# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_f2_a
_database_code_depnum_ccdc_archive 'CCDC 2158813'
loop_
_audit_author_name
_audit_author_address
'Pirudhan Karak'
;Indian Institute of Science Education and Research Bhopal
India
;
_audit_update_record             
;
2022-03-15 deposited with the CCDC.	2022-09-12 downloaded from the CCDC.
;
_audit_creation_date             2022-03-11
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C F3 O3 S), C57 H51 N5'
_chemical_formula_sum            'C59 H51 F6 N5 O6 S2'
_chemical_formula_weight         1104.16
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   22.116(7)
_cell_length_b                   17.029(5)
_cell_length_c                   16.379(8)
_cell_angle_alpha                90
_cell_angle_beta                 124.270(10)
_cell_angle_gamma                90
_cell_volume                     5098(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9981
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.67
_cell_measurement_theta_min      2.24
_shelx_estimated_absorpt_T_max   0.998
_shelx_estimated_absorpt_T_min   0.962
_exptl_absorpt_coefficient_mu    0.186
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6944
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1141 before and 0.0644 after correction.
The Ratio of minimum to maximum transmission is 0.9311.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark orange'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2296
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0702
_diffrn_reflns_av_unetI/netI     0.0376
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            58133
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.598
_diffrn_reflns_theta_min         2.229
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5069
_reflns_number_total             6474
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.638
_refine_diff_density_min         -0.391
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     428
_refine_ls_number_reflns         6474
_refine_ls_number_restraints     125
_refine_ls_R_factor_all          0.0786
_refine_ls_R_factor_gt           0.0594
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0824P)²+8.8132P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1554
_refine_ls_wR_factor_ref         0.1713
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 S001-O00M \\sim S0-O00N
 with sigma of 0.02
 S001-O00S \\sim S0-O00T
 with sigma of 0.02
 C013-O1 \\sim C0-O1A
 with sigma of 0.04
 S001-C013 \\sim S0-C0
 with sigma of 0.02
 S001-O1 \\sim S0-O1A
 with sigma of 0.02
 F00R-C013 \\sim F00S-C0
 with sigma of 0.02
 F00R-F00T \\sim F00S-F00U
 with sigma of 0.04
 O00S-O1 \\sim O00T-O1A
 with sigma of 0.04
 F00T-C013 \\sim F00U-C0
 with sigma of 0.02
 F00Y-C013 \\sim F00Z-C0
 with sigma of 0.02
 F00R-F00Y \\sim F00S-F00Z
 with sigma of 0.04
 O00S-C013 \\sim O00T-C0
 with sigma of 0.04
 F00T-F00Y \\sim F00U-F00Z
 with sigma of 0.04
 S001-F00R \\sim S0-F00S
 with sigma of 0.04
 S001-F00T \\sim S0-F00U
 with sigma of 0.04
 S001-F00Y \\sim S0-F00Z
 with sigma of 0.04
 O00M-O00S \\sim O00N-O00T
 with sigma of 0.04
 O00M-C013 \\sim O00N-C0
 with sigma of 0.04
 O00M-O1 \\sim O00N-O1A
 with sigma of 0.04
2. Rigid body (RIGU) restrains
 O00T, O00N, S0, C0, O1A, F00S, F00U, F00Z, O00S, S001, O00M, C013, O1, F00R,
 F00T, F00Y
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3. Others
 Fixed Sof: S001(0.85) O00M(0.85) F00R(0.85) O00S(0.85) F00T(0.85) F00Y(0.85)
 C013(0.85) O1(0.85) O00N(0.15) S0(0.15) O00T(0.15) C0(0.15) O1A(0.15)
 F00S(0.15) F00U(0.15) F00Z(0.15)
4.a Secondary CH2 refined with riding coordinates:
 C00O(H00D,H00E), C00W(H00F,H00G), C010(H01A,H01B), C011(H01C,H01D)
4.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C14(H14), C7(H7), C9(H9), C12(H12), C22(H22), C13(H13),
 C10(H10)
4.c Idealised Me refined as rotating group:
 C00G(H00A,H00B,H00C), C00Z(H00H,H00I,H00J), C012(H01E,H01F,H01G)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S001 S 0.24319(4) 0.46629(6) 0.58926(6) 0.0338(2) Uani 0.85 1 d D . P A 1
N3 N 0.500000 0.44411(13) 0.750000 0.0213(4) Uani 1 2 d S T P . .
N1 N 0.44547(8) 0.44581(9) 0.83909(11) 0.0208(3) Uani 1 1 d . . . . .
N2 N 0.36690(8) 0.46407(9) 0.88068(11) 0.0228(3) Uani 1 1 d . . . . .
C15 C 0.39071(10) 0.60921(12) 0.92604(13) 0.0243(4) Uani 1 1 d . . . . .
C4 C 0.49711(10) 0.58940(11) 0.87408(12) 0.0218(4) Uani 1 1 d . . . . .
C5 C 0.55857(10) 0.58286(12) 0.87031(13) 0.0240(4) Uani 1 1 d . . . . .
H5 H 0.576093 0.533396 0.869626 0.029 Uiso 1 1 calc R U . . .
C8 C 0.51172(11) 0.73343(12) 0.88212(13) 0.0256(4) Uani 1 1 d . . . . .
C16 C 0.42480(10) 0.67557(11) 0.91446(13) 0.0236(4) Uani 1 1 d . . . . .
C3 C 0.45155(10) 0.52550(11) 0.86765(13) 0.0214(4) Uani 1 1 d . . . . .
C2 C 0.40214(10) 0.53537(11) 0.89338(13) 0.0224(4) Uani 1 1 d . . . . .
C21 C 0.47217(10) 0.40395(11) 0.79113(13) 0.0218(4) Uani 1 1 d . . . . .
C17 C 0.47659(10) 0.66574(11) 0.88827(13) 0.0229(4) Uani 1 1 d . . . . .
C18 C 0.38612(10) 0.32515(12) 0.84703(14) 0.0252(4) Uani 1 1 d . . . . .
C1 C 0.39564(10) 0.40900(11) 0.85243(13) 0.0224(4) Uani 1 1 d . . . . .
C00G C 0.29663(11) 0.45798(13) 0.87183(15) 0.0286(4) Uani 1 1 d . . . . .
H00A H 0.306096 0.448314 0.935793 0.043 Uiso 1 1 calc R U . . .
H00B H 0.268366 0.415499 0.828214 0.043 Uiso 1 1 calc R U . . .
H00C H 0.269889 0.506184 0.845750 0.043 Uiso 1 1 calc R U . . .
C6 C 0.59378(10) 0.64961(12) 0.86758(13) 0.0267(4) Uani 1 1 d . . . . .
H6 H 0.634477 0.644185 0.864913 0.032 Uiso 1 1 calc R U . . .
C14 C 0.35039(11) 0.61986(13) 0.96803(14) 0.0287(4) Uani 1 1 d . . . . .
H14 H 0.331329 0.576492 0.980702 0.034 Uiso 1 1 calc R U . . .
C7 C 0.56894(11) 0.72385(12) 0.86877(14) 0.0274(4) Uani 1 1 d . . . . .
H7 H 0.590127 0.767736 0.860720 0.033 Uiso 1 1 calc R U . . .
C11 C 0.41026(11) 0.75216(12) 0.93505(14) 0.0277(4) Uani 1 1 d . . . . .
C9 C 0.48970(12) 0.81034(12) 0.89295(15) 0.0304(4) Uani 1 1 d . . . . .
H9 H 0.508844 0.854618 0.882045 0.036 Uiso 1 1 calc R U . . .
O00M O 0.22586(18) 0.42781(16) 0.6517(2) 0.0563(7) Uani 0.85 1 d D . P A 1
C12 C 0.36640(12) 0.76046(13) 0.97203(15) 0.0316(4) Uani 1 1 d . . . . .
H12 H 0.355871 0.810325 0.983976 0.038 Uiso 1 1 calc R U . . .
C00O C 0.26175(11) 0.26735(13) 0.79595(15) 0.0302(4) Uani 1 1 d . . . . .
H00D H 0.241209 0.309288 0.747464 0.036 Uiso 1 1 calc R U . . .
H00E H 0.261594 0.219692 0.763399 0.036 Uiso 1 1 calc R U . . .
C22 C 0.500000 0.28176(17) 0.750000 0.0296(6) Uani 1 2 d S T P . .
H22 H 0.500001 0.227149 0.750000 0.035 Uiso 1 2 calc R U P . .
C20 C 0.46526(10) 0.32157(11) 0.78760(14) 0.0254(4) Uani 1 1 d . . . . .
F00R F 0.18304(18) 0.58835(13) 0.4731(2) 0.0833(8) Uani 0.85 1 d D . P A 1
O00S O 0.22497(15) 0.41952(15) 0.50437(19) 0.0589(6) Uani 0.85 1 d D . P A 1
F00T F 0.10744(14) 0.5130(2) 0.4805(3) 0.0993(10) Uani 0.85 1 d D . P A 1
C13 C 0.33896(11) 0.69507(14) 0.99067(15) 0.0319(4) Uani 1 1 d . . . . .
H13 H 0.312535 0.701272 1.018664 0.038 Uiso 1 1 calc R U . . .
C10 C 0.44171(12) 0.81924(13) 0.91868(15) 0.0322(4) Uani 1 1 d . . . . .
H10 H 0.428850 0.869493 0.925898 0.039 Uiso 1 1 calc R U . . .
C00W C 0.34117(11) 0.28827(12) 0.88033(14) 0.0278(4) Uani 1 1 d . . . . .
H00F H 0.339790 0.324217 0.925202 0.033 Uiso 1 1 calc R U . . .
H00G H 0.365628 0.240799 0.916993 0.033 Uiso 1 1 calc R U . . .
C19 C 0.42448(11) 0.28149(12) 0.82036(15) 0.0274(4) Uani 1 1 d . . . . .
F00Y F 0.1792(2) 0.59053(15) 0.6004(3) 0.1103(11) Uani 0.85 1 d D . P A 1
C00Z C 0.21506(12) 0.25545(15) 0.83650(17) 0.0379(5) Uani 1 1 d . . . . .
H00H H 0.166997 0.238455 0.784237 0.057 Uiso 1 1 calc R U . . .
H00I H 0.211534 0.304064 0.863242 0.057 Uiso 1 1 calc R U . . .
H00J H 0.237210 0.216349 0.887562 0.057 Uiso 1 1 calc R U . . .
C010 C 0.42674(12) 0.19267(12) 0.82405(16) 0.0325(4) Uani 1 1 d . . . . .
H01A H 0.413520 0.175357 0.868454 0.039 Uiso 1 1 calc R U . . .
H01B H 0.476656 0.175888 0.851973 0.039 Uiso 1 1 calc R U . . .
C011 C 0.37665(14) 0.15153(15) 0.72454(18) 0.0405(5) Uani 1 1 d . . . . .
H01C H 0.387334 0.170097 0.677959 0.049 Uiso 1 1 calc R U . . .
H01D H 0.325980 0.163730 0.698210 0.049 Uiso 1 1 calc R U . . .
C012 C 0.3887(2) 0.06188(17) 0.7382(3) 0.0629(8) Uani 1 1 d . . . . .
H01E H 0.357568 0.036268 0.675518 0.094 Uiso 1 1 calc R U . . .
H01F H 0.377033 0.043583 0.783220 0.094 Uiso 1 1 calc R U . . .
H01G H 0.438870 0.050066 0.764250 0.094 Uiso 1 1 calc R U . . .
C013 C 0.1749(2) 0.5431(2) 0.5335(3) 0.0530(7) Uani 0.85 1 d D . P A 1
O1 O 0.31155(14) 0.5050(2) 0.6381(3) 0.0947(11) Uani 0.85 1 d D . P A 1
O00N O 0.2523(9) 0.4165(7) 0.6412(13) 0.056(3) Uani 0.15 1 d D . P B 2
S0 S 0.2524(3) 0.4976(3) 0.6104(3) 0.0333(10) Uani 0.15 1 d D . P B 2
O00T O 0.2677(7) 0.4971(11) 0.5358(9) 0.065(3) Uani 0.15 1 d D . P B 2
C0 C 0.1570(7) 0.5189(11) 0.5389(12) 0.064(3) Uani 0.15 1 d D . P B 2
O1A O 0.2874(6) 0.5511(6) 0.6841(7) 0.042(2) Uani 0.15 1 d D . P B 2
F00S F 0.1307(9) 0.5236(13) 0.5928(13) 0.112(4) Uani 0.15 1 d D . P B 2
F00U F 0.1487(8) 0.5907(9) 0.4990(13) 0.095(4) Uani 0.15 1 d D . P B 2
F00Z F 0.1155(6) 0.4699(9) 0.4674(10) 0.070(3) Uani 0.15 1 d D . P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S001 O00M 1.436(2) . ?
S001 O00S 1.449(3) . ?
S001 C013 1.809(3) . ?
S001 O1 1.414(3) . ?
N3 C21 1.330(2) . ?
N3 C21 1.330(2) 2_656 ?
N1 C3 1.417(2) . ?
N1 C21 1.413(2) . ?
N1 C1 1.388(2) . ?
N2 C2 1.394(2) . ?
N2 C1 1.352(2) . ?
N2 C00G 1.481(2) . ?
C15 C16 1.429(3) . ?
C15 C2 1.443(3) . ?
C15 C14 1.411(3) . ?
C4 C5 1.399(3) . ?
C4 C3 1.446(3) . ?
C4 C17 1.438(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.393(3) . ?
C8 C17 1.425(3) . ?
C8 C7 1.410(3) . ?
C8 C9 1.443(3) . ?
C16 C17 1.441(3) . ?
C16 C11 1.428(3) . ?
C3 C2 1.385(2) . ?
C21 C20 1.409(3) . ?
C18 C1 1.439(3) . ?
C18 C00W 1.514(3) . ?
C18 C19 1.372(3) . ?
C00G H00A 0.9600 . ?
C00G H00B 0.9600 . ?
C00G H00C 0.9600 . ?
C6 H6 0.9300 . ?
C6 C7 1.383(3) . ?
C14 H14 0.9300 . ?
C14 C13 1.395(3) . ?
C7 H7 0.9300 . ?
C11 C12 1.411(3) . ?
C11 C10 1.439(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.353(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.382(3) . ?
C00O H00D 0.9700 . ?
C00O H00E 0.9700 . ?
C00O C00W 1.545(3) . ?
C00O C00Z 1.523(3) . ?
C22 H22 0.9300 . ?
C22 C20 1.401(2) . ?
C22 C20 1.401(2) 2_656 ?
C20 C19 1.454(3) . ?
F00R C013 1.344(4) . ?
F00T C013 1.335(5) . ?
C13 H13 0.9300 . ?
C10 H10 0.9300 . ?
C00W H00F 0.9700 . ?
C00W H00G 0.9700 . ?
C19 C010 1.513(3) . ?
F00Y C013 1.322(5) . ?
C00Z H00H 0.9600 . ?
C00Z H00I 0.9600 . ?
C00Z H00J 0.9600 . ?
C010 H01A 0.9700 . ?
C010 H01B 0.9700 . ?
C010 C011 1.530(3) . ?
C011 H01C 0.9700 . ?
C011 H01D 0.9700 . ?
C011 C012 1.544(4) . ?
C012 H01E 0.9600 . ?
C012 H01F 0.9600 . ?
C012 H01G 0.9600 . ?
O00N S0 1.471(12) . ?
S0 O00T 1.438(11) . ?
S0 C0 1.780(13) . ?
S0 O1A 1.354(10) . ?
C0 F00S 1.304(16) . ?
C0 F00U 1.350(16) . ?
C0 F00Z 1.304(16) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O00M S001 O00S 113.00(17) . . ?
O00M S001 C013 102.00(18) . . ?
O00S S001 C013 102.17(17) . . ?
O1 S001 O00M 116.0(2) . . ?
O1 S001 O00S 115.5(2) . . ?
O1 S001 C013 105.8(2) . . ?
C21 N3 C21 118.1(2) . 2_656 ?
C21 N1 C3 132.45(15) . . ?
C1 N1 C3 108.48(15) . . ?
C1 N1 C21 118.49(16) . . ?
C2 N2 C00G 122.92(16) . . ?
C1 N2 C2 108.91(15) . . ?
C1 N2 C00G 125.98(16) . . ?
C16 C15 C2 115.10(16) . . ?
C14 C15 C16 119.23(18) . . ?
C14 C15 C2 125.67(18) . . ?
C5 C4 C3 126.25(17) . . ?
C5 C4 C17 118.79(17) . . ?
C17 C4 C3 114.94(16) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 C4 120.74(18) . . ?
C6 C5 H5 119.6 . . ?
C17 C8 C9 119.36(18) . . ?
C7 C8 C17 119.35(18) . . ?
C7 C8 C9 121.25(18) . . ?
C15 C16 C17 120.97(17) . . ?
C11 C16 C15 119.02(17) . . ?
C11 C16 C17 119.90(18) . . ?
N1 C3 C4 132.65(16) . . ?
C2 C3 N1 105.78(16) . . ?
C2 C3 C4 121.56(17) . . ?
N2 C2 C15 127.91(16) . . ?
C3 C2 N2 108.64(16) . . ?
C3 C2 C15 123.44(17) . . ?
N3 C21 N1 118.67(17) . . ?
N3 C21 C20 124.19(18) . . ?
C20 C21 N1 117.11(16) . . ?
C4 C17 C16 121.93(17) . . ?
C8 C17 C4 119.05(17) . . ?
C8 C17 C16 118.91(17) . . ?
C1 C18 C00W 119.53(17) . . ?
C19 C18 C1 117.53(17) . . ?
C19 C18 C00W 122.65(18) . . ?
N1 C1 C18 122.71(17) . . ?
N2 C1 N1 107.97(16) . . ?
N2 C1 C18 128.93(17) . . ?
N2 C00G H00A 109.5 . . ?
N2 C00G H00B 109.5 . . ?
N2 C00G H00C 109.5 . . ?
H00A C00G H00B 109.5 . . ?
H00A C00G H00C 109.5 . . ?
H00B C00G H00C 109.5 . . ?
C5 C6 H6 119.6 . . ?
C7 C6 C5 120.79(18) . . ?
C7 C6 H6 119.6 . . ?
C15 C14 H14 119.8 . . ?
C13 C14 C15 120.41(19) . . ?
C13 C14 H14 119.8 . . ?
C8 C7 H7 119.8 . . ?
C6 C7 C8 120.42(18) . . ?
C6 C7 H7 119.8 . . ?
C16 C11 C10 118.97(18) . . ?
C12 C11 C16 119.57(19) . . ?
C12 C11 C10 121.46(19) . . ?
C8 C9 H9 119.4 . . ?
C10 C9 C8 121.23(19) . . ?
C10 C9 H9 119.4 . . ?
C11 C12 H12 119.7 . . ?
C13 C12 C11 120.52(19) . . ?
C13 C12 H12 119.7 . . ?
H00D C00O H00E 108.1 . . ?
C00W C00O H00D 109.6 . . ?
C00W C00O H00E 109.6 . . ?
C00Z C00O H00D 109.6 . . ?
C00Z C00O H00E 109.6 . . ?
C00Z C00O C00W 110.42(17) . . ?
C20 C22 H22 119.0 . . ?
C20 C22 H22 119.0 2_656 . ?
C20 C22 C20 122.1(3) 2_656 . ?
C21 C20 C19 121.87(17) . . ?
C22 C20 C21 115.24(18) . . ?
C22 C20 C19 122.89(19) . . ?
C14 C13 H13 119.6 . . ?
C12 C13 C14 120.87(19) . . ?
C12 C13 H13 119.6 . . ?
C11 C10 H10 119.5 . . ?
C9 C10 C11 121.01(19) . . ?
C9 C10 H10 119.5 . . ?
C18 C00W C00O 114.82(16) . . ?
C18 C00W H00F 108.6 . . ?
C18 C00W H00G 108.6 . . ?
C00O C00W H00F 108.6 . . ?
C00O C00W H00G 108.6 . . ?
H00F C00W H00G 107.5 . . ?
C18 C19 C20 119.13(18) . . ?
C18 C19 C010 122.79(18) . . ?
C20 C19 C010 118.08(18) . . ?
C00O C00Z H00H 109.5 . . ?
C00O C00Z H00I 109.5 . . ?
C00O C00Z H00J 109.5 . . ?
H00H C00Z H00I 109.5 . . ?
H00H C00Z H00J 109.5 . . ?
H00I C00Z H00J 109.5 . . ?
C19 C010 H01A 108.5 . . ?
C19 C010 H01B 108.5 . . ?
C19 C010 C011 115.29(19) . . ?
H01A C010 H01B 107.5 . . ?
C011 C010 H01A 108.5 . . ?
C011 C010 H01B 108.5 . . ?
C010 C011 H01C 109.7 . . ?
C010 C011 H01D 109.7 . . ?
C010 C011 C012 109.6(2) . . ?
H01C C011 H01D 108.2 . . ?
C012 C011 H01C 109.7 . . ?
C012 C011 H01D 109.7 . . ?
C011 C012 H01E 109.5 . . ?
C011 C012 H01F 109.5 . . ?
C011 C012 H01G 109.5 . . ?
H01E C012 H01F 109.5 . . ?
H01E C012 H01G 109.5 . . ?
H01F C012 H01G 109.5 . . ?
F00R C013 S001 111.5(3) . . ?
F00T C013 S001 111.2(3) . . ?
F00T C013 F00R 107.7(3) . . ?
F00Y C013 S001 112.0(3) . . ?
F00Y C013 F00R 106.5(3) . . ?
F00Y C013 F00T 107.8(4) . . ?
O00N S0 C0 100.8(9) . . ?
O00T S0 O00N 109.4(11) . . ?
O00T S0 C0 101.6(8) . . ?
O1A S0 O00N 115.8(9) . . ?
O1A S0 O00T 118.1(9) . . ?
O1A S0 C0 108.7(8) . . ?
F00S C0 S0 112.5(13) . . ?
F00S C0 F00U 106.4(17) . . ?
F00S C0 F00Z 106.8(15) . . ?
F00U C0 S0 106.9(11) . . ?
F00Z C0 S0 115.8(11) . . ?
F00Z C0 F00U 108.1(15) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N3 C21 C20 C22 9.3(3) . . . . ?
N3 C21 C20 C19 -170.39(16) . . . . ?
N1 C3 C2 N2 -0.17(19) . . . . ?
N1 C3 C2 C15 -179.30(16) . . . . ?
N1 C21 C20 C22 -172.76(14) . . . . ?
N1 C21 C20 C19 7.6(3) . . . . ?
C15 C16 C17 C4 -0.9(3) . . . . ?
C15 C16 C17 C8 -177.08(16) . . . . ?
C15 C16 C11 C12 3.9(3) . . . . ?
C15 C16 C11 C10 -176.95(17) . . . . ?
C15 C14 C13 C12 0.4(3) . . . . ?
C4 C5 C6 C7 0.2(3) . . . . ?
C4 C3 C2 N2 -179.39(16) . . . . ?
C4 C3 C2 C15 1.5(3) . . . . ?
