# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2050444'
loop_
_audit_author_name
_audit_author_address
'Muniappan Sankar'
;Indian Institute of Technology Roorkee
India
;
_audit_update_record             
;
2020-12-15 deposited with the CCDC.	2021-03-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C58 H48 N6 O2 S'
_chemical_formula_sum            'C58 H48 N6 O2 S'
_chemical_formula_weight         893.08

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'
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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.0272(16)
_cell_length_b                   17.522(4)
_cell_length_c                   22.872(5)
_cell_angle_alpha                69.48(3)
_cell_angle_beta                 83.85(3)
_cell_angle_gamma                81.25(3)
_cell_volume                     2972.8(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    4398
_cell_measurement_theta_min      2.352
_cell_measurement_theta_max      19.163

_exptl_crystal_description       prism
_exptl_crystal_colour            'dark blue-purple'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.998
_exptl_crystal_F_000             940
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    0.095
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.675
_exptl_absorpt_correction_T_max  0.734
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            63723
_diffrn_reflns_av_unetI/netI     0.0602
_diffrn_reflns_av_R_equivalents  0.0882
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.890
_diffrn_reflns_theta_max         25.252
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measured_fraction_theta_full 0.966
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_Laue_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_point_group_measured_fraction_full 0.966
_reflns_number_total             10408
_reflns_number_gt                7694
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 Structure factors included contributions from the .fab file.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT, SADABS and XPREP'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015b)'
_computing_molecular_graphics    'Bruker SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'Bruker SHELXTL (Sheldrick, 2008)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10408
_refine_ls_number_parameters     736
_refine_ls_number_restraints     748
_refine_ls_R_factor_all          0.1632
_refine_ls_R_factor_gt           0.1395
_refine_ls_wR_factor_ref         0.3857
_refine_ls_wR_factor_gt          0.3656
_refine_ls_goodness_of_fit_ref   1.533
_refine_ls_restrained_S_all      1.505
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S -0.20032(13) 0.60503(8) 0.50650(4) 0.0441(3) Uani 1 1 d . . . . .
O1A O 0.7828(14) 0.6304(8) 0.0181(5) 0.080(3) Uani 0.490(9) 1 d D U P A 1
O2A O 0.9364(11) 0.5744(7) -0.0419(4) 0.087(2) Uani 0.490(9) 1 d D U P A 1
O1B O 0.7929(15) 0.5918(8) 0.0258(4) 0.084(2) Uani 0.510(9) 1 d D U P A 2
O2B O 0.9316(11) 0.6408(8) -0.0617(4) 0.098(3) Uani 0.510(9) 1 d D U P A 2
N1 N 0.3520(4) 0.54450(19) 0.26370(13) 0.0353(8) Uani 1 1 d . . . . .
H1 H 0.424412 0.578256 0.245798 0.042 Uiso 1 1 calc R U . . .
N2 N 0.3458(4) 0.7222(2) 0.22113(14) 0.0383(8) Uani 1 1 d . . . . .
N3 N 0.6683(4) 0.7114(2) 0.15187(14) 0.0383(8) Uani 1 1 d . . . . .
H3 H 0.602137 0.676821 0.174763 0.046 Uiso 1 1 calc R U . . .
N4 N 0.6814(4) 0.5333(2) 0.19729(15) 0.0379(8) Uani 1 1 d . . . . .
N5 N -0.4866(5) 0.7006(2) 0.42816(16) 0.0492(10) Uani 1 1 d . . . . .
N6 N 0.9187(5) 0.6063(3) -0.00121(18) 0.0596(11) Uani 1 1 d . . . . .
C1 C 0.3729(6) 0.4622(2) 0.27169(17) 0.0392(10) Uani 1 1 d . . . . .
C2 C 0.2223(6) 0.4294(3) 0.3025(2) 0.0492(11) Uani 1 1 d . . . . .
H2A H 0.200896 0.375345 0.313147 0.059 Uiso 1 1 calc R U . . .
C3 C 0.1150(6) 0.4922(3) 0.3136(2) 0.0491(11) Uani 1 1 d . . . . .
H3A H 0.007909 0.488657 0.333628 0.059 Uiso 1 1 calc R U . . .
C4 C 0.1973(5) 0.5632(2) 0.28896(16) 0.0350(9) Uani 1 1 d . . . . .
C5 C 0.1273(5) 0.6417(2) 0.28974(16) 0.0359(9) Uani 1 1 d . . . . .
C6 C 0.1995(5) 0.7140(2) 0.25902(17) 0.0378(9) Uani 1 1 d . . . . .
C7 C 0.1290(6) 0.7942(3) 0.2608(2) 0.0496(11) Uani 1 1 d . . . . .
H7A H 0.031707 0.805988 0.283600 0.060 Uiso 1 1 calc R U . . .
C8 C 0.2312(6) 0.8494(3) 0.2227(2) 0.0519(12) Uani 1 1 d . . . . .
H8A H 0.215828 0.905838 0.214535 0.062 Uiso 1 1 calc R U . . .
C9 C 0.3668(6) 0.8042(2) 0.19773(18) 0.0409(10) Uani 1 1 d . . . . .
C10 C 0.4979(6) 0.8393(3) 0.15724(18) 0.0431(10) Uani 1 1 d . . . . .
C11 C 0.6397(6) 0.7949(2) 0.13707(17) 0.0405(10) Uani 1 1 d . . . . .
C12 C 0.7810(6) 0.8297(3) 0.0978(2) 0.0507(12) Uani 1 1 d . . . . .
H12A H 0.793668 0.885221 0.080890 0.061 Uiso 1 1 calc R U . . .
C13 C 0.8918(6) 0.7675(3) 0.0898(2) 0.0512(12) Uani 1 1 d . . . . .
H13A H 0.994659 0.772032 0.066593 0.061 Uiso 1 1 calc R U . . .
C14 C 0.8201(5) 0.6927(3) 0.12401(17) 0.0384(9) Uani 1 1 d . . . . .
C15 C 0.8971(5) 0.6138(2) 0.12774(17) 0.0359(9) Uani 1 1 d . . . . .
C16 C 0.8314(5) 0.5405(2) 0.16266(18) 0.0378(9) Uani 1 1 d . . . . .
C17 C 0.9103(6) 0.4600(3) 0.1648(2) 0.0506(11) Uani 1 1 d . . . . .
H17A H 1.014060 0.447851 0.145577 0.061 Uiso 1 1 calc R U . . .
C18 C 0.8051(7) 0.4051(3) 0.2001(2) 0.0552(13) Uani 1 1 d . . . . .
H18A H 0.823204 0.348417 0.209941 0.066 Uiso 1 1 calc R U . . .
C19 C 0.6580(6) 0.4525(2) 0.21965(18) 0.0409(10) Uani 1 1 d . . . . .
C20 C 0.5176(6) 0.4175(3) 0.25326(18) 0.0417(10) Uani 1 1 d . . . . .
C21 C -0.0408(3) 0.64881(16) 0.32631(9) 0.0360(9) Uani 1 1 d G . . . .
