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

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

data_20161213
_database_code_depnum_ccdc_archive 'CCDC 1535697'
_audit_update_record             
;
2017-03-02 deposited with the CCDC.
2017-04-10 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C43 H56 F6 N5 O4 Rh Sb'
_chemical_formula_moiety         'C43 H56 F6 N5 O4 Rh Sb'
_chemical_formula_weight         1045.59
_chemical_melting_point          ?
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'
_space_group_IT_number           29
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,1/2+Z
3 1/2-X,+Y,1/2+Z
4 1/2+X,-Y,+Z
#------------------------------------------------------------------------------
_cell_length_a                   18.6161(10)
_cell_length_b                   11.3161(7)
_cell_length_c                   21.2379(14)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     4474.0(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    29226
_cell_measurement_theta_min      2.99
_cell_measurement_theta_max      27.50
_cell_measurement_temperature    85
#------------------------------------------------------------------------------
_exptl_crystal_description       chip
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2124.00
_exptl_absorpt_coefficient_mu    1.042
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.742
_exptl_absorpt_correction_T_max  0.901

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      85
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            41645
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.992
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max ?
_diffrn_reflns_Laue_measured_fraction_full ?
_diffrn_reflns_point_group_measured_fraction_max ?
_diffrn_reflns_point_group_measured_fraction_full ?
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       27
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             9973
_reflns_number_gt                9446
_reflns_threshold_expression     F²>2.0σ(F²)

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          ?
_refine_ls_R_factor_gt           0.0269
_refine_ls_wR_factor_ref         0.0759
_refine_ls_wR_factor_gt          ?
_refine_ls_number_restraints     ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         9973
_refine_ls_number_parameters     598
_refine_ls_goodness_of_fit_ref   0.866
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[0.0010Fo² + 1.0000σ(Fo²)]/(4Fo²)'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         1.530
_refine_diff_density_min         -1.070
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  4714 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.011(13)

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Rh Rh -1.1178 0.9187
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Sb Sb -0.5866 1.5461
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sb1 Sb 0.131780(10) 0.01629(2) 0.22361(2) 0.01586(5) Uani 1 4 d . . .
Rh1 Rh 0.360800(10) -0.20866(2) 0.13879(2) 0.00963(5) Uani 1 4 d . . .
F1 F 0.06960(12) -0.0958(2) 0.25808(10) 0.0388(6) Uani 1 4 d . . .
F2 F 0.10764(12) 0.12115(18) 0.28832(9) 0.0305(5) Uani 1 4 d . . .
F3 F 0.05692(11) 0.0766(2) 0.17325(10) 0.0417(7) Uani 1 4 d . . .
F4 F 0.15480(10) -0.08943(17) 0.15753(8) 0.0210(4) Uani 1 4 d . . .
F5 F 0.20890(11) -0.0471(2) 0.27017(9) 0.0314(6) Uani 1 4 d . . .
F6 F 0.19381(11) 0.12964(18) 0.18953(10) 0.0330(5) Uani 1 4 d . . .
O1 O 0.29644(10) -0.21504(17) 0.06111(9) 0.0137(5) Uani 1 4 d . . .
O2 O 0.39793(10) -0.37513(16) 0.13600(10) 0.0144(4) Uani 1 4 d . . .
O3 O 0.37938(14) 0.1987(2) 0.26842(12) 0.0257(6) Uani 1 4 d . . .
O4 O 0.42540(12) 0.07145(19) 0.33285(10) 0.0199(5) Uani 1 4 d . . .
N1 N 0.33030(11) -0.04025(19) 0.13693(11) 0.0119(5) Uani 1 4 d . . .
N2 N 0.41808(11) -0.20133(18) 0.21683(11) 0.0108(5) Uani 1 4 d . . .
N3 N 0.26950(13) -0.2495(2) 0.19194(12) 0.0169(6) Uani 1 4 d . . .
N4 N 0.45401(13) -0.1758(2) 0.08672(11) 0.0150(6) Uani 1 4 d . . .
N5 N 0.39859(13) 0.0978(2) 0.28197(11) 0.0140(6) Uani 1 4 d . . .
C1 C 0.29151(15) -0.0102(2) 0.08364(13) 0.0125(6) Uani 1 4 d . . .
C2 C 0.27076(15) 0.1045(2) 0.06609(13) 0.0142(7) Uani 1 4 d . . .
C3 C 0.22822(15) 0.1200(3) 0.01350(13) 0.0166(7) Uani 1 4 d . . .
C4 C 0.20398(16) 0.0176(3) -0.02030(14) 0.0165(7) Uani 1 4 d . . .
C5 C 0.22350(15) -0.0963(3) -0.00679(13) 0.0151(7) Uani 1 4 d . . .
C6 C 0.27177(14) -0.1118(2) 0.04612(13) 0.0131(6) Uani 1 4 d . . .
C7 C 0.34915(15) 0.0357(3) 0.18213(13) 0.0124(6) Uani 1 4 d . . .
C8 C 0.38898(15) 0.0039(2) 0.23461(14) 0.0124(7) Uani 1 4 d . . .
C9 C 0.42270(14) -0.1055(2) 0.25101(13) 0.0118(6) Uani 1 4 d . . .
C10 C 0.45170(14) -0.3104(2) 0.23134(13) 0.0132(6) Uani 1 4 d . . .
C11 C 0.48704(14) -0.3357(3) 0.28751(13) 0.0142(6) Uani 1 4 d . . .
C12 C 0.51317(15) -0.4476(3) 0.29832(13) 0.0137(6) Uani 1 4 d . . .
C13 C 0.50677(17) -0.5313(3) 0.24927(14) 0.0158(7) Uani 1 4 d . . .
C14 C 0.47360(17) -0.5104(3) 0.19212(15) 0.0149(7) Uani 1 4 d . . .
C15 C 0.43993(14) -0.3980(3) 0.18490(13) 0.0136(6) Uani 1 4 d . . .
C16 C 0.20112(17) 0.2418(3) -0.00697(15) 0.0227(8) Uani 1 4 d . . .
C17 C 0.12166(19) 0.2501(4) 0.0118(3) 0.0406(11) Uani 1 4 d . . .
C18 C 0.24236(19) 0.3428(3) 0.02424(17) 0.0285(9) Uani 1 4 d . . .
C19 C 0.2092(3) 0.2549(4) -0.07893(17) 0.0424(11) Uani 1 4 d . . .
C20 C 0.19518(15) -0.2029(3) -0.04300(14) 0.0166(7) Uani 1 4 d . . .
C21 C 0.15207(18) -0.2828(3) 0.00232(16) 0.0224(8) Uani 1 4 d . . .
C22 C 0.14517(17) -0.1654(3) -0.09695(16) 0.0248(8) Uani 1 4 d . . .
C23 C 0.25658(17) -0.2742(3) -0.07235(16) 0.0246(8) Uani 1 4 d . . .
C24 C 0.54375(17) -0.4864(3) 0.36191(14) 0.0173(7) Uani 1 4 d . . .
C25 C 0.48561(19) -0.5577(3) 0.39663(16) 0.0284(9) Uani 1 4 d . . .
C26 C 0.5646(2) -0.3802(3) 0.40243(16) 0.0316(9) Uani 1 4 d . . .
C27 C 0.6095(2) -0.5662(4) 0.35352(17) 0.0350(10) Uani 1 4 d . . .
C28 C 0.47286(14) -0.6004(2) 0.13849(15) 0.0169(6) Uani 1 4 d . . .
C29 C 0.39521(17) -0.6402(3) 0.12437(15) 0.0221(8) Uani 1 4 d . . .
C30 C 0.50632(19) -0.5436(3) 0.07912(15) 0.0233(8) Uani 1 4 d . . .
C31 C 0.51699(18) -0.7106(3) 0.15425(15) 0.0225(8) Uani 1 4 d . . .
C32 C 0.25885(14) -0.3721(2) 0.21084(13) 0.0150(7) Uani 1 4 d . . .
C33 C 0.29557(16) -0.4166(3) 0.26310(15) 0.0224(8) Uani 1 4 d . . .
C34 C 0.2877(2) -0.5347(3) 0.27871(17) 0.0304(9) Uani 1 4 d . . .
C35 C 0.2415(2) -0.6073(3) 0.24551(18) 0.0333(10) Uani 1 4 d . . .
C36 C 0.2036(2) -0.5610(3) 0.19494(17) 0.0321(9) Uani 1 4 d . . .
C37 C 0.21333(18) -0.4444(3) 0.17640(15) 0.0229(8) Uani 1 4 d . . .
C38 C 0.44973(14) -0.0957(3) 0.03310(13) 0.0136(6) Uani 1 4 d . . .
C39 C 0.46334(18) 0.0232(3) 0.04221(15) 0.0201(8) Uani 1 4 d . . .
C40 C 0.45614(18) 0.0998(3) -0.00831(15) 0.0243(8) Uani 1 4 d . . .
C41 C 0.43698(18) 0.0576(3) -0.06731(15) 0.0261(8) Uani 1 4 d . . .
C42 C 0.42531(18) -0.0619(3) -0.07617(14) 0.0251(8) Uani 1 4 d . . .
C43 C 0.43098(16) -0.1397(3) -0.02558(14) 0.0191(7) Uani 1 4 d . . .
H1 H 0.17213 0.02886 -0.0535 0.0198 Uiso 1 4 calc R . .
H2 H 0.44913 -0.10875 0.28813 0.0143 Uiso 1 4 calc R . .
H3 H 0.33428 0.11384 0.17843 0.0149 Uiso 1 4 calc R . .
H4 H 0.28515 0.16975 0.08952 0.0170 Uiso 1 4 calc R . .
H5 H 0.42302 -0.22012 -0.03138 0.0229 Uiso 1 4 calc R . .
H6 H 0.52631 -0.60594 0.25595 0.0188 Uiso 1 4 calc R . .
H7 H 0.49282 -0.2771 0.31779 0.0174 Uiso 1 4 calc R . .
H8 H 0.18864 -0.41449 0.14183 0.0275 Uiso 1 4 calc R . .
H9 H 0.43243 0.10922 -0.10117 0.0312 Uiso 1 4 calc R . .
H10 H 0.47708 0.05126 0.08156 0.0238 Uiso 1 4 calc R . .
H11 H 0.17155 -0.60917 0.1732 0.0383 Uiso 1 4 calc R . .
H12 H 0.31233 -0.56546 0.31307 0.0365 Uiso 1 4 calc R . .
H13 H 0.46437 0.18019 -0.00274 0.0292 Uiso 1 4 calc R . .
H14 H 0.41267 -0.09003 -0.11579 0.0302 Uiso 1 4 calc R . .
H15 H 0.32578 -0.36796 0.28646 0.0269 Uiso 1 4 calc R . .
H16 H 0.23643 -0.6866 0.25619 0.0401 Uiso 1 4 calc R . .
H17 H 0.62617 -0.59227 0.39396 0.0419 Uiso 1 4 calc R . .
H18 H 0.59707 -0.63353 0.32829 0.0422 Uiso 1 4 calc R . .
H19 H 0.64677 -0.52207 0.33296 0.0419 Uiso 1 4 calc R . .
H20 H 0.25901 0.25103 -0.09029 0.0509 Uiso 1 4 calc R . .
H21 H 0.1835 0.19224 -0.09952 0.0511 Uiso 1 4 calc R . .
H22 H 0.18971 0.32962 -0.09184 0.0510 Uiso 1 4 calc R . .
H23 H 0.3951 -0.69949 0.09207 0.0264 Uiso 1 4 calc R . .
H24 H 0.37443 -0.67201 0.1621 0.0266 Uiso 1 4 calc R . .
H25 H 0.36755 -0.57334 0.11066 0.0264 Uiso 1 4 calc R . .
H26 H 0.23732 -0.34206 -0.09358 0.0296 Uiso 1 4 calc R . .
H27 H 0.28173 -0.22547 -0.10207 0.0296 Uiso 1 4 calc R . .
H28 H 0.2892 -0.29953 -0.04005 0.0296 Uiso 1 4 calc R . .
H29 H 0.49761 -0.74909 0.19079 0.0272 Uiso 1 4 calc R . .
H30 H 0.51513 -0.76371 0.11902 0.0270 Uiso 1 4 calc R . .
H31 H 0.56597 -0.68866 0.16217 0.0271 Uiso 1 4 calc R . .
H32 H 0.17129 -0.11623 -0.12583 0.0296 Uiso 1 4 calc R . .
H33 H 0.12806 -0.23431 -0.11859 0.0297 Uiso 1 4 calc R . .
H34 H 0.10508 -0.12204 -0.08034 0.0298 Uiso 1 4 calc R . .
H35 H 0.10883 -0.24303 0.01492 0.0269 Uiso 1 4 calc R . .
H36 H 0.13998 -0.35517 -0.01871 0.0271 Uiso 1 4 calc R . .
H37 H 0.18057 -0.29994 0.03886 0.0271 Uiso 1 4 calc R . .
H38 H 0.55584 -0.5258 0.08747 0.0283 Uiso 1 4 calc R . .
H39 H 0.50321 -0.59699 0.04411 0.0280 Uiso 1 4 calc R . .
H40 H 0.48112 -0.47192 0.06923 0.0281 Uiso 1 4 calc R . .
H41 H 0.292 0.33801 0.01228 0.0342 Uiso 1 4 calc R . .
H42 H 0.22283 0.4169 0.01032 0.0343 Uiso 1 4 calc R . .
H43 H 0.23844 0.33748 0.06922 0.0343 Uiso 1 4 calc R . .
H44 H 0.58292 -0.40712 0.44216 0.0378 Uiso 1 4 calc R . .
H45 H 0.60089 -0.33535 0.38104 0.0377 Uiso 1 4 calc R . .
H46 H 0.5232 -0.33127 0.40941 0.0379 Uiso 1 4 calc R . .
H47 H 0.10242 0.32422 -0.00224 0.0486 Uiso 1 4 calc R . .
H48 H 0.0952 0.18653 -0.00712 0.0486 Uiso 1 4 calc R . .
H49 H 0.11768 0.24502 0.05681 0.0489 Uiso 1 4 calc R . .
H50 H 0.4442 -0.50883 0.4036 0.0340 Uiso 1 4 calc R . .
H51 H 0.47233 -0.62446 0.37131 0.0342 Uiso 1 4 calc R . .
H52 H 0.50392 -0.58469 0.43636 0.0343 Uiso 1 4 calc R . .
H53 H 0.26072 -0.22371 0.23482 0.0208 Uiso 1 4 calc R . .
H54 H 0.2203 -0.24484 0.17711 0.0209 Uiso 1 4 calc R . .
H55 H 0.49627 -0.13438 0.10177 0.0186 Uiso 1 4 calc R . .
H56 H 0.47893 -0.23292 0.06059 0.0189 Uiso 1 4 calc R . .