C5 C4 C3 N1 -13.3(3) . . . . ?
C5 C4 C3 C2 165.70(17) . . . . ?
C5 C4 C17 C8 10.0(2) . . . . ?
C5 C4 C17 C16 -166.13(16) . . . . ?
C5 C6 C7 C8 6.0(3) . . . . ?
C8 C9 C10 C11 -0.7(3) . . . . ?
C16 C15 C2 N2 -168.81(17) . . . . ?
C16 C15 C2 C3 10.2(3) . . . . ?
C16 C15 C14 C13 5.1(3) . . . . ?
C16 C11 C12 C13 1.6(3) . . . . ?
C16 C11 C10 C9 -6.0(3) . . . . ?
C3 N1 C21 N3 -11.5(3) . . . . ?
C3 N1 C21 C20 170.45(18) . . . . ?
C3 N1 C1 N2 4.60(19) . . . . ?
C3 N1 C1 C18 -168.84(17) . . . . ?
C3 C4 C5 C6 173.64(17) . . . . ?
C3 C4 C17 C8 -171.57(16) . . . . ?
C3 C4 C17 C16 12.3(2) . . . . ?
C2 N2 C1 N1 -4.70(19) . . . . ?
C2 N2 C1 C18 168.20(18) . . . . ?
C2 C15 C16 C17 -10.2(2) . . . . ?
C2 C15 C16 C11 173.53(17) . . . . ?
C2 C15 C14 C13 -175.63(19) . . . . ?
C21 N3 C21 N1 177.13(18) 2_656 . . . ?
C21 N3 C21 C20 -4.94(14) 2_656 . . . ?
C21 N1 C3 C4 -12.7(3) . . . . ?
C21 N1 C3 C2 168.22(18) . . . . ?
C21 N1 C1 N2 -167.77(15) . . . . ?
C21 N1 C1 C18 18.8(2) . . . . ?
C21 C20 C19 C18 6.0(3) . . . . ?
C21 C20 C19 C010 -173.61(18) . . . . ?
C17 C4 C5 C6 -8.1(3) . . . . ?
C17 C4 C3 N1 168.44(18) . . . . ?
C17 C4 C3 C2 -12.6(2) . . . . ?
C17 C8 C7 C6 -3.9(3) . . . . ?
C17 C8 C9 C10 6.8(3) . . . . ?
C17 C16 C11 C12 -172.42(17) . . . . ?
C17 C16 C11 C10 6.8(3) . . . . ?
C18 C19 C010 C011 101.3(2) . . . . ?
C1 N1 C3 C4 176.41(18) . . . . ?
C1 N1 C3 C2 -2.68(19) . . . . ?
C1 N1 C21 N3 158.70(14) . . . . ?
C1 N1 C21 C20 -19.4(2) . . . . ?
C1 N2 C2 C15 -177.87(18) . . . . ?
C1 N2 C2 C3 3.0(2) . . . . ?
C1 C18 C00W C00O 99.5(2) . . . . ?
C1 C18 C19 C20 -7.4(3) . . . . ?
C1 C18 C19 C010 172.25(18) . . . . ?
C00G N2 C2 C15 18.1(3) . . . . ?
C00G N2 C2 C3 -161.03(16) . . . . ?
C00G N2 C1 N1 158.76(16) . . . . ?
C00G N2 C1 C18 -28.3(3) . . . . ?
C14 C15 C16 C17 169.11(17) . . . . ?
C14 C15 C16 C11 -7.1(3) . . . . ?
C14 C15 C2 N2 11.9(3) . . . . ?
C14 C15 C2 C3 -169.12(18) . . . . ?
C7 C8 C17 C4 -4.1(3) . . . . ?
C7 C8 C17 C16 172.14(17) . . . . ?
C7 C8 C9 C10 -171.16(19) . . . . ?
C11 C16 C17 C4 175.29(17) . . . . ?
C11 C16 C17 C8 -0.9(3) . . . . ?
C11 C12 C13 C14 -3.7(3) . . . . ?
C9 C8 C17 C4 177.92(17) . . . . ?
C9 C8 C17 C16 -5.8(3) . . . . ?
C9 C8 C7 C6 174.06(18) . . . . ?
O00M S001 C013 F00R 178.3(3) . . . . ?
O00M S001 C013 F00T -61.5(3) . . . . ?
O00M S001 C013 F00Y 59.1(3) . . . . ?
C12 C11 C10 C9 173.12(19) . . . . ?
C22 C20 C19 C18 -173.62(16) . . . . ?
C22 C20 C19 C010 6.7(3) . . . . ?
C20 C22 C20 C21 -4.20(12) 2_656 . . . ?
C20 C22 C20 C19 175.5(2) 2_656 . . . ?
C20 C19 C010 C011 -79.0(3) . . . . ?
O00S S001 C013 F00R -64.7(3) . . . . ?
O00S S001 C013 F00T 55.5(3) . . . . ?
O00S S001 C013 F00Y 176.1(3) . . . . ?
C10 C11 C12 C13 -177.59(19) . . . . ?
C00W C18 C1 N1 168.99(16) . . . . ?
C00W C18 C1 N2 -3.0(3) . . . . ?
C00W C18 C19 C20 178.94(18) . . . . ?
C00W C18 C19 C010 -1.4(3) . . . . ?
C19 C18 C1 N1 -4.9(3) . . . . ?
C19 C18 C1 N2 -176.87(18) . . . . ?
C19 C18 C00W C00O -86.9(2) . . . . ?
C19 C010 C011 C012 175.9(2) . . . . ?
C00Z C00O C00W C18 -162.19(19) . . . . ?
O1 S001 C013 F00R 56.5(3) . . . . ?
O1 S001 C013 F00T 176.7(3) . . . . ?
O1 S001 C013 F00Y -62.6(3) . . . . ?
O00N S0 C0 F00S 68.5(17) . . . . ?
O00N S0 C0 F00U -175.2(14) . . . . ?
O00N S0 C0 F00Z -54.7(17) . . . . ?
O00T S0 C0 F00S -179.0(16) . . . . ?
O00T S0 C0 F00U -62.6(15) . . . . ?
O00T S0 C0 F00Z 57.8(17) . . . . ?
O1A S0 C0 F00S -53.7(17) . . . . ?
O1A S0 C0 F00U 62.6(14) . . . . ?
O1A S0 C0 F00Z -177.0(14) . . . . ?

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

data_final2_a
_database_code_depnum_ccdc_archive 'CCDC 2165994'
loop_
_audit_author_name
_audit_author_address
'Pirudhan Karak'
;Indian Institute of Science Education and Research Bhopal
India
;
_audit_update_record             
;
2022-04-12 deposited with the CCDC.	2022-09-12 downloaded from the CCDC.
;
_audit_creation_date             2021-04-14
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C51 H45 N5'
_chemical_formula_sum            'C51 H45 N5'
_chemical_formula_weight         727.92
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.4766(9)
_cell_length_b                   15.6816(16)
_cell_length_c                   28.099(2)
_cell_angle_alpha                90
_cell_angle_beta                 95.655(3)
_cell_angle_gamma                90
_cell_volume                     3717.0(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7654
_cell_measurement_temperature    140.01
_cell_measurement_theta_max      29.18
_cell_measurement_theta_min      2.45
_shelx_estimated_absorpt_T_max   0.998
_shelx_estimated_absorpt_T_min   0.981
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6676
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1274 before and 0.0724 after correction.
The Ratio of minimum to maximum transmission is 0.8948.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'greenish yellow'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1544
_exptl_crystal_recrystallization_method 'slow evaporation of dichloromethane'
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1350
_diffrn_reflns_av_unetI/netI     0.1134
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            45331
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.370
_diffrn_reflns_theta_min         2.452
_diffrn_ambient_temperature      140.01
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4308
_reflns_number_total             7602
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.301
_refine_diff_density_min         -0.311
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     509
_refine_ls_number_reflns         7602
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1547
_refine_ls_R_factor_gt           0.0735
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0525P)²+1.9771P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1281
_refine_ls_wR_factor_ref         0.1526
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C00H(H00A,H00B), C00S(H00C,H00D), C00W(H00E,H00F), C014(H01D,H01E), C016(H01F,
 H01G), C017(H01H,H01I), C01C(H01J,H01K), C01J(H01U,H01V)
2.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C44(H44), C11(H11), C20(H20), C17(H17), C19(H19), C14(H14), C18(H18),
 C43(H43), C12(H12), C13(H13), C35(H35), C41(H41), C36(H36), C42(H42), C38(H38),
  C37(H37)
2.c Idealised Me refined as rotating group:
 C013(H01A,H01B,H01C), C01D(H01L,H01M,H01N), C01E(H01O,H01P,H01Q), C01I(H01R,
 H01S,H01T)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.5361(3) 0.58932(13) 0.27949(7) 0.0143(5) Uani 1 1 d . . . . .
N5 N 0.5930(3) 0.73365(14) 0.29351(7) 0.0148(5) Uani 1 1 d . . . . .
N4 N 0.6277(3) 1.01242(14) 0.33756(7) 0.0180(6) Uani 1 1 d . . . . .
N2 N 0.5482(3) 0.44709(14) 0.26691(7) 0.0170(5) Uani 1 1 d . . . . .
N3 N 0.6481(3) 0.87762(14) 0.31006(7) 0.0156(5) Uani 1 1 d . . . . .
C4 C 0.5414(3) 0.67338(17) 0.26270(9) 0.0146(6) Uani 1 1 d . . . . .
C8 C 0.5958(3) 0.81372(17) 0.27782(9) 0.0156(6) Uani 1 1 d . . . . .
C3 C 0.5706(3) 0.55054(17) 0.32457(8) 0.0149(6) Uani 1 1 d . . . . .
C45 C 0.8011(3) 0.81615(16) 0.38739(9) 0.0157(6) Uani 1 1 d . . . . .
C2 C 0.5819(3) 0.46494(17) 0.31463(9) 0.0159(6) Uani 1 1 d . . . . .
C32 C 0.7066(3) 0.87659(17) 0.35877(9) 0.0152(6) Uani 1 1 d . . . . .
C5 C 0.4962(3) 0.68761(17) 0.21383(9) 0.0155(6) Uani 1 1 d . . . . .
C7 C 0.5409(3) 0.83933(17) 0.23073(9) 0.0167(6) Uani 1 1 d . . . . .
C16 C 0.6247(3) 0.52146(17) 0.40983(9) 0.0179(7) Uani 1 1 d . . . . .
C33 C 0.6845(3) 0.95880(17) 0.37389(9) 0.0157(6) Uani 1 1 d . . . . .
C10 C 0.6285(3) 0.40355(17) 0.35105(9) 0.0176(6) Uani 1 1 d . . . . .
C00H C 0.4370(3) 0.45777(17) 0.16653(9) 0.0166(6) Uani 1 1 d . . . . .
H00A H 0.499724 0.409321 0.180890 0.020 Uiso 1 1 calc R U . . .
H00B H 0.470079 0.467765 0.134171 0.020 Uiso 1 1 calc R U . . .
C6 C 0.4967(3) 0.77263(17) 0.19969(9) 0.0175(7) Uani 1 1 d . . . . .
H6 H 0.465199 0.785759 0.167132 0.021 Uiso 1 1 calc R U . . .
C21 C 0.5730(3) 0.58141(17) 0.37332(9) 0.0157(6) Uani 1 1 d . . . . .
C31 C 0.6086(3) 0.96277(17) 0.29937(9) 0.0170(6) Uani 1 1 d . . . . .
C51 C 0.4550(3) 0.61790(17) 0.18074(8) 0.0152(6) Uani 1 1 d . . . . .
C52 C 0.5333(3) 0.92848(18) 0.21675(9) 0.0186(7) Uani 1 1 d . . . . .
C15 C 0.6615(3) 0.43348(17) 0.39845(9) 0.0179(7) Uani 1 1 d . . . . .
C53 C 0.5618(3) 0.98909(17) 0.25104(9) 0.0180(7) Uani 1 1 d . . . . .
C1 C 0.5200(3) 0.52186(17) 0.24644(9) 0.0166(6) Uani 1 1 d . . . . .
C50 C 0.4727(3) 0.53630(17) 0.19670(9) 0.0161(6) Uani 1 1 d . . . . .
C44 C 0.8625(3) 0.74008(18) 0.37054(10) 0.0216(7) Uani 1 1 d . . . . .
H44 H 0.835650 0.724276 0.338120 0.026 Uiso 1 1 calc R U . . .
C00S C 0.3916(3) 0.64062(18) 0.13017(9) 0.0204(7) Uani 1 1 d . . . . .
H00C H 0.389977 0.588594 0.110177 0.025 Uiso 1 1 calc R U . . .
H00D H 0.464633 0.681908 0.117197 0.025 Uiso 1 1 calc R U . . .
C34 C 0.7186(3) 0.98292(17) 0.42327(9) 0.0198(7) Uani 1 1 d . . . . .
C40 C 0.8470(4) 0.84086(17) 0.43551(9) 0.0208(7) Uani 1 1 d . . . . .
C11 C 0.6534(3) 0.31745(17) 0.34016(10) 0.0213(7) Uani 1 1 d . . . . .
H11 H 0.628740 0.297878 0.308302 0.026 Uiso 1 1 calc R U . . .
C00W C 0.5510(3) 1.08407(18) 0.24251(10) 0.0217(7) Uani 1 1 d . . . . .
H00E H 0.622301 1.113202 0.267414 0.026 Uiso 1 1 calc R U . . .
H00F H 0.589897 1.096792 0.211185 0.026 Uiso 1 1 calc R U . . .
C20 C 0.5145(3) 0.66065(18) 0.38653(9) 0.0216(7) Uani 1 1 d . . . . .
H20 H 0.473459 0.699248 0.362346 0.026 Uiso 1 1 calc R U . . .
C17 C 0.6278(4) 0.54904(18) 0.45759(9) 0.0242(7) Uani 1 1 d . . . . .
H17 H 0.667966 0.511544 0.482446 0.029 Uiso 1 1 calc R U . . .
C19 C 0.5151(4) 0.68362(19) 0.43356(10) 0.0282(8) Uani 1 1 d . . . . .
H19 H 0.474549 0.737631 0.441636 0.034 Uiso 1 1 calc R U . . .
C39 C 0.7976(4) 0.92260(18) 0.45425(9) 0.0248(7) Uani 1 1 d . . . . .
C14 C 0.7238(4) 0.37417(19) 0.43296(10) 0.0248(7) Uani 1 1 d . . . . .
H14 H 0.748567 0.392362 0.465072 0.030 Uiso 1 1 calc R U . . .
C18 C 0.5749(4) 0.62826(18) 0.46951(10) 0.0277(8) Uani 1 1 d . . . . .
H18 H 0.579063 0.645068 0.502094 0.033 Uiso 1 1 calc R U . . .
C013 C 0.2261(4) 0.35490(18) 0.13254(10) 0.0251(7) Uani 1 1 d . . . . .
H01A H 0.265545 0.362143 0.101158 0.038 Uiso 1 1 calc R U . . .
H01B H 0.111281 0.345394 0.128379 0.038 Uiso 1 1 calc R U . . .
H01C H 0.278284 0.305732 0.148843 0.038 Uiso 1 1 calc R U . . .
C014 C 0.2244(4) 0.67914(19) 0.12626(9) 0.0246(7) Uani 1 1 d . . . . .
H01D H 0.147115 0.633760 0.131783 0.030 Uiso 1 1 calc R U . . .
H01E H 0.219183 0.722695 0.151562 0.030 Uiso 1 1 calc R U . . .
C43 C 0.9596(4) 0.68805(19) 0.39920(10) 0.0302(8) Uani 1 1 d . . . . .
H43 H 0.999557 0.636990 0.386709 0.036 Uiso 1 1 calc R U . . .
C016 C 0.4906(4) 0.94957(18) 0.16457(9) 0.0234(7) Uani 1 1 d . . . . .
H01F H 0.546436 0.908971 0.145093 0.028 Uiso 1 1 calc R U . . .
H01G H 0.531265 1.007317 0.158476 0.028 Uiso 1 1 calc R U . . .
C017 C 0.2618(4) 0.43445(19) 0.16228(10) 0.0264(7) Uani 1 1 d . . . . .
H01H H 0.228482 0.425258 0.194672 0.032 Uiso 1 1 calc R U . . .
H01I H 0.199307 0.482622 0.147523 0.032 Uiso 1 1 calc R U . . .
C12 C 0.7124(4) 0.26142(19) 0.37465(10) 0.0257(7) Uani 1 1 d . . . . .
H12 H 0.728040 0.203240 0.366928 0.031 Uiso 1 1 calc R U . . .
C13 C 0.7495(4) 0.29045(19) 0.42123(10) 0.0269(8) Uani 1 1 d . . . . .
H13 H 0.793083 0.252059 0.445171 0.032 Uiso 1 1 calc R U . . .
C35 C 0.6707(4) 1.06157(18) 0.44072(10) 0.0266(8) Uani 1 1 d . . . . .
H35 H 0.618953 1.102028 0.419391 0.032 Uiso 1 1 calc R U . . .
C41 C 0.9446(4) 0.78466(19) 0.46423(10) 0.0324(8) Uani 1 1 d . . . . .
H41 H 0.973093 0.799005 0.496790 0.039 Uiso 1 1 calc R U . . .
C01C C 0.3148(4) 0.9472(2) 0.14719(10) 0.0298(8) Uani 1 1 d . . . . .
H01J H 0.258309 0.991187 0.164266 0.036 Uiso 1 1 calc R U . . .
H01K H 0.270649 0.890837 0.154611 0.036 Uiso 1 1 calc R U . . .
C01D C 0.3783(4) 1.21539(19) 0.23603(11) 0.0340(8) Uani 1 1 d . . . . .
H01L H 0.423371 1.230601 0.206373 0.051 Uiso 1 1 calc R U . . .
H01M H 0.438530 1.243665 0.263124 0.051 Uiso 1 1 calc R U . . .
H01N H 0.267364 1.233835 0.234093 0.051 Uiso 1 1 calc R U . . .
C01E C 0.2877(4) 0.9632(2) 0.09349(10) 0.0343(8) Uani 1 1 d . . . . .
H01O H 0.350995 0.922834 0.076730 0.051 Uiso 1 1 calc R U . . .
H01P H 0.319567 1.021613 0.086550 0.051 Uiso 1 1 calc R U . . .
H01Q H 0.175130 0.955450 0.082685 0.051 Uiso 1 1 calc R U . . .
C36 C 0.6983(4) 1.0802(2) 0.48834(10) 0.0407(10) Uani 1 1 d . . . . .
H36 H 0.663054 1.132860 0.500260 0.049 Uiso 1 1 calc R U . . .
C42 C 0.9998(4) 0.7101(2) 0.44685(11) 0.0372(9) Uani 1 1 d . . . . .
H42 H 1.065433 0.673566 0.467196 0.045 Uiso 1 1 calc R U . . .
C38 C 0.8273(4) 0.9452(2) 0.50250(10) 0.0393(9) Uani 1 1 d . . . . .
H38 H 0.882716 0.906620 0.524212 0.047 Uiso 1 1 calc R U . . .
C01I C 0.1782(4) 0.7200(2) 0.07781(10) 0.0380(9) Uani 1 1 d . . . . .
H01R H 0.169188 0.675766 0.053033 0.057 Uiso 1 1 calc R U . . .
H01S H 0.259412 0.761350 0.070839 0.057 Uiso 1 1 calc R U . . .
H01T H 0.076058 0.749100 0.078320 0.057 Uiso 1 1 calc R U . . .
C01J C 0.3868(4) 1.1205(2) 0.24294(13) 0.0388(9) Uani 1 1 d . . . . .
H01U H 0.316201 1.092856 0.217282 0.047 Uiso 1 1 calc R U . . .
H01V H 0.346372 1.106165 0.273838 0.047 Uiso 1 1 calc R U . . .
C37 C 0.7775(5) 1.0223(2) 0.51903(11) 0.0511(11) Uani 1 1 d . . . . .
H37 H 0.797974 1.035909 0.552014 0.061 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C4 1.402(3) . ?
N1 C3 1.409(3) . ?
N1 C1 1.405(3) . ?
N5 C4 1.327(3) . ?
N5 C8 1.332(3) . ?
N4 C33 1.373(3) . ?
N4 C31 1.323(3) . ?
N2 C2 1.372(3) . ?
N2 C1 1.317(3) . ?
N3 C8 1.394(3) . ?
N3 C32 1.409(3) . ?
N3 C31 1.402(3) . ?
C4 C5 1.407(3) . ?
C8 C7 1.417(4) . ?
C3 C2 1.376(4) . ?
C3 C21 1.451(3) . ?
C45 C32 1.435(4) . ?
C45 C44 1.402(4) . ?
C45 C40 1.423(4) . ?
C2 C10 1.432(4) . ?
C32 C33 1.376(4) . ?
C5 C6 1.391(4) . ?
C5 C51 1.455(4) . ?
C7 C6 1.390(4) . ?
C7 C52 1.452(4) . ?
C16 C21 1.428(4) . ?
C16 C15 1.457(4) . ?
C16 C17 1.408(4) . ?
C33 C34 1.440(4) . ?
C10 C15 1.414(4) . ?
C10 C11 1.405(4) . ?
C00H H00A 0.9900 . ?
C00H H00B 0.9900 . ?
C00H C50 1.508(4) . ?
C00H C017 1.523(4) . ?
C6 H6 0.9500 . ?
C21 C20 1.401(4) . ?
C31 C53 1.437(4) . ?
C51 C50 1.359(4) . ?
C51 C00S 1.511(3) . ?
C52 C53 1.358(4) . ?
C52 C016 1.512(3) . ?
C15 C14 1.408(4) . ?
C53 C00W 1.510(4) . ?
C1 C50 1.434(3) . ?
C44 H44 0.9500 . ?
C44 C43 1.364(4) . ?
C00S H00C 0.9900 . ?
C00S H00D 0.9900 . ?
C00S C014 1.534(4) . ?
C34 C39 1.409(4) . ?
C34 C35 1.402(4) . ?
C40 C39 1.463(4) . ?
C40 C41 1.407(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.366(4) . ?
C00W H00E 0.9900 . ?
C00W H00F 0.9900 . ?
C00W C01J 1.506(4) . ?
C20 H20 0.9500 . ?
C20 C19 1.369(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.374(4) . ?
C19 H19 0.9500 . ?
C19 C18 1.389(4) . ?
C39 C38 1.400(4) . ?
C14 H14 0.9500 . ?
C14 C13 1.376(4) . ?
C18 H18 0.9500 . ?
C013 H01A 0.9800 . ?
C013 H01B 0.9800 . ?
C013 H01C 0.9800 . ?
C013 C017 1.515(4) . ?
C014 H01D 0.9900 . ?
C014 H01E 0.9900 . ?
C014 C01I 1.521(4) . ?
C43 H43 0.9500 . ?
C43 C42 1.393(4) . ?
C016 H01F 0.9900 . ?
C016 H01G 0.9900 . ?
C016 C01C 1.522(4) . ?
