# Electronic Supplementary Material (ESI) for Materials Chemistry Frontiers.
# This journal is © the Partner Organisations 2018

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 1814395'
_audit_update_record             
;
2018-01-03 deposited with the CCDC.
2018-11-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C61 H55 N5 O2 S'
_chemical_formula_weight         922.16

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'
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'
H H 0.0000 0.0000 '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                   13.5619(9)
_cell_length_b                   13.7951(10)
_cell_length_c                   15.3779(11)
_cell_angle_alpha                110.309(2)
_cell_angle_beta                 101.188(2)
_cell_angle_gamma                97.849(2)
_cell_volume                     2581.1(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4586
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      22.19

_exptl_crystal_description       cuboid
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.187
_exptl_crystal_F_000             976
_exptl_transmission_factor_min   0.980
_exptl_transmission_factor_max   0.989
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.111
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25319
_diffrn_reflns_av_unetI/netI     0.0611
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.570
_diffrn_reflns_theta_max         25.048
_diffrn_reflns_theta_full        25.048
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9139
_reflns_number_gt                5281
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0565P)²+0.8717P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9139
_refine_ls_number_parameters     622
_refine_ls_number_restraints     38
_refine_ls_R_factor_all          0.1149
_refine_ls_R_factor_gt           0.0572
_refine_ls_wR_factor_ref         0.1466
_refine_ls_wR_factor_gt          0.1280
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.000
_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 0.53204(6) 0.48495(6) 0.65531(5) 0.0518(2) Uani 1 1 d . . . . .
O2 O 0.82925(15) 0.62528(13) 0.84737(13) 0.0498(5) Uani 1 1 d . . . . .
O1 O 0.51759(14) 0.89538(16) 0.88572(14) 0.0632(6) Uani 1 1 d . . . . .
N1 N 0.60386(17) 0.70500(16) 0.80815(15) 0.0430(5) Uani 1 1 d . . . . .
N2 N 0.64858(15) 0.80369(16) 0.87888(15) 0.0414(5) Uani 1 1 d . . . . .
C51 C 0.81934(18) 0.79912(19) 0.84757(17) 0.0359(6) Uani 1 1 d . . . . .
C32 C 0.78288(19) 0.93713(19) 0.98991(17) 0.0385(6) Uani 1 1 d . . . . .
C33 C 0.6074(2) 0.8903(2) 0.91232(18) 0.0431(7) Uani 1 1 d . . . . .
C42 C 0.8075(2) 0.6548(2) 0.93597(18) 0.0424(6) Uani 1 1 d . . . . .
C34 C 0.6936(2) 0.9744(2) 0.98382(18) 0.0411(6) Uani 1 1 d . . . . .
C40 C 0.77894(19) 0.7489(2) 0.97758(18) 0.0401(6) Uani 1 1 d . . . . .
N4 N 0.9552(2) 0.7218(2) 0.61396(18) 0.0698(7) Uani 1 1 d . U . . .
C52 C 0.84259(19) 0.8702(2) 0.80454(19) 0.0430(7) Uani 1 1 d . . . . .
H52A H 0.8283 0.9370 0.8287 0.052 Uiso 1 1 calc R U . . .
C50 C 0.84474(19) 0.70216(19) 0.80977(18) 0.0391(6) Uani 1 1 d . . . . .
C39 C 0.76189(18) 0.82122(19) 0.92428(17) 0.0384(6) Uani 1 1 d . . . . .
C55 C 0.8884(2) 0.6752(2) 0.73297(18) 0.0456(7) Uani 1 1 d . . . . .
H55A H 0.9035 0.6086 0.7099 0.055 Uiso 1 1 calc R U . . .
C31 C 0.5140(2) 0.6891(2) 0.75374(19) 0.0472(7) Uani 1 1 d . . . . .
H31A H 0.4773 0.7425 0.7649 0.057 Uiso 1 1 calc R U . . .
C12 C 0.4442(2) 0.2983(2) 0.49411(18) 0.0454(7) Uani 1 1 d . . . . .
C27 C 0.4363(2) 0.4056(2) 0.55229(18) 0.0461(7) Uani 1 1 d . . . . .
C38 C 0.8751(2) 1.0031(2) 1.04929(19) 0.0505(7) Uani 1 1 d . . . . .
H38A H 0.9355 0.9782 1.0541 0.061 Uiso 1 1 calc R U . . .
