# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_2k
_audit_block_doi                 10.5517/ccdc.csd.cc1m40vm
_database_code_depnum_ccdc_archive 'CCDC 1493420'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1021/jacs.6b07501 2016
_audit_update_record             
;
2016-07-14 deposited with the CCDC.	2023-07-19 downloaded from the CCDC.
;
#============================================================================
_audit_creation_date             2013-06-06
_audit_creation_method           CRYSTALS_ver_14.52

_oxford_structure_analysis_title 054gwp13
_chemical_name_systematic        .
_chemical_melting_point          'not measured'

_refine_special_details          
; 
The difference map indicated the presence of diffuse electron
density believed to be disordered solvent.  SQUEEZE was used 
leaving a void from which the electron density was removed.

The structure exhibited considerable disorder which was modeled using
two components with same distance, thermal similarity and vibrational
restraints to ensure that the geometries and displacement parameters
remained sensible.
;

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 0.000 0.000 11 0 ' '
2 0.000 0.000 0.235 707 83 ' '
3 0.000 0.000 0.500 160 25 ' '
4 0.000 0.000 0.765 707 83 ' '
5 0.267 0.018 0.174 16 0 ' '
6 0.430 0.043 0.390 24 1 ' '
7 0.290 0.054 0.056 24 1 ' '
8 0.418 0.066 0.507 15 0 ' '
9 0.685 0.084 0.159 15 0 ' '
10 0.720 0.097 0.277 24 1 ' '
11 0.667 0.333 0.099 705 83 ' '
12 0.667 0.333 0.568 705 83 ' '
13 0.946 0.237 0.056 24 1 ' '
14 0.982 0.249 0.174 16 0 ' '
15 0.667 0.333 0.833 160 25 ' '
16 0.376 0.280 0.277 24 1 ' '
17 0.249 0.267 0.826 16 0 ' '
18 0.237 0.290 0.944 24 1 ' '
19 0.400 0.315 0.159 15 0 ' '
20 0.667 0.333 0.333 10 0 ' '
21 0.934 0.351 0.507 15 0 ' '
22 0.097 0.376 0.723 24 1 ' '
23 0.957 0.387 0.390 24 1 ' '
24 0.084 0.400 0.841 15 0 ' '
25 0.351 0.418 0.493 15 0 ' '
26 0.387 0.430 0.610 24 1 ' '
27 0.333 0.667 0.432 704 83 ' '
28 0.333 0.667 0.902 705 83 ' '
29 0.613 0.570 0.390 24 1 ' '
30 0.333 0.667 0.167 160 25 ' '
31 0.649 0.582 0.507 15 0 ' '
32 0.916 0.600 0.159 15 0 ' '
33 0.043 0.613 0.610 24 1 ' '
34 0.903 0.624 0.277 24 1 ' '
35 0.066 0.649 0.493 15 0 ' '
36 0.333 0.667 0.667 10 0 ' '
37 0.600 0.685 0.841 15 0 ' '
38 0.763 0.710 0.056 24 1 ' '
39 0.624 0.720 0.723 24 1 ' '
40 0.751 0.733 0.174 16 0 ' '
41 0.018 0.751 0.826 16 0 ' '
42 0.054 0.763 0.944 24 1 ' '
43 0.280 0.903 0.723 24 1 ' '
44 0.315 0.916 0.841 15 0 ' '
45 0.582 0.934 0.493 15 0 ' '
46 0.710 0.946 0.944 24 1 ' '
47 0.570 0.957 0.610 24 1 ' '
48 0.733 0.982 0.826 16 0 ' '
_platon_squeeze_details          
;
The discrete Fourier transform of the void region were treated as 
contributions to the A and B parts of the calculated structure factors.
;

_cell_length_a                   36.1165(4)
_cell_length_b                   36.1165(4)
_cell_length_c                   45.7915(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     51728.1(10)

_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   'R -3 '
_symmetry_space_group_name_Hall  '-R 3'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x+1/3,y+2/3,z+2/3
-x+1/3,-y+2/3,-z+2/3
x+2/3,y+1/3,z+1/3
-x+2/3,-y+1/3,-z+1/3
-x+y,-x,z
x-y,x,-z
-x+y+1/3,-x+2/3,z+2/3
x-y+1/3,x+2/3,-z+2/3
-x+y+2/3,-x+1/3,z+1/3
x-y+2/3,x+1/3,-z+1/3
-y,x-y,z
y,-x+y,-z
-y+1/3,x-y+2/3,z+2/3
y+1/3,-x+y+2/3,-z+2/3
-y+2/3,x-y+1/3,z+1/3
y+2/3,-x+y+1/3,-z+1/3

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 0.0181 0.0091 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 0.0492 0.0322 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'
N 0.0311 0.0180 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'
F 0.0727 0.0534 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'


_cell_formula_units_Z            36

# Given Formula = C62.64 H82 F1.14 N7.97 O3.42 
# Dc =      1.18 Fooo =  16848.00 Mu =      6.03 M =   2045.95
# Found Formula = C54 H84 F1 N5 O2 
# Dc =      0.99 FOOO =  16848.00 Mu =      4.79 M =   1708.58

_chemical_formula_sum            'C54 H84 F1 N5 O2'
_chemical_formula_moiety         '2(C19 H24 N2 O), C16 H36 N, F'
_chemical_compound_source        .
_chemical_formula_weight         854.29


_cell_measurement_reflns_used    44105
_cell_measurement_theta_min      3
_cell_measurement_theta_max      62
_cell_measurement_temperature    150

_exptl_crystal_description       pate
_exptl_crystal_colour            clear_pale_colourless
_exptl_crystal_size_min          0.05
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_max          0.13

_exptl_crystal_density_diffrn    0.987
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             16848
_exptl_absorpt_coefficient_mu    0.479

# Sheldrick geometric approximatio 0.96 0.98 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis, (Oxford Diffraction, 2002)'
_exptl_absorpt_correction_T_min  0.78
_exptl_absorpt_correction_T_max  0.98
_diffrn_measurement_device_type  'Oxford Diffraction SuperNova'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_measurement_method       ω

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'SuperNova, (Oxford Diffraction, 2010)'
_computing_cell_refinement       'CrysAlis, (Oxford Diffraction, 2002)'
_computing_data_reduction        'CrysAlis, (Oxford Diffraction, 2002)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        .

_diffrn_ambient_temperature      150
_diffrn_reflns_number            18178
_reflns_number_total             18178
_diffrn_reflns_av_R_equivalents  0.071
# Number of reflections with Friedels Law is 18178 
# Theoretical number of reflections is about 36473 


_diffrn_reflns_theta_min         3.422
_diffrn_reflns_theta_max         62.394
_diffrn_measured_fraction_theta_max 0.994

_diffrn_reflns_theta_full        61.147
_diffrn_measured_fraction_theta_full 0.999


_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       52
_reflns_limit_h_min              -41
_reflns_limit_h_max              20
_reflns_limit_k_min              0
_reflns_limit_k_max              41
_reflns_limit_l_min              0
_reflns_limit_l_max              52

_oxford_diffrn_Wilson_B_factor   6.22
_oxford_diffrn_Wilson_scale      16.75

_atom_sites_solution_primary     Other #heavy,direct,difmap,geom
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.60
_refine_diff_density_max         0.54


# 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>2.0\s(I)
_refine_ls_number_reflns         9610
_refine_ls_number_restraints     4028
_refine_ls_number_parameters     1770
_oxford_refine_ls_R_factor_ref   0.0971
_refine_ls_wR_factor_ref         0.0863
_refine_ls_goodness_of_fit_ref   1.1480
_refine_ls_shift/su_max          0.0045915
_refine_ls_shift/su_mean         0.0002587


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        18074
_refine_ls_R_factor_all          0.1558
_refine_ls_wR_factor_all         0.1280

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                9610
_refine_ls_R_factor_gt           0.0971
_refine_ls_wR_factor_gt          0.0863

# 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 .


_refine_ls_structure_factor_coef F
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_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: 
 2.79 -4.38 -1.70 -3.93 -2.35 
;