C017 H01H 0.9900 . ?
C017 H01I 0.9900 . ?
C12 H12 0.9500 . ?
C12 C13 1.392(4) . ?
C13 H13 0.9500 . ?
C35 H35 0.9500 . ?
C35 C36 1.367(4) . ?
C41 H41 0.9500 . ?
C41 C42 1.367(4) . ?
C01C H01J 0.9900 . ?
C01C H01K 0.9900 . ?
C01C C01E 1.524(4) . ?
C01D H01L 0.9800 . ?
C01D H01M 0.9800 . ?
C01D H01N 0.9800 . ?
C01D C01J 1.502(4) . ?
C01E H01O 0.9800 . ?
C01E H01P 0.9800 . ?
C01E H01Q 0.9800 . ?
C36 H36 0.9500 . ?
C36 C37 1.380(4) . ?
C42 H42 0.9500 . ?
C38 H38 0.9500 . ?
C38 C37 1.377(4) . ?
C01I H01R 0.9800 . ?
C01I H01S 0.9800 . ?
C01I H01T 0.9800 . ?
C01J H01U 0.9900 . ?
C01J H01V 0.9900 . ?
C37 H37 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C4 N1 C3 134.2(2) . . ?
C4 N1 C1 119.3(2) . . ?
C1 N1 C3 105.5(2) . . ?
C4 N5 C8 118.1(2) . . ?
C31 N4 C33 104.4(2) . . ?
C1 N2 C2 104.9(2) . . ?
C8 N3 C32 133.0(2) . . ?
C8 N3 C31 119.5(2) . . ?
C31 N3 C32 105.8(2) . . ?
N1 C4 C5 117.6(2) . . ?
N5 C4 N1 118.0(2) . . ?
N5 C4 C5 124.4(2) . . ?
N5 C8 N3 118.5(2) . . ?
N5 C8 C7 124.2(2) . . ?
N3 C8 C7 117.2(2) . . ?
N1 C3 C21 133.4(2) . . ?
C2 C3 N1 104.5(2) . . ?
C2 C3 C21 121.5(2) . . ?
C44 C45 C32 125.3(2) . . ?
C44 C45 C40 118.5(2) . . ?
C40 C45 C32 116.0(2) . . ?
N2 C2 C3 112.7(2) . . ?
N2 C2 C10 125.3(2) . . ?
C3 C2 C10 122.0(2) . . ?
N3 C32 C45 132.5(2) . . ?
C33 C32 N3 104.1(2) . . ?
C33 C32 C45 122.1(2) . . ?
C4 C5 C51 122.0(2) . . ?
C6 C5 C4 115.0(2) . . ?
C6 C5 C51 123.0(2) . . ?
C8 C7 C52 121.8(2) . . ?
C6 C7 C8 114.6(2) . . ?
C6 C7 C52 123.6(2) . . ?
C21 C16 C15 121.5(2) . . ?
C17 C16 C21 117.3(3) . . ?
C17 C16 C15 121.0(2) . . ?
N4 C33 C32 113.1(2) . . ?
N4 C33 C34 125.3(2) . . ?
C32 C33 C34 121.6(2) . . ?
C15 C10 C2 117.7(2) . . ?
C11 C10 C2 121.8(2) . . ?
C11 C10 C15 120.3(2) . . ?
H00A C00H H00B 107.9 . . ?
C50 C00H H00A 109.1 . . ?
C50 C00H H00B 109.1 . . ?
C50 C00H C017 112.3(2) . . ?
C017 C00H H00A 109.1 . . ?
C017 C00H H00B 109.1 . . ?
C5 C6 H6 118.3 . . ?
C7 C6 C5 123.4(2) . . ?
C7 C6 H6 118.3 . . ?
C16 C21 C3 115.7(2) . . ?
C20 C21 C3 125.0(2) . . ?
C20 C21 C16 119.0(2) . . ?
N4 C31 N3 112.3(2) . . ?
N4 C31 C53 126.7(2) . . ?
N3 C31 C53 120.9(2) . . ?
C5 C51 C00S 117.7(2) . . ?
C50 C51 C5 119.0(2) . . ?
C50 C51 C00S 123.3(2) . . ?
C7 C52 C016 118.2(2) . . ?
C53 C52 C7 118.8(2) . . ?
C53 C52 C016 123.0(2) . . ?
C10 C15 C16 119.6(2) . . ?
C14 C15 C16 123.2(2) . . ?
C14 C15 C10 117.1(3) . . ?
C31 C53 C00W 116.1(2) . . ?
C52 C53 C31 118.9(2) . . ?
C52 C53 C00W 125.0(2) . . ?
N1 C1 C50 121.7(2) . . ?
N2 C1 N1 112.3(2) . . ?
N2 C1 C50 126.0(2) . . ?
C51 C50 C00H 125.0(2) . . ?
C51 C50 C1 118.8(2) . . ?
C1 C50 C00H 116.1(2) . . ?
C45 C44 H44 118.9 . . ?
C43 C44 C45 122.1(3) . . ?
C43 C44 H44 118.9 . . ?
C51 C00S H00C 108.8 . . ?
C51 C00S H00D 108.8 . . ?
C51 C00S C014 113.6(2) . . ?
H00C C00S H00D 107.7 . . ?
C014 C00S H00C 108.8 . . ?
C014 C00S H00D 108.8 . . ?
C39 C34 C33 117.2(2) . . ?
C35 C34 C33 122.0(3) . . ?
C35 C34 C39 120.7(2) . . ?
C45 C40 C39 121.3(2) . . ?
C41 C40 C45 117.7(3) . . ?
C41 C40 C39 121.0(2) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 C10 121.1(3) . . ?
C12 C11 H11 119.5 . . ?
C53 C00W H00E 108.6 . . ?
C53 C00W H00F 108.6 . . ?
H00E C00W H00F 107.6 . . ?
C01J C00W C53 114.5(2) . . ?
C01J C00W H00E 108.6 . . ?
C01J C00W H00F 108.6 . . ?
C21 C20 H20 119.3 . . ?
C19 C20 C21 121.4(3) . . ?
C19 C20 H20 119.3 . . ?
C16 C17 H17 118.8 . . ?
C18 C17 C16 122.3(3) . . ?
C18 C17 H17 118.8 . . ?
C20 C19 H19 119.9 . . ?
C20 C19 C18 120.3(3) . . ?
C18 C19 H19 119.9 . . ?
C34 C39 C40 120.1(2) . . ?
C38 C39 C34 117.2(3) . . ?
C38 C39 C40 122.7(3) . . ?
C15 C14 H14 119.2 . . ?
C13 C14 C15 121.5(3) . . ?
C13 C14 H14 119.2 . . ?
C17 C18 C19 119.5(3) . . ?
C17 C18 H18 120.3 . . ?
C19 C18 H18 120.3 . . ?
H01A C013 H01B 109.5 . . ?
H01A C013 H01C 109.5 . . ?
H01B C013 H01C 109.5 . . ?
C017 C013 H01A 109.5 . . ?
C017 C013 H01B 109.5 . . ?
C017 C013 H01C 109.5 . . ?
C00S C014 H01D 109.1 . . ?
C00S C014 H01E 109.1 . . ?
H01D C014 H01E 107.8 . . ?
C01I C014 C00S 112.6(2) . . ?
C01I C014 H01D 109.1 . . ?
C01I C014 H01E 109.1 . . ?
C44 C43 H43 120.2 . . ?
C44 C43 C42 119.7(3) . . ?
C42 C43 H43 120.2 . . ?
C52 C016 H01F 108.3 . . ?
C52 C016 H01G 108.3 . . ?
C52 C016 C01C 116.1(2) . . ?
H01F C016 H01G 107.4 . . ?
C01C C016 H01F 108.3 . . ?
C01C C016 H01G 108.3 . . ?
C00H C017 H01H 109.1 . . ?
C00H C017 H01I 109.1 . . ?
C013 C017 C00H 112.4(2) . . ?
C013 C017 H01H 109.1 . . ?
C013 C017 H01I 109.1 . . ?
H01H C017 H01I 107.8 . . ?
C11 C12 H12 120.3 . . ?
C11 C12 C13 119.3(3) . . ?
C13 C12 H12 120.3 . . ?
C14 C13 C12 120.7(3) . . ?
C14 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C34 C35 H35 119.9 . . ?
C36 C35 C34 120.2(3) . . ?
C36 C35 H35 119.9 . . ?
C40 C41 H41 118.9 . . ?
C42 C41 C40 122.2(3) . . ?
C42 C41 H41 118.9 . . ?
C016 C01C H01J 109.4 . . ?
C016 C01C H01K 109.4 . . ?
C016 C01C C01E 111.1(3) . . ?
H01J C01C H01K 108.0 . . ?
C01E C01C H01J 109.4 . . ?
C01E C01C H01K 109.4 . . ?
H01L C01D H01M 109.5 . . ?
H01L C01D H01N 109.5 . . ?
H01M C01D H01N 109.5 . . ?
C01J C01D H01L 109.5 . . ?
C01J C01D H01M 109.5 . . ?
C01J C01D H01N 109.5 . . ?
C01C C01E H01O 109.5 . . ?
C01C C01E H01P 109.5 . . ?
C01C C01E H01Q 109.5 . . ?
H01O C01E H01P 109.5 . . ?
H01O C01E H01Q 109.5 . . ?
H01P C01E H01Q 109.5 . . ?
C35 C36 H36 120.1 . . ?
C35 C36 C37 119.8(3) . . ?
C37 C36 H36 120.1 . . ?
C43 C42 H42 120.1 . . ?
C41 C42 C43 119.8(3) . . ?
C41 C42 H42 120.1 . . ?
C39 C38 H38 119.4 . . ?
C37 C38 C39 121.2(3) . . ?
C37 C38 H38 119.4 . . ?
C014 C01I H01R 109.5 . . ?
C014 C01I H01S 109.5 . . ?
C014 C01I H01T 109.5 . . ?
H01R C01I H01S 109.5 . . ?
H01R C01I H01T 109.5 . . ?
H01S C01I H01T 109.5 . . ?
C00W C01J H01U 108.7 . . ?
C00W C01J H01V 108.7 . . ?
C01D C01J C00W 114.0(3) . . ?
C01D C01J H01U 108.7 . . ?
C01D C01J H01V 108.7 . . ?
H01U C01J H01V 107.6 . . ?
C36 C37 H37 119.6 . . ?
C38 C37 C36 120.9(3) . . ?
C38 C37 H37 119.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C4 C5 C6 177.1(2) . . . . ?
N1 C4 C5 C51 -3.9(4) . . . . ?
N1 C3 C2 N2 -3.4(3) . . . . ?
N1 C3 C2 C10 174.9(2) . . . . ?
N1 C3 C21 C16 -176.3(3) . . . . ?
N1 C3 C21 C20 10.4(5) . . . . ?
N1 C1 C50 C00H -171.4(2) . . . . ?
N1 C1 C50 C51 5.1(4) . . . . ?
N5 C4 C5 C6 -5.0(4) . . . . ?
N5 C4 C5 C51 173.9(3) . . . . ?
N5 C8 C7 C6 -6.1(4) . . . . ?
N5 C8 C7 C52 174.3(3) . . . . ?
N4 C33 C34 C39 -171.0(3) . . . . ?
N4 C33 C34 C35 11.3(5) . . . . ?
N4 C31 C53 C52 -173.8(3) . . . . ?
N4 C31 C53 C00W 7.2(4) . . . . ?
N2 C2 C10 C15 178.9(3) . . . . ?
N2 C2 C10 C11 3.9(4) . . . . ?
N2 C1 C50 C00H 6.4(4) . . . . ?
N2 C1 C50 C51 -177.1(3) . . . . ?
N3 C8 C7 C6 177.4(2) . . . . ?
N3 C8 C7 C52 -2.2(4) . . . . ?
N3 C32 C33 N4 -4.5(3) . . . . ?
N3 C32 C33 C34 175.2(3) . . . . ?
N3 C31 C53 C52 9.7(4) . . . . ?
N3 C31 C53 C00W -169.3(2) . . . . ?
C4 N1 C3 C2 -164.4(3) . . . . ?
C4 N1 C3 C21 24.8(5) . . . . ?
C4 N1 C1 N2 167.4(2) . . . . ?
C4 N1 C1 C50 -14.6(4) . . . . ?
C4 N5 C8 N3 179.3(2) . . . . ?
C4 N5 C8 C7 2.8(4) . . . . ?
C4 C5 C6 C7 1.1(4) . . . . ?
C4 C5 C51 C50 -5.3(4) . . . . ?
C4 C5 C51 C00S 173.7(3) . . . . ?
C8 N5 C4 N1 -179.0(2) . . . . ?
C8 N5 C4 C5 3.2(4) . . . . ?
C8 N3 C32 C45 34.0(5) . . . . ?
C8 N3 C32 C33 -159.4(3) . . . . ?
C8 N3 C31 N4 162.8(2) . . . . ?
C8 N3 C31 C53 -20.3(4) . . . . ?
C8 C7 C6 C5 3.9(4) . . . . ?
C8 C7 C52 C53 -7.9(4) . . . . ?
C8 C7 C52 C016 173.3(3) . . . . ?
C3 N1 C4 N5 2.2(4) . . . . ?
C3 N1 C4 C5 -179.8(3) . . . . ?
C3 N1 C1 N2 -2.8(3) . . . . ?
C3 N1 C1 C50 175.2(2) . . . . ?
C3 C2 C10 C15 0.7(4) . . . . ?
C3 C2 C10 C11 -174.3(3) . . . . ?
C3 C21 C20 C19 177.2(3) . . . . ?
C45 C32 C33 N4 163.8(2) . . . . ?
C45 C32 C33 C34 -16.5(4) . . . . ?
C45 C44 C43 C42 0.2(5) . . . . ?
C45 C40 C39 C34 -7.4(4) . . . . ?
C45 C40 C39 C38 173.5(3) . . . . ?
C45 C40 C41 C42 2.4(5) . . . . ?
C2 N2 C1 N1 0.7(3) . . . . ?
C2 N2 C1 C50 -177.2(3) . . . . ?
C2 C3 C21 C16 14.3(4) . . . . ?
C2 C3 C21 C20 -159.1(3) . . . . ?
C2 C10 C15 C16 9.2(4) . . . . ?
C2 C10 C15 C14 -173.2(3) . . . . ?
C2 C10 C11 C12 173.6(3) . . . . ?
C32 N3 C8 N5 1.9(4) . . . . ?
C32 N3 C8 C7 178.7(3) . . . . ?
C32 N3 C31 N4 -4.2(3) . . . . ?
C32 N3 C31 C53 172.8(2) . . . . ?
C32 C45 C44 C43 175.9(3) . . . . ?
C32 C45 C40 C39 0.9(4) . . . . ?
C32 C45 C40 C41 -177.7(3) . . . . ?
C32 C33 C34 C39 9.3(4) . . . . ?
C32 C33 C34 C35 -168.4(3) . . . . ?
C5 C51 C50 C00H -179.2(2) . . . . ?
C5 C51 C50 C1 4.6(4) . . . . ?
C5 C51 C00S C014 -70.2(3) . . . . ?
C7 C52 C53 C31 4.1(4) . . . . ?
C7 C52 C53 C00W -177.0(3) . . . . ?
C7 C52 C016 C01C 80.6(3) . . . . ?
C16 C21 C20 C19 4.1(4) . . . . ?
C16 C15 C14 C13 176.7(3) . . . . ?
C16 C17 C18 C19 0.3(5) . . . . ?
C33 N4 C31 N3 1.4(3) . . . . ?
C33 N4 C31 C53 -175.3(3) . . . . ?
C33 C34 C39 C40 2.4(4) . . . . ?
C33 C34 C39 C38 -178.4(3) . . . . ?
C33 C34 C35 C36 176.6(3) . . . . ?
C10 C15 C14 C13 -0.8(4) . . . . ?
C10 C11 C12 C13 -0.5(4) . . . . ?
C6 C5 C51 C50 173.6(3) . . . . ?
C6 C5 C51 C00S -7.5(4) . . . . ?
C6 C7 C52 C53 172.5(3) . . . . ?
C6 C7 C52 C016 -6.2(4) . . . . ?
C21 C3 C2 N2 168.7(2) . . . . ?
C21 C3 C2 C10 -13.0(4) . . . . ?
C21 C16 C15 C10 -7.3(4) . . . . ?
C21 C16 C15 C14 175.2(3) . . . . ?
C21 C16 C17 C18 3.8(4) . . . . ?
C21 C20 C19 C18 0.2(5) . . . . ?
C31 N4 C33 C32 2.1(3) . . . . ?
C31 N4 C33 C34 -177.6(3) . . . . ?
C31 N3 C8 N5 -160.8(2) . . . . ?
C31 N3 C8 C7 15.9(4) . . . . ?
C31 N3 C32 C45 -161.6(3) . . . . ?
C31 N3 C32 C33 5.0(3) . . . . ?
C31 C53 C00W C01J -96.2(3) . . . . ?
C51 C5 C6 C7 -177.8(3) . . . . ?
C51 C00S C014 C01I 166.8(3) . . . . ?
C52 C7 C6 C5 -176.5(3) . . . . ?
C52 C53 C00W C01J 84.9(4) . . . . ?
C52 C016 C01C C01E -175.9(3) . . . . ?
C15 C16 C21 C3 -4.2(4) . . . . ?
C15 C16 C21 C20 169.6(3) . . . . ?
C15 C16 C17 C18 -171.7(3) . . . . ?
C15 C10 C11 C12 -1.3(4) . . . . ?
C15 C14 C13 C12 -0.9(5) . . . . ?
C53 C52 C016 C01C -98.0(3) . . . . ?
C53 C00W C01J C01D 178.1(3) . . . . ?
C1 N1 C4 N5 -164.5(2) . . . . ?
C1 N1 C4 C5 13.5(4) . . . . ?
C1 N1 C3 C2 3.6(3) . . . . ?
C1 N1 C3 C21 -167.1(3) . . . . ?
C1 N2 C2 C3 1.8(3) . . . . ?
C1 N2 C2 C10 -176.6(3) . . . . ?
C50 C00H C017 C013 -179.2(2) . . . . ?
C50 C51 C00S C014 108.7(3) . . . . ?
C44 C45 C32 N3 1.7(5) . . . . ?
C44 C45 C32 C33 -162.8(3) . . . . ?
C44 C45 C40 C39 175.1(3) . . . . ?
C44 C45 C40 C41 -3.5(4) . . . . ?
C44 C43 C42 C41 -1.4(5) . . . . ?
C00S C51 C50 C00H 1.9(4) . . . . ?
C00S C51 C50 C1 -174.3(2) . . . . ?
C34 C39 C38 C37 1.6(5) . . . . ?
C34 C35 C36 C37 1.8(5) . . . . ?
C40 C45 C32 N3 175.5(3) . . . . ?
C40 C45 C32 C33 10.9(4) . . . . ?
C40 C45 C44 C43 2.4(4) . . . . ?
C40 C39 C38 C37 -179.2(3) . . . . ?
C40 C41 C42 C43 0.1(5) . . . . ?
C11 C10 C15 C16 -175.7(3) . . . . ?
C11 C10 C15 C14 1.9(4) . . . . ?
C11 C12 C13 C14 1.6(5) . . . . ?
C20 C19 C18 C17 -2.4(5) . . . . ?
C17 C16 C21 C3 -179.7(3) . . . . ?
C17 C16 C21 C20 -5.9(4) . . . . ?
C17 C16 C15 C10 168.0(3) . . . . ?
C17 C16 C15 C14 -9.4(4) . . . . ?
C39 C34 C35 C36 -0.9(5) . . . . ?
C39 C40 C41 C42 -176.2(3) . . . . ?
C39 C38 C37 C36 -0.7(6) . . . . ?
C016 C52 C53 C31 -177.2(3) . . . . ?
C016 C52 C53 C00W 1.6(5) . . . . ?
C017 C00H C50 C51 -83.0(3) . . . . ?
C017 C00H C50 C1 93.3(3) . . . . ?
C35 C34 C39 C40 -179.9(3) . . . . ?
C35 C34 C39 C38 -0.8(5) . . . . ?
C35 C36 C37 C38 -1.0(6) . . . . ?
C41 C40 C39 C34 171.2(3) . . . . ?
C41 C40 C39 C38 -7.9(5) . . . . ?

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

data_f1_a
_database_code_depnum_ccdc_archive 'CCDC 2165995'
loop_
_audit_author_name
_audit_author_address
'Pirudhan Karak'
;Indian Institute of Science Education and Research Bhopal
India
;
_audit_update_record             
;
2022-04-12 deposited with the CCDC.	2022-09-12 downloaded from the CCDC.
;
_audit_creation_date             2021-04-14
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C55 H45 N5, 2(C H2 Cl2)'
_chemical_formula_sum            'C57 H49 Cl4 N5'
_chemical_formula_weight         945.81
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   17.0926(14)
_cell_length_b                   16.4670(12)
_cell_length_c                   17.5046(13)
_cell_angle_alpha                90
_cell_angle_beta                 113.674(2)
_cell_angle_gamma                90
_cell_volume                     4512.3(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9856
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.11
_cell_measurement_theta_min      2.47
_shelx_estimated_absorpt_T_max   0.988
_shelx_estimated_absorpt_T_min   0.943
_exptl_absorpt_coefficient_mu    0.310
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.7058
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1220 before and 0.0734 after correction.
The Ratio of minimum to maximum transmission is 0.9467.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1976
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1167
_diffrn_reflns_av_unetI/netI     0.0759
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            98282
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.183
_diffrn_reflns_theta_min         2.153
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6498
_reflns_number_total             10026
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.668
_refine_diff_density_min         -1.594
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     627
_refine_ls_number_reflns         10026
_refine_ls_number_restraints     17
_refine_ls_R_factor_all          0.1370
_refine_ls_R_factor_gt           0.0789
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0428P)²+13.4405P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1489
_refine_ls_wR_factor_ref         0.1730
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Cl3-C28 \\sim Cl3A-C28A
 with sigma of 0.02
 Cl1-C28 \\sim Cl1A-C28A
 with sigma of 0.02
 Cl3-Cl1 \\sim Cl3A-Cl1A
 with sigma of 0.04
3. Rigid body (RIGU) restrains
 Cl1, Cl3, C28, H28A, H28B, Cl3A, C28A, H28D, Cl1A, H28C
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Others
 Sof(Cl3A)=Sof(C28A)=Sof(H28C)=Sof(H28D)=Sof(Cl1A)=1-FVAR(1)
 Sof(Cl3)=Sof(Cl1)=Sof(C28)=Sof(H28A)=Sof(H28B)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C013(H01A,H01B), C014(H01C,H01D), C01H(H01E,H01F), C01I(H01G,H01H), C01J(H01I,
 H01J), C01M(H01K,H01L), C01O(H01P,H01Q), C01Q(H01U,H01V), C29(H29A,H29B),
 C28(H28A,H28B), C28A(H28C,H28D)
5.b Aromatic/amide H refined with riding coordinates:
 C21(H21), C6(H6), C43(H43), C19(H19), C41(H41), C20(H20), C36(H36), C14(H14),
 C17(H17), C16(H16), C34(H34), C13(H13), C12(H12), C42(H42), C35(H35), C38(H38),
  C39(H39)
5.c Idealised Me refined as rotating group:
 C01N(H01M,H01N,H01O), C01P(H01R,H01S,H01T), C01R(H01W,H01X,H01Y), C01S(H01Z,H,
 HA)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N5 N 0.45567(16) 0.40961(15) 0.23436(16) 0.0121(6) Uani 1 1 d . . . . .