C3 C 0.5865(2) -0.0177(2) 0.3204(2) 0.0524(7) Uani 1 1 d . . . . .
C15 C 0.4224(2) -0.1876(2) 0.1878(2) 0.0529(8) Uani 1 1 d . . . . .
C54 C 0.9100(2) 0.7464(2) 0.68954(19) 0.0462(7) Uani 1 1 d . U . . .
C43 C 0.8157(2) 0.5826(2) 0.9792(2) 0.0539(8) Uani 1 1 d . . . . .
H43A H 0.8347 0.5199 0.9481 0.065 Uiso 1 1 calc R U . . .
C9 C 0.4631(2) 0.0948(2) 0.37918(19) 0.0490(7) Uani 1 1 d . . . . .
C14 C 0.3881(2) 0.1427(2) 0.34842(19) 0.0510(7) Uani 1 1 d . . . . .
H14A H 0.3424 0.1068 0.2881 0.061 Uiso 1 1 calc R U . . .
C13 C 0.3789(2) 0.2417(2) 0.40394(19) 0.0501(7) Uani 1 1 d . . . . .
H13A H 0.3274 0.2710 0.3802 0.060 Uiso 1 1 calc R U . . .
C2 C 0.4770(2) -0.0097(2) 0.3173(2) 0.0496(7) Uani 1 1 d . . . . .
C30 C 0.4700(2) 0.5884(2) 0.67523(19) 0.0462(7) Uani 1 1 d . . . . .
C53 C 0.8856(2) 0.8458(2) 0.72823(19) 0.0472(7) Uani 1 1 d . . . . .
H53A H 0.8988 0.8957 0.7016 0.057 Uiso 1 1 calc R U . . .
C35 C 0.6929(2) 1.0774(2) 1.03857(19) 0.0537(8) Uani 1 1 d . . . . .
H35A H 0.6319 1.1012 1.0359 0.064 Uiso 1 1 calc R U . . .
C21 C 0.2894(2) -0.1024(2) 0.2629(2) 0.0549(8) Uani 1 1 d . . . . .
C1 C 0.3996(2) -0.0939(2) 0.2607(2) 0.0515(7) Uani 1 1 d . . . . .
C37 C 0.8755(2) 1.1076(2) 1.1015(2) 0.0587(8) Uani 1 1 d . . . . .
H37A H 0.9373 1.1543 1.1402 0.070 Uiso 1 1 calc R U . . .
C41 C 0.7613(2) 0.7693(2) 1.0675(2) 0.0569(8) Uani 1 1 d . . . . .
H41A H 0.7431 0.8326 1.0983 0.068 Uiso 1 1 calc R U . . .
C29 C 0.3805(2) 0.5615(2) 0.6048(2) 0.0582(8) Uani 1 1 d . . . . .
H29A H 0.3364 0.6071 0.6029 0.070 Uiso 1 1 calc R U . . .
C36 C 0.7848(2) 1.1435(2) 1.0970(2) 0.0597(8) Uani 1 1 d . . . . .
H36A H 0.7863 1.2135 1.1341 0.072 Uiso 1 1 calc R U . . .
C28 C 0.3620(2) 0.4584(2) 0.5360(2) 0.0576(8) Uani 1 1 d . . . . .
H28A H 0.3041 0.4289 0.4839 0.069 Uiso 1 1 calc R U . . .
N3 N 0.8018(3) 0.5310(2) 1.1124(2) 0.0916(10) Uani 1 1 d . U . . .
C44 C 0.7960(2) 0.6021(2) 1.0687(2) 0.0614(8) Uani 1 1 d . U . . .
C17 C 0.4627(2) -0.1764(3) 0.1148(2) 0.0633(8) Uani 1 1 d . . . . .
H17A H 0.4760 -0.1101 0.1113 0.076 Uiso 1 1 calc R U . . .
C26 C 0.2111(3) -0.1454(2) 0.1776(3) 0.0690(9) Uani 1 1 d . . . . .
H26A H 0.2281 -0.1662 0.1190 0.083 Uiso 1 1 calc R U . . .
C16 C 0.4034(2) -0.2869(2) 0.1915(2) 0.0661(9) Uani 1 1 d . . . . .
H16A H 0.3752 -0.2966 0.2391 0.079 Uiso 1 1 calc R U . . .
C59 C 0.9919(3) 0.6246(2) 0.5820(2) 0.0698(10) Uani 1 1 d . U . . .