# 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
F1 F 0.30943(7) 0.14614(7) 0.40834(4) 0.0785 1.0000 Uani . . . . . .
F2 F 0.36663(8) 0.23582(7) 0.43228(5) 0.0922 1.0000 Uani . . . . . .
O1 O 0.2361(3) 0.1522(4) 0.49214(18) 0.0843 0.440(6) Uani D . P 1 1 .
C1 C 0.2624(2) 0.1573(3) 0.47377(15) 0.0779 0.440(6) Uani D . P 1 1 .
N11 N 0.2526(2) 0.13541(19) 0.44843(14) 0.0834 0.440(6) Uani D . P 1 1 .
C12 C 0.2123(2) 0.10929(19) 0.43496(13) 0.0880 0.440(6) Uani D . P 1 1 .
C13 C 0.2095(2) 0.0884(2) 0.40910(14) 0.0878 0.440(6) Uani D . P 1 1 .
C14 C 0.1700(2) 0.0634(2) 0.39580(14) 0.0911 0.440(6) Uani D . P 1 1 .
C15 C 0.1329(2) 0.05869(18) 0.40793(14) 0.0985 0.440(6) Uani D . P 1 1 .
C16 C 0.1361(2) 0.0798(2) 0.43389(15) 0.1040 0.440(6) Uani D . P 1 1 .
C17 C 0.1751(2) 0.1049(2) 0.44737(14) 0.1011 0.440(6) Uani D . P 1 1 .
C18 C 0.0893(2) 0.03076(18) 0.39309(15) 0.1125 0.440(6) Uani D . P 1 1 .
C19 C 0.0870(4) 0.0478(3) 0.3635(2) 0.1243 0.440(6) Uani D . P 1 1 .
N21 N 0.3052(2) 0.1835(2) 0.47750(13) 0.0771 0.440(6) Uani D . P 1 1 .
C22 C 0.3292(2) 0.20024(18) 0.50342(13) 0.0711 0.440(6) Uani D . P 1 1 .
C23 C 0.3712(2) 0.2328(2) 0.50219(13) 0.0741 0.440(6) Uani D . P 1 1 .
C24 C 0.3947(2) 0.24852(19) 0.52764(14) 0.0879 0.440(6) Uani D . P 1 1 .
C25 C 0.3770(2) 0.23261(19) 0.55465(12) 0.0941 0.440(6) Uani D . P 1 1 .
C26 C 0.3350(2) 0.1998(2) 0.55563(13) 0.0905 0.440(6) Uani D . P 1 1 .
C27 C 0.3111(2) 0.18367(19) 0.53050(14) 0.0820 0.440(6) Uani D . P 1 1 .
C28 C 0.4032(2) 0.2504(2) 0.58271(13) 0.1124 0.440(6) Uani D . P 1 1 .
C29 C 0.4483(3) 0.2592(4) 0.5792(2) 0.1192 0.440(6) Uani D . P 1 1 .
C30 C 0.4038(4) 0.2902(3) 0.5932(2) 0.1203 0.440(6) Uani D . P 1 1 .
O101 O 0.2433(2) 0.1462(3) 0.49737(16) 0.1016 0.560(6) Uani D . P 1 2 .
C101 C 0.26722(18) 0.1536(3) 0.47686(14) 0.0911 0.560(6) Uani D . P 1 2 .
N111 N 0.25415(19) 0.13551(18) 0.45041(13) 0.0941 0.560(6) Uani D . P 1 2 .
C112 C 0.21211(19) 0.10860(18) 0.43954(12) 0.0976 0.560(6) Uani D . P 1 2 .
C113 C 0.2059(2) 0.09251(19) 0.41161(14) 0.1013 0.560(6) Uani D . P 1 2 .
C114 C 0.1649(2) 0.0664(2) 0.40122(14) 0.1183 0.560(6) Uani D . P 1 2 .
C115 C 0.1294(2) 0.05587(18) 0.41832(15) 0.1356 0.560(6) Uani D . P 1 2 .
C116 C 0.1361(2) 0.0717(2) 0.44633(15) 0.1367 0.560(6) Uani D . P 1 2 .
C117 C 0.1767(2) 0.09767(19) 0.45710(13) 0.1219 0.560(6) Uani D . P 1 2 .
C118 C 0.0842(2) 0.02647(18) 0.40673(17) 0.1535 0.560(6) Uani D . P 1 2 .
C119 C 0.0819(3) 0.0285(4) 0.3741(2) 0.1671 0.560(6) Uani D . P 1 2 .
N121 N 0.3101(2) 0.1807(2) 0.47830(13) 0.0915 0.560(6) Uani D . P 1 2 .
C122 C 0.3363(2) 0.20222(18) 0.50259(13) 0.1068 0.560(6) Uani D . P 1 2 .
C123 C 0.3779(2) 0.2343(2) 0.49868(14) 0.1127 0.560(6) Uani D . P 1 2 .
C124 C 0.40324(19) 0.25505(19) 0.52263(15) 0.1199 0.560(6) Uani D . P 1 2 .
C125 C 0.38754(19) 0.24457(18) 0.55083(13) 0.1210 0.560(6) Uani D . P 1 2 .
C126 C 0.3459(2) 0.2126(2) 0.55446(13) 0.1182 0.560(6) Uani D . P 1 2 .
C127 C 0.32013(19) 0.19161(19) 0.53086(14) 0.1187 0.560(6) Uani D . P 1 2 .
C128 C 0.4156(2) 0.26798(17) 0.57712(14) 0.1334 0.560(6) Uani D . P 1 2 .
C129 C 0.4415(3) 0.2482(4) 0.5872(2) 0.1415 0.560(6) Uani D . P 1 2 .
C130 C 0.3900(3) 0.2702(3) 0.60229(18) 0.1381 0.560(6) Uani D . P 1 2 .
O2 O 0.3350(4) 0.3425(4) 0.4384(4) 0.0841 0.257(7) Uani D . P 2 1 .
C2 C 0.3431(3) 0.3135(3) 0.4384(2) 0.0828 0.257(7) Uani D . P 2 1 .
N31 N 0.3137(3) 0.2724(4) 0.43279(16) 0.0855 0.257(7) Uani D . P 2 1 .
C32 C 0.2749(3) 0.2551(4) 0.41713(16) 0.0827 0.257(7) Uani D . P 2 1 .
C33 C 0.2556(3) 0.2136(4) 0.40689(17) 0.0835 0.257(7) Uani D . P 2 1 .
C34 C 0.2171(3) 0.1965(4) 0.39202(16) 0.0798 0.257(7) Uani D . P 2 1 .
C35 C 0.1969(3) 0.2200(4) 0.38735(15) 0.0791 0.257(7) Uani D . P 2 1 .
C36 C 0.2164(3) 0.2613(4) 0.39784(17) 0.0768 0.257(7) Uani D . P 2 1 .
C37 C 0.2547(3) 0.2789(4) 0.41272(16) 0.0801 0.257(7) Uani D . P 2 1 .
C38 C 0.1545(3) 0.2008(5) 0.37055(16) 0.0884 0.257(7) Uani D . P 2 1 .
C39 C 0.1220(4) 0.1576(6) 0.3821(4) 0.1082 0.257(7) Uani D . P 2 1 .
C40 C 0.1605(4) 0.1979(7) 0.3385(2) 0.1044 0.257(7) Uani D . P 2 1 .
N41 N 0.3814(3) 0.3185(3) 0.44647(16) 0.0922 0.257(7) Uani D . P 2 1 .
C42 C 0.4161(3) 0.3528(3) 0.46110(16) 0.0933 0.257(7) Uani D . P 2 1 .
C43 C 0.4512(3) 0.3498(3) 0.46924(17) 0.1000 0.257(7) Uani D . P 2 1 .
C44 C 0.4852(3) 0.3836(4) 0.48334(16) 0.1152 0.257(7) Uani D . P 2 1 .
C45 C 0.4849(3) 0.4208(3) 0.48955(16) 0.1207 0.257(7) Uani D . P 2 1 .
C46 C 0.4497(3) 0.4235(3) 0.48114(16) 0.1157 0.257(7) Uani D . P 2 1 .
C47 C 0.4155(3) 0.3901(3) 0.46706(16) 0.1023 0.257(7) Uani D . P 2 1 .
C48 C 0.5228(3) 0.4581(4) 0.50500(15) 0.1338 0.257(7) Uani D . P 2 1 .
C49 C 0.5428(5) 0.4980(4) 0.4867(3) 0.1456 0.257(7) Uani D . P 2 1 .
C50 C 0.5564(5) 0.4474(5) 0.5138(4) 0.1376 0.257(7) Uani D . P 2 1 .
O102 O 0.33725(18) 0.33868(17) 0.44736(13) 0.1010 0.743(7) Uani D . P 2 2 .
C102 C 0.34809(16) 0.31255(16) 0.44074(13) 0.0902 0.743(7) Uani D . P 2 2 .
N131 N 0.32287(15) 0.27616(13) 0.42616(8) 0.0761 0.743(7) Uani D . P 2 2 .
C132 C 0.28201(15) 0.26074(13) 0.41419(9) 0.0807 0.743(7) Uani D . P 2 2 .
C133 C 0.25871(18) 0.21926(16) 0.40497(10) 0.0895 0.743(7) Uani D . P 2 2 .
C134 C 0.21922(19) 0.20460(16) 0.39202(11) 0.1048 0.743(7) Uani D . P 2 2 .
C135 C 0.20215(17) 0.23066(18) 0.38832(9) 0.1089 0.743(7) Uani D . P 2 2 .
C136 C 0.22617(18) 0.27270(18) 0.39723(11) 0.1021 0.743(7) Uani D . P 2 2 .
C137 C 0.26559(17) 0.28789(15) 0.40996(10) 0.0928 0.743(7) Uani D . P 2 2 .
C138 C 0.15968(17) 0.2148(2) 0.37242(10) 0.1260 0.743(7) Uani D . P 2 2 .
C139 C 0.1310(2) 0.1674(3) 0.37530(19) 0.1464 0.743(7) Uani D . P 2 2 .
C140 C 0.1659(2) 0.2269(3) 0.34074(14) 0.1370 0.743(7) Uani D . P 2 2 .
N141 N 0.38639(15) 0.31709(15) 0.44752(9) 0.1022 0.743(7) Uani D . P 2 2 .
C142 C 0.41991(16) 0.34837(14) 0.46453(10) 0.1218 0.743(7) Uani D . P 2 2 .
C143 C 0.45129(18) 0.34128(16) 0.47522(12) 0.1417 0.743(7) Uani D . P 2 2 .
C144 C 0.48392(17) 0.37202(19) 0.49194(12) 0.1630 0.743(7) Uani D . P 2 2 .
C145 C 0.48577(16) 0.41013(16) 0.49854(11) 0.1734 0.743(7) Uani D . P 2 2 .
C146 C 0.45417(19) 0.41684(16) 0.48780(12) 0.1623 0.743(7) Uani D . P 2 2 .
C147 C 0.42146(17) 0.38662(17) 0.47102(11) 0.1407 0.743(7) Uani D . P 2 2 .
C148 C 0.52200(17) 0.44396(18) 0.51734(10) 0.1928 0.743(7) Uani D . P 2 2 .
C149 C 0.5065(2) 0.4656(3) 0.53800(17) 0.1993 0.743(7) Uani D . P 2 2 .
C150 C 0.5579(3) 0.4769(3) 0.49920(18) 0.2032 0.743(7) Uani D . P 2 2 .
O3 O 0.36274(9) 0.05884(9) 0.40289(6) 0.0869 1.0000 Uani . . . . . .
C3 C 0.34732(13) 0.08228(13) 0.40507(8) 0.0710 1.0000 Uani . . . . . .
N51 N 0.36347(9) 0.11652(9) 0.42200(6) 0.0764 1.0000 Uani D . . . . .
C52 C 0.40080(8) 0.13724(7) 0.43914(6) 0.0774 1.0000 Uani D . . . . .
C53 C 0.41542(9) 0.17813(9) 0.44909(6) 0.0838 1.0000 Uani D . . . . .
C54 C 0.45211(10) 0.19832(8) 0.46597(7) 0.0954 1.0000 Uani D . . . . .
C55 C 0.47467(8) 0.17819(9) 0.47341(6) 0.1018 1.0000 Uani D . . . . .
C56 C 0.45966(9) 0.13703(10) 0.46346(7) 0.0932 1.0000 Uani D . . . . .
C57 C 0.42319(9) 0.11641(8) 0.44659(6) 0.0853 1.0000 Uani D . . . . .
C58 C 0.51563(12) 0.20119(12) 0.49168(8) 0.1284 0.695(10) Uani D . P 4 1 .
C59 C 0.5161(2) 0.1739(3) 0.51618(19) 0.1647 0.695(10) Uani D . P 4 1 .
C60 C 0.55479(17) 0.2163(4) 0.47354(15) 0.1508 0.695(10) Uani D . P 4 1 .
N61 N 0.31188(9) 0.07486(9) 0.39074(6) 0.0768 1.0000 Uani D . . . . .
C62 C 0.28196(8) 0.03915(7) 0.37442(6) 0.0773 1.0000 Uani D . . . . .
C63 C 0.25226(9) 0.04187(8) 0.35706(6) 0.0831 1.0000 Uani D . . . . .
C64 C 0.22234(9) 0.00641(10) 0.34170(6) 0.0951 1.0000 Uani D . . . . .
C65 C 0.22160(9) -0.03205(8) 0.34305(6) 0.1020 1.0000 Uani D . . . . .
C66 C 0.25150(10) -0.03445(8) 0.36037(7) 0.0972 1.0000 Uani D . . . . .
C67 C 0.28148(9) 0.00057(9) 0.37605(6) 0.0857 1.0000 Uani D . . . . .
C68 C 0.18929(15) -0.07053(14) 0.32537(11) 0.1127 0.334(9) Uani D . P 5 1 .
C69 C 0.2106(3) -0.0842(4) 0.3031(3) 0.1097 0.334(9) Uani D . P 5 1 .
C70 C 0.1567(3) -0.0624(2) 0.3106(3) 0.1297 0.334(9) Uani D . P 5 1 .
C158 C 0.51548(15) 0.20103(13) 0.49174(11) 0.1181 0.305(10) Uani D . P 4 2 .
C159 C 0.5061(3) 0.1979(6) 0.52372(16) 0.1226 0.305(10) Uani D . P 4 2 .
C160 C 0.5455(4) 0.1847(5) 0.4856(4) 0.1336 0.305(10) Uani D . P 4 2 .
C168 C 0.18894(12) -0.07087(12) 0.32527(9) 0.1276 0.666(9) Uani D . P 5 2 .
C169 C 0.1806(2) -0.11277(18) 0.33849(15) 0.1398 0.666(9) Uani D . P 5 2 .
C170 C 0.2021(3) -0.0686(2) 0.29428(13) 0.1625 0.666(9) Uani D . P 5 2 .
O4 O 0.3956(3) 0.2254(6) 0.3279(2) 0.1007 0.334(6) Uani D . P 3 1 .
C4 C 0.3807(3) 0.2193(5) 0.3524(2) 0.0917 0.334(6) Uani D . P 3 1 .
N71 N 0.4048(3) 0.2366(2) 0.37680(19) 0.0944 0.334(6) Uani D . P 3 1 .
C72 C 0.4495(3) 0.2638(2) 0.37981(19) 0.0889 0.334(6) Uani D . P 3 1 .
C73 C 0.4672(3) 0.2806(2) 0.4068(2) 0.1048 0.334(6) Uani D . P 3 1 .
C74 C 0.5110(3) 0.3072(2) 0.4095(2) 0.1191 0.334(6) Uani D . P 3 1 .
C75 C 0.5379(3) 0.3178(2) 0.3857(2) 0.1261 0.334(6) Uani D . P 3 1 .
C76 C 0.5199(3) 0.3010(2) 0.3589(2) 0.1113 0.334(6) Uani D . P 3 1 .
C77 C 0.4762(3) 0.2742(2) 0.3557(2) 0.0962 0.334(6) Uani D . P 3 1 .
C78 C 0.5862(3) 0.3473(2) 0.3889(3) 0.1411 0.334(6) Uani D . P 3 1 .
C79 C 0.6091(3) 0.3230(4) 0.3927(5) 0.1518 0.334(6) Uani D . P 3 1 .
C80 C 0.6050(4) 0.3777(4) 0.3636(4) 0.1455 0.334(6) Uani D . P 3 1 .
N81 N 0.3385(3) 0.1959(2) 0.3582(2) 0.0811 0.334(6) Uani D . P 3 1 .
C82 C 0.3031(3) 0.1776(2) 0.3389(2) 0.0875 0.334(6) Uani D . P 3 1 .
C83 C 0.2620(3) 0.1547(2) 0.3496(2) 0.0874 0.334(6) Uani D . P 3 1 .
C84 C 0.2275(3) 0.1368(2) 0.3306(2) 0.0936 0.334(6) Uani D . P 3 1 .
C85 C 0.2332(3) 0.1413(2) 0.3006(2) 0.1034 0.334(6) Uani D . P 3 1 .
C86 C 0.2744(3) 0.1645(2) 0.2902(2) 0.0980 0.334(6) Uani D . P 3 1 .
C87 C 0.3092(3) 0.1826(2) 0.3088(2) 0.0951 0.334(6) Uani D . P 3 1 .
C88 C 0.1948(3) 0.1217(2) 0.2798(2) 0.1192 0.334(6) Uani D . P 3 1 .
C89 C 0.1833(4) 0.0775(3) 0.2704(4) 0.1257 0.334(6) Uani D . P 3 1 .
C90 C 0.1565(4) 0.1211(5) 0.2927(3) 0.1351 0.334(6) Uani D . P 3 1 .
O104 O 0.40420(18) 0.2378(2) 0.33275(12) 0.0924 0.666(6) Uani D . P 3 2 .
C104 C 0.38688(15) 0.2248(2) 0.35626(10) 0.0757 0.666(6) Uani D . P 3 2 .
N171 N 0.40725(15) 0.23873(14) 0.38215(10) 0.0795 0.666(6) Uani D . P 3 2 .
C172 C 0.45079(15) 0.26735(15) 0.38822(10) 0.0929 0.666(6) Uani D . P 3 2 .
C173 C 0.46359(17) 0.28324(17) 0.41592(11) 0.1010 0.666(6) Uani D . P 3 2 .
C174 C 0.50650(18) 0.31111(17) 0.42183(12) 0.1127 0.666(6) Uani D . P 3 2 .
C175 C 0.53711(15) 0.32378(16) 0.40043(12) 0.1171 0.666(6) Uani D . P 3 2 .
C176 C 0.52407(16) 0.30726(17) 0.37264(13) 0.1124 0.666(6) Uani D . P 3 2 .
C177 C 0.48155(17) 0.27935(17) 0.36637(11) 0.1054 0.666(6) Uani D . P 3 2 .
C178 C 0.58440(16) 0.35410(14) 0.40738(15) 0.1364 0.666(6) Uani D . P 3 2 .
C179 C 0.6048(2) 0.3315(2) 0.4210(2) 0.1457 0.666(6) Uani D . P 3 2 .
C180 C 0.6092(2) 0.3779(3) 0.3810(2) 0.1563 0.666(6) Uani D . P 3 2 .
N181 N 0.34571(16) 0.19430(13) 0.35927(11) 0.0716 0.666(6) Uani D . P 3 2 .
C182 C 0.31240(15) 0.17693(14) 0.33855(10) 0.0704 0.666(6) Uani D . P 3 2 .
C183 C 0.27072(17) 0.15104(16) 0.34731(10) 0.0782 0.666(6) Uani D . P 3 2 .
C184 C 0.23830(15) 0.13414(16) 0.32695(12) 0.0924 0.666(6) Uani D . P 3 2 .
C185 C 0.24643(15) 0.14285(15) 0.29760(10) 0.0995 0.666(6) Uani D . P 3 2 .
C186 C 0.28823(18) 0.16924(16) 0.28905(10) 0.0966 0.666(6) Uani D . P 3 2 .
C187 C 0.32101(15) 0.18624(15) 0.30903(12) 0.0847 0.666(6) Uani D . P 3 2 .
C188 C 0.21020(16) 0.12420(14) 0.27526(10) 0.1235 0.666(6) Uani D . P 3 2 .
C189 C 0.1746(2) 0.0808(2) 0.28414(17) 0.1392 0.666(6) Uani D . P 3 2 .
C190 C 0.1925(3) 0.1534(2) 0.2696(2) 0.1398 0.666(6) Uani D . P 3 2 .
C20 C 0.0785(3) -0.0150(2) 0.3903(3) 0.1192 0.440(6) Uani D . P 1 1 .
C120 C 0.0671(3) -0.0184(2) 0.4160(3) 0.1680 0.560(6) Uani D . P 1 2 .
N201 N 0.4393(1) 0.38404(9) 0.36171(7) 0.0704 1.0000 Uani . . . . . .
C202 C 0.46163(12) 0.39361(13) 0.33200(8) 0.0734 1.0000 Uani . . . . . .
C203 C 0.48371(15) 0.36901(15) 0.32476(9) 0.0879 1.0000 Uani . . . . . .
C204 C 0.49703(15) 0.37508(16) 0.29294(10) 0.0936 1.0000 Uani . . . . . .
C205 C 0.52262(18) 0.35466(18) 0.28410(12) 0.1122 1.0000 Uani . . . . . .
C206 C 0.40165(12) 0.33891(12) 0.36246(9) 0.0748 1.0000 Uani . . . . . .
C207 C 0.36442(13) 0.33036(12) 0.34260(9) 0.0805 1.0000 Uani . . . . . .
C208 C 0.33218(13) 0.28345(12) 0.34136(9) 0.0814 1.0000 Uani . . . . . .
C209 C 0.29325(14) 0.27213(14) 0.32407(11) 0.0952 1.0000 Uani . . . . . .
C210 C 0.42510(13) 0.41704(12) 0.36570(9) 0.0754 1.0000 Uani . . . . . .
C211 C 0.40431(14) 0.41529(14) 0.39453(9) 0.0842 1.0000 Uani . . . . . .
C212 C 0.39002(17) 0.44807(16) 0.39584(11) 0.1003 1.0000 Uani . . . . . .
C213 C 0.37232(18) 0.45055(19) 0.42479(12) 0.1175 1.0000 Uani . . . . . .
C214 C 0.46954(13) 0.38744(14) 0.38585(9) 0.0824 1.0000 Uani . . . . . .
C215 C 0.50812(14) 0.43131(15) 0.38968(10) 0.0932 1.0000 Uani . . . . . .
C216 C 0.53768(18) 0.4318(2) 0.41238(14) 0.1280 1.0000 Uani . . . . . .
C217 C 0.5763(2) 0.4766(2) 0.41619(17) 0.1615 1.0000 Uani . . . . . .
N221 N 0.23873(12) 0.26516(12) 0.51352(7) 0.0895 1.0000 Uani . . . . . .
C222 C 0.22934(15) 0.30171(15) 0.51016(9) 0.0887 1.0000 Uani . . . . . .
C223 C 0.24063(16) 0.32367(16) 0.48066(10) 0.0959 1.0000 Uani . . . . . .
C224 C 0.24284(15) 0.36625(15) 0.48215(10) 0.0923 1.0000 Uani . . . . . .
C225 C 0.25168(18) 0.3871(2) 0.45229(13) 0.1223 1.0000 Uani . . . . . .
C226 C 0.28621(16) 0.28185(16) 0.51139(10) 0.0953 1.0000 Uani . . . . . .
C227 C 0.31336(16) 0.31810(18) 0.53182(12) 0.1084 1.0000 Uani . . . . . .
C228 C 0.3579(2) 0.3266(2) 0.53312(14) 0.1281 1.0000 Uani . . . . . .
C229 C 0.3867(2) 0.3647(3) 0.55063(19) 0.1572 1.0000 Uani . . . . . .
C230 C 0.22158(16) 0.24471(15) 0.54314(9) 0.0887 1.0000 Uani . . . . . .
C231 C 0.23294(15) 0.21134(15) 0.55217(9) 0.0887 1.0000 Uani . . . . . .
C232 C 0.20545(16) 0.18414(15) 0.57701(10) 0.0972 1.0000 Uani . . . . . .
C233 C 0.21831(19) 0.15335(17) 0.58829(11) 0.1091 1.0000 Uani . . . . . .
C234 C 0.2168(2) 0.23223(17) 0.48916(10) 0.1052 1.0000 Uani . . . . . .
C235 C 0.1687(2) 0.20780(19) 0.49012(11) 0.1167 1.0000 Uani . . . . . .
C236 C 0.1496(3) 0.1861(3) 0.46233(14) 0.1571 1.0000 Uani . . . . . .
C237 C 0.1022(3) 0.1560(3) 0.46449(18) 0.2085 1.0000 Uani . . . . . .
H131 H 0.2346 0.0912 0.4004 0.0995 0.440(6) Uiso R . P 1 1 .
H141 H 0.1679 0.0491 0.3779 0.1041 0.440(6) Uiso R . P 1 1 .
H161 H 0.1109 0.0768 0.4427 0.1189 0.440(6) Uiso R . P 1 1 .
H171 H 0.1772 0.1194 0.4652 0.1145 0.440(6) Uiso R . P 1 1 .
H181 H 0.0672 0.0303 0.4046 0.1324 0.440(6) Uiso R . P 1 1 .
H191 H 0.0599 0.0305 0.3546 0.1481 0.440(6) Uiso R . P 1 1 .
H192 H 0.0927 0.0764 0.3648 0.1481 0.440(6) Uiso R . P 1 1 .
H193 H 0.1085 0.0470 0.3521 0.1481 0.440(6) Uiso R . P 1 1 .
H231 H 0.3840 0.2445 0.4838 0.0873 0.440(6) Uiso R . P 1 1 .
H241 H 0.4238 0.2707 0.5269 0.0977 0.440(6) Uiso R . P 1 1 .
H261 H 0.3223 0.1881 0.5740 0.1079 0.440(6) Uiso R . P 1 1 .
H271 H 0.2822 0.1611 0.5313 0.1002 0.440(6) Uiso R . P 1 1 .
H281 H 0.3913 0.2298 0.5979 0.1273 0.440(6) Uiso R . P 1 1 .
H291 H 0.4643 0.2699 0.5967 0.1335 0.440(6) Uiso R . P 1 1 .
H292 H 0.4495 0.2347 0.5730 0.1335 0.440(6) Uiso R . P 1 1 .
H293 H 0.4601 0.2806 0.5645 0.1335 0.440(6) Uiso R . P 1 1 .
H301 H 0.4199 0.3009 0.6107 0.1366 0.440(6) Uiso R . P 1 1 .
H302 H 0.3755 0.2847 0.5963 0.1366 0.440(6) Uiso R . P 1 1 .
H303 H 0.4168 0.3108 0.5781 0.1366 0.440(6) Uiso R . P 1 1 .
H1131 H 0.2298 0.0999 0.3994 0.1262 0.560(6) Uiso R . P 1 2 .
H1141 H 0.1604 0.0559 0.3818 0.1472 0.560(6) Uiso R . P 1 2 .
H1161 H 0.1121 0.0640 0.4586 0.1683 0.560(6) Uiso R . P 1 2 .
H1171 H 0.1811 0.1079 0.4766 0.1501 0.560(6) Uiso R . P 1 2 .
H1181 H 0.0652 0.0351 0.4144 0.1886 0.560(6) Uiso R . P 1 2 .
H1191 H 0.0537 0.0106 0.3670 0.2048 0.560(6) Uiso R . P 1 2 .
H1192 H 0.1001 0.0188 0.3667 0.2048 0.560(6) Uiso R . P 1 2 .
H1193 H 0.0920 0.0570 0.3677 0.2048 0.560(6) Uiso R . P 1 2 .
H1231 H 0.3888 0.2415 0.4794 0.1357 0.560(6) Uiso R . P 1 2 .
H1241 H 0.4320 0.2770 0.5197 0.1388 0.560(6) Uiso R . P 1 2 .
H1261 H 0.3350 0.2053 0.5738 0.1303 0.560(6) Uiso R . P 1 2 .
H1271 H 0.2913 0.1698 0.5338 0.1344 0.560(6) Uiso R . P 1 2 .
H1281 H 0.4358 0.2966 0.5720 0.1432 0.560(6) Uiso R . P 1 2 .
H1291 H 0.4591 0.2629 0.6034 0.1486 0.560(6) Uiso R . P 1 2 .
H1292 H 0.4208 0.2200 0.5929 0.1486 0.560(6) Uiso R . P 1 2 .
H1293 H 0.4586 0.2470 0.5719 0.1486 0.560(6) Uiso R . P 1 2 .
H1301 H 0.4077 0.2849 0.6185 0.1500 0.560(6) Uiso R . P 1 2 .
H1302 H 0.3707 0.2414 0.6076 0.1500 0.560(6) Uiso R . P 1 2 .
H1303 H 0.3743 0.2837 0.5966 0.1500 0.560(6) Uiso R . P 1 2 .
H331 H 0.2695 0.1973 0.4078 0.0994 0.257(7) Uiso R . P 2 1 .
H341 H 0.2042 0.1691 0.3831 0.0995 0.257(7) Uiso R . P 2 1 .
H361 H 0.2024 0.2777 0.3969 0.0914 0.257(7) Uiso R . P 2 1 .
H371 H 0.2677 0.3064 0.4215 0.0929 0.257(7) Uiso R . P 2 1 .
H381 H 0.1450 0.2211 0.3708 0.1068 0.257(7) Uiso R . P 2 1 .
H391 H 0.0954 0.1467 0.3722 0.1193 0.257(7) Uiso R . P 2 1 .
H392 H 0.1185 0.1627 0.4020 0.1193 0.257(7) Uiso R . P 2 1 .
H393 H 0.1314 0.1373 0.3810 0.1193 0.257(7) Uiso R . P 2 1 .
H401 H 0.1339 0.1869 0.3286 0.1263 0.257(7) Uiso R . P 2 1 .
H402 H 0.1815 0.2227 0.3286 0.1263 0.257(7) Uiso R . P 2 1 .
H403 H 0.1689 0.1768 0.3386 0.1263 0.257(7) Uiso R . P 2 1 .
H431 H 0.4527 0.3248 0.4652 0.1154 0.257(7) Uiso R . P 2 1 .
H441 H 0.5100 0.3825 0.4887 0.1315 0.257(7) Uiso R . P 2 1 .
H461 H 0.4483 0.4485 0.4852 0.1333 0.257(7) Uiso R . P 2 1 .
H471 H 0.3907 0.3912 0.4617 0.1186 0.257(7) Uiso R . P 2 1 .
H481 H 0.5136 0.4647 0.5227 0.1540 0.257(7) Uiso R . P 2 1 .
H491 H 0.5660 0.5217 0.4962 0.1705 0.257(7) Uiso R . P 2 1 .
H492 H 0.5215 0.5051 0.4818 0.1705 0.257(7) Uiso R . P 2 1 .
H493 H 0.5528 0.4913 0.4695 0.1705 0.257(7) Uiso R . P 2 1 .
H501 H 0.5795 0.4711 0.5232 0.1574 0.257(7) Uiso R . P 2 1 .
H502 H 0.5459 0.4229 0.5260 0.1574 0.257(7) Uiso R . P 2 1 .
H503 H 0.5659 0.4419 0.4958 0.1574 0.257(7) Uiso R . P 2 1 .
H1331 H 0.2696 0.2005 0.4082 0.1025 0.743(7) Uiso R . P 2 2 .
H1341 H 0.2030 0.1756 0.3859 0.1173 0.743(7) Uiso R . P 2 2 .
H1361 H 0.2154 0.2915 0.3938 0.1280 0.743(7) Uiso R . P 2 2 .
H1371 H 0.2822 0.3171 0.4155 0.1183 0.743(7) Uiso R . P 2 2 .
H1381 H 0.1439 0.2265 0.3812 0.1556 0.743(7) Uiso R . P 2 2 .
H1391 H 0.1044 0.1575 0.3657 0.1780 0.743(7) Uiso R . P 2 2 .
H1392 H 0.1261 0.1582 0.3951 0.1780 0.743(7) Uiso R . P 2 2 .
H1393 H 0.1468 0.1563 0.3658 0.1780 0.743(7) Uiso R . P 2 2 .
H1401 H 0.1393 0.2168 0.3311 0.1595 0.743(7) Uiso R . P 2 2 .
H1402 H 0.1826 0.2571 0.3388 0.1595 0.743(7) Uiso R . P 2 2 .
H1403 H 0.1807 0.2140 0.3322 0.1595 0.743(7) Uiso R . P 2 2 .
H1431 H 0.4500 0.3150 0.4709 0.1770 0.743(7) Uiso R . P 2 2 .
H1441 H 0.5056 0.3668 0.4991 0.1992 0.743(7) Uiso R . P 2 2 .
H1461 H 0.4553 0.4430 0.4923 0.1979 0.743(7) Uiso R . P 2 2 .
H1471 H 0.4000 0.3920 0.4636 0.1743 0.743(7) Uiso R . P 2 2 .
H1481 H 0.5345 0.4310 0.5287 0.2273 0.743(7) Uiso R . P 2 2 .
H1491 H 0.5290 0.4863 0.5497 0.2332 0.743(7) Uiso R . P 2 2 .
H1492 H 0.4846 0.4450 0.5502 0.2332 0.743(7) Uiso R . P 2 2 .
H1493 H 0.4951 0.4793 0.5263 0.2332 0.743(7) Uiso R . P 2 2 .
H1501 H 0.5803 0.4976 0.5110 0.2373 0.743(7) Uiso R . P 2 2 .
H1502 H 0.5691 0.4647 0.4860 0.2373 0.743(7) Uiso R . P 2 2 .
H1503 H 0.5451 0.4902 0.4885 0.2373 0.743(7) Uiso R . P 2 2 .
H531 H 0.4001 0.1924 0.4442 0.1013 1.0000 Uiso R . . . . .
H541 H 0.4623 0.2267 0.4726 0.1144 1.0000 Uiso R . . . . .
H561 H 0.4748 0.1227 0.4685 0.1116 1.0000 Uiso R . . . . .
H571 H 0.4129 0.0880 0.4400 0.1017 1.0000 Uiso R . . . . .
H581 H 0.5167 0.2246 0.5018 0.1526 0.695(10) Uiso R . P 4 1 .
H591 H 0.5413 0.1881 0.5277 0.1930 0.695(10) Uiso R . P 4 1 .
H592 H 0.4917 0.1627 0.5285 0.1930 0.695(10) Uiso R . P 4 1 .
H593 H 0.5161 0.1512 0.5056 0.1930 0.695(10) Uiso R . P 4 1 .
H601 H 0.5799 0.2303 0.4852 0.1681 0.695(10) Uiso R . P 4 1 .
H602 H 0.5538 0.1924 0.4641 0.1681 0.695(10) Uiso R . P 4 1 .
H603 H 0.5552 0.2356 0.4593 0.1681 0.695(10) Uiso R . P 4 1 .
H631 H 0.2527 0.0683 0.3557 0.0991 1.0000 Uiso R . . . . .
H641 H 0.2018 0.0084 0.3299 0.1142 1.0000 Uiso R . . . . .
H661 H 0.2513 -0.0608 0.3615 0.1163 1.0000 Uiso R . . . . .
H671 H 0.3019 -0.0015 0.3880 0.1020 1.0000 Uiso R . . . . .
H681 H 0.1723 -0.0937 0.3381 0.1382 0.334(9) Uiso R . P 5 1 .
H691 H 0.1901 -0.1083 0.2923 0.1389 0.334(9) Uiso R . P 5 1 .
H692 H 0.2293 -0.0913 0.3129 0.1389 0.334(9) Uiso R . P 5 1 .
H693 H 0.2265 -0.0610 0.2901 0.1389 0.334(9) Uiso R . P 5 1 .
H701 H 0.1364 -0.0865 0.2999 0.1568 0.334(9) Uiso R . P 5 1 .
H702 H 0.1423 -0.0531 0.3234 0.1568 0.334(9) Uiso R . P 5 1 .
H703 H 0.1741 -0.0400 0.2975 0.1568 0.334(9) Uiso R . P 5 1 .
H1581 H 0.5298 0.2309 0.4881 0.1441 0.305(10) Uiso R . P 4 2 .
H1591 H 0.5317 0.2122 0.5348 0.1519 0.305(10) Uiso R . P 4 2 .
H1592 H 0.4928 0.1680 0.5271 0.1519 0.305(10) Uiso R . P 4 2 .
H1593 H 0.4873 0.2078 0.5295 0.1519 0.305(10) Uiso R . P 4 2 .
H1601 H 0.5711 0.1990 0.4967 0.1644 0.305(10) Uiso R . P 4 2 .
H1602 H 0.5312 0.1550 0.4900 0.1644 0.305(10) Uiso R . P 4 2 .
H1603 H 0.5524 0.1887 0.4654 0.1644 0.305(10) Uiso R . P 4 2 .
H1681 H 0.1624 -0.0713 0.3244 0.1536 0.666(9) Uiso R . P 5 2 .
H1691 H 0.1603 -0.1367 0.3276 0.1672 0.666(9) Uiso R . P 5 2 .
H1692 H 0.1707 -0.1148 0.3580 0.1672 0.666(9) Uiso R . P 5 2 .
H1693 H 0.2072 -0.1123 0.3386 0.1672 0.666(9) Uiso R . P 5 2 .
H1701 H 0.1817 -0.0926 0.2835 0.1892 0.666(9) Uiso R . P 5 2 .
H1702 H 0.2280 -0.0692 0.2956 0.1892 0.666(9) Uiso R . P 5 2 .
H1703 H 0.2073 -0.0431 0.2847 0.1892 0.666(9) Uiso R . P 5 2 .
H731 H 0.4489 0.2737 0.4233 0.1194 0.334(6) Uiso R . P 3 1 .
H741 H 0.5229 0.3184 0.4282 0.1351 0.334(6) Uiso R . P 3 1 .
H761 H 0.5382 0.3080 0.3424 0.1302 0.334(6) Uiso R . P 3 1 .
H771 H 0.4643 0.2629 0.3371 0.1131 0.334(6) Uiso R . P 3 1 .
H781 H 0.5926 0.3626 0.4068 0.1674 0.334(6) Uiso R . P 3 1 .
H791 H 0.6391 0.3412 0.3948 0.1818 0.334(6) Uiso R . P 3 1 .
H792 H 0.5987 0.3024 0.4080 0.1818 0.334(6) Uiso R . P 3 1 .
H793 H 0.6033 0.3088 0.3744 0.1818 0.334(6) Uiso R . P 3 1 .
H801 H 0.6350 0.3957 0.3658 0.1763 0.334(6) Uiso R . P 3 1 .
H802 H 0.5916 0.3946 0.3630 0.1763 0.334(6) Uiso R . P 3 1 .
H803 H 0.5993 0.3619 0.3460 0.1763 0.334(6) Uiso R . P 3 1 .
H831 H 0.2575 0.1510 0.3701 0.0990 0.334(6) Uiso R . P 3 1 .
H841 H 0.1992 0.1212 0.3380 0.1055 0.334(6) Uiso R . P 3 1 .
H861 H 0.2789 0.1684 0.2697 0.1098 0.334(6) Uiso R . P 3 1 .
H871 H 0.3375 0.1985 0.3015 0.1066 0.334(6) Uiso R . P 3 1 .
H881 H 0.2017 0.1381 0.2623 0.1336 0.334(6) Uiso R . P 3 1 .
H891 H 0.1596 0.0659 0.2574 0.1398 0.334(6) Uiso R . P 3 1 .
H892 H 0.1755 0.0613 0.2879 0.1398 0.334(6) Uiso R . P 3 1 .
H893 H 0.2065 0.0765 0.2615 0.1398 0.334(6) Uiso R . P 3 1 .
H901 H 0.1328 0.1094 0.2796 0.1561 0.334(6) Uiso R . P 3 1 .
H902 H 0.1493 0.1036 0.3096 0.1561 0.334(6) Uiso R . P 3 1 .
H903 H 0.1632 0.1492 0.2981 0.1561 0.334(6) Uiso R . P 3 1 .
H1731 H 0.4427 0.2748 0.4309 0.1247 0.666(6) Uiso R . P 3 2 .
H1741 H 0.5150 0.3220 0.4411 0.1387 0.666(6) Uiso R . P 3 2 .
H1761 H 0.5451 0.3156 0.3577 0.1333 0.666(6) Uiso R . P 3 2 .
H1771 H 0.4731 0.2680 0.3472 0.1266 0.666(6) Uiso R . P 3 2 .
H1781 H 0.5871 0.3752 0.4209 0.1621 0.666(6) Uiso R . P 3 2 .
H1791 H 0.6340 0.3507 0.4253 0.1709 0.666(6) Uiso R . P 3 2 .
H1792 H 0.5903 0.3170 0.4383 0.1709 0.666(6) Uiso R . P 3 2 .
H1793 H 0.6027 0.3112 0.4069 0.1709 0.666(6) Uiso R . P 3 2 .
H1801 H 0.6385 0.3970 0.3854 0.1844 0.666(6) Uiso R . P 3 2 .
H1802 H 0.5972 0.3932 0.3721 0.1844 0.666(6) Uiso R . P 3 2 .
H1803 H 0.6071 0.3564 0.3680 0.1844 0.666(6) Uiso R . P 3 2 .
H1831 H 0.2644 0.1447 0.3674 0.0951 0.666(6) Uiso R . P 3 2 .
H1841 H 0.2096 0.1158 0.3329 0.1102 0.666(6) Uiso R . P 3 2 .
H1861 H 0.2945 0.1759 0.2689 0.1177 0.666(6) Uiso R . P 3 2 .
H1871 H 0.3498 0.2045 0.3031 0.1041 0.666(6) Uiso R . P 3 2 .
H1881 H 0.2204 0.1200 0.2572 0.1447 0.666(6) Uiso R . P 3 2 .
H1891 H 0.1523 0.0693 0.2700 0.1629 0.666(6) Uiso R . P 3 2 .
H1892 H 0.1641 0.0858 0.3018 0.1629 0.666(6) Uiso R . P 3 2 .
H1893 H 0.1844 0.0612 0.2875 0.1629 0.666(6) Uiso R . P 3 2 .
H1901 H 0.1702 0.1417 0.2555 0.1589 0.666(6) Uiso R . P 3 2 .
H1902 H 0.1815 0.1564 0.2877 0.1589 0.666(6) Uiso R . P 3 2 .
H1903 H 0.2145 0.1806 0.2632 0.1589 0.666(6) Uiso R . P 3 2 .
H201 H 0.0515 -0.0322 0.3813 0.1399 0.440(6) Uiso R . P 1 1 .
H202 H 0.0790 -0.0269 0.4087 0.1399 0.440(6) Uiso R . P 1 1 .
H203 H 0.1003 -0.0141 0.3781 0.1399 0.440(6) Uiso R . P 1 1 .
H1201 H 0.0389 -0.0363 0.4088 0.1993 0.560(6) Uiso R . P 1 2 .
H1202 H 0.0673 -0.0210 0.4366 0.1993 0.560(6) Uiso R . P 1 2 .
H1203 H 0.0858 -0.0269 0.4075 0.1993 0.560(6) Uiso R . P 1 2 .
H2021 H 0.4824 0.4232 0.3315 0.0871 1.0000 Uiso R . . . . .
H2022 H 0.4407 0.3875 0.3174 0.0871 1.0000 Uiso R . . . . .
H2031 H 0.5085 0.3790 0.3366 0.1043 1.0000 Uiso R . . . . .
H2032 H 0.4649 0.3395 0.3285 0.1043 1.0000 Uiso R . . . . .
H2041 H 0.5137 0.4049 0.2891 0.1120 1.0000 Uiso R . . . . .
H2042 H 0.4719 0.3630 0.2813 0.1120 1.0000 Uiso R . . . . .
H2051 H 0.5297 0.3596 0.2640 0.1349 1.0000 Uiso R . . . . .
H2052 H 0.5481 0.3666 0.2954 0.1349 1.0000 Uiso R . . . . .
H2053 H 0.5063 0.3248 0.2876 0.1349 1.0000 Uiso R . . . . .
H2061 H 0.3913 0.3329 0.3820 0.0898 1.0000 Uiso R . . . . .
H2062 H 0.4116 0.3201 0.3569 0.0898 1.0000 Uiso R . . . . .
H2071 H 0.3510 0.3453 0.3498 0.0951 1.0000 Uiso R . . . . .
H2072 H 0.3749 0.3401 0.3235 0.0951 1.0000 Uiso R . . . . .
H2081 H 0.3236 0.2737 0.3608 0.0975 1.0000 Uiso R . . . . .
H2082 H 0.3457 0.2691 0.3331 0.0975 1.0000 Uiso R . . . . .
H2091 H 0.2747 0.2420 0.3245 0.1142 1.0000 Uiso R . . . . .
H2092 H 0.2790 0.2859 0.3322 0.1142 1.0000 Uiso R . . . . .
H2093 H 0.3011 0.2812 0.3044 0.1142 1.0000 Uiso R . . . . .
H2101 H 0.4496 0.4447 0.3638 0.0905 1.0000 Uiso R . . . . .
H2102 H 0.4052 0.4128 0.3507 0.0905 1.0000 Uiso R . . . . .
H2111 H 0.4242 0.4208 0.4098 0.1015 1.0000 Uiso R . . . . .
H2112 H 0.3801 0.3876 0.3970 0.1015 1.0000 Uiso R . . . . .
H2121 H 0.4140 0.4752 0.3914 0.1197 1.0000 Uiso R . . . . .
H2122 H 0.3685 0.4409 0.3815 0.1197 1.0000 Uiso R . . . . .
H2131 H 0.3641 0.4718 0.4240 0.1431 1.0000 Uiso R . . . . .
H2132 H 0.3936 0.4580 0.4394 0.1431 1.0000 Uiso R . . . . .
H2133 H 0.3481 0.4237 0.4294 0.1431 1.0000 Uiso R . . . . .
H2141 H 0.4541 0.3796 0.4037 0.0975 1.0000 Uiso R . . . . .
H2142 H 0.4792 0.3679 0.3817 0.0975 1.0000 Uiso R . . . . .
H2151 H 0.4989 0.4508 0.3951 0.1122 1.0000 Uiso R . . . . .
H2152 H 0.5231 0.4401 0.3717 0.1122 1.0000 Uiso R . . . . .
H2161 H 0.5227 0.4226 0.4304 0.1535 1.0000 Uiso R . . . . .
H2162 H 0.5474 0.4127 0.4068 0.1535 1.0000 Uiso R . . . . .
H2171 H 0.5946 0.4760 0.4309 0.1951 1.0000 Uiso R . . . . .
H2172 H 0.5668 0.4958 0.4218 0.1951 1.0000 Uiso R . . . . .
H2173 H 0.5915 0.4859 0.3983 0.1951 1.0000 Uiso R . . . . .
H2221 H 0.2453 0.3226 0.5246 0.1070 1.0000 Uiso R . . . . .
H2222 H 0.1997 0.2906 0.5134 0.1070 1.0000 Uiso R . . . . .
H2231 H 0.2676 0.3279 0.4746 0.1160 1.0000 Uiso R . . . . .
H2232 H 0.2194 0.3061 0.4669 0.1160 1.0000 Uiso R . . . . .
H2241 H 0.2650 0.3842 0.4953 0.1103 1.0000 Uiso R . . . . .
H2242 H 0.2163 0.3621 0.4891 0.1103 1.0000 Uiso R . . . . .
H2251 H 0.2529 0.4139 0.4539 0.1444 1.0000 Uiso R . . . . .
H2252 H 0.2783 0.3914 0.4452 0.1444 1.0000 Uiso R . . . . .
H2253 H 0.2296 0.3693 0.4391 0.1444 1.0000 Uiso R . . . . .
H2261 H 0.2911 0.2589 0.5156 0.1130 1.0000 Uiso R . . . . .
H2262 H 0.2950 0.2914 0.4919 0.1130 1.0000 Uiso R . . . . .
H2271 H 0.3013 0.3111 0.5508 0.1291 1.0000 Uiso R . . . . .
H2272 H 0.3137 0.3432 0.5252 0.1291 1.0000 Uiso R . . . . .
H2281 H 0.3577 0.3024 0.5416 0.1531 1.0000 Uiso R . . . . .
H2282 H 0.3688 0.3306 0.5138 0.1531 1.0000 Uiso R . . . . .
H2291 H 0.4147 0.3685 0.5507 0.1871 1.0000 Uiso R . . . . .
H2292 H 0.3763 0.3610 0.5701 0.1871 1.0000 Uiso R . . . . .
H2293 H 0.3875 0.3892 0.5423 0.1871 1.0000 Uiso R . . . . .
H2301 H 0.2329 0.2668 0.5574 0.1047 1.0000 Uiso R . . . . .
H2302 H 0.1913 0.2317 0.5428 0.1047 1.0000 Uiso R . . . . .
H2311 H 0.2621 0.2252 0.5580 0.1064 1.0000 Uiso R . . . . .
H2312 H 0.2288 0.1933 0.5359 0.1064 1.0000 Uiso R . . . . .
H2321 H 0.2077 0.2026 0.5926 0.1155 1.0000 Uiso R . . . . .
H2322 H 0.1766 0.1685 0.5706 0.1155 1.0000 Uiso R . . . . .
H2331 H 0.2000 0.1373 0.6039 0.1306 1.0000 Uiso R . . . . .
H2332 H 0.2470 0.1685 0.5950 0.1306 1.0000 Uiso R . . . . .
H2333 H 0.2160 0.1345 0.5730 0.1306 1.0000 Uiso R . . . . .
H2341 H 0.2265 0.2122 0.4903 0.1234 1.0000 Uiso R . . . . .
H2342 H 0.2253 0.2469 0.4710 0.1234 1.0000 Uiso R . . . . .
H2351 H 0.1599 0.1871 0.5053 0.1408 1.0000 Uiso R . . . . .
H2352 H 0.1590 0.2273 0.4943 0.1408 1.0000 Uiso R . . . . .
H2361 H 0.1626 0.1701 0.4565 0.1896 1.0000 Uiso R . . . . .
H2362 H 0.1547 0.2070 0.4479 0.1896 1.0000 Uiso R . . . . .
H2371 H 0.0915 0.1428 0.4461 0.2345 1.0000 Uiso R . . . . .
H2372 H 0.0966 0.1347 0.4787 0.2345 1.0000 Uiso R . . . . .
H2373 H 0.0886 0.1716 0.4701 0.2345 1.0000 Uiso R . . . . .
H111 H 0.2766 0.1380 0.4380 0.0941 0.440(6) Uiso R . P 1 1 .
H211 H 0.3214 0.1905 0.4600 0.0914 0.440(6) Uiso R . P 1 1 .
H1111 H 0.2766 0.1423 0.4369 0.1190 0.560(6) Uiso R . P 1 2 .
H1211 H 0.3241 0.1865 0.4599 0.1154 0.560(6) Uiso R . P 1 2 .
H311 H 0.3241 0.2531 0.4350 0.1055 0.257(7) Uiso R . P 2 1 .
H411 H 0.3847 0.2943 0.4434 0.1069 0.257(7) Uiso R . P 2 1 .
H1311 H 0.3342 0.2575 0.4248 0.1038 0.743(7) Uiso R . P 2 2 .
H1411 H 0.3916 0.2963 0.4388 0.1263 0.743(7) Uiso R . P 2 2 .
H511 H 0.3464 0.1297 0.4228 0.0924 1.0000 Uiso R . . . . .
H611 H 0.3060 0.0977 0.3917 0.0929 1.0000 Uiso R . . . . .
H711 H 0.3885 0.2302 0.3942 0.1043 0.333(6) Uiso R . P 3 1 .
H811 H 0.3317 0.1904 0.3784 0.0932 0.333(6) Uiso R . P 3 1 .
H1711 H 0.3893 0.2262 0.3987 0.1002 0.667(6) Uiso R . P 3 2 .
H1811 H 0.3380 0.1830 0.3785 0.0903 0.667(6) Uiso R . P 3 2 .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.3401(5)
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
O1 . C1 . 1.212(6) yes
C1 . N11 . 1.349(5) yes
C1 . N21 . 1.360(5) yes
N11 . C12 . 1.420(4) yes
N11 . H111 . 0.950 no
C12 . C13 . 1.381(5) yes
C12 . C17 . 1.394(5) yes
C13 . C14 . 1.389(5) yes
C13 . H131 . 0.950 no
C14 . C15 . 1.380(5) yes
C14 . H141 . 0.950 no
C15 . C16 . 1.386(5) yes
C15 . C18 . 1.539(4) yes
C16 . C17 . 1.383(5) yes
C16 . H161 . 0.950 no
C17 . H171 . 0.950 no
C18 . C19 . 1.508(6) yes
C18 . C20 . 1.502(6) yes
C18 . H181 . 0.950 no
C19 . H191 . 0.950 no
C19 . H192 . 0.950 no
C19 . H193 . 0.950 no
N21 . C22 . 1.415(4) yes
N21 . H211 . 0.950 no
C22 . C23 . 1.381(5) yes
C22 . C27 . 1.390(5) yes
C23 . C24 . 1.385(5) yes
C23 . H231 . 0.950 no
C24 . C25 . 1.380(5) yes
C24 . H241 . 0.950 no
C25 . C26 . 1.382(5) yes
C25 . C28 . 1.534(4) yes
C26 . C27 . 1.381(5) yes
C26 . H261 . 0.950 no
C27 . H271 . 0.950 no
C28 . C29 . 1.504(6) yes
C28 . C30 . 1.506(6) yes
C28 . H281 . 0.950 no
C29 . H291 . 0.950 no
C29 . H292 . 0.950 no
C29 . H293 . 0.950 no
C30 . H301 . 0.950 no
C30 . H302 . 0.950 no
C30 . H303 . 0.950 no
O101 . C101 . 1.212(5) yes
C101 . N111 . 1.345(5) yes
C101 . N121 . 1.359(5) yes
N111 . C112 . 1.422(4) yes
N111 . H1111 . 0.950 no
C112 . C113 . 1.376(5) yes
C112 . C117 . 1.392(5) yes
C113 . C114 . 1.382(5) yes
C113 . H1131 . 0.950 no
C114 . C115 . 1.382(5) yes
C114 . H1141 . 0.950 no
C115 . C116 . 1.375(5) yes
C115 . C118 . 1.531(4) yes
C116 . C117 . 1.378(5) yes
C116 . H1161 . 0.950 no
C117 . H1171 . 0.950 no
C118 . C119 . 1.502(6) yes
C118 . C120 . 1.480(6) yes
C118 . H1181 . 0.950 no
C119 . H1191 . 0.950 no
C119 . H1192 . 0.950 no
C119 . H1193 . 0.950 no
N121 . C122 . 1.414(4) yes
N121 . H1211 . 0.950 no
C122 . C123 . 1.375(5) yes
C122 . C127 . 1.393(5) yes
C123 . C124 . 1.384(5) yes
C123 . H1231 . 0.950 no
C124 . C125 . 1.385(5) yes
C124 . H1241 . 0.950 no
C125 . C126 . 1.373(5) yes
C125 . C128 . 1.528(4) yes
C126 . C127 . 1.380(5) yes
C126 . H1261 . 0.950 no
C127 . H1271 . 0.950 no
C128 . C129 . 1.503(6) yes
C128 . C130 . 1.506(6) yes
C128 . H1281 . 0.950 no
C129 . H1291 . 0.950 no
C129 . H1292 . 0.950 no
C129 . H1293 . 0.950 no
C130 . H1301 . 0.950 no
C130 . H1302 . 0.950 no
C130 . H1303 . 0.950 no
O2 . C2 . 1.219(6) yes
C2 . N31 . 1.348(6) yes
C2 . N41 . 1.355(6) yes
N31 . C32 . 1.411(4) yes
N31 . H311 . 0.950 no
C32 . C33 . 1.379(5) yes
C32 . C37 . 1.394(5) yes
C33 . C34 . 1.384(5) yes
C33 . H331 . 0.950 no
C34 . C35 . 1.384(5) yes
C34 . H341 . 0.950 no
C35 . C36 . 1.380(5) yes
C35 . C38 . 1.535(4) yes
C36 . C37 . 1.381(5) yes
C36 . H361 . 0.950 no
C37 . H371 . 0.950 no
C38 . C39 . 1.504(6) yes
C38 . C40 . 1.497(6) yes
C38 . H381 . 0.950 no
C39 . H391 . 0.950 no
C39 . H392 . 0.950 no
C39 . H393 . 0.950 no
C40 . H401 . 0.950 no
C40 . H402 . 0.950 no
C40 . H403 . 0.950 no
N41 . C42 . 1.413(4) yes
N41 . H411 . 0.950 no
C42 . C43 . 1.379(5) yes
C42 . C47 . 1.384(5) yes
C43 . C44 . 1.384(5) yes
C43 . H431 . 0.950 no
C44 . C45 . 1.376(5) yes
C44 . H441 . 0.950 no
C45 . C46 . 1.377(5) yes
C45 . C48 . 1.533(4) yes
C46 . C47 . 1.382(5) yes
C46 . H461 . 0.950 no
C47 . H471 . 0.950 no
C48 . C49 . 1.502(6) yes
C48 . C50 . 1.501(6) yes
C48 . H481 . 0.950 no
C49 . H491 . 0.950 no
C49 . H492 . 0.950 no
C49 . H493 . 0.950 no
C50 . H501 . 0.950 no
C50 . H502 . 0.950 no
C50 . H503 . 0.950 no
O102 . C102 . 1.227(4) yes
C102 . N131 . 1.344(4) yes
C102 . N141 . 1.345(4) yes
N131 . C132 . 1.402(4) yes
N131 . H1311 . 0.950 no
C132 . C133 . 1.367(4) yes
C132 . C137 . 1.390(4) yes
C133 . C134 . 1.382(4) yes
C133 . H1331 . 0.950 no
C134 . C135 . 1.369(4) yes
C134 . H1341 . 0.950 no
C135 . C136 . 1.381(4) yes
C135 . C138 . 1.528(4) yes
C136 . C137 . 1.373(4) yes
C136 . H1361 . 0.950 no
C137 . H1371 . 0.950 no
C138 . C139 . 1.498(6) yes
C138 . C140 . 1.499(5) yes
C138 . H1381 . 0.950 no
C139 . H1391 . 0.950 no
C139 . H1392 . 0.950 no
C139 . H1393 . 0.950 no
C140 . H1401 . 0.950 no
C140 . H1402 . 0.950 no
C140 . H1403 . 0.950 no
N141 . C142 . 1.407(4) yes
N141 . H1411 . 0.950 no
C142 . C143 . 1.371(5) yes
C142 . C147 . 1.387(4) yes
C143 . C144 . 1.378(4) yes
C143 . H1431 . 0.950 no
C144 . C145 . 1.378(5) yes
C144 . H1441 . 0.950 no
C145 . C146 . 1.371(5) yes
C145 . C148 . 1.532(4) yes
C146 . C147 . 1.374(4) yes
C146 . H1461 . 0.950 no
C147 . H1471 . 0.950 no
C148 . C149 . 1.503(6) yes
C148 . C150 . 1.498(6) yes
C148 . H1481 . 0.950 no
C149 . H1491 . 0.950 no
C149 . H1492 . 0.950 no
C149 . H1493 . 0.950 no
C150 . H1501 . 0.950 no
C150 . H1502 . 0.950 no
C150 . H1503 . 0.950 no
O3 . C3 . 1.228(4) yes
C3 . N51 . 1.323(5) yes
C3 . N61 . 1.341(5) yes
N51 . C52 . 1.409(3) yes
N51 . H511 . 0.950 no
C52 . C53 . 1.374(3) yes
C52 . C57 . 1.394(3) yes
C53 . C54 . 1.385(3) yes
C53 . H531 . 0.950 no
C54 . C55 . 1.378(3) yes
C54 . H541 . 0.950 no
C55 . C56 . 1.381(3) yes
C55 . C58 . 1.533(4) yes
C55 . C56 . 1.381(3) yes
C55 . C158 . 1.530(4) yes
C56 . C57 . 1.380(3) yes
C56 . H561 . 0.950 no
C57 . H571 . 0.950 no
C58 . C59 . 1.499(6) yes
C58 . C60 . 1.489(6) yes
C58 . H581 . 0.950 no
C59 . H591 . 0.950 no
C59 . H592 . 0.950 no
C59 . H593 . 0.950 no
C60 . H601 . 0.950 no
C60 . H602 . 0.950 no
C60 . H603 . 0.950 no
N61 . C62 . 1.413(3) yes
N61 . H611 . 0.950 no
C62 . C63 . 1.378(3) yes
C62 . C67 . 1.387(3) yes
C63 . C64 . 1.385(3) yes
C63 . H631 . 0.950 no
C64 . C65 . 1.378(3) yes
C64 . H641 . 0.950 no
C65 . C66 . 1.377(3) yes
C65 . C68 . 1.526(4) yes
C65 . C66 . 1.377(3) yes
C65 . C168 . 1.538(4) yes
C66 . C67 . 1.385(3) yes
C66 . H661 . 0.950 no
C67 . H671 . 0.950 no
C68 . C69 . 1.502(6) yes
C68 . C70 . 1.506(6) yes
C68 . H681 . 0.950 no
C69 . H691 . 0.950 no
C69 . H692 . 0.950 no
C69 . H693 . 0.950 no
C70 . H701 . 0.950 no
C70 . H702 . 0.950 no
C70 . H703 . 0.950 no
C158 . C159 . 1.494(6) yes
C158 . C160 . 1.499(6) yes
C158 . H1581 . 0.950 no
C159 . H1591 . 0.950 no
C159 . H1592 . 0.950 no
C159 . H1593 . 0.950 no
C160 . H1601 . 0.950 no
C160 . H1602 . 0.950 no
C160 . H1603 . 0.950 no
C168 . C169 . 1.514(6) yes
C168 . C170 . 1.486(6) yes
C168 . H1681 . 0.950 no
C169 . H1691 . 0.950 no
C169 . H1692 . 0.950 no
C169 . H1693 . 0.950 no
C170 . H1701 . 0.950 no
C170 . H1702 . 0.950 no
C170 . H1703 . 0.950 no
O4 . C4 . 1.215(6) yes
C4 . N71 . 1.360(6) yes
C4 . N81 . 1.351(6) yes
N71 . C72 . 1.416(4) yes
N71 . H711 . 0.950 no
C72 . C73 . 1.386(5) yes
C72 . C77 . 1.387(5) yes
C73 . C74 . 1.385(5) yes
C73 . H731 . 0.950 no
C74 . C75 . 1.383(5) yes
C74 . H741 . 0.950 no
C75 . C76 . 1.381(5) yes
C75 . C78 . 1.530(4) yes
C76 . C77 . 1.385(5) yes
C76 . H761 . 0.950 no
C77 . H771 . 0.950 no
C78 . C79 . 1.490(6) yes
C78 . C80 . 1.503(6) yes
C78 . H781 . 0.950 no
C79 . H791 . 0.950 no
C79 . H792 . 0.950 no
C79 . H793 . 0.950 no
C80 . H801 . 0.950 no
C80 . H802 . 0.950 no
C80 . H803 . 0.950 no
N81 . C82 . 1.417(4) yes
N81 . H811 . 0.950 no
C82 . C83 . 1.379(5) yes
C82 . C87 . 1.392(5) yes
C83 . C84 . 1.386(5) yes
C83 . H831 . 0.950 no
C84 . C85 . 1.384(5) yes
C84 . H841 . 0.950 no
C85 . C86 . 1.377(5) yes
C85 . C88 . 1.535(4) yes
C86 . C87 . 1.385(5) yes
C86 . H861 . 0.950 no
C87 . H871 . 0.950 no
C88 . C89 . 1.497(6) yes
C88 . C90 . 1.497(6) yes
C88 . H881 . 0.950 no
C89 . H891 . 0.950 no
C89 . H892 . 0.950 no
C89 . H893 . 0.950 no
C90 . H901 . 0.950 no
C90 . H902 . 0.950 no
C90 . H903 . 0.950 no
O104 . C104 . 1.216(4) yes
C104 . N171 . 1.353(4) yes
C104 . N181 . 1.343(4) yes
N171 . C172 . 1.412(4) yes
N171 . H1711 . 0.950 no
C172 . C173 . 1.374(4) yes
C172 . C177 . 1.393(4) yes
C173 . C174 . 1.389(4) yes
C173 . H1731 . 0.950 no
C174 . C175 . 1.373(4) yes
C174 . H1741 . 0.950 no
C175 . C176 . 1.384(5) yes
C175 . C178 . 1.532(4) yes
C176 . C177 . 1.382(4) yes
C176 . H1761 . 0.950 no
C177 . H1771 . 0.950 no
C178 . C179 . 1.482(6) yes
C178 . C180 . 1.493(6) yes
C178 . H1781 . 0.950 no
C179 . H1791 . 0.950 no
C179 . H1792 . 0.950 no
C179 . H1793 . 0.950 no
C180 . H1801 . 0.950 no
C180 . H1802 . 0.950 no
C180 . H1803 . 0.950 no
N181 . C182 . 1.409(4) yes
N181 . H1811 . 0.950 no
C182 . C183 . 1.376(4) yes
C182 . C187 . 1.390(4) yes
C183 . C184 . 1.378(4) yes
C183 . H1831 . 0.950 no
C184 . C185 . 1.378(4) yes
C184 . H1841 . 0.950 no
C185 . C186 . 1.379(4) yes
C185 . C188 . 1.527(4) yes
C186 . C187 . 1.374(4) yes
C186 . H1861 . 0.950 no
C187 . H1871 . 0.950 no
C188 . C189 . 1.503(6) yes
C188 . C190 . 1.504(5) yes
C188 . H1881 . 0.950 no
C189 . H1891 . 0.950 no
C189 . H1892 . 0.950 no
C189 . H1893 . 0.950 no
C190 . H1901 . 0.950 no
C190 . H1902 . 0.950 no
C190 . H1903 . 0.950 no
C20 . H201 . 0.950 no
C20 . H202 . 0.950 no
C20 . H203 . 0.950 no
C120 . H1201 . 0.950 no
C120 . H1202 . 0.950 no
C120 . H1203 . 0.950 no
N201 . C202 . 1.530(5) yes
N201 . C206 . 1.514(5) yes
N201 . C210 . 1.526(5) yes
N201 . C214 . 1.515(5) yes
C202 . C203 . 1.498(6) yes
C202 . H2021 . 0.950 no
C202 . H2022 . 0.950 no
C203 . C204 . 1.516(6) yes
C203 . H2031 . 0.950 no
C203 . H2032 . 0.950 no
C204 . C205 . 1.498(7) yes
C204 . H2041 . 0.950 no
C204 . H2042 . 0.950 no
C205 . H2051 . 0.950 no
C205 . H2052 . 0.950 no
C205 . H2053 . 0.950 no
C206 . C207 . 1.522(5) yes
C206 . H2061 . 0.950 no
C206 . H2062 . 0.950 no
C207 . C208 . 1.502(6) yes
C207 . H2071 . 0.950 no
C207 . H2072 . 0.950 no
C208 . C209 . 1.482(6) yes
C208 . H2081 . 0.950 no
C208 . H2082 . 0.950 no
C209 . H2091 . 0.950 no
C209 . H2092 . 0.950 no
C209 . H2093 . 0.950 no
C210 . C211 . 1.504(6) yes
C210 . H2101 . 0.950 no
C210 . H2102 . 0.950 no
C211 . C212 . 1.511(6) yes
C211 . H2111 . 0.950 no
C211 . H2112 . 0.950 no
C212 . C213 . 1.494(7) yes
C212 . H2121 . 0.950 no
C212 . H2122 . 0.950 no
C213 . H2131 . 0.950 no
C213 . H2132 . 0.950 no
C213 . H2133 . 0.950 no
C214 . C215 . 1.508(6) yes
C214 . H2141 . 0.950 no
C214 . H2142 . 0.950 no
C215 . C216 . 1.484(7) yes
C215 . H2151 . 0.950 no
C215 . H2152 . 0.950 no
C216 . C217 . 1.530(8) yes
C216 . H2161 . 0.950 no
C216 . H2162 . 0.950 no
C217 . H2171 . 0.950 no
C217 . H2172 . 0.950 no
C217 . H2173 . 0.950 no
N221 . C222 . 1.526(5) yes
N221 . C226 . 1.510(6) yes
N221 . C230 . 1.520(5) yes
N221 . C234 . 1.531(6) yes
C222 . C223 . 1.515(6) yes
C222 . H2221 . 0.950 no
C222 . H2222 . 0.950 no
C223 . C224 . 1.501(6) yes
C223 . H2231 . 0.950 no
C223 . H2232 . 0.950 no
C224 . C225 . 1.516(7) yes
C224 . H2241 . 0.950 no
C224 . H2242 . 0.950 no
C225 . H2251 . 0.950 no
C225 . H2252 . 0.950 no
C225 . H2253 . 0.950 no
C226 . C227 . 1.506(7) yes
C226 . H2261 . 0.950 no
C226 . H2262 . 0.950 no
C227 . C228 . 1.483(7) yes
C227 . H2271 . 0.950 no
C227 . H2272 . 0.950 no
C228 . C229 . 1.480(9) yes
C228 . H2281 . 0.950 no
C228 . H2282 . 0.950 no
C229 . H2291 . 0.950 no
C229 . H2292 . 0.950 no
C229 . H2293 . 0.950 no
C230 . C231 . 1.512(6) yes
C230 . H2301 . 0.950 no
C230 . H2302 . 0.950 no
C231 . C232 . 1.506(6) yes
C231 . H2311 . 0.950 no
C231 . H2312 . 0.950 no
C232 . C233 . 1.495(7) yes
C232 . H2321 . 0.950 no
C232 . H2322 . 0.950 no
C233 . H2331 . 0.950 no
C233 . H2332 . 0.950 no
C233 . H2333 . 0.950 no
C234 . C235 . 1.505(8) yes
C234 . H2341 . 0.950 no
C234 . H2342 . 0.950 no
C235 . C236 . 1.473(8) yes
C235 . H2351 . 0.950 no
C235 . H2352 . 0.950 no
C236 . C237 . 1.502(11) yes
C236 . H2361 . 0.950 no
C236 . H2362 . 0.950 no
C237 . H2371 . 0.950 no
C237 . H2372 . 0.950 no
C237 . H2373 . 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
O1 . C1 . N11 . 123.49(6) yes
O1 . C1 . N21 . 123.48(6) yes
N11 . C1 . N21 . 112.85(6) yes
C1 . N11 . C12 . 130.09(6) yes
C1 . N11 . H111 . 114.6 no
C12 . N11 . H111 . 115.4 no
N11 . C12 . C13 . 120.48(5) yes
N11 . C12 . C17 . 120.57(5) yes
C13 . C12 . C17 . 118.94(5) yes
C12 . C13 . C14 . 120.17(6) yes
C12 . C13 . H131 . 119.8 no
C14 . C13 . H131 . 120.1 no
C13 . C14 . C15 . 121.48(6) yes
C13 . C14 . H141 . 120.4 no
C15 . C14 . H141 . 118.1 no
C14 . C15 . C16 . 117.96(5) yes
C14 . C15 . C18 . 121.00(5) yes
C16 . C15 . C18 . 121.04(5) yes
C15 . C16 . C17 . 121.39(6) yes
C15 . C16 . H161 . 119.4 no
C17 . C16 . H161 . 119.2 no
C12 . C17 . C16 . 120.07(6) yes
C12 . C17 . H171 . 118.7 no
C16 . C17 . H171 . 121.3 no
C15 . C18 . C19 . 112.12(7) yes
C15 . C18 . C20 . 112.12(7) yes
C19 . C18 . C20 . 109.60(7) yes
C15 . C18 . H181 . 109.9 no
C19 . C18 . H181 . 106.7 no
C20 . C18 . H181 . 106.0 no
C18 . C19 . H191 . 111.5 no
C18 . C19 . H192 . 111.1 no
H191 . C19 . H192 . 109.5 no
C18 . C19 . H193 . 105.6 no
H191 . C19 . H193 . 109.5 no
H192 . C19 . H193 . 109.5 no
C1 . N21 . C22 . 130.01(6) yes
C1 . N21 . H211 . 114.5 no
C22 . N21 . H211 . 115.4 no
N21 . C22 . C23 . 120.53(5) yes
N21 . C22 . C27 . 120.52(5) yes
C23 . C22 . C27 . 118.93(5) yes
C22 . C23 . C24 . 120.12(6) yes
C22 . C23 . H231 . 119.7 no
C24 . C23 . H231 . 120.2 no
C23 . C24 . C25 . 121.44(6) yes
C23 . C24 . H241 . 120.3 no
C25 . C24 . H241 . 118.2 no
C24 . C25 . C26 . 117.97(5) yes
C24 . C25 . C28 . 121.00(5) yes
C26 . C25 . C28 . 121.03(5) yes
C25 . C26 . C27 . 121.42(6) yes
C25 . C26 . H261 . 119.3 no
C27 . C26 . H261 . 119.3 no
C22 . C27 . C26 . 120.10(6) yes
C22 . C27 . H271 . 118.7 no
C26 . C27 . H271 . 121.2 no
C25 . C28 . C29 . 112.11(7) yes
C25 . C28 . C30 . 112.13(7) yes
C29 . C28 . C30 . 109.61(7) yes
C25 . C28 . H281 . 110.0 no
C29 . C28 . H281 . 105.3 no
C30 . C28 . H281 . 107.4 no
C28 . C29 . H291 . 111.7 no
C28 . C29 . H292 . 112.4 no
H291 . C29 . H292 . 109.5 no
C28 . C29 . H293 . 104.2 no
H291 . C29 . H293 . 109.5 no
H292 . C29 . H293 . 109.5 no
C28 . C30 . H301 . 111.7 no
C28 . C30 . H302 . 110.3 no
H301 . C30 . H302 . 109.5 no
C28 . C30 . H303 . 106.4 no
H301 . C30 . H303 . 109.5 no
H302 . C30 . H303 . 109.5 no
O101 . C101 . N111 . 123.52(5) yes
O101 . C101 . N121 . 123.51(5) yes
N111 . C101 . N121 . 112.97(5) yes
C101 . N111 . C112 . 130.00(6) yes
C101 . N111 . H1111 . 114.5 no
C112 . N111 . H1111 . 115.5 no
N111 . C112 . C113 . 120.52(5) yes
N111 . C112 . C117 . 120.54(5) yes
C113 . C112 . C117 . 118.93(5) yes
C112 . C113 . C114 . 120.11(6) yes
C112 . C113 . H1131 . 119.6 no
C114 . C113 . H1131 . 120.3 no
C113 . C114 . C115 . 121.44(6) yes
C113 . C114 . H1141 . 120.2 no
C115 . C114 . H1141 . 118.3 no
C114 . C115 . C116 . 117.97(5) yes
C114 . C115 . C118 . 121.01(5) yes
C116 . C115 . C118 . 120.99(5) yes
C115 . C116 . C117 . 121.44(6) yes
C115 . C116 . H1161 . 119.2 no
C117 . C116 . H1161 . 119.4 no
C112 . C117 . C116 . 120.10(6) yes
C112 . C117 . H1171 . 118.8 no
C116 . C117 . H1171 . 121.1 no
C115 . C118 . C119 . 112.15(7) yes
C115 . C118 . C120 . 112.10(7) yes
C119 . C118 . C120 . 109.62(7) yes
C115 . C118 . H1181 . 109.8 no
C119 . C118 . H1181 . 106.6 no
C120 . C118 . H1181 . 106.3 no
C118 . C119 . H1191 . 111.9 no
C118 . C119 . H1192 . 105.5 no
H1191 . C119 . H1192 . 109.5 no
C118 . C119 . H1193 . 110.9 no
H1191 . C119 . H1193 . 109.5 no
H1192 . C119 . H1193 . 109.5 no
C101 . N121 . C122 . 129.91(6) yes
C101 . N121 . H1211 . 113.8 no
C122 . N121 . H1211 . 116.3 no
N121 . C122 . C123 . 120.58(5) yes
N121 . C122 . C127 . 120.48(5) yes
C123 . C122 . C127 . 118.94(5) yes
C122 . C123 . C124 . 120.08(6) yes
C122 . C123 . H1231 . 118.8 no
C124 . C123 . H1231 . 121.1 no
C123 . C124 . C125 . 121.41(6) yes
C123 . C124 . H1241 . 119.4 no
C125 . C124 . H1241 . 119.2 no
C124 . C125 . C126 . 117.98(5) yes
C124 . C125 . C128 . 121.04(5) yes
C126 . C125 . C128 . 120.99(5) yes
C125 . C126 . C127 . 121.46(6) yes
C125 . C126 . H1261 . 118.3 no
C127 . C126 . H1261 . 120.2 no
C122 . C127 . C126 . 120.13(6) yes
C122 . C127 . H1271 . 119.6 no
C126 . C127 . H1271 . 120.3 no
C125 . C128 . C129 . 112.12(7) yes
C125 . C128 . C130 . 112.09(7) yes
C129 . C128 . C130 . 109.60(7) yes
C125 . C128 . H1281 . 110.2 no
C129 . C128 . H1281 . 105.8 no
C130 . C128 . H1281 . 106.7 no
C128 . C129 . H1291 . 111.9 no
C128 . C129 . H1292 . 104.7 no
H1291 . C129 . H1292 . 109.5 no
C128 . C129 . H1293 . 111.6 no
H1291 . C129 . H1293 . 109.5 no
H1292 . C129 . H1293 . 109.5 no
C128 . C130 . H1301 . 111.6 no
C128 . C130 . H1302 . 105.6 no
H1301 . C130 . H1302 . 109.5 no
C128 . C130 . H1303 . 111.1 no
H1301 . C130 . H1303 . 109.5 no
H1302 . C130 . H1303 . 109.5 no
O2 . C2 . N31 . 123.52(6) yes
O2 . C2 . N41 . 123.51(6) yes
N31 . C2 . N41 . 112.74(6) yes
C2 . N31 . C32 . 130.18(6) yes
C2 . N31 . H311 . 114.0 no
C32 . N31 . H311 . 113.4 no
N31 . C32 . C33 . 120.45(5) yes
N31 . C32 . C37 . 120.57(5) yes
C33 . C32 . C37 . 118.94(5) yes
C32 . C33 . C34 . 120.16(6) yes
C32 . C33 . H331 . 121.4 no
C34 . C33 . H331 . 118.1 no
C33 . C34 . C35 . 121.46(6) yes
C33 . C34 . H341 . 122.4 no
C35 . C34 . H341 . 116.0 no
C34 . C35 . C36 . 117.96(5) yes
C34 . C35 . C38 . 121.01(5) yes
C36 . C35 . C38 . 121.02(5) yes
C35 . C36 . C37 . 121.40(6) yes
C35 . C36 . H361 . 121.0 no
C37 . C36 . H361 . 117.3 no
C32 . C37 . C36 . 120.07(6) yes
C32 . C37 . H371 . 116.6 no
C36 . C37 . H371 . 123.2 no
C35 . C38 . C39 . 112.14(7) yes
C35 . C38 . C40 . 112.12(7) yes
C39 . C38 . C40 . 109.62(7) yes
C35 . C38 . H381 . 108.0 no
C39 . C38 . H381 . 113.6 no
C40 . C38 . H381 . 100.9 no
C38 . C39 . H391 . 111.3 no
C38 . C39 . H392 . 104.3 no
H391 . C39 . H392 . 109.5 no
C38 . C39 . H393 . 112.7 no
H391 . C39 . H393 . 109.5 no
H392 . C39 . H393 . 109.5 no
C38 . C40 . H401 . 110.0 no
C38 . C40 . H402 . 118.2 no
H401 . C40 . H402 . 109.5 no
C38 . C40 . H403 . 99.6 no
H401 . C40 . H403 . 109.5 no
H402 . C40 . H403 . 109.5 no
C2 . N41 . C42 . 130.13(6) yes
C2 . N41 . H411 . 115.2 no
C42 . N41 . H411 . 114.4 no
N41 . C42 . C43 . 120.50(5) yes
N41 . C42 . C47 . 120.55(5) yes
C43 . C42 . C47 . 118.94(5) yes
C42 . C43 . C44 . 120.12(6) yes
C42 . C43 . H431 . 120.8 no
C44 . C43 . H431 . 119.1 no
C43 . C44 . C45 . 121.44(6) yes
C43 . C44 . H441 . 121.4 no
C45 . C44 . H441 . 117.2 no
C44 . C45 . C46 . 117.97(5) yes
C44 . C45 . C48 . 121.00(5) yes
C46 . C45 . C48 . 121.02(5) yes
C45 . C46 . C47 . 121.42(6) yes
C45 . C46 . H461 . 120.3 no
C47 . C46 . H461 . 118.3 no
C42 . C47 . C46 . 120.10(6) yes
C42 . C47 . H471 . 117.6 no
C46 . C47 . H471 . 122.2 no
C45 . C48 . C49 . 112.12(7) yes
C45 . C48 . C50 . 112.12(7) yes
C49 . C48 . C50 . 109.61(7) yes
C45 . C48 . H481 . 110.1 no
C49 . C48 . H481 . 107.2 no
C50 . C48 . H481 . 105.3 no
C48 . C49 . H491 . 113.1 no
C48 . C49 . H492 . 109.1 no
H491 . C49 . H492 . 109.5 no
C48 . C49 . H493 . 106.2 no
H491 . C49 . H493 . 109.5 no
H492 . C49 . H493 . 109.5 no
C48 . C50 . H501 . 110.4 no
C48 . C50 . H502 . 113.8 no
H501 . C50 . H502 . 109.5 no
C48 . C50 . H503 . 104.1 no
H501 . C50 . H503 . 109.5 no
H502 . C50 . H503 . 109.5 no
O102 . C102 . N131 . 123.65(5) yes
O102 . C102 . N141 . 123.60(5) yes
N131 . C102 . N141 . 112.75(5) yes
C102 . N131 . C132 . 130.30(6) yes
C102 . N131 . H1311 . 113.8 no
C132 . N131 . H1311 . 115.8 no
N131 . C132 . C133 . 120.31(5) yes
N131 . C132 . C137 . 120.65(5) yes
C133 . C132 . C137 . 118.93(5) yes
C132 . C133 . C134 . 120.26(6) yes
C132 . C133 . H1331 . 119.1 no
C134 . C133 . H1331 . 120.6 no
C133 . C134 . C135 . 121.51(6) yes
C133 . C134 . H1341 . 119.8 no
C135 . C134 . H1341 . 118.7 no
C134 . C135 . C136 . 117.90(5) yes
C134 . C135 . C138 . 120.92(5) yes
C136 . C135 . C138 . 120.96(5) yes
C135 . C136 . C137 . 121.37(6) yes
C135 . C136 . H1361 . 118.8 no
C137 . C136 . H1361 . 119.8 no
C132 . C137 . C136 . 119.99(6) yes
C132 . C137 . H1371 . 119.3 no
C136 . C137 . H1371 . 120.7 no
C135 . C138 . C139 . 112.15(6) yes
C135 . C138 . C140 . 112.05(6) yes
C139 . C138 . C140 . 109.59(7) yes
C135 . C138 . H1381 . 110.1 no
C139 . C138 . H1381 . 104.2 no
C140 . C138 . H1381 . 108.4 no
C138 . C139 . H1391 . 112.4 no
C138 . C139 . H1392 . 112.7 no
H1391 . C139 . H1392 . 109.5 no
C138 . C139 . H1393 . 103.1 no
H1391 . C139 . H1393 . 109.5 no
H1392 . C139 . H1393 . 109.5 no
C138 . C140 . H1401 . 111.1 no
C138 . C140 . H1402 . 110.0 no
H1401 . C140 . H1402 . 109.5 no
C138 . C140 . H1403 . 107.3 no
H1401 . C140 . H1403 . 109.5 no
H1402 . C140 . H1403 . 109.5 no
C102 . N141 . C142 . 130.14(6) yes
C102 . N141 . H1411 . 113.9 no
C142 . N141 . H1411 . 115.9 no
N141 . C142 . C143 . 120.48(5) yes
N141 . C142 . C147 . 120.56(5) yes
C143 . C142 . C147 . 118.95(5) yes
C142 . C143 . C144 . 120.12(6) yes
C142 . C143 . H1431 . 118.7 no
C144 . C143 . H1431 . 121.2 no
C143 . C144 . C145 . 121.43(6) yes
C143 . C144 . H1441 . 119.3 no
C145 . C144 . H1441 . 119.3 no
C144 . C145 . C146 . 117.97(5) yes
C144 . C145 . C148 . 121.02(5) yes
C146 . C145 . C148 . 121.01(5) yes
C145 . C146 . C147 . 121.43(6) yes
C145 . C146 . H1461 . 118.2 no
C147 . C146 . H1461 . 120.3 no
C142 . C147 . C146 . 120.10(6) yes
C142 . C147 . H1471 . 119.7 no
C146 . C147 . H1471 . 120.2 no
C145 . C148 . C149 . 112.12(6) yes
C145 . C148 . C150 . 112.12(7) yes
C149 . C148 . C150 . 109.63(7) yes
C145 . C148 . H1481 . 110.0 no
C149 . C148 . H1481 . 107.6 no
C150 . C148 . H1481 . 105.0 no
C148 . C149 . H1491 . 111.7 no
C148 . C149 . H1492 . 110.1 no
H1491 . C149 . H1492 . 109.5 no
C148 . C149 . H1493 . 106.6 no
H1491 . C149 . H1493 . 109.5 no
H1492 . C149 . H1493 . 109.5 no
C148 . C150 . H1501 . 111.6 no
C148 . C150 . H1502 . 112.7 no
H1501 . C150 . H1502 . 109.5 no
C148 . C150 . H1503 . 103.9 no
H1501 . C150 . H1503 . 109.5 no
H1502 . C150 . H1503 . 109.5 no
O3 . C3 . N51 . 123.5(4) yes
O3 . C3 . N61 . 122.6(3) yes
N51 . C3 . N61 . 113.9(3) yes
C3 . N51 . C52 . 132.9(2) yes
C3 . N51 . H511 . 113.4 no
C52 . N51 . H511 . 113.7 no
N51 . C52 . C53 . 120.46(4) yes
N51 . C52 . C57 . 120.60(4) yes
C53 . C52 . C57 . 118.94(3) yes
C52 . C53 . C54 . 120.20(4) yes
C52 . C53 . H531 . 119.3 no
C54 . C53 . H531 . 120.5 no
C53 . C54 . C55 . 121.50(4) yes
C53 . C54 . H541 . 119.9 no
C55 . C54 . H541 . 118.6 no
C54 . C55 . C56 . 117.97(3) yes
C54 . C55 . C58 . 120.93(5) yes
C56 . C55 . C58 . 121.10(5) yes
C54 . C55 . C56 . 117.97(3) yes
C54 . C55 . C158 . 121.02(5) yes
C56 . C55 . C158 . 121.01(5) yes
C55 . C56 . C57 . 121.36(4) yes
C55 . C56 . H561 . 118.9 no
C57 . C56 . H561 . 119.8 no
C52 . C57 . C56 . 120.02(4) yes
C52 . C57 . H571 . 119.2 no
C56 . C57 . H571 . 120.8 no
C55 . C58 . C59 . 112.20(6) yes
C55 . C58 . C60 . 112.14(6) yes
C59 . C58 . C60 . 109.71(7) yes
C55 . C58 . H581 . 110.4 no
C59 . C58 . H581 . 102.1 no
C60 . C58 . H581 . 109.8 no
C58 . C59 . H591 . 112.7 no
C58 . C59 . H592 . 114.3 no
H591 . C59 . H592 . 109.5 no
C58 . C59 . H593 . 101.0 no
H591 . C59 . H593 . 109.5 no
H592 . C59 . H593 . 109.5 no
C58 . C60 . H601 . 111.1 no
C58 . C60 . H602 . 108.8 no
H601 . C60 . H602 . 109.5 no
C58 . C60 . H603 . 108.4 no
H601 . C60 . H603 . 109.5 no
H602 . C60 . H603 . 109.5 no
C3 . N61 . C62 . 131.2(2) yes
C3 . N61 . H611 . 114.2 no
C62 . N61 . H611 . 114.6 no
N61 . C62 . C63 . 120.48(4) yes
N61 . C62 . C67 . 120.57(4) yes
C63 . C62 . C67 . 118.94(3) yes
C62 . C63 . C64 . 120.16(4) yes
C62 . C63 . H631 . 119.2 no
C64 . C63 . H631 . 120.7 no
C63 . C64 . C65 . 121.48(4) yes
C63 . C64 . H641 . 119.8 no
C65 . C64 . H641 . 118.7 no
C64 . C65 . C66 . 117.97(3) yes
C64 . C65 . C68 . 121.00(5) yes
C66 . C65 . C68 . 121.02(5) yes
C64 . C65 . C66 . 117.97(3) yes
C64 . C65 . C168 . 120.97(5) yes
C66 . C65 . C168 . 121.05(5) yes
C65 . C66 . C67 . 121.40(4) yes
C65 . C66 . H661 . 118.8 no
C67 . C66 . H661 . 119.8 no
C62 . C67 . C66 . 120.06(4) yes
C62 . C67 . H671 . 119.2 no
C66 . C67 . H671 . 120.7 no
C65 . C68 . C69 . 112.10(7) yes
C65 . C68 . C70 . 112.12(7) yes
C69 . C68 . C70 . 109.63(7) yes
C65 . C68 . H681 . 109.8 no
C69 . C68 . H681 . 109.9 no
C70 . C68 . H681 . 102.9 no
C68 . C69 . H691 . 111.2 no
C68 . C69 . H692 . 108.3 no
H691 . C69 . H692 . 109.5 no
C68 . C69 . H693 . 108.9 no
H691 . C69 . H693 . 109.5 no
H692 . C69 . H693 . 109.5 no
C68 . C70 . H701 . 112.1 no
C68 . C70 . H702 . 114.3 no
H701 . C70 . H702 . 109.5 no
C68 . C70 . H703 . 101.7 no
H701 . C70 . H703 . 109.5 no
H702 . C70 . H703 . 109.5 no
C55 . C158 . C159 . 112.12(7) yes
C55 . C158 . C160 . 112.12(7) yes
C159 . C158 . C160 . 109.63(7) yes
C55 . C158 . H1581 . 110.2 no
C159 . C158 . H1581 . 103.3 no
C160 . C158 . H1581 . 109.0 no
C158 . C159 . H1591 . 111.2 no
C158 . C159 . H1592 . 102.2 no
H1591 . C159 . H1592 . 109.5 no
C158 . C159 . H1593 . 114.8 no
H1591 . C159 . H1593 . 109.5 no
H1592 . C159 . H1593 . 109.5 no
C158 . C160 . H1601 . 112.4 no
C158 . C160 . H1602 . 108.0 no
H1601 . C160 . H1602 . 109.5 no
C158 . C160 . H1603 . 108.0 no
H1601 . C160 . H1603 . 109.5 no
H1602 . C160 . H1603 . 109.5 no
C65 . C168 . C169 . 112.21(6) yes
C65 . C168 . C170 . 112.11(7) yes
C169 . C168 . C170 . 109.63(7) yes
C65 . C168 . H1681 . 110.3 no
C169 . C168 . H1681 . 107.8 no
C170 . C168 . H1681 . 104.5 no
C168 . C169 . H1691 . 112.1 no
C168 . C169 . H1692 . 109.5 no
H1691 . C169 . H1692 . 109.5 no
C168 . C169 . H1693 . 106.8 no
H1691 . C169 . H1693 . 109.5 no
H1692 . C169 . H1693 . 109.5 no
C168 . C170 . H1701 . 111.5 no
C168 . C170 . H1702 . 103.3 no
H1701 . C170 . H1702 . 109.5 no
C168 . C170 . H1703 . 113.3 no
H1701 . C170 . H1703 . 109.5 no
H1702 . C170 . H1703 . 109.5 no
O4 . C4 . N71 . 123.54(6) yes
O4 . C4 . N81 . 123.53(6) yes
N71 . C4 . N81 . 112.87(6) yes
C4 . N71 . C72 . 130.06(6) yes
C4 . N71 . H711 . 113.7 no
C72 . N71 . H711 . 116.2 no
N71 . C72 . C73 . 120.54(5) yes
N71 . C72 . C77 . 120.53(5) yes
C73 . C72 . C77 . 118.93(5) yes
C72 . C73 . C74 . 120.11(6) yes
C72 . C73 . H731 . 118.9 no
C74 . C73 . H731 . 120.9 no
C73 . C74 . C75 . 121.44(6) yes
C73 . C74 . H741 . 119.5 no
C75 . C74 . H741 . 119.0 no
C74 . C75 . C76 . 117.98(5) yes
C74 . C75 . C78 . 121.02(5) yes
C76 . C75 . C78 . 121.01(5) yes
C75 . C76 . C77 . 121.44(6) yes
C75 . C76 . H761 . 118.5 no
C77 . C76 . H761 . 120.1 no
C72 . C77 . C76 . 120.11(6) yes
C72 . C77 . H771 . 119.5 no
C76 . C77 . H771 . 120.4 no
C75 . C78 . C79 . 112.12(7) yes
C75 . C78 . C80 . 112.13(7) yes
C79 . C78 . C80 . 109.62(7) yes
C75 . C78 . H781 . 110.5 no
C79 . C78 . H781 . 101.4 no
C80 . C78 . H781 . 110.6 no
C78 . C79 . H791 . 112.5 no
C78 . C79 . H792 . 115.2 no
H791 . C79 . H792 . 109.5 no
C78 . C79 . H793 . 100.3 no
H791 . C79 . H793 . 109.5 no
H792 . C79 . H793 . 109.5 no
C78 . C80 . H801 . 111.4 no
C78 . C80 . H802 . 107.4 no
H801 . C80 . H802 . 109.5 no
C78 . C80 . H803 . 109.6 no
H801 . C80 . H803 . 109.5 no
H802 . C80 . H803 . 109.5 no
C4 . N81 . C82 . 130.07(6) yes
C4 . N81 . H811 . 114.4 no
C82 . N81 . H811 . 115.5 no
N81 . C82 . C83 . 120.51(5) yes
N81 . C82 . C87 . 120.55(5) yes
C83 . C82 . C87 . 118.94(5) yes
C82 . C83 . C84 . 120.13(6) yes
C82 . C83 . H831 . 119.5 no
C84 . C83 . H831 . 120.4 no
C83 . C84 . C85 . 121.45(6) yes
C83 . C84 . H841 . 120.1 no
C85 . C84 . H841 . 118.4 no
C84 . C85 . C86 . 117.97(5) yes
C84 . C85 . C88 . 121.02(5) yes
C86 . C85 . C88 . 121.01(5) yes
C85 . C86 . C87 . 121.42(6) yes
C85 . C86 . H861 . 119.1 no
C87 . C86 . H861 . 119.5 no
C82 . C87 . C86 . 120.09(6) yes
C82 . C87 . H871 . 118.9 no
C86 . C87 . H871 . 121.0 no
C85 . C88 . C89 . 112.14(7) yes
C85 . C88 . C90 . 112.14(7) yes
C89 . C88 . C90 . 109.63(7) yes
C85 . C88 . H881 . 109.9 no
C89 . C88 . H881 . 105.8 no
C90 . C88 . H881 . 107.0 no
C88 . C89 . H891 . 111.1 no
C88 . C89 . H892 . 104.6 no
H891 . C89 . H892 . 109.5 no
C88 . C89 . H893 . 112.6 no
H891 . C89 . H893 . 109.5 no
H892 . C89 . H893 . 109.5 no
C88 . C90 . H901 . 112.2 no
C88 . C90 . H902 . 105.9 no
H901 . C90 . H902 . 109.5 no
C88 . C90 . H903 . 110.2 no
H901 . C90 . H903 . 109.5 no
H902 . C90 . H903 . 109.5 no
O104 . C104 . N171 . 123.58(5) yes
O104 . C104 . N181 . 123.56(5) yes
N171 . C104 . N181 . 112.84(5) yes
C104 . N171 . C172 . 130.13(6) yes
C104 . N171 . H1711 . 113.9 no
C172 . N171 . H1711 . 115.9 no
N171 . C172 . C173 . 120.44(5) yes
N171 . C172 . C177 . 120.61(5) yes
C173 . C172 . C177 . 118.94(5) yes
C172 . C173 . C174 . 120.22(6) yes
C172 . C173 . H1731 . 118.9 no
C174 . C173 . H1731 . 120.8 no
C173 . C174 . C175 . 121.54(6) yes
C173 . C174 . H1741 . 119.5 no
C175 . C174 . H1741 . 118.9 no
C174 . C175 . C176 . 117.96(5) yes
C174 . C175 . C178 . 120.93(5) yes
C176 . C175 . C178 . 121.08(5) yes
C175 . C176 . C177 . 121.33(6) yes
C175 . C176 . H1761 . 118.6 no
C177 . C176 . H1761 . 120.1 no
C172 . C177 . C176 . 120.00(6) yes
C172 . C177 . H1771 . 119.5 no
C176 . C177 . H1771 . 120.5 no
C175 . C178 . C179 . 112.11(7) yes
C175 . C178 . C180 . 112.19(6) yes
C179 . C178 . C180 . 109.66(7) yes
C175 . C178 . H1781 . 109.9 no
C179 . C178 . H1781 . 106.7 no
C180 . C178 . H1781 . 106.0 no
C178 . C179 . H1791 . 111.2 no
C178 . C179 . H1792 . 111.6 no
H1791 . C179 . H1792 . 109.5 no
C178 . C179 . H1793 . 105.6 no
H1791 . C179 . H1793 . 109.5 no
H1792 . C179 . H1793 . 109.5 no
C178 . C180 . H1801 . 112.1 no
C178 . C180 . H1802 . 111.3 no
H1801 . C180 . H1802 . 109.5 no
C178 . C180 . H1803 . 104.9 no
H1801 . C180 . H1803 . 109.5 no
H1802 . C180 . H1803 . 109.5 no
C104 . N181 . C182 . 130.11(6) yes
C104 . N181 . H1811 . 114.5 no
C182 . N181 . H1811 . 115.4 no
N181 . C182 . C183 . 120.44(5) yes
N181 . C182 . C187 . 120.60(5) yes
C183 . C182 . C187 . 118.95(5) yes
C182 . C183 . C184 . 120.18(6) yes
C182 . C183 . H1831 . 119.8 no
C184 . C183 . H1831 . 120.1 no
C183 . C184 . C185 . 121.46(6) yes
C183 . C184 . H1841 . 120.4 no
C185 . C184 . H1841 . 118.1 no
C184 . C185 . C186 . 117.98(5) yes
C184 . C185 . C188 . 121.00(5) yes
C186 . C185 . C188 . 121.02(5) yes
C185 . C186 . C187 . 121.39(6) yes
C185 . C186 . H1861 . 119.4 no
C187 . C186 . H1861 . 119.2 no
C182 . C187 . C186 . 120.04(6) yes
C182 . C187 . H1871 . 118.7 no
C186 . C187 . H1871 . 121.3 no
C185 . C188 . C189 . 112.12(6) yes
C185 . C188 . C190 . 112.11(7) yes
C189 . C188 . C190 . 109.62(7) yes
C185 . C188 . H1881 . 109.8 no
C189 . C188 . H1881 . 105.6 no
C190 . C188 . H1881 . 107.3 no
C188 . C189 . H1891 . 111.6 no
C188 . C189 . H1892 . 104.4 no
H1891 . C189 . H1892 . 109.5 no
C188 . C189 . H1893 . 112.2 no
H1891 . C189 . H1893 . 109.5 no
H1892 . C189 . H1893 . 109.5 no
C188 . C190 . H1901 . 111.6 no
C188 . C190 . H1902 . 106.2 no
H1901 . C190 . H1902 . 109.5 no
C188 . C190 . H1903 . 110.6 no
H1901 . C190 . H1903 . 109.5 no
H1902 . C190 . H1903 . 109.5 no
C18 . C20 . H201 . 111.8 no
C18 . C20 . H202 . 111.6 no
H201 . C20 . H202 . 109.5 no
C18 . C20 . H203 . 104.9 no
H201 . C20 . H203 . 109.5 no
H202 . C20 . H203 . 109.5 no
C118 . C120 . H1201 . 111.2 no
C118 . C120 . H1202 . 111.9 no
H1201 . C120 . H1202 . 109.5 no
C118 . C120 . H1203 . 105.2 no
H1201 . C120 . H1203 . 109.5 no
H1202 . C120 . H1203 . 109.5 no
C202 . N201 . C206 . 110.6(3) yes
C202 . N201 . C210 . 106.0(3) yes
C206 . N201 . C210 . 111.4(3) yes
C202 . N201 . C214 . 110.7(3) yes
C206 . N201 . C214 . 107.1(3) yes
C210 . N201 . C214 . 111.1(3) yes
N201 . C202 . C203 . 116.0(3) yes
N201 . C202 . H2021 . 107.7 no
C203 . C202 . H2021 . 108.0 no
N201 . C202 . H2022 . 107.9 no
C203 . C202 . H2022 . 107.7 no
H2021 . C202 . H2022 . 109.5 no
C202 . C203 . C204 . 110.6(4) yes
C202 . C203 . H2031 . 109.1 no
C204 . C203 . H2031 . 108.9 no
C202 . C203 . H2032 . 109.4 no
C204 . C203 . H2032 . 109.4 no
H2031 . C203 . H2032 . 109.5 no
C203 . C204 . C205 . 114.7(4) yes
C203 . C204 . H2041 . 108.6 no
C205 . C204 . H2041 . 108.0 no
C203 . C204 . H2042 . 108.1 no
C205 . C204 . H2042 . 107.9 no
H2041 . C204 . H2042 . 109.5 no
C204 . C205 . H2051 . 110.2 no
C204 . C205 . H2052 . 109.0 no
H2051 . C205 . H2052 . 109.5 no
C204 . C205 . H2053 . 109.2 no
H2051 . C205 . H2053 . 109.5 no
H2052 . C205 . H2053 . 109.5 no
N201 . C206 . C207 . 115.6(3) yes
N201 . C206 . H2061 . 107.9 no
C207 . C206 . H2061 . 108.0 no
N201 . C206 . H2062 . 107.8 no
C207 . C206 . H2062 . 107.9 no
H2061 . C206 . H2062 . 109.5 no
C206 . C207 . C208 . 111.1(3) yes
C206 . C207 . H2071 . 109.1 no
C208 . C207 . H2071 . 109.1 no
C206 . C207 . H2072 . 109.2 no
C208 . C207 . H2072 . 108.9 no
H2071 . C207 . H2072 . 109.5 no
C207 . C208 . C209 . 115.1(4) yes
C207 . C208 . H2081 . 107.9 no
C209 . C208 . H2081 . 108.1 no
C207 . C208 . H2082 . 108.1 no
C209 . C208 . H2082 . 108.1 no
H2081 . C208 . H2082 . 109.5 no
C208 . C209 . H2091 . 109.5 no
C208 . C209 . H2092 . 109.4 no
H2091 . C209 . H2092 . 109.5 no
C208 . C209 . H2093 . 109.4 no
H2091 . C209 . H2093 . 109.5 no
H2092 . C209 . H2093 . 109.5 no
N201 . C210 . C211 . 115.4(3) yes
N201 . C210 . H2101 . 108.0 no
C211 . C210 . H2101 . 107.9 no
N201 . C210 . H2102 . 108.0 no
C211 . C210 . H2102 . 108.0 no
H2101 . C210 . H2102 . 109.5 no
C210 . C211 . C212 . 111.2(4) yes
C210 . C211 . H2111 . 109.2 no
C212 . C211 . H2111 . 109.1 no
C210 . C211 . H2112 . 109.1 no
C212 . C211 . H2112 . 108.9 no
H2111 . C211 . H2112 . 109.5 no
C211 . C212 . C213 . 114.0(4) yes
C211 . C212 . H2121 . 108.0 no
C213 . C212 . H2121 . 108.8 no
C211 . C212 . H2122 . 108.3 no
C213 . C212 . H2122 . 108.3 no
H2121 . C212 . H2122 . 109.5 no
C212 . C213 . H2131 . 109.2 no
C212 . C213 . H2132 . 109.3 no
H2131 . C213 . H2132 . 109.5 no
C212 . C213 . H2133 . 109.9 no
H2131 . C213 . H2133 . 109.5 no
H2132 . C213 . H2133 . 109.5 no
N201 . C214 . C215 . 114.8(3) yes
N201 . C214 . H2141 . 108.1 no
C215 . C214 . H2141 . 108.0 no
N201 . C214 . H2142 . 108.1 no
C215 . C214 . H2142 . 108.2 no
H2141 . C214 . H2142 . 109.5 no
C214 . C215 . C216 . 112.0(4) yes
C214 . C215 . H2151 . 109.0 no
C216 . C215 . H2151 . 109.0 no
C214 . C215 . H2152 . 108.7 no
C216 . C215 . H2152 . 108.6 no
H2151 . C215 . H2152 . 109.5 no
C215 . C216 . C217 . 111.2(5) yes
C215 . C216 . H2161 . 108.8 no
C217 . C216 . H2161 . 109.1 no
C215 . C216 . H2162 . 109.2 no
C217 . C216 . H2162 . 109.1 no
H2161 . C216 . H2162 . 109.5 no
C216 . C217 . H2171 . 109.4 no
C216 . C217 . H2172 . 109.4 no
H2171 . C217 . H2172 . 109.5 no
C216 . C217 . H2173 . 109.5 no
H2171 . C217 . H2173 . 109.5 no
H2172 . C217 . H2173 . 109.5 no
C222 . N221 . C226 . 110.3(4) yes
C222 . N221 . C230 . 107.3(3) yes
C226 . N221 . C230 . 110.9(3) yes
C222 . N221 . C234 . 110.2(3) yes
C226 . N221 . C234 . 107.8(3) yes
C230 . N221 . C234 . 110.2(4) yes
N221 . C222 . C223 . 115.1(3) yes
N221 . C222 . H2221 . 108.0 no
C223 . C222 . H2221 . 107.8 no
N221 . C222 . H2222 . 108.2 no
C223 . C222 . H2222 . 108.1 no
H2221 . C222 . H2222 . 109.5 no
C222 . C223 . C224 . 111.0(4) yes
C222 . C223 . H2231 . 109.2 no
C224 . C223 . H2231 . 109.0 no
C222 . C223 . H2232 . 109.0 no
C224 . C223 . H2232 . 109.1 no
H2231 . C223 . H2232 . 109.5 no
C223 . C224 . C225 . 111.0(4) yes
C223 . C224 . H2241 . 109.0 no
C225 . C224 . H2241 . 109.5 no
C223 . C224 . H2242 . 108.8 no
C225 . C224 . H2242 . 109.1 no
H2241 . C224 . H2242 . 109.5 no
C224 . C225 . H2251 . 109.0 no
C224 . C225 . H2252 . 109.4 no
H2251 . C225 . H2252 . 109.5 no
C224 . C225 . H2253 . 109.9 no
H2251 . C225 . H2253 . 109.5 no
H2252 . C225 . H2253 . 109.5 no
N221 . C226 . C227 . 115.0(4) yes
N221 . C226 . H2261 . 108.0 no
C227 . C226 . H2261 . 107.9 no
N221 . C226 . H2262 . 108.1 no
C227 . C226 . H2262 . 108.2 no
H2261 . C226 . H2262 . 109.5 no
C226 . C227 . C228 . 111.8(5) yes
C226 . C227 . H2271 . 109.1 no
C228 . C227 . H2271 . 108.9 no
C226 . C227 . H2272 . 108.7 no
C228 . C227 . H2272 . 108.8 no
H2271 . C227 . H2272 . 109.5 no
C227 . C228 . C229 . 113.4(5) yes
C227 . C228 . H2281 . 108.5 no
C229 . C228 . H2281 . 108.3 no
C227 . C228 . H2282 . 108.5 no
C229 . C228 . H2282 . 108.5 no
H2281 . C228 . H2282 . 109.5 no
C228 . C229 . H2291 . 109.6 no
C228 . C229 . H2292 . 109.5 no
H2291 . C229 . H2292 . 109.5 no
C228 . C229 . H2293 . 109.3 no
H2291 . C229 . H2293 . 109.5 no
H2292 . C229 . H2293 . 109.5 no
N221 . C230 . C231 . 115.1(3) yes
N221 . C230 . H2301 . 107.8 no
C231 . C230 . H2301 . 107.9 no
N221 . C230 . H2302 . 108.2 no
C231 . C230 . H2302 . 108.4 no
H2301 . C230 . H2302 . 109.5 no
C230 . C231 . C232 . 111.9(4) yes
C230 . C231 . H2311 . 109.2 no
C232 . C231 . H2311 . 109.0 no
C230 . C231 . H2312 . 108.7 no
C232 . C231 . H2312 . 108.5 no
H2311 . C231 . H2312 . 109.5 no
C231 . C232 . C233 . 113.4(4) yes
C231 . C232 . H2321 . 108.2 no
C233 . C232 . H2321 . 108.2 no
C231 . C232 . H2322 . 108.7 no
C233 . C232 . H2322 . 108.8 no
H2321 . C232 . H2322 . 109.5 no
C232 . C233 . H2331 . 109.5 no
C232 . C233 . H2332 . 109.8 no
H2331 . C233 . H2332 . 109.5 no
C232 . C233 . H2333 . 109.2 no
H2331 . C233 . H2333 . 109.5 no
H2332 . C233 . H2333 . 109.5 no
N221 . C234 . C235 . 115.6(4) yes
N221 . C234 . H2341 . 107.9 no
C235 . C234 . H2341 . 108.0 no
N221 . C234 . H2342 . 107.8 no
C235 . C234 . H2342 . 108.1 no
H2341 . C234 . H2342 . 109.5 no
C234 . C235 . C236 . 112.6(5) yes
C234 . C235 . H2351 . 108.5 no
C236 . C235 . H2351 . 109.2 no
C234 . C235 . H2352 . 108.4 no
C236 . C235 . H2352 . 108.7 no
H2351 . C235 . H2352 . 109.5 no
C235 . C236 . C237 . 112.9(7) yes
C235 . C236 . H2361 . 108.7 no
C237 . C236 . H2361 . 108.1 no
C235 . C236 . H2362 . 109.0 no
C237 . C236 . H2362 . 108.6 no
H2361 . C236 . H2362 . 109.5 no
C236 . C237 . H2371 . 109.6 no
C236 . C237 . H2372 . 109.7 no
H2371 . C237 . H2372 . 109.5 no
C236 . C237 . H2373 . 109.1 no
H2371 . C237 . H2373 . 109.5 no
H2372 . C237 . H2373 . 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
C17 . H171 . O1 . 124.2(2) 0.950 2.221 2.865(11) yes
C17 . H171 . O101 . 120.5(3) 0.950 2.550 3.140(11) yes
C27 . H271 . O101 . 122.0(4) 0.950 1.978 2.609(11) yes
C14 . H1141 . C119 . 120.6(10) 0.716 2.519 2.948(11) yes
C117 . H1171 . O1 . 124.3(3) 0.950 1.958 2.614(11) yes
C117 . H1171 . O101 . 125.20(19) 0.950 2.181 2.837(11) yes
C26 . H1261 . C130 . 128.5(8) 0.853 2.548 3.151(11) yes
C127 . H1271 . O101 . 121.8(2) 0.950 2.244 2.862(11) yes
C37 . H371 . O2 . 125.4(3) 0.950 2.244 2.900(11) yes
C37 . H371 . O102 . 123.3(3) 0.950 2.478 3.102(11) yes
C46 . H461 . C49 2_666 153.5(6) 0.950 2.203 3.083(11) yes
C47 . H471 . O2 . 127.0(3) 0.950 2.177 2.852(11) yes
C47 . H471 . O102 . 121.4(4) 0.950 2.024 2.647(11) yes
C149 . H481 . C45 . 131.8(10) 0.753 2.063 2.625(11) yes
C149 . H481 . C48 . 167.2(15) 0.753 0.950 1.692(11) yes
C149 . H481 . C49 . 146.0(14) 0.753 2.001 2.659(11) yes
C149 . H481 . C50 . 123.0(16) 0.753 1.977 2.469(11) yes
C149 . H481 . C145 . 122.3(12) 0.753 2.035 2.518(11) yes
C149 . H481 . C148 . 121.0(17) 0.753 0.970 1.503(11) yes
C149 . H481 . C150 . 146.3(14) 0.753 1.790 2.452(11) yes
C49 . H492 . C149 2_666 159.6(5) 0.950 2.008 2.917(11) yes
C50 . H503 . C160 7_665 125.9(6) 0.950 2.496 3.149(11) yes
C137 . H1371 . O2 . 126.3(4) 0.950 1.957 2.633(11) yes
C137 . H1371 . O102 . 120.85(16) 0.950 2.267 2.872(11) yes
C46 . H1461 . C49 2_666 161.1(10) 0.812 2.303 3.083(11) yes
C146 . H1461 . C49 2_666 168.0(3) 0.950 2.303 3.238(11) yes
C147 . H1471 . O2 . 127.5(4) 0.950 2.417 3.089(11) yes
C147 . H1471 . O102 . 121.31(17) 0.950 2.244 2.856(11) yes
C149 . H1493 . C49 2_666 160.2(5) 0.950 2.005 2.917(11) yes
C57 . H571 . O3 . 121.17(9) 0.950 2.318 2.925(11) yes
C59 . H593 . C50 13_655 132.8(4) 0.950 2.494 3.216(11) yes
C67 . H671 . O3 . 120.62(10) 0.950 2.292 2.894(11) yes
C169 . H681 . C70 . 141.0(6) 0.880 1.951 2.692(11) yes
C160 . H1602 . C50 13_655 133.6(5) 0.950 2.417 3.149(11) yes
C160 . H1602 . C150 13_655 157.0(3) 0.950 2.575 3.469(11) yes
C70 . H1681 . C168 . 120.0(10) 0.779 0.950 1.500(11) yes
C70 . H1681 . C169 . 144.7(7) 0.779 2.019 2.692(11) yes
C76 . H761 . C80 10_545 140.4(2) 0.950 2.589 3.376(11) yes
C77 . H771 . O4 . 124.6(2) 0.950 2.193 2.842(11) yes
C79 . H791 . C79 7_665 170.89(18) 0.950 2.381 3.322(11) yes
C87 . H871 . O4 . 125.1(2) 0.950 2.183 2.839(11) yes
C87 . H871 . O104 . 124.8(3) 0.950 2.539 3.179(11) yes
C190 . H881 . C89 . 128.9(10) 0.843 1.979 2.592(11) yes
C90 . H903 . C40 . 146.7(6) 0.950 2.587 3.421(11) yes
C76 . H1761 . C78 . 128.4(10) 0.793 1.964 2.534(11) yes
C76 . H1761 . C80 . 151.6(10) 0.793 2.220 2.942(11) yes
C76 . H1761 . C180 . 143.5(8) 0.793 2.520 3.193(11) yes
C177 . H1771 . O4 . 126.3(3) 0.950 2.584 3.238(11) yes
C177 . H1771 . O104 . 121.29(17) 0.950 2.259 2.869(11) yes
C80 . H1803 . C79 . 151.6(16) 0.832 1.682 2.446(11) yes
C80 . H1803 . C179 . 123.1(16) 0.832 2.575 3.109(11) yes
C187 . H1871 . O4 . 124.0(4) 0.950 1.829 2.488(11) yes
C187 . H1871 . O104 . 125.10(16) 0.950 2.188 2.843(11) yes
C211 . H2112 . O2 . 137.2(3) 0.950 2.497 3.259(11) yes
C215 . H2152 . O4 16_555 145.6(3) 0.950 2.337 3.166(11) yes
C231 . H2312 . O1 . 167.1(2) 0.950 2.586 3.519(11) yes
C234 . H2341 . O1 . 168.6(2) 0.950 2.363 3.299(11) yes