N2 N 0.37273(17) 0.45084(16) -0.04368(16) 0.0133(6) Uani 1 1 d . . . . .
N1 N 0.39134(16) 0.43186(15) 0.09056(16) 0.0117(6) Uani 1 1 d . . . . .
N4 N 0.56551(17) 0.39318(16) 0.51891(16) 0.0152(6) Uani 1 1 d . . . . .
N3 N 0.52468(16) 0.39119(16) 0.37911(16) 0.0129(6) Uani 1 1 d . . . . .
C23 C 0.43123(19) 0.66635(19) 0.0211(2) 0.0135(7) Uani 1 1 d . . . . .
C2 C 0.39793(19) 0.52214(19) 0.00048(19) 0.0138(7) Uani 1 1 d . . . . .
C4 C 0.40828(19) 0.38119(18) 0.15923(19) 0.0116(6) Uani 1 1 d . . . . .
C8 C 0.4721(2) 0.36157(19) 0.29996(19) 0.0127(7) Uani 1 1 d . . . . .
C7 C 0.4359(2) 0.28356(19) 0.2947(2) 0.0134(7) Uani 1 1 d . . . . .
C11 C 0.41779(19) 0.58362(19) 0.13598(19) 0.0129(7) Uani 1 1 d . . . . .
C31 C 0.57179(19) 0.46376(19) 0.40824(19) 0.0129(7) Uani 1 1 d . . . . .
C24 C 0.4344(2) 0.65916(19) 0.1046(2) 0.0145(7) Uani 1 1 d . . . . .
C22 C 0.40941(19) 0.59832(19) -0.03323(19) 0.0133(7) Uani 1 1 d . . . . .
C27 C 0.3684(2) 0.3979(2) 0.01119(19) 0.0145(7) Uani 1 1 d . . . . .
C32 C 0.5933(2) 0.46207(19) 0.49354(19) 0.0136(7) Uani 1 1 d . . . . .
C45 C 0.64808(19) 0.59187(19) 0.4241(2) 0.0141(7) Uani 1 1 d . . . . .
C30 C 0.5245(2) 0.3516(2) 0.45016(19) 0.0144(7) Uani 1 1 d . . . . .
C5 C 0.37640(19) 0.30048(19) 0.14332(19) 0.0137(7) Uani 1 1 d . . . . .
C21 C 0.3995(2) 0.6075(2) -0.1155(2) 0.0160(7) Uani 1 1 d . . . . .
H21 H 0.384184 0.562089 -0.151989 0.019 Uiso 1 1 calc R U . . .
C3 C 0.40754(19) 0.51445(18) 0.08247(19) 0.0123(6) Uani 1 1 d . . . . .
C44 C 0.6033(2) 0.52630(19) 0.36999(19) 0.0137(7) Uani 1 1 d . . . . .
C15 C 0.4506(2) 0.7299(2) 0.1551(2) 0.0168(7) Uani 1 1 d . . . . .
C33 C 0.6396(2) 0.5266(2) 0.54790(19) 0.0148(7) Uani 1 1 d . . . . .
C46 C 0.6658(2) 0.5924(2) 0.5114(2) 0.0155(7) Uani 1 1 d . . . . .
C6 C 0.3891(2) 0.25512(19) 0.2138(2) 0.0147(7) Uani 1 1 d . . . . .
H6 H 0.364947 0.202266 0.207003 0.018 Uiso 1 1 calc R U . . .
C40 C 0.6792(2) 0.6576(2) 0.3912(2) 0.0164(7) Uani 1 1 d . . . . .
C43 C 0.5981(2) 0.5267(2) 0.2883(2) 0.0165(7) Uani 1 1 d . . . . .
H43 H 0.572892 0.481659 0.253095 0.020 Uiso 1 1 calc R U . . .
C19 C 0.4345(2) 0.7492(2) -0.0924(2) 0.0182(7) Uani 1 1 d . . . . .
H19 H 0.443381 0.800179 -0.113158 0.022 Uiso 1 1 calc R U . . .
C10 C 0.33830(19) 0.26864(19) 0.05881(19) 0.0134(7) Uani 1 1 d . . . . .
C9 C 0.3400(2) 0.3150(2) -0.0048(2) 0.0151(7) Uani 1 1 d . . . . .
C26 C 0.4838(2) 0.2740(2) 0.4448(2) 0.0162(7) Uani 1 1 d . . . . .
C41 C 0.6668(2) 0.6570(2) 0.3068(2) 0.0197(7) Uani 1 1 d . . . . .
H41 H 0.684660 0.702014 0.283859 0.024 Uiso 1 1 calc R U . . .
C20 C 0.4120(2) 0.6828(2) -0.1447(2) 0.0180(7) Uani 1 1 d . . . . .
H20 H 0.404864 0.688469 -0.201151 0.022 Uiso 1 1 calc R U . . .
C013 C 0.3146(2) 0.2863(2) -0.09344(19) 0.0164(7) Uani 1 1 d . . . . .
H01A H 0.311370 0.226269 -0.094277 0.020 Uiso 1 1 calc R U . . .
H01B H 0.359882 0.302016 -0.112249 0.020 Uiso 1 1 calc R U . . .
C014 C 0.3051(2) 0.18206(19) 0.0461(2) 0.0160(7) Uani 1 1 d . . . . .
H01C H 0.261046 0.176434 -0.011399 0.019 Uiso 1 1 calc R U . . .
H01D H 0.277324 0.171187 0.085029 0.019 Uiso 1 1 calc R U . . .
C37 C 0.7130(2) 0.6569(2) 0.5634(2) 0.0177(7) Uani 1 1 d . . . . .
C18 C 0.4446(2) 0.74274(19) -0.0090(2) 0.0159(7) Uani 1 1 d . . . . .
C36 C 0.7325(2) 0.6539(2) 0.6491(2) 0.0205(8) Uani 1 1 d . . . . .
H36 H 0.764714 0.696435 0.684348 0.025 Uiso 1 1 calc R U . . .
C14 C 0.4450(2) 0.7254(2) 0.2329(2) 0.0185(7) Uani 1 1 d . . . . .
H14 H 0.457508 0.771872 0.267949 0.022 Uiso 1 1 calc R U . . .
C17 C 0.4656(2) 0.8113(2) 0.0460(2) 0.0195(7) Uani 1 1 d . . . . .
H17 H 0.477505 0.862086 0.027276 0.023 Uiso 1 1 calc R U . . .
C16 C 0.4687(2) 0.8048(2) 0.1240(2) 0.0205(8) Uani 1 1 d . . . . .
H16 H 0.483366 0.851221 0.159192 0.025 Uiso 1 1 calc R U . . .
C34 C 0.6599(2) 0.5258(2) 0.63303(19) 0.0167(7) Uani 1 1 d . . . . .
H34 H 0.642549 0.481450 0.657287 0.020 Uiso 1 1 calc R U . . .
C25 C 0.4425(2) 0.2389(2) 0.3686(2) 0.0174(7) Uani 1 1 d . . . . .
C13 C 0.4216(2) 0.6540(2) 0.2588(2) 0.0198(7) Uani 1 1 d . . . . .
H13 H 0.414572 0.652710 0.309910 0.024 Uiso 1 1 calc R U . . .
C12 C 0.4080(2) 0.5840(2) 0.2113(2) 0.0162(7) Uani 1 1 d . . . . .
H12 H 0.391738 0.535398 0.230321 0.019 Uiso 1 1 calc R U . . .
C42 C 0.6287(2) 0.5909(2) 0.2572(2) 0.0191(7) Uani 1 1 d . . . . .
H42 H 0.623471 0.589503 0.201069 0.023 Uiso 1 1 calc R U . . .
C35 C 0.7054(2) 0.5895(2) 0.6827(2) 0.0207(8) Uani 1 1 d . . . . .
H35 H 0.718001 0.588954 0.740776 0.025 Uiso 1 1 calc R U . . .
C01H C 0.3747(2) 0.1186(2) 0.0601(2) 0.0209(8) Uani 1 1 d . . . . .
H01E H 0.399964 0.126758 0.018707 0.025 Uiso 1 1 calc R U . . .
H01F H 0.420586 0.125925 0.116384 0.025 Uiso 1 1 calc R U . . .
C01I C 0.2293(2) 0.3198(2) -0.1555(2) 0.0222(8) Uani 1 1 d . . . . .
H01G H 0.232159 0.379901 -0.154184 0.027 Uiso 1 1 calc R U . . .
H01H H 0.220964 0.302233 -0.212360 0.027 Uiso 1 1 calc R U . . .
C01J C 0.4866(2) 0.2382(2) 0.5254(2) 0.0190(7) Uani 1 1 d . . . . .
H01I H 0.429329 0.216464 0.515574 0.023 Uiso 1 1 calc R U . . .
H01J H 0.499386 0.282148 0.567293 0.023 Uiso 1 1 calc R U . . .
C38 C 0.7408(2) 0.7222(2) 0.5267(2) 0.0214(8) Uani 1 1 d . . . . .
H38 H 0.770935 0.766403 0.560680 0.026 Uiso 1 1 calc R U . . .
C39 C 0.7251(2) 0.7223(2) 0.4450(2) 0.0200(7) Uani 1 1 d . . . . .
H39 H 0.744942 0.766387 0.422506 0.024 Uiso 1 1 calc R U . . .
C01M C 0.5521(2) 0.1707(2) 0.5615(2) 0.0233(8) Uani 1 1 d . . . . .
H01K H 0.542937 0.144913 0.608303 0.028 Uiso 1 1 calc R U . . .
H01L H 0.542350 0.128798 0.518044 0.028 Uiso 1 1 calc R U . . .
C01N C 0.6435(2) 0.1988(2) 0.5924(2) 0.0251(8) Uani 1 1 d . . . . .
H01M H 0.652869 0.226158 0.547022 0.038 Uiso 1 1 calc R U . . .
H01N H 0.681745 0.151895 0.611361 0.038 Uiso 1 1 calc R U . . .
H01O H 0.655395 0.236747 0.638863 0.038 Uiso 1 1 calc R U . . .
C01O C 0.3981(2) 0.1577(2) 0.3563(2) 0.0246(8) Uani 1 1 d . . . . .
H01P H 0.339485 0.163348 0.312671 0.029 Uiso 1 1 calc R U . . .
H01Q H 0.393139 0.142183 0.408785 0.029 Uiso 1 1 calc R U . . .
C01P C 0.3398(2) 0.0325(2) 0.0521(3) 0.0276(9) Uani 1 1 d . . . . .
H01R H 0.291852 0.026064 -0.002177 0.041 Uiso 1 1 calc R U . . .
H01S H 0.320149 0.022282 0.096698 0.041 Uiso 1 1 calc R U . . .
H01T H 0.384916 -0.006369 0.056691 0.041 Uiso 1 1 calc R U . . .
C01Q C 0.4434(3) 0.0896(2) 0.3311(2) 0.0294(9) Uani 1 1 d . . . . .
H01U H 0.459953 0.109031 0.286208 0.035 Uiso 1 1 calc R U . . .
H01V H 0.496145 0.074455 0.379565 0.035 Uiso 1 1 calc R U . . .
C01R C 0.1527(2) 0.2935(3) -0.1392(2) 0.0316(9) Uani 1 1 d . . . . .
H01W H 0.100424 0.314356 -0.183509 0.047 Uiso 1 1 calc R U . . .
H01X H 0.157528 0.315090 -0.085291 0.047 Uiso 1 1 calc R U . . .
H01Y H 0.150379 0.234091 -0.138207 0.047 Uiso 1 1 calc R U . . .
C01S C 0.3866(3) 0.0154(3) 0.3010(3) 0.0514(13) Uani 1 1 d . . . . .
H01Z H 0.335959 0.029444 0.250921 0.077 Uiso 1 1 calc R U . . .
H H 0.368807 -0.003037 0.344804 0.077 Uiso 1 1 calc R U . . .
HA H 0.418218 -0.028060 0.287682 0.077 Uiso 1 1 calc R U . . .
C29 C 0.8227(3) 0.5089(3) 0.3317(3) 0.0514(13) Uani 1 1 d . . . . .
H29A H 0.797760 0.541610 0.280018 0.062 Uiso 1 1 calc R U . . .
H29B H 0.802610 0.532151 0.372760 0.062 Uiso 1 1 calc R U . . .
Cl2 Cl 0.93152(8) 0.51624(8) 0.37037(13) 0.0852(6) Uani 1 1 d . . . . .
Cl28 Cl 0.78619(8) 0.40959(7) 0.30977(8) 0.0537(3) Uani 1 1 d . . . . .
Cl3 Cl 0.1764(3) 0.4907(4) -0.0005(3) 0.0442(11) Uani 0.574(12) 1 d D . P A 1
Cl1 Cl 0.1040(3) 0.5584(6) -0.1668(3) 0.104(2) Uani 0.574(12) 1 d D . P A 1
C28 C 0.1852(7) 0.5639(6) -0.0674(7) 0.053(3) Uani 0.574(12) 1 d D . P A 1
H28A H 0.240913 0.557629 -0.071606 0.064 Uiso 0.574(12) 1 calc R U P A 1
H28B H 0.184142 0.618245 -0.043650 0.064 Uiso 0.574(12) 1 calc R U P A 1
Cl3A Cl 0.1713(6) 0.5155(8) -0.0071(6) 0.084(3) Uani 0.426(12) 1 d D . P A 2
C28A C 0.1751(12) 0.5386(11) -0.1045(12) 0.072(6) Uani 0.426(12) 1 d D . P A 2
H28C H 0.232379 0.559782 -0.095206 0.086 Uiso 0.426(12) 1 calc R U P A 2
H28D H 0.165450 0.488366 -0.138202 0.086 Uiso 0.426(12) 1 calc R U P A 2
Cl1A Cl 0.1007(2) 0.6077(4) -0.1570(3) 0.0580(15) Uani 0.426(12) 1 d D . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N5 C4 1.323(4) . ?
N5 C8 1.328(4) . ?
N2 C2 1.376(4) . ?
N2 C27 1.321(4) . ?
N1 C4 1.395(4) . ?
N1 C27 1.400(4) . ?
N1 C3 1.406(4) . ?
N4 C32 1.371(4) . ?
N4 C30 1.315(4) . ?
N3 C8 1.402(4) . ?
N3 C31 1.417(4) . ?
N3 C30 1.405(4) . ?
C23 C24 1.445(4) . ?
C23 C22 1.419(4) . ?
C23 C18 1.418(4) . ?
C2 C22 1.433(4) . ?
C2 C3 1.383(4) . ?
C4 C5 1.421(4) . ?
C8 C7 1.413(4) . ?
C7 C6 1.398(4) . ?
C7 C25 1.451(4) . ?
C11 C24 1.434(4) . ?
C11 C3 1.440(4) . ?
C11 C12 1.393(4) . ?
C31 C32 1.387(4) . ?
C31 C44 1.445(4) . ?
C24 C15 1.421(5) . ?
C22 C21 1.389(4) . ?
C27 C9 1.438(4) . ?
C32 C33 1.434(4) . ?
C45 C44 1.438(4) . ?
C45 C46 1.433(4) . ?
C45 C40 1.425(5) . ?
C30 C26 1.440(5) . ?
C5 C6 1.384(4) . ?
C5 C10 1.454(4) . ?
C21 H21 0.9500 . ?
C21 C20 1.389(5) . ?
C44 C43 1.397(4) . ?
C15 C14 1.406(5) . ?
C15 C16 1.431(5) . ?
C33 C46 1.419(5) . ?
C33 C34 1.388(4) . ?
C46 C37 1.420(5) . ?
C6 H6 0.9500 . ?
C40 C41 1.406(5) . ?
C40 C39 1.431(5) . ?
C43 H43 0.9500 . ?
C43 C42 1.385(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.379(5) . ?
C19 C18 1.404(5) . ?
C10 C9 1.360(4) . ?
C10 C014 1.518(4) . ?
C9 C013 1.510(4) . ?
C26 C25 1.363(5) . ?
C26 C01J 1.514(4) . ?
C41 H41 0.9500 . ?
C41 C42 1.381(5) . ?
C20 H20 0.9500 . ?
C013 H01A 0.9900 . ?
C013 H01B 0.9900 . ?
C013 C01I 1.529(5) . ?
C014 H01C 0.9900 . ?
C014 H01D 0.9900 . ?
C014 C01H 1.529(5) . ?
C37 C36 1.401(5) . ?
C37 C38 1.429(5) . ?
C18 C17 1.433(5) . ?
C36 H36 0.9500 . ?
C36 C35 1.379(5) . ?
C14 H14 0.9500 . ?
C14 C13 1.375(5) . ?
C17 H17 0.9500 . ?
C17 C16 1.348(5) . ?
C16 H16 0.9500 . ?
C34 H34 0.9500 . ?
C34 C35 1.386(5) . ?
C25 C01O 1.510(5) . ?
C13 H13 0.9500 . ?
C13 C12 1.386(5) . ?
C12 H12 0.9500 . ?
C42 H42 0.9500 . ?
C35 H35 0.9500 . ?
C01H H01E 0.9900 . ?
C01H H01F 0.9900 . ?
C01H C01P 1.523(5) . ?
C01I H01G 0.9900 . ?
C01I H01H 0.9900 . ?
C01I C01R 1.512(5) . ?
C01J H01I 0.9900 . ?
C01J H01J 0.9900 . ?
C01J C01M 1.523(5) . ?
C38 H38 0.9500 . ?
C38 C39 1.346(5) . ?
C39 H39 0.9500 . ?
C01M H01K 0.9900 . ?
C01M H01L 0.9900 . ?
C01M C01N 1.506(5) . ?
C01N H01M 0.9800 . ?
C01N H01N 0.9800 . ?
C01N H01O 0.9800 . ?
C01O H01P 0.9900 . ?
C01O H01Q 0.9900 . ?
C01O C01Q 1.525(5) . ?
C01P H01R 0.9800 . ?
C01P H01S 0.9800 . ?
C01P H01T 0.9800 . ?
C01Q H01U 0.9900 . ?
C01Q H01V 0.9900 . ?
C01Q C01S 1.517(5) . ?
C01R H01W 0.9800 . ?
C01R H01X 0.9800 . ?
C01R H01Y 0.9800 . ?
C01S H01Z 0.9800 . ?
C01S H 0.9800 . ?
C01S HA 0.9800 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 Cl2 1.709(5) . ?
C29 Cl28 1.738(5) . ?
Cl3 C28 1.728(9) . ?
Cl1 C28 1.738(11) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
Cl3A C28A 1.774(14) . ?
C28A H28C 0.9900 . ?
C28A H28D 0.9900 . ?
C28A Cl1A 1.678(12) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C4 N5 C8 118.8(3) . . ?
C27 N2 C2 104.6(3) . . ?
C4 N1 C27 119.6(3) . . ?
C4 N1 C3 133.2(3) . . ?
C27 N1 C3 105.9(2) . . ?
C30 N4 C32 105.1(3) . . ?
C8 N3 C31 134.1(3) . . ?
C8 N3 C30 119.0(3) . . ?
C30 N3 C31 106.0(2) . . ?
C22 C23 C24 120.4(3) . . ?
C18 C23 C24 120.2(3) . . ?
C18 C23 C22 119.3(3) . . ?
N2 C2 C22 125.4(3) . . ?
N2 C2 C3 112.6(3) . . ?
C3 C2 C22 121.9(3) . . ?
N5 C4 N1 118.5(3) . . ?
N5 C4 C5 124.0(3) . . ?
N1 C4 C5 117.4(3) . . ?
N5 C8 N3 118.4(3) . . ?
N5 C8 C7 123.4(3) . . ?
N3 C8 C7 118.1(3) . . ?
C8 C7 C25 121.8(3) . . ?
C6 C7 C8 115.3(3) . . ?
C6 C7 C25 122.7(3) . . ?
C24 C11 C3 115.3(3) . . ?
C12 C11 C24 118.5(3) . . ?
C12 C11 C3 126.1(3) . . ?
N3 C31 C44 134.3(3) . . ?
C32 C31 N3 103.7(3) . . ?
C32 C31 C44 121.8(3) . . ?
C11 C24 C23 121.7(3) . . ?
C15 C24 C23 118.7(3) . . ?
C15 C24 C11 119.5(3) . . ?
C23 C22 C2 117.2(3) . . ?
C21 C22 C23 119.9(3) . . ?
C21 C22 C2 122.9(3) . . ?
N2 C27 N1 112.5(3) . . ?
N2 C27 C9 126.8(3) . . ?
N1 C27 C9 120.7(3) . . ?
N4 C32 C31 112.9(3) . . ?
N4 C32 C33 124.7(3) . . ?
C31 C32 C33 122.4(3) . . ?
C46 C45 C44 122.4(3) . . ?
C40 C45 C44 119.4(3) . . ?
C40 C45 C46 118.2(3) . . ?
N4 C30 N3 112.3(3) . . ?
N4 C30 C26 126.0(3) . . ?
N3 C30 C26 121.7(3) . . ?
C4 C5 C10 121.1(3) . . ?
C6 C5 C4 114.8(3) . . ?
C6 C5 C10 124.0(3) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 C22 120.4(3) . . ?
C20 C21 H21 119.8 . . ?
N1 C3 C11 132.6(3) . . ?
C2 C3 N1 104.3(3) . . ?
C2 C3 C11 122.4(3) . . ?
C45 C44 C31 115.4(3) . . ?
C43 C44 C31 126.6(3) . . ?
C43 C44 C45 117.9(3) . . ?
C24 C15 C16 119.2(3) . . ?
C14 C15 C24 119.1(3) . . ?
C14 C15 C16 121.6(3) . . ?
C46 C33 C32 117.2(3) . . ?
C34 C33 C32 122.6(3) . . ?
C34 C33 C46 120.2(3) . . ?
C33 C46 C45 120.4(3) . . ?
C33 C46 C37 118.9(3) . . ?
C37 C46 C45 120.7(3) . . ?
C7 C6 H6 118.5 . . ?
C5 C6 C7 122.9(3) . . ?
C5 C6 H6 118.5 . . ?
C45 C40 C39 119.7(3) . . ?
C41 C40 C45 119.8(3) . . ?
C41 C40 C39 120.5(3) . . ?
C44 C43 H43 119.1 . . ?
C42 C43 C44 121.9(3) . . ?
C42 C43 H43 119.1 . . ?
C20 C19 H19 119.5 . . ?
C20 C19 C18 121.0(3) . . ?
C18 C19 H19 119.5 . . ?
C5 C10 C014 118.4(3) . . ?
C9 C10 C5 118.8(3) . . ?