#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SIR2011 (Burla, et al., 2012)'
_computing_structure_refinement  'CRYSTALS (Carruthers, et al., 1999)'
_computing_publication_material  'CrystalStructure 4.2.2 (Rigaku, 2016)'
_computing_molecular_graphics    'CrystalStructure 4.2.2'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_2
Sb1 F1 1.867(2) yes .
Sb1 F2 1.870(2) yes .
Sb1 F3 1.885(2) yes .
Sb1 F4 1.8933(18) yes .
Sb1 F5 1.885(2) yes .
Sb1 F6 1.872(2) yes .
Rh1 O1 2.0402(19) yes .
Rh1 O2 2.0075(18) yes .
Rh1 N1 1.989(2) yes .
Rh1 N2 1.973(2) yes .
Rh1 N3 2.092(2) yes .
Rh1 N4 2.091(2) yes .
O1 C6 1.295(3) yes .
O2 C15 1.325(3) yes .
O3 N5 1.230(3) yes .
O4 N5 1.227(3) yes .
N1 C1 1.385(4) yes .
N1 C7 1.335(4) yes .
N2 C9 1.308(3) yes .
N2 C10 1.418(3) yes .
N3 C32 1.458(4) yes .
N4 C38 1.458(4) yes .
N5 C8 1.474(4) yes .
C1 C2 1.404(4) yes .
C1 C6 1.446(4) yes .
C2 C3 1.380(4) yes .
C3 C4 1.435(4) yes .
C3 C16 1.531(4) yes .
C4 C5 1.370(4) yes .
C5 C6 1.449(4) yes .
C5 C20 1.524(4) yes .
C7 C8 1.386(4) yes .
C8 C9 1.431(4) yes .
C10 C11 1.392(4) yes .
C10 C15 1.416(4) yes .
C11 C12 1.375(4) yes .
C12 C13 1.413(4) yes .
C12 C24 1.530(4) yes .
C13 C14 1.382(4) yes .
C14 C15 1.426(4) yes .
C14 C28 1.528(4) yes .
C16 C17 1.535(5) yes .
C16 C18 1.529(5) yes .
C16 C19 1.543(5) yes .
C20 C21 1.545(4) yes .
C20 C22 1.536(4) yes .
C20 C23 1.532(4) yes .
C24 C25 1.538(5) yes .
C24 C26 1.528(5) yes .
C24 C27 1.531(5) yes .
C28 C29 1.543(4) yes .
C28 C30 1.546(4) yes .
C28 C31 1.531(4) yes .
C32 C33 1.397(4) yes .
C32 C37 1.386(4) yes .
C33 C34 1.385(5) yes .
C34 C35 1.383(5) yes .
C35 C36 1.388(5) yes .
C36 C37 1.389(5) yes .
C38 C39 1.382(4) yes .
C38 C43 1.387(4) yes .
C39 C40 1.386(5) yes .
C40 C41 1.387(5) yes .
C41 C42 1.382(5) yes .
C42 C43 1.394(4) yes .
N3 H53 0.970 no .
N3 H54 0.970 no .
N4 H55 0.970 no .
N4 H56 0.970 no .
C2 H4 0.930 no .
C4 H1 0.930 no .
C7 H3 0.930 no .
C9 H2 0.930 no .
C11 H7 0.930 no .
C13 H6 0.930 no .
C17 H47 0.960 no .
C17 H48 0.960 no .
C17 H49 0.960 no .
C18 H41 0.960 no .
C18 H42 0.960 no .
C18 H43 0.960 no .
C19 H20 0.960 no .
C19 H21 0.960 no .
C19 H22 0.960 no .
C21 H35 0.960 no .
C21 H36 0.960 no .
C21 H37 0.960 no .
C22 H32 0.960 no .
C22 H33 0.960 no .
C22 H34 0.960 no .
C23 H26 0.960 no .
C23 H27 0.960 no .
C23 H28 0.960 no .
C25 H50 0.960 no .
C25 H51 0.960 no .
C25 H52 0.960 no .
C26 H44 0.960 no .
C26 H45 0.960 no .
C26 H46 0.960 no .
C27 H17 0.960 no .
C27 H18 0.960 no .
C27 H19 0.960 no .
C29 H23 0.960 no .
C29 H24 0.960 no .
C29 H25 0.960 no .
C30 H38 0.960 no .
C30 H39 0.960 no .
C30 H40 0.960 no .
C31 H29 0.960 no .
C31 H30 0.960 no .
C31 H31 0.960 no .
C33 H15 0.930 no .
C34 H12 0.930 no .
C35 H16 0.930 no .
C36 H11 0.930 no .
C37 H8 0.930 no .
C39 H10 0.930 no .
C40 H13 0.930 no .
C41 H9 0.930 no .
C42 H14 0.930 no .
C43 H5 0.930 no .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
F1 Sb1 F2 89.65(10) yes . .
F1 Sb1 F3 90.59(10) yes . .
F1 Sb1 F4 90.10(9) yes . .
F1 Sb1 F5 90.45(10) yes . .
F1 Sb1 F6 179.51(10) yes . .
F2 Sb1 F3 90.54(10) yes . .
F2 Sb1 F4 179.11(9) yes . .
F2 Sb1 F5 92.24(9) yes . .
F2 Sb1 F6 89.86(9) yes . .
F3 Sb1 F4 88.61(9) yes . .
F3 Sb1 F5 177.04(9) yes . .
F3 Sb1 F6 89.34(10) yes . .
F4 Sb1 F5 88.62(8) yes . .
F4 Sb1 F6 90.39(9) yes . .
F5 Sb1 F6 89.65(9) yes . .
O1 Rh1 O2 98.34(8) yes . .
O1 Rh1 N1 81.38(8) yes . .
O1 Rh1 N2 176.75(8) yes . .
O1 Rh1 N3 87.21(9) yes . .
O1 Rh1 N4 93.78(9) yes . .
O2 Rh1 N1 175.45(9) yes . .
O2 Rh1 N2 83.00(8) yes . .
O2 Rh1 N3 95.08(9) yes . .
O2 Rh1 N4 82.27(9) yes . .
N1 Rh1 N2 97.51(9) yes . .
N1 Rh1 N3 89.44(9) yes . .
N1 Rh1 N4 93.21(9) yes . .
N2 Rh1 N3 89.72(9) yes . .
N2 Rh1 N4 89.33(9) yes . .
N3 Rh1 N4 177.27(10) yes . .
Rh1 O1 C6 112.03(17) yes . .
Rh1 O2 C15 111.30(17) yes . .
Rh1 N1 C1 113.60(17) yes . .
Rh1 N1 C7 121.83(18) yes . .
C1 N1 C7 124.5(2) yes . .
Rh1 N2 C9 122.47(18) yes . .
Rh1 N2 C10 112.62(17) yes . .
C9 N2 C10 124.9(2) yes . .
Rh1 N3 C32 117.97(18) yes . .
Rh1 N4 C38 118.58(17) yes . .
O3 N5 O4 123.4(2) yes . .
O3 N5 C8 118.3(2) yes . .
O4 N5 C8 118.3(2) yes . .
N1 C1 C2 126.0(2) yes . .
N1 C1 C6 112.8(2) yes . .
C2 C1 C6 121.2(2) yes . .
C1 C2 C3 119.3(3) yes . .
C2 C3 C4 118.9(3) yes . .
C2 C3 C16 122.2(3) yes . .
C4 C3 C16 118.7(2) yes . .
C3 C4 C5 124.8(3) yes . .
C4 C5 C6 116.1(3) yes . .
C4 C5 C20 123.2(3) yes . .
C6 C5 C20 120.7(2) yes . .
O1 C6 C1 119.4(2) yes . .
O1 C6 C5 121.3(2) yes . .
C1 C6 C5 119.3(2) yes . .
N1 C7 C8 123.5(3) yes . .
N5 C8 C7 115.2(2) yes . .
N5 C8 C9 113.9(2) yes . .
C7 C8 C9 130.9(3) yes . .
N2 C9 C8 123.6(3) yes . .
N2 C10 C11 125.0(2) yes . .
N2 C10 C15 113.0(2) yes . .
C11 C10 C15 121.7(2) yes . .
C10 C11 C12 120.0(3) yes . .
C11 C12 C13 117.7(3) yes . .
C11 C12 C24 122.9(3) yes . .
C13 C12 C24 119.3(2) yes . .
C12 C13 C14 124.7(3) yes . .
C13 C14 C15 116.4(3) yes . .
C13 C14 C28 123.0(3) yes . .
C15 C14 C28 120.7(3) yes . .
O2 C15 C10 120.0(2) yes . .
O2 C15 C14 121.2(3) yes . .
C10 C15 C14 118.8(3) yes . .
C3 C16 C17 107.4(3) yes . .
C3 C16 C18 112.7(3) yes . .
C3 C16 C19 109.6(3) yes . .
C17 C16 C18 109.0(3) yes . .
C17 C16 C19 110.2(3) yes . .
C18 C16 C19 108.0(3) yes . .
C5 C20 C21 109.2(2) yes . .
C5 C20 C22 111.5(2) yes . .
C5 C20 C23 111.3(2) yes . .
C21 C20 C22 108.2(2) yes . .
C21 C20 C23 109.5(2) yes . .
C22 C20 C23 107.1(3) yes . .
C12 C24 C25 108.2(3) yes . .
C12 C24 C26 111.4(2) yes . .
C12 C24 C27 111.4(3) yes . .
C25 C24 C26 108.7(3) yes . .
C25 C24 C27 108.0(3) yes . .
C26 C24 C27 109.1(3) yes . .
C14 C28 C29 110.4(2) yes . .
C14 C28 C30 109.1(2) yes . .
C14 C28 C31 112.1(3) yes . .
C29 C28 C30 109.9(3) yes . .
C29 C28 C31 107.9(2) yes . .
C30 C28 C31 107.5(2) yes . .
N3 C32 C33 119.6(3) yes . .
N3 C32 C37 120.0(3) yes . .
C33 C32 C37 120.4(3) yes . .
C32 C33 C34 119.0(3) yes . .
C33 C34 C35 121.2(3) yes . .
C34 C35 C36 119.1(3) yes . .
C35 C36 C37 120.7(3) yes . .
C32 C37 C36 119.4(3) yes . .
N4 C38 C39 119.1(3) yes . .
N4 C38 C43 119.5(3) yes . .
C39 C38 C43 121.4(3) yes . .
C38 C39 C40 118.9(3) yes . .
C39 C40 C41 120.6(3) yes . .
C40 C41 C42 120.0(3) yes . .
C41 C42 C43 120.1(3) yes . .
C38 C43 C42 119.0(3) yes . .
Rh1 N3 H53 125.248 no . .
Rh1 N3 H54 125.455 no . .
C32 N3 H53 90.270 no . .
C32 N3 H54 90.711 no . .
H53 N3 H54 97.441 no . .
Rh1 N4 H55 125.783 no . .
Rh1 N4 H56 125.524 no . .
C38 N4 H55 90.059 no . .
C38 N4 H56 89.642 no . .
H55 N4 H56 97.045 no . .
C1 C2 H4 120.841 no . .
C3 C2 H4 119.834 no . .
C3 C4 H1 117.971 no . .
C5 C4 H1 117.185 no . .
N1 C7 H3 118.229 no . .
C8 C7 H3 118.291 no . .
N2 C9 H2 118.216 no . .
C8 C9 H2 118.185 no . .
C10 C11 H7 120.027 no . .
C12 C11 H7 120.000 no . .
C12 C13 H6 117.599 no . .
C14 C13 H6 117.685 no . .
C16 C17 H47 109.405 no . .
C16 C17 H48 109.857 no . .
C16 C17 H49 109.236 no . .
H47 C17 H48 109.447 no . .
H47 C17 H49 109.440 no . .
H48 C17 H49 109.442 no . .
C16 C18 H41 109.026 no . .
C16 C18 H42 109.233 no . .
C16 C18 H43 110.236 no . .
H41 C18 H42 109.443 no . .
H41 C18 H43 109.443 no . .
H42 C18 H43 109.443 no . .
C16 C19 H20 109.770 no . .
C16 C19 H21 109.382 no . .
C16 C19 H22 109.347 no . .
H20 C19 H21 109.438 no . .
H20 C19 H22 109.441 no . .
H21 C19 H22 109.448 no . .
C20 C21 H35 109.587 no . .
C20 C21 H36 109.342 no . .
C20 C21 H37 109.571 no . .
H35 C21 H36 109.440 no . .
H35 C21 H37 109.446 no . .
H36 C21 H37 109.441 no . .
C20 C22 H32 109.251 no . .
C20 C22 H33 109.468 no . .
C20 C22 H34 109.771 no . .
H32 C22 H33 109.441 no . .
H32 C22 H34 109.447 no . .
H33 C22 H34 109.448 no . .
C20 C23 H26 109.498 no . .
C20 C23 H27 109.212 no . .
C20 C23 H28 109.791 no . .
H26 C23 H27 109.438 no . .
H26 C23 H28 109.444 no . .
H27 C23 H28 109.443 no . .
C24 C25 H50 109.727 no . .
C24 C25 H51 108.982 no . .
C24 C25 H52 109.786 no . .
H50 C25 H51 109.439 no . .
H50 C25 H52 109.450 no . .
H51 C25 H52 109.442 no . .
C24 C26 H44 109.620 no . .
C24 C26 H45 109.157 no . .
C24 C26 H46 109.724 no . .
H44 C26 H45 109.441 no . .
H44 C26 H46 109.439 no . .
H45 C26 H46 109.446 no . .
C24 C27 H17 109.633 no . .
C24 C27 H18 109.912 no . .
C24 C27 H19 108.953 no . .
H17 C27 H18 109.441 no . .
H17 C27 H19 109.444 no . .
H18 C27 H19 109.443 no . .
C28 C29 H23 110.179 no . .
C28 C29 H24 108.952 no . .
C28 C29 H25 109.359 no . .
H23 C29 H24 109.444 no . .
H23 C29 H25 109.452 no . .
H24 C29 H25 109.438 no . .
C28 C30 H38 108.859 no . .
C28 C30 H39 110.220 no . .
C28 C30 H40 109.423 no . .
H38 C30 H39 109.442 no . .
H38 C30 H40 109.435 no . .
H39 C30 H40 109.445 no . .
C28 C31 H29 110.150 no . .
C28 C31 H30 108.673 no . .
C28 C31 H31 109.677 no . .
H29 C31 H30 109.446 no . .
H29 C31 H31 109.435 no . .
H30 C31 H31 109.444 no . .
C32 C33 H15 120.446 no . .
C34 C33 H15 120.490 no . .
C33 C34 H12 119.797 no . .
C35 C34 H12 118.971 no . .
C34 C35 H16 120.786 no . .
C36 C35 H16 120.097 no . .
C35 C36 H11 119.276 no . .
C37 C36 H11 119.977 no . .
C32 C37 H8 120.251 no . .
C36 C37 H8 120.320 no . .
C38 C39 H10 120.585 no . .
C40 C39 H10 120.556 no . .
C39 C40 H13 119.838 no . .
C41 C40 H13 119.579 no . .
C40 C41 H9 120.383 no . .
C42 C41 H9 119.629 no . .
C41 C42 H14 119.886 no . .
C43 C42 H14 119.991 no . .
C38 C43 H5 120.718 no . .
C42 C43 H5 120.293 no . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
O1 Rh1 O2 C15 -176.76(12) no . . . .
O2 Rh1 O1 C6 -171.44(12) no . . . .
O1 Rh1 N1 C1 -7.45(13) no . . . .
O1 Rh1 N1 C7 175.43(16) no . . . .
N1 Rh1 O1 C6 3.97(12) no . . . .
O1 Rh1 N3 C32 98.60(16) no . . . .
N3 Rh1 O1 C6 93.83(13) no . . . .
O1 Rh1 N4 C38 39.80(16) no . . . .
N4 Rh1 O1 C6 -88.71(13) no . . . .
O2 Rh1 N2 C9 178.96(17) no . . . .
O2 Rh1 N2 C10 -1.98(13) no . . . .
N2 Rh1 O2 C15 0.25(12) no . . . .
O2 Rh1 N3 C32 0.46(17) no . . . .
N3 Rh1 O2 C15 -88.84(13) no . . . .
O2 Rh1 N4 C38 137.72(16) no . . . .
N4 Rh1 O2 C15 90.52(13) no . . . .
N1 Rh1 N2 C9 3.51(17) no . . . .
N1 Rh1 N2 C10 -177.42(13) no . . . .
N2 Rh1 N1 C1 175.64(13) no . . . .
N2 Rh1 N1 C7 -1.48(17) no . . . .
N1 Rh1 N3 C32 180.00(16) no . . . .
N3 Rh1 N1 C1 -94.72(14) no . . . .
N3 Rh1 N1 C7 88.16(16) no . . . .
N1 Rh1 N4 C38 -41.77(16) no . . . .
N4 Rh1 N1 C1 85.89(14) no . . . .
N4 Rh1 N1 C7 -91.23(16) no . . . .
N2 Rh1 N3 C32 -82.49(16) no . . . .
N3 Rh1 N2 C9 -85.89(17) no . . . .
N3 Rh1 N2 C10 93.17(14) no . . . .
N2 Rh1 N4 C38 -139.25(16) no . . . .
N4 Rh1 N2 C9 96.66(17) no . . . .
N4 Rh1 N2 C10 -84.27(14) no . . . .
Rh1 O1 C6 C1 0.1(3) no . . . .
Rh1 O1 C6 C5 -178.55(15) no . . . .
Rh1 O2 C15 C10 1.6(3) no . . . .
Rh1 O2 C15 C14 -178.75(16) no . . . .
Rh1 N1 C1 C2 -171.79(18) no . . . .
Rh1 N1 C1 C6 9.4(3) no . . . .
Rh1 N1 C7 C8 -2.2(3) no . . . .
C1 N1 C7 C8 -179.0(2) no . . . .
C7 N1 C1 C2 5.2(4) no . . . .
C7 N1 C1 C6 -173.6(2) no . . . .
Rh1 N2 C9 C8 -2.0(3) no . . . .
Rh1 N2 C10 C11 -170.76(17) no . . . .
Rh1 N2 C10 C15 3.3(2) no . . . .
C9 N2 C10 C11 8.3(4) no . . . .
C9 N2 C10 C15 -177.7(2) no . . . .
C10 N2 C9 C8 179.0(2) no . . . .
Rh1 N3 C32 C33 80.9(3) no . . . .
Rh1 N3 C32 C37 -98.1(2) no . . . .
Rh1 N4 C38 C39 91.4(2) no . . . .
Rh1 N4 C38 C43 -87.5(2) no . . . .
O3 N5 C8 C7 -9.1(4) no . . . .
O3 N5 C8 C9 171.0(2) no . . . .
O4 N5 C8 C7 171.0(2) no . . . .
O4 N5 C8 C9 -8.9(3) no . . . .
N1 C1 C2 C3 -176.0(2) no . . . .
N1 C1 C6 O1 -6.4(3) no . . . .
N1 C1 C6 C5 172.3(2) no . . . .
C2 C1 C6 O1 174.8(2) no . . . .
C2 C1 C6 C5 -6.5(4) no . . . .
C6 C1 C2 C3 2.7(4) no . . . .
C1 C2 C3 C4 2.5(4) no . . . .
C1 C2 C3 C16 177.6(2) no . . . .
C2 C3 C4 C5 -4.3(4) no . . . .
C2 C3 C16 C17 -103.7(3) no . . . .
C2 C3 C16 C18 16.3(4) no . . . .
C2 C3 C16 C19 136.6(3) no . . . .
C4 C3 C16 C17 71.4(3) no . . . .
C4 C3 C16 C18 -168.6(2) no . . . .
C4 C3 C16 C19 -48.3(3) no . . . .
C16 C3 C4 C5 -179.5(2) no . . . .
C3 C4 C5 C6 0.5(4) no . . . .
C3 C4 C5 C20 178.6(2) no . . . .
C4 C5 C6 O1 -176.6(2) no . . . .
C4 C5 C6 C1 4.7(4) no . . . .
C4 C5 C20 C21 -117.4(3) no . . . .
C4 C5 C20 C22 2.1(4) no . . . .
C4 C5 C20 C23 121.7(3) no . . . .
C6 C5 C20 C21 60.6(3) no . . . .
C6 C5 C20 C22 -179.9(2) no . . . .
C6 C5 C20 C23 -60.3(3) no . . . .
C20 C5 C6 O1 5.3(4) no . . . .
C20 C5 C6 C1 -173.4(2) no . . . .
N1 C7 C8 N5 -174.6(2) no . . . .
N1 C7 C8 C9 5.3(5) no . . . .
N5 C8 C9 N2 177.0(2) no . . . .
C7 C8 C9 N2 -2.9(5) no . . . .
N2 C10 C11 C12 175.2(2) no . . . .
N2 C10 C15 O2 -3.3(3) no . . . .
N2 C10 C15 C14 177.05(19) no . . . .
C11 C10 C15 O2 170.9(2) no . . . .
C11 C10 C15 C14 -8.7(4) no . . . .
C15 C10 C11 C12 1.7(4) no . . . .
C10 C11 C12 C13 4.0(4) no . . . .
C10 C11 C12 C24 -171.8(2) no . . . .
C11 C12 C13 C14 -2.7(4) no . . . .
C11 C12 C24 C25 100.4(3) no . . . .
C11 C12 C24 C26 -19.0(4) no . . . .
C11 C12 C24 C27 -141.0(2) no . . . .
C13 C12 C24 C25 -75.3(3) no . . . .
C13 C12 C24 C26 165.2(2) no . . . .
C13 C12 C24 C27 43.3(3) no . . . .
C24 C12 C13 C14 173.2(2) no . . . .
C12 C13 C14 C15 -4.1(4) no . . . .
C12 C13 C14 C28 175.2(2) no . . . .
C13 C14 C15 O2 -170.1(2) no . . . .
C13 C14 C15 C10 9.5(4) no . . . .
C13 C14 C28 C29 116.4(3) no . . . .
C13 C14 C28 C30 -122.8(3) no . . . .
C13 C14 C28 C31 -3.9(4) no . . . .
C15 C14 C28 C29 -64.3(3) no . . . .
C15 C14 C28 C30 56.5(3) no . . . .
C15 C14 C28 C31 175.5(2) no . . . .
C28 C14 C15 O2 10.5(4) no . . . .
C28 C14 C15 C10 -169.8(2) no . . . .
N3 C32 C33 C34 -176.9(2) no . . . .
N3 C32 C37 C36 -179.9(2) no . . . .
C33 C32 C37 C36 1.1(4) no . . . .
C37 C32 C33 C34 2.1(4) no . . . .
C32 C33 C34 C35 -3.3(5) no . . . .
C33 C34 C35 C36 1.2(5) no . . . .
C34 C35 C36 C37 2.1(5) no . . . .
C35 C36 C37 C32 -3.2(5) no . . . .
N4 C38 C39 C40 -177.2(2) no . . . .
N4 C38 C43 C42 178.4(2) no . . . .
C39 C38 C43 C42 -0.5(4) no . . . .
C43 C38 C39 C40 1.7(4) no . . . .
C38 C39 C40 C41 -1.3(5) no . . . .
C39 C40 C41 C42 -0.4(5) no . . . .
C40 C41 C42 C43 1.6(5) no . . . .
C41 C42 C43 C38 -1.2(5) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
Rh1 C8 3.194(3) no . .
O1 C4 3.589(4) no . .
O1 C20 2.909(3) no . .
O1 C21 3.061(4) no . .
O1 C23 3.005(4) no . .
O1 C38 3.213(3) no . .
O1 C43 3.223(4) no . .
O2 C28 2.906(3) no . .
O2 C29 3.010(4) no . .
O2 C30 3.027(4) no . .
O2 C32 3.038(3) no . .
O2 C33 3.337(4) no . .
O3 C7 2.660(4) no . .
O3 C9 3.555(4) no . .
O4 C7 3.525(4) no . .
O4 C9 2.652(3) no . .
N1 C9 3.062(4) no . .
N1 C38 3.194(3) no . .
N1 C39 3.270(4) no . .
N2 C7 3.063(3) no . .
N2 C32 3.541(3) no . .
N2 C33 3.478(4) no . .
N3 C1 3.576(4) no . .
N3 C6 3.467(4) no . .
N3 C7 3.557(4) no . .
N3 C9 3.516(4) no . .
N3 C10 3.561(4) no . .
N3 C15 3.594(4) no . .
N4 C1 3.559(4) no . .
N4 C6 3.575(4) no . .
N4 C10 3.429(4) no . .
N4 C15 3.277(4) no . .
C1 C4 2.762(4) no . .
C1 C38 3.281(4) no . .
C1 C39 3.339(4) no . .
C2 C5 2.887(4) no . .
C2 C7 2.968(4) no . .
C2 C17 3.427(5) no . .
C2 C18 2.889(4) no . .
C3 C6 2.831(4) no . .
C4 C17 3.120(5) no . .
C4 C19 2.961(5) no . .
C4 C21 3.566(4) no . .
C4 C22 2.852(5) no . .
C6 C21 3.094(4) no . .
C6 C23 3.129(4) no . .
C6 C38 3.329(4) no . .
C6 C43 3.347(4) no . .
C9 C11 2.970(4) no . .
C10 C13 2.729(4) no . .
C10 C33 3.217(4) no . .
C11 C14 2.841(4) no . .
C11 C25 3.418(5) no . .
C11 C26 2.880(4) no . .
C12 C15 2.824(4) no . .
C13 C25 3.168(5) no . .
C13 C27 2.952(5) no . .
C13 C29 3.587(4) no . .
C13 C31 2.868(4) no . .
C15 C29 3.139(4) no . .
C15 C30 3.048(4) no . .
C15 C32 3.428(4) no . .
C15 C33 3.166(4) no . .
C32 C35 2.780(4) no . .
C33 C36 2.775(5) no . .
C34 C37 2.771(5) no . .
C38 C41 2.759(4) no . .
C39 C42 2.783(4) no . .
C40 C43 2.775(5) no . .
F1 O4 3.131(3) no . 4_455
F1 N5 3.224(3) no . 4_455
F1 C8 3.555(4) no . 4_455
F1 C9 3.562(4) no . 4_455
F1 C31 3.259(4) no . 4_445
F1 C42 3.542(4) no . 3_555
F2 C9 3.537(3) no . 4_455
F2 C11 3.307(4) no . 4_455
F2 C41 3.257(4) no . 3_555
F2 C42 3.598(4) no . 3_555
F3 N2 3.087(3) no . 4_455
F3 N4 2.882(3) no . 4_455
F3 C8 3.508(4) no . 4_455
F3 C9 3.013(3) no . 4_455
F3 C10 3.515(4) no . 4_455
F3 C38 3.590(3) no . 4_455
F3 C39 3.472(4) no . 4_455
F4 N1 3.343(3) no . .
F4 N3 2.894(3) no . .
F4 C1 3.121(3) no . .
F4 C6 3.226(3) no . .
F4 C31 3.421(4) no . 4_445
F5 N3 3.046(3) no . .
F5 C7 3.345(3) no . .
F5 C8 3.485(3) no . .
F6 N1 3.376(3) no . .
F6 C1 3.297(3) no . .
F6 C2 3.001(3) no . .
F6 C7 3.085(3) no . .
F6 C35 3.326(4) no . 1_565
F6 C36 3.507(4) no . 1_565
O3 C29 3.574(4) no . 1_565
O3 C34 3.474(4) no . 1_565
O3 C35 3.413(4) no . 1_565
O4 F1 3.131(3) no . 4_555
O4 C22 3.336(4) no . 3_555
O4 C42 3.387(4) no . 2_655
N1 F4 3.343(3) no . .
N1 F6 3.376(3) no . .
N2 F3 3.087(3) no . 4_555
N3 F4 2.894(3) no . .
N3 F5 3.046(3) no . .
N4 F3 2.882(3) no . 4_555
N5 F1 3.224(3) no . 4_555
C1 F4 3.121(3) no . .
C1 F6 3.297(3) no . .
C2 F6 3.001(3) no . .
C6 F4 3.226(3) no . .
C7 F5 3.345(3) no . .
C7 F6 3.085(3) no . .
C8 F1 3.555(4) no . 4_555
C8 F3 3.508(4) no . 4_555
C8 F5 3.485(3) no . .
C9 F1 3.562(4) no . 4_555
C9 F2 3.537(3) no . 4_555
C9 F3 3.013(3) no . 4_555
C9 C22 3.533(4) no . 3_555
C10 F3 3.515(4) no . 4_555
C11 F2 3.307(4) no . 4_555
C18 C29 3.558(5) no . 1_565
C22 O4 3.336(4) no . 3_554
C22 C9 3.533(4) no . 3_554
C23 C27 3.458(5) no . 2_644
C27 C23 3.458(5) no . 2_645
C29 O3 3.574(4) no . 1_545
C29 C18 3.558(5) no . 1_545
C31 F1 3.259(4) no . 4_545
C31 F4 3.421(4) no . 4_545
C34 O3 3.474(4) no . 1_545
C35 F6 3.326(4) no . 1_545
C35 O3 3.413(4) no . 1_545
C36 F6 3.507(4) no . 1_545
C38 F3 3.590(3) no . 4_555
C39 F3 3.472(4) no . 4_555
C41 F2 3.257(4) no . 3_554
C42 F1 3.542(4) no . 3_554
C42 F2 3.598(4) no . 3_554
C42 O4 3.387(4) no . 2_654
O1 H5 3.0683 no . .
O1 H8 3.4728 no . .
O1 H27 3.4784 no . .
O1 H28 2.3554 no . .
O1 H37 2.4081 no . .
O1 H54 2.8622 no . .
O1 H56 3.4033 no . .
O2 H15 3.4672 no . .
O2 H24 3.4329 no . .
O2 H25 2.3749 no . .
O2 H38 3.5512 no . .
O2 H40 2.3683 no . .
O2 H55 3.3619 no . .
O2 H56 2.7255 no . .
O3 H3 2.2976 no . .
O4 H2 2.2925 no . .
N1 H4 2.7143 no . .
N1 H10 3.1498 no . .
N1 H53 3.2109 no . .
N1 H54 3.2065 no . .
N1 H55 3.3524 no . .
N2 H7 2.6960 no . .
N2 H15 2.9487 no . .
N2 H53 2.9651 no . .
N2 H55 2.9435 no . .
N2 H56 3.5244 no . .
N3 H8 2.6240 no . .
N3 H15 2.6316 no . .
N4 H5 2.6221 no . .
N4 H10 2.6075 no . .
N4 H40 3.4089 no . .
N5 H2 2.5233 no . .
N5 H3 2.5103 no . .
C1 H3 2.5801 no . .
C1 H10 3.5242 no . .
C1 H54 3.5705 no . .
C2 H1 3.2487 no . .
C2 H3 2.6649 no . .
C2 H41 2.9062 no . .
C2 H43 2.7053 no . .
C2 H49 3.2694 no . .
C3 H20 2.7180 no . .
C3 H21 2.6690 no . .
C3 H22 3.3389 no . .
C3 H41 2.7385 no . .
C3 H42 3.3625 no . .
C3 H43 2.7379 no . .
C3 H47 3.3075 no . .
C3 H48 2.6252 no . .
C3 H49 2.6615 no . .
C4 H4 3.2692 no . .
C4 H20 3.1995 no . .
C4 H21 2.6233 no . .
C4 H27 3.5604 no . .
C4 H32 2.7725 no . .
C4 H34 2.7409 no . .
C4 H35 3.5207 no . .
C4 H48 2.7988 no . .
C4 H49 3.4476 no . .
C5 H26 3.3460 no . .
C5 H27 2.7213 no . .
C5 H28 2.6986 no . .
C5 H32 2.7179 no . .
C5 H33 3.3515 no . .
C5 H34 2.7174 no . .
C5 H35 2.7432 no . .
C5 H36 3.3258 no . .
C5 H37 2.6244 no . .
C6 H1 3.2327 no . .
C6 H4 3.3259 no . .
C6 H5 3.4842 no . .
C6 H27 3.4050 no . .
C6 H28 2.8227 no . .
C6 H35 3.4417 no . .
C6 H37 2.7275 no . .
C6 H54 3.3052 no . .
C7 H2 3.3472 no . .
C7 H4 2.7549 no . .
C7 H10 3.2039 no . .
C7 H53 3.5467 no . .
C8 H53 3.5121 no . .
C9 H3 3.3537 no . .
C9 H7 2.7359 no . .
C9 H15 3.5556 no . .
C9 H53 3.3166 no . .
C9 H55 3.4682 no . .
C10 H2 2.5814 no . .
C10 H15 2.7000 no . .
C10 H55 3.4968 no . .
C11 H2 2.6635 no . .
C11 H6 3.2148 no . .
C11 H15 3.0242 no . .
C11 H45 2.9048 no . .
C11 H46 2.6755 no . .
C11 H50 3.2485 no . .
C12 H17 3.3514 no . .
C12 H18 2.6967 no . .
C12 H19 2.7272 no . .
C12 H44 3.3508 no . .
C12 H45 2.7140 no . .
C12 H46 2.7081 no . .
C12 H50 2.6699 no . .
C12 H51 2.6434 no . .
