# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1536898'
_audit_update_record             
;
2017-03-09 deposited with the CCDC.
2017-07-03 downloaded from the CCDC.
;
_chemical_formula_moiety         'C52 H38 F1 O13 Rh1 S32'
# Given Formula = C52 H41 F1 O13 Rh1 S32
# Dc = 1.86 Fooo = 4080.00 Mu = 12.27 M = 1010.95
# Found Formula = C52 H38 F1 O13 Rh1 S32
# Dc = 1.86 FOOO = 4080.00 Mu = 12.27 M = 1009.44
_chemical_formula_sum            'C52 H38 F1 O13 Rh1 S32'
_chemical_formula_weight         2018.88
# choose from: rm (reference molecule of known chirality),
# ad (anomolous dispersion - Flack), rmad (rm and ad),
# syn (from synthesis), unk (unknown) or . (not applicable).
_chemical_absolute_configuration .
_chemical_compound_source        ?
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
F 0.0171 0.0103 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476
0.2776 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
S 0.1246 0.1234 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720
0.8669 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Rh -1.1178 0.9187 19.2957 0.7515 14.3501 8.2176 4.7343 25.8749 1.2892 98.6062
5.3280 'International Tables Vol C 4.2.6.8 and 6.1.1.4'

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z
3 x+1/2,y+1/2,z
4 -x+1/2,-y+1/2,-z
5 -x,y,-z+1/2
6 x,-y,z+1/2
7 -x+1/2,y+1/2,-z+1/2
8 x+1/2,-y+1/2,z+1/2

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1 '
_symmetry_space_group_name_Hall  ?
#---------------------------------------------------------------
# _oxford_ data items, April 2010:
# There is some uncertainty about the correct way of forming local data
# names, e.g.
# _atom_site_special_shape_oxford
# or
# _oxford_atom_site_special_shape
# see:
# http://www.iucr.org/resources/cif/spec/version1.1/semantics#namespace
# A reserved prefix, e.g. foo, must be used in the following way
# " If the data file contains items defined in a DDL1 dictionary, the
# local data names assigned under the reserved prefix must contain it as
# their first component, e.g. _foo_atom_site_my_item. "
# However, this seems to say the opposite:
# http://www.iucr.org/__data/iucr/cif/standard/cifstd8.html
# According to advice from the IUCr, CRYSTALS is correct
#---------------------------------------------------------------
# End of 'script/refcif.dat'
#end of refcif
_cell_length_a                   10.32638(12)
_cell_length_b                   19.9527(3)
_cell_length_c                   35.0343(5)
_cell_angle_alpha                90
_cell_angle_beta                 93.1002(12)
_cell_angle_gamma                90
_cell_volume                     7207.87(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12891
_cell_measurement_temperature    294
_cell_measurement_theta_max      28
_cell_measurement_theta_min      4
_exptl_absorpt_coefficient_mu    1.227
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_correction_T_min  0.78
# Sheldrick geometric approximatio 0.77 0.87
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
 Analytical Absorption (De Meulenaer & Tompa, 1965) 
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.860
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
# Non-dispersive F(000):
_exptl_crystal_F_000             4080
_exptl_crystal_size_max          0.247
_exptl_crystal_size_mid          0.213
_exptl_crystal_size_min          0.112
_exptl_special_details           
;
 The crystal was 
placed in the cold stream of an Oxford 
Cryosystems open-flow nitrogen cryostat (Cosier & 
Glazer, 1986) with a nominal stability of 0.1K. 
 
Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105-107. 
;
_diffrn_reflns_av_R_equivalents  0.025
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            24844
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         28.227
# Number of reflections without Friedels Law is 0
# Number of reflections with Friedels Law is 7488
# Theoretical number of reflections is about 12695
_diffrn_reflns_theta_min         3.098
_diffrn_ambient_temperature      294
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.841
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Oxford Diffraction Gemini'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_reflns_limit_h_max              12
_reflns_limit_h_min              -12
_reflns_limit_k_max              24
_reflns_limit_k_min              0
_reflns_limit_l_max              46
_reflns_limit_l_min              0
_reflns_number_gt                5960
_reflns_number_total             7488
# The values computed with a 2 sigma cutoff - a la SHELX
_reflns_threshold_expression     I>2.0σ(I)
_computing_cell_refinement       'CrysAlisPro, (Agilent, 2011)'
# If a reference occurs more than once, delete the author
# and date from subsequent references.
_computing_data_collection       'Gemini, (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlisPro, (Agilent, 2011)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_refine_diff_density_max         1.11
_refine_diff_density_min         -0.64
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.8084
_refine_ls_hydrogen_treatment    mixed #undef, noref, refall,
_refine_ls_matrix_type           full
_refine_ls_number_parameters     482
_refine_ls_number_reflns         6318
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0451
_refine_ls_R_factor_gt           0.0418
_refine_ls_shift/su_max          0.0010413
_refine_ls_shift/su_mean         0.0000469
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 0.146E+04 0.237E+04 0.147E+04 623. 151. 
;
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0821
_refine_ls_wR_factor_gt          0.0813
_refine_ls_wR_factor_ref         0.0821
_refine_special_details          
;
? 
;
# _atom_sites_solution_secondary difmap
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct #heavy,direct,difmap,geom,iterative
# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3
# Replace last . with number of unfound hydrogen atoms attached to an atom.
# ..._refinement_flags_...
# . no refinement constraints S special position constraint on site
# G rigid group refinement of site R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond) P partial occupancy constraint
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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
C20 C 0.7614(5) 0.2635(3) 0.32332(12) 0.0733 1.0000 Uani . . . . . .
C19 C 0.8284(5) 0.1982(3) 0.33123(13) 0.0673 1.0000 Uani . . . . . .
C18 C 0.6611(4) 0.24147(17) 0.39375(9) 0.0361 1.0000 Uani . . . . . .
C17 C 0.7705(3) 0.20876(17) 0.40484(10) 0.0355 1.0000 Uani . . . . . .
C16 C 0.6257(3) 0.20162(17) 0.46223(9) 0.0321 1.0000 Uani . . . . . .
C15 C 0.5759(3) 0.18792(17) 0.49669(9) 0.0314 1.0000 Uani . . . . . .
C14 C 0.4349(3) 0.17952(17) 0.55504(9) 0.0330 1.0000 Uani . . . . . .
C13 C 0.5450(3) 0.14702(17) 0.56549(9) 0.0314 1.0000 Uani . . . . . .
C12 C 0.3581(4) 0.1697(2) 0.62875(10) 0.0424 1.0000 Uani . . . . . .
C11 C 0.4340(4) 0.10543(19) 0.63067(11) 0.0404 1.0000 Uani . . . . . .
C10 C 0.8419(6) 0.6082(4) 0.33350(14) 0.0874 1.0000 Uani . . . . . .
C9b C 0.9768(8) 0.6012(5) 0.3449(2) 0.0473 0.5000 Uani . . . . . .
C8 C 0.7722(3) 0.61758(17) 0.40688(10) 0.0342 1.0000 Uani . . . . . .
C7 C 0.8806(3) 0.58434(17) 0.41811(9) 0.0331 1.0000 Uani . . . . . .
C6 C 0.7316(3) 0.57295(17) 0.47414(9) 0.0322 1.0000 Uani . . . . . .
C5 C 0.6803(3) 0.55977(17) 0.50823(9) 0.0315 1.0000 Uani . . . . . .
C4 C 0.5328(3) 0.55334(17) 0.56499(9) 0.0326 1.0000 Uani . . . . . .
C3 C 0.6393(3) 0.51867(17) 0.57633(9) 0.0326 1.0000 Uani . . . . . .
C2a C 0.4700(13) 0.5573(7) 0.6387(5) 0.0421 0.5000 Uani . . . . . .
C1b C 0.5564(12) 0.5268(9) 0.6480(3) 0.0827 0.5000 Uani . . . . . .
C21 C 0.9510(4) 0.2828(2) 0.23221(11) 0.0447 1.0000 Uani . . . . . .
S16 S 0.61734(13) 0.27673(6) 0.34950(3) 0.0590 1.0000 Uani . . . . . .
S15 S 0.90555(11) 0.19428(5) 0.37833(3) 0.0507 1.0000 Uani . . . . . .
S14 S 0.54072(9) 0.24673(5) 0.42675(3) 0.0392 1.0000 Uani . . . . . .
S13 S 0.77788(8) 0.17407(5) 0.45054(3) 0.0376 1.0000 Uani . . . . . .
S12 S 0.42357(9) 0.21441(5) 0.50900(2) 0.0386 1.0000 Uani . . . . . .
S11 S 0.66332(8) 0.14273(5) 0.53165(2) 0.0358 1.0000 Uani . . . . . .
S10 S 0.29771(9) 0.19280(5) 0.58092(3) 0.0450 1.0000 Uani . . . . . .
S9 S 0.58805(9) 0.10925(5) 0.60916(3) 0.0425 1.0000 Uani . . . . . .
S8 S 0.74070(11) 0.65698(6) 0.36294(3) 0.0514 1.0000 Uani . . . . . .
S7 S 1.01833(9) 0.57304(5) 0.39243(3) 0.0447 1.0000 Uani . . . . . .
S6 S 0.64694(8) 0.61816(5) 0.43846(2) 0.0388 1.0000 Uani . . . . . .
S5 S 0.88284(8) 0.54364(5) 0.46237(3) 0.0371 1.0000 Uani . . . . . .
S4 S 0.52746(8) 0.58845(5) 0.51929(2) 0.0384 1.0000 Uani . . . . . .
S3 S 0.76066(8) 0.51221(5) 0.54362(2) 0.0367 1.0000 Uani . . . . . .
S2 S 0.39545(10) 0.56965(6) 0.59025(3) 0.0527 1.0000 Uani . . . . . .
S1 S 0.67517(9) 0.48149(5) 0.62082(3) 0.0464 1.0000 Uani . . . . . .
Rh1 Rh 1.0000 0.416574(19) 0.2500 0.0332 1.0000 Uani S T . . . .
O3 O 1.1592(2) 0.42315(13) 0.21894(7) 0.0419 1.0000 Uani . . . . . .
C22 C 1.2327(4) 0.47156(19) 0.23048(10) 0.0403 1.0000 Uani . . . . . .
O4 O 1.3288(3) 0.49101(17) 0.21501(9) 0.0612 1.0000 Uani . . . . . .
C23 C 1.1951(4) 0.50787(19) 0.26772(10) 0.0388 1.0000 Uani . . . . . .
O5 O 1.0900(2) 0.48855(13) 0.28157(7) 0.0408 1.0000 Uani . . . . . .
O6 O 1.2659(3) 0.55160(16) 0.28182(9) 0.0593 1.0000 Uani . . . . . .
O2 O 0.9187(3) 0.34021(13) 0.21935(7) 0.0447 1.0000 Uani . . . . . .
O1 O 0.9124(3) 0.22897(15) 0.21916(10) 0.0659 1.0000 Uani . . . . . .
F1 F 0.5000 0.1593(7) 0.2500 0.2532 1.0000 Uani S T . . . .
C24 C 0.5000 0.2251(5) 0.2500 0.1198 1.0000 Uani S T . . . .
C25 C 0.4054(7) 0.2585(5) 0.2691(2) 0.1022 1.0000 Uani . . . . . .
C26 C 0.4074(7) 0.3260(5) 0.2695(2) 0.1101 1.0000 Uani . . . . . .
C27 C 0.500000(7) 0.3580(6) 0.250000(7) 0.1073 1.0000 Uani S T . . . .
O7 O 0.5000 0.5967(3) 0.2500 0.0837 1.0000 Uani DS T . . . .
H20a H 0.8206 0.3008 0.3291 0.0873 1.0000 Uiso R . . . . .
H20b H 0.7311 0.2643 0.2970 0.0871 1.0000 Uiso R . . . . .
H19a H 0.8960 0.1918 0.3134 0.0833 1.0000 Uiso R . . . . .
H19b H 0.7648 0.1623 0.3281 0.0831 1.0000 Uiso R . . . . .
H11a H 0.4538 0.0940 0.6572 0.0481 1.0000 Uiso R . . . . .
H11b H 0.3848 0.0703 0.6179 0.0480 1.0000 Uiso R . . . . .
H25 H 0.3417 0.2344 0.2817 0.1232 1.0000 Uiso R . . . . .
H27 H 0.5000 0.4065 0.2500 0.1590 1.0000 Uiso RS . . . . .
H12a H 0.4129 0.2060 0.6382 0.0517 1.0000 Uiso R . . . . .
H12b H 0.2847 0.1659 0.6436 0.0525 1.0000 Uiso R . . . . .
H7a H 0.5000 0.6387(10) 0.2500 0.1182 1.0000 Uiso DS . . . . .
H7b H 0.429(4) 0.580(3) 0.255(2) 0.1184 1.0000 Uiso D . . . . .
C9a C 0.9273(10) 0.5636(5) 0.3458(2) 0.0553 0.5000 Uani . . . . . .
C1a C 0.5255(7) 0.4854(4) 0.6439(2) 0.0279 0.5000 Uani . . . . . .
C2b C 0.4281(15) 0.5345(8) 0.6350(5) 0.0585 0.5000 Uani . . . . . .
H10a H 0.8898 0.6402 0.3200 0.1066 0.5000 Uiso R . . . . .
H10b H 0.7840 0.5851 0.3161 0.1066 0.5000 Uiso R . . . . .
H9ba H 1.0166 0.6437 0.3420 0.0583 0.5000 Uiso R . . . . .
H9bb H 1.0129 0.5705 0.3280 0.0583 0.5000 Uiso R . . . . .
H9bc H 0.9906 0.5612 0.3272 0.0670 0.5000 Uiso R . . . . .
H9a H 0.8824 0.5221 0.3466 0.0670 0.5000 Uiso R . . . . .
H2aa H 0.5923 0.5702 0.6523 0.1141 0.5000 Uiso R . . . . .
H1ba H 0.5555 0.5034 0.6718 0.1141 0.5000 Uiso R . . . . .
H1bb H 0.5394 0.4760 0.6704 0.0377 0.5000 Uiso R . . . . .
H1a H 0.4661 0.4537 0.6327 0.0377 0.5000 Uiso R . . . . .
H2ab H 0.4092 0.5608 0.6546 0.0540 0.5000 Uiso R . . . . .
H2ac H 0.5407 0.5873 0.6419 0.0540 0.5000 Uiso R . . . . .
H2ad H 0.3937 0.5655 0.6524 0.0877 0.5000 Uiso R . . . . .
H2ae H 0.3837 0.4930 0.6365 0.0877 0.5000 Uiso R . . . . .
H26 H 0.3463 0.3513 0.2828 0.1318 1.0000 Uiso R . . . . .


loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C20 . C19 . 1.494(8) yes
C20 . S16 . 1.809(5) yes
C20 . H20a . 0.975 no
C20 . H20b . 0.956 no
C19 . S15 . 1.795(5) yes
C19 . H19a . 0.972 no
C19 . H19b . 0.974 no
C18 . C17 . 1.344(5) yes
C18 . S16 . 1.740(3) yes
C18 . S14 . 1.746(4) yes
C17 . S15 . 1.741(4) yes
C17 . S13 . 1.742(3) yes
C16 . C15 . 1.365(5) yes
C16 . S14 . 1.734(3) yes
C16 . S13 . 1.735(3) yes
C15 . S12 . 1.736(3) yes
C15 . S11 . 1.735(3) yes
C14 . C13 . 1.342(5) yes
C14 . S12 . 1.755(3) yes
C14 . S10 . 1.743(3) yes
C13 . S11 . 1.750(3) yes
C13 . S9 . 1.741(3) yes
C12 . C11 . 1.502(5) yes
C12 . S10 . 1.816(4) yes
C12 . H12a . 0.967 no
C12 . H12b . 0.944 no
C11 . S9 . 1.798(4) yes
C11 . H11a . 0.967 no
C11 . H11b . 0.963 no
C10 . C9b . 1.435(10) yes
C10 . S8 . 1.794(5) yes
C10 . C9a . 1.310(11) yes
C10 . H10a . 0.950 no
C10 . H10b . 0.950 no
C9b . S7 . 1.787(9) yes
C9b . H9ba . 0.950 no
C9b . H9bb . 0.943 no
C8 . C7 . 1.342(5) yes
C8 . S8 . 1.743(3) yes
C8 . S6 . 1.747(3) yes
C7 . S7 . 1.738(3) yes
C7 . S5 . 1.749(3) yes
C6 . C5 . 1.358(5) yes
C6 . S6 . 1.739(3) yes
C6 . S5 . 1.738(3) yes
C5 . S4 . 1.742(3) yes
C5 . S3 . 1.737(3) yes
C4 . C3 . 1.341(5) yes
C4 . S4 . 1.746(3) yes
C4 . S2 . 1.743(3) yes
C3 . S3 . 1.748(3) yes
C3 . S1 . 1.748(3) yes
C2a . S2 . 1.841(16) yes
C2a . C1a . 1.553(16) yes
C2a . H2ab . 0.865 no
C2a . H2ac . 0.945 no
C1b . S1 . 1.831(12) yes
C1b . C2b . 1.386(19) yes
C1b . H2aa . 0.950 no
C1b . H1ba . 0.957 no
C21 . C21 5_755 1.563(8) yes
C21 . O2 . 1.269(5) yes
C21 . O1 . 1.225(5) yes
S7 . C9a . 1.850(9) yes
S2 . C2b . 1.735(16) yes
S1 . C1a . 1.785(7) yes
Rh1 . O3 . 2.024(2) yes
Rh1 . O3 5_755 2.024(2) yes
Rh1 . O5 5_755 2.010(2) yes
Rh1 . O5 . 2.010(2) yes
Rh1 . O2 5_755 2.020(3) yes
Rh1 . O2 . 2.020(3) yes
O3 . C22 . 1.281(5) yes
C22 . O4 . 1.220(4) yes
C22 . C23 . 1.560(5) yes
C23 . O5 . 1.272(4) yes
C23 . O6 . 1.225(5) yes
F1 . C24 . 1.314(14) yes
C24 . C25 5_655 1.384(9) yes
C24 . C25 . 1.384(9) yes
C25 . C26 . 1.347(11) yes
C25 . H25 . 0.944 no
C26 . C27 . 1.364(9) yes
C26 . H26 . 0.950 no
C27 . H27 . 0.968 no
O7 . H7a . 0.839 no
O7 . H7b 5_655 0.838(14) no
O7 . H7b . 0.838(14) no
C9a . H9bc . 0.950 no
C9a . H9a . 0.950 no
C1a . H1bb . 0.950 no
C1a . H1a . 0.950 no
C2b . H2ad . 0.950 no
C2b . H2ae . 0.950 no

loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C19 . C20 . S16 . 114.7(3) yes
C19 . C20 . H20a . 110.3 no
C19 . C20 . H20b . 108.4 no
S16 . C20 . H20a . 107.9 no
S16 . C20 . H20b . 104.5 no
H20a . C20 . H20b . 110.8 no
C20 . C19 . S15 . 112.7(3) yes
C20 . C19 . H19a . 109.7 no
C20 . C19 . H19b . 108.6 no
S15 . C19 . H19a . 106.7 no
S15 . C19 . H19b . 109.5 no
H19a . C19 . H19b . 109.5 no
C17 . C18 . S16 . 128.9(3) yes
C17 . C18 . S14 . 117.1(3) yes
S16 . C18 . S14 . 113.9(2) yes
C18 . C17 . S15 . 127.7(3) yes
C18 . C17 . S13 . 116.9(3) yes
S15 . C17 . S13 . 115.3(2) yes
C15 . C16 . S14 . 122.5(3) yes
C15 . C16 . S13 . 122.3(3) yes
S14 . C16 . S13 . 115.16(19) yes
C16 . C15 . S12 . 123.3(3) yes
C16 . C15 . S11 . 121.5(3) yes
S12 . C15 . S11 . 115.25(19) yes
C13 . C14 . S12 . 117.1(3) yes
C13 . C14 . S10 . 129.2(3) yes
S12 . C14 . S10 . 113.70(19) yes
C14 . C13 . S11 . 116.8(3) yes
C14 . C13 . S9 . 128.4(3) yes
S11 . C13 . S9 . 114.81(19) yes
C11 . C12 . S10 . 114.3(3) yes
C11 . C12 . H12a . 109.2 no
C11 . C12 . H12b . 109.9 no
S10 . C12 . H12a . 106.9 no
S10 . C12 . H12b . 106.4 no
H12a . C12 . H12b . 110.1 no
C12 . C11 . S9 . 114.6(3) yes
C12 . C11 . H11a . 109.0 no
C12 . C11 . H11b . 109.8 no
S9 . C11 . H11a . 105.5 no
S9 . C11 . H11b . 107.0 no
H11a . C11 . H11b . 110.8 no
C9b . C10 . S8 . 118.6(5) yes
C9b . C10 . C9a . 38.4(5) yes
C9b . C10 . H10a . 71.4 no
C9b . C10 . H10b . 134.4 no
S8 . C10 . C9a . 125.6(5) yes
S8 . C10 . H10a . 104.9 no
S8 . C10 . H10b . 105.4 no
C9a . C10 . H10a . 105.2 no
C9a . C10 . H10b . 105.7 no
H10a . C10 . H10b . 109.5 no
C10 . C9b . S7 . 118.1(5) yes
C10 . C9b . H9ba . 107.5 no
C10 . C9b . H9bb . 107.3 no
S7 . C9b . H9ba . 107.4 no
S7 . C9b . H9bb . 107.3 no
H9ba . C9b . H9bb . 109.0 no
C7 . C8 . S8 . 126.5(3) yes
C7 . C8 . S6 . 116.9(3) yes
S8 . C8 . S6 . 116.54(19) yes
C8 . C7 . S7 . 127.2(3) yes
C8 . C7 . S5 . 117.4(3) yes
S7 . C7 . S5 . 115.26(19) yes
C5 . C6 . S6 . 121.9(3) yes
C5 . C6 . S5 . 122.8(3) yes
S6 . C6 . S5 . 115.30(19) yes
C6 . C5 . S4 . 122.2(3) yes
C6 . C5 . S3 . 122.7(3) yes
S4 . C5 . S3 . 115.10(18) yes
C3 . C4 . S4 . 117.6(3) yes
C3 . C4 . S2 . 128.5(3) yes
S4 . C4 . S2 . 113.86(19) yes
C4 . C3 . S3 . 116.7(3) yes
C4 . C3 . S1 . 127.9(3) yes
S3 . C3 . S1 . 115.38(19) yes
S2 . C2a . C1a . 111.5(9) yes
S2 . C2a . H2ab . 107.5 no
S2 . C2a . H2ac . 108.0 no
C1a . C2a . H2ab . 105.9 no
C1a . C2a . H2ac . 107.0 no
H2ab . C2a . H2ac . 117.0 no
S1 . C1b . C2b . 122.7(11) yes
S1 . C1b . H2aa . 105.5 no
S1 . C1b . H1ba . 104.4 no
C2b . C1b . H2aa . 108.0 no
C2b . C1b . H1ba . 106.6 no
H2aa . C1b . H1ba . 109.1 no
C21 5_755 C21 . O2 . 115.4(2) yes
C21 5_755 C21 . O1 . 118.8(3) yes
O2 . C21 . O1 . 125.8(4) yes
C20 . S16 . C18 . 102.2(2) yes
C19 . S15 . C17 . 98.9(2) yes
C18 . S14 . C16 . 95.31(16) yes
C17 . S13 . C16 . 95.50(16) yes
C14 . S12 . C15 . 95.24(16) yes
C13 . S11 . C15 . 95.59(16) yes
C12 . S10 . C14 . 101.15(17) yes
C11 . S9 . C13 . 101.36(17) yes
C10 . S8 . C8 . 100.2(2) yes
C9b . S7 . C7 . 106.2(3) yes
C9b . S7 . C9a . 28.9(4) yes
C7 . S7 . C9a . 94.6(3) yes
C8 . S6 . C6 . 95.23(16) yes
C7 . S5 . C6 . 94.89(16) yes
C4 . S4 . C5 . 95.06(16) yes
C3 . S3 . C5 . 95.51(16) yes
C4 . S2 . C2b . 105.1(6) yes
C2a . S2 . C4 . 97.6(5) yes
C2a . S2 . C2b . 20.2(5) yes
C3 . S1 . C1a . 103.8(3) yes
C1b . S1 . C3 . 97.9(4) yes
C1b . S1 . C1a . 28.6(5) yes
O3 5_755 Rh1 . O3 . 172.57(15) yes
O3 5_755 Rh1 . O5 5_755 83.38(10) yes
O3 . Rh1 . O5 . 83.38(10) yes
O3 5_755 Rh1 . O5 . 91.29(10) yes
O3 5_755 Rh1 . O2 . 90.48(11) yes
O3 5_755 Rh1 . O2 5_755 95.13(11) yes
O3 . Rh1 . O2 . 95.13(11) yes
O5 5_755 Rh1 . O3 . 91.29(10) yes
O5 5_755 Rh1 . O5 . 88.77(15) yes
O5 5_755 Rh1 . O2 . 94.59(11) yes
O5 . Rh1 . O2 . 176.36(11) yes
O2 5_755 Rh1 . O3 . 90.48(11) yes
O2 5_755 Rh1 . O5 5_755 176.36(11) yes
O2 5_755 Rh1 . O5 . 94.59(11) yes
O2 5_755 Rh1 . O2 . 82.09(15) yes
Rh1 . O3 . C22 . 111.4(2) yes
O3 . C22 . O4 . 125.6(4) yes
O3 . C22 . C23 . 116.4(3) yes
O4 . C22 . C23 . 118.0(4) yes
C22 . C23 . O5 . 115.8(3) yes
C22 . C23 . O6 . 119.9(3) yes
O5 . C23 . O6 . 124.4(3) yes
C23 . O5 . Rh1 . 112.7(2) yes
C21 . O2 . Rh1 . 113.5(2) yes
F1 . C24 . C25 . 118.8(5) yes
C25 5_655 C24 . F1 . 118.8(5) yes
C25 5_655 C24 . C25 . 122.5(10) yes
C24 . C25 . C26 . 118.4(9) yes
C24 . C25 . H25 . 120.5 no
C26 . C25 . H25 . 121.1 no
C25 . C26 . C27 . 118.3(9) yes
C25 . C26 . H26 . 121.8 no
C27 . C26 . H26 . 119.9 no
C26 5_655 C27 . C26 . 124.1(12) yes
C26 5_655 C27 . H27 . 117.9 no
C26 . C27 . H27 . 117.9 no
H7a . O7 . H7b . 114.0 no
H7b 5_655 O7 . H7a . 114.0 no
H7b 5_655 O7 . H7b . 130(10) no
C10 . C9a . H9bc . 106.5 no
C10 . C9a . H9a . 106.4 no
S7 . C9a . C10 . 121.5(6) yes
S7 . C9a . H9bc . 106.1 no
S7 . C9a . H9a . 106.7 no
H9bc . C9a . H9a . 109.5 no
C2a . C1a . S1 . 108.0(6) yes
C2a . C1a . H1bb . 109.4 no
C2a . C1a . H1a . 109.9 no
S1 . C1a . H1bb . 110.2 no
S1 . C1a . H1a . 109.8 no
H1bb . C1a . H1a . 109.5 no
C1b . C2b . H2ad . 104.2 no
C1b . C2b . H2ae . 109.9 no
S2 . C2b . C1b . 118.4(10) yes
S2 . C2b . H2ad . 104.8 no
S2 . C2b . H2ae . 109.4 no
H2ad . C2b . H2ae . 109.5 no