_iucr_refine_instructions_details_constraints 
;
#
# Punched on 06/06/13 at 17:53:01
#
#LIST     12                                                                    
BLOCK SCALE X'S, U'S 
EQUIV PART(1001,OCC) PART(1002,OCC) 
WEIGHT -1 PART(1002,OCC) 
EQUIV PART(2001,OCC) PART(2002,OCC) 
WEIGHT -1 PART(2002,OCC) 
EQUIV PART(3001,OCC) PART(3002,OCC) 
WEIGHT -1 PART(3002,OCC) 
EQUIV PART(4001,OCC) PART(4002,OCC) 
WEIGHT -1 PART(4002,OCC) 
EQUIV PART(5001,OCC) PART(5002,OCC) 
WEIGHT -1 PART(5002,OCC) 
RIDE N   (  11,X'S) H   ( 111,X'S) 
RIDE C   (  13,X'S) H   ( 131,X'S) 
RIDE C   (  14,X'S) H   ( 141,X'S) 
RIDE C   (  16,X'S) H   ( 161,X'S) 
RIDE C   (  17,X'S) H   ( 171,X'S) 
RIDE C   (  18,X'S) H   ( 181,X'S) 
RIDE C   (  19,X'S) H   ( 191,X'S) H   ( 192,X'S) H   ( 193,X'S) 
RIDE N   (  21,X'S) H   ( 211,X'S) 
RIDE C   (  23,X'S) H   ( 231,X'S) 
RIDE C   (  24,X'S) H   ( 241,X'S) 
RIDE C   (  26,X'S) H   ( 261,X'S) 
RIDE C   (  27,X'S) H   ( 271,X'S) 
RIDE C   (  28,X'S) H   ( 281,X'S) 
RIDE C   (  29,X'S) H   ( 291,X'S) H   ( 292,X'S) H   ( 293,X'S) 
RIDE C   (  30,X'S) H   ( 301,X'S) H   ( 302,X'S) H   ( 303,X'S) 
RIDE N   ( 111,X'S) H   (1111,X'S) 
RIDE C   ( 113,X'S) H   (1131,X'S) 
RIDE C   ( 114,X'S) H   (1141,X'S) 
RIDE C   ( 116,X'S) H   (1161,X'S) 
RIDE C   ( 117,X'S) H   (1171,X'S) 
RIDE C   ( 118,X'S) H   (1181,X'S) 
RIDE C   ( 119,X'S) H   (1191,X'S) H   (1192,X'S) H   (1193,X'S) 
RIDE N   ( 121,X'S) H   (1211,X'S) 
RIDE C   ( 123,X'S) H   (1231,X'S) 
RIDE C   ( 124,X'S) H   (1241,X'S) 
RIDE C   ( 126,X'S) H   (1261,X'S) 
RIDE C   ( 127,X'S) H   (1271,X'S) 
RIDE C   ( 128,X'S) H   (1281,X'S) 
RIDE C   ( 129,X'S) H   (1291,X'S) H   (1292,X'S) H   (1293,X'S) 
RIDE C   ( 130,X'S) H   (1301,X'S) H   (1302,X'S) H   (1303,X'S) 
RIDE N   (  31,X'S) H   ( 311,X'S) 
RIDE C   (  33,X'S) H   ( 331,X'S) 
RIDE C   (  34,X'S) H   ( 341,X'S) 
RIDE C   (  36,X'S) H   ( 361,X'S) 
RIDE C   (  37,X'S) H   ( 371,X'S) 
RIDE C   (  38,X'S) H   ( 381,X'S) 
RIDE C   (  39,X'S) H   ( 391,X'S) H   ( 392,X'S) H   ( 393,X'S) 
RIDE C   (  40,X'S) H   ( 401,X'S) H   ( 402,X'S) H   ( 403,X'S) 
RIDE N   (  41,X'S) H   ( 411,X'S) 
RIDE C   (  43,X'S) H   ( 431,X'S) 
RIDE C   (  44,X'S) H   ( 441,X'S) 
RIDE C   (  46,X'S) H   ( 461,X'S) 
RIDE C   (  47,X'S) H   ( 471,X'S) 
RIDE C   (  48,X'S) H   ( 481,X'S) 
RIDE C   (  49,X'S) H   ( 491,X'S) H   ( 492,X'S) H   ( 493,X'S) 
RIDE C   (  50,X'S) H   ( 501,X'S) H   ( 502,X'S) H   ( 503,X'S) 
RIDE N   ( 131,X'S) H   (1311,X'S) 
RIDE C   ( 133,X'S) H   (1331,X'S) 
RIDE C   ( 134,X'S) H   (1341,X'S) 
RIDE C   ( 136,X'S) H   (1361,X'S) 
RIDE C   ( 137,X'S) H   (1371,X'S) 
RIDE C   ( 138,X'S) H   (1381,X'S) 
RIDE C   ( 139,X'S) H   (1391,X'S) H   (1392,X'S) H   (1393,X'S) 
RIDE C   ( 140,X'S) H   (1401,X'S) H   (1402,X'S) H   (1403,X'S) 
RIDE N   ( 141,X'S) H   (1411,X'S) 
RIDE C   ( 143,X'S) H   (1431,X'S) 
RIDE C   ( 144,X'S) H   (1441,X'S) 
RIDE C   ( 146,X'S) H   (1461,X'S) 
RIDE C   ( 147,X'S) H   (1471,X'S) 
RIDE C   ( 148,X'S) H   (1481,X'S) 
RIDE C   ( 149,X'S) H   (1491,X'S) H   (1492,X'S) H   (1493,X'S) 
RIDE C   ( 150,X'S) H   (1501,X'S) H   (1502,X'S) H   (1503,X'S) 
RIDE N   (  51,X'S) H   ( 511,X'S) 
RIDE C   (  53,X'S) H   ( 531,X'S) 
RIDE C   (  54,X'S) H   ( 541,X'S) 
RIDE C   (  56,X'S) H   ( 561,X'S) 
RIDE C   (  57,X'S) H   ( 571,X'S) 
RIDE C   (  58,X'S) H   ( 581,X'S) 
RIDE C   (  59,X'S) H   ( 591,X'S) H   ( 592,X'S) H   ( 593,X'S) 
RIDE C   (  60,X'S) H   ( 601,X'S) H   ( 602,X'S) H   ( 603,X'S) 
RIDE N   (  61,X'S) H   ( 611,X'S) 
RIDE C   (  63,X'S) H   ( 631,X'S) 
RIDE C   (  64,X'S) H   ( 641,X'S) 
RIDE C   (  66,X'S) H   ( 661,X'S) 
RIDE C   (  67,X'S) H   ( 671,X'S) 
RIDE C   (  68,X'S) H   ( 681,X'S) 
RIDE C   (  69,X'S) H   ( 691,X'S) H   ( 692,X'S) H   ( 693,X'S) 
RIDE C   (  70,X'S) H   ( 701,X'S) H   ( 702,X'S) H   ( 703,X'S) 
RIDE C   ( 158,X'S) H   (1581,X'S) 
RIDE C   ( 159,X'S) H   (1591,X'S) H   (1592,X'S) H   (1593,X'S) 
RIDE C   ( 160,X'S) H   (1601,X'S) H   (1602,X'S) H   (1603,X'S) 
RIDE C   ( 168,X'S) H   (1681,X'S) 
RIDE C   ( 169,X'S) H   (1691,X'S) H   (1692,X'S) H   (1693,X'S) 
RIDE C   ( 170,X'S) H   (1701,X'S) H   (1702,X'S) H   (1703,X'S) 
RIDE N   (  71,X'S) H   ( 711,X'S) 
RIDE C   (  73,X'S) H   ( 731,X'S) 
RIDE C   (  74,X'S) H   ( 741,X'S) 
RIDE C   (  76,X'S) H   ( 761,X'S) 
RIDE C   (  77,X'S) H   ( 771,X'S) 
RIDE C   (  78,X'S) H   ( 781,X'S) 
RIDE C   (  79,X'S) H   ( 791,X'S) H   ( 792,X'S) H   ( 793,X'S) 
RIDE C   (  80,X'S) H   ( 801,X'S) H   ( 802,X'S) H   ( 803,X'S) 
RIDE N   (  81,X'S) H   ( 811,X'S) 
RIDE C   (  83,X'S) H   ( 831,X'S) 
RIDE C   (  84,X'S) H   ( 841,X'S) 
RIDE C   (  86,X'S) H   ( 861,X'S) 
RIDE C   (  87,X'S) H   ( 871,X'S) 
RIDE C   (  88,X'S) H   ( 881,X'S) 
RIDE C   (  89,X'S) H   ( 891,X'S) H   ( 892,X'S) H   ( 893,X'S) 
RIDE C   (  90,X'S) H   ( 901,X'S) H   ( 902,X'S) H   ( 903,X'S) 
RIDE N   ( 171,X'S) H   (1711,X'S) 
RIDE C   ( 173,X'S) H   (1731,X'S) 
RIDE C   ( 174,X'S) H   (1741,X'S) 
RIDE C   ( 176,X'S) H   (1761,X'S) 
RIDE C   ( 177,X'S) H   (1771,X'S) 
RIDE C   ( 178,X'S) H   (1781,X'S) 
RIDE C   ( 179,X'S) H   (1791,X'S) H   (1792,X'S) H   (1793,X'S) 
RIDE C   ( 180,X'S) H   (1801,X'S) H   (1802,X'S) H   (1803,X'S) 
RIDE N   ( 181,X'S) H   (1811,X'S) 
RIDE C   ( 183,X'S) H   (1831,X'S) 
RIDE C   ( 184,X'S) H   (1841,X'S) 
RIDE C   ( 186,X'S) H   (1861,X'S) 
RIDE C   ( 187,X'S) H   (1871,X'S) 
RIDE C   ( 188,X'S) H   (1881,X'S) 
RIDE C   ( 189,X'S) H   (1891,X'S) H   (1892,X'S) H   (1893,X'S) 
RIDE C   ( 190,X'S) H   (1901,X'S) H   (1902,X'S) H   (1903,X'S) 
RIDE C   (  20,X'S) H   ( 201,X'S) H   ( 202,X'S) H   ( 203,X'S) 
RIDE C   ( 120,X'S) H   (1201,X'S) H   (1202,X'S) H   (1203,X'S) 
RIDE C   ( 202,X'S) H   (2021,X'S) H   (2022,X'S) 
RIDE C   ( 203,X'S) H   (2031,X'S) H   (2032,X'S) 
RIDE C   ( 204,X'S) H   (2041,X'S) H   (2042,X'S) 
RIDE C   ( 205,X'S) H   (2051,X'S) H   (2052,X'S) H   (2053,X'S) 
RIDE C   ( 206,X'S) H   (2061,X'S) H   (2062,X'S) 
RIDE C   ( 207,X'S) H   (2071,X'S) H   (2072,X'S) 
RIDE C   ( 208,X'S) H   (2081,X'S) H   (2082,X'S) 
RIDE C   ( 209,X'S) H   (2091,X'S) H   (2092,X'S) H   (2093,X'S) 
RIDE C   ( 210,X'S) H   (2101,X'S) H   (2102,X'S) 
RIDE C   ( 211,X'S) H   (2111,X'S) H   (2112,X'S) 
RIDE C   ( 212,X'S) H   (2121,X'S) H   (2122,X'S) 
RIDE C   ( 213,X'S) H   (2131,X'S) H   (2132,X'S) H   (2133,X'S) 
RIDE C   ( 214,X'S) H   (2141,X'S) H   (2142,X'S) 
RIDE C   ( 215,X'S) H   (2151,X'S) H   (2152,X'S) 
RIDE C   ( 216,X'S) H   (2161,X'S) H   (2162,X'S) 
RIDE C   ( 217,X'S) H   (2171,X'S) H   (2172,X'S) H   (2173,X'S) 
RIDE C   ( 222,X'S) H   (2221,X'S) H   (2222,X'S) 
RIDE C   ( 223,X'S) H   (2231,X'S) H   (2232,X'S) 
RIDE C   ( 224,X'S) H   (2241,X'S) H   (2242,X'S) 
RIDE C   ( 225,X'S) H   (2251,X'S) H   (2252,X'S) H   (2253,X'S) 
RIDE C   ( 226,X'S) H   (2261,X'S) H   (2262,X'S) 
RIDE C   ( 227,X'S) H   (2271,X'S) H   (2272,X'S) 
RIDE C   ( 228,X'S) H   (2281,X'S) H   (2282,X'S) 
RIDE C   ( 229,X'S) H   (2291,X'S) H   (2292,X'S) H   (2293,X'S) 
RIDE C   ( 230,X'S) H   (2301,X'S) H   (2302,X'S) 
RIDE C   ( 231,X'S) H   (2311,X'S) H   (2312,X'S) 
RIDE C   ( 232,X'S) H   (2321,X'S) H   (2322,X'S) 
RIDE C   ( 233,X'S) H   (2331,X'S) H   (2332,X'S) H   (2333,X'S) 
RIDE C   ( 234,X'S) H   (2341,X'S) H   (2342,X'S) 
RIDE C   ( 235,X'S) H   (2351,X'S) H   (2352,X'S) 
RIDE C   ( 236,X'S) H   (2361,X'S) H   (2362,X'S) 
RIDE C   ( 237,X'S) H   (2371,X'S) H   (2372,X'S) H   (2373,X'S) 
END                                                                             
;