C12 H52 3.3214 no . .
C13 H7 3.2346 no . .
C13 H18 2.6418 no . .
C13 H19 3.1564 no . .
C13 H24 3.4685 no . .
C13 H29 2.7646 no . .
C13 H31 2.7938 no . .
C13 H38 3.5562 no . .
C13 H50 3.4878 no . .
C13 H51 2.8704 no . .
C14 H23 3.3513 no . .
C14 H24 2.6760 no . .
C14 H25 2.7200 no . .
C14 H29 2.7384 no . .
C14 H30 3.3507 no . .
C14 H31 2.7263 no . .
C14 H38 2.7045 no . .
C14 H39 3.3386 no . .
C14 H40 2.6496 no . .
C15 H6 3.2248 no . .
C15 H7 3.2874 no . .
C15 H15 3.0469 no . .
C15 H24 3.3668 no . .
C15 H25 2.8702 no . .
C15 H38 3.3210 no . .
C15 H40 2.7060 no . .
C15 H56 3.3147 no . .
C16 H1 2.6593 no . .
C16 H4 2.7038 no . .
C17 H1 3.0122 no . .
C17 H4 3.5794 no . .
C17 H20 3.3527 no . .
C17 H21 2.7102 no . .
C17 H22 2.6948 no . .
C17 H41 3.3236 no . .
C17 H42 2.6669 no . .
C17 H43 2.6815 no . .
C18 H4 2.5286 no . .
C18 H20 2.6631 no . .
C18 H21 3.3187 no . .
C18 H22 2.6572 no . .
C18 H47 2.6735 no . .
C18 H48 3.3283 no . .
C18 H49 2.6630 no . .
C19 H1 2.7035 no . .
C19 H41 2.6488 no . .
C19 H42 2.6493 no . .
C19 H43 3.3272 no . .
C19 H47 2.6863 no . .
C19 H48 2.7247 no . .
C19 H49 3.3500 no . .
C20 H1 2.6668 no . .
C21 H8 3.3859 no . .
C21 H26 2.6678 no . .
C21 H27 3.3409 no . .
C21 H28 2.7134 no . .
C21 H32 3.3296 no . .
C21 H33 2.6635 no . .
C21 H34 2.6749 no . .
C22 H1 2.4358 no . .
C22 H26 2.6356 no . .
C22 H27 2.6339 no . .
C22 H28 3.3098 no . .
C22 H35 2.6221 no . .
C22 H36 2.7174 no . .
C22 H37 3.3276 no . .
C23 H5 3.2760 no . .
C23 H32 2.6469 no . .
C23 H33 2.6253 no . .
C23 H34 3.3087 no . .
C23 H35 3.3354 no . .
C23 H36 2.6171 no . .
C23 H37 2.7687 no . .
C24 H6 2.6454 no . .
C24 H7 2.7183 no . .
C25 H6 3.1304 no . .
C25 H7 3.5918 no . .
C25 H17 2.6464 no . .
C25 H18 2.6738 no . .
C25 H19 3.3154 no . .
C25 H44 2.6681 no . .
C25 H45 3.3232 no . .
C25 H46 2.6695 no . .
C26 H7 2.5252 no . .
C26 H17 2.6657 no . .
C26 H18 3.3260 no . .
C26 H19 2.6638 no . .
C26 H50 2.6719 no . .
C26 H51 3.3202 no . .
C26 H52 2.6734 no . .
C27 H6 2.6256 no . .
C27 H44 2.6509 no . .
C27 H45 2.6812 no . .
C27 H46 3.3248 no . .
C27 H50 3.3195 no . .
C27 H51 2.6640 no . .
C27 H52 2.6459 no . .
C28 H6 2.6865 no . .
C29 H29 2.6727 no . .
C29 H30 2.6366 no . .
C29 H31 3.3243 no . .
C29 H38 3.3512 no . .
C29 H39 2.6807 no . .
C29 H40 2.7483 no . .
C30 H23 2.7342 no . .
C30 H24 3.3536 no . .
C30 H25 2.6900 no . .
C30 H29 3.3256 no . .
C30 H30 2.6364 no . .
C30 H31 2.6533 no . .
C30 H56 3.5739 no . .
C31 H6 2.4696 no . .
C31 H23 2.6284 no . .
C31 H24 2.6948 no . .
C31 H25 3.3182 no . .
C31 H38 2.6286 no . .
C31 H39 2.6817 no . .
C31 H40 3.3172 no . .
C32 H11 3.2366 no . .
C32 H12 3.2390 no . .
C33 H8 3.2552 no . .
C33 H16 3.2513 no . .
C33 H53 2.3547 no . .
C33 H54 3.0125 no . .
C34 H11 3.2255 no . .
C34 H24 3.3403 no . .
C35 H8 3.2524 no . .
C35 H15 3.2492 no . .
C35 H24 3.1305 no . .
C36 H12 3.2245 no . .
C36 H24 3.4904 no . .
C36 H25 3.5418 no . .
C37 H15 3.2549 no . .
C37 H16 3.2508 no . .
C37 H25 3.5100 no . .
C37 H37 3.4025 no . .
C37 H53 2.9249 no . .
C37 H54 2.2621 no . .
C38 H13 3.2246 no . .
C38 H14 3.2371 no . .
C39 H5 3.2536 no . .
C39 H9 3.2484 no . .
C39 H55 2.2703 no . .
C39 H56 2.9385 no . .
C40 H14 3.2373 no . .
C41 H5 3.2448 no . .
C41 H10 3.2494 no . .
C42 H13 3.2346 no . .
C42 H27 3.2977 no . .
C43 H9 3.2425 no . .
C43 H10 3.2534 no . .
C43 H27 3.3616 no . .
C43 H28 3.2142 no . .
C43 H55 2.9658 no . .
C43 H56 2.2931 no . .
H1 H20 3.0898 no . .
H1 H21 2.1020 no . .
H1 H22 3.5148 no . .
H1 H32 2.2485 no . .
H1 H33 3.3842 no . .
H1 H34 2.1906 no . .
H1 H48 2.4909 no . .
H1 H49 3.5354 no . .
H2 H7 2.1651 no . .
H3 H4 2.1914 no . .
H3 H10 3.4353 no . .
H4 H41 2.5165 no . .
H4 H42 3.4637 no . .
H4 H43 2.1318 no . .
H4 H49 3.3057 no . .
H5 H14 2.3277 no . .
H5 H27 3.0292 no . .
H5 H28 2.6547 no . .
H5 H55 3.2859 no . .
H5 H56 2.2180 no . .
H6 H17 3.4743 no . .
H6 H18 2.0477 no . .
H6 H19 2.9333 no . .
H6 H24 3.5392 no . .
H6 H29 2.1965 no . .
H6 H30 3.4187 no . .
H6 H31 2.3212 no . .
H6 H51 2.6564 no . .
H7 H15 3.3421 no . .
H7 H44 3.4576 no . .
H7 H45 2.5073 no . .
H7 H46 2.1170 no . .
H7 H50 3.3192 no . .
H8 H11 2.3234 no . .
H8 H36 3.5911 no . .
H8 H37 2.5466 no . .
H8 H53 3.2189 no . .
H8 H54 2.1434 no . .
H9 H13 2.3170 no . .
H9 H14 2.3056 no . .
H10 H13 2.3216 no . .
H10 H55 2.1737 no . .
H10 H56 3.2467 no . .
H11 H16 2.3093 no . .
H12 H15 2.3188 no . .
H12 H16 2.3097 no . .
H12 H50 3.1834 no . .
H12 H51 3.2936 no . .
H14 H27 2.8941 no . .
H15 H53 2.3096 no . .
H15 H54 3.3452 no . .
H16 H24 3.2589 no . .
H17 H44 2.4670 no . .
H17 H45 2.9579 no . .
H17 H46 3.5363 no . .
H17 H50 3.5226 no . .
H17 H51 2.9268 no . .
H17 H52 2.4490 no . .
H18 H44 3.5330 no . .
H18 H45 3.5561 no . .
H18 H50 3.5564 no . .
H18 H51 2.4975 no . .
H18 H52 2.9292 no . .
H19 H44 2.9126 no . .
H19 H45 2.4973 no . .
H19 H46 3.5482 no . .
H19 H51 3.5428 no . .
H19 H52 3.5209 no . .
H20 H41 2.4680 no . .
H20 H42 2.9227 no . .
H20 H43 3.5468 no . .
H20 H47 3.5610 no . .
H20 H48 3.5989 no . .
H21 H32 3.5424 no . .
H21 H41 3.5268 no . .
H21 H42 3.5272 no . .
H21 H47 2.9626 no . .
H21 H48 2.5607 no . .
H21 H49 3.5890 no . .
H22 H41 2.9197 no . .
H22 H42 2.4623 no . .
H22 H43 3.5399 no . .
H22 H47 2.5031 no . .
H22 H48 2.9924 no . .
H22 H49 3.5611 no . .
H23 H29 2.8901 no . .
H23 H30 2.4184 no . .
H23 H31 3.5142 no . .
H23 H38 3.5815 no . .
H23 H39 2.5364 no . .
H23 H40 3.0710 no . .
H24 H29 2.5279 no . .
H24 H30 2.9622 no . .
H24 H31 3.5707 no . .
H24 H39 3.5703 no . .
H25 H29 3.5656 no . .
H25 H30 3.4958 no . .
H25 H38 3.5803 no . .
H25 H39 2.9064 no . .
H25 H40 2.5615 no . .
H26 H32 2.9173 no . .
H26 H33 2.4302 no . .
H26 H34 3.5126 no . .
H26 H35 3.5053 no . .
H26 H36 2.4154 no . .
H26 H37 3.0422 no . .
H27 H32 2.4515 no . .
H27 H33 2.8839 no . .
H27 H34 3.5210 no . .
H27 H36 3.5003 no . .
H28 H32 3.5270 no . .
H28 H33 3.5108 no . .
H28 H36 2.8842 no . .
H28 H37 2.6264 no . .
H29 H38 3.5178 no . .
H29 H39 3.5606 no . .
H30 H38 2.8760 no . .
H30 H39 2.4778 no . .
H30 H40 3.5245 no . .
H31 H38 2.4390 no . .
H31 H39 2.9543 no . .
H31 H40 3.5223 no . .
H32 H35 3.5137 no . .
H32 H36 3.5814 no . .
H33 H35 2.8597 no . .
H33 H36 2.5337 no . .
H33 H37 3.5621 no . .
H34 H35 2.4439 no . .
H34 H36 3.0158 no . .
H34 H37 3.5265 no . .
H37 H54 3.0914 no . .
H40 H56 2.7111 no . .
H41 H47 3.5461 no . .
H41 H49 3.5402 no . .
H42 H47 2.4891 no . .
H42 H48 3.5466 no . .
H42 H49 2.9308 no . .
H43 H47 2.9559 no . .
H43 H48 3.5577 no . .
H43 H49 2.4936 no . .
H44 H50 2.9435 no . .
H44 H51 3.5428 no . .
H44 H52 2.4931 no . .
H45 H50 3.5485 no . .
H45 H52 3.5497 no . .
H46 H50 2.4931 no . .
H46 H51 3.5439 no . .
H46 H52 2.9462 no . .
Sb1 H54 3.5246 no . .
F1 H2 3.2855 no . 4_455
F1 H6 3.4703 no . 4_445
F1 H14 2.6998 no . 3_555
F1 H18 3.4448 no . 4_445
F1 H29 2.6304 no . 4_445
F1 H30 3.5040 no . 4_445
F1 H31 3.1785 no . 4_445
F2 H2 2.9542 no . 4_455
F2 H7 2.8416 no . 4_455
F2 H9 2.4664 no . 3_555
F2 H14 3.1625 no . 3_555
F2 H16 3.3086 no . 1_565
F2 H45 3.1255 no . 4_455
F3 H2 3.1798 no . 4_455
F3 H10 2.8453 no . 4_455
F3 H49 3.3205 no . .
F3 H55 2.0016 no . 4_455
F3 H56 3.3106 no . 4_455
F4 H29 3.5215 no . 4_445
F4 H30 3.1924 no . 4_445
F4 H31 3.0084 no . 4_445
F4 H35 3.5954 no . .
F4 H37 3.5010 no . .
F4 H53 2.9819 no . .
F4 H54 2.1800 no . .
F5 H3 3.5442 no . .
F5 H14 3.3502 no . 3_555
F5 H27 3.3861 no . 3_555
F5 H32 3.2349 no . 3_555
F5 H53 2.3425 no . .
F5 H54 2.9929 no . .
F6 H3 2.6317 no . .
F6 H4 2.7584 no . .
F6 H11 3.0046 no . 1_565
F6 H16 2.6378 no . 1_565
F6 H43 3.5708 no . .
F6 H49 3.4144 no . .
O3 H6 3.5271 no . 1_565
O3 H12 3.0954 no . 1_565
O3 H16 2.9723 no . 1_565
O3 H21 3.0400 no . 3_555
O3 H22 3.5578 no . 3_555
O3 H24 2.6923 no . 1_565
O3 H29 2.8128 no . 1_565
O3 H51 3.4315 no . 1_565
O4 H1 3.0585 no . 3_555
O4 H14 3.2127 no . 2_655
O4 H21 2.8357 no . 3_555
O4 H32 2.9190 no . 3_555
O4 H34 2.9181 no . 3_555
N4 H48 3.3008 no . 4_555
N4 H49 3.2094 no . 4_555
N5 H21 3.1323 no . 3_555
N5 H29 3.1857 no . 1_565
N5 H32 3.3755 no . 3_555
C2 H23 3.2532 no . 1_565
C7 H24 3.3680 no . 1_565
C8 H29 3.5733 no . 1_565
C8 H32 3.4485 no . 3_555
C9 H32 3.1493 no . 3_555
C9 H33 3.2690 no . 3_555
C11 H33 3.1440 no . 3_555
C17 H52 3.3956 no . 3_564
C17 H55 3.2882 no . 4_455
C17 H56 2.8584 no . 4_455
C18 H11 3.4700 no . 1_565
C18 H23 3.2233 no . 1_565
C18 H25 3.1144 no . 1_565
C19 H12 3.0909 no . 3_564
C21 H30 3.5942 no . 4_445
C21 H38 3.3425 no . 4_445
C21 H39 3.2123 no . 4_445
C22 H2 3.0739 no . 3_554
C22 H7 3.3877 no . 3_554
C22 H15 3.4177 no . 3_554
C23 H15 3.5310 no . 3_554
C23 H17 2.7495 no . 2_644
C23 H19 3.5492 no . 2_644
C25 H5 3.3992 no . 2_645
C25 H22 3.5127 no . 3_545
C25 H39 3.5939 no . 2_645
C25 H47 3.0142 no . 3_545
C26 H9 3.0681 no . 2_655
C26 H13 3.0773 no . 2_655
C26 H20 3.5984 no . 2_655
C26 H39 3.2729 no . 2_645
C26 H41 3.5779 no . 2_655
C27 H5 3.4915 no . 2_645
C27 H26 3.2365 no . 2_645
C27 H27 3.2482 no . 2_645
C27 H28 3.3131 no . 2_645
C29 H3 3.2179 no . 1_545
C29 H4 3.0616 no . 1_545
C29 H41 3.0692 no . 1_545
C29 H43 3.1549 no . 1_545
C30 H35 3.3664 no . 4_545
C30 H36 3.4382 no . 4_545
C30 H44 3.3959 no . 2_644
C30 H47 3.5139 no . 4_555
C30 H52 3.3668 no . 2_644
C31 H8 3.5051 no . 4_545
C31 H10 3.1929 no . 1_545
C31 H35 3.4575 no . 4_545
C32 H19 3.5374 no . 4_445
C33 H19 3.2182 no . 4_445
C33 H26 3.2172 no . 3_555
C33 H33 3.5480 no . 3_555
C34 H19 2.9358 no . 4_445
C34 H22 3.1771 no . 3_545
C34 H26 3.5105 no . 3_555
C35 H19 2.9498 no . 4_445
C36 H19 3.2548 no . 4_445
C36 H43 2.9782 no . 1_545
C37 H19 3.5686 no . 4_445
C37 H31 3.1439 no . 4_445
C37 H38 3.5038 no . 4_445
C37 H43 3.3899 no . 1_545
C38 H48 3.0201 no . 4_555
C38 H49 3.5897 no . 4_555
C39 H23 3.5475 no . 1_565
C39 H30 3.0671 no . 1_565
C39 H48 3.5713 no . 4_555
C40 H23 3.3158 no . 1_565
C40 H30 3.3022 no . 1_565
C40 H34 3.1767 no . 4_555
C40 H35 3.3091 no . 4_555
C40 H46 3.1721 no . 2_654
C41 H34 3.2250 no . 4_555
C41 H45 3.4025 no . 2_654
C41 H46 3.2222 no . 2_654
C43 H48 3.1274 no . 4_555
C43 H52 3.4421 no . 2_644
H1 O4 3.0585 no . 3_554
H2 F1 3.2855 no . 4_555
H2 F2 2.9542 no . 4_555
H2 F3 3.1798 no . 4_555
H2 C22 3.0739 no . 3_555
H2 H9 3.2232 no . 2_655
H2 H32 2.8934 no . 3_555
H2 H33 2.8299 no . 3_555
H2 H34 2.9739 no . 3_555
H3 F5 3.5442 no . .
H3 F6 2.6317 no . .
H3 C29 3.2179 no . 1_565
H3 H16 3.3384 no . 1_565
H3 H23 3.0179 no . 1_565
H3 H24 2.5596 no . 1_565
H3 H29 3.4234 no . 1_565
H4 F6 2.7584 no . .
H4 C29 3.0616 no . 1_565
H4 H23 2.5263 no . 1_565
H4 H24 2.8888 no . 1_565
H4 H25 3.3176 no . 1_565
H5 C25 3.3992 no . 2_644
H5 C27 3.4915 no . 2_644
H5 H17 2.8036 no . 2_644
H5 H18 3.4300 no . 2_644
H5 H47 3.5951 no . 4_555
H5 H48 3.2686 no . 4_555
H5 H51 3.3406 no . 2_644
H5 H52 2.6829 no . 2_644
H6 F1 3.4703 no . 4_545
H6 O3 3.5271 no . 1_545
H7 F2 2.8416 no . 4_555
H7 C22 3.3877 no . 3_555
H7 H9 2.9168 no . 2_655
H7 H33 2.6691 no . 3_555
H7 H34 3.3288 no . 3_555
H8 C31 3.5051 no . 4_445
H8 H31 2.6008 no . 4_445
H8 H38 2.8109 no . 4_445
H8 H42 3.4419 no . 1_545
H8 H43 3.3340 no . 1_545
H9 F2 2.4664 no . 3_554
H9 C26 3.0681 no . 2_654
H9 H2 3.2232 no . 2_654
H9 H7 2.9168 no . 2_654
H9 H34 3.2476 no . 4_555
H9 H44 3.5061 no . 2_654
H9 H45 2.6600 no . 2_654
H9 H46 2.6546 no . 2_654
H10 F3 2.8453 no . 4_555
H10 C31 3.1929 no . 1_565
H10 H23 3.2147 no . 1_565
H10 H29 3.2607 no . 1_565
H10 H30 2.3492 no . 1_565
H10 H35 3.5676 no . 4_555
H11 F6 3.0046 no . 1_545
H11 C18 3.4700 no . 1_545
H11 H38 3.2075 no . 4_445
H11 H43 2.6061 no . 1_545
H11 H49 3.1366 no . 1_545
H12 O3 3.0954 no . 1_545
H12 C19 3.0909 no . 3_545
H12 H19 3.2648 no . 4_445
H12 H20 3.2076 no . 3_545
H12 H21 3.3121 no . 3_545
H12 H22 2.3430 no . 3_545
H12 H26 3.3430 no . 3_555
H13 C26 3.0773 no . 2_654
H13 H23 2.7516 no . 1_565
H13 H30 2.8254 no . 1_565
H13 H34 3.1640 no . 4_555
H13 H35 2.8069 no . 4_555
H13 H39 2.8055 no . 1_565
H13 H44 2.9562 no . 2_654
H13 H45 3.2636 no . 2_654
H13 H46 2.5411 no . 2_654
H14 F1 2.6998 no . 3_554
H14 F2 3.1625 no . 3_554
H14 F5 3.3502 no . 3_554
H14 O4 3.2127 no . 2_654
H14 H18 3.3510 no . 2_644
H15 C22 3.4177 no . 3_555
H15 C23 3.5310 no . 3_555
H15 H26 2.8207 no . 3_555
H15 H27 3.4943 no . 3_555
H15 H32 3.4040 no . 3_555
H15 H33 2.6631 no . 3_555
H16 F2 3.3086 no . 1_545
H16 F6 2.6378 no . 1_545
H16 O3 2.9723 no . 1_545
H16 H3 3.3384 no . 1_545
H16 H19 3.3197 no . 4_445
H16 H20 3.3370 no . 3_545
H16 H22 3.5130 no . 3_545
H17 C23 2.7495 no . 2_645
H17 H5 2.8036 no . 2_645
H17 H26 2.6609 no . 2_645
H17 H27 2.6834 no . 2_645
H17 H28 2.4383 no . 2_645
H18 F1 3.4448 no . 4_545
H18 H5 3.4300 no . 2_645
H18 H14 3.3510 no . 2_645
H18 H26 3.5121 no . 2_645
H18 H27 3.1343 no . 2_645
H18 H28 3.5882 no . 2_645
H19 C23 3.5492 no . 2_645
H19 C32 3.5374 no . 4_545
H19 C33 3.2182 no . 4_545
H19 C34 2.9358 no . 4_545
H19 C35 2.9498 no . 4_545
H19 C36 3.2548 no . 4_545
H19 C37 3.5686 no . 4_545
H19 H12 3.2648 no . 4_545
H19 H16 3.3197 no . 4_545
H19 H26 3.0747 no . 2_645
H19 H27 3.4405 no . 2_645
H19 H28 3.5735 no . 2_645
H20 C26 3.5984 no . 2_654
H20 H12 3.2076 no . 3_564
H20 H16 3.3370 no . 3_564
H20 H44 3.5006 no . 2_654
H20 H45 2.8431 no . 2_654
H21 O3 3.0400 no . 3_554
H21 O4 2.8357 no . 3_554
H21 N5 3.1323 no . 3_554
H21 H12 3.3121 no . 3_564
H22 O3 3.5578 no . 3_554
H22 C25 3.5127 no . 3_564
H22 C34 3.1771 no . 3_564
H22 H12 2.3430 no . 3_564
H22 H16 3.5130 no . 3_564
H22 H50 3.0929 no . 3_564
H22 H51 3.1594 no . 3_564
H23 C2 3.2532 no . 1_545
H23 C18 3.2233 no . 1_545
H23 C39 3.5475 no . 1_545
H23 C40 3.3158 no . 1_545
H23 H3 3.0179 no . 1_545
H23 H4 2.5263 no . 1_545
H23 H10 3.2147 no . 1_545
H23 H13 2.7516 no . 1_545
H23 H41 2.5953 no . 1_545
H23 H43 2.9859 no . 1_545
H23 H44 3.4292 no . 2_644
H24 O3 2.6923 no . 1_545
H24 C7 3.3680 no . 1_545
H24 H3 2.5596 no . 1_545
H24 H4 2.8888 no . 1_545
H24 H41 3.5344 no . 1_545
H24 H43 3.2112 no . 1_545
H25 C18 3.1144 no . 1_545
H25 H4 3.3176 no . 1_545
H25 H41 2.7111 no . 1_545
H25 H42 3.4368 no . 1_545
H25 H43 2.7513 no . 1_545
H26 C27 3.2365 no . 2_644
H26 C33 3.2172 no . 3_554
H26 C34 3.5105 no . 3_554
H26 H12 3.3430 no . 3_554
H26 H15 2.8207 no . 3_554
H26 H17 2.6609 no . 2_644
H26 H18 3.5121 no . 2_644
H26 H19 3.0747 no . 2_644
H26 H42 3.5188 no . 1_545
H27 F5 3.3861 no . 3_554
H27 C27 3.2482 no . 2_644
H27 H15 3.4943 no . 3_554
H27 H17 2.6834 no . 2_644
H27 H18 3.1343 no . 2_644
H27 H19 3.4405 no . 2_644
H27 H53 3.5532 no . 3_554
H28 C27 3.3131 no . 2_644
H28 H17 2.4383 no . 2_644
H28 H18 3.5882 no . 2_644
H28 H19 3.5735 no . 2_644
H29 F1 2.6304 no . 4_545
H29 F4 3.5215 no . 4_545
H29 O3 2.8128 no . 1_545
H29 N5 3.1857 no . 1_545
H29 C8 3.5733 no . 1_545
H29 H3 3.4234 no . 1_545
H29 H10 3.2607 no . 1_545
H30 F1 3.5040 no . 4_545
H30 F4 3.1924 no . 4_545
H30 C21 3.5942 no . 4_545
H30 C39 3.0671 no . 1_545
H30 C40 3.3022 no . 1_545
H30 H10 2.3492 no . 1_545
H30 H13 2.8254 no . 1_545
H30 H35 2.8172 no . 4_545
H30 H37 3.5920 no . 4_545
H31 F1 3.1785 no . 4_545
H31 F4 3.0084 no . 4_545
H31 C37 3.1439 no . 4_545
H31 H8 2.6008 no . 4_545
H31 H35 3.3187 no . 4_545
H31 H37 3.3803 no . 4_545
H31 H54 2.9868 no . 4_545
H32 F5 3.2349 no . 3_554
H32 O4 2.9190 no . 3_554
H32 N5 3.3755 no . 3_554
H32 C8 3.4485 no . 3_554
H32 C9 3.1493 no . 3_554
H32 H2 2.8934 no . 3_554
H32 H15 3.4040 no . 3_554
H32 H53 3.4409 no . 3_554
H33 C9 3.2690 no . 3_554
H33 C11 3.1440 no . 3_554
H33 C33 3.5480 no . 3_554
H33 H2 2.8299 no . 3_554
H33 H7 2.6691 no . 3_554
H33 H15 2.6631 no . 3_554
H33 H46 3.0800 no . 3_554
H33 H50 3.4179 no . 3_554
H34 O4 2.9181 no . 3_554
H34 C40 3.1767 no . 4_455
H34 C41 3.2250 no . 4_455
H34 H2 2.9739 no . 3_554
H34 H7 3.3288 no . 3_554
H34 H9 3.2476 no . 4_455
H34 H13 3.1640 no . 4_455
H34 H46 3.3699 no . 3_554
H35 F4 3.5954 no . .
H35 C30 3.3664 no . 4_445
H35 C31 3.4575 no . 4_445
H35 C40 3.3091 no . 4_455
H35 H10 3.5676 no . 4_455
H35 H13 2.8069 no . 4_455
H35 H30 2.8172 no . 4_445
H35 H31 3.3187 no . 4_445
H35 H38 3.1922 no . 4_445
H35 H39 2.7437 no . 4_445
H35 H46 3.4727 no . 3_554
H36 C30 3.4382 no . 4_445
H36 H38 3.0583 no . 4_445
H36 H39 2.9250 no . 4_445
H36 H42 3.0678 no . 1_545
H36 H46 3.4105 no . 3_554
H36 H50 2.8639 no . 3_554
H37 F4 3.5010 no . .
H37 H30 3.5920 no . 4_445
H37 H31 3.3803 no . 4_445
H37 H38 3.2165 no . 4_445
H37 H39 3.5035 no . 4_445
H37 H42 3.3546 no . 1_545
H38 C21 3.3425 no . 4_545
H38 C37 3.5038 no . 4_545
H38 H8 2.8109 no . 4_545
H38 H11 3.2075 no . 4_545
H38 H35 3.1922 no . 4_545
H38 H36 3.0583 no . 4_545
H38 H37 3.2165 no . 4_545
H38 H47 3.0960 no . 4_555
H38 H49 3.4416 no . 4_555
H39 C21 3.2123 no . 4_545
H39 C25 3.5939 no . 2_644
H39 C26 3.2729 no . 2_644
H39 H13 2.8055 no . 1_545
H39 H35 2.7437 no . 4_545
H39 H36 2.9250 no . 4_545
H39 H37 3.5035 no . 4_545
H39 H44 2.6947 no . 2_644
H39 H46 3.0141 no . 2_644
H39 H50 3.3612 no . 2_644
H39 H52 3.0791 no . 2_644
H40 H44 3.2524 no . 2_644
H40 H47 3.1932 no . 4_555
H40 H52 2.9070 no . 2_644
H41 C26 3.5779 no . 2_654
H41 C29 3.0692 no . 1_565
H41 H23 2.5953 no . 1_565
H41 H24 3.5344 no . 1_565
H41 H25 2.7111 no . 1_565
H41 H44 2.8725 no . 2_654
H41 H45 3.4272 no . 2_654
H42 H8 3.4419 no . 1_565
H42 H25 3.4368 no . 1_565
H42 H26 3.5188 no . 1_565
H42 H36 3.0678 no . 1_565
H42 H37 3.3546 no . 1_565
H43 F6 3.5708 no . .
H43 C29 3.1549 no . 1_565
H43 C36 2.9782 no . 1_565
H43 C37 3.3899 no . 1_565
H43 H8 3.3340 no . 1_565
H43 H11 2.6061 no . 1_565
H43 H23 2.9859 no . 1_565
H43 H24 3.2112 no . 1_565
H43 H25 2.7513 no . 1_565
H44 C30 3.3959 no . 2_645
H44 H9 3.5061 no . 2_655
H44 H13 2.9562 no . 2_655
H44 H20 3.5006 no . 2_655
H44 H23 3.4292 no . 2_645
H44 H39 2.6947 no . 2_645
H44 H40 3.2524 no . 2_645
H44 H41 2.8725 no . 2_655
H45 F2 3.1255 no . 4_555
H45 C41 3.4025 no . 2_655
H45 H9 2.6600 no . 2_655
H45 H13 3.2636 no . 2_655
H45 H20 2.8431 no . 2_655
H45 H41 3.4272 no . 2_655
H46 C40 3.1721 no . 2_655
H46 C41 3.2222 no . 2_655
H46 H9 2.6546 no . 2_655
H46 H13 2.5411 no . 2_655
H46 H33 3.0800 no . 3_555
H46 H34 3.3699 no . 3_555
H46 H35 3.4727 no . 3_555
H46 H36 3.4105 no . 3_555
H46 H39 3.0141 no . 2_645
H47 C25 3.0142 no . 3_564
H47 C30 3.5139 no . 4_455
H47 H5 3.5951 no . 4_455
H47 H38 3.0960 no . 4_455
H47 H40 3.1932 no . 4_455
H47 H50 2.8847 no . 3_564
H47 H51 3.0799 no . 3_564
H47 H52 2.5849 no . 3_564
H47 H56 2.8518 no . 4_455
H48 N4 3.3008 no . 4_455
H48 C38 3.0201 no . 4_455
H48 C39 3.5713 no . 4_455
H48 C43 3.1274 no . 4_455
H48 H5 3.2686 no . 4_455
H48 H51 3.5807 no . 3_564
H48 H52 3.3983 no . 3_564
H48 H55 3.0147 no . 4_455
H48 H56 2.6511 no . 4_455
H49 F3 3.3205 no . .
H49 F6 3.4144 no . .
H49 N4 3.2094 no . 4_455
H49 C38 3.5897 no . 4_455
H49 H11 3.1366 no . 1_565
H49 H38 3.4416 no . 4_455
H49 H55 2.7546 no . 4_455
H49 H56 2.5878 no . 4_455
H50 H22 3.0929 no . 3_545
H50 H33 3.4179 no . 3_555
H50 H36 2.8639 no . 3_555
H50 H39 3.3612 no . 2_645
H50 H47 2.8847 no . 3_545
H51 O3 3.4315 no . 1_545
H51 H5 3.3406 no . 2_645
H51 H22 3.1594 no . 3_545
H51 H47 3.0799 no . 3_545
H51 H48 3.5807 no . 3_545
H52 C17 3.3956 no . 3_545
H52 C30 3.3668 no . 2_645
H52 C43 3.4421 no . 2_645
H52 H5 2.6829 no . 2_645
H52 H39 3.0791 no . 2_645
H52 H40 2.9070 no . 2_645
H52 H47 2.5849 no . 3_545
H52 H48 3.3983 no . 3_545
H52 H56 3.3649 no . 2_645
H53 F4 2.9819 no . .
H53 F5 2.3425 no . .
H53 H27 3.5532 no . 3_555
H53 H32 3.4409 no . 3_555
H54 Sb1 3.5246 no . .
H54 F4 2.1800 no . .
H54 F5 2.9929 no . .
H54 H31 2.9868 no . 4_445
H55 F3 2.0016 no . 4_555
H55 C17 3.2882 no . 4_555
H55 H48 3.0147 no . 4_555
H55 H49 2.7546 no . 4_555
H56 F3 3.3106 no . 4_555
H56 C17 2.8584 no . 4_555
H56 H47 2.8518 no . 4_555
H56 H48 2.6511 no . 4_555
H56 H49 2.5878 no . 4_555
H56 H52 3.3649 no . 2_644