C9 C10 C014 122.5(3) . . ?
C27 C9 C013 115.6(3) . . ?
C10 C9 C27 119.4(3) . . ?
C10 C9 C013 125.0(3) . . ?
C30 C26 C01J 116.9(3) . . ?
C25 C26 C30 119.2(3) . . ?
C25 C26 C01J 123.9(3) . . ?
C40 C41 H41 120.0 . . ?
C42 C41 C40 120.0(3) . . ?
C42 C41 H41 120.0 . . ?
C21 C20 H20 119.8 . . ?
C19 C20 C21 120.4(3) . . ?
C19 C20 H20 119.8 . . ?
C9 C013 H01A 108.6 . . ?
C9 C013 H01B 108.6 . . ?
C9 C013 C01I 114.6(3) . . ?
H01A C013 H01B 107.6 . . ?
C01I C013 H01A 108.6 . . ?
C01I C013 H01B 108.6 . . ?
C10 C014 H01C 108.9 . . ?
C10 C014 H01D 108.9 . . ?
C10 C014 C01H 113.4(3) . . ?
H01C C014 H01D 107.7 . . ?
C01H C014 H01C 108.9 . . ?
C01H C014 H01D 108.9 . . ?
C46 C37 C38 118.7(3) . . ?
C36 C37 C46 119.3(3) . . ?
C36 C37 C38 121.9(3) . . ?
C23 C18 C17 118.9(3) . . ?
C19 C18 C23 118.9(3) . . ?
C19 C18 C17 122.2(3) . . ?
C37 C36 H36 119.7 . . ?
C35 C36 C37 120.5(3) . . ?
C35 C36 H36 119.7 . . ?
C15 C14 H14 119.8 . . ?
C13 C14 C15 120.4(3) . . ?
C13 C14 H14 119.8 . . ?
C18 C17 H17 119.5 . . ?
C16 C17 C18 121.1(3) . . ?
C16 C17 H17 119.5 . . ?
C15 C16 H16 119.1 . . ?
C17 C16 C15 121.8(3) . . ?
C17 C16 H16 119.1 . . ?
C33 C34 H34 119.9 . . ?
C35 C34 C33 120.2(3) . . ?
C35 C34 H34 119.9 . . ?
C7 C25 C01O 117.8(3) . . ?
C26 C25 C7 118.8(3) . . ?
C26 C25 C01O 123.3(3) . . ?
C14 C13 H13 119.5 . . ?
C14 C13 C12 121.0(3) . . ?
C12 C13 H13 119.5 . . ?
C11 C12 H12 119.5 . . ?
C13 C12 C11 121.1(3) . . ?
C13 C12 H12 119.5 . . ?
C43 C42 H42 119.6 . . ?
C41 C42 C43 120.8(3) . . ?
C41 C42 H42 119.6 . . ?
C36 C35 C34 120.9(3) . . ?
C36 C35 H35 119.6 . . ?
C34 C35 H35 119.6 . . ?
C014 C01H H01E 109.3 . . ?
C014 C01H H01F 109.3 . . ?
H01E C01H H01F 107.9 . . ?
C01P C01H C014 111.8(3) . . ?
C01P C01H H01E 109.3 . . ?
C01P C01H H01F 109.3 . . ?
C013 C01I H01G 108.7 . . ?
C013 C01I H01H 108.7 . . ?
H01G C01I H01H 107.6 . . ?
C01R C01I C013 114.4(3) . . ?
C01R C01I H01G 108.7 . . ?
C01R C01I H01H 108.7 . . ?
C26 C01J H01I 108.7 . . ?
C26 C01J H01J 108.7 . . ?
C26 C01J C01M 114.4(3) . . ?
H01I C01J H01J 107.6 . . ?
C01M C01J H01I 108.7 . . ?
C01M C01J H01J 108.7 . . ?
C37 C38 H38 119.4 . . ?
C39 C38 C37 121.3(3) . . ?
C39 C38 H38 119.4 . . ?
C40 C39 H39 119.3 . . ?
C38 C39 C40 121.4(3) . . ?
C38 C39 H39 119.3 . . ?
C01J C01M H01K 108.7 . . ?
C01J C01M H01L 108.7 . . ?
H01K C01M H01L 107.6 . . ?
C01N C01M C01J 114.1(3) . . ?
C01N C01M H01K 108.7 . . ?
C01N C01M H01L 108.7 . . ?
C01M C01N H01M 109.5 . . ?
C01M C01N H01N 109.5 . . ?
C01M C01N H01O 109.5 . . ?
H01M C01N H01N 109.5 . . ?
H01M C01N H01O 109.5 . . ?
H01N C01N H01O 109.5 . . ?
C25 C01O H01P 108.7 . . ?
C25 C01O H01Q 108.7 . . ?
C25 C01O C01Q 114.1(3) . . ?
H01P C01O H01Q 107.6 . . ?
C01Q C01O H01P 108.7 . . ?
C01Q C01O H01Q 108.7 . . ?
C01H C01P H01R 109.5 . . ?
C01H C01P H01S 109.5 . . ?
C01H C01P H01T 109.5 . . ?
H01R C01P H01S 109.5 . . ?
H01R C01P H01T 109.5 . . ?
H01S C01P H01T 109.5 . . ?
C01O C01Q H01U 109.4 . . ?
C01O C01Q H01V 109.4 . . ?
H01U C01Q H01V 108.0 . . ?
C01S C01Q C01O 111.4(4) . . ?
C01S C01Q H01U 109.4 . . ?
C01S C01Q H01V 109.4 . . ?
C01I C01R H01W 109.5 . . ?
C01I C01R H01X 109.5 . . ?
C01I C01R H01Y 109.5 . . ?
H01W C01R H01X 109.5 . . ?
H01W C01R H01Y 109.5 . . ?
H01X C01R H01Y 109.5 . . ?
C01Q C01S H01Z 109.5 . . ?
C01Q C01S H 109.5 . . ?
C01Q C01S HA 109.5 . . ?
H01Z C01S H 109.5 . . ?
H01Z C01S HA 109.5 . . ?
H C01S HA 109.5 . . ?
H29A C29 H29B 107.8 . . ?
Cl2 C29 H29A 109.0 . . ?
Cl2 C29 H29B 109.0 . . ?
Cl2 C29 Cl28 113.0(3) . . ?
Cl28 C29 H29A 109.0 . . ?
Cl28 C29 H29B 109.0 . . ?
Cl3 C28 Cl1 113.0(6) . . ?
Cl3 C28 H28A 109.0 . . ?
Cl3 C28 H28B 109.0 . . ?
Cl1 C28 H28A 109.0 . . ?
Cl1 C28 H28B 109.0 . . ?
H28A C28 H28B 107.8 . . ?
Cl3A C28A H28C 109.4 . . ?
Cl3A C28A H28D 109.4 . . ?
H28C C28A H28D 108.0 . . ?
Cl1A C28A Cl3A 111.1(8) . . ?
Cl1A C28A H28C 109.4 . . ?
Cl1A C28A H28D 109.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N5 C4 C5 C6 8.0(4) . . . . ?
N5 C4 C5 C10 -168.6(3) . . . . ?
N5 C8 C7 C6 7.6(4) . . . . ?
N5 C8 C7 C25 -168.5(3) . . . . ?
N2 C2 C22 C23 176.6(3) . . . . ?
N2 C2 C22 C21 -2.9(5) . . . . ?
N2 C2 C3 N1 3.1(3) . . . . ?
N2 C2 C3 C11 -168.2(3) . . . . ?
N2 C27 C9 C10 -179.0(3) . . . . ?
N2 C27 C9 C013 1.4(5) . . . . ?
N1 C4 C5 C6 -175.0(3) . . . . ?
N1 C4 C5 C10 8.4(4) . . . . ?
N1 C27 C9 C10 -2.2(5) . . . . ?
N1 C27 C9 C013 178.2(3) . . . . ?
N4 C32 C33 C46 178.0(3) . . . . ?
N4 C32 C33 C34 -1.1(5) . . . . ?
N4 C30 C26 C25 179.0(3) . . . . ?
N4 C30 C26 C01J 1.8(5) . . . . ?
N3 C8 C7 C6 -175.6(3) . . . . ?
N3 C8 C7 C25 8.2(4) . . . . ?
N3 C31 C32 N4 2.0(3) . . . . ?
N3 C31 C32 C33 -177.9(3) . . . . ?
N3 C31 C44 C45 178.9(3) . . . . ?
N3 C31 C44 C43 -4.6(6) . . . . ?
N3 C30 C26 C25 -1.8(5) . . . . ?
N3 C30 C26 C01J -179.0(3) . . . . ?
C23 C24 C15 C14 173.4(3) . . . . ?
C23 C24 C15 C16 -4.0(5) . . . . ?
C23 C22 C21 C20 0.8(5) . . . . ?
C23 C18 C17 C16 -3.2(5) . . . . ?
C2 N2 C27 N1 -0.9(3) . . . . ?
C2 N2 C27 C9 176.1(3) . . . . ?
C2 C22 C21 C20 -179.6(3) . . . . ?
C4 N5 C8 N3 177.9(3) . . . . ?
C4 N5 C8 C7 -5.3(4) . . . . ?
C4 N1 C27 N2 -166.1(3) . . . . ?
C4 N1 C27 C9 16.7(4) . . . . ?
C4 N1 C3 C2 163.3(3) . . . . ?
C4 N1 C3 C11 -26.8(6) . . . . ?
C4 C5 C6 C7 -5.2(4) . . . . ?
C4 C5 C10 C9 5.5(4) . . . . ?
C4 C5 C10 C014 -179.7(3) . . . . ?
C8 N5 C4 N1 -179.9(3) . . . . ?
C8 N5 C4 C5 -2.9(4) . . . . ?
C8 N3 C31 C32 166.7(3) . . . . ?
C8 N3 C31 C44 -19.4(6) . . . . ?
C8 N3 C30 N4 -169.6(3) . . . . ?
C8 N3 C30 C26 11.1(4) . . . . ?
C8 C7 C6 C5 -1.9(4) . . . . ?
C8 C7 C25 C26 0.9(5) . . . . ?
C8 C7 C25 C01O 177.2(3) . . . . ?
C7 C25 C01O C01Q 75.1(4) . . . . ?
C11 C24 C15 C14 -3.7(5) . . . . ?
C11 C24 C15 C16 178.8(3) . . . . ?
C31 N3 C8 N5 -4.1(5) . . . . ?
C31 N3 C8 C7 178.9(3) . . . . ?
C31 N3 C30 N4 0.8(3) . . . . ?
C31 N3 C30 C26 -178.5(3) . . . . ?
C31 C32 C33 C46 -2.1(4) . . . . ?
C31 C32 C33 C34 178.8(3) . . . . ?
C31 C44 C43 C42 178.5(3) . . . . ?
C24 C23 C22 C2 -5.0(4) . . . . ?
C24 C23 C22 C21 174.6(3) . . . . ?
C24 C23 C18 C19 -175.0(3) . . . . ?
C24 C23 C18 C17 3.2(5) . . . . ?
C24 C11 C3 N1 179.7(3) . . . . ?
C24 C11 C3 C2 -11.9(4) . . . . ?
C24 C11 C12 C13 -5.8(5) . . . . ?
C24 C15 C14 C13 -2.0(5) . . . . ?
C24 C15 C16 C17 4.3(5) . . . . ?
C22 C23 C24 C11 1.4(5) . . . . ?
C22 C23 C24 C15 -175.6(3) . . . . ?
C22 C23 C18 C19 1.0(4) . . . . ?
C22 C23 C18 C17 179.3(3) . . . . ?
C22 C2 C3 N1 -179.9(3) . . . . ?
C22 C2 C3 C11 8.9(5) . . . . ?
C22 C21 C20 C19 0.2(5) . . . . ?
C27 N2 C2 C22 -178.3(3) . . . . ?
C27 N2 C2 C3 -1.4(4) . . . . ?
C27 N1 C4 N5 157.9(3) . . . . ?
C27 N1 C4 C5 -19.2(4) . . . . ?
C27 N1 C3 C2 -3.4(3) . . . . ?
C27 N1 C3 C11 166.5(3) . . . . ?
C27 C9 C013 C01I -73.4(4) . . . . ?
C32 N4 C30 N3 0.4(3) . . . . ?
C32 N4 C30 C26 179.7(3) . . . . ?
C32 C31 C44 C45 -8.1(4) . . . . ?
C32 C31 C44 C43 168.4(3) . . . . ?
C32 C33 C46 C45 -1.7(4) . . . . ?
C32 C33 C46 C37 -179.1(3) . . . . ?
C32 C33 C34 C35 179.5(3) . . . . ?
C45 C44 C43 C42 -5.1(5) . . . . ?
C45 C46 C37 C36 -177.2(3) . . . . ?
C45 C46 C37 C38 1.3(5) . . . . ?
C45 C40 C41 C42 -3.5(5) . . . . ?
C45 C40 C39 C38 1.0(5) . . . . ?
C30 N4 C32 C31 -1.5(4) . . . . ?
C30 N4 C32 C33 178.4(3) . . . . ?
C30 N3 C8 N5 163.0(3) . . . . ?
C30 N3 C8 C7 -13.9(4) . . . . ?
C30 N3 C31 C32 -1.7(3) . . . . ?
C30 N3 C31 C44 172.2(3) . . . . ?
C30 C26 C25 C7 -4.1(5) . . . . ?
C30 C26 C25 C01O 179.8(3) . . . . ?
C30 C26 C01J C01M -102.7(3) . . . . ?
C5 C10 C9 C27 -8.6(4) . . . . ?
C5 C10 C9 C013 171.0(3) . . . . ?
C5 C10 C014 C01H -82.4(4) . . . . ?
C3 N1 C4 N5 -7.3(5) . . . . ?
C3 N1 C4 C5 175.5(3) . . . . ?
C3 N1 C27 N2 2.8(3) . . . . ?
C3 N1 C27 C9 -174.4(3) . . . . ?
C3 C2 C22 C23 0.0(4) . . . . ?
C3 C2 C22 C21 -179.6(3) . . . . ?
C3 C11 C24 C23 6.8(4) . . . . ?
C3 C11 C24 C15 -176.2(3) . . . . ?
C3 C11 C12 C13 178.4(3) . . . . ?
C44 C31 C32 N4 -172.8(3) . . . . ?
C44 C31 C32 C33 7.3(5) . . . . ?
C44 C45 C46 C33 0.3(5) . . . . ?
C44 C45 C46 C37 177.7(3) . . . . ?
C44 C45 C40 C41 -0.9(5) . . . . ?
C44 C45 C40 C39 -179.0(3) . . . . ?
C44 C43 C42 C41 0.9(5) . . . . ?
C15 C14 C13 C12 3.9(5) . . . . ?
C33 C46 C37 C36 0.2(5) . . . . ?
C33 C46 C37 C38 178.8(3) . . . . ?
C33 C34 C35 C36 -1.2(5) . . . . ?
C46 C45 C44 C31 4.4(4) . . . . ?
C46 C45 C44 C43 -172.4(3) . . . . ?
C46 C45 C40 C41 176.7(3) . . . . ?
C46 C45 C40 C39 -1.4(4) . . . . ?
C46 C33 C34 C35 0.5(5) . . . . ?
C46 C37 C36 C35 -0.9(5) . . . . ?
C46 C37 C38 C39 -1.8(5) . . . . ?
C6 C7 C25 C26 -175.0(3) . . . . ?
C6 C7 C25 C01O 1.3(5) . . . . ?
C6 C5 C10 C9 -170.7(3) . . . . ?
C6 C5 C10 C014 4.1(5) . . . . ?
C40 C45 C44 C31 -178.2(3) . . . . ?
C40 C45 C44 C43 5.1(4) . . . . ?
C40 C45 C46 C33 -177.2(3) . . . . ?
C40 C45 C46 C37 0.2(4) . . . . ?
C40 C41 C42 C43 3.6(5) . . . . ?
C19 C18 C17 C16 175.0(3) . . . . ?
C10 C5 C6 C7 171.3(3) . . . . ?
C10 C9 C013 C01I 107.0(4) . . . . ?
C10 C014 C01H C01P 176.4(3) . . . . ?
C9 C10 C014 C01H 92.2(4) . . . . ?
C9 C013 C01I C01R -64.0(4) . . . . ?
C26 C25 C01O C01Q -108.8(4) . . . . ?
C26 C01J C01M C01N 67.8(4) . . . . ?
C41 C40 C39 C38 -177.1(3) . . . . ?
C20 C19 C18 C23 0.0(5) . . . . ?
C20 C19 C18 C17 -178.2(3) . . . . ?
C014 C10 C9 C27 176.9(3) . . . . ?
C014 C10 C9 C013 -3.5(5) . . . . ?
C37 C36 C35 C34 1.4(5) . . . . ?
C37 C38 C39 C40 0.7(5) . . . . ?
C18 C23 C24 C11 177.4(3) . . . . ?
C18 C23 C24 C15 0.4(5) . . . . ?
C18 C23 C22 C2 179.0(3) . . . . ?
C18 C23 C22 C21 -1.4(4) . . . . ?
C18 C19 C20 C21 -0.6(5) . . . . ?
C18 C17 C16 C15 -0.6(5) . . . . ?
C36 C37 C38 C39 176.7(3) . . . . ?
C14 C15 C16 C17 -173.1(3) . . . . ?
C14 C13 C12 C11 0.1(5) . . . . ?
C16 C15 C14 C13 175.4(3) . . . . ?
C34 C33 C46 C45 177.5(3) . . . . ?
C34 C33 C46 C37 0.0(4) . . . . ?
C25 C7 C6 C5 174.2(3) . . . . ?
C25 C26 C01J C01M 80.2(4) . . . . ?
C25 C01O C01Q C01S -167.1(3) . . . . ?
C12 C11 C24 C23 -169.5(3) . . . . ?
C12 C11 C24 C15 7.5(4) . . . . ?
C12 C11 C3 N1 -4.4(6) . . . . ?
C12 C11 C3 C2 164.0(3) . . . . ?
C01J C26 C25 C7 172.9(3) . . . . ?
C01J C26 C25 C01O -3.2(5) . . . . ?
C38 C37 C36 C35 -179.4(3) . . . . ?
C39 C40 C41 C42 174.6(3) . . . . ?

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

data_f2
_database_code_depnum_ccdc_archive 'CCDC 2158814'
loop_
_audit_author_name
_audit_author_address
'Pirudhan Karak'
;Indian Institute of Science Education and Research Bhopal
India
;
_audit_update_record             
;
2022-03-15 deposited with the CCDC.	2022-09-12 downloaded from the CCDC.
;
_audit_creation_date             2022-03-11
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C57 H53 I2 N5 Rh2, 2(C H Cl3)'
_chemical_formula_sum            'C59 H55 Cl6 I2 N5 Rh2'
_chemical_formula_weight         1506.40
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   15.6999(9)
_cell_length_b                   18.4945(10)
_cell_length_c                   20.4988(11)
_cell_angle_alpha                90
_cell_angle_beta                 91.779(3)
_cell_angle_gamma                90
_cell_volume                     5949.2(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7494
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.547
_cell_measurement_theta_min      2.587
_shelx_estimated_absorpt_T_max   0.885
_shelx_estimated_absorpt_T_min   0.770
_exptl_absorpt_coefficient_mu    1.904
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.5943
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/2 (Bruker,2014/2) was used for absorption correction.
wR2(int) was 0.1001 before and 0.0483 after correction.
The Ratio of minimum to maximum transmission is 0.7968.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   ?
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.682
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2968
_exptl_crystal_size_max          0.145
_exptl_crystal_size_mid          0.133
_exptl_crystal_size_min          0.066
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0401
_diffrn_reflns_av_unetI/netI     0.0442
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            25663
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.700
_diffrn_reflns_theta_min         1.702
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6401
_reflns_number_total             7506
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.751
_refine_diff_density_min         -0.801
_refine_diff_density_rms         0.110
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     341
_refine_ls_number_reflns         7506
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0429
_refine_ls_R_factor_gt           0.0344
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0349P)²+8.2472P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0766
_refine_ls_wR_factor_ref         0.0810
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Ternary CH refined with riding coordinates:
 C201(H201)
1.b Aromatic/amide H refined with riding coordinates:
 C11(H11), C12(H12), C13(H13), C14(H14), C17(H17), C18(H18), C19(H19),
 C20(H20), C6(H6)
1.c Idealised Me refined as rotating group:
 C150(H15A,H15B,H15C), C154(H15D,H15E,H15F), C151(H15G,H15H,H15I), C152(H15J,
 H15K,H15L), C153(H15M,H15N,H15O), C301(H30A,H30B,H30C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.29826(2) 0.16802(2) 0.85282(2) 0.02470(6) Uani 1 1 d . . . . .
Rh1 Rh 0.45980(2) 0.18308(2) 0.89575(2) 0.01734(6) Uani 1 1 d . . . . .
N1 N 0.47608(14) 0.33548(11) 0.86494(12) 0.0166(5) Uani 1 1 d . . . . .
N5 N 0.500000 0.34002(16) 0.750000 0.0163(6) Uani 1 2 d S T P . .
Cl3 Cl 0.74096(13) 0.15658(11) 0.18577(8) 0.0982(5) Uani 1 1 d . . . . .
C142 C 0.57996(19) 0.15387(16) 0.94022(19) 0.0303(8) Uani 1 1 d . . . . .
C141 C 0.51955(19) 0.15013(14) 0.99242(17) 0.0249(6) Uani 1 1 d . . . . .
C140 C 0.45869(18) 0.09724(14) 0.97576(16) 0.0228(6) Uani 1 1 d . . . . .
C144 C 0.4831(2) 0.06466(15) 0.91448(17) 0.0269(7) Uani 1 1 d . . . . .
C150 C 0.4376(2) 0.00266(16) 0.8824(2) 0.0398(9) Uani 1 1 d . . . . .
H15A H 0.377429 0.012146 0.880648 0.060 Uiso 1 1 calc R U . . .
H15B H 0.448575 -0.040647 0.907110 0.060 Uiso 1 1 calc R U . . .
H15C H 0.457440 -0.003401 0.838959 0.060 Uiso 1 1 calc R U . . .
C143 C 0.5598(2) 0.09681(15) 0.89470(18) 0.0302(7) Uani 1 1 d . . . . .
C154 C 0.6150(3) 0.0745(2) 0.8397(2) 0.0515(11) Uani 1 1 d . . . . .
H15D H 0.582599 0.044686 0.809639 0.077 Uiso 1 1 calc R U . . .
H15E H 0.663116 0.047809 0.856736 0.077 Uiso 1 1 calc R U . . .
H15F H 0.634447 0.116779 0.817392 0.077 Uiso 1 1 calc R U . . .
C151 C 0.3842(2) 0.07451(18) 1.01483(19) 0.0338(8) Uani 1 1 d . . . . .
H15G H 0.394844 0.027476 1.033139 0.051 Uiso 1 1 calc R U . . .
H15H H 0.333855 0.072829 0.987029 0.051 Uiso 1 1 calc R U . . .
H15I H 0.376041 0.108649 1.049361 0.051 Uiso 1 1 calc R U . . .