_iucr_refine_instructions_details_restraints 
;
#
# Punched on 06/06/13 at 17:53:01
#
#LIST     16                                                                    
SAME  N(11)  C(12)  C(13)  C(14)  C(15)  C(16)  C(17)  C(18)  AND 
CONT  N(11)  C(12)  C(17)  C(16)  C(15)  C(14)  C(13)  C(18)  AND 
CONT  N(21)  C(22)  C(23)  C(24)  C(25)  C(26)  C(27)  C(28)  AND 
CONT  N(21)  C(22)  C(27)  C(26)  C(25)  C(24)  C(23)  C(28)  AND 
CONT  N(31)  C(32)  C(33)  C(34)  C(35)  C(36)  C(37)  C(38)  AND 
CONT  N(31)  C(32)  C(37)  C(36)  C(35)  C(34)  C(33)  C(38)  AND 
CONT  N(41)  C(42)  C(43)  C(44)  C(45)  C(46)  C(47)  C(48)  AND 
CONT  N(41)  C(42)  C(47)  C(46)  C(45)  C(44)  C(43)  C(48)  AND 
CONT  N(51)  C(52)  C(53)  C(54)  C(55)  C(56)  C(57)  C(58)  AND 
CONT  N(51)  C(52)  C(57)  C(56)  C(55)  C(54)  C(53)  C(58)  AND 
CONT  N(61)  C(62)  C(63)  C(64)  C(65)  C(66)  C(67)  C(68)  AND 
CONT  N(61)  C(62)  C(67)  C(66)  C(65)  C(64)  C(63)  C(68)  AND 
CONT  N(71)  C(72)  C(73)  C(74)  C(75)  C(76)  C(77)  C(78)  AND 
CONT  N(71)  C(72)  C(77)  C(76)  C(75)  C(74)  C(73)  C(78)  AND 
CONT  N(81)  C(82)  C(83)  C(84)  C(85)  C(86)  C(87)  C(88)  AND 
CONT  N(81)  C(82)  C(87)  C(86)  C(85)  C(84)  C(83)  C(88)  AND 
CONT  N(111)  C(112)  C(113)  C(114)  C(115) C(116)  C(117)  C(118)  AND 
CONT  N(111)  C(112)  C(117)  C(116)  C(115) C(114)  C(113)  C(118)  AND 
CONT  N(121)  C(122)  C(123)  C(124)  C(125) C(126)  C(127)  C(128)  AND 
CONT  N(121)  C(122)  C(127)  C(126)  C(125) C(124)  C(123)  C(128)  AND 
CONT  N(131)  C(132)  C(133)  C(134)  C(135) C(136)  C(137)  C(138)  AND 
CONT  N(131)  C(132)  C(137)  C(136)  C(135) C(134)  C(133)  C(138)  AND 
CONT  N(141)  C(142)  C(143)  C(144)  C(145) C(146)  C(147)  C(148)  AND 
CONT  N(141)  C(142)  C(147)  C(146)  C(145) C(144)  C(143)  C(148)  AND 
CONT  N(51)  C(52)  C(53)  C(54)  C(55)  C(56)  C(57)  C(158)  AND 
CONT  N(51)  C(52)  C(57)  C(56)  C(55)  C(54)  C(53)  C(158)  AND 
CONT  N(61)  C(62)  C(63)  C(64)  C(65)  C(66)  C(67)  C(168)  AND 
CONT  N(61)  C(62)  C(67)  C(66)  C(65)  C(64)  C(63)  C(168)  AND 
CONT  N(171)  C(172)  C(173)  C(174)  C(175) C(176)  C(177)  C(178)  AND 
CONT  N(171)  C(172)  C(177)  C(176)  C(175) C(174)  C(173)  C(178)  AND 
CONT  N(181)  C(182)  C(183)  C(184)  C(185) C(186)  C(187)  C(188)  AND 
CONT  N(181)  C(182)  C(187)  C(186)  C(185) C(184)  C(183)  C(188) 
SIMU  0.01   N(11)  C(12)  C(13)  C(14)  C(15)  C(16)  C(17)  C(18)  AND 
CONT  N(11)  C(12)  C(17)  C(16)  C(15)  C(14)  C(13)  C(18)  AND 
CONT  N(21)  C(22)  C(23)  C(24)  C(25)  C(26)  C(27)  C(28)  AND 
CONT  N(21)  C(22)  C(27)  C(26)  C(25)  C(24)  C(23)  C(28)  AND 
CONT  N(31)  C(32)  C(33)  C(34)  C(35)  C(36)  C(37)  C(38)  AND 
CONT  N(31)  C(32)  C(37)  C(36)  C(35)  C(34)  C(33)  C(38)  AND 
CONT  N(41)  C(42)  C(43)  C(44)  C(45)  C(46)  C(47)  C(48)  AND 
CONT  N(41)  C(42)  C(47)  C(46)  C(45)  C(44)  C(43)  C(48)  AND 
CONT  N(51)  C(52)  C(53)  C(54)  C(55)  C(56)  C(57)  C(58)  AND 
CONT  N(51)  C(52)  C(57)  C(56)  C(55)  C(54)  C(53)  C(58)  AND 
CONT  N(61)  C(62)  C(63)  C(64)  C(65)  C(66)  C(67)  C(68)  AND 
CONT  N(61)  C(62)  C(67)  C(66)  C(65)  C(64)  C(63)  C(68)  AND 
CONT  N(71)  C(72)  C(73)  C(74)  C(75)  C(76)  C(77)  C(78)  AND 
CONT  N(71)  C(72)  C(77)  C(76)  C(75)  C(74)  C(73)  C(78)  AND 
CONT  N(81)  C(82)  C(83)  C(84)  C(85)  C(86)  C(87)  C(88)  AND 
CONT  N(81)  C(82)  C(87)  C(86)  C(85)  C(84)  C(83)  C(88)  AND 
CONT  N(111)  C(112)  C(113)  C(114)  C(115) C(116)  C(117)  C(118)  AND 
CONT  N(111)  C(112)  C(117)  C(116)  C(115) C(114)  C(113)  C(118)  AND 
CONT  N(121)  C(122)  C(123)  C(124)  C(125) C(126)  C(127)  C(128)  AND 
CONT  N(121)  C(122)  C(127)  C(126)  C(125) C(124)  C(123)  C(128)  AND 
CONT  N(131)  C(132)  C(133)  C(134)  C(135) C(136)  C(137)  C(138)  AND 
CONT  N(131)  C(132)  C(137)  C(136)  C(135) C(134)  C(133)  C(138)  AND 
CONT  N(141)  C(142)  C(143)  C(144)  C(145) C(146)  C(147)  C(148)  AND 
CONT  N(141)  C(142)  C(147)  C(146)  C(145) C(144)  C(143)  C(148)  AND 
CONT  N(51)  C(52)  C(53)  C(54)  C(55)  C(56)  C(57)  C(158)  AND 
CONT  N(51)  C(52)  C(57)  C(56)  C(55)  C(54)  C(53)  C(158)  AND 
CONT  N(61)  C(62)  C(63)  C(64)  C(65)  C(66)  C(67)  C(168)  AND 
CONT  N(61)  C(62)  C(67)  C(66)  C(65)  C(64)  C(63)  C(168)  AND 
CONT  N(171)  C(172)  C(173)  C(174)  C(175) C(176)  C(177)  C(178)  AND 
CONT  N(171)  C(172)  C(177)  C(176)  C(175) C(174)  C(173)  C(178)  AND 
CONT  N(181)  C(182)  C(183)  C(184)  C(185) C(186)  C(187)  C(188)  AND 
CONT  N(181)  C(182)  C(187)  C(186)  C(185) C(184)  C(183)  C(188) 
DELU  0.01   N(11)  C(12)  C(13)  C(14)  C(15)  C(16)  C(17)  C(18)  AND 
CONT  N(11)  C(12)  C(17)  C(16)  C(15)  C(14)  C(13)  C(18)  AND 
CONT  N(21)  C(22)  C(23)  C(24)  C(25)  C(26)  C(27)  C(28)  AND 
CONT  N(21)  C(22)  C(27)  C(26)  C(25)  C(24)  C(23)  C(28)  AND 
CONT  N(31)  C(32)  C(33)  C(34)  C(35)  C(36)  C(37)  C(38)  AND 
CONT  N(31)  C(32)  C(37)  C(36)  C(35)  C(34)  C(33)  C(38)  AND 
CONT  N(41)  C(42)  C(43)  C(44)  C(45)  C(46)  C(47)  C(48)  AND 
CONT  N(41)  C(42)  C(47)  C(46)  C(45)  C(44)  C(43)  C(48)  AND 
CONT  N(51)  C(52)  C(53)  C(54)  C(55)  C(56)  C(57)  C(58)  AND 
CONT  N(51)  C(52)  C(57)  C(56)  C(55)  C(54)  C(53)  C(58)  AND 
CONT  N(61)  C(62)  C(63)  C(64)  C(65)  C(66)  C(67)  C(68)  AND 
CONT  N(61)  C(62)  C(67)  C(66)  C(65)  C(64)  C(63)  C(68)  AND 
CONT  N(71)  C(72)  C(73)  C(74)  C(75)  C(76)  C(77)  C(78)  AND 
CONT  N(71)  C(72)  C(77)  C(76)  C(75)  C(74)  C(73)  C(78)  AND 
CONT  N(81)  C(82)  C(83)  C(84)  C(85)  C(86)  C(87)  C(88)  AND 
CONT  N(81)  C(82)  C(87)  C(86)  C(85)  C(84)  C(83)  C(88)  AND 
CONT  N(111)  C(112)  C(113)  C(114)  C(115) C(116)  C(117)  C(118)  AND 
CONT  N(111)  C(112)  C(117)  C(116)  C(115) C(114)  C(113)  C(118)  AND 
CONT  N(121)  C(122)  C(123)  C(124)  C(125) C(126)  C(127)  C(128)  AND 
CONT  N(121)  C(122)  C(127)  C(126)  C(125) C(124)  C(123)  C(128)  AND 
CONT  N(131)  C(132)  C(133)  C(134)  C(135) C(136)  C(137)  C(138)  AND 
CONT  N(131)  C(132)  C(137)  C(136)  C(135) C(134)  C(133)  C(138)  AND 
CONT  N(141)  C(142)  C(143)  C(144)  C(145) C(146)  C(147)  C(148)  AND 
CONT  N(141)  C(142)  C(147)  C(146)  C(145) C(144)  C(143)  C(148)  AND 
CONT  N(51)  C(52)  C(53)  C(54)  C(55)  C(56)  C(57)  C(158)  AND 
CONT  N(51)  C(52)  C(57)  C(56)  C(55)  C(54)  C(53)  C(158)  AND 
CONT  N(61)  C(62)  C(63)  C(64)  C(65)  C(66)  C(67)  C(168)  AND 
CONT  N(61)  C(62)  C(67)  C(66)  C(65)  C(64)  C(63)  C(168)  AND 
CONT  N(171)  C(172)  C(173)  C(174)  C(175) C(176)  C(177)  C(178)  AND 
CONT  N(171)  C(172)  C(177)  C(176)  C(175) C(174)  C(173)  C(178)  AND 
CONT  N(181)  C(182)  C(183)  C(184)  C(185) C(186)  C(187)  C(188)  AND 
CONT  N(181)  C(182)  C(187)  C(186)  C(185) C(184)  C(183)  C(188) 
SAME  O(1)  C(1)  N(11)  C(12)  N(21)  C(22)  AND 
CONT  O(1)  C(1)  N(21)  C(22)  N(11)  C(12)  AND 
CONT  O(2)  C(2)  N(31)  C(32)  N(41)  C(42)  AND 
CONT  O(2)  C(2)  N(41)  C(42)  N(31)  C(32)  AND 
CONT  O(4)  C(4)  N(71)  C(72)  N(81)  C(82)  AND 
CONT  O(4)  C(4)  N(81)  C(82)  N(71)  C(72)  AND 
CONT  O(101)  C(101)  N(111)  C(112)  N(121)  C(122)  AND 
CONT  O(101)  C(101)  N(121)  C(122)  N(111)  C(112)  AND 
CONT  O(102)  C(102)  N(131)  C(132)  N(141)  C(142)  AND 
CONT  O(102)  C(102)  N(141)  C(142)  N(131)  C(132)  AND 
CONT  O(104)  C(104)  N(171)  C(172)  N(181)  C(182)  AND 
CONT  O(104)  C(104)  N(181)  C(182)  N(171)  C(172) 
SIMU  0.01  O(1)  C(1)  N(11)  C(12)  N(21)  C(22)  AND 
CONT  O(1)  C(1)  N(21)  C(22)  N(11)  C(12)  AND 
CONT  O(2)  C(2)  N(31)  C(32)  N(41)  C(42)  AND 
CONT  O(2)  C(2)  N(41)  C(42)  N(31)  C(32)  AND 
CONT  O(4)  C(4)  N(71)  C(72)  N(81)  C(82)  AND 
CONT  O(4)  C(4)  N(81)  C(82)  N(71)  C(72)  AND 
CONT  O(101)  C(101)  N(111)  C(112)  N(121)  C(122)  AND 
CONT  O(101)  C(101)  N(121)  C(122)  N(111)  C(112)  AND 
CONT  O(102)  C(102)  N(131)  C(132)  N(141)  C(142)  AND 
CONT  O(102)  C(102)  N(141)  C(142)  N(131)  C(132)  AND 
CONT  O(104)  C(104)  N(171)  C(172)  N(181)  C(182)  AND 
CONT  O(104)  C(104)  N(181)  C(182)  N(171)  C(172) 
DELU  0.01  O(1)  C(1)  N(11)  C(12)  N(21)  C(22)  AND 
CONT  O(1)  C(1)  N(21)  C(22)  N(11)  C(12)  AND 
CONT  O(2)  C(2)  N(31)  C(32)  N(41)  C(42)  AND 
CONT  O(2)  C(2)  N(41)  C(42)  N(31)  C(32)  AND 
CONT  O(4)  C(4)  N(71)  C(72)  N(81)  C(82)  AND 
CONT  O(4)  C(4)  N(81)  C(82)  N(71)  C(72)  AND 
CONT  O(101)  C(101)  N(111)  C(112)  N(121)  C(122)  AND 
CONT  O(101)  C(101)  N(121)  C(122)  N(111)  C(112)  AND 
CONT  O(102)  C(102)  N(131)  C(132)  N(141)  C(142)  AND 
CONT  O(102)  C(102)  N(141)  C(142)  N(131)  C(132)  AND 
CONT  O(104)  C(104)  N(171)  C(172)  N(181)  C(182)  AND 
CONT  O(104)  C(104)  N(181)  C(182)  N(171)  C(172) 
SAME  C(15)  C(18)  C(19)  C(20)  AND 
CONT  C(15)  C(18)  C(20)  C(19)  AND 
CONT  C(25)  C(28)  C(29)  C(30)  AND 
CONT  C(25)  C(28)  C(30)  C(29)  AND 
CONT  C(35)  C(38)  C(39)  C(40)  AND 
CONT  C(35)  C(38)  C(40)  C(39)  AND 
CONT  C(45)  C(48)  C(49)  C(50)  AND 
CONT  C(45)  C(48)  C(50)  C(49)  AND 
CONT  C(55)  C(58)  C(59)  C(60)  AND 
CONT  C(55)  C(58)  C(60)  C(59)  AND 
CONT  C(65)  C(68)  C(69)  C(70)  AND 
CONT  C(65)  C(68)  C(70)  C(69)  AND 
CONT  C(75)  C(78)  C(79)  C(80)  AND 
CONT  C(75)  C(78)  C(80)  C(79)  AND 
CONT  C(85)  C(88)  C(89)  C(90)  AND 
CONT  C(85)  C(88)  C(90)  C(89)  AND 
CONT  C(115)  C(118)  C(119)  C(120)  AND 
CONT  C(115)  C(118)  C(120)  C(119)  AND 
CONT  C(125)  C(128)  C(129)  C(130)  AND 
CONT  C(125)  C(128)  C(130)  C(129)  AND 
CONT  C(135)  C(138)  C(139)  C(140)  AND 
CONT  C(135)  C(138)  C(140)  C(139)  AND 
CONT  C(145)  C(148)  C(149)  C(150)  AND 
CONT  C(145)  C(148)  C(150)  C(149)  AND 
CONT  C(55)  C(158)  C(159)  C(160)  AND 
CONT  C(55)  C(158)  C(160)  C(159)  AND 
CONT  C(65)  C(168)  C(169)  C(170)  AND 
CONT  C(65)  C(168)  C(170)  C(169)  AND 
CONT  C(175)  C(178)  C(179)  C(180)  AND 
CONT  C(175)  C(178)  C(180)  C(179)  AND 
CONT  C(185)  C(188)  C(189)  C(190)  AND 
CONT  C(185)  C(188)  C(190)  C(189) 
SIMU  0.01   C(15)  C(18)  C(19)  C(20)  AND 
CONT  C(15)  C(18)  C(20)  C(19)  AND 
CONT  C(25)  C(28)  C(29)  C(30)  AND 
CONT  C(25)  C(28)  C(30)  C(29)  AND 
CONT  C(35)  C(38)  C(39)  C(40)  AND 
CONT  C(35)  C(38)  C(40)  C(39)  AND 
CONT  C(45)  C(48)  C(49)  C(50)  AND 
CONT  C(45)  C(48)  C(50)  C(49)  AND 
CONT  C(55)  C(58)  C(59)  C(60)  AND 
CONT  C(55)  C(58)  C(60)  C(59)  AND 
CONT  C(65)  C(68)  C(69)  C(70)  AND 
CONT  C(65)  C(68)  C(70)  C(69)  AND 
CONT  C(75)  C(78)  C(79)  C(80)  AND 
CONT  C(75)  C(78)  C(80)  C(79)  AND 
CONT  C(85)  C(88)  C(89)  C(90)  AND 
CONT  C(85)  C(88)  C(90)  C(89)  AND 
CONT  C(115)  C(118)  C(119)  C(120)  AND 
CONT  C(115)  C(118)  C(120)  C(119)  AND 
CONT  C(125)  C(128)  C(129)  C(130)  AND 
CONT  C(125)  C(128)  C(130)  C(129)  AND 
CONT  C(135)  C(138)  C(139)  C(140)  AND 
CONT  C(135)  C(138)  C(140)  C(139)  AND 
CONT  C(145)  C(148)  C(149)  C(150)  AND 
CONT  C(145)  C(148)  C(150)  C(149)  AND 
CONT  C(55)  C(158)  C(159)  C(160)  AND 
CONT  C(55)  C(158)  C(160)  C(159)  AND 
CONT  C(65)  C(168)  C(169)  C(170)  AND 
CONT  C(65)  C(168)  C(170)  C(169)  AND 
CONT  C(175)  C(178)  C(179)  C(180)  AND 
CONT  C(175)  C(178)  C(180)  C(179)  AND 
CONT  C(185)  C(188)  C(189)  C(190)  AND 
CONT  C(185)  C(188)  C(190)  C(189) 
DELU  0.01   C(15)  C(18)  C(19)  C(20)  AND 
CONT  C(15)  C(18)  C(20)  C(19)  AND 
CONT  C(25)  C(28)  C(29)  C(30)  AND 
CONT  C(25)  C(28)  C(30)  C(29)  AND 
CONT  C(35)  C(38)  C(39)  C(40)  AND 
CONT  C(35)  C(38)  C(40)  C(39)  AND 
CONT  C(45)  C(48)  C(49)  C(50)  AND 
CONT  C(45)  C(48)  C(50)  C(49)  AND 
CONT  C(55)  C(58)  C(59)  C(60)  AND 
CONT  C(55)  C(58)  C(60)  C(59)  AND 
CONT  C(65)  C(68)  C(69)  C(70)  AND 
CONT  C(65)  C(68)  C(70)  C(69)  AND 
CONT  C(75)  C(78)  C(79)  C(80)  AND 
CONT  C(75)  C(78)  C(80)  C(79)  AND 
CONT  C(85)  C(88)  C(89)  C(90)  AND 
CONT  C(85)  C(88)  C(90)  C(89)  AND 
CONT  C(115)  C(118)  C(119)  C(120)  AND 
CONT  C(115)  C(118)  C(120)  C(119)  AND 
CONT  C(125)  C(128)  C(129)  C(130)  AND 
CONT  C(125)  C(128)  C(130)  C(129)  AND 
CONT  C(135)  C(138)  C(139)  C(140)  AND 
CONT  C(135)  C(138)  C(140)  C(139)  AND 
CONT  C(145)  C(148)  C(149)  C(150)  AND 
CONT  C(145)  C(148)  C(150)  C(149)  AND 
CONT  C(55)  C(158)  C(159)  C(160)  AND 
CONT  C(55)  C(158)  C(160)  C(159)  AND 
CONT  C(65)  C(168)  C(169)  C(170)  AND 
CONT  C(65)  C(168)  C(170)  C(169)  AND 
CONT  C(175)  C(178)  C(179)  C(180)  AND 
CONT  C(175)  C(178)  C(180)  C(179)  AND 
CONT  C(185)  C(188)  C(189)  C(190)  AND 
CONT  C(185)  C(188)  C(190)  C(189) 
PLANAR  N(11)  C(12)  C(13)  C(14)  C(15)  C(16)  C(17)  C(18) 
PLANAR  N(11)  C(12)  C(17)  C(16)  C(15)  C(14)  C(13)  C(18) 
PLANAR  N(21)  C(22)  C(23)  C(24)  C(25)  C(26)  C(27)  C(28) 
PLANAR  N(21)  C(22)  C(27)  C(26)  C(25)  C(24)  C(23)  C(28) 
PLANAR  N(31)  C(32)  C(33)  C(34)  C(35)  C(36)  C(37)  C(38) 
PLANAR  N(31)  C(32)  C(37)  C(36)  C(35)  C(34)  C(33)  C(38) 
PLANAR  N(41)  C(42)  C(43)  C(44)  C(45)  C(46)  C(47)  C(48) 
PLANAR  N(41)  C(42)  C(47)  C(46)  C(45)  C(44)  C(43)  C(48) 
PLANAR  N(51)  C(52)  C(53)  C(54)  C(55)  C(56)  C(57)  C(58) 
PLANAR  N(51)  C(52)  C(57)  C(56)  C(55)  C(54)  C(53)  C(58) 
PLANAR  N(61)  C(62)  C(63)  C(64)  C(65)  C(66)  C(67)  C(68) 
PLANAR  N(61)  C(62)  C(67)  C(66)  C(65)  C(64)  C(63)  C(68) 
PLANAR  N(71)  C(72)  C(73)  C(74)  C(75)  C(76)  C(77)  C(78) 
PLANAR  N(71)  C(72)  C(77)  C(76)  C(75)  C(74)  C(73)  C(78) 
PLANAR  N(81)  C(82)  C(83)  C(84)  C(85)  C(86)  C(87)  C(88) 
PLANAR  N(81)  C(82)  C(87)  C(86)  C(85)  C(84)  C(83)  C(88) 
PLANAR  N(111)  C(112)  C(113)  C(114)  C(115) C(116)  C(117)  C(118) 
PLANAR  N(111)  C(112)  C(117)  C(116)  C(115) C(114)  C(113)  C(118) 
PLANAR  N(121)  C(122)  C(123)  C(124)  C(125) C(126)  C(127)  C(128) 
PLANAR  N(121)  C(122)  C(127)  C(126)  C(125) C(124)  C(123)  C(128) 
PLANAR  N(131)  C(132)  C(133)  C(134)  C(135) C(136)  C(137)  C(138) 
PLANAR  N(131)  C(132)  C(137)  C(136)  C(135) C(134)  C(133)  C(138) 
PLANAR  N(141)  C(142)  C(143)  C(144)  C(145) C(146)  C(147)  C(148) 
PLANAR  N(141)  C(142)  C(147)  C(146)  C(145) C(144)  C(143)  C(148) 
PLANAR  N(51)  C(52)  C(53)  C(54)  C(55)  C(56)  C(57)  C(158) 
PLANAR  N(51)  C(52)  C(57)  C(56)  C(55)  C(54)  C(53)  C(158) 
PLANAR  N(61)  C(62)  C(63)  C(64)  C(65)  C(66)  C(67)  C(168) 
PLANAR  N(61)  C(62)  C(67)  C(66)  C(65)  C(64)  C(63)  C(168) 
PLANAR  N(171)  C(172)  C(173)  C(174)  C(175) C(176)  C(177)  C(178) 
PLANAR  N(171)  C(172)  C(177)  C(176)  C(175) C(174)  C(173)  C(178) 
PLANAR  N(181)  C(182)  C(183)  C(184)  C(185) C(186)  C(187)  C(188) 
PLANAR  N(181)  C(182)  C(187)  C(186)  C(185) C(184)  C(183)  C(188) 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;

# Manually omitted reflections

loop_
_oxford_refln_omitted_index_h
_oxford_refln_omitted_index_k
_oxford_refln_omitted_index_l
_oxford_refln_omitted_flag
_oxford_refln_omitted_details
-8 5 2 x .
-2 6 7 x .
-6 8 1 x .
-6 5 7 x .
-5 5 8 x .
3 5 1 x .
-6 7 5 x .
-1 6 8 x .
####################################################################### 
# 
# 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_complex11
_database_code_depnum_ccdc_archive 'CCDC 1483405'
_audit_update_record             
;
2017-01-16 deposited with the CCDC.	2023-07-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C192 H246 Cu4 F24 N41 Na O72 Rh8 S8'
_chemical_formula_weight         6093.19

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'
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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh 0.0927 3.6045 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.1353 0.1239 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'C 2/m'
_space_group_name_Hall           '-C 2y'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'

_cell_length_a                   22.6125(9)
_cell_length_b                   27.8441(9)
_cell_length_c                   20.3747(7)
_cell_angle_alpha                90
_cell_angle_beta                 100.896(2)
_cell_angle_gamma                90
_cell_volume                     12597.2(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.606
_exptl_crystal_F_000             6184
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.240
_exptl_absorpt_coefficient_mu    6.026
_shelx_estimated_absorpt_T_min   0.234
_shelx_estimated_absorpt_T_max   0.326
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            101888
_diffrn_reflns_av_unetI/netI     0.0416
_diffrn_reflns_av_R_equivalents  0.0910
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.208
_diffrn_reflns_theta_max         67.985
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             11743
_reflns_number_gt                9677
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1875P)²+33.9635P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11743
_refine_ls_number_parameters     737
_refine_ls_number_restraints     141
_refine_ls_R_factor_all          0.0994
_refine_ls_R_factor_gt           0.0907
_refine_ls_wR_factor_ref         0.2829
_refine_ls_wR_factor_gt          0.2710
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.29908(2) 0.11263(2) 0.41306(2) 0.0605(2) Uani 1 1 d . . . . .
Rh2 Rh 0.28484(3) 0.11056(2) 0.92015(3) 0.0721(2) Uani 1 1 d . . . . .
Cu1 Cu 0.28752(4) 0.11419(3) 0.65668(5) 0.0619(3) Uani 1 1 d . . . . .
Na1 Na 0.2357(3) 0.0000 0.6565(3) 0.0520(13) Uani 0.5 2 d S T P . .
N1 N 0.2891(2) 0.0385(2) 0.4255(2) 0.0562(11) Uani 1 1 d . . . . .
N2 N 0.2939(3) 0.0000 0.3883(3) 0.0627(18) Uani 1 2 d S T P . .
N3 N 0.2958(2) 0.0379(2) 0.9048(3) 0.0664(13) Uani 1 1 d . . . . .
N4 N 0.2997(4) 0.0000 0.9450(4) 0.071(2) Uani 1 2 d S T P . .
N5 N 0.2052(2) 0.1212(2) 0.3929(3) 0.0670(14) Uani 1 1 d . . . . .
N6 N 0.1116(3) 0.1236(3) 0.3414(4) 0.0789(17) Uani 1 1 d . . . . .
N7 N -0.0974(3) 0.0925(3) 0.1483(4) 0.0902(19) Uani 1 1 d . . . . .
C15 C -0.1619(4) 0.0680(4) 0.0605(6) 0.110(3) Uani 1 1 d . . . . .
H15 H -0.1793 0.0531 0.0194 0.132 Uiso 1 1 calc R U . . .
N9 N 0.2027(2) 0.1355(2) 0.6406(3) 0.0631(12) Uani 1 1 d . . . . .
N10 N 0.1087(2) 0.1506(2) 0.5948(3) 0.0656(13) Uani 1 1 d . . . . .
N11 N 0.3308(3) 0.2061(3) 0.6772(4) 0.0902(19) Uani 1 1 d . . . . .
N12 N 0.1121(14) 0.0000 0.6337(14) 0.158(12) Uani 0.5 2 d DS TU P . .
O1 O 0.2868(2) 0.10677(16) 0.5132(2) 0.0623(10) Uani 1 1 d . . . . .
O2 O 0.27068(18) 0.05748(16) 0.59256(19) 0.0609(10) Uani 1 1 d . . . . .
O3 O 0.2794(2) 0.10695(17) 0.8158(2) 0.0703(12) Uani 1 1 d . . . . .
O4 O 0.2799(2) 0.05691(18) 0.7301(2) 0.0723(12) Uani 1 1 d . . . . .
O5 O 0.3150(2) 0.1726(2) 0.7126(3) 0.0863(15) Uani 1 1 d . . . . .
O6 O 0.3204(4) 0.2014(3) 0.6175(4) 0.118(2) Uani 1 1 d . . . . .
O7 O 0.3571(4) 0.2407(3) 0.7083(5) 0.135(3) Uani 1 1 d . . . . .
O8 O 0.3713(6) 0.2700(4) 0.1986(7) 0.213(6) Uani 1 1 d D . . . .
O9 O 0.3327(5) 0.1999(4) 0.1468(7) 0.210(6) Uani 1 1 d . . . . .
O10 O 0.4017(9) 0.2007(9) 0.2491(9) 0.321(12) Uani 1 1 d . . . . .
O14 O 0.1377(10) 0.0000 0.5824(14) 0.149(8) Uani 0.5 2 d DS TU P . .
O15 O 0.1404(8) 0.0000 0.6901(12) 0.137(7) Uani 0.5 2 d DS TU P . .
O16 O 0.0534(11) 0.0000 0.6220(14) 0.152(9) Uani 0.5 2 d DS TU P . .
O17 O 0.3740(2) 0.0993(2) 0.6633(3) 0.0943(17) Uani 1 1 d D . . . .
O18 O 0.3299(6) 0.0000 0.6767(6) 0.077(4) Uani 0.5 2 d S T P . .
S1 S 0.38184(19) 0.22261(16) 0.1856(2) 0.1487(13) Uani 1 1 d D . . . .
F1 F 0.4924(5) 0.2404(5) 0.1698(6) 0.234(6) Uani 1 1 d D . . . .
F2 F 0.4475(10) 0.1777(9) 0.1287(16) 0.419(15) Uani 1 1 d D U . . .
F3 F 0.4253(10) 0.2465(13) 0.0835(9) 0.55(3) Uani 1 1 d D . . . .
C1 C 0.2812(2) 0.0246(2) 0.4873(3) 0.0538(12) Uani 1 1 d . . . . .
C2 C 0.2795(2) 0.0646(2) 0.5344(3) 0.0544(12) Uani 1 1 d . . . . .
C3 C 0.2897(3) 0.0249(2) 0.8396(3) 0.0615(14) Uani 1 1 d . . . . .
C4 C 0.2829(3) 0.0642(3) 0.7922(3) 0.0631(15) Uani 1 1 d . . . . .
C5 C 0.1663(3) 0.1048(3) 0.3426(4) 0.0704(18) Uani 1 1 d . . . . .
H5 H 0.1755 0.0824 0.3108 0.085 Uiso 1 1 calc R U . . .
C6 C 0.1176(4) 0.1546(4) 0.3953(4) 0.090(2) Uani 1 1 d . . . . .
H6 H 0.0871 0.1740 0.4080 0.108 Uiso 1 1 calc R U . . .
C7 C 0.1759(3) 0.1516(3) 0.4261(4) 0.0764(18) Uani 1 1 d . . . . .
H7 H 0.1934 0.1685 0.4654 0.092 Uiso 1 1 calc R U . . .
C8 C 0.0584(4) 0.1154(3) 0.2925(5) 0.084(2) Uani 1 1 d . . . . .
C9 C 0.0157(5) 0.1505(4) 0.2746(5) 0.102(3) Uani 1 1 d . . . . .
H9 H 0.0215 0.1807 0.2965 0.122 Uiso 1 1 calc R U . . .
C10 C -0.0338(5) 0.1441(4) 0.2275(5) 0.104(3) Uani 1 1 d . . . . .
H10 H -0.0612 0.1698 0.2149 0.124 Uiso 1 1 calc R U . . .
C11 C -0.0442(3) 0.1012(4) 0.1986(5) 0.093(3) Uani 1 1 d . . . . .
C12 C -0.0024(7) 0.0662(6) 0.2156(15) 0.271(15) Uani 1 1 d . . . . .
H12 H -0.0117 0.0346 0.1994 0.325 Uiso 1 1 calc R U . . .
C13 C 0.0506(6) 0.0742(5) 0.2536(10) 0.175(7) Uani 1 1 d . . . . .
H13 H 0.0829 0.0522 0.2543 0.210 Uiso 1 1 calc R U . . .
C14 C -0.1029(4) 0.0672(4) 0.0889(6) 0.120(4) Uani 1 1 d . . . . .
H14 H -0.0714 0.0522 0.0716 0.144 Uiso 1 1 calc R U . . .
N8 N -0.1927(3) 0.0937(2) 0.1003(3) 0.0729(15) Uani 1 1 d . . . . .
C16 C -0.1526(3) 0.1092(3) 0.1516(4) 0.0723(19) Uani 1 1 d . . . . .
H16 H -0.1615 0.1294 0.1860 0.087 Uiso 1 1 calc R U . . .
C17 C 0.1583(3) 0.1246(3) 0.5910(3) 0.0652(15) Uani 1 1 d . . . . .
H17 H 0.1608 0.1017 0.5572 0.078 Uiso 1 1 calc R U . . .
C18 C 0.1223(3) 0.1785(3) 0.6503(3) 0.0702(16) Uani 1 1 d . . . . .
H18 H 0.0958 0.2003 0.6660 0.084 Uiso 1 1 calc R U . . .
C19 C 0.1796(3) 0.1697(3) 0.6789(3) 0.0691(16) Uani 1 1 d . . . . .
H19 H 0.2009 0.1843 0.7185 0.083 Uiso 1 1 calc R U . . .
C20 C 0.0272(4) 0.1069(3) 0.5228(5) 0.093(3) Uani 1 1 d . . . . .
H20 H 0.0461 0.0773 0.5372 0.111 Uiso 1 1 calc R U . . .
C21 C 0.0537(3) 0.1497(3) 0.5471(3) 0.0643(15) Uani 1 1 d . . . . .
C22 C 0.0264(3) 0.1924(3) 0.5241(4) 0.0744(18) Uani 1 1 d . . . . .
H22 H 0.0436 0.2220 0.5414 0.089 Uiso 1 1 calc R U . . .
C23 C 0.3131(3) 0.1664(3) 0.3414(4) 0.082(2) Uani 1 1 d . . . . .
C24 C 0.3356(3) 0.1832(3) 0.4092(4) 0.0793(19) Uani 1 1 d . . . . .
C25 C 0.3824(3) 0.1521(3) 0.4378(4) 0.0752(19) Uani 1 1 d . . . . .
C26 C 0.3881(3) 0.1139(3) 0.3901(4) 0.077(2) Uani 1 1 d . . . . .
C27 C 0.3444(3) 0.1224(3) 0.3319(4) 0.079(2) Uani 1 1 d . . . . .
C28 C 0.2639(4) 0.1897(4) 0.2926(5) 0.106(3) Uani 1 1 d . . . . .
H28A H 0.2813 0.2128 0.2654 0.159 Uiso 1 1 calc R U . . .
H28B H 0.2365 0.2064 0.3169 0.159 Uiso 1 1 calc R U . . .
H28C H 0.2416 0.1651 0.2636 0.159 Uiso 1 1 calc R U . . .
C29 C 0.3151(4) 0.2271(3) 0.4409(5) 0.092(2) Uani 1 1 d . . . . .
H29A H 0.3129 0.2201 0.4875 0.138 Uiso 1 1 calc R U . . .
H29B H 0.2752 0.2366 0.4166 0.138 Uiso 1 1 calc R U . . .
H29C H 0.3437 0.2533 0.4394 0.138 Uiso 1 1 calc R U . . .
C30 C 0.4172(4) 0.1553(4) 0.5080(4) 0.091(2) Uani 1 1 d . . . . .
H30A H 0.4420 0.1264 0.5183 0.136 Uiso 1 1 calc R U . . .
H30B H 0.3891 0.1577 0.5391 0.136 Uiso 1 1 calc R U . . .
H30C H 0.4431 0.1837 0.5124 0.136 Uiso 1 1 calc R U . . .
C31 C 0.4312(3) 0.0732(3) 0.3994(5) 0.093(2) Uani 1 1 d . . . . .
H31A H 0.4672 0.0820 0.3819 0.139 Uiso 1 1 calc R U . . .
H31B H 0.4122 0.0450 0.3754 0.139 Uiso 1 1 calc R U . . .
H31C H 0.4426 0.0658 0.4471 0.139 Uiso 1 1 calc R U . . .
C32 C 0.3350(5) 0.0939(4) 0.2689(4) 0.105(3) Uani 1 1 d . . . . .
H32A H 0.3661 0.1022 0.2433 0.158 Uiso 1 1 calc R U . . .
H32B H 0.2952 0.1012 0.2423 0.158 Uiso 1 1 calc R U . . .
H32C H 0.3374 0.0596 0.2797 0.158 Uiso 1 1 calc R U . . .
C33 C 0.3699(4) 0.1530(2) 0.9398(4) 0.097(3) Uani 0.46(3) 1 d G U P A 1
C34 C 0.3174(4) 0.18102(19) 0.9352(2) 0.084(2) Uani 0.46(3) 1 d G U P A 1
C35 C 0.2862(6) 0.1652(3) 0.9848(3) 0.072(5) Uani 0.46(3) 1 d G U P A 1
C36 C 0.3193(7) 0.1274(3) 1.0200(3) 0.068(5) Uani 0.46(3) 1 d G U P A 1
C37 C 0.3711(6) 0.1198(3) 0.9923(5) 0.086(6) Uani 0.46(3) 1 d G U P A 1
C38 C 0.4163(3) 0.1576(3) 0.8966(7) 0.158(7) Uani 0.46(3) 1 d G U P A 1
H38A H 0.3968 0.1673 0.8515 0.237 Uiso 0.46(3) 1 calc R U P A 1
H38B H 0.4365 0.1266 0.8945 0.237 Uiso 0.46(3) 1 calc R U P A 1
H38C H 0.4461 0.1819 0.9156 0.237 Uiso 0.46(3) 1 calc R U P A 1
C39 C 0.2982(3) 0.2207(2) 0.8861(4) 0.107(3) Uani 0.46(3) 1 d G U P A 1
H39A H 0.3262 0.2477 0.8962 0.161 Uiso 0.46(3) 1 calc R U P A 1
H39B H 0.2575 0.2312 0.8893 0.161 Uiso 0.46(3) 1 calc R U P A 1
H39C H 0.2984 0.2090 0.8408 0.161 Uiso 0.46(3) 1 calc R U P A 1
C40 C 0.2279(7) 0.1851(4) 0.9977(6) 0.107(8) Uani 0.46(3) 1 d G U P A 1
H40A H 0.2071 0.2021 0.9578 0.160 Uiso 0.46(3) 1 calc R U P A 1
H40B H 0.2360 0.2074 1.0355 0.160 Uiso 0.46(3) 1 calc R U P A 1
H40C H 0.2025 0.1587 1.0081 0.160 Uiso 0.46(3) 1 calc R U P A 1
C41 C 0.3025(10) 0.1000(5) 1.0771(4) 0.116(9) Uani 0.46(3) 1 d G U P A 1
H41A H 0.3260 0.0703 1.0841 0.174 Uiso 0.46(3) 1 calc R U P A 1
H41B H 0.2595 0.0923 1.0668 0.174 Uiso 0.46(3) 1 calc R U P A 1
H41C H 0.3110 0.1196 1.1177 0.174 Uiso 0.46(3) 1 calc R U P A 1
C42 C 0.4190(7) 0.0830(3) 1.0146(9) 0.123(10) Uani 0.46(3) 1 d G U P A 1
H42A H 0.4363 0.0727 0.9763 0.184 Uiso 0.46(3) 1 calc R U P A 1
H42B H 0.4013 0.0553 1.0334 0.184 Uiso 0.46(3) 1 calc R U P A 1
H42C H 0.4506 0.0970 1.0488 0.184 Uiso 0.46(3) 1 calc R U P A 1
C33' C 0.3581(4) 0.15454(19) 0.9512(3) 0.097(3) Uani 0.54(3) 1 d G . P A 2
C34' C 0.3069(4) 0.1849(2) 0.9316(3) 0.084(2) Uani 0.54(3) 1 d G . P A 2
C35' C 0.2655(6) 0.1754(3) 0.9751(4) 0.076(5) Uani 0.54(3) 1 d G U P A 2
C36' C 0.2912(8) 0.1392(4) 1.0215(2) 0.087(5) Uani 0.54(3) 1 d G U P A 2
C37' C 0.3484(6) 0.1263(3) 1.0067(4) 0.101(7) Uani 0.54(3) 1 d G U P A 2
C38' C 0.4132(3) 0.1526(3) 0.9186(7) 0.158(7) Uani 0.54(3) 1 d G . P A 2
H38D H 0.4456 0.1719 0.9448 0.237 Uiso 0.54(3) 1 calc R U P A 2
H38E H 0.4029 0.1655 0.8731 0.237 Uiso 0.54(3) 1 calc R U P A 2
H38F H 0.4266 0.1192 0.9169 0.237 Uiso 0.54(3) 1 calc R U P A 2
C39' C 0.2979(3) 0.2209(3) 0.8746(4) 0.107(3) Uani 0.54(3) 1 d G . P A 2
H39D H 0.3167 0.2515 0.8906 0.161 Uiso 0.54(3) 1 calc R U P A 2
H39E H 0.2547 0.2258 0.8582 0.161 Uiso 0.54(3) 1 calc R U P A 2
H39F H 0.3165 0.2086 0.8382 0.161 Uiso 0.54(3) 1 calc R U P A 2
C40' C 0.2049(6) 0.1996(5) 0.9724(8) 0.116(8) Uani 0.54(3) 1 d G U P A 2
H40D H 0.2046 0.2160 1.0149 0.174 Uiso 0.54(3) 1 calc R U P A 2
H40E H 0.1730 0.1754 0.9648 0.174 Uiso 0.54(3) 1 calc R U P A 2
H40F H 0.1981 0.2231 0.9359 0.174 Uiso 0.54(3) 1 calc R U P A 2
C41' C 0.2627(11) 0.1182(6) 1.0769(4) 0.130(9) Uani 0.54(3) 1 d G U P A 2
H41D H 0.2912 0.1204 1.1195 0.195 Uiso 0.54(3) 1 calc R U P A 2
H41E H 0.2525 0.0844 1.0669 0.195 Uiso 0.54(3) 1 calc R U P A 2
H41F H 0.2261 0.1361 1.0800 0.195 Uiso 0.54(3) 1 calc R U P A 2
C42' C 0.3914(8) 0.0891(4) 1.0436(7) 0.189(15) Uani 0.54(3) 1 d G U P A 2
H42D H 0.3684 0.0640 1.0613 0.283 Uiso 0.54(3) 1 calc R U P A 2
H42E H 0.4188 0.1046 1.0806 0.283 Uiso 0.54(3) 1 calc R U P A 2
H42F H 0.4148 0.0747 1.0128 0.283 Uiso 0.54(3) 1 calc R U P A 2
C43 C 0.4378(8) 0.2231(9) 0.1410(14) 0.40(3) Uani 1 1 d D . . . .
C45 C 0.4210(9) 0.1088(10) 0.7178(10) 0.241(13) Uani 1 1 d D . . . .
H45A H 0.4148 0.0900 0.7566 0.362 Uiso 1 1 calc R U . . .
H45B H 0.4213 0.1431 0.7287 0.362 Uiso 1 1 calc R U . . .
H45C H 0.4596 0.0999 0.7059 0.362 Uiso 1 1 calc R U . . .
C46 C 0.9761(7) 0.2725(11) 0.6444(9) 0.232(12) Uani 1 1 d D . . . .
H46A H 0.9742 0.2496 0.6803 0.348 Uiso 1 1 calc R U . . .
H46B H 0.9547 0.2594 0.6018 0.348 Uiso 1 1 calc R U . . .
H46C H 0.9572 0.3028 0.6537 0.348 Uiso 1 1 calc R U . . .
O19 O 1.0339(6) 0.2806(5) 0.6404(8) 0.220(6) Uani 1 1 d D . . . .
H19A H 1.0391 0.2745 0.6016 0.330 Uiso 1 1 calc R 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 N1 2.097(6) . ?
Rh1 N5 2.098(5) . ?
Rh1 O1 2.117(5) . ?
Rh1 C27 2.121(7) . ?
Rh1 C24 2.140(8) . ?
Rh1 C26 2.152(7) . ?
Rh1 C23 2.156(7) . ?
Rh1 C25 2.156(7) . ?
Rh2 C35 2.008(6) . ?
Rh2 C33' 2.061(6) . ?
Rh2 N3 2.071(6) . ?
Rh2 C36 2.091(5) . ?
Rh2 C34 2.098(4) . ?
Rh2 N8 2.100(6) 2_556 ?
Rh2 C37' 2.101(5) . ?
Rh2 O3 2.109(5) . ?
Rh2 C34' 2.132(5) . ?
Rh2 C36' 2.194(6) . ?
Rh2 C35' 2.212(8) . ?
Rh2 C37 2.224(7) . ?
Cu1 N9 1.976(5) . ?
Cu1 O17 1.979(6) . ?
Cu1 O5 2.015(6) . ?
Cu1 O2 2.039(4) . ?
Cu1 O4 2.216(5) . ?
Cu1 Na1 3.389(2) . ?
Na1 O18 2.093(16) . ?
Na1 O4 2.278(6) . ?
Na1 O4 2.278(6) 6 ?
Na1 O2 2.297(6) . ?
Na1 O2 2.297(6) 6 ?
Na1 O15 2.38(2) . ?
Na1 O14 2.43(3) . ?
Na1 N12 2.75(3) . ?
Na1 Cu1 3.389(2) 6 ?
N1 N2 1.329(6) . ?
N1 C1 1.361(7) . ?
N2 N1 1.329(6) 6 ?
N3 N4 1.327(7) . ?
N3 C3 1.359(8) . ?
N4 N3 1.327(7) 6 ?
N5 C5 1.301(10) . ?
N5 C7 1.335(9) . ?
N6 C5 1.339(9) . ?
N6 C6 1.383(11) . ?
N6 C8 1.428(11) . ?
N7 C16 1.346(10) . ?
N7 C14 1.387(13) . ?
N7 C11 1.445(10) . ?
C15 C14 1.350(13) . ?
C15 N8 1.367(11) . ?
N9 C17 1.320(8) . ?
N9 C19 1.391(9) . ?
N10 C17 1.347(9) . ?
N10 C18 1.358(8) . ?
N10 C21 1.427(8) . ?
N11 O6 1.202(10) . ?
N11 O7 1.242(10) . ?
N11 O5 1.272(9) . ?
N12 O15 1.21(2) . ?
N12 O14 1.29(2) . ?
N12 O16 1.30(2) . ?
O1 C2 1.272(7) . ?
O2 C2 1.254(7) . ?
O3 C4 1.291(8) . ?
O4 C4 1.270(7) . ?
O8 S1 1.375(11) . ?
O9 S1 1.389(10) . ?
O10 S1 1.424(17) . ?
O17 C45 1.409(17) . ?
S1 C43 1.69(3) . ?
F1 C43 1.352(15) . ?
F2 C43 1.313(18) . ?
F3 C43 1.32(2) . ?
C1 C1 1.368(12) 6 ?
C1 C2 1.476(8) . ?
C3 C3 1.388(14) 6 ?
C3 C4 1.448(9) . ?
C6 C7 1.352(11) . ?
C8 C9 1.374(12) . ?
C8 C13 1.387(16) . ?
C9 C10 1.342(15) . ?
C10 C11 1.332(14) . ?
C11 C12 1.357(16) . ?
C12 C13 1.316(17) . ?
N8 C16 1.319(10) . ?
N8 Rh2 2.100(6) 2_556 ?
C18 C19 1.340(10) . ?
C20 C21 1.381(10) . ?
C20 C20 1.393(16) 2_556 ?
C21 C22 1.380(10) . ?
C22 C22 1.395(14) 2_556 ?
C23 C27 1.447(12) . ?
C23 C24 1.456(12) . ?
C23 C28 1.492(11) . ?
C24 C25 1.407(11) . ?
C24 C29 1.496(12) . ?
C25 C26 1.464(12) . ?
C25 C30 1.498(11) . ?
C26 C27 1.412(11) . ?
C26 C31 1.481(11) . ?
C27 C32 1.490(12) . ?
C33 C37 1.409(3) . ?
C33 C34 1.409(3) . ?
C33 C38 1.497(3) . ?
C34 C35 1.409(3) . ?
C34 C39 1.498(3) . ?
C35 C36 1.409(3) . ?
C35 C40 1.497(3) . ?
C36 C37 1.409(3) . ?
C36 C41 1.498(3) . ?
C37 C42 1.497(3) . ?
C33' C34' 1.429(3) . ?
C33' C37' 1.429(3) . ?
C33' C38' 1.519(3) . ?
C34' C35' 1.429(3) . ?
C34' C39' 1.519(3) . ?
C35' C36' 1.429(3) . ?
C35' C40' 1.519(3) . ?
C36' C37' 1.429(3) . ?
C36' C41' 1.519(3) . ?
C37' C42' 1.519(3) . ?
C46 O19 1.344(17) . ?

