306(8) Uani 1 1 d . . . . .
C208 C 0.3858(3) 0.76429(13) 0.03586(16) 0.0287(7) Uani 1 1 d . . . . .
C209 C 0.2205(2) 0.83694(12) 0.22521(15) 0.0219(6) Uani 1 1 d . . . . .
C210 C 0.2761(2) 0.86702(13) 0.27567(17) 0.0277(7) Uani 1 1 d . . . . .
H210 H 0.3172 0.8499 0.3116 0.033 Uiso 1 1 calc R . . . .
C211 C 0.2733(3) 0.92077(13) 0.27508(18) 0.0337(8) Uani 1 1 d D . . . .
C212 C 0.2141(3) 0.94703(14) 0.2234(2) 0.0407(9) Uani 1 1 d . . . . .
H212 H 0.2112 0.9838 0.2230 0.049 Uiso 1 1 calc R . . . .
C213 C 0.1592(3) 0.91842(13) 0.17213(18) 0.0356(8) Uani 1 1 d D . . . .
C214 C 0.1631(2) 0.86469(13) 0.17369(16) 0.0270(7) Uani 1 1 d . . . . .
H214 H 0.1250 0.8460 0.1381 0.032 Uiso 1 1 calc R . . . .
C215 C 0.3317(3) 0.95099(16) 0.3306(2) 0.0585(13) Uani 1 1 d D . . . .
C216 C 0.0965(3) 0.94569(15) 0.1157(2) 0.0593(13) Uani 1 1 d D . . . .
C217 C 0.1337(2) 0.74601(12) 0.17919(15) 0.0219(6) Uani 1 1 d . . . . .
C218 C 0.0405(2) 0.76294(12) 0.18141(14) 0.0220(6) Uani 1 1 d . . . . .
H218 H 0.0358 0.7925 0.2064 0.026 Uiso 1 1 calc R . . . .
C219 C -0.0450(2) 0.73811(13) 0.14849(15) 0.0249(7) Uani 1 1 d . . . . .
C220 C -0.0424(2) 0.69500(13) 0.11157(16) 0.0291(7) Uani 1 1 d . . . . .
H220 H -0.1012 0.6785 0.0881 0.035 Uiso 1 1 calc R . . . .
C221 C 0.0492(2) 0.67665(13) 0.10993(16) 0.0299(7) Uani 1 1 d D . . . .
C222 C 0.1349(2) 0.70185(12) 0.14279(16) 0.0266(7) Uani 1 1 d . . . . .
H222 H 0.1964 0.6885 0.1403 0.032 Uiso 1 1 calc R . . . .
C223 C -0.1412(2) 0.75973(15) 0.15326(19) 0.0359(8) Uani 1 1 d . . . . .
C224 C 0.0569(3) 0.62841(15) 0.07366(18) 0.0477(11) Uani 1 1 d D . . . .
C225 C 0.2519(2) 0.74611(12) 0.29249(15) 0.0227(6) Uani 1 1 d . . . . .
C226 C 0.2165(2) 0.76565(12) 0.34147(15) 0.0234(6) Uani 1 1 d . . . . .
H226 H 0.1810 0.7974 0.3353 0.028 Uiso 1 1 calc R . . . .
C227 C 0.2316(2) 0.73974(13) 0.39967(16) 0.0271(7) Uani 1 1 d . . . . .
C228 C 0.2821(2) 0.69345(14) 0.41039(18) 0.0327(8) Uani 1 1 d . . . . .
H228 H 0.2935 0.6762 0.4502 0.039 Uiso 1 1 calc R . . . .
C229 C 0.3158(2) 0.67263(14) 0.36177(19) 0.0335(8) Uani 1 1 d . . . . .
C230 C 0.2997(2) 0.69843(13) 0.30423(17) 0.0282(7) Uani 1 1 d . . . . .
H230 H 0.3223 0.6829 0.2713 0.034 Uiso 1 1 calc R . . . .
C231 C 0.1939(3) 0.76450(15) 0.45025(17) 0.0342(8) Uani 1 1 d . . . . .
C232 C 0.3731(3) 0.62280(17) 0.3704(2) 0.0501(11) Uani 1 1 d . . . . .
B200 B 0.2328(2) 0.77404(13) 0.22307(17) 0.0211(7) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 Cl3 2.3988(9) . ?
Rh1 C4 2.198(3) . ?
Rh1 C5 2.205(3) . ?
Rh1 C8 2.085(4) . ?
Rh1 C9 2.101(4) . ?
Rh1 C20 2.025(3) . ?
Rh2 Cl3 2.4067(9) . ?
Rh2 C12 2.210(4) . ?
Rh2 C13 2.206(4) . ?
Rh2 C16 2.099(3) . ?
Rh2 C17 2.086(4) . ?
Rh2 C33 2.022(3) . ?
N21 C20 1.355(4) . ?
N21 C22 1.395(4) . ?
N21 C25 1.479(4) . ?
N24 C20 1.352(4) . ?
N24 C23 1.398(4) . ?
N24 C28 1.484(4) . ?
N34 C33 1.357(4) . ?
N34 C35 1.395(4) . ?
N34 C38 1.482(4) . ?
N37 C33 1.346(4) . ?
N37 C36 1.399(4) . ?
N37 C41 1.475(4) . ?
C4 C5 1.373(5) . ?
C4 C11 1.503(5) . ?
C5 C6 1.496(6) . ?
C6 C7 1.447(6) . ?
C7 C8 1.520(5) . ?
C8 C9 1.395(6) . ?
C9 C10 1.500(6) . ?
C10 C11 1.447(6) . ?
C12 C13 1.359(6) . ?
C12 C19 1.496(7) . ?
C13 C14 1.508(6) . ?
C14 C15 1.477(7) . ?
C15 C16 1.524(5) . ?
C16 C17 1.400(5) . ?
C17 C18 1.506(5) . ?
C18 C19 1.481(7) . ?
C22 C23 1.343(4) . ?
C22 C31 1.498(4) . ?
C23 C32 1.493(4) . ?
C25 C26 1.518(6) . ?
C25 C27 1.521(5) . ?
C28 C29 1.513(5) . ?
C28 C30 1.527(5) . ?
C35 C36 1.346(5) . ?
C35 C44 1.491(5) . ?
C36 C45 1.490(4) . ?
C38 C39 1.519(5) . ?
C38 C40 1.512(5) . ?
C41 C42 1.517(5) . ?
C41 C43 1.519(5) . ?
Cl91 C900 1.725(8) . ?
Cl92 C900 1.744(7) . ?
F1 C207 1.338(4) . ?
F2 C207 1.342(4) . ?
F3 C207 1.322(4) . ?
F4 C208 1.339(4) . ?
F5 C208 1.334(4) . ?
F6 C208 1.331(4) . ?
F7 C215 1.306(5) . ?
F7A C215 1.301(7) . ?
F8 C215 1.321(5) . ?
F8A C215 1.308(7) . ?
F9 C215 1.326(5) . ?
F9A C215 1.320(7) . ?
F10 C216 1.292(5) . ?
F10A C216 1.273(6) . ?
F11 C216 1.374(5) . ?
F11A C216 1.375(5) . ?
F12 C216 1.260(6) . ?
F12A C216 1.290(6) . ?
F13 C223 1.339(4) . ?
F14 C223 1.336(5) . ?
F15 C223 1.330(4) . ?
F16 C224 1.302(4) . ?
F16A C224 1.308(6) . ?
F17 C224 1.318(4) . ?
F17A C224 1.307(6) . ?
F18 C224 1.368(4) . ?
F18A C224 1.369(7) . ?
F19 C231 1.326(4) . ?
F20 C231 1.329(4) . ?
F21 C231 1.329(4) . ?
F22 C232 1.301(5) . ?
F23 C232 1.355(6) . ?
F24 C232 1.308(5) . ?
C201 C202 1.395(4) . ?
C201 C206 1.395(4) . ?
C201 B200 1.637(4) . ?
C202 C203 1.388(4) . ?
C203 C204 1.386(4) . ?
C203 C207 1.486(5) . ?
C204 C205 1.382(5) . ?
C205 C206 1.393(4) . ?
C205 C208 1.492(4) . ?
C209 C210 1.402(5) . ?
C209 C214 1.394(5) . ?
C209 B200 1.634(5) . ?
C210 C211 1.387(5) . ?
C211 C212 1.386(6) . ?
C211 C215 1.489(6) . ?
C212 C213 1.390(6) . ?
C213 C214 1.387(5) . ?
C213 C216 1.486(6) . ?
C217 C218 1.399(4) . ?
C217 C222 1.392(4) . ?
C217 B200 1.635(5) . ?
C218 C219 1.384(4) . ?
C219 C220 1.380(5) . ?
C219 C223 1.496(4) . ?
C220 C221 1.385(5) . ?
C221 C222 1.390(5) . ?
C221 C224 1.495(5) . ?
C225 C226 1.392(4) . ?
C225 C230 1.393(4) . ?
C225 B200 1.634(5) . ?
C226 C227 1.401(4) . ?
C227 C228 1.378(5) . ?
C227 C231 1.493(5) . ?
C228 C229 1.384(5) . ?
C229 C230 1.386(5) . ?
C229 C232 1.503(5) . ?

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
C4 Rh1 Cl3 96.68(9) . . ?
C4 Rh1 C5 36.33(13) . . ?
C5 Rh1 Cl3 90.34(10) . . ?
C8 Rh1 Cl3 153.02(12) . . ?
C8 Rh1 C4 92.47(14) . . ?
C8 Rh1 C5 82.14(14) . . ?
C8 Rh1 C9 38.94(16) . . ?
C9 Rh1 Cl3 167.89(12) . . ?
C9 Rh1 C4 81.78(13) . . ?
C9 Rh1 C5 95.28(14) . . ?
C20 Rh1 Cl3 87.97(9) . . ?
C20 Rh1 C4 157.67(12) . . ?
C20 Rh1 C5 165.95(13) . . ?
C20 Rh1 C8 93.13(13) . . ?
C20 Rh1 C9 89.11(13) . . ?
C12 Rh2 Cl3 96.71(12) . . ?
C13 Rh2 Cl3 94.32(13) . . ?
C13 Rh2 C12 35.86(16) . . ?
C16 Rh2 Cl3 160.24(10) . . ?
C16 Rh2 C12 91.72(15) . . ?
C16 Rh2 C13 82.13(15) . . ?
C17 Rh2 Cl3 159.99(11) . . ?
C17 Rh2 C12 82.34(16) . . ?
C17 Rh2 C13 96.31(16) . . ?
C17 Rh2 C16 39.10(14) . . ?
C33 Rh2 Cl3 84.49(9) . . ?
C33 Rh2 C12 163.87(15) . . ?
C33 Rh2 C13 160.26(15) . . ?
C33 Rh2 C16 92.34(13) . . ?
C33 Rh2 C17 91.04(13) . . ?
Rh1 Cl3 Rh2 144.13(4) . . ?
C20 N21 C22 110.7(2) . . ?
C20 N21 C25 120.6(3) . . ?
C22 N21 C25 128.3(3) . . ?
C20 N24 C23 110.7(2) . . ?
C20 N24 C28 120.1(3) . . ?
C23 N24 C28 128.7(2) . . ?
C33 N34 C35 110.3(3) . . ?
C33 N34 C38 121.2(2) . . ?
C35 N34 C38 127.5(3) . . ?
C33 N37 C36 110.8(3) . . ?
C33 N37 C41 121.2(3) . . ?
C36 N37 C41 128.0(3) . . ?
C5 C4 Rh1 72.1(2) . . ?
C5 C4 C11 123.8(4) . . ?
C11 C4 Rh1 109.2(2) . . ?
C4 C5 Rh1 71.55(19) . . ?
C4 C5 C6 125.9(4) . . ?
C6 C5 Rh1 108.1(2) . . ?
C7 C6 C5 116.7(4) . . ?
C6 C7 C8 116.7(4) . . ?
C7 C8 Rh1 112.2(3) . . ?
C9 C8 Rh1 71.1(2) . . ?
C9 C8 C7 123.6(4) . . ?
C8 C9 Rh1 69.9(2) . . ?
C8 C9 C10 126.9(4) . . ?
C10 C9 Rh1 111.1(3) . . ?
C11 C10 C9 115.9(4) . . ?
C10 C11 C4 117.0(4) . . ?
C13 C12 Rh2 71.9(2) . . ?
C13 C12 C19 123.1(5) . . ?
C19 C12 Rh2 109.1(3) . . ?
C12 C13 Rh2 72.3(2) . . ?
C12 C13 C14 127.5(5) . . ?
C14 C13 Rh2 107.7(3) . . ?
C15 C14 C13 115.1(4) . . ?
C14 C15 C16 115.5(4) . . ?
C15 C16 Rh2 112.5(3) . . ?
C17 C16 Rh2 70.0(2) . . ?
C17 C16 C15 124.1(3) . . ?
C16 C17 Rh2 70.9(2) . . ?
C16 C17 C18 125.3(4) . . ?
C18 C17 Rh2 111.0(3) . . ?
C19 C18 C17 115.0(4) . . ?
C18 C19 C12 116.3(4) . . ?
N21 C20 Rh1 129.8(2) . . ?
N24 C20 Rh1 125.1(2) . . ?
N24 C20 N21 105.1(2) . . ?
N21 C22 C31 125.2(3) . . ?
C23 C22 N21 106.8(3) . . ?
C23 C22 C31 128.0(3) . . ?
N24 C23 C32 124.5(3) . . ?
C22 C23 N24 106.7(2) . . ?
C22 C23 C32 128.8(3) . . ?
N21 C25 C26 111.0(3) . . ?
N21 C25 C27 111.7(3) . . ?
C26 C25 C27 113.6(3) . . ?
N24 C28 C29 111.2(3) . . ?
N24 C28 C30 112.8(3) . . ?
C29 C28 C30 113.3(3) . . ?
N34 C33 Rh2 128.4(2) . . ?
N37 C33 Rh2 126.0(2) . . ?
N37 C33 N34 105.4(3) . . ?
N34 C35 C44 125.0(3) . . ?
C36 C35 N34 107.0(3) . . ?
C36 C35 C44 128.0(3) . . ?
N37 C36 C45 125.7(3) . . ?
C35 C36 N37 106.5(3) . . ?
C35 C36 C45 127.9(3) . . ?
N34 C38 C39 110.4(3) . . ?
N34 C38 C40 113.8(3) . . ?
C40 C38 C39 113.2(3) . . ?
N37 C41 C42 112.1(3) . . ?
N37 C41 C43 111.8(3) . . ?
C42 C41 C43 113.4(3) . . ?
Cl91 C900 Cl92 113.3(4) . . ?
C202 C201 B200 121.6(3) . . ?
C206 C201 C202 116.0(3) . . ?
C206 C201 B200 122.2(3) . . ?
C203 C202 C201 122.5(3) . . ?
C202 C203 C207 118.1(3) . . ?
C204 C203 C202 120.6(3) . . ?
C204 C203 C207 121.3(3) . . ?
C205 C204 C203 118.1(3) . . ?
C204 C205 C206 121.0(3) . . ?
C204 C205 C208 121.2(3) . . ?
C206 C205 C208 117.8(3) . . ?
C205 C206 C201 121.9(3) . . ?
F1 C207 F2 104.3(3) . . ?
F1 C207 C203 112.7(3) . . ?
F2 C207 C203 112.4(3) . . ?
F3 C207 F1 106.6(3) . . ?
F3 C207 F2 106.6(3) . . ?
F3 C207 C203 113.4(3) . . ?
F4 C208 C205 112.3(3) . . ?
F5 C208 F4 106.1(3) . . ?
F5 C208 C205 112.4(3) . . ?
F6 C208 F4 105.7(3) . . ?
F6 C208 F5 106.0(3) . . ?
F6 C208 C205 113.7(3) . . ?
C210 C209 B200 122.1(3) . . ?
C214 C209 C210 115.5(3) . . ?
C214 C209 B200 122.0(3) . . ?
C211 C210 C209 122.5(3) . . ?
C210 C211 C215 120.5(4) . . ?
C212 C211 C210 120.4(3) . . ?
C212 C211 C215 119.1(3) . . ?
C211 C212 C213 118.6(3) . . ?
C212 C213 C216 119.6(3) . . ?
C214 C213 C212 120.1(4) . . ?
C214 C213 C216 120.3(3) . . ?
C213 C214 C209 122.9(3) . . ?
F7 C215 F8 107.5(5) . . ?
F7 C215 F9 105.7(4) . . ?
F7 C215 C211 113.2(4) . . ?
F7A C215 F8A 107.8(6) . . ?
F7A C215 F9A 106.3(6) . . ?
F7A C215 C211 112.8(6) . . ?
F8 C215 F9 103.1(4) . . ?
F8 C215 C211 114.3(3) . . ?
F8A C215 F9A 106.4(6) . . ?
F8A C215 C211 112.0(6) . . ?
F9 C215 C211 112.2(4) . . ?
F9A C215 C211 111.2(5) . . ?
F10 C216 F11 100.0(4) . . ?
F10 C216 C213 113.2(4) . . ?
F10A C216 F11A 102.1(5) . . ?
F10A C216 F12A 111.7(5) . . ?
F10A C216 C213 115.4(4) . . ?
F11 C216 C213 108.7(4) . . ?
F11A C216 C213 110.3(4) . . ?
F12 C216 F10 113.0(6) . . ?
F12 C216 F11 103.6(5) . . ?
F12 C216 C213 116.4(4) . . ?
F12A C216 F11A 100.9(5) . . ?
F12A C216 C213 114.7(5) . . ?
C218 C217 B200 120.3(3) . . ?
C222 C217 C218 115.6(3) . . ?
C222 C217 B200 123.9(3) . . ?
C219 C218 C217 122.2(3) . . ?
C218 C219 C223 118.1(3) . . ?
C220 C219 C218 121.3(3) . . ?
C220 C219 C223 120.6(3) . . ?
C219 C220 C221 117.6(3) . . ?
C220 C221 C222 120.9(3) . . ?
C220 C221 C224 120.0(3) . . ?
C222 C221 C224 119.1(3) . . ?
C221 C222 C217 122.4(3) . . ?
F13 C223 C219 111.8(3) . . ?
F14 C223 F13 105.8(3) . . ?
F14 C223 C219 111.9(3) . . ?
F15 C223 F13 106.5(3) . . ?
F15 C223 F14 106.8(3) . . ?
F15 C223 C219 113.5(3) . . ?
F16 C224 F17 109.9(3) . . ?
F16 C224 F18 104.2(3) . . ?
F16 C224 C221 113.6(3) . . ?
F16A C224 F18A 104.3(6) . . ?
F16A C224 C221 114.4(6) . . ?
F17 C224 F18 103.9(3) . . ?
F17 C224 C221 114.0(3) . . ?
F17A C224 F16A 109.1(6) . . ?
F17A C224 F18A 104.6(6) . . ?
F17A C224 C221 114.8(6) . . ?
F18 C224 C221 110.3(3) . . ?
F18A C224 C221 108.6(5) . . ?
C226 C225 C230 115.8(3) . . ?
C226 C225 B200 123.4(3) . . ?
C230 C225 B200 120.7(3) . . ?
C225 C226 C227 121.8(3) . . ?
C226 C227 C231 118.0(3) . . ?
C228 C227 C226 120.9(3) . . ?
C228 C227 C231 121.1(3) . . ?
C227 C228 C229 118.4(3) . . ?
C228 C229 C230 120.2(3) . . ?
C228 C229 C232 121.3(3) . . ?
C230 C229 C232 118.4(3) . . ?
C229 C230 C225 122.9(3) . . ?
F19 C231 F20 106.9(3) . . ?
F19 C231 F21 106.3(3) . . ?
F19 C231 C227 112.5(3) . . ?
F20 C231 C227 112.8(3) . . ?
F21 C231 F20 104.9(3) . . ?
F21 C231 C227 112.9(3) . . ?
F22 C232 F23 103.2(4) . . ?
F22 C232 F24 108.6(4) . . ?
F22 C232 C229 112.7(3) . . ?
F23 C232 C229 111.7(4) . . ?
F24 C232 F23 107.0(4) . . ?
F24 C232 C229 113.0(4) . . ?
C209 B200 C201 103.5(2) . . ?
C209 B200 C217 112.1(3) . . ?
C209 B200 C225 113.8(3) . . ?
C217 B200 C201 112.7(3) . . ?
C217 B200 C225 104.5(2) . . ?
C225 B200 C201 110.5(2) . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_computing_structure_refinement_long 'ShelXL (Sheldrick, 2008)'
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_0150abc15
_database_code_depnum_ccdc_archive 'CCDC 1448993'
_audit_update_record             
;
2016-01-21 deposited with the CCDC.
2016-05-03 downloaded from the CCDC.
;

#====================================================================
# [calixNHC-{Rh(CO)2}2Cl][BArF4]
#--------------------------------------------------------------------
# Collected and solved by Adrian Chaplin
#--------------------------------------------------------------------  
# Start Validation Reply Form 


_vrf_DIFMX01_0150abc15           
;
PROBLEM: The maximum difference density is > 0.1*ZMAX*2.00
RESPONSE:
Low quality data set: for bond connectivity only.
;

_vrf_RFACG01_0150abc15           
;
PROBLEM: The value of the R factor is > 0.20
RESPONSE:
Low quality data set: for bond connectivity only.
;

_vrf_RFACR01_0150abc15           
;
PROBLEM: The value of the weighted R factor is > 0.45
RESPONSE:
Low quality data set: for bond connectivity only.
;

_vrf_PLAT031_0150abc15           
;
PROBLEM: Refined Extinction Parameter within Range ......      0.200 Sigma 
RESPONSE:
Low quality data set: for bond connectivity only.
;

_vrf_PLAT082_0150abc15           
;
PROBLEM: High R1 Value ..................................       0.27 Report
RESPONSE:
Low quality data set: for bond connectivity only.
;

_vrf_PLAT084_0150abc15           
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.63 Report
RESPONSE:
Low quality data set: for bond connectivity only.
;

_vrf_PLAT094_0150abc15           
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       9.54 Report
RESPONSE:
Low quality data set: for bond connectivity only.
;

_vrf_PLAT097_0150abc15           
;
PROBLEM: Large Reported Max.  (Positive) Residual Density      17.15 eA-3  
RESPONSE:
Low quality data set: for bond connectivity only.
;

_vrf_PLAT301_0150abc15           
; 
PROBLEM: Main Residue  Disorder ............ Percentage =          9 Note  
RESPONSE: 
The structure contains a significant degree of disorder. 
See _publ_section_exptl_refinement.
;
#====================================================================


_audit_creation_date             2015-07-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3151 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            .
_chemical_name_systematic        .
_chemical_formula_moiety         'C52 H56 Cl N4 O8 Rh2, C32 H12 B F24'
_chemical_formula_sum            'C84 H68 B Cl F24 N4 O8 Rh2'
_chemical_formula_weight         1969.50
_chemical_absolute_configuration .
_chemical_melting_point          'not measured'
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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'

_cell_length_a                   19.6345(4)
_cell_length_b                   22.6778(5)
_cell_length_c                   20.0799(4)
_cell_angle_alpha                90
_cell_angle_beta                 109.352(3)
_cell_angle_gamma                90
_cell_volume                     8435.8(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9609
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      73.0490
_cell_measurement_theta_min      3.8850
_shelx_estimated_absorpt_T_max   .
_shelx_estimated_absorpt_T_min   .
_exptl_absorpt_coefficient_mu    0.533
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.51681
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   .
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    .
_exptl_crystal_description       block
_exptl_crystal_F_000             3968
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_exptl_special_details           .
_exptl_transmission_factor_max   .
_exptl_transmission_factor_min   .
_diffrn_reflns_av_R_equivalents  0.0801
_diffrn_reflns_av_unetI/netI     0.0788
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            46355
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.910
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.2833
_diffrn_detector_type            Ruby
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -50.00   33.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.7109   38.0000  -90.0000 83

#__ type_ start__ end____ width___ exp.time_
  2 omega  -50.00   33.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.7109   38.0000  120.0000 83

#__ type_ start__ end____ width___ exp.time_
  3 omega -115.00  -14.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.7109  -57.0000 -180.0000 101

#__ type_ start__ end____ width___ exp.time_
  4 omega   18.00   98.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       41.7109 -125.0000   60.0000 80

#__ type_ start__ end____ width___ exp.time_
  5 omega   38.00  116.00   1.0000  200.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000 -111.0000  -90.0000 78

#__ type_ start__ end____ width___ exp.time_
  6 omega   61.00  178.00   1.0000  200.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000   15.0000   30.0000 117

#__ type_ start__ end____ width___ exp.time_
  7 omega  100.00  178.00   1.0000  200.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  111.0000 -150.0000 78

#__ type_ start__ end____ width___ exp.time_
  8 omega   42.00  143.00   1.0000  200.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  -61.0000  120.0000 101

#__ type_ start__ end____ width___ exp.time_
  9 omega   38.00   91.00   1.0000  200.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  -30.0000 -120.0000 53

#__ type_ start__ end____ width___ exp.time_
 10 omega   38.00  116.00   1.0000  200.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000 -111.0000  120.0000 78

#__ type_ start__ end____ width___ exp.time_
 11 omega   38.00   91.00   1.0000  200.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  -30.0000 -180.0000 53

#__ type_ start__ end____ width___ exp.time_
 12 omega   41.00   98.00   1.0000  200.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  -45.0000  -60.0000 57