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C19 . H19a . O1 5_755 152.44(13) 0.972 2.451 3.342(8) yes
C11 . H11a . O2 8_455 131.14(10) 0.967 2.585 3.303(8) yes
O7 . H7a . O1 3_455 142.7(3) 0.839 2.263 2.974(8) yes
O7 . H7a . O1 7_655 142.7(3) 0.839 2.263 2.974(8) yes
O7 . H7b . O4 1_455 122(6) 0.838 2.446 2.973(8) yes
O7 . H7b . O6 1_455 163(7) 0.838 2.049 2.861(8) yes
C10 . H10b . O4 5_755 158.56(16) 0.950 2.436 3.338(8) yes
C9b . H9bb . O5 . 175.6(2) 0.943 2.469 3.410(8) yes
C9a . H9bb . O5 . 125.4(7) 1.117 2.469 3.246(8) yes
C9b . H9bc . O5 . 160.2(9) 1.027 2.426 3.410(8) yes
C9a . H9bc . O5 . 144.5(3) 0.950 2.426 3.246(8) yes
C2a . H2ab . O4 6_465 141.9(3) 0.865 2.536 3.261(8) yes
C2a . H2ad . O4 6_465 128(2) 0.960 2.586 3.261(8) yes

_oxford_diffrn_Wilson_B_factor   2.82
_oxford_diffrn_Wilson_scale      1.43
_oxford_refine_ls_R_factor_ref   0.0451
_oxford_refine_ls_scale          0.8910(16)
# The values computed with all filters except I/sigma
_oxford_reflns_number_all        6318
# The current dictionary definitions do not cover the
# situation where the reflections used for refinement were
# selected by a user-defined sigma threshold
# The values actually used during refinement
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1536901'
_audit_update_record             
;
2017-03-09 deposited with the CCDC.
2017-07-03 downloaded from the CCDC.
;
_chemical_formula_moiety         'C52 H38 Cl1 O13 Rh1 S32'
# Given Formula = C52 H40 Cl1 O13 Rh1 S32
# Dc = 1.87 Fooo = 4112.00 Mu = 12.56 M = 1018.68
# Found Formula = C52 H38 Cl1 O13 Rh1 S32
# Dc = 1.87 FOOO = 4112.00 Mu = 12.56 M = 1017.67
_chemical_formula_sum            'C52 H38 Cl1 O13 Rh1 S32'
_chemical_formula_weight         2035.33
# choose from: rm (reference molecule of known chirality),
# ad (anomolous dispersion - Flack), rmad (rm and ad),
# syn (from synthesis), unk (unknown) or . (not applicable).
_chemical_absolute_configuration .
_chemical_compound_source        ?
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
S 0.1246 0.1234 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720
0.8669 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Rh -1.1178 0.9187 19.2957 0.7515 14.3501 8.2176 4.7343 25.8749 1.2892 98.6062
5.3280 'International Tables Vol C 4.2.6.8 and 6.1.1.4'

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z
3 x+1/2,y+1/2,z
4 -x+1/2,-y+1/2,-z
5 x,-y,z+1/2
6 -x,y,-z+1/2
7 x+1/2,-y+1/2,z+1/2
8 -x+1/2,y+1/2,-z+1/2

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c '
_symmetry_space_group_name_Hall  ?
#---------------------------------------------------------------
# _oxford_ data items, April 2010:
# There is some uncertainty about the correct way of forming local data
# names, e.g.
# _atom_site_special_shape_oxford
# or
# _oxford_atom_site_special_shape
# see:
# http://www.iucr.org/resources/cif/spec/version1.1/semantics#namespace
# A reserved prefix, e.g. foo, must be used in the following way
# " If the data file contains items defined in a DDL1 dictionary, the
# local data names assigned under the reserved prefix must contain it as
# their first component, e.g. _foo_atom_site_my_item. "
# However, this seems to say the opposite:
# http://www.iucr.org/__data/iucr/cif/standard/cifstd8.html
# According to advice from the IUCr, CRYSTALS is correct
#---------------------------------------------------------------
# End of 'script/refcif.dat'
#end of refcif
_cell_length_a                   10.3180(3)
_cell_length_b                   20.0233(4)
_cell_length_c                   35.1173(6)
_cell_angle_alpha                90
_cell_angle_beta                 93.5628(18)
_cell_angle_gamma                90
_cell_volume                     7241.19(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11505
_cell_measurement_temperature    295
_cell_measurement_theta_max      28
_cell_measurement_theta_min      4
_exptl_absorpt_coefficient_mu    1.256
_exptl_absorpt_correction_T_max  0.90
_exptl_absorpt_correction_T_min  0.81
# Sheldrick geometric approximatio 0.56 0.90
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
 Analytical Absorption (De Meulenaer & Tompa, 1965) 
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.867
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
# Non-dispersive F(000):
_exptl_crystal_F_000             4112
_exptl_crystal_size_max          0.776
_exptl_crystal_size_mid          0.456
_exptl_crystal_size_min          0.087
_exptl_special_details           
;
 The crystal was 
placed in the cold stream of an Oxford 
Cryosystems open-flow nitrogen cryostat (Cosier & 
Glazer, 1986) with a nominal stability of 0.1K. 
 
Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105-107. 
;
_diffrn_reflns_av_R_equivalents  0.032
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            35653
_diffrn_reflns_theta_full        25.111
_diffrn_reflns_theta_max         27.901
# Number of reflections without Friedels Law is 0
# Number of reflections with Friedels Law is 7754
# Theoretical number of reflections is about 17315
_diffrn_reflns_theta_min         3.089
_diffrn_ambient_temperature      295
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.895
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Oxford Diffraction XCALIBUR'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_reflns_limit_h_max              13
_reflns_limit_h_min              -13
_reflns_limit_k_max              25
_reflns_limit_k_min              0
_reflns_limit_l_max              45
_reflns_limit_l_min              0
_reflns_number_gt                7271
_reflns_number_total             7754
# The values computed with a 2 sigma cutoff - a la SHELX
_reflns_threshold_expression     I>2.0σ(I)
_computing_cell_refinement       'CrysAlisPro, (Agilent, 2011)'
# If a reference occurs more than once, delete the author
# and date from subsequent references.
_computing_data_collection       'Xcalibur, (Oxford Diffraction, 2002)'
_computing_data_reduction        'CrysAlisPro, (Agilent, 2011)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_refine_diff_density_max         1.00
_refine_diff_density_min         -0.72
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.1027
_refine_ls_hydrogen_treatment    mixed #undef, noref, refall,
_refine_ls_matrix_type           full
_refine_ls_number_parameters     482
_refine_ls_number_reflns         7737
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0490
_refine_ls_R_factor_gt           0.0452
_refine_ls_shift/su_max          0.0011916
_refine_ls_shift/su_mean         0.0000425
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.03P)² +35.46P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0990
_refine_ls_wR_factor_gt          0.0971
_refine_ls_wR_factor_ref         0.0990
_refine_special_details          
;
? 
;
# _atom_sites_solution_secondary difmap
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     Other #heavy,direct,difmap,geom,iterative
# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3
# Replace last . with number of unfound hydrogen atoms attached to an atom.
# ..._refinement_flags_...
# . no refinement constraints S special position constraint on site
# G rigid group refinement of site R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond) P partial occupancy constraint
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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Rh1 Rh 0.5000 0.581599(19) 0.7500 0.0294 1.0000 Uani S T . . . .
O5 O 0.4067(2) 0.51070(12) 0.71872(7) 0.0357 1.0000 Uani . . . . . .
C23 C 0.3006(3) 0.49228(18) 0.73249(10) 0.0351 1.0000 Uani . . . . . .
O6 O 0.2252(3) 0.45155(15) 0.71766(8) 0.0513 1.0000 Uani . . . . . .
C22 C 0.2698(3) 0.52573(19) 0.77094(10) 0.0358 1.0000 Uani . . . . . .
O3 O 0.3442(2) 0.57422(13) 0.78209(7) 0.0392 1.0000 Uani . . . . . .
O4 O 0.1780(3) 0.50483(16) 0.78751(8) 0.0555 1.0000 Uani . . . . . .
O2 O 0.5836(3) 0.65755(13) 0.78042(7) 0.0415 1.0000 Uani . . . . . .
C21 C 0.5497(4) 0.71513(18) 0.76763(11) 0.0393 1.0000 Uani . . . . . .
O1 O 0.5883(3) 0.76855(15) 0.78095(10) 0.0598 1.0000 Uani . . . . . .
Cl1 Cl 0.5000 0.34989(10) 0.7500 0.0889 1.0000 Uani S T . . . .
C24 C 0.5000 0.2634(4) 0.7500 0.0587 1.0000 Uani S T . . . .
C25 C 0.4062(5) 0.2293(3) 0.76869(14) 0.0619 1.0000 Uani . . . . . .
C26 C 0.4070(6) 0.1605(3) 0.76863(19) 0.0834 1.0000 Uani . . . . . .
C27 C 0.500000(7) 0.1262(5) 0.750000(7) 0.0983 1.0000 Uani S T . . . .
H27 H 0.5000 0.0780 0.7500 0.1206 1.0000 Uiso RS . . . . .
H26 H 0.3441 0.1373 0.7811 0.0982 1.0000 Uiso R . . . . .
H25 H 0.3437 0.2524 0.7808 0.0748 1.0000 Uiso R . . . . .
S11 S 0.66490(8) 0.64287(5) 0.53147(2) 0.0343 1.0000 Uani . . . . . .
C13 C 0.5469(3) 0.64655(16) 0.56486(9) 0.0294 1.0000 Uani . . . . . .
S9 S 0.59035(9) 0.60887(5) 0.60857(3) 0.0405 1.0000 Uani . . . . . .
C11 C 0.4364(4) 0.60536(19) 0.63005(11) 0.0389 1.0000 Uani . . . . . .
C12 C 0.3603(4) 0.6692(2) 0.62789(10) 0.0415 1.0000 Uani . . . . . .
S10 S 0.29904(9) 0.69176(5) 0.58015(3) 0.0430 1.0000 Uani . . . . . .
C14 C 0.4361(3) 0.67890(17) 0.55431(10) 0.0315 1.0000 Uani . . . . . .
S12 S 0.42415(9) 0.71398(5) 0.50869(2) 0.0373 1.0000 Uani . . . . . .
C15 C 0.5766(3) 0.68759(17) 0.49649(9) 0.0298 1.0000 Uani . . . . . .
C16 C 0.6254(3) 0.70138(17) 0.46209(9) 0.0303 1.0000 Uani . . . . . .
S14 S 0.53995(9) 0.74645(5) 0.42674(3) 0.0376 1.0000 Uani . . . . . .
C18 C 0.6592(4) 0.74053(18) 0.39374(9) 0.0356 1.0000 Uani . . . . . .
S16 S 0.61423(13) 0.77513(6) 0.34945(3) 0.0559 1.0000 Uani . . . . . .
C20 C 0.7595(5) 0.7636(3) 0.32387(12) 0.0681 1.0000 Uani . . . . . .
C19 C 0.8278(5) 0.6986(3) 0.33169(13) 0.0636 1.0000 Uani . . . . . .
S15 S 0.90431(11) 0.69386(5) 0.37876(3) 0.0481 1.0000 Uani . . . . . .
C17 C 0.7694(3) 0.70821(17) 0.40490(10) 0.0330 1.0000 Uani . . . . . .
S13 S 0.77790(8) 0.67419(5) 0.45055(2) 0.0357 1.0000 Uani . . . . . .
H19a H 0.8936 0.6927 0.3138 0.0773 1.0000 Uiso R . . . . .
H19b H 0.7647 0.6623 0.3283 0.0769 1.0000 Uiso R . . . . .
H20a H 0.8177 0.8000 0.3308 0.0811 1.0000 Uiso R . . . . .
H20b H 0.7334 0.7657 0.2973 0.0812 1.0000 Uiso R . . . . .
H12a H 0.4142 0.7057 0.6378 0.0493 1.0000 Uiso R . . . . .
H12b H 0.2853 0.6643 0.6427 0.0491 1.0000 Uiso R . . . . .
H11a H 0.4567 0.5942 0.6565 0.0470 1.0000 Uiso R . . . . .
H11b H 0.3858 0.5698 0.6178 0.0469 1.0000 Uiso R . . . . .
S3 S 0.26027(8) 0.51162(5) 0.54391(2) 0.0345 1.0000 Uani . . . . . .
C3 C 0.1406(3) 0.51894(17) 0.57676(9) 0.0291 1.0000 Uani . . . . . .
S1 S 0.17662(9) 0.48192(5) 0.62103(3) 0.0433 1.0000 Uani . . . . . .
C1a C 0.0241(9) 0.4846(4) 0.6428(3) 0.0286 0.5000 Uani . . . . . .
C1b C 0.0547(14) 0.5219(11) 0.6472(4) 0.1097 0.5000 Uani . . . . . .
C2a C -0.0687(17) 0.5354(9) 0.6345(5) 0.0610 0.5000 Uani . . . . . .
C2 C -0.0313(14) 0.5573(7) 0.6389(4) 0.0345 0.5000 Uani . . . . . .
S2 S -0.10311(10) 0.57055(6) 0.59031(3) 0.0528 1.0000 Uani . . . . . .
C4 C 0.0331(3) 0.55396(18) 0.56518(9) 0.0314 1.0000 Uani . . . . . .
S4 S 0.02727(8) 0.58819(5) 0.51953(2) 0.0366 1.0000 Uani . . . . . .
C5 C 0.1801(3) 0.55964(17) 0.50870(9) 0.0291 1.0000 Uani . . . . . .
C6 C 0.2311(3) 0.57267(17) 0.47475(9) 0.0291 1.0000 Uani . . . . . .
S6 S 0.14605(8) 0.61810(5) 0.43930(2) 0.0366 1.0000 Uani . . . . . .
C8 C 0.2715(3) 0.61812(18) 0.40798(9) 0.0325 1.0000 Uani . . . . . .
S8 S 0.23901(11) 0.65855(6) 0.36468(3) 0.0487 1.0000 Uani . . . . . .
C10 C 0.3449(5) 0.6170(4) 0.33419(13) 0.0833 1.0000 Uani . . . . . .
C9a C 0.4195(9) 0.5626(4) 0.3465(2) 0.0344 0.5000 Uani . . . . . .
C9b C 0.4699(11) 0.5942(7) 0.3462(3) 0.0659 0.5000 Uani . . . . . .
S7 S 0.51582(9) 0.57325(5) 0.39315(3) 0.0396 1.0000 Uani . . . . . .
C7 C 0.3796(3) 0.58445(17) 0.41916(9) 0.0300 1.0000 Uani . . . . . .
S5 S 0.38180(8) 0.54312(5) 0.46308(2) 0.0344 1.0000 Uani . . . . . .
O7 O 1.0000 0.4008(3) 0.7500 0.0823 1.0000 Uani DS T . . . .
H7a H 1.0000 0.3587(10) 0.7500 0.1241 1.0000 Uiso DS . . . . .
H7b H 1.065(4) 0.422(3) 0.743(2) 0.1241 1.0000 Uiso D . . . . .
H9b H 0.5278 0.6287 0.3397 0.0789 0.5000 Uiso R . . . . .
H9aa H 0.4853 0.5560 0.3314 0.0789 0.5000 Uiso R . . . . .
H9ab H 0.4788 0.5531 0.3276 0.0392 0.5000 Uiso R . . . . .
H9ac H 0.3626 0.5257 0.3488 0.0392 0.5000 Uiso R . . . . .
H10a H 0.4043 0.6500 0.3266 0.0993 0.5000 Uiso R . . . . .
H10b H 0.2926 0.6025 0.3125 0.0993 0.5000 Uiso R . . . . .
H1ba H 0.0902 0.5644 0.6537 0.1301 0.5000 Uiso R . . . . .
H1aa H 0.0495 0.4963 0.6698 0.1301 0.5000 Uiso R . . . . .
H1ab H 0.0365 0.4731 0.6690 0.0328 0.5000 Uiso R . . . . .
H1ac H -0.0349 0.4541 0.6304 0.0328 0.5000 Uiso R . . . . .
H2aa H -0.1048 0.5642 0.6526 0.0745 0.5000 Uiso R . . . . .
H1ad H -0.1124 0.4937 0.6342 0.0745 0.5000 Uiso R . . . . .
H2ab H -0.0955 0.5629 0.6561 0.0401 0.5000 Uiso R . . . . .
H1bb H 0.0370 0.5885 0.6440 0.0401 0.5000 Uiso R . . . . .


loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Rh1 . O5 . 2.004(2) yes
Rh1 . O5 6_656 2.004(2) yes
Rh1 . O3 6_656 2.025(2) yes
Rh1 . O3 . 2.025(2) yes
Rh1 . O2 . 2.021(2) yes
Rh1 . O2 6_656 2.021(2) yes
O5 . C23 . 1.279(4) yes
C23 . O6 . 1.221(4) yes
C23 . C22 . 1.558(5) yes
C22 . O3 . 1.284(4) yes
C22 . O4 . 1.216(4) yes
O2 . C21 . 1.278(4) yes
C21 . C21 6_656 1.559(8) yes
C21 . O1 . 1.224(4) yes
Cl1 . C24 . 1.731(7) yes
C24 . C25 6_656 1.383(6) yes
C24 . C25 . 1.383(6) yes
C25 . C26 . 1.377(8) yes
C25 . H25 . 0.920 no
C26 . C27 . 1.379(8) yes
C26 . H26 . 0.930 no
C27 . H27 . 0.965 no
S11 . C13 . 1.744(3) yes
S11 . C15 . 1.732(3) yes
C13 . S9 . 1.744(3) yes
C13 . C14 . 1.346(5) yes
S9 . C11 . 1.801(4) yes
C11 . C12 . 1.500(5) yes
C11 . H11a . 0.964 no
C11 . H11b . 0.968 no
C12 . S10 . 1.812(4) yes
C12 . H12a . 0.969 no
C12 . H12b . 0.963 no
S10 . C14 . 1.746(3) yes
C14 . S12 . 1.747(3) yes
S12 . C15 . 1.738(3) yes
C15 . C16 . 1.365(4) yes
C16 . S14 . 1.731(3) yes
C16 . S13 . 1.737(3) yes
S14 . C18 . 1.746(4) yes
C18 . S16 . 1.739(3) yes
C18 . C17 . 1.345(5) yes
S16 . C20 . 1.810(5) yes
C20 . C19 . 1.497(7) yes
C20 . H20a . 0.965 no
C20 . H20b . 0.954 no
C19 . S15 . 1.789(5) yes
C19 . H19a . 0.962 no
C19 . H19b . 0.979 no
S15 . C17 . 1.738(4) yes
C17 . S13 . 1.739(3) yes
S3 . C3 . 1.747(3) yes
S3 . C5 . 1.735(3) yes
C3 . S1 . 1.741(3) yes
C3 . C4 . 1.353(5) yes
S1 . C1a . 1.79(1) yes
S1 . C1b . 1.791(14) yes
C1a . C2 . 1.566(17) yes
C1a . H1ab . 0.950 no
C1a . H1ac . 0.950 no
C1b . C2a . 1.35(2) yes
C1b . H1ba . 0.950 no
C1b . H1aa . 0.949 no
C2a . S2 . 1.720(18) yes
C2a . H2aa . 0.950 no
C2a . H1ad . 0.950 no
C2 . S2 . 1.836(16) yes
C2 . H2ab . 0.932 no
C2 . H1bb . 0.950 no
S2 . C4 . 1.738(3) yes
C4 . S4 . 1.741(3) yes
S4 . C5 . 1.741(3) yes
C5 . C6 . 1.359(4) yes
C6 . S6 . 1.735(3) yes
C6 . S5 . 1.736(3) yes
S6 . C8 . 1.750(3) yes
C8 . S8 . 1.737(3) yes
C8 . C7 . 1.341(5) yes
S8 . C10 . 1.782(5) yes
C10 . C9a . 1.388(10) yes
C10 . C9b . 1.408(12) yes
C10 . H10a . 0.950 no
C10 . H10b . 0.950 no
C9a . S7 . 1.875(9) yes
C9a . H9ab . 0.950 no
C9a . H9ac . 0.950 no
C9b . S7 . 1.739(10) yes
C9b . H9b . 0.950 no
C9b . H9aa . 0.944 no
S7 . C7 . 1.738(3) yes
C7 . S5 . 1.749(3) yes
O7 . H7a . 0.843 no
O7 . H7b . 0.846(14) no
O7 . H7b 6_756 0.846(14) no

loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O5 6_656 Rh1 . O5 . 89.81(15) yes
O5 6_656 Rh1 . O3 . 90.81(10) yes
O5 . Rh1 . O3 . 83.25(10) yes
O5 . Rh1 . O2 . 175.93(11) yes
O5 6_656 Rh1 . O2 . 93.93(10) yes
O3 6_656 Rh1 . O5 . 90.81(10) yes
O3 6_656 Rh1 . O5 6_656 83.25(10) yes
O3 6_656 Rh1 . O3 . 171.63(15) yes
O3 6_656 Rh1 . O2 . 91.23(11) yes
O3 . Rh1 . O2 . 95.07(11) yes
O3 6_656 Rh1 . O2 6_656 95.07(11) yes
O2 6_656 Rh1 . O5 . 93.93(10) yes
O2 6_656 Rh1 . O5 6_656 175.93(11) yes
O2 6_656 Rh1 . O3 . 91.23(11) yes
O2 6_656 Rh1 . O2 . 82.38(15) yes
Rh1 . O5 . C23 . 113.0(2) yes
O5 . C23 . O6 . 124.7(3) yes
O5 . C23 . C22 . 115.4(3) yes
O6 . C23 . C22 . 119.9(3) yes
C23 . C22 . O3 . 116.1(3) yes
C23 . C22 . O4 . 118.2(4) yes
O3 . C22 . O4 . 125.7(3) yes
C22 . O3 . Rh1 . 111.5(2) yes
Rh1 . O2 . C21 . 113.2(2) yes
O2 . C21 . O1 . 125.4(4) yes
C21 6_656 C21 . O2 . 115.6(2) yes
C21 6_656 C21 . O1 . 119.1(2) yes
Cl1 . C24 . C25 6_656 119.6(4) yes
Cl1 . C24 . C25 . 119.6(4) yes
C25 6_656 C24 . C25 . 120.8(7) yes
C24 . C25 . C26 . 119.3(6) yes
C24 . C25 . H25 . 120.2 no
C26 . C25 . H25 . 120.6 no
C25 . C26 . C27 . 120.3(7) yes
C25 . C26 . H26 . 119.7 no
C27 . C26 . H26 . 120.0 no
C26 . C27 . C26 6_656 120.1(8) yes
C26 . C27 . H27 . 120.0 no
C26 6_656 C27 . H27 . 120.0 no
C13 . S11 . C15 . 95.55(16) yes
S11 . C13 . S9 . 114.92(19) yes
S11 . C13 . C14 . 116.9(3) yes
S9 . C13 . C14 . 128.2(3) yes
C13 . S9 . C11 . 101.55(17) yes
S9 . C11 . C12 . 114.7(3) yes
S9 . C11 . H11a . 105.5 no
S9 . C11 . H11b . 107.9 no
C12 . C11 . H11a . 109.1 no
C12 . C11 . H11b . 109.8 no
H11a . C11 . H11b . 109.7 no
C11 . C12 . S10 . 114.3(3) yes
C11 . C12 . H12a . 109.7 no
C11 . C12 . H12b . 108.8 no
S10 . C12 . H12a . 107.6 no
S10 . C12 . H12b . 106.1 no
H12a . C12 . H12b . 110.3 no
C12 . S10 . C14 . 101.36(17) yes
C13 . C14 . S12 . 117.1(3) yes
S10 . C14 . C13 . 129.0(3) yes
S10 . C14 . S12 . 113.85(19) yes
C14 . S12 . C15 . 95.20(16) yes
S11 . C15 . C16 . 121.7(3) yes
S12 . C15 . S11 . 115.24(19) yes
S12 . C15 . C16 . 123.0(3) yes
C15 . C16 . S14 . 122.8(3) yes
C15 . C16 . S13 . 122.1(3) yes
S14 . C16 . S13 . 115.10(18) yes
C16 . S14 . C18 . 95.29(16) yes
S14 . C18 . S16 . 114.0(2) yes
S14 . C18 . C17 . 117.2(3) yes
S16 . C18 . C17 . 128.8(3) yes
C18 . S16 . C20 . 102.1(2) yes
S16 . C20 . C19 . 114.5(3) yes
S16 . C20 . H20a . 107.4 no
S16 . C20 . H20b . 106.7 no
C19 . C20 . H20a . 109.3 no
C19 . C20 . H20b . 108.5 no
H20a . C20 . H20b . 110.4 no
C20 . C19 . S15 . 113.0(3) yes
C20 . C19 . H19a . 109.2 no
C20 . C19 . H19b . 108.8 no
S15 . C19 . H19a . 108.0 no
S15 . C19 . H19b . 109.0 no
H19a . C19 . H19b . 108.7 no
C19 . S15 . C17 . 99.1(2) yes
C18 . C17 . S13 . 116.8(3) yes
S15 . C17 . C18 . 128.0(3) yes
S15 . C17 . S13 . 115.2(2) yes
C17 . S13 . C16 . 95.63(16) yes
C3 . S3 . C5 . 95.68(15) yes
S3 . C3 . S1 . 115.69(19) yes
S3 . C3 . C4 . 116.4(2) yes
S1 . C3 . C4 . 127.9(3) yes
C3 . S1 . C1a . 102.9(3) yes
C3 . S1 . C1b . 98.6(5) yes
C1a . S1 . C1b . 26.5(7) yes
S1 . C1a . C2 . 108.4(6) yes
S1 . C1a . H1ab . 109.7 no
S1 . C1a . H1ac . 109.8 no
C2 . C1a . H1ab . 109.7 no
C2 . C1a . H1ac . 109.7 no
H1ab . C1a . H1ac . 109.5 no
S1 . C1b . C2a . 126.8(13) yes
S1 . C1b . H1ba . 104.5 no
S1 . C1b . H1aa . 105.4 no
C2a . C1b . H1ba . 103.9 no
C2a . C1b . H1aa . 106.5 no
H1ba . C1b . H1aa . 109.0 no
C1b . C2a . S2 . 121.2(12) yes
C1b . C2a . H2aa . 107.6 no
C1b . C2a . H1ad . 105.3 no
S2 . C2a . H2aa . 106.7 no
S2 . C2a . H1ad . 106.3 no
H2aa . C2a . H1ad . 109.5 no
C1a . C2 . S2 . 109.9(9) yes
C1a . C2 . H2ab . 108.9 no
C1a . C2 . H1bb . 109.4 no
S2 . C2 . H2ab . 108.9 no
S2 . C2 . H1bb . 109.5 no
H2ab . C2 . H1bb . 110.3 no
C2a . S2 . C4 . 104.6(7) yes
C2 . S2 . C2a . 19.0(5) yes
C2 . S2 . C4 . 98.7(5) yes
C3 . C4 . S4 . 117.5(2) yes
S2 . C4 . C3 . 128.3(3) yes
S2 . C4 . S4 . 114.16(19) yes
C4 . S4 . C5 . 95.26(15) yes
S3 . C5 . C6 . 122.6(3) yes
S4 . C5 . S3 . 115.11(18) yes
S4 . C5 . C6 . 122.3(3) yes
C5 . C6 . S6 . 121.6(3) yes
C5 . C6 . S5 . 122.9(3) yes
S6 . C6 . S5 . 115.46(18) yes
C6 . S6 . C8 . 95.17(16) yes
S6 . C8 . S8 . 116.15(19) yes
S6 . C8 . C7 . 116.7(3) yes
S8 . C8 . C7 . 127.0(3) yes
C8 . S8 . C10 . 102.5(2) yes
S8 . C10 . C9a . 121.9(5) yes
S8 . C10 . C9b . 123.8(5) yes
S8 . C10 . H10a . 105.9 no
S8 . C10 . H10b . 106.6 no
C9a . C10 . C9b . 34.1(6) yes
C9a . C10 . H10a . 106.1 no
C9a . C10 . H10b . 106.5 no
C9b . C10 . H10a . 73.3 no
C9b . C10 . H10b . 127.1 no
H10a . C10 . H10b . 109.5 no
C10 . C9a . S7 . 115.9(5) yes
C10 . C9a . H9ab . 107.9 no
C10 . C9a . H9ac . 107.6 no
S7 . C9a . H9ab . 107.8 no
S7 . C9a . H9ac . 108.1 no
H9ab . C9a . H9ac . 109.5 no
C10 . C9b . S7 . 123.5(6) yes
C10 . C9b . H9b . 105.7 no
C10 . C9b . H9aa . 106.3 no
S7 . C9b . H9b . 105.4 no
S7 . C9b . H9aa . 106.3 no
H9b . C9b . H9aa . 109.2 no
C9a . S7 . C9b . 25.9(4) yes
C9a . S7 . C7 . 94.1(3) yes
C9b . S7 . C7 . 106.6(4) yes
C8 . C7 . S5 . 117.5(2) yes
S7 . C7 . C8 . 126.6(3) yes
S7 . C7 . S5 . 115.82(19) yes
C7 . S5 . C6 . 94.82(15) yes
H7a . O7 . H7b . 119.5 no
H7b 6_756 O7 . H7a . 119.5 no
H7b 6_756 O7 . H7b . 120(10) no