C22 C -0.1834(3) 0.69182(17) 0.29473(7) 0.0454(11) Uani 1 1 d G . . . .
H22A H -0.179369 0.710115 0.251265 0.055 Uiso 1 1 calc R U . . .
C23 C -0.3319(3) 0.70750(18) 0.32811(10) 0.0479(11) Uani 1 1 d G . . . .
H23A H -0.427262 0.736280 0.306978 0.057 Uiso 1 1 calc R U . . .
C24 C -0.3379(3) 0.68016(18) 0.39307(10) 0.0402(10) Uani 1 1 d G . . . .
C25 C -0.1953(3) 0.63714(17) 0.42465(7) 0.0351(9) Uani 1 1 d G . . . .
C26 C -0.0468(3) 0.62146(16) 0.39127(9) 0.0369(9) Uani 1 1 d G . . . .
H26A H 0.048570 0.592682 0.412396 0.044 Uiso 1 1 calc R U . . .
C27 C -0.5374(3) 0.63700(15) 0.48375(9) 0.0369(9) Uani 1 1 d G . . . .
C28 C -0.7062(3) 0.62600(18) 0.49988(12) 0.0503(11) Uani 1 1 d G . . . .
H28A H -0.789238 0.659272 0.473728 0.060 Uiso 1 1 calc R U . . .
C29 C -0.7508(3) 0.5653(2) 0.55508(13) 0.0545(12) Uani 1 1 d G . . . .
H29A H -0.863785 0.557936 0.565870 0.065 Uiso 1 1 calc R U . . .
C30 C -0.6267(4) 0.51557(17) 0.59417(11) 0.0510(12) Uani 1 1 d G . . . .
H30A H -0.656561 0.474946 0.631102 0.061 Uiso 1 1 calc R U . . .
C31 C -0.4579(3) 0.52656(16) 0.57804(10) 0.0442(10) Uani 1 1 d G . . . .
H31A H -0.374790 0.493292 0.604192 0.053 Uiso 1 1 calc R U . . .
C32 C -0.4132(2) 0.58727(16) 0.52284(10) 0.0353(9) Uani 1 1 d G . . . .
C33 C -0.613(2) 0.7661(4) 0.3972(5) 0.0763(17) Uani 0.696(9) 1 d D U P B 1
H33A H -0.650202 0.754296 0.362666 0.092 Uiso 0.696(9) 1 calc R U P B 1
H33B H -0.709314 0.767357 0.426360 0.092 Uiso 0.696(9) 1 calc R U P B 1
C34 C -0.5562(11) 0.8444(5) 0.3740(4) 0.087(2) Uani 0.696(9) 1 d D U P B 1
H34A H -0.516927 0.856291 0.407751 0.131 Uiso 0.696(9) 1 calc R U P B 1
H34B H -0.647646 0.885183 0.355712 0.131 Uiso 0.696(9) 1 calc R U P B 1
H34C H -0.465584 0.844947 0.342940 0.131 Uiso 0.696(9) 1 calc R U P B 1
C33A C -0.607(5) 0.7727(7) 0.3964(7) 0.078(2) Uani 0.304(9) 1 d D U P B 2
H33C H -0.554320 0.803112 0.356577 0.094 Uiso 0.304(9) 1 calc R U P B 2
H33D H -0.704828 0.752812 0.387564 0.094 Uiso 0.304(9) 1 calc R U P B 2
C34A C -0.665(3) 0.8280(7) 0.4289(6) 0.082(2) Uani 0.304(9) 1 d D U P B 2
H34D H -0.747459 0.804549 0.461547 0.123 Uiso 0.304(9) 1 calc R U P B 2
H34E H -0.716182 0.878704 0.400397 0.123 Uiso 0.304(9) 1 calc R U P B 2
H34F H -0.571989 0.838225 0.446862 0.123 Uiso 0.304(9) 1 calc R U P B 2
C35 C 0.4948(7) 0.9322(2) 0.1322(2) 0.0537(9) Uani 0.556(9) 1 d DG U P C 1
C36 C 0.5977(8) 0.9708(3) 0.1552(3) 0.0549(9) Uani 0.556(9) 1 d DG U P C 1
C37 C 0.5999(9) 1.0552(3) 0.1289(3) 0.0581(9) Uani 0.556(9) 1 d DG U P C 1
H37A H 0.668786 1.081119 0.144326 0.070 Uiso 0.556(9) 1 calc R U P C 1
C38 C 0.4993(10) 1.1010(2) 0.0796(3) 0.0607(10) Uani 0.556(9) 1 d DG U P C 1
C39 C 0.3964(9) 1.0623(3) 0.0566(3) 0.0605(9) Uani 0.556(9) 1 d DG U P C 1
H39A H 0.329124 1.092911 0.023570 0.073 Uiso 0.556(9) 1 calc R U P C 1
C40 C 0.3942(8) 0.9779(3) 0.0829(3) 0.0578(9) Uani 0.556(9) 1 d DG U P C 1
C41 C 0.7220(11) 0.9227(5) 0.2037(4) 0.0558(16) Uani 0.556(9) 1 d D U P C 1
H41A H 0.803414 0.957053 0.204539 0.084 Uiso 0.556(9) 1 calc R U P C 1
H41B H 0.778689 0.876257 0.193400 0.084 Uiso 0.556(9) 1 calc R U P C 1
H41C H 0.663309 0.903922 0.243971 0.084 Uiso 0.556(9) 1 calc R U P C 1
C42 C 0.5042(16) 1.1930(4) 0.0500(5) 0.0700(18) Uani 0.556(9) 1 d D U P C 1
H42A H 0.619398 1.204023 0.040407 0.105 Uiso 0.556(9) 1 calc R U P C 1
H42B H 0.451754 1.219671 0.078721 0.105 Uiso 0.556(9) 1 calc R U P C 1
H42C H 0.444555 1.213491 0.012321 0.105 Uiso 0.556(9) 1 calc R U P C 1
C43 C 0.2908(11) 0.9365(4) 0.0522(4) 0.0612(15) Uani 0.556(9) 1 d D U P C 1
H43A H 0.328737 0.948442 0.009025 0.092 Uiso 0.556(9) 1 calc R U P C 1
H43B H 0.173419 0.957109 0.055019 0.092 Uiso 0.556(9) 1 calc R U P C 1
H43C H 0.305691 0.878189 0.073395 0.092 Uiso 0.556(9) 1 calc R U P C 1
C35A C 0.4799(8) 0.9304(3) 0.1316(3) 0.0539(9) Uani 0.444(9) 1 d DG U P C 2
C36A C 0.5701(10) 0.9741(3) 0.1549(3) 0.0551(9) Uani 0.444(9) 1 d DG U P C 2
C37A C 0.5466(11) 1.0594(3) 0.1323(4) 0.0578(10) Uani 0.444(9) 1 d DG U P C 2
H37B H 0.607006 1.088674 0.147900 0.069 Uiso 0.444(9) 1 calc R U P C 2
C38A C 0.4329(12) 1.1011(3) 0.0865(4) 0.0606(10) Uani 0.444(9) 1 d DG U P C 2
C39A C 0.3427(11) 1.0573(3) 0.0632(4) 0.0603(10) Uani 0.444(9) 1 d DG U P C 2
H39B H 0.266614 1.085193 0.032484 0.072 Uiso 0.444(9) 1 calc R U P C 2
C40A C 0.3662(9) 0.9720(3) 0.0858(3) 0.0576(9) Uani 0.444(9) 1 d DG U P C 2
C41A C 0.6700(13) 0.9319(6) 0.2121(4) 0.0567(18) Uani 0.444(9) 1 d D U P C 2
H41D H 0.755363 0.964757 0.212251 0.085 Uiso 0.444(9) 1 calc R U P C 2
H41E H 0.722494 0.879152 0.211562 0.085 Uiso 0.444(9) 1 calc R U P C 2
H41F H 0.595905 0.925070 0.248930 0.085 Uiso 0.444(9) 1 calc R U P C 2
C42A C 0.4163(19) 1.1942(4) 0.0587(6) 0.0679(18) Uani 0.444(9) 1 d D U P C 2
H42D H 0.526186 1.211515 0.045627 0.102 Uiso 0.444(9) 1 calc R U P C 2
H42E H 0.364613 1.217178 0.089665 0.102 Uiso 0.444(9) 1 calc R U P C 2
H42F H 0.347514 1.212658 0.023353 0.102 Uiso 0.444(9) 1 calc R U P C 2
C43A C 0.2421(12) 0.9265(5) 0.0672(5) 0.0620(16) Uani 0.444(9) 1 d D U P C 2
H43D H 0.200717 0.959655 0.027094 0.093 Uiso 0.444(9) 1 calc R U P C 2
H43E H 0.149143 0.916417 0.097862 0.093 Uiso 0.444(9) 1 calc R U P C 2
H43F H 0.299217 0.875229 0.065029 0.093 Uiso 0.444(9) 1 calc R U P C 2
C44 C 1.0631(3) 0.60819(19) 0.08916(11) 0.0391(9) Uani 1 1 d G . . . .