#__ type_ start__ end____ width___ exp.time_
 13 omega -115.00  -40.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.7109  -57.0000  -30.0000 75
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction: Xcalibur, Ruby, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0150700000
_diffrn_orient_matrix_UB_12      0.0611709000
_diffrn_orient_matrix_UB_13      0.0353469000
_diffrn_orient_matrix_UB_21      0.0285786000
_diffrn_orient_matrix_UB_22      -0.0295281000
_diffrn_orient_matrix_UB_23      0.0730477000
_diffrn_orient_matrix_UB_31      0.0766510000
_diffrn_orient_matrix_UB_32      -0.0008036000
_diffrn_orient_matrix_UB_33      -0.0049429000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11268
_reflns_number_total             14873
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         17.151
_refine_diff_density_min         -1.798
_refine_diff_density_rms         0.330
_refine_ls_extinction_coef       0.0001(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   2.559
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1224
_refine_ls_number_reflns         14873
_refine_ls_number_restraints     1923
_refine_ls_R_factor_all          0.2973
_refine_ls_R_factor_gt           0.2744
_refine_ls_restrained_S_all      2.454
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.6103
_refine_ls_wR_factor_ref         0.6304
_refine_special_details          .
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O9-C8 \\sim O11-C10 \\sim O5-C4 \\sim O7-C6 \\sim C6A-O7A
 with sigma of 0.005
 Rh1-C4 \\sim Rh1-C6 \\sim Rh2-C8 \\sim Rh2-C10 \\sim Rh1-C6A
 with sigma of 0.005
 Rh1-C12 \\sim Rh2-C18
 with sigma of 0.005
 Rh1-Cl3 \\sim Rh2-Cl3
 with sigma of 0.005
 C208-F4 \\sim C208-F5 \\sim C208-F6 \\sim C208-F4A \\sim C208-F5A \\sim
C208-F6A
 with sigma of 0.01
 F4-F5 \\sim F5-F6 \\sim F6-F4 \\sim F4A-F5A \\sim F5A-F6A \\sim F6A-F4A
 with sigma of 0.01
 C205-F4 \\sim C205-F5 \\sim C205-F6 \\sim C205-F4A \\sim C205-F5A \\sim
C205-F6A
 with sigma of 0.01
 C223-F13 \\sim C223-F14 \\sim C223-F15 \\sim C223-F13A \\sim C223-F14A \\sim
C223-F15A
 with sigma of 0.01
 F13-F14 \\sim F14-F15 \\sim F15-F13 \\sim F13A-F14A \\sim F14A-F15A \\sim
F15A-F13A
 with sigma of 0.01
 C219-F13 \\sim C219-F14 \\sim C219-F15 \\sim C219-F13A \\sim C219-F14A \\sim
C219-F15A
 with sigma of 0.01
 C232-F22 \\sim C232-F23 \\sim C232-F24 \\sim C232-F22A \\sim C232-F23A \\sim
C232-F24A
 with sigma of 0.01
 F22-F23 \\sim F23-F24 \\sim F24-F22 \\sim F22A-F23A \\sim F23A-F24A \\sim
F24A-F22A
 with sigma of 0.01
 C229-F22 \\sim C229-F23 \\sim C229-F24 \\sim C229-F22A \\sim C229-F23A \\sim
C229-F24A
 with sigma of 0.01
 N19-C18 \\sim N22-C18 \\sim N13-C12 \\sim N16-C12
 with sigma of 0.001
3. Restrained planarity
 Rh1, Cl3, O5, O7, C4, C6, C12
 with sigma of 0.007
 Rh2, Cl3, O9, O11, C8, C10, C18
 with sigma of 0.007
 Rh1, Rh2, Cl3, O7, O7A, O11, C6, C6A, C10
 with sigma of 0.007
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 1.7A 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
 Sof(F22A)=Sof(F23A)=Sof(F24A)=1-FVAR(1)
 Sof(F22)=Sof(F23)=Sof(F24)=FVAR(1)
 Fixed Sof: O7(0.5) O7A(0.5) C6(0.5) C6A(0.5) F4(0.5) F4A(0.5) F5(0.5)
 F5A(0.5) F6(0.5) F6A(0.5) F13(0.5) F13A(0.5) F14(0.5) F14A(0.5) F15(0.5)
 F15A(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C30(H30A,H30B), C37(H37A,H37B), C44(H44A,H44B), C51(H51A,H51B), C53(H53A,
 H53B), C54(H54A,H54B), C57(H57A,H57B), C58(H58A,H58B), C61(H61A,H61B),
 C62(H62A,H62B), C65(H65A,H65B), C66(H66A,H66B)
6.b Aromatic/amide H refined with riding coordinates:
 C14(H14), C15(H15), C20(H20), C21(H21), C25(H25), C29(H29), C31(H31),
 C32(H32), C36(H36), C39(H39), C43(H43), C45(H45), C46(H46), C50(H50),
 C202(H202), C204(H204), C206(H206), C210(H210), C212(H212), C214(H214),
 C218(H218), C220(H220), C222(H222), C226(H226), C228(H228), C230(H230)
6.c Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C23(H23A,H23B,H23C), C55(H55A,H55B,H55C), C59(H59A,H59B,
 H59C), C63(H63A,H63B,H63C), C67(H67A,H67B,H67C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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 0.34907(11) 0.08169(9) 0.28545(10) 0.0652(7) Uani 1 1 d D U . . .
Rh2 Rh 0.14157(10) 0.06873(9) 0.20770(10) 0.0629(6) Uani 1 1 d D U . . .
Cl3 Cl 0.24011(17) 0.1347(3) 0.2428(2) 0.0685(15) Uani 1 1 d D U . . .
O5 O 0.3821(15) 0.0980(9) 0.1522(10) 0.120(8) Uani 1 1 d D U . . .
O7 O 0.4870(7) 0.0146(4) 0.3394(5) 0.104(9) Uani 0.5 1 d D U P A 1
O7A O 0.4998(11) 0.038(2) 0.3435(5) 0.096(9) Uani 0.5 1 d D U P B 2
O9 O 0.1143(11) 0.0811(8) 0.3442(9) 0.096(6) Uani 1 1 d D U . . .
O11 O 0.0172(6) -0.0145(5) 0.1633(4) 0.118(7) Uani 1 1 d D U . . .
O52 O 0.2819(6) 0.3469(5) 0.3798(6) 0.039(2) Uani 1 1 d . U . . .
O56 O 0.1345(6) 0.3225(6) 0.2478(6) 0.041(2) Uani 1 1 d . U . . .
O60 O 0.1472(7) 0.3421(6) 0.1002(7) 0.044(2) Uani 1 1 d . U . . .
O64 O 0.3032(6) 0.3373(6) 0.2309(6) 0.040(2) Uani 1 1 d . U . . .
N13 N 0.3056(8) 0.1066(6) 0.4143(8) 0.047(3) Uani 1 1 d D U . . .
N16 N 0.3236(9) 0.0135(5) 0.4004(9) 0.049(3) Uani 1 1 d D U . . .
N19 N 0.1623(8) 0.1011(6) 0.0702(7) 0.047(3) Uani 1 1 d D U . . .
N22 N 0.1761(9) 0.0073(6) 0.0898(9) 0.054(3) Uani 1 1 d D U . . .
C4 C 0.3665(17) 0.0935(9) 0.2006(10) 0.105(9) Uani 1 1 d D U . . .
C6 C 0.4354(8) 0.0397(4) 0.3192(4) 0.104(9) Uani 0.5 1 d D U P A 1
C6A C 0.4412(17) 0.049(3) 0.3211(6) 0.104(9) Uani 0.5 1 d D U P B 2
C8 C 0.1286(12) 0.0793(8) 0.2949(9) 0.082(6) Uani 1 1 d D U . . .
C10 C 0.0638(7) 0.0167(5) 0.1800(4) 0.089(7) Uani 1 1 d D U . . .
C12 C 0.3317(8) 0.0679(4) 0.3790(7) 0.050(3) Uani 1 1 d D U . . .
C14 C 0.2945(12) 0.0781(9) 0.4712(11) 0.053(3) Uani 1 1 d . U . . .
H14 H 0.2833 0.0965 0.5088 0.064 Uiso 1 1 calc R . . . .
C15 C 0.3025(11) 0.0184(9) 0.4634(11) 0.051(3) Uani 1 1 d . U . . .
H15 H 0.2958 -0.0125 0.4924 0.061 Uiso 1 1 calc R . . . .
C17 C 0.3405(15) -0.0435(11) 0.3842(16) 0.070(5) Uani 1 1 d . U . . .
H17A H 0.3243 -0.0486 0.3328 0.105 Uiso 1 1 calc GR . . . .
H17B H 0.3163 -0.0724 0.4049 0.105 Uiso 1 1 calc GR . . . .
H17C H 0.3929 -0.0495 0.4035 0.105 Uiso 1 1 calc GR . . . .
C18 C 0.1563(9) 0.0576(4) 0.1126(7) 0.055(3) Uani 1 1 d D U . . .
C20 C 0.1750(13) 0.0799(11) 0.0086(13) 0.060(4) Uani 1 1 d . U . . .
H20 H 0.1766 0.1028 -0.0305 0.073 Uiso 1 1 calc R . . . .
C21 C 0.1845(13) 0.0183(11) 0.0168(13) 0.064(4) Uani 1 1 d . U . . .
H21 H 0.1938 -0.0094 -0.0146 0.076 Uiso 1 1 calc R . . . .
C23 C 0.2042(19) -0.0535(14) 0.1282(17) 0.083(7) Uani 1 1 d . U . . .
H23A H 0.2570 -0.0530 0.1473 0.125 Uiso 1 1 calc GR . . . .
H23B H 0.1882 -0.0859 0.0942 0.125 Uiso 1 1 calc GR . . . .
H23C H 0.1846 -0.0592 0.1667 0.125 Uiso 1 1 calc GR . . . .
C24 C 0.3008(9) 0.1659(8) 0.4014(9) 0.039(3) Uani 1 1 d . U . . .
C25 C 0.2348(9) 0.1939(8) 0.4002(9) 0.041(3) Uani 1 1 d . U . . .
H25 H 0.1958 0.1715 0.4050 0.050 Uiso 1 1 calc R . . . .
C26 C 0.2299(9) 0.2537(8) 0.3921(9) 0.039(3) Uani 1 1 d . U . . .
C27 C 0.2853(9) 0.2854(8) 0.3836(8) 0.038(3) Uani 1 1 d . U . . .
C28 C 0.3477(8) 0.2584(7) 0.3810(8) 0.032(2) Uani 1 1 d . U . . .
C29 C 0.3543(9) 0.1969(8) 0.3886(8) 0.035(3) Uani 1 1 d . U . . .
H29 H 0.3956 0.1773 0.3850 0.042 Uiso 1 1 calc R . . . .
C30 C 0.1563(9) 0.2831(8) 0.3852(9) 0.040(3) Uani 1 1 d . U . . .
H30A H 0.1453 0.2763 0.4292 0.048 Uiso 1 1 calc R . . . .
H30B H 0.1603 0.3261 0.3794 0.048 Uiso 1 1 calc R . . . .
C31 C -0.0040(11) 0.1949(10) 0.2736(11) 0.053(3) Uani 1 1 d . U . . .
H31 H -0.0381 0.1679 0.2803 0.064 Uiso 1 1 calc R . . . .
C32 C -0.0102(10) 0.2124(9) 0.2051(10) 0.049(3) Uani 1 1 d . U . . .
H32 H -0.0457 0.1948 0.1659 0.058 Uiso 1 1 calc R . . . .
C33 C 0.0354(9) 0.2555(9) 0.1942(9) 0.042(3) Uani 1 1 d . U . . .
C34 C 0.0865(9) 0.2768(8) 0.2567(8) 0.037(3) Uani 1 1 d . U . . .
C35 C 0.0952(9) 0.2596(8) 0.3239(9) 0.040(3) Uani 1 1 d . U . . .
C36 C 0.0495(11) 0.2156(10) 0.3309(11) 0.050(3) Uani 1 1 d . U . . .
H36 H 0.0556 0.1995 0.3762 0.060 Uiso 1 1 calc R . . . .
C37 C 0.0339(9) 0.2721(8) 0.1228(9) 0.041(3) Uani 1 1 d . U . . .
H37A H 0.0348 0.3156 0.1193 0.049 Uiso 1 1 calc R . . . .
H37B H -0.0116 0.2579 0.0878 0.049 Uiso 1 1 calc R . . . .
C38 C 0.1590(9) 0.1624(8) 0.0844(9) 0.041(3) Uani 1 1 d . U . . .
C39 C 0.2181(8) 0.1947(8) 0.0830(8) 0.034(3) Uani 1 1 d . U . . .
H39 H 0.2590 0.1764 0.0765 0.041 Uiso 1 1 calc R . . . .
C40 C 0.2150(9) 0.2551(8) 0.0917(8) 0.036(3) Uani 1 1 d . U . . .
C41 C 0.1551(9) 0.2817(8) 0.0984(8) 0.037(3) Uani 1 1 d . U . . .
C42 C 0.0967(8) 0.2469(7) 0.1053(8) 0.034(3) Uani 1 1 d . U . . .
C43 C 0.0982(9) 0.1853(8) 0.0960(8) 0.038(3) Uani 1 1 d . U . . .
H43 H 0.0596 0.1607 0.0975 0.046 Uiso 1 1 calc R . . . .
C44 C 0.2825(9) 0.2936(8) 0.0959(8) 0.037(3) Uani 1 1 d . U . . .
H44A H 0.2943 0.2890 0.0519 0.045 Uiso 1 1 calc R . . . .
H44B H 0.2715 0.3357 0.1006 0.045 Uiso 1 1 calc R . . . .
C45 C 0.4541(9) 0.2155(8) 0.2128(10) 0.042(3) Uani 1 1 d . U . . .
H45 H 0.4912 0.1908 0.2079 0.051 Uiso 1 1 calc R . . . .
C46 C 0.4556(9) 0.2338(8) 0.2797(9) 0.040(3) Uani 1 1 d . U . . .
H46 H 0.4901 0.2179 0.3209 0.048 Uiso 1 1 calc R . . . .
C47 C 0.4074(9) 0.2743(8) 0.2849(9) 0.036(3) Uani 1 1 d . U . . .
C48 C 0.3519(8) 0.2975(8) 0.2261(8) 0.035(2) Uani 1 1 d . U . . .
C49 C 0.3455(8) 0.2755(7) 0.1574(8) 0.033(2) Uani 1 1 d . U . . .
C50 C 0.3957(9) 0.2345(8) 0.1510(9) 0.038(3) Uani 1 1 d . U . . .
H50 H 0.3917 0.2189 0.1059 0.046 Uiso 1 1 calc R . . . .
C51 C 0.4066(8) 0.2913(7) 0.3606(7) 0.030(3) Uani 1 1 d . U . . .
H51A H 0.4544 0.2821 0.3957 0.036 Uiso 1 1 calc R . . . .
H51B H 0.3987 0.3343 0.3622 0.036 Uiso 1 1 calc R . . . .
C53 C 0.3186(13) 0.3735(10) 0.4478(11) 0.057(4) Uani 1 1 d . U . . .
H53A H 0.3676 0.3566 0.4686 0.069 Uiso 1 1 calc R . . C .
H53B H 0.2914 0.3660 0.4806 0.069 Uiso 1 1 calc R . . C .
C54 C 0.3233(16) 0.4428(12) 0.4352(14) 0.071(5) Uani 1 1 d . U . D 1
H54A H 0.3565 0.4503 0.4082 0.085 Uiso 1 1 calc R . . D 1
H54B H 0.2750 0.4582 0.4075 0.085 Uiso 1 1 calc R . . D 1
C55 C 0.350(2) 0.4728(16) 0.5041(18) 0.093(7) Uani 1 1 d . U . . .
H55A H 0.3127 0.4994 0.5089 0.139 Uiso 1 1 calc GR . . D .
H55B H 0.3934 0.4955 0.5071 0.139 Uiso 1 1 calc GR . . D .
H55C H 0.3618 0.4434 0.5420 0.139 Uiso 1 1 calc GR . . D .
C57 C 0.1009(12) 0.3785(10) 0.2465(12) 0.056(4) Uani 1 1 d . U . . .
H57A H 0.0812 0.3811 0.2858 0.067 Uiso 1 1 calc R . . . .
H57B H 0.0606 0.3833 0.2016 0.067 Uiso 1 1 calc R . . . .
C58 C 0.1564(14) 0.4265(11) 0.2537(14) 0.066(4) Uani 1 1 d . U . . .
H58A H 0.1727 0.4268 0.2120 0.079 Uiso 1 1 calc R . . . .
H58B H 0.1988 0.4201 0.2965 0.079 Uiso 1 1 calc R . . . .
C59 C 0.1178(18) 0.4872(14) 0.2593(17) 0.084(7) Uani 1 1 d . U . . .
H59A H 0.0913 0.5018 0.2119 0.126 Uiso 1 1 calc GR . . . .
H59B H 0.1543 0.5163 0.2843 0.126 Uiso 1 1 calc GR . . . .
H59C H 0.0841 0.4810 0.2854 0.126 Uiso 1 1 calc GR . . . .
C61 C 0.1096(12) 0.3629(10) 0.0286(11) 0.056(4) Uani 1 1 d . U . . .
H61A H 0.0658 0.3390 0.0066 0.067 Uiso 1 1 calc R . . . .
H61B H 0.1414 0.3593 -0.0005 0.067 Uiso 1 1 calc R . . . .
C62 C 0.0895(15) 0.4261(12) 0.0328(15) 0.071(5) Uani 1 1 d . U . . .
H62A H 0.1338 0.4486 0.0578 0.085 Uiso 1 1 calc R . . . .
H62B H 0.0571 0.4285 0.0615 0.085 Uiso 1 1 calc R . . . .
C63 C 0.052(2) 0.4555(18) -0.039(2) 0.103(8) Uani 1 1 d . U . . .
H63A H 0.0088 0.4329 -0.0646 0.155 Uiso 1 1 calc GR . . . .
H63B H 0.0851 0.4566 -0.0659 0.155 Uiso 1 1 calc GR . . . .
H63C H 0.0381 0.4958 -0.0311 0.155 Uiso 1 1 calc GR . . . .
C65 C 0.3313(11) 0.3958(9) 0.2471(11) 0.049(3) Uani 1 1 d . U . . .
H65A H 0.3843 0.3939 0.2708 0.058 Uiso 1 1 calc R . . . .
H65B H 0.3099 0.4146 0.2800 0.058 Uiso 1 1 calc R . . . .
C66 C 0.3142(12) 0.4332(10) 0.1794(12) 0.055(4) Uani 1 1 d . U . . .
H66A H 0.2621 0.4301 0.1521 0.066 Uiso 1 1 calc R . . . .
H66B H 0.3416 0.4176 0.1497 0.066 Uiso 1 1 calc R . . . .
C67 C 0.3347(15) 0.4996(12) 0.1973(14) 0.070(6) Uani 1 1 d . U . . .
H67A H 0.2908 0.5224 0.1918 0.105 Uiso 1 1 calc GR . . . .
H67B H 0.3587 0.5150 0.1652 0.105 Uiso 1 1 calc GR . . . .
H67C H 0.3673 0.5028 0.2461 0.105 Uiso 1 1 calc GR . . . .
F1 F 0.4996(8) 0.8928(8) 0.4588(7) 0.075(4) Uani 1 1 d . U . . .
F2 F 0.5797(6) 0.8618(7) 0.4238(6) 0.065(3) Uani 1 1 d . U . . .
F3 F 0.5197(8) 0.8057(8) 0.4598(7) 0.078(4) Uani 1 1 d . U . . .
F4 F 0.4529(12) 0.9686(7) 0.1893(10) 0.061(6) Uani 0.5 1 d D U P E 1
F4A F 0.4385(13) 0.8842(9) 0.1200(9) 0.068(5) Uani 0.5 1 d D U P E 2
F5 F 0.3656(9) 0.9255(10) 0.1173(9) 0.065(6) Uani 0.5 1 d D U P E 1
F5A F 0.4790(10) 0.9539(8) 0.1898(10) 0.067(6) Uani 0.5 1 d D U P E 2
F6 F 0.4697(12) 0.8919(9) 0.1398(10) 0.070(6) Uani 0.5 1 d D U P E 1
F6A F 0.3685(9) 0.9475(9) 0.1357(10) 0.067(6) Uani 0.5 1 d D U P E 2
F7 F 0.1035(10) 0.8579(8) 0.3781(8) 0.085(4) Uani 1 1 d . U . . .
F8 F 0.1830(7) 0.9176(7) 0.3774(8) 0.072(4) Uani 1 1 d . U . . .
F9 F 0.0751(9) 0.9360(8) 0.3149(9) 0.082(4) Uani 1 1 d . U . . .
F10 F -0.0256(6) 0.8489(7) 0.0810(7) 0.064(3) Uani 1 1 d . U . . .
F11 F 0.0588(7) 0.8574(8) 0.0393(7) 0.077(4) Uani 1 1 d . U . . .
F12 F 0.0227(7) 0.7744(8) 0.0574(6) 0.072(4) Uani 1 1 d . U . . .
F13 F 0.4987(9) 0.6396(11) 0.4064(13) 0.077(6) Uani 0.5 1 d D U P F 1
F13A F 0.4558(12) 0.5748(10) 0.4774(11) 0.074(6) Uani 0.5 1 d D U P F 2
F14 F 0.4436(12) 0.5576(8) 0.3962(13) 0.086(6) Uani 0.5 1 d D U P F 1
F14A F 0.5032(9) 0.6495(10) 0.4462(14) 0.089(6) Uani 0.5 1 d D U P F 2
F15 F 0.4739(11) 0.6038(11) 0.4937(8) 0.071(6) Uani 0.5 1 d D U P F 1
F15A F 0.4598(12) 0.5806(10) 0.3728(11) 0.074(6) Uani 0.5 1 d D U P F 2
F16 F 0.2435(9) 0.6497(9) 0.5225(8) 0.084(4) Uani 1 1 d . U . . .
F17 F 0.1687(10) 0.6239(9) 0.4369(10) 0.092(5) Uani 1 1 d . U . . .
F18 F 0.1755(8) 0.7127(8) 0.4540(8) 0.077(4) Uani 1 1 d . U . . .
F19 F 0.3979(9) 0.7370(8) 0.0456(8) 0.076(4) Uani 1 1 d . U . . .
F20 F 0.4266(10) 0.6510(9) 0.0705(10) 0.089(4) Uani 1 1 d . U . . .
F21 F 0.3400(9) 0.6704(8) -0.0238(7) 0.081(4) Uani 1 1 d . U . . .
F22 F 0.1480(14) 0.5665(11) 0.0244(11) 0.082(6) Uani 0.56(3) 1 d D U P G 1
F22A F 0.1288(15) 0.5812(14) 0.1296(12) 0.082(7) Uani 0.44(3) 1 d D U P G 2
F23 F 0.0920(9) 0.6192(10) 0.0694(16) 0.089(6) Uani 0.56(3) 1 d D U P G 1
F23A F 0.1700(14) 0.5458(9) 0.0583(19) 0.091(7) Uani 0.44(3) 1 d D U P G 2
F24 F 0.1572(13) 0.5554(10) 0.1272(12) 0.084(6) Uani 0.56(3) 1 d D U P G 1
F24A F 0.0992(11) 0.6137(12) 0.0299(15) 0.084(7) Uani 0.44(3) 1 d D U P G 2
C201 C 0.3520(9) 0.8049(8) 0.2656(8) 0.035(3) Uani 1 1 d . U . . .
C202 C 0.4038(8) 0.8096(7) 0.3338(8) 0.033(3) Uani 1 1 d . U . . .
H202 H 0.3974 0.7868 0.3709 0.039 Uiso 1 1 calc R . . . .
C203 C 0.4623(9) 0.8456(8) 0.3482(8) 0.037(3) Uani 1 1 d . U . . .
C204 C 0.4694(9) 0.8824(8) 0.2932(9) 0.039(3) Uani 1 1 d . U . . .
H204 H 0.5096 0.9080 0.3013 0.047 Uiso 1 1 calc R . . . .
C205 C 0.4166(8) 0.8798(7) 0.2283(8) 0.040(3) Uani 1 1 d D U . . .
C206 C 0.3588(9) 0.8415(8) 0.2155(9) 0.039(3) Uani 1 1 d . U . . .
H206 H 0.3229 0.8411 0.1701 0.046 Uiso 1 1 calc R . . . .
C207 C 0.5162(10) 0.8512(10) 0.4239(11) 0.051(3) Uani 1 1 d . U . . .
C208 C 0.4258(5) 0.9161(6) 0.1691(9) 0.056(3) Uani 1 1 d D U . . .
C209 C 0.2127(9) 0.7930(8) 0.2348(8) 0.034(2) Uani 1 1 d . U . . .
C210 C 0.2003(9) 0.8288(8) 0.2872(9) 0.037(3) Uani 1 1 d . U . . .
H210 H 0.2369 0.8311 0.3320 0.044 Uiso 1 1 calc R . . . .
C211 C 0.1347(9) 0.8621(8) 0.2760(9) 0.040(3) Uani 1 1 d . U . . .
C212 C 0.0798(9) 0.8598(9) 0.2076(9) 0.041(3) Uani 1 1 d . U . . .
H212 H 0.0355 0.8803 0.1993 0.050 Uiso 1 1 calc R . . . .
C213 C 0.0915(10) 0.8286(9) 0.1557(9) 0.045(3) Uani 1 1 d . U . . .
C214 C 0.1559(9) 0.7976(8) 0.1684(8) 0.037(3) Uani 1 1 d . U . . .
H214 H 0.1626 0.7777 0.1294 0.045 Uiso 1 1 calc R . . . .
C215 C 0.1254(11) 0.8935(10) 0.3356(11) 0.052(3) Uani 1 1 d . U . . .
C216 C 0.0379(11) 0.8289(10) 0.0843(10) 0.052(3) Uani 1 1 d . U . . .
C217 C 0.2969(8) 0.7113(7) 0.3170(8) 0.033(2) Uani 1 1 d . U . . .
C218 C 0.3596(9) 0.6780(8) 0.3427(9) 0.040(3) Uani 1 1 d . U . . .
H218 H 0.3936 0.6797 0.3184 0.048 Uiso 1 1 calc R . . . .
C219 C 0.3747(10) 0.6435(8) 0.3999(9) 0.050(3) Uani 1 1 d D U . . .
C220 C 0.3309(10) 0.6385(9) 0.4425(10) 0.046(3) Uani 1 1 d . U . . .
H220 H 0.3437 0.6162 0.4849 0.055 Uiso 1 1 calc R . . . .
C221 C 0.2644(10) 0.6709(9) 0.4148(10) 0.047(3) Uani 1 1 d . U . . .
C222 C 0.2484(8) 0.7043(8) 0.3568(9) 0.037(3) Uani 1 1 d . U . . .
H222 H 0.2032 0.7242 0.3412 0.045 Uiso 1 1 calc R . . . .
C223 C 0.4460(13) 0.6124(7) 0.4234(7) 0.068(4) Uani 1 1 d D U . . .
C224 C 0.2137(12) 0.6657(11) 0.4582(12) 0.059(3) Uani 1 1 d . U . . .
C225 C 0.2811(9) 0.7143(8) 0.1826(9) 0.038(3) Uani 1 1 d . U . . .
C226 C 0.3276(10) 0.7160(8) 0.1419(9) 0.041(3) Uani 1 1 d . U . . .
H226 H 0.3677 0.7420 0.1549 0.050 Uiso 1 1 calc R . . . .
C227 C 0.3151(11) 0.6797(9) 0.0830(10) 0.048(3) Uani 1 1 d . U . . .
C228 C 0.2572(12) 0.6420(10) 0.0605(12) 0.057(4) Uani 1 1 d . U . . .
H228 H 0.2471 0.6201 0.0180 0.068 Uiso 1 1 calc R . . . .
C229 C 0.2149(12) 0.6376(9) 0.1023(10) 0.059(3) Uani 1 1 d D U . . .
C230 C 0.2242(11) 0.6718(9) 0.1601(10) 0.046(3) Uani 1 1 d . U . . .
H230 H 0.1922 0.6674 0.1863 0.056 Uiso 1 1 calc R . . . .
C231 C 0.3719(13) 0.6847(11) 0.0436(11) 0.059(4) Uani 1 1 d . U . . .
C232 C 0.1525(12) 0.5942(9) 0.0802(8) 0.077(4) Uani 1 1 d D U . . .
B200 B 0.2857(10) 0.7560(8) 0.2499(9) 0.034(3) Uani 1 1 d . U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 Cl3 2.353(5) . ?
Rh1 C4 1.865(16) . ?
Rh1 C6 1.864(16) . ?
Rh1 C6A 1.864(17) . ?
Rh1 C12 2.041(14) . ?
Rh2 Cl3 2.360(5) . ?
Rh2 C8 1.865(16) . ?
Rh2 C10 1.863(16) . ?
Rh2 C18 2.040(14) . ?
O5 C4 1.12(2) . ?
O7 C6 1.12(2) . ?
O7A C6A 1.12(2) . ?
O9 C8 1.12(2) . ?
O11 C10 1.12(2) . ?
O52 C27 1.40(2) . ?
O52 C53 1.45(2) . ?
O56 C34 1.45(2) . ?
O56 C57 1.43(3) . ?
O60 C41 1.38(2) . ?
O60 C61 1.46(2) . ?
O64 C48 1.34(2) . ?
O64 C65 1.43(2) . ?
N13 C12 1.333(11) . ?
N13 C14 1.39(3) . ?
N13 C24 1.37(2) . ?
N16 C12 1.333(12) . ?
N16 C15 1.46(3) . ?
N16 C17 1.40(3) . ?
N19 C18 1.333(11) . ?
N19 C20 1.42(3) . ?
N19 C38 1.43(2) . ?
N22 C18 1.333(11) . ?
N22 C21 1.55(3) . ?
N22 C23 1.59(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.38(3) . ?
C15 H15 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C20 H20 0.9500 . ?
C20 C21 1.41(4) . ?
C21 H21 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.44(2) . ?
C24 C29 1.36(2) . ?
C25 H25 0.9500 . ?
C25 C26 1.37(3) . ?
C26 C27 1.36(3) . ?
C26 C30 1.55(2) . ?
C27 C28 1.39(2) . ?
C28 C29 1.40(2) . ?
C28 C51 1.54(2) . ?
C29 H29 0.9500 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C35 1.50(2) . ?
C31 H31 0.9500 . ?
C31 C32 1.40(3) . ?
C31 C36 1.36(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.39(3) . ?
C33 C34 1.41(2) . ?
C33 C37 1.47(3) . ?
C34 C35 1.36(2) . ?
C35 C36 1.38(3) . ?
C36 H36 0.9500 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C42 1.50(2) . ?
C38 C39 1.38(3) . ?
C38 C43 1.39(2) . ?
C39 H39 0.9500 . ?
C39 C40 1.38(2) . ?
C40 C41 1.37(2) . ?
C40 C44 1.57(2) . ?
C41 C42 1.44(2) . ?
C42 C43 1.41(2) . ?
C43 H43 0.9500 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C49 1.49(2) . ?
C45 H45 0.9500 . ?
C45 C46 1.40(3) . ?
C45 C50 1.45(3) . ?
C46 H46 0.9500 . ?
C46 C47 1.35(3) . ?
C47 C48 1.42(2) . ?
C47 C51 1.57(2) . ?
C48 C49 1.43(2) . ?
C49 C50 1.39(2) . ?
C50 H50 0.9500 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.60(3) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C55 1.47(4) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C58 1.51(3) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C58 C59 1.59(4) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 C62 1.50(3) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C62 C63 1.53(4) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65 C66 1.54(3) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C66 C67 1.57(3) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
F1 C207 1.28(3) . ?
F2 C207 1.27(2) . ?
F3 C207 1.25(3) . ?
F4 C208 1.312(14) . ?
F4A C208 1.311(14) . ?
F5 C208 1.308(14) . ?
F5A C208 1.308(14) . ?
F6 C208 1.313(14) . ?
F6A C208 1.313(14) . ?
F7 C215 1.35(3) . ?
F8 C215 1.28(3) . ?
F9 C215 1.34(3) . ?
F10 C216 1.31(3) . ?
F11 C216 1.28(2) . ?
F12 C216 1.34(3) . ?
F13 C223 1.342(17) . ?
F13A C223 1.342(17) . ?
F14 C223 1.354(17) . ?
F14A C223 1.356(17) . ?
F15 C223 1.348(17) . ?
F15A C223 1.346(17) . ?
F16 C224 1.28(3) . ?
F17 C224 1.27(3) . ?
F18 C224 1.29(3) . ?
F19 C231 1.29(3) . ?
F20 C231 1.28(3) . ?
F21 C231 1.33(3) . ?
F22 C232 1.261(17) . ?
F22A C232 1.262(17) . ?
F23 C232 1.269(17) . ?
F23A C232 1.270(17) . ?
F24 C232 1.271(17) . ?
F24A C232 1.268(17) . ?
C201 C202 1.41(2) . ?
C201 C206 1.34(2) . ?
C201 B200 1.66(2) . ?
C202 H202 0.9500 . ?
C202 C203 1.36(2) . ?
C203 C204 1.43(2) . ?
C203 C207 1.54(2) . ?
C204 H204 0.9500 . ?
C204 C205 1.37(2) . ?
C205 C206 1.38(2) . ?
C205 C208 1.51(3) . ?
C206 H206 0.9500 . ?
C209 C210 1.41(2) . ?
C209 C214 1.43(2) . ?
C209 B200 1.60(2) . ?
C210 H210 0.9500 . ?
C210 C211 1.44(2) . ?
C211 C212 1.44(2) . ?
C211 C215 1.46(3) . ?
C212 H212 0.9500 . ?
C212 C213 1.34(3) . ?
C213 C214 1.40(3) . ?
C213 C216 1.47(3) . ?
C214 H214 0.9500 . ?
C217 C218 1.39(2) . ?
C217 C222 1.44(2) . ?
C217 B200 1.64(2) . ?
C218 H218 0.9500 . ?
C218 C219 1.34(2) . ?
C219 C220 1.40(2) . ?
C219 C223 1.50(3) . ?
C220 H220 0.9500 . ?
C220 C221 1.44(3) . ?
C221 C222 1.34(3) . ?
C221 C224 1.53(3) . ?
C222 H222 0.9500 . ?
C225 C226 1.41(2) . ?
C225 C230 1.43(3) . ?
C225 B200 1.63(2) . ?
C226 H226 0.9500 . ?
C226 C227 1.40(3) . ?
C227 C228 1.37(3) . ?
C227 C231 1.57(3) . ?
C228 H228 0.9500 . ?
C228 C229 1.37(3) . ?
C229 C230 1.36(3) . ?
C229 C232 1.52(3) . ?
C230 H230 0.9500 . ?

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
C4 Rh1 Cl3 90.9(11) . . ?
C4 Rh1 C12 178.9(12) . . ?
C6 Rh1 Cl3 180.0(4) . . ?
C6 Rh1 C4 89.1(11) . . ?
C6 Rh1 C12 89.8(4) . . ?
C6A Rh1 Cl3 173(2) . . ?
C6A Rh1 C4 87.7(12) . . ?
C6A Rh1 C12 91.3(6) . . ?
C12 Rh1 Cl3 90.2(4) . . ?
C8 Rh2 Cl3 89.5(8) . . ?
C8 Rh2 C18 179.6(10) . . ?
C10 Rh2 Cl3 180.0(4) . . ?
C10 Rh2 C8 90.5(8) . . ?
C10 Rh2 C18 89.9(5) . . ?
C18 Rh2 Cl3 90.1(5) . . ?
Rh1 Cl3 Rh2 110.0(3) . . ?
C27 O52 C53 111.4(14) . . ?
C57 O56 C34 108.8(13) . . ?
C41 O60 C61 108.6(14) . . ?
C48 O64 C65 114.2(13) . . ?
C12 N13 C14 108.8(14) . . ?
C12 N13 C24 124.2(14) . . ?
C24 N13 C14 126.4(15) . . ?
C12 N16 C15 107.8(13) . . ?
C12 N16 C17 135.8(18) . . ?
C17 N16 C15 115.5(16) . . ?
C18 N19 C20 112.5(15) . . ?
C18 N19 C38 125.2(14) . . ?
C20 N19 C38 122.3(15) . . ?
C18 N22 C21 108.7(15) . . ?
C18 N22 C23 132.1(18) . . ?
C21 N22 C23 118.1(17) . . ?
O5 C4 Rh1 174(4) . . ?
O7 C6 Rh1 180.0(4) . . ?
O7A C6A Rh1 169(7) . . ?
O9 C8 Rh2 172(3) . . ?
O11 C10 Rh2 180.0(4) . . ?
N13 C12 Rh1 126.8(10) . . ?
N13 C12 N16 109.3(14) . . ?
N16 C12 Rh1 120.8(10) . . ?
N13 C14 H14 126.0 . . ?
C15 C14 N13 108.0(18) . . ?
C15 C14 H14 126.0 . . ?
N16 C15 H15 127.8 . . ?
C14 C15 N16 104.5(17) . . ?
C14 C15 H15 127.8 . . ?
N16 C17 H17A 109.5 . . ?
N16 C17 H17B 109.5 . . ?
N16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N19 C18 Rh2 125.1(9) . . ?
N22 C18 Rh2 125.1(10) . . ?
N22 C18 N19 108.5(14) . . ?
N19 C20 H20 126.7 . . ?
C21 C20 N19 107(2) . . ?
C21 C20 H20 126.7 . . ?
N22 C21 H21 128.7 . . ?
C20 C21 N22 102.7(19) . . ?
C20 C21 H21 128.7 . . ?
N22 C23 H23A 109.5 . . ?
N22 C23 H23B 109.5 . . ?
N22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N13 C24 C25 116.4(16) . . ?
C29 C24 N13 122.4(16) . . ?
C29 C24 C25 121.3(17) . . ?
C24 C25 H25 121.0 . . ?
C26 C25 C24 118.0(17) . . ?
C26 C25 H25 121.0 . . ?
C25 C26 C30 117.6(16) . . ?
C27 C26 C25 120.8(16) . . ?
C27 C26 C30 121.3(16) . . ?
C26 C27 O52 120.6(15) . . ?
C26 C27 C28 121.6(16) . . ?
C28 C27 O52 117.7(15) . . ?
C27 C28 C29 119.0(15) . . ?
C27 C28 C51 123.2(15) . . ?
C29 C28 C51 117.3(14) . . ?
C24 C29 C28 119.1(15) . . ?
C24 C29 H29 120.5 . . ?
C28 C29 H29 120.5 . . ?
C26 C30 H30A 109.0 . . ?
C26 C30 H30B 109.0 . . ?
H30A C30 H30B 107.8 . . ?
C35 C30 C26 112.8(14) . . ?
C35 C30 H30A 109.0 . . ?
C35 C30 H30B 109.0 . . ?
C32 C31 H31 119.1 . . ?
C36 C31 H31 119.1 . . ?
C36 C31 C32 122(2) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 C31 120.2(18) . . ?
C33 C32 H32 119.9 . . ?
C32 C33 C34 114.1(17) . . ?
C32 C33 C37 121.8(16) . . ?
C34 C33 C37 123.8(17) . . ?
C33 C34 O56 115.9(15) . . ?
C35 C34 O56 117.0(15) . . ?
C35 C34 C33 127.1(17) . . ?
C34 C35 C30 121.0(16) . . ?
C34 C35 C36 115.9(17) . . ?
C36 C35 C30 122.8(17) . . ?
C31 C36 C35 121(2) . . ?
C31 C36 H36 119.7 . . ?
C35 C36 H36 119.7 . . ?
C33 C37 H37A 109.2 . . ?
C33 C37 H37B 109.2 . . ?
C33 C37 C42 112.2(14) . . ?
H37A C37 H37B 107.9 . . ?
C42 C37 H37A 109.2 . . ?
C42 C37 H37B 109.2 . . ?
C39 C38 N19 114.8(15) . . ?
C39 C38 C43 125.5(17) . . ?
C43 C38 N19 119.7(17) . . ?
C38 C39 H39 121.6 . . ?
C38 C39 C40 116.7(15) . . ?
C40 C39 H39 121.6 . . ?
C39 C40 C44 119.2(15) . . ?
C41 C40 C39 121.6(16) . . ?
C41 C40 C44 119.2(15) . . ?
O60 C41 C42 116.3(14) . . ?
C40 C41 O60 123.3(16) . . ?
C40 C41 C42 120.4(16) . . ?
C41 C42 C37 123.8(15) . . ?
C43 C42 C37 117.6(15) . . ?
C43 C42 C41 118.7(15) . . ?
C38 C43 C42 116.6(17) . . ?
C38 C43 H43 121.7 . . ?
C42 C43 H43 121.7 . . ?
C40 C44 H44A 109.6 . . ?
C40 C44 H44B 109.6 . . ?
H44A C44 H44B 108.1 . . ?
C49 C44 C40 110.4(13) . . ?
C49 C44 H44A 109.6 . . ?
C49 C44 H44B 109.6 . . ?
C46 C45 H45 120.2 . . ?
C46 C45 C50 119.7(16) . . ?
C50 C45 H45 120.2 . . ?
C45 C46 H46 120.5 . . ?
C47 C46 C45 119.1(16) . . ?
C47 C46 H46 120.5 . . ?
C46 C47 C48 123.7(16) . . ?
C46 C47 C51 118.3(15) . . ?
C48 C47 C51 117.6(14) . . ?
O64 C48 C47 124.0(14) . . ?
O64 C48 C49 117.8(14) . . ?
C47 C48 C49 118.1(15) . . ?
C48 C49 C44 119.1(14) . . ?
C50 C49 C44 121.9(14) . . ?
C50 C49 C48 118.9(15) . . ?
C45 C50 H50 119.9 . . ?
C49 C50 C45 120.2(15) . . ?
C49 C50 H50 119.9 . . ?
C28 C51 C47 112.7(12) . . ?
C28 C51 H51A 109.0 . . ?
C28 C51 H51B 109.0 . . ?
C47 C51 H51A 109.0 . . ?
C47 C51 H51B 109.0 . . ?
H51A C51 H51B 107.8 . . ?
O52 C53 H53A 110.3 . . ?
O52 C53 H53B 110.3 . . ?
O52 C53 C54 107.2(18) . . ?
H53A C53 H53B 108.5 . . ?
C54 C53 H53A 110.3 . . ?
C54 C53 H53B 110.3 . . ?
C53 C54 H54A 109.9 . . ?
C53 C54 H54B 109.9 . . ?
H54A C54 H54B 108.3 . . ?
C55 C54 C53 109(2) . . ?
C55 C54 H54A 109.9 . . ?
C55 C54 H54B 109.9 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
O56 C57 H57A 109.9 . . ?
O56 C57 H57B 109.9 . . ?
O56 C57 C58 109.0(18) . . ?
H57A C57 H57B 108.3 . . ?
C58 C57 H57A 109.9 . . ?
C58 C57 H57B 109.9 . . ?
C57 C58 H58A 110.4 . . ?
C57 C58 H58B 110.4 . . ?
C57 C58 C59 107(2) . . ?
H58A C58 H58B 108.6 . . ?
C59 C58 H58A 110.4 . . ?
C59 C58 H58B 110.4 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
O60 C61 H61A 110.1 . . ?
O60 C61 H61B 110.1 . . ?
O60 C61 C62 108.0(19) . . ?
H61A C61 H61B 108.4 . . ?
C62 C61 H61A 110.1 . . ?
C62 C61 H61B 110.1 . . ?
C61 C62 H62A 108.6 . . ?
C61 C62 H62B 108.6 . . ?
C61 C62 C63 115(3) . . ?
H62A C62 H62B 107.6 . . ?
C63 C62 H62A 108.6 . . ?
C63 C62 H62B 108.6 . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
O64 C65 H65A 109.5 . . ?
O64 C65 H65B 109.5 . . ?
O64 C65 C66 110.7(16) . . ?
H65A C65 H65B 108.1 . . ?
C66 C65 H65A 109.5 . . ?
C66 C65 H65B 109.5 . . ?
C65 C66 H66A 109.4 . . ?
C65 C66 H66B 109.4 . . ?
C65 C66 C67 111.1(18) . . ?
H66A C66 H66B 108.0 . . ?
C67 C66 H66A 109.4 . . ?
C67 C66 H66B 109.4 . . ?
C66 C67 H67A 109.5 . . ?
C66 C67 H67B 109.5 . . ?
C66 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C202 C201 B200 120.1(13) . . ?
C206 C201 C202 117.4(15) . . ?
C206 C201 B200 122.4(15) . . ?
C201 C202 H202 118.7 . . ?
C203 C202 C201 122.6(14) . . ?
C203 C202 H202 118.7 . . ?
C202 C203 C204 118.5(15) . . ?
C202 C203 C207 121.0(16) . . ?
C204 C203 C207 120.2(16) . . ?
C203 C204 H204 120.9 . . ?
C205 C204 C203 118.3(15) . . ?
C205 C204 H204 120.9 . . ?
C204 C205 C206 121.2(16) . . ?
C204 C205 C208 118.4(12) . . ?
C206 C205 C208 120.2(12) . . ?
C201 C206 C205 121.8(16) . . ?
C201 C206 H206 119.1 . . ?
C205 C206 H206 119.1 . . ?
F1 C207 C203 112.6(17) . . ?
F2 C207 F1 106.9(18) . . ?
F2 C207 C203 111.6(16) . . ?
F3 C207 F1 105.6(19) . . ?
F3 C207 F2 106.8(19) . . ?
F3 C207 C203 112.9(18) . . ?
F4 C208 F6 105.1(12) . . ?
F4 C208 C205 113.2(11) . . ?
F4A C208 F6A 105.1(12) . . ?
F4A C208 C205 113.1(11) . . ?
F5 C208 F4 105.4(12) . . ?
F5 C208 F6 105.5(12) . . ?
F5 C208 C205 113.7(11) . . ?
F5A C208 F4A 105.7(12) . . ?
F5A C208 F6A 105.5(12) . . ?
F5A C208 C205 113.5(11) . . ?
F6 C208 C205 113.1(11) . . ?
F6A C208 C205 113.1(11) . . ?
C210 C209 C214 112.3(16) . . ?
C210 C209 B200 121.6(14) . . ?
C214 C209 B200 126.0(14) . . ?
C209 C210 H210 118.3 . . ?
C209 C210 C211 123.3(16) . . ?
C211 C210 H210 118.3 . . ?
C210 C211 C215 118.4(16) . . ?
C212 C211 C210 118.6(15) . . ?
C212 C211 C215 122.9(17) . . ?
C211 C212 H212 120.2 . . ?
C213 C212 C211 119.6(17) . . ?
C213 C212 H212 120.2 . . ?
C212 C213 C214 120.1(17) . . ?
C212 C213 C216 120.3(19) . . ?
C214 C213 C216 119.5(18) . . ?
C209 C214 H214 117.1 . . ?
C213 C214 C209 125.9(16) . . ?
C213 C214 H214 117.1 . . ?
F7 C215 C211 112.4(18) . . ?
F8 C215 F7 103.7(18) . . ?
F8 C215 F9 107.2(19) . . ?
F8 C215 C211 115.0(17) . . ?
F9 C215 F7 105.6(18) . . ?
F9 C215 C211 112.1(18) . . ?
F10 C216 F12 102.5(17) . . ?
F10 C216 C213 114.4(18) . . ?
F11 C216 F10 108.2(18) . . ?
F11 C216 F12 105.0(18) . . ?
F11 C216 C213 113.3(17) . . ?
F12 C216 C213 112.4(18) . . ?
C218 C217 C222 113.6(14) . . ?
C218 C217 B200 120.2(13) . . ?
C222 C217 B200 126.1(14) . . ?
C217 C218 H218 118.2 . . ?
C219 C218 C217 123.6(16) . . ?
C219 C218 H218 118.2 . . ?
C218 C219 C220 124.3(19) . . ?
C218 C219 C223 117.6(13) . . ?
C220 C219 C223 117.9(14) . . ?
C219 C220 H220 123.7 . . ?
C219 C220 C221 112.6(17) . . ?
C221 C220 H220 123.7 . . ?
C220 C221 C224 114.8(17) . . ?
C222 C221 C220 123.1(16) . . ?
C222 C221 C224 122.1(18) . . ?
C217 C222 H222 118.7 . . ?
C221 C222 C217 122.5(16) . . ?
C221 C222 H222 118.7 . . ?
F13 C223 F14 104.2(14) . . ?
F13 C223 F15 104.6(14) . . ?
F13 C223 C219 115.1(13) . . ?
F13A C223 F14A 103.9(14) . . ?
F13A C223 F15A 105.0(15) . . ?
F13A C223 C219 115.0(13) . . ?
F14 C223 C219 113.7(13) . . ?
F14A C223 C219 113.5(13) . . ?
F15 C223 F14 103.7(14) . . ?
F15 C223 C219 114.3(13) . . ?
F15A C223 F14A 103.6(14) . . ?
F15A C223 C219 114.6(13) . . ?
F16 C224 F18 111(2) . . ?
F16 C224 C221 115.4(19) . . ?
F17 C224 F16 99.4(19) . . ?
F17 C224 F18 106(2) . . ?
F17 C224 C221 112(2) . . ?
F18 C224 C221 111.9(17) . . ?
C226 C225 C230 114.9(16) . . ?
C226 C225 B200 126.6(15) . . ?
C230 C225 B200 118.5(15) . . ?
C225 C226 H226 119.7 . . ?
C227 C226 C225 120.7(18) . . ?
C227 C226 H226 119.7 . . ?
C226 C227 C231 115.5(18) . . ?
C228 C227 C226 122.6(19) . . ?
C228 C227 C231 121.9(18) . . ?
C227 C228 H228 121.6 . . ?
C229 C228 C227 117(2) . . ?
C229 C228 H228 121.6 . . ?
C228 C229 C232 117.6(16) . . ?
C230 C229 C228 123(2) . . ?
C230 C229 C232 119.3(15) . . ?
C225 C230 H230 119.1 . . ?
C229 C230 C225 121.7(18) . . ?
C229 C230 H230 119.1 . . ?
F19 C231 F21 108(2) . . ?
F19 C231 C227 113.0(18) . . ?
F20 C231 F19 106(2) . . ?
F20 C231 F21 109.2(19) . . ?
F20 C231 C227 112(2) . . ?
F21 C231 C227 108.7(19) . . ?
F22 C232 F23 106.5(16) . . ?
F22 C232 F24 106.4(16) . . ?
F22 C232 C229 113.4(14) . . ?
F22A C232 F23A 106.4(16) . . ?
F22A C232 F24A 106.5(16) . . ?
F22A C232 C229 113.1(14) . . ?
F23 C232 F24 105.6(15) . . ?
F23 C232 C229 112.2(14) . . ?
F23A C232 C229 112.2(14) . . ?
F24 C232 C229 112.2(14) . . ?
F24A C232 F23A 105.8(15) . . ?
F24A C232 C229 112.3(14) . . ?
C209 B200 C201 106.4(14) . . ?
C209 B200 C217 110.4(12) . . ?
C209 B200 C225 110.3(13) . . ?
C217 B200 C201 111.9(13) . . ?
C225 B200 C201 111.7(13) . . ?
C225 B200 C217 106.1(14) . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_0105abc14
_database_code_depnum_ccdc_archive 'CCDC 1448994'
_audit_update_record             
;
2016-01-21 deposited with the CCDC.
2016-05-03 downloaded from the CCDC.
;