#==============================================================================
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N3 H54 F4 . . . 2.894(3) 0.970 2.180 129.3 no
N4 H55 F3 . . 4_555 2.882(3) 0.970 2.002 149.9 no

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================
####################################################################### 
# 
# 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_20160104
_database_code_depnum_ccdc_archive 'CCDC 1535694'
_audit_update_record             
;
2017-03-02 deposited with the CCDC.
2017-04-10 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C40 H60 N3 O5 Rh'
_chemical_formula_moiety         'C40 H60 N3 O5 Rh'
_chemical_formula_weight         765.84
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
_space_group_IT_number           14
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,-1/2-Y,-1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   12.6767(6)
_cell_length_b                   17.8148(9)
_cell_length_c                   18.2085(7)
_cell_angle_alpha                90.0000
_cell_angle_beta                 101.8413(13)
_cell_angle_gamma                90.0000
_cell_volume                     4024.6(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    32561
_cell_measurement_theta_min      3.08
_cell_measurement_theta_max      27.47
_cell_measurement_temperature    123
#------------------------------------------------------------------------------
_exptl_crystal_description       chip
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_crystal_density_diffrn    1.264
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1624.00
_exptl_absorpt_coefficient_mu    0.467
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.522
_exptl_absorpt_correction_T_max  0.977

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      123
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            38593
_diffrn_reflns_av_R_equivalents  0.0484
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.076
_diffrn_reflns_theta_full        27.47
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max ?
_diffrn_reflns_Laue_measured_fraction_full ?
_diffrn_reflns_point_group_measured_fraction_max ?
_diffrn_reflns_point_group_measured_fraction_full ?
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       21
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             9170
_reflns_number_gt                7642
_reflns_threshold_expression     F²>2.0σ(F²)

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          ?
_refine_ls_R_factor_gt           0.0465
_refine_ls_wR_factor_ref         0.1206
_refine_ls_wR_factor_gt          ?
_refine_ls_number_restraints     ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         9170
_refine_ls_number_parameters     502
_refine_ls_goodness_of_fit_ref   1.216
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[0.0010Fo² + 1.0000σ(Fo²)]/(4Fo²)'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         1.280
_refine_diff_density_min         -0.874
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Rh Rh -1.1178 0.9187
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.754170(10) 0.055890(10) 0.761720(10) 0.02151(6) Uani 1 4 d . . .
O1 O 0.90992(14) -0.05877(9) 0.64893(12) 0.0340(5) Uani 1 4 d . . .
O2 O 0.58996(14) -0.12963(10) 0.74103(10) 0.0322(5) Uani 1 4 d . . .
O3 O 0.55300(14) 0.11010(11) 0.46801(9) 0.0356(5) Uani 1 4 d . . .
O4 O 0.41825(13) 0.07617(10) 0.51681(10) 0.0314(5) Uani 1 4 d . . .
O5 O 0.69951(13) -0.10671(9) 0.62683(9) 0.0270(4) Uani 1 4 d . . .
N1 N 0.77654(16) 0.06602(10) 0.65101(12) 0.0234(5) Uani 1 4 d . . .
N2 N 0.59432(15) 0.02608(11) 0.71732(10) 0.0216(5) Uani 1 4 d . . .
N3 N 0.51762(16) 0.08616(11) 0.52193(11) 0.0254(5) Uani 1 4 d . . .
C1 C 0.88342(19) 0.07446(14) 0.63676(13) 0.0240(6) Uani 1 4 d . . .
C2 C 0.94837(19) 0.01099(14) 0.63849(13) 0.0255(6) Uani 1 4 d . . .
C3 C 1.05720(19) 0.01929(15) 0.63202(13) 0.0271(6) Uani 1 4 d . . .
C4 C 1.09208(19) 0.09232(15) 0.62247(13) 0.0305(7) Uani 1 4 d . . .
C5 C 1.0275(2) 0.15592(14) 0.61710(13) 0.0293(6) Uani 1 4 d . . .
C6 C 0.92164(19) 0.14556(14) 0.62537(13) 0.0267(6) Uani 1 4 d . . .
C7 C 0.69975(19) 0.07573(13) 0.59167(13) 0.0230(6) Uani 1 4 d . . .
C8 C 0.58855(19) 0.06896(12) 0.59082(13) 0.0223(6) Uani 1 4 d . . .
C9 C 0.54207(19) 0.04066(13) 0.64857(13) 0.0222(6) Uani 1 4 d . . .
C10 C 1.1319(2) -0.04900(15) 0.63644(16) 0.0333(7) Uani 1 4 d . . .
C11 C 0.52529(18) -0.08409(13) 0.77305(13) 0.0239(6) Uani 1 4 d . . .
C12 C 0.45892(19) -0.11674(14) 0.81728(14) 0.0275(6) Uani 1 4 d . . .
C13 C 0.4001(2) -0.06775(14) 0.85329(15) 0.0287(7) Uani 1 4 d . . .
C14 C 0.40038(18) 0.00986(14) 0.84582(13) 0.0255(6) Uani 1 4 d . . .
C15 C 0.46350(18) 0.04004(13) 0.79850(13) 0.0232(6) Uani 1 4 d . . .
C16 C 0.52561(17) -0.00667(13) 0.76342(12) 0.0226(6) Uani 1 4 d . . .
C17 C 1.0887(2) -0.10227(17) 0.57034(16) 0.0434(8) Uani 1 4 d . . .
C18 C 1.2468(2) -0.0265(2) 0.63094(18) 0.0463(9) Uani 1 4 d . . .
C19 C 1.1389(2) -0.09064(17) 0.71157(15) 0.0405(8) Uani 1 4 d . . .
C20 C 1.0720(2) 0.23432(16) 0.60751(15) 0.0392(8) Uani 1 4 d . . .
C21 C 0.9801(3) 0.29138(18) 0.5838(2) 0.0647(11) Uani 1 4 d . . .
C22 C 1.1414(2) 0.25950(17) 0.68273(16) 0.0443(8) Uani 1 4 d . . .
C23 C 1.1406(3) 0.2346(2) 0.54769(18) 0.0636(11) Uani 1 4 d . . .
C24 C 0.4510(2) -0.20234(15) 0.82502(17) 0.0379(8) Uani 1 4 d . . .
C25 C 0.4151(3) -0.23842(17) 0.7472(2) 0.0551(10) Uani 1 4 d . . .
C26 C 0.5599(2) -0.23536(16) 0.86382(17) 0.0420(8) Uani 1 4 d . . .
C27 C 0.3673(3) -0.22418(18) 0.8720(3) 0.0700(13) Uani 1 4 d . . .
C28 C 0.3371(2) 0.06268(15) 0.88767(15) 0.0326(7) Uani 1 4 d . . .
C29 C 0.2577(2) 0.10956(18) 0.83081(17) 0.0462(9) Uani 1 4 d . . .
C30 C 0.4156(3) 0.1160(2) 0.93794(18) 0.0541(10) Uani 1 4 d . . .
C31 C 0.2734(3) 0.0199(2) 0.9364(2) 0.0672(13) Uani 1 4 d . . .
C32 C 0.9536(3) 0.0196(3) 0.88466(19) 0.0649(12) Uani 1 4 d . . .
C33 C 0.9244(2) 0.05918(19) 0.80993(17) 0.0440(9) Uani 1 4 d . . .
C34 C 0.8852(2) 0.13122(19) 0.80275(16) 0.0442(9) Uani 1 4 d . . .
C35 C 0.8608(3) 0.1801(2) 0.8670(2) 0.0714(13) Uani 1 4 d . . .
C36 C 0.7902(2) 0.14348(18) 0.91106(17) 0.0445(8) Uani 1 4 d . . .
C37 C 0.7203(2) 0.08131(16) 0.86964(14) 0.0323(7) Uani 1 4 d . . .
C38 C 0.7523(2) 0.00702(15) 0.86818(13) 0.0289(6) Uani 1 4 d . . .
C39 C 0.8613(2) -0.02383(19) 0.90403(17) 0.0437(8) Uani 1 4 d . . .
C40 C 0.7143(2) -0.18575(15) 0.61926(16) 0.0396(8) Uani 1 4 d . . .
H1 H 1.16386 0.09919 0.61964 0.0360 Uiso 1 4 calc R . .
H2 H 0.87563 0.1865 0.62341 0.0313 Uiso 1 4 calc R . .
H3 H 0.72054 0.08729 0.54689 0.0276 Uiso 1 4 calc R . .
H4 H 0.46825 0.03161 0.6378 0.0261 Uiso 1 4 calc R . .
H5 H 0.3567 -0.08892 0.88324 0.0346 Uiso 1 4 calc R . .
H6 H 0.46442 0.09159 0.79062 0.0265 Uiso 1 4 calc R . .
H7 H 1.13331 -0.14622 0.57439 0.0506 Uiso 1 4 calc R . .
H8 H 1.01641 -0.11658 0.57267 0.0506 Uiso 1 4 calc R . .
H9 H 1.08852 -0.07775 0.52337 0.0507 Uiso 1 4 calc R . .
H10 H 1.27529 0.00598 0.67238 0.0553 Uiso 1 4 calc R . .
H11 H 1.29108 -0.0705 0.63345 0.0550 Uiso 1 4 calc R . .
H12 H 1.2465 -0.0005 0.58469 0.0550 Uiso 1 4 calc R . .
H13 H 1.16762 -0.05797 0.75276 0.0467 Uiso 1 4 calc R . .
H14 H 1.06703 -0.10526 0.71448 0.0466 Uiso 1 4 calc R . .
H15 H 1.18349 -0.13452 0.714 0.0467 Uiso 1 4 calc R . .
H16 H 0.93773 0.29331 0.62183 0.0712 Uiso 1 4 calc R . .
H17 H 1.01018 0.34004 0.5785 0.0710 Uiso 1 4 calc R . .
H18 H 0.93512 0.27667 0.53695 0.0712 Uiso 1 4 calc R . .
H19 H 1.19948 0.22434 0.69658 0.0499 Uiso 1 4 calc R . .
H20 H 1.17026 0.30851 0.67714 0.0499 Uiso 1 4 calc R . .
H21 H 1.09968 0.26088 0.72114 0.0498 Uiso 1 4 calc R . .
H22 H 1.09789 0.21911 0.50032 0.0756 Uiso 1 4 calc R . .
H23 H 1.16883 0.28394 0.54285 0.0752 Uiso 1 4 calc R . .
H24 H 1.19912 0.20003 0.56277 0.0753 Uiso 1 4 calc R . .
H25 H 0.46663 -0.22744 0.71671 0.0623 Uiso 1 4 calc R . .
H26 H 0.41053 -0.29177 0.75326 0.0625 Uiso 1 4 calc R . .
H27 H 0.34582 -0.21924 0.7233 0.0622 Uiso 1 4 calc R . .
H28 H 0.58102 -0.21356 0.91286 0.0511 Uiso 1 4 calc R . .
H29 H 0.55318 -0.28875 0.86839 0.0508 Uiso 1 4 calc R . .
H30 H 0.61357 -0.22448 0.83502 0.0509 Uiso 1 4 calc R . .
H31 H 0.29742 -0.20525 0.849 0.0894 Uiso 1 4 calc R . .
H32 H 0.36402 -0.27781 0.87613 0.0894 Uiso 1 4 calc R . .
H33 H 0.38946 -0.20267 0.92106 0.0895 Uiso 1 4 calc R . .
H34 H 0.23339 0.05422 0.96078 0.0875 Uiso 1 4 calc R . .
H35 H 0.22459 -0.0143 0.90587 0.0875 Uiso 1 4 calc R . .
H36 H 0.32288 -0.00788 0.97362 0.0875 Uiso 1 4 calc R . .
H37 H 0.79002 -0.19682 0.62884 0.0485 Uiso 1 4 calc R . .
H38 H 0.68158 -0.21178 0.65499 0.0484 Uiso 1 4 calc R . .
H39 H 0.68158 -0.20179 0.56947 0.0486 Uiso 1 4 calc R . .
H40 H 0.29619 0.1392 0.80095 0.0549 Uiso 1 4 calc R . .
H41 H 0.2084 0.07682 0.79875 0.0550 Uiso 1 4 calc R . .
H42 H 0.21824 0.14208 0.8575 0.0549 Uiso 1 4 calc R . .
H43 H 0.45322 0.14568 0.90751 0.0645 Uiso 1 4 calc R . .
H44 H 0.37537 0.14845 0.96413 0.0642 Uiso 1 4 calc R . .
H45 H 0.46673 0.0878 0.97361 0.0645 Uiso 1 4 calc R . .
H46 H 1.00998 -0.01726 0.88497 0.0771 Uiso 1 4 calc R . .
H47 H 0.97675 0.05521 0.92504 0.0775 Uiso 1 4 calc R . .
H48 H 0.97081 0.04649 0.77485 0.0517 Uiso 1 4 calc R . .
H49 H 0.90726 0.15951 0.76226 0.0524 Uiso 1 4 calc R . .
H50 H 0.92945 0.19398 0.89838 0.0867 Uiso 1 4 calc R . .
H51 H 0.82441 0.22478 0.84418 0.0872 Uiso 1 4 calc R . .
H52 H 0.83689 0.12041 0.954 0.0525 Uiso 1 4 calc R . .
H53 H 0.74457 0.18049 0.92824 0.0525 Uiso 1 4 calc R . .
H54 H 0.64343 0.08741 0.86939 0.0386 Uiso 1 4 calc R . .
H55 H 0.69376 -0.02925 0.8666 0.0343 Uiso 1 4 calc R . .
H56 H 0.86514 -0.07566 0.88846 0.0513 Uiso 1 4 calc R . .
H57 H 0.86692 -0.02178 0.95792 0.0514 Uiso 1 4 calc R . .
H58 H 0.84414 -0.05632 0.64319 0.0402 Uiso 1 4 calc R . .
H59 H 0.61259 -0.10547 0.70917 0.0400 Uiso 1 4 calc R . .
H60 H 0.65381 -0.0919 0.59117 0.0314 Uiso 1 4 calc R . .