C152 C 0.5262(2) 0.19357(18) 1.05434(19) 0.0385(9) Uani 1 1 d . . . . .
H15J H 0.574603 0.177495 1.080175 0.058 Uiso 1 1 calc R U . . .
H15K H 0.475358 0.187161 1.078534 0.058 Uiso 1 1 calc R U . . .
H15L H 0.532856 0.243803 1.043852 0.058 Uiso 1 1 calc R U . . .
C153 C 0.6593(2) 0.1990(2) 0.9401(3) 0.0512(12) Uani 1 1 d . . . . .
H15M H 0.706337 0.171493 0.957898 0.077 Uiso 1 1 calc R U . . .
H15N H 0.651390 0.241473 0.966228 0.077 Uiso 1 1 calc R U . . .
H15O H 0.670857 0.213068 0.896195 0.077 Uiso 1 1 calc R U . . .
C1 C 0.44457(16) 0.28861(14) 0.90989(14) 0.0171(5) Uani 1 1 d . . . . .
C3 C 0.46260(16) 0.40705(13) 0.88453(14) 0.0151(5) Uani 1 1 d . . . . .
C2 C 0.41743(16) 0.40318(13) 0.94096(14) 0.0158(5) Uani 1 1 d . . . . .
N2 N 0.40799(14) 0.32938(11) 0.95592(12) 0.0180(5) Uani 1 1 d . . . . .
C301 C 0.35666(19) 0.29765(15) 1.00703(15) 0.0234(6) Uani 1 1 d . . . . .
H30A H 0.356664 0.245952 1.002832 0.035 Uiso 1 1 calc R U . . .
H30B H 0.299266 0.315316 1.002702 0.035 Uiso 1 1 calc R U . . .
H30C H 0.380393 0.310881 1.049080 0.035 Uiso 1 1 calc R U . . .
C21 C 0.38695(16) 0.46613(14) 0.97401(15) 0.0180(5) Uani 1 1 d . . . . .
C16 C 0.40780(16) 0.53371(14) 0.94598(15) 0.0193(6) Uani 1 1 d . . . . .
C15 C 0.46453(17) 0.53798(14) 0.89082(15) 0.0197(6) Uani 1 1 d . . . . .
C10 C 0.49495(16) 0.47407(13) 0.86062(14) 0.0171(5) Uani 1 1 d . . . . .
C11 C 0.55944(17) 0.47899(14) 0.81396(15) 0.0195(6) Uani 1 1 d . . . . .
H11 H 0.580267 0.437013 0.795220 0.023 Uiso 1 1 calc R U . . .
C12 C 0.59164(19) 0.54485(15) 0.79600(16) 0.0237(6) Uani 1 1 d . . . . .
H12 H 0.635493 0.547321 0.766614 0.028 Uiso 1 1 calc R U . . .
C13 C 0.5582(2) 0.60793(15) 0.82209(16) 0.0270(7) Uani 1 1 d . . . . .
H13 H 0.577700 0.652650 0.808150 0.032 Uiso 1 1 calc R U . . .
C14 C 0.49673(19) 0.60474(14) 0.86815(16) 0.0246(6) Uani 1 1 d . . . . .
H14 H 0.475573 0.647599 0.884989 0.030 Uiso 1 1 calc R U . . .
C17 C 0.3758(2) 0.59652(15) 0.97590(17) 0.0273(7) Uani 1 1 d . . . . .
H17 H 0.387676 0.641471 0.958006 0.033 Uiso 1 1 calc R U . . .
C18 C 0.3274(2) 0.59318(16) 1.03068(17) 0.0286(7) Uani 1 1 d . . . . .
H18 H 0.307203 0.635527 1.049137 0.034 Uiso 1 1 calc R U . . .
C19 C 0.30877(18) 0.52665(16) 1.05859(16) 0.0255(6) Uani 1 1 d . . . . .
H19 H 0.276477 0.524521 1.095819 0.031 Uiso 1 1 calc R U . . .
C20 C 0.33819(17) 0.46418(15) 1.03095(15) 0.0213(6) Uani 1 1 d . . . . .
H20 H 0.325899 0.419869 1.049934 0.026 Uiso 1 1 calc R U . . .
C4 C 0.49174(15) 0.30082(14) 0.80372(14) 0.0161(5) Uani 1 1 d . . . . .
C5 C 0.48828(16) 0.22544(14) 0.80821(14) 0.0179(6) Uani 1 1 d . . . . .
C6 C 0.500000 0.18892(19) 0.750000 0.0191(8) Uani 1 2 d S T P . .
H6 H 0.500002 0.138636 0.750001 0.023 Uiso 1 2 calc R U P . .
C201 C 0.7153(3) 0.1643(2) 0.2677(2) 0.0467(10) Uani 1 1 d . . . . .
H201 H 0.736169 0.211179 0.283790 0.056 Uiso 1 1 calc R U . . .
Cl1 Cl 0.76605(9) 0.09699(9) 0.31317(9) 0.0903(5) Uani 1 1 d . . . . .
Cl2 Cl 0.60577(8) 0.16114(11) 0.27767(10) 0.0995(6) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 Rh1 2.6732(3) . ?
Rh1 C142 2.139(3) . ?
Rh1 C141 2.250(3) . ?
Rh1 C140 2.283(3) . ?
Rh1 C144 2.251(3) . ?
Rh1 C143 2.239(3) . ?
Rh1 C1 1.989(3) . ?
Rh1 C5 2.021(3) . ?
N1 C1 1.369(4) . ?
N1 C3 1.401(3) . ?
N1 C4 1.437(4) . ?
N5 C4 1.328(3) . ?
N5 C4 1.328(3) 2_656 ?
Cl3 C201 1.745(5) . ?
C142 C141 1.453(5) . ?
C142 C143 1.437(5) . ?
C142 C153 1.499(4) . ?
C141 C140 1.402(4) . ?
C141 C152 1.503(5) . ?
C140 C144 1.455(5) . ?
C140 C151 1.499(4) . ?
C144 C150 1.493(4) . ?
C144 C143 1.414(5) . ?
C150 H15A 0.9600 . ?
C150 H15B 0.9600 . ?
C150 H15C 0.9600 . ?
C143 C154 1.501(5) . ?
C154 H15D 0.9600 . ?
C154 H15E 0.9600 . ?
C154 H15F 0.9600 . ?
C151 H15G 0.9600 . ?
C151 H15H 0.9600 . ?
C151 H15I 0.9600 . ?
C152 H15J 0.9600 . ?
C152 H15K 0.9600 . ?
C152 H15L 0.9600 . ?
C153 H15M 0.9600 . ?
C153 H15N 0.9600 . ?
C153 H15O 0.9600 . ?
C1 N2 1.350(4) . ?
C3 C2 1.377(4) . ?
C3 C10 1.432(4) . ?
C2 N2 1.408(3) . ?
C2 C21 1.437(4) . ?
N2 C301 1.464(4) . ?
C301 H30A 0.9600 . ?
C301 H30B 0.9600 . ?
C301 H30C 0.9600 . ?
C21 C16 1.418(4) . ?
C21 C20 1.416(4) . ?
C16 C15 1.463(4) . ?
C16 C17 1.413(4) . ?
C15 C10 1.424(4) . ?
C15 C14 1.418(4) . ?
C10 C11 1.417(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.373(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.393(4) . ?
C13 H13 0.9300 . ?
C13 C14 1.372(5) . ?
C14 H14 0.9300 . ?
C17 H17 0.9300 . ?
C17 C18 1.376(5) . ?
C18 H18 0.9300 . ?
C18 C19 1.392(4) . ?
C19 H19 0.9300 . ?
C19 C20 1.373(4) . ?
C20 H20 0.9300 . ?
C4 C5 1.398(3) . ?
C5 C6 1.388(3) . ?
C6 H6 0.9300 . ?
C201 H201 0.9800 . ?
C201 Cl1 1.734(4) . ?
C201 Cl2 1.739(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C142 Rh1 I1 158.31(8) . . ?
C142 Rh1 C141 38.57(13) . . ?
C142 Rh1 C140 62.91(11) . . ?
C142 Rh1 C144 62.95(11) . . ?
C142 Rh1 C143 38.25(13) . . ?
C141 Rh1 I1 128.84(8) . . ?
C141 Rh1 C140 36.03(10) . . ?
C141 Rh1 C144 61.66(11) . . ?
C140 Rh1 I1 97.80(7) . . ?
C144 Rh1 I1 95.86(8) . . ?
C144 Rh1 C140 37.43(12) . . ?
C143 Rh1 I1 125.52(9) . . ?
C143 Rh1 C141 62.75(12) . . ?
C143 Rh1 C140 62.12(12) . . ?
C143 Rh1 C144 36.70(11) . . ?
C1 Rh1 I1 91.90(7) . . ?
C1 Rh1 C142 107.11(11) . . ?
C1 Rh1 C141 100.73(11) . . ?
C1 Rh1 C140 125.04(11) . . ?
C1 Rh1 C144 161.71(12) . . ?
C1 Rh1 C143 142.03(11) . . ?
C1 Rh1 C5 77.29(11) . . ?
C5 Rh1 I1 88.96(7) . . ?
C5 Rh1 C142 105.06(12) . . ?
C5 Rh1 C141 142.13(11) . . ?
C5 Rh1 C140 156.11(11) . . ?
C5 Rh1 C144 119.29(12) . . ?
C5 Rh1 C143 95.35(12) . . ?
C1 N1 C3 110.1(2) . . ?
C1 N1 C4 112.4(2) . . ?
C3 N1 C4 134.7(2) . . ?
C4 N5 C4 113.8(3) . 2_656 ?
C141 C142 Rh1 74.85(16) . . ?
C141 C142 C153 126.0(3) . . ?
C143 C142 Rh1 74.65(17) . . ?
C143 C142 C141 107.9(3) . . ?
C143 C142 C153 125.1(4) . . ?
C153 C142 Rh1 125.5(2) . . ?
C142 C141 Rh1 66.58(17) . . ?
C142 C141 C152 124.5(3) . . ?
C140 C141 Rh1 73.27(17) . . ?
C140 C141 C142 108.0(3) . . ?
C140 C141 C152 127.4(3) . . ?
C152 C141 Rh1 128.0(2) . . ?
C141 C140 Rh1 70.70(17) . . ?
C141 C140 C144 107.7(3) . . ?
C141 C140 C151 127.1(3) . . ?
C144 C140 Rh1 70.11(16) . . ?
C144 C140 C151 125.2(3) . . ?
C151 C140 Rh1 127.06(19) . . ?
C140 C144 Rh1 72.47(15) . . ?
C140 C144 C150 124.2(3) . . ?
C150 C144 Rh1 126.8(2) . . ?
C143 C144 Rh1 71.17(15) . . ?
C143 C144 C140 108.8(3) . . ?
C143 C144 C150 126.7(3) . . ?
C144 C150 H15A 109.5 . . ?
C144 C150 H15B 109.5 . . ?
C144 C150 H15C 109.5 . . ?
H15A C150 H15B 109.5 . . ?
H15A C150 H15C 109.5 . . ?
H15B C150 H15C 109.5 . . ?
C142 C143 Rh1 67.11(16) . . ?
C142 C143 C154 124.7(3) . . ?
C144 C143 Rh1 72.13(16) . . ?
C144 C143 C142 107.2(3) . . ?
C144 C143 C154 128.1(3) . . ?
C154 C143 Rh1 128.6(2) . . ?
C143 C154 H15D 109.5 . . ?
C143 C154 H15E 109.5 . . ?
C143 C154 H15F 109.5 . . ?
H15D C154 H15E 109.5 . . ?
H15D C154 H15F 109.5 . . ?
H15E C154 H15F 109.5 . . ?
C140 C151 H15G 109.5 . . ?
C140 C151 H15H 109.5 . . ?
C140 C151 H15I 109.5 . . ?
H15G C151 H15H 109.5 . . ?
H15G C151 H15I 109.5 . . ?
H15H C151 H15I 109.5 . . ?
C141 C152 H15J 109.5 . . ?
C141 C152 H15K 109.5 . . ?
C141 C152 H15L 109.5 . . ?
H15J C152 H15K 109.5 . . ?
H15J C152 H15L 109.5 . . ?
H15K C152 H15L 109.5 . . ?
C142 C153 H15M 109.5 . . ?
C142 C153 H15N 109.5 . . ?
C142 C153 H15O 109.5 . . ?
H15M C153 H15N 109.5 . . ?
H15M C153 H15O 109.5 . . ?
H15N C153 H15O 109.5 . . ?
N1 C1 Rh1 118.4(2) . . ?
N2 C1 Rh1 134.9(2) . . ?
N2 C1 N1 106.7(2) . . ?
N1 C3 C10 131.4(3) . . ?
C2 C3 N1 106.1(2) . . ?
C2 C3 C10 122.0(2) . . ?
C3 C2 N2 107.1(2) . . ?
C3 C2 C21 122.8(2) . . ?
N2 C2 C21 130.1(3) . . ?
C1 N2 C2 109.8(2) . . ?
C1 N2 C301 122.1(2) . . ?
C2 N2 C301 127.5(2) . . ?
N2 C301 H30A 109.5 . . ?
N2 C301 H30B 109.5 . . ?
N2 C301 H30C 109.5 . . ?
H30A C301 H30B 109.5 . . ?
H30A C301 H30C 109.5 . . ?
H30B C301 H30C 109.5 . . ?
C16 C21 C2 116.0(3) . . ?
C16 C21 C20 119.6(3) . . ?
C20 C21 C2 124.4(2) . . ?
C21 C16 C15 121.0(2) . . ?
C17 C16 C21 117.3(3) . . ?
C17 C16 C15 121.6(3) . . ?
C10 C15 C16 120.8(2) . . ?
C14 C15 C16 122.1(3) . . ?
C14 C15 C10 116.9(3) . . ?
C15 C10 C3 116.3(3) . . ?
C11 C10 C3 123.7(2) . . ?
C11 C10 C15 119.8(2) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 C10 121.0(3) . . ?
C12 C11 H11 119.5 . . ?
C11 C12 H12 120.2 . . ?
C11 C12 C13 119.6(3) . . ?
C13 C12 H12 120.2 . . ?
C12 C13 H13 119.7 . . ?
C14 C13 C12 120.6(3) . . ?
C14 C13 H13 119.7 . . ?
C15 C14 H14 119.0 . . ?
C13 C14 C15 121.9(3) . . ?
C13 C14 H14 119.0 . . ?
C16 C17 H17 119.0 . . ?
C18 C17 C16 122.0(3) . . ?
C18 C17 H17 119.0 . . ?
C17 C18 H18 119.9 . . ?
C17 C18 C19 120.2(3) . . ?
C19 C18 H18 119.9 . . ?
C18 C19 H19 120.1 . . ?
C20 C19 C18 119.8(3) . . ?
C20 C19 H19 120.1 . . ?
C21 C20 H20 119.5 . . ?
C19 C20 C21 121.1(3) . . ?
C19 C20 H20 119.5 . . ?
N5 C4 N1 120.3(2) . . ?
N5 C4 C5 127.1(3) . . ?
C5 C4 N1 112.3(2) . . ?
C4 C5 Rh1 117.1(2) . . ?
C6 C5 Rh1 127.8(2) . . ?
C6 C5 C4 115.0(3) . . ?
C5 C6 C5 121.8(3) 2_656 . ?
C5 C6 H6 119.1 . . ?
C5 C6 H6 119.1 2_656 . ?
Cl3 C201 H201 108.1 . . ?
Cl1 C201 Cl3 110.0(2) . . ?
Cl1 C201 H201 108.1 . . ?
Cl1 C201 Cl2 110.6(3) . . ?
Cl2 C201 Cl3 111.6(2) . . ?
Cl2 C201 H201 108.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Rh1 C142 C141 C140 61.9(2) . . . . ?
Rh1 C142 C141 C152 -121.0(3) . . . . ?
Rh1 C142 C143 C144 -61.4(2) . . . . ?
Rh1 C142 C143 C154 122.1(3) . . . . ?
Rh1 C141 C140 C144 60.67(19) . . . . ?
Rh1 C141 C140 C151 -122.4(3) . . . . ?
Rh1 C140 C144 C150 -123.0(3) . . . . ?
Rh1 C140 C144 C143 62.3(2) . . . . ?
Rh1 C144 C143 C142 58.17(19) . . . . ?
Rh1 C144 C143 C154 -125.5(3) . . . . ?
Rh1 C1 N2 C2 179.3(2) . . . . ?
Rh1 C1 N2 C301 -8.7(4) . . . . ?
Rh1 C5 C6 C5 174.0(2) . . . 2_656 ?
N1 C1 N2 C2 -1.0(3) . . . . ?
N1 C1 N2 C301 171.0(2) . . . . ?
N1 C3 C2 N2 2.7(3) . . . . ?
N1 C3 C2 C21 -176.2(2) . . . . ?
N1 C3 C10 C15 177.4(3) . . . . ?
N1 C3 C10 C11 -8.4(4) . . . . ?
N1 C4 C5 Rh1 1.6(3) . . . . ?
N1 C4 C5 C6 177.87(18) . . . . ?
N5 C4 C5 Rh1 -172.13(16) . . . . ?
N5 C4 C5 C6 4.1(4) . . . . ?
C142 C141 C140 Rh1 -57.71(19) . . . . ?
C142 C141 C140 C144 3.0(3) . . . . ?
C142 C141 C140 C151 179.9(3) . . . . ?
C141 C142 C143 Rh1 68.07(19) . . . . ?
C141 C142 C143 C144 6.7(3) . . . . ?
C141 C142 C143 C154 -169.8(3) . . . . ?
C141 C140 C144 Rh1 -61.05(19) . . . . ?
C141 C140 C144 C150 175.9(3) . . . . ?
C141 C140 C144 C143 1.2(3) . . . . ?
C140 C144 C143 Rh1 -63.08(19) . . . . ?
C140 C144 C143 C142 -4.9(3) . . . . ?
C140 C144 C143 C154 171.4(3) . . . . ?
C150 C144 C143 Rh1 122.4(3) . . . . ?
C150 C144 C143 C142 -179.4(3) . . . . ?
C150 C144 C143 C154 -3.1(5) . . . . ?
C143 C142 C141 Rh1 -67.9(2) . . . . ?
C143 C142 C141 C140 -6.0(3) . . . . ?
C143 C142 C141 C152 171.0(3) . . . . ?
C151 C140 C144 Rh1 121.9(3) . . . . ?
C151 C140 C144 C150 -1.1(4) . . . . ?
C151 C140 C144 C143 -175.8(3) . . . . ?
C152 C141 C140 Rh1 125.4(3) . . . . ?
C152 C141 C140 C144 -174.0(3) . . . . ?
C152 C141 C140 C151 3.0(5) . . . . ?
C153 C142 C141 Rh1 123.1(3) . . . . ?
C153 C142 C141 C140 -175.0(3) . . . . ?
C153 C142 C141 C152 2.1(5) . . . . ?
C153 C142 C143 Rh1 -122.8(3) . . . . ?
C153 C142 C143 C144 175.8(3) . . . . ?
C153 C142 C143 C154 -0.7(5) . . . . ?
C1 N1 C3 C2 -3.4(3) . . . . ?
C1 N1 C3 C10 168.6(3) . . . . ?
C1 N1 C4 N5 161.8(2) . . . . ?
C1 N1 C4 C5 -12.4(3) . . . . ?
C3 N1 C1 Rh1 -177.47(17) . . . . ?
C3 N1 C1 N2 2.8(3) . . . . ?
C3 N1 C4 N5 3.3(4) . . . . ?
C3 N1 C4 C5 -171.0(3) . . . . ?
C3 C2 N2 C1 -1.1(3) . . . . ?
C3 C2 N2 C301 -172.6(2) . . . . ?
C3 C2 C21 C16 -1.4(4) . . . . ?
C3 C2 C21 C20 178.0(3) . . . . ?
C3 C10 C11 C12 -175.8(3) . . . . ?
C2 C3 C10 C15 -11.6(4) . . . . ?
C2 C3 C10 C11 162.6(3) . . . . ?
C2 C21 C16 C15 -6.2(4) . . . . ?
C2 C21 C16 C17 177.5(2) . . . . ?
C2 C21 C20 C19 -177.7(3) . . . . ?
N2 C2 C21 C16 179.9(3) . . . . ?
N2 C2 C21 C20 -0.6(4) . . . . ?
C21 C2 N2 C1 177.7(3) . . . . ?
C21 C2 N2 C301 6.2(4) . . . . ?
C21 C16 C15 C10 4.9(4) . . . . ?
C21 C16 C15 C14 -170.3(3) . . . . ?
C21 C16 C17 C18 1.1(4) . . . . ?
C16 C21 C20 C19 1.7(4) . . . . ?
C16 C15 C10 C3 3.9(4) . . . . ?
C16 C15 C10 C11 -170.6(2) . . . . ?
C16 C15 C14 C13 171.5(3) . . . . ?
C16 C17 C18 C19 0.1(5) . . . . ?
C15 C16 C17 C18 -175.2(3) . . . . ?
C15 C10 C11 C12 -1.8(4) . . . . ?
C10 C3 C2 N2 -170.3(2) . . . . ?
C10 C3 C2 C21 10.8(4) . . . . ?
C10 C15 C14 C13 -3.9(4) . . . . ?
C10 C11 C12 C13 -2.5(4) . . . . ?
C11 C12 C13 C14 3.6(4) . . . . ?
C12 C13 C14 C15 -0.3(5) . . . . ?
C14 C15 C10 C3 179.3(2) . . . . ?
C14 C15 C10 C11 4.8(4) . . . . ?
C17 C16 C15 C10 -178.9(3) . . . . ?
C17 C16 C15 C14 5.9(4) . . . . ?
C17 C18 C19 C20 -0.5(5) . . . . ?
C18 C19 C20 C21 -0.4(4) . . . . ?
C20 C21 C16 C15 174.3(2) . . . . ?
C20 C21 C16 C17 -2.0(4) . . . . ?
C4 N1 C1 Rh1 18.6(3) . . . . ?
C4 N1 C1 N2 -161.1(2) . . . . ?
C4 N1 C3 C2 155.4(3) . . . . ?
C4 N1 C3 C10 -32.5(5) . . . . ?
C4 N5 C4 N1 -175.5(3) 2_656 . . . ?
C4 N5 C4 C5 -2.21(19) 2_656 . . . ?
C4 C5 C6 C5 -1.78(15) . . . 2_656 ?

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

data_p1
_database_code_depnum_ccdc_archive 'CCDC 2158816'
loop_
_audit_author_name
_audit_author_address
'Pirudhan Karak'
;Indian Institute of Science Education and Research Bhopal
India
;
_audit_update_record             
;
2022-03-15 deposited with the CCDC.	2022-09-12 downloaded from the CCDC.