C45 C 1.2116(4) 0.6081(2) 0.11535(11) 0.0594(14) Uani 1 1 d G . . . .
H45A H 1.207811 0.611466 0.155175 0.071 Uiso 1 1 calc R U . . .
C46 C 1.3657(3) 0.6031(2) 0.08201(15) 0.0638(14) Uani 1 1 d G . . . .
H46A H 1.465088 0.603062 0.099531 0.077 Uiso 1 1 calc R U . . .
C47 C 1.3714(3) 0.5981(2) 0.02249(14) 0.0600(13) Uani 1 1 d G . . . .
H47A H 1.474490 0.594755 0.000181 0.072 Uiso 1 1 calc R U . . .
C48 C 1.2228(4) 0.5982(2) -0.00370(11) 0.0602(14) Uani 1 1 d G . . . .
H48A H 1.226615 0.594851 -0.043526 0.072 Uiso 1 1 calc R U . . .
C49 C 1.0687(3) 0.6032(2) 0.02964(12) 0.0442(10) Uani 1 1 d G . . . .
C50 C 0.5211(9) 0.3258(2) 0.2676(2) 0.0494(8) Uani 0.550(9) 1 d DG U P D 1
C51 C 0.4615(10) 0.2962(3) 0.2258(2) 0.0509(8) Uani 0.550(9) 1 d DG U P D 1
C52 C 0.4603(11) 0.2122(3) 0.2406(3) 0.0527(9) Uani 0.550(9) 1 d DG U P D 1
H52A H 0.420373 0.192426 0.212638 0.063 Uiso 0.550(9) 1 calc R U P D 1
C53 C 0.5186(10) 0.1579(2) 0.2972(3) 0.0556(9) Uani 0.550(9) 1 d DG U P D 1
C54 C 0.5782(10) 0.1875(2) 0.3390(2) 0.0551(9) Uani 0.550(9) 1 d DG U P D 1
H54A H 0.617253 0.151127 0.376853 0.066 Uiso 0.550(9) 1 calc R U P D 1
C55 C 0.5795(10) 0.2714(3) 0.3242(2) 0.0530(9) Uani 0.550(9) 1 d DG U P D 1
C56 C 0.3946(13) 0.3549(5) 0.1634(3) 0.0547(16) Uani 0.550(9) 1 d D U P D 1
H56A H 0.324629 0.401014 0.170033 0.082 Uiso 0.550(9) 1 calc R U P D 1
H56B H 0.329535 0.326669 0.146543 0.082 Uiso 0.550(9) 1 calc R U P D 1
H56C H 0.487878 0.373768 0.134540 0.082 Uiso 0.550(9) 1 calc R U P D 1
C57 C 0.5158(16) 0.0639(4) 0.3087(5) 0.0645(16) Uani 0.550(9) 1 d D U P D 1
H57A H 0.533789 0.054507 0.269456 0.097 Uiso 0.550(9) 1 calc R U P D 1
H57B H 0.408350 0.048005 0.327974 0.097 Uiso 0.550(9) 1 calc R U P D 1
H57C H 0.603642 0.031917 0.335650 0.097 Uiso 0.550(9) 1 calc R U P D 1
C58 C 0.6535(13) 0.3011(5) 0.3697(3) 0.0582(15) Uani 0.550(9) 1 d D U P D 1
H58A H 0.576629 0.344642 0.377369 0.087 Uiso 0.550(9) 1 calc R U P D 1
H58B H 0.759217 0.320933 0.352053 0.087 Uiso 0.550(9) 1 calc R U P D 1
H58C H 0.671369 0.256460 0.408295 0.087 Uiso 0.550(9) 1 calc R U P D 1
C50A C 0.5041(11) 0.3300(3) 0.2648(2) 0.0500(9) Uani 0.450(9) 1 d DG U P D 2
C51A C 0.4616(13) 0.3084(3) 0.2158(2) 0.0507(9) Uani 0.450(9) 1 d DG U P D 2
C52A C 0.4528(14) 0.2265(4) 0.2243(3) 0.0536(9) Uani 0.450(9) 1 d DG U P D 2
H52B H 0.424372 0.212058 0.191550 0.064 Uiso 0.450(9) 1 calc R U P D 2
C53A C 0.4867(13) 0.1662(3) 0.2818(3) 0.0554(9) Uani 0.450(9) 1 d DG U P D 2
C54A C 0.5292(13) 0.1878(3) 0.3307(3) 0.0547(9) Uani 0.450(9) 1 d DG U P D 2
H54B H 0.551832 0.147514 0.369164 0.066 Uiso 0.450(9) 1 calc R U P D 2
C55A C 0.5380(12) 0.2697(3) 0.3222(2) 0.0531(9) Uani 0.450(9) 1 d DG U P D 2
C56A C 0.4271(17) 0.3734(5) 0.1516(3) 0.0539(18) Uani 0.450(9) 1 d D U P D 2
H56D H 0.398261 0.347561 0.123972 0.081 Uiso 0.450(9) 1 calc R U P D 2
H56E H 0.526265 0.400014 0.134620 0.081 Uiso 0.450(9) 1 calc R U P D 2
H56F H 0.335140 0.413391 0.155977 0.081 Uiso 0.450(9) 1 calc R U P D 2
C57A C 0.4529(18) 0.0771(4) 0.2883(5) 0.0660(17) Uani 0.450(9) 1 d D U P D 2
H57D H 0.388559 0.054043 0.326818 0.099 Uiso 0.450(9) 1 calc R U P D 2
H57E H 0.558672 0.043105 0.288327 0.099 Uiso 0.450(9) 1 calc R U P D 2
H57F H 0.390937 0.079889 0.253839 0.099 Uiso 0.450(9) 1 calc R U P D 2
C58A C 0.5741(17) 0.2919(5) 0.3778(3) 0.0557(16) Uani 0.450(9) 1 d D U P D 2
H58D H 0.676415 0.259999 0.395424 0.084 Uiso 0.450(9) 1 calc R U P D 2
H58E H 0.482204 0.280383 0.408886 0.084 Uiso 0.450(9) 1 calc R U P D 2
H58F H 0.586543 0.349224 0.364342 0.084 Uiso 0.450(9) 1 calc R U P D 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
S1 C25 1.7537(18) . ?