H59A H 0.9977 0.6086 0.5168 0.084 Uiso 1 1 calc R U . . .
H59B H 0.9415 0.5669 0.5811 0.084 Uiso 1 1 calc R U . . .
C45 C 0.7697(3) 0.6997(3) 1.1128(2) 0.0668(9) Uani 1 1 d . . . . .
H45A H 0.7579 0.7171 1.1734 0.080 Uiso 1 1 calc R U . . .
C11 C 0.5211(3) 0.2516(3) 0.5250(2) 0.0753(11) Uani 1 1 d . . . . .
H11A H 0.5670 0.2877 0.5852 0.090 Uiso 1 1 calc R U . . .
C4 C 0.6270(3) -0.0888(3) 0.3532(2) 0.0722(9) Uani 1 1 d . . . . .
H4A H 0.5861 -0.1307 0.3746 0.087 Uiso 1 1 calc R U . . .
C8 C 0.6495(3) 0.0438(3) 0.2897(3) 0.0760(10) Uani 1 1 d . . . . .
H8A H 0.6242 0.0933 0.2687 0.091 Uiso 1 1 calc R U . . .
C22 C 0.2608(3) -0.0739(2) 0.3490(3) 0.0696(9) Uani 1 1 d . . . . .
H22A H 0.3117 -0.0454 0.4068 0.084 Uiso 1 1 calc R U . . .
C10 C 0.5311(3) 0.1530(2) 0.4684(2) 0.0778(11) Uani 1 1 d . . . . .
H10A H 0.5847 0.1250 0.4906 0.093 Uiso 1 1 calc R U . . .
C46 C 0.8130(3) 0.4235(3) 1.0624(3) 0.0768(10) Uani 1 1 d . U . . .
H46A H 0.7827 0.4020 0.9942 0.092 Uiso 1 1 calc R U . . .
H46B H 0.7749 0.3758 1.0842 0.092 Uiso 1 1 calc R U . . .
C20 C 0.4264(3) -0.3730(3) 0.1237(3) 0.0819(11) Uani 1 1 d . . . . .
H20A H 0.4147 -0.4396 0.1268 0.098 Uiso 1 1 calc R U . . .
C18 C 0.4832(3) -0.2618(3) 0.0474(3) 0.0789(10) Uani 1 1 d . . . . .
H18A H 0.5087 -0.2533 -0.0021 0.095 Uiso 1 1 calc R U . . .
C19 C 0.4664(3) -0.3582(3) 0.0529(3) 0.0875(12) Uani 1 1 d . . . . .
H19A H 0.4821 -0.4151 0.0081 0.105 Uiso 1 1 calc R U . . .
C6 C 0.7875(3) -0.0382(4) 0.3227(3) 0.0965(13) Uani 1 1 d . . . . .
H6A H 0.8548 -0.0455 0.3234 0.116 Uiso 1 1 calc R U . . .
C24 C 0.0830(3) -0.1287(3) 0.2661(5) 0.1051(15) Uani 1 1 d . . . . .
H24A H 0.0141 -0.1378 0.2672 0.126 Uiso 1 1 calc R U . . .
C5 C 0.7269(3) -0.0988(3) 0.3547(3) 0.0921(12) Uani 1 1 d . . . . .
H5A H 0.7532 -0.1467 0.3775 0.111 Uiso 1 1 calc R U . . .
C25 C 0.1083(3) -0.1573(3) 0.1792(4) 0.0937(13) Uani 1 1 d . . . . .
H25A H 0.0567 -0.1844 0.1220 0.112 Uiso 1 1 calc R U . . .
C23 C 0.1585(4) -0.0871(3) 0.3503(4) 0.0936(13) Uani 1 1 d . . . . .
H23A H 0.1409 -0.0676 0.4086 0.112 Uiso 1 1 calc R U . . .
C57 C 0.9873(3) 0.7986(3) 0.5751(3) 0.0906(11) Uani 1 1 d D U . . .
H57A H 1.0080 0.8688 0.6258 0.109 Uiso 1 1 calc R U . . .
H57B H 1.0467 0.7831 0.5507 0.109 Uiso 1 1 calc R U . . .
C56 C 1.0942(3) 0.6305(3) 0.6444(3) 0.0939(12) Uani 1 1 d . . . . .
H56A H 1.1145 0.5643 0.6199 0.141 Uiso 1 1 calc R U . . .
H56B H 1.1449 0.6864 0.6444 0.141 Uiso 1 1 calc R U . . .