;
_audit_creation_date             2022-03-11
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C F3 O3 S), C53 H51 N5, C2 H4 Cl2'
_chemical_formula_sum            'C57 H55 Cl2 F6 N5 O6 S2'
_chemical_formula_weight         1155.08
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   16.1750(4)
_cell_length_b                   18.4493(5)
_cell_length_c                   18.0160(5)
_cell_angle_alpha                90
_cell_angle_beta                 102.4970(10)
_cell_angle_gamma                90
_cell_volume                     5248.9(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9944
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.54
_cell_measurement_theta_min      2.21
_shelx_estimated_absorpt_T_max   0.994
_shelx_estimated_absorpt_T_min   0.951
_exptl_absorpt_coefficient_mu    0.283
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6760
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/2 (Bruker,2014/2) was used for absorption correction.
wR2(int) was 0.0968 before and 0.0467 after correction.
The Ratio of minimum to maximum transmission is 0.9067.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_modifier   ?
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2400
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.02
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_av_unetI/netI     0.0531
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            51285
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.204
_diffrn_reflns_theta_min         1.289
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8562
_reflns_number_total             12731
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.936
_refine_diff_density_min         -0.851
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     746
_refine_ls_number_reflns         12731
_refine_ls_number_restraints     53
_refine_ls_R_factor_all          0.1006
_refine_ls_R_factor_gt           0.0666
_refine_ls_restrained_S_all      1.138
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0972P)²+3.1457P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1785
_refine_ls_wR_factor_ref         0.1994
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 Cl1-C31 \\sim Cl1A-C31A
 with sigma of 0.02
 Cl2-C3 \\sim Cl2A-C3A
 with sigma of 0.02
 C3-C31 \\sim C3A-C31A
 with sigma of 0.02
 Cl2-C31 \\sim Cl2A-C31A
 with sigma of 0.04
 Cl1-C3 \\sim Cl1A-C3A
 with sigma of 0.04
2. Uiso/Uaniso restraints and constraints
Uanis(Cl2A) \\sim Ueq, Uanis(C3A) \\sim Ueq, Uanis(C31A) \\sim Ueq, Uanis(Cl1A)
\\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(Cl2) \\sim Ueq,
Uanis(Cl1) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.001
3. Others
 Sof(Cl1A)=Sof(C31A)=Sof(H31C)=Sof(H31D)=Sof(C3A)=Sof(H3AA)=Sof(H3AB)=
 Sof(Cl2A)=1-FVAR(1)
 Sof(Cl1)=Sof(Cl2)=Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(C31)=Sof(H31A)=Sof(H31B)=
 FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B), C22(H22A,H22B), C33(H33A,H33B), C34(H34A,H34B), C36(H36A,
 H36B), C37(H37A,H37B), C39(H39A,H39B), C40(H40A,H40B), C3(H3A,H3B), C31(H31A,
 H31B), C31A(H31C,H31D), C3A(H3AA,H3AB)
4.b Aromatic/amide H refined with riding coordinates:
 C2AA(H2AA), C1AA(H1AA), C12(H12), C13(H13), C14(H14), C15(H15), C16(H16),
 C26(H26), C43(H43), C47(H47), C48(H48), C49(H49), C50(H50), C51(H51), C52(H52),
  C53(H53), C54(H54)
4.c Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C32(H32A,H32B,H32C), C35(H35A,H35B,H35C), C38(H38A,H38B,
 H38C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S3AA S 0.35771(6) 0.40521(5) 0.78614(6) 0.0501(2) Uani 1 1 d . . . . .
C2 C 0.1179(2) 0.4669(2) 0.15110(18) 0.0426(8) Uani 1 1 d . . . . .
S3 S 0.14855(5) 0.52200(5) 0.23664(4) 0.0371(2) Uani 1 1 d . . . . .
F1 F 0.43135(17) 0.53088(13) 0.79913(17) 0.0862(8) Uani 1 1 d . . . . .
F2 F 0.3987(2) 0.49239(17) 0.90152(15) 0.1063(11) Uani 1 1 d . . . . .
F3 F 0.30025(19) 0.53125(15) 0.81045(18) 0.0957(9) Uani 1 1 d . . . . .
F4 F 0.09928(16) 0.50776(14) 0.08947(11) 0.0737(7) Uani 1 1 d . . . . .
O5 O 0.22161(14) 0.56002(15) 0.22373(13) 0.0553(7) Uani 1 1 d . . . . .
O6 O 0.16657(14) 0.46947(15) 0.29621(12) 0.0511(6) Uani 1 1 d . . . . .
F7 F 0.17869(14) 0.42155(14) 0.14271(13) 0.0721(7) Uani 1 1 d . . . . .
F8 F 0.04978(13) 0.42720(12) 0.15227(13) 0.0639(6) Uani 1 1 d . . . . .
O9 O 0.07452(14) 0.56576(13) 0.23607(13) 0.0465(6) Uani 1 1 d . . . . .
O2AA O 0.29217(16) 0.37463(15) 0.81898(17) 0.0622(7) Uani 1 1 d . . . . .
O0AA O 0.43844(18) 0.37107(16) 0.8125(2) 0.0876(11) Uani 1 1 d . . . . .
O1AA O 0.3389(2) 0.41881(18) 0.70631(16) 0.0792(9) Uani 1 1 d . . . . .
N1 N 0.39799(13) 0.41495(11) 0.54874(11) 0.0193(4) Uani 1 1 d . . . . .
N2 N 0.25444(12) 0.41646(11) 0.48813(11) 0.0182(4) Uani 1 1 d . . . . .
N3 N 0.11040(12) 0.42136(11) 0.43020(11) 0.0186(4) Uani 1 1 d . . . . .
N4 N -0.00738(13) 0.44807(11) 0.34781(11) 0.0200(4) Uani 1 1 d . . . . .
C2AA C 0.61764(18) 0.69385(16) 0.66939(15) 0.0303(6) Uani 1 1 d . . . . .
H2AA H 0.643294 0.738489 0.682728 0.036 Uiso 1 1 calc R U . . .
C1AA C 0.53810(17) 0.69066(15) 0.62285(15) 0.0264(6) Uani 1 1 d . . . . .
H1AA H 0.510911 0.733584 0.604749 0.032 Uiso 1 1 calc R U . . .
C0AA C 0.49663(16) 0.62410(14) 0.60183(14) 0.0217(5) Uani 1 1 d . . . . .
C4 C 0.53774(16) 0.55995(14) 0.63335(14) 0.0217(5) Uani 1 1 d . . . . .
C5 C 0.49243(15) 0.49318(14) 0.61147(13) 0.0209(5) Uani 1 1 d . . . . .
C6 C 0.41946(15) 0.48933(13) 0.55578(13) 0.0191(5) Uani 1 1 d . . . . .
C7 C 0.32407(15) 0.37819(13) 0.51238(13) 0.0193(5) Uani 1 1 d . . . . .
C8 C 0.18590(15) 0.38175(13) 0.45186(13) 0.0188(5) Uani 1 1 d . . . . .
C9 C 0.08892(15) 0.49355(13) 0.44538(13) 0.0192(5) Uani 1 1 d . . . . .
C10 C 0.01617(15) 0.50930(13) 0.39257(13) 0.0200(5) Uani 1 1 d . . . . .
C11 C -0.02687(16) 0.57829(14) 0.38914(14) 0.0221(5) Uani 1 1 d . . . . .
C12 C -0.10606(16) 0.59430(15) 0.34131(15) 0.0266(6) Uani 1 1 d . . . . .
H12 H -0.133226 0.559181 0.307666 0.032 Uiso 1 1 calc R U . . .
C13 C -0.14385(18) 0.66087(16) 0.34352(16) 0.0310(6) Uani 1 1 d . . . . .
H13 H -0.195923 0.670542 0.311420 0.037 Uiso 1 1 calc R U . . .
C14 C -0.10400(18) 0.71358(15) 0.39383(16) 0.0305(6) Uani 1 1 d . . . . .
H14 H -0.129442 0.758572 0.395543 0.037 Uiso 1 1 calc R U . . .
C15 C 0.65983(18) 0.62970(15) 0.69660(16) 0.0303(6) Uani 1 1 d . . . . .
H15 H 0.714490 0.631496 0.726354 0.036 Uiso 1 1 calc R U . . .
C16 C 0.62004(17) 0.56392(15) 0.67911(15) 0.0268(6) Uani 1 1 d . . . . .
H16 H 0.647985 0.521482 0.697816 0.032 Uiso 1 1 calc R U . . .
C17 C 0.41741(16) 0.62039(13) 0.54438(13) 0.0207(5) Uani 1 1 d . . . . .
C18 C 0.38226(15) 0.55268(13) 0.51486(13) 0.0194(5) Uani 1 1 d . . . . .
C19 C 0.04772(15) 0.39404(14) 0.37296(13) 0.0202(5) Uani 1 1 d . . . . .
C20 C 0.04342(16) 0.31889(14) 0.35157(13) 0.0216(5) Uani 1 1 d . . . . .
C21 C -0.03800(16) 0.28621(15) 0.30564(14) 0.0245(5) Uani 1 1 d . . . . .
H21A H -0.083948 0.319541 0.307283 0.029 Uiso 1 1 calc R U . . .
H21B H -0.049361 0.241854 0.330579 0.029 Uiso 1 1 calc R U . . .
C22 C -0.03987(17) 0.26872(15) 0.22233(15) 0.0285(6) Uani 1 1 d . . . . .
H22A H -0.025496 0.311701 0.196782 0.034 Uiso 1 1 calc R U . . .
H22B H 0.001638 0.231503 0.219313 0.034 Uiso 1 1 calc R U . . .
C23 C -0.1275(2) 0.24253(18) 0.18350(18) 0.0418(8) Uani 1 1 d . . . . .
H23A H -0.127367 0.228575 0.132185 0.063 Uiso 1 1 calc R U . . .
H23B H -0.167737 0.280827 0.183133 0.063 Uiso 1 1 calc R U . . .
H23C H -0.142743 0.201615 0.210609 0.063 Uiso 1 1 calc R U . . .
C24 C 0.11148(16) 0.27599(14) 0.38104(14) 0.0225(5) Uani 1 1 d . . . . .
C25 C 0.18505(16) 0.30820(14) 0.43054(14) 0.0217(5) Uani 1 1 d . . . . .
C26 C 0.25851(16) 0.26951(14) 0.46100(14) 0.0244(5) Uani 1 1 d . . . . .
H26 H 0.260489 0.220281 0.450397 0.029 Uiso 1 1 calc R U . . .
C27 C 0.32884(16) 0.30204(13) 0.50668(14) 0.0220(5) Uani 1 1 d . . . . .
C28 C 0.40175(16) 0.26200(14) 0.54645(15) 0.0236(5) Uani 1 1 d . . . . .
C29 C 0.46564(16) 0.29863(14) 0.59449(14) 0.0227(5) Uani 1 1 d . . . . .
C30 C 0.46000(15) 0.37618(14) 0.59687(14) 0.0211(5) Uani 1 1 d . . . . .
N31 N 0.51476(13) 0.42419(11) 0.63807(11) 0.0214(4) Uani 1 1 d . . . . .
C32 C 0.57126(17) 0.40883(16) 0.71286(15) 0.0285(6) Uani 1 1 d . . . . .
H32A H 0.628318 0.402963 0.706562 0.043 Uiso 1 1 calc R U . . .
H32B H 0.553142 0.365148 0.733550 0.043 Uiso 1 1 calc R U . . .
H32C H 0.568917 0.448436 0.746909 0.043 Uiso 1 1 calc R U . . .
C33 C 0.54429(16) 0.26096(14) 0.63805(15) 0.0246(6) Uani 1 1 d . . . . .
H33A H 0.589776 0.296202 0.649480 0.030 Uiso 1 1 calc R U . . .
H33B H 0.560766 0.224328 0.605428 0.030 Uiso 1 1 calc R U . . .
C34 C 0.53545(17) 0.22484(16) 0.71233(16) 0.0312(6) Uani 1 1 d . . . . .
H34A H 0.506525 0.257411 0.740524 0.037 Uiso 1 1 calc R U . . .
H34B H 0.501760 0.181110 0.701143 0.037 Uiso 1 1 calc R U . . .
C35 C 0.62224(19) 0.20595(18) 0.76024(17) 0.0403(7) Uani 1 1 d . . . . .
H35A H 0.652105 0.176079 0.731129 0.060 Uiso 1 1 calc R U . . .
H35B H 0.615684 0.180169 0.804892 0.060 Uiso 1 1 calc R U . . .
H35C H 0.653722 0.249665 0.774930 0.060 Uiso 1 1 calc R U . . .
C36 C 0.40250(17) 0.18090(14) 0.53767(16) 0.0284(6) Uani 1 1 d . . . . .
H36A H 0.460254 0.163513 0.553313 0.034 Uiso 1 1 calc R U . . .
H36B H 0.382349 0.168616 0.484471 0.034 Uiso 1 1 calc R U . . .
C37 C 0.34676(19) 0.14227(15) 0.58512(18) 0.0344(7) Uani 1 1 d . . . . .
H37A H 0.363173 0.158001 0.637624 0.041 Uiso 1 1 calc R U . . .
H37B H 0.287980 0.155599 0.566086 0.041 Uiso 1 1 calc R U . . .
C38 C 0.3557(2) 0.06075(17) 0.5814(3) 0.0595(11) Uani 1 1 d . . . . .
H38A H 0.334040 0.044564 0.530202 0.089 Uiso 1 1 calc R U . . .
H38B H 0.324455 0.038221 0.614705 0.089 Uiso 1 1 calc R U . . .
H38C H 0.414437 0.047773 0.596759 0.089 Uiso 1 1 calc R U . . .
C39 C 0.11304(17) 0.19569(14) 0.36608(14) 0.0250(6) Uani 1 1 d . . . . .
H39A H 0.167284 0.183152 0.354870 0.030 Uiso 1 1 calc R U . . .
H39B H 0.069482 0.184378 0.321460 0.030 Uiso 1 1 calc R U . . .
C40 C 0.09892(19) 0.14877(15) 0.43274(16) 0.0308(6) Uani 1 1 d . . . . .
H40A H 0.138071 0.163462 0.479013 0.037 Uiso 1 1 calc R U . . .
H40B H 0.041772 0.155961 0.439944 0.037 Uiso 1 1 calc R U . . .
C41 C 0.1123(2) 0.06919(16) 0.41736(19) 0.0450(8) Uani 1 1 d . . . . .
H41A H 0.073554 0.054711 0.371563 0.068 Uiso 1 1 calc R U . . .
H41B H 0.102537 0.040624 0.459158 0.068 Uiso 1 1 calc R U . . .
H41C H 0.169393 0.061920 0.411632 0.068 Uiso 1 1 calc R U . . .
C42 C -0.06685(16) 0.44876(15) 0.27314(14) 0.0263(6) Uani 1 1 d . . . . .
H42A H -0.123503 0.441651 0.280019 0.039 Uiso 1 1 calc R U . . .
H42B H -0.052477 0.410531 0.242047 0.039 Uiso 1 1 calc R U . . .
H42C H -0.063266 0.494563 0.248734 0.039 Uiso 1 1 calc R U . . .
C43 C -0.02681(18) 0.69916(15) 0.44115(15) 0.0282(6) Uani 1 1 d . . . . .
H43 H -0.000539 0.735139 0.474126 0.034 Uiso 1 1 calc R U . . .
C44 C 0.01349(16) 0.63159(14) 0.44107(13) 0.0210(5) Uani 1 1 d . . . . .
C45 C 0.09131(15) 0.61503(14) 0.49639(14) 0.0212(5) Uani 1 1 d . . . . .
C46 C 0.12639(15) 0.54399(13) 0.50382(13) 0.0195(5) Uani 1 1 d . . . . .
C47 C 0.19149(16) 0.52795(14) 0.56782(14) 0.0225(5) Uani 1 1 d . . . . .
H47 H 0.210229 0.480419 0.576516 0.027 Uiso 1 1 calc R U . . .
C48 C 0.22747(16) 0.58157(15) 0.61734(14) 0.0262(6) Uani 1 1 d . . . . .
H48 H 0.270616 0.570246 0.658894 0.031 Uiso 1 1 calc R U . . .
C49 C 0.19936(17) 0.65297(15) 0.60536(15) 0.0278(6) Uani 1 1 d . . . . .
H49 H 0.226565 0.689758 0.636650 0.033 Uiso 1 1 calc R U . . .
C50 C 0.13192(17) 0.66886(14) 0.54771(15) 0.0264(6) Uani 1 1 d . . . . .
H50 H 0.112087 0.716286 0.541957 0.032 Uiso 1 1 calc R U . . .
C51 C 0.31699(15) 0.55250(14) 0.44925(14) 0.0218(5) Uani 1 1 d . . . . .
H51 H 0.298201 0.508728 0.426012 0.026 Uiso 1 1 calc R U . . .
C52 C 0.28034(16) 0.61658(14) 0.41881(15) 0.0245(5) Uani 1 1 d . . . . .
H52 H 0.237182 0.615826 0.375314 0.029 Uiso 1 1 calc R U . . .
C53 C 0.30815(17) 0.68221(15) 0.45335(15) 0.0270(6) Uani 1 1 d . . . . .
H53 H 0.280167 0.724924 0.435684 0.032 Uiso 1 1 calc R U . . .
C54 C 0.37637(17) 0.68413(14) 0.51312(15) 0.0257(6) Uani 1 1 d . . . . .
H54 H 0.396209 0.728705 0.533675 0.031 Uiso 1 1 calc R U . . .
C1 C 0.3739(3) 0.4936(2) 0.8276(2) 0.0615(11) Uani 1 1 d . . . . .
Cl1 Cl 0.11932(14) 0.86892(12) 0.46257(15) 0.0588(5) Uani 0.690(5) 1 d D U P A
1
Cl2 Cl 0.37307(10) 0.86779(7) 0.59453(10) 0.0472(5) Uani 0.690(5) 1 d D U P A 1
C3 C 0.2614(3) 0.8514(3) 0.5687(3) 0.0455(13) Uani 0.690(5) 1 d D U P A 1
H3A H 0.250470 0.799802 0.562908 0.055 Uiso 0.690(5) 1 calc R U P A 1
H3B H 0.234168 0.869591 0.607907 0.055 Uiso 0.690(5) 1 calc R U P A 1
C31 C 0.2265(4) 0.8907(3) 0.4932(3) 0.0589(15) Uani 0.690(5) 1 d D U P A 1
H31A H 0.257496 0.875706 0.455301 0.071 Uiso 0.690(5) 1 calc R U P A 1
H31B H 0.233062 0.942650 0.500190 0.071 Uiso 0.690(5) 1 calc R U P A 1
Cl1A Cl 0.1155(3) 0.8641(3) 0.4878(3) 0.0572(13) Uani 0.310(5) 1 d D U P A 2
C31A C 0.2265(8) 0.8601(10) 0.5397(10) 0.084(5) Uani 0.310(5) 1 d D U P A 2
H31C H 0.232840 0.890678 0.584335 0.101 Uiso 0.310(5) 1 calc R U P A 2
H31D H 0.238991 0.810764 0.557087 0.101 Uiso 0.310(5) 1 calc R U P A 2
C3A C 0.2942(9) 0.8841(11) 0.4933(10) 0.105(6) Uani 0.310(5) 1 d D U P A 2
H3AA H 0.283496 0.933262 0.474452 0.126 Uiso 0.310(5) 1 calc R U P A 2
H3AB H 0.293283 0.851969 0.450505 0.126 Uiso 0.310(5) 1 calc R U P A 2
Cl2A Cl 0.3947(3) 0.8785(3) 0.5606(4) 0.0898(17) Uani 0.310(5) 1 d D U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S3AA O2AA 1.437(2) . ?
S3AA O0AA 1.435(3) . ?
S3AA O1AA 1.426(3) . ?
S3AA C1 1.789(4) . ?
C2 S3 1.823(3) . ?
C2 F4 1.322(4) . ?
C2 F7 1.324(4) . ?
C2 F8 1.327(4) . ?
S3 O5 1.436(2) . ?
S3 O6 1.429(2) . ?
S3 O9 1.442(2) . ?
F1 C1 1.344(5) . ?
F2 C1 1.306(4) . ?
F3 C1 1.356(5) . ?
N1 C6 1.414(3) . ?
N1 C7 1.407(3) . ?
N1 C30 1.376(3) . ?
N2 C7 1.321(3) . ?
N2 C8 1.324(3) . ?
N3 C8 1.404(3) . ?
N3 C9 1.418(3) . ?
N3 C19 1.376(3) . ?
N4 C10 1.392(3) . ?
N4 C19 1.349(3) . ?
N4 C42 1.475(3) . ?
C2AA H2AA 0.9300 . ?
C2AA C1AA 1.377(4) . ?
C2AA C15 1.401(4) . ?
C1AA H1AA 0.9300 . ?
C1AA C0AA 1.411(4) . ?
C0AA C4 1.415(4) . ?
C0AA C17 1.464(4) . ?
C4 C5 1.444(4) . ?
C4 C16 1.408(4) . ?
C5 C6 1.376(3) . ?
C5 N31 1.380(3) . ?
C6 C18 1.442(3) . ?
C7 C27 1.412(3) . ?
C8 C25 1.410(3) . ?
C9 C10 1.375(3) . ?
C9 C46 1.437(3) . ?
C10 C11 1.446(3) . ?
C11 C12 1.412(4) . ?
C11 C44 1.416(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.376(4) . ?
C13 H13 0.9300 . ?
C13 C14 1.389(4) . ?
C14 H14 0.9300 . ?
C14 C43 1.377(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.378(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.427(3) . ?
C17 C54 1.407(4) . ?
C18 C51 1.404(3) . ?
C19 C20 1.437(4) . ?
C20 C21 1.520(3) . ?
C20 C24 1.367(4) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.529(4) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.517(4) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 C25 1.451(3) . ?
C24 C39 1.507(4) . ?
C25 C26 1.393(4) . ?
C26 H26 0.9300 . ?
C26 C27 1.388(4) . ?
C27 C28 1.444(4) . ?
C28 C29 1.374(4) . ?
C28 C36 1.505(4) . ?
C29 C30 1.435(4) . ?
C29 C33 1.512(3) . ?
C30 N31 1.355(3) . ?
N31 C32 1.483(3) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C34 1.529(4) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 C35 1.521(4) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 C37 1.544(4) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 C38 1.514(4) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 C40 1.537(4) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 C41 1.518(4) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43 0.9300 . ?
C43 C44 1.407(4) . ?
C44 C45 1.459(4) . ?
C45 C46 1.423(3) . ?
C45 C50 1.418(4) . ?
C46 C47 1.414(3) . ?
C47 H47 0.9300 . ?
C47 C48 1.374(4) . ?
C48 H48 0.9300 . ?
C48 C49 1.395(4) . ?
C49 H49 0.9300 . ?
C49 C50 1.365(4) . ?
C50 H50 0.9300 . ?
C51 H51 0.9300 . ?
C51 C52 1.382(4) . ?
C52 H52 0.9300 . ?
C52 C53 1.391(4) . ?
C53 H53 0.9300 . ?
C53 C54 1.365(4) . ?
C54 H54 0.9300 . ?
Cl1 C31 1.748(6) . ?
Cl2 C3 1.790(6) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C31 1.537(7) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
Cl1A C31A 1.837(13) . ?