S1 C32 1.761(2) . ?
O1A N6 1.205(9) . ?
O2A N6 1.230(9) . ?
O1B N6 1.140(10) . ?
O2B N6 1.301(9) . ?
N1 C4 1.355(5) . ?
N1 C1 1.375(5) . ?
N1 H1 0.8600 . ?
N2 C6 1.377(5) . ?
N2 C9 1.378(5) . ?
N3 C14 1.362(5) . ?
N3 C11 1.369(5) . ?
N3 H3 0.8600 . ?
N4 C19 1.361(5) . ?
N4 C16 1.366(5) . ?
N5 C27 1.435(4) . ?
N5 C24 1.437(4) . ?
N5 C33 1.439(12) . ?
N5 C33A 1.48(2) . ?
N6 C49 1.444(4) . ?
C1 C20 1.411(6) . ?
C1 C2 1.425(6) . ?
C2 C3 1.371(6) . ?
C2 H2A 0.9300 . ?
C3 C4 1.406(6) . ?
C3 H3A 0.9300 . ?
C4 C5 1.410(5) . ?
C5 C6 1.395(6) . ?
C5 C21 1.522(4) . ?
C6 C7 1.445(6) . ?
C7 C8 1.366(7) . ?
C7 H7A 0.9300 . ?
C8 C9 1.435(6) . ?
C8 H8A 0.9300 . ?
C9 C10 1.389(6) . ?
C10 C11 1.408(6) . ?
C10 C35A 1.485(6) . ?
C10 C35 1.522(6) . ?
C11 C12 1.440(6) . ?
C12 C13 1.350(7) . ?
C12 H12A 0.9300 . ?
C13 C14 1.441(6) . ?
C13 H13A 0.9300 . ?
C14 C15 1.403(6) . ?
C15 C16 1.401(6) . ?
C15 C44 1.527(4) . ?
C16 C17 1.442(6) . ?
C17 C18 1.359(7) . ?
C17 H17A 0.9300 . ?
C18 C19 1.460(6) . ?
C18 H18A 0.9300 . ?
C19 C20 1.390(6) . ?
C20 C50A 1.481(6) . ?
C20 C50 1.520(5) . ?
C21 C22 1.3900 . ?
C21 C26 1.3900 . ?
C22 C23 1.3900 . ?
C22 H22A 0.9300 . ?
C23 C24 1.3900 . ?
C23 H23A 0.9300 . ?
C24 C25 1.3900 . ?
C25 C26 1.3900 . ?
C26 H26A 0.9300 . ?
C27 C28 1.3900 . ?
C27 C32 1.3900 . ?
C28 C29 1.3900 . ?
C28 H28A 0.9300 . ?
C29 C30 1.3900 . ?
C29 H29A 0.9300 . ?
C30 C31 1.3900 . ?
C30 H30A 0.9300 . ?
C31 C32 1.3900 . ?
C31 H31A 0.9300 . ?
C33 C34 1.414(11) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C33A C34A 1.414(12) . ?
C33A H33C 0.9700 . ?
C33A H33D 0.9700 . ?
C34A H34D 0.9600 . ?
C34A H34E 0.9600 . ?
C34A H34F 0.9600 . ?
C35 C36 1.3900 . ?
C35 C40 1.3900 . ?
C36 C37 1.3900 . ?
C36 C41 1.503(6) . ?
C37 C38 1.3900 . ?
C37 H37A 0.9300 . ?
C38 C39 1.3900 . ?
C38 C42 1.519(6) . ?
C39 C40 1.3900 . ?
C39 H39A 0.9300 . ?
C40 C43 1.540(7) . ?
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 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C35A C36A 1.3900 . ?
C35A C40A 1.3900 . ?
C36A C37A 1.3900 . ?
C36A C41A 1.505(6) . ?
C37A C38A 1.3900 . ?
C37A H37B 0.9300 . ?
C38A C39A 1.3900 . ?
C38A C42A 1.519(6) . ?
C39A C40A 1.3900 . ?
C39A H39B 0.9300 . ?
C40A C43A 1.542(7) . ?
C41A H41D 0.9600 . ?
C41A H41E 0.9600 . ?
C41A H41F 0.9600 . ?
C42A H42D 0.9600 . ?
C42A H42E 0.9600 . ?
C42A H42F 0.9600 . ?
C43A H43D 0.9600 . ?
C43A H43E 0.9600 . ?
C43A H43F 0.9600 . ?
C44 C45 1.3900 . ?
C44 C49 1.3900 . ?
C45 C46 1.3900 . ?
C45 H45A 0.9300 . ?
C46 C47 1.3900 . ?
C46 H46A 0.9300 . ?
C47 C48 1.3900 . ?
C47 H47A 0.9300 . ?
C48 C49 1.3900 . ?
C48 H48A 0.9300 . ?
C50 C51 1.3900 . ?
C50 C55 1.3900 . ?
C51 C52 1.3900 . ?
C51 C56 1.533(6) . ?
C52 C53 1.3900 . ?
C52 H52A 0.9300 . ?
C53 C54 1.3900 . ?
C53 C57 1.578(6) . ?
C54 C55 1.3900 . ?
C54 H54A 0.9300 . ?
C55 C58 1.521(7) . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C50A C51A 1.3900 . ?
C50A C55A 1.3900 . ?
C51A C52A 1.3900 . ?
C51A C56A 1.533(6) . ?
C52A C53A 1.3900 . ?
C52A H52B 0.9300 . ?
C53A C54A 1.3900 . ?
C53A C57A 1.579(6) . ?
C54A C55A 1.3900 . ?
C54A H54B 0.9300 . ?
C55A C58A 1.521(7) . ?
C56A H56D 0.9600 . ?
C56A H56E 0.9600 . ?