H56C H 1.0887 0.6447 0.7087 0.141 Uiso 1 1 calc R U . . .
C7 C 0.7492(3) 0.0332(3) 0.2896(3) 0.0933(12) Uani 1 1 d . . . . .
H7A H 0.7901 0.0740 0.2673 0.112 Uiso 1 1 calc R U . . .
C49 C 0.9208(3) 0.4125(4) 1.0773(3) 0.1130(15) Uani 1 1 d . . . . .
H49A H 0.9230 0.3404 1.0427 0.170 Uiso 1 1 calc R U . . .
H49B H 0.9588 0.4582 1.0544 0.170 Uiso 1 1 calc R U . . .
H49C H 0.9510 0.4320 1.1445 0.170 Uiso 1 1 calc R U . . .
C48 C 0.7966(4) 0.5619(4) 1.2153(3) 0.1072(14) Uani 1 1 d D U . . .
H48A H 0.8335 0.5206 1.2443 0.129 Uiso 1 1 calc R U . . .
H48B H 0.8292 0.6363 1.2513 0.129 Uiso 1 1 calc R U . . .
C47 C 0.6896(4) 0.5433(5) 1.2194(4) 0.158(2) Uani 1 1 d D . . . .
H47A H 0.6870 0.5632 1.2851 0.237 Uiso 1 1 calc R U . . .
H47B H 0.6535 0.5849 1.1914 0.237 Uiso 1 1 calc R U . . .
H47C H 0.6577 0.4695 1.1844 0.237 Uiso 1 1 calc R U . . .
C58 C 0.9060(5) 0.7977(5) 0.4986(3) 0.170(2) Uani 1 1 d D U . . .
H58A H 0.9299 0.8495 0.4745 0.254 Uiso 1 1 calc R U . . .
H58B H 0.8863 0.7287 0.4478 0.254 Uiso 1 1 calc R U . . .
H58C H 0.8476 0.8143 0.5228 0.254 Uiso 1 1 calc R U . . .
C61 C 0.8274(6) 0.3683(4) 0.7251(5) 0.219(4) Uani 1 1 d D . . . .
H61A H 0.7536 0.3511 0.7115 0.329 Uiso 1 1 calc R U . . .
H61B H 0.8551 0.3174 0.7460 0.329 Uiso 1 1 calc R U . . .
H61C H 0.8537 0.4378 0.7748 0.329 Uiso 1 1 calc R U . . .
C62 C 0.8556(6) 0.3665(4) 0.6435(5) 0.184(3) Uani 1 1 d D . . . .
N5 N 0.8964(11) 0.3708(6) 0.5964(8) 0.472(11) Uani 1 1 d 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
S1 C30 1.721(3) . ?
S1 C27 1.733(3) . ?
O2 C50 1.384(3) . ?
O2 C42 1.383(3) . ?
O1 C33 1.227(3) . ?
N1 C31 1.279(3) . ?
N1 N2 1.377(3) . ?
N2 C33 1.368(3) . ?
N2 C39 1.507(3) . ?
C51 C50 1.382(3) . ?
C51 C52 1.395(3) . ?
C51 C39 1.504(3) . ?
C32 C38 1.377(4) . ?
C32 C34 1.377(3) . ?
C32 C39 1.517(3) . ?
C33 C34 1.472(4) . ?
C42 C43 1.382(4) . ?
C42 C40 1.379(3) . ?
C34 C35 1.380(3) . ?
C40 C41 1.387(4) . ?
C40 C39 1.509(3) . ?
N4 C54 1.378(3) . ?
N4 C59 1.452(4) . ?
N4 C57 1.444(4) . ?
C52 C53 1.370(4) . ?
C52 H52A 0.9300 . ?
C50 C55 1.382(3) . ?
C55 C54 1.397(4) . ?
C55 H55A 0.9300 . ?
C31 C30 1.440(4) . ?
C31 H31A 0.9300 . ?
C12 C13 1.379(3) . ?
C12 C11 1.391(4) . ?
C12 C27 1.471(4) . ?
C27 C28 1.356(4) . ?
C38 C37 1.384(4) . ?
C38 H38A 0.9300 . ?
C3 C8 1.382(4) . ?
C3 C4 1.378(4) . ?
C3 C2 1.496(4) . ?
C15 C17 1.384(4) . ?
C15 C16 1.382(4) . ?
C15 C1 1.504(4) . ?