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
N1 Rh1 N5 90.4(2) . . ?
N1 Rh1 O1 76.77(18) . . ?
N5 Rh1 O1 83.44(19) . . ?
N1 Rh1 C27 107.4(3) . . ?
N5 Rh1 C27 116.9(3) . . ?
O1 Rh1 C27 158.7(3) . . ?
N1 Rh1 C24 163.7(2) . . ?
N5 Rh1 C24 105.7(3) . . ?
O1 Rh1 C24 103.2(2) . . ?
C27 Rh1 C24 66.8(3) . . ?
N1 Rh1 C26 99.7(2) . . ?
N5 Rh1 C26 155.4(3) . . ?
O1 Rh1 C26 120.6(3) . . ?
C27 Rh1 C26 38.6(3) . . ?
C24 Rh1 C26 66.0(3) . . ?
N1 Rh1 C23 143.0(3) . . ?
N5 Rh1 C23 93.5(3) . . ?
O1 Rh1 C23 140.3(3) . . ?
C27 Rh1 C23 39.5(3) . . ?
C24 Rh1 C23 39.6(3) . . ?
C26 Rh1 C23 65.0(3) . . ?
N1 Rh1 C25 125.6(3) . . ?
N5 Rh1 C25 142.6(3) . . ?
O1 Rh1 C25 94.7(2) . . ?
C27 Rh1 C25 65.6(3) . . ?
C24 Rh1 C25 38.2(3) . . ?
C26 Rh1 C25 39.7(3) . . ?
C23 Rh1 C25 64.6(3) . . ?
C35 Rh2 N3 148.5(3) . . ?
C33' Rh2 N3 121.0(3) . . ?
C35 Rh2 C36 40.14(11) . . ?
N3 Rh2 C36 109.4(4) . . ?
C35 Rh2 C34 40.05(10) . . ?
N3 Rh2 C34 152.6(3) . . ?
C36 Rh2 C34 65.93(16) . . ?
C35 Rh2 N8 101.0(4) . 2_556 ?
C33' Rh2 N8 154.7(3) . 2_556 ?
N3 Rh2 N8 83.9(2) . 2_556 ?
C36 Rh2 N8 114.6(5) . 2_556 ?
C34 Rh2 N8 123.1(3) . 2_556 ?
C33' Rh2 C37' 40.14(13) . . ?
N3 Rh2 C37' 104.4(3) . . ?
N8 Rh2 C37' 135.2(5) 2_556 . ?
C35 Rh2 O3 133.5(3) . . ?
C33' Rh2 O3 103.2(3) . . ?
N3 Rh2 O3 77.7(2) . . ?
C36 Rh2 O3 158.8(4) . . ?
C34 Rh2 O3 98.26(18) . . ?
N8 Rh2 O3 85.6(2) 2_556 . ?
C37' Rh2 O3 139.2(4) . . ?
C33' Rh2 C34' 39.80(11) . . ?
N3 Rh2 C34' 159.0(3) . . ?
N8 Rh2 C34' 116.2(3) 2_556 . ?
C37' Rh2 C34' 66.21(16) . . ?
O3 Rh2 C34' 97.16(19) . . ?
C33' Rh2 C36' 65.74(16) . . ?
N3 Rh2 C36' 120.6(3) . . ?
N8 Rh2 C36' 98.9(4) 2_556 . ?
C37' Rh2 C36' 38.79(10) . . ?
O3 Rh2 C36' 161.4(3) . . ?
C34' Rh2 C36' 64.60(16) . . ?
C33' Rh2 C35' 65.40(15) . . ?
N3 Rh2 C35' 156.3(3) . . ?
N8 Rh2 C35' 90.0(3) 2_556 . ?
C37' Rh2 C35' 64.77(16) . . ?
O3 Rh2 C35' 124.7(3) . . ?
C34' Rh2 C35' 38.36(11) . . ?
C36' Rh2 C35' 37.84(12) . . ?
C35 Rh2 C37 64.93(17) . . ?
N3 Rh2 C37 95.6(3) . . ?
C36 Rh2 C37 37.95(12) . . ?
C34 Rh2 C37 63.57(19) . . ?
N8 Rh2 C37 150.5(4) 2_556 . ?
O3 Rh2 C37 123.3(4) . . ?
N9 Cu1 O17 172.1(3) . . ?
N9 Cu1 O5 92.1(2) . . ?
O17 Cu1 O5 86.3(2) . . ?
N9 Cu1 O2 93.97(19) . . ?
O17 Cu1 O2 86.8(2) . . ?
O5 Cu1 O2 171.0(2) . . ?
N9 Cu1 O4 97.5(2) . . ?
O17 Cu1 O4 90.3(2) . . ?
O5 Cu1 O4 104.7(2) . . ?
O2 Cu1 O4 81.16(17) . . ?
N9 Cu1 Na1 87.55(19) . . ?
O17 Cu1 Na1 98.1(2) . . ?
O5 Cu1 Na1 145.8(2) . . ?
O2 Cu1 Na1 41.42(14) . . ?
O4 Cu1 Na1 41.76(15) . . ?
O18 Na1 O4 64.4(3) . . ?
O18 Na1 O4 64.4(3) . 6 ?
O4 Na1 O4 88.1(3) . 6 ?
O18 Na1 O2 70.4(3) . . ?
O4 Na1 O2 74.55(18) . . ?
O4 Na1 O2 134.6(3) 6 . ?
O18 Na1 O2 70.4(3) . 6 ?
O4 Na1 O2 134.6(3) . 6 ?
O4 Na1 O2 74.55(18) 6 6 ?
O2 Na1 O2 88.3(3) . 6 ?
O18 Na1 O15 152.5(7) . . ?
O4 Na1 O15 96.8(4) . . ?
O4 Na1 O15 96.8(4) 6 . ?
O2 Na1 O15 126.2(3) . . ?
O2 Na1 O15 126.2(4) 6 . ?
O18 Na1 O14 153.5(7) . . ?
O4 Na1 O14 130.0(3) . . ?
O4 Na1 O14 130.0(3) 6 . ?
O2 Na1 O14 91.1(5) . . ?
O2 Na1 O14 91.1(5) 6 . ?
O15 Na1 O14 54.0(7) . . ?
O18 Na1 N12 178.5(7) . . ?
O4 Na1 N12 114.7(4) . . ?
O4 Na1 N12 114.7(4) 6 . ?
O2 Na1 N12 110.7(5) . . ?
O2 Na1 N12 110.7(5) 6 . ?
O15 Na1 N12 26.0(6) . . ?
O14 Na1 N12 28.0(6) . . ?
O18 Na1 Cu1 70.15(10) . . ?
O4 Na1 Cu1 40.38(12) . . ?
O4 Na1 Cu1 122.9(3) 6 . ?
O2 Na1 Cu1 35.95(11) . . ?
O2 Na1 Cu1 119.9(2) 6 . ?
O15 Na1 Cu1 109.37(11) . . ?
O14 Na1 Cu1 105.94(17) . . ?
N12 Na1 Cu1 109.95(11) . . ?
O18 Na1 Cu1 70.15(10) . 6 ?
O4 Na1 Cu1 122.9(3) . 6 ?
O4 Na1 Cu1 40.38(12) 6 6 ?
O2 Na1 Cu1 119.9(2) . 6 ?
O2 Na1 Cu1 35.95(11) 6 6 ?
O15 Na1 Cu1 109.37(11) . 6 ?
O14 Na1 Cu1 105.94(17) . 6 ?
N12 Na1 Cu1 109.95(11) . 6 ?
Cu1 Na1 Cu1 139.5(2) . 6 ?
N2 N1 C1 109.7(5) . . ?
N2 N1 Rh1 134.7(4) . . ?
C1 N1 Rh1 115.3(4) . . ?
N1 N2 N1 107.6(6) . 6 ?
N4 N3 C3 112.1(6) . . ?
N4 N3 Rh2 132.8(4) . . ?
C3 N3 Rh2 114.4(5) . . ?
N3 N4 N3 105.1(7) . 6 ?
C5 N5 C7 107.1(6) . . ?
C5 N5 Rh1 128.6(5) . . ?
C7 N5 Rh1 123.6(5) . . ?
C5 N6 C6 106.2(7) . . ?
C5 N6 C8 127.1(7) . . ?
C6 N6 C8 126.7(7) . . ?
C16 N7 C14 106.7(7) . . ?
C16 N7 C11 124.3(8) . . ?
C14 N7 C11 129.1(7) . . ?
C14 C15 N8 109.1(9) . . ?
C17 N9 C19 106.0(6) . . ?
C17 N9 Cu1 129.2(5) . . ?
C19 N9 Cu1 124.6(4) . . ?
C17 N10 C18 107.2(5) . . ?
C17 N10 C21 125.3(6) . . ?
C18 N10 C21 127.4(6) . . ?
O6 N11 O7 125.6(9) . . ?
O6 N11 O5 118.3(8) . . ?
O7 N11 O5 116.0(9) . . ?
O15 N12 O14 122(3) . . ?
O15 N12 O16 121(3) . . ?
O14 N12 O16 117(3) . . ?
O15 N12 Na1 59.9(17) . . ?
O14 N12 Na1 62.5(17) . . ?
O16 N12 Na1 179(2) . . ?
C2 O1 Rh1 116.6(4) . . ?
C2 O2 Cu1 116.0(4) . . ?
C2 O2 Na1 141.2(4) . . ?
Cu1 O2 Na1 102.63(19) . . ?
C4 O3 Rh2 115.0(4) . . ?
C4 O4 Cu1 124.1(5) . . ?
C4 O4 Na1 134.6(5) . . ?
Cu1 O4 Na1 97.85(19) . . ?
N11 O5 Cu1 111.1(5) . . ?
N12 O14 Na1 89.6(19) . . ?
N12 O15 Na1 94(2) . . ?
C45 O17 Cu1 127.1(9) . . ?
O8 S1 O9 113.4(9) . . ?
O8 S1 O10 105.8(13) . . ?
O9 S1 O10 113.8(12) . . ?
O8 S1 C43 105.7(10) . . ?
O9 S1 C43 107.2(9) . . ?
O10 S1 C43 110.6(12) . . ?
N1 C1 C1 106.5(4) . 6 ?
N1 C1 C2 114.2(5) . . ?
C1 C1 C2 139.1(3) 6 . ?
O2 C2 O1 121.4(5) . . ?
O2 C2 C1 121.5(5) . . ?
O1 C2 C1 117.1(5) . . ?
N3 C3 C3 105.4(4) . 6 ?
N3 C3 C4 115.4(6) . . ?
C3 C3 C4 139.1(3) 6 . ?
O4 C4 O3 121.6(6) . . ?
O4 C4 C3 121.4(6) . . ?
O3 C4 C3 117.1(5) . . ?
N5 C5 N6 111.2(7) . . ?
C7 C6 N6 105.7(7) . . ?
N5 C7 C6 109.8(7) . . ?
C9 C8 C13 115.4(10) . . ?
C9 C8 N6 121.9(8) . . ?
C13 C8 N6 122.1(8) . . ?
C10 C9 C8 123.0(10) . . ?
C11 C10 C9 119.3(9) . . ?
C10 C11 C12 118.3(10) . . ?
C10 C11 N7 121.1(8) . . ?
C12 C11 N7 120.5(11) . . ?
C13 C12 C11 122.8(14) . . ?
C12 C13 C8 118.6(12) . . ?
C15 C14 N7 106.6(9) . . ?
C16 N8 C15 106.9(7) . . ?
C16 N8 Rh2 126.3(6) . 2_556 ?
C15 N8 Rh2 126.6(6) . 2_556 ?
N8 C16 N7 110.7(8) . . ?
N9 C17 N10 110.7(6) . . ?
C19 C18 N10 107.8(6) . . ?
C18 C19 N9 108.4(6) . . ?
C21 C20 C20 120.5(4) . 2_556 ?
C22 C21 C20 118.9(6) . . ?
C22 C21 N10 119.5(6) . . ?
C20 C21 N10 121.6(6) . . ?
C21 C22 C22 120.5(4) . 2_556 ?
C27 C23 C24 107.9(7) . . ?
C27 C23 C28 127.0(9) . . ?
C24 C23 C28 125.0(8) . . ?
C27 C23 Rh1 68.9(4) . . ?
C24 C23 Rh1 69.6(4) . . ?
C28 C23 Rh1 124.5(5) . . ?
C25 C24 C23 107.2(7) . . ?
C25 C24 C29 126.4(8) . . ?
C23 C24 C29 126.3(8) . . ?
C25 C24 Rh1 71.5(5) . . ?
C23 C24 Rh1 70.8(4) . . ?
C29 C24 Rh1 125.5(5) . . ?
C24 C25 C26 109.0(7) . . ?
C24 C25 C30 125.3(8) . . ?
C26 C25 C30 125.5(7) . . ?
C24 C25 Rh1 70.2(4) . . ?
C26 C25 Rh1 70.0(4) . . ?
C30 C25 Rh1 122.1(5) . . ?
C27 C26 C25 107.5(7) . . ?
C27 C26 C31 125.1(8) . . ?
C25 C26 C31 127.5(8) . . ?
C27 C26 Rh1 69.5(4) . . ?
C25 C26 Rh1 70.3(4) . . ?
C31 C26 Rh1 125.4(5) . . ?
C26 C27 C23 108.2(8) . . ?
C26 C27 C32 126.7(8) . . ?
C23 C27 C32 124.9(8) . . ?
C26 C27 Rh1 71.9(4) . . ?
C23 C27 Rh1 71.6(4) . . ?
C32 C27 Rh1 126.3(6) . . ?
C37 C33 C34 108.0 . . ?
C37 C33 C38 126.0 . . ?
C34 C33 C38 126.0 . . ?
C37 C33 Rh2 71.40(16) . . ?
C34 C33 Rh2 66.0(2) . . ?
C38 C33 Rh2 128.08(19) . . ?
C33 C34 C35 108.0 . . ?
C33 C34 C39 126.0 . . ?
C35 C34 C39 126.0 . . ?
C33 C34 Rh2 76.1(3) . . ?
C35 C34 Rh2 66.6(2) . . ?
C39 C34 Rh2 122.87(18) . . ?
C36 C35 C34 108.0 . . ?
C36 C35 C40 126.0 . . ?
C34 C35 C40 126.0 . . ?
C36 C35 Rh2 73.1(2) . . ?
C34 C35 Rh2 73.4(2) . . ?
C40 C35 Rh2 119.4(3) . . ?
C37 C36 C35 108.0 . . ?
C37 C36 C41 126.0 . . ?
C35 C36 C41 126.0 . . ?
C37 C36 Rh2 76.2(3) . . ?
C35 C36 Rh2 66.8(2) . . ?
C41 C36 Rh2 122.60(19) . . ?
C36 C37 C33 108.0 . . ?
C36 C37 C42 126.0 . . ?
C33 C37 C42 126.0 . . ?
C36 C37 Rh2 65.9(2) . . ?
C33 C37 Rh2 71.72(16) . . ?
C42 C37 Rh2 127.91(18) . . ?
C34' C33' C37' 108.0 . . ?
C34' C33' C38' 126.0 . . ?
C37' C33' C38' 126.0 . . ?
C34' C33' Rh2 72.8(2) . . ?
C37' C33' Rh2 71.43(17) . . ?
C38' C33' Rh2 121.5(3) . . ?
C33' C34' C35' 108.0 . . ?
C33' C34' C39' 126.0 . . ?
C35' C34' C39' 126.0 . . ?
C33' C34' Rh2 67.4(3) . . ?
C35' C34' Rh2 73.9(3) . . ?
C39' C34' Rh2 124.25(16) . . ?
C36' C35' C34' 108.0 . . ?
C36' C35' C40' 126.0 . . ?
C34' C35' C40' 126.0 . . ?
C36' C35' Rh2 70.39(16) . . ?
C34' C35' Rh2 67.8(2) . . ?
C40' C35' Rh2 127.4(2) . . ?
C37' C36' C35' 108.0 . . ?
C37' C36' C41' 126.0 . . ?
C35' C36' C41' 126.0 . . ?
C37' C36' Rh2 67.1(3) . . ?
C35' C36' Rh2 71.77(19) . . ?
C41' C36' Rh2 126.67(18) . . ?
C36' C37' C33' 108.0 . . ?
C36' C37' C42' 126.0 . . ?
C33' C37' C42' 126.0 . . ?
C36' C37' Rh2 74.1(3) . . ?
C33' C37' Rh2 68.43(19) . . ?
C42' C37' Rh2 123.1(2) . . ?
F2 C43 F3 109(2) . . ?
F2 C43 F1 104.8(18) . . ?
F3 C43 F1 103.6(19) . . ?
F2 C43 S1 105.2(19) . . ?
F3 C43 S1 115.0(16) . . ?
F1 C43 S1 118.9(19) . . ?

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
C1 N1 N2 N1 0.0(7) . . . 6 ?
Rh1 N1 N2 N1 173.10(15) . . . 6 ?
C3 N3 N4 N3 -0.1(9) . . . 6 ?
Rh2 N3 N4 N3 169.4(2) . . . 6 ?
O6 N11 O5 Cu1 9.3(9) . . . . ?
O7 N11 O5 Cu1 -169.2(7) . . . . ?
O15 N12 O14 Na1 0.000(7) . . . . ?
O16 N12 O14 Na1 180.000(5) . . . . ?
O14 N12 O15 Na1 0.000(6) . . . . ?
O16 N12 O15 Na1 180.000(5) . . . . ?
N2 N1 C1 C1 0.0(5) . . . 6 ?
Rh1 N1 C1 C1 -174.58(17) . . . 6 ?
N2 N1 C1 C2 176.1(5) . . . . ?
Rh1 N1 C1 C2 1.5(5) . . . . ?
Cu1 O2 C2 O1 -13.2(7) . . . . ?
Na1 O2 C2 O1 162.7(5) . . . . ?
Cu1 O2 C2 C1 167.3(4) . . . . ?
Na1 O2 C2 C1 -16.8(9) . . . . ?
Rh1 O1 C2 O2 -178.6(4) . . . . ?
Rh1 O1 C2 C1 0.9(6) . . . . ?
N1 C1 C2 O2 177.9(5) . . . . ?
C1 C1 C2 O2 -7.9(8) 6 . . . ?
N1 C1 C2 O1 -1.6(7) . . . . ?
C1 C1 C2 O1 172.6(3) 6 . . . ?
N4 N3 C3 C3 0.1(6) . . . 6 ?
Rh2 N3 C3 C3 -171.5(2) . . . 6 ?
N4 N3 C3 C4 177.7(6) . . . . ?
Rh2 N3 C3 C4 6.1(7) . . . . ?
Cu1 O4 C4 O3 13.4(8) . . . . ?
Na1 O4 C4 O3 -140.5(6) . . . . ?
Cu1 O4 C4 C3 -167.4(4) . . . . ?
Na1 O4 C4 C3 38.7(9) . . . . ?
Rh2 O3 C4 O4 179.5(5) . . . . ?
Rh2 O3 C4 C3 0.3(7) . . . . ?
N3 C3 C4 O4 176.5(6) . . . . ?
C3 C3 C4 O4 -7.1(9) 6 . . . ?
N3 C3 C4 O3 -4.3(8) . . . . ?
C3 C3 C4 O3 172.2(3) 6 . . . ?
C7 N5 C5 N6 0.1(9) . . . . ?
Rh1 N5 C5 N6 -170.6(5) . . . . ?
C6 N6 C5 N5 0.6(9) . . . . ?
C8 N6 C5 N5 177.6(7) . . . . ?
C5 N6 C6 C7 -1.1(9) . . . . ?
C8 N6 C6 C7 -178.1(8) . . . . ?
C5 N5 C7 C6 -0.8(9) . . . . ?
Rh1 N5 C7 C6 170.5(6) . . . . ?
N6 C6 C7 N5 1.1(9) . . . . ?
C5 N6 C8 C9 -146.5(10) . . . . ?
C6 N6 C8 C9 29.9(14) . . . . ?
C5 N6 C8 C13 24.2(17) . . . . ?
C6 N6 C8 C13 -159.3(13) . . . . ?
C13 C8 C9 C10 6.9(18) . . . . ?
N6 C8 C9 C10 178.2(10) . . . . ?
C8 C9 C10 C11 3.3(18) . . . . ?
C9 C10 C11 C12 -3(2) . . . . ?
C9 C10 C11 N7 179.2(10) . . . . ?
C16 N7 C11 C10 -41.0(15) . . . . ?
C14 N7 C11 C10 138.2(12) . . . . ?
C16 N7 C11 C12 141.7(18) . . . . ?
C14 N7 C11 C12 -39(2) . . . . ?
C10 C11 C12 C13 -8(4) . . . . ?
N7 C11 C12 C13 170(2) . . . . ?
C11 C12 C13 C8 18(4) . . . . ?
C9 C8 C13 C12 -17(3) . . . . ?
N6 C8 C13 C12 171.6(19) . . . . ?
N8 C15 C14 N7 0.8(14) . . . . ?
C16 N7 C14 C15 -2.7(13) . . . . ?
C11 N7 C14 C15 178.0(10) . . . . ?
C14 C15 N8 C16 1.4(12) . . . . ?
C14 C15 N8 Rh2 176.4(8) . . . 2_556 ?
C15 N8 C16 N7 -3.2(10) . . . . ?
Rh2 N8 C16 N7 -178.2(5) 2_556 . . . ?
C14 N7 C16 N8 3.7(10) . . . . ?
C11 N7 C16 N8 -177.0(8) . . . . ?
C19 N9 C17 N10 1.2(8) . . . . ?
Cu1 N9 C17 N10 -173.6(5) . . . . ?
C18 N10 C17 N9 -1.2(8) . . . . ?
C21 N10 C17 N9 176.4(6) . . . . ?
C17 N10 C18 C19 0.7(8) . . . . ?
C21 N10 C18 C19 -176.8(7) . . . . ?
N10 C18 C19 N9 0.0(8) . . . . ?
C17 N9 C19 C18 -0.7(8) . . . . ?
Cu1 N9 C19 C18 174.4(5) . . . . ?
C20 C20 C21 C22 -1.7(18) 2_556 . . . ?
C20 C20 C21 N10 178.7(12) 2_556 . . . ?
C17 N10 C21 C22 -132.7(8) . . . . ?
C18 N10 C21 C22 44.4(10) . . . . ?
C17 N10 C21 C20 46.9(11) . . . . ?
C18 N10 C21 C20 -136.1(9) . . . . ?
C20 C21 C22 C22 -1.7(14) . . . 2_556 ?
N10 C21 C22 C22 177.9(8) . . . 2_556 ?
C27 C23 C24 C25 4.2(8) . . . . ?
C28 C23 C24 C25 -178.9(7) . . . . ?
Rh1 C23 C24 C25 62.7(5) . . . . ?
C27 C23 C24 C29 -178.9(7) . . . . ?
C28 C23 C24 C29 -2.0(12) . . . . ?
Rh1 C23 C24 C29 -120.5(7) . . . . ?
C27 C23 C24 Rh1 -58.4(5) . . . . ?
C28 C23 C24 Rh1 118.5(7) . . . . ?
C23 C24 C25 C26 -2.8(8) . . . . ?
C29 C24 C25 C26 -179.6(7) . . . . ?
Rh1 C24 C25 C26 59.4(5) . . . . ?
C23 C24 C25 C30 -178.1(7) . . . . ?
C29 C24 C25 C30 5.0(12) . . . . ?
Rh1 C24 C25 C30 -115.9(7) . . . . ?
C23 C24 C25 Rh1 -62.2(5) . . . . ?
C29 C24 C25 Rh1 121.0(7) . . . . ?
C24 C25 C26 C27 0.3(8) . . . . ?
C30 C25 C26 C27 175.6(7) . . . . ?
Rh1 C25 C26 C27 59.9(5) . . . . ?
C24 C25 C26 C31 -179.6(7) . . . . ?
C30 C25 C26 C31 -4.3(12) . . . . ?
Rh1 C25 C26 C31 -120.0(7) . . . . ?
C24 C25 C26 Rh1 -59.6(5) . . . . ?
C30 C25 C26 Rh1 115.8(7) . . . . ?
C25 C26 C27 C23 2.4(8) . . . . ?
C31 C26 C27 C23 -177.8(7) . . . . ?
Rh1 C26 C27 C23 62.7(5) . . . . ?
C25 C26 C27 C32 177.4(8) . . . . ?
C31 C26 C27 C32 -2.7(13) . . . . ?
Rh1 C26 C27 C32 -122.2(9) . . . . ?
C25 C26 C27 Rh1 -60.4(5) . . . . ?
C31 C26 C27 Rh1 119.5(7) . . . . ?
C24 C23 C27 C26 -4.1(8) . . . . ?
C28 C23 C27 C26 179.1(7) . . . . ?
Rh1 C23 C27 C26 -62.9(5) . . . . ?
C24 C23 C27 C32 -179.3(7) . . . . ?
C28 C23 C27 C32 3.9(12) . . . . ?
Rh1 C23 C27 C32 121.9(8) . . . . ?
C24 C23 C27 Rh1 58.8(5) . . . . ?
C28 C23 C27 Rh1 -118.0(8) . . . . ?
C37 C33 C34 C35 0.0 . . . . ?
C38 C33 C34 C35 180.0 . . . . ?
Rh2 C33 C34 C35 59.24(17) . . . . ?
C37 C33 C34 C39 180.0 . . . . ?
C38 C33 C34 C39 0.0 . . . . ?
Rh2 C33 C34 C39 -120.75(17) . . . . ?
C37 C33 C34 Rh2 -59.24(17) . . . . ?
C38 C33 C34 Rh2 120.75(17) . . . . ?
C33 C34 C35 C36 0.0 . . . . ?
C39 C34 C35 C36 180.0 . . . . ?
Rh2 C34 C35 C36 65.4(3) . . . . ?
C33 C34 C35 C40 180.0 . . . . ?
C39 C34 C35 C40 0.0 . . . . ?
Rh2 C34 C35 C40 -114.6(3) . . . . ?
C33 C34 C35 Rh2 -65.4(3) . . . . ?
C39 C34 C35 Rh2 114.6(3) . . . . ?
C34 C35 C36 C37 0.0 . . . . ?
C40 C35 C36 C37 -180.0 . . . . ?
Rh2 C35 C36 C37 65.6(3) . . . . ?
C34 C35 C36 C41 180.0 . . . . ?
C40 C35 C36 C41 0.0 . . . . ?
Rh2 C35 C36 C41 -114.4(3) . . . . ?
C34 C35 C36 Rh2 -65.6(3) . . . . ?
C40 C35 C36 Rh2 114.4(3) . . . . ?
C35 C36 C37 C33 0.0 . . . . ?
C41 C36 C37 C33 -180.0 . . . . ?
Rh2 C36 C37 C33 59.54(16) . . . . ?
C35 C36 C37 C42 -180.0 . . . . ?
C41 C36 C37 C42 0.0 . . . . ?
Rh2 C36 C37 C42 -120.45(16) . . . . ?
C35 C36 C37 Rh2 -59.54(16) . . . . ?
C41 C36 C37 Rh2 120.47(16) . . . . ?
C34 C33 C37 C36 0.0 . . . . ?
C38 C33 C37 C36 -180.0 . . . . ?
Rh2 C33 C37 C36 -56.0(2) . . . . ?
C34 C33 C37 C42 180.0 . . . . ?
C38 C33 C37 C42 0.0 . . . . ?
Rh2 C33 C37 C42 124.0(2) . . . . ?
C34 C33 C37 Rh2 56.0(2) . . . . ?
C38 C33 C37 Rh2 -124.0(2) . . . . ?
C37' C33' C34' C35' 0.0 . . . . ?
C38' C33' C34' C35' 180.0 . . . . ?
Rh2 C33' C34' C35' 63.2(2) . . . . ?
C37' C33' C34' C39' 180.0 . . . . ?
C38' C33' C34' C39' 0.0 . . . . ?
Rh2 C33' C34' C39' -116.8(2) . . . . ?
C37' C33' C34' Rh2 -63.2(2) . . . . ?
C38' C33' C34' Rh2 116.8(2) . . . . ?
C33' C34' C35' C36' 0.0 . . . . ?
C39' C34' C35' C36' 180.0 . . . . ?
Rh2 C34' C35' C36' 59.1(2) . . . . ?
C33' C34' C35' C40' 180.0 . . . . ?
C39' C34' C35' C40' 0.0 . . . . ?
Rh2 C34' C35' C40' -120.9(2) . . . . ?
C33' C34' C35' Rh2 -59.1(2) . . . . ?
C39' C34' C35' Rh2 120.9(2) . . . . ?
C34' C35' C36' C37' 0.0 . . . . ?
C40' C35' C36' C37' 180.0 . . . . ?
Rh2 C35' C36' C37' 57.4(3) . . . . ?
C34' C35' C36' C41' 180.0 . . . . ?
C40' C35' C36' C41' 0.0 . . . . ?
Rh2 C35' C36' C41' -122.5(3) . . . . ?
C34' C35' C36' Rh2 -57.5(3) . . . . ?
C40' C35' C36' Rh2 122.5(3) . . . . ?
C35' C36' C37' C33' 0.0 . . . . ?
C41' C36' C37' C33' 180.0 . . . . ?
Rh2 C36' C37' C33' 60.38(16) . . . . ?
C35' C36' C37' C42' 180.0 . . . . ?
C41' C36' C37' C42' 0.0 . . . . ?
Rh2 C36' C37' C42' -119.64(16) . . . . ?
C35' C36' C37' Rh2 -60.36(16) . . . . ?
C41' C36' C37' Rh2 119.63(16) . . . . ?
C34' C33' C37' C36' 0.0 . . . . ?
C38' C33' C37' C36' 180.0 . . . . ?
Rh2 C33' C37' C36' -64.0(3) . . . . ?
C34' C33' C37' C42' 180.0 . . . . ?
C38' C33' C37' C42' 0.0 . . . . ?
Rh2 C33' C37' C42' 116.0(3) . . . . ?
C34' C33' C37' Rh2 64.0(3) . . . . ?
C38' C33' C37' Rh2 -116.0(3) . . . . ?
O8 S1 C43 F2 -179.8(15) . . . . ?
O9 S1 C43 F2 -58.5(17) . . . . ?
O10 S1 C43 F2 66(2) . . . . ?
O8 S1 C43 F3 -60(2) . . . . ?
O9 S1 C43 F3 61(2) . . . . ?
O10 S1 C43 F3 -174(2) . . . . ?
O8 S1 C43 F1 63(2) . . . . ?
O9 S1 C43 F1 -175.4(17) . . . . ?
O10 S1 C43 F1 -51(2) . . . . ?

_refine_diff_density_max         2.717
_refine_diff_density_min         -0.888
_refine_diff_density_rms         0.147

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_complex9
_database_code_depnum_ccdc_archive 'CCDC 1483412'
_audit_update_record             
;
2017-01-16 deposited with the CCDC.	2023-07-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C178 H248 Cu4 F18 N32 Na2 O102 Rh8 S6'
_chemical_formula_weight         6125.85

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'
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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh 0.0927 3.6045 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.1353 0.1239 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'C 2/m'
_space_group_name_Hall           '-C 2y'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'

_cell_length_a                   21.8833(10)
_cell_length_b                   35.6653(18)
_cell_length_c                   19.6102(9)
_cell_angle_alpha                90
_cell_angle_beta                 96.638(2)
_cell_angle_gamma                90
_cell_volume                     15202.7(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9898
_cell_measurement_theta_min      3.12
_cell_measurement_theta_max      67.11

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_F_000             6224
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    4.921
_shelx_estimated_absorpt_T_min   0.373
_shelx_estimated_absorpt_T_max   0.471
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            62694
_diffrn_reflns_av_unetI/netI     0.0707
_diffrn_reflns_av_R_equivalents  0.0863
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.268
_diffrn_reflns_theta_max         67.156
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measured_fraction_theta_full 0.962
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_Laue_measured_fraction_full 0.962
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_point_group_measured_fraction_full 0.962
_reflns_number_total             13488
_reflns_number_gt                8277
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13488
_refine_ls_number_parameters     713
_refine_ls_number_restraints     219
_refine_ls_R_factor_all          0.1495
_refine_ls_R_factor_gt           0.1172
_refine_ls_wR_factor_ref         0.3524
_refine_ls_wR_factor_gt          0.3252
_refine_ls_goodness_of_fit_ref   1.235
_refine_ls_restrained_S_all      1.235
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000


# SQUEEZE RESULTS (APPEND TO CIF)
# 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 -0.012 0.000 -0.007 2976 587 ' '
2 -0.002 0.500 -0.010 2976 587 ' '
3 0.025 0.000 0.338 84 13 ' '
4 0.525 0.500 0.338 84 13 ' '
5 0.975 0.000 0.662 84 12 ' '
6 0.475 0.500 0.662 84 12 ' '
_platon_squeeze_details          
;
;
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 0.39130(3) 0.34272(2) 0.19774(3) 0.0509(3) Uani 1 1 d . . . . .
Rh2 Rh 0.67330(3) 0.34160(2) 0.28076(4) 0.0502(3) Uani 1 1 d . . . . .
Cu1 Cu 0.35580(6) 0.34424(3) 0.45053(7) 0.0479(4) Uani 1 1 d . . . . .
Na1 Na 0.5000 0.31321(14) 0.5000 0.0541(13) Uani 1 2 d S T P A .
N1 N 0.4825(4) 0.3422(2) 0.2436(4) 0.0479(17) Uani 1 1 d . . . . .
N2 N 0.5356(4) 0.3420(2) 0.2186(4) 0.0525(19) Uani 1 1 d . . . . .
N3 N 0.5776(3) 0.34240(19) 0.2713(4) 0.0461(17) Uani 1 1 d . . . . .
N4 N 0.3961(4) 0.4011(2) 0.2065(4) 0.058(2) Uani 1 1 d . . . . .
N5 N 0.6703(4) 0.4005(2) 0.2845(4) 0.061(2) Uani 1 1 d . . . . .
N6 N 0.2322(5) 0.3302(3) 0.4195(6) 0.082(3) Uani 1 1 d . . . . .
O1 O 0.3838(3) 0.34409(17) 0.3063(3) 0.0484(15) Uani 1 1 d . . . . .
O2 O 0.4367(3) 0.34505(15) 0.4102(3) 0.0417(13) Uani 1 1 d . . . . .
O3 O 0.6550(3) 0.34371(17) 0.3854(3) 0.0510(16) Uani 1 1 d . . . . .
O4 O 0.5803(3) 0.34444(16) 0.4531(3) 0.0532(16) Uani 1 1 d . . . . .
O5 O 0.2710(3) 0.3383(2) 0.4770(4) 0.0656(19) Uani 1 1 d . . . . .
O6 O 0.2527(5) 0.3346(3) 0.3646(5) 0.111(4) Uani 1 1 d . . . . .
O7 O 0.1811(4) 0.3206(3) 0.4299(6) 0.118(4) Uani 1 1 d . . . . .
O8 O 0.4796(4) 0.2645(2) 0.5791(5) 0.091(3) Uani 1 1 d . . . . .
O9 O 0.5753(5) 0.2570(3) 0.6488(5) 0.100(3) Uani 1 1 d . . . . .
O10 O 0.4807(6) 0.2475(3) 0.6958(6) 0.121(4) Uani 1 1 d . . . . .
S1 S 0.51128(18) 0.24709(9) 0.63654(19) 0.0854(9) Uani 1 1 d . . . . .
F1 F 0.5413(5) 0.1775(3) 0.6668(7) 0.163(5) Uani 1 1 d . . . . .
F2 F 0.5450(6) 0.1922(3) 0.5598(6) 0.153(4) Uani 1 1 d . . . . .
F3 F 0.4589(6) 0.1832(4) 0.5982(7) 0.173(5) Uani 1 1 d . . . . .
C1 C 0.4892(4) 0.3435(2) 0.3118(5) 0.046(2) Uani 1 1 d . . . . .
C2 C 0.5502(3) 0.34325(19) 0.3283(3) 0.0299(15) Uani 1 1 d . U . . .
C3 C 0.4337(4) 0.3439(2) 0.3451(4) 0.045(2) Uani 1 1 d . . . . .
C4 C 0.5971(4) 0.3432(2) 0.3933(4) 0.0410(19) Uani 1 1 d . . . . .
C5 C 0.4387(6) 0.4212(3) 0.1763(6) 0.076(3) Uani 1 1 d . . . . .
H5 H 0.4690 0.4083 0.1544 0.091 Uiso 1 1 calc R U . . .
C6 C 0.4388(5) 0.4586(3) 0.1768(6) 0.066(3) Uani 1 1 d . . . . .
H6 H 0.4704 0.4714 0.1570 0.080 Uiso 1 1 calc R U . . .
C7 C 0.3938(4) 0.4797(2) 0.2054(5) 0.049(2) Uani 1 1 d . . . . .
C8 C 0.3521(6) 0.4588(4) 0.2356(7) 0.085(4) Uani 1 1 d . . . . .
H8 H 0.3217 0.4714 0.2577 0.102 Uiso 1 1 calc R U . . .
C9 C 0.3522(5) 0.4201(3) 0.2356(6) 0.070(3) Uani 1 1 d . . . . .
H9 H 0.3214 0.4068 0.2560 0.084 Uiso 1 1 calc R U . . .
C10 C 0.6414(5) 0.4205(3) 0.2349(5) 0.068(3) Uani 1 1 d . . . . .
H10 H 0.6204 0.4076 0.1969 0.082 Uiso 1 1 calc R U . . .
C11 C 0.6396(5) 0.4585(3) 0.2342(5) 0.065(3) Uani 1 1 d . . . . .
H11 H 0.6154 0.4710 0.1978 0.078 Uiso 1 1 calc R U . . .
C12 C 0.6722(4) 0.4792(3) 0.2852(4) 0.049(2) Uani 1 1 d . . . . .
C13 C 0.7005(5) 0.4583(3) 0.3390(6) 0.071(3) Uani 1 1 d . . . . .
H13 H 0.7210 0.4708 0.3779 0.085 Uiso 1 1 calc R U . . .
C14 C 0.6997(5) 0.4198(3) 0.3373(6) 0.067(3) Uani 1 1 d . . . . .
H14 H 0.7207 0.4063 0.3748 0.080 Uiso 1 1 calc R U . . .
C15 C 0.3387(6) 0.2930(4) 0.1739(6) 0.080(4) Uani 1 1 d . . . . .
C16 C 0.3027(6) 0.3225(4) 0.1523(7) 0.082(4) Uani 1 1 d . . . . .
C17 C 0.3343(6) 0.3428(3) 0.1015(6) 0.073(3) Uani 1 1 d . . . . .
C18 C 0.3888(6) 0.3239(4) 0.0929(6) 0.077(3) Uani 1 1 d . . . . .
C19 C 0.3920(5) 0.2919(3) 0.1365(6) 0.069(3) Uani 1 1 d . . . . .
C20 C 0.3250(8) 0.2635(5) 0.2268(9) 0.138(7) Uani 1 1 d . U . . .
H20A H 0.3049 0.2755 0.2632 0.206 Uiso 1 1 calc R U . . .
H20B H 0.3636 0.2519 0.2467 0.206 Uiso 1 1 calc R U . . .
H20C H 0.2978 0.2443 0.2043 0.206 Uiso 1 1 calc R U . . .
C21 C 0.2422(7) 0.3319(5) 0.1760(8) 0.108(5) Uani 1 1 d . . . . .
H21A H 0.2091 0.3202 0.1452 0.162 Uiso 1 1 calc R U . . .
H21B H 0.2367 0.3591 0.1757 0.162 Uiso 1 1 calc R U . . .
H21C H 0.2410 0.3224 0.2228 0.162 Uiso 1 1 calc R U . . .
C22 C 0.3076(7) 0.3769(4) 0.0638(7) 0.098(4) Uani 1 1 d . . . . .
H22A H 0.3409 0.3921 0.0490 0.147 Uiso 1 1 calc R U . . .
H22B H 0.2846 0.3917 0.0943 0.147 Uiso 1 1 calc R U . . .
H22C H 0.2798 0.3690 0.0235 0.147 Uiso 1 1 calc R U . . .
C23 C 0.4342(7) 0.3337(4) 0.0467(6) 0.102(5) Uani 1 1 d . U . . .
H23A H 0.4253 0.3199 0.0035 0.154 Uiso 1 1 calc R U . . .
H23B H 0.4755 0.3271 0.0682 0.154 Uiso 1 1 calc R U . . .
H23C H 0.4324 0.3607 0.0375 0.154 Uiso 1 1 calc R U . . .
C24 C 0.4437(7) 0.2617(4) 0.1502(9) 0.110(5) Uani 1 1 d . . . . .
H24A H 0.4493 0.2489 0.1071 0.165 Uiso 1 1 calc R U . . .
H24B H 0.4319 0.2434 0.1835 0.165 Uiso 1 1 calc R U . . .
H24C H 0.4823 0.2739 0.1685 0.165 Uiso 1 1 calc R U . . .
C25 C 0.7623(5) 0.3370(3) 0.2444(8) 0.077(4) Uani 1 1 d . . . . .
C26 C 0.7606(7) 0.3112(4) 0.3000(7) 0.086(4) Uani 1 1 d . . . . .
C27 C 0.7091(10) 0.2862(4) 0.2806(9) 0.111(5) Uani 1 1 d . U . . .
C28 C 0.6830(7) 0.2945(4) 0.2133(8) 0.094(4) Uani 1 1 d . . . . .
C29 C 0.7138(8) 0.3268(5) 0.1908(7) 0.099(5) Uani 1 1 d . . . . .
C30 C 0.8079(10) 0.3668(7) 0.2418(14) 0.194(12) Uani 1 1 d . . . . .
H30A H 0.8037 0.3850 0.2785 0.291 Uiso 1 1 calc R U . . .
H30B H 0.8012 0.3795 0.1972 0.291 Uiso 1 1 calc R U . . .
H30C H 0.8493 0.3559 0.2480 0.291 Uiso 1 1 calc R U . . .
C31 C 0.7967(11) 0.3109(7) 0.3677(11) 0.180(10) Uani 1 1 d . U . . .
H31A H 0.7699 0.3047 0.4027 0.270 Uiso 1 1 calc R U . . .
H31B H 0.8150 0.3357 0.3773 0.270 Uiso 1 1 calc R U . . .
H31C H 0.8294 0.2921 0.3683 0.270 Uiso 1 1 calc R U . . .
C32 C 0.6944(11) 0.2557(5) 0.3245(12) 0.169(9) Uani 1 1 d . U . . .
H32A H 0.6919 0.2652 0.3710 0.254 Uiso 1 1 calc R U . . .
H32B H 0.7265 0.2365 0.3258 0.254 Uiso 1 1 calc R U . . .
H32C H 0.6548 0.2448 0.3063 0.254 Uiso 1 1 calc R U . . .
C33 C 0.6310(11) 0.2759(6) 0.1750(11) 0.158(8) Uani 1 1 d . U . . .
H33A H 0.6130 0.2925 0.1381 0.237 Uiso 1 1 calc R U . . .
H33B H 0.6000 0.2702 0.2058 0.237 Uiso 1 1 calc R U . . .
H33C H 0.6447 0.2526 0.1552 0.237 Uiso 1 1 calc R U . . .
C34 C 0.6987(9) 0.3453(4) 0.1206(8) 0.120(6) Uani 1 1 d . U . . .
H34A H 0.7106 0.3285 0.0848 0.180 Uiso 1 1 calc R U . . .
H34B H 0.7213 0.3690 0.1195 0.180 Uiso 1 1 calc R U . . .
H34C H 0.6544 0.3503 0.1124 0.180 Uiso 1 1 calc R U . . .
N7 N 0.3498(4) 0.3996(2) 0.4472(4) 0.064(2) Uani 0.6 1 d . . P A 1
C35 C 0.3894(10) 0.4200(6) 0.4853(9) 0.086(6) Uani 0.6 1 d . U P A 1
H35 H 0.4210 0.4072 0.5134 0.104 Uiso 0.6 1 calc R U P A 1
C36 C 0.3897(8) 0.4587(5) 0.4885(9) 0.088(6) Uani 0.6 1 d D U P A 1
H36 H 0.4204 0.4713 0.5183 0.106 Uiso 0.6 1 calc R U P A 1
C37 C 0.3458(4) 0.4790(2) 0.4489(4) 0.045(2) Uani 0.6 1 d D . P A 1
C38 C 0.3031(10) 0.4566(6) 0.4090(11) 0.080(6) Uani 0.6 1 d . U P A 1
H38 H 0.2704 0.4685 0.3810 0.096 Uiso 0.6 1 calc R U P A 1
C39 C 0.3062(10) 0.4205(7) 0.4086(10) 0.084(6) Uani 0.6 1 d . U P A 1
H39 H 0.2758 0.4075 0.3792 0.101 Uiso 0.6 1 calc R U P A 1
N7' N 0.3498(4) 0.3996(2) 0.4472(4) 0.064(2) Uani 0.4 1 d . . P A 2
C35' C 0.3981(17) 0.4207(10) 0.4383(12) 0.089(10) Uani 0.4 1 d . U P A 2
H35' H 0.4354 0.4085 0.4312 0.107 Uiso 0.4 1 calc R U P A 2
C36' C 0.3972(16) 0.4591(10) 0.4389(13) 0.089(10) Uani 0.4 1 d . U P A 2
H36' H 0.4337 0.4723 0.4321 0.106 Uiso 0.4 1 calc R U P A 2
C37' C 0.3458(4) 0.4790(2) 0.4489(4) 0.045(2) Uani 0.4 1 d D . P A 2
C38' C 0.2950(10) 0.4579(7) 0.4580(13) 0.075(8) Uani 0.4 1 d D U P A 2
H38' H 0.2571 0.4695 0.4649 0.089 Uiso 0.4 1 calc R U P A 2
C39' C 0.3003(14) 0.4192(8) 0.4567(12) 0.081(9) Uani 0.4 1 d . U P A 2
H39' H 0.2645 0.4053 0.4635 0.097 Uiso 0.4 1 calc R U P A 2
C43 C 0.3452(7) 0.2628(4) 0.4927(8) 0.094(4) Uani 1 1 d . . . . .
H43A H 0.3525 0.2734 0.5389 0.142 Uiso 1 1 calc R U . . .
H43B H 0.3705 0.2402 0.4902 0.142 Uiso 1 1 calc R U . . .
H43C H 0.3017 0.2562 0.4823 0.142 Uiso 1 1 calc R U . . .
O17 O 0.3609(3) 0.2887(2) 0.4456(4) 0.071(2) Uani 1 1 d . . . . .
C40 C 0.5124(9) 0.1961(5) 0.6123(11) 0.122(6) Uani 1 1 d . . . . .
S2 S 0.2769(7) 0.2404(5) 1.0097(9) 0.173(5) Uani 0.5 1 d D U P B -1
O11 O 0.3210(14) 0.2656(7) 0.9938(13) 0.124(10) Uani 0.5 1 d D U P B -1
O12 O 0.2646(15) 0.2389(8) 1.0809(12) 0.153(11) Uani 0.5 1 d D U P B -1
O13 O 0.2691(17) 0.2059(8) 0.9751(15) 0.175(14) Uani 0.5 1 d D U P B -1
C41 C 0.2051(15) 0.2662(13) 0.986(3) 0.173(5) Uani 0.5 1 d D U P B -1
F4 F 0.1501(19) 0.2499(11) 0.996(2) 0.214(16) Uani 0.5 1 d D U P B -1
F5 F 0.1953(19) 0.2756(11) 0.916(2) 0.229(15) Uani 0.5 1 d D U P B -1
F6 F 0.201(2) 0.3026(13) 1.008(2) 0.262(18) Uani 0.5 1 d D U P B -1