#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SIR2011 (Burla, et al., 2012)'
_computing_structure_refinement  'CRYSTALS (Carruthers, et al., 1999)'
_computing_publication_material  'CrystalStructure 4.2.2 (Rigaku, 2016)'
_computing_molecular_graphics    'CrystalStructure 4.2.2'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_2
Rh1 N1 2.100(2) yes .
Rh1 N2 2.0903(18) yes .
Rh1 C33 2.157(3) yes .
Rh1 C34 2.147(3) yes .
Rh1 C37 2.144(3) yes .
Rh1 C38 2.130(2) yes .
O1 C2 1.362(3) yes .
O2 C11 1.366(3) yes .
O3 N3 1.236(3) yes .
O4 N3 1.257(3) yes .
O5 C40 1.431(3) yes .
N1 C1 1.439(3) yes .
N1 C7 1.309(3) yes .
N2 C9 1.316(3) yes .
N2 C16 1.450(3) yes .
N3 C8 1.419(3) yes .
C1 C2 1.395(4) yes .
C1 C6 1.387(4) yes .
C2 C3 1.416(4) yes .
C3 C4 1.396(4) yes .
C3 C10 1.534(4) yes .
C4 C5 1.390(4) yes .
C5 C6 1.392(4) yes .
C5 C20 1.530(4) yes .
C7 C8 1.412(3) yes .
C8 C9 1.400(4) yes .
C10 C17 1.542(4) yes .
C10 C18 1.534(4) yes .
C10 C19 1.543(4) yes .
C11 C12 1.405(4) yes .
C11 C16 1.390(3) yes .
C12 C13 1.396(4) yes .
C12 C24 1.537(4) yes .
C13 C14 1.389(4) yes .
C14 C15 1.398(4) yes .
C14 C28 1.536(4) yes .
C15 C16 1.388(3) yes .
C20 C21 1.540(4) yes .
C20 C22 1.535(4) yes .
C20 C23 1.527(5) yes .
C24 C25 1.537(5) yes .
C24 C26 1.533(4) yes .
C24 C27 1.543(5) yes .
C28 C29 1.535(4) yes .
C28 C30 1.536(4) yes .
C28 C31 1.522(5) yes .
C32 C33 1.510(5) yes .
C32 C39 1.503(5) yes .
C33 C34 1.373(5) yes .
C34 C35 1.539(5) yes .
C35 C36 1.472(5) yes .
C36 C37 1.518(4) yes .
C37 C38 1.386(4) yes .
C38 C39 1.506(4) yes .
O1 H58 0.820 no .
O2 H59 0.820 no .
O5 H60 0.820 no .
C4 H1 0.930 no .
C6 H2 0.930 no .
C7 H3 0.930 no .
C9 H4 0.930 no .
C13 H5 0.930 no .
C15 H6 0.930 no .
C17 H7 0.960 no .
C17 H8 0.960 no .
C17 H9 0.960 no .
C18 H10 0.960 no .
C18 H11 0.960 no .
C18 H12 0.960 no .
C19 H13 0.960 no .
C19 H14 0.960 no .
C19 H15 0.960 no .
C21 H16 0.960 no .
C21 H17 0.960 no .
C21 H18 0.960 no .
C22 H19 0.960 no .
C22 H20 0.960 no .
C22 H21 0.960 no .
C23 H22 0.960 no .
C23 H23 0.960 no .
C23 H24 0.960 no .
C25 H25 0.960 no .
C25 H26 0.960 no .
C25 H27 0.960 no .
C26 H28 0.960 no .
C26 H29 0.960 no .
C26 H30 0.960 no .
C27 H31 0.960 no .
C27 H32 0.960 no .
C27 H33 0.960 no .
C29 H40 0.960 no .
C29 H41 0.960 no .
C29 H42 0.960 no .
C30 H43 0.960 no .
C30 H44 0.960 no .
C30 H45 0.960 no .
C31 H34 0.960 no .
C31 H35 0.960 no .
C31 H36 0.960 no .
C32 H46 0.970 no .
C32 H47 0.970 no .
C33 H48 0.980 no .
C34 H49 0.980 no .
C35 H50 0.970 no .
C35 H51 0.970 no .
C36 H52 0.970 no .
C36 H53 0.970 no .
C37 H54 0.980 no .
C38 H55 0.980 no .
C39 H56 0.970 no .
C39 H57 0.970 no .
C40 H37 0.960 no .
C40 H38 0.960 no .
C40 H39 0.960 no .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N1 Rh1 N2 87.81(7) yes . .
N1 Rh1 C33 93.87(10) yes . .
N1 Rh1 C34 91.90(10) yes . .
N1 Rh1 C37 162.44(9) yes . .
N1 Rh1 C38 159.67(9) yes . .
N2 Rh1 C33 166.83(10) yes . .
N2 Rh1 C34 155.90(10) yes . .
N2 Rh1 C37 92.74(9) yes . .
N2 Rh1 C38 93.28(8) yes . .
C33 Rh1 C34 37.20(12) yes . .
C33 Rh1 C37 89.59(11) yes . .
C33 Rh1 C38 80.66(11) yes . .
C34 Rh1 C37 80.51(11) yes . .
C34 Rh1 C38 95.23(10) yes . .
C37 Rh1 C38 37.85(10) yes . .
Rh1 N1 C1 119.98(14) yes . .
Rh1 N1 C7 125.42(18) yes . .
C1 N1 C7 113.9(2) yes . .
Rh1 N2 C9 125.19(17) yes . .
Rh1 N2 C16 121.87(13) yes . .
C9 N2 C16 112.64(18) yes . .
O3 N3 O4 120.77(18) yes . .
O3 N3 C8 120.6(2) yes . .
O4 N3 C8 118.6(2) yes . .
N1 C1 C2 119.0(2) yes . .
N1 C1 C6 119.6(2) yes . .
C2 C1 C6 121.4(2) yes . .
O1 C2 C1 121.1(2) yes . .
O1 C2 C3 119.3(2) yes . .
C1 C2 C3 119.6(2) yes . .
C2 C3 C4 116.5(2) yes . .
C2 C3 C10 121.0(2) yes . .
C4 C3 C10 122.5(2) yes . .
C3 C4 C5 124.8(2) yes . .
C4 C5 C6 116.8(2) yes . .
C4 C5 C20 121.7(2) yes . .
C6 C5 C20 121.3(2) yes . .
C1 C6 C5 120.7(2) yes . .
N1 C7 C8 124.7(2) yes . .
N3 C8 C7 116.2(2) yes . .
N3 C8 C9 117.0(2) yes . .
C7 C8 C9 126.6(2) yes . .
N2 C9 C8 125.3(2) yes . .
C3 C10 C17 109.3(2) yes . .
C3 C10 C18 111.9(2) yes . .
C3 C10 C19 110.5(2) yes . .
C17 C10 C18 107.5(3) yes . .
C17 C10 C19 110.0(2) yes . .
C18 C10 C19 107.5(2) yes . .
O2 C11 C12 118.8(2) yes . .
O2 C11 C16 121.2(2) yes . .
C12 C11 C16 120.0(2) yes . .
C11 C12 C13 116.8(2) yes . .
C11 C12 C24 121.4(2) yes . .
C13 C12 C24 121.8(2) yes . .
C12 C13 C14 124.3(3) yes . .
C13 C14 C15 117.2(2) yes . .
C13 C14 C28 123.3(2) yes . .
C15 C14 C28 119.6(2) yes . .
C14 C15 C16 120.2(2) yes . .
N2 C16 C11 119.3(2) yes . .
N2 C16 C15 119.3(2) yes . .
C11 C16 C15 121.3(2) yes . .
C5 C20 C21 111.0(2) yes . .
C5 C20 C22 108.8(2) yes . .
C5 C20 C23 111.2(3) yes . .
C21 C20 C22 108.6(2) yes . .
C21 C20 C23 107.9(3) yes . .
C22 C20 C23 109.3(2) yes . .
C12 C24 C25 110.1(2) yes . .
C12 C24 C26 110.7(2) yes . .
C12 C24 C27 111.5(2) yes . .
C25 C24 C26 109.4(2) yes . .
C25 C24 C27 107.3(3) yes . .
C26 C24 C27 107.7(2) yes . .
C14 C28 C29 109.6(2) yes . .
C14 C28 C30 109.5(2) yes . .
C14 C28 C31 112.1(2) yes . .
C29 C28 C30 108.7(2) yes . .
C29 C28 C31 108.3(3) yes . .
C30 C28 C31 108.6(3) yes . .
C33 C32 C39 113.1(2) yes . .
Rh1 C33 C32 113.2(2) yes . .
Rh1 C33 C34 71.02(17) yes . .
C32 C33 C34 122.7(3) yes . .
Rh1 C34 C33 71.79(18) yes . .
Rh1 C34 C35 110.9(2) yes . .
C33 C34 C35 125.6(3) yes . .
C34 C35 C36 113.8(3) yes . .
C35 C36 C37 114.2(3) yes . .
Rh1 C37 C36 113.8(2) yes . .
Rh1 C37 C38 70.51(15) yes . .
C36 C37 C38 124.3(2) yes . .
Rh1 C38 C37 71.64(15) yes . .
Rh1 C38 C39 111.28(19) yes . .
C37 C38 C39 125.9(2) yes . .
C32 C39 C38 113.5(3) yes . .
C2 O1 H58 108.496 no . .
C11 O2 H59 108.537 no . .
C40 O5 H60 109.006 no . .
C3 C4 H1 117.900 no . .
C5 C4 H1 117.270 no . .
C1 C6 H2 119.105 no . .
C5 C6 H2 120.159 no . .
N1 C7 H3 117.158 no . .
C8 C7 H3 118.118 no . .
N2 C9 H4 117.032 no . .
C8 C9 H4 117.663 no . .
C12 C13 H5 117.327 no . .
C14 C13 H5 118.356 no . .
C14 C15 H6 120.115 no . .
C16 C15 H6 119.654 no . .
C10 C17 H7 109.397 no . .
C10 C17 H8 108.585 no . .
C10 C17 H9 110.520 no . .
H7 C17 H8 109.440 no . .
H7 C17 H9 109.438 no . .
H8 C17 H9 109.440 no . .
C10 C18 H10 108.353 no . .
C10 C18 H11 109.648 no . .
C10 C18 H12 110.487 no . .
H10 C18 H11 109.448 no . .
H10 C18 H12 109.439 no . .
H11 C18 H12 109.444 no . .
C10 C19 H13 110.181 no . .
C10 C19 H14 107.269 no . .
C10 C19 H15 111.024 no . .
H13 C19 H14 109.448 no . .
H13 C19 H15 109.444 no . .
H14 C19 H15 109.437 no . .
C20 C21 H16 108.940 no . .
C20 C21 H17 109.307 no . .
C20 C21 H18 110.248 no . .
H16 C21 H17 109.442 no . .
H16 C21 H18 109.441 no . .
H17 C21 H18 109.446 no . .
C20 C22 H19 108.165 no . .
C20 C22 H20 109.400 no . .
C20 C22 H21 110.929 no . .
H19 C22 H20 109.437 no . .
H19 C22 H21 109.440 no . .
H20 C22 H21 109.444 no . .
C20 C23 H22 109.972 no . .
C20 C23 H23 110.252 no . .
C20 C23 H24 108.276 no . .
H22 C23 H23 109.444 no . .
H22 C23 H24 109.439 no . .
H23 C23 H24 109.437 no . .
C24 C25 H25 109.887 no . .
C24 C25 H26 108.766 no . .
C24 C25 H27 109.847 no . .
H25 C25 H26 109.437 no . .
H25 C25 H27 109.447 no . .
H26 C25 H27 109.441 no . .
C24 C26 H28 109.038 no . .
C24 C26 H29 109.421 no . .
C24 C26 H30 110.036 no . .
H28 C26 H29 109.445 no . .
H28 C26 H30 109.443 no . .
H29 C26 H30 109.443 no . .
C24 C27 H31 110.371 no . .
C24 C27 H32 109.905 no . .
C24 C27 H33 108.189 no . .
H31 C27 H32 109.439 no . .
H31 C27 H33 109.454 no . .
H32 C27 H33 109.461 no . .
C28 C29 H40 110.009 no . .
C28 C29 H41 109.545 no . .
C28 C29 H42 108.940 no . .
H40 C29 H41 109.444 no . .
H40 C29 H42 109.449 no . .
H41 C29 H42 109.438 no . .
C28 C30 H43 109.539 no . .
C28 C30 H44 108.830 no . .
C28 C30 H45 110.132 no . .
H43 C30 H44 109.446 no . .
H43 C30 H45 109.438 no . .
H44 C30 H45 109.439 no . .
C28 C31 H34 110.100 no . .
C28 C31 H35 109.628 no . .
C28 C31 H36 108.771 no . .
H34 C31 H35 109.442 no . .
H34 C31 H36 109.440 no . .
H35 C31 H36 109.443 no . .
C33 C32 H46 111.454 no . .
C33 C32 H47 110.973 no . .
C39 C32 H46 104.957 no . .
C39 C32 H47 106.735 no . .
H46 C32 H47 109.281 no . .
Rh1 C33 H48 114.407 no . .
C32 C33 H48 114.240 no . .
C34 C33 H48 114.051 no . .
Rh1 C34 H49 112.304 no . .
C33 C34 H49 113.522 no . .
C35 C34 H49 114.429 no . .
C34 C35 H50 107.260 no . .
C34 C35 H51 106.927 no . .
C36 C35 H50 111.356 no . .
C36 C35 H51 107.912 no . .
H50 C35 H51 109.464 no . .
C35 C36 H52 106.737 no . .
C35 C36 H53 110.142 no . .
C37 C36 H52 106.778 no . .
C37 C36 H53 109.310 no . .
H52 C36 H53 109.495 no . .
Rh1 C37 H54 113.898 no . .
C36 C37 H54 113.549 no . .
C38 C37 H54 113.598 no . .
Rh1 C38 H55 113.120 no . .
C37 C38 H55 114.050 no . .
C39 C38 H55 113.221 no . .
C32 C39 H56 109.503 no . .
C32 C39 H57 108.624 no . .
C38 C39 H56 108.467 no . .
C38 C39 H57 107.128 no . .
H56 C39 H57 109.503 no . .
O5 C40 H37 109.310 no . .
O5 C40 H38 109.061 no . .
O5 C40 H39 110.125 no . .
H37 C40 H38 109.435 no . .
H37 C40 H39 109.441 no . .
H38 C40 H39 109.454 no . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
N1 Rh1 N2 C9 -20.10(15) no . . . .
N1 Rh1 N2 C16 166.63(14) no . . . .
N2 Rh1 N1 C1 -169.11(12) no . . . .
N2 Rh1 N1 C7 20.80(14) no . . . .
N1 Rh1 C33 C32 -153.71(18) no . . . .
N1 Rh1 C33 C34 88.03(12) no . . . .
C33 Rh1 N1 C1 -2.19(15) no . . . .
C33 Rh1 N1 C7 -172.28(16) no . . . .
N1 Rh1 C34 C33 -93.91(12) no . . . .
N1 Rh1 C34 C35 144.11(16) no . . . .
C34 Rh1 N1 C1 35.00(14) no . . . .
C34 Rh1 N1 C7 -135.08(15) no . . . .
N1 Rh1 C38 C37 177.22(18) no . . . .
N1 Rh1 C38 C39 55.0(3) no . . . .
C38 Rh1 N1 C1 -75.6(3) no . . . .
C38 Rh1 N1 C7 114.3(2) no . . . .
N2 Rh1 C34 C33 177.23(15) no . . . .
N2 Rh1 C34 C35 55.2(3) no . . . .
C34 Rh1 N2 C9 69.6(3) no . . . .
C34 Rh1 N2 C16 -103.6(2) no . . . .
N2 Rh1 C37 C36 -148.39(15) no . . . .
N2 Rh1 C37 C38 91.82(10) no . . . .
C37 Rh1 N2 C9 142.33(16) no . . . .
C37 Rh1 N2 C16 -30.94(15) no . . . .
N2 Rh1 C38 C37 -90.24(10) no . . . .
N2 Rh1 C38 C39 147.52(14) no . . . .
C38 Rh1 N2 C9 -179.77(16) no . . . .
C38 Rh1 N2 C16 6.95(15) no . . . .
C33 Rh1 C34 C33 0.00(14) no . . . .
C33 Rh1 C34 C35 -122.0(3) no . . . .
C34 Rh1 C33 C32 118.3(3) no . . . .
C34 Rh1 C33 C34 0.00(14) no . . . .
C33 Rh1 C37 C36 44.58(17) no . . . .
C33 Rh1 C37 C38 -75.21(13) no . . . .
C37 Rh1 C33 C32 43.52(19) no . . . .
C37 Rh1 C33 C34 -74.73(14) no . . . .
C33 Rh1 C38 C37 101.53(13) no . . . .
C33 Rh1 C38 C39 -20.71(15) no . . . .
C38 Rh1 C33 C32 6.57(18) no . . . .
C38 Rh1 C33 C34 -111.69(14) no . . . .
C34 Rh1 C37 C36 8.33(15) no . . . .
C34 Rh1 C37 C38 -111.46(12) no . . . .
C37 Rh1 C34 C33 102.02(13) no . . . .
C37 Rh1 C34 C35 -19.96(16) no . . . .
C34 Rh1 C38 C37 67.19(12) no . . . .
C34 Rh1 C38 C39 -55.05(16) no . . . .
C38 Rh1 C34 C33 67.03(13) no . . . .
C38 Rh1 C34 C35 -54.95(17) no . . . .
C37 Rh1 C38 C37 -0.00(11) no . . . .
C37 Rh1 C38 C39 -122.2(2) no . . . .
C38 Rh1 C37 C36 119.8(2) no . . . .
C38 Rh1 C37 C38 0.00(11) no . . . .
Rh1 N1 C1 C2 79.5(2) no . . . .
Rh1 N1 C1 C6 -97.29(19) no . . . .
Rh1 N1 C7 C8 -10.7(3) no . . . .
C1 N1 C7 C8 178.68(19) no . . . .
C7 N1 C1 C2 -109.3(2) no . . . .
C7 N1 C1 C6 73.9(3) no . . . .
Rh1 N2 C9 C8 9.4(3) no . . . .
Rh1 N2 C16 C11 -87.86(19) no . . . .
Rh1 N2 C16 C15 90.58(19) no . . . .
C9 N2 C16 C11 98.1(2) no . . . .
C9 N2 C16 C15 -83.5(2) no . . . .
C16 N2 C9 C8 -176.77(19) no . . . .
O3 N3 C8 C7 -4.3(3) no . . . .
O3 N3 C8 C9 -178.72(18) no . . . .
O4 N3 C8 C7 175.30(17) no . . . .
O4 N3 C8 C9 0.9(3) no . . . .
N1 C1 C2 O1 4.0(3) no . . . .
N1 C1 C2 C3 -173.74(18) no . . . .
N1 C1 C6 C5 175.13(18) no . . . .
C2 C1 C6 C5 -1.6(3) no . . . .
C6 C1 C2 O1 -179.31(19) no . . . .
C6 C1 C2 C3 3.0(3) no . . . .
O1 C2 C3 C4 -179.11(18) no . . . .
O1 C2 C3 C10 0.1(3) no . . . .
C1 C2 C3 C4 -1.4(3) no . . . .
C1 C2 C3 C10 177.86(18) no . . . .
C2 C3 C4 C5 -1.7(3) no . . . .
C2 C3 C10 C17 63.1(3) no . . . .
C2 C3 C10 C18 -177.91(19) no . . . .
C2 C3 C10 C19 -58.1(3) no . . . .
C4 C3 C10 C17 -117.7(2) no . . . .
C4 C3 C10 C18 1.3(3) no . . . .
C4 C3 C10 C19 121.1(2) no . . . .
C10 C3 C4 C5 179.1(2) no . . . .
C3 C4 C5 C6 3.1(3) no . . . .
C3 C4 C5 C20 179.32(19) no . . . .
C4 C5 C6 C1 -1.4(3) no . . . .
C4 C5 C20 C21 166.1(2) no . . . .
C4 C5 C20 C22 -74.5(3) no . . . .
C4 C5 C20 C23 45.9(3) no . . . .
C6 C5 C20 C21 -17.9(3) no . . . .
C6 C5 C20 C22 101.6(2) no . . . .
C6 C5 C20 C23 -138.0(2) no . . . .
C20 C5 C6 C1 -177.63(19) no . . . .
N1 C7 C8 N3 176.27(19) no . . . .
N1 C7 C8 C9 -10.0(4) no . . . .
N3 C8 C9 N2 -175.56(19) no . . . .
C7 C8 C9 N2 10.7(4) no . . . .
O2 C11 C12 C13 175.51(16) no . . . .
O2 C11 C12 C24 -5.0(3) no . . . .
O2 C11 C16 N2 1.2(3) no . . . .
O2 C11 C16 C15 -177.18(16) no . . . .
C12 C11 C16 N2 -179.76(17) no . . . .
C12 C11 C16 C15 1.8(3) no . . . .
C16 C11 C12 C13 -3.5(3) no . . . .
C16 C11 C12 C24 176.01(17) no . . . .
C11 C12 C13 C14 2.4(3) no . . . .
C11 C12 C24 C25 -57.1(3) no . . . .
C11 C12 C24 C26 64.0(3) no . . . .
C11 C12 C24 C27 -176.10(18) no . . . .
C13 C12 C24 C25 122.4(2) no . . . .
C13 C12 C24 C26 -116.5(2) no . . . .
C13 C12 C24 C27 3.4(3) no . . . .
C24 C12 C13 C14 -177.13(19) no . . . .
C12 C13 C14 C15 0.5(3) no . . . .
C12 C13 C14 C28 -178.39(19) no . . . .
C13 C14 C15 C16 -2.4(3) no . . . .
C13 C14 C28 C29 -121.3(2) no . . . .
C13 C14 C28 C30 119.6(2) no . . . .
C13 C14 C28 C31 -1.0(3) no . . . .
C15 C14 C28 C29 59.9(3) no . . . .
C15 C14 C28 C30 -59.3(3) no . . . .
C15 C14 C28 C31 -179.92(17) no . . . .
C28 C14 C15 C16 176.58(17) no . . . .
C14 C15 C16 N2 -177.17(16) no . . . .
C14 C15 C16 C11 1.2(3) no . . . .
C33 C32 C39 C38 -26.9(4) no . . . .
C39 C32 C33 Rh1 9.0(4) no . . . .
C39 C32 C33 C34 90.6(4) no . . . .
Rh1 C33 C34 Rh1 0.0 no . . . .
Rh1 C33 C34 C35 103.1(3) no . . . .
C32 C33 C34 Rh1 -105.9(3) no . . . .
C32 C33 C34 C35 -2.9(5) no . . . .
Rh1 C34 C35 C36 29.4(3) no . . . .
C33 C34 C35 C36 -52.6(4) no . . . .
C34 C35 C36 C37 -23.0(4) no . . . .
C35 C36 C37 Rh1 5.7(3) no . . . .
C35 C36 C37 C38 87.6(3) no . . . .
Rh1 C37 C38 Rh1 -0.0 no . . . .
Rh1 C37 C38 C39 103.4(2) no . . . .
C36 C37 C38 Rh1 -106.1(3) no . . . .
C36 C37 C38 C39 -2.7(4) no . . . .
Rh1 C38 C39 C32 32.1(3) no . . . .
C37 C38 C39 C32 -50.1(4) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
Rh1 C8 3.386(2) no . .
O1 N1 2.798(3) no . .
O1 C7 3.576(3) no . .
O1 C10 2.875(3) no . .
O1 C17 3.019(4) no . .
O1 C19 2.949(3) no . .
O1 C33 3.581(4) no . .
O2 N2 2.810(3) no . .
O2 C9 3.462(3) no . .
O2 C24 2.868(4) no . .
O2 C25 2.964(4) no . .
O2 C26 3.007(4) no . .
O3 C7 2.681(3) no . .
O3 C9 3.542(3) no . .
O4 C7 3.549(3) no . .
O4 C9 2.660(3) no . .
N1 C9 2.998(3) no . .
N2 C7 3.010(3) no . .
C1 C4 2.729(4) no . .
C1 C33 3.101(4) no . .
C1 C34 3.183(4) no . .
C2 C5 2.825(4) no . .
C2 C7 3.300(3) no . .
C2 C17 3.111(4) no . .
C2 C19 3.093(4) no . .
C2 C33 3.311(4) no . .
C3 C6 2.818(4) no . .
C4 C17 3.592(4) no . .
C4 C18 2.868(4) no . .
C4 C22 3.191(4) no . .
C4 C23 3.000(5) no . .
C6 C7 3.021(3) no . .
C6 C21 2.846(4) no . .
C6 C22 3.432(4) no . .
C6 C34 3.365(4) no . .
C9 C11 3.212(3) no . .
C9 C15 3.092(4) no . .
C11 C14 2.815(4) no . .
C11 C25 3.076(4) no . .
C11 C26 3.145(4) no . .
C11 C38 3.445(3) no . .
C12 C15 2.816(3) no . .
C13 C16 2.732(4) no . .
C13 C26 3.592(4) no . .
C13 C27 2.848(4) no . .
C13 C31 2.881(5) no . .
C15 C29 3.052(4) no . .
C15 C30 3.046(4) no . .
C15 C37 3.330(3) no . .
C16 C37 3.214(3) no . .
C16 C38 3.116(3) no . .
C32 C35 3.083(6) no . .
C32 C36 3.131(5) no . .
C32 C37 3.114(4) no . .
C33 C36 3.134(5) no . .
C34 C39 3.369(5) no . .
C35 C38 3.378(5) no . .
C36 C39 3.124(5) no . .
O1 O5 2.751(2) no . .
O1 C40 3.318(3) no . .
O2 O5 2.758(3) no . .
O2 C40 3.136(4) no . .
O3 O4 3.344(3) no . 3_656
O3 O5 3.311(2) no . 3_656
O3 C9 3.482(3) no . 3_656
O4 O3 3.344(3) no . 3_656
O4 O4 3.544(3) no . 3_656
O4 O5 2.786(2) no . 3_656
O4 N3 3.124(3) no . 3_656
O4 C7 3.500(3) no . 3_656
O4 C8 3.235(3) no . 3_656
O4 C40 3.326(3) no . 3_656
O5 O1 2.751(2) no . .
O5 O2 2.758(3) no . .
O5 O3 3.311(2) no . 3_656
O5 O4 2.786(2) no . 3_656
O5 N1 3.231(2) no . .
O5 N2 3.315(3) no . .
O5 N3 3.462(2) no . 3_656
O5 C7 3.313(3) no . .
O5 C8 3.439(3) no . .
O5 C9 3.370(3) no . .
N1 O5 3.231(2) no . .
N2 O5 3.315(3) no . .
N3 O4 3.124(3) no . 3_656
N3 O5 3.462(2) no . 3_656
N3 N3 3.180(3) no . 3_656
N3 C8 3.540(3) no . 3_656
C5 C17 3.559(4) no . 3_756
C7 O4 3.500(3) no . 3_656
C7 O5 3.313(3) no . .
C8 O4 3.235(3) no . 3_656
C8 O5 3.439(3) no . .
C8 N3 3.540(3) no . 3_656
C9 O3 3.482(3) no . 3_656
C9 O5 3.370(3) no . .
C17 C5 3.559(4) no . 3_756
C40 O1 3.318(3) no . .
C40 O2 3.136(4) no . .
C40 O4 3.326(3) no . 3_656
Rh1 H51 3.3987 no . .
Rh1 H56 3.3859 no . .
Rh1 H58 3.3114 no . .
Rh1 H59 3.4198 no . .
O1 H8 2.3623 no . .
O1 H9 3.5485 no . .
O1 H13 3.4222 no . .
O1 H14 2.2587 no . .
O1 H48 2.9399 no . .
O2 H25 2.3222 no . .
O2 H27 3.4382 no . .
O2 H28 3.4904 no . .
O2 H30 2.3798 no . .
O2 H55 2.9870 no . .
O3 H3 2.3424 no . .
O4 H4 2.3048 no . .
N1 H2 2.5877 no . .
N1 H48 2.9986 no . .
N1 H49 2.8715 no . .
N1 H58 2.3569 no . .
N2 H6 2.5994 no . .
N2 H54 2.9225 no . .
N2 H55 2.9228 no . .
N2 H59 2.3626 no . .
N3 H3 2.5188 no . .
N3 H4 2.5158 no . .
C1 H3 2.3678 no . .
C1 H48 2.5797 no . .
C1 H49 2.7066 no . .
C1 H58 2.3903 no . .
C2 H1 3.2301 no . .
C2 H2 3.2554 no . .
C2 H3 3.3157 no . .
C2 H8 2.7874 no . .
C2 H9 3.4026 no . .
C2 H13 3.3452 no . .
C2 H14 2.7590 no . .
C2 H48 2.5211 no . .
C2 H49 3.5823 no . .
C3 H7 3.3379 no . .
C3 H8 2.6580 no . .
C3 H9 2.7171 no . .
C3 H10 2.7214 no . .
C3 H11 3.3642 no . .
C3 H12 2.7339 no . .
C3 H13 2.7247 no . .
C3 H14 2.6677 no . .
C3 H15 3.3643 no . .
C3 H48 3.0605 no . .
C3 H58 3.0620 no . .
C4 H2 3.2192 no . .
C4 H9 3.5220 no . .
C4 H10 2.7784 no . .
C4 H12 2.7554 no . .
C4 H13 3.5751 no . .
C4 H19 2.9072 no . .
C4 H21 3.4905 no . .
C4 H22 3.1814 no . .
C4 H24 2.7037 no . .
C4 H48 3.5325 no . .
C5 H16 2.7077 no . .
C5 H17 3.3522 no . .
C5 H18 2.7251 no . .
C5 H19 2.6534 no . .
C5 H20 3.3241 no . .
C5 H21 2.6854 no . .
C5 H22 2.7139 no . .
C5 H23 3.3520 no . .
C5 H24 2.6862 no . .
C5 H49 3.3113 no . .
C6 H1 3.2020 no . .
C6 H3 2.8502 no . .
C6 H16 2.6418 no . .
C6 H18 2.8618 no . .
C6 H21 3.2772 no . .
C6 H48 3.1962 no . .
C6 H49 2.5484 no . .
C7 H2 2.9445 no . .
C7 H4 3.3087 no . .
C7 H58 3.0099 no . .
C9 H3 3.3099 no . .
C9 H6 3.0866 no . .
C9 H59 2.8964 no . .
C10 H1 2.6977 no . .
C11 H4 3.1789 no . .
C11 H5 3.2187 no . .
C11 H6 3.2549 no . .
C11 H25 2.7953 no . .
C11 H27 3.3087 no . .
C11 H28 3.4002 no . .
C11 H30 2.8745 no . .
C11 H55 2.6314 no . .
C12 H25 2.7066 no . .
C12 H26 3.3413 no . .
C12 H27 2.7040 no . .
C12 H28 2.7008 no . .
C12 H29 3.3508 no . .
C12 H30 2.7151 no . .
C12 H31 2.7380 no . .
C12 H32 3.3702 no . .
C12 H33 2.7152 no . .
C12 H55 3.3168 no . .
C12 H59 3.0470 no . .
C13 H6 3.2261 no . .
C13 H27 3.5624 no . .
C13 H28 3.4879 no . .
C13 H31 2.7672 no . .
C13 H33 2.7177 no . .
C13 H35 2.7650 no . .
C13 H36 2.7884 no . .
C13 H41 3.5401 no . .
C13 H45 3.5261 no . .
C14 H34 3.3624 no . .
C14 H35 2.7105 no . .
C14 H36 2.7237 no . .
C14 H40 2.6978 no . .
C14 H41 2.6878 no . .
C14 H42 3.3356 no . .
C14 H43 2.6937 no . .
C14 H44 3.3343 no . .
C14 H45 2.6919 no . .
C14 H54 3.3231 no . .
C15 H4 2.9429 no . .
C15 H5 3.2170 no . .
C15 H40 2.7676 no . .
C15 H41 3.3005 no . .
C15 H43 2.7577 no . .
C15 H45 3.2922 no . .
C15 H54 2.5244 no . .
C15 H55 3.1774 no . .
C16 H4 2.3544 no . .
C16 H54 2.7532 no . .
C16 H55 2.5674 no . .
C16 H59 2.3951 no . .
C17 H10 3.3112 no . .
C17 H11 2.6486 no . .
C17 H12 2.6729 no . .
C17 H13 3.3605 no . .
C17 H14 2.6948 no . .
C17 H15 2.7069 no . .
C18 H1 2.4639 no . .
C18 H7 2.6599 no . .
C18 H8 3.3112 no . .
C18 H9 2.6620 no . .
C18 H13 2.6755 no . .
C18 H14 3.3020 no . .
C18 H15 2.6714 no . .
C19 H7 2.6742 no . .
C19 H8 2.7223 no . .
C19 H9 3.3624 no . .
C19 H10 2.6392 no . .
C19 H11 2.6452 no . .
C19 H12 3.3268 no . .
C19 H48 3.5842 no . .
C20 H1 2.6634 no . .
C20 H2 2.7026 no . .
C21 H2 2.4812 no . .
C21 H19 3.3219 no . .
C21 H20 2.6669 no . .
C21 H21 2.7003 no . .
C21 H22 2.6702 no . .
C21 H23 2.6516 no . .
C21 H24 3.3078 no . .
C22 H1 3.1131 no . .
C22 H2 3.5658 no . .
C22 H16 2.6615 no . .
C22 H17 2.6706 no . .
C22 H18 3.3360 no . .
C22 H22 3.3319 no . .
C22 H23 2.6760 no . .
C22 H24 2.6617 no . .
C23 H1 2.7320 no . .
C23 H16 3.3097 no . .
C23 H17 2.6376 no . .
C23 H18 2.6787 no . .
C23 H19 2.6664 no . .
C23 H20 2.6584 no . .
C23 H21 3.3369 no . .
C24 H5 2.6753 no . .
C25 H28 3.3336 no . .
C25 H29 2.6740 no . .
C25 H30 2.7009 no . .
C25 H31 2.6733 no . .
C25 H32 2.6546 no . .
C25 H33 3.3099 no . .
C26 H25 2.7006 no . .
C26 H26 2.6616 no . .
C26 H27 3.3384 no . .
C26 H31 3.3263 no . .
C26 H32 2.6490 no . .
C26 H33 2.6493 no . .
C27 H5 2.4244 no . .
C27 H25 3.3231 no . .
C27 H26 2.6285 no . .
C27 H27 2.6662 no . .
C27 H28 2.6649 no . .
C27 H29 2.6349 no . .
C27 H30 3.3258 no . .
C28 H5 2.7149 no . .
C28 H6 2.6766 no . .
C29 H6 2.8797 no . .
C29 H34 2.6394 no . .
C29 H35 2.6736 no . .
C29 H36 3.3076 no . .
C29 H43 2.6623 no . .
C29 H44 2.6669 no . .
C29 H45 3.3325 no . .
C30 H6 2.9066 no . .
C30 H34 2.6677 no . .
C30 H35 3.3190 no . .
C30 H36 2.6439 no . .
C30 H40 2.6711 no . .
C30 H41 3.3286 no . .
C30 H42 2.6680 no . .
C30 H54 3.4112 no . .
C31 H5 2.4953 no . .
C31 H40 3.3137 no . .
C31 H41 2.6731 no . .
C31 H42 2.6236 no . .
C31 H43 3.3150 no . .
C31 H44 2.6279 no . .
C31 H45 2.6922 no . .
C32 H49 3.3147 no . .
C32 H50 3.1366 no . .
C32 H52 2.7882 no . .
C32 H55 3.3570 no . .
C33 H50 2.8848 no . .
C33 H51 3.3199 no . .
C33 H52 3.2395 no . .
C33 H56 2.9697 no . .
C33 H57 3.2675 no . .
C34 H2 3.3890 no . .
C34 H46 3.2815 no . .
C34 H47 2.6605 no . .
C34 H52 2.9477 no . .
C34 H53 3.2926 no . .
C35 H47 2.7546 no . .
C35 H48 3.3737 no . .
C35 H54 3.2206 no . .
C36 H47 2.8080 no . .
C36 H49 3.3580 no . .
C36 H55 3.3484 no . .
C36 H57 3.1625 no . .
C37 H6 3.2730 no . .
C37 H47 3.2333 no . .
C37 H50 3.2804 no . .
C37 H51 2.9562 no . .
C37 H56 3.3240 no . .
C37 H57 2.8608 no . .
C38 H46 3.2467 no . .
C38 H47 2.9488 no . .
C38 H52 2.6428 no . .
C38 H53 3.2863 no . .
C39 H48 3.2198 no . .
C39 H52 2.7645 no . .
C39 H54 3.3528 no . .
H1 H10 2.2623 no . .
H1 H11 3.4112 no . .
H1 H12 2.2204 no . .
H1 H19 2.6225 no . .
H1 H22 3.0394 no . .
H1 H23 3.5816 no . .
H1 H24 2.1655 no . .
H2 H3 2.7939 no . .
H2 H16 2.0617 no . .
H2 H17 3.4106 no . .
H2 H18 2.4728 no . .
H2 H21 3.3038 no . .
H2 H49 2.5235 no . .
H3 H58 3.3087 no . .
H4 H6 2.9904 no . .
H4 H59 3.1662 no . .
H5 H28 3.5606 no . .
H5 H31 2.2485 no . .
H5 H32 3.3695 no . .
H5 H33 2.1531 no . .
H5 H34 3.4417 no . .
H5 H35 2.2416 no . .
H5 H36 2.2948 no . .
H6 H40 2.3382 no . .
H6 H41 3.2896 no . .
H6 H43 2.3670 no . .
H6 H45 3.3268 no . .
H6 H54 2.4241 no . .
H7 H10 3.5294 no . .
H7 H11 2.4685 no . .
H7 H12 2.9534 no . .
H7 H13 3.5538 no . .
H7 H14 2.9368 no . .
H7 H15 2.4993 no . .
H8 H11 3.5272 no . .
H8 H12 3.5454 no . .
H8 H13 3.5969 no . .
H8 H14 2.5377 no . .
H8 H15 2.9956 no . .
H8 H58 2.9532 no . .
H9 H10 3.5434 no . .
H9 H11 2.9181 no . .
H9 H12 2.4967 no . .
H9 H14 3.5795 no . .
H9 H15 3.5785 no . .
H10 H13 2.4744 no . .
H10 H14 3.5093 no . .
H10 H15 2.9250 no . .
H11 H13 2.9350 no . .
H11 H14 3.5138 no . .
H11 H15 2.4765 no . .
H12 H13 3.5594 no . .
H12 H15 3.5573 no . .
H13 H46 3.5056 no . .
H13 H48 3.2033 no . .
H14 H48 3.2488 no . .
H14 H58 2.9872 no . .
H16 H19 3.5382 no . .
H16 H20 2.9255 no . .
H16 H21 2.5090 no . .
H16 H22 3.5508 no . .
H16 H23 3.5224 no . .
H16 H49 3.5741 no . .
H17 H19 3.5373 no . .
H17 H20 2.4827 no . .
H17 H21 2.9686 no . .
H17 H22 2.9246 no . .
H17 H23 2.4496 no . .
H17 H24 3.5102 no . .
H18 H20 3.5497 no . .
H18 H21 3.5788 no . .
H18 H22 2.5137 no . .
H18 H23 2.9454 no . .
H18 H24 3.5552 no . .
H19 H22 3.5425 no . .
H19 H23 2.9440 no . .
H19 H24 2.4737 no . .
H20 H22 3.5400 no . .
H20 H23 2.4805 no . .
H20 H24 2.9186 no . .
H21 H23 3.5559 no . .
H21 H24 3.5456 no . .
H21 H49 3.2437 no . .
H25 H28 3.5770 no . .
H25 H29 2.9633 no . .
H25 H30 2.5429 no . .
H25 H31 3.5609 no . .
H25 H32 3.5317 no . .
H25 H59 2.8754 no . .
H26 H28 3.5327 no . .
H26 H29 2.4722 no . .
H26 H30 2.9505 no . .
H26 H31 2.9149 no . .
H26 H32 2.4405 no . .
H26 H33 3.5016 no . .
H27 H29 3.5458 no . .
H27 H30 3.5824 no . .
H27 H31 2.5007 no . .
H27 H32 2.9364 no . .
H27 H33 3.5415 no . .
H28 H31 3.5473 no . .
H28 H32 2.9274 no . .
H28 H33 2.4710 no . .
H29 H31 3.5185 no . .
H29 H32 2.4386 no . .
H29 H33 2.8975 no . .
H30 H32 3.5274 no . .
H30 H33 3.5360 no . .
H30 H59 3.1200 no . .
H34 H40 3.5137 no . .
H34 H41 2.9297 no . .
H34 H42 2.4239 no . .
H34 H43 3.5314 no . .
H34 H44 2.4528 no . .
H34 H45 2.9797 no . .
H35 H40 3.5585 no . .
H35 H41 2.5134 no . .
H35 H42 2.9179 no . .
H35 H44 3.5147 no . .
H35 H45 3.5634 no . .
H36 H41 3.5532 no . .
H36 H42 3.4951 no . .
H36 H43 3.5326 no . .
H36 H44 2.8768 no . .
H36 H45 2.4962 no . .
H37 H60 2.5416 no . .
H38 H60 2.4223 no . .
H39 H60 2.0420 no . .
H40 H43 2.4810 no . .
H40 H44 2.9392 no . .
H40 H45 3.5506 no . .
H41 H43 3.5406 no . .
H41 H44 3.5441 no . .
H42 H43 2.9314 no . .
H42 H44 2.4825 no . .
H42 H45 3.5489 no . .
H43 H54 2.8391 no . .
H45 H54 3.2192 no . .
H46 H48 2.2690 no . .
H46 H56 2.1226 no . .
H46 H57 2.4594 no . .
H47 H48 2.7247 no . .
H47 H49 3.4557 no . .
H47 H50 2.5666 no . .
H47 H52 2.2703 no . .
H47 H56 2.7376 no . .
H47 H57 2.1261 no . .
H48 H49 2.1633 no . .
H48 H50 3.5668 no . .
H48 H56 3.4563 no . .
H48 H58 3.1781 no . .
H49 H50 2.5126 no . .
H49 H51 2.3072 no . .
H50 H52 2.1466 no . .
H50 H53 2.5237 no . .
H51 H52 2.7113 no . .
H51 H53 2.1507 no . .
H51 H54 3.4490 no . .
H52 H54 2.6801 no . .
H52 H55 3.4276 no . .
H52 H57 2.5603 no . .
H53 H54 2.2311 no . .
H54 H55 2.1777 no . .
H54 H57 3.5404 no . .
H55 H56 2.2819 no . .
H55 H57 2.4704 no . .
H55 H59 3.1479 no . .
H58 H59 3.5033 no . .
Rh1 H26 3.4008 no . 2_656
O1 H37 2.8747 no . .
O1 H60 3.2548 no . .
O2 H20 3.2886 no . 2_746
O2 H38 2.5869 no . .
O2 H60 3.0756 no . .
O3 H4 3.1535 no . 3_656
O3 H11 3.0522 no . 3_756
O3 H12 3.4920 no . 3_756
O3 H32 3.4530 no . 2_656
O3 H39 3.3383 no . 3_656
O3 H59 3.4702 no . 3_656
O3 H60 2.6420 no . 3_656
O4 H3 3.4761 no . 3_656
O4 H12 3.0394 no . 1_455
O4 H29 3.1592 no . 2_656
O4 H39 2.8744 no . 3_656
O4 H60 2.0104 no . 3_656
O5 H58 2.0080 no . .
O5 H59 2.0348 no . .
N1 H32 3.2860 no . 2_656
N1 H60 3.2904 no . .
N2 H26 3.2915 no . 2_656
N2 H60 3.3126 no . .
N3 H29 3.2397 no . 2_656
N3 H32 3.2290 no . 2_656
N3 H39 3.4154 no . 3_656
N3 H60 2.6716 no . 3_656
C1 H9 3.0095 no . 3_756
C2 H9 3.1231 no . 3_756
C3 H9 3.2183 no . 3_756
C3 H41 3.3989 no . 1_655
C4 H8 3.5634 no . 3_756
C4 H9 3.1409 no . 3_756
C4 H41 3.2574 no . 1_655
C5 H8 3.4571 no . 3_756
C5 H9 3.0165 no . 3_756
C6 H7 3.5603 no . 3_756
C6 H9 2.9441 no . 3_756
C7 H32 2.8283 no . 2_656
C7 H60 3.0422 no . .
C8 H29 3.2792 no . 2_656
C8 H32 2.8332 no . 2_656
C8 H60 2.9824 no . .
C9 H10 3.5509 no . 1_455
C9 H26 3.4680 no . 2_656
C9 H29 3.2613 no . 2_656
C9 H32 3.5068 no . 2_656
C9 H60 3.0468 no . .
C11 H11 3.4982 no . 1_455
C13 H10 3.5972 no . 1_455
C13 H13 3.1384 no . 1_455
C13 H15 3.5394 no . 1_455
C13 H45 3.2755 no . 3_657
C14 H10 3.2307 no . 1_455
C14 H13 3.3145 no . 1_455
C15 H10 3.0142 no . 1_455
C16 H10 3.2725 no . 1_455
C16 H11 3.5840 no . 1_455
C17 H3 3.5492 no . 3_756
C17 H22 3.2143 no . 3_756
C17 H51 3.5251 no . 2_746
C18 H3 3.5185 no . 3_756
C18 H4 2.9698 no . 1_655
C19 H27 3.4557 no . 1_655
C19 H31 3.5218 no . 1_655
C19 H41 3.4090 no . 1_655
C19 H51 3.5003 no . 2_746
C20 H56 3.4749 no . 2_756
C21 H46 3.4542 no . 2_756
C21 H50 3.3150 no . 4_565
C21 H52 3.0967 no . 4_565
C21 H56 3.0510 no . 2_756
C22 H30 3.2010 no . 2_756
C22 H37 3.4510 no . 2_756
C22 H38 3.3627 no . 2_756
C22 H40 3.3680 no . 1_655
C22 H56 3.2042 no . 2_756
C23 H8 3.3756 no . 3_756
C23 H28 3.5753 no . 2_756
C23 H30 3.4747 no . 2_756
C23 H37 3.5664 no . 3_756
C23 H39 3.4566 no . 3_756
C23 H56 3.5801 no . 2_756
C25 H6 3.5225 no . 2_646
C25 H15 3.4185 no . 1_455
C25 H51 3.2166 no . 2_646
C26 H19 3.5221 no . 2_746
C26 H23 3.5260 no . 2_746
C26 H24 3.2813 no . 2_746
C26 H44 3.4394 no . 3_657
C27 H2 3.4828 no . 2_646
C29 H10 3.4700 no . 1_455
C29 H13 3.4007 no . 1_455
C29 H19 3.1558 no . 1_455
C29 H38 3.2723 no . 2_656
C30 H28 3.2178 no . 3_657
C30 H33 3.5321 no . 3_657
C30 H38 3.5968 no . 2_656
C30 H39 3.4645 no . 2_656
C31 H46 3.3442 no . 1_455
C31 H55 3.5289 no . 3_657
C31 H57 2.8762 no . 3_657
C32 H17 3.2813 no . 2_746
C32 H34 3.5869 no . 1_655
C32 H35 3.4311 no . 1_655
C32 H57 3.2739 no . 3_757
C35 H7 3.2693 no . 2_756
C35 H18 3.1405 no . 4_566
C35 H27 3.3188 no . 2_656
C36 H18 2.9876 no . 4_566
C37 H26 3.3688 no . 2_656
C37 H36 3.2861 no . 3_657
C38 H34 3.2697 no . 3_657
C38 H36 3.2145 no . 3_657
C39 H17 2.9021 no . 2_746
C39 H20 3.3201 no . 2_746
C39 H34 3.0014 no . 3_657
C39 H36 3.5877 no . 3_657
C39 H47 3.4044 no . 3_757
C40 H21 3.4780 no . 2_746
C40 H22 3.5901 no . 3_756
C40 H40 3.4544 no . 2_646
C40 H42 3.1889 no . 2_646
C40 H44 3.4079 no . 2_646
C40 H58 2.8143 no . .
C40 H59 2.6935 no . .
H1 H40 3.4566 no . 1_655
H1 H41 3.2184 no . 1_655
H2 C27 3.4828 no . 2_656
H2 H9 3.4061 no . 3_756
H2 H31 3.0391 no . 2_656
H2 H32 3.1055 no . 2_656
H3 O4 3.4761 no . 3_656
H3 C17 3.5492 no . 3_756
H3 C18 3.5185 no . 3_756
H3 H7 3.3302 no . 3_756
H3 H9 2.9657 no . 3_756
H3 H11 3.2704 no . 3_756
H3 H12 2.9523 no . 3_756
H3 H32 3.0832 no . 2_656
H3 H60 3.4403 no . .
H4 O3 3.1535 no . 3_656
H4 C18 2.9698 no . 1_455
H4 H10 2.6871 no . 1_455
H4 H11 2.8786 no . 1_455
H4 H12 2.8370 no . 1_455
H4 H29 3.2118 no . 2_656
H4 H60 3.4518 no . .
H5 H13 3.0589 no . 1_455
H5 H15 3.4929 no . 1_455
H5 H45 3.0676 no . 3_657
H6 C25 3.5225 no . 2_656
H6 H10 3.2544 no . 1_455
H6 H25 3.3501 no . 2_656
H6 H26 2.8265 no . 2_656
H6 H29 3.5654 no . 2_656
H7 C6 3.5603 no . 3_756
H7 C35 3.2693 no . 2_746
H7 H3 3.3302 no . 3_756
H7 H18 3.0889 no . 3_756
H7 H22 3.2389 no . 3_756
H7 H50 3.0241 no . 2_746
H7 H51 2.7278 no . 2_746
H7 H53 3.4583 no . 2_746
H8 C4 3.5634 no . 3_756
H8 C5 3.4571 no . 3_756
H8 C23 3.3756 no . 3_756
H8 H22 2.5321 no . 3_756
H8 H37 3.5398 no . .
H8 H50 3.4627 no . 2_746
H9 C1 3.0095 no . 3_756
H9 C2 3.1231 no . 3_756
H9 C3 3.2183 no . 3_756
H9 C4 3.1409 no . 3_756
H9 C5 3.0165 no . 3_756
H9 C6 2.9441 no . 3_756
H9 H2 3.4061 no . 3_756
H9 H3 2.9657 no . 3_756
H9 H9 3.5569 no . 3_756
H9 H22 3.4196 no . 3_756
H10 C9 3.5509 no . 1_655
H10 C13 3.5972 no . 1_655
H10 C14 3.2307 no . 1_655
H10 C15 3.0142 no . 1_655
H10 C16 3.2725 no . 1_655
H10 C29 3.4700 no . 1_655
H10 H4 2.6871 no . 1_655
H10 H6 3.2544 no . 1_655
H10 H40 3.3059 no . 1_655
H10 H41 2.8995 no . 1_655
H11 O3 3.0522 no . 3_756
H11 C11 3.4982 no . 1_655
H11 C16 3.5840 no . 1_655
H11 H3 3.2704 no . 3_756
H11 H4 2.8786 no . 1_655
H11 H27 3.1166 no . 1_655
H12 O3 3.4920 no . 3_756
H12 O4 3.0394 no . 1_655
H12 H3 2.9523 no . 3_756
H12 H4 2.8370 no . 1_655
H13 C13 3.1384 no . 1_655
H13 C14 3.3145 no . 1_655
H13 C29 3.4007 no . 1_655
H13 H5 3.0589 no . 1_655
H13 H31 3.3881 no . 1_655
H13 H35 2.8413 no . 1_655
H13 H41 2.5606 no . 1_655
H14 H16 3.4966 no . 2_746
H14 H21 3.5417 no . 2_746
H14 H51 3.5785 no . 2_746
H15 C13 3.5394 no . 1_655
H15 C25 3.4185 no . 1_655
H15 H5 3.4929 no . 1_655
H15 H27 2.5295 no . 1_655
H15 H31 2.8739 no . 1_655
H15 H51 2.7151 no . 2_746
H16 H14 3.4966 no . 2_756
H16 H31 3.1335 no . 2_656
H16 H46 3.4463 no . 2_756
H16 H52 3.4252 no . 4_565
H16 H56 3.4527 no . 2_756
H17 C32 3.2813 no . 2_756
H17 C39 2.9021 no . 2_756
H17 H46 2.6533 no . 2_756
H17 H47 3.3142 no . 4_565
H17 H50 3.2854 no . 4_565
H17 H52 2.9013 no . 4_565
H17 H56 2.1737 no . 2_756
H17 H57 3.0579 no . 2_756
H18 C35 3.1405 no . 4_565
H18 C36 2.9876 no . 4_565
H18 H7 3.0889 no . 3_756
H18 H50 2.5633 no . 4_565
H18 H51 3.5027 no . 4_565
H18 H52 2.5341 no . 4_565
H18 H53 2.8937 no . 4_565
H19 C26 3.5221 no . 2_756
H19 C29 3.1558 no . 1_655
H19 H29 3.5787 no . 2_756
H19 H30 2.7090 no . 2_756
H19 H37 3.4528 no . 2_756
H19 H38 3.0332 no . 2_756
H19 H40 2.5414 no . 1_655
H19 H41 3.2084 no . 1_655
H19 H42 3.2409 no . 1_655
H20 O2 3.2886 no . 2_756
H20 C39 3.3201 no . 2_756
H20 H30 2.8553 no . 2_756
H20 H37 3.4660 no . 2_756
H20 H38 3.2627 no . 2_756
H20 H55 3.5388 no . 2_756
H20 H56 2.3804 no . 2_756
H20 H59 3.4457 no . 2_756
H21 C40 3.4780 no . 2_756
H21 H14 3.5417 no . 2_756
H21 H37 2.9012 no . 2_756
H21 H38 3.2321 no . 2_756
H21 H40 3.3957 no . 1_655
H21 H42 3.3721 no . 1_655
H22 C17 3.2143 no . 3_756
H22 C40 3.5901 no . 3_756
H22 H7 3.2389 no . 3_756
H22 H8 2.5321 no . 3_756
H22 H9 3.4196 no . 3_756
H22 H37 3.0132 no . 3_756
H22 H39 3.3141 no . 3_756
H22 H50 2.9623 no . 4_565
H23 C26 3.5260 no . 2_756
H23 H28 3.1078 no . 2_756
H23 H30 3.1717 no . 2_756
H23 H34 3.4231 no . 4_665
H23 H39 3.3930 no . 3_756
H23 H44 3.4497 no . 4_665
H23 H56 2.8682 no . 2_756
H23 H57 3.4903 no . 2_756
H24 C26 3.2813 no . 2_756
H24 H28 3.1348 no . 2_756
H24 H29 3.1394 no . 2_756
H24 H30 3.0161 no . 2_756
H24 H37 3.5202 no . 3_756
H24 H39 3.0952 no . 3_756
H25 H6 3.3501 no . 2_646
H25 H38 3.1658 no . .
H25 H43 3.4929 no . 2_646
H26 Rh1 3.4008 no . 2_646
H26 N2 3.2915 no . 2_646
H26 C9 3.4680 no . 2_646
H26 C37 3.3688 no . 2_646
H26 H6 2.8265 no . 2_646
H26 H51 3.1522 no . 2_646
H26 H53 3.5164 no . 2_646
H26 H54 3.0759 no . 2_646
H27 C19 3.4557 no . 1_455
H27 C35 3.3188 no . 2_646
H27 H11 3.1166 no . 1_455
H27 H15 2.5295 no . 1_455
H27 H51 2.4643 no . 2_646
H27 H53 3.2894 no . 2_646
H28 C23 3.5753 no . 2_746
H28 C30 3.2178 no . 3_657
H28 H23 3.1078 no . 2_746
H28 H24 3.1348 no . 2_746
H28 H39 3.2464 no . 4_556
H28 H43 3.5960 no . 3_657
H28 H44 2.4819 no . 3_657
H28 H45 3.1895 no . 3_657
H29 O4 3.1592 no . 2_646
H29 N3 3.2397 no . 2_646
H29 C8 3.2792 no . 2_646
H29 C9 3.2613 no . 2_646
H29 H4 3.2118 no . 2_646
H29 H6 3.5654 no . 2_646
H29 H19 3.5787 no . 2_746
H29 H24 3.1394 no . 2_746
H30 C22 3.2010 no . 2_746
H30 C23 3.4747 no . 2_746
H30 H19 2.7090 no . 2_746
H30 H20 2.8553 no . 2_746
H30 H23 3.1717 no . 2_746
H30 H24 3.0161 no . 2_746
H30 H38 3.5637 no . .
H31 C19 3.5218 no . 1_455
H31 H2 3.0391 no . 2_646
H31 H13 3.3881 no . 1_455
H31 H15 2.8739 no . 1_455
H31 H16 3.1335 no . 2_646
H32 O3 3.4530 no . 2_646
H32 N1 3.2860 no . 2_646
H32 N3 3.2290 no . 2_646
H32 C7 2.8283 no . 2_646
H32 C8 2.8332 no . 2_646
H32 C9 3.5068 no . 2_646
H32 H2 3.1055 no . 2_646
H32 H3 3.0832 no . 2_646
H33 C30 3.5321 no . 3_657
H33 H43 3.4924 no . 3_657
H33 H44 3.4107 no . 3_657
H33 H45 3.1232 no . 3_657
H33 H53 3.5336 no . 3_657
H34 C32 3.5869 no . 1_455
H34 C38 3.2697 no . 3_657
H34 C39 3.0014 no . 3_657
H34 H23 3.4231 no . 4_466
H34 H46 3.1533 no . 1_455
H34 H47 3.1842 no . 1_455
H34 H55 3.1207 no . 3_657
H34 H56 3.2632 no . 3_657
H34 H57 2.2170 no . 3_657
H35 C32 3.4311 no . 1_455
H35 H13 2.8413 no . 1_455
H35 H46 2.6691 no . 1_455
H35 H47 3.4607 no . 1_455
H35 H52 3.3922 no . 3_657
H35 H57 3.0151 no . 3_657
H36 C37 3.2861 no . 3_657
H36 C38 3.2145 no . 3_657
H36 C39 3.5877 no . 3_657
H36 H45 3.0020 no . 3_657
H36 H52 3.3096 no . 3_657
H36 H54 3.1401 no . 3_657
H36 H55 3.0329 no . 3_657
H36 H57 2.9754 no . 3_657
H37 O1 2.8747 no . .
H37 C22 3.4510 no . 2_746
H37 C23 3.5664 no . 3_756
H37 H8 3.5398 no . .
H37 H19 3.4528 no . 2_746
H37 H20 3.4660 no . 2_746
H37 H21 2.9012 no . 2_746
H37 H22 3.0132 no . 3_756
H37 H24 3.5202 no . 3_756
H37 H40 3.4548 no . 2_646
H37 H42 2.8845 no . 2_646
H37 H58 2.5943 no . .
H37 H59 3.3462 no . .
H38 O2 2.5869 no . .
H38 C22 3.3627 no . 2_746
H38 C29 3.2723 no . 2_646
H38 C30 3.5968 no . 2_646
H38 H19 3.0332 no . 2_746
H38 H20 3.2627 no . 2_746
H38 H21 3.2321 no . 2_746
H38 H25 3.1658 no . .
H38 H30 3.5637 no . .
H38 H40 2.7709 no . 2_646
H38 H42 2.9259 no . 2_646
H38 H43 3.1409 no . 2_646
H38 H44 3.2838 no . 2_646
H38 H58 3.4849 no . .
H38 H59 2.3831 no . .
H39 O3 3.3383 no . 3_656
H39 O4 2.8744 no . 3_656
H39 N3 3.4154 no . 3_656
H39 C23 3.4566 no . 3_756
H39 C30 3.4645 no . 2_646
H39 H22 3.3141 no . 3_756
H39 H23 3.3930 no . 3_756
H39 H24 3.0952 no . 3_756
H39 H28 3.2464 no . 4_555
H39 H42 3.2287 no . 2_646
H39 H43 3.2823 no . 2_646
H39 H44 2.7986 no . 2_646
H39 H58 3.4102 no . .
H39 H59 3.3306 no . .
H40 C22 3.3680 no . 1_455
H40 C40 3.4544 no . 2_656
H40 H1 3.4566 no . 1_455
H40 H10 3.3059 no . 1_455
H40 H19 2.5414 no . 1_455
H40 H21 3.3957 no . 1_455
H40 H37 3.4548 no . 2_656
H40 H38 2.7709 no . 2_656
H41 C3 3.3989 no . 1_455
H41 C4 3.2574 no . 1_455
H41 C19 3.4090 no . 1_455
H41 H1 3.2184 no . 1_455
H41 H10 2.8995 no . 1_455
H41 H13 2.5606 no . 1_455
H41 H19 3.2084 no . 1_455
H41 H48 3.0025 no . 1_455
H42 C40 3.1889 no . 2_656
H42 H19 3.2409 no . 1_455
H42 H21 3.3721 no . 1_455
H42 H37 2.8845 no . 2_656
H42 H38 2.9259 no . 2_656
H42 H39 3.2287 no . 2_656
H43 H25 3.4929 no . 2_656
H43 H28 3.5960 no . 3_657
H43 H33 3.4924 no . 3_657
H43 H38 3.1409 no . 2_656
H43 H39 3.2823 no . 2_656
H44 C26 3.4394 no . 3_657
H44 C40 3.4079 no . 2_656
H44 H23 3.4497 no . 4_466
H44 H28 2.4819 no . 3_657
H44 H33 3.4107 no . 3_657
H44 H38 3.2838 no . 2_656
H44 H39 2.7986 no . 2_656
H45 C13 3.2755 no . 3_657
H45 H5 3.0676 no . 3_657
H45 H28 3.1895 no . 3_657
H45 H33 3.1232 no . 3_657
H45 H36 3.0020 no . 3_657
H45 H45 3.3299 no . 3_657
H46 C21 3.4542 no . 2_746
H46 C31 3.3442 no . 1_655
H46 H16 3.4463 no . 2_746
H46 H17 2.6533 no . 2_746
H46 H34 3.1533 no . 1_655
H46 H35 2.6691 no . 1_655
H46 H47 3.4949 no . 3_757
H46 H57 3.0448 no . 3_757
H47 C39 3.4044 no . 3_757
H47 H17 3.3142 no . 4_566
H47 H34 3.1842 no . 1_655
H47 H35 3.4607 no . 1_655
H47 H46 3.4949 no . 3_757
H47 H47 3.3179 no . 3_757
H47 H56 3.5901 no . 3_757
H47 H57 2.6628 no . 3_757
H48 H41 3.0025 no . 1_655
H50 C21 3.3150 no . 4_566
H50 H7 3.0241 no . 2_756
H50 H8 3.4627 no . 2_756
H50 H17 3.2854 no . 4_566
H50 H18 2.5633 no . 4_566
H50 H22 2.9623 no . 4_566
H51 C17 3.5251 no . 2_756
H51 C19 3.5003 no . 2_756
H51 C25 3.2166 no . 2_656
H51 H7 2.7278 no . 2_756
H51 H14 3.5785 no . 2_756
H51 H15 2.7151 no . 2_756
H51 H18 3.5027 no . 4_566
H51 H26 3.1522 no . 2_656
H51 H27 2.4643 no . 2_656
H52 C21 3.0967 no . 4_566
H52 H16 3.4252 no . 4_566
H52 H17 2.9013 no . 4_566
H52 H18 2.5341 no . 4_566
H52 H35 3.3922 no . 3_657
H52 H36 3.3096 no . 3_657
H53 H7 3.4583 no . 2_756
H53 H18 2.8937 no . 4_566
H53 H26 3.5164 no . 2_656
H53 H27 3.2894 no . 2_656
H53 H33 3.5336 no . 3_657
H54 H26 3.0759 no . 2_656
H54 H36 3.1401 no . 3_657
H55 C31 3.5289 no . 3_657
H55 H20 3.5388 no . 2_746
H55 H34 3.1207 no . 3_657
H55 H36 3.0329 no . 3_657
H56 C20 3.4749 no . 2_746
H56 C21 3.0510 no . 2_746
H56 C22 3.2042 no . 2_746
H56 C23 3.5801 no . 2_746
H56 H16 3.4527 no . 2_746
H56 H17 2.1737 no . 2_746
H56 H20 2.3804 no . 2_746
H56 H23 2.8682 no . 2_746
H56 H34 3.2632 no . 3_657
H56 H47 3.5901 no . 3_757
H57 C31 2.8762 no . 3_657
H57 C32 3.2739 no . 3_757
H57 H17 3.0579 no . 2_746
H57 H23 3.4903 no . 2_746
H57 H34 2.2170 no . 3_657
H57 H35 3.0151 no . 3_657
H57 H36 2.9754 no . 3_657
H57 H46 3.0448 no . 3_757
H57 H47 2.6628 no . 3_757
H57 H57 3.4947 no . 3_757
H58 O5 2.0080 no . .
H58 C40 2.8143 no . .
H58 H37 2.5943 no . .
H58 H38 3.4849 no . .
H58 H39 3.4102 no . .
H58 H60 2.4865 no . .
H59 O3 3.4702 no . 3_656
H59 O5 2.0348 no . .
H59 C40 2.6935 no . .
H59 H20 3.4457 no . 2_746
H59 H37 3.3462 no . .
H59 H38 2.3831 no . .
H59 H39 3.3306 no . .
H59 H60 2.3257 no . .
H60 O1 3.2548 no . .
H60 O2 3.0756 no . .
H60 O3 2.6420 no . 3_656
H60 O4 2.0104 no . 3_656
H60 N1 3.2904 no . .
H60 N2 3.3126 no . .
H60 N3 2.6716 no . 3_656
H60 C7 3.0422 no . .
H60 C8 2.9824 no . .
H60 C9 3.0468 no . .
H60 H3 3.4403 no . .
H60 H4 3.4518 no . .
H60 H58 2.4865 no . .
H60 H59 2.3257 no . .