C54 C53 1.406(4) . ?
C43 C44 1.394(4) . ?
C43 H43A 0.9300 . ?
C9 C14 1.382(4) . ?
C9 C10 1.385(4) . ?
C9 C2 1.487(4) . ?
C14 C13 1.374(4) . ?
C14 H14A 0.9300 . ?
C13 H13A 0.9300 . ?
C2 C1 1.349(4) . ?
C30 C29 1.368(4) . ?
C53 H53A 0.9300 . ?
C35 C36 1.371(4) . ?
C35 H35A 0.9300 . ?
C21 C22 1.391(4) . ?
C21 C26 1.396(4) . ?
C21 C1 1.491(4) . ?
C37 C36 1.385(4) . ?
C37 H37A 0.9300 . ?
C41 C45 1.373(4) . ?
C41 H41A 0.9300 . ?
C29 C28 1.400(4) . ?
C29 H29A 0.9300 . ?
C36 H36A 0.9300 . ?
C28 H28A 0.9300 . ?
N3 C44 1.370(4) . ?
N3 C46 1.459(4) . ?
N3 C48 1.509(4) . ?
C44 C45 1.412(4) . ?
C17 C18 1.377(4) . ?
C17 H17A 0.9300 . ?
C26 C25 1.388(5) . ?
C26 H26A 0.9300 . ?
C16 C20 1.401(4) . ?
C16 H16A 0.9300 . ?
C59 C56 1.500(5) . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C45 H45A 0.9300 . ?
C11 C10 1.378(4) . ?
C11 H11A 0.9300 . ?
C4 C5 1.378(5) . ?
C4 H4A 0.9300 . ?
C8 C7 1.380(5) . ?
C8 H8A 0.9300 . ?
C22 C23 1.380(5) . ?
C22 H22A 0.9300 . ?
C10 H10A 0.9300 . ?
C46 C49 1.472(5) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C20 C19 1.368(5) . ?
C20 H20A 0.9300 . ?
C18 C19 1.353(5) . ?
C18 H18A 0.9300 . ?
C19 H19A 0.9300 . ?
C6 C5 1.367(5) . ?
C6 C7 1.373(5) . ?
C6 H6A 0.9300 . ?
C24 C23 1.366(6) . ?
C24 C25 1.381(6) . ?
C24 H24A 0.9300 . ?
C5 H5A 0.9300 . ?
C25 H25A 0.9300 . ?
C23 H23A 0.9300 . ?
C57 C58 1.443(5) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C7 H7A 0.9300 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C48 C47 1.456(5) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C61 C62 1.375(6) . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C62 N5 1.004(6) . ?

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
C30 S1 C27 92.09(13) . . ?
C50 O2 C42 117.90(19) . . ?
C31 N1 N2 119.6(2) . . ?
C33 N2 N1 130.2(2) . . ?
C33 N2 C39 114.4(2) . . ?
N1 N2 C39 115.31(18) . . ?
C50 C51 C52 115.7(2) . . ?
C50 C51 C39 121.2(2) . . ?
C52 C51 C39 122.9(2) . . ?
C38 C32 C34 120.6(2) . . ?
C38 C32 C39 128.6(2) . . ?
C34 C32 C39 110.8(2) . . ?
O1 C33 N2 126.2(2) . . ?
O1 C33 C34 128.4(2) . . ?
N2 C33 C34 105.4(2) . . ?
C43 C42 C40 122.6(2) . . ?
C43 C42 O2 115.0(2) . . ?
C40 C42 O2 122.4(2) . . ?
C32 C34 C35 121.5(2) . . ?
C32 C34 C33 110.0(2) . . ?
C35 C34 C33 128.6(2) . . ?
C42 C40 C41 116.3(2) . . ?
C42 C40 C39 120.9(2) . . ?
C41 C40 C39 122.7(2) . . ?
C54 N4 C59 121.3(2) . . ?
C54 N4 C57 122.2(3) . . ?
C59 N4 C57 115.4(3) . . ?
C53 C52 C51 122.8(2) . . ?
C53 C52 H52A 118.6 . . ?
C51 C52 H52A 118.6 . . ?
O2 C50 C55 115.1(2) . . ?
O2 C50 C51 122.0(2) . . ?
C55 C50 C51 122.9(2) . . ?
C40 C39 C51 109.55(19) . . ?
C40 C39 N2 110.2(2) . . ?
C51 C39 N2 109.51(19) . . ?