_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 N4 2.091(8) . ?
Rh1 N1 2.092(8) . ?
Rh1 C15 2.136(11) . ?
Rh1 C17 2.139(11) . ?
Rh1 O1 2.154(6) . ?
Rh1 C18 2.157(11) . ?
Rh1 C16 2.161(12) . ?
Rh1 C19 2.175(11) . ?
Rh2 N3 2.082(7) . ?
Rh2 N5 2.105(8) . ?
Rh2 C27 2.125(13) . ?
Rh2 C29 2.131(11) . ?
Rh2 O3 2.137(6) . ?
Rh2 C25 2.157(10) . ?
Rh2 C28 2.164(13) . ?
Rh2 C26 2.191(12) . ?
Cu1 N7 1.979(8) . ?
Cu1 O17 1.986(7) . ?
Cu1 O5 1.994(6) . ?
Cu1 O2 2.021(5) . ?
Cu1 O4 2.218(7) 2_656 ?
Cu1 Na1 3.379(2) . ?
Na1 O4 2.356(7) . ?
Na1 O4 2.356(7) 2_656 ?
Na1 O2 2.397(6) 2_656 ?
Na1 O2 2.397(6) . ?
Na1 O8 2.406(9) . ?
Na1 O8 2.406(9) 2_656 ?
Na1 Cu1 3.379(2) 2_656 ?
N1 N2 1.312(11) . ?
N1 C1 1.328(12) . ?
N2 N3 1.301(11) . ?
N3 C2 1.329(10) . ?
N4 C9 1.353(13) . ?
N4 C5 1.365(13) . ?
N5 C10 1.308(13) . ?
N5 C14 1.344(13) . ?
N6 O7 1.210(13) . ?
N6 O6 1.223(14) . ?
N6 O5 1.362(13) . ?
O1 C3 1.258(11) . ?
O2 C3 1.270(10) . ?
O3 C4 1.294(10) . ?
O4 C4 1.269(10) . ?
O4 Cu1 2.218(7) 2_656 ?
O8 S1 1.397(9) . ?
O9 S1 1.437(10) . ?
O10 S1 1.408(10) . ?
S1 C40 1.88(2) . ?
F1 C40 1.352(18) . ?
F2 C40 1.33(2) . ?
F3 C40 1.258(19) . ?
C1 C2 1.336(12) . ?
C1 C3 1.445(13) . ?
C2 C4 1.541(12) . ?
C5 C6 1.331(15) . ?
C6 C7 1.406(13) . ?
C7 C8 1.365(15) . ?
C7 C7 1.450(17) 6_565 ?
C8 C9 1.379(16) . ?
C10 C11 1.354(15) . ?
C11 C12 1.374(13) . ?
C12 C13 1.378(14) . ?
C12 C12 1.486(18) 6_565 ?
C13 C14 1.373(16) . ?
C15 C16 1.352(18) . ?
C15 C19 1.447(17) . ?
C15 C20 1.531(18) . ?
C16 C17 1.467(17) . ?
C16 C21 1.49(2) . ?
C17 C18 1.396(18) . ?
C17 C22 1.507(17) . ?
C18 C19 1.423(17) . ?
C18 C23 1.463(16) . ?
C19 C24 1.563(18) . ?
C25 C26 1.432(18) . ?
C25 C29 1.45(2) . ?
C25 C30 1.46(2) . ?
C26 C27 1.45(2) . ?
C26 C31 1.46(2) . ?
C27 C28 1.41(2) . ?
C27 C32 1.45(2) . ?
C28 C29 1.43(2) . ?
C28 C33 1.45(2) . ?
C29 C34 1.529(19) . ?
N7 C35 1.30(2) . ?
N7 C39 1.37(2) . ?
C35 C36 1.38(3) . ?
C36 C37 1.372(16) . ?
C37 C38 1.40(2) . ?
C37 C37 1.494(15) 6_565 ?
C38 C39 1.29(3) . ?
C35' C36' 1.37(5) . ?
C38' C39' 1.38(4) . ?
C43 O17 1.378(15) . ?
S2 O11 1.379(17) . ?
S2 O13 1.407(19) . ?
S2 O12 1.453(18) . ?
S2 C41 1.834(19) . ?
C41 F4 1.37(3) . ?
C41 F6 1.38(3) . ?
C41 F5 1.40(3) . ?

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
N4 Rh1 N1 86.4(3) . . ?
N4 Rh1 C15 149.9(5) . . ?
N1 Rh1 C15 123.3(4) . . ?
N4 Rh1 C17 95.2(4) . . ?
N1 Rh1 C17 144.1(4) . . ?
C15 Rh1 C17 64.1(4) . . ?
N4 Rh1 O1 84.5(3) . . ?
N1 Rh1 O1 75.7(3) . . ?
C15 Rh1 O1 97.7(4) . . ?
C17 Rh1 O1 140.2(4) . . ?
N4 Rh1 C18 112.6(4) . . ?
N1 Rh1 C18 109.0(4) . . ?
C15 Rh1 C18 65.1(5) . . ?
C17 Rh1 C18 37.9(5) . . ?
O1 Rh1 C18 162.2(4) . . ?
N4 Rh1 C16 113.6(5) . . ?
N1 Rh1 C16 160.0(5) . . ?
C15 Rh1 C16 36.7(5) . . ?
C17 Rh1 C16 39.9(5) . . ?
O1 Rh1 C16 104.3(4) . . ?
C18 Rh1 C16 65.2(5) . . ?
N4 Rh1 C19 150.7(4) . . ?
N1 Rh1 C19 99.4(4) . . ?
C15 Rh1 C19 39.2(5) . . ?
C17 Rh1 C19 63.5(5) . . ?
O1 Rh1 C19 124.8(4) . . ?
C18 Rh1 C19 38.4(5) . . ?
C16 Rh1 C19 63.7(5) . . ?
N3 Rh2 N5 87.4(3) . . ?
N3 Rh2 C27 112.4(6) . . ?
N5 Rh2 C27 160.3(7) . . ?
N3 Rh2 C29 116.1(6) . . ?
N5 Rh2 C29 107.1(5) . . ?
C27 Rh2 C29 65.1(6) . . ?
N3 Rh2 O3 77.7(3) . . ?
N5 Rh2 O3 85.5(3) . . ?
C27 Rh2 O3 98.3(5) . . ?
C29 Rh2 O3 161.1(4) . . ?
N3 Rh2 C25 155.4(5) . . ?
N5 Rh2 C25 96.9(4) . . ?
C27 Rh2 C25 65.3(6) . . ?
C29 Rh2 C25 39.6(6) . . ?
O3 Rh2 C25 126.7(5) . . ?
N3 Rh2 C28 97.2(5) . . ?
N5 Rh2 C28 143.3(5) . . ?
C27 Rh2 C28 38.3(6) . . ?
C29 Rh2 C28 38.9(6) . . ?
O3 Rh2 C28 131.1(5) . . ?
C25 Rh2 C28 65.3(6) . . ?
N3 Rh2 C26 150.5(5) . . ?
N5 Rh2 C26 121.2(5) . . ?
C27 Rh2 C26 39.3(6) . . ?
C29 Rh2 C26 65.3(5) . . ?
O3 Rh2 C26 96.2(4) . . ?
C25 Rh2 C26 38.4(5) . . ?
C28 Rh2 C26 64.9(6) . . ?
N7 Cu1 O17 175.4(4) . . ?
N7 Cu1 O5 93.1(3) . . ?
O17 Cu1 O5 88.1(3) . . ?
N7 Cu1 O2 91.8(3) . . ?
O17 Cu1 O2 86.5(3) . . ?
O5 Cu1 O2 170.6(3) . . ?
N7 Cu1 O4 93.3(3) . 2_656 ?
O17 Cu1 O4 90.6(3) . 2_656 ?
O5 Cu1 O4 107.0(3) . 2_656 ?
O2 Cu1 O4 80.8(2) . 2_656 ?
N7 Cu1 Na1 113.1(3) . . ?
O17 Cu1 Na1 68.4(2) . . ?
O5 Cu1 Na1 139.2(2) . . ?
O2 Cu1 Na1 44.43(17) . . ?
O4 Cu1 Na1 43.99(17) 2_656 . ?
O4 Na1 O4 123.6(4) . 2_656 ?
O4 Na1 O2 70.7(2) . 2_656 ?
O4 Na1 O2 83.3(2) 2_656 2_656 ?
O4 Na1 O2 83.3(2) . . ?
O4 Na1 O2 70.7(2) 2_656 . ?
O2 Na1 O2 123.5(3) 2_656 . ?
O4 Na1 O8 142.7(3) . . ?
O4 Na1 O8 83.5(3) 2_656 . ?
O2 Na1 O8 90.1(2) 2_656 . ?
O2 Na1 O8 133.0(3) . . ?
O4 Na1 O8 83.5(3) . 2_656 ?
O4 Na1 O8 142.7(3) 2_656 2_656 ?
O2 Na1 O8 133.0(3) 2_656 2_656 ?
O2 Na1 O8 90.2(2) . 2_656 ?
O8 Na1 O8 87.5(5) . 2_656 ?
O4 Na1 Cu1 40.82(16) . 2_656 ?
O4 Na1 Cu1 116.6(2) 2_656 2_656 ?
O2 Na1 Cu1 36.17(12) 2_656 2_656 ?
O2 Na1 Cu1 119.80(19) . 2_656 ?
O8 Na1 Cu1 106.7(2) . 2_656 ?
O8 Na1 Cu1 100.7(2) 2_656 2_656 ?
O4 Na1 Cu1 116.6(2) . . ?
O4 Na1 Cu1 40.82(16) 2_656 . ?
O2 Na1 Cu1 119.80(19) 2_656 . ?
O2 Na1 Cu1 36.17(12) . . ?
O8 Na1 Cu1 100.7(2) . . ?
O8 Na1 Cu1 106.7(2) 2_656 . ?
Cu1 Na1 Cu1 141.76(17) 2_656 . ?
N2 N1 C1 112.1(8) . . ?
N2 N1 Rh1 132.9(6) . . ?
C1 N1 Rh1 115.0(6) . . ?
N3 N2 N1 106.2(8) . . ?
N2 N3 C2 108.8(7) . . ?
N2 N3 Rh2 133.0(6) . . ?
C2 N3 Rh2 118.2(6) . . ?
C9 N4 C5 118.2(9) . . ?
C9 N4 Rh1 120.2(7) . . ?
C5 N4 Rh1 121.2(7) . . ?
C10 N5 C14 116.2(10) . . ?
C10 N5 Rh2 122.2(8) . . ?
C14 N5 Rh2 121.5(7) . . ?
O7 N6 O6 128.6(12) . . ?
O7 N6 O5 114.9(11) . . ?
O6 N6 O5 116.4(10) . . ?
C3 O1 Rh1 116.0(5) . . ?
C3 O2 Cu1 116.5(5) . . ?
C3 O2 Na1 132.9(5) . . ?
Cu1 O2 Na1 99.4(2) . . ?
C4 O3 Rh2 114.2(5) . . ?
C4 O4 Cu1 124.5(6) . 2_656 ?
C4 O4 Na1 130.7(6) . . ?
Cu1 O4 Na1 95.2(2) 2_656 . ?
N6 O5 Cu1 108.5(7) . . ?
S1 O8 Na1 136.8(6) . . ?
O8 S1 O10 115.0(7) . . ?
O8 S1 O9 114.1(6) . . ?
O10 S1 O9 114.0(7) . . ?
O8 S1 C40 104.2(7) . . ?
O10 S1 C40 103.9(8) . . ?
O9 S1 C40 103.8(8) . . ?
N1 C1 C2 103.6(8) . . ?
N1 C1 C3 117.0(8) . . ?
C2 C1 C3 139.3(8) . . ?
N3 C2 C1 109.3(7) . . ?
N3 C2 C4 111.9(7) . . ?
C1 C2 C4 138.7(7) . . ?
O1 C3 O2 123.3(8) . . ?
O1 C3 C1 116.3(8) . . ?
O2 C3 C1 120.4(8) . . ?
O4 C4 O3 120.1(8) . . ?
O4 C4 C2 121.8(7) . . ?
O3 C4 C2 118.0(7) . . ?
C6 C5 N4 121.6(10) . . ?
C5 C6 C7 122.5(10) . . ?
C8 C7 C6 114.5(9) . . ?
C8 C7 C7 123.1(6) . 6_565 ?
C6 C7 C7 122.3(6) . 6_565 ?
C7 C8 C9 123.0(10) . . ?
N4 C9 C8 120.2(10) . . ?
N5 C10 C11 124.3(10) . . ?
C10 C11 C12 121.1(10) . . ?
C11 C12 C13 114.6(9) . . ?
C11 C12 C12 122.5(6) . 6_565 ?
C13 C12 C12 122.7(6) . 6_565 ?
C14 C13 C12 121.3(10) . . ?
N5 C14 C13 122.2(10) . . ?
C16 C15 C19 109.7(11) . . ?
C16 C15 C20 126.4(14) . . ?
C19 C15 C20 123.8(14) . . ?
C16 C15 Rh1 72.7(8) . . ?
C19 C15 Rh1 71.9(6) . . ?
C20 C15 Rh1 124.4(9) . . ?
C15 C16 C17 107.0(12) . . ?
C15 C16 C21 125.7(14) . . ?
C17 C16 C21 127.3(14) . . ?
C15 C16 Rh1 70.6(7) . . ?
C17 C16 Rh1 69.2(6) . . ?
C21 C16 Rh1 125.7(9) . . ?
C18 C17 C16 108.7(12) . . ?
C18 C17 C22 128.2(12) . . ?
C16 C17 C22 123.0(13) . . ?
C18 C17 Rh1 71.8(7) . . ?
C16 C17 Rh1 70.9(6) . . ?
C22 C17 Rh1 126.0(8) . . ?
C17 C18 C19 107.3(10) . . ?
C17 C18 C23 127.7(13) . . ?
C19 C18 C23 125.0(13) . . ?
C17 C18 Rh1 70.3(6) . . ?
C19 C18 Rh1 71.5(7) . . ?
C23 C18 Rh1 124.8(9) . . ?
C18 C19 C15 107.2(10) . . ?
C18 C19 C24 129.8(12) . . ?
C15 C19 C24 122.8(12) . . ?
C18 C19 Rh1 70.1(7) . . ?
C15 C19 Rh1 68.9(7) . . ?
C24 C19 Rh1 122.0(8) . . ?
C26 C25 C29 108.0(13) . . ?
C26 C25 C30 124.9(17) . . ?
C29 C25 C30 127.1(17) . . ?
C26 C25 Rh2 72.1(7) . . ?
C29 C25 Rh2 69.3(6) . . ?
C30 C25 Rh2 127.1(12) . . ?
C25 C26 C27 106.4(13) . . ?
C25 C26 C31 129.6(18) . . ?
C27 C26 C31 123.6(17) . . ?
C25 C26 Rh2 69.5(6) . . ?
C27 C26 Rh2 67.9(7) . . ?
C31 C26 Rh2 121.9(11) . . ?
C28 C27 C32 128(2) . . ?
C28 C27 C26 109.6(15) . . ?
C32 C27 C26 121.7(19) . . ?
C28 C27 Rh2 72.4(8) . . ?
C32 C27 Rh2 126.2(12) . . ?
C26 C27 Rh2 72.8(8) . . ?
C27 C28 C29 107.7(15) . . ?
C27 C28 C33 126.9(19) . . ?
C29 C28 C33 125.3(18) . . ?
C27 C28 Rh2 69.3(8) . . ?
C29 C28 Rh2 69.3(7) . . ?
C33 C28 Rh2 122.9(11) . . ?
C28 C29 C25 108.1(12) . . ?
C28 C29 C34 124.4(17) . . ?
C25 C29 C34 127.4(17) . . ?
C28 C29 Rh2 71.8(7) . . ?
C25 C29 Rh2 71.2(7) . . ?
C34 C29 Rh2 124.8(9) . . ?
C35 N7 C39 112.8(16) . . ?
C35 N7 Cu1 120.2(13) . . ?
C39 N7 Cu1 127.0(12) . . ?
N7 C35 C36 126(2) . . ?
C37 C36 C35 120.2(17) . . ?
C36 C37 C38 113.2(14) . . ?
C36 C37 C37 121.9(9) . 6_565 ?
C38 C37 C37 124.9(10) . 6_565 ?
C39 C38 C37 123(2) . . ?
C38 C39 N7 125(2) . . ?
C43 O17 Cu1 128.2(8) . . ?
F3 C40 F2 111(2) . . ?
F3 C40 F1 109.3(15) . . ?
F2 C40 F1 108.6(17) . . ?
F3 C40 S1 111.7(15) . . ?
F2 C40 S1 108.8(11) . . ?
F1 C40 S1 107.1(15) . . ?
O11 S2 O13 120.6(17) . . ?
O11 S2 O12 117.0(13) . . ?
O13 S2 O12 114.0(15) . . ?
O11 S2 C41 103(2) . . ?
O13 S2 C41 105(2) . . ?
O12 S2 C41 91(2) . . ?
F4 C41 F6 105(3) . . ?
F4 C41 F5 102(3) . . ?
F6 C41 F5 94(3) . . ?
F4 C41 S2 119(3) . . ?
F6 C41 S2 118(3) . . ?
F5 C41 S2 114(3) . . ?

_refine_diff_density_max         2.818
_refine_diff_density_min         -1.196
_refine_diff_density_rms         0.201

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_complex10
_database_code_depnum_ccdc_archive 'CCDC 1483419'
_audit_update_record             
;
2017-01-16 deposited with the CCDC.	2023-07-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C194 H244 Cu4 F30 N28 Na2 O82 Rh8 S10'
_chemical_formula_weight         6294.18

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'
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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh 0.0927 3.6045 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.1353 0.1239 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      cubic
_space_group_IT_number           204
_space_group_name_H-M_alt        'I m -3'
_space_group_name_Hall           '-I 2 2 3'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'z+1/2, x+1/2, y+1/2'
'z+1/2, -x+1/2, -y+1/2'
'-z+1/2, -x+1/2, y+1/2'
'-z+1/2, x+1/2, -y+1/2'
'y+1/2, z+1/2, x+1/2'
'-y+1/2, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x+1/2'
'-y+1/2, -z+1/2, x+1/2'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-z, -x, -y'
'-z, x, y'
'z, x, -y'
'z, -x, y'
'-y, -z, -x'
'y, -z, x'
'-y, z, x'
'y, z, -x'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'-z+1/2, -x+1/2, -y+1/2'
'-z+1/2, x+1/2, y+1/2'
'z+1/2, x+1/2, -y+1/2'
'z+1/2, -x+1/2, y+1/2'
'-y+1/2, -z+1/2, -x+1/2'
'y+1/2, -z+1/2, x+1/2'
'-y+1/2, z+1/2, x+1/2'
'y+1/2, z+1/2, -x+1/2'

_cell_length_a                   33.6001(9)
_cell_length_b                   33.6001(9)
_cell_length_c                   33.6001(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     37933(3)
_cell_formula_units_Z            6
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9725
_cell_measurement_theta_min      3.22
_cell_measurement_theta_max      72.40

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.653
_exptl_crystal_F_000             19128
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    6.241
_shelx_estimated_absorpt_T_min   0.225
_shelx_estimated_absorpt_T_max   0.400
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.538
_exptl_absorpt_correction_T_max  0.754
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            79440
_diffrn_reflns_av_unetI/netI     0.0203
_diffrn_reflns_av_R_equivalents  0.0484
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         2.630
_diffrn_reflns_theta_max         72.397
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6602
_reflns_number_gt                5943
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 20 ISOR, 2 SIMU and 9 DFIX instructions were used to 
 restrain anions, solvents and bpe linkers so that there were 
 201 restraints in the data. Hydrogen of bpe ligands and 
 methanol molecule could not be found and others were put in 
 calculated positions. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
; 
 w=1/[σ²(Fo²)+(0.1026P)²+118.7449P] 
 where P=(Fo²+2Fc²)/3 
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6602
_refine_ls_number_parameters     427
_refine_ls_number_restraints     201
_refine_ls_R_factor_all          0.0530
_refine_ls_R_factor_gt           0.0488
_refine_ls_wR_factor_ref         0.1585
_refine_ls_wR_factor_gt          0.1526
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_restrained_S_all      1.120
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000

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
1 0.000 0.000 0.000 161.0 83.8
2 0.500 0.000 0.000 304.4 72.9
3 0.461 -0.022 0.252 8066.7 2081.3
4 0.500 0.000 0.500 304.6 72.4
5 0.000 0.000 0.500 304.6 74.6
6 0.125 0.125 0.125 7.9 0.4
7 0.875 0.125 0.125 7.9 0.6
8 0.125 0.125 0.875 7.9 0.6
9 0.875 0.125 0.875 7.9 0.9
10 0.000 0.500 0.000 304.6 72.4
11 0.500 0.500 0.000 304.6 74.6
12 0.375 0.375 0.375 7.9 1.9
13 0.625 0.375 0.375 7.9 1.7
14 0.375 0.375 0.625 7.9 1.6
15 0.625 0.375 0.625 7.9 1.4
16 0.500 0.500 0.500 161.0 83.8
17 0.000 0.500 0.500 304.4 72.9
18 0.375 0.625 0.375 7.9 0.9
19 0.625 0.625 0.375 7.9 0.6
20 0.375 0.625 0.625 7.9 0.6
21 0.625 0.625 0.625 7.9 0.4
22 0.125 0.875 0.125 7.9 1.4
23 0.875 0.875 0.125 7.9 1.6
24 0.125 0.875 0.875 7.9 1.7
25 0.875 0.875 0.875 7.9 1.9
_platon_squeeze_details          
; 
 In asymmetric unit of this data, there were disordered 
 anions and solvents (seven-twelfth triflate anions, one 
 methanol and one water molecules) which could not be 
 restrained properly. Therefore, SQUEEZE algorithm was used 
 to omit them. 
;

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 0.20125(2) 0.40762(2) 0.34521(2) 0.02597(13) Uani 1 1 d . . . . .
Cu1 Cu 0.20058(3) 0.40452(3) 0.5000 0.0529(3) Uani 1 2 d S T P . .
Na1 Na 0.23890(13) 0.5000 0.5000 0.0509(9) Uani 1 4 d S T P . .
N1 N 0.20184(8) 0.46854(8) 0.35532(8) 0.0232(6) Uani 1 1 d . . . . .
N2 N 0.20245(11) 0.5000 0.33173(11) 0.0230(8) Uani 1 2 d S T P . .
N3 N 0.13923(11) 0.41150(11) 0.34715(12) 0.0431(8) Uani 1 1 d . . . . .
N4 N 0.1421(2) 0.4008(2) 0.5000 0.0720(19) Uani 1 2 d S TU P . .
N5 N 0.21294(19) 0.32512(16) 0.5000 0.0480(13) Uani 1 2 d S T P . .
O1 O 0.19883(9) 0.41172(8) 0.40815(8) 0.0348(6) Uani 1 1 d . . . . .
O2 O 0.20067(10) 0.45301(8) 0.45962(8) 0.0411(7) Uani 1 1 d . . . . .
O3 O 0.2079(3) 0.3546(2) 0.4771(2) 0.0572(19) Uani 0.5 1 d . . P . .
O4 O 0.2106(3) 0.3332(3) 0.5370(2) 0.0595(19) Uani 0.5 1 d . . P . .
O5 O 0.2196(2) 0.29149(18) 0.4889(2) 0.064(3) Uani 0.5 1 d . . P . .
O6 O 0.2498(7) 0.2472(8) 0.1976(6) 0.098(7) Uani 0.5 1 d . U P . .
S2 S 0.30666(9) 0.5000 0.41991(8) 0.1063(11) Uani 1 2 d DS TU P . .
S1 S 0.23599(8) 0.23599(8) 0.23599(8) 0.0663(10) Uani 0.5 3 d S T P . .
C20 C 0.23599(8) 0.23599(8) 0.23599(8) 0.0663(10) Uani 0.5 3 d S T P . .
F1 F 0.2384(6) 0.2384(5) 0.1949(5) 0.088(5) Uani 0.5 1 d . U P . .
C1 C 0.20091(10) 0.47964(10) 0.39409(10) 0.0248(7) Uani 1 1 d . . . . .
C2 C 0.20006(12) 0.44643(11) 0.42319(10) 0.0305(8) Uani 1 1 d . . . . .
C3 C 0.11897(14) 0.43595(16) 0.32205(17) 0.0541(12) Uani 1 1 d . . . . .
H3 H 0.1335 0.4523 0.3041 0.065 Uiso 1 1 calc R U . . .
C4 C 0.07805(17) 0.4377(2) 0.3220(3) 0.080(2) Uani 1 1 d . . . . .
H4 H 0.0649 0.4546 0.3035 0.096 Uiso 1 1 calc R U . . .
C5 C 0.0555(2) 0.4154(3) 0.3486(3) 0.105(3) Uani 1 1 d . U . . .
C6 C 0.0768(2) 0.3906(3) 0.3737(3) 0.106(3) Uani 1 1 d . U . . .
H6 H 0.0626 0.3741 0.3918 0.127 Uiso 1 1 calc R U . . .
C7 C 0.11880(19) 0.38892(18) 0.3732(2) 0.0697(16) Uani 1 1 d . . . . .
H7 H 0.1326 0.3720 0.3912 0.084 Uiso 1 1 calc R U . . .
C8 C 0.0151(4) 0.4047(4) 0.3618(5) 0.077(4) Uani 0.5 1 d . U P . .
C9 C -0.0108(3) 0.4240(4) 0.3380(4) 0.069(3) Uani 0.5 1 d . U P . .
C10 C 0.20264(15) 0.35886(15) 0.30409(15) 0.0515(12) Uani 1 1 d . . . . .
C11 C 0.22051(15) 0.39330(15) 0.28664(12) 0.0480(11) Uani 1 1 d . . . . .
C12 C 0.25460(14) 0.40356(12) 0.31041(13) 0.0400(9) Uani 1 1 d . . . . .
C13 C 0.25669(13) 0.37633(12) 0.34237(12) 0.0398(9) Uani 1 1 d . . . . .
C14 C 0.22385(15) 0.34852(12) 0.33903(14) 0.0451(10) Uani 1 1 d . . . . .
C15 C 0.1663(2) 0.3367(2) 0.2896(2) 0.090(2) Uani 1 1 d . . . . .
H15A H 0.1745 0.3141 0.2733 0.134 Uiso 1 1 calc R U . . .
H15B H 0.1497 0.3547 0.2737 0.134 Uiso 1 1 calc R U . . .
H15C H 0.1510 0.3271 0.3125 0.134 Uiso 1 1 calc R U . . .
C16 C 0.2080(2) 0.4133(2) 0.24951(16) 0.086(2) Uani 1 1 d . . . . .
H16A H 0.2202 0.3999 0.2267 0.129 Uiso 1 1 calc R U . . .
H16B H 0.2166 0.4412 0.2501 0.129 Uiso 1 1 calc R U . . .
H16C H 0.1790 0.4121 0.2471 0.129 Uiso 1 1 calc R U . . .
C17 C 0.28206(18) 0.43801(16) 0.30303(19) 0.0653(16) Uani 1 1 d . . . . .
H17A H 0.2933 0.4471 0.3284 0.098 Uiso 1 1 calc R U . . .
H17B H 0.2672 0.4598 0.2906 0.098 Uiso 1 1 calc R U . . .
H17C H 0.3036 0.4296 0.2853 0.098 Uiso 1 1 calc R U . . .
C18 C 0.28694(17) 0.3760(2) 0.37489(18) 0.0657(15) Uani 1 1 d . . . . .
H18A H 0.3084 0.3575 0.3680 0.099 Uiso 1 1 calc R U . . .
H18B H 0.2744 0.3673 0.3998 0.099 Uiso 1 1 calc R U . . .
H18C H 0.2979 0.4028 0.3783 0.099 Uiso 1 1 calc R U . . .
C19 C 0.2153(2) 0.31584(15) 0.3668(2) 0.0735(18) Uani 1 1 d . . . . .
H19A H 0.1866 0.3104 0.3668 0.110 Uiso 1 1 calc R U . . .
H19B H 0.2237 0.3234 0.3936 0.110 Uiso 1 1 calc R U . . .
H19C H 0.2297 0.2919 0.3584 0.110 Uiso 1 1 calc R U . . .
C25 C 0.0588(5) 0.3951(7) 0.5000 0.140(5) Uani 1 2 d S TU P . .
O9 O 0.3053(4) 0.5000 0.3820(3) 0.188(6) Uani 1 2 d DS TU P . .
C22 C 0.2950(4) 0.3942(6) 0.5000 0.123(5) Uani 1 2 d S T P . .
O8 O 0.2918(4) 0.4530(4) 0.4242(5) 0.122(4) Uani 0.5 1 d . U P . .
C27 C 0.1201(5) 0.3708(5) 0.4844(6) 0.106(5) Uani 0.5 1 d . U P . .
C23 C 0.1197(6) 0.4354(6) 0.5000 0.154(5) Uani 1 2 d S TU P . .
C26 C 0.0801(7) 0.3678(7) 0.4804(7) 0.128(6) Uani 0.5 1 d . U P . .
C24 C 0.0771(7) 0.4325(8) 0.5000 0.188(6) Uani 1 2 d S TU P . .
C21 C 0.3572(5) 0.4869(9) 0.4295(7) 0.225(7) Uani 0.5 1 d D U P . .
F2 F 0.3748(8) 0.4678(8) 0.3985(7) 0.265(9) Uani 0.5 1 d D U P . .
F4 F 0.3646(7) 0.4726(7) 0.4656(6) 0.232(8) Uani 0.5 1 d D U P . .
O10 O 0.2615(3) 0.4069(3) 0.4855(2) 0.180(4) Uani 1 1 d . . . . .
O7 O 0.2881(3) 0.5142(3) 0.4518(3) 0.098(4) Uani 0.5 1 d . U P . .
F3 F 0.3786(8) 0.5214(8) 0.4328(8) 0.268(10) Uani 0.5 1 d D U P . .
C28 C 0.0163(9) 0.3908(8) 0.5000 0.224(8) Uani 1 2 d DS TU P . .
C29 C -0.0124(12) 0.4217(9) 0.5000 0.282(12) Uani 1 2 d DS TU P . .


_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 N1 2.075(3) . ?
Rh1 N3 2.089(4) . ?
Rh1 O1 2.121(3) . ?
Rh1 C11 2.127(4) . ?
Rh1 C14 2.136(4) . ?
Rh1 C13 2.141(4) . ?
Rh1 C10 2.144(4) . ?
Rh1 C12 2.145(4) . ?
Cu1 O3 1.862(7) 26_556 ?
Cu1 O3 1.862(7) . ?
Cu1 N4 1.969(8) . ?
Cu1 O10 2.104(11) 26_556 ?
Cu1 O10 2.104(11) . ?
Cu1 O2 2.120(3) . ?
Cu1 O2 2.120(3) 26_556 ?
Cu1 Na1 3.4570(19) . ?
Na1 O7 2.364(11) 26_556 ?
Na1 O7 2.364(11) 4_566 ?
Na1 O7 2.364(11) 27_565 ?
Na1 O7 2.364(11) . ?
Na1 O2 2.446(4) 4_566 ?
Na1 O2 2.446(4) 26_556 ?
Na1 O2 2.446(4) 27_565 ?
Na1 O2 2.446(4) . ?
Na1 Cu1 3.4569(19) 27_565 ?
N1 N2 1.321(4) . ?
N1 C1 1.355(4) . ?
N2 N1 1.321(4) 27_565 ?
N3 C7 1.347(7) . ?
N3 C3 1.360(7) . ?
N4 C27 1.357(18) 26_556 ?
N4 C27 1.357(18) . ?
N4 C23 1.38(2) . ?
N5 O5 1.211(8) . ?
N5 O5 1.211(8) 26_556 ?
N5 O3 1.265(8) 26_556 ?
N5 O3 1.265(8) . ?
N5 O4 1.274(7) . ?
N5 O4 1.274(7) 26_556 ?
O1 C2 1.272(5) . ?
O2 C2 1.244(5) . ?
O3 O4 0.865(9) 26_556 ?
O3 O3 1.537(14) 26_556 ?
O4 O3 0.865(9) 26_556 ?
O4 O5 1.677(10) 26_556 ?
O5 O5 0.746(15) 26_556 ?
O5 O4 1.677(10) 26_556 ?
O6 S1 1.42(2) . ?
S2 O9 1.273(10) . ?
S2 O7 1.328(10) . ?
S2 O7 1.328(10) 27_565 ?
S2 O8 1.663(14) . ?
S2 O8 1.664(14) 27_565 ?
S2 C21 1.782(17) 27_565 ?
S2 C21 1.782(17) . ?
S1 F1 1.386(18) 5 ?
S1 F1 1.386(18) 9 ?
S1 F1 1.386(18) . ?
S1 O6 1.42(2) 5 ?
S1 O6 1.42(2) 9 ?
S1 S1 1.630(9) 37 ?
S1 C20 1.630(9) 37 ?
C1 C1 1.368(7) 27_565 ?
C1 C2 1.484(5) . ?
C3 C4 1.376(7) . ?
C4 C5 1.391(13) . ?
C5 C6 1.386(15) . ?
C5 C8 1.470(14) . ?
C5 C9 1.571(13) 28 ?
C6 C7 1.414(10) . ?
C8 C8 1.02(2) 28 ?
C8 C9 1.038(18) 28 ?
C8 C9 1.346(16) . ?
C9 C9 0.723(19) 28 ?
C9 C8 1.038(18) 28 ?
C9 C5 1.571(13) 28 ?
C10 C14 1.417(7) . ?
C10 C11 1.429(8) . ?
C10 C15 1.510(8) . ?
C11 C12 1.438(7) . ?
C11 C16 1.478(7) . ?
C12 C13 1.413(6) . ?
C12 C17 1.501(7) . ?
C13 C14 1.450(7) . ?
C13 C18 1.492(7) . ?
C14 C19 1.469(7) . ?
C25 C26 1.34(3) . ?
C25 C26 1.34(3) 26_556 ?
C25 C24 1.40(3) . ?
C25 C28 1.44(3) . ?
C25 C29 1.79(4) 3_556 ?
C22 O10 1.300(14) . ?
C22 O10 1.300(14) 26_556 ?
O8 O7 1.446(18) 27_565 ?
C27 C27 1.05(4) 26_556 ?
C27 C26 1.35(3) . ?
C27 C26 1.79(3) 26_556 ?
C23 C24 1.43(3) . ?
C26 C26 1.32(5) 26_556 ?
C26 C27 1.79(3) 26_556 ?
C21 F3 0.78(3) 27_565 ?
C21 C21 0.88(6) 27_565 ?
C21 F4 1.331(18) . ?
C21 F2 1.358(18) . ?
C21 F3 1.369(18) . ?
C21 F4 1.84(4) 27_565 ?
F2 F3 1.21(3) 27_565 ?
F4 F3 1.22(3) 27_565 ?
F4 C21 1.84(4) 27_565 ?
O10 O10 0.976(17) 26_556 ?
O7 O7 0.96(2) 27_565 ?
O7 O8 1.446(18) 27_565 ?
F3 C21 0.78(3) 27_565 ?
F3 F2 1.21(3) 27_565 ?
F3 F4 1.22(3) 27_565 ?
F3 F3 1.44(5) 27_565 ?
C28 C29 1.05(3) 3_556 ?
C28 C28 1.09(6) 3_556 ?
C28 C29 1.416(19) . ?
C29 C29 0.83(8) 3_556 ?
C29 C28 1.05(3) 3_556 ?
C29 C25 1.79(4) 3_556 ?