#==============================================================================
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O1 H58 O5 . . . 2.751(2) 0.820 2.008 150.3 no
O1 H58 N1 . . . 2.798(3) 0.820 2.357 114.5 no
O2 H59 O5 . . . 2.758(3) 0.820 2.035 146.8 no
O2 H59 N2 . . . 2.810(3) 0.820 2.363 115.0 no
O5 H60 O4 . . 3_656 2.786(2) 0.820 2.010 157.6 no

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================
####################################################################### 
# 
# 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_20150307
_database_code_depnum_ccdc_archive 'CCDC 1535696'
_audit_update_record             
;
2017-03-02 deposited with the CCDC.
2017-04-10 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C46 H62 N5 O5 Rh'
_chemical_formula_moiety         'C46 H62 N5 O5 Rh'
_chemical_formula_weight         867.93
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
_space_group_IT_number           14
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,-1/2-Y,-1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   12.1457(6)
_cell_length_b                   18.9914(10)
_cell_length_c                   19.1816(10)
_cell_angle_alpha                90.0000
_cell_angle_beta                 94.0290(12)
_cell_angle_gamma                90.0000
_cell_volume                     4413.6(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    21742
_cell_measurement_theta_min      3.00
_cell_measurement_theta_max      27.45
_cell_measurement_temperature    103
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.300
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1832.00
_exptl_absorpt_coefficient_mu    0.436
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.717
_exptl_absorpt_correction_T_max  0.877

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      103
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            42649
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.002
_diffrn_reflns_theta_full        27.47
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max ?
_diffrn_reflns_Laue_measured_fraction_full ?
_diffrn_reflns_point_group_measured_fraction_max ?
_diffrn_reflns_point_group_measured_fraction_full ?
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             10069
_reflns_number_gt                9093
_reflns_threshold_expression     F²>2.0σ(F²)

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          ?
_refine_ls_R_factor_gt           0.0307
_refine_ls_wR_factor_ref         0.0951
_refine_ls_wR_factor_gt          ?
_refine_ls_number_restraints     ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         10069
_refine_ls_number_parameters     576
_refine_ls_goodness_of_fit_ref   1.169
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[0.0010Fo² + 1.0000σ(Fo²)]/(4Fo²)'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         1.030
_refine_diff_density_min         -0.582
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Rh Rh -1.1178 0.9187
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
C C 0.0033 0.0016
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.652790(10) 0.108610(10) 0.181280(10) 0.01088(4) Uani 1 4 d . . .
O1 O 0.76670(9) 0.09113(6) 0.26120(6) 0.0157(3) Uani 1 4 d . . .
O2 O 0.55807(9) 0.17454(6) 0.23283(6) 0.0148(3) Uani 1 4 d . . .
O3 O 0.69055(10) -0.01773(7) -0.06607(6) 0.0254(3) Uani 1 4 d . . .
O4 O 0.54768(9) 0.04979(6) -0.08791(6) 0.0185(3) Uani 1 4 d . . .
O5 O 0.96981(13) 0.15733(9) 0.13554(15) 0.0784(7) Uani 1 4 d . . .
N1 N 0.74555(10) 0.04169(7) 0.13201(7) 0.0129(3) Uani 1 4 d . . .
N2 N 0.54244(11) 0.12727(7) 0.10278(7) 0.0130(3) Uani 1 4 d . . .
N3 N 0.56511(11) 0.01901(7) 0.20733(7) 0.0147(3) Uani 1 4 d . . .
N4 N 0.74733(11) 0.19651(7) 0.15912(7) 0.0174(3) Uani 1 4 d . . .
N5 N 0.62447(11) 0.02695(7) -0.04622(7) 0.0159(3) Uani 1 4 d . . .
C1 C 0.83087(12) 0.01135(8) 0.17740(8) 0.0129(3) Uani 1 4 d . . .
C2 C 0.90080(12) -0.04312(8) 0.15961(8) 0.0146(4) Uani 1 4 d . . .
C3 C 0.98234(12) -0.06773(8) 0.20757(8) 0.0149(4) Uani 1 4 d . . .
C4 C 0.99244(12) -0.03501(8) 0.27372(8) 0.0153(4) Uani 1 4 d . . .
C5 C 0.92518(12) 0.01887(8) 0.29441(8) 0.0136(3) Uani 1 4 d . . .
C6 C 0.83922(12) 0.04205(8) 0.24515(8) 0.0131(3) Uani 1 4 d . . .
C7 C 0.72344(12) 0.02396(8) 0.06627(8) 0.0142(4) Uani 1 4 d . . .
C8 C 0.63353(12) 0.05230(8) 0.02336(8) 0.0139(3) Uani 1 4 d . . .
C9 C 0.54972(13) 0.10030(8) 0.04073(8) 0.0133(4) Uani 1 4 d . . .
C10 C 0.46033(12) 0.17647(8) 0.12099(8) 0.0134(3) Uani 1 4 d . . .
C11 C 0.37750(12) 0.20422(8) 0.07449(8) 0.0151(4) Uani 1 4 d . . .
C12 C 0.30678(12) 0.25553(8) 0.09639(8) 0.0158(4) Uani 1 4 d . . .
C13 C 0.32036(13) 0.27728(8) 0.16648(9) 0.0163(4) Uani 1 4 d . . .
C14 C 0.40097(12) 0.25148(8) 0.21476(8) 0.0146(4) Uani 1 4 d . . .
C15 C 0.47447(12) 0.19991(8) 0.19125(8) 0.0133(3) Uani 1 4 d . . .
C16 C 1.05957(13) -0.12928(9) 0.19297(9) 0.0206(4) Uani 1 4 d . . .
C17 C 1.04125(18) -0.18923(10) 0.24485(11) 0.0349(5) Uani 1 4 d . . .
C18 C 1.03677(18) -0.15832(11) 0.11894(11) 0.0368(5) Uani 1 4 d . . .
C19 C 1.18070(17) -0.10600(11) 0.20183(14) 0.0359(6) Uani 1 4 d . . .
C20 C 0.94245(12) 0.05406(8) 0.36667(8) 0.0147(3) Uani 1 4 d . . .
C21 C 0.83936(13) 0.04603(9) 0.40797(9) 0.0204(4) Uani 1 4 d . . .
C22 C 1.03982(13) 0.02128(9) 0.41045(9) 0.0198(4) Uani 1 4 d . . .
C23 C 0.96674(16) 0.13255(9) 0.35718(10) 0.0266(5) Uani 1 4 d . . .
C24 C 0.22304(13) 0.29313(8) 0.04503(9) 0.0185(4) Uani 1 4 d . . .
C25 C 0.18516(15) 0.24546(10) -0.01664(10) 0.0291(5) Uani 1 4 d . . .
C26 C 0.11987(14) 0.31680(10) 0.08041(10) 0.0270(5) Uani 1 4 d . . .
C27 C 0.28060(15) 0.35813(10) 0.01685(10) 0.0270(5) Uani 1 4 d . . .
C28 C 0.41639(13) 0.27987(8) 0.28971(9) 0.0184(4) Uani 1 4 d . . .
C29 C 0.40797(15) 0.21984(10) 0.34244(9) 0.0242(4) Uani 1 4 d . . .
C30 C 0.52987(14) 0.31564(10) 0.30070(10) 0.0272(5) Uani 1 4 d . . .
C31 C 0.32762(15) 0.33461(10) 0.30462(10) 0.0256(4) Uani 1 4 d . . .
C33 C 0.39157(14) 0.03399(10) 0.26272(10) 0.0255(4) Uani 1 4 d . . .
C34 C 0.33307(16) 0.03473(11) 0.32164(11) 0.0348(6) Uani 1 4 d . . .
C35 C 0.38488(18) 0.02291(10) 0.38659(11) 0.0331(5) Uani 1 4 d . . .
C36 C 0.49741(18) 0.01039(11) 0.39280(10) 0.0345(5) Uani 1 4 d . . .
C37 C 0.55764(15) 0.00898(10) 0.33386(9) 0.0257(4) Uani 1 4 d . . .
C32 C 0.50396(13) 0.02065(8) 0.26908(8) 0.0156(4) Uani 1 4 d . . .
C38 C 0.71591(13) 0.23965(8) 0.09831(9) 0.0180(4) Uani 1 4 d . . .
C39 C 0.64753(14) 0.29753(9) 0.10481(11) 0.0263(5) Uani 1 4 d . . .
C40 C 0.61270(16) 0.33585(10) 0.04535(13) 0.0364(5) Uani 1 4 d . . .
C41 C 0.64600(17) 0.31692(11) -0.01916(12) 0.0381(6) Uani 1 4 d . . .
C42 C 0.71447(17) 0.25957(12) -0.02504(10) 0.0350(5) Uani 1 4 d . . .
C43 C 0.75014(14) 0.22068(10) 0.03363(10) 0.0257(4) Uani 1 4 d . . .
C44 C 1.14327(19) 0.11662(13) 0.18062(12) 0.0451(7) Uani 1 4 d . . .
C45 C 1.04771(16) 0.11859(11) 0.12815(13) 0.0353(6) Uani 1 4 d . . .
C46 C 1.0516(2) 0.07170(14) 0.06653(13) 0.0502(7) Uani 1 4 d . . .
H1 H 0.37006 0.18802 0.02866 0.0184 Uiso 1 4 calc R . .
H2 H 0.2722 0.31125 0.18149 0.0200 Uiso 1 4 calc R . .
H3 H 0.75472 0.2387 0.18757 0.0228 Uiso 1 4 calc R . .
H4 H 1.04843 -0.0505 0.30562 0.0182 Uiso 1 4 calc R . .
H5 H 0.49683 0.11331 0.00569 0.0157 Uiso 1 4 calc R . .
H6 H 0.76947 -0.00857 0.04668 0.0166 Uiso 1 4 calc R . .
H7 H 0.79732 0.18254 0.02968 0.0308 Uiso 1 4 calc R . .
H8 H 0.73649 0.24668 -0.06872 0.0420 Uiso 1 4 calc R . .
H9 H 0.62218 0.34268 -0.05861 0.0450 Uiso 1 4 calc R . .
H10 H 0.56657 0.37454 0.04917 0.0438 Uiso 1 4 calc R . .
H11 H 0.62561 0.31075 0.14842 0.0317 Uiso 1 4 calc R . .
H12 H 0.63299 -0.00035 0.33777 0.0309 Uiso 1 4 calc R . .
H13 H 0.5332 0.00375 0.43678 0.0416 Uiso 1 4 calc R . .
H14 H 0.34472 0.02289 0.42612 0.0408 Uiso 1 4 calc R . .
H15 H 0.25756 0.04351 0.31754 0.0427 Uiso 1 4 calc R . .
H16 H 0.3562 0.04217 0.21889 0.0311 Uiso 1 4 calc R . .
H17 H 0.30975 0.38655 0.05521 0.0329 Uiso 1 4 calc R . .
H18 H 0.33973 0.34333 -0.01044 0.0327 Uiso 1 4 calc R . .
H19 H 0.22838 0.38518 -0.01191 0.0328 Uiso 1 4 calc R . .
H20 H 0.24816 0.23164 -0.04093 0.0344 Uiso 1 4 calc R . .
H21 H 0.14979 0.20429 0.00034 0.0346 Uiso 1 4 calc R . .
H22 H 0.13414 0.27057 -0.04803 0.0344 Uiso 1 4 calc R . .
H23 H 0.06805 0.33758 0.04632 0.0325 Uiso 1 4 calc R . .
H24 H 0.08647 0.27693 0.10133 0.0328 Uiso 1 4 calc R . .
H25 H 0.14064 0.35086 0.1159 0.0329 Uiso 1 4 calc R . .
H26 H 0.5863 0.2826 0.29039 0.0328 Uiso 1 4 calc R . .
H27 H 0.53267 0.35549 0.27009 0.0327 Uiso 1 4 calc R . .
H28 H 0.54175 0.331 0.34832 0.0330 Uiso 1 4 calc R . .
H29 H 0.34268 0.35341 0.35076 0.0309 Uiso 1 4 calc R . .
H30 H 0.32856 0.37204 0.27103 0.0308 Uiso 1 4 calc R . .
H31 H 0.25627 0.31262 0.30145 0.0308 Uiso 1 4 calc R . .
H32 H 0.33712 0.19759 0.33521 0.0286 Uiso 1 4 calc R . .
H33 H 0.46494 0.18594 0.33586 0.0292 Uiso 1 4 calc R . .
H34 H 0.41665 0.23816 0.38915 0.0295 Uiso 1 4 calc R . .
H35 H 1.05292 -0.12259 0.08576 0.0436 Uiso 1 4 calc R . .
H36 H 1.08248 -0.19872 0.11251 0.0436 Uiso 1 4 calc R . .
H37 H 0.96053 -0.17159 0.11194 0.0433 Uiso 1 4 calc R . .
H38 H 1.19748 -0.0913 0.24927 0.0433 Uiso 1 4 calc R . .
H39 H 1.22803 -0.14443 0.19116 0.0431 Uiso 1 4 calc R . .
H40 H 1.19234 -0.06738 0.1709 0.0435 Uiso 1 4 calc R . .
H41 H 1.08306 -0.22988 0.23302 0.0415 Uiso 1 4 calc R . .
H42 H 1.06468 -0.1741 0.2913 0.0417 Uiso 1 4 calc R . .
H43 H 0.96424 -0.20102 0.24276 0.0420 Uiso 1 4 calc R . .
H44 H 0.96965 0.1555 0.40187 0.0316 Uiso 1 4 calc R . .
H45 H 1.03628 0.13814 0.33693 0.0317 Uiso 1 4 calc R . .
H46 H 0.9093 0.15329 0.32693 0.0312 Uiso 1 4 calc R . .
H47 H 0.82544 -0.00304 0.41554 0.0249 Uiso 1 4 calc R . .
H48 H 0.85107 0.06946 0.45222 0.0246 Uiso 1 4 calc R . .
H49 H 0.77701 0.06661 0.38198 0.0245 Uiso 1 4 calc R . .
H50 H 1.1058 0.02599 0.38607 0.0237 Uiso 1 4 calc R . .
H51 H 1.04944 0.04496 0.45467 0.0240 Uiso 1 4 calc R . .
H52 H 1.02526 -0.02771 0.41801 0.0235 Uiso 1 4 calc R . .
H53 H 1.11912 0.1022 0.22502 0.0550 Uiso 1 4 calc R . .
H54 H 1.19582 0.08321 0.16538 0.0559 Uiso 1 4 calc R . .
H55 H 1.17722 0.16219 0.18515 0.0558 Uiso 1 4 calc R . .
H57 H 0.82249 0.19511 0.1451 0.0218 Uiso 1 4 calc R . .
H58 H 0.5014 -0.0001 0.18041 0.0189 Uiso 1 4 calc R . .
H59 H 0.59789 -0.02553 0.22237 0.0194 Uiso 1 4 calc R . .
H63 H 0.89269 -0.06284 0.11517 0.0175 Uiso 1 4 calc R . .
H68 H 1.11155 0.08558 0.03954 0.0605 Uiso 1 4 calc R . .
H69 H 1.06275 0.0241 0.08232 0.0607 Uiso 1 4 calc R . .
H70 H 0.98349 0.07472 0.03807 0.0607 Uiso 1 4 calc R . .