#====================================================================
# [{Rh(IiPr2Me2)(CO)2}2Cl][BArF4]
#--------------------------------------------------------------------
# Collected and solved by Adrian Chaplin
#--------------------------------------------------------------------  
# Start Validation Reply Form 

_vrf_PLAT301_0105abc14           
; 
PROBLEM: Main Residue  Disorder ............ Percentage =         18 Note  
RESPONSE: 
The structure contains a significant degree of disorder. 
See _publ_section_exptl_refinement.
;

_vrf_PLAT605_0105abc14           
; 
PROBLEM: Structure Contains Solvent Accessible VOIDS of .        222 A**3   
RESPONSE: 
Problematic solvent disorder in the solution was treated using the SQUEEZE 
algorithm.  See _platon_squeeze for details. 
;
#====================================================================


_audit_creation_date             2015-07-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3151 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            .
_chemical_name_systematic        .
_chemical_formula_moiety         'C26 H40 Cl N4 O4 Rh2, C32 H12 B F24'
_chemical_formula_sum            'C58 H52 B Cl F24 N4 O4 Rh2'
_chemical_formula_weight         1577.11
_chemical_absolute_configuration .
_chemical_melting_point          'not measured'
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.2319(3)
_cell_length_b                   13.2693(3)
_cell_length_c                   21.7143(4)
_cell_angle_alpha                100.9872(15)
_cell_angle_beta                 94.9257(17)
_cell_angle_gamma                91.7507(18)
_cell_volume                     3443.08(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    28513
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.3530
_cell_measurement_theta_min      3.3440
_shelx_estimated_absorpt_T_max   .
_shelx_estimated_absorpt_T_min   .
_exptl_absorpt_coefficient_mu    0.628
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92163
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   .
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    .
_exptl_crystal_description       prism
_exptl_crystal_F_000             1576
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_special_details           .
_exptl_transmission_factor_max   .
_exptl_transmission_factor_min   .
_diffrn_reflns_av_R_equivalents  0.0764
_diffrn_reflns_av_unetI/netI     0.0719
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            133482
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        26.372
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         3.310
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.2833
_diffrn_detector_type            Ruby
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   32.00  112.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       23.1653 -178.0000  150.0000 80

#__ type_ start__ end____ width___ exp.time_
  2 omega   35.00  113.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       23.1653  178.0000 -180.0000 78

#__ type_ start__ end____ width___ exp.time_
  3 omega   35.00  113.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       23.1653  178.0000  -90.0000 78

#__ type_ start__ end____ width___ exp.time_
  4 omega  -10.00  102.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       23.1653   77.0000 -120.0000 112

#__ type_ start__ end____ width___ exp.time_
  5 omega -103.00    9.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      -24.2590  -77.0000  -30.0000 112

#__ type_ start__ end____ width___ exp.time_
  6 omega  -54.00   50.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      -24.2590   57.0000  -60.0000 104

#__ type_ start__ end____ width___ exp.time_
  7 omega -113.00  -53.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      -24.2590  178.0000 -180.0000 60

#__ type_ start__ end____ width___ exp.time_
  8 omega  -58.00   54.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      -24.2590   77.0000 -180.0000 112

#__ type_ start__ end____ width___ exp.time_
  9 omega  -25.00    0.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       23.1653  -99.0000  150.0000 25

#__ type_ start__ end____ width___ exp.time_
 10 omega   -6.00   97.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       23.1653   57.0000   90.0000 103

#__ type_ start__ end____ width___ exp.time_
 11 omega  -93.00  -30.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      -24.2590  144.0000  -74.0000 63

#__ type_ start__ end____ width___ exp.time_
 12 omega  -51.00   52.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      -24.2590   38.0000   30.0000 103

#__ type_ start__ end____ width___ exp.time_
 13 omega  -98.00    5.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      -24.2590  -57.0000   90.0000 103
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction: Xcalibur, Ruby, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0301714000
_diffrn_orient_matrix_UB_12      -0.0448355000
_diffrn_orient_matrix_UB_13      -0.0073933000
_diffrn_orient_matrix_UB_21      -0.0091317000
_diffrn_orient_matrix_UB_22      0.0014243000
_diffrn_orient_matrix_UB_23      -0.0325186000
_diffrn_orient_matrix_UB_31      0.0490066000
_diffrn_orient_matrix_UB_32      0.0309781000
_diffrn_orient_matrix_UB_33      0.0022056000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11271
_reflns_number_total             14061
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.735
_refine_diff_density_min         -0.523
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1001
_refine_ls_number_reflns         14061
_refine_ls_number_restraints     760
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_gt           0.0429
_refine_ls_restrained_S_all      1.209
_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)+(0.0530P)²+2.6446P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1070
_refine_ls_wR_factor_ref         0.1152
_refine_special_details          .
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N16-C21 \\sim N16-C121 \\sim N29-C34 \\sim N29-C134 \\sim N16-C22 \\sim N29-C35
 with sigma of 0.005
 N29-C35 \\sim N29-C134 \\sim N29-C34
 with sigma of 0.005
 C35-C134 \\sim C35-C34 \\sim C22-C21 \\sim C22-C121
 with sigma of 0.005
 C134-C33 \\sim C34-C33 \\sim C35-C33 \\sim C21-C20 \\sim C121-C20 \\sim C22-C20
 with sigma of 0.005
 N29-C33 \\sim N16-C20
 with sigma of 0.005
 C207-F1 \\sim C207-F2 \\sim C207-F3 \\sim C207-F1A \\sim C207-F2A \\sim
C207-F3A
 with sigma of 0.01
 F1-F2 \\sim F2-F3 \\sim F3-F1 \\sim F1A-F2A \\sim F2A-F3A \\sim F3A-F1A
 with sigma of 0.01
 C203-F1 \\sim C203-F2 \\sim C203-F3 \\sim C203-F1A \\sim C203-F2A \\sim
C203-F3A
 with sigma of 0.01
 C216-F10 \\sim C216-F11 \\sim C216-F12 \\sim C216-F10A \\sim C216-F11A \\sim
C216-F12A
 with sigma of 0.01
 F10-F11 \\sim F11-F12 \\sim F12-F10 \\sim F10A-F11A \\sim F11A-F12A \\sim
F12A-F10A
 with sigma of 0.01
 C213-F10 \\sim C213-F11 \\sim C213-F12 \\sim C213-F10A \\sim C213-F11A \\sim
C213-F12A
 with sigma of 0.01
 C223-F13 \\sim C223-F14 \\sim C223-F15 \\sim C223-F13A \\sim C223-F14A \\sim
C223-F15A
 with sigma of 0.01
 F13-F14 \\sim F14-F15 \\sim F15-F13 \\sim F13A-F14A \\sim F14A-F15A \\sim
F15A-F13A
 with sigma of 0.01
 C219-F13 \\sim C219-F14 \\sim C219-F15 \\sim C219-F13A \\sim C219-F14A \\sim
C219-F15A
 with sigma of 0.01
 C231-F19 \\sim C231-F20 \\sim C231-F21 \\sim C231-F19A \\sim C231-F20A \\sim
C231-F21A
 with sigma of 0.01
 F19-F20 \\sim F20-F21 \\sim F21-F19 \\sim F19A-F20A \\sim F20A-F21A \\sim
F21A-F19A
 with sigma of 0.01
 C227-F19 \\sim C227-F20 \\sim C227-F21 \\sim C227-F19A \\sim C227-F20A \\sim
C227-F21A
 with sigma of 0.01
 C232-F22 \\sim C232-F23 \\sim C232-F24 \\sim C232-F22A \\sim C232-F23A \\sim
C232-F24A
 with sigma of 0.01
 F22-F23 \\sim F23-F24 \\sim F24-F22 \\sim F22A-F23A \\sim F23A-F24A \\sim
F24A-F22A
 with sigma of 0.01
 C229-F22 \\sim C229-F23 \\sim C229-F24 \\sim C229-F22A \\sim C229-F23A \\sim
C229-F24A
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C134 \\sim C34 \\sim C33 \\sim C20 \\sim C21 \\sim C121 \\sim C22 \\sim C35
\\sim F1 \\sim F1A \\sim F2 \\sim F2A \\sim F3 \\sim F3A \\sim F4 \\sim F5
\\sim F6 \\sim F7 \\sim F8 \\sim F9 \\sim F10 \\sim F10A \\sim F11 \\sim F11A
\\sim F12 \\sim F12A \\sim F13 \\sim F13A \\sim F14 \\sim F14A \\sim F15 \\sim
F15A \\sim F16 \\sim F17 \\sim F18 \\sim F19 \\sim F19A \\sim F20 \\sim F20A
\\sim F21 \\sim F21A \\sim F22 \\sim F22A \\sim F23 \\sim F23A \\sim F24 \\sim
F24A: within 1.7A with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C134) \\sim Ueq, Uanis(C34) \\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(C20)
\\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C121) \\sim Ueq, Uanis(C22) \\sim Ueq,
Uanis(C35) \\sim Ueq, Uanis(F1) \\sim Ueq, Uanis(F1A) \\sim Ueq, Uanis(F2)
\\sim Ueq, Uanis(F2A) \\sim Ueq, Uanis(F3) \\sim Ueq, Uanis(F3A) \\sim Ueq,
Uanis(F4) \\sim Ueq, Uanis(F5) \\sim Ueq, Uanis(F6) \\sim Ueq, Uanis(F7) \\sim
Ueq, Uanis(F8) \\sim Ueq, Uanis(F9) \\sim Ueq, Uanis(F10) \\sim Ueq,
Uanis(F10A) \\sim Ueq, Uanis(F11) \\sim Ueq, Uanis(F11A) \\sim Ueq, Uanis(F12)
\\sim Ueq, Uanis(F12A) \\sim Ueq, Uanis(F13) \\sim Ueq, Uanis(F13A) \\sim Ueq,
Uanis(F14) \\sim Ueq, Uanis(F14A) \\sim Ueq, Uanis(F15) \\sim Ueq, Uanis(F15A)
\\sim Ueq, Uanis(F16) \\sim Ueq, Uanis(F17) \\sim Ueq, Uanis(F18) \\sim Ueq,
Uanis(F19) \\sim Ueq, Uanis(F19A) \\sim Ueq, Uanis(F20) \\sim Ueq, Uanis(F20A)
\\sim Ueq, Uanis(F21) \\sim Ueq, Uanis(F21A) \\sim Ueq, Uanis(F22) \\sim Ueq,
Uanis(F22A) \\sim Ueq, Uanis(F23) \\sim Ueq, Uanis(F23A) \\sim Ueq, Uanis(F24)
\\sim Ueq, Uanis(F24A) \\sim Ueq: with sigma of 0.005 and sigma for terminal
atoms of 0.02
Uanis(C134) = Uanis(C34)
Uanis(C121) = Uanis(C21)
Uanis(F15) = Uanis(F15A)
4. Others
 Sof(H33A)=Sof(C134)=Sof(H13A)=Sof(H13B)=Sof(H13C)=1-FVAR(1)
 Sof(H33)=Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(H34C)=FVAR(1)
 Sof(H20A)=Sof(C121)=Sof(H12A)=Sof(H12B)=Sof(H12C)=1-FVAR(2)
 Sof(H20)=Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(H21C)=FVAR(2)
 Sof(F19A)=Sof(F20A)=Sof(F21A)=1-FVAR(3)
 Sof(F19)=Sof(F20)=Sof(F21)=FVAR(3)
 Sof(F13A)=Sof(F14A)=Sof(F15A)=1-FVAR(4)
 Sof(F13)=Sof(F14)=Sof(F15)=FVAR(4)
 Sof(F1A)=Sof(F2A)=Sof(F3A)=1-FVAR(5)
 Sof(F1)=Sof(F2)=Sof(F3)=FVAR(5)
 Fixed Sof: F10(0.5) F10A(0.5) F11(0.5) F11A(0.5) F12(0.5) F12A(0.5) F22(0.5)
 F22A(0.5) F23(0.5) F23A(0.5) F24(0.5) F24A(0.5)
5.a Ternary CH refined with riding coordinates:
 C17(H17), C20(H20), C20(H20A), C30(H30), C33(H33), C33(H33A)
5.b Aromatic/amide H refined with riding coordinates:
 C202(H202), C204(H204), C206(H206), C210(H210), C212(H212), C214(H214),
 C218(H218), C220(H220), C222(H222), C226(H226), C228(H228), C230(H230)
5.c Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C21(H21A,H21B,H21C), C22(H22A,H22B,
 H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C31(H31A,H31B,H31C), C32(H32A,
 H32B,H32C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C),
 C37(H37A,H37B,H37C), C121(H12A,H12B,H12C), C134(H13A,H13B,H13C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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 0.88653(2) 0.23322(2) 0.22106(2) 0.04110(8) Uani 1 1 d . . . . .
Rh2 Rh 1.01856(2) -0.01842(2) 0.28853(2) 0.03619(8) Uani 1 1 d . . . . .
Cl3 Cl 1.03993(8) 0.13438(8) 0.24602(5) 0.0589(3) Uani 1 1 d . . . . .
O5 O 0.8337(3) 0.3027(2) 0.35636(14) 0.0801(10) Uani 1 1 d . . . . .
O7 O 0.7113(3) 0.3637(2) 0.18156(15) 0.0789(9) Uani 1 1 d . . . . .
O9 O 1.1495(2) -0.1387(3) 0.18823(13) 0.0712(8) Uani 1 1 d . . . . .
O11 O 1.0110(2) -0.1954(2) 0.35278(13) 0.0619(7) Uani 1 1 d . . . . .
N13 N 1.0083(2) 0.2491(2) 0.10682(12) 0.0393(6) Uani 1 1 d . . . . .
N16 N 0.8738(2) 0.13552(19) 0.07878(13) 0.0426(6) Uani 1 1 d D . . . .
N26 N 0.9660(2) 0.12027(19) 0.41056(11) 0.0350(6) Uani 1 1 d . . . . .
N29 N 0.8156(2) 0.04903(18) 0.35965(11) 0.0355(6) Uani 1 1 d D . . . .
C4 C 0.8538(4) 0.2724(3) 0.30680(19) 0.0561(10) Uani 1 1 d . . . . .
C6 C 0.7778(4) 0.3134(3) 0.19672(18) 0.0556(10) Uani 1 1 d . . . . .
C8 C 1.1027(3) -0.0915(3) 0.22520(17) 0.0497(9) Uani 1 1 d . . . . .
C10 C 1.0139(3) -0.1286(3) 0.32694(15) 0.0420(8) Uani 1 1 d . . . . .
C12 C 0.9250(3) 0.2019(2) 0.12861(15) 0.0393(7) Uani 1 1 d . . . . .
C14 C 1.0102(3) 0.2121(3) 0.04232(16) 0.0455(8) Uani 1 1 d . . . . .
C15 C 0.9263(3) 0.1405(3) 0.02487(15) 0.0448(8) Uani 1 1 d . . . . .
C17 C 1.0835(3) 0.3287(3) 0.14914(17) 0.0501(9) Uani 1 1 d . . . . .
H17 H 1.0639 0.3280 0.1928 0.060 Uiso 1 1 calc R . . . .
C18 C 1.2008(3) 0.3006(5) 0.1487(2) 0.0792(15) Uani 1 1 d . . . . .
H18A H 1.2061 0.2281 0.1516 0.119 Uiso 1 1 calc GR . . . .
H18B H 1.2445 0.3435 0.1847 0.119 Uiso 1 1 calc GR . . . .
H18C H 1.2289 0.3118 0.1095 0.119 Uiso 1 1 calc GR . . . .
C19 C 1.0592(5) 0.4346(3) 0.1374(2) 0.0833(16) Uani 1 1 d . . . . .
H19A H 1.0760 0.4397 0.0948 0.125 Uiso 1 1 calc GR . . . .
H19B H 1.1044 0.4862 0.1682 0.125 Uiso 1 1 calc GR . . . .
H19C H 0.9813 0.4467 0.1417 0.125 Uiso 1 1 calc GR . . . .
C20 C 0.7747(3) 0.0705(3) 0.08294(19) 0.0621(11) Uani 1 1 d D U . . .
H20 H 0.7622 0.0942 0.1282 0.074 Uiso 0.702(8) 1 calc R . P A 1
H20A H 0.7890 0.0177 0.0454 0.074 Uiso 0.298(8) 1 calc R . P A 2
C21 C 0.7955(5) -0.0374(3) 0.0823(4) 0.0707(17) Uani 0.702(8) 1 d D U P A 1
H21A H 0.8237 -0.0677 0.0423 0.106 Uiso 0.702(8) 1 calc GR . P A 1
H21B H 0.7269 -0.0744 0.0867 0.106 Uiso 0.702(8) 1 calc GR . P A 1
H21C H 0.8497 -0.0425 0.1173 0.106 Uiso 0.702(8) 1 calc GR . P A 1
C22 C 0.6743(3) 0.1002(4) 0.0526(3) 0.0845(15) Uani 1 1 d D U . . .
H22A H 0.6704 0.1751 0.0627 0.127 Uiso 1 1 calc GR . . . .
H22B H 0.6111 0.0681 0.0676 0.127 Uiso 1 1 calc GR . . . .
H22C H 0.6733 0.0775 0.0068 0.127 Uiso 1 1 calc GR . . . .
C23 C 1.0880(3) 0.2517(4) 0.00185(19) 0.0690(12) Uani 1 1 d . . . . .
H23A H 1.0843 0.3265 0.0072 0.104 Uiso 1 1 calc GR . . . .
H23B H 1.0677 0.2201 -0.0424 0.104 Uiso 1 1 calc GR . . . .
H23C H 1.1630 0.2344 0.0143 0.104 Uiso 1 1 calc GR . . . .
C24 C 0.8912(4) 0.0773(3) -0.03883(18) 0.0600(10) Uani 1 1 d . . . . .
H24A H 0.8168 0.0945 -0.0527 0.090 Uiso 1 1 calc GR . . . .
H24B H 0.8915 0.0042 -0.0367 0.090 Uiso 1 1 calc GR . . . .
H24C H 0.9420 0.0919 -0.0689 0.090 Uiso 1 1 calc GR . . . .
C25 C 0.9249(3) 0.0546(2) 0.35713(13) 0.0332(6) Uani 1 1 d . . . . .
C27 C 0.8807(3) 0.1557(2) 0.44662(14) 0.0362(7) Uani 1 1 d . . . . .
C28 C 0.7865(3) 0.1105(2) 0.41493(14) 0.0365(7) Uani 1 1 d . . . . .
C30 C 1.0854(3) 0.1414(3) 0.42633(15) 0.0428(8) Uani 1 1 d . . . . .
H30 H 1.1218 0.1031 0.3900 0.051 Uiso 1 1 calc R . . . .
C31 C 1.1177(3) 0.2536(3) 0.43148(19) 0.0585(10) Uani 1 1 d . . . . .
H31A H 1.0900 0.2762 0.3929 0.088 Uiso 1 1 calc GR . . . .
H31B H 1.1979 0.2632 0.4373 0.088 Uiso 1 1 calc GR . . . .
H31C H 1.0860 0.2943 0.4676 0.088 Uiso 1 1 calc GR . . . .
C32 C 1.1259(3) 0.0977(3) 0.48362(16) 0.0487(8) Uani 1 1 d . . . . .
H32A H 1.0949 0.1351 0.5210 0.073 Uiso 1 1 calc GR . . . .
H32B H 1.2063 0.1050 0.4899 0.073 Uiso 1 1 calc GR . . . .
H32C H 1.1027 0.0247 0.4768 0.073 Uiso 1 1 calc GR . . . .
C33 C 0.7361(3) -0.0202(2) 0.31362(14) 0.0528(9) Uani 1 1 d D U . . .
H33 H 0.6665 0.0171 0.3181 0.063 Uiso 0.641(6) 1 calc R . P B 1
H33A H 0.7861 -0.0471 0.2808 0.063 Uiso 0.359(6) 1 calc R . P B 2
C34 C 0.7521(4) -0.0237(4) 0.24759(16) 0.0522(12) Uani 0.641(6) 1 d D U P B 1
H34A H 0.7574 0.0464 0.2396 0.078 Uiso 0.641(6) 1 calc GR . P B 1
H34B H 0.6898 -0.0619 0.2210 0.078 Uiso 0.641(6) 1 calc GR . P B 1
H34C H 0.8201 -0.0581 0.2377 0.078 Uiso 0.641(6) 1 calc GR . P B 1
C35 C 0.7085(3) -0.1159(2) 0.33471(17) 0.0492(9) Uani 1 1 d D U . . .
H35A H 0.7744 -0.1556 0.3373 0.074 Uiso 1 1 calc GR . . . .
H35B H 0.6520 -0.1563 0.3046 0.074 Uiso 1 1 calc GR . . . .
H35C H 0.6808 -0.0995 0.3763 0.074 Uiso 1 1 calc GR . . . .
C36 C 0.8935(3) 0.2369(3) 0.50565(16) 0.0502(9) Uani 1 1 d . . . . .
H36A H 0.9589 0.2249 0.5321 0.075 Uiso 1 1 calc GR . . . .
H36B H 0.8285 0.2340 0.5288 0.075 Uiso 1 1 calc GR . . . .
H36C H 0.9015 0.3048 0.4945 0.075 Uiso 1 1 calc GR . . . .
C37 C 0.6712(3) 0.1236(3) 0.43111(18) 0.0514(9) Uani 1 1 d . . . . .
H37A H 0.6319 0.1603 0.4016 0.077 Uiso 1 1 calc GR . . . .
H37B H 0.6713 0.1631 0.4741 0.077 Uiso 1 1 calc GR . . . .
H37C H 0.6345 0.0559 0.4283 0.077 Uiso 1 1 calc GR . . . .
C121 C 0.7869(6) 0.0006(9) 0.1251(6) 0.0707(17) Uani 0.298(8) 1 d D U P A 2
H12A H 0.8643 -0.0156 0.1308 0.106 Uiso 0.298(8) 1 calc GR . P A 2
H12B H 0.7424 -0.0627 0.1076 0.106 Uiso 0.298(8) 1 calc GR . P A 2
H12C H 0.7623 0.0319 0.1659 0.106 Uiso 0.298(8) 1 calc GR . P A 2
C134 C 0.6617(6) 0.0321(5) 0.2774(4) 0.0522(12) Uani 0.359(6) 1 d D U P B 2
H13A H 0.6000 0.0547 0.3018 0.078 Uiso 0.359(6) 1 calc GR . P B 2
H13B H 0.6339 -0.0146 0.2382 0.078 Uiso 0.359(6) 1 calc GR . P B 2
H13C H 0.7002 0.0920 0.2675 0.078 Uiso 0.359(6) 1 calc GR . P B 2
F1 F 0.5026(6) 1.0538(4) 0.1879(3) 0.076(2) Uani 0.570(12) 1 d D U P C 1
F1A F 0.4064(13) 0.9140(4) 0.1039(2) 0.096(3) Uani 0.430(12) 1 d D U P C 2
F2 F 0.3436(5) 1.0051(7) 0.1435(4) 0.090(3) Uani 0.570(12) 1 d D U P C 1
F2A F 0.5159(6) 1.0295(8) 0.1670(5) 0.089(3) Uani 0.430(12) 1 d D U P C 2
F3 F 0.4892(7) 0.9245(4) 0.1154(3) 0.078(2) Uani 0.570(12) 1 d D U P C 1
F3A F 0.3433(7) 1.0326(7) 0.1663(5) 0.077(3) Uani 0.430(12) 1 d D U P C 2
F4 F 0.4457(2) 0.9207(2) 0.42443(10) 0.0764(7) Uani 1 1 d . U . . .
F5 F 0.27634(19) 0.88727(18) 0.39809(10) 0.0651(6) Uani 1 1 d . U . . .
F6 F 0.3479(3) 1.03164(17) 0.39016(12) 0.0897(10) Uani 1 1 d . U . . .
F7 F 0.8477(2) 0.5995(2) 0.11377(11) 0.0805(8) Uani 1 1 d . U . . .
F8 F 0.8260(3) 0.7560(3) 0.14849(18) 0.1178(14) Uani 1 1 d . U . . .
F9 F 0.95564(18) 0.6803(2) 0.18841(11) 0.0748(7) Uani 1 1 d . U . . .
F10 F 0.7310(5) 0.5293(5) 0.3995(3) 0.065(2) Uani 0.5 1 d D U P D 1
F10A F 0.8906(4) 0.6297(6) 0.3947(3) 0.078(2) Uani 0.5 1 d D U P D 2
F11 F 0.7841(7) 0.6846(5) 0.4200(3) 0.097(3) Uani 0.5 1 d D U P D 1
F11A F 0.7706(7) 0.5101(4) 0.3914(4) 0.092(3) Uani 0.5 1 d D U P D 2
F12 F 0.8895(4) 0.5711(6) 0.3833(3) 0.090(3) Uani 0.5 1 d D U P D 1
F12A F 0.7349(5) 0.6629(5) 0.4214(2) 0.068(2) Uani 0.5 1 d D U P D 2
F13 F 0.1448(4) 0.6826(4) 0.06166(19) 0.114(2) Uani 0.751(4) 1 d D U P E 1
F13A F 0.1661(11) 0.5761(10) -0.0348(3) 0.118(5) Uani 0.249(4) 1 d D U P E 2
F14 F 0.2126(3) 0.6411(4) -0.0260(2) 0.0976(18) Uani 0.751(4) 1 d D U P E 1
F14A F 0.0990(6) 0.6132(10) 0.0518(6) 0.093(4) Uani 0.249(4) 1 d D U P E 2
F15 F 0.1033(2) 0.5420(2) 0.00242(18) 0.0646(9) Uani 0.751(4) 1 d D U P E 1
F15A F 0.2195(7) 0.7094(5) 0.0285(6) 0.0646(9) Uani 0.249(4) 1 d D U P E 2
F16 F 0.4439(3) 0.3206(2) -0.04209(11) 0.0925(10) Uani 1 1 d . U . . .
F17 F 0.4075(3) 0.25098(16) 0.03434(15) 0.0920(10) Uani 1 1 d . U . . .
F18 F 0.5614(2) 0.32567(19) 0.03437(13) 0.0791(8) Uani 1 1 d . U . . .
F19 F 0.0947(4) 0.6068(3) 0.3323(4) 0.090(2) Uani 0.667(8) 1 d D U P F 1
F19A F 0.0835(8) 0.4531(8) 0.3662(7) 0.089(3) Uani 0.333(8) 1 d D U P F 2
F20 F 0.1248(4) 0.5136(6) 0.3979(2) 0.0937(19) Uani 0.667(8) 1 d D U P F 1
F20A F 0.0492(6) 0.5164(13) 0.2869(3) 0.095(4) Uani 0.333(8) 1 d D U P F 2
F21 F 0.0464(3) 0.4502(5) 0.3103(3) 0.098(2) Uani 0.667(8) 1 d D U P F 1
F21A F 0.1226(7) 0.6074(6) 0.3686(6) 0.092(4) Uani 0.333(8) 1 d D U P F 2
F22 F 0.3725(7) 0.2009(3) 0.2730(4) 0.117(3) Uani 0.5 1 d D U P G 1
F22A F 0.5345(4) 0.3001(5) 0.3392(4) 0.094(2) Uani 0.5 1 d D U P G 2
F23 F 0.5302(5) 0.2700(5) 0.2949(5) 0.101(3) Uani 0.5 1 d D U P G 1
F23A F 0.3812(6) 0.2249(5) 0.3404(4) 0.101(3) Uani 0.5 1 d D U P G 2
F24 F 0.4266(8) 0.2630(6) 0.3666(3) 0.111(3) Uani 0.5 1 d D U P G 1
F24A F 0.4525(9) 0.2210(5) 0.2557(3) 0.107(2) Uani 0.5 1 d D U P G 2
C201 C 0.4289(2) 0.7343(2) 0.24014(13) 0.0276(6) Uani 1 1 d . . . . .
C202 C 0.4396(3) 0.7997(2) 0.19709(14) 0.0335(6) Uani 1 1 d . . . . .
H202 H 0.4581 0.7712 0.1560 0.040 Uiso 1 1 calc R . . . .
C203 C 0.4242(3) 0.9036(2) 0.21218(15) 0.0423(8) Uani 1 1 d D . . . .
C204 C 0.3983(3) 0.9494(2) 0.27192(16) 0.0420(8) Uani 1 1 d . . . . .
H204 H 0.3865 1.0209 0.2821 0.050 Uiso 1 1 calc R . . . .
C205 C 0.3900(2) 0.8873(2) 0.31610(14) 0.0334(6) Uani 1 1 d . . . . .
C206 C 0.4048(2) 0.7820(2) 0.30001(13) 0.0291(6) Uani 1 1 d . . . . .
H206 H 0.3981 0.7412 0.3311 0.035 Uiso 1 1 calc R . . . .
C207 C 0.4320(3) 0.9691(3) 0.16358(17) 0.0657(12) Uani 1 1 d D . . . .
C208 C 0.3651(3) 0.9318(2) 0.38110(16) 0.0431(8) Uani 1 1 d . . . . .
C209 C 0.5880(2) 0.6114(2) 0.23671(13) 0.0279(6) Uani 1 1 d . . . . .
C210 C 0.6632(2) 0.6320(2) 0.19499(13) 0.0307(6) Uani 1 1 d . . . . .
H210 H 0.6364 0.6393 0.1538 0.037 Uiso 1 1 calc R . . . .
C211 C 0.7755(2) 0.6421(2) 0.21198(14) 0.0341(6) Uani 1 1 d . . . . .
C212 C 0.8187(2) 0.6295(2) 0.27084(14) 0.0349(7) Uani 1 1 d . . . . .
H212 H 0.8958 0.6343 0.2819 0.042 Uiso 1 1 calc R . . . .
C213 C 0.7466(2) 0.6098(2) 0.31313(13) 0.0318(6) Uani 1 1 d D . . . .
C214 C 0.6338(2) 0.6021(2) 0.29659(13) 0.0298(6) Uani 1 1 d . . . . .
H214 H 0.5862 0.5900 0.3270 0.036 Uiso 1 1 calc R . . . .
C215 C 0.8500(3) 0.6704(3) 0.16604(16) 0.0448(8) Uani 1 1 d . . . . .
C216 C 0.7874(2) 0.6004(2) 0.37862(15) 0.0434(8) Uani 1 1 d D . . . .
C217 C 0.4120(2) 0.5641(2) 0.14727(13) 0.0284(6) Uani 1 1 d . . . . .
C218 C 0.3222(2) 0.6027(2) 0.11638(14) 0.0324(6) Uani 1 1 d . . . . .
H218 H 0.2885 0.6610 0.1380 0.039 Uiso 1 1 calc R . . . .
C219 C 0.2804(3) 0.5591(2) 0.05535(14) 0.0381(7) Uani 1 1 d D . . . .
C220 C 0.3246(3) 0.4725(2) 0.02279(14) 0.0375(7) Uani 1 1 d . . . . .
H220 H 0.2961 0.4425 -0.0190 0.045 Uiso 1 1 calc R . . . .
C221 C 0.4115(3) 0.4306(2) 0.05268(14) 0.0338(6) Uani 1 1 d . . . . .
C222 C 0.4550(2) 0.4761(2) 0.11341(13) 0.0296(6) Uani 1 1 d . . . . .
H222 H 0.5157 0.4465 0.1324 0.036 Uiso 1 1 calc R . . . .
C223 C 0.1882(3) 0.6091(3) 0.02437(15) 0.0520(9) Uani 1 1 d D . . . .
C224 C 0.4554(3) 0.3321(3) 0.02047(15) 0.0413(7) Uani 1 1 d . . . . .
C225 C 0.3912(2) 0.5383(2) 0.26066(13) 0.0269(6) Uani 1 1 d . . . . .
C226 C 0.2884(2) 0.5576(2) 0.28192(14) 0.0309(6) Uani 1 1 d . . . . .
H226 H 0.2543 0.6185 0.2752 0.037 Uiso 1 1 calc R . . . .
C227 C 0.2335(2) 0.4909(2) 0.31270(14) 0.0357(7) Uani 1 1 d D . . . .
C228 C 0.2800(3) 0.4005(2) 0.32259(16) 0.0409(7) Uani 1 1 d . . . . .
H228 H 0.2435 0.3551 0.3439 0.049 Uiso 1 1 calc R . . . .
C229 C 0.3810(3) 0.3785(2) 0.30061(14) 0.0382(7) Uani 1 1 d D . . . .
C230 C 0.4354(2) 0.4454(2) 0.27042(14) 0.0313(6) Uani 1 1 d . . . . .
H230 H 0.5047 0.4280 0.2559 0.038 Uiso 1 1 calc R . . . .
C231 C 0.1247(3) 0.5158(2) 0.33576(16) 0.0475(8) Uani 1 1 d D . . . .
C232 C 0.4325(3) 0.2810(3) 0.30907(17) 0.0611(11) Uani 1 1 d D . . . .
B200 B 0.4547(3) 0.6119(2) 0.22093(15) 0.0272(6) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 Cl3 2.4045(10) . ?
Rh1 C4 1.915(4) . ?
Rh1 C6 1.833(4) . ?
Rh1 C12 2.069(3) . ?
Rh2 Cl3 2.3987(9) . ?
Rh2 C8 1.920(4) . ?
Rh2 C10 1.817(4) . ?
Rh2 C25 2.069(3) . ?
O5 C4 1.126(4) . ?
O7 C6 1.134(5) . ?
O9 C8 1.129(4) . ?
O11 C10 1.137(4) . ?
N13 C12 1.346(4) . ?
N13 C14 1.396(4) . ?
N13 C17 1.494(4) . ?
N16 C12 1.351(4) . ?
N16 C15 1.394(4) . ?
N16 C20 1.486(4) . ?
N26 C25 1.359(4) . ?
N26 C27 1.398(4) . ?
N26 C30 1.477(4) . ?
N29 C25 1.343(4) . ?
N29 C28 1.396(4) . ?
N29 C33 1.489(4) . ?
C14 C15 1.355(5) . ?
C14 C23 1.498(5) . ?
C15 C24 1.495(5) . ?
C17 C18 1.494(6) . ?
C17 C19 1.508(6) . ?
C20 C21 1.459(4) . ?
C20 C22 1.445(3) . ?
C20 C121 1.424(4) . ?
C27 C28 1.351(5) . ?
C27 C36 1.502(4) . ?
C28 C37 1.490(5) . ?
C30 C31 1.509(5) . ?
C30 C32 1.522(5) . ?
C33 C34 1.456(4) . ?
C33 C35 1.468(3) . ?
C33 C134 1.433(4) . ?
F1 C207 1.387(5) . ?
F1A C207 1.367(5) . ?
F2 C207 1.273(5) . ?
F2A C207 1.271(6) . ?
F3 C207 1.360(5) . ?
F3A C207 1.393(6) . ?
F4 C208 1.334(4) . ?
F5 C208 1.334(4) . ?
F6 C208 1.327(4) . ?
F7 C215 1.326(4) . ?
F8 C215 1.300(4) . ?
F9 C215 1.334(4) . ?
F10 C216 1.322(5) . ?
F10A C216 1.307(5) . ?
F11 C216 1.298(5) . ?
F11A C216 1.294(5) . ?
F12 C216 1.321(5) . ?
F12A C216 1.343(5) . ?
F13 C223 1.301(4) . ?
F13A C223 1.279(6) . ?
F14 C223 1.299(4) . ?
F14A C223 1.285(6) . ?
F15 C223 1.340(4) . ?
F15A C223 1.358(6) . ?
F16 C224 1.332(4) . ?
F17 C224 1.306(4) . ?
F18 C224 1.315(4) . ?
F19 C231 1.286(4) . ?
F19A C231 1.274(5) . ?
F20 C231 1.355(4) . ?
F20A C231 1.347(5) . ?
F21 C231 1.287(4) . ?
F21A C231 1.289(5) . ?
F22 C232 1.348(5) . ?
F22A C232 1.352(5) . ?
F23 C232 1.266(5) . ?
F23A C232 1.284(5) . ?
F24 C232 1.323(5) . ?
F24A C232 1.321(5) . ?
C201 C202 1.402(4) . ?
C201 C206 1.393(4) . ?
C201 B200 1.645(4) . ?
C202 C203 1.378(4) . ?
C203 C204 1.391(4) . ?
C203 C207 1.496(5) . ?
C204 C205 1.387(4) . ?
C205 C206 1.395(4) . ?
C205 C208 1.484(4) . ?
C209 C210 1.401(4) . ?
C209 C214 1.400(4) . ?
C209 B200 1.638(4) . ?
C210 C211 1.387(4) . ?
C211 C212 1.382(4) . ?
C211 C215 1.498(4) . ?
C212 C213 1.380(4) . ?
C213 C214 1.392(4) . ?
C213 C216 1.495(4) . ?
C217 C218 1.399(4) . ?
C217 C222 1.399(4) . ?
C217 B200 1.638(4) . ?
C218 C219 1.387(4) . ?
C219 C220 1.381(4) . ?
C219 C223 1.500(5) . ?
C220 C221 1.384(4) . ?
C221 C222 1.394(4) . ?
C221 C224 1.498(4) . ?
C225 C226 1.391(4) . ?
C225 C230 1.406(4) . ?
C225 B200 1.641(4) . ?
C226 C227 1.396(4) . ?
C227 C228 1.388(4) . ?
C227 C231 1.486(5) . ?
C228 C229 1.382(5) . ?
C229 C230 1.386(4) . ?
C229 C232 1.491(5) . ?