C31A H31C 0.9700 . ?
C31A H31D 0.9700 . ?
C31A C3A 1.579(16) . ?
C3A H3AA 0.9700 . ?
C3A H3AB 0.9700 . ?
C3A Cl2A 1.808(14) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2AA S3AA C1 103.92(19) . . ?
O0AA S3AA O2AA 113.03(18) . . ?
O0AA S3AA C1 102.8(2) . . ?
O1AA S3AA O2AA 117.99(18) . . ?
O1AA S3AA O0AA 113.0(2) . . ?
O1AA S3AA C1 103.90(19) . . ?
F4 C2 S3 111.3(3) . . ?
F4 C2 F7 107.7(3) . . ?
F4 C2 F8 106.8(3) . . ?
F7 C2 S3 112.1(2) . . ?
F7 C2 F8 107.0(3) . . ?
F8 C2 S3 111.6(2) . . ?
O5 S3 C2 102.60(14) . . ?
O5 S3 O9 115.88(16) . . ?
O6 S3 C2 103.33(16) . . ?
O6 S3 O5 114.32(15) . . ?
O6 S3 O9 114.78(14) . . ?
O9 S3 C2 103.48(14) . . ?
C7 N1 C6 132.6(2) . . ?
C30 N1 C6 108.5(2) . . ?
C30 N1 C7 118.2(2) . . ?
C7 N2 C8 117.9(2) . . ?
C8 N3 C9 132.1(2) . . ?
C19 N3 C8 118.2(2) . . ?
C19 N3 C9 108.49(19) . . ?
C10 N4 C42 124.3(2) . . ?
C19 N4 C10 109.1(2) . . ?
C19 N4 C42 124.5(2) . . ?
C1AA C2AA H2AA 120.1 . . ?
C1AA C2AA C15 119.8(3) . . ?
C15 C2AA H2AA 120.1 . . ?
C2AA C1AA H1AA 119.1 . . ?
C2AA C1AA C0AA 121.9(3) . . ?
C0AA C1AA H1AA 119.1 . . ?
C1AA C0AA C4 117.7(2) . . ?
C1AA C0AA C17 121.5(2) . . ?
C4 C0AA C17 120.5(2) . . ?
C0AA C4 C5 115.9(2) . . ?
C16 C4 C0AA 119.6(2) . . ?
C16 C4 C5 124.3(2) . . ?
C6 C5 C4 123.2(2) . . ?
C6 C5 N31 108.9(2) . . ?
N31 C5 C4 127.8(2) . . ?
N1 C6 C18 132.3(2) . . ?
C5 C6 N1 105.7(2) . . ?
C5 C6 C18 121.9(2) . . ?
N1 C7 C27 117.3(2) . . ?
N2 C7 N1 118.3(2) . . ?
N2 C7 C27 124.3(2) . . ?
N2 C8 N3 118.1(2) . . ?
N2 C8 C25 123.9(2) . . ?
N3 C8 C25 118.0(2) . . ?
N3 C9 C46 131.9(2) . . ?
C10 C9 N3 105.9(2) . . ?
C10 C9 C46 122.2(2) . . ?
N4 C10 C11 128.4(2) . . ?
C9 C10 N4 108.4(2) . . ?
C9 C10 C11 123.2(2) . . ?
C12 C11 C10 125.1(2) . . ?
C12 C11 C44 119.1(2) . . ?
C44 C11 C10 115.7(2) . . ?
C11 C12 H12 119.4 . . ?
C13 C12 C11 121.3(3) . . ?
C13 C12 H12 119.4 . . ?
C12 C13 H13 120.1 . . ?
C12 C13 C14 119.8(3) . . ?
C14 C13 H13 120.1 . . ?
C13 C14 H14 120.0 . . ?
C43 C14 C13 120.0(3) . . ?
C43 C14 H14 120.0 . . ?
C2AA C15 H15 120.1 . . ?
C16 C15 C2AA 119.7(3) . . ?
C16 C15 H15 120.1 . . ?
C4 C16 H16 119.5 . . ?
C15 C16 C4 121.0(3) . . ?
C15 C16 H16 119.5 . . ?
C18 C17 C0AA 121.4(2) . . ?
C54 C17 C0AA 120.6(2) . . ?
C54 C17 C18 117.9(2) . . ?
C17 C18 C6 115.5(2) . . ?
C51 C18 C6 125.7(2) . . ?
C51 C18 C17 118.8(2) . . ?
N3 C19 C20 122.7(2) . . ?
N4 C19 N3 107.9(2) . . ?
N4 C19 C20 129.3(2) . . ?
C19 C20 C21 121.0(2) . . ?
C24 C20 C19 117.8(2) . . ?
C24 C20 C21 120.8(2) . . ?
C20 C21 H21A 108.1 . . ?
C20 C21 H21B 108.1 . . ?
C20 C21 C22 116.7(2) . . ?
H21A C21 H21B 107.3 . . ?
C22 C21 H21A 108.1 . . ?
C22 C21 H21B 108.1 . . ?
C21 C22 H22A 109.7 . . ?
C21 C22 H22B 109.7 . . ?
H22A C22 H22B 108.2 . . ?
C23 C22 C21 109.7(2) . . ?
C23 C22 H22A 109.7 . . ?
C23 C22 H22B 109.7 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C20 C24 C25 119.1(2) . . ?
C20 C24 C39 122.9(2) . . ?
C25 C24 C39 118.0(2) . . ?
C8 C25 C24 121.3(2) . . ?
C26 C25 C8 115.4(2) . . ?
C26 C25 C24 123.3(2) . . ?
C25 C26 H26 118.9 . . ?
C27 C26 C25 122.1(2) . . ?
C27 C26 H26 118.9 . . ?
C7 C27 C28 121.7(2) . . ?
C26 C27 C7 115.0(2) . . ?
C26 C27 C28 123.3(2) . . ?
C27 C28 C36 118.8(2) . . ?
C29 C28 C27 118.9(2) . . ?
C29 C28 C36 122.2(2) . . ?
C28 C29 C30 117.7(2) . . ?
C28 C29 C33 122.3(2) . . ?
C30 C29 C33 119.6(2) . . ?
N1 C30 C29 122.8(2) . . ?
N31 C30 N1 107.8(2) . . ?
N31 C30 C29 129.1(2) . . ?
C5 N31 C32 123.7(2) . . ?
C30 N31 C5 108.8(2) . . ?
C30 N31 C32 125.0(2) . . ?
N31 C32 H32A 109.5 . . ?
N31 C32 H32B 109.5 . . ?
N31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C29 C33 H33A 108.5 . . ?
C29 C33 H33B 108.5 . . ?
C29 C33 C34 115.3(2) . . ?
H33A C33 H33B 107.5 . . ?
C34 C33 H33A 108.5 . . ?
C34 C33 H33B 108.5 . . ?
C33 C34 H34A 109.6 . . ?
C33 C34 H34B 109.6 . . ?
H34A C34 H34B 108.1 . . ?
C35 C34 C33 110.3(2) . . ?
C35 C34 H34A 109.6 . . ?
C35 C34 H34B 109.6 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C28 C36 H36A 109.1 . . ?
C28 C36 H36B 109.1 . . ?
C28 C36 C37 112.4(2) . . ?
H36A C36 H36B 107.8 . . ?
C37 C36 H36A 109.1 . . ?
C37 C36 H36B 109.1 . . ?
C36 C37 H37A 109.4 . . ?
C36 C37 H37B 109.4 . . ?
H37A C37 H37B 108.0 . . ?
C38 C37 C36 111.1(3) . . ?
C38 C37 H37A 109.4 . . ?
C38 C37 H37B 109.4 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C24 C39 H39A 108.8 . . ?
C24 C39 H39B 108.8 . . ?
C24 C39 C40 113.8(2) . . ?
H39A C39 H39B 107.7 . . ?
C40 C39 H39A 108.8 . . ?
C40 C39 H39B 108.8 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 108.1 . . ?
C41 C40 C39 110.5(2) . . ?
C41 C40 H40A 109.5 . . ?
C41 C40 H40B 109.5 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N4 C42 H42A 109.5 . . ?
N4 C42 H42B 109.5 . . ?
N4 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C14 C43 H43 119.0 . . ?
C14 C43 C44 121.9(3) . . ?
C44 C43 H43 119.0 . . ?
C11 C44 C45 120.8(2) . . ?
C43 C44 C11 117.9(2) . . ?
C43 C44 C45 121.1(2) . . ?
C46 C45 C44 121.6(2) . . ?
C50 C45 C44 120.6(2) . . ?
C50 C45 C46 117.7(2) . . ?
C45 C46 C9 115.5(2) . . ?
C47 C46 C9 125.7(2) . . ?
C47 C46 C45 118.7(2) . . ?
C46 C47 H47 119.5 . . ?
C48 C47 C46 121.0(2) . . ?
C48 C47 H47 119.5 . . ?
C47 C48 H48 120.0 . . ?
C47 C48 C49 120.1(2) . . ?
C49 C48 H48 120.0 . . ?
C48 C49 H49 120.0 . . ?
C50 C49 C48 120.0(2) . . ?
C50 C49 H49 120.0 . . ?
C45 C50 H50 119.1 . . ?
C49 C50 C45 121.8(2) . . ?
C49 C50 H50 119.1 . . ?
C18 C51 H51 119.6 . . ?
C52 C51 C18 120.8(2) . . ?
C52 C51 H51 119.6 . . ?
C51 C52 H52 120.1 . . ?
C51 C52 C53 119.9(2) . . ?
C53 C52 H52 120.1 . . ?
C52 C53 H53 119.9 . . ?
C54 C53 C52 120.2(2) . . ?
C54 C53 H53 119.9 . . ?
C17 C54 H54 119.2 . . ?
C53 C54 C17 121.7(2) . . ?
C53 C54 H54 119.2 . . ?
F1 C1 S3AA 111.0(3) . . ?
F1 C1 F3 107.3(3) . . ?
F2 C1 S3AA 113.3(3) . . ?
F2 C1 F1 108.2(4) . . ?
F2 C1 F3 107.5(4) . . ?
F3 C1 S3AA 109.3(3) . . ?
Cl2 C3 H3A 110.1 . . ?
Cl2 C3 H3B 110.1 . . ?
H3A C3 H3B 108.4 . . ?
C31 C3 Cl2 107.9(4) . . ?
C31 C3 H3A 110.1 . . ?
C31 C3 H3B 110.1 . . ?
Cl1 C31 H31A 110.0 . . ?
Cl1 C31 H31B 110.0 . . ?
C3 C31 Cl1 108.7(4) . . ?
C3 C31 H31A 110.0 . . ?
C3 C31 H31B 110.0 . . ?
H31A C31 H31B 108.3 . . ?
Cl1A C31A H31C 108.4 . . ?
Cl1A C31A H31D 108.4 . . ?
H31C C31A H31D 107.4 . . ?
C3A C31A Cl1A 115.7(11) . . ?
C3A C31A H31C 108.4 . . ?
C3A C31A H31D 108.4 . . ?
C31A C3A H3AA 110.8 . . ?
C31A C3A H3AB 110.8 . . ?
C31A C3A Cl2A 104.8(10) . . ?
H3AA C3A H3AB 108.9 . . ?
Cl2A C3A H3AA 110.8 . . ?
Cl2A C3A H3AB 110.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
F4 C2 S3 O5 -60.5(3) . . . . ?
F4 C2 S3 O6 -179.6(2) . . . . ?
F4 C2 S3 O9 60.4(3) . . . . ?
F7 C2 S3 O5 60.2(3) . . . . ?
F7 C2 S3 O6 -58.9(3) . . . . ?
F7 C2 S3 O9 -178.9(2) . . . . ?
F8 C2 S3 O5 -179.7(2) . . . . ?
F8 C2 S3 O6 61.2(3) . . . . ?
F8 C2 S3 O9 -58.8(3) . . . . ?
O2AA S3AA C1 F1 -176.9(3) . . . . ?
O2AA S3AA C1 F2 61.1(4) . . . . ?
O2AA S3AA C1 F3 -58.8(3) . . . . ?
O0AA S3AA C1 F1 65.1(3) . . . . ?
O0AA S3AA C1 F2 -56.9(4) . . . . ?
O0AA S3AA C1 F3 -176.8(3) . . . . ?
O1AA S3AA C1 F1 -52.9(3) . . . . ?
O1AA S3AA C1 F2 -174.9(3) . . . . ?
O1AA S3AA C1 F3 65.2(3) . . . . ?
N1 C6 C18 C17 173.7(2) . . . . ?
N1 C6 C18 C51 -7.5(4) . . . . ?
N1 C7 C27 C26 -171.0(2) . . . . ?
N1 C7 C27 C28 9.5(3) . . . . ?
N1 C30 N31 C5 -5.6(3) . . . . ?
N1 C30 N31 C32 157.1(2) . . . . ?
N2 C7 C27 C26 11.2(3) . . . . ?
N2 C7 C27 C28 -168.2(2) . . . . ?
N2 C8 C25 C24 -170.5(2) . . . . ?
N2 C8 C25 C26 10.3(3) . . . . ?
N3 C8 C25 C24 6.4(3) . . . . ?
N3 C8 C25 C26 -172.8(2) . . . . ?
N3 C9 C10 N4 1.5(2) . . . . ?
N3 C9 C10 C11 179.6(2) . . . . ?
N3 C9 C46 C45 174.3(2) . . . . ?
N3 C9 C46 C47 -8.1(4) . . . . ?
N3 C19 C20 C21 162.0(2) . . . . ?
N3 C19 C20 C24 -10.6(3) . . . . ?
N4 C10 C11 C12 4.6(4) . . . . ?
N4 C10 C11 C44 -178.5(2) . . . . ?
N4 C19 C20 C21 -12.7(4) . . . . ?
N4 C19 C20 C24 174.6(2) . . . . ?
C2AA C1AA C0AA C4 3.1(4) . . . . ?
C2AA C1AA C0AA C17 -171.6(2) . . . . ?
C2AA C15 C16 C4 0.8(4) . . . . ?
C1AA C2AA C15 C16 -2.6(4) . . . . ?
C1AA C0AA C4 C5 178.9(2) . . . . ?
C1AA C0AA C4 C16 -4.9(3) . . . . ?
C1AA C0AA C17 C18 170.4(2) . . . . ?
C1AA C0AA C17 C54 -5.6(4) . . . . ?
C0AA C4 C5 C6 8.7(3) . . . . ?
C0AA C4 C5 N31 -174.7(2) . . . . ?
C0AA C4 C16 C15 3.0(4) . . . . ?
C0AA C17 C18 C6 12.2(3) . . . . ?
C0AA C17 C18 C51 -166.6(2) . . . . ?
C0AA C17 C54 C53 172.2(2) . . . . ?
C4 C0AA C17 C18 -4.2(3) . . . . ?
C4 C0AA C17 C54 179.9(2) . . . . ?
C4 C5 C6 N1 176.8(2) . . . . ?
C4 C5 C6 C18 -0.2(4) . . . . ?
C4 C5 N31 C30 -173.3(2) . . . . ?
C4 C5 N31 C32 23.7(4) . . . . ?
C5 C4 C16 C15 178.9(2) . . . . ?
C5 C6 C18 C17 -10.2(3) . . . . ?
C5 C6 C18 C51 168.6(2) . . . . ?
C6 N1 C7 N2 -11.7(4) . . . . ?
C6 N1 C7 C27 170.4(2) . . . . ?
C6 N1 C30 C29 -169.0(2) . . . . ?
C6 N1 C30 N31 5.3(3) . . . . ?
C6 C5 N31 C30 3.7(3) . . . . ?
C6 C5 N31 C32 -159.3(2) . . . . ?
C6 C18 C51 C52 173.6(2) . . . . ?
C7 N1 C6 C5 166.7(2) . . . . ?
C7 N1 C6 C18 -16.7(4) . . . . ?
C7 N1 C30 C29 19.6(3) . . . . ?
C7 N1 C30 N31 -166.12(19) . . . . ?
C7 N2 C8 N3 176.1(2) . . . . ?
C7 N2 C8 C25 -7.0(3) . . . . ?
C7 C27 C28 C29 3.9(4) . . . . ?
C7 C27 C28 C36 -179.9(2) . . . . ?
C8 N2 C7 N1 177.9(2) . . . . ?
C8 N2 C7 C27 -4.4(3) . . . . ?
C8 N3 C9 C10 162.7(2) . . . . ?
C8 N3 C9 C46 -20.7(4) . . . . ?
C8 N3 C19 N4 -163.68(19) . . . . ?
C8 N3 C19 C20 20.6(3) . . . . ?
C8 C25 C26 C27 -2.5(4) . . . . ?
C9 N3 C8 N2 -6.6(4) . . . . ?
C9 N3 C8 C25 176.4(2) . . . . ?
C9 N3 C19 N4 5.3(2) . . . . ?
C9 N3 C19 C20 -170.5(2) . . . . ?
C9 C10 C11 C12 -173.1(2) . . . . ?
C9 C10 C11 C44 3.9(3) . . . . ?
C9 C46 C47 C48 174.9(2) . . . . ?
C10 N4 C19 N3 -4.3(3) . . . . ?
C10 N4 C19 C20 171.0(2) . . . . ?
C10 C9 C46 C45 -9.5(3) . . . . ?
C10 C9 C46 C47 168.1(2) . . . . ?
C10 C11 C12 C13 177.8(2) . . . . ?
C10 C11 C44 C43 -178.6(2) . . . . ?
C10 C11 C44 C45 -2.9(3) . . . . ?
C11 C12 C13 C14 -0.3(4) . . . . ?
C11 C44 C45 C46 -4.3(3) . . . . ?
C11 C44 C45 C50 179.3(2) . . . . ?
C12 C11 C44 C43 -1.5(3) . . . . ?
C12 C11 C44 C45 174.2(2) . . . . ?
C12 C13 C14 C43 0.2(4) . . . . ?
C13 C14 C43 C44 -0.7(4) . . . . ?
C14 C43 C44 C11 1.4(4) . . . . ?
C14 C43 C44 C45 -174.3(2) . . . . ?
C15 C2AA C1AA C0AA 0.6(4) . . . . ?
C16 C4 C5 C6 -167.4(2) . . . . ?
C16 C4 C5 N31 9.3(4) . . . . ?
C17 C0AA C4 C5 -6.3(3) . . . . ?
C17 C0AA C4 C16 169.9(2) . . . . ?
C17 C18 C51 C52 -7.6(3) . . . . ?
C18 C17 C54 C53 -3.9(4) . . . . ?
C18 C51 C52 C53 0.0(4) . . . . ?
C19 N3 C8 N2 159.3(2) . . . . ?
C19 N3 C8 C25 -17.8(3) . . . . ?
C19 N3 C9 C10 -4.2(2) . . . . ?
C19 N3 C9 C46 172.5(2) . . . . ?
C19 N4 C10 C9 1.7(3) . . . . ?
C19 N4 C10 C11 -176.2(2) . . . . ?
C19 C20 C21 C22 107.1(3) . . . . ?
C19 C20 C24 C25 -1.5(3) . . . . ?
C19 C20 C24 C39 176.9(2) . . . . ?
C20 C21 C22 C23 -175.4(2) . . . . ?
C20 C24 C25 C8 3.3(3) . . . . ?
C20 C24 C25 C26 -177.6(2) . . . . ?
C20 C24 C39 C40 -102.6(3) . . . . ?
C21 C20 C24 C25 -174.2(2) . . . . ?
C21 C20 C24 C39 4.2(4) . . . . ?
C24 C20 C21 C22 -80.4(3) . . . . ?
C24 C25 C26 C27 178.3(2) . . . . ?
C24 C39 C40 C41 -172.9(2) . . . . ?
C25 C24 C39 C40 75.8(3) . . . . ?
C25 C26 C27 C7 -7.2(4) . . . . ?
C25 C26 C27 C28 172.3(2) . . . . ?
C26 C27 C28 C29 -175.5(2) . . . . ?
C26 C27 C28 C36 0.6(4) . . . . ?
C27 C28 C29 C30 -5.9(3) . . . . ?
C27 C28 C29 C33 -179.7(2) . . . . ?
C27 C28 C36 C37 -76.8(3) . . . . ?
C28 C29 C30 N1 -5.9(4) . . . . ?
C28 C29 C30 N31 -178.9(2) . . . . ?
C28 C29 C33 C34 -83.1(3) . . . . ?
C28 C36 C37 C38 -174.3(3) . . . . ?
C29 C28 C36 C37 99.2(3) . . . . ?
C29 C30 N31 C5 168.3(2) . . . . ?
C29 C30 N31 C32 -29.0(4) . . . . ?
C29 C33 C34 C35 -165.7(3) . . . . ?
C30 N1 C6 C5 -3.0(2) . . . . ?
C30 N1 C6 C18 173.6(2) . . . . ?
C30 N1 C7 N2 157.2(2) . . . . ?
C30 N1 C7 C27 -20.7(3) . . . . ?
C30 C29 C33 C34 103.1(3) . . . . ?
N31 C5 C6 N1 -0.4(3) . . . . ?
N31 C5 C6 C18 -177.5(2) . . . . ?
C33 C29 C30 N1 168.2(2) . . . . ?
C33 C29 C30 N31 -4.8(4) . . . . ?
C36 C28 C29 C30 178.1(2) . . . . ?
C36 C28 C29 C33 4.3(4) . . . . ?
C39 C24 C25 C8 -175.1(2) . . . . ?
C39 C24 C25 C26 3.9(4) . . . . ?
C42 N4 C10 C9 -162.4(2) . . . . ?
C42 N4 C10 C11 19.7(4) . . . . ?
C42 N4 C19 N3 159.7(2) . . . . ?
C42 N4 C19 C20 -24.9(4) . . . . ?
C43 C44 C45 C46 171.2(2) . . . . ?
C43 C44 C45 C50 -5.1(3) . . . . ?
C44 C11 C12 C13 1.0(4) . . . . ?
C44 C45 C46 C9 10.3(3) . . . . ?
C44 C45 C46 C47 -167.5(2) . . . . ?
C44 C45 C50 C49 172.7(2) . . . . ?
C45 C46 C47 C48 -7.6(3) . . . . ?
C46 C9 C10 N4 -175.5(2) . . . . ?
C46 C9 C10 C11 2.6(4) . . . . ?
C46 C45 C50 C49 -3.8(4) . . . . ?
C46 C47 C48 C49 0.6(4) . . . . ?
C47 C48 C49 C50 4.8(4) . . . . ?
C48 C49 C50 C45 -3.2(4) . . . . ?
C50 C45 C46 C9 -173.3(2) . . . . ?
C50 C45 C46 C47 9.0(3) . . . . ?
C51 C52 C53 C54 5.8(4) . . . . ?
C52 C53 C54 C17 -3.7(4) . . . . ?
C54 C17 C18 C6 -171.7(2) . . . . ?
C54 C17 C18 C51 9.5(3) . . . . ?
Cl2 C3 C31 Cl1 174.9(3) . . . . ?
Cl1A C31A C3A Cl2A 177.2(10) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