#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SIR2011 (Burla, et al., 2012)'
_computing_structure_refinement  'CRYSTALS (Carruthers, et al., 1999)'
_computing_publication_material  'CrystalStructure 4.2.2 (Rigaku, 2016)'
_computing_molecular_graphics    'CrystalStructure 4.2.2'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_2
Rh1 O1 2.0190(11) yes .
Rh1 O2 2.0072(12) yes .
Rh1 N1 1.9817(13) yes .
Rh1 N2 1.9763(13) yes .
Rh1 N3 2.0866(14) yes .
Rh1 N4 2.0867(14) yes .
O1 C6 1.3332(19) yes .
O2 C15 1.3362(18) yes .
O3 N5 1.2458(19) yes .
O4 N5 1.2620(17) yes .
O5 C45 1.215(3) yes .
N1 C1 1.4273(19) yes .
N1 C7 1.315(2) yes .
N2 C9 1.304(2) yes .
N2 C10 1.428(2) yes .
N3 C32 1.442(2) yes .
N4 C38 1.454(2) yes .
N5 C8 1.416(2) yes .
C1 C2 1.396(2) yes .
C1 C6 1.421(2) yes .
C2 C3 1.385(2) yes .
C3 C4 1.410(2) yes .
C3 C16 1.537(2) yes .
C4 C5 1.385(2) yes .
C5 C6 1.428(2) yes .
C5 C20 1.540(2) yes .
C7 C8 1.426(2) yes .
C8 C9 1.423(2) yes .
C10 C11 1.400(2) yes .
C10 C15 1.418(2) yes .
C11 C12 1.384(2) yes .
C12 C13 1.405(2) yes .
C12 C24 1.541(2) yes .
C13 C14 1.389(2) yes .
C14 C15 1.420(2) yes .
C14 C28 1.535(2) yes .
C16 C17 1.539(3) yes .
C16 C18 1.530(3) yes .
C16 C19 1.534(3) yes .
C20 C21 1.536(2) yes .
C20 C22 1.534(2) yes .
C20 C23 1.533(2) yes .
C24 C25 1.534(2) yes .
C24 C26 1.534(2) yes .
C24 C27 1.536(2) yes .
C28 C29 1.532(2) yes .
C28 C30 1.538(2) yes .
C28 C31 1.539(2) yes .
C33 C34 1.377(3) yes .
C33 C32 1.385(2) yes .
C34 C35 1.374(3) yes .
C35 C36 1.384(3) yes .
C36 C37 1.389(3) yes .
C37 C32 1.380(2) yes .
C38 C39 1.389(2) yes .
C38 C43 1.384(3) yes .
C39 C40 1.393(3) yes .
C40 C41 1.376(3) yes .
C41 C42 1.380(3) yes .
C42 C43 1.390(3) yes .
C44 C45 1.482(3) yes .
C45 C46 1.483(3) yes .
N3 H58 0.970 no .
N3 H59 0.970 no .
N4 H3 0.970 no .
N4 H57 0.970 no .
C2 H63 0.930 no .
C4 H4 0.930 no .
C7 H6 0.930 no .
C9 H5 0.930 no .
C11 H1 0.930 no .
C13 H2 0.930 no .
C17 H41 0.960 no .
C17 H42 0.960 no .
C17 H43 0.960 no .
C18 H35 0.960 no .
C18 H36 0.960 no .
C18 H37 0.960 no .
C19 H38 0.960 no .
C19 H39 0.960 no .
C19 H40 0.960 no .
C21 H47 0.960 no .
C21 H48 0.960 no .
C21 H49 0.960 no .
C22 H50 0.960 no .
C22 H51 0.960 no .
C22 H52 0.960 no .
C23 H44 0.960 no .
C23 H45 0.960 no .
C23 H46 0.960 no .
C25 H20 0.960 no .
C25 H21 0.960 no .
C25 H22 0.960 no .
C26 H23 0.960 no .
C26 H24 0.960 no .
C26 H25 0.960 no .
C27 H17 0.960 no .
C27 H18 0.960 no .
C27 H19 0.960 no .
C29 H32 0.960 no .
C29 H33 0.960 no .
C29 H34 0.960 no .
C30 H26 0.960 no .
C30 H27 0.960 no .
C30 H28 0.960 no .
C31 H29 0.960 no .
C31 H30 0.960 no .
C31 H31 0.960 no .
C33 H16 0.930 no .
C34 H15 0.930 no .
C35 H14 0.930 no .
C36 H13 0.930 no .
C37 H12 0.930 no .
C39 H11 0.930 no .
C40 H10 0.930 no .
C41 H9 0.930 no .
C42 H8 0.930 no .
C43 H7 0.930 no .
C44 H53 0.960 no .
C44 H54 0.960 no .
C44 H55 0.960 no .
C46 H68 0.960 no .
C46 H69 0.960 no .
C46 H70 0.960 no .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 Rh1 O2 96.57(5) yes . .
O1 Rh1 N1 82.79(5) yes . .
O1 Rh1 N2 179.04(5) yes . .
O1 Rh1 N3 91.04(5) yes . .
O1 Rh1 N4 85.91(5) yes . .
O2 Rh1 N1 178.61(5) yes . .
O2 Rh1 N2 83.22(5) yes . .
O2 Rh1 N3 94.07(5) yes . .
O2 Rh1 N4 86.79(5) yes . .
N1 Rh1 N2 97.44(5) yes . .
N1 Rh1 N3 84.72(5) yes . .
N1 Rh1 N4 94.39(5) yes . .
N2 Rh1 N3 89.91(5) yes . .
N2 Rh1 N4 93.14(5) yes . .
N3 Rh1 N4 176.91(5) yes . .
Rh1 O1 C6 111.61(9) yes . .
Rh1 O2 C15 111.63(10) yes . .
Rh1 N1 C1 112.38(10) yes . .
Rh1 N1 C7 122.48(10) yes . .
C1 N1 C7 124.92(13) yes . .
Rh1 N2 C9 122.61(11) yes . .
Rh1 N2 C10 112.27(10) yes . .
C9 N2 C10 124.99(13) yes . .
Rh1 N3 C32 118.69(10) yes . .
Rh1 N4 C38 119.80(10) yes . .
O3 N5 O4 120.25(13) yes . .
O3 N5 C8 120.71(13) yes . .
O4 N5 C8 119.04(13) yes . .
N1 C1 C2 125.32(14) yes . .
N1 C1 C6 113.22(13) yes . .
C2 C1 C6 121.46(13) yes . .
C1 C2 C3 120.45(14) yes . .
C2 C3 C4 117.51(14) yes . .
C2 C3 C16 123.56(14) yes . .
C4 C3 C16 118.91(13) yes . .
C3 C4 C5 124.59(14) yes . .
C4 C5 C6 117.19(14) yes . .
C4 C5 C20 122.20(13) yes . .
C6 C5 C20 120.60(13) yes . .
O1 C6 C1 119.47(13) yes . .
O1 C6 C5 121.81(14) yes . .
C1 C6 C5 118.72(14) yes . .
N1 C7 C8 123.61(14) yes . .
N5 C8 C7 114.92(13) yes . .
N5 C8 C9 115.40(13) yes . .
C7 C8 C9 129.64(14) yes . .
N2 C9 C8 124.09(14) yes . .
N2 C10 C11 125.00(14) yes . .
N2 C10 C15 113.44(13) yes . .
C11 C10 C15 121.40(14) yes . .
C10 C11 C12 120.36(14) yes . .
C11 C12 C13 117.64(13) yes . .
C11 C12 C24 121.89(14) yes . .
C13 C12 C24 120.22(14) yes . .
C12 C13 C14 124.35(15) yes . .
C13 C14 C15 117.46(14) yes . .
C13 C14 C28 122.32(14) yes . .
C15 C14 C28 120.12(13) yes . .
O2 C15 C10 119.36(13) yes . .
O2 C15 C14 121.84(14) yes . .
C10 C15 C14 118.78(13) yes . .
C3 C16 C17 109.10(14) yes . .
C3 C16 C18 111.73(14) yes . .
C3 C16 C19 110.70(14) yes . .
C17 C16 C18 107.97(15) yes . .
C17 C16 C19 108.83(15) yes . .
C18 C16 C19 108.44(17) yes . .
C5 C20 C21 110.91(12) yes . .
C5 C20 C22 111.58(13) yes . .
C5 C20 C23 109.29(13) yes . .
C21 C20 C22 107.61(13) yes . .
C21 C20 C23 109.18(13) yes . .
C22 C20 C23 108.20(13) yes . .
C12 C24 C25 111.60(13) yes . .
C12 C24 C26 112.09(14) yes . .
C12 C24 C27 107.53(13) yes . .
C25 C24 C26 107.70(13) yes . .
C25 C24 C27 108.80(15) yes . .
C26 C24 C27 109.05(14) yes . .
C14 C28 C29 110.34(13) yes . .
C14 C28 C30 109.44(14) yes . .
C14 C28 C31 111.74(13) yes . .
C29 C28 C30 109.81(14) yes . .
C29 C28 C31 107.45(14) yes . .
C30 C28 C31 108.00(13) yes . .
C34 C33 C32 119.46(17) yes . .
C33 C34 C35 120.85(18) yes . .
C34 C35 C36 119.5(2) yes . .
C35 C36 C37 120.43(18) yes . .
C36 C37 C32 119.15(17) yes . .
N3 C32 C33 119.53(14) yes . .
N3 C32 C37 119.88(14) yes . .
C33 C32 C37 120.59(16) yes . .
N4 C38 C39 119.92(16) yes . .
N4 C38 C43 119.61(14) yes . .
C39 C38 C43 120.39(16) yes . .
C38 C39 C40 119.28(19) yes . .
C39 C40 C41 120.53(18) yes . .
C40 C41 C42 119.8(2) yes . .
C41 C42 C43 120.58(19) yes . .
C38 C43 C42 119.44(17) yes . .
O5 C45 C44 121.0(2) yes . .
O5 C45 C46 121.7(2) yes . .
C44 C45 C46 117.32(19) yes . .
Rh1 N3 H58 125.386 no . .
Rh1 N3 H59 125.210 no . .
C32 N3 H58 90.441 no . .
C32 N3 H59 89.935 no . .
H58 N3 H59 97.322 no . .
Rh1 N4 H3 125.217 no . .
Rh1 N4 H57 125.212 no . .
C38 N4 H3 89.689 no . .
C38 N4 H57 89.548 no . .
H3 N4 H57 97.292 no . .
C1 C2 H63 119.698 no . .
C3 C2 H63 119.854 no . .
C3 C4 H4 117.768 no . .
C5 C4 H4 117.646 no . .
N1 C7 H6 118.012 no . .
C8 C7 H6 118.374 no . .
N2 C9 H5 117.871 no . .
C8 C9 H5 118.038 no . .
C10 C11 H1 119.713 no . .
C12 C11 H1 119.929 no . .
C12 C13 H2 117.779 no . .
C14 C13 H2 117.875 no . .
C16 C17 H41 109.832 no . .
C16 C17 H42 109.382 no . .
C16 C17 H43 109.293 no . .
H41 C17 H42 109.440 no . .
H41 C17 H43 109.429 no . .
H42 C17 H43 109.451 no . .
C16 C18 H35 109.169 no . .
C16 C18 H36 109.794 no . .
C16 C18 H37 109.529 no . .
H35 C18 H36 109.438 no . .
H35 C18 H37 109.443 no . .
H36 C18 H37 109.454 no . .
C16 C19 H38 109.081 no . .
C16 C19 H39 109.952 no . .
C16 C19 H40 109.476 no . .
H38 C19 H39 109.438 no . .
H38 C19 H40 109.448 no . .
H39 C19 H40 109.431 no . .
C20 C21 H47 109.457 no . .
C20 C21 H48 109.546 no . .
C20 C21 H49 109.493 no . .
H47 C21 H48 109.446 no . .
H47 C21 H49 109.443 no . .
H48 C21 H49 109.442 no . .
C20 C22 H50 109.478 no . .
C20 C22 H51 109.572 no . .
C20 C22 H52 109.451 no . .
H50 C22 H51 109.442 no . .
H50 C22 H52 109.441 no . .
H51 C22 H52 109.442 no . .
C20 C23 H44 109.314 no . .
C20 C23 H45 109.738 no . .
C20 C23 H46 109.451 no . .
H44 C23 H45 109.439 no . .
H44 C23 H46 109.450 no . .
H45 C23 H46 109.434 no . .
C24 C25 H20 109.236 no . .
C24 C25 H21 109.638 no . .
C24 C25 H22 109.624 no . .
H20 C25 H21 109.447 no . .
H20 C25 H22 109.440 no . .
H21 C25 H22 109.442 no . .
C24 C26 H23 109.634 no . .
C24 C26 H24 109.641 no . .
C24 C26 H25 109.217 no . .
H23 C26 H24 109.441 no . .
H23 C26 H25 109.457 no . .
H24 C26 H25 109.436 no . .
C24 C27 H17 109.555 no . .
C24 C27 H18 109.458 no . .
C24 C27 H19 109.498 no . .
H17 C27 H18 109.440 no . .
H17 C27 H19 109.442 no . .
H18 C27 H19 109.435 no . .
C28 C29 H32 109.444 no . .
C28 C29 H33 109.273 no . .
C28 C29 H34 109.778 no . .
H32 C29 H33 109.445 no . .
H32 C29 H34 109.445 no . .
H33 C29 H34 109.443 no . .
C28 C30 H26 109.208 no . .
C28 C30 H27 109.534 no . .
C28 C30 H28 109.754 no . .
H26 C30 H27 109.440 no . .
H26 C30 H28 109.441 no . .
H27 C30 H28 109.450 no . .
C28 C31 H29 109.390 no . .
C28 C31 H30 109.509 no . .
C28 C31 H31 109.599 no . .
H29 C31 H30 109.445 no . .
H29 C31 H31 109.443 no . .
H30 C31 H31 109.441 no . .
C34 C33 H16 120.545 no . .
C32 C33 H16 119.996 no . .
C33 C34 H15 119.681 no . .
C35 C34 H15 119.471 no . .
C34 C35 H14 120.416 no . .
C36 C35 H14 120.071 no . .
C35 C36 H13 119.809 no . .
C37 C36 H13 119.751 no . .
C36 C37 H12 120.628 no . .
C32 C37 H12 120.212 no . .
C38 C39 H11 120.350 no . .
C40 C39 H11 120.370 no . .
C39 C40 H10 119.873 no . .
C41 C40 H10 119.598 no . .
C40 C41 H9 119.991 no . .
C42 C41 H9 120.236 no . .
C41 C42 H8 119.640 no . .
C43 C42 H8 119.779 no . .
C38 C43 H7 120.102 no . .
C42 C43 H7 120.451 no . .
C45 C44 H53 109.640 no . .
C45 C44 H54 108.393 no . .
C45 C44 H55 110.460 no . .
H53 C44 H54 109.435 no . .
H53 C44 H55 109.449 no . .
H54 C44 H55 109.443 no . .
C45 C46 H68 109.423 no . .
C45 C46 H69 109.003 no . .
C45 C46 H70 110.072 no . .
H68 C46 H69 109.436 no . .
H68 C46 H70 109.447 no . .
H69 C46 H70 109.443 no . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
O1 Rh1 O2 C15 176.53(7) no . . . .
O2 Rh1 O1 C6 173.99(7) no . . . .
O1 Rh1 N1 C1 6.67(7) no . . . .
O1 Rh1 N1 C7 -178.49(10) no . . . .
N1 Rh1 O1 C6 -4.77(7) no . . . .
O1 Rh1 N3 C32 72.49(9) no . . . .
N3 Rh1 O1 C6 79.78(8) no . . . .
O1 Rh1 N4 C38 176.85(9) no . . . .
N4 Rh1 O1 C6 -99.72(8) no . . . .
O2 Rh1 N2 C9 178.10(11) no . . . .
O2 Rh1 N2 C10 2.01(8) no . . . .
N2 Rh1 O2 C15 -2.53(7) no . . . .
O2 Rh1 N3 C32 -24.17(9) no . . . .
N3 Rh1 O2 C15 -91.96(7) no . . . .
O2 Rh1 N4 C38 -86.32(9) no . . . .
N4 Rh1 O2 C15 91.02(7) no . . . .
N1 Rh1 N2 C9 -3.13(11) no . . . .
N1 Rh1 N2 C10 -179.21(8) no . . . .
N2 Rh1 N1 C1 -174.27(8) no . . . .
N2 Rh1 N1 C7 0.57(10) no . . . .
N1 Rh1 N3 C32 155.15(9) no . . . .
N3 Rh1 N1 C1 -85.05(8) no . . . .
N3 Rh1 N1 C7 89.79(10) no . . . .
N1 Rh1 N4 C38 94.42(9) no . . . .
N4 Rh1 N1 C1 91.97(8) no . . . .
N4 Rh1 N1 C7 -93.18(10) no . . . .
N2 Rh1 N3 C32 -107.37(9) no . . . .
N3 Rh1 N2 C9 -87.79(10) no . . . .
N3 Rh1 N2 C10 96.12(8) no . . . .
N2 Rh1 N4 C38 -3.29(9) no . . . .
N4 Rh1 N2 C9 91.72(10) no . . . .
N4 Rh1 N2 C10 -84.37(8) no . . . .
Rh1 O1 C6 C1 1.94(16) no . . . .
Rh1 O1 C6 C5 -177.64(9) no . . . .
Rh1 O2 C15 C10 2.64(16) no . . . .
Rh1 O2 C15 C14 -175.40(9) no . . . .
Rh1 N1 C1 C2 172.35(10) no . . . .
Rh1 N1 C1 C6 -7.42(14) no . . . .
Rh1 N1 C7 C8 2.0(2) no . . . .
C1 N1 C7 C8 176.19(12) no . . . .
C7 N1 C1 C2 -2.3(2) no . . . .
C7 N1 C1 C6 177.88(13) no . . . .
Rh1 N2 C9 C8 3.2(2) no . . . .
Rh1 N2 C10 C11 174.26(10) no . . . .
Rh1 N2 C10 C15 -1.21(15) no . . . .
C9 N2 C10 C11 -1.7(2) no . . . .
C9 N2 C10 C15 -177.18(13) no . . . .
C10 N2 C9 C8 178.77(12) no . . . .
Rh1 N3 C32 C33 98.25(13) no . . . .
Rh1 N3 C32 C37 -81.73(14) no . . . .
Rh1 N4 C38 C39 91.98(14) no . . . .
Rh1 N4 C38 C43 -84.92(15) no . . . .
O3 N5 C8 C7 1.2(2) no . . . .
O3 N5 C8 C9 -176.73(12) no . . . .
O4 N5 C8 C7 -179.40(11) no . . . .
O4 N5 C8 C9 2.62(19) no . . . .
N1 C1 C2 C3 178.83(12) no . . . .
N1 C1 C6 O1 3.64(19) no . . . .
N1 C1 C6 C5 -176.77(11) no . . . .
C2 C1 C6 O1 -176.14(13) no . . . .
C2 C1 C6 C5 3.4(2) no . . . .
C6 C1 C2 C3 -1.4(2) no . . . .
C1 C2 C3 C4 -1.0(2) no . . . .
C1 C2 C3 C16 177.58(12) no . . . .
C2 C3 C4 C5 1.4(2) no . . . .
C2 C3 C16 C17 -117.98(15) no . . . .
C2 C3 C16 C18 1.3(2) no . . . .
C2 C3 C16 C19 122.29(15) no . . . .
C4 C3 C16 C17 60.56(17) no . . . .
C4 C3 C16 C18 179.86(12) no . . . .
C4 C3 C16 C19 -59.17(18) no . . . .
C16 C3 C4 C5 -177.23(12) no . . . .
C3 C4 C5 C6 0.6(2) no . . . .
C3 C4 C5 C20 -178.14(13) no . . . .
C4 C5 C6 O1 176.61(13) no . . . .
C4 C5 C6 C1 -3.0(2) no . . . .
C4 C5 C20 C21 -120.66(14) no . . . .
C4 C5 C20 C22 -0.71(19) no . . . .
C4 C5 C20 C23 118.92(14) no . . . .
C6 C5 C20 C21 60.62(17) no . . . .
C6 C5 C20 C22 -179.42(12) no . . . .
C6 C5 C20 C23 -59.80(17) no . . . .
C20 C5 C6 O1 -4.6(2) no . . . .
C20 C5 C6 C1 175.81(12) no . . . .
N1 C7 C8 N5 179.37(13) no . . . .
N1 C7 C8 C9 -3.0(3) no . . . .
N5 C8 C9 N2 177.63(13) no . . . .
C7 C8 C9 N2 0.0(3) no . . . .
N2 C10 C11 C12 -175.28(12) no . . . .
N2 C10 C15 O2 -1.0(2) no . . . .
N2 C10 C15 C14 177.10(11) no . . . .
C11 C10 C15 O2 -176.65(13) no . . . .
C11 C10 C15 C14 1.4(2) no . . . .
C15 C10 C11 C12 -0.2(2) no . . . .
C10 C11 C12 C13 -1.1(2) no . . . .
C10 C11 C12 C24 173.20(12) no . . . .
C11 C12 C13 C14 1.0(2) no . . . .
C11 C12 C24 C25 29.78(19) no . . . .
C11 C12 C24 C26 150.68(13) no . . . .
C11 C12 C24 C27 -89.47(16) no . . . .
C13 C12 C24 C25 -156.11(13) no . . . .
C13 C12 C24 C26 -35.20(18) no . . . .
C13 C12 C24 C27 84.65(16) no . . . .
C24 C12 C13 C14 -173.33(12) no . . . .
C12 C13 C14 C15 0.2(2) no . . . .
C12 C13 C14 C28 176.59(13) no . . . .
C13 C14 C15 O2 176.59(13) no . . . .
C13 C14 C15 C10 -1.5(2) no . . . .
C13 C14 C28 C29 123.75(14) no . . . .
C13 C14 C28 C30 -115.31(15) no . . . .
C13 C14 C28 C31 4.3(2) no . . . .
C15 C14 C28 C29 -60.01(17) no . . . .
C15 C14 C28 C30 60.93(17) no . . . .
C15 C14 C28 C31 -179.49(12) no . . . .
C28 C14 C15 O2 0.2(2) no . . . .
C28 C14 C15 C10 -177.88(12) no . . . .
C34 C33 C32 N3 179.25(15) no . . . .
C34 C33 C32 C37 -0.8(3) no . . . .
C32 C33 C34 C35 0.5(3) no . . . .
C33 C34 C35 C36 0.3(3) no . . . .
C34 C35 C36 C37 -0.7(3) no . . . .
C35 C36 C37 C32 0.4(3) no . . . .
C36 C37 C32 N3 -179.68(15) no . . . .
C36 C37 C32 C33 0.3(3) no . . . .
N4 C38 C39 C40 -176.14(12) no . . . .
N4 C38 C43 C42 176.13(12) no . . . .
C39 C38 C43 C42 -0.7(2) no . . . .
C43 C38 C39 C40 0.7(2) no . . . .
C38 C39 C40 C41 -0.3(3) no . . . .
C39 C40 C41 C42 -0.0(3) no . . . .
C40 C41 C42 C43 0.0(3) no . . . .
C41 C42 C43 C38 0.4(3) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
Rh1 C8 3.2054(15) no . .
O1 C20 2.9220(18) no . .
O1 C21 3.015(2) no . .
O1 C23 3.047(2) no . .
O1 C37 3.365(2) no . .
O1 C32 3.4736(19) no . .
O2 C28 2.901(2) no . .
O2 C29 3.004(2) no . .
O2 C30 3.009(2) no . .
O2 C33 3.421(2) no . .
O2 C32 3.0856(19) no . .
O2 C38 3.544(2) no . .
O3 C7 2.6623(19) no . .
O3 C9 3.555(2) no . .
O4 C7 3.5577(18) no . .
O4 C9 2.6459(19) no . .
N1 C9 3.062(2) no . .
N2 C7 3.064(2) no . .
N2 C38 3.004(2) no . .
N2 C39 3.475(2) no . .
N2 C43 3.426(2) no . .
N3 C1 3.321(2) no . .
N3 C6 3.386(2) no . .
N3 C7 3.429(2) no . .
N3 C9 3.542(2) no . .
N4 C6 3.509(2) no . .
N4 C10 3.532(2) no . .
N4 C15 3.414(2) no . .
C1 C4 2.744(2) no . .
C2 C5 2.838(2) no . .
C2 C7 2.988(2) no . .
C2 C17 3.590(2) no . .
C2 C18 2.882(3) no . .
C3 C6 2.840(2) no . .
C4 C17 3.047(2) no . .
C4 C19 3.064(3) no . .
C4 C22 2.853(2) no . .
C4 C23 3.586(2) no . .
C6 C21 3.124(2) no . .
C6 C23 3.083(2) no . .
C8 C43 3.497(2) no . .
C9 C11 2.980(2) no . .
C9 C38 3.462(2) no . .
C9 C43 3.349(2) no . .
C10 C13 2.743(2) no . .
C10 C38 3.384(2) no . .
C10 C39 3.264(2) no . .
C11 C14 2.832(2) no . .
C11 C25 2.924(2) no . .
C11 C27 3.312(2) no . .
C12 C15 2.838(2) no . .
C13 C26 2.942(2) no . .
C13 C27 3.261(3) no . .
C13 C30 3.566(2) no . .
C13 C31 2.860(3) no . .
C15 C29 3.088(2) no . .
C15 C30 3.081(2) no . .
C15 C39 3.331(2) no . .
C33 C36 2.762(3) no . .
C34 C37 2.765(3) no . .
C35 C32 2.763(3) no . .
C38 C41 2.772(3) no . .
C39 C42 2.769(3) no . .
C40 C43 2.770(3) no . .
O3 N2 3.5428(18) no . 3_655
O3 C9 3.378(2) no . 3_655
O3 C46 3.296(3) no . 3_755
O4 N2 3.5416(18) no . 3_655
O4 N3 2.8966(17) no . 3_655
O4 C8 3.2433(19) no . 3_655
O4 C9 3.2394(19) no . 3_655
O4 C30 3.328(2) no . 4_565
O5 N1 3.496(2) no . .
O5 N4 2.869(2) no . .
O5 C1 3.372(2) no . .
O5 C6 3.493(3) no . .
O5 C38 3.486(2) no . .
O5 C43 3.414(3) no . .
N1 O5 3.496(2) no . .
N2 O3 3.5428(18) no . 3_655
N2 O4 3.5416(18) no . 3_655
N3 O4 2.8966(17) no . 3_655
N4 O5 2.869(2) no . .
N5 C8 3.531(2) no . 3_655
N5 C9 3.218(2) no . 3_655
C1 O5 3.372(2) no . .
C1 C45 3.511(3) no . .
C2 C46 3.429(3) no . .
C6 O5 3.493(3) no . .
C8 O4 3.2433(19) no . 3_655
C8 N5 3.531(2) no . 3_655
C9 O3 3.378(2) no . 3_655
C9 O4 3.2394(19) no . 3_655
C9 N5 3.218(2) no . 3_655
C30 O4 3.328(2) no . 4_566
C38 O5 3.486(2) no . .
C43 O5 3.414(3) no . .
C45 C1 3.511(3) no . .
C46 O3 3.296(3) no . 3_755
C46 C2 3.429(3) no . .
O1 H3 3.1371 no . .
O1 H12 2.8545 no . .
O1 H45 3.5999 no . .
O1 H46 2.3825 no . .
O1 H47 3.4893 no . .
O1 H49 2.3578 no . .
O1 H57 3.0871 no . .
O1 H59 3.0745 no . .
O2 H3 2.8696 no . .
O2 H11 3.1895 no . .
O2 H16 3.5086 no . .
O2 H26 2.3441 no . .
O2 H27 3.5280 no . .
O2 H32 3.4627 no . .
O2 H33 2.3550 no . .
O2 H58 3.5196 no . .
O3 H6 2.3098 no . .
O4 H5 2.2838 no . .
O5 H53 2.6255 no . .
O5 H54 3.1022 no . .
O5 H55 2.6312 no . .
O5 H68 2.9422 no . .
O5 H69 2.9800 no . .
O5 H70 2.4552 no . .
N1 H7 3.4025 no . .
N1 H57 3.0648 no . .
N1 H58 3.2668 no . .
N1 H59 2.8787 no . .
N1 H63 2.7056 no . .
N2 H1 2.7051 no . .
N2 H58 2.9020 no . .
N3 H12 2.6049 no . .
N3 H16 2.6000 no . .
N4 H7 2.6107 no . .
N4 H11 2.6253 no . .
N5 H5 2.5103 no . .
N5 H6 2.5082 no . .
C1 H6 2.5930 no . .
C1 H57 3.5446 no . .
C1 H59 3.0959 no . .
C2 H4 3.2207 no . .
C2 H6 2.6799 no . .
C2 H35 2.8401 no . .
C2 H37 2.7218 no . .
C2 H40 3.5623 no . .
C2 H43 3.4579 no . .
C3 H35 2.7497 no . .
C3 H36 3.3622 no . .
C3 H37 2.6939 no . .
C3 H38 2.7156 no . .
C3 H39 3.3552 no . .
C3 H40 2.6930 no . .
C3 H41 3.3368 no . .
C3 H42 2.7267 no . .
C3 H43 2.6330 no . .
C4 H38 2.7801 no . .
C4 H40 3.2917 no . .
C4 H42 2.7964 no . .
C4 H43 3.2220 no . .
C4 H45 3.5322 no . .
C4 H47 3.5579 no . .
C4 H50 2.7322 no . .
C4 H52 2.7719 no . .
C4 H63 3.2371 no . .
C5 H44 3.3342 no . .
C5 H45 2.7317 no . .
C5 H46 2.6382 no . .
C5 H47 2.7267 no . .
C5 H48 3.3585 no . .
C5 H49 2.7031 no . .
C5 H50 2.7166 no . .
C5 H51 3.3647 no . .
C5 H52 2.7342 no . .
C6 H4 3.2369 no . .
C6 H12 3.2717 no . .
C6 H45 3.4009 no . .
C6 H46 2.7314 no . .
C6 H47 3.3942 no . .
C6 H49 2.8206 no . .
C6 H57 3.4813 no . .
C6 H59 3.2015 no . .
C6 H63 3.2914 no . .
C7 H5 3.3698 no . .
C7 H7 3.2336 no . .
C7 H59 3.5799 no . .
C7 H63 2.7481 no . .
C8 H7 3.1712 no . .
C9 H1 2.7422 no . .
C9 H6 3.3718 no . .
C9 H7 3.4085 no . .
C9 H58 3.3734 no . .
C10 H5 2.5816 no . .
C10 H11 3.2652 no . .
C10 H16 3.4591 no . .
C10 H58 3.5655 no . .
C11 H2 3.2169 no . .
C11 H5 2.6630 no . .
C11 H17 3.5723 no . .
C11 H18 3.1207 no . .
C11 H20 2.6743 no . .
C11 H21 3.0198 no . .
C12 H17 2.6116 no . .
C12 H18 2.6935 no . .
C12 H19 3.3177 no . .
C12 H20 2.7180 no . .
C12 H21 2.7356 no . .
C12 H22 3.3669 no . .
C12 H23 3.3714 no . .
C12 H24 2.7147 no . .
C12 H25 2.7560 no . .
C13 H1 3.2328 no . .
C13 H17 2.9732 no . .
C13 H24 3.0220 no . .
C13 H25 2.7131 no . .
C13 H27 3.4764 no . .
C13 H30 2.6912 no . .
C13 H31 2.8359 no . .
C13 H32 3.5657 no . .
C14 H11 3.2891 no . .
C14 H26 2.6574 no . .
C14 H27 2.7108 no . .
C14 H28 3.3395 no . .
C14 H29 3.3635 no . .
C14 H30 2.7045 no . .
C14 H31 2.7591 no . .
C14 H32 2.6905 no . .
C14 H33 2.7010 no . .
C14 H34 3.3467 no . .
C15 H1 3.2909 no . .
C15 H2 3.2368 no . .
C15 H3 3.4882 no . .
C15 H11 2.9475 no . .
C15 H16 3.3802 no . .
C15 H26 2.7503 no . .
C15 H27 3.3714 no . .
C15 H32 3.3253 no . .
C15 H33 2.7970 no . .
C16 H4 2.6395 no . .
C16 H63 2.7390 no . .
C17 H4 2.8799 no . .
C17 H35 3.3159 no . .
C17 H36 2.6279 no . .
C17 H37 2.6873 no . .
C17 H38 2.6541 no . .
C17 H39 2.6943 no . .
C17 H40 3.3317 no . .
C18 H38 3.3157 no . .
C18 H39 2.6330 no . .
C18 H40 2.6985 no . .
C18 H41 2.6036 no . .
C18 H42 3.3133 no . .
C18 H43 2.7145 no . .
C18 H63 2.5175 no . .
C19 H4 2.8469 no . .
C19 H35 2.6418 no . .
C19 H36 2.6781 no . .
C19 H37 3.3208 no . .
C19 H41 2.7201 no . .
C19 H42 2.6350 no . .
C19 H43 3.3279 no . .
C20 H4 2.6802 no . .
C21 H12 2.8978 no . .
C21 H44 2.6203 no . .
C21 H45 3.3310 no . .
C21 H46 2.7337 no . .
C21 H50 3.3143 no . .
C21 H51 2.6443 no . .
C21 H52 2.6524 no . .
C22 H4 2.4377 no . .
C22 H44 2.6891 no . .
C22 H45 2.6282 no . .
C22 H46 3.3178 no . .
C22 H47 2.6530 no . .
C22 H48 2.6444 no . .
C22 H49 3.3141 no . .
C23 H47 3.3316 no . .
C23 H48 2.6632 no . .