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C19 . H19a . O1 7_564 152.16(13) 0.962 2.500 3.381(8) yes
O7 . H7a . O1 3_545 142.7(3) 0.843 2.268 2.983(8) yes
O7 . H7a . O1 8_646 142.7(3) 0.843 2.268 2.983(8) yes
O7 . H7b . O6 1_655 167(7) 0.846 2.008 2.838(8) yes
C9a . H9aa . O5 2_666 151.0(12) 0.896 2.523 3.335(8) yes
C9b . H9aa . O5 2_666 155.4(3) 0.944 2.523 3.404(8) yes
C9a . H9ab . O5 2_666 159.0(2) 0.950 2.431 3.335(8) yes
C9b . H9ab . O5 2_666 152.4(7) 1.058 2.431 3.404(8) yes
C10 . H10b . O4 5_564 138.87(14) 0.950 2.580 3.355(8) yes
C1a . H1aa . O6 . 132.7(16) 0.994 2.557 3.313(8) yes
C1b . H1aa . O6 . 131.6(4) 0.949 2.557 3.266(8) yes
C1a . H1ab . O6 . 138.0(2) 0.950 2.546 3.313(8) yes
C2 . H2aa . O4 6_556 130(2) 0.933 2.571 3.251(8) yes
C2 . H2ab . O4 6_556 138.8(4) 0.932 2.491 3.251(8) yes

_oxford_diffrn_Wilson_B_factor   2.55
_oxford_diffrn_Wilson_scale      1.67
_oxford_refine_ls_R_factor_ref   0.0490
_oxford_refine_ls_scale          0.8324(16)
# The values computed with all filters except I/sigma
_oxford_reflns_number_all        7737
# The current dictionary definitions do not cover the
# situation where the reflections used for refinement were
# selected by a user-defined sigma threshold
# The values actually used during refinement
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1536899'
_audit_update_record             
;
2017-03-09 deposited with the CCDC.
2017-07-03 downloaded from the CCDC.
;
_chemical_formula_moiety         'C53 H41 N2 O12 Rh1 S32'
# Given Formula = C53 H40 N2 O13 Rh1 S32
# Dc = 1.84 Fooo = 4104.00 Mu = 11.99 M = 1020.96
# Found Formula = C53 H41 N2 O12 Rh1 S32
# Dc = 1.82 FOOO = 4104.00 Mu = 11.97 M = 1013.47
_chemical_formula_sum            'C53 H41 N2 O12 Rh1 S32'
_chemical_formula_weight         2026.93
# choose from: rm (reference molecule of known chirality),
# ad (anomolous dispersion - Flack), rmad (rm and ad),
# syn (from synthesis), unk (unknown) or . (not applicable).
_chemical_absolute_configuration .
_chemical_compound_source        ?
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
S 0.1246 0.1234 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720
0.8669 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Rh -1.1178 0.9187 19.2957 0.7515 14.3501 8.2176 4.7343 25.8749 1.2892 98.6062
5.3280 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z
3 x,-y,z+1/2
4 -x,y,-z+1/2
5 -x+1/2,-y+1/2,z+1/2
6 x+1/2,y+1/2,-z+1/2
7 x+1/2,-y+1/2,-z
8 -x+1/2,y+1/2,z

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c n '
_symmetry_space_group_name_Hall  ?
#---------------------------------------------------------------
# _oxford_ data items, April 2010:
# There is some uncertainty about the correct way of forming local data
# names, e.g.
# _atom_site_special_shape_oxford
# or
# _oxford_atom_site_special_shape
# see:
# http://www.iucr.org/resources/cif/spec/version1.1/semantics#namespace
# A reserved prefix, e.g. foo, must be used in the following way
# " If the data file contains items defined in a DDL1 dictionary, the
# local data names assigned under the reserved prefix must contain it as
# their first component, e.g. _foo_atom_site_my_item. "
# However, this seems to say the opposite:
# http://www.iucr.org/__data/iucr/cif/standard/cifstd8.html
# According to advice from the IUCr, CRYSTALS is correct
#---------------------------------------------------------------
# End of 'script/refcif.dat'
#end of refcif
_cell_length_a                   10.43833(16)
_cell_length_b                   19.6739(3)
_cell_length_c                   35.9215(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7376.92(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    19469
_cell_measurement_temperature    292
_cell_measurement_theta_max      28
_cell_measurement_theta_min      3
_exptl_absorpt_coefficient_mu    1.197
_exptl_absorpt_correction_T_max  0.86
_exptl_absorpt_correction_T_min  0.81
# Sheldrick geometric approximatio 0.81 0.86
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
 Analytical Absorption (De Meulenaer & Tompa, 1965) 
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.825
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       diamond
# Non-dispersive F(000):
_exptl_crystal_F_000             4104
_exptl_crystal_size_max          0.424
_exptl_crystal_size_mid          0.173
_exptl_crystal_size_min          0.128
_exptl_special_details           
;
 The crystal was 
placed in the cold stream of an Oxford 
Cryosystems open-flow nitrogen cryostat (Cosier & 
Glazer, 1986) with a nominal stability of 0.1K. 
 
Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105-107. 
;
_diffrn_reflns_av_R_equivalents  0.028
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            60469
_diffrn_reflns_theta_full        25.120
_diffrn_reflns_theta_max         28.225
# Number of reflections without Friedels Law is 0
# Number of reflections with Friedels Law is 8368
# Theoretical number of reflections is about 12991
_diffrn_reflns_theta_min         2.901
_diffrn_ambient_temperature      292
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.919
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Oxford Diffraction Gemini'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_reflns_limit_h_max              13
_reflns_limit_h_min              0
_reflns_limit_k_max              26
_reflns_limit_k_min              0
_reflns_limit_l_max              47
_reflns_limit_l_min              0
_reflns_number_gt                6297
_reflns_number_total             8368
# The values computed with a 2 sigma cutoff - a la SHELX
_reflns_threshold_expression     I>2.0σ(I)
_computing_cell_refinement       'CrysAlisPro, (Agilent, 2011)'
# If a reference occurs more than once, delete the author
# and date from subsequent references.
_computing_data_collection       'Gemini, (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlisPro, (Agilent, 2011)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_refine_diff_density_max         0.75
_refine_diff_density_min         -0.74
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0478
_refine_ls_hydrogen_treatment    mixed #undef, noref, refall,
_refine_ls_matrix_type           full
_refine_ls_number_parameters     472
_refine_ls_number_reflns         6481
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.0596
_refine_ls_R_factor_gt           0.0580
_refine_ls_shift/su_max          0.0021881
_refine_ls_shift/su_mean         0.0002867
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.03P)² +48.89P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1280
_refine_ls_wR_factor_gt          0.1272
_refine_ls_wR_factor_ref         0.1280
_refine_special_details          
;
? 
;
# _atom_sites_solution_secondary difmap
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     Other #heavy,direct,difmap,geom,iterative
# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3
# Replace last . with number of unfound hydrogen atoms attached to an atom.
# ..._refinement_flags_...
# . no refinement constraints S special position constraint on site
# G rigid group refinement of site R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond) P partial occupancy constraint
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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Rh1 Rh 0.5000 0.70043(3) 0.7500 0.0320 1.0000 Uani S T . . . .
O5 O 0.5775(4) 0.77638(18) 0.78056(9) 0.0377 1.0000 Uani . . . . . .
C23 C 0.6832(5) 0.7961(3) 0.76621(15) 0.0391 1.0000 Uani . . . . . .
O6 O 0.7427(5) 0.8457(2) 0.77693(13) 0.0676 1.0000 Uani . . . . . .
C22 C 0.7388(5) 0.7530(3) 0.73399(14) 0.0378 1.0000 Uani . . . . . .
O3 O 0.6691(4) 0.70416(19) 0.72249(10) 0.0400 1.0000 Uani . . . . . .
O4 O 0.8445(4) 0.7661(2) 0.72177(13) 0.0615 1.0000 Uani . . . . . .
O2 O 0.4313(4) 0.62379(18) 0.71846(10) 0.0416 1.0000 Uani . . . . . .
C21 C 0.4609(6) 0.5652(3) 0.73124(15) 0.0422 1.0000 Uani . . . . . .
O1 O 0.4333(6) 0.5118(2) 0.71642(14) 0.0761 1.0000 Uani . . . . . .
S12 S 0.02747(14) 0.57382(7) 0.55868(4) 0.0373 1.0000 Uani . . . . . .
C14 C 0.0895(5) 0.5170(3) 0.59141(14) 0.0348 1.0000 Uani . . . . . .
S10 S 0.03506(15) 0.52205(8) 0.63735(4) 0.0457 1.0000 Uani . . . . . .
C12 C 0.1841(8) 0.5020(4) 0.6597(2) 0.0727 1.0000 Uani . . . . . .
C11 C 0.2313(9) 0.4322(5) 0.6515(2) 0.0923 1.0000 Uani . . . . . .
S9 S 0.26559(17) 0.41292(8) 0.60386(5) 0.0598 1.0000 Uani . . . . . .
C13 C 0.1822(5) 0.4746(3) 0.57932(15) 0.0377 1.0000 Uani . . . . . .
S11 S 0.22672(14) 0.48124(7) 0.53289(4) 0.0418 1.0000 Uani . . . . . .
C15 C 0.1209(5) 0.5461(3) 0.52244(14) 0.0354 1.0000 Uani . . . . . .
C16 C 0.1169(5) 0.5746(3) 0.48707(14) 0.0334 1.0000 Uani . . . . . .
S13 S 0.21621(13) 0.54525(7) 0.45240(4) 0.0389 1.0000 Uani . . . . . .
C17 C 0.1657(5) 0.6025(3) 0.41879(14) 0.0363 1.0000 Uani . . . . . .
S15 S 0.24547(16) 0.59710(8) 0.37635(4) 0.0504 1.0000 Uani . . . . . .
C19 C 0.1498(7) 0.6504(4) 0.34715(19) 0.0657 1.0000 Uani . . . . . .
C20 C 0.1090(8) 0.7146(4) 0.3636(2) 0.0696 1.0000 Uani . . . . . .
S16 S -0.00269(17) 0.70912(9) 0.40230(5) 0.0577 1.0000 Uani . . . . . .
C18 C 0.0719(5) 0.6462(3) 0.42890(16) 0.0411 1.0000 Uani . . . . . .
S14 S 0.01734(14) 0.64038(7) 0.47476(4) 0.0422 1.0000 Uani . . . . . .
S7 S 0.75325(15) 0.82151(8) 0.38225(4) 0.0474 1.0000 Uani . . . . . .
C7 C 0.6620(5) 0.7667(3) 0.41030(15) 0.0377 1.0000 Uani . . . . . .
S5 S 0.71094(15) 0.76538(8) 0.45694(4) 0.0462 1.0000 Uani . . . . . .
C6 C 0.6010(5) 0.7025(3) 0.46991(15) 0.0404 1.0000 Uani . . . . . .
S6 S 0.48307(14) 0.68444(8) 0.43680(4) 0.0445 1.0000 Uani . . . . . .
C8 C 0.5606(5) 0.7293(3) 0.40056(14) 0.0354 1.0000 Uani . . . . . .
S8 S 0.48943(16) 0.71893(8) 0.35687(4) 0.0498 1.0000 Uani . . . . . .
C10 C 0.5635(8) 0.7877(4) 0.33227(18) 0.0663 1.0000 Uani . . . . . .
C9 C 0.7033(8) 0.7947(4) 0.33717(18) 0.0703 1.0000 Uani . . . . . .
C5 C 0.6061(5) 0.6737(3) 0.50390(15) 0.0398 1.0000 Uani . . . . . .
S4 S 0.49288(14) 0.61435(9) 0.52009(4) 0.0483 1.0000 Uani . . . . . .
C4 C 0.5802(5) 0.5938(3) 0.56045(14) 0.0376 1.0000 Uani . . . . . .
S2 S 0.51905(16) 0.53186(9) 0.58984(5) 0.0563 1.0000 Uani . . . . . .
C2 C 0.5462(8) 0.5781(5) 0.63339(19) 0.0814 1.0000 Uani . . . . . .
C1 C 0.6793(8) 0.5921(4) 0.64323(18) 0.0688 1.0000 Uani . . . . . .
S1 S 0.77956(16) 0.62639(10) 0.60757(4) 0.0585 1.0000 Uani . . . . . .
C3 C 0.6834(5) 0.6314(3) 0.56818(14) 0.0364 1.0000 Uani . . . . . .
S3 S 0.72324(15) 0.69676(8) 0.53672(4) 0.0458 1.0000 Uani . . . . . .
N2 N 0.0000 0.8807(4) 0.7500 0.0540 1.0000 Uani DS T . . . .
C27 C 0.8979(10) 0.5717(5) 0.7363(2) 0.0871 1.0000 Uani . . . . . .
C25 C 0.8968(7) 0.5020(4) 0.73592(18) 0.0638 1.0000 Uani . . . . . .
C26 C 1.000000(7) 0.4663(5) 0.750000(7) 0.0608 1.0000 Uani S T . . . .
C28 C 1.000000(6) 0.6041(7) 0.750000(6) 0.1094 1.0000 Uani S T . . . .
H12a H 0.1713 0.5062 0.6864 0.0870 1.0000 Uiso R . . . . .
H12b H 0.2489 0.5340 0.6512 0.0872 1.0000 Uiso R . . . . .
H11a H 0.3098 0.4261 0.6652 0.1109 1.0000 Uiso R . . . . .
H11b H 0.1676 0.4001 0.6601 0.1111 1.0000 Uiso R . . . . .
H19a H 0.1997 0.6598 0.3249 0.0790 1.0000 Uiso R . . . . .
H19b H 0.0728 0.6252 0.3407 0.0790 1.0000 Uiso R . . . . .
H20a H 0.1854 0.7383 0.3720 0.0820 1.0000 Uiso R . . . . .
H20b H 0.0656 0.7411 0.3448 0.0819 1.0000 Uiso R . . . . .
H10a H 0.5480 0.7793 0.3061 0.0792 1.0000 Uiso R . . . . .
H10b H 0.5230 0.8301 0.3398 0.0791 1.0000 Uiso R . . . . .
H9a H 0.7417 0.7508 0.3324 0.0853 1.0000 Uiso R . . . . .
H9b H 0.7344 0.8277 0.3197 0.0849 1.0000 Uiso R . . . . .
H2c H 0.007(6) 0.9069(8) 0.7298(4) 0.0772 1.0000 Uiso D . . . . .
H2d H -0.0691(14) 0.8544(8) 0.7479(16) 0.0770 1.0000 Uiso D . . . . .
H2a H 0.5104 0.5503 0.6528 0.0980 1.0000 Uiso R . . . . .
H2b H 0.5011 0.6213 0.6318 0.0979 1.0000 Uiso R . . . . .
H1a H 0.7170 0.5484 0.6503 0.0820 1.0000 Uiso R . . . . .
H1b H 0.6807 0.6230 0.6642 0.0821 1.0000 Uiso R . . . . .
C24 C 0.7973(12) 0.4761(6) 0.7201(3) 0.0443 0.5000 Uani . . . . . .
N1 N 0.7097(12) 0.4533(7) 0.7055(3) 0.0664 0.5000 Uani . . . . . .
H27 H 0.8267 0.5962 0.7268 0.1064 1.0000 Uiso R . . . . .
H28 H 1.0000 0.6524 0.7500 0.1239 1.0000 Uiso RS . . . . .
H26 H 1.0000 0.4180 0.7500 0.0749 1.0000 Uiso RS . . . . .



loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Rh1 . O5 . 2.023(4) yes
Rh1 . O5 4_656 2.023(4) yes
Rh1 . O3 4_656 2.024(4) yes
Rh1 . O3 . 2.024(4) yes
Rh1 . O2 . 2.018(4) yes
Rh1 . O2 4_656 2.018(4) yes
O5 . C23 . 1.278(6) yes
C23 . O6 . 1.220(7) yes
C23 . C22 . 1.548(7) yes
C22 . O3 . 1.274(6) yes
C22 . O4 . 1.216(7) yes
O2 . C21 . 1.278(6) yes
C21 . C21 4_656 1.575(11) yes
C21 . O1 . 1.213(7) yes
S12 . C14 . 1.747(5) yes
S12 . C15 . 1.716(5) yes
C14 . S10 . 1.748(5) yes
C14 . C13 . 1.349(7) yes
S10 . C12 . 1.795(7) yes
C12 . C11 . 1.488(11) yes
C12 . H12a . 0.973 no
C12 . H12b . 0.974 no
C11 . S9 . 1.789(8) yes
C11 . H11a . 0.964 no
C11 . H11b . 0.967 no
S9 . C13 . 1.734(5) yes
C13 . S11 . 1.736(5) yes
S11 . C15 . 1.729(5) yes
C15 . C16 . 1.389(7) yes
C16 . S13 . 1.720(5) yes
C16 . S14 . 1.718(5) yes
S13 . C17 . 1.734(5) yes
C17 . S15 . 1.740(5) yes
C17 . C18 . 1.353(8) yes
S15 . C19 . 1.788(7) yes
C19 . C20 . 1.459(10) yes
C19 . H19a . 0.970 no
C19 . H19b . 0.972 no
C20 . S16 . 1.817(8) yes
C20 . H20a . 0.972 no
C20 . H20b . 0.967 no
S16 . C18 . 1.747(6) yes
C18 . S14 . 1.747(6) yes
S7 . C7 . 1.756(5) yes
S7 . C9 . 1.782(7) yes
C7 . S5 . 1.752(5) yes
C7 . C8 . 1.336(8) yes
S5 . C6 . 1.751(6) yes
C6 . S6 . 1.748(6) yes
C6 . C5 . 1.347(8) yes
S6 . C8 . 1.769(5) yes
C8 . S8 . 1.748(5) yes
S8 . C10 . 1.792(7) yes
C10 . C9 . 1.476(10) yes
C10 . H10a . 0.967 no
C10 . H10b . 0.973 no
C9 . H9a . 0.967 no
C9 . H9b . 0.959 no
C5 . S4 . 1.760(6) yes
C5 . S3 . 1.759(6) yes
S4 . C4 . 1.760(5) yes
C4 . S2 . 1.734(5) yes
C4 . C3 . 1.335(7) yes
S2 . C2 . 1.831(8) yes
C2 . C1 . 1.460(11) yes
C2 . H2a . 0.961 no
C2 . H2b . 0.975 no
C1 . S1 . 1.787(7) yes
C1 . H1a . 0.978 no
C1 . H1b . 0.968 no
S1 . C3 . 1.737(5) yes
C3 . S3 . 1.762(5) yes
N2 . H2c 4_556 0.892(14) no
N2 . H2c . 0.892(14) no
N2 . H2d . 0.891(14) no
N2 . H2d 4_556 0.891(14) no
C27 . C25 . 1.371(11) yes
C27 . C28 . 1.337(11) yes
C27 . H27 . 0.950 no
C25 . C26 . 1.381(8) yes
C25 . C24 . 1.289(14) yes
C26 . H26 . 0.950 no
C28 . H28 . 0.950 no
C24 . N1 . 1.146(15) yes

loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O5 4_656 Rh1 . O5 . 84.8(2) yes
O5 . Rh1 . O3 . 83.65(14) yes
O5 4_656 Rh1 . O3 . 93.26(15) yes
O5 4_656 Rh1 . O2 4_656 177.19(15) yes
O5 . Rh1 . O2 . 177.19(15) yes
O5 4_656 Rh1 . O2 . 96.03(15) yes
O3 4_656 Rh1 . O5 4_656 83.65(14) yes
O3 4_656 Rh1 . O5 . 93.26(15) yes
O3 4_656 Rh1 . O3 . 175.8(2) yes
O3 4_656 Rh1 . O2 . 89.50(15) yes
O3 4_656 Rh1 . O2 4_656 93.61(15) yes
O3 . Rh1 . O2 . 93.61(15) yes
O2 4_656 Rh1 . O5 . 96.03(15) yes
O2 4_656 Rh1 . O3 . 89.51(15) yes
O2 4_656 Rh1 . O2 . 83.3(2) yes
Rh1 . O5 . C23 . 110.5(3) yes
O5 . C23 . O6 . 123.7(5) yes
O5 . C23 . C22 . 117.3(5) yes
O6 . C23 . C22 . 118.9(5) yes
C23 . C22 . O3 . 116.2(5) yes
C23 . C22 . O4 . 119.6(5) yes
O3 . C22 . O4 . 124.2(5) yes
C22 . O3 . Rh1 . 111.5(3) yes
Rh1 . O2 . C21 . 112.7(3) yes
O2 . C21 . O1 . 124.4(5) yes
C21 4_656 C21 . O2 . 115.6(3) yes
C21 4_656 C21 . O1 . 119.9(3) yes
C14 . S12 . C15 . 95.5(3) yes
S12 . C14 . S10 . 118.6(3) yes
S12 . C14 . C13 . 116.4(4) yes
S10 . C14 . C13 . 124.9(4) yes
C14 . S10 . C12 . 97.4(3) yes
S10 . C12 . C11 . 113.6(6) yes
S10 . C12 . H12a . 107.7 no
S10 . C12 . H12b . 108.6 no
C11 . C12 . H12a . 108.6 no
C11 . C12 . H12b . 107.8 no
H12a . C12 . H12b . 110.5 no
C12 . C11 . S9 . 116.8(5) yes
C12 . C11 . H11a . 107.1 no
C12 . C11 . H11b . 108.2 no
S9 . C11 . H11a . 107.0 no
S9 . C11 . H11b . 107.7 no
H11a . C11 . H11b . 109.8 no
C11 . S9 . C13 . 103.7(3) yes
C14 . C13 . S11 . 117.0(4) yes
S9 . C13 . C14 . 129.0(4) yes
S9 . C13 . S11 . 114.0(3) yes
C13 . S11 . C15 . 95.3(3) yes
S12 . C15 . C16 . 123.3(4) yes
S11 . C15 . S12 . 115.7(3) yes
S11 . C15 . C16 . 121.0(4) yes
C15 . C16 . S13 . 120.6(4) yes
C15 . C16 . S14 . 123.9(4) yes
S13 . C16 . S14 . 115.5(3) yes
C16 . S13 . C17 . 95.9(3) yes
S13 . C17 . S15 . 115.1(3) yes
S13 . C17 . C18 . 116.5(4) yes
S15 . C17 . C18 . 128.4(4) yes
C17 . S15 . C19 . 102.2(3) yes
S15 . C19 . C20 . 115.7(5) yes
S15 . C19 . H19a . 107.1 no
S15 . C19 . H19b . 107.7 no
C20 . C19 . H19a . 109.0 no
C20 . C19 . H19b . 107.3 no
H19a . C19 . H19b . 110.1 no
C19 . C20 . S16 . 116.5(5) yes
C19 . C20 . H20a . 107.6 no
C19 . C20 . H20b . 108.7 no
S16 . C20 . H20a . 108.5 no
S16 . C20 . H20b . 105.5 no
H20a . C20 . H20b . 110.0 no
C20 . S16 . C18 . 100.1(3) yes
C17 . C18 . S14 . 116.6(4) yes
S16 . C18 . C17 . 128.7(5) yes
S16 . C18 . S14 . 114.7(3) yes
C18 . S14 . C16 . 95.5(3) yes
C7 . S7 . C9 . 100.4(3) yes
S7 . C7 . S5 . 113.6(3) yes
S7 . C7 . C8 . 128.1(4) yes
S5 . C7 . C8 . 118.2(4) yes
C7 . S5 . C6 . 94.3(3) yes
S5 . C6 . S6 . 115.1(3) yes
S5 . C6 . C5 . 120.9(4) yes
S6 . C6 . C5 . 124.0(4) yes
C6 . S6 . C8 . 94.4(3) yes
C7 . C8 . S8 . 129.5(4) yes
S6 . C8 . C7 . 116.4(4) yes
S6 . C8 . S8 . 114.1(3) yes
C8 . S8 . C10 . 99.9(3) yes
S8 . C10 . C9 . 115.9(5) yes
S8 . C10 . H10a . 106.0 no
S8 . C10 . H10b . 108.8 no
C9 . C10 . H10a . 107.3 no
C9 . C10 . H10b . 108.5 no
H10a . C10 . H10b . 110.2 no
S7 . C9 . H9a . 107.6 no
S7 . C9 . H9b . 107.0 no
C10 . C9 . S7 . 115.2(5) yes
C10 . C9 . H9a . 107.9 no
C10 . C9 . H9b . 108.7 no
H9a . C9 . H9b . 110.4 no
C6 . C5 . S4 . 123.5(4) yes
C6 . C5 . S3 . 121.8(4) yes
S4 . C5 . S3 . 114.6(3) yes
C5 . S4 . C4 . 94.4(3) yes
S4 . C4 . S2 . 118.2(3) yes
S4 . C4 . C3 . 117.5(4) yes
S2 . C4 . C3 . 124.0(4) yes
C4 . S2 . C2 . 96.6(3) yes
S2 . C2 . C1 . 116.6(5) yes
S2 . C2 . H2a . 106.1 no
S2 . C2 . H2b . 108.0 no
C1 . C2 . H2a . 107.5 no
C1 . C2 . H2b . 108.0 no
H2a . C2 . H2b . 110.5 no
C2 . C1 . S1 . 117.1(5) yes
C2 . C1 . H1a . 106.3 no
C2 . C1 . H1b . 108.7 no
S1 . C1 . H1a . 106.4 no
S1 . C1 . H1b . 108.1 no
H1a . C1 . H1b . 110.3 no
C1 . S1 . C3 . 105.5(3) yes
C4 . C3 . S3 . 117.5(4) yes
S1 . C3 . C4 . 127.2(4) yes
S1 . C3 . S3 . 115.3(3) yes
C3 . S3 . C5 . 94.4(3) yes
H2c 4_556 N2 . H2c . 109.5(18) no
H2c . N2 . H2d . 109.6(11) no
H2c 4_556 N2 . H2d 4_556 109.6(11) no
H2c 4_556 N2 . H2d . 109.5(11) no
H2d 4_556 N2 . H2c . 109.5(11) no
H2d 4_556 N2 . H2d . 109.0(18) no
C25 . C27 . C28 . 119.2(10) yes
C25 . C27 . H27 . 120.0 no
C28 . C27 . H27 . 120.8 no
C27 . C25 . C26 . 119.9(8) yes
C27 . C25 . C24 . 113.9(9) yes
C26 . C25 . C24 . 126.1(9) yes
C25 4_756 C26 . C25 . 118.9(10) yes
C25 4_756 C26 . H26 . 120.5 no
C25 . C26 . H26 . 120.5 no
C27 . C28 . C27 4_756 122.9(13) yes
C27 4_756 C28 . H28 . 118.6 no
C27 . C28 . H28 . 118.6 no
C25 . C24 . N1 . 178.8(12) yes