C40 C39 C32 113.4(2) . . ?
C51 C39 C32 114.3(2) . . ?
N2 C39 C32 99.37(18) . . ?
C50 C55 C54 121.0(2) . . ?
C50 C55 H55A 119.5 . . ?
C54 C55 H55A 119.5 . . ?
N1 C31 C30 119.8(2) . . ?
N1 C31 H31A 120.1 . . ?
C30 C31 H31A 120.1 . . ?
C13 C12 C11 116.8(2) . . ?
C13 C12 C27 121.3(2) . . ?
C11 C12 C27 121.7(2) . . ?
C28 C27 C12 128.7(2) . . ?
C28 C27 S1 110.4(2) . . ?
C12 C27 S1 120.8(2) . . ?
C32 C38 C37 118.1(2) . . ?
C32 C38 H38A 120.9 . . ?
C37 C38 H38A 120.9 . . ?
C8 C3 C4 117.9(3) . . ?
C8 C3 C2 121.8(3) . . ?
C4 C3 C2 120.3(3) . . ?
C17 C15 C16 118.3(3) . . ?
C17 C15 C1 120.6(3) . . ?
C16 C15 C1 121.1(3) . . ?
N4 C54 C55 121.9(2) . . ?
N4 C54 C53 121.5(3) . . ?
C55 C54 C53 116.6(2) . . ?
C42 C43 C44 121.1(3) . . ?
C42 C43 H43A 119.5 . . ?
C44 C43 H43A 119.5 . . ?
C14 C9 C10 116.5(3) . . ?
C14 C9 C2 122.4(2) . . ?
C10 C9 C2 120.9(2) . . ?
C13 C14 C9 122.2(3) . . ?
C13 C14 H14A 118.9 . . ?
C9 C14 H14A 118.9 . . ?
C14 C13 C12 121.4(3) . . ?
C14 C13 H13A 119.3 . . ?
C12 C13 H13A 119.3 . . ?
C1 C2 C9 124.9(3) . . ?
C1 C2 C3 119.9(2) . . ?
C9 C2 C3 115.3(2) . . ?
C29 C30 C31 127.5(3) . . ?
C29 C30 S1 110.5(2) . . ?
C31 C30 S1 121.9(2) . . ?
C52 C53 C54 121.0(3) . . ?
C52 C53 H53A 119.5 . . ?
C54 C53 H53A 119.5 . . ?
C36 C35 C34 118.0(3) . . ?
C36 C35 H35A 121.0 . . ?
C34 C35 H35A 121.0 . . ?
C22 C21 C26 117.9(3) . . ?
C22 C21 C1 121.6(3) . . ?
C26 C21 C1 120.4(3) . . ?
C2 C1 C21 125.0(3) . . ?
C2 C1 C15 119.4(3) . . ?
C21 C1 C15 115.5(2) . . ?
C38 C37 C36 120.8(3) . . ?
C38 C37 H37A 119.6 . . ?
C36 C37 H37A 119.6 . . ?
C45 C41 C40 122.6(3) . . ?
C45 C41 H41A 118.7 . . ?
C40 C41 H41A 118.7 . . ?
C30 C29 C28 113.3(3) . . ?
C30 C29 H29A 123.3 . . ?
C28 C29 H29A 123.3 . . ?
C35 C36 C37 120.9(3) . . ?
C35 C36 H36A 119.6 . . ?
C37 C36 H36A 119.6 . . ?
C27 C28 C29 113.7(3) . . ?
C27 C28 H28A 123.2 . . ?
C29 C28 H28A 123.2 . . ?
C44 N3 C46 122.1(3) . . ?
C44 N3 C48 120.5(3) . . ?
C46 N3 C48 117.4(3) . . ?
N3 C44 C43 122.3(3) . . ?
N3 C44 C45 121.2(3) . . ?
C43 C44 C45 116.5(3) . . ?
C15 C17 C18 121.0(3) . . ?
C15 C17 H17A 119.5 . . ?
C18 C17 H17A 119.5 . . ?
C25 C26 C21 120.7(4) . . ?
C25 C26 H26A 119.7 . . ?
C21 C26 H26A 119.7 . . ?
C15 C16 C20 120.3(3) . . ?
C15 C16 H16A 119.9 . . ?
C20 C16 H16A 119.9 . . ?
N4 C59 C56 113.2(3) . . ?
N4 C59 H59A 108.9 . . ?