C56A H56F 0.9600 . ?
C57A H57D 0.9600 . ?
C57A H57E 0.9600 . ?
C57A H57F 0.9600 . ?
C58A H58D 0.9600 . ?
C58A H58E 0.9600 . ?
C58A H58F 0.9600 . ?

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
C25 S1 C32 98.74(12) . . ?
C4 N1 C1 108.1(3) . . ?
C4 N1 H1 126.0 . . ?
C1 N1 H1 126.0 . . ?
C6 N2 C9 107.9(3) . . ?
C14 N3 C11 108.1(3) . . ?
C14 N3 H3 126.0 . . ?
C11 N3 H3 126.0 . . ?
C19 N4 C16 108.0(3) . . ?
C27 N5 C24 117.0(3) . . ?
C27 N5 C33 118.5(6) . . ?
C24 N5 C33 119.7(5) . . ?
C27 N5 C33A 121.3(12) . . ?
C24 N5 C33A 118.6(10) . . ?
O1A N6 O2A 123.1(8) . . ?
O1B N6 O2B 122.6(7) . . ?
O1B N6 C49 122.2(6) . . ?
O1A N6 C49 119.9(7) . . ?
O2A N6 C49 116.4(5) . . ?
O2B N6 C49 114.2(5) . . ?
N1 C1 C20 126.4(4) . . ?
N1 C1 C2 107.9(4) . . ?
C20 C1 C2 125.8(4) . . ?
C3 C2 C1 107.4(4) . . ?
C3 C2 H2A 126.3 . . ?
C1 C2 H2A 126.3 . . ?
C2 C3 C4 107.1(4) . . ?
C2 C3 H3A 126.4 . . ?
C4 C3 H3A 126.4 . . ?
N1 C4 C3 109.6(4) . . ?
N1 C4 C5 125.6(4) . . ?
C3 C4 C5 124.8(4) . . ?
C6 C5 C4 125.0(4) . . ?
C6 C5 C21 117.1(3) . . ?
C4 C5 C21 117.9(3) . . ?
N2 C6 C5 126.7(4) . . ?
N2 C6 C7 108.3(4) . . ?
C5 C6 C7 125.0(4) . . ?
C8 C7 C6 107.5(4) . . ?
C8 C7 H7A 126.2 . . ?
C6 C7 H7A 126.2 . . ?
C7 C8 C9 107.2(4) . . ?
C7 C8 H8A 126.4 . . ?
C9 C8 H8A 126.4 . . ?
N2 C9 C10 126.6(4) . . ?
N2 C9 C8 109.0(4) . . ?
C10 C9 C8 124.3(4) . . ?
C9 C10 C11 124.8(4) . . ?
C9 C10 C35A 116.4(4) . . ?
C11 C10 C35A 118.7(4) . . ?
C9 C10 C35 119.7(4) . . ?
C11 C10 C35 115.4(4) . . ?
N3 C11 C10 126.1(4) . . ?
N3 C11 C12 108.2(4) . . ?
C10 C11 C12 125.7(4) . . ?
C13 C12 C11 108.0(4) . . ?
C13 C12 H12A 126.0 . . ?
C11 C12 H12A 126.0 . . ?
C12 C13 C14 106.8(4) . . ?
C12 C13 H13A 126.6 . . ?
C14 C13 H13A 126.6 . . ?
N3 C14 C15 126.4(4) . . ?
N3 C14 C13 109.0(4) . . ?
C15 C14 C13 124.6(4) . . ?
C16 C15 C14 125.1(4) . . ?
C16 C15 C44 117.9(3) . . ?
C14 C15 C44 117.0(3) . . ?
N4 C16 C15 126.4(4) . . ?
N4 C16 C17 109.2(4) . . ?
C15 C16 C17 124.4(4) . . ?
C18 C17 C16 107.3(4) . . ?
C18 C17 H17A 126.3 . . ?
C16 C17 H17A 126.3 . . ?
C17 C18 C19 106.6(4) . . ?
C17 C18 H18A 126.7 . . ?
C19 C18 H18A 126.7 . . ?
N4 C19 C20 128.0(4) . . ?
N4 C19 C18 108.8(4) . . ?
C20 C19 C18 123.1(4) . . ?
C19 C20 C1 124.1(4) . . ?
C19 C20 C50A 120.0(5) . . ?
C1 C20 C50A 115.5(5) . . ?
C19 C20 C50 116.4(4) . . ?
C1 C20 C50 119.4(4) . . ?
C22 C21 C26 120.0 . . ?
C22 C21 C5 119.73(19) . . ?
C26 C21 C5 119.77(19) . . ?
C23 C22 C21 120.0 . . ?
C23 C22 H22A 120.0 . . ?
C21 C22 H22A 120.0 . . ?
C22 C23 C24 120.0 . . ?
C22 C23 H23A 120.0 . . ?
C24 C23 H23A 120.0 . . ?
C23 C24 C25 120.0 . . ?
C23 C24 N5 120.7(2) . . ?
C25 C24 N5 119.1(2) . . ?
C26 C25 C24 120.0 . . ?
C26 C25 S1 119.77(13) . . ?
C24 C25 S1 120.21(13) . . ?
C25 C26 C21 120.0 . . ?
C25 C26 H26A 120.0 . . ?
C21 C26 H26A 120.0 . . ?
C28 C27 C32 120.0 . . ?
C28 C27 N5 121.7(2) . . ?
C32 C27 N5 118.3(2) . . ?
C29 C28 C27 120.0 . . ?
C29 C28 H28A 120.0 . . ?
C27 C28 H28A 120.0 . . ?
C28 C29 C30 120.0 . . ?
C28 C29 H29A 120.0 . . ?
C30 C29 H29A 120.0 . . ?
C31 C30 C29 120.0 . . ?
C31 C30 H30A 120.0 . . ?
C29 C30 H30A 120.0 . . ?
C32 C31 C30 120.0 . . ?
C32 C31 H31A 120.0 . . ?
C30 C31 H31A 120.0 . . ?
C31 C32 C27 120.0 . . ?
C31 C32 S1 119.00(14) . . ?
C27 C32 S1 120.82(14) . . ?
C34 C33 N5 114.0(11) . . ?
C34 C33 H33A 108.8 . . ?
N5 C33 H33A 108.8 . . ?
C34 C33 H33B 108.8 . . ?
N5 C33 H33B 108.8 . . ?
H33A C33 H33B 107.7 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C34A C33A N5 116.8(15) . . ?
C34A C33A H33C 108.1 . . ?
N5 C33A H33C 108.1 . . ?
C34A C33A H33D 108.1 . . ?
N5 C33A H33D 108.1 . . ?
H33C C33A H33D 107.3 . . ?
C33A C34A H34D 109.5 . . ?
C33A C34A H34E 109.5 . . ?
H34D C34A H34E 109.5 . . ?
C33A C34A H34F 109.5 . . ?
H34D C34A H34F 109.5 . . ?
H34E C34A H34F 109.5 . . ?
C36 C35 C40 120.0 . . ?