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C10 . H10a . O4 7_466 126.2(2) 0.967 2.512 3.180(9) yes
N2 . H2c . O1 8_555 138(2) 0.892 2.210 2.932(9) yes
N2 . H2d . O6 1_455 136(4) 0.891 2.229 2.936(9) yes
N2 . H2d . O4 1_455 147(4) 0.891 2.171 2.957(9) yes
C2 . H2a . O1 . 161.1(2) 0.961 2.539 3.461(9) yes

_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_R_factor_ref   0.0596
_oxford_refine_ls_scale          0.924(3)
# The values computed with all filters except I/sigma
_oxford_reflns_number_all        6481
# The current dictionary definitions do not cover the
# situation where the reflections used for refinement were
# selected by a user-defined sigma threshold
# The values actually used during refinement
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1536900'
_audit_update_record             
;
2017-05-05 deposited with the CCDC.
2017-07-03 downloaded from the CCDC.
;
_chemical_formula_moiety         'C52 H41 Br1 N1 O12 Rh1 S32'
# Given Formula = C52 H40 Br1 N1 O13 Rh1 S32
# Dc = 1.91 Fooo = 4192.00 Mu = 17.64 M = 1047.90
# Found Formula = C52 H41 Br1 N1 O12 Rh1 S32
# Dc = 1.90 FOOO = 4192.00 Mu = 17.62 M = 1040.41
_chemical_formula_sum            'C52 H41 Br1 N1 O12 Rh1 S32'
_chemical_formula_weight         2080.82
# choose from: rm (reference molecule of known chirality),
# ad (anomolous dispersion - Flack), rmad (rm and ad),
# syn (from synthesis), unk (unknown) or . (not applicable).
_chemical_absolute_configuration .
_chemical_compound_source        ?
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
S 0.1246 0.1234 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720
0.8669 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Br -0.2901 2.4595 17.1789 2.1723 5.2358 16.5796 5.6377 0.2609 3.9851 41.4328
2.9557 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Rh -1.1178 0.9187 19.2957 0.7515 14.3501 8.2176 4.7343 25.8749 1.2892 98.6062
5.3280 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z
3 x+1/2,y+1/2,z
4 -x+1/2,-y+1/2,-z
5 x,-y,z+1/2
6 -x,y,-z+1/2
7 x+1/2,-y+1/2,z+1/2
8 -x+1/2,y+1/2,-z+1/2

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c '
_symmetry_space_group_name_Hall  ?
#---------------------------------------------------------------
# _oxford_ data items, April 2010:
# There is some uncertainty about the correct way of forming local data
# names, e.g.
# _atom_site_special_shape_oxford
# or
# _oxford_atom_site_special_shape
# see:
# http://www.iucr.org/resources/cif/spec/version1.1/semantics#namespace
# A reserved prefix, e.g. foo, must be used in the following way
# " If the data file contains items defined in a DDL1 dictionary, the
# local data names assigned under the reserved prefix must contain it as
# their first component, e.g. _foo_atom_site_my_item. "
# However, this seems to say the opposite:
# http://www.iucr.org/__data/iucr/cif/standard/cifstd8.html
# According to advice from the IUCr, CRYSTALS is correct
#---------------------------------------------------------------
# End of 'script/refcif.dat'
#end of refcif
_cell_length_a                   10.3147(2)
_cell_length_b                   20.0458(4)
_cell_length_c                   35.2608(6)
_cell_angle_alpha                90
_cell_angle_beta                 93.7457(17)
_cell_angle_gamma                90
_cell_volume                     7275.18(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    15655
_cell_measurement_temperature    294
_cell_measurement_theta_max      28
_cell_measurement_theta_min      4
_exptl_absorpt_coefficient_mu    1.762
_exptl_absorpt_correction_T_max  0.82
_exptl_absorpt_correction_T_min  0.78
# Sheldrick geometric approximatio 0.66 0.82
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
 Analytical Absorption (De Meulenaer & Tompa, 1965) 
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.900
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
# Non-dispersive F(000):
_exptl_crystal_F_000             4192
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.116
_exptl_special_details           
;
 The crystal was 
placed in the cold stream of an Oxford 
Cryosystems open-flow nitrogen cryostat (Cosier & 
Glazer, 1986) with a nominal stability of 0.1K. 
 
Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105-107. 
;
_diffrn_reflns_av_R_equivalents  0.032
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            35477
_diffrn_reflns_theta_full        25.243
_diffrn_reflns_theta_max         27.739
# Number of reflections without Friedels Law is 0
# Number of reflections with Friedels Law is 7697
# Theoretical number of reflections is about 17118
_diffrn_reflns_theta_min         3.081
_diffrn_ambient_temperature      294
_diffrn_measured_fraction_theta_full 0.949
_diffrn_measured_fraction_theta_max 0.899
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Oxford Diffraction XCALIBUR'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_reflns_limit_h_max              13
_reflns_limit_h_min              -13
_reflns_limit_k_max              26
_reflns_limit_k_min              0
_reflns_limit_l_max              46
_reflns_limit_l_min              0
_reflns_number_gt                7015
_reflns_number_total             7697
# The values computed with a 2 sigma cutoff - a la SHELX
_reflns_threshold_expression     I>2.0σ(I)
_computing_cell_refinement       'CrysAlisPro, (Agilent, 2011)'
# If a reference occurs more than once, delete the author
# and date from subsequent references.
_computing_data_collection       'Xcalibur, (Oxford Diffraction, 2002)'
_computing_data_reduction        'CrysAlisPro, (Agilent, 2011)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_refine_diff_density_max         1.19
_refine_diff_density_min         -0.98
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.1085
_refine_ls_hydrogen_treatment    mixed #undef, noref, refall,
_refine_ls_matrix_type           full
_refine_ls_number_parameters     457
_refine_ls_number_reflns         7679
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.0602
_refine_ls_R_factor_gt           0.0540
_refine_ls_shift/su_max          0.0013451
_refine_ls_shift/su_mean         0.0000640
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.02P)² +55.52P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1064
_refine_ls_wR_factor_gt          0.1035
_refine_ls_wR_factor_ref         0.1064
_refine_special_details          
;
? 
;
# _atom_sites_solution_secondary difmap
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     Other #heavy,direct,difmap,geom,iterative
# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3
# Replace last . with number of unfound hydrogen atoms attached to an atom.
# ..._refinement_flags_...
# . no refinement constraints S special position constraint on site
# G rigid group refinement of site R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond) P partial occupancy constraint
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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Rh1 Rh 0.5000 0.41809(2) 0.7500 0.0330 1.0000 Uani S T . . . .
O3 O 0.3461(3) 0.42580(17) 0.78255(9) 0.0414 1.0000 Uani . . . . . .
C22 C 0.2712(4) 0.4743(2) 0.77148(13) 0.0389 1.0000 Uani . . . . . .
O4 O 0.1807(4) 0.4961(2) 0.78848(11) 0.0593 1.0000 Uani . . . . . .
C23 C 0.2994(4) 0.5065(2) 0.73263(12) 0.0361 1.0000 Uani . . . . . .
O5 O 0.4049(3) 0.48869(16) 0.71880(8) 0.0382 1.0000 Uani . . . . . .
O6 O 0.2222(3) 0.54648(19) 0.71771(10) 0.0545 1.0000 Uani . . . . . .
O2 O 0.4157(3) 0.34213(17) 0.71970(9) 0.0440 1.0000 Uani . . . . . .
C21 C 0.4500(5) 0.2847(2) 0.73218(13) 0.0428 1.0000 Uani . . . . . .
O1 O 0.4118(4) 0.23146(18) 0.71882(12) 0.0616 1.0000 Uani . . . . . .
Br1 Br 1.0000 0.14824(5) 0.7500 0.0887 1.0000 Uani S T . . . .
C24 C 1.0000 0.2423(4) 0.7500 0.0541 1.0000 Uani S T . . . .
C25 C 1.0937(6) 0.2757(3) 0.73108(16) 0.0595 1.0000 Uani . . . . . .
C26 C 1.0922(7) 0.3442(4) 0.7315(2) 0.0820 1.0000 Uani . . . . . .
C27 C 1.000000(7) 0.3793(5) 0.750000(7) 0.0984 1.0000 Uani S T . . . .
H27 H 1.0000 0.4277 0.7500 0.1186 1.0000 Uiso RS . . . . .
H26 H 1.1560 0.3682 0.7188 0.1014 1.0000 Uiso R . . . . .
H25 H 1.1558 0.2528 0.7185 0.0760 1.0000 Uiso R . . . . .
S3 S 1.26025(10) 0.48871(6) 0.54413(3) 0.0345 1.0000 Uani . . . . . .
C3 C 1.1408(4) 0.4810(2) 0.57689(11) 0.0306 1.0000 Uani . . . . . .
S1 S 1.17779(11) 0.51783(7) 0.62109(3) 0.0437 1.0000 Uani . . . . . .
C1 C 1.0318(7) 0.5075(5) 0.64386(17) 0.0940 1.0000 Uani . . . . . .
C2 C 0.9554(7) 0.4509(4) 0.63767(16) 0.0773 1.0000 Uani . . . . . .
S2 S 0.89784(12) 0.42919(8) 0.59053(4) 0.0543 1.0000 Uani . . . . . .
C4 C 1.0338(4) 0.4461(2) 0.56545(11) 0.0300 1.0000 Uani . . . . . .
S4 S 1.02706(10) 0.41202(6) 0.51982(3) 0.0366 1.0000 Uani . . . . . .
C5 C 1.1797(4) 0.4408(2) 0.50910(11) 0.0285 1.0000 Uani . . . . . .
C6 C 1.2299(4) 0.4276(2) 0.47524(11) 0.0291 1.0000 Uani . . . . . .
S5 S 1.38075(10) 0.45731(6) 0.46351(3) 0.0341 1.0000 Uani . . . . . .
C7 C 1.3786(4) 0.4161(2) 0.41983(11) 0.0291 1.0000 Uani . . . . . .
S7 S 1.51388(11) 0.42690(6) 0.39366(3) 0.0393 1.0000 Uani . . . . . .
C9 C 1.4337(8) 0.4279(5) 0.34692(16) 0.1046 1.0000 Uani . . . . . .
C10 C 1.3444(6) 0.3806(4) 0.33556(15) 0.0800 1.0000 Uani . . . . . .
S8 S 1.23712(14) 0.34123(7) 0.36563(3) 0.0493 1.0000 Uani . . . . . .
C8 C 1.2703(4) 0.3820(2) 0.40887(11) 0.0314 1.0000 Uani . . . . . .
S6 S 1.14486(10) 0.38215(6) 0.43988(3) 0.0367 1.0000 Uani . . . . . .
H10a H 1.4025 0.3448 0.3290 0.0981 1.0000 Uiso R . . . . .
H10b H 1.2939 0.3952 0.3130 0.0972 1.0000 Uiso R . . . . .
H9a H 1.5000 0.4319 0.3289 0.1218 1.0000 Uiso R . . . . .
H9b H 1.3813 0.4676 0.3466 0.1229 1.0000 Uiso R . . . . .
H2a H 0.8837 0.4503 0.6537 0.0939 1.0000 Uiso R . . . . .
H2b H 1.0192 0.4167 0.6454 0.0948 1.0000 Uiso R . . . . .
H1a H 1.0531 0.5120 0.6711 0.1090 1.0000 Uiso R . . . . .
H1b H 0.9734 0.5433 0.6345 0.1101 1.0000 Uiso R . . . . .
S11 S 0.66555(10) 0.35704(6) 0.53146(3) 0.0341 1.0000 Uani . . . . . .
C15 C 0.5764(4) 0.3124(2) 0.49646(11) 0.0296 1.0000 Uani . . . . . .
S12 S 0.42426(11) 0.28633(6) 0.50856(3) 0.0371 1.0000 Uani . . . . . .
C14 C 0.4364(4) 0.3213(2) 0.55412(11) 0.0305 1.0000 Uani . . . . . .
C13 C 0.5466(4) 0.3535(2) 0.56476(11) 0.0307 1.0000 Uani . . . . . .
S9 S 0.59154(11) 0.39086(6) 0.60837(3) 0.0408 1.0000 Uani . . . . . .
C11 C 0.4380(4) 0.3944(2) 0.62975(13) 0.0389 1.0000 Uani . . . . . .
C12 C 0.3618(5) 0.3308(2) 0.62731(13) 0.0417 1.0000 Uani . . . . . .
S10 S 0.29952(11) 0.30858(7) 0.57980(3) 0.0433 1.0000 Uani . . . . . .
H12a H 0.2884 0.3355 0.6420 0.0499 1.0000 Uiso R . . . . .
H12b H 0.4160 0.2944 0.6372 0.0501 1.0000 Uiso R . . . . .
H11a H 0.4582 0.4050 0.6562 0.0462 1.0000 Uiso R . . . . .
H11b H 0.3875 0.4298 0.6175 0.0459 1.0000 Uiso R . . . . .
C16 C 0.6254(4) 0.2987(2) 0.46211(11) 0.0289 1.0000 Uani . . . . . .
S13 S 0.77789(10) 0.32582(6) 0.45075(3) 0.0355 1.0000 Uani . . . . . .
C17 C 0.7688(4) 0.2921(2) 0.40526(12) 0.0327 1.0000 Uani . . . . . .
S15 S 0.90352(13) 0.30641(7) 0.37913(4) 0.0471 1.0000 Uani . . . . . .
C19 C 0.8273(6) 0.3018(3) 0.33220(15) 0.0625 1.0000 Uani . . . . . .
C20 C 0.7579(6) 0.2374(3) 0.32427(14) 0.0645 1.0000 Uani . . . . . .
S16 S 0.61232(15) 0.22596(8) 0.34969(3) 0.0550 1.0000 Uani . . . . . .
C18 C 0.6587(4) 0.2600(2) 0.39391(11) 0.0349 1.0000 Uani . . . . . .
S14 S 0.53919(11) 0.25393(6) 0.42686(3) 0.0373 1.0000 Uani . . . . . .
H20a H 0.8163 0.2007 0.3315 0.0772 1.0000 Uiso R . . . . .
H20b H 0.7313 0.2351 0.2977 0.0773 1.0000 Uiso R . . . . .
H19a H 0.8946 0.3068 0.3146 0.0760 1.0000 Uiso R . . . . .
H19b H 0.7655 0.3382 0.3288 0.0761 1.0000 Uiso R . . . . .
N1 N 1.0000 0.5996(3) 0.7500 0.0595 1.0000 Uani DS T . . . .
H1c H 1.065(3) 0.5742(7) 0.7428(18) 0.1201 1.0000 Uiso D . . . . .
H1d H 1.029(6) 0.6253(7) 0.7693(8) 0.1204 1.0000 Uiso D . . . . .


loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Rh1 . O3 6_656 2.025(3) yes
Rh1 . O3 . 2.025(3) yes
Rh1 . O5 . 2.009(3) yes
Rh1 . O5 6_656 2.009(3) yes
Rh1 . O2 6_656 2.023(3) yes
Rh1 . O2 . 2.023(3) yes
O3 . C22 . 1.286(6) yes
C22 . O4 . 1.223(5) yes
C22 . C23 . 1.560(6) yes
C23 . O5 . 1.272(5) yes
C23 . O6 . 1.224(5) yes
O2 . C21 . 1.274(6) yes
C21 . C21 6_656 1.573(10) yes
C21 . O1 . 1.222(6) yes
Br1 . C24 . 1.885(8) yes
C24 . C25 6_756 1.383(7) yes
C24 . C25 . 1.383(7) yes
C25 . C26 . 1.372(9) yes
C25 . H25 . 0.926 no
C26 . C27 . 1.381(9) yes
C26 . H26 . 0.950 no
C27 . H27 . 0.971 no
S3 . C3 . 1.750(4) yes
S3 . C5 . 1.733(4) yes
C3 . S1 . 1.744(4) yes
C3 . C4 . 1.346(6) yes
S1 . C1 . 1.765(6) yes
C1 . C2 . 1.391(9) yes
C1 . H1a . 0.974 no
C1 . H1b . 0.981 no
C2 . S2 . 1.782(6) yes
C2 . H2a . 0.960 no
C2 . H2b . 0.977 no
S2 . C4 . 1.740(4) yes
C4 . S4 . 1.745(4) yes
S4 . C5 . 1.741(4) yes
C5 . C6 . 1.358(5) yes
C6 . S5 . 1.741(4) yes
C6 . S6 . 1.736(4) yes
S5 . C7 . 1.747(4) yes
C7 . S7 . 1.736(4) yes
C7 . C8 . 1.344(6) yes
S7 . C9 . 1.795(6) yes
C9 . C10 . 1.364(8) yes
C9 . H9a . 0.967 no
C9 . H9b . 0.961 no
C10 . S8 . 1.767(6) yes
C10 . H10a . 0.972 no
C10 . H10b . 0.967 no
S8 . C8 . 1.744(4) yes
C8 . S6 . 1.748(4) yes
S11 . C15 . 1.739(4) yes
S11 . C13 . 1.754(4) yes
C15 . S12 . 1.733(4) yes
C15 . C16 . 1.370(5) yes
S12 . C14 . 1.750(4) yes
C14 . C13 . 1.339(6) yes
C14 . S10 . 1.745(4) yes
C13 . S9 . 1.746(4) yes
S9 . C11 . 1.799(4) yes
C11 . C12 . 1.497(6) yes
C11 . H11a . 0.966 no
C11 . H11b . 0.966 no
C12 . S10 . 1.810(5) yes
C12 . H12a . 0.949 no
C12 . H12b . 0.970 no
C16 . S13 . 1.735(4) yes
C16 . S14 . 1.731(4) yes
S13 . C17 . 1.737(4) yes
C17 . S15 . 1.740(4) yes
C17 . C18 . 1.344(6) yes
S15 . C19 . 1.787(6) yes
C19 . C20 . 1.494(9) yes
C19 . H19a . 0.966 no
C19 . H19b . 0.972 no
C20 . S16 . 1.813(6) yes
C20 . H20a . 0.974 no
C20 . H20b . 0.962 no
S16 . C18 . 1.740(4) yes
C18 . S14 . 1.752(5) yes
N1 . H1c . 0.890(14) no
N1 . H1c 6_756 0.890(14) no
N1 . H1d . 0.888(14) no
N1 . H1d 6_756 0.888(14) no

loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O3 6_656 Rh1 . O3 . 171.24(19) yes
O3 . Rh1 . O5 . 83.32(12) yes
O3 6_656 Rh1 . O5 6_656 83.32(12) yes
O3 6_656 Rh1 . O5 . 90.50(12) yes
O3 6_656 Rh1 . O2 . 94.81(13) yes
O3 . Rh1 . O2 . 91.78(13) yes
O3 6_656 Rh1 . O2 6_656 91.78(13) yes
O5 6_656 Rh1 . O3 . 90.50(12) yes
O5 6_656 Rh1 . O5 . 90.41(19) yes
O5 . Rh1 . O2 . 93.63(13) yes
O5 6_656 Rh1 . O2 . 175.57(14) yes
O2 6_656 Rh1 . O3 . 94.81(13) yes
O2 6_656 Rh1 . O5 . 175.57(14) yes
O2 6_656 Rh1 . O5 6_656 93.63(13) yes
O2 6_656 Rh1 . O2 . 82.39(19) yes
Rh1 . O3 . C22 . 111.3(3) yes
O3 . C22 . O4 . 125.8(4) yes
O3 . C22 . C23 . 115.9(4) yes
O4 . C22 . C23 . 118.3(5) yes
C22 . C23 . O5 . 115.7(4) yes
C22 . C23 . O6 . 119.7(4) yes
O5 . C23 . O6 . 124.6(4) yes
C23 . O5 . Rh1 . 112.8(3) yes
Rh1 . O2 . C21 . 113.4(3) yes
O2 . C21 . O1 . 125.5(5) yes
C21 6_656 C21 . O2 . 115.4(3) yes
C21 6_656 C21 . O1 . 119.1(3) yes
Br1 . C24 . C25 . 119.0(4) yes
Br1 . C24 . C25 6_756 119.0(4) yes
C25 6_756 C24 . C25 . 122.0(8) yes
C24 . C25 . C26 . 118.1(7) yes
C24 . C25 . H25 . 121.2 no
C26 . C25 . H25 . 120.7 no
C25 . C26 . C27 . 121.5(8) yes
C25 . C26 . H26 . 119.6 no
C27 . C26 . H26 . 118.9 no
C26 . C27 . C26 6_756 118.8(10) yes
C26 . C27 . H27 . 120.6 no
C26 6_756 C27 . H27 . 120.6 no
C3 . S3 . C5 . 95.51(19) yes
S3 . C3 . S1 . 115.5(2) yes
S3 . C3 . C4 . 116.6(3) yes
S1 . C3 . C4 . 127.9(3) yes
C3 . S1 . C1 . 102.3(2) yes
S1 . C1 . C2 . 121.1(5) yes
S1 . C1 . H1a . 107.0 no
S1 . C1 . H1b . 106.5 no
C2 . C1 . H1a . 108.6 no
C2 . C1 . H1b . 102.4 no
H1a . C1 . H1b . 111.0 no
C1 . C2 . S2 . 119.7(5) yes
C1 . C2 . H2a . 111.5 no
C1 . C2 . H2b . 99.4 no
S2 . C2 . H2a . 109.0 no
S2 . C2 . H2b . 105.5 no
H2a . C2 . H2b . 110.9 no
C2 . S2 . C4 . 101.3(2) yes
C3 . C4 . S4 . 117.5(3) yes
S2 . C4 . C3 . 128.4(3) yes
S2 . C4 . S4 . 114.0(2) yes
C4 . S4 . C5 . 95.06(19) yes
S3 . C5 . C6 . 122.8(3) yes
S4 . C5 . S3 . 115.3(2) yes
S4 . C5 . C6 . 121.9(3) yes
C5 . C6 . S5 . 122.7(3) yes
C5 . C6 . S6 . 122.0(3) yes
S5 . C6 . S6 . 115.2(2) yes
C6 . S5 . C7 . 95.04(19) yes
S5 . C7 . S7 . 116.5(2) yes
S5 . C7 . C8 . 117.1(3) yes
S7 . C7 . C8 . 126.3(3) yes
C7 . S7 . C9 . 98.7(3) yes
S7 . C9 . C10 . 121.6(5) yes
S7 . C9 . H9a . 107.5 no
S7 . C9 . H9b . 104.2 no
C10 . C9 . H9a . 111.0 no
C10 . C9 . H9b . 101.8 no
H9a . C9 . H9b . 110.1 no
C9 . C10 . S8 . 124.9(5) yes
C9 . C10 . H10a . 99.6 no
C9 . C10 . H10b . 110.3 no
S8 . C10 . H10a . 103.5 no
S8 . C10 . H10b . 107.7 no
H10a . C10 . H10b . 109.6 no
C10 . S8 . C8 . 102.7(3) yes
C7 . C8 . S6 . 117.1(3) yes
S8 . C8 . C7 . 127.0(3) yes
S8 . C8 . S6 . 115.9(2) yes
C8 . S6 . C6 . 95.16(19) yes
C15 . S11 . C13 . 95.36(19) yes
S11 . C15 . S12 . 115.2(2) yes
S11 . C15 . C16 . 121.5(3) yes
S12 . C15 . C16 . 123.4(3) yes
C15 . S12 . C14 . 95.37(19) yes
S12 . C14 . C13 . 117.3(3) yes
S12 . C14 . S10 . 113.9(2) yes
C13 . C14 . S10 . 128.8(3) yes
S11 . C13 . C14 . 116.8(3) yes
S11 . C13 . S9 . 114.5(2) yes
C14 . C13 . S9 . 128.7(3) yes
C13 . S9 . C11 . 101.3(2) yes
S9 . C11 . C12 . 114.5(3) yes
S9 . C11 . H11a . 105.9 no
S9 . C11 . H11b . 107.7 no
C12 . C11 . H11a . 108.7 no
C12 . C11 . H11b . 109.6 no
H11a . C11 . H11b . 110.3 no
C11 . C12 . S10 . 114.6(3) yes
C11 . C12 . H12a . 108.6 no
C11 . C12 . H12b . 109.5 no
S10 . C12 . H12a . 106.3 no
S10 . C12 . H12b . 107.9 no
H12a . C12 . H12b . 109.9 no
C12 . S10 . C14 . 101.2(2) yes
C15 . C16 . S13 . 122.3(3) yes
C15 . C16 . S14 . 122.4(3) yes
S13 . C16 . S14 . 115.3(2) yes
C16 . S13 . C17 . 95.5(2) yes
S13 . C17 . S15 . 115.3(3) yes
S13 . C17 . C18 . 117.0(3) yes
S15 . C17 . C18 . 127.6(3) yes
C17 . S15 . C19 . 99.4(2) yes
S15 . C19 . C20 . 113.2(4) yes
S15 . C19 . H19a . 107.4 no
S15 . C19 . H19b . 108.8 no
C20 . C19 . H19a . 109.0 no
C20 . C19 . H19b . 108.8 no
H19a . C19 . H19b . 109.5 no
C19 . C20 . S16 . 114.8(4) yes
C19 . C20 . H20a . 108.9 no
C19 . C20 . H20b . 109.0 no
S16 . C20 . H20a . 107.1 no
S16 . C20 . H20b . 106.5 no
H20a . C20 . H20b . 110.6 no
C20 . S16 . C18 . 101.9(2) yes
C17 . C18 . S14 . 117.0(3) yes
S16 . C18 . C17 . 129.2(3) yes
S16 . C18 . S14 . 113.8(3) yes
C18 . S14 . C16 . 95.1(2) yes
H1c 6_756 N1 . H1c . 110.1(18) no
H1c 6_756 N1 . H1d . 109.4(11) no
H1c 6_756 N1 . H1d 6_756 109.3(11) no
H1c . N1 . H1d . 109.3(11) no
H1d 6_756 N1 . H1c . 109.4(11) no
H1d 6_756 N1 . H1d . 109.2(18) no

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C10 . H10b . O4 5_664 137.36(16) 0.967 2.593 3.368(7) yes
C9 . H9a . O5 2_766 143.3(2) 0.967 2.558 3.383(7) yes
C2 . H2a . O4 6_656 140.57(17) 0.960 2.369 3.170(7) yes
C1 . H1a . O6 1_655 143.34(16) 0.974 2.419 3.253(7) yes
C19 . H19a . O1 4_656 153.93(16) 0.966 2.505 3.399(7) yes
N1 . H1c . O4 1_655 121(5) 0.890 2.495 3.047(7) yes
N1 . H1c . O6 1_655 160(3) 0.890 1.979 2.833(7) yes
N1 . H1d . O1 8_656 139.9(19) 0.888 2.247 2.982(7) yes

_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_R_factor_ref   0.0602
_oxford_refine_ls_scale          0.7968(15)
# The values computed with all filters except I/sigma
_oxford_reflns_number_all        7679
# The current dictionary definitions do not cover the
# situation where the reflections used for refinement were
# selected by a user-defined sigma threshold
# The values actually used during refinement
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