C56 C59 H59A 108.9 . . ?
N4 C59 H59B 108.9 . . ?
C56 C59 H59B 108.9 . . ?
H59A C59 H59B 107.7 . . ?
C41 C45 C44 120.9(3) . . ?
C41 C45 H45A 119.6 . . ?
C44 C45 H45A 119.6 . . ?
C10 C11 C12 121.6(3) . . ?
C10 C11 H11A 119.2 . . ?
C12 C11 H11A 119.2 . . ?
C5 C4 C3 121.1(4) . . ?
C5 C4 H4A 119.5 . . ?
C3 C4 H4A 119.5 . . ?
C3 C8 C7 121.4(3) . . ?
C3 C8 H8A 119.3 . . ?
C7 C8 H8A 119.3 . . ?
C23 C22 C21 121.3(4) . . ?
C23 C22 H22A 119.4 . . ?
C21 C22 H22A 119.4 . . ?
C11 C10 C9 121.4(3) . . ?
C11 C10 H10A 119.3 . . ?
C9 C10 H10A 119.3 . . ?
N3 C46 C49 113.5(3) . . ?
N3 C46 H46A 108.9 . . ?
C49 C46 H46A 108.9 . . ?
N3 C46 H46B 108.9 . . ?
C49 C46 H46B 108.9 . . ?
H46A C46 H46B 107.7 . . ?
C19 C20 C16 119.4(3) . . ?
C19 C20 H20A 120.3 . . ?
C16 C20 H20A 120.3 . . ?
C19 C18 C17 120.1(4) . . ?
C19 C18 H18A 120.0 . . ?
C17 C18 H18A 120.0 . . ?
C18 C19 C20 120.8(4) . . ?
C18 C19 H19A 119.6 . . ?
C20 C19 H19A 119.6 . . ?
C5 C6 C7 120.2(4) . . ?
C5 C6 H6A 119.9 . . ?
C7 C6 H6A 119.9 . . ?
C23 C24 C25 120.4(4) . . ?
C23 C24 H24A 119.8 . . ?
C25 C24 H24A 119.8 . . ?
C6 C5 C4 120.1(4) . . ?
C6 C5 H5A 120.0 . . ?
C4 C5 H5A 120.0 . . ?
C24 C25 C26 119.7(4) . . ?
C24 C25 H25A 120.1 . . ?
C26 C25 H25A 120.1 . . ?
C24 C23 C22 120.0(4) . . ?
C24 C23 H23A 120.0 . . ?
C22 C23 H23A 120.0 . . ?
C58 C57 N4 111.7(4) . . ?
C58 C57 H57A 109.3 . . ?
N4 C57 H57A 109.3 . . ?
C58 C57 H57B 109.3 . . ?
N4 C57 H57B 109.3 . . ?
H57A C57 H57B 107.9 . . ?
C59 C56 H56A 109.5 . . ?
C59 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C59 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C6 C7 C8 119.4(4) . . ?
C6 C7 H7A 120.3 . . ?
C8 C7 H7A 120.3 . . ?
C46 C49 H49A 109.5 . . ?
C46 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C46 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C48 N3 110.0(4) . . ?
C47 C48 H48A 109.7 . . ?
N3 C48 H48A 109.7 . . ?
C47 C48 H48B 109.7 . . ?
N3 C48 H48B 109.7 . . ?
H48A C48 H48B 108.2 . . ?
C48 C47 H47A 109.5 . . ?
C48 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C48 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C62 C61 H61A 109.5 . . ?
C62 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C62 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
N5 C62 C61 163.6(14) . . ?

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
C61 H61C O2 0.96 2.53 3.381(5) 147.2 .
C59 H59A N5 0.97 2.53 3.397(7) 149.3 2_766
C31 H31A O1 0.93 2.18 2.852(3) 127.9 .
C61 H61C O2 0.96 2.53 3.381(5) 147.2 .
C59 H59A N5 0.97 2.53 3.397(7) 149.3 2_766
C31 H31A O1 0.93 2.18 2.852(3) 127.9 .
C61 H61C O2 0.96 2.53 3.381(5) 147.2 .
C59 H59A N5 0.97 2.53 3.397(7) 149.3 2_766
C31 H31A O1 0.93 2.18 2.852(3) 127.9 .

_refine_diff_density_max         0.437
_refine_diff_density_min         -0.326
_refine_diff_density_rms         0.039



_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: CH3CN'