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
C4 Rh1 Cl3 94.21(12) . . ?
C4 Rh1 C12 175.87(14) . . ?
C6 Rh1 Cl3 174.41(13) . . ?
C6 Rh1 C4 89.93(17) . . ?
C6 Rh1 C12 88.20(15) . . ?
C12 Rh1 Cl3 87.42(9) . . ?
C8 Rh2 Cl3 90.14(12) . . ?
C8 Rh2 C25 177.62(14) . . ?
C10 Rh2 Cl3 174.02(11) . . ?
C10 Rh2 C8 90.87(16) . . ?
C10 Rh2 C25 87.06(13) . . ?
C25 Rh2 Cl3 92.04(8) . . ?
Rh2 Cl3 Rh1 122.26(4) . . ?
C12 N13 C14 109.9(3) . . ?
C12 N13 C17 121.7(3) . . ?
C14 N13 C17 128.4(3) . . ?
C12 N16 C15 109.8(3) . . ?
C12 N16 C20 123.3(3) . . ?
C15 N16 C20 126.9(3) . . ?
C25 N26 C27 110.0(3) . . ?
C25 N26 C30 121.7(3) . . ?
C27 N26 C30 128.2(3) . . ?
C25 N29 C28 110.7(2) . . ?
C25 N29 C33 125.4(3) . . ?
C28 N29 C33 123.7(3) . . ?
O5 C4 Rh1 174.7(3) . . ?
O7 C6 Rh1 179.3(4) . . ?
O9 C8 Rh2 176.7(4) . . ?
O11 C10 Rh2 177.8(3) . . ?
N13 C12 Rh1 124.3(2) . . ?
N13 C12 N16 106.6(3) . . ?
N16 C12 Rh1 129.1(2) . . ?
N13 C14 C23 124.4(3) . . ?
C15 C14 N13 106.8(3) . . ?
C15 C14 C23 128.6(3) . . ?
N16 C15 C24 124.1(3) . . ?
C14 C15 N16 106.8(3) . . ?
C14 C15 C24 129.1(3) . . ?
N13 C17 C19 110.7(3) . . ?
C18 C17 N13 112.0(3) . . ?
C18 C17 C19 116.3(4) . . ?
C21 C20 N16 114.5(3) . . ?
C22 C20 N16 114.7(2) . . ?
C22 C20 C21 121.1(4) . . ?
C121 C20 N16 116.1(3) . . ?
C121 C20 C22 128.1(4) . . ?
N26 C25 Rh2 124.7(2) . . ?
N29 C25 Rh2 129.5(2) . . ?
N29 C25 N26 105.9(2) . . ?
N26 C27 C36 125.1(3) . . ?
C28 C27 N26 106.8(3) . . ?
C28 C27 C36 127.9(3) . . ?
N29 C28 C37 124.0(3) . . ?
C27 C28 N29 106.7(3) . . ?
C27 C28 C37 129.2(3) . . ?
N26 C30 C31 112.0(3) . . ?
N26 C30 C32 111.1(3) . . ?
C31 C30 C32 113.9(3) . . ?
C34 C33 N29 115.3(3) . . ?
C34 C33 C35 119.4(3) . . ?
C35 C33 N29 112.5(2) . . ?
C134 C33 N29 114.3(3) . . ?
C134 C33 C35 124.8(4) . . ?
C202 C201 B200 120.5(2) . . ?
C206 C201 C202 115.4(3) . . ?
C206 C201 B200 123.9(2) . . ?
C203 C202 C201 122.5(3) . . ?
C202 C203 C204 121.1(3) . . ?
C202 C203 C207 120.2(3) . . ?
C204 C203 C207 118.6(3) . . ?
C205 C204 C203 117.8(3) . . ?
C204 C205 C206 120.5(3) . . ?
C204 C205 C208 120.4(3) . . ?
C206 C205 C208 119.1(3) . . ?
C201 C206 C205 122.6(3) . . ?
F1 C207 C203 109.4(4) . . ?
F1A C207 F3A 98.1(5) . . ?
F1A C207 C203 112.0(4) . . ?
F2 C207 F1 105.6(4) . . ?
F2 C207 F3 111.6(4) . . ?
F2 C207 C203 117.3(4) . . ?
F2A C207 F1A 111.9(5) . . ?
F2A C207 F3A 104.8(5) . . ?
F2A C207 C203 119.2(5) . . ?
F3 C207 F1 98.9(4) . . ?
F3 C207 C203 112.1(3) . . ?
F3A C207 C203 108.3(4) . . ?
F4 C208 C205 112.6(3) . . ?
F5 C208 F4 104.6(3) . . ?
F5 C208 C205 113.0(3) . . ?
F6 C208 F4 106.1(3) . . ?
F6 C208 F5 106.0(3) . . ?
F6 C208 C205 113.8(3) . . ?
C210 C209 B200 123.1(2) . . ?
C214 C209 C210 115.5(3) . . ?
C214 C209 B200 120.9(2) . . ?
C211 C210 C209 122.1(3) . . ?
C210 C211 C215 118.9(3) . . ?
C212 C211 C210 121.1(3) . . ?
C212 C211 C215 120.0(3) . . ?
C213 C212 C211 118.1(3) . . ?
C212 C213 C214 120.7(3) . . ?
C212 C213 C216 120.9(3) . . ?
C214 C213 C216 118.3(3) . . ?
C213 C214 C209 122.4(3) . . ?
F7 C215 F9 104.1(3) . . ?
F7 C215 C211 112.8(3) . . ?
F8 C215 F7 106.4(3) . . ?
F8 C215 F9 106.7(3) . . ?
F8 C215 C211 112.9(3) . . ?
F9 C215 C211 113.2(3) . . ?
F10 C216 C213 112.7(4) . . ?
F10A C216 F12A 102.9(4) . . ?
F10A C216 C213 114.4(4) . . ?
F11 C216 F10 106.1(4) . . ?
F11 C216 F12 106.6(4) . . ?
F11 C216 C213 113.8(4) . . ?
F11A C216 F10A 108.8(4) . . ?
F11A C216 F12A 104.1(4) . . ?
F11A C216 C213 114.5(4) . . ?
F12 C216 F10 103.6(4) . . ?
F12 C216 C213 113.1(4) . . ?
F12A C216 C213 110.9(4) . . ?
C218 C217 C222 115.6(3) . . ?
C218 C217 B200 121.7(3) . . ?
C222 C217 B200 122.4(2) . . ?
C219 C218 C217 122.5(3) . . ?
C218 C219 C223 119.0(3) . . ?
C220 C219 C218 120.8(3) . . ?
C220 C219 C223 120.2(3) . . ?
C219 C220 C221 118.2(3) . . ?
C220 C221 C222 120.9(3) . . ?
C220 C221 C224 119.3(3) . . ?
C222 C221 C224 119.7(3) . . ?
C221 C222 C217 122.0(3) . . ?
F13 C223 F15 103.6(4) . . ?
F13 C223 C219 114.7(3) . . ?
F13A C223 F14A 109.6(5) . . ?
F13A C223 F15A 103.6(5) . . ?
F13A C223 C219 115.8(5) . . ?
F14 C223 F13 109.5(4) . . ?
F14 C223 F15 102.5(3) . . ?
F14 C223 C219 114.0(3) . . ?
F14A C223 F15A 103.6(5) . . ?
F14A C223 C219 115.0(5) . . ?
F15 C223 C219 111.4(3) . . ?
F15A C223 C219 107.7(4) . . ?
F16 C224 C221 112.6(3) . . ?
F17 C224 F16 106.9(3) . . ?
F17 C224 F18 106.4(3) . . ?
F17 C224 C221 112.8(3) . . ?
F18 C224 F16 104.2(3) . . ?
F18 C224 C221 113.2(3) . . ?
C226 C225 C230 115.8(3) . . ?
C226 C225 B200 123.5(2) . . ?
C230 C225 B200 120.5(2) . . ?
C225 C226 C227 122.4(3) . . ?
C226 C227 C231 120.5(3) . . ?
C228 C227 C226 120.4(3) . . ?
C228 C227 C231 119.0(3) . . ?
C229 C228 C227 118.1(3) . . ?
C228 C229 C230 121.1(3) . . ?
C228 C229 C232 119.7(3) . . ?
C230 C229 C232 119.2(3) . . ?
C229 C230 C225 122.1(3) . . ?
F19 C231 F20 103.5(4) . . ?
F19 C231 F21 109.1(4) . . ?
F19 C231 C227 114.7(3) . . ?
F19A C231 F20A 104.4(5) . . ?
F19A C231 F21A 108.3(5) . . ?
F19A C231 C227 116.1(4) . . ?
F20 C231 C227 111.4(3) . . ?
F20A C231 C227 110.3(4) . . ?
F21 C231 F20 103.0(4) . . ?
F21 C231 C227 114.0(3) . . ?
F21A C231 F20A 103.0(5) . . ?
F21A C231 C227 113.5(4) . . ?
F22 C232 C229 109.1(4) . . ?
F22A C232 C229 110.9(3) . . ?
F23 C232 F22 105.9(5) . . ?
F23 C232 F24 108.7(5) . . ?
F23 C232 C229 117.2(4) . . ?
F23A C232 F22A 105.7(4) . . ?
F23A C232 F24A 107.0(4) . . ?
F23A C232 C229 116.4(4) . . ?
F24 C232 F22 102.6(4) . . ?
F24 C232 C229 112.2(4) . . ?
F24A C232 F22A 101.7(4) . . ?
F24A C232 C229 113.9(4) . . ?
C209 B200 C201 103.2(2) . . ?
C209 B200 C217 113.9(2) . . ?
C209 B200 C225 110.7(2) . . ?
C217 B200 C201 111.6(2) . . ?
C217 B200 C225 103.9(2) . . ?
C225 B200 C201 113.8(2) . . ?

# SQUEEZE RESULTS
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.500 0.500 18 1 ' '
2 0.500 0.500 0.500 222 20 ' '
# Missing Reflections Below sin(th)/lambda=0.3
loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
1 0 0 8.282
-1 1 0 9.585
0 1 0 8.009
1 1 0 9.819
0 2 0 11.364
0 -2 1 11.291
-1 -1 1 9.837
0 -1 1 8.274
1 -1 1 9.880
-1 0 1 8.710
0 0 1 6.263
1 0 1 9.073
-1 1 1 10.122
0 1 1 9.035
1 1 1 10.549
-1 -1 2 10.590
0 -1 2 9.570
1 -1 2 10.834
-1 0 2 9.987
0 0 2 8.875
1 0 2 10.467
-1 1 2 11.198
0 1 2 10.547
0 -1 3 11.118
-1 0 3 11.476
0 0 3 10.892
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
;
)
TITL 0105abc14
CELL   12.2319   13.2693   21.7143    100.99     94.93     91.75
SPGR P-1
# Solvent Accessible Volume =     241.5
# Electrons Found in S.A.V. =      21.3
# Note: Atoms in Void as Cxxx and Qxxx all others
C101 0.573 0.374 0.543 !       2.68 eA-3
C102 0.500 0.500 0.500 !       2.02 eA-3
C103 0.423 0.581 0.485 !       1.35 eA-3
Q104 0.952 0.863 0.749 !       1.26 eA-3
Q105 0.359 0.905 0.103 !       1.13 eA-3
Q106 0.175 1.004 0.865 !       1.02 eA-3
Q107 0.064 0.767 0.757 !       0.87 eA-3
Q108 0.933 0.440 0.708 !       0.86 eA-3
Q109 0.198 0.325 0.889 !       0.84 eA-3
Q110 0.215 0.587 0.965 !       0.84 eA-3
Q111 0.254 0.042 0.759 !       0.81 eA-3
Q112 0.858 0.519 0.364 !       0.81 eA-3
Q113 0.690 0.050 0.283 !       0.80 eA-3
Q114 0.113 0.604 0.353 !       0.79 eA-3
Q115 0.116 0.658 0.068 !       0.76 eA-3
Q116 0.892 0.271 0.192 !       0.75 eA-3
Q117 0.918 0.750 0.188 !       0.74 eA-3
Q118 0.471 0.951 0.811 !       0.72 eA-3
Q119 0.322 0.900 0.968 !       0.70 eA-3
Q120 0.392 0.252 0.360 !       0.67 eA-3
Q121 0.472 0.717 0.936 !       0.66 eA-3
Q122 0.986 0.908 0.771 !       0.66 eA-3
Q123 0.763 0.967 0.077 !       0.66 eA-3
Q124 0.380 0.287 0.970 !       0.65 eA-3
Q125 0.425 0.063 0.191 !       0.60 eA-3
Q126 0.475 0.687 0.011 !       0.60 eA-3
Q127 0.639 0.999 0.841 !       0.59 eA-3
Q128 0.485 0.746 0.743 !       0.59 eA-3
Q129 0.063 0.453 0.332 !       0.59 eA-3
Q130 0.242 0.916 0.907 !       0.58 eA-3
Q131 0.888 0.403 0.981 !       0.57 eA-3
Q132 0.558 0.294 0.338 !       0.57 eA-3
Q133 0.859 0.672 0.408 !       0.55 eA-3
Q134 0.708 1.000 0.310 !       0.55 eA-3
Q135 0.625 0.614 0.680 !       0.54 eA-3
Q136 0.044 0.230 0.037 !       0.54 eA-3
Q137 0.501 0.689 0.626 !       0.54 eA-3
Q138 0.455 0.341 0.961 !       0.54 eA-3
Q139 0.889 0.510 0.609 !       0.53 eA-3
Q140 0.783 0.652 0.236 !       0.53 eA-3
Q141 0.153 0.406 0.892 !       0.52 eA-3
Q142 0.281 0.407 0.586 !       0.51 eA-3
Q143 0.609 0.755 0.963 !       0.51 eA-3
Q144 0.615 0.974 0.598 !       0.51 eA-3
Q145 0.706 0.981 0.843 !       0.50 eA-3
)
;
_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_0075abc14
_database_code_depnum_ccdc_archive 'CCDC 1448995'
_audit_update_record             
;
2016-01-21 deposited with the CCDC.
2016-05-03 downloaded from the CCDC.
;

#====================================================================
# [Rh(IiPr2Me2)2(COD)][BArF4]
#--------------------------------------------------------------------
# Collected and solved by Adrian Chaplin
#--------------------------------------------------------------------  
# Start Validation Reply Form 

_vrf_PLAT063_0075abc14           
; 
PROBLEM: Crystal Size Likely too Large for Beam Size ....       0.70 mm   
RESPONSE: 
The beam size was 1.0 mm.
;

_vrf_PLAT301_0075abc14           
; 
PROBLEM: Main Residue  Disorder ............ Percentage =          7 Note  
RESPONSE: 
The structure contains a significant degree of disorder. 
See _publ_section_exptl_refinement.
;
#====================================================================

_audit_creation_date             2015-07-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3151 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            .
_chemical_name_systematic        .
_chemical_formula_moiety         'C30 H52 N4 Rh, C32 H12 B F24'
_chemical_formula_sum            'C62 H64 B F24 N4 Rh'
_chemical_formula_weight         1434.89
_chemical_absolute_configuration .
_chemical_melting_point          'not measured'
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'
B B 0.0013 0.0007 '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'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.8630(2)
_cell_length_b                   24.3781(5)
_cell_length_c                   20.3511(4)
_cell_angle_alpha                90
_cell_angle_beta                 90.0784(15)
_cell_angle_gamma                90
_cell_volume                     6381.6(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    18838
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      32.3470
_cell_measurement_theta_min      3.4770
_shelx_estimated_absorpt_T_max   .
_shelx_estimated_absorpt_T_min   .
_exptl_absorpt_coefficient_mu    0.380
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.96849
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   .
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    .
_exptl_crystal_description       block
_exptl_crystal_F_000             2920
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.4
_exptl_special_details           .
_exptl_transmission_factor_max   .
_exptl_transmission_factor_min   .
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_av_unetI/netI     0.0273
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            66093
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        26.372
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         3.343
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.2833
_diffrn_detector_type            Ruby
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -66.00  113.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       23.4718    0.0000 -150.0000 179

#__ type_ start__ end____ width___ exp.time_
  2 omega  -58.00   54.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -24.5655   77.0000  150.0000 112

#__ type_ start__ end____ width___ exp.time_
  3 omega   -3.00   99.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       23.4718   38.0000  -60.0000 102

#__ type_ start__ end____ width___ exp.time_
  4 omega  -37.00   12.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -24.5655  -89.0000  117.0000 49