C36 C35 C10 121.2(3) . . ?
C40 C35 C10 118.7(3) . . ?
C37 C36 C35 120.0 . . ?
C37 C36 C41 118.1(3) . . ?
C35 C36 C41 121.6(3) . . ?
C38 C37 C36 120.0 . . ?
C38 C37 H37A 120.0 . . ?
C36 C37 H37A 120.0 . . ?
C39 C38 C37 120.0 . . ?
C39 C38 C42 120.0(4) . . ?
C37 C38 C42 120.0(4) . . ?
C38 C39 C40 120.0 . . ?
C38 C39 H39A 120.0 . . ?
C40 C39 H39A 120.0 . . ?
C39 C40 C35 120.0 . . ?
C39 C40 C43 118.2(3) . . ?
C35 C40 C43 121.5(3) . . ?
C36 C41 H41A 109.5 . . ?
C36 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C36 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C38 C42 H42A 109.5 . . ?
C38 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C38 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C36A C35A C40A 120.0 . . ?
C36A C35A C10 120.7(4) . . ?
C40A C35A C10 119.3(4) . . ?
C37A C36A C35A 120.0 . . ?
C37A C36A C41A 117.9(4) . . ?
C35A C36A C41A 121.2(4) . . ?
C38A C37A C36A 120.0 . . ?
C38A C37A H37B 120.0 . . ?
C36A C37A H37B 120.0 . . ?
C37A C38A C39A 120.0 . . ?
C37A C38A C42A 119.8(4) . . ?
C39A C38A C42A 120.0(4) . . ?
C40A C39A C38A 120.0 . . ?
C40A C39A H39B 120.0 . . ?
C38A C39A H39B 120.0 . . ?
C39A C40A C35A 120.0 . . ?
C39A C40A C43A 117.9(3) . . ?
C35A C40A C43A 121.3(3) . . ?
C36A C41A H41D 109.5 . . ?
C36A C41A H41E 109.5 . . ?
H41D C41A H41E 109.5 . . ?
C36A C41A H41F 109.5 . . ?
H41D C41A H41F 109.5 . . ?
H41E C41A H41F 109.5 . . ?
C38A C42A H42D 109.5 . . ?
C38A C42A H42E 109.5 . . ?
H42D C42A H42E 109.5 . . ?
C38A C42A H42F 109.5 . . ?
H42D C42A H42F 109.5 . . ?
H42E C42A H42F 109.5 . . ?
C40A C43A H43D 109.5 . . ?
C40A C43A H43E 109.5 . . ?
H43D C43A H43E 109.5 . . ?
C40A C43A H43F 109.5 . . ?
H43D C43A H43F 109.5 . . ?
H43E C43A H43F 109.5 . . ?
C45 C44 C49 120.0 . . ?
C45 C44 C15 117.9(2) . . ?
C49 C44 C15 122.1(2) . . ?
C46 C45 C44 120.0 . . ?
C46 C45 H45A 120.0 . . ?
C44 C45 H45A 120.0 . . ?
C47 C46 C45 120.0 . . ?
C47 C46 H46A 120.0 . . ?
C45 C46 H46A 120.0 . . ?
C46 C47 C48 120.0 . . ?
C46 C47 H47A 120.0 . . ?
C48 C47 H47A 120.0 . . ?
C47 C48 C49 120.0 . . ?
C47 C48 H48A 120.0 . . ?
C49 C48 H48A 120.0 . . ?
C48 C49 C44 120.0 . . ?
C48 C49 N6 117.2(2) . . ?
C44 C49 N6 122.7(2) . . ?
C51 C50 C55 120.0 . . ?
C51 C50 C20 120.8(3) . . ?
C55 C50 C20 119.2(3) . . ?
C50 C51 C52 120.0 . . ?
C50 C51 C56 121.0(3) . . ?
C52 C51 C56 119.0(3) . . ?
C53 C52 C51 120.0 . . ?
C53 C52 H52A 120.0 . . ?
C51 C52 H52A 120.0 . . ?
C52 C53 C54 120.0 . . ?
C52 C53 C57 115.9(4) . . ?
C54 C53 C57 124.1(4) . . ?
C55 C54 C53 120.0 . . ?
C55 C54 H54A 120.0 . . ?
C53 C54 H54A 120.0 . . ?
C54 C55 C50 120.0 . . ?
C54 C55 C58 118.4(3) . . ?
C50 C55 C58 121.5(3) . . ?
C51 C56 H56A 109.5 . . ?
C51 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C51 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C53 C57 H57A 109.5 . . ?
C53 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C53 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C55 C58 H58A 109.5 . . ?
C55 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C55 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C51A C50A C55A 120.0 . . ?
C51A C50A C20 118.4(3) . . ?
C55A C50A C20 121.6(3) . . ?
C52A C51A C50A 120.0 . . ?
C52A C51A C56A 118.9(3) . . ?
C50A C51A C56A 121.0(3) . . ?
C51A C52A C53A 120.0 . . ?
C51A C52A H52B 120.0 . . ?
C53A C52A H52B 120.0 . . ?
C52A C53A C54A 120.0 . . ?
C52A C53A C57A 115.5(4) . . ?
C54A C53A C57A 124.2(4) . . ?
C55A C54A C53A 120.0 . . ?
C55A C54A H54B 120.0 . . ?
C53A C54A H54B 120.0 . . ?
C54A C55A C50A 120.0 . . ?
C54A C55A C58A 118.7(3) . . ?
C50A C55A C58A 121.2(3) . . ?
C51A C56A H56D 109.5 . . ?
C51A C56A H56E 109.5 . . ?
H56D C56A H56E 109.5 . . ?
C51A C56A H56F 109.5 . . ?
H56D C56A H56F 109.5 . . ?
H56E C56A H56F 109.5 . . ?
C53A C57A H57D 109.5 . . ?
C53A C57A H57E 109.5 . . ?
H57D C57A H57E 109.5 . . ?
C53A C57A H57F 109.5 . . ?
H57D C57A H57F 109.5 . . ?
H57E C57A H57F 109.5 . . ?
C55A C58A H58D 109.5 . . ?
C55A C58A H58E 109.5 . . ?
H58D C58A H58E 109.5 . . ?
C55A C58A H58F 109.5 . . ?
H58D C58A H58F 109.5 . . ?
H58E C58A H58F 109.5 . . ?

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
C4 N1 C1 C20 -178.6(4) . . . . ?
C4 N1 C1 C2 0.9(4) . . . . ?
N1 C1 C2 C3 -1.2(5) . . . . ?
C20 C1 C2 C3 178.4(4) . . . . ?
C1 C2 C3 C4 0.9(5) . . . . ?
C1 N1 C4 C3 -0.3(4) . . . . ?
C1 N1 C4 C5 -179.3(4) . . . . ?
C2 C3 C4 N1 -0.4(5) . . . . ?
C2 C3 C4 C5 178.6(4) . . . . ?
N1 C4 C5 C6 6.9(6) . . . . ?
C3 C4 C5 C6 -172.0(4) . . . . ?