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
N1 Rh1 N3 86.72(12) . . ?
N1 Rh1 O1 76.89(10) . . ?
N3 Rh1 O1 85.79(14) . . ?
N1 Rh1 C11 111.82(16) . . ?
N3 Rh1 C11 110.26(18) . . ?
O1 Rh1 C11 161.64(15) . . ?
N1 Rh1 C14 158.37(16) . . ?
N3 Rh1 C14 114.56(17) . . ?
O1 Rh1 C14 99.85(15) . . ?
C11 Rh1 C14 65.89(18) . . ?
N1 Rh1 C13 118.91(14) . . ?
N3 Rh1 C13 154.15(16) . . ?
O1 Rh1 C13 96.31(14) . . ?
C11 Rh1 C13 65.35(17) . . ?
C14 Rh1 C13 39.64(18) . . ?
N1 Rh1 C10 149.22(17) . . ?
N3 Rh1 C10 95.13(17) . . ?
O1 Rh1 C10 133.89(17) . . ?
C11 Rh1 C10 39.1(2) . . ?
C14 Rh1 C10 38.67(19) . . ?
C13 Rh1 C10 64.99(18) . . ?
N1 Rh1 C12 98.28(13) . . ?
N3 Rh1 C12 148.73(17) . . ?
O1 Rh1 C12 125.45(15) . . ?
C11 Rh1 C12 39.35(19) . . ?
C14 Rh1 C12 65.84(17) . . ?
C13 Rh1 C12 38.49(16) . . ?
C10 Rh1 C12 65.28(18) . . ?
O3 Cu1 O3 48.8(4) 26_556 . ?
O3 Cu1 N4 94.3(3) 26_556 . ?
O3 Cu1 N4 94.3(3) . . ?
O3 Cu1 O10 79.1(4) 26_556 26_556 ?
O3 Cu1 O10 90.1(4) . 26_556 ?
N4 Cu1 O10 166.5(2) . 26_556 ?
O3 Cu1 O10 90.1(4) 26_556 . ?
O3 Cu1 O10 79.1(4) . . ?
N4 Cu1 O10 166.5(2) . . ?
O10 Cu1 O10 26.8(5) 26_556 . ?
O3 Cu1 O2 163.1(2) 26_556 . ?
O3 Cu1 O2 115.4(2) . . ?
N4 Cu1 O2 92.83(19) . . ?
O10 Cu1 O2 96.8(3) 26_556 . ?
O10 Cu1 O2 79.7(3) . . ?
O3 Cu1 O2 115.4(2) 26_556 26_556 ?
O3 Cu1 O2 163.1(2) . 26_556 ?
N4 Cu1 O2 92.83(19) . 26_556 ?
O10 Cu1 O2 79.7(3) 26_556 26_556 ?
O10 Cu1 O2 96.8(3) . 26_556 ?
O2 Cu1 O2 79.57(15) . 26_556 ?
O3 Cu1 Na1 142.0(3) 26_556 . ?
O3 Cu1 Na1 142.0(3) . . ?
N4 Cu1 Na1 115.5(2) . . ?
O10 Cu1 Na1 66.6(3) 26_556 . ?
O10 Cu1 Na1 66.6(3) . . ?
O2 Cu1 Na1 44.47(9) . . ?
O2 Cu1 Na1 44.47(9) 26_556 . ?
O7 Na1 O7 23.3(5) 26_556 4_566 ?
O7 Na1 O7 91.2(6) 26_556 27_565 ?
O7 Na1 O7 86.5(6) 4_566 27_565 ?
O7 Na1 O7 86.5(6) 26_556 . ?
O7 Na1 O7 91.2(6) 4_566 . ?
O7 Na1 O7 23.3(5) 27_565 . ?
O7 Na1 O2 81.8(3) 26_556 4_566 ?
O7 Na1 O2 96.7(3) 4_566 4_566 ?
O7 Na1 O2 151.4(3) 27_565 4_566 ?
O7 Na1 O2 128.1(3) . 4_566 ?
O7 Na1 O2 96.7(3) 26_556 26_556 ?
O7 Na1 O2 81.8(3) 4_566 26_556 ?
O7 Na1 O2 128.1(3) 27_565 26_556 ?
O7 Na1 O2 151.4(3) . 26_556 ?
O2 Na1 O2 80.39(16) 4_566 26_556 ?
O7 Na1 O2 128.1(3) 26_556 27_565 ?
O7 Na1 O2 151.4(3) 4_566 27_565 ?
O7 Na1 O2 96.7(3) 27_565 27_565 ?
O7 Na1 O2 81.8(3) . 27_565 ?
O2 Na1 O2 67.38(15) 4_566 27_565 ?
O2 Na1 O2 116.6(2) 26_556 27_565 ?
O7 Na1 O2 151.4(3) 26_556 . ?
O7 Na1 O2 128.1(3) 4_566 . ?
O7 Na1 O2 81.8(3) 27_565 . ?
O7 Na1 O2 96.8(3) . . ?
O2 Na1 O2 116.6(2) 4_566 . ?
O2 Na1 O2 67.38(15) 26_556 . ?
O2 Na1 O2 80.39(16) 27_565 . ?
O7 Na1 Cu1 94.2(3) 26_556 27_565 ?
O7 Na1 Cu1 116.6(3) 4_566 27_565 ?
O7 Na1 Cu1 116.6(3) 27_565 27_565 ?
O7 Na1 Cu1 94.2(3) . 27_565 ?
O2 Na1 Cu1 37.39(6) 4_566 27_565 ?
O2 Na1 Cu1 113.79(14) 26_556 27_565 ?
O2 Na1 Cu1 37.39(6) 27_565 27_565 ?
O2 Na1 Cu1 113.79(14) . 27_565 ?
O7 Na1 Cu1 116.6(3) 26_556 . ?
O7 Na1 Cu1 94.2(3) 4_566 . ?
O7 Na1 Cu1 94.2(3) 27_565 . ?
O7 Na1 Cu1 116.6(3) . . ?
O2 Na1 Cu1 113.79(14) 4_566 . ?
O2 Na1 Cu1 37.39(6) 26_556 . ?
O2 Na1 Cu1 113.79(14) 27_565 . ?
O2 Na1 Cu1 37.38(6) . . ?
Cu1 Na1 Cu1 136.27(14) 27_565 . ?
N2 N1 C1 110.9(3) . . ?
N2 N1 Rh1 133.7(2) . . ?
C1 N1 Rh1 115.4(2) . . ?
N1 N2 N1 106.3(4) 27_565 . ?
C7 N3 C3 119.3(5) . . ?
C7 N3 Rh1 119.6(4) . . ?
C3 N3 Rh1 121.2(3) . . ?
C27 N4 C27 45.5(16) 26_556 . ?
C27 N4 C23 109.1(12) 26_556 . ?
C27 N4 C23 109.1(12) . . ?
C27 N4 Cu1 126.2(9) 26_556 . ?
C27 N4 Cu1 126.2(9) . . ?
C23 N4 Cu1 119.4(10) . . ?
O5 N5 O5 35.9(7) . 26_556 ?
O5 N5 O3 160.5(6) . 26_556 ?
O5 N5 O3 124.6(5) 26_556 26_556 ?
O5 N5 O3 124.6(5) . . ?
O5 N5 O3 160.5(6) 26_556 . ?
O3 N5 O3 74.8(8) 26_556 . ?
O5 N5 O4 120.7(6) . . ?
O5 N5 O4 84.8(5) 26_556 . ?
O3 N5 O4 39.9(4) 26_556 . ?
O3 N5 O4 114.7(7) . . ?
O5 N5 O4 84.8(5) . 26_556 ?
O5 N5 O4 120.7(6) 26_556 26_556 ?
O3 N5 O4 114.7(7) 26_556 26_556 ?
O3 N5 O4 39.9(4) . 26_556 ?
O4 N5 O4 154.4(9) . 26_556 ?
C2 O1 Rh1 117.0(2) . . ?
C2 O2 Cu1 119.5(2) . . ?
C2 O2 Na1 132.0(3) . . ?
Cu1 O2 Na1 98.15(11) . . ?
O4 O3 N5 70.7(7) 26_556 . ?
O4 O3 O3 123.2(7) 26_556 26_556 ?
N5 O3 O3 52.6(4) . 26_556 ?
O4 O3 Cu1 171.1(8) 26_556 . ?
N5 O3 Cu1 118.2(5) . . ?
O3 O3 Cu1 65.6(2) 26_556 . ?
O3 O4 N5 69.5(7) 26_556 . ?
O3 O4 O5 115.4(8) 26_556 26_556 ?
N5 O4 O5 46.0(4) . 26_556 ?
O5 O5 N5 72.1(4) 26_556 . ?
O5 O5 O4 121.2(4) 26_556 26_556 ?
N5 O5 O4 49.2(4) . 26_556 ?
O9 S2 O7 142.0(8) . . ?
O9 S2 O7 142.0(8) . 27_565 ?
O7 S2 O7 42.2(10) . 27_565 ?
O9 S2 O8 94.3(6) . . ?
O7 S2 O8 97.5(8) . . ?
O7 S2 O8 56.5(7) 27_565 . ?
O9 S2 O8 94.3(6) . 27_565 ?
O7 S2 O8 56.5(7) . 27_565 ?
O7 S2 O8 97.5(8) 27_565 27_565 ?
O8 S2 O8 143.5(11) . 27_565 ?
O9 S2 C21 102.4(10) . 27_565 ?
O7 S2 C21 102.3(10) . 27_565 ?
O7 S2 C21 113.0(10) 27_565 27_565 ?
O8 S2 C21 120.3(11) . 27_565 ?
O8 S2 C21 92.1(11) 27_565 27_565 ?
O9 S2 C21 102.4(10) . . ?
O7 S2 C21 113.0(10) . . ?
O7 S2 C21 102.3(10) 27_565 . ?
O8 S2 C21 92.1(11) . . ?
O8 S2 C21 120.3(12) 27_565 . ?
C21 S2 C21 29(2) 27_565 . ?
F1 S1 F1 96.5(10) 5 9 ?
F1 S1 F1 96.5(10) 5 . ?
F1 S1 F1 96.5(10) 9 . ?
F1 S1 O6 20.1(14) 5 5 ?
F1 S1 O6 111.2(14) 9 5 ?
F1 S1 O6 107.4(15) . 5 ?
F1 S1 O6 107.4(15) 5 9 ?
F1 S1 O6 20.1(14) 9 9 ?
F1 S1 O6 111.2(14) . 9 ?
O6 S1 O6 116.7(6) 5 9 ?
F1 S1 O6 111.2(14) 5 . ?
F1 S1 O6 107.4(15) 9 . ?
F1 S1 O6 20.1(14) . . ?
O6 S1 O6 116.7(6) 5 . ?
O6 S1 O6 116.7(6) 9 . ?
F1 S1 S1 120.5(8) 5 37 ?
F1 S1 S1 120.5(8) 9 37 ?
F1 S1 S1 120.5(8) . 37 ?
O6 S1 S1 100.5(9) 5 37 ?
O6 S1 S1 100.5(9) 9 37 ?
O6 S1 S1 100.5(9) . 37 ?
F1 S1 C20 120.5(8) 5 37 ?
F1 S1 C20 120.5(8) 9 37 ?
F1 S1 C20 120.5(8) . 37 ?
O6 S1 C20 100.5(9) 5 37 ?
O6 S1 C20 100.5(9) 9 37 ?
O6 S1 C20 100.5(9) . 37 ?
S1 S1 C20 0.0(4) 37 37 ?
N1 C1 C1 105.96(19) . 27_565 ?
N1 C1 C2 115.3(3) . . ?
C1 C1 C2 138.75(19) 27_565 . ?
O2 C2 O1 123.7(3) . . ?
O2 C2 C1 121.0(3) . . ?
O1 C2 C1 115.4(3) . . ?
N3 C3 C4 121.8(6) . . ?
C3 C4 C5 121.4(8) . . ?
C6 C5 C4 115.8(6) . . ?
C6 C5 C8 98.4(10) . . ?
C4 C5 C8 145.8(11) . . ?
C6 C5 C9 137.9(10) . 28 ?
C4 C5 C9 106.1(10) . 28 ?
C8 C5 C9 39.7(7) . 28 ?
C5 C6 C7 122.1(8) . . ?
N3 C7 C6 119.6(7) . . ?
C8 C8 C9 81.8(9) 28 28 ?
C8 C8 C9 49.7(7) 28 . ?
C9 C8 C9 32.1(10) 28 . ?
C8 C8 C5 157.2(8) 28 . ?
C9 C8 C5 75.4(11) 28 . ?
C9 C8 C5 107.5(11) . . ?
C9 C9 C8 98.2(9) 28 28 ?
C9 C9 C8 49.7(7) 28 . ?
C8 C9 C8 48.4(13) 28 . ?
C9 C9 C5 163.1(7) 28 28 ?
C8 C9 C5 64.9(10) 28 28 ?
C8 C9 C5 113.3(12) . 28 ?
C14 C10 C11 109.1(4) . . ?
C14 C10 C15 123.6(6) . . ?
C11 C10 C15 127.3(6) . . ?
C14 C10 Rh1 70.4(2) . . ?
C11 C10 Rh1 69.8(2) . . ?
C15 C10 Rh1 124.4(4) . . ?
C10 C11 C12 107.5(4) . . ?
C10 C11 C16 126.5(6) . . ?
C12 C11 C16 125.9(6) . . ?
C10 C11 Rh1 71.1(2) . . ?
C12 C11 Rh1 71.0(2) . . ?
C16 C11 Rh1 126.3(4) . . ?
C13 C12 C11 107.8(4) . . ?
C13 C12 C17 126.5(5) . . ?
C11 C12 C17 125.6(5) . . ?
C13 C12 Rh1 70.6(2) . . ?
C11 C12 Rh1 69.7(2) . . ?
C17 C12 Rh1 123.7(3) . . ?
C12 C13 C14 108.7(4) . . ?
C12 C13 C18 126.6(5) . . ?
C14 C13 C18 124.7(4) . . ?
C12 C13 Rh1 70.9(2) . . ?
C14 C13 Rh1 70.0(2) . . ?
C18 C13 Rh1 124.3(3) . . ?
C10 C14 C13 106.8(4) . . ?
C10 C14 C19 127.6(5) . . ?
C13 C14 C19 125.6(5) . . ?
C10 C14 Rh1 71.0(2) . . ?
C13 C14 Rh1 70.4(2) . . ?
C19 C14 Rh1 124.3(4) . . ?
C26 C25 C26 59(2) . 26_556 ?
C26 C25 C24 112.3(16) . . ?
C26 C25 C24 112.3(16) 26_556 . ?
C26 C25 C28 117.6(19) . . ?
C26 C25 C28 117.6(19) 26_556 . ?
C24 C25 C28 122(2) . . ?
C26 C25 C29 143.7(14) . 3_556 ?
C26 C25 C29 143.7(14) 26_556 3_556 ?
C24 C25 C29 86.4(19) . 3_556 ?
C28 C25 C29 35.6(11) . 3_556 ?
O10 C22 O10 44.1(9) . 26_556 ?
O7 O8 S2 50.0(6) 27_565 . ?
C27 C27 C26 95.7(13) 26_556 . ?
C27 C27 N4 67.2(8) 26_556 . ?
C26 C27 N4 129.3(19) . . ?
C27 C27 C26 48.7(9) 26_556 26_556 ?
C26 C27 C26 47.0(18) . 26_556 ?
N4 C27 C26 101.2(13) . 26_556 ?
N4 C23 C24 119.0(19) . . ?
C26 C26 C25 60.5(11) 26_556 . ?
C26 C26 C27 84.3(13) 26_556 . ?
C25 C26 C27 116(2) . . ?
C26 C26 C27 48.7(9) 26_556 26_556 ?
C25 C26 C27 92.2(16) . 26_556 ?
C27 C26 C27 35.7(14) . 26_556 ?
C25 C24 C23 120(2) . . ?
F3 C21 C21 111(4) 27_565 27_565 ?
F3 C21 F4 64(2) 27_565 . ?
C21 C21 F4 111.3(14) 27_565 . ?
F3 C21 F2 62(3) 27_565 . ?
C21 C21 F2 118.3(15) 27_565 . ?
F4 C21 F2 116.5(18) . . ?
F3 C21 F3 79(4) 27_565 . ?
C21 C21 F3 32.2(14) 27_565 . ?
F4 C21 F3 97.7(18) . . ?
F2 C21 F3 103.5(19) . . ?
F3 C21 S2 173(5) 27_565 . ?
C21 C21 S2 75.7(10) 27_565 . ?
F4 C21 S2 115.6(17) . . ?
F2 C21 S2 113.2(19) . . ?
F3 C21 S2 107.9(19) . . ?
F3 C21 F4 93(3) 27_565 27_565 ?
C21 C21 F4 42.4(10) 27_565 27_565 ?
F4 C21 F4 68.9(17) . 27_565 ?
F2 C21 F4 143(2) . 27_565 ?
F3 C21 F4 41.4(15) . 27_565 ?
S2 C21 F4 93.7(13) . 27_565 ?
F3 F2 C21 34.8(16) 27_565 . ?
F3 F4 C21 35.4(16) 27_565 . ?
F3 F4 C21 48.0(13) 27_565 27_565 ?
C21 F4 C21 26.4(17) . 27_565 ?
O10 O10 C22 68.0(4) 26_556 . ?
O10 O10 Cu1 76.6(2) 26_556 . ?
C22 O10 Cu1 138.0(9) . . ?
O7 O7 S2 68.9(5) 27_565 . ?
O7 O7 O8 139.7(7) 27_565 27_565 ?
S2 O7 O8 73.6(7) . 27_565 ?
O7 O7 Na1 78.3(3) 27_565 . ?
S2 O7 Na1 143.9(7) . . ?
O8 O7 Na1 130.8(9) 27_565 . ?
C21 F3 F2 83(3) 27_565 27_565 ?
C21 F3 F4 80(3) 27_565 27_565 ?
F2 F3 F4 140(4) 27_565 27_565 ?
C21 F3 C21 37(4) 27_565 . ?
F2 F3 C21 97(2) 27_565 . ?
F4 F3 C21 91(2) 27_565 . ?
C21 F3 F3 69(4) 27_565 27_565 ?
F2 F3 F3 107(2) 27_565 27_565 ?
F4 F3 F3 100(2) 27_565 27_565 ?
C21 F3 F3 32.2(14) . 27_565 ?
C29 C28 C28 83(3) 3_556 3_556 ?
C29 C28 C29 36(4) 3_556 . ?
C28 C28 C29 47.1(18) 3_556 . ?
C29 C28 C25 91(3) 3_556 . ?
C28 C28 C25 174.1(15) 3_556 . ?
C29 C28 C25 127(3) . . ?
C29 C29 C28 97(3) 3_556 3_556 ?
C29 C29 C28 47.1(18) 3_556 . ?
C28 C29 C28 50(3) 3_556 . ?
C29 C29 C25 150.2(13) 3_556 3_556 ?
C28 C29 C25 53(3) 3_556 3_556 ?
C28 C29 C25 103(2) . 3_556 ?

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
C1 N1 N2 N1 -0.1(5) . . . 27_565 ?
Rh1 N1 N2 N1 178.91(9) . . . 27_565 ?
O5 N5 O3 O4 3.8(12) . . . 26_556 ?
O5 N5 O3 O4 6(3) 26_556 . . 26_556 ?
O3 N5 O3 O4 -177.8(7) 26_556 . . 26_556 ?
O4 N5 O3 O4 -176.3(13) . . . 26_556 ?
O5 N5 O3 O3 -178.3(11) . . . 26_556 ?
O5 N5 O3 O3 -176(3) 26_556 . . 26_556 ?
O4 N5 O3 O3 1.5(5) . . . 26_556 ?
O4 N5 O3 O3 177.8(7) 26_556 . . 26_556 ?
O5 N5 O3 Cu1 -176.7(7) . . . . ?
O5 N5 O3 Cu1 -174(2) 26_556 . . . ?
O3 N5 O3 Cu1 1.6(9) 26_556 . . . ?
O4 N5 O3 Cu1 3.1(10) . . . . ?
O4 N5 O3 Cu1 179.4(12) 26_556 . . . ?
O3 Cu1 O3 N5 -1.4(8) 26_556 . . . ?
N4 Cu1 O3 N5 -93.3(7) . . . . ?
O10 Cu1 O3 N5 73.9(7) 26_556 . . . ?
O10 Cu1 O3 N5 98.5(7) . . . . ?
O2 Cu1 O3 N5 171.5(6) . . . . ?
O2 Cu1 O3 N5 21.2(15) 26_556 . . . ?
Na1 Cu1 O3 N5 124.0(6) . . . . ?
N4 Cu1 O3 O3 -91.93(15) . . . 26_556 ?
O10 Cu1 O3 O3 75.3(3) 26_556 . . 26_556 ?
O10 Cu1 O3 O3 99.9(3) . . . 26_556 ?
O2 Cu1 O3 O3 172.9(3) . . . 26_556 ?
O2 Cu1 O3 O3 22.6(8) 26_556 . . 26_556 ?
Na1 Cu1 O3 O3 125.4(4) . . . 26_556 ?
O5 N5 O4 O3 177.6(10) . . . 26_556 ?
O5 N5 O4 O3 176.8(10) 26_556 . . 26_556 ?
O3 N5 O4 O3 -2.3(8) . . . 26_556 ?
O4 N5 O4 O3 -8(3) 26_556 . . 26_556 ?
O5 N5 O4 O5 0.7(4) . . . 26_556 ?
O3 N5 O4 O5 -176.8(10) 26_556 . . 26_556 ?
O3 N5 O4 O5 -179.1(10) . . . 26_556 ?
O4 N5 O4 O5 175(2) 26_556 . . 26_556 ?
O3 N5 O5 O5 3(2) 26_556 . . 26_556 ?
O3 N5 O5 O5 178.6(9) . . . 26_556 ?
O4 N5 O5 O5 -1.2(6) . . . 26_556 ?
O4 N5 O5 O5 -178.9(6) 26_556 . . 26_556 ?
O5 N5 O5 O4 178.9(6) 26_556 . . 26_556 ?
O3 N5 O5 O4 -178(100) 26_556 . . 26_556 ?
O3 N5 O5 O4 -2.5(8) . . . 26_556 ?
O4 N5 O5 O4 177.7(12) . . . 26_556 ?
N2 N1 C1 C1 0.1(3) . . . 27_565 ?
Rh1 N1 C1 C1 -179.15(11) . . . 27_565 ?
N2 N1 C1 C2 179.9(3) . . . . ?
Rh1 N1 C1 C2 0.6(4) . . . . ?
Cu1 O2 C2 O1 1.0(6) . . . . ?
Na1 O2 C2 O1 137.8(3) . . . . ?
Cu1 O2 C2 C1 -178.8(3) . . . . ?
Na1 O2 C2 C1 -41.9(6) . . . . ?
Rh1 O1 C2 O2 -176.7(3) . . . . ?
Rh1 O1 C2 C1 3.1(4) . . . . ?
N1 C1 C2 O2 177.3(4) . . . . ?
C1 C1 C2 O2 -3.0(6) 27_565 . . . ?
N1 C1 C2 O1 -2.5(5) . . . . ?
C1 C1 C2 O1 177.2(2) 27_565 . . . ?
C7 N3 C3 C4 -1.3(8) . . . . ?
Rh1 N3 C3 C4 177.6(4) . . . . ?
N3 C3 C4 C5 2.0(10) . . . . ?
C3 C4 C5 C6 -2.1(11) . . . . ?
C3 C4 C5 C8 -178.7(15) . . . . ?
C3 C4 C5 C9 -177.6(7) . . . 28 ?
C4 C5 C6 C7 1.8(13) . . . . ?
C8 C5 C6 C7 179.8(9) . . . . ?
C9 C5 C6 C7 175.3(10) 28 . . . ?
C3 N3 C7 C6 0.9(8) . . . . ?
Rh1 N3 C7 C6 -178.0(5) . . . . ?
C5 C6 C7 N3 -1.2(12) . . . . ?
C6 C5 C8 C8 -175.0(16) . . . 28 ?
C4 C5 C8 C8 2(3) . . . 28 ?
C9 C5 C8 C8 0.2(14) 28 . . 28 ?
C6 C5 C8 C9 -175.2(13) . . . 28 ?
C4 C5 C8 C9 2(2) . . . 28 ?
C6 C5 C8 C9 -175.2(12) . . . . ?
C4 C5 C8 C9 2(2) . . . . ?
C9 C5 C8 C9 0.0(3) 28 . . . ?
C8 C8 C9 C9 179.999(9) 28 . . 28 ?
C5 C8 C9 C9 -0.1(5) . . . 28 ?
C9 C8 C9 C8 180.001(8) 28 . . 28 ?
C5 C8 C9 C8 179.9(5) . . . 28 ?
C8 C8 C9 C5 -0.1(5) 28 . . 28 ?
C9 C8 C9 C5 179.9(5) 28 . . 28 ?
C5 C8 C9 C5 179.8(11) . . . 28 ?
C14 C10 C11 C12 2.4(5) . . . . ?
C15 C10 C11 C12 -179.5(5) . . . . ?
Rh1 C10 C11 C12 62.0(3) . . . . ?
C14 C10 C11 C16 178.7(5) . . . . ?
C15 C10 C11 C16 -3.2(8) . . . . ?
Rh1 C10 C11 C16 -121.7(5) . . . . ?
C14 C10 C11 Rh1 -59.6(3) . . . . ?
C15 C10 C11 Rh1 118.5(5) . . . . ?
C10 C11 C12 C13 -1.5(5) . . . . ?
C16 C11 C12 C13 -177.8(4) . . . . ?
Rh1 C11 C12 C13 60.6(3) . . . . ?
C10 C11 C12 C17 -179.6(4) . . . . ?
C16 C11 C12 C17 4.0(7) . . . . ?
Rh1 C11 C12 C17 -117.5(4) . . . . ?
C10 C11 C12 Rh1 -62.1(3) . . . . ?
C16 C11 C12 Rh1 121.6(5) . . . . ?
C11 C12 C13 C14 0.1(4) . . . . ?
C17 C12 C13 C14 178.2(4) . . . . ?
Rh1 C12 C13 C14 60.0(3) . . . . ?
C11 C12 C13 C18 -179.1(4) . . . . ?
C17 C12 C13 C18 -1.0(7) . . . . ?
Rh1 C12 C13 C18 -119.1(5) . . . . ?
C11 C12 C13 Rh1 -60.0(3) . . . . ?
C17 C12 C13 Rh1 118.1(4) . . . . ?
C11 C10 C14 C13 -2.3(5) . . . . ?
C15 C10 C14 C13 179.4(4) . . . . ?
Rh1 C10 C14 C13 -61.6(3) . . . . ?
C11 C10 C14 C19 178.3(5) . . . . ?
C15 C10 C14 C19 0.1(8) . . . . ?
Rh1 C10 C14 C19 119.1(5) . . . . ?
C11 C10 C14 Rh1 59.3(3) . . . . ?
C15 C10 C14 Rh1 -119.0(5) . . . . ?
C12 C13 C14 C10 1.4(5) . . . . ?
C18 C13 C14 C10 -179.5(4) . . . . ?
Rh1 C13 C14 C10 62.0(3) . . . . ?
C12 C13 C14 C19 -179.3(4) . . . . ?
C18 C13 C14 C19 -0.1(7) . . . . ?
Rh1 C13 C14 C19 -118.7(5) . . . . ?
C12 C13 C14 Rh1 -60.6(3) . . . . ?
C18 C13 C14 Rh1 118.6(4) . . . . ?
O9 S2 O8 O7 -154.0(10) . . . 27_565 ?
O7 S2 O8 O7 -10.1(5) . . . 27_565 ?
O8 S2 O8 O7 -51(2) 27_565 . . 27_565 ?
C21 S2 O8 O7 98.9(12) 27_565 . . 27_565 ?
C21 S2 O8 O7 103.4(10) . . . 27_565 ?
C23 N4 C27 C27 -98.4(7) . . . 26_556 ?
Cu1 N4 C27 C27 107.9(8) . . . 26_556 ?
C27 N4 C27 C26 78(2) 26_556 . . . ?
C23 N4 C27 C26 -20(2) . . . . ?
Cu1 N4 C27 C26 -174.0(17) . . . . ?
C27 N4 C27 C26 35.6(14) 26_556 . . 26_556 ?
C23 N4 C27 C26 -62.8(13) . . . 26_556 ?
Cu1 N4 C27 C26 143.5(10) . . . 26_556 ?
C27 N4 C23 C24 -24.2(9) 26_556 . . . ?
C27 N4 C23 C24 24.2(9) . . . . ?
Cu1 N4 C23 C24 180.0 . . . . ?
C24 C25 C26 C26 103.4(13) . . . 26_556 ?
C28 C25 C26 C26 -107.2(17) . . . 26_556 ?
C29 C25 C26 C26 -140(3) 3_556 . . 26_556 ?
C26 C25 C26 C27 -67(2) 26_556 . . . ?
C24 C25 C26 C27 37(2) . . . . ?
C28 C25 C26 C27 -173.8(16) . . . . ?
C29 C25 C26 C27 153(3) 3_556 . . . ?
C26 C25 C26 C27 -38.6(13) 26_556 . . 26_556 ?
C24 C25 C26 C27 64.7(14) . . . 26_556 ?
C28 C25 C26 C27 -145.9(13) . . . 26_556 ?
C29 C25 C26 C27 -179(3) 3_556 . . 26_556 ?
C27 C27 C26 C26 -0.004(4) 26_556 . . 26_556 ?
N4 C27 C26 C26 -65.1(18) . . . 26_556 ?
C27 C27 C26 C25 53.4(18) 26_556 . . . ?
N4 C27 C26 C25 -12(3) . . . . ?
C26 C27 C26 C25 53.4(18) 26_556 . . . ?
N4 C27 C26 C27 -65.1(18) . . . 26_556 ?
C26 C27 C26 C27 0.004(7) 26_556 . . 26_556 ?
C26 C25 C24 C23 -32.1(13) . . . . ?
C26 C25 C24 C23 32.1(13) 26_556 . . . ?
C28 C25 C24 C23 180.0 . . . . ?
C29 C25 C24 C23 180.0 3_556 . . . ?
N4 C23 C24 C25 0.0 . . . . ?
O9 S2 C21 C21 93.2(4) . . . 27_565 ?
O7 S2 C21 C21 -72.8(7) . . . 27_565 ?
O7 S2 C21 C21 -115.8(6) 27_565 . . 27_565 ?
O8 S2 C21 C21 -171.9(6) . . . 27_565 ?
O8 S2 C21 C21 -9.4(7) 27_565 . . 27_565 ?
O9 S2 C21 F4 -159.7(18) . . . . ?
O7 S2 C21 F4 34(2) . . . . ?
O7 S2 C21 F4 -9(2) 27_565 . . . ?
O8 S2 C21 F4 -65(2) . . . . ?
O8 S2 C21 F4 98(2) 27_565 . . . ?
C21 S2 C21 F4 107(2) 27_565 . . . ?
O9 S2 C21 F2 -22(2) . . . . ?
O7 S2 C21 F2 172.2(17) . . . . ?
O7 S2 C21 F2 129.2(19) 27_565 . . . ?
O8 S2 C21 F2 73(2) . . . . ?
O8 S2 C21 F2 -124.4(19) 27_565 . . . ?
C21 S2 C21 F2 -115.0(19) 27_565 . . . ?
O9 S2 C21 F3 92.1(17) . . . . ?
O7 S2 C21 F3 -73.9(19) . . . . ?
O7 S2 C21 F3 -116.9(17) 27_565 . . . ?
O8 S2 C21 F3 -173.0(18) . . . . ?
O8 S2 C21 F3 -10(2) 27_565 . . . ?
C21 S2 C21 F3 -1.1(18) 27_565 . . . ?
O9 S2 C21 F4 131.9(9) . . . 27_565 ?
O7 S2 C21 F4 -34.2(15) . . . 27_565 ?
O7 S2 C21 F4 -77.2(13) 27_565 . . 27_565 ?
O8 S2 C21 F4 -133.3(12) . . . 27_565 ?
O8 S2 C21 F4 29.3(15) 27_565 . . 27_565 ?
C21 S2 C21 F4 38.7(12) 27_565 . . 27_565 ?
C21 C21 F2 F3 100(4) 27_565 . . 27_565 ?
F4 C21 F2 F3 -36(3) . . . 27_565 ?
F3 C21 F2 F3 70(4) . . . 27_565 ?
S2 C21 F2 F3 -174(5) . . . 27_565 ?
F4 C21 F2 F3 53(4) 27_565 . . 27_565 ?
C21 C21 F4 F3 -104(4) 27_565 . . 27_565 ?
F2 C21 F4 F3 36(3) . . . 27_565 ?
F3 C21 F4 F3 -74(4) . . . 27_565 ?
S2 C21 F4 F3 172(5) . . . 27_565 ?
F4 C21 F4 F3 -104(4) 27_565 . . 27_565 ?
F3 C21 F4 C21 104(4) 27_565 . . 27_565 ?
F2 C21 F4 C21 140(2) . . . 27_565 ?
F3 C21 F4 C21 30.3(15) . . . 27_565 ?
S2 C21 F4 C21 -83.9(16) . . . 27_565 ?
F4 C21 F4 C21 0.001(14) 27_565 . . 27_565 ?
O10 C22 O10 Cu1 -34.6(17) 26_556 . . . ?
O9 S2 O7 O7 119.6(10) . . . 27_565 ?
O8 S2 O7 O7 12.6(6) . . . 27_565 ?
O8 S2 O7 O7 164.9(7) 27_565 . . 27_565 ?
C21 S2 O7 O7 -110.8(10) 27_565 . . 27_565 ?
C21 S2 O7 O7 -82.9(11) . . . 27_565 ?
O9 S2 O7 O8 -45.3(13) . . . 27_565 ?
O7 S2 O7 O8 -164.9(7) 27_565 . . 27_565 ?
O8 S2 O7 O8 -152.3(12) . . . 27_565 ?
C21 S2 O7 O8 84.3(12) 27_565 . . 27_565 ?
C21 S2 O7 O8 112.2(13) . . . 27_565 ?
O9 S2 O7 Na1 93.4(15) . . . . ?
O7 S2 O7 Na1 -26.2(14) 27_565 . . . ?
O8 S2 O7 Na1 -13.6(14) . . . . ?
O8 S2 O7 Na1 138.7(16) 27_565 . . . ?
C21 S2 O7 Na1 -136.9(15) 27_565 . . . ?
C21 S2 O7 Na1 -109.1(16) . . . . ?
F3 C21 F3 C21 179.998(8) 27_565 . . 27_565 ?
F4 C21 F3 C21 -118(2) . . . 27_565 ?
F2 C21 F3 C21 122(2) . . . 27_565 ?
S2 C21 F3 C21 2(3) . . . 27_565 ?
F4 C21 F3 C21 -73(3) 27_565 . . 27_565 ?
F3 C21 F3 F2 112(3) 27_565 . . 27_565 ?
C21 C21 F3 F2 -68(3) 27_565 . . 27_565 ?
F4 C21 F3 F2 174(2) . . . 27_565 ?
F2 C21 F3 F2 54(3) . . . 27_565 ?
S2 C21 F3 F2 -66(3) . . . 27_565 ?
F4 C21 F3 F2 -141(4) 27_565 . . 27_565 ?
F3 C21 F3 F4 -107(3) 27_565 . . 27_565 ?
C21 C21 F3 F4 73(3) 27_565 . . 27_565 ?
F4 C21 F3 F4 -45(2) . . . 27_565 ?
F2 C21 F3 F4 -165(2) . . . 27_565 ?
S2 C21 F3 F4 75(3) . . . 27_565 ?
C21 C21 F3 F3 180.002(8) 27_565 . . 27_565 ?
F4 C21 F3 F3 62(2) . . . 27_565 ?
F2 C21 F3 F3 -58(2) . . . 27_565 ?
S2 C21 F3 F3 -178(3) . . . 27_565 ?
F4 C21 F3 F3 107(3) 27_565 . . 27_565 ?
C26 C25 C28 C29 -146.2(15) . . . 3_556 ?
C26 C25 C28 C29 146.2(15) 26_556 . . 3_556 ?
C24 C25 C28 C29 0.0 . . . 3_556 ?
C26 C25 C28 C29 -146.2(15) . . . . ?
C26 C25 C28 C29 146.2(15) 26_556 . . . ?
C24 C25 C28 C29 0.0 . . . . ?
C29 C25 C28 C29 0.0 3_556 . . . ?
C28 C28 C29 C29 180.0 3_556 . . 3_556 ?
C25 C28 C29 C29 0.0 . . . 3_556 ?
C29 C28 C29 C28 180.0 3_556 . . 3_556 ?
C25 C28 C29 C28 180.0 . . . 3_556 ?
C29 C28 C29 C25 180.0 3_556 . . 3_556 ?
C28 C28 C29 C25 0.0 3_556 . . 3_556 ?
C25 C28 C29 C25 180.0 . . . 3_556 ?

_refine_diff_density_max         1.934
_refine_diff_density_min         -1.023
_refine_diff_density_rms         0.121

_shelxl_version_number           2013-2

####################################################################### 
# 
# 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_complex13
_database_code_depnum_ccdc_archive 'CCDC 1483409'
_audit_update_record             
;
2017-01-16 deposited with the CCDC.	2023-07-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C182 H232 Cu4 F24 N44 Na2 O82 Rh8 S8'
_chemical_formula_weight         6184.00

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'
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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh 0.0927 3.6045 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.1353 0.1239 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   49.070(2)
_cell_length_b                   16.2215(6)
_cell_length_c                   40.1203(16)
_cell_angle_alpha                90
_cell_angle_beta                 106.900(2)
_cell_angle_gamma                90
_cell_volume                     30556(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9510
_cell_measurement_theta_min      2.51
_cell_measurement_theta_max      66.84

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_F_000             12520
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    5.018
_shelx_estimated_absorpt_T_min   0.367
_shelx_estimated_absorpt_T_max   0.465
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.086
_exptl_absorpt_correction_T_max  0.220
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            148678
_diffrn_reflns_av_unetI/netI     0.0710
_diffrn_reflns_av_R_equivalents  0.1147
_diffrn_reflns_limit_h_min       -58
_diffrn_reflns_limit_h_max       58
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_theta_min         2.514
_diffrn_reflns_theta_max         66.938
_diffrn_reflns_theta_full        66.938
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measured_fraction_theta_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_point_group_measured_fraction_full 0.975
_reflns_number_total             26524
_reflns_number_gt                18764
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
; 
 12 ISOR, 1 SIMU and 12 DFIX instructions were used to 
 restrain anions and solvents so that there were 126 
 restraints in the data. Hydrogen of methanol and water 
 molecules could not be found and others were put in 
 calculated positions. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1960P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         26524
_refine_ls_number_parameters     1418
_refine_ls_number_restraints     126
_refine_ls_R_factor_all          0.1201
_refine_ls_R_factor_gt           0.0972
_refine_ls_wR_factor_ref         0.2798
_refine_ls_wR_factor_gt          0.2602
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000

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
1 -0.004 0.003 -0.009 11952.6 1813.4
2 0.296 0.456 0.226 22.9 5.0
3 0.796 0.956 0.226 22.9 5.0
4 0.204 0.956 0.274 22.9 1.1
5 0.704 0.456 0.274 22.9 1.1
6 0.296 0.544 0.726 22.9 5.0
7 0.796 0.044 0.726 22.9 5.0
8 0.204 0.044 0.774 22.9 2.7
9 0.704 0.544 0.774 22.9 2.7
_platon_squeeze_details          
; 
 In asymmetric unit of this data, there were disordered 
 anions and solvents (two triflate anions, one nitrate anion 
 and five water molecules) which could not be restrained 
 properly. Therefore, SQUEEZE algorithm was used to omit 
 them. 
;