#__ type_ start__ end____ width___ exp.time_
  5 omega -115.00  -57.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -24.5655 -178.0000  -90.0000 58
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction: Xcalibur, Ruby, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0228521000
_diffrn_orient_matrix_UB_12      -0.0262642000
_diffrn_orient_matrix_UB_13      -0.0040899000
_diffrn_orient_matrix_UB_21      0.0063883000
_diffrn_orient_matrix_UB_22      0.0021714000
_diffrn_orient_matrix_UB_23      -0.0345123000
_diffrn_orient_matrix_UB_31      0.0497734000
_diffrn_orient_matrix_UB_32      -0.0123365000
_diffrn_orient_matrix_UB_33      0.0026115000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11274
_reflns_number_total             13011
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.578
_refine_diff_density_min         -0.425
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.154
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     897
_refine_ls_number_reflns         13011
_refine_ls_number_restraints     324
_refine_ls_R_factor_all          0.0635
_refine_ls_R_factor_gt           0.0534
_refine_ls_restrained_S_all      1.183
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0374P)²+9.9940P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1192
_refine_ls_wR_factor_ref         0.1240
_refine_special_details          .
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C215-F7 \\sim C215-F8 \\sim C215-F9 \\sim C215-F7A \\sim C215-F8A \\sim
C215-F9A
 with sigma of 0.01
 F7-F8 \\sim F8-F9 \\sim F9-F7 \\sim F7A-F8A \\sim F8A-F9A \\sim F9A-F7A
 with sigma of 0.01
 C211-F7 \\sim C211-F8 \\sim C211-F9 \\sim C211-F7A \\sim C211-F8A \\sim
C211-F9A
 with sigma of 0.01
 C216-F10 \\sim C216-F11 \\sim C216-F12 \\sim C216-F10A \\sim C216-F11A \\sim
C216-F12A
 with sigma of 0.01
 F10-F11 \\sim F11-F12 \\sim F12-F10 \\sim F10A-F11A \\sim F11A-F12A \\sim
F12A-F10A
 with sigma of 0.01
 C213-F10 \\sim C213-F11 \\sim C213-F12 \\sim C213-F10A \\sim C213-F11A \\sim
C213-F12A
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
F1 \\sim F2 \\sim F3 \\sim F4 \\sim F5 \\sim F6 \\sim F7 \\sim F7A \\sim F8
\\sim F8A \\sim F9 \\sim F9A \\sim F10 \\sim F10A \\sim F11 \\sim F11A \\sim
F12 \\sim F12A \\sim F13 \\sim F14 \\sim F15 \\sim F16 \\sim F17 \\sim F18
\\sim F19 \\sim F20 \\sim F21 \\sim F22 \\sim F23 \\sim F24: within 1.7A with
sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(F1) \\sim Ueq, Uanis(F2) \\sim Ueq, Uanis(F3) \\sim Ueq, Uanis(F4) \\sim
Ueq, Uanis(F5) \\sim Ueq, Uanis(F6) \\sim Ueq, Uanis(F7) \\sim Ueq, Uanis(F7A)
\\sim Ueq, Uanis(F8) \\sim Ueq, Uanis(F8A) \\sim Ueq, Uanis(F9) \\sim Ueq,
Uanis(F9A) \\sim Ueq, Uanis(F10) \\sim Ueq, Uanis(F10A) \\sim Ueq, Uanis(F11)
\\sim Ueq, Uanis(F11A) \\sim Ueq, Uanis(F12) \\sim Ueq, Uanis(F12A) \\sim Ueq,
Uanis(F13) \\sim Ueq, Uanis(F14) \\sim Ueq, Uanis(F15) \\sim Ueq, Uanis(F16)
\\sim Ueq, Uanis(F17) \\sim Ueq, Uanis(F18) \\sim Ueq, Uanis(F19) \\sim Ueq,
Uanis(F20) \\sim Ueq, Uanis(F21) \\sim Ueq, Uanis(F22) \\sim Ueq, Uanis(F23)
\\sim Ueq, Uanis(F24) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
4. Others
 Sof(F10A)=Sof(F11A)=Sof(F12A)=1-FVAR(1)
 Sof(F10)=Sof(F11)=Sof(F12)=FVAR(1)
 Sof(F7A)=Sof(F8A)=Sof(F9A)=1-FVAR(2)
 Sof(F7)=Sof(F8)=Sof(F9)=FVAR(2)
5.a Ternary CH refined with riding coordinates:
 C2(H2), C3(H3), C6(H6), C7(H7), C15(H15), C18(H18), C28(H28), C31(H31)
5.b Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C5(H5A,H5B), C8(H8A,H8B), C9(H9A,H9B)
5.c Aromatic/amide H refined with riding coordinates:
 C202(H202), C204(H204), C206(H206), C210(H210), C212(H212), C214(H214),
 C218(H218), C220(H220), C222(H222), C226(H226), C228(H228), C230(H230)
5.d Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C19(H19A,H19B,H19C), C20(H20A,H20B,
 H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C29(H29A,H29B,H29C), C30(H30A,
 H30B,H30C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C),
 C35(H35A,H35B,H35C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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 0.13912(2) 0.62745(2) 0.74965(2) 0.02923(8) Uani 1 1 d . . . . .
N11 N 0.2488(2) 0.63304(12) 0.88382(13) 0.0391(6) Uani 1 1 d . . . . .
N14 N 0.3014(2) 0.69985(13) 0.82335(14) 0.0417(7) Uani 1 1 d . . . . .
N24 N 0.2487(2) 0.62228(11) 0.61542(13) 0.0352(6) Uani 1 1 d . . . . .
N27 N 0.2962(2) 0.55358(12) 0.67470(13) 0.0390(7) Uani 1 1 d . . . . .
C2 C 0.0143(3) 0.60930(15) 0.67819(18) 0.0418(8) Uani 1 1 d . . . . .
H2 H 0.0400 0.6014 0.6328 0.050 Uiso 1 1 calc R . . . .
C3 C 0.0269(3) 0.56634(15) 0.72145(18) 0.0429(8) Uani 1 1 d . . . . .
H3 H 0.0589 0.5331 0.7009 0.051 Uiso 1 1 calc R . . . .
C4 C -0.0415(3) 0.55329(17) 0.7793(2) 0.0543(10) Uani 1 1 d . . . . .
H4A H -0.0048 0.5272 0.8085 0.065 Uiso 1 1 calc R . . . .
H4B H -0.1056 0.5351 0.7633 0.065 Uiso 1 1 calc R . . . .
C5 C -0.0718(3) 0.60437(18) 0.8193(2) 0.0536(10) Uani 1 1 d . . . . .
H5A H -0.1340 0.6215 0.7993 0.064 Uiso 1 1 calc R . . . .
H5B H -0.0900 0.5931 0.8646 0.064 Uiso 1 1 calc R . . . .
C6 C 0.0154(3) 0.64616(15) 0.82203(18) 0.0404(8) Uani 1 1 d . . . . .
H6 H 0.0416 0.6540 0.8674 0.048 Uiso 1 1 calc R . . . .
C7 C 0.0280(3) 0.68898(15) 0.77822(18) 0.0432(8) Uani 1 1 d . . . . .
H7 H 0.0607 0.7222 0.7984 0.052 Uiso 1 1 calc R . . . .
C8 C -0.0405(3) 0.70197(17) 0.7208(2) 0.0532(10) Uani 1 1 d . . . . .
H8A H -0.0038 0.7280 0.6916 0.064 Uiso 1 1 calc R . . . .
H8B H -0.1042 0.7204 0.7369 0.064 Uiso 1 1 calc R . . . .
C9 C -0.0721(3) 0.65137(18) 0.6807(2) 0.0553(10) Uani 1 1 d . . . . .
H9A H -0.1346 0.6346 0.7007 0.066 Uiso 1 1 calc R . . . .
H9B H -0.0902 0.6628 0.6355 0.066 Uiso 1 1 calc R . . . .
C10 C 0.2438(2) 0.65393(14) 0.82136(15) 0.0333(7) Uani 1 1 d . . . . .
C12 C 0.3089(3) 0.66683(17) 0.92373(19) 0.0501(9) Uani 1 1 d . . . . .
C13 C 0.3418(3) 0.70884(18) 0.88646(19) 0.0513(10) Uani 1 1 d . . . . .
C15 C 0.2037(3) 0.57939(15) 0.90179(17) 0.0460(9) Uani 1 1 d . . . . .
H15 H 0.1613 0.5668 0.8634 0.055 Uiso 1 1 calc R . . . .
C16 C 0.2881(4) 0.53642(19) 0.9129(2) 0.0658(12) Uani 1 1 d . . . . .
H16A H 0.3380 0.5377 0.8765 0.099 Uiso 1 1 calc GR . . . .
H16B H 0.2564 0.4999 0.9150 0.099 Uiso 1 1 calc GR . . . .
H16C H 0.3243 0.5441 0.9543 0.099 Uiso 1 1 calc GR . . . .
C17 C 0.1303(4) 0.5821(2) 0.9610(2) 0.0645(12) Uani 1 1 d . . . . .
H17A H 0.1712 0.5863 1.0014 0.097 Uiso 1 1 calc GR . . . .
H17B H 0.0894 0.5483 0.9634 0.097 Uiso 1 1 calc GR . . . .
H17C H 0.0835 0.6136 0.9561 0.097 Uiso 1 1 calc GR . . . .
C18 C 0.3302(3) 0.72903(18) 0.76211(19) 0.0511(10) Uani 1 1 d . . . . .
H18 H 0.2875 0.7125 0.7261 0.061 Uiso 1 1 calc R . . . .
C19 C 0.4431(4) 0.7174(3) 0.7455(3) 0.0867(18) Uani 1 1 d . . . . .
H19A H 0.4877 0.7303 0.7814 0.130 Uiso 1 1 calc GR . . . .
H19B H 0.4617 0.7365 0.7049 0.130 Uiso 1 1 calc GR . . . .
H19C H 0.4528 0.6778 0.7396 0.130 Uiso 1 1 calc GR . . . .
C20 C 0.3055(5) 0.7892(2) 0.7630(3) 0.0847(16) Uani 1 1 d . . . . .
H20A H 0.2333 0.7946 0.7768 0.127 Uiso 1 1 calc GR . . . .
H20B H 0.3151 0.8045 0.7188 0.127 Uiso 1 1 calc GR . . . .
H20C H 0.3521 0.8080 0.7938 0.127 Uiso 1 1 calc GR . . . .
C21 C 0.3283(4) 0.6573(2) 0.9961(2) 0.0758(14) Uani 1 1 d . . . . .
H21A H 0.2624 0.6597 1.0200 0.114 Uiso 1 1 calc GR . . . .
H21B H 0.3764 0.6853 1.0127 0.114 Uiso 1 1 calc GR . . . .
H21C H 0.3587 0.6209 1.0025 0.114 Uiso 1 1 calc GR . . . .
C22 C 0.4014(4) 0.7589(2) 0.9071(3) 0.0811(16) Uani 1 1 d . . . . .
H22A H 0.4615 0.7638 0.8782 0.122 Uiso 1 1 calc GR . . . .
H22B H 0.4253 0.7545 0.9525 0.122 Uiso 1 1 calc GR . . . .
H22C H 0.3562 0.7912 0.9041 0.122 Uiso 1 1 calc GR . . . .
C23 C 0.2415(2) 0.60135(13) 0.67751(15) 0.0324(7) Uani 1 1 d . . . . .
C25 C 0.3064(3) 0.58732(15) 0.57492(17) 0.0434(8) Uani 1 1 d . . . . .
C26 C 0.3363(3) 0.54427(16) 0.61156(18) 0.0460(9) Uani 1 1 d . . . . .
C28 C 0.2046(3) 0.67604(14) 0.59742(17) 0.0413(8) Uani 1 1 d . . . . .
H28 H 0.1643 0.6891 0.6364 0.050 Uiso 1 1 calc R . . . .
C29 C 0.2897(3) 0.71847(16) 0.58528(19) 0.0513(10) Uani 1 1 d . . . . .
H29A H 0.3415 0.7164 0.6206 0.077 Uiso 1 1 calc GR . . . .
H29B H 0.2589 0.7552 0.5845 0.077 Uiso 1 1 calc GR . . . .
H29C H 0.3233 0.7110 0.5430 0.077 Uiso 1 1 calc GR . . . .
C30 C 0.1288(3) 0.67367(18) 0.5402(2) 0.0566(10) Uani 1 1 d . . . . .
H30A H 0.1673 0.6678 0.4993 0.085 Uiso 1 1 calc GR . . . .
H30B H 0.0904 0.7083 0.5376 0.085 Uiso 1 1 calc GR . . . .
H30C H 0.0799 0.6434 0.5470 0.085 Uiso 1 1 calc GR . . . .
C31 C 0.3197(3) 0.52169(17) 0.73485(19) 0.0517(10) Uani 1 1 d . . . . .
H31 H 0.2797 0.5392 0.7714 0.062 Uiso 1 1 calc R . . . .
C32 C 0.4335(3) 0.5275(3) 0.7520(3) 0.0877(19) Uani 1 1 d . . . . .
H32A H 0.4758 0.5128 0.7161 0.132 Uiso 1 1 calc GR . . . .
H32B H 0.4483 0.5070 0.7924 0.132 Uiso 1 1 calc GR . . . .
H32C H 0.4502 0.5663 0.7586 0.132 Uiso 1 1 calc GR . . . .
C33 C 0.2842(5) 0.4627(2) 0.7312(3) 0.0823(16) Uani 1 1 d . . . . .
H33A H 0.2121 0.4614 0.7158 0.123 Uiso 1 1 calc GR . . . .
H33B H 0.2890 0.4460 0.7748 0.123 Uiso 1 1 calc GR . . . .
H33C H 0.3287 0.4425 0.7005 0.123 Uiso 1 1 calc GR . . . .
C34 C 0.3252(4) 0.59674(19) 0.5026(2) 0.0665(13) Uani 1 1 d . . . . .
H34A H 0.2608 0.5900 0.4781 0.100 Uiso 1 1 calc GR . . . .
H34B H 0.3795 0.5717 0.4872 0.100 Uiso 1 1 calc GR . . . .
H34C H 0.3476 0.6347 0.4956 0.100 Uiso 1 1 calc GR . . . .
C35 C 0.3930(4) 0.4939(2) 0.5910(2) 0.0724(14) Uani 1 1 d . . . . .
H35A H 0.4506 0.4870 0.6215 0.109 Uiso 1 1 calc GR . . . .
H35B H 0.4204 0.4989 0.5465 0.109 Uiso 1 1 calc GR . . . .
H35C H 0.3453 0.4625 0.5915 0.109 Uiso 1 1 calc GR . . . .
F1 F -0.0326(2) 0.55388(12) 0.08406(15) 0.0822(8) Uani 1 1 d . U . . .
F2 F -0.1134(3) 0.62304(15) 0.05406(18) 0.1136(13) Uani 1 1 d . U . . .
F3 F -0.1328(2) 0.59143(18) 0.15025(15) 0.1116(13) Uani 1 1 d . U . . .
F4 F 0.2149(2) 0.77575(13) 0.05609(18) 0.1002(11) Uani 1 1 d . U . . .
F5 F 0.1779(4) 0.80943(12) 0.14839(18) 0.1260(15) Uani 1 1 d . U . . .
F6 F 0.0627(2) 0.79985(13) 0.07669(18) 0.1005(11) Uani 1 1 d . U . . .
F7 F 0.4399(7) 0.4495(4) 0.0604(7) 0.086(3) Uani 0.56(3) 1 d D U P A 1
F7A F 0.2677(5) 0.4610(5) 0.0811(9) 0.087(4) Uani 0.44(3) 1 d D U P A 2
F8 F 0.3439(11) 0.4325(2) 0.1413(3) 0.070(3) Uani 0.56(3) 1 d D U P A 1
F8A F 0.4171(11) 0.4599(5) 0.0414(6) 0.075(3) Uani 0.44(3) 1 d D U P A 2
F9 F 0.2813(8) 0.4693(3) 0.0583(6) 0.082(3) Uani 0.56(3) 1 d D U P A 1
F9A F 0.3919(18) 0.4294(3) 0.1359(6) 0.097(4) Uani 0.44(3) 1 d D U P A 2
F10 F 0.6344(3) 0.61882(15) 0.0636(2) 0.0880(16) Uani 0.841(5) 1 d D U P B 1
F10A F 0.5868(12) 0.6867(4) 0.1401(8) 0.072(5) Uani 0.159(5) 1 d D U P B 2
F11 F 0.5465(2) 0.68940(13) 0.0876(2) 0.0761(12) Uani 0.841(5) 1 d D U P B 1
F11A F 0.6660(5) 0.6147(5) 0.1141(9) 0.078(5) Uani 0.159(5) 1 d D U P B 2
F12 F 0.6405(2) 0.65312(18) 0.15839(14) 0.0761(12) Uani 0.841(5) 1 d D U P B 1
F12A F 0.5674(10) 0.6531(7) 0.0460(4) 0.062(4) Uani 0.159(5) 1 d D U P B 2
F13 F -0.09123(19) 0.51242(11) 0.42188(14) 0.0733(8) Uani 1 1 d . U . . .
F14 F -0.0976(2) 0.59006(16) 0.37486(16) 0.1034(12) Uani 1 1 d . U . . .
F15 F -0.0292(2) 0.58133(13) 0.46925(14) 0.0840(9) Uani 1 1 d . U . . .
F16 F 0.2370(2) 0.40897(10) 0.42944(13) 0.0747(8) Uani 1 1 d . U . . .
F17 F 0.3270(3) 0.41944(11) 0.34361(16) 0.0921(10) Uani 1 1 d . U . . .
F18 F 0.3687(3) 0.46226(12) 0.4297(2) 0.1170(14) Uani 1 1 d . U . . .
F19 F 0.1890(3) 0.82070(11) 0.34944(14) 0.0937(10) Uani 1 1 d . U . . .
F20 F 0.1509(3) 0.77714(11) 0.43674(16) 0.0937(10) Uani 1 1 d . U . . .
F21 F 0.2826(3) 0.82946(12) 0.43401(15) 0.0976(11) Uani 1 1 d . U . . .
F22 F 0.6181(2) 0.6590(2) 0.35586(15) 0.1203(15) Uani 1 1 d . U . . .
F23 F 0.5593(2) 0.64660(12) 0.45121(13) 0.0747(8) Uani 1 1 d . U . . .
F24 F 0.6049(3) 0.72666(14) 0.42183(18) 0.1082(12) Uani 1 1 d . U . . .
C201 C 0.1685(2) 0.64708(12) 0.20520(14) 0.0275(6) Uani 1 1 d . . . . .
C202 C 0.0852(2) 0.61706(13) 0.17969(15) 0.0312(7) Uani 1 1 d . . . . .
H202 H 0.0707 0.5818 0.1972 0.037 Uiso 1 1 calc R . . . .
C203 C 0.0227(2) 0.63728(14) 0.12943(15) 0.0368(7) Uani 1 1 d . . . . .
C204 C 0.0405(3) 0.68859(15) 0.10307(16) 0.0418(8) Uani 1 1 d . . . . .
H204 H -0.0023 0.7025 0.0688 0.050 Uiso 1 1 calc R . . . .
C205 C 0.1219(3) 0.71925(14) 0.12758(16) 0.0391(8) Uani 1 1 d . . . . .
C206 C 0.1847(2) 0.69895(13) 0.17732(15) 0.0317(7) Uani 1 1 d . . . . .
H206 H 0.2406 0.7209 0.1930 0.038 Uiso 1 1 calc R . . . .
C207 C -0.0647(3) 0.60277(19) 0.10497(19) 0.0506(9) Uani 1 1 d . . . . .
C208 C 0.1438(4) 0.77507(18) 0.1009(2) 0.0602(11) Uani 1 1 d . . . . .
C209 C 0.3390(2) 0.59470(12) 0.20412(14) 0.0262(6) Uani 1 1 d . . . . .
C210 C 0.3228(2) 0.54396(12) 0.17393(14) 0.0282(6) Uani 1 1 d . . . . .
H210 H 0.2660 0.5220 0.1879 0.034 Uiso 1 1 calc R . . . .
C211 C 0.3867(2) 0.52443(12) 0.12423(14) 0.0300(6) Uani 1 1 d D . . . .
C212 C 0.4701(2) 0.55506(13) 0.10250(14) 0.0298(6) Uani 1 1 d . . . . .
H212 H 0.5142 0.5418 0.0687 0.036 Uiso 1 1 calc R . . . .
C213 C 0.4878(2) 0.60583(12) 0.13134(14) 0.0281(6) Uani 1 1 d D . . . .
C214 C 0.4235(2) 0.62490(12) 0.18082(14) 0.0282(6) Uani 1 1 d . . . . .
H214 H 0.4374 0.6598 0.1996 0.034 Uiso 1 1 calc R . . . .
C215 C 0.3647(3) 0.46902(14) 0.09579(14) 0.0425(8) Uani 1 1 d D . . . .
C216 C 0.5767(2) 0.64059(13) 0.10933(15) 0.0383(8) Uani 1 1 d D . . . .
C217 C 0.2039(2) 0.57463(12) 0.30500(14) 0.0293(6) Uani 1 1 d . . . . .
C218 C 0.1061(2) 0.58256(13) 0.33360(15) 0.0333(7) Uani 1 1 d . . . . .
H218 H 0.0653 0.6132 0.3204 0.040 Uiso 1 1 calc R . . . .
C219 C 0.0670(3) 0.54685(14) 0.38071(15) 0.0374(7) Uani 1 1 d . . . . .
C220 C 0.1243(3) 0.50167(14) 0.40115(16) 0.0401(8) Uani 1 1 d . . . . .
H220 H 0.0975 0.4771 0.4331 0.048 Uiso 1 1 calc R . . . .
C221 C 0.2211(3) 0.49341(13) 0.37382(16) 0.0365(7) Uani 1 1 d . . . . .
C222 C 0.2599(3) 0.52923(12) 0.32675(15) 0.0319(7) Uani 1 1 d . . . . .
H222 H 0.3268 0.5225 0.3088 0.038 Uiso 1 1 calc R . . . .
C223 C -0.0366(3) 0.55754(17) 0.41118(18) 0.0492(9) Uani 1 1 d . . . . .
C224 C 0.2872(4) 0.44627(16) 0.3946(2) 0.0556(10) Uani 1 1 d . . . . .
C225 C 0.3064(2) 0.66529(12) 0.30549(14) 0.0298(6) Uani 1 1 d . . . . .
C226 C 0.2511(3) 0.71016(13) 0.33004(15) 0.0351(7) Uani 1 1 d . . . . .
H226 H 0.1823 0.7165 0.3148 0.042 Uiso 1 1 calc R . . . .
C227 C 0.2936(3) 0.74584(14) 0.37617(16) 0.0420(8) Uani 1 1 d . . . . .
C228 C 0.3930(3) 0.73769(16) 0.39971(16) 0.0488(10) Uani 1 1 d . . . . .
H228 H 0.4226 0.7622 0.4308 0.059 Uiso 1 1 calc R . . . .
C229 C 0.4488(3) 0.69297(16) 0.37699(16) 0.0441(9) Uani 1 1 d . . . . .
C230 C 0.4054(3) 0.65749(14) 0.33150(15) 0.0354(7) Uani 1 1 d . . . . .
H230 H 0.4447 0.6266 0.3175 0.043 Uiso 1 1 calc R . . . .
C231 C 0.2300(4) 0.79321(16) 0.3993(2) 0.0605(12) Uani 1 1 d . . . . .
C232 C 0.5557(4) 0.6819(2) 0.4022(2) 0.0650(13) Uani 1 1 d . . . . .
B200 B 0.2537(3) 0.62028(13) 0.25534(17) 0.0272(7) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 C2 2.210(3) . ?
Rh1 C3 2.151(3) . ?
Rh1 C6 2.218(3) . ?
Rh1 C7 2.152(3) . ?
Rh1 C10 2.086(3) . ?
Rh1 C23 2.073(3) . ?
N11 C10 1.371(4) . ?
N11 C12 1.391(5) . ?
N11 C15 1.477(5) . ?
N14 C10 1.343(4) . ?
N14 C13 1.402(4) . ?
N14 C18 1.482(5) . ?
N24 C23 1.366(4) . ?
N24 C25 1.399(4) . ?
N24 C28 1.474(4) . ?
N27 C23 1.362(4) . ?
N27 C26 1.403(4) . ?
N27 C31 1.481(4) . ?
C2 C3 1.378(5) . ?
C2 C9 1.513(5) . ?
C3 C4 1.506(5) . ?
C4 C5 1.538(6) . ?
C5 C6 1.515(5) . ?
C6 C7 1.383(5) . ?
C7 C8 1.497(5) . ?
C8 C9 1.532(6) . ?
C12 C13 1.343(6) . ?
C12 C21 1.511(5) . ?
C13 C22 1.501(6) . ?
C15 C16 1.526(6) . ?
C15 C17 1.533(5) . ?
C18 C19 1.518(6) . ?
C18 C20 1.502(7) . ?
C25 C26 1.343(5) . ?
C25 C34 1.509(5) . ?
C26 C35 1.489(5) . ?
C28 C29 1.526(5) . ?
C28 C30 1.518(5) . ?
C31 C32 1.511(6) . ?
C31 C33 1.510(7) . ?
F1 C207 1.332(5) . ?
F2 C207 1.307(5) . ?
F3 C207 1.302(5) . ?
F4 C208 1.292(5) . ?
F5 C208 1.352(6) . ?
F6 C208 1.302(5) . ?
F7 C215 1.298(5) . ?
F7A C215 1.297(6) . ?
F8 C215 1.312(5) . ?
F8A C215 1.315(5) . ?
F9 C215 1.315(5) . ?
F9A C215 1.311(6) . ?
F10 C216 1.304(4) . ?
F10A C216 1.293(6) . ?
F11 C216 1.327(4) . ?
F11A C216 1.314(6) . ?
F12 C216 1.328(4) . ?
F12A C216 1.329(6) . ?
F13 C223 1.323(4) . ?
F14 C223 1.338(5) . ?
F15 C223 1.320(4) . ?
F16 C224 1.322(4) . ?
F17 C224 1.330(5) . ?
F18 C224 1.326(5) . ?
F19 C231 1.325(5) . ?
F20 C231 1.330(5) . ?
F21 C231 1.318(5) . ?
F22 C232 1.358(6) . ?
F23 C232 1.319(5) . ?
F24 C232 1.323(5) . ?
C201 C202 1.398(4) . ?
C201 C206 1.402(4) . ?
C201 B200 1.633(4) . ?
C202 C203 1.390(5) . ?
C203 C204 1.380(5) . ?
C203 C207 1.489(5) . ?
C204 C205 1.379(5) . ?
C205 C206 1.386(5) . ?
C205 C208 1.492(5) . ?
C209 C210 1.397(4) . ?
C209 C214 1.396(4) . ?
C209 B200 1.638(4) . ?
C210 C211 1.388(4) . ?
C211 C212 1.380(4) . ?
C211 C215 1.496(4) . ?
C212 C213 1.388(4) . ?
C213 C214 1.385(4) . ?
C213 C216 1.492(4) . ?
C217 C218 1.401(4) . ?
C217 C222 1.392(4) . ?
C217 B200 1.635(4) . ?
C218 C219 1.390(4) . ?
C219 C220 1.389(5) . ?
C219 C223 1.493(5) . ?
C220 C221 1.379(5) . ?
C221 C222 1.389(4) . ?
C221 C224 1.491(5) . ?
C225 C226 1.397(4) . ?
C225 C230 1.391(5) . ?
C225 B200 1.644(4) . ?
C226 C227 1.391(5) . ?
C227 C228 1.379(6) . ?
C227 C231 1.492(6) . ?
C228 C229 1.385(6) . ?
C229 C230 1.384(5) . ?
C229 C232 1.492(6) . ?

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
C2 Rh1 C6 87.52(13) . . ?
C3 Rh1 C2 36.80(14) . . ?
C3 Rh1 C6 80.66(14) . . ?
C3 Rh1 C7 96.27(14) . . ?
C7 Rh1 C2 80.51(14) . . ?
C7 Rh1 C6 36.85(13) . . ?
C10 Rh1 C2 171.83(13) . . ?
C10 Rh1 C3 146.37(14) . . ?
C10 Rh1 C6 86.26(13) . . ?
C10 Rh1 C7 91.34(13) . . ?
C23 Rh1 C2 86.22(13) . . ?
C23 Rh1 C3 91.43(13) . . ?
C23 Rh1 C6 172.09(13) . . ?
C23 Rh1 C7 145.86(13) . . ?
C23 Rh1 C10 100.41(12) . . ?
C10 N11 C12 110.3(3) . . ?
C10 N11 C15 122.7(3) . . ?
C12 N11 C15 126.7(3) . . ?
C10 N14 C13 111.2(3) . . ?
C10 N14 C18 120.9(3) . . ?
C13 N14 C18 127.0(3) . . ?
C23 N24 C25 110.7(3) . . ?
C23 N24 C28 122.4(3) . . ?
C25 N24 C28 126.8(3) . . ?
C23 N27 C26 111.5(3) . . ?
C23 N27 C31 121.3(3) . . ?
C26 N27 C31 126.7(3) . . ?
C3 C2 Rh1 69.30(19) . . ?
C3 C2 C9 125.4(3) . . ?
C9 C2 Rh1 112.0(2) . . ?
C2 C3 Rh1 73.9(2) . . ?
C2 C3 C4 126.3(4) . . ?
C4 C3 Rh1 109.3(2) . . ?
C3 C4 C5 113.0(3) . . ?
C6 C5 C4 112.1(3) . . ?
C5 C6 Rh1 111.6(2) . . ?
C7 C6 Rh1 69.01(19) . . ?
C7 C6 C5 124.9(3) . . ?
C6 C7 Rh1 74.1(2) . . ?
C6 C7 C8 126.4(4) . . ?
C8 C7 Rh1 109.1(2) . . ?
C7 C8 C9 113.6(3) . . ?
C2 C9 C8 111.7(3) . . ?
N11 C10 Rh1 124.3(2) . . ?
N14 C10 Rh1 129.4(2) . . ?
N14 C10 N11 104.8(3) . . ?
N11 C12 C21 124.7(4) . . ?
C13 C12 N11 107.3(3) . . ?
C13 C12 C21 128.0(4) . . ?
N14 C13 C22 124.9(4) . . ?
C12 C13 N14 106.3(3) . . ?
C12 C13 C22 128.5(4) . . ?
N11 C15 C16 111.4(3) . . ?
N11 C15 C17 113.5(3) . . ?
C16 C15 C17 110.7(3) . . ?
N14 C18 C19 109.7(3) . . ?
N14 C18 C20 114.0(4) . . ?
C20 C18 C19 112.8(4) . . ?
N24 C23 Rh1 125.8(2) . . ?
N27 C23 Rh1 128.4(2) . . ?
N27 C23 N24 104.2(3) . . ?
N24 C25 C34 124.6(3) . . ?
C26 C25 N24 107.5(3) . . ?
C26 C25 C34 127.9(4) . . ?
N27 C26 C35 124.8(3) . . ?
C25 C26 N27 106.1(3) . . ?
C25 C26 C35 129.0(3) . . ?
N24 C28 C29 111.6(3) . . ?
N24 C28 C30 113.8(3) . . ?
C30 C28 C29 111.2(3) . . ?
N27 C31 C32 109.8(3) . . ?
N27 C31 C33 113.4(4) . . ?
C33 C31 C32 113.1(4) . . ?
C202 C201 C206 115.9(3) . . ?
C202 C201 B200 122.5(3) . . ?
C206 C201 B200 120.9(3) . . ?
C203 C202 C201 122.0(3) . . ?
C202 C203 C207 118.7(3) . . ?
C204 C203 C202 120.8(3) . . ?
C204 C203 C207 120.5(3) . . ?
C205 C204 C203 118.5(3) . . ?
C204 C205 C206 120.8(3) . . ?
C204 C205 C208 120.4(3) . . ?
C206 C205 C208 118.7(3) . . ?
C205 C206 C201 122.1(3) . . ?
F1 C207 C203 112.2(3) . . ?
F2 C207 F1 103.5(4) . . ?
F2 C207 C203 114.3(4) . . ?
F3 C207 F1 104.2(4) . . ?
F3 C207 F2 108.6(4) . . ?
F3 C207 C203 113.1(3) . . ?
F4 C208 F5 105.5(4) . . ?
F4 C208 F6 107.2(3) . . ?
F4 C208 C205 113.8(4) . . ?
F5 C208 C205 111.5(3) . . ?
F6 C208 F5 104.0(4) . . ?
F6 C208 C205 114.1(4) . . ?
C210 C209 B200 121.2(3) . . ?
C214 C209 C210 115.7(3) . . ?
C214 C209 B200 122.5(3) . . ?
C211 C210 C209 122.4(3) . . ?
C210 C211 C215 118.6(3) . . ?
C212 C211 C210 120.6(3) . . ?
C212 C211 C215 120.8(3) . . ?
C211 C212 C213 118.3(3) . . ?
C212 C213 C216 120.3(3) . . ?
C214 C213 C212 120.6(3) . . ?
C214 C213 C216 119.1(3) . . ?
C213 C214 C209 122.4(3) . . ?
F7 C215 F8 107.2(5) . . ?
F7 C215 F9 106.7(5) . . ?
F7 C215 C211 113.9(4) . . ?
F7A C215 F8A 106.0(5) . . ?
F7A C215 F9A 106.7(5) . . ?
F7A C215 C211 114.0(5) . . ?
F8 C215 F9 104.2(4) . . ?
F8 C215 C211 112.3(4) . . ?
F8A C215 C211 112.4(4) . . ?
F9 C215 C211 111.9(4) . . ?
F9A C215 F8A 105.2(5) . . ?
F9A C215 C211 111.9(4) . . ?
F10 C216 F11 107.1(3) . . ?
F10 C216 F12 106.1(3) . . ?
F10 C216 C213 114.9(3) . . ?
F10A C216 F11A 107.1(6) . . ?
F10A C216 F12A 106.2(6) . . ?
F10A C216 C213 115.1(5) . . ?
F11 C216 F12 103.0(3) . . ?
F11 C216 C213 112.7(3) . . ?
F11A C216 F12A 105.0(6) . . ?
F11A C216 C213 112.0(5) . . ?
F12 C216 C213 112.2(3) . . ?
F12A C216 C213 110.7(5) . . ?
C218 C217 B200 121.1(3) . . ?
C222 C217 C218 116.2(3) . . ?
C222 C217 B200 122.4(3) . . ?
C219 C218 C217 121.7(3) . . ?
C218 C219 C223 120.1(3) . . ?
C220 C219 C218 120.8(3) . . ?
C220 C219 C223 119.2(3) . . ?
C221 C220 C219 118.3(3) . . ?
C220 C221 C222 120.8(3) . . ?
C220 C221 C224 120.9(3) . . ?
C222 C221 C224 118.4(3) . . ?
C221 C222 C217 122.2(3) . . ?
F13 C223 F14 105.8(4) . . ?
F13 C223 C219 113.4(3) . . ?
F14 C223 C219 113.4(3) . . ?
F15 C223 F13 104.8(3) . . ?
F15 C223 F14 106.0(4) . . ?
F15 C223 C219 112.7(3) . . ?
F16 C224 F17 105.6(3) . . ?
F16 C224 F18 107.6(4) . . ?
F16 C224 C221 113.8(4) . . ?
F17 C224 C221 112.1(3) . . ?
F18 C224 F17 105.0(4) . . ?
F18 C224 C221 112.1(3) . . ?
C226 C225 B200 122.4(3) . . ?
C230 C225 C226 115.9(3) . . ?
C230 C225 B200 121.4(3) . . ?
C227 C226 C225 122.1(3) . . ?
C226 C227 C231 118.8(4) . . ?
C228 C227 C226 120.5(3) . . ?
C228 C227 C231 120.7(3) . . ?
C227 C228 C229 118.5(3) . . ?
C228 C229 C232 120.3(4) . . ?
C230 C229 C228 120.5(3) . . ?
C230 C229 C232 119.2(4) . . ?
C229 C230 C225 122.5(3) . . ?
F19 C231 F20 106.5(4) . . ?
F19 C231 C227 111.6(3) . . ?
F20 C231 C227 111.9(3) . . ?
F21 C231 F19 106.0(3) . . ?
F21 C231 F20 106.5(3) . . ?
F21 C231 C227 113.9(4) . . ?
F22 C232 C229 112.4(3) . . ?
F23 C232 F22 103.7(5) . . ?
F23 C232 F24 107.0(3) . . ?
F23 C232 C229 114.2(4) . . ?
F24 C232 F22 105.4(4) . . ?
F24 C232 C229 113.3(4) . . ?
C201 B200 C209 101.8(2) . . ?
C201 B200 C217 113.3(2) . . ?
C201 B200 C225 113.4(2) . . ?
C209 B200 C225 111.9(2) . . ?
C217 B200 C209 113.4(2) . . ?
C217 B200 C225 103.4(2) . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_0080abc14
_database_code_depnum_ccdc_archive 'CCDC 1448996'
_audit_update_record             
;
2016-01-21 deposited with the CCDC.
2016-05-03 downloaded from the CCDC.
;

#====================================================================
# cis-[Rh(IiPr2Me2)2(CO)2][BArF4] (Z' = 2)
#--------------------------------------------------------------------
# Collected and solved by Adrian Chaplin
#--------------------------------------------------------------------  
# Start Validation Reply Form 

_vrf_PLAT301_0080abc14           
; 
PROBLEM: Main Residue  Disorder ............ Percentage =         14 Note   
RESPONSE: 
The structure contains a significant degree of disorder. 
See _publ_section_exptl_refinement.
;
#====================================================================

_audit_creation_date             2015-07-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3151 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            .
_chemical_name_systematic        .
_chemical_formula_moiety         'C24 H40 N4 O2 Rh, C32 H12 B F24'
_chemical_formula_sum            'C56 H52 B F24 N4 O2 Rh'
_chemical_formula_weight         1382.73
_chemical_absolute_configuration .
_chemical_melting_point          'not measured'
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'
B B 0.0013 0.0007 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   17.0878(3)
_cell_length_b                   18.9928(3)
_cell_length_c                   19.5695(4)
_cell_angle_alpha                79.1970(13)
_cell_angle_beta                 87.6582(15)
_cell_angle_gamma                76.3505(14)
_cell_volume                     6062.41(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    32281
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      31.3030
_cell_measurement_theta_min      3.5580
_shelx_estimated_absorpt_T_max   .
_shelx_estimated_absorpt_T_min   .
_exptl_absorpt_coefficient_mu    0.399
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89795
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   .
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    .
_exptl_crystal_description       needle
_exptl_crystal_F_000             2792
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_special_details           .
_exptl_transmission_factor_max   .
_exptl_transmission_factor_min   .
_diffrn_reflns_av_R_equivalents  0.0494
_diffrn_reflns_av_unetI/netI     0.0387
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            124137
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        26.372
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         3.306
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.2833
_diffrn_detector_type            Ruby
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -59.00   44.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       17.1793  -38.0000  -60.0000 103

#__ type_ start__ end____ width___ exp.time_
  2 omega  -72.00  107.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       17.1793    0.0000 -180.0000 179

#__ type_ start__ end____ width___ exp.time_
  3 omega   35.00  107.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       17.1793  178.0000  -90.0000 72

#__ type_ start__ end____ width___ exp.time_
  4 omega  -25.00   59.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       17.1793  -99.0000   90.0000 84

#__ type_ start__ end____ width___ exp.time_
  5 omega  -25.00   24.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.2730  -99.0000  -90.0000 49

#__ type_ start__ end____ width___ exp.time_
  6 omega  -77.00  -21.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.2730  128.0000 -172.0000 56

#__ type_ start__ end____ width___ exp.time_
  7 omega   -9.00   27.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       17.1793   38.0000  -90.0000 36

#__ type_ start__ end____ width___ exp.time_
  8 omega   -9.00   93.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       17.1793   38.0000   30.0000 102

#__ type_ start__ end____ width___ exp.time_
  9 omega  -25.00   24.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.2730  -99.0000   30.0000 49

#__ type_ start__ end____ width___ exp.time_
 10 omega  -25.00   24.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.2730  -99.0000   90.0000 49