N1 C4 C5 C21 -173.7(3) . . . . ?
C3 C4 C5 C21 7.4(6) . . . . ?
C9 N2 C6 C5 176.9(4) . . . . ?
C9 N2 C6 C7 -1.7(5) . . . . ?
C4 C5 C6 N2 2.7(7) . . . . ?
C21 C5 C6 N2 -176.7(3) . . . . ?
C4 C5 C6 C7 -178.9(4) . . . . ?
C21 C5 C6 C7 1.7(6) . . . . ?
N2 C6 C7 C8 1.6(5) . . . . ?
C5 C6 C7 C8 -177.1(4) . . . . ?
C6 C7 C8 C9 -0.7(5) . . . . ?
C6 N2 C9 C10 -179.6(4) . . . . ?
C6 N2 C9 C8 1.3(5) . . . . ?
C7 C8 C9 N2 -0.3(5) . . . . ?
C7 C8 C9 C10 -179.5(4) . . . . ?
N2 C9 C10 C11 -5.3(7) . . . . ?
C8 C9 C10 C11 173.7(4) . . . . ?
N2 C9 C10 C35A 171.7(4) . . . . ?
C8 C9 C10 C35A -9.4(7) . . . . ?
N2 C9 C10 C35 175.6(4) . . . . ?
C8 C9 C10 C35 -5.4(7) . . . . ?
C14 N3 C11 C10 -179.1(4) . . . . ?
C14 N3 C11 C12 0.2(5) . . . . ?
C9 C10 C11 N3 2.6(7) . . . . ?
C35A C10 C11 N3 -174.2(4) . . . . ?
C35 C10 C11 N3 -178.2(4) . . . . ?
C9 C10 C11 C12 -176.6(4) . . . . ?
C35A C10 C11 C12 6.6(7) . . . . ?
C35 C10 C11 C12 2.6(7) . . . . ?
N3 C11 C12 C13 -0.3(5) . . . . ?
C10 C11 C12 C13 179.1(4) . . . . ?
C11 C12 C13 C14 0.2(5) . . . . ?
C11 N3 C14 C15 179.5(4) . . . . ?
C11 N3 C14 C13 -0.1(5) . . . . ?
C12 C13 C14 N3 -0.1(5) . . . . ?
C12 C13 C14 C15 -179.7(4) . . . . ?
N3 C14 C15 C16 -1.9(7) . . . . ?
C13 C14 C15 C16 177.6(4) . . . . ?
N3 C14 C15 C44 176.4(3) . . . . ?
C13 C14 C15 C44 -4.1(6) . . . . ?
C19 N4 C16 C15 175.1(4) . . . . ?
C19 N4 C16 C17 -2.0(5) . . . . ?
C14 C15 C16 N4 1.8(7) . . . . ?
C44 C15 C16 N4 -176.5(3) . . . . ?
C14 C15 C16 C17 178.5(4) . . . . ?
C44 C15 C16 C17 0.2(6) . . . . ?
N4 C16 C17 C18 0.9(5) . . . . ?
C15 C16 C17 C18 -176.3(4) . . . . ?
C16 C17 C18 C19 0.5(6) . . . . ?
C16 N4 C19 C20 -174.9(4) . . . . ?
C16 N4 C19 C18 2.4(5) . . . . ?
C17 C18 C19 N4 -1.8(5) . . . . ?
C17 C18 C19 C20 175.6(4) . . . . ?
N4 C19 C20 C1 -1.9(7) . . . . ?
C18 C19 C20 C1 -178.8(4) . . . . ?
N4 C19 C20 C50A 170.1(4) . . . . ?
C18 C19 C20 C50A -6.8(7) . . . . ?
N4 C19 C20 C50 175.1(4) . . . . ?
C18 C19 C20 C50 -1.8(6) . . . . ?
N1 C1 C20 C19 -4.9(7) . . . . ?
C2 C1 C20 C19 175.6(4) . . . . ?
N1 C1 C20 C50A -177.3(4) . . . . ?
C2 C1 C20 C50A 3.3(6) . . . . ?
N1 C1 C20 C50 178.2(4) . . . . ?
C2 C1 C20 C50 -1.3(6) . . . . ?
C6 C5 C21 C22 65.7(4) . . . . ?
C4 C5 C21 C22 -113.8(3) . . . . ?
C6 C5 C21 C26 -106.2(3) . . . . ?
C4 C5 C21 C26 74.4(4) . . . . ?
C26 C21 C22 C23 0.0 . . . . ?
C5 C21 C22 C23 -171.8(3) . . . . ?
C21 C22 C23 C24 0.0 . . . . ?
C22 C23 C24 C25 0.0 . . . . ?
C22 C23 C24 N5 175.7(3) . . . . ?
C27 N5 C24 C23 139.0(3) . . . . ?
C33 N5 C24 C23 -16.1(7) . . . . ?
C33A N5 C24 C23 -21.2(13) . . . . ?
C27 N5 C24 C25 -45.3(4) . . . . ?
C33 N5 C24 C25 159.7(6) . . . . ?
C33A N5 C24 C25 154.5(12) . . . . ?
C23 C24 C25 C26 0.0 . . . . ?
N5 C24 C25 C26 -175.8(3) . . . . ?
C23 C24 C25 S1 178.2(2) . . . . ?
N5 C24 C25 S1 2.4(3) . . . . ?
C32 S1 C25 C26 -149.16(17) . . . . ?
C32 S1 C25 C24 32.7(2) . . . . ?
C24 C25 C26 C21 0.0 . . . . ?
S1 C25 C26 C21 -178.2(2) . . . . ?
C22 C21 C26 C25 0.0 . . . . ?
C5 C21 C26 C25 171.8(3) . . . . ?
C24 N5 C27 C28 -139.9(3) . . . . ?
C33 N5 C27 C28 15.5(7) . . . . ?
C33A N5 C27 C28 19.7(10) . . . . ?
C24 N5 C27 C32 42.0(4) . . . . ?
C33 N5 C27 C32 -162.6(6) . . . . ?
C33A N5 C27 C32 -158.4(10) . . . . ?
C32 C27 C28 C29 0.0 . . . . ?
N5 C27 C28 C29 -178.0(3) . . . . ?
C27 C28 C29 C30 0.0 . . . . ?
C28 C29 C30 C31 0.0 . . . . ?
C29 C30 C31 C32 0.0 . . . . ?
C30 C31 C32 C27 0.0 . . . . ?
C30 C31 C32 S1 175.2(2) . . . . ?
C28 C27 C32 C31 0.0 . . . . ?
N5 C27 C32 C31 178.1(3) . . . . ?
C28 C27 C32 S1 -175.1(2) . . . . ?
N5 C27 C32 S1 3.0(3) . . . . ?
C25 S1 C32 C31 149.20(16) . . . . ?
C25 S1 C32 C27 -35.64(19) . . . . ?
C27 N5 C33 C34 140.3(7) . . . . ?
C24 N5 C33 C34 -65.0(10) . . . . ?
C27 N5 C33A C34A 67(3) . . . . ?