C23 H49 2.6942 no . .
C23 H50 2.6690 no . .
C23 H51 2.6475 no . .
C23 H52 3.3186 no . .
C24 H1 2.7112 no . .
C24 H2 2.6658 no . .
C25 H1 2.5912 no . .
C25 H17 3.3281 no . .
C25 H18 2.6386 no . .
C25 H19 2.7052 no . .
C25 H23 2.6046 no . .
C25 H24 2.7010 no . .
C25 H25 3.3100 no . .
C26 H2 2.5864 no . .
C26 H17 2.7320 no . .
C26 H18 3.3280 no . .
C26 H19 2.6244 no . .
C26 H20 3.3122 no . .
C26 H21 2.6711 no . .
C26 H22 2.6326 no . .
C27 H1 3.4109 no . .
C27 H2 3.2896 no . .
C27 H10 3.4990 no . .
C27 H20 2.6633 no . .
C27 H21 3.3301 no . .
C27 H22 2.6772 no . .
C27 H23 2.7095 no . .
C27 H24 3.3317 no . .
C27 H25 2.6405 no . .
C28 H2 2.6871 no . .
C29 H26 2.7226 no . .
C29 H27 3.3395 no . .
C29 H28 2.6615 no . .
C29 H29 2.6659 no . .
C29 H30 3.3130 no . .
C29 H31 2.6295 no . .
C30 H11 3.2203 no . .
C30 H29 2.6291 no . .
C30 H30 2.6933 no . .
C30 H31 3.3246 no . .
C30 H32 3.3411 no . .
C30 H33 2.6868 no . .
C30 H34 2.6949 no . .
C31 H2 2.4505 no . .
C31 H26 3.3229 no . .
C31 H27 2.6515 no . .
C31 H28 2.6767 no . .
C31 H32 2.6683 no . .
C31 H33 3.3124 no . .
C31 H34 2.6281 no . .
C33 H12 3.2407 no . .
C33 H14 3.2315 no . .
C33 H32 3.4862 no . .
C33 H33 3.3037 no . .
C33 H58 2.2332 no . .
C33 H59 2.9032 no . .
C34 H13 3.2215 no . .
C34 H32 3.1040 no . .
C34 H33 3.2901 no . .
C34 H58 3.5685 no . .
C35 H12 3.2480 no . .
C35 H16 3.2319 no . .
C35 H32 3.4975 no . .
C35 H33 3.4076 no . .
C36 H15 3.2210 no . .
C36 H33 3.5218 no . .
C36 H49 3.5797 no . .
C37 H14 3.2454 no . .
C37 H16 3.2386 no . .
C37 H33 3.5454 no . .
C37 H47 3.5171 no . .
C37 H49 2.9670 no . .
C37 H58 2.9795 no . .
C37 H59 2.3214 no . .
C32 H13 3.2274 no . .
C32 H15 3.2249 no . .
C32 H33 3.4358 no . .
C38 H8 3.2339 no . .
C38 H10 3.2405 no . .
C39 H3 2.2744 no . .
C39 H7 3.2441 no . .
C39 H9 3.2435 no . .
C39 H57 2.9437 no . .
C40 H8 3.2215 no . .
C40 H18 3.4145 no . .
C41 H7 3.2445 no . .
C41 H11 3.2434 no . .
C42 H10 3.2218 no . .
C43 H3 2.9692 no . .
C43 H9 3.2447 no . .
C43 H11 3.2450 no . .
C43 H57 2.3056 no . .
C44 H68 2.7700 no . .
C44 H69 2.7092 no . .
C44 H70 3.3362 no . .
C46 H53 3.1465 no . .
C46 H54 2.4992 no . .
C46 H55 3.1578 no . .
H1 H5 2.1618 no . .
H1 H18 3.0593 no . .
H1 H20 2.0934 no . .
H1 H21 2.7099 no . .
H1 H22 3.4986 no . .
H2 H17 2.8767 no . .
H2 H23 3.4953 no . .
H2 H24 2.7185 no . .
H2 H25 2.1023 no . .
H2 H27 3.5843 no . .
H2 H29 3.3949 no . .
H2 H30 2.1415 no . .
H2 H31 2.3228 no . .
H3 H7 3.2860 no . .
H3 H11 2.1748 no . .
H3 H26 3.0555 no . .
H3 H46 3.5492 no . .
H4 H38 2.3067 no . .
H4 H40 3.2358 no . .
H4 H42 2.3732 no . .
H4 H43 3.2400 no . .
H4 H50 2.1968 no . .
H4 H51 3.3847 no . .
H4 H52 2.2359 no . .
H6 H63 2.1798 no . .
H7 H8 2.3230 no . .
H7 H57 2.2264 no . .
H8 H9 2.3080 no . .
H9 H10 2.3006 no . .
H10 H11 2.3269 no . .
H10 H17 3.1378 no . .
H10 H18 2.9676 no . .
H11 H26 2.8482 no . .
H11 H27 2.7952 no . .
H11 H57 3.2506 no . .
H12 H13 2.3249 no . .
H12 H47 2.6836 no . .
H12 H48 3.5743 no . .
H12 H49 2.2776 no . .
H12 H58 3.3147 no . .
H12 H59 2.2754 no . .
H13 H14 2.3127 no . .
H13 H49 3.4258 no . .
H14 H15 2.3026 no . .
H15 H16 2.3098 no . .
H15 H32 3.0928 no . .
H16 H58 2.1171 no . .
H16 H59 3.2011 no . .
H17 H20 3.5244 no . .
H17 H22 3.5678 no . .
H17 H23 3.0727 no . .
H17 H24 3.5788 no . .
H17 H25 2.5238 no . .
H18 H20 2.4468 no . .
H18 H21 3.5220 no . .
H18 H22 2.9003 no . .
H18 H23 3.5483 no . .
H18 H25 3.5446 no . .
H19 H20 2.9815 no . .
H19 H21 3.5776 no . .
H19 H22 2.5330 no . .
H19 H23 2.4824 no . .
H19 H24 3.5272 no . .
H19 H25 2.8174 no . .
H20 H23 3.4855 no . .
H20 H24 3.5771 no . .
H21 H23 2.8800 no . .
H21 H24 2.5410 no . .
H21 H25 3.5649 no . .
H22 H23 2.3965 no . .
H22 H24 2.9650 no . .
H22 H25 3.4906 no . .
H26 H29 3.5194 no . .
H26 H30 3.5580 no . .
H26 H32 3.5876 no . .
H26 H33 2.5463 no . .
H26 H34 3.0158 no . .
H27 H29 2.8675 no . .
H27 H30 2.5002 no . .
H27 H31 3.5466 no . .
H27 H33 3.5753 no . .
H27 H34 3.5523 no . .
H28 H29 2.4587 no . .
H28 H30 2.9951 no . .
H28 H31 3.5376 no . .
H28 H32 3.5457 no . .
H28 H33 2.9130 no . .
H28 H34 2.4896 no . .
H29 H32 2.9745 no . .
H29 H33 3.5301 no . .
H29 H34 2.4591 no . .
H30 H32 3.5334 no . .
H30 H34 3.5217 no . .
H31 H32 2.4631 no . .
H31 H33 3.5231 no . .
H31 H34 2.8572 no . .
H35 H38 3.5354 no . .
H35 H39 2.8598 no . .
H35 H40 2.4991 no . .
H35 H41 3.4813 no . .
H35 H43 3.5922 no . .
H35 H63 2.3553 no . .
H36 H38 3.5326 no . .
H36 H39 2.4677 no . .
H36 H40 3.0077 no . .
H36 H41 2.3857 no . .
H36 H42 3.4829 no . .
H36 H43 2.9683 no . .
H36 H63 3.4630 no . .
H37 H39 3.5266 no . .
H37 H40 3.5603 no . .
H37 H41 2.8894 no . .
H37 H42 3.5815 no . .
H37 H43 2.5681 no . .
H37 H63 2.2261 no . .
H38 H41 2.9823 no . .
H38 H42 2.4304 no . .
H38 H43 3.5118 no . .
H39 H41 2.5646 no . .
H39 H42 2.9119 no . .
H39 H43 3.5840 no . .
H40 H41 3.5955 no . .
H40 H42 3.5141 no . .
H44 H47 3.5024 no . .
H44 H48 2.4233 no . .
H44 H49 2.8887 no . .
H44 H50 2.9910 no . .
H44 H51 2.4968 no . .
H44 H52 3.5537 no . .
H45 H48 3.5144 no . .
H45 H49 3.5904 no . .
H45 H50 2.4548 no . .
H45 H51 2.8648 no . .
H45 H52 3.5195 no . .
H46 H48 3.0082 no . .
H46 H49 2.5778 no . .
H46 H50 3.5281 no . .
H46 H51 3.5422 no . .
H47 H50 3.5340 no . .
H47 H51 2.9171 no . .
H47 H52 2.4689 no . .
H48 H50 3.5235 no . .
H48 H51 2.4511 no . .
H48 H52 2.9167 no . .
H49 H51 3.5233 no . .
H49 H52 3.5334 no . .
H53 H68 3.5665 no . .
H53 H69 3.1461 no . .
H54 H68 2.5552 no . .
H54 H69 2.4595 no . .
H54 H70 3.4286 no . .
H55 H68 3.2002 no . .
H55 H69 3.5094 no . .
O3 H1 3.4044 no . 3_655
O3 H5 3.1916 no . 3_655
O3 H16 2.9827 no . 3_655
O3 H40 3.0135 no . 3_755
O3 H54 2.7293 no . 3_755
O3 H58 3.1051 no . 3_655
O3 H68 2.7432 no . 3_755
O3 H69 3.0366 no . 3_755
O4 H5 3.5347 no . 3_655
O4 H16 3.3373 no . 3_655
O4 H27 3.2586 no . 4_565
O4 H28 2.5719 no . 4_565
O4 H29 3.2483 no . 4_565
O4 H58 2.0604 no . 3_655
O4 H59 3.0577 no . 3_655
O5 H3 3.2520 no . .
O5 H7 2.8537 no . .
O5 H24 2.7799 no . 1_655
O5 H41 3.4036 no . 2_755
O5 H42 3.5322 no . 2_755
O5 H57 1.9484 no . .
N1 H70 3.5671 no . .
N3 H27 3.3637 no . 2_645
N3 H29 3.5443 no . 2_645
N3 H30 3.0912 no . 2_645
N4 H41 3.1432 no . 2_755
N4 H42 3.4425 no . 2_755
N5 H5 3.1672 no . 3_655
N5 H16 3.5857 no . 3_655
N5 H28 3.4776 no . 4_565
N5 H40 3.4652 no . 3_755
N5 H58 2.9444 no . 3_655
C1 H30 3.4637 no . 2_645
C1 H69 3.4696 no . .
C1 H70 3.5670 no . .
C2 H29 3.5445 no . 2_645
C2 H30 3.5563 no . 2_645
C2 H31 3.4501 no . 2_645
C2 H69 2.8472 no . .
C2 H70 3.4324 no . .
C3 H69 3.1776 no . .
C4 H15 3.5943 no . 1_655
C4 H25 3.5035 no . 2_645
C4 H53 3.1988 no . .
C5 H53 3.2039 no . .
C7 H70 3.3820 no . .
C8 H5 3.5476 no . 3_655
C11 H55 3.4330 no . 1_455
C12 H55 2.9822 no . 1_455
C13 H55 2.8312 no . 1_455
C14 H55 3.2197 no . 1_455
C17 H3 3.0403 no . 2_745
C17 H24 3.4883 no . 2_645
C17 H46 3.3641 no . 2_745
C17 H57 3.3954 no . 2_745
C18 H8 3.4206 no . 3_755
C18 H21 3.2253 no . 3_655
C18 H22 3.2104 no . 3_655
C18 H44 3.5585 no . 2_745
C18 H69 3.5534 no . .
C18 H70 3.3982 no . 3_755
C19 H16 3.5314 no . 1_655
C19 H26 3.5281 no . 2_745
C19 H27 3.5611 no . 2_745
C19 H69 3.5987 no . .
C21 H9 3.4747 no . 4_566
C21 H51 3.3544 no . 3_756
C22 H15 3.3182 no . 1_655
C22 H19 3.1842 no . 4_666
C22 H48 3.3428 no . 3_756
C22 H51 3.1378 no . 3_756
C22 H52 3.4398 no . 3_756
C23 H22 3.2102 no . 4_666
C23 H36 3.3185 no . 2_755
C23 H41 3.1683 no . 2_755
C23 H53 3.2929 no . .
C25 H34 3.4614 no . 4_565
C25 H37 2.8260 no . 3_655
C25 H44 3.5011 no . 4_465
C25 H68 3.3638 no . 1_455
C26 H42 3.4474 no . 2_655
C26 H47 3.4852 no . 2_655
C26 H52 3.4403 no . 2_655
C26 H55 3.5981 no . 1_455
C27 H14 2.9886 no . 4_565
C27 H34 3.5558 no . 4_565
C27 H47 3.2445 no . 2_655
C27 H51 3.4960 no . 4_465
C29 H9 3.3298 no . 4_566
C29 H18 3.2278 no . 4_566
C29 H20 3.1987 no . 4_566
C30 H39 3.0301 no . 2_755
C30 H58 3.5412 no . 2_655
C30 H59 3.4067 no . 2_655
C31 H20 3.4195 no . 4_566
C31 H59 2.8649 no . 2_655
C33 H27 3.5800 no . 2_645
C33 H38 3.3466 no . 1_455
C33 H40 3.4734 no . 1_455
C33 H53 3.5798 no . 1_455
C33 H54 3.0641 no . 1_455
C34 H38 3.1696 no . 1_455
C34 H50 3.1071 no . 1_455
C34 H53 3.3395 no . 1_455
C34 H54 3.4509 no . 1_455
C35 H10 3.1151 no . 2_645
C35 H13 3.5002 no . 3_656
C35 H18 3.2874 no . 4_566
C35 H19 3.3122 no . 4_566
C35 H50 3.3894 no . 1_455
C36 H9 3.2792 no . 4_566
C36 H10 2.9361 no . 2_645
C36 H13 3.3267 no . 3_656
C36 H17 3.4181 no . 2_645
C37 H9 3.5466 no . 4_566
C37 H17 3.4708 no . 2_645
C32 H27 3.2487 no . 2_645
C32 H30 3.5938 no . 2_645
C41 H33 3.4225 no . 4_565
C41 H34 3.3554 no . 4_565
C41 H48 3.3695 no . 4_565
C41 H49 3.3830 no . 4_565
C42 H28 3.5418 no . 4_565
C42 H36 3.2885 no . 3_755
C44 H15 3.2000 no . 1_655
C44 H16 2.9933 no . 1_655
C44 H24 3.4512 no . 1_655
C44 H40 3.5520 no . .
C44 H45 3.3753 no . .
C45 H21 3.2594 no . 1_655
C45 H24 3.0924 no . 1_655
C45 H57 3.1345 no . .
C46 H6 3.3973 no . 3_755
C46 H21 3.0966 no . 1_655
C46 H35 3.2491 no . 3_755
C46 H63 3.3727 no . .
C46 H69 3.5823 no . 3_755
C46 H70 3.4379 no . 3_755
H1 O3 3.4044 no . 3_655
H1 H29 3.4950 no . 4_565
H1 H34 3.1080 no . 4_565
H2 H43 3.3164 no . 2_655
H2 H55 3.0596 no . 1_455
H3 O5 3.2520 no . .
H3 C17 3.0403 no . 2_755
H3 H38 3.4827 no . 2_755
H3 H39 3.2113 no . 2_755
H3 H41 2.4772 no . 2_755
H3 H42 2.7556 no . 2_755
H4 H15 3.1000 no . 1_655
H4 H25 3.3963 no . 2_645
H4 H53 3.4240 no . .
H5 O3 3.1916 no . 3_655
H5 O4 3.5347 no . 3_655
H5 N5 3.1672 no . 3_655
H5 C8 3.5476 no . 3_655
H5 H28 3.2802 no . 4_565
H5 H29 3.4575 no . 4_565
H6 C46 3.3973 no . 3_755
H6 H68 2.7015 no . 3_755
H6 H69 3.3273 no . 3_755
H6 H70 3.0572 no . .
H7 O5 2.8537 no . .
H7 H35 3.1740 no . 3_755
H7 H36 3.1975 no . 3_755
H7 H70 3.0464 no . .
H8 C18 3.4206 no . 3_755
H8 H26 3.2012 no . 4_565
H8 H28 3.1264 no . 4_565
H8 H35 3.5100 no . 3_755
H8 H36 2.5747 no . 3_755
H8 H39 3.1008 no . 3_755
H8 H44 3.4661 no . 4_565
H8 H46 3.5512 no . 4_565
H9 C21 3.4747 no . 4_565
H9 C29 3.3298 no . 4_565
H9 C36 3.2792 no . 4_565
H9 C37 3.5466 no . 4_565
H9 H13 3.1094 no . 4_565
H9 H33 2.7381 no . 4_565
H9 H34 3.0399 no . 4_565
H9 H48 3.2365 no . 4_565
H9 H49 2.8467 no . 4_565
H10 C35 3.1151 no . 2_655
H10 C36 2.9361 no . 2_655
H10 H13 2.7583 no . 2_655
H10 H13 3.1673 no . 4_565
H10 H14 3.0416 no . 2_655
H11 H38 3.3669 no . 2_755
H11 H39 3.5475 no . 2_755
H12 H17 3.0184 no . 2_645
H12 H30 3.2533 no . 2_645
H13 C35 3.5002 no . 3_656
H13 C36 3.3267 no . 3_656
H13 H9 3.1094 no . 4_566
H13 H10 2.7583 no . 2_645
H13 H10 3.1673 no . 4_566
H13 H13 2.6130 no . 3_656
H13 H14 2.9703 no . 3_656
H13 H17 2.9283 no . 2_645
H14 C27 2.9886 no . 4_566
H14 H10 3.0416 no . 2_645
H14 H13 2.9703 no . 3_656
H14 H17 3.0688 no . 4_566
H14 H18 2.8196 no . 4_566
H14 H19 2.5872 no . 4_566
H14 H50 2.9498 no . 1_455
H15 C4 3.5943 no . 1_455
H15 C22 3.3182 no . 1_455
H15 C44 3.2000 no . 1_455
H15 H4 3.1000 no . 1_455
H15 H19 3.5812 no . 4_566
H15 H38 2.9441 no . 1_455
H15 H40 3.5583 no . 1_455
H15 H45 3.2759 no . 1_455
H15 H50 2.3615 no . 1_455
H15 H53 2.6076 no . 1_455
H15 H54 3.0564 no . 1_455
H15 H55 3.4832 no . 1_455
H16 O3 2.9827 no . 3_655
H16 O4 3.3373 no . 3_655
H16 N5 3.5857 no . 3_655
H16 C19 3.5314 no . 1_455
H16 C44 2.9933 no . 1_455
H16 H38 3.2617 no . 1_455
H16 H40 2.9798 no . 1_455
H16 H53 3.1069 no . 1_455
H16 H54 2.2747 no . 1_455
H16 H55 3.1847 no . 1_455
H17 C36 3.4181 no . 2_655
H17 C37 3.4708 no . 2_655
H17 H12 3.0184 no . 2_655
H17 H13 2.9283 no . 2_655
H17 H14 3.0688 no . 4_565
H17 H47 2.7454 no . 2_655
H18 C29 3.2278 no . 4_565
H18 C35 3.2874 no . 4_565
H18 H14 2.8196 no . 4_565
H18 H32 3.0590 no . 4_565
H18 H33 3.4560 no . 4_565
H18 H34 2.6889 no . 4_565
H19 C22 3.1842 no . 4_465
H19 C35 3.3122 no . 4_565
H19 H14 2.5872 no . 4_565
H19 H15 3.5812 no . 4_565
H19 H44 3.5322 no . 4_465
H19 H47 2.9190 no . 2_655
H19 H50 2.9125 no . 4_465
H19 H51 2.5882 no . 4_465
H20 C29 3.1987 no . 4_565
H20 C31 3.4195 no . 4_565
H20 H29 2.9289 no . 4_565
H20 H31 3.1463 no . 4_565
H20 H32 2.9965 no . 4_565
H20 H34 2.5887 no . 4_565
H20 H37 3.0158 no . 3_655
H21 C18 3.2253 no . 3_655
H21 C45 3.2594 no . 1_455
H21 C46 3.0966 no . 1_455
H21 H35 3.2597 no . 3_655
H21 H36 3.4347 no . 3_655
H21 H37 2.5326 no . 3_655
H21 H63 3.4973 no . 3_655
H21 H68 2.4316 no . 1_455
H21 H70 3.2961 no . 1_455
H22 C18 3.2104 no . 3_655
H22 C23 3.2102 no . 4_465
H22 H32 3.4979 no . 4_565
H22 H36 3.1395 no . 3_655
H22 H37 2.4820 no . 3_655
H22 H44 2.5722 no . 4_465
H22 H45 2.9865 no . 4_465
H23 H44 2.9424 no . 4_465
H23 H47 3.3522 no . 2_655
H23 H48 3.5569 no . 4_465
H23 H51 2.8394 no . 4_465
H23 H52 2.8994 no . 2_655
H24 O5 2.7799 no . 1_455
H24 C17 3.4883 no . 2_655
H24 C44 3.4512 no . 1_455
H24 C45 3.0924 no . 1_455
H24 H42 3.0014 no . 2_655
H24 H43 3.1237 no . 2_655
H24 H55 2.8808 no . 1_455
H25 C4 3.5035 no . 2_655
H25 H4 3.3963 no . 2_655
H25 H42 3.1994 no . 2_655
H25 H43 3.2294 no . 2_655
H25 H47 2.8752 no . 2_655
H25 H52 3.1012 no . 2_655
H26 C19 3.5281 no . 2_755
H26 H8 3.2012 no . 4_566
H26 H39 2.6493 no . 2_755
H27 O4 3.2586 no . 4_566
H27 N3 3.3637 no . 2_655
H27 C19 3.5611 no . 2_755
H27 C33 3.5800 no . 2_655
H27 C32 3.2487 no . 2_655
H27 H38 3.4745 no . 2_755
H27 H39 2.9490 no . 2_755
H27 H58 2.9410 no . 2_655
H27 H59 2.7701 no . 2_655
H28 O4 2.5719 no . 4_566
H28 N5 3.4776 no . 4_566
H28 C42 3.5418 no . 4_566
H28 H5 3.2802 no . 4_566
H28 H8 3.1264 no . 4_566
H28 H39 2.9845 no . 2_755
H28 H58 3.2904 no . 2_655
H28 H59 3.4374 no . 2_655
H29 O4 3.2483 no . 4_566
H29 N3 3.5443 no . 2_655
H29 C2 3.5445 no . 2_655
H29 H1 3.4950 no . 4_566
H29 H5 3.4575 no . 4_566
H29 H20 2.9289 no . 4_566
H29 H58 3.4413 no . 2_655
H29 H59 2.8137 no . 2_655
H29 H63 3.3752 no . 2_655
H30 N3 3.0912 no . 2_655
H30 C1 3.4637 no . 2_655
H30 C2 3.5563 no . 2_655
H30 C32 3.5938 no . 2_655
H30 H12 3.2533 no . 2_655
H30 H58 3.2801 no . 2_655
H30 H59 2.1406 no . 2_655
H31 C2 3.4501 no . 2_655
H31 H20 3.1463 no . 4_566
H31 H37 3.2246 no . 2_655
H31 H43 2.7641 no . 2_655
H31 H59 3.5928 no . 2_655
H31 H63 3.4398 no . 2_655
H32 H18 3.0590 no . 4_566
H32 H20 2.9965 no . 4_566
H32 H22 3.4979 no . 4_566
H32 H55 3.4239 no . 1_455
H33 C41 3.4225 no . 4_566
H33 H9 2.7381 no . 4_566
H33 H18 3.4560 no . 4_566
H34 C25 3.4614 no . 4_566
H34 C27 3.5558 no . 4_566
H34 C41 3.3554 no . 4_566
H34 H1 3.1080 no . 4_566
H34 H9 3.0399 no . 4_566
H34 H18 2.6889 no . 4_566
H34 H20 2.5887 no . 4_566
H35 C46 3.2491 no . 3_755
H35 H7 3.1740 no . 3_755
H35 H8 3.5100 no . 3_755
H35 H21 3.2597 no . 3_655
H35 H68 3.0962 no . 3_755
H35 H69 2.7894 no . .
H35 H70 2.5527 no . 3_755
H36 C23 3.3185 no . 2_745
H36 C42 3.2885 no . 3_755
H36 H7 3.1975 no . 3_755
H36 H8 2.5747 no . 3_755
H36 H21 3.4347 no . 3_655
H36 H22 3.1395 no . 3_655
H36 H44 2.8491 no . 2_745
H36 H45 3.5801 no . 2_745
H36 H46 3.0401 no . 2_745
H37 C25 2.8260 no . 3_655
H37 H20 3.0158 no . 3_655
H37 H21 2.5326 no . 3_655
H37 H22 2.4820 no . 3_655
H37 H31 3.2246 no . 2_645
H37 H44 3.4065 no . 2_745
H37 H68 3.3941 no . 3_755
H37 H70 3.5216 no . 3_755
H38 C33 3.3466 no . 1_655
H38 C34 3.1696 no . 1_655
H38 H3 3.4827 no . 2_745
H38 H11 3.3669 no . 2_745
H38 H15 2.9441 no . 1_655
H38 H16 3.2617 no . 1_655
H38 H27 3.4745 no . 2_745
H39 C30 3.0301 no . 2_745
H39 H3 3.2113 no . 2_745
H39 H8 3.1008 no . 3_755
H39 H11 3.5475 no . 2_745
H39 H26 2.6493 no . 2_745
H39 H27 2.9490 no . 2_745
H39 H28 2.9845 no . 2_745
H40 O3 3.0135 no . 3_755
H40 N5 3.4652 no . 3_755
H40 C33 3.4734 no . 1_655
H40 C44 3.5520 no . .
H40 H15 3.5583 no . 1_655
H40 H16 2.9798 no . 1_655
H40 H53 3.5171 no . .
H40 H54 2.8623 no . .
H40 H69 2.8296 no . .
H41 O5 3.4036 no . 2_745
H41 N4 3.1432 no . 2_745
H41 C23 3.1683 no . 2_745
H41 H3 2.4772 no . 2_745
H41 H44 3.4074 no . 2_745
H41 H45 3.1481 no . 2_745
H41 H46 2.5038 no . 2_745
H41 H57 2.9041 no . 2_745
H42 O5 3.5322 no . 2_745
H42 N4 3.4425 no . 2_745
H42 C26 3.4474 no . 2_645
H42 H3 2.7556 no . 2_745
H42 H24 3.0014 no . 2_645
H42 H25 3.1994 no . 2_645
H42 H57 3.0498 no . 2_745
H43 H2 3.3164 no . 2_645
H43 H24 3.1237 no . 2_645
H43 H25 3.2294 no . 2_645
H43 H31 2.7641 no . 2_645
H43 H45 3.4155 no . 2_745
H43 H46 3.4771 no . 2_745
H43 H55 3.4564 no . 2_745
H44 C18 3.5585 no . 2_755
H44 C25 3.5011 no . 4_666
H44 H8 3.4661 no . 4_566
H44 H19 3.5322 no . 4_666
H44 H22 2.5722 no . 4_666
H44 H23 2.9424 no . 4_666
H44 H36 2.8491 no . 2_755
H44 H37 3.4065 no . 2_755
H44 H41 3.4074 no . 2_755
H45 C44 3.3753 no . .
H45 H15 3.2759 no . 1_655
H45 H22 2.9865 no . 4_666
H45 H36 3.5801 no . 2_755
H45 H41 3.1481 no . 2_755
H45 H43 3.4155 no . 2_755
H45 H53 2.5278 no . .
H45 H55 3.5093 no . .
H46 C17 3.3641 no . 2_755
H46 H8 3.5512 no . 4_566
H46 H36 3.0401 no . 2_755
H46 H41 2.5038 no . 2_755
H46 H43 3.4771 no . 2_755
H46 H53 3.4579 no . .
H47 C26 3.4852 no . 2_645
H47 C27 3.2445 no . 2_645
H47 H17 2.7454 no . 2_645
H47 H19 2.9190 no . 2_645
H47 H23 3.3522 no . 2_645
H47 H25 2.8752 no . 2_645
H47 H51 2.9342 no . 3_756
H48 C22 3.3428 no . 3_756
H48 C41 3.3695 no . 4_566
H48 H9 3.2365 no . 4_566
H48 H23 3.5569 no . 4_666
H48 H50 3.5991 no . 3_756
H48 H51 3.0114 no . 3_756
H48 H52 2.9250 no . 3_756
H49 C41 3.3830 no . 4_566
H49 H9 2.8467 no . 4_566
H50 C34 3.1071 no . 1_655
H50 C35 3.3894 no . 1_655
H50 H14 2.9498 no . 1_655
H50 H15 2.3615 no . 1_655
H50 H19 2.9125 no . 4_666
H50 H48 3.5991 no . 3_756
H50 H53 3.4255 no . .
H51 C21 3.3544 no . 3_756
H51 C22 3.1378 no . 3_756
H51 C27 3.4960 no . 4_666
H51 H19 2.5882 no . 4_666
H51 H23 2.8394 no . 4_666
H51 H47 2.9342 no . 3_756
H51 H48 3.0114 no . 3_756
H51 H51 2.7706 no . 3_756
H51 H52 2.6844 no . 3_756
H52 C22 3.4398 no . 3_756
H52 C26 3.4403 no . 2_645
H52 H23 2.8994 no . 2_645
H52 H25 3.1012 no . 2_645
H52 H48 2.9250 no . 3_756
H52 H51 2.6844 no . 3_756
H52 H52 3.4131 no . 3_756
H53 C4 3.1988 no . .
H53 C5 3.2039 no . .
H53 C23 3.2929 no . .
H53 C33 3.5798 no . 1_655
H53 C34 3.3395 no . 1_655
H53 H4 3.4240 no . .
H53 H15 2.6076 no . 1_655
H53 H16 3.1069 no . 1_655
H53 H40 3.5171 no . .
H53 H45 2.5278 no . .
H53 H46 3.4579 no . .
H53 H50 3.4255 no . .
H54 O3 2.7293 no . 3_755
H54 C33 3.0641 no . 1_655
H54 C34 3.4509 no . 1_655
H54 H15 3.0564 no . 1_655
H54 H16 2.2747 no . 1_655
H54 H40 2.8623 no . .
H55 C11 3.4330 no . 1_655
H55 C12 2.9822 no . 1_655
H55 C13 2.8312 no . 1_655
H55 C14 3.2197 no . 1_655
H55 C26 3.5981 no . 1_655
H55 H2 3.0596 no . 1_655
H55 H15 3.4832 no . 1_655
H55 H16 3.1847 no . 1_655
H55 H24 2.8808 no . 1_655
H55 H32 3.4239 no . 1_655
H55 H43 3.4564 no . 2_755
H55 H45 3.5093 no . .
H57 O5 1.9484 no . .
H57 C17 3.3954 no . 2_755
H57 C45 3.1345 no . .
H57 H41 2.9041 no . 2_755
H57 H42 3.0498 no . 2_755
H58 O3 3.1051 no . 3_655
H58 O4 2.0604 no . 3_655
H58 N5 2.9444 no . 3_655
H58 C30 3.5412 no . 2_645
H58 H27 2.9410 no . 2_645
H58 H28 3.2904 no . 2_645
H58 H29 3.4413 no . 2_645
H58 H30 3.2801 no . 2_645
H59 O4 3.0577 no . 3_655
H59 C30 3.4067 no . 2_645
H59 C31 2.8649 no . 2_645
H59 H27 2.7701 no . 2_645
H59 H28 3.4374 no . 2_645
H59 H29 2.8137 no . 2_645
H59 H30 2.1406 no . 2_645
H59 H31 3.5928 no . 2_645
H63 C46 3.3727 no . .
H63 H21 3.4973 no . 3_655
H63 H29 3.3752 no . 2_645
H63 H31 3.4398 no . 2_645
H63 H68 2.9957 no . 3_755
H63 H69 2.7518 no . .
H63 H70 3.2338 no . .
H63 H70 3.4020 no . 3_755
H68 O3 2.7432 no . 3_755
H68 C25 3.3638 no . 1_655
H68 H6 2.7015 no . 3_755
H68 H21 2.4316 no . 1_655
H68 H35 3.0962 no . 3_755
H68 H37 3.3941 no . 3_755
H68 H63 2.9957 no . 3_755
H68 H70 3.5461 no . 3_755
H69 O3 3.0366 no . 3_755
H69 C1 3.4696 no . .
H69 C2 2.8472 no . .
H69 C3 3.1776 no . .
H69 C18 3.5534 no . .
H69 C19 3.5987 no . .
H69 C46 3.5823 no . 3_755
H69 H6 3.3273 no . 3_755
H69 H35 2.7894 no . .
H69 H40 2.8296 no . .
H69 H63 2.7518 no . .
H69 H69 3.5296 no . 3_755
H69 H70 2.9980 no . 3_755
H70 N1 3.5671 no . .
H70 C1 3.5670 no . .
H70 C2 3.4324 no . .
H70 C7 3.3820 no . .
H70 C18 3.3982 no . 3_755
H70 C46 3.4379 no . 3_755
H70 H6 3.0572 no . .
H70 H7 3.0464 no . .
H70 H21 3.2961 no . 1_655
H70 H35 2.5527 no . 3_755
H70 H37 3.5216 no . 3_755
H70 H63 3.2338 no . .
H70 H63 3.4020 no . 3_755
H70 H68 3.5461 no . 3_755
H70 H69 2.9980 no . 3_755
H70 H70 3.2297 no . 3_755

#==============================================================================
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N3 H58 O4 . . 3_655 2.8966(17) 0.970 2.060 143.3 no
N4 H57 O5 . . . 2.869(2) 0.970 1.948 157.6 no

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================