#__ type_ start__ end____ width___ exp.time_
 11 omega  -92.00   11.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.2730  -57.0000 -150.0000 103
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction: Xcalibur, Ruby, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0211383000
_diffrn_orient_matrix_UB_12      0.0078038000
_diffrn_orient_matrix_UB_13      -0.0320036000
_diffrn_orient_matrix_UB_21      -0.0370427000
_diffrn_orient_matrix_UB_22      0.0035846000
_diffrn_orient_matrix_UB_23      0.0182469000
_diffrn_orient_matrix_UB_31      -0.0023789000
_diffrn_orient_matrix_UB_32      0.0381370000
_diffrn_orient_matrix_UB_33      -0.0020921000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                19586
_reflns_number_total             24757
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.814
_refine_diff_density_min         -0.584
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_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     1806
_refine_ls_number_reflns         24757
_refine_ls_number_restraints     1056
_refine_ls_R_factor_all          0.0613
_refine_ls_R_factor_gt           0.0445
_refine_ls_restrained_S_all      1.173
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0521P)²+5.7877P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1066
_refine_ls_wR_factor_ref         0.1161
_refine_special_details          .
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C207-F201 \\sim C207-F202 \\sim C207-F203 \\sim C207-F301 \\sim C207-F302
\\sim C207-F303
 with sigma of 0.01
 F201-F202 \\sim F202-F203 \\sim F203-F201 \\sim F301-F302 \\sim F302-F303
\\sim F303-F301
 with sigma of 0.01
 C203-F201 \\sim C203-F202 \\sim C203-F203 \\sim C203-F301 \\sim C203-F302
\\sim C203-F303
 with sigma of 0.01
 C216-F210 \\sim C216-F211 \\sim C216-F212 \\sim C216-F310 \\sim C216-F311
\\sim C216-F312
 with sigma of 0.01
 F210-F211 \\sim F211-F212 \\sim F212-F210 \\sim F310-F311 \\sim F311-F312
\\sim F312-F310
 with sigma of 0.01
 C213-F210 \\sim C213-F211 \\sim C213-F212 \\sim C213-F310 \\sim C213-F311
\\sim C213-F312
 with sigma of 0.01
 C231-F219 \\sim C231-F220 \\sim C231-F221 \\sim C231-F319 \\sim C231-F320
\\sim C231-F321
 with sigma of 0.01
 F219-F220 \\sim F220-F221 \\sim F221-F219 \\sim F319-F320 \\sim F320-F321
\\sim F321-F319
 with sigma of 0.01
 C227-F219 \\sim C227-F220 \\sim C227-F221 \\sim C227-F319 \\sim C227-F320
\\sim C227-F321
 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
 C415-F407 \\sim C415-F408 \\sim C415-F409 \\sim C415-F507 \\sim C415-F508
\\sim C415-F509
 with sigma of 0.01
 F407-F408 \\sim F408-F409 \\sim F409-F407 \\sim F507-F508 \\sim F508-F509
\\sim F509-F507
 with sigma of 0.01
 C411-F407 \\sim C411-F408 \\sim C411-F409 \\sim C411-F507 \\sim C411-F508
\\sim C411-F509
 with sigma of 0.01
 C423-F413 \\sim C423-F414 \\sim C423-F415 \\sim C423-F513 \\sim C423-F514
\\sim C423-F515
 with sigma of 0.01
 F413-F414 \\sim F414-F415 \\sim F415-F413 \\sim F513-F514 \\sim F514-F515
\\sim F515-F513
 with sigma of 0.01
 C419-F413 \\sim C419-F414 \\sim C419-F415 \\sim C419-F513 \\sim C419-F514
\\sim C419-F515
 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
 C232-F222 \\sim C232-F223 \\sim C232-F224 \\sim C232-F322 \\sim C232-F323
\\sim C232-F324
 with sigma of 0.01
 F222-F223 \\sim F223-F224 \\sim F224-F222 \\sim F322-F323 \\sim F323-F324
\\sim F324-F322
 with sigma of 0.01
 C229-F222 \\sim C229-F223 \\sim C229-F224 \\sim C229-F322 \\sim C229-F323
\\sim C229-F324
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
F201 \\sim F202 \\sim F203 \\sim F204 \\sim F205 \\sim F206 \\sim F207 \\sim
F208 \\sim F209 \\sim F210 \\sim F211 \\sim F212 \\sim F213 \\sim F214 \\sim
F215 \\sim F216 \\sim F217 \\sim F218 \\sim F219 \\sim F220 \\sim F221 \\sim
F222 \\sim F223 \\sim F224 \\sim F301 \\sim F302 \\sim F303 \\sim F310 \\sim
F311 \\sim F312 \\sim F319 \\sim F320 \\sim F321 \\sim F322 \\sim F323 \\sim
F324 \\sim F401 \\sim F402 \\sim F403 \\sim F404 \\sim F405 \\sim F406 \\sim
F407 \\sim F408 \\sim F409 \\sim F410 \\sim F411 \\sim F412 \\sim F413 \\sim
F414 \\sim F415 \\sim F416 \\sim F417 \\sim F418 \\sim F419 \\sim F420 \\sim
F421 \\sim F422 \\sim F423 \\sim F424 \\sim F501 \\sim F502 \\sim F503 \\sim
F507 \\sim F508 \\sim F509 \\sim F513 \\sim F514 \\sim F515 \\sim F522 \\sim
F523 \\sim F524: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.02
Uanis(F201) \\sim Ueq, Uanis(F202) \\sim Ueq, Uanis(F203) \\sim Ueq,
Uanis(F204) \\sim Ueq, Uanis(F205) \\sim Ueq, Uanis(F206) \\sim Ueq,
Uanis(F207) \\sim Ueq, Uanis(F208) \\sim Ueq, Uanis(F209) \\sim Ueq,
Uanis(F210) \\sim Ueq, Uanis(F211) \\sim Ueq, Uanis(F212) \\sim Ueq,
Uanis(F213) \\sim Ueq, Uanis(F214) \\sim Ueq, Uanis(F215) \\sim Ueq,
Uanis(F216) \\sim Ueq, Uanis(F217) \\sim Ueq, Uanis(F218) \\sim Ueq,
Uanis(F219) \\sim Ueq, Uanis(F220) \\sim Ueq, Uanis(F221) \\sim Ueq,
Uanis(F222) \\sim Ueq, Uanis(F223) \\sim Ueq, Uanis(F224) \\sim Ueq,
Uanis(F301) \\sim Ueq, Uanis(F302) \\sim Ueq, Uanis(F303) \\sim Ueq,
Uanis(F310) \\sim Ueq, Uanis(F311) \\sim Ueq, Uanis(F312) \\sim Ueq,
Uanis(F319) \\sim Ueq, Uanis(F320) \\sim Ueq, Uanis(F321) \\sim Ueq,
Uanis(F322) \\sim Ueq, Uanis(F323) \\sim Ueq, Uanis(F324) \\sim Ueq,
Uanis(F401) \\sim Ueq, Uanis(F402) \\sim Ueq, Uanis(F403) \\sim Ueq,
Uanis(F404) \\sim Ueq, Uanis(F405) \\sim Ueq, Uanis(F406) \\sim Ueq,
Uanis(F407) \\sim Ueq, Uanis(F408) \\sim Ueq, Uanis(F409) \\sim Ueq,
Uanis(F410) \\sim Ueq, Uanis(F411) \\sim Ueq, Uanis(F412) \\sim Ueq,
Uanis(F413) \\sim Ueq, Uanis(F414) \\sim Ueq, Uanis(F415) \\sim Ueq,
Uanis(F416) \\sim Ueq, Uanis(F417) \\sim Ueq, Uanis(F418) \\sim Ueq,
Uanis(F419) \\sim Ueq, Uanis(F420) \\sim Ueq, Uanis(F421) \\sim Ueq,
Uanis(F422) \\sim Ueq, Uanis(F423) \\sim Ueq, Uanis(F424) \\sim Ueq,
Uanis(F501) \\sim Ueq, Uanis(F502) \\sim Ueq, Uanis(F503) \\sim Ueq,
Uanis(F507) \\sim Ueq, Uanis(F508) \\sim Ueq, Uanis(F509) \\sim Ueq,
Uanis(F513) \\sim Ueq, Uanis(F514) \\sim Ueq, Uanis(F515) \\sim Ueq,
Uanis(F522) \\sim Ueq, Uanis(F523) \\sim Ueq, Uanis(F524) \\sim Ueq: with sigma
of 0.005 and sigma for terminal atoms of 0.02
Uanis(F323) = Uanis(F222)
Uanis(F324) = Uanis(F223)
Uanis(F224) = Uanis(F322)
Uanis(F301) = Uanis(F201)
4. Others
 Sof(F310)=Sof(F311)=Sof(F312)=1-FVAR(1)
 Sof(F210)=Sof(F211)=Sof(F212)=FVAR(1)
 Sof(F301)=Sof(F302)=Sof(F303)=1-FVAR(2)
 Sof(F201)=Sof(F202)=Sof(F203)=FVAR(2)
 Sof(F319)=Sof(F320)=Sof(F321)=1-FVAR(3)
 Sof(F219)=Sof(F220)=Sof(F221)=FVAR(3)
 Sof(F513)=Sof(F514)=Sof(F515)=1-FVAR(4)
 Sof(F413)=Sof(F414)=Sof(F415)=FVAR(4)
 Sof(F522)=Sof(F523)=Sof(F524)=1-FVAR(5)
 Sof(F422)=Sof(F423)=Sof(F424)=FVAR(5)
 Fixed Sof: F222(0.5) F223(0.5) F224(0.5) F322(0.5) F323(0.5) F324(0.5)
 F401(0.5) F402(0.5) F403(0.5) F407(0.5) F408(0.5) F409(0.5) F501(0.5)
 F502(0.5) F503(0.5) F507(0.5) F508(0.5) F509(0.5)
5.a Ternary CH refined with riding coordinates:
 C11(H11), C14(H14), C24(H24), C27(H27), C110(H110), C113(H113), C123(H123),
 C126(H126)
5.b Aromatic/amide H refined with riding coordinates:
 C202(H202), C204(H204), C206(H206), C210(H210), C212(H212), C214(H214),
 C218(H218), C220(H220), C222(H222), C226(H226), C228(H228), C230(H230),
 C402(H402), C404(H404), C406(H406), C410(H410), C412(H412), C414(H414),
 C418(H418), C420(H420), C422(H422), C426(H426), C428(H428), C430(H430)
5.c Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C15(H15A,H15B,H15C), C16(H16A,H16B,
 H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C25(H25A,H25B,H25C), C26(H26A,
 H26B,H26C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C),
 C31(H31A,H31B,H31C), C111(H11A,H11B,H11C), C112(H11D,H11E,H11F), C114(H11G,
 H11H,H11I), C115(H11J,H11K,H11L), C116(H11M,H11N,H11O), C117(H11P,H11Q,H11R),
 C124(H12D,H12E,H12F), C125(H12G,H12H,H12I), C127(H12J,H12K,H12L), C128(H12M,
 H12N,H12O), C129(H12P,H12Q,H12R), C130(H13D,H13E,H13F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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 0.14620(2) 0.28080(2) 0.80574(2) 0.02575(6) Uani 1 1 d . . . . .
O3 O 0.1183(2) 0.38155(15) 0.91087(15) 0.0783(9) Uani 1 1 d . . . . .
O5 O -0.02543(14) 0.33673(14) 0.75400(14) 0.0592(7) Uani 1 1 d . . . . .
N7 N 0.19798(13) 0.15775(11) 0.71401(11) 0.0272(5) Uani 1 1 d . . . . .
N10 N 0.17981(14) 0.26738(12) 0.65276(12) 0.0324(5) Uani 1 1 d . . . . .
N20 N 0.33189(14) 0.23284(12) 0.83079(12) 0.0305(5) Uani 1 1 d . . . . .
N23 N 0.26832(13) 0.17443(12) 0.91080(11) 0.0272(5) Uani 1 1 d . . . . .
C2 C 0.1271(2) 0.34077(17) 0.87459(17) 0.0442(8) Uani 1 1 d . . . . .
C4 C 0.03961(18) 0.31756(16) 0.77120(16) 0.0363(7) Uani 1 1 d . . . . .
C6 C 0.17684(16) 0.23010(14) 0.71906(14) 0.0265(5) Uani 1 1 d . . . . .
C8 C 0.21444(18) 0.14951(16) 0.64529(15) 0.0361(7) Uani 1 1 d . . . . .
C9 C 0.20277(19) 0.21812(17) 0.60675(15) 0.0388(7) Uani 1 1 d . . . . .
C11 C 0.20523(17) 0.09837(14) 0.77613(14) 0.0294(6) Uani 1 1 d . . . . .
H11 H 0.1853 0.1229 0.8166 0.035 Uiso 1 1 calc R . . . .
C12 C 0.1529(2) 0.04466(16) 0.77203(16) 0.0400(7) Uani 1 1 d . . . . .
H12A H 0.0984 0.0722 0.7574 0.060 Uiso 1 1 calc GR . . . .
H12B H 0.1508 0.0138 0.8179 0.060 Uiso 1 1 calc GR . . . .
H12C H 0.1759 0.0134 0.7382 0.060 Uiso 1 1 calc GR . . . .
C13 C 0.29313(18) 0.05914(16) 0.79142(16) 0.0385(7) Uani 1 1 d . . . . .
H13A H 0.3151 0.0339 0.7531 0.058 Uiso 1 1 calc GR . . . .
H13B H 0.2967 0.0230 0.8348 0.058 Uiso 1 1 calc GR . . . .
H13C H 0.3241 0.0953 0.7962 0.058 Uiso 1 1 calc GR . . . .
C14 C 0.15890(19) 0.34923(15) 0.63522(16) 0.0380(7) Uani 1 1 d . . . . .
H14 H 0.1488 0.3671 0.6804 0.046 Uiso 1 1 calc R . . . .
C15 C 0.0809(2) 0.37808(17) 0.59409(18) 0.0456(8) Uani 1 1 d . . . . .
H15A H 0.0889 0.3648 0.5478 0.068 Uiso 1 1 calc GR . . . .
H15B H 0.0648 0.4318 0.5893 0.068 Uiso 1 1 calc GR . . . .
H15C H 0.0387 0.3562 0.6186 0.068 Uiso 1 1 calc GR . . . .
C16 C 0.2275(2) 0.3809(2) 0.6004(2) 0.0572(10) Uani 1 1 d . . . . .
H16A H 0.2774 0.3578 0.6268 0.086 Uiso 1 1 calc GR . . . .
H16B H 0.2150 0.4342 0.5991 0.086 Uiso 1 1 calc GR . . . .
H16C H 0.2344 0.3711 0.5528 0.086 Uiso 1 1 calc GR . . . .
C17 C 0.2360(2) 0.07734(18) 0.62039(18) 0.0533(9) Uani 1 1 d . . . . .
H17A H 0.2796 0.0435 0.6494 0.080 Uiso 1 1 calc GR . . . .
H17B H 0.2539 0.0854 0.5719 0.080 Uiso 1 1 calc GR . . . .
H17C H 0.1888 0.0560 0.6236 0.080 Uiso 1 1 calc GR . . . .
C18 C 0.2097(3) 0.2400(2) 0.52955(17) 0.0587(10) Uani 1 1 d . . . . .
H18A H 0.1587 0.2721 0.5107 0.088 Uiso 1 1 calc GR . . . .
H18B H 0.2222 0.1957 0.5084 0.088 Uiso 1 1 calc GR . . . .
H18C H 0.2529 0.2663 0.5190 0.088 Uiso 1 1 calc GR . . . .
C19 C 0.25699(16) 0.22681(14) 0.85231(14) 0.0275(6) Uani 1 1 d . . . . .
C21 C 0.39036(17) 0.18369(15) 0.87527(15) 0.0332(6) Uani 1 1 d . . . . .
C22 C 0.35074(17) 0.14694(15) 0.92544(15) 0.0312(6) Uani 1 1 d . . . . .
C24 C 0.34491(19) 0.28232(16) 0.76595(16) 0.0400(7) Uani 1 1 d . . . . .
H24 H 0.2904 0.3106 0.7480 0.048 Uiso 1 1 calc R . . . .
C25 C 0.3904(3) 0.3388(2) 0.7779(2) 0.0674(11) Uani 1 1 d . . . . .
H25A H 0.3669 0.3612 0.8175 0.101 Uiso 1 1 calc GR . . . .
H25B H 0.3865 0.3772 0.7361 0.101 Uiso 1 1 calc GR . . . .
H25C H 0.4471 0.3145 0.7877 0.101 Uiso 1 1 calc GR . . . .
C26 C 0.3828(2) 0.2369(2) 0.71108(18) 0.0539(9) Uani 1 1 d . . . . .
H26A H 0.4370 0.2087 0.7263 0.081 Uiso 1 1 calc GR . . . .
H26B H 0.3863 0.2700 0.6667 0.081 Uiso 1 1 calc GR . . . .
H26C H 0.3495 0.2030 0.7051 0.081 Uiso 1 1 calc GR . . . .
C27 C 0.19984(17) 0.15819(15) 0.95509(14) 0.0298(6) Uani 1 1 d . . . . .
H27 H 0.1497 0.1833 0.9276 0.036 Uiso 1 1 calc R . . . .
C28 C 0.1949(2) 0.19287(18) 1.01997(16) 0.0429(7) Uani 1 1 d . . . . .
H28A H 0.2415 0.1679 1.0500 0.064 Uiso 1 1 calc GR . . . .
H28B H 0.1453 0.1877 1.0453 0.064 Uiso 1 1 calc GR . . . .
H28C H 0.1947 0.2453 1.0062 0.064 Uiso 1 1 calc GR . . . .
C29 C 0.19964(19) 0.07681(16) 0.97267(15) 0.0374(7) Uani 1 1 d . . . . .
H29A H 0.2085 0.0557 0.9302 0.056 Uiso 1 1 calc GR . . . .
H29B H 0.1476 0.0711 0.9929 0.056 Uiso 1 1 calc GR . . . .
H29C H 0.2427 0.0512 1.0062 0.056 Uiso 1 1 calc GR . . . .
C30 C 0.47940(18) 0.17633(18) 0.86764(19) 0.0448(8) Uani 1 1 d . . . . .
H30A H 0.4962 0.1657 0.8214 0.067 Uiso 1 1 calc GR . . . .
H30B H 0.5076 0.1360 0.9033 0.067 Uiso 1 1 calc GR . . . .
H30C H 0.4926 0.2225 0.8732 0.067 Uiso 1 1 calc GR . . . .
C31 C 0.38455(19) 0.08485(16) 0.98256(16) 0.0401(7) Uani 1 1 d . . . . .
H31A H 0.3568 0.0934 1.0261 0.060 Uiso 1 1 calc GR . . . .
H31B H 0.4422 0.0815 0.9877 0.060 Uiso 1 1 calc GR . . . .
H31C H 0.3769 0.0387 0.9715 0.060 Uiso 1 1 calc GR . . . .
Rh10 Rh 0.72378(2) 0.37003(2) 0.27100(2) 0.03311(7) Uani 1 1 d . . . . .
O102 O 0.6119(2) 0.44887(16) 0.37075(17) 0.0828(10) Uani 1 1 d . . . . .
O104 O 0.7960(2) 0.50262(15) 0.23311(18) 0.0818(9) Uani 1 1 d . . . . .
N106 N 0.77460(15) 0.34607(13) 0.12197(13) 0.0392(6) Uani 1 1 d . . . . .
N109 N 0.84904(14) 0.26073(12) 0.19587(12) 0.0306(5) Uani 1 1 d . . . . .
N119 N 0.71058(15) 0.23123(13) 0.37643(12) 0.0338(5) Uani 1 1 d . . . . .
N122 N 0.64176(15) 0.23738(14) 0.28484(13) 0.0367(6) Uani 1 1 d . . . . .
C101 C 0.6557(2) 0.41787(18) 0.33538(19) 0.0489(8) Uani 1 1 d . . . . .
C103 C 0.7673(2) 0.45317(18) 0.2440(2) 0.0510(9) Uani 1 1 d . . . . .
C105 C 0.78691(17) 0.32117(15) 0.19133(15) 0.0331(6) Uani 1 1 d . . . . .
C107 C 0.8290(2) 0.30205(18) 0.08371(16) 0.0431(7) Uani 1 1 d . . . . .
C108 C 0.87515(19) 0.24860(16) 0.12981(16) 0.0397(7) Uani 1 1 d . . . . .
C110 C 0.7125(2) 0.4138(2) 0.09427(19) 0.0610(11) Uani 1 1 d . . . . .
H110 H 0.6790 0.4280 0.1348 0.073 Uiso 1 1 calc R . . . .
C111 C 0.7506(3) 0.4775(2) 0.0650(2) 0.0884(17) Uani 1 1 d . . . . .
H11A H 0.7895 0.4817 0.0986 0.133 Uiso 1 1 calc GR . . . .
H11B H 0.7086 0.5233 0.0560 0.133 Uiso 1 1 calc GR . . . .
H11C H 0.7783 0.4688 0.0214 0.133 Uiso 1 1 calc GR . . . .
C112 C 0.6556(3) 0.3994(3) 0.0429(2) 0.0909(17) Uani 1 1 d . . . . .
H11D H 0.6851 0.3893 0.0005 0.136 Uiso 1 1 calc GR . . . .
H11E H 0.6111 0.4430 0.0313 0.136 Uiso 1 1 calc GR . . . .
H11F H 0.6341 0.3569 0.0641 0.136 Uiso 1 1 calc GR . . . .
C113 C 0.88018(17) 0.21556(14) 0.26324(15) 0.0301(6) Uani 1 1 d . . . . .
H113 H 0.8489 0.2401 0.3001 0.036 Uiso 1 1 calc R . . . .
C114 C 0.96813(19) 0.21342(18) 0.27496(19) 0.0464(8) Uani 1 1 d . . . . .
H11G H 1.0021 0.1816 0.2460 0.070 Uiso 1 1 calc GR . . . .
H11H H 0.9820 0.1939 0.3241 0.070 Uiso 1 1 calc GR . . . .
H11I H 0.9770 0.2634 0.2624 0.070 Uiso 1 1 calc GR . . . .
C115 C 0.8633(2) 0.13913(16) 0.27264(17) 0.0422(7) Uani 1 1 d . . . . .
H11J H 0.8055 0.1437 0.2666 0.063 Uiso 1 1 calc GR . . . .
H11K H 0.8800 0.1120 0.3194 0.063 Uiso 1 1 calc GR . . . .
H11L H 0.8935 0.1125 0.2380 0.063 Uiso 1 1 calc GR . . . .
C116 C 0.8342(3) 0.3154(2) 0.00581(18) 0.0621(11) Uani 1 1 d . . . . .
H11M H 0.7884 0.3025 -0.0134 0.093 Uiso 1 1 calc GR . . . .
H11N H 0.8845 0.2848 -0.0084 0.093 Uiso 1 1 calc GR . . . .
H11O H 0.8329 0.3675 -0.0117 0.093 Uiso 1 1 calc GR . . . .
C117 C 0.9443(2) 0.18791(19) 0.11552(19) 0.0590(10) Uani 1 1 d . . . . .
H11P H 0.9925 0.1900 0.1398 0.089 Uiso 1 1 calc GR . . . .
H11Q H 0.9546 0.1940 0.0654 0.089 Uiso 1 1 calc GR . . . .
H11R H 0.9310 0.1402 0.1320 0.089 Uiso 1 1 calc GR . . . .
C118 C 0.68876(17) 0.27289(15) 0.31320(14) 0.0313(6) Uani 1 1 d . . . . .
C120 C 0.6778(2) 0.16889(17) 0.38778(17) 0.0430(7) Uani 1 1 d . . . . .
C121 C 0.6349(2) 0.17321(18) 0.33072(18) 0.0451(8) Uani 1 1 d . . . . .
C123 C 0.7594(2) 0.25381(18) 0.42598(15) 0.0402(7) Uani 1 1 d . . . . .
H123 H 0.7773 0.2979 0.4001 0.048 Uiso 1 1 calc R . . . .
C124 C 0.7080(3) 0.2787(2) 0.48612(19) 0.0643(11) Uani 1 1 d . . . . .
H12D H 0.6593 0.3153 0.4679 0.096 Uiso 1 1 calc GR . . . .
H12E H 0.7388 0.3007 0.5140 0.096 Uiso 1 1 calc GR . . . .
H12F H 0.6928 0.2362 0.5153 0.096 Uiso 1 1 calc GR . . . .
C125 C 0.8356(2) 0.1956(2) 0.45075(18) 0.0519(9) Uani 1 1 d . . . . .
H12G H 0.8217 0.1571 0.4867 0.078 Uiso 1 1 calc GR . . . .
H12H H 0.8732 0.2185 0.4700 0.078 Uiso 1 1 calc GR . . . .
H12I H 0.8608 0.1736 0.4114 0.078 Uiso 1 1 calc GR . . . .
C126 C 0.6043(2) 0.2669(2) 0.21539(17) 0.0475(8) Uani 1 1 d . . . . .
H126 H 0.6205 0.3143 0.1980 0.057 Uiso 1 1 calc R . . . .
C127 C 0.5125(2) 0.2861(3) 0.2195(2) 0.0678(11) Uani 1 1 d . . . . .
H12J H 0.4933 0.2407 0.2330 0.102 Uiso 1 1 calc GR . . . .
H12K H 0.4899 0.3122 0.1740 0.102 Uiso 1 1 calc GR . . . .
H12L H 0.4952 0.3177 0.2542 0.102 Uiso 1 1 calc GR . . . .
C128 C 0.6376(3) 0.2164(3) 0.1638(2) 0.0694(12) Uani 1 1 d . . . . .
H12M H 0.6965 0.2080 0.1624 0.104 Uiso 1 1 calc GR . . . .
H12N H 0.6154 0.2395 0.1174 0.104 Uiso 1 1 calc GR . . . .
H12O H 0.6225 0.1692 0.1784 0.104 Uiso 1 1 calc GR . . . .
C129 C 0.6925(3) 0.1097(2) 0.4515(2) 0.0665(11) Uani 1 1 d . . . . .
H12P H 0.7490 0.0827 0.4529 0.100 Uiso 1 1 calc GR . . . .
H12Q H 0.6578 0.0756 0.4502 0.100 Uiso 1 1 calc GR . . . .
H12R H 0.6802 0.1321 0.4931 0.100 Uiso 1 1 calc GR . . . .
C130 C 0.5878(3) 0.1197(2) 0.3156(2) 0.0670(11) Uani 1 1 d . . . . .
H13D H 0.5317 0.1458 0.3053 0.101 Uiso 1 1 calc GR . . . .
H13E H 0.5899 0.0803 0.3562 0.101 Uiso 1 1 calc GR . . . .
H13F H 0.6114 0.0984 0.2754 0.101 Uiso 1 1 calc GR . . . .
F201 F 0.20683(15) -0.02843(16) 0.16721(15) 0.0735(9) Uani 0.883(3) 1 d D U P A
1
F202 F 0.09901(17) 0.04795(11) 0.13780(12) 0.0567(8) Uani 0.883(3) 1 d D U P A
1
F203 F 0.0991(3) -0.04721(17) 0.21503(14) 0.0918(13) Uani 0.883(3) 1 d D U P A
1
F204 F 0.1151(2) -0.01811(12) 0.46128(12) 0.0921(9) Uani 1 1 d . U . . .
F205 F 0.02375(16) 0.0765(2) 0.43861(14) 0.1294(15) Uani 1 1 d . U . . .
F206 F 0.1310(2) 0.08053(17) 0.48160(11) 0.1018(11) Uani 1 1 d . U . . .
F207 F 0.06625(17) 0.43125(14) 0.04896(11) 0.0806(8) Uani 1 1 d . U . . .
F208 F 0.02764(13) 0.33241(11) 0.05547(10) 0.0597(5) Uani 1 1 d . U . . .
F209 F -0.05191(14) 0.42492(15) 0.08590(13) 0.0842(8) Uani 1 1 d . U . . .
F210 F -0.0193(6) 0.4773(3) 0.3226(3) 0.129(3) Uani 0.649(9) 1 d D U P B 1
F211 F -0.0567(4) 0.3794(5) 0.3568(4) 0.120(3) Uani 0.649(9) 1 d D U P B 1
F212 F 0.0510(3) 0.3932(4) 0.3960(2) 0.089(2) Uani 0.649(9) 1 d D U P B 1
F213 F 0.45466(12) 0.00486(9) 0.13612(10) 0.0500(5) Uani 1 1 d . U . . .
F214 F 0.51260(11) 0.02852(9) 0.22063(9) 0.0443(4) Uani 1 1 d . U . . .
F215 F 0.55180(12) 0.05877(10) 0.11612(12) 0.0635(6) Uani 1 1 d . U . . .
F216 F 0.44624(19) 0.29885(12) -0.00936(14) 0.1033(11) Uani 1 1 d . U . . .
F217 F 0.38371(17) 0.37602(10) 0.05070(10) 0.0690(7) Uani 1 1 d . U . . .
F218 F 0.32213(19) 0.32980(15) -0.01247(13) 0.0967(10) Uani 1 1 d . U . . .
F219 F 0.4661(4) 0.0576(2) 0.4392(2) 0.0847(19) Uani 0.598(7) 1 d D U P C 1
F220 F 0.3876(3) 0.0917(4) 0.5178(4) 0.146(4) Uani 0.598(7) 1 d D U P C 1
F221 F 0.4966(3) 0.1276(3) 0.4969(3) 0.090(2) Uani 0.598(7) 1 d D U P C 1
F222 F 0.3637(5) 0.4018(4) 0.4330(3) 0.0599(14) Uani 0.5 1 d D U P D 1
F223 F 0.4465(3) 0.3952(4) 0.3489(4) 0.100(2) Uani 0.5 1 d D U P D 1
F224 F 0.3182(4) 0.4385(3) 0.3298(3) 0.105(2) Uani 0.5 1 d D U P D 1
F301 F 0.0578(4) 0.0121(10) 0.1844(9) 0.0735(9) Uani 0.117(3) 1 d D U P A 2
F302 F 0.1669(11) -0.0655(3) 0.2104(7) 0.055(4) Uani 0.117(3) 1 d D U P A 2
F303 F 0.1642(12) 0.0277(9) 0.1319(4) 0.077(5) Uani 0.117(3) 1 d D U P A 2
F310 F -0.0024(10) 0.3539(4) 0.3933(5) 0.127(5) Uani 0.351(9) 1 d D U P B 2
F311 F 0.0573(5) 0.4397(8) 0.3685(7) 0.123(4) Uani 0.351(9) 1 d D U P B 2
F312 F -0.0565(5) 0.4527(6) 0.3271(5) 0.084(3) Uani 0.351(9) 1 d D U P B 2
F319 F 0.4081(5) 0.1387(4) 0.5374(2) 0.085(3) Uani 0.402(7) 1 d D U P C 2
F320 F 0.5074(3) 0.1064(6) 0.4772(4) 0.100(4) Uani 0.402(7) 1 d D U P C 2
F321 F 0.4051(6) 0.0591(3) 0.4798(4) 0.097(4) Uani 0.402(7) 1 d D U P C 2
F322 F 0.3592(4) 0.4297(3) 0.3086(3) 0.105(2) Uani 0.5 1 d D U P D 2
F323 F 0.3447(5) 0.4143(4) 0.4214(3) 0.0599(14) Uani 0.5 1 d D U P D 2
F324 F 0.4587(3) 0.3761(4) 0.3774(4) 0.100(2) Uani 0.5 1 d D U P D 2
C201 C 0.20419(15) 0.14422(13) 0.27954(13) 0.0230(5) Uani 1 1 d . . . . .
C202 C 0.19078(16) 0.10307(13) 0.23092(13) 0.0256(5) Uani 1 1 d . . . . .
H202 H 0.2101 0.1139 0.1848 0.031 Uiso 1 1 calc R . . . .
C203 C 0.15011(16) 0.04669(13) 0.24773(14) 0.0274(6) Uani 1 1 d D . . . .
C204 C 0.12116(17) 0.02909(14) 0.31426(14) 0.0303(6) Uani 1 1 d . . . . .
H204 H 0.0936 -0.0095 0.3259 0.036 Uiso 1 1 calc R . . . .
C205 C 0.13342(17) 0.06941(13) 0.36362(13) 0.0275(6) Uani 1 1 d . . . . .
C206 C 0.17357(16) 0.12573(13) 0.34618(13) 0.0250(5) Uani 1 1 d . . . . .
H206 H 0.1805 0.1528 0.3808 0.030 Uiso 1 1 calc R . . . .
C207 C 0.13721(18) 0.00531(14) 0.19299(15) 0.0364(7) Uani 1 1 d D . . . .
C208 C 0.1006(2) 0.05232(16) 0.43535(16) 0.0388(7) Uani 1 1 d . . . . .
C209 C 0.16386(16) 0.28523(13) 0.23937(13) 0.0238(5) Uani 1 1 d . . . . .
C210 C 0.12763(16) 0.30819(13) 0.17394(13) 0.0257(5) Uani 1 1 d . . . . .
H210 H 0.1518 0.2853 0.1366 0.031 Uiso 1 1 calc R . . . .
C211 C 0.05714(17) 0.36360(14) 0.16129(15) 0.0304(6) Uani 1 1 d . . . . .
C212 C 0.01906(18) 0.39689(15) 0.21483(16) 0.0367(7) Uani 1 1 d . . . . .
H212 H -0.0287 0.4349 0.2064 0.044 Uiso 1 1 calc R . . . .
C213 C 0.05202(18) 0.37351(15) 0.28050(15) 0.0358(7) Uani 1 1 d D . . . .
C214 C 0.12338(17) 0.31938(14) 0.29247(14) 0.0293(6) Uani 1 1 d . . . . .
H214 H 0.1453 0.3052 0.3382 0.035 Uiso 1 1 calc R . . . .
C215 C 0.0247(2) 0.38843(17) 0.08880(17) 0.0429(7) Uani 1 1 d . . . . .
C216 C 0.0099(2) 0.40531(19) 0.34006(19) 0.0642(11) Uani 1 1 d D . . . .
C217 C 0.30811(15) 0.20645(13) 0.19379(13) 0.0225(5) Uani 1 1 d . . . . .
C218 C 0.36574(16) 0.13918(13) 0.19689(13) 0.0244(5) Uani 1 1 d . . . . .
H218 H 0.3619 0.0991 0.2330 0.029 Uiso 1 1 calc R . . . .
C219 C 0.42766(16) 0.12939(13) 0.14922(13) 0.0253(5) Uani 1 1 d . . . . .
C220 C 0.43530(16) 0.18592(14) 0.09461(14) 0.0265(5) Uani 1 1 d . . . . .
H220 H 0.4776 0.1791 0.0617 0.032 Uiso 1 1 calc R . . . .
C221 C 0.37917(16) 0.25237(13) 0.09001(13) 0.0261(5) Uani 1 1 d . . . . .
C222 C 0.31770(16) 0.26267(13) 0.13875(13) 0.0237(5) Uani 1 1 d . . . . .
H222 H 0.2810 0.3094 0.1345 0.028 Uiso 1 1 calc R . . . .
C223 C 0.48657(17) 0.05589(14) 0.15568(15) 0.0322(6) Uani 1 1 d . . . . .
C224 C 0.38427(19) 0.31387(15) 0.03092(15) 0.0363(7) Uani 1 1 d . . . . .
C225 C 0.29732(16) 0.22835(14) 0.31978(13) 0.0273(6) Uani 1 1 d . . . . .
C226 C 0.33902(17) 0.17025(16) 0.36976(14) 0.0333(6) Uani 1 1 d . . . . .
H226 H 0.3318 0.1220 0.3708 0.040 Uiso 1 1 calc R . . . .
C227 C 0.39074(19) 0.18110(18) 0.41799(16) 0.0428(7) Uani 1 1 d D . . . .
C228 C 0.4029(2) 0.2509(2) 0.41790(16) 0.0503(9) Uani 1 1 d . . . . .
H228 H 0.4381 0.2585 0.4508 0.060 Uiso 1 1 calc R . . . .
C229 C 0.3627(2) 0.30918(18) 0.36889(15) 0.0443(8) Uani 1 1 d D . . . .
C230 C 0.31091(18) 0.29837(16) 0.32085(14) 0.0334(6) Uani 1 1 d . . . . .
H230 H 0.2840 0.3394 0.2879 0.040 Uiso 1 1 calc R . . . .
C231 C 0.4311(2) 0.1181(2) 0.47132(19) 0.0690(12) Uani 1 1 d D . . . .
C232 C 0.3757(2) 0.3844(2) 0.36897(16) 0.0662(12) Uani 1 1 d D . . . .
B200 B 0.24323(18) 0.21629(15) 0.25748(15) 0.0225(6) Uani 1 1 d . . . . .
F401 F 0.5449(3) 0.6020(3) 0.3885(3) 0.0547(15) Uani 0.5 1 d D U P E 1
F402 F 0.4639(3) 0.6059(3) 0.4727(3) 0.081(3) Uani 0.5 1 d D U P E 1
F403 F 0.5495(3) 0.6744(2) 0.4549(3) 0.0626(12) Uani 0.5 1 d D U P E 1
F404 F 0.44878(18) 0.92453(12) 0.34609(17) 0.1026(11) Uani 1 1 d . U . . .
F405 F 0.3265(2) 0.94065(12) 0.37141(15) 0.1053(11) Uani 1 1 d . U . . .
F406 F 0.36080(16) 0.95355(10) 0.26750(11) 0.0712(7) Uani 1 1 d . U . . .
F407 F 0.1589(5) 0.5033(3) 0.4290(4) 0.088(3) Uani 0.5 1 d D U P F 1
F408 F 0.2387(3) 0.5341(3) 0.4889(4) 0.084(2) Uani 0.5 1 d D U P F 1
F409 F 0.1149(4) 0.5542(4) 0.5137(4) 0.102(4) Uani 0.5 1 d D U P F 1
F410 F -0.02195(13) 0.80650(11) 0.45037(11) 0.0624(6) Uani 1 1 d . U . . .
F411 F 0.04995(14) 0.87784(10) 0.40145(13) 0.0670(6) Uani 1 1 d . U . . .
F412 F -0.02916(14) 0.84180(16) 0.34116(12) 0.0877(9) Uani 1 1 d . U . . .
F413 F 0.5311(3) 0.4947(6) 0.2044(3) 0.107(3) Uani 0.562(13) 1 d D U P G 1
F414 F 0.5152(4) 0.5751(3) 0.1140(4) 0.080(2) Uani 0.562(13) 1 d D U P G 1
F415 F 0.4949(4) 0.4713(5) 0.1105(6) 0.103(3) Uani 0.562(13) 1 d D U P G 1
F416 F 0.1781(2) 0.46160(16) 0.21606(13) 0.1024(11) Uani 1 1 d . U . . .
F417 F 0.13258(13) 0.54463(11) 0.13135(15) 0.0752(7) Uani 1 1 d . U . . .
F418 F 0.22236(15) 0.45244(14) 0.11571(16) 0.0883(9) Uani 1 1 d . U . . .
F419 F 0.37642(11) 0.80989(10) 0.00598(9) 0.0497(5) Uani 1 1 d . U . . .
F420 F 0.35081(11) 0.91521(10) 0.03638(10) 0.0483(5) Uani 1 1 d . U . . .
F421 F 0.28493(12) 0.89881(11) -0.04800(9) 0.0517(5) Uani 1 1 d . U . . .
F422 F 0.01176(17) 0.9153(2) 0.0262(2) 0.0799(14) Uani 0.806(6) 1 d D U P H 1
F423 F 0.00347(15) 0.80831(17) 0.0679(2) 0.0599(10) Uani 0.806(6) 1 d D U P H 1
F424 F -0.01307(18) 0.8841(3) 0.13511(18) 0.0814(15) Uani 0.806(6) 1 d D U P H
1
F501 F 0.4924(4) 0.6655(3) 0.4911(2) 0.0760(15) Uani 0.5 1 d D U P E 2
F502 F 0.5641(3) 0.6236(4) 0.4090(3) 0.098(3) Uani 0.5 1 d D U P E 2
F503 F 0.4611(4) 0.5860(3) 0.4459(3) 0.073(2) Uani 0.5 1 d D U P E 2
F507 F 0.2061(5) 0.5576(4) 0.5189(3) 0.109(3) Uani 0.5 1 d D U P F 2
F508 F 0.0951(4) 0.5452(4) 0.4894(4) 0.083(3) Uani 0.5 1 d D U P F 2
F509 F 0.1992(5) 0.5000(3) 0.4377(4) 0.103(4) Uani 0.5 1 d D U P F 2
F513 F 0.5061(5) 0.5532(7) 0.0901(5) 0.115(4) Uani 0.438(13) 1 d D U P G 2
F514 F 0.5064(4) 0.4495(3) 0.1522(7) 0.071(3) Uani 0.438(13) 1 d D U P G 2
F515 F 0.5354(4) 0.5307(6) 0.1962(6) 0.090(3) Uani 0.438(13) 1 d D U P G 2
F522 F -0.0139(5) 0.8448(8) 0.1363(6) 0.080(5) Uani 0.194(6) 1 d D U P H 2
F523 F 0.0055(5) 0.9405(3) 0.0743(9) 0.062(4) Uani 0.194(6) 1 d D U P H 2
F524 F 0.0064(6) 0.8479(10) 0.0294(7) 0.086(5) Uani 0.194(6) 1 d D U P H 2
C401 C 0.33344(16) 0.73789(13) 0.28847(13) 0.0242(5) Uani 1 1 d . . . . .
C402 C 0.38690(17) 0.68568(14) 0.33523(13) 0.0286(6) Uani 1 1 d . . . . .
H402 H 0.3887 0.6349 0.3376 0.034 Uiso 1 1 calc R . . . .
C403 C 0.43758(17) 0.70548(14) 0.37834(13) 0.0306(6) Uani 1 1 d D . . . .
C404 C 0.43671(17) 0.77902(15) 0.37678(14) 0.0300(6) Uani 1 1 d . . . . .
H404 H 0.4707 0.7928 0.4066 0.036 Uiso 1 1 calc R . . . .
C405 C 0.38480(17) 0.83180(14) 0.33045(14) 0.0277(6) Uani 1 1 d . . . . .
C406 C 0.33451(16) 0.81185(14) 0.28687(13) 0.0254(5) Uani 1 1 d . . . . .
H406 H 0.3001 0.8493 0.2553 0.030 Uiso 1 1 calc R . . . .
C407 C 0.49363(19) 0.64636(16) 0.42700(15) 0.0466(8) Uani 1 1 d D . . . .
C408 C 0.3809(2) 0.91191(16) 0.32854(16) 0.0400(7) Uani 1 1 d . . . . .
C409 C 0.19817(16) 0.70433(13) 0.31079(13) 0.0252(5) Uani 1 1 d . . . . .
C410 C 0.20271(18) 0.63653(14) 0.35642(14) 0.0312(6) Uani 1 1 d . . . . .
H410 H 0.2413 0.5942 0.3475 0.037 Uiso 1 1 calc R . . . .
C411 C 0.15297(18) 0.62941(15) 0.41372(14) 0.0356(7) Uani 1 1 d D . . . .
C412 C 0.09406(18) 0.68866(16) 0.42771(14) 0.0333(6) Uani 1 1 d . . . . .
H412 H 0.0593 0.6834 0.4665 0.040 Uiso 1 1 calc R . . . .
C413 C 0.08725(17) 0.75576(15) 0.38346(14) 0.0291(6) Uani 1 1 d . . . . .
C414 C 0.13898(16) 0.76357(14) 0.32714(13) 0.0257(5) Uani 1 1 d . . . . .
H414 H 0.1339 0.8108 0.2987 0.031 Uiso 1 1 calc R . . . .
C415 C 0.1644(2) 0.55678(18) 0.46287(16) 0.0537(9) Uani 1 1 d D . . . .
C416 C 0.02212(19) 0.82029(17) 0.39421(15) 0.0377(7) Uani 1 1 d . . . . .
C417 C 0.29644(16) 0.63759(13) 0.21863(13) 0.0248(5) Uani 1 1 d . . . . .
C418 C 0.37591(17) 0.61030(13) 0.20028(14) 0.0280(6) Uani 1 1 d . . . . .
H418 H 0.4160 0.6344 0.2097 0.034 Uiso 1 1 calc R . . . .
C419 C 0.39854(17) 0.54871(14) 0.16850(14) 0.0323(6) Uani 1 1 d D . . . .
C420 C 0.34203(18) 0.51200(14) 0.15360(15) 0.0331(6) Uani 1 1 d . . . . .
H420 H 0.3574 0.4699 0.1322 0.040 Uiso 1 1 calc R . . . .
C421 C 0.26259(17) 0.53857(14) 0.17089(14) 0.0295(6) Uani 1 1 d . . . . .
C422 C 0.24048(17) 0.59986(13) 0.20251(14) 0.0271(6) Uani 1 1 d . . . . .
H422 H 0.1854 0.6168 0.2136 0.033 Uiso 1 1 calc R . . . .
C423 C 0.4844(2) 0.52215(16) 0.15050(17) 0.0514(9) Uani 1 1 d D . . . .
C424 C 0.1993(2) 0.49989(15) 0.15849(16) 0.0392(7) Uani 1 1 d . . . . .
C425 C 0.22819(16) 0.77374(12) 0.17921(13) 0.0230(5) Uani 1 1 d . . . . .
C426 C 0.28107(16) 0.79890(13) 0.12903(13) 0.0240(5) Uani 1 1 d . . . . .
H426 H 0.3372 0.7848 0.1387 0.029 Uiso 1 1 calc R . . . .
C427 C 0.25453(16) 0.84365(13) 0.06572(13) 0.0251(5) Uani 1 1 d . . . . .
C428 C 0.17334(17) 0.86692(14) 0.04999(14) 0.0296(6) Uani 1 1 d . . . . .
H428 H 0.1550 0.8987 0.0073 0.035 Uiso 1 1 calc R . . . .
C429 C 0.11945(16) 0.84249(14) 0.09842(13) 0.0285(6) Uani 1 1 d D . . . .
C430 C 0.14642(16) 0.79625(13) 0.16118(13) 0.0257(5) Uani 1 1 d . . . . .
H430 H 0.1081 0.7795 0.1927 0.031 Uiso 1 1 calc R . . . .
C431 C 0.31555(18) 0.86666(15) 0.01525(14) 0.0344(6) Uani 1 1 d . . . . .
C432 C 0.03121(18) 0.86551(16) 0.08321(14) 0.0408(7) Uani 1 1 d D . . . .
B400 B 0.26408(18) 0.71388(15) 0.24887(15) 0.0247(6) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 C2 1.893(3) . ?
Rh1 C4 1.893(3) . ?
Rh1 C6 2.093(3) . ?
Rh1 C19 2.083(3) . ?
O3 C2 1.127(4) . ?
O5 C4 1.129(4) . ?
N7 C6 1.357(3) . ?
N7 C8 1.393(3) . ?
N7 C11 1.483(3) . ?
N10 C6 1.362(3) . ?
N10 C9 1.398(4) . ?
N10 C14 1.487(4) . ?
N20 C19 1.355(3) . ?
N20 C21 1.398(4) . ?
N20 C24 1.474(4) . ?
N23 C19 1.356(3) . ?
N23 C22 1.403(4) . ?
N23 C27 1.484(3) . ?
C8 C9 1.352(4) . ?
C8 C17 1.500(4) . ?
C9 C18 1.497(4) . ?
C11 H11 1.0000 . ?
C11 C12 1.521(4) . ?
C11 C13 1.525(4) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14 1.0000 . ?
C14 C15 1.517(4) . ?
C14 C16 1.522(4) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C21 C22 1.350(4) . ?
C21 C30 1.498(4) . ?
C22 C31 1.487(4) . ?
C24 H24 1.0000 . ?
C24 C25 1.521(5) . ?
C24 C26 1.531(5) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27 1.0000 . ?
C27 C28 1.527(4) . ?
C27 C29 1.520(4) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
Rh10 C101 1.891(3) . ?
Rh10 C103 1.881(4) . ?
Rh10 C105 2.095(3) . ?
Rh10 C118 2.087(3) . ?
O102 C101 1.135(4) . ?
O104 C103 1.141(4) . ?
N106 C105 1.359(4) . ?
N106 C107 1.391(4) . ?
N106 C110 1.488(4) . ?
N109 C105 1.359(3) . ?
N109 C108 1.393(4) . ?
N109 C113 1.475(3) . ?
N119 C118 1.352(4) . ?
N119 C120 1.403(4) . ?
N119 C123 1.487(4) . ?
N122 C118 1.357(4) . ?
N122 C121 1.398(4) . ?
N122 C126 1.479(4) . ?
C107 C108 1.343(4) . ?
C107 C116 1.500(5) . ?
C108 C117 1.501(4) . ?
C110 H110 1.0000 . ?
C110 C111 1.517(6) . ?
C110 C112 1.528(6) . ?
C111 H11A 0.9800 . ?
C111 H11B 0.9800 . ?
C111 H11C 0.9800 . ?
C112 H11D 0.9800 . ?
C112 H11E 0.9800 . ?
C112 H11F 0.9800 . ?
C113 H113 1.0000 . ?
C113 C114 1.520(4) . ?
C113 C115 1.522(4) . ?
C114 H11G 0.9800 . ?
C114 H11H 0.9800 . ?
C114 H11I 0.9800 . ?
C115 H11J 0.9800 . ?
C115 H11K 0.9800 . ?
C115 H11L 0.9800 . ?
C116 H11M 0.9800 . ?
C116 H11N 0.9800 . ?
C116 H11O 0.9800 . ?
C117 H11P 0.9800 . ?
C117 H11Q 0.9800 . ?
C117 H11R 0.9800 . ?
C120 C121 1.340(5) . ?
C120 C129 1.500(5) . ?
C121 C130 1.511(4) . ?
C123 H123 1.0000 . ?
C123 C124 1.519(4) . ?
C123 C125 1.525(5) . ?
C124 H12D 0.9800 . ?
C124 H12E 0.9800 . ?
C124 H12F 0.9800 . ?
C125 H12G 0.9800 . ?
C125 H12H 0.9800 . ?
C125 H12I 0.9800 . ?
C126 H126 1.0000 . ?
C126 C127 1.527(5) . ?
C126 C128 1.524(5) . ?
C127 H12J 0.9800 . ?
C127 H12K 0.9800 . ?
C127 H12L 0.9800 . ?
C128 H12M 0.9800 . ?
C128 H12N 0.9800 . ?
C128 H12O 0.9800 . ?
C129 H12P 0.9800 . ?
C129 H12Q 0.9800 . ?
C129 H12R 0.9800 . ?
C130 H13D 0.9800 . ?
C130 H13E 0.9800 . ?
C130 H13F 0.9800 . ?
F201 C207 1.339(3) . ?
F202 C207 1.315(3) . ?
F203 C207 1.314(3) . ?
F204 C208 1.307(3) . ?
F205 C208 1.289(4) . ?
F206 C208 1.314(4) . ?
F207 C215 1.327(4) . ?
F208 C215 1.339(4) . ?
F209 C215 1.328(4) . ?
F210 C216 1.323(5) . ?
F211 C216 1.348(5) . ?
F212 C216 1.278(4) . ?
F213 C223 1.337(3) . ?
F214 C223 1.332(3) . ?
F215 C223 1.337(3) . ?
F216 C224 1.303(4) . ?
F217 C224 1.307(3) . ?
F218 C224 1.329(4) . ?
F219 C231 1.410(5) . ?
F220 C231 1.257(5) . ?
F221 C231 1.308(5) . ?
F222 C232 1.350(5) . ?
F223 C232 1.307(5) . ?
F224 C232 1.378(5) . ?
F301 C207 1.347(6) . ?
F302 C207 1.304(6) . ?
F303 C207 1.295(6) . ?
F310 C216 1.333(6) . ?
F311 C216 1.347(6) . ?
F312 C216 1.272(5) . ?
F319 C231 1.434(5) . ?
F320 C231 1.276(5) . ?
F321 C231 1.280(5) . ?
F322 C232 1.323(5) . ?
F323 C232 1.299(5) . ?
F324 C232 1.402(5) . ?
C201 C202 1.396(3) . ?
C201 C206 1.399(3) . ?
C201 B200 1.640(4) . ?
C202 H202 0.9500 . ?
C202 C203 1.392(3) . ?
C203 C204 1.383(4) . ?
C203 C207 1.493(4) . ?
C204 H204 0.9500 . ?
C204 C205 1.390(4) . ?
C205 C206 1.386(4) . ?
C205 C208 1.497(4) . ?
C206 H206 0.9500 . ?
C209 C210 1.393(4) . ?
C209 C214 1.400(4) . ?
C209 B200 1.645(4) . ?
C210 H210 0.9500 . ?
C210 C211 1.396(4) . ?
C211 C212 1.385(4) . ?
C211 C215 1.494(4) . ?
C212 H212 0.9500 . ?
C212 C213 1.376(4) . ?
C213 C214 1.393(4) . ?
C213 C216 1.494(4) . ?
C214 H214 0.9500 . ?
C217 C218 1.410(3) . ?
C217 C222 1.402(3) . ?
C217 B200 1.641(4) . ?
C218 H218 0.9500 . ?
C218 C219 1.384(4) . ?
C219 C220 1.392(4) . ?
C219 C223 1.503(4) . ?
C220 H220 0.9500 . ?
C220 C221 1.384(4) . ?
C221 C222 1.394(4) . ?
C221 C224 1.497(4) . ?
C222 H222 0.9500 . ?
C225 C226 1.401(4) . ?
C225 C230 1.407(4) . ?
C225 B200 1.640(4) . ?
C226 H226 0.9500 . ?
C226 C227 1.393(4) . ?
C227 C228 1.389(5) . ?
C227 C231 1.482(5) . ?
C228 H228 0.9500 . ?
C228 C229 1.384(5) . ?
C229 C230 1.391(4) . ?
C229 C232 1.497(5) . ?
C230 H230 0.9500 . ?
F401 C407 1.371(4) . ?
F402 C407 1.241(5) . ?
F403 C407 1.374(4) . ?
F404 C408 1.310(4) . ?
F405 C408 1.317(4) . ?
F406 C408 1.312(4) . ?
F407 C415 1.336(5) . ?
F408 C415 1.330(5) . ?
F409 C415 1.281(5) . ?
F410 C416 1.327(3) . ?
F411 C416 1.323(4) . ?
F412 C416 1.326(4) . ?
F413 C423 1.299(5) . ?
F414 C423 1.322(5) . ?
F415 C423 1.329(5) . ?
F416 C424 1.309(4) . ?
F417 C424 1.314(4) . ?
F418 C424 1.325(4) . ?
F419 C431 1.344(3) . ?
F420 C431 1.345(3) . ?
F421 C431 1.341(3) . ?
F422 C432 1.318(4) . ?
F423 C432 1.368(4) . ?
F424 C432 1.294(4) . ?
F501 C407 1.367(4) . ?
F502 C407 1.240(5) . ?
F503 C407 1.373(5) . ?
F507 C415 1.337(5) . ?
F508 C415 1.322(5) . ?
F509 C415 1.278(5) . ?
F513 C423 1.299(5) . ?
F514 C423 1.336(5) . ?
F515 C423 1.331(5) . ?
F522 C432 1.324(6) . ?
F523 C432 1.366(6) . ?
F524 C432 1.278(6) . ?
C401 C402 1.399(4) . ?
C401 C406 1.404(3) . ?
C401 B400 1.636(4) . ?
C402 H402 0.9500 . ?
C402 C403 1.391(4) . ?
C403 C404 1.388(4) . ?
C403 C407 1.500(4) . ?
C404 H404 0.9500 . ?
C404 C405 1.385(4) . ?
C405 C406 1.394(4) . ?
C405 C408 1.501(4) . ?
C406 H406 0.9500 . ?
C409 C410 1.410(4) . ?
C409 C414 1.401(4) . ?
C409 B400 1.635(4) . ?
C410 H410 0.9500 . ?
C410 C411 1.385(4) . ?
C411 C412 1.383(4) . ?
C411 C415 1.502(4) . ?
C412 H412 0.9500 . ?
C412 C413 1.383(4) . ?
C413 C414 1.392(4) . ?
C413 C416 1.490(4) . ?
C414 H414 0.9500 . ?
C417 C418 1.393(4) . ?
C417 C422 1.400(4) . ?
C417 B400 1.635(4) . ?
C418 H418 0.9500 . ?
C418 C419 1.394(4) . ?
C419 C420 1.386(4) . ?
C419 C423 1.486(4) . ?
C420 H420 0.9500 . ?
C420 C421 1.384(4) . ?
C421 C422 1.387(4) . ?
C421 C424 1.494(4) . ?
C422 H422 0.9500 . ?
C425 C426 1.402(3) . ?
C425 C430 1.400(4) . ?
C425 B400 1.639(4) . ?
C426 H426 0.9500 . ?
C426 C427 1.390(4) . ?
C427 C428 1.382(4) . ?
C427 C431 1.491(4) . ?
C428 H428 0.9500 . ?
C428 C429 1.388(4) . ?
C429 C430 1.394(4) . ?
C429 C432 1.493(4) . ?
C430 H430 0.9500 . ?