C24 N5 C33A C34A -133.3(19) . . . . ?
C9 C10 C35 C36 104.4(5) . . . . ?
C11 C10 C35 C36 -74.8(5) . . . . ?
C9 C10 C35 C40 -79.5(5) . . . . ?
C11 C10 C35 C40 101.3(5) . . . . ?
C40 C35 C36 C37 0.0 . . . . ?
C10 C35 C36 C37 176.1(5) . . . . ?
C40 C35 C36 C41 -173.3(7) . . . . ?
C10 C35 C36 C41 2.8(7) . . . . ?
C35 C36 C37 C38 0.0 . . . . ?
C41 C36 C37 C38 173.5(7) . . . . ?
C36 C37 C38 C39 0.0 . . . . ?
C36 C37 C38 C42 -178.9(7) . . . . ?
C37 C38 C39 C40 0.0 . . . . ?
C42 C38 C39 C40 178.9(7) . . . . ?
C38 C39 C40 C35 0.0 . . . . ?
C38 C39 C40 C43 -174.6(6) . . . . ?
C36 C35 C40 C39 0.0 . . . . ?
C10 C35 C40 C39 -176.2(5) . . . . ?
C36 C35 C40 C43 174.4(7) . . . . ?
C10 C35 C40 C43 -1.7(7) . . . . ?
C9 C10 C35A C36A 103.4(5) . . . . ?
C11 C10 C35A C36A -79.5(6) . . . . ?
C9 C10 C35A C40A -73.9(6) . . . . ?
C11 C10 C35A C40A 103.2(5) . . . . ?
C40A C35A C36A C37A 0.0 . . . . ?
C10 C35A C36A C37A -177.3(6) . . . . ?
C40A C35A C36A C41A 168.9(8) . . . . ?
C10 C35A C36A C41A -8.3(8) . . . . ?
C35A C36A C37A C38A 0.0 . . . . ?
C41A C36A C37A C38A -169.3(8) . . . . ?
C36A C37A C38A C39A 0.0 . . . . ?
C36A C37A C38A C42A -175.9(8) . . . . ?
C37A C38A C39A C40A 0.0 . . . . ?
C42A C38A C39A C40A 175.8(8) . . . . ?
C38A C39A C40A C35A 0.0 . . . . ?
C38A C39A C40A C43A 169.6(8) . . . . ?
C36A C35A C40A C39A 0.0 . . . . ?
C10 C35A C40A C39A 177.3(5) . . . . ?
C36A C35A C40A C43A -169.2(8) . . . . ?
C10 C35A C40A C43A 8.1(8) . . . . ?
C16 C15 C44 C45 -95.9(4) . . . . ?
C14 C15 C44 C45 85.7(4) . . . . ?
C16 C15 C44 C49 84.0(4) . . . . ?
C14 C15 C44 C49 -94.4(4) . . . . ?
C49 C44 C45 C46 0.0 . . . . ?
C15 C44 C45 C46 180.0(3) . . . . ?
C44 C45 C46 C47 0.0 . . . . ?
C45 C46 C47 C48 0.0 . . . . ?
C46 C47 C48 C49 0.0 . . . . ?
C47 C48 C49 C44 0.0 . . . . ?
C47 C48 C49 N6 177.6(4) . . . . ?
C45 C44 C49 C48 0.0 . . . . ?
C15 C44 C49 C48 -179.9(3) . . . . ?
C45 C44 C49 N6 -177.4(4) . . . . ?
C15 C44 C49 N6 2.6(4) . . . . ?
O1B N6 C49 C48 161.7(9) . . . . ?
O1A N6 C49 C48 -161.9(8) . . . . ?
O2A N6 C49 C48 26.5(8) . . . . ?
O2B N6 C49 C48 -30.1(8) . . . . ?
O1B N6 C49 C44 -20.8(10) . . . . ?
O1A N6 C49 C44 15.6(9) . . . . ?
O2A N6 C49 C44 -156.0(7) . . . . ?
O2B N6 C49 C44 147.5(7) . . . . ?
C19 C20 C50 C51 -88.4(5) . . . . ?
C1 C20 C50 C51 88.7(5) . . . . ?
C19 C20 C50 C55 93.8(5) . . . . ?
C1 C20 C50 C55 -89.1(5) . . . . ?
C55 C50 C51 C52 0.0 . . . . ?
C20 C50 C51 C52 -177.8(5) . . . . ?
C55 C50 C51 C56 179.3(7) . . . . ?
C20 C50 C51 C56 1.5(7) . . . . ?
C50 C51 C52 C53 0.0 . . . . ?
C56 C51 C52 C53 -179.3(7) . . . . ?
C51 C52 C53 C54 0.0 . . . . ?
C51 C52 C53 C57 -178.6(7) . . . . ?
C52 C53 C54 C55 0.0 . . . . ?
C57 C53 C54 C55 178.4(8) . . . . ?
C53 C54 C55 C50 0.0 . . . . ?
C53 C54 C55 C58 -177.1(7) . . . . ?
C51 C50 C55 C54 0.0 . . . . ?
C20 C50 C55 C54 177.8(5) . . . . ?
C51 C50 C55 C58 177.0(7) . . . . ?
C20 C50 C55 C58 -5.2(7) . . . . ?
C19 C20 C50A C51A -75.9(6) . . . . ?
C1 C20 C50A C51A 96.8(5) . . . . ?
C19 C20 C50A C55A 102.1(6) . . . . ?
C1 C20 C50A C55A -85.2(6) . . . . ?
C55A C50A C51A C52A 0.0 . . . . ?
C20 C50A C51A C52A 178.0(6) . . . . ?
C55A C50A C51A C56A -178.8(9) . . . . ?
C20 C50A C51A C56A -0.8(9) . . . . ?
C50A C51A C52A C53A 0.0 . . . . ?
C56A C51A C52A C53A 178.8(9) . . . . ?
C51A C52A C53A C54A 0.0 . . . . ?
C51A C52A C53A C57A 173.4(8) . . . . ?
C52A C53A C54A C55A 0.0 . . . . ?
C57A C53A C54A C55A -172.8(9) . . . . ?
C53A C54A C55A C50A 0.0 . . . . ?
C53A C54A C55A C58A 176.2(9) . . . . ?
C51A C50A C55A C54A 0.0 . . . . ?
C20 C50A C55A C54A -178.0(7) . . . . ?
C51A C50A C55A C58A -176.1(9) . . . . ?
C20 C50A C55A C58A 5.9(9) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1 H1 N2 0.86 2.38 2.912(5) 120.4 . yes
N1 H1 N4 0.86 2.39 2.921(5) 119.9 . yes
N3 H3 N2 0.86 2.37 2.903(5) 120.6 . yes
N3 H3 N4 0.86 2.38 2.913(5) 120.4 . yes
C17 H17A O2A^a 0.93 2.52 3.162(9) 126.8 2_765 yes

_refine_diff_density_max         0.826
_refine_diff_density_min         -0.940
_refine_diff_density_rms         0.214




_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Chloroform/hexane'