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 0.17231(2) 0.33474(4) 0.15740(2) 0.04806(17) Uani 1 1 d . . . . .
Rh2 Rh 0.14612(2) 0.66712(4) 0.21834(2) 0.05177(17) Uani 1 1 d . . . . .
Rh3 Rh 0.17349(2) 0.40241(4) 0.46241(2) 0.05075(17) Uani 1 1 d . . . . .
Rh4 Rh 0.14689(2) 0.06694(4) 0.38563(2) 0.05017(17) Uani 1 1 d . . . . .
Cu1 Cu 0.15442(3) 0.19385(8) 0.27472(3) 0.0557(3) Uani 1 1 d . . . . .
Cu2 Cu 0.15682(3) 0.53847(8) 0.33368(3) 0.0665(4) Uani 1 1 d . . . . .
Na1 Na 0.19292(8) 0.3635(2) 0.31628(8) 0.0645(8) Uani 1 1 d . . . . .
N1 N 0.16782(13) 0.4370(4) 0.18651(16) 0.0476(14) Uani 1 1 d . . . . .
N2 N 0.16245(13) 0.5158(4) 0.17944(17) 0.0492(14) Uani 1 1 d . . . . .
N3 N 0.15891(13) 0.5505(4) 0.20767(16) 0.0496(14) Uani 1 1 d . . . . .
N4 N 0.15935(13) 0.1841(4) 0.40434(16) 0.0483(14) Uani 1 1 d . . . . .
N5 N 0.16375(14) 0.2192(4) 0.43504(16) 0.0514(15) Uani 1 1 d . . . . .
N6 N 0.16899(13) 0.2979(4) 0.43032(17) 0.0506(15) Uani 1 1 d . . . . .
N7 N 0.12791(13) 0.3144(4) 0.14950(16) 0.0458(13) Uani 1 1 d . . . . .
N8 N 0.04063(16) 0.2767(5) 0.1338(2) 0.073(2) Uani 1 1 d . . . . .
H8 H 0.0296 0.3154 0.1215 0.087 Uiso 1 1 calc R U . . .
N9 N -0.01791(17) 0.1622(6) 0.1444(3) 0.078(2) Uani 1 1 d . . . . .
H9 H -0.0065 0.1260 0.1579 0.093 Uiso 1 1 calc R U . . .
N10 N -0.10463(14) 0.1120(4) 0.12535(18) 0.0506(14) Uani 1 1 d . . . . .
N11 N 0.10428(13) 0.6205(4) 0.19984(19) 0.0554(16) Uani 1 1 d . . . . .
N12 N 0.01752(16) 0.5661(5) 0.1580(2) 0.072(2) Uani 1 1 d . . . . .
H12 H 0.0061 0.5983 0.1655 0.086 Uiso 1 1 calc R U . . .
N13 N -0.04111(16) 0.4522(5) 0.1045(2) 0.068(2) Uani 1 1 d . . . . .
H13 H -0.0306 0.4126 0.0997 0.082 Uiso 1 1 calc R U . . .
N14 N -0.12878(15) 0.4176(4) 0.06073(17) 0.0544(16) Uani 1 1 d . . . . .
N15 N 0.11382(16) 0.2287(5) 0.25827(19) 0.0612(17) Uani 1 1 d . . . . .
N16 N 0.02733(19) 0.2914(6) 0.2214(2) 0.080(2) Uani 1 1 d . . . . .
H16 H 0.0158 0.2490 0.2194 0.096 Uiso 1 1 calc R U . . .
N17 N -0.0298(2) 0.4348(6) 0.2012(2) 0.082(2) Uani 1 1 d . . . . .
H17 H -0.0180 0.4769 0.2054 0.099 Uiso 1 1 calc R U . . .
N18 N -0.11599(18) 0.5012(5) 0.1784(2) 0.0673(19) Uani 1 1 d . . . . .
N19 N 0.1439(3) 0.0536(7) 0.2366(3) 0.103(3) Uani 1 1 d . . . . .
N20 N 0.1456(5) 0.6764(12) 0.3653(6) 0.163(6) Uani 1 1 d . U . . .
O1 O 0.17685(12) 0.2835(3) 0.20764(13) 0.0515(12) Uani 1 1 d . . . . .
O2 O 0.17126(12) 0.3105(3) 0.25958(14) 0.0535(13) Uani 1 1 d . . . . .
O3 O 0.14890(12) 0.5992(4) 0.26472(15) 0.0576(14) Uani 1 1 d . . . . .
O4 O 0.16194(13) 0.4783(4) 0.29209(15) 0.0614(14) Uani 1 1 d . . . . .
O5 O 0.14808(11) 0.1326(3) 0.34008(13) 0.0480(11) Uani 1 1 d . . . . .
O6 O 0.15960(12) 0.2518(3) 0.31989(14) 0.0544(13) Uani 1 1 d . . . . .
O7 O 0.17765(12) 0.4494(4) 0.41480(14) 0.0542(13) Uani 1 1 d . . . . .
O8 O 0.17442(14) 0.4201(4) 0.35974(15) 0.0590(14) Uani 1 1 d . . . . .
O9 O 0.03852(15) 0.1569(5) 0.1625(2) 0.084(2) Uani 1 1 d . . . . .
O10 O -0.01747(15) 0.2783(5) 0.1126(3) 0.091(2) Uani 1 1 d . . . . .
O11 O 0.01685(14) 0.4555(5) 0.1221(3) 0.091(3) Uani 1 1 d . . . . .
O12 O -0.03813(15) 0.5703(5) 0.1369(2) 0.088(2) Uani 1 1 d . . . . .
O13 O 0.02683(18) 0.4321(5) 0.2139(3) 0.098(3) Uani 1 1 d . . . . .
O14 O -0.03049(17) 0.2976(5) 0.1963(3) 0.098(3) Uani 1 1 d . . . . .
O15 O 0.15054(17) 0.1278(4) 0.23212(18) 0.0749(18) Uani 1 1 d . . . . .
O16 O 0.1408(2) 0.0337(6) 0.2661(2) 0.105(3) Uani 1 1 d . . . . .
O17 O 0.1425(3) 0.0062(8) 0.2122(3) 0.159(5) Uani 1 1 d . . . . .
O18 O 0.1525(3) 0.6058(7) 0.3730(3) 0.124(4) Uani 1 1 d . U . . .
O19 O 0.1445(5) 0.7013(11) 0.3337(5) 0.211(8) Uani 1 1 d . U . . .
O20 O 0.1435(6) 0.7189(15) 0.3898(7) 0.315(15) Uani 1 1 d . U . . .
O21 O 0.22859(19) 0.2957(6) 0.3600(3) 0.108(3) Uani 1 1 d . . . . .
O22 O 0.21696(15) 0.1548(5) 0.36554(19) 0.0777(19) Uani 1 1 d . . . . .
O23 O 0.23476(15) 0.2377(5) 0.41625(19) 0.082(2) Uani 1 1 d . . . . .
O24 O 0.2264(3) 0.4177(9) 0.2946(4) 0.165(6) Uani 1 1 d D . . . .
O25 O 0.2263(5) 0.5523(13) 0.2951(6) 0.255(10) Uani 1 1 d D U . . .
O26 O 0.2334(3) 0.5039(10) 0.2449(3) 0.163(5) Uani 1 1 d D . . . .
S1 S 0.23363(5) 0.2259(2) 0.38143(6) 0.0761(7) Uani 1 1 d . . . . .
S2 S 0.23835(9) 0.4792(3) 0.28120(12) 0.1248(14) Uani 1 1 d D U . . .
F1 F 0.27737(19) 0.1308(7) 0.4056(2) 0.131(3) Uani 1 1 d D . . . .
F2 F 0.27071(17) 0.1648(8) 0.3530(2) 0.141(4) Uani 1 1 d . . . . .
F3 F 0.28755(16) 0.2555(7) 0.3951(2) 0.124(3) Uani 1 1 d . . . . .
F4 F 0.2871(4) 0.4128(11) 0.2933(6) 0.276(8) Uani 1 1 d D U . . .
F5 F 0.2901(3) 0.5384(9) 0.2969(5) 0.212(6) Uani 1 1 d D U . . .
F6 F 0.2816(4) 0.4784(15) 0.3359(5) 0.289(9) Uani 1 1 d D U . . .
C1 C 0.16778(15) 0.4201(5) 0.2195(2) 0.0458(16) Uani 1 1 d . . . . .
C2 C 0.16153(16) 0.4944(5) 0.23285(19) 0.0486(17) Uani 1 1 d . . . . .
C3 C 0.17243(16) 0.3336(5) 0.2308(2) 0.0484(17) Uani 1 1 d . . . . .
C4 C 0.15739(16) 0.5255(5) 0.2654(2) 0.0484(17) Uani 1 1 d . . . . .
C5 C 0.16155(15) 0.2400(5) 0.38005(18) 0.0473(16) Uani 1 1 d . . . . .
C6 C 0.16821(16) 0.3136(5) 0.39741(19) 0.0472(16) Uani 1 1 d . . . . .
C7 C 0.15680(15) 0.2084(5) 0.34460(19) 0.0450(16) Uani 1 1 d . . . . .
C8 C 0.17388(16) 0.4030(5) 0.3897(2) 0.0499(17) Uani 1 1 d . . . . .
C9 C 0.10824(19) 0.3690(6) 0.1327(2) 0.063(2) Uani 1 1 d . . . . .
H9A H 0.1146 0.4182 0.1244 0.075 Uiso 1 1 calc R U . . .
C10 C 0.07977(19) 0.3581(6) 0.1268(2) 0.062(2) Uani 1 1 d . . . . .
H10 H 0.0667 0.3981 0.1140 0.074 Uiso 1 1 calc R U . . .
C11 C 0.0697(2) 0.2877(5) 0.1396(2) 0.059(2) Uani 1 1 d . . . . .
C12 C 0.09019(18) 0.2307(5) 0.1575(2) 0.0571(19) Uani 1 1 d . . . . .
H12A H 0.0845 0.1815 0.1665 0.069 Uiso 1 1 calc R U . . .
C13 C 0.11899(17) 0.2465(6) 0.1622(2) 0.0562(19) Uani 1 1 d . . . . .
H13A H 0.1327 0.2080 0.1749 0.067 Uiso 1 1 calc R U . . .
C14 C 0.02735(19) 0.2145(6) 0.1446(3) 0.062(2) Uani 1 1 d . . . . .
C15 C -0.00540(19) 0.2239(7) 0.1318(3) 0.071(3) Uani 1 1 d . . . . .
C16 C -0.09542(19) 0.1456(6) 0.1008(2) 0.061(2) Uani 1 1 d . . . . .
H16A H -0.1084 0.1542 0.0784 0.073 Uiso 1 1 calc R U . . .
C17 C -0.0669(2) 0.1689(6) 0.1069(2) 0.061(2) Uani 1 1 d . . . . .
H17A H -0.0611 0.1977 0.0896 0.074 Uiso 1 1 calc R U . . .
C18 C -0.0474(2) 0.1498(6) 0.1383(3) 0.066(2) Uani 1 1 d . . . . .
C19 C -0.0569(2) 0.1110(7) 0.1638(3) 0.084(3) Uani 1 1 d . . . . .
H19 H -0.0441 0.0964 0.1857 0.101 Uiso 1 1 calc R U . . .
C20 C -0.0861(2) 0.0943(7) 0.1559(3) 0.069(2) Uani 1 1 d . . . . .
H20 H -0.0929 0.0691 0.1732 0.082 Uiso 1 1 calc R U . . .
C21 C 0.09475(19) 0.5855(6) 0.1678(3) 0.065(2) Uani 1 1 d . . . . .
H21 H 0.1080 0.5756 0.1551 0.077 Uiso 1 1 calc R U . . .
C22 C 0.06614(19) 0.5636(6) 0.1528(3) 0.065(2) Uani 1 1 d . . . . .
H22 H 0.0598 0.5387 0.1305 0.078 Uiso 1 1 calc R U . . .
C23 C 0.04765(19) 0.5797(6) 0.1720(3) 0.061(2) Uani 1 1 d . . . . .
C24 C 0.0572(2) 0.6152(7) 0.2046(3) 0.075(3) Uani 1 1 d . . . . .
H24 H 0.0444 0.6272 0.2178 0.090 Uiso 1 1 calc R U . . .
C25 C 0.0861(2) 0.6328(7) 0.2175(3) 0.074(3) Uani 1 1 d . . . . .
H25 H 0.0929 0.6550 0.2403 0.089 Uiso 1 1 calc R U . . .
C26 C 0.0054(2) 0.5085(6) 0.1345(3) 0.071(3) Uani 1 1 d . . . . .
C27 C -0.02727(19) 0.5148(6) 0.1246(3) 0.065(2) Uani 1 1 d . . . . .
C28 C -0.11916(19) 0.4867(6) 0.0798(2) 0.060(2) Uani 1 1 d . . . . .
H28 H -0.1325 0.5268 0.0824 0.072 Uiso 1 1 calc R U . . .
C29 C -0.09020(18) 0.5000(6) 0.0955(2) 0.059(2) Uani 1 1 d . . . . .
H29 H -0.0841 0.5474 0.1097 0.071 Uiso 1 1 calc R U . . .
C30 C -0.07033(17) 0.4446(6) 0.0907(3) 0.059(2) Uani 1 1 d . . . . .
C31 C -0.0810(2) 0.3756(6) 0.0701(3) 0.065(2) Uani 1 1 d . . . . .
H31 H -0.0681 0.3363 0.0656 0.078 Uiso 1 1 calc R U . . .
C32 C -0.1099(2) 0.3641(6) 0.0565(2) 0.062(2) Uani 1 1 d . . . . .
H32 H -0.1166 0.3155 0.0434 0.075 Uiso 1 1 calc R U . . .
C33 C 0.1057(2) 0.3043(7) 0.2478(3) 0.077(3) Uani 1 1 d . . . . .
H33 H 0.1203 0.3438 0.2493 0.092 Uiso 1 1 calc R U . . .
C34 C 0.0777(2) 0.3316(7) 0.2348(3) 0.071(2) Uani 1 1 d . . . . .
H34 H 0.0736 0.3868 0.2272 0.086 Uiso 1 1 calc R U . . .
C35 C 0.0557(2) 0.2741(7) 0.2332(3) 0.072(3) Uani 1 1 d . . . . .
C36 C 0.0656(3) 0.1940(9) 0.2446(4) 0.103(4) Uani 1 1 d . . . . .
H36 H 0.0522 0.1513 0.2439 0.124 Uiso 1 1 calc R U . . .
C37 C 0.0930(2) 0.1774(7) 0.2562(3) 0.080(3) Uani 1 1 d . . . . .
H37 H 0.0981 0.1225 0.2637 0.096 Uiso 1 1 calc R U . . .
C38 C 0.0142(3) 0.3674(7) 0.2119(3) 0.078(3) Uani 1 1 d . . . . .
C39 C -0.0177(2) 0.3615(7) 0.2027(3) 0.074(3) Uani 1 1 d . . . . .
C40 C -0.1089(2) 0.4241(6) 0.1750(3) 0.070(2) Uani 1 1 d . . . . .
H40 H -0.1236 0.3844 0.1675 0.084 Uiso 1 1 calc R U . . .
C41 C -0.0808(2) 0.3982(6) 0.1821(2) 0.065(2) Uani 1 1 d . . . . .
H41 H -0.0764 0.3422 0.1789 0.078 Uiso 1 1 calc R U . . .
C42 C -0.0594(2) 0.4557(7) 0.1938(3) 0.077(3) Uani 1 1 d . . . . .
C43 C -0.0672(3) 0.5339(8) 0.1966(4) 0.095(4) Uani 1 1 d . . . . .
H43 H -0.0527 0.5744 0.2043 0.114 Uiso 1 1 calc R U . . .
C44 C -0.0949(3) 0.5578(7) 0.1888(4) 0.087(3) Uani 1 1 d . . . . .
H44 H -0.0994 0.6141 0.1907 0.104 Uiso 1 1 calc R U . . .
C45 C 0.18555(17) 0.3881(6) 0.1157(2) 0.0548(19) Uani 1 1 d . . . . .
C46 C 0.21064(18) 0.3671(7) 0.1457(2) 0.066(2) Uani 1 1 d . . . . .
C47 C 0.2104(2) 0.2836(7) 0.1507(3) 0.074(3) Uani 1 1 d . . . . .
C48 C 0.1858(2) 0.2472(6) 0.1264(3) 0.072(3) Uani 1 1 d . . . . .
C49 C 0.17105(18) 0.3116(5) 0.1045(2) 0.0540(18) Uani 1 1 d . . . . .
C50 C 0.1780(3) 0.4681(7) 0.1009(3) 0.080(3) Uani 1 1 d . . . . .
H50A H 0.1876 0.4781 0.0830 0.120 Uiso 1 1 calc R U . . .
H50B H 0.1839 0.5100 0.1191 0.120 Uiso 1 1 calc R U . . .
H50C H 0.1573 0.4710 0.0903 0.120 Uiso 1 1 calc R U . . .
C51 C 0.2323(3) 0.4270(11) 0.1642(4) 0.114(5) Uani 1 1 d . . . . .
H51A H 0.2409 0.4082 0.1882 0.171 Uiso 1 1 calc R U . . .
H51B H 0.2233 0.4808 0.1645 0.171 Uiso 1 1 calc R U . . .
H51C H 0.2470 0.4317 0.1523 0.171 Uiso 1 1 calc R U . . .
C52 C 0.2312(3) 0.2327(11) 0.1794(4) 0.126(6) Uani 1 1 d . . . . .
H52A H 0.2384 0.1862 0.1688 0.189 Uiso 1 1 calc R U . . .
H52B H 0.2213 0.2118 0.1956 0.189 Uiso 1 1 calc R U . . .
H52C H 0.2472 0.2675 0.1920 0.189 Uiso 1 1 calc R U . . .
C53 C 0.1785(4) 0.1601(9) 0.1223(4) 0.125(6) Uani 1 1 d . . . . .
H53A H 0.1579 0.1535 0.1184 0.188 Uiso 1 1 calc R U . . .
H53B H 0.1888 0.1302 0.1434 0.188 Uiso 1 1 calc R U . . .
H53C H 0.1837 0.1380 0.1023 0.188 Uiso 1 1 calc R U . . .
C54 C 0.1448(3) 0.3018(8) 0.0749(3) 0.083(3) Uani 1 1 d . . . . .
H54A H 0.1490 0.2683 0.0567 0.125 Uiso 1 1 calc R U . . .
H54B H 0.1379 0.3562 0.0655 0.125 Uiso 1 1 calc R U . . .
H54C H 0.1301 0.2745 0.0830 0.125 Uiso 1 1 calc R U . . .
C55 C 0.1359(2) 0.7834(6) 0.1937(3) 0.068(2) Uani 1 1 d . . . . .
C56 C 0.1427(2) 0.7937(6) 0.2307(3) 0.076(3) Uani 1 1 d . . . . .
C57 C 0.1714(3) 0.7682(6) 0.2448(3) 0.079(3) Uani 1 1 d . . . . .
C58 C 0.18235(18) 0.7399(6) 0.2177(3) 0.065(2) Uani 1 1 d . . . . .
C59 C 0.1594(2) 0.7498(6) 0.1849(3) 0.070(2) Uani 1 1 d . . . . .
C60 C 0.1080(3) 0.8044(9) 0.1655(5) 0.113(5) Uani 1 1 d . . . . .
H60A H 0.1030 0.8622 0.1679 0.169 Uiso 1 1 calc R U . . .
H60B H 0.0927 0.7687 0.1683 0.169 Uiso 1 1 calc R U . . .
H60C H 0.1105 0.7956 0.1424 0.169 Uiso 1 1 calc R U . . .
C61 C 0.1244(3) 0.8275(9) 0.2514(4) 0.106(4) Uani 1 1 d . . . . .
H61A H 0.1219 0.7856 0.2679 0.159 Uiso 1 1 calc R U . . .
H61B H 0.1057 0.8425 0.2356 0.159 Uiso 1 1 calc R U . . .
H61C H 0.1335 0.8764 0.2642 0.159 Uiso 1 1 calc R U . . .
C62 C 0.1891(3) 0.7667(9) 0.2824(3) 0.104(4) Uani 1 1 d . . . . .
H62A H 0.1888 0.7110 0.2918 0.156 Uiso 1 1 calc R U . . .
H62B H 0.1811 0.8057 0.2957 0.156 Uiso 1 1 calc R U . . .
H62C H 0.2087 0.7824 0.2841 0.156 Uiso 1 1 calc R U . . .
C63 C 0.2115(2) 0.7045(8) 0.2222(4) 0.095(4) Uani 1 1 d . . . . .
H63A H 0.2238 0.7465 0.2164 0.142 Uiso 1 1 calc R U . . .
H63B H 0.2101 0.6570 0.2067 0.142 Uiso 1 1 calc R U . . .
H63C H 0.2198 0.6869 0.2464 0.142 Uiso 1 1 calc R U . . .
C64 C 0.1623(3) 0.7291(9) 0.1512(4) 0.097(4) Uani 1 1 d . . . . .
H64A H 0.1724 0.6764 0.1526 0.146 Uiso 1 1 calc R U . . .
H64B H 0.1732 0.7723 0.1437 0.146 Uiso 1 1 calc R U . . .
H64C H 0.1434 0.7245 0.1343 0.146 Uiso 1 1 calc R U . . .
C65 C 0.17986(19) 0.4828(6) 0.5056(2) 0.059(2) Uani 1 1 d . . . . .
C66 C 0.1752(2) 0.3997(6) 0.51648(19) 0.064(2) Uani 1 1 d . . . . .
C67 C 0.1960(2) 0.3472(7) 0.5117(2) 0.075(3) Uani 1 1 d . . . . .
C68 C 0.2141(2) 0.3942(7) 0.4985(2) 0.074(3) Uani 1 1 d . . . . .
C69 C 0.2051(2) 0.4809(7) 0.4955(2) 0.068(2) Uani 1 1 d . . . . .
C70 C 0.1623(3) 0.5563(6) 0.5071(3) 0.075(3) Uani 1 1 d . . . . .
H70A H 0.1747 0.6022 0.5178 0.112 Uiso 1 1 calc R U . . .
H70B H 0.1494 0.5436 0.5211 0.112 Uiso 1 1 calc R U . . .
H70C H 0.1511 0.5715 0.4835 0.112 Uiso 1 1 calc R U . . .
C71 C 0.1517(3) 0.3703(8) 0.5309(3) 0.095(4) Uani 1 1 d . . . . .
H71A H 0.1438 0.3187 0.5194 0.143 Uiso 1 1 calc R U . . .
H71B H 0.1367 0.4121 0.5266 0.143 Uiso 1 1 calc R U . . .
H71C H 0.1595 0.3610 0.5560 0.143 Uiso 1 1 calc R U . . .
C72 C 0.1981(3) 0.2578(9) 0.5181(3) 0.106(4) Uani 1 1 d . . . . .
H72A H 0.1991 0.2292 0.4970 0.159 Uiso 1 1 calc R U . . .
H72B H 0.1812 0.2389 0.5244 0.159 Uiso 1 1 calc R U . . .
H72C H 0.2152 0.2458 0.5372 0.159 Uiso 1 1 calc R U . . .
C73 C 0.2408(3) 0.3674(11) 0.4899(4) 0.124(6) Uani 1 1 d . . . . .
H73A H 0.2561 0.3582 0.5115 0.185 Uiso 1 1 calc R U . . .
H73B H 0.2465 0.4106 0.4762 0.185 Uiso 1 1 calc R U . . .
H73C H 0.2370 0.3162 0.4763 0.185 Uiso 1 1 calc R U . . .
C74 C 0.2170(3) 0.5534(9) 0.4824(4) 0.105(4) Uani 1 1 d . . . . .
H74A H 0.2023 0.5961 0.4754 0.157 Uiso 1 1 calc R U . . .
H74B H 0.2233 0.5373 0.4624 0.157 Uiso 1 1 calc R U . . .
H74C H 0.2332 0.5749 0.5009 0.157 Uiso 1 1 calc R U . . .
C75 C 0.1837(2) -0.0018(7) 0.4143(3) 0.077(3) Uani 1 1 d . . . . .
C76 C 0.1609(3) -0.0115(7) 0.4300(3) 0.086(3) Uani 1 1 d . . . . .
C77 C 0.1373(2) -0.0504(6) 0.4040(3) 0.072(3) Uani 1 1 d . . . . .
C78 C 0.1452(2) -0.0603(5) 0.3725(3) 0.072(3) Uani 1 1 d . . . . .
C79 C 0.1725(2) -0.0362(7) 0.3787(3) 0.076(3) Uani 1 1 d . . . . .
C80 C 0.2127(3) 0.0323(11) 0.4316(5) 0.137(7) Uani 1 1 d . . . . .
H80A H 0.2110 0.0794 0.4462 0.206 Uiso 1 1 calc R U . . .
H80B H 0.2215 0.0503 0.4138 0.206 Uiso 1 1 calc R U . . .
H80C H 0.2245 -0.0104 0.4461 0.206 Uiso 1 1 calc R U . . .
C81 C 0.1624(5) 0.0145(9) 0.4654(3) 0.132(6) Uani 1 1 d . U . . .
H81A H 0.1776 0.0553 0.4734 0.199 Uiso 1 1 calc R U . . .
H81B H 0.1663 -0.0334 0.4809 0.199 Uiso 1 1 calc R U . . .
H81C H 0.1441 0.0391 0.4655 0.199 Uiso 1 1 calc R U . . .
C82 C 0.1099(4) -0.0692(10) 0.4104(6) 0.130(6) Uani 1 1 d . . . . .
H82A H 0.1082 -0.1289 0.4128 0.195 Uiso 1 1 calc R U . . .
H82B H 0.0943 -0.0493 0.3908 0.195 Uiso 1 1 calc R U . . .
H82C H 0.1091 -0.0419 0.4319 0.195 Uiso 1 1 calc R U . . .
C83 C 0.1257(3) -0.0994(8) 0.3397(4) 0.104(4) Uani 1 1 d . . . . .
H83A H 0.1321 -0.0837 0.3196 0.156 Uiso 1 1 calc R U . . .
H83B H 0.1062 -0.0802 0.3363 0.156 Uiso 1 1 calc R U . . .
H83C H 0.1264 -0.1595 0.3422 0.156 Uiso 1 1 calc R U . . .
C84 C 0.1894(3) -0.0366(10) 0.3536(5) 0.118(5) Uani 1 1 d . . . . .
H84A H 0.1881 -0.0911 0.3427 0.177 Uiso 1 1 calc R U . . .
H84B H 0.2093 -0.0242 0.3659 0.177 Uiso 1 1 calc R U . . .
H84C H 0.1819 0.0052 0.3357 0.177 Uiso 1 1 calc R U . . .
C85 C 0.2701(2) 0.1921(10) 0.3837(3) 0.098(4) Uani 1 1 d D . . . .
C86 C 0.2726(5) 0.4757(14) 0.3010(6) 0.194(8) Uani 1 1 d D U . . .
C89 C 0.2161(4) 0.1516(11) 0.2776(4) 0.118(5) Uani 1 1 d . . . . .
H89A H 0.2076 0.1500 0.2522 0.177 Uiso 1 1 calc R U . . .
H89B H 0.2293 0.1052 0.2849 0.177 Uiso 1 1 calc R U . . .
H89C H 0.2265 0.2035 0.2842 0.177 Uiso 1 1 calc R U . . .
O36 O 0.19386(15) 0.1457(5) 0.29442(19) 0.0740(17) Uani 1 1 d . . . . .
C90 C 0.0654(6) 0.9828(18) 0.2410(7) 0.183(10) Uani 1 1 d D U . . .
C91 C 0.0632(5) 0.9674(18) 0.2023(8) 0.215(12) Uani 1 1 d D U . . .
H91A H 0.0698 0.9115 0.1996 0.323 Uiso 1 1 calc R U . . .
H91B H 0.0750 1.0075 0.1947 0.323 Uiso 1 1 calc R U . . .
H91C H 0.0433 0.9734 0.1881 0.323 Uiso 1 1 calc R U . . .
N22 N 0.0671(4) 0.9815(13) 0.2709(5) 0.163(7) Uani 1 1 d D . . . .
O37 O 0.1968(2) 0.5815(6) 0.3407(2) 0.100(3) Uani 1 1 d . . . . .
O38 O 0.0230(5) 0.3848(14) 0.4600(6) 0.248(10) Uani 1 1 d . . . . .
O39 O 0.0039(5) 0.0086(16) 0.1822(7) 0.279(11) 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 N1 2.077(6) . ?
Rh1 C48 2.118(9) . ?
Rh1 O1 2.132(5) . ?
Rh1 C46 2.132(8) . ?
Rh1 C47 2.134(10) . ?
Rh1 N7 2.134(6) . ?
Rh1 C49 2.138(8) . ?
Rh1 C45 2.146(7) . ?
Rh2 N3 2.076(7) . ?
Rh2 N11 2.110(6) . ?
Rh2 C55 2.120(10) . ?
Rh2 C59 2.129(9) . ?
Rh2 C56 2.131(10) . ?
Rh2 O3 2.132(6) . ?
Rh2 C58 2.140(8) . ?
Rh2 C57 2.143(9) . ?
Rh3 C68 2.099(10) . ?
Rh3 N6 2.102(7) . ?
Rh3 C65 2.118(8) . ?
Rh3 O7 2.121(6) . ?
Rh3 N14 2.134(7) 2 ?
Rh3 C69 2.143(9) . ?
Rh3 C66 2.147(8) . ?
Rh3 C67 2.159(9) . ?
Rh4 N4 2.070(7) . ?
Rh4 N10 2.120(6) 2 ?
Rh4 C78 2.126(9) . ?
Rh4 O5 2.131(5) . ?
Rh4 C76 2.133(9) . ?
Rh4 C77 2.142(10) . ?
Rh4 C75 2.152(9) . ?
Rh4 C79 2.159(10) . ?
Cu1 O15 1.979(6) . ?
Cu1 N15 1.990(8) . ?
Cu1 O6 1.991(6) . ?
Cu1 O36 2.022(7) . ?
Cu1 O2 2.219(6) . ?
Cu1 Na1 3.477(4) . ?
Cu2 O18 1.981(10) . ?
Cu2 O4 2.011(6) . ?
Cu2 N18 2.012(9) 2 ?
Cu2 O37 2.024(9) . ?
Cu2 O8 2.236(6) . ?
Cu2 Na1 3.522(4) . ?
Na1 O24 2.248(12) . ?
Na1 O21 2.358(9) . ?
Na1 O8 2.373(7) . ?
Na1 O2 2.374(6) . ?
Na1 O4 2.421(7) . ?
Na1 O6 2.472(7) . ?
N1 N2 1.319(9) . ?
N1 C1 1.350(10) . ?
N2 N3 1.321(9) . ?
N3 C2 1.338(10) . ?
N4 N5 1.316(9) . ?
N4 C5 1.357(10) . ?
N5 N6 1.326(10) . ?
N6 C6 1.334(10) . ?
N7 C9 1.339(11) . ?
N7 C13 1.340(11) . ?
N8 C14 1.340(12) . ?
N8 C11 1.391(12) . ?
N9 C15 1.347(13) . ?
N9 C18 1.411(12) . ?
N10 C16 1.316(11) . ?
N10 C20 1.327(12) . ?
N10 Rh4 2.120(6) 2 ?
N11 C25 1.307(12) . ?
N11 C21 1.357(12) . ?
N12 C26 1.338(13) . ?
N12 C23 1.438(11) . ?
N13 C27 1.352(12) . ?
N13 C30 1.384(11) . ?
N14 C32 1.314(12) . ?
N14 C28 1.362(11) . ?
N14 Rh3 2.134(7) 2 ?
N15 C37 1.300(13) . ?
N15 C33 1.321(14) . ?
N16 C35 1.363(13) . ?
N16 C38 1.392(15) . ?
N17 C39 1.322(14) . ?
N17 C42 1.434(15) . ?
N18 C40 1.315(13) . ?
N18 C44 1.356(14) . ?
N18 Cu2 2.012(9) 2 ?
N19 O17 1.229(14) . ?
N19 O15 1.272(13) . ?
N19 O16 1.277(14) . ?
N20 O18 1.209(19) . ?
N20 O20 1.23(2) . ?
N20 O19 1.31(2) . ?
O1 C3 1.298(10) . ?
O2 C3 1.232(9) . ?
O3 C4 1.264(10) . ?
O4 C4 1.283(10) . ?
O5 C7 1.298(9) . ?
O6 C7 1.256(9) . ?
O7 C8 1.228(9) . ?
O8 C8 1.241(10) . ?
O9 C14 1.208(11) . ?
O10 C15 1.207(13) . ?
O11 C26 1.210(13) . ?
O12 C27 1.221(12) . ?
O13 C38 1.208(13) . ?
O14 C39 1.200(13) . ?
O21 S1 1.400(10) . ?
O22 S1 1.451(8) . ?
O23 S1 1.395(8) . ?
O24 S2 1.347(10) . ?
O25 S2 1.502(14) . ?
O26 S2 1.461(12) . ?
S1 C85 1.850(12) . ?
S2 C86 1.64(2) . ?
F1 C85 1.304(14) . ?
F2 C85 1.319(14) . ?
F3 C85 1.330(16) . ?
F4 C86 1.333(18) . ?
F5 C86 1.373(17) . ?
F6 C86 1.340(17) . ?
C1 C2 1.391(11) . ?
C1 C3 1.472(11) . ?
C2 C4 1.466(10) . ?
C5 C6 1.373(11) . ?
C5 C7 1.465(10) . ?
C6 C8 1.525(11) . ?
C9 C10 1.359(13) . ?
C10 C11 1.401(13) . ?
C11 C12 1.399(13) . ?
C12 C13 1.394(12) . ?
C14 C15 1.546(12) . ?
C16 C17 1.399(13) . ?
C17 C18 1.377(14) . ?
C18 C19 1.391(14) . ?
C19 C20 1.398(14) . ?
C21 C22 1.404(13) . ?
C22 C23 1.376(13) . ?
C23 C24 1.379(14) . ?
C24 C25 1.390(14) . ?
C26 C27 1.538(12) . ?
C28 C29 1.394(12) . ?
C29 C30 1.381(13) . ?
C30 C31 1.399(13) . ?
C31 C32 1.380(13) . ?
C33 C34 1.389(15) . ?
C34 C35 1.415(13) . ?
C35 C36 1.415(17) . ?
C36 C37 1.318(17) . ?
C38 C39 1.506(16) . ?
C40 C41 1.390(14) . ?
C41 C42 1.381(14) . ?
C42 C43 1.339(17) . ?
C43 C44 1.359(17) . ?
C45 C50 1.430(14) . ?
C45 C49 1.437(12) . ?
C45 C46 1.490(12) . ?
C46 C47 1.370(16) . ?
C46 C51 1.469(15) . ?
C47 C48 1.439(16) . ?
C47 C52 1.537(16) . ?
C48 C49 1.419(14) . ?
C48 C53 1.456(19) . ?
C49 C54 1.485(14) . ?
C55 C59 1.411(15) . ?
C55 C56 1.434(16) . ?
C55 C60 1.539(16) . ?
C56 C57 1.419(17) . ?
C56 C61 1.494(17) . ?
C57 C58 1.420(15) . ?
C57 C62 1.505(18) . ?
C58 C59 1.471(14) . ?
C58 C63 1.505(13) . ?
C59 C64 1.442(16) . ?
C65 C69 1.411(13) . ?
C65 C66 1.455(14) . ?
C65 C70 1.482(14) . ?
C66 C67 1.386(14) . ?
C66 C71 1.506(16) . ?
C67 C68 1.387(16) . ?
C67 C72 1.471(17) . ?
C68 C69 1.469(15) . ?
C68 C73 1.511(17) . ?
C69 C74 1.475(18) . ?
C75 C76 1.446(18) . ?
C75 C79 1.484(15) . ?
C75 C80 1.493(17) . ?
C76 C77 1.456(17) . ?
C76 C81 1.462(17) . ?
C77 C78 1.434(16) . ?
C77 C82 1.471(18) . ?
C78 C79 1.348(16) . ?
C78 C83 1.521(16) . ?
C79 C84 1.474(17) . ?
C89 O36 1.444(16) . ?
C90 N22 1.18(2) . ?
C90 C91 1.55(2) . ?

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
N1 Rh1 C48 165.6(3) . . ?
N1 Rh1 O1 77.2(2) . . ?
C48 Rh1 O1 109.3(3) . . ?
N1 Rh1 C46 99.9(3) . . ?
C48 Rh1 C46 65.7(4) . . ?
O1 Rh1 C46 116.6(3) . . ?
N1 Rh1 C47 128.4(4) . . ?
C48 Rh1 C47 39.6(4) . . ?
O1 Rh1 C47 96.5(3) . . ?
C46 Rh1 C47 37.5(4) . . ?
N1 Rh1 N7 86.3(2) . . ?
C48 Rh1 N7 106.9(3) . . ?
O1 Rh1 N7 84.4(2) . . ?
C46 Rh1 N7 158.9(3) . . ?
C47 Rh1 N7 144.7(4) . . ?
N1 Rh1 C49 136.2(3) . . ?
C48 Rh1 C49 39.0(4) . . ?
O1 Rh1 C49 146.6(3) . . ?
C46 Rh1 C49 66.3(3) . . ?
C47 Rh1 C49 65.1(4) . . ?
N7 Rh1 C49 95.3(3) . . ?
N1 Rh1 C45 102.8(3) . . ?
C48 Rh1 C45 66.1(4) . . ?
O1 Rh1 C45 157.3(3) . . ?
C46 Rh1 C45 40.8(3) . . ?
C47 Rh1 C45 65.4(4) . . ?
N7 Rh1 C45 118.3(3) . . ?
C49 Rh1 C45 39.2(3) . . ?
N3 Rh2 N11 85.5(3) . . ?
N3 Rh2 C55 139.4(4) . . ?
N11 Rh2 C55 94.6(3) . . ?
N3 Rh2 C59 106.1(3) . . ?
N11 Rh2 C59 116.7(4) . . ?
C55 Rh2 C59 38.8(4) . . ?
N3 Rh2 C56 167.1(3) . . ?
N11 Rh2 C56 107.1(4) . . ?
C55 Rh2 C56 39.4(4) . . ?
C59 Rh2 C56 66.3(4) . . ?
N3 Rh2 O3 76.3(2) . . ?
N11 Rh2 O3 86.0(3) . . ?
C55 Rh2 O3 144.4(3) . . ?
C59 Rh2 O3 157.2(3) . . ?
C56 Rh2 O3 106.5(4) . . ?
N3 Rh2 C58 101.4(3) . . ?
N11 Rh2 C58 156.9(3) . . ?
C55 Rh2 C58 65.7(4) . . ?
C59 Rh2 C58 40.3(4) . . ?
C56 Rh2 C58 66.0(4) . . ?
O3 Rh2 C58 116.9(3) . . ?
N3 Rh2 C57 129.2(4) . . ?
N11 Rh2 C57 144.4(4) . . ?
C55 Rh2 C57 64.9(4) . . ?
C59 Rh2 C57 65.8(4) . . ?
C56 Rh2 C57 38.8(4) . . ?
O3 Rh2 C57 94.7(3) . . ?
C58 Rh2 C57 38.7(4) . . ?
C68 Rh3 N6 106.3(3) . . ?
C68 Rh3 C65 65.8(4) . . ?
N6 Rh3 C65 164.2(3) . . ?
C68 Rh3 O7 108.9(4) . . ?
N6 Rh3 O7 76.0(2) . . ?
C65 Rh3 O7 119.1(3) . . ?
C68 Rh3 N14 163.2(3) . 2 ?
N6 Rh3 N14 85.1(2) . 2 ?
C65 Rh3 N14 100.0(3) . 2 ?
O7 Rh3 N14 85.6(2) . 2 ?
C68 Rh3 C69 40.5(4) . . ?
N6 Rh3 C69 141.9(3) . . ?
C65 Rh3 C69 38.7(4) . . ?
O7 Rh3 C69 95.9(3) . . ?
N14 Rh3 C69 132.0(3) 2 . ?
C68 Rh3 C66 63.4(4) . . ?
N6 Rh3 C66 124.7(3) . . ?
C65 Rh3 C66 39.9(4) . . ?
O7 Rh3 C66 158.7(3) . . ?
N14 Rh3 C66 100.0(3) 2 . ?
C69 Rh3 C66 65.0(4) . . ?
C68 Rh3 C67 38.0(4) . . ?
N6 Rh3 C67 99.2(3) . . ?
C65 Rh3 C67 65.9(4) . . ?
O7 Rh3 C67 144.7(4) . . ?
N14 Rh3 C67 129.3(4) 2 . ?
C69 Rh3 C67 66.0(4) . . ?
C66 Rh3 C67 37.6(4) . . ?
N4 Rh4 N10 85.8(3) . 2 ?
N4 Rh4 C78 165.4(3) . . ?
N10 Rh4 C78 108.5(4) 2 . ?
N4 Rh4 O5 76.9(2) . . ?
N10 Rh4 O5 85.3(2) 2 . ?
C78 Rh4 O5 106.4(3) . . ?
N4 Rh4 C76 104.8(4) . . ?
N10 Rh4 C76 115.9(4) 2 . ?
C78 Rh4 C76 66.9(4) . . ?
O5 Rh4 C76 158.7(4) . . ?
N4 Rh4 C77 139.7(4) . . ?
N10 Rh4 C77 94.5(3) 2 . ?
C78 Rh4 C77 39.3(4) . . ?
O5 Rh4 C77 143.4(4) . . ?
C76 Rh4 C77 39.8(5) . . ?
N4 Rh4 C75 99.7(3) . . ?
N10 Rh4 C75 155.3(4) 2 . ?
C78 Rh4 C75 66.1(4) . . ?
O5 Rh4 C75 119.3(4) . . ?
C76 Rh4 C75 39.4(5) . . ?
C77 Rh4 C75 65.8(4) . . ?
N4 Rh4 C79 129.5(4) . . ?
N10 Rh4 C79 144.2(4) 2 . ?
C78 Rh4 C79 36.7(4) . . ?
O5 Rh4 C79 96.5(3) . . ?
C76 Rh4 C79 65.6(4) . . ?
C77 Rh4 C79 63.3(4) . . ?
C75 Rh4 C79 40.3(4) . . ?
O15 Cu1 N15 91.8(3) . . ?
O15 Cu1 O6 175.2(3) . . ?
N15 Cu1 O6 91.1(3) . . ?
O15 Cu1 O36 88.2(3) . . ?
N15 Cu1 O36 172.4(3) . . ?
O6 Cu1 O36 88.4(3) . . ?
O15 Cu1 O2 100.1(3) . . ?
N15 Cu1 O2 94.8(3) . . ?
O6 Cu1 O2 83.5(2) . . ?
O36 Cu1 O2 92.6(3) . . ?
O15 Cu1 Na1 138.2(2) . . ?
N15 Cu1 Na1 106.6(2) . . ?
O6 Cu1 Na1 44.11(18) . . ?
O36 Cu1 Na1 78.1(2) . . ?
O2 Cu1 Na1 42.50(15) . . ?
O18 Cu2 O4 175.6(4) . . ?
O18 Cu2 N18 91.5(4) . 2 ?
O4 Cu2 N18 90.6(3) . 2 ?
O18 Cu2 O37 91.4(5) . . ?
O4 Cu2 O37 86.1(3) . . ?
N18 Cu2 O37 173.9(4) 2 . ?
O18 Cu2 O8 102.5(4) . . ?
O4 Cu2 O8 81.2(2) . . ?
N18 Cu2 O8 94.4(3) 2 . ?
O37 Cu2 O8 90.3(3) . . ?
O18 Cu2 Na1 141.2(4) . . ?
O4 Cu2 Na1 41.65(19) . . ?
N18 Cu2 Na1 103.5(2) 2 . ?
O37 Cu2 Na1 77.4(3) . . ?
O8 Cu2 Na1 41.63(16) . . ?
O24 Na1 O21 90.2(4) . . ?
O24 Na1 O8 127.7(5) . . ?
O21 Na1 O8 89.7(3) . . ?
O24 Na1 O2 86.8(5) . . ?
O21 Na1 O2 124.9(3) . . ?
O8 Na1 O2 133.2(3) . . ?
O24 Na1 O4 89.3(4) . . ?
O21 Na1 O4 154.2(3) . . ?
O8 Na1 O4 70.6(2) . . ?
O2 Na1 O4 80.8(2) . . ?
O24 Na1 O6 151.5(5) . . ?
O21 Na1 O6 88.6(3) . . ?
O8 Na1 O6 80.8(2) . . ?
O2 Na1 O6 70.8(2) . . ?
O4 Na1 O6 103.8(2) . . ?
O24 Na1 Cu1 118.7(5) . . ?
O21 Na1 Cu1 99.8(3) . . ?
O8 Na1 Cu1 112.84(19) . . ?
O2 Na1 Cu1 39.16(15) . . ?
O4 Na1 Cu1 103.07(18) . . ?
O6 Na1 Cu1 34.10(13) . . ?
O24 Na1 Cu2 103.1(4) . . ?
O21 Na1 Cu2 122.4(3) . . ?
O8 Na1 Cu2 38.75(16) . . ?
O2 Na1 Cu2 111.76(19) . . ?
O4 Na1 Cu2 33.51(15) . . ?
O6 Na1 Cu2 101.51(18) . . ?
Cu1 Na1 Cu2 119.90(11) . . ?
N2 N1 C1 110.5(6) . . ?
N2 N1 Rh1 134.4(5) . . ?
C1 N1 Rh1 114.7(5) . . ?
N1 N2 N3 107.2(6) . . ?
N2 N3 C2 110.5(7) . . ?
N2 N3 Rh2 133.5(5) . . ?
C2 N3 Rh2 115.6(5) . . ?
N5 N4 C5 110.9(7) . . ?
N5 N4 Rh4 133.4(5) . . ?
C5 N4 Rh4 115.4(5) . . ?
N4 N5 N6 105.6(6) . . ?
N5 N6 C6 112.0(6) . . ?
N5 N6 Rh3 132.8(5) . . ?
C6 N6 Rh3 114.8(5) . . ?
C9 N7 C13 117.9(7) . . ?
C9 N7 Rh1 121.9(5) . . ?
C13 N7 Rh1 120.2(5) . . ?
C14 N8 C11 127.9(8) . . ?
C15 N9 C18 126.7(9) . . ?
C16 N10 C20 119.1(8) . . ?
C16 N10 Rh4 121.0(6) . 2 ?
C20 N10 Rh4 119.0(6) . 2 ?
C25 N11 C21 118.3(8) . . ?
C25 N11 Rh2 120.2(6) . . ?
C21 N11 Rh2 121.0(6) . . ?
C26 N12 C23 125.5(9) . . ?
C27 N13 C30 126.0(8) . . ?
C32 N14 C28 118.3(8) . . ?
C32 N14 Rh3 122.7(6) . 2 ?
C28 N14 Rh3 118.9(6) . 2 ?
C37 N15 C33 114.5(9) . . ?
C37 N15 Cu1 122.1(7) . . ?
C33 N15 Cu1 123.4(7) . . ?
C35 N16 C38 128.4(9) . . ?
C39 N17 C42 129.4(10) . . ?
C40 N18 C44 118.2(9) . . ?
C40 N18 Cu2 122.4(7) . 2 ?
C44 N18 Cu2 119.3(7) . 2 ?
O17 N19 O15 115.8(12) . . ?
O17 N19 O16 125.8(13) . . ?
O15 N19 O16 118.3(9) . . ?
O18 N20 O20 114(2) . . ?
O18 N20 O19 118(2) . . ?
O20 N20 O19 128(2) . . ?
C3 O1 Rh1 116.0(5) . . ?
C3 O2 Cu1 129.6(5) . . ?
C3 O2 Na1 131.2(5) . . ?
Cu1 O2 Na1 98.3(2) . . ?
C4 O3 Rh2 116.4(5) . . ?
C4 O4 Cu2 111.7(5) . . ?
C4 O4 Na1 136.9(5) . . ?
Cu2 O4 Na1 104.8(3) . . ?
C7 O5 Rh4 116.4(4) . . ?
C7 O6 Cu1 116.1(5) . . ?
C7 O6 Na1 133.1(5) . . ?
Cu1 O6 Na1 101.8(2) . . ?
C8 O7 Rh3 119.2(5) . . ?
C8 O8 Cu2 122.1(6) . . ?
C8 O8 Na1 138.2(6) . . ?
Cu2 O8 Na1 99.6(2) . . ?
N19 O15 Cu1 110.8(7) . . ?
N20 O18 Cu2 113.8(13) . . ?
S1 O21 Na1 142.6(6) . . ?
S2 O24 Na1 153.8(11) . . ?
O23 S1 O21 116.9(6) . . ?
O23 S1 O22 113.7(5) . . ?
O21 S1 O22 113.4(5) . . ?
O23 S1 C85 103.6(5) . . ?
O21 S1 C85 105.5(6) . . ?
O22 S1 C85 101.5(6) . . ?
O24 S2 O26 129.5(10) . . ?
O24 S2 O25 99.9(12) . . ?
O26 S2 O25 100.7(12) . . ?
O24 S2 C86 106.6(10) . . ?
O26 S2 C86 110.0(10) . . ?
O25 S2 C86 107.7(13) . . ?
N1 C1 C2 105.3(7) . . ?
N1 C1 C3 116.9(7) . . ?
C2 C1 C3 137.7(7) . . ?
N3 C2 C1 106.4(7) . . ?
N3 C2 C4 115.5(7) . . ?
C1 C2 C4 138.1(7) . . ?
O2 C3 O1 122.9(7) . . ?
O2 C3 C1 122.2(7) . . ?
O1 C3 C1 114.8(7) . . ?
O3 C4 O4 123.9(7) . . ?
O3 C4 C2 115.9(7) . . ?
O4 C4 C2 120.2(7) . . ?
N4 C5 C6 105.8(6) . . ?
N4 C5 C7 116.1(7) . . ?
C6 C5 C7 138.0(7) . . ?
N6 C6 C5 105.7(7) . . ?
N6 C6 C8 115.3(7) . . ?
C5 C6 C8 139.0(7) . . ?
O6 C7 O5 121.9(7) . . ?
O6 C7 C5 123.2(7) . . ?
O5 C7 C5 114.8(7) . . ?
O7 C8 O8 128.0(8) . . ?
O7 C8 C6 114.2(7) . . ?
O8 C8 C6 117.8(7) . . ?
N7 C9 C10 123.7(9) . . ?
C9 C10 C11 119.7(9) . . ?
N8 C11 C12 123.4(8) . . ?
N8 C11 C10 119.7(9) . . ?
C12 C11 C10 116.9(8) . . ?
C13 C12 C11 119.7(8) . . ?
N7 C13 C12 122.0(8) . . ?
O9 C14 N8 126.5(9) . . ?
O9 C14 C15 121.5(9) . . ?
N8 C14 C15 112.0(8) . . ?
O10 C15 N9 126.2(9) . . ?
O10 C15 C14 123.6(9) . . ?
N9 C15 C14 110.2(9) . . ?
N10 C16 C17 121.5(9) . . ?
C18 C17 C16 119.6(9) . . ?
C17 C18 C19 118.8(9) . . ?
C17 C18 N9 122.2(9) . . ?
C19 C18 N9 118.9(9) . . ?
C18 C19 C20 117.3(10) . . ?
N10 C20 C19 123.4(9) . . ?
N11 C21 C22 122.6(9) . . ?
C23 C22 C21 116.9(9) . . ?
C22 C23 C24 120.9(9) . . ?
C22 C23 N12 121.4(9) . . ?
C24 C23 N12 117.5(9) . . ?
C23 C24 C25 117.7(10) . . ?
N11 C25 C24 123.5(10) . . ?
O11 C26 N12 128.3(9) . . ?
O11 C26 C27 121.1(9) . . ?
N12 C26 C27 110.6(9) . . ?
O12 C27 N13 126.4(9) . . ?
O12 C27 C26 119.3(9) . . ?
N13 C27 C26 114.1(9) . . ?
N14 C28 C29 121.6(9) . . ?
C30 C29 C28 120.2(9) . . ?
C29 C30 N13 125.3(8) . . ?
C29 C30 C31 116.5(8) . . ?
N13 C30 C31 118.2(8) . . ?
C32 C31 C30 120.4(9) . . ?
N14 C32 C31 122.8(9) . . ?
N15 C33 C34 126.2(10) . . ?
C33 C34 C35 117.7(10) . . ?
N16 C35 C34 124.7(10) . . ?
N16 C35 C36 121.4(10) . . ?
C34 C35 C36 113.8(10) . . ?
C37 C36 C35 121.4(12) . . ?
N15 C37 C36 126.4(12) . . ?
O13 C38 N16 124.3(11) . . ?
O13 C38 C39 123.2(11) . . ?
N16 C38 C39 112.1(10) . . ?
O14 C39 N17 124.7(11) . . ?
O14 C39 C38 123.3(11) . . ?
N17 C39 C38 112.0(10) . . ?
N18 C40 C41 123.0(10) . . ?
C42 C41 C40 118.4(10) . . ?
C43 C42 C41 117.4(11) . . ?
C43 C42 N17 120.2(10) . . ?
C41 C42 N17 122.3(10) . . ?
C42 C43 C44 122.8(11) . . ?
N18 C44 C43 120.1(10) . . ?
C50 C45 C49 127.5(9) . . ?
C50 C45 C46 126.7(9) . . ?
C49 C45 C46 105.8(8) . . ?
C50 C45 Rh1 126.2(7) . . ?
C49 C45 Rh1 70.1(4) . . ?
C46 C45 Rh1 69.1(4) . . ?
C47 C46 C51 127.9(11) . . ?
C47 C46 C45 107.7(9) . . ?
C51 C46 C45 124.2(11) . . ?
C47 C46 Rh1 71.3(6) . . ?
C51 C46 Rh1 127.2(8) . . ?
C45 C46 Rh1 70.1(4) . . ?
C46 C47 C48 110.3(9) . . ?
C46 C47 C52 127.5(12) . . ?
C48 C47 C52 122.0(12) . . ?
C46 C47 Rh1 71.2(5) . . ?
C48 C47 Rh1 69.6(5) . . ?
C52 C47 Rh1 122.0(8) . . ?
C49 C48 C47 107.1(9) . . ?
C49 C48 C53 125.3(12) . . ?
C47 C48 C53 127.3(13) . . ?
C49 C48 Rh1 71.3(5) . . ?
C47 C48 Rh1 70.8(6) . . ?
C53 C48 Rh1 127.4(8) . . ?
C48 C49 C45 108.9(8) . . ?
C48 C49 C54 125.8(9) . . ?
C45 C49 C54 125.3(9) . . ?
C48 C49 Rh1 69.7(5) . . ?
C45 C49 Rh1 70.7(4) . . ?
C54 C49 Rh1 125.5(6) . . ?
C59 C55 C56 110.0(9) . . ?
C59 C55 C60 121.3(11) . . ?
C56 C55 C60 128.7(11) . . ?
C59 C55 Rh2 70.9(5) . . ?
C56 C55 Rh2 70.7(6) . . ?
C60 C55 Rh2 125.4(8) . . ?
C57 C56 C55 106.5(10) . . ?
C57 C56 C61 125.1(12) . . ?
C55 C56 C61 128.4(12) . . ?
C57 C56 Rh2 71.1(6) . . ?
C55 C56 Rh2 69.9(6) . . ?
C61 C56 Rh2 125.7(8) . . ?
C56 C57 C58 109.9(10) . . ?
C56 C57 C62 128.2(11) . . ?
C58 C57 C62 121.8(12) . . ?
C56 C57 Rh2 70.2(6) . . ?
C58 C57 Rh2 70.6(5) . . ?
C62 C57 Rh2 124.5(8) . . ?
C57 C58 C59 106.8(9) . . ?
C57 C58 C63 126.1(11) . . ?
C59 C58 C63 127.1(11) . . ?
C57 C58 Rh2 70.7(5) . . ?
C59 C58 Rh2 69.4(5) . . ?
C63 C58 Rh2 123.6(7) . . ?
C55 C59 C64 129.6(11) . . ?
C55 C59 C58 106.7(9) . . ?
C64 C59 C58 123.8(11) . . ?
C55 C59 Rh2 70.3(6) . . ?
C64 C59 Rh2 125.3(8) . . ?
C58 C59 Rh2 70.3(5) . . ?
C69 C65 C66 107.1(9) . . ?
C69 C65 C70 126.8(9) . . ?
C66 C65 C70 126.0(9) . . ?
C69 C65 Rh3 71.6(5) . . ?
C66 C65 Rh3 71.1(5) . . ?
C70 C65 Rh3 125.4(6) . . ?
C67 C66 C65 109.9(9) . . ?
C67 C66 C71 122.3(10) . . ?
C65 C66 C71 127.8(10) . . ?
C67 C66 Rh3 71.7(5) . . ?
C65 C66 Rh3 69.0(5) . . ?
C71 C66 Rh3 125.8(7) . . ?
C66 C67 C68 107.2(10) . . ?
C66 C67 C72 126.7(12) . . ?
C68 C67 C72 126.1(12) . . ?
C66 C67 Rh3 70.8(5) . . ?
C68 C67 Rh3 68.7(6) . . ?
C72 C67 Rh3 124.1(7) . . ?
C67 C68 C69 110.3(10) . . ?
C67 C68 C73 128.6(12) . . ?
C69 C68 C73 121.0(12) . . ?
C67 C68 Rh3 73.3(6) . . ?
C69 C68 Rh3 71.4(5) . . ?
C73 C68 Rh3 124.8(7) . . ?
C65 C69 C68 105.4(10) . . ?
C65 C69 C74 123.7(10) . . ?
C68 C69 C74 130.7(10) . . ?
C65 C69 Rh3 69.7(5) . . ?
C68 C69 Rh3 68.1(5) . . ?
C74 C69 Rh3 122.8(7) . . ?
C76 C75 C79 105.1(10) . . ?
C76 C75 C80 126.3(13) . . ?
C79 C75 C80 128.5(13) . . ?
C76 C75 Rh4 69.6(6) . . ?
C79 C75 Rh4 70.1(5) . . ?
C80 C75 Rh4 126.4(9) . . ?
C75 C76 C77 106.9(9) . . ?
C75 C76 C81 124.4(14) . . ?
C77 C76 C81 128.7(15) . . ?
C75 C76 Rh4 71.0(6) . . ?
C77 C76 Rh4 70.4(6) . . ?
C81 C76 Rh4 123.4(8) . . ?
C78 C77 C76 108.5(10) . . ?
C78 C77 C82 128.7(13) . . ?
C76 C77 C82 122.6(13) . . ?
C78 C77 Rh4 69.8(5) . . ?
C76 C77 Rh4 69.7(6) . . ?
C82 C77 Rh4 123.1(8) . . ?
C79 C78 C77 108.4(10) . . ?
C79 C78 C83 128.3(12) . . ?
C77 C78 C83 123.1(12) . . ?
C79 C78 Rh4 73.0(6) . . ?
C77 C78 Rh4 71.0(5) . . ?
C83 C78 Rh4 126.0(7) . . ?
C78 C79 C84 126.7(12) . . ?
C78 C79 C75 110.9(10) . . ?
C84 C79 C75 122.3(12) . . ?
C78 C79 Rh4 70.4(6) . . ?
C84 C79 Rh4 123.7(9) . . ?
C75 C79 Rh4 69.6(5) . . ?
F1 C85 F2 107.3(13) . . ?
F1 C85 F3 109.7(11) . . ?
F2 C85 F3 113.2(11) . . ?
F1 C85 S1 109.3(9) . . ?
F2 C85 S1 109.6(8) . . ?
F3 C85 S1 107.7(10) . . ?
F4 C86 F6 103.4(19) . . ?
F4 C86 F5 98.2(17) . . ?
F6 C86 F5 94.2(16) . . ?
F4 C86 S2 117.2(17) . . ?
F6 C86 S2 119.0(18) . . ?
F5 C86 S2 120.5(17) . . ?
C89 O36 Cu1 124.0(8) . . ?
N22 C90 C91 170(3) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N8 H8 O11 0.88 2.36 3.110(11) 143.3 .
N9 H9 O39 0.88 2.13 2.95(2) 154.3 .
N13 H13 O10 0.88 2.29 3.031(11) 142.2 .

_refine_diff_density_max         3.136
_refine_diff_density_min         -0.731
_refine_diff_density_rms         0.186