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
C2 Rh1 C4 91.96(14) . . ?
C2 Rh1 C6 169.25(12) . . ?
C2 Rh1 C19 89.17(13) . . ?
C4 Rh1 C6 89.53(12) . . ?
C4 Rh1 C19 171.19(11) . . ?
C19 Rh1 C6 90.98(10) . . ?
C6 N7 C8 110.9(2) . . ?
C6 N7 C11 121.9(2) . . ?
C8 N7 C11 127.2(2) . . ?
C6 N10 C9 110.5(2) . . ?
C6 N10 C14 122.3(2) . . ?
C9 N10 C14 127.2(2) . . ?
C19 N20 C21 110.8(2) . . ?
C19 N20 C24 121.6(2) . . ?
C21 N20 C24 127.6(2) . . ?
C19 N23 C22 110.6(2) . . ?
C19 N23 C27 121.7(2) . . ?
C22 N23 C27 127.3(2) . . ?
O3 C2 Rh1 173.2(3) . . ?
O5 C4 Rh1 175.8(3) . . ?
N7 C6 Rh1 130.79(19) . . ?
N7 C6 N10 105.1(2) . . ?
N10 C6 Rh1 124.13(18) . . ?
N7 C8 C17 125.2(3) . . ?
C9 C8 N7 106.8(2) . . ?
C9 C8 C17 127.9(3) . . ?
N10 C9 C18 124.9(3) . . ?
C8 C9 N10 106.8(2) . . ?
C8 C9 C18 128.3(3) . . ?
N7 C11 H11 106.7 . . ?
N7 C11 C12 113.2(2) . . ?
N7 C11 C13 111.0(2) . . ?
C12 C11 H11 106.7 . . ?
C12 C11 C13 112.1(2) . . ?
C13 C11 H11 106.7 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N10 C14 H14 106.4 . . ?
N10 C14 C15 111.6(2) . . ?
N10 C14 C16 113.1(3) . . ?
C15 C14 H14 106.4 . . ?
C15 C14 C16 112.5(3) . . ?
C16 C14 H14 106.4 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C8 C17 H17A 109.5 . . ?
C8 C17 H17B 109.5 . . ?
C8 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C9 C18 H18A 109.5 . . ?
C9 C18 H18B 109.5 . . ?
C9 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N20 C19 Rh1 129.06(19) . . ?
N20 C19 N23 105.3(2) . . ?
N23 C19 Rh1 125.61(19) . . ?
N20 C21 C30 125.1(3) . . ?
C22 C21 N20 106.8(2) . . ?
C22 C21 C30 128.1(3) . . ?
N23 C22 C31 124.6(3) . . ?
C21 C22 N23 106.6(2) . . ?
C21 C22 C31 128.6(3) . . ?
N20 C24 H24 106.6 . . ?
N20 C24 C25 112.6(3) . . ?
N20 C24 C26 109.9(2) . . ?
C25 C24 H24 106.6 . . ?
C25 C24 C26 114.0(3) . . ?
C26 C24 H24 106.6 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N23 C27 H27 106.6 . . ?
N23 C27 C28 110.4(2) . . ?
N23 C27 C29 114.0(2) . . ?
C28 C27 H27 106.6 . . ?
C29 C27 H27 106.6 . . ?
C29 C27 C28 112.2(2) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C21 C30 H30A 109.5 . . ?
C21 C30 H30B 109.5 . . ?
C21 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C22 C31 H31A 109.5 . . ?
C22 C31 H31B 109.5 . . ?
C22 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C101 Rh10 C105 172.90(14) . . ?
C101 Rh10 C118 88.93(13) . . ?
C103 Rh10 C101 90.38(15) . . ?
C103 Rh10 C105 90.60(13) . . ?
C103 Rh10 C118 171.12(14) . . ?
C118 Rh10 C105 91.18(10) . . ?
C105 N106 C107 110.8(2) . . ?
C105 N106 C110 122.0(3) . . ?
C107 N106 C110 127.1(3) . . ?
C105 N109 C108 110.6(2) . . ?
C105 N109 C113 122.2(2) . . ?
C108 N109 C113 127.2(2) . . ?
C118 N119 C120 110.7(2) . . ?
C118 N119 C123 122.0(2) . . ?
C120 N119 C123 127.2(3) . . ?
C118 N122 C121 110.2(3) . . ?
C118 N122 C126 121.9(3) . . ?
C121 N122 C126 128.0(3) . . ?
O102 C101 Rh10 175.9(4) . . ?
O104 C103 Rh10 174.4(4) . . ?
N106 C105 Rh10 125.9(2) . . ?
N106 C105 N109 104.8(2) . . ?
N109 C105 Rh10 129.3(2) . . ?
N106 C107 C116 124.9(3) . . ?
C108 C107 N106 106.8(3) . . ?
C108 C107 C116 128.3(3) . . ?
N109 C108 C117 124.8(3) . . ?
C107 C108 N109 107.0(3) . . ?
C107 C108 C117 128.1(3) . . ?
N106 C110 H110 106.7 . . ?
N106 C110 C111 111.3(3) . . ?
N106 C110 C112 112.0(3) . . ?
C111 C110 H110 106.7 . . ?
C111 C110 C112 113.1(4) . . ?
C112 C110 H110 106.7 . . ?
C110 C111 H11A 109.5 . . ?
C110 C111 H11B 109.5 . . ?
C110 C111 H11C 109.5 . . ?
H11A C111 H11B 109.5 . . ?
H11A C111 H11C 109.5 . . ?
H11B C111 H11C 109.5 . . ?
C110 C112 H11D 109.5 . . ?
C110 C112 H11E 109.5 . . ?
C110 C112 H11F 109.5 . . ?
H11D C112 H11E 109.5 . . ?
H11D C112 H11F 109.5 . . ?
H11E C112 H11F 109.5 . . ?
N109 C113 H113 106.5 . . ?
N109 C113 C114 112.7(2) . . ?
N109 C113 C115 111.2(2) . . ?
C114 C113 H113 106.5 . . ?
C114 C113 C115 112.9(2) . . ?
C115 C113 H113 106.5 . . ?
C113 C114 H11G 109.5 . . ?
C113 C114 H11H 109.5 . . ?
C113 C114 H11I 109.5 . . ?
H11G C114 H11H 109.5 . . ?
H11G C114 H11I 109.5 . . ?
H11H C114 H11I 109.5 . . ?
C113 C115 H11J 109.5 . . ?
C113 C115 H11K 109.5 . . ?
C113 C115 H11L 109.5 . . ?
H11J C115 H11K 109.5 . . ?
H11J C115 H11L 109.5 . . ?
H11K C115 H11L 109.5 . . ?
C107 C116 H11M 109.5 . . ?
C107 C116 H11N 109.5 . . ?
C107 C116 H11O 109.5 . . ?
H11M C116 H11N 109.5 . . ?
H11M C116 H11O 109.5 . . ?
H11N C116 H11O 109.5 . . ?
C108 C117 H11P 109.5 . . ?
C108 C117 H11Q 109.5 . . ?
C108 C117 H11R 109.5 . . ?
H11P C117 H11Q 109.5 . . ?
H11P C117 H11R 109.5 . . ?
H11Q C117 H11R 109.5 . . ?
N119 C118 Rh10 125.6(2) . . ?
N119 C118 N122 105.3(2) . . ?
N122 C118 Rh10 129.1(2) . . ?
N119 C120 C129 124.6(3) . . ?
C121 C120 N119 106.4(3) . . ?
C121 C120 C129 129.0(3) . . ?
N122 C121 C130 124.4(3) . . ?
C120 C121 N122 107.4(3) . . ?
C120 C121 C130 128.1(3) . . ?
N119 C123 H123 106.6 . . ?
N119 C123 C124 110.8(3) . . ?
N119 C123 C125 113.4(3) . . ?
C124 C123 H123 106.6 . . ?
C124 C123 C125 112.2(3) . . ?
C125 C123 H123 106.6 . . ?
C123 C124 H12D 109.5 . . ?
C123 C124 H12E 109.5 . . ?
C123 C124 H12F 109.5 . . ?
H12D C124 H12E 109.5 . . ?
H12D C124 H12F 109.5 . . ?
H12E C124 H12F 109.5 . . ?
C123 C125 H12G 109.5 . . ?
C123 C125 H12H 109.5 . . ?
C123 C125 H12I 109.5 . . ?
H12G C125 H12H 109.5 . . ?
H12G C125 H12I 109.5 . . ?
H12H C125 H12I 109.5 . . ?
N122 C126 H126 106.4 . . ?
N122 C126 C127 111.8(3) . . ?
N122 C126 C128 111.4(3) . . ?
C127 C126 H126 106.4 . . ?
C128 C126 H126 106.4 . . ?
C128 C126 C127 113.8(3) . . ?
C126 C127 H12J 109.5 . . ?
C126 C127 H12K 109.5 . . ?
C126 C127 H12L 109.5 . . ?
H12J C127 H12K 109.5 . . ?
H12J C127 H12L 109.5 . . ?
H12K C127 H12L 109.5 . . ?
C126 C128 H12M 109.5 . . ?
C126 C128 H12N 109.5 . . ?
C126 C128 H12O 109.5 . . ?
H12M C128 H12N 109.5 . . ?
H12M C128 H12O 109.5 . . ?
H12N C128 H12O 109.5 . . ?
C120 C129 H12P 109.5 . . ?
C120 C129 H12Q 109.5 . . ?
C120 C129 H12R 109.5 . . ?
H12P C129 H12Q 109.5 . . ?
H12P C129 H12R 109.5 . . ?
H12Q C129 H12R 109.5 . . ?
C121 C130 H13D 109.5 . . ?
C121 C130 H13E 109.5 . . ?
C121 C130 H13F 109.5 . . ?
H13D C130 H13E 109.5 . . ?
H13D C130 H13F 109.5 . . ?
H13E C130 H13F 109.5 . . ?
C202 C201 C206 115.8(2) . . ?
C202 C201 B200 121.9(2) . . ?
C206 C201 B200 121.8(2) . . ?
C201 C202 H202 118.9 . . ?
C203 C202 C201 122.2(2) . . ?
C203 C202 H202 118.9 . . ?
C202 C203 C207 119.4(2) . . ?
C204 C203 C202 120.7(2) . . ?
C204 C203 C207 119.9(2) . . ?
C203 C204 H204 120.9 . . ?
C203 C204 C205 118.2(2) . . ?
C205 C204 H204 120.9 . . ?
C204 C205 C208 118.9(2) . . ?
C206 C205 C204 120.5(2) . . ?
C206 C205 C208 120.6(2) . . ?
C201 C206 H206 118.8 . . ?
C205 C206 C201 122.5(2) . . ?
C205 C206 H206 118.8 . . ?
F201 C207 C203 112.0(2) . . ?
F202 C207 F201 103.5(2) . . ?
F202 C207 C203 113.4(2) . . ?
F203 C207 F201 105.1(3) . . ?
F203 C207 F202 108.0(3) . . ?
F203 C207 C203 114.0(2) . . ?
F301 C207 C203 109.8(5) . . ?
F302 C207 F301 104.6(6) . . ?
F302 C207 C203 112.7(5) . . ?
F303 C207 F301 105.7(6) . . ?
F303 C207 F302 108.3(6) . . ?
F303 C207 C203 115.1(5) . . ?
F204 C208 F206 104.1(3) . . ?
F204 C208 C205 113.7(2) . . ?
F205 C208 F204 106.0(3) . . ?
F205 C208 F206 105.4(3) . . ?
F205 C208 C205 113.1(3) . . ?
F206 C208 C205 113.7(2) . . ?
C210 C209 C214 115.7(2) . . ?
C210 C209 B200 123.7(2) . . ?
C214 C209 B200 120.3(2) . . ?
C209 C210 H210 118.8 . . ?
C209 C210 C211 122.3(2) . . ?
C211 C210 H210 118.8 . . ?
C210 C211 C215 119.2(3) . . ?
C212 C211 C210 120.5(3) . . ?
C212 C211 C215 120.3(3) . . ?
C211 C212 H212 120.8 . . ?
C213 C212 C211 118.4(3) . . ?
C213 C212 H212 120.8 . . ?
C212 C213 C214 120.8(3) . . ?
C212 C213 C216 119.7(3) . . ?
C214 C213 C216 119.5(3) . . ?
C209 C214 H214 118.9 . . ?
C213 C214 C209 122.2(3) . . ?
C213 C214 H214 118.9 . . ?
F207 C215 F208 104.8(3) . . ?
F207 C215 F209 107.4(3) . . ?
F207 C215 C211 112.6(3) . . ?
F208 C215 C211 112.9(2) . . ?
F209 C215 F208 105.2(3) . . ?
F209 C215 C211 113.3(3) . . ?
F210 C216 F211 102.9(4) . . ?
F210 C216 C213 111.7(4) . . ?
F211 C216 C213 110.1(3) . . ?
F212 C216 F210 108.0(4) . . ?
F212 C216 F211 107.0(4) . . ?
F212 C216 C213 116.3(3) . . ?
F310 C216 F311 102.5(5) . . ?
F310 C216 C213 112.9(4) . . ?
F311 C216 C213 110.2(4) . . ?
F312 C216 F310 107.5(5) . . ?
F312 C216 F311 105.1(5) . . ?
F312 C216 C213 117.3(4) . . ?
C218 C217 B200 119.1(2) . . ?
C222 C217 C218 115.2(2) . . ?
C222 C217 B200 125.3(2) . . ?
C217 C218 H218 118.8 . . ?
C219 C218 C217 122.4(2) . . ?
C219 C218 H218 118.8 . . ?
C218 C219 C220 121.1(2) . . ?
C218 C219 C223 119.4(2) . . ?
C220 C219 C223 119.5(2) . . ?
C219 C220 H220 121.2 . . ?
C221 C220 C219 117.6(2) . . ?
C221 C220 H220 121.2 . . ?
C220 C221 C222 121.2(2) . . ?
C220 C221 C224 119.1(2) . . ?
C222 C221 C224 119.6(2) . . ?
C217 C222 H222 118.9 . . ?
C221 C222 C217 122.3(2) . . ?
C221 C222 H222 118.9 . . ?
F213 C223 C219 112.3(2) . . ?
F214 C223 F213 105.9(2) . . ?
F214 C223 F215 106.8(2) . . ?
F214 C223 C219 112.7(2) . . ?
F215 C223 F213 105.9(2) . . ?
F215 C223 C219 112.6(2) . . ?
F216 C224 F217 108.3(3) . . ?
F216 C224 F218 103.2(3) . . ?
F216 C224 C221 114.0(2) . . ?
F217 C224 F218 104.7(3) . . ?
F217 C224 C221 113.6(2) . . ?
F218 C224 C221 112.2(3) . . ?
C226 C225 C230 116.2(2) . . ?
C226 C225 B200 123.2(2) . . ?
C230 C225 B200 120.3(2) . . ?
C225 C226 H226 119.0 . . ?
C227 C226 C225 122.0(3) . . ?
C227 C226 H226 119.0 . . ?
C226 C227 C231 119.7(3) . . ?
C228 C227 C226 120.6(3) . . ?
C228 C227 C231 119.7(3) . . ?
C227 C228 H228 120.7 . . ?
C229 C228 C227 118.5(3) . . ?
C229 C228 H228 120.7 . . ?
C228 C229 C230 120.9(3) . . ?
C228 C229 C232 118.5(3) . . ?
C230 C229 C232 120.6(3) . . ?
C225 C230 H230 119.1 . . ?
C229 C230 C225 121.8(3) . . ?
C229 C230 H230 119.1 . . ?
F219 C231 C227 109.6(3) . . ?
F220 C231 F219 103.2(5) . . ?
F220 C231 F221 112.2(5) . . ?
F220 C231 C227 117.4(4) . . ?
F221 C231 F219 98.6(4) . . ?
F221 C231 C227 113.6(4) . . ?
F319 C231 C227 106.2(4) . . ?
F320 C231 F319 99.0(4) . . ?
F320 C231 F321 113.7(5) . . ?
F320 C231 C227 117.4(5) . . ?
F321 C231 F319 98.5(5) . . ?
F321 C231 C227 117.7(4) . . ?
F222 C232 F224 102.3(4) . . ?
F222 C232 C229 111.0(4) . . ?
F223 C232 F222 106.4(4) . . ?
F223 C232 F224 108.0(4) . . ?
F223 C232 C229 116.5(5) . . ?
F224 C232 C229 111.6(4) . . ?
F322 C232 F324 103.7(4) . . ?
F322 C232 C229 113.5(4) . . ?
F323 C232 F322 112.8(5) . . ?
F323 C232 F324 103.4(4) . . ?
F323 C232 C229 115.2(4) . . ?
F324 C232 C229 106.8(4) . . ?
C201 B200 C209 103.4(2) . . ?
C201 B200 C217 111.63(19) . . ?
C217 B200 C209 115.1(2) . . ?
C225 B200 C201 113.0(2) . . ?
C225 B200 C209 111.1(2) . . ?
C225 B200 C217 103.0(2) . . ?
C402 C401 C406 116.0(2) . . ?
C402 C401 B400 120.7(2) . . ?
C406 C401 B400 122.5(2) . . ?
C401 C402 H402 118.8 . . ?
C403 C402 C401 122.3(2) . . ?
C403 C402 H402 118.8 . . ?
C402 C403 C407 119.3(2) . . ?
C404 C403 C402 120.8(2) . . ?
C404 C403 C407 119.9(2) . . ?
C403 C404 H404 121.0 . . ?
C405 C404 C403 118.0(2) . . ?
C405 C404 H404 121.0 . . ?
C404 C405 C406 121.1(2) . . ?
C404 C405 C408 119.5(2) . . ?
C406 C405 C408 119.4(2) . . ?
C401 C406 H406 119.1 . . ?
C405 C406 C401 121.7(2) . . ?
C405 C406 H406 119.1 . . ?
F401 C407 F403 98.4(3) . . ?
F401 C407 C403 108.7(3) . . ?
F402 C407 F401 107.6(4) . . ?
F402 C407 F403 110.9(4) . . ?
F402 C407 C403 118.2(4) . . ?
F403 C407 C403 111.2(3) . . ?
F501 C407 F503 97.8(3) . . ?
F501 C407 C403 110.0(3) . . ?
F502 C407 F501 110.2(4) . . ?
F502 C407 F503 107.1(4) . . ?
F502 C407 C403 119.5(4) . . ?
F503 C407 C403 110.0(3) . . ?
F404 C408 F405 105.6(3) . . ?
F404 C408 F406 106.4(3) . . ?
F404 C408 C405 113.4(3) . . ?
F405 C408 C405 112.4(3) . . ?
F406 C408 F405 104.5(3) . . ?
F406 C408 C405 113.8(2) . . ?
C410 C409 B400 121.6(2) . . ?
C414 C409 C410 115.1(2) . . ?
C414 C409 B400 123.0(2) . . ?
C409 C410 H410 118.8 . . ?
C411 C410 C409 122.3(3) . . ?
C411 C410 H410 118.8 . . ?
C410 C411 C415 119.7(3) . . ?
C412 C411 C410 121.2(3) . . ?
C412 C411 C415 119.1(2) . . ?
C411 C412 H412 121.0 . . ?
C413 C412 C411 118.0(3) . . ?
C413 C412 H412 121.0 . . ?
C412 C413 C414 120.9(3) . . ?
C412 C413 C416 120.0(3) . . ?
C414 C413 C416 119.0(2) . . ?
C409 C414 H414 118.8 . . ?
C413 C414 C409 122.5(2) . . ?
C413 C414 H414 118.8 . . ?
F407 C415 C411 110.7(4) . . ?
F408 C415 F407 102.8(4) . . ?
F408 C415 C411 111.8(3) . . ?
F409 C415 F407 106.7(5) . . ?
F409 C415 F408 108.0(5) . . ?
F409 C415 C411 115.9(4) . . ?
F507 C415 C411 110.3(4) . . ?
F508 C415 F507 103.1(4) . . ?
F508 C415 C411 111.6(4) . . ?
F509 C415 F507 107.8(5) . . ?
F509 C415 F508 107.3(5) . . ?
F509 C415 C411 115.9(4) . . ?
F410 C416 C413 113.4(3) . . ?
F411 C416 F410 105.8(2) . . ?
F411 C416 F412 107.4(3) . . ?
F411 C416 C413 112.8(3) . . ?
F412 C416 F410 105.8(3) . . ?
F412 C416 C413 111.2(2) . . ?
C418 C417 C422 115.9(2) . . ?
C418 C417 B400 124.7(2) . . ?
C422 C417 B400 119.0(2) . . ?
C417 C418 H418 119.0 . . ?
C417 C418 C419 122.1(2) . . ?
C419 C418 H418 119.0 . . ?
C418 C419 C423 119.4(2) . . ?
C420 C419 C418 120.9(3) . . ?
C420 C419 C423 119.7(2) . . ?
C419 C420 H420 121.0 . . ?
C421 C420 C419 118.0(2) . . ?
C421 C420 H420 121.0 . . ?
C420 C421 C422 120.9(2) . . ?
C420 C421 C424 120.6(2) . . ?
C422 C421 C424 118.5(3) . . ?
C417 C422 H422 118.8 . . ?
C421 C422 C417 122.3(3) . . ?
C421 C422 H422 118.8 . . ?
F413 C423 F414 105.8(4) . . ?
F413 C423 F415 107.3(4) . . ?
F413 C423 C419 113.6(4) . . ?
F414 C423 F415 104.4(4) . . ?
F414 C423 C419 112.5(3) . . ?
F415 C423 C419 112.6(4) . . ?
F513 C423 F514 106.4(5) . . ?
F513 C423 F515 105.8(5) . . ?
F513 C423 C419 115.2(4) . . ?
F514 C423 C419 113.7(4) . . ?
F515 C423 F514 101.5(4) . . ?
F515 C423 C419 113.2(4) . . ?
F416 C424 F417 106.0(3) . . ?
F416 C424 F418 105.6(3) . . ?
F416 C424 C421 112.0(3) . . ?
F417 C424 F418 105.4(3) . . ?
F417 C424 C421 113.7(2) . . ?
F418 C424 C421 113.5(3) . . ?
C426 C425 B400 119.9(2) . . ?
C430 C425 C426 115.5(2) . . ?
C430 C425 B400 124.2(2) . . ?
C425 C426 H426 118.7 . . ?
C427 C426 C425 122.5(2) . . ?
C427 C426 H426 118.7 . . ?
C426 C427 C431 118.6(2) . . ?
C428 C427 C426 120.8(2) . . ?
C428 C427 C431 120.6(2) . . ?
C427 C428 H428 121.0 . . ?
C427 C428 C429 118.0(2) . . ?
C429 C428 H428 121.0 . . ?
C428 C429 C430 121.0(3) . . ?
C428 C429 C432 119.8(2) . . ?
C430 C429 C432 119.2(2) . . ?
C425 C430 H430 119.0 . . ?
C429 C430 C425 122.1(2) . . ?
C429 C430 H430 119.0 . . ?
F419 C431 F420 105.1(2) . . ?
F419 C431 C427 112.6(2) . . ?
F420 C431 C427 112.5(2) . . ?
F421 C431 F419 106.6(2) . . ?
F421 C431 F420 106.0(2) . . ?
F421 C431 C427 113.4(2) . . ?
F422 C432 F423 101.4(3) . . ?
F422 C432 C429 114.1(3) . . ?
F423 C432 C429 110.8(2) . . ?
F424 C432 F422 111.2(3) . . ?
F424 C432 F423 103.4(3) . . ?
F424 C432 C429 114.4(3) . . ?
F522 C432 F523 101.0(5) . . ?
F522 C432 C429 113.7(5) . . ?
F523 C432 C429 110.3(4) . . ?
F524 C432 F522 107.4(6) . . ?
F524 C432 F523 105.3(5) . . ?
F524 C432 C429 117.6(5) . . ?
C401 B400 C425 113.1(2) . . ?
C409 B400 C401 101.9(2) . . ?
C409 B400 C425 114.4(2) . . ?
C417 B400 C401 113.9(2) . . ?
C417 B400 C409 111.3(2) . . ?
C417 B400 C425 102.8(2) . . ?

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
N7 C8 C9 N10 0.4(3) . . . . ?
N7 C8 C9 C18 -177.8(3) . . . . ?
N20 C21 C22 N23 -0.1(3) . . . . ?
N20 C21 C22 C31 175.1(3) . . . . ?
C6 N7 C8 C9 -0.4(3) . . . . ?
C6 N7 C8 C17 -177.2(3) . . . . ?
C6 N7 C11 C12 124.0(3) . . . . ?
C6 N7 C11 C13 -108.8(3) . . . . ?
C6 N10 C9 C8 -0.2(3) . . . . ?
C6 N10 C9 C18 178.0(3) . . . . ?
C6 N10 C14 C15 -110.6(3) . . . . ?
C6 N10 C14 C16 121.4(3) . . . . ?
C8 N7 C6 Rh1 -179.2(2) . . . . ?
C8 N7 C6 N10 0.3(3) . . . . ?
C8 N7 C11 C12 -59.2(4) . . . . ?
C8 N7 C11 C13 68.0(3) . . . . ?
C9 N10 C6 Rh1 179.5(2) . . . . ?
C9 N10 C6 N7 0.0(3) . . . . ?
C9 N10 C14 C15 67.9(4) . . . . ?
C9 N10 C14 C16 -60.1(4) . . . . ?
C11 N7 C6 Rh1 -1.9(4) . . . . ?
C11 N7 C6 N10 177.5(2) . . . . ?
C11 N7 C8 C9 -177.5(3) . . . . ?
C11 N7 C8 C17 5.8(5) . . . . ?
C14 N10 C6 Rh1 -1.8(4) . . . . ?
C14 N10 C6 N7 178.7(2) . . . . ?
C14 N10 C9 C8 -178.9(3) . . . . ?
C14 N10 C9 C18 -0.6(5) . . . . ?
C17 C8 C9 N10 177.0(3) . . . . ?
C17 C8 C9 C18 -1.2(6) . . . . ?
C19 N20 C21 C22 -0.4(3) . . . . ?
C19 N20 C21 C30 -179.1(3) . . . . ?
C19 N20 C24 C25 122.4(3) . . . . ?
C19 N20 C24 C26 -109.3(3) . . . . ?
C19 N23 C22 C21 0.5(3) . . . . ?
C19 N23 C22 C31 -174.9(2) . . . . ?
C19 N23 C27 C28 -102.7(3) . . . . ?
C19 N23 C27 C29 129.9(3) . . . . ?
C21 N20 C19 Rh1 -176.66(19) . . . . ?
C21 N20 C19 N23 0.7(3) . . . . ?
C21 N20 C24 C25 -62.0(4) . . . . ?
C21 N20 C24 C26 66.3(4) . . . . ?
C22 N23 C19 Rh1 176.72(17) . . . . ?
C22 N23 C19 N20 -0.7(3) . . . . ?
C22 N23 C27 C28 69.2(3) . . . . ?
C22 N23 C27 C29 -58.2(3) . . . . ?
C24 N20 C19 Rh1 -0.4(4) . . . . ?
C24 N20 C19 N23 176.9(2) . . . . ?
C24 N20 C21 C22 -176.3(3) . . . . ?
C24 N20 C21 C30 5.0(4) . . . . ?
C27 N23 C19 Rh1 -10.1(3) . . . . ?
C27 N23 C19 N20 172.4(2) . . . . ?
C27 N23 C22 C21 -172.2(2) . . . . ?
C27 N23 C22 C31 12.4(4) . . . . ?
C30 C21 C22 N23 178.6(3) . . . . ?
C30 C21 C22 C31 -6.2(5) . . . . ?
N106 C107 C108 N109 -0.5(4) . . . . ?
N106 C107 C108 C117 -178.4(4) . . . . ?
N119 C120 C121 N122 0.3(3) . . . . ?
N119 C120 C121 C130 179.4(3) . . . . ?
C105 N106 C107 C108 0.7(4) . . . . ?
C105 N106 C107 C116 -177.8(3) . . . . ?
C105 N106 C110 C111 105.7(4) . . . . ?
C105 N106 C110 C112 -126.7(4) . . . . ?
C105 N109 C108 C107 0.1(4) . . . . ?
C105 N109 C108 C117 178.1(3) . . . . ?
C105 N109 C113 C114 -119.2(3) . . . . ?
C105 N109 C113 C115 112.9(3) . . . . ?
C107 N106 C105 Rh10 177.8(2) . . . . ?
C107 N106 C105 N109 -0.6(3) . . . . ?
C107 N106 C110 C111 -71.5(5) . . . . ?
C107 N106 C110 C112 56.2(5) . . . . ?
C108 N109 C105 Rh10 -178.0(2) . . . . ?
C108 N109 C105 N106 0.3(3) . . . . ?
C108 N109 C113 C114 62.5(4) . . . . ?
C108 N109 C113 C115 -65.4(4) . . . . ?
C110 N106 C105 Rh10 0.2(4) . . . . ?
C110 N106 C105 N109 -178.1(3) . . . . ?
C110 N106 C107 C108 178.1(3) . . . . ?
C110 N106 C107 C116 -0.4(6) . . . . ?
C113 N109 C105 Rh10 3.4(4) . . . . ?
C113 N109 C105 N106 -178.3(2) . . . . ?
C113 N109 C108 C107 178.6(3) . . . . ?
C113 N109 C108 C117 -3.4(5) . . . . ?
C116 C107 C108 N109 177.9(4) . . . . ?
C116 C107 C108 C117 0.0(6) . . . . ?
C118 N119 C120 C121 -0.5(3) . . . . ?
C118 N119 C120 C129 177.7(3) . . . . ?
C118 N119 C123 C124 107.2(3) . . . . ?
C118 N119 C123 C125 -125.5(3) . . . . ?
C118 N122 C121 C120 0.0(3) . . . . ?
C118 N122 C121 C130 -179.2(3) . . . . ?
C118 N122 C126 C127 -116.5(3) . . . . ?
C118 N122 C126 C128 115.0(3) . . . . ?
C120 N119 C118 Rh10 -178.7(2) . . . . ?
C120 N119 C118 N122 0.5(3) . . . . ?
C120 N119 C123 C124 -69.4(4) . . . . ?
C120 N119 C123 C125 57.9(4) . . . . ?
C121 N122 C118 Rh10 178.9(2) . . . . ?
C121 N122 C118 N119 -0.3(3) . . . . ?
C121 N122 C126 C127 62.3(4) . . . . ?
C121 N122 C126 C128 -66.2(4) . . . . ?
C123 N119 C118 Rh10 4.1(4) . . . . ?
C123 N119 C118 N122 -176.7(2) . . . . ?
C123 N119 C120 C121 176.5(3) . . . . ?
C123 N119 C120 C129 -5.4(5) . . . . ?
C126 N122 C118 Rh10 -2.1(4) . . . . ?
C126 N122 C118 N119 178.7(2) . . . . ?
C126 N122 C121 C120 -178.9(3) . . . . ?
C126 N122 C121 C130 1.9(5) . . . . ?
C129 C120 C121 N122 -177.8(3) . . . . ?
C129 C120 C121 C130 1.4(6) . . . . ?
C201 C202 C203 C204 -0.1(4) . . . . ?
C201 C202 C203 C207 179.5(2) . . . . ?
C202 C201 C206 C205 1.0(4) . . . . ?
C202 C201 B200 C209 91.2(3) . . . . ?
C202 C201 B200 C217 -33.1(3) . . . . ?
C202 C201 B200 C225 -148.6(2) . . . . ?
C202 C203 C204 C205 0.3(4) . . . . ?
C202 C203 C207 F201 60.0(3) . . . . ?
C202 C203 C207 F202 -56.7(4) . . . . ?
C202 C203 C207 F203 179.1(3) . . . . ?
C202 C203 C207 F301 -120.9(10) . . . . ?
C202 C203 C207 F302 123.0(10) . . . . ?
C202 C203 C207 F303 -1.8(11) . . . . ?
C203 C204 C205 C206 0.1(4) . . . . ?
C203 C204 C205 C208 178.5(3) . . . . ?
C204 C203 C207 F201 -120.5(3) . . . . ?
C204 C203 C207 F202 122.9(3) . . . . ?
C204 C203 C207 F203 -1.3(4) . . . . ?
C204 C203 C207 F301 58.7(10) . . . . ?
C204 C203 C207 F302 -57.5(10) . . . . ?
C204 C203 C207 F303 177.7(11) . . . . ?
C204 C205 C206 C201 -0.7(4) . . . . ?
C204 C205 C208 F204 46.0(4) . . . . ?
C204 C205 C208 F205 -75.0(4) . . . . ?
C204 C205 C208 F206 164.9(3) . . . . ?
C206 C201 C202 C203 -0.5(4) . . . . ?
C206 C201 B200 C209 -81.0(3) . . . . ?
C206 C201 B200 C217 154.7(2) . . . . ?
C206 C201 B200 C225 39.2(3) . . . . ?
C206 C205 C208 F204 -135.6(3) . . . . ?
C206 C205 C208 F205 103.4(4) . . . . ?
C206 C205 C208 F206 -16.7(4) . . . . ?
C207 C203 C204 C205 -179.2(2) . . . . ?
C208 C205 C206 C201 -179.1(3) . . . . ?
C209 C210 C211 C212 -1.7(4) . . . . ?
C209 C210 C211 C215 176.2(2) . . . . ?
C210 C209 C214 C213 -0.8(4) . . . . ?
C210 C209 B200 C201 -87.6(3) . . . . ?
C210 C209 B200 C217 34.4(3) . . . . ?
C210 C209 B200 C225 150.9(2) . . . . ?
C210 C211 C212 C213 -0.6(4) . . . . ?
C210 C211 C215 F207 -75.8(3) . . . . ?
C210 C211 C215 F208 42.7(4) . . . . ?
C210 C211 C215 F209 162.2(3) . . . . ?
C211 C212 C213 C214 2.1(4) . . . . ?
C211 C212 C213 C216 -176.6(3) . . . . ?
C212 C211 C215 F207 102.2(3) . . . . ?
C212 C211 C215 F208 -139.4(3) . . . . ?
C212 C211 C215 F209 -19.9(4) . . . . ?
C212 C213 C214 C209 -1.4(4) . . . . ?
C212 C213 C216 F210 -41.4(6) . . . . ?
C212 C213 C216 F211 72.3(6) . . . . ?
C212 C213 C216 F212 -165.9(5) . . . . ?
C212 C213 C216 F310 127.0(9) . . . . ?
C212 C213 C216 F311 -119.1(9) . . . . ?
C212 C213 C216 F312 1.1(8) . . . . ?
C214 C209 C210 C211 2.3(4) . . . . ?
C214 C209 B200 C201 85.3(3) . . . . ?
C214 C209 B200 C217 -152.7(2) . . . . ?
C214 C209 B200 C225 -36.1(3) . . . . ?
C214 C213 C216 F210 139.9(6) . . . . ?
C214 C213 C216 F211 -106.4(5) . . . . ?
C214 C213 C216 F212 15.4(6) . . . . ?
C214 C213 C216 F310 -51.7(10) . . . . ?
C214 C213 C216 F311 62.3(9) . . . . ?
C214 C213 C216 F312 -177.6(8) . . . . ?
C215 C211 C212 C213 -178.5(3) . . . . ?
C216 C213 C214 C209 177.3(3) . . . . ?
C217 C218 C219 C220 -1.0(4) . . . . ?
C217 C218 C219 C223 -179.7(2) . . . . ?
C218 C217 C222 C221 0.9(4) . . . . ?
C218 C217 B200 C201 -45.7(3) . . . . ?
C218 C217 B200 C209 -163.1(2) . . . . ?
C218 C217 B200 C225 75.8(3) . . . . ?
C218 C219 C220 C221 0.5(4) . . . . ?
C218 C219 C223 F213 73.8(3) . . . . ?
C218 C219 C223 F214 -45.8(3) . . . . ?
C218 C219 C223 F215 -166.7(3) . . . . ?
C219 C220 C221 C222 0.7(4) . . . . ?
C219 C220 C221 C224 -178.5(2) . . . . ?
C220 C219 C223 F213 -104.8(3) . . . . ?
C220 C219 C223 F214 135.5(3) . . . . ?
C220 C219 C223 F215 14.6(4) . . . . ?
C220 C221 C222 C217 -1.5(4) . . . . ?
C220 C221 C224 F216 -3.7(4) . . . . ?
C220 C221 C224 F217 -128.3(3) . . . . ?
C220 C221 C224 F218 113.2(3) . . . . ?
C222 C217 C218 C219 0.3(4) . . . . ?
C222 C217 B200 C201 141.9(2) . . . . ?
C222 C217 B200 C209 24.4(3) . . . . ?
C222 C217 B200 C225 -96.6(3) . . . . ?
C222 C221 C224 F216 177.1(3) . . . . ?
C222 C221 C224 F217 52.4(4) . . . . ?
C222 C221 C224 F218 -66.1(4) . . . . ?
C223 C219 C220 C221 179.1(2) . . . . ?
C224 C221 C222 C217 177.8(2) . . . . ?
C225 C226 C227 C228 -0.2(5) . . . . ?
C225 C226 C227 C231 177.8(3) . . . . ?
C226 C225 C230 C229 -0.1(4) . . . . ?
C226 C225 B200 C201 29.7(3) . . . . ?
C226 C225 B200 C209 145.4(2) . . . . ?
C226 C225 B200 C217 -90.8(3) . . . . ?
C226 C227 C228 C229 -0.1(5) . . . . ?
C226 C227 C231 F219 48.5(5) . . . . ?
C226 C227 C231 F220 -68.7(7) . . . . ?
C226 C227 C231 F221 157.7(4) . . . . ?
C226 C227 C231 F319 -122.4(5) . . . . ?
C226 C227 C231 F320 128.1(6) . . . . ?
C226 C227 C231 F321 -13.4(7) . . . . ?
C227 C228 C229 C230 0.2(5) . . . . ?
C227 C228 C229 C232 179.9(3) . . . . ?
C228 C227 C231 F219 -133.4(4) . . . . ?
C228 C227 C231 F220 109.4(7) . . . . ?
C228 C227 C231 F221 -24.3(6) . . . . ?
C228 C227 C231 F319 55.6(5) . . . . ?
C228 C227 C231 F320 -53.8(7) . . . . ?
C228 C227 C231 F321 164.6(6) . . . . ?
C228 C229 C230 C225 -0.1(5) . . . . ?
C228 C229 C232 F222 -51.8(5) . . . . ?
C228 C229 C232 F223 70.1(5) . . . . ?
C228 C229 C232 F224 -165.2(4) . . . . ?
C228 C229 C232 F322 157.5(5) . . . . ?
C228 C229 C232 F323 -70.2(5) . . . . ?
C228 C229 C232 F324 43.9(5) . . . . ?
C230 C225 C226 C227 0.3(4) . . . . ?
C230 C225 B200 C201 -157.1(2) . . . . ?
C230 C225 B200 C209 -41.5(3) . . . . ?
C230 C225 B200 C217 82.3(3) . . . . ?
C230 C229 C232 F222 127.8(5) . . . . ?
C230 C229 C232 F223 -110.3(5) . . . . ?
C230 C229 C232 F224 14.4(5) . . . . ?
C230 C229 C232 F322 -22.8(6) . . . . ?
C230 C229 C232 F323 109.4(5) . . . . ?
C230 C229 C232 F324 -136.4(4) . . . . ?
C231 C227 C228 C229 -178.1(3) . . . . ?
C232 C229 C230 C225 -179.8(3) . . . . ?
B200 C201 C202 C203 -173.2(2) . . . . ?
B200 C201 C206 C205 173.6(2) . . . . ?
B200 C209 C210 C211 175.6(2) . . . . ?
B200 C209 C214 C213 -174.3(2) . . . . ?
B200 C217 C218 C219 -172.9(2) . . . . ?
B200 C217 C222 C221 173.6(2) . . . . ?
B200 C225 C226 C227 173.7(3) . . . . ?
B200 C225 C230 C229 -173.7(3) . . . . ?
C401 C402 C403 C404 0.3(4) . . . . ?
C401 C402 C403 C407 -179.7(2) . . . . ?
C402 C401 C406 C405 -1.3(4) . . . . ?
C402 C401 B400 C409 75.8(3) . . . . ?
C402 C401 B400 C417 -44.1(3) . . . . ?
C402 C401 B400 C425 -160.9(2) . . . . ?
C402 C403 C404 C405 -0.9(4) . . . . ?
C402 C403 C407 F401 60.8(4) . . . . ?
C402 C403 C407 F402 -62.1(5) . . . . ?
C402 C403 C407 F403 168.0(3) . . . . ?
C402 C403 C407 F501 -135.9(4) . . . . ?
C402 C403 C407 F502 95.2(5) . . . . ?
C402 C403 C407 F503 -29.2(5) . . . . ?
C403 C404 C405 C406 0.3(4) . . . . ?
C403 C404 C405 C408 178.6(3) . . . . ?
C404 C403 C407 F401 -119.3(4) . . . . ?
C404 C403 C407 F402 117.8(5) . . . . ?
C404 C403 C407 F403 -12.1(4) . . . . ?
C404 C403 C407 F501 44.1(4) . . . . ?
C404 C403 C407 F502 -84.8(5) . . . . ?
C404 C403 C407 F503 150.7(4) . . . . ?
C404 C405 C406 C401 0.8(4) . . . . ?
C404 C405 C408 F404 29.5(4) . . . . ?
C404 C405 C408 F405 -90.1(4) . . . . ?
C404 C405 C408 F406 151.3(3) . . . . ?
C406 C401 C402 C403 0.8(4) . . . . ?
C406 C401 B400 C409 -93.4(3) . . . . ?
C406 C401 B400 C417 146.7(2) . . . . ?
C406 C401 B400 C425 29.9(3) . . . . ?
C406 C405 C408 F404 -152.2(3) . . . . ?
C406 C405 C408 F405 88.1(3) . . . . ?
C406 C405 C408 F406 -30.5(4) . . . . ?
C407 C403 C404 C405 179.2(2) . . . . ?
C408 C405 C406 C401 -177.4(3) . . . . ?
C409 C410 C411 C412 2.2(5) . . . . ?
C409 C410 C411 C415 -176.1(3) . . . . ?
C410 C409 C414 C413 -1.3(4) . . . . ?
C410 C409 B400 C401 -89.1(3) . . . . ?
C410 C409 B400 C417 32.6(3) . . . . ?
C410 C409 B400 C425 148.5(2) . . . . ?
C410 C411 C412 C413 -1.2(4) . . . . ?
C410 C411 C415 F407 -56.9(5) . . . . ?
C410 C411 C415 F408 57.1(5) . . . . ?
C410 C411 C415 F409 -178.6(5) . . . . ?
C410 C411 C415 F507 99.5(5) . . . . ?
C410 C411 C415 F508 -146.6(5) . . . . ?
C410 C411 C415 F509 -23.4(6) . . . . ?
C411 C412 C413 C414 -0.9(4) . . . . ?
C411 C412 C413 C416 176.9(3) . . . . ?
C412 C411 C415 F407 124.8(5) . . . . ?
C412 C411 C415 F408 -121.2(5) . . . . ?
C412 C411 C415 F409 3.1(6) . . . . ?
C412 C411 C415 F507 -78.9(6) . . . . ?
C412 C411 C415 F508 35.1(6) . . . . ?
C412 C411 C415 F509 158.3(6) . . . . ?
C412 C413 C414 C409 2.3(4) . . . . ?
C412 C413 C416 F410 3.6(4) . . . . ?
C412 C413 C416 F411 123.8(3) . . . . ?
C412 C413 C416 F412 -115.5(3) . . . . ?
C414 C409 C410 C411 -0.9(4) . . . . ?
C414 C409 B400 C401 83.9(3) . . . . ?
C414 C409 B400 C417 -154.4(2) . . . . ?
C414 C409 B400 C425 -38.4(3) . . . . ?
C414 C413 C416 F410 -178.5(3) . . . . ?
C414 C413 C416 F411 -58.3(3) . . . . ?
C414 C413 C416 F412 62.4(4) . . . . ?
C415 C411 C412 C413 177.1(3) . . . . ?
C416 C413 C414 C409 -175.6(2) . . . . ?
C417 C418 C419 C420 0.2(4) . . . . ?
C417 C418 C419 C423 -179.7(3) . . . . ?
C418 C417 C422 C421 0.7(4) . . . . ?
C418 C417 B400 C401 -25.9(4) . . . . ?
C418 C417 B400 C409 -140.3(3) . . . . ?
C418 C417 B400 C425 96.8(3) . . . . ?
C418 C419 C420 C421 0.3(4) . . . . ?
C418 C419 C423 F413 68.2(7) . . . . ?
C418 C419 C423 F414 -51.9(6) . . . . ?
C418 C419 C423 F415 -169.5(7) . . . . ?
C418 C419 C423 F513 -87.0(9) . . . . ?
C418 C419 C423 F514 149.9(6) . . . . ?
C418 C419 C423 F515 34.9(7) . . . . ?
C419 C420 C421 C422 -0.3(4) . . . . ?
C419 C420 C421 C424 -177.8(3) . . . . ?
C420 C419 C423 F413 -111.7(7) . . . . ?
C420 C419 C423 F414 128.2(5) . . . . ?
C420 C419 C423 F415 10.6(7) . . . . ?
C420 C419 C423 F513 93.1(9) . . . . ?
C420 C419 C423 F514 -30.0(7) . . . . ?
C420 C419 C423 F515 -145.1(7) . . . . ?
C420 C421 C422 C417 -0.2(4) . . . . ?
C420 C421 C424 F416 103.8(3) . . . . ?
C420 C421 C424 F417 -136.2(3) . . . . ?
C420 C421 C424 F418 -15.7(4) . . . . ?
C422 C417 C418 C419 -0.7(4) . . . . ?
C422 C417 B400 C401 161.3(2) . . . . ?
C422 C417 B400 C409 46.9(3) . . . . ?
C422 C417 B400 C425 -76.0(3) . . . . ?
C422 C421 C424 F416 -73.8(4) . . . . ?
C422 C421 C424 F417 46.3(4) . . . . ?
C422 C421 C424 F418 166.7(3) . . . . ?
C423 C419 C420 C421 -179.7(3) . . . . ?
C424 C421 C422 C417 177.4(2) . . . . ?
C425 C426 C427 C428 1.5(4) . . . . ?
C425 C426 C427 C431 -179.1(2) . . . . ?
C426 C425 C430 C429 -2.0(3) . . . . ?
C426 C425 B400 C401 50.1(3) . . . . ?
C426 C425 B400 C409 166.2(2) . . . . ?
C426 C425 B400 C417 -73.1(3) . . . . ?
C426 C427 C428 C429 -1.9(4) . . . . ?
C426 C427 C431 F419 48.2(3) . . . . ?
C426 C427 C431 F420 -70.4(3) . . . . ?
C426 C427 C431 F421 169.3(2) . . . . ?
C427 C428 C429 C430 0.4(4) . . . . ?
C427 C428 C429 C432 -179.2(2) . . . . ?
C428 C427 C431 F419 -132.4(3) . . . . ?
C428 C427 C431 F420 109.0(3) . . . . ?
C428 C427 C431 F421 -11.3(4) . . . . ?
C428 C429 C430 C425 1.6(4) . . . . ?
C428 C429 C432 F422 -7.3(4) . . . . ?
C428 C429 C432 F423 106.4(3) . . . . ?
C428 C429 C432 F424 -137.1(4) . . . . ?
C428 C429 C432 F522 -173.4(9) . . . . ?
C428 C429 C432 F523 -60.9(8) . . . . ?
C428 C429 C432 F524 59.8(11) . . . . ?
C430 C425 C426 C427 0.5(3) . . . . ?
C430 C425 B400 C401 -137.7(2) . . . . ?
C430 C425 B400 C409 -21.7(3) . . . . ?
C430 C425 B400 C417 99.1(3) . . . . ?
C430 C429 C432 F422 173.0(3) . . . . ?
C430 C429 C432 F423 -73.2(3) . . . . ?
C430 C429 C432 F424 43.3(4) . . . . ?
C430 C429 C432 F522 6.9(9) . . . . ?
C430 C429 C432 F523 119.5(8) . . . . ?
C430 C429 C432 F524 -119.8(10) . . . . ?
C431 C427 C428 C429 178.7(2) . . . . ?
C432 C429 C430 C425 -178.8(2) . . . . ?
B400 C401 C402 C403 -169.1(2) . . . . ?
B400 C401 C406 C405 168.4(2) . . . . ?
B400 C409 C410 C411 172.7(3) . . . . ?
B400 C409 C414 C413 -174.8(2) . . . . ?
B400 C417 C418 C419 -173.7(2) . . . . ?
B400 C417 C422 C421 174.1(2) . . . . ?
B400 C425 C426 C427 173.2(2) . . . . ?
B400 C425 C430 C429 -174.4(2) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
