# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_bt
_database_code_depnum_ccdc_archive 'CCDC 1890911'
loop_
_audit_author_name
_audit_author_address
'Youming Zhang'
;shenzhen university
China
;
_audit_update_record             
;
2019-01-15 deposited with the CCDC.	2020-03-30 downloaded from the CCDC.
;
_audit_creation_date             2018-09-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C58 H62 N4 S'
_chemical_formula_sum            'C58 H62 N4 S'
_chemical_formula_weight         847.17
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.5957(9)
_cell_length_b                   11.7812(10)
_cell_length_c                   20.1419(12)
_cell_angle_alpha                78.686(6)
_cell_angle_beta                 86.684(6)
_cell_angle_gamma                77.498(7)
_cell_volume                     2406.7(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3985
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      73.3050
_cell_measurement_theta_min      4.1320
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.907
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.48973
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.169
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             908
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1195
_diffrn_reflns_av_unetI/netI     0.1394
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            16600
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.595
_diffrn_reflns_theta_min         2.237
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     13.00  64.00   1.00    1.80    --   40.98  57.00 -60.00   51
  2  ω      8.00 105.00   1.00    1.80    --   40.98  77.00-180.00   97
  3  ω    110.00 148.00   1.00    1.80    --  106.95  30.00-180.00   38
  4  ω    129.00 156.00   1.00    1.80    --  106.95 125.00 -30.00   27
  5  ω    135.00 169.00   1.00    1.80    --  106.95  45.00 120.00   34
  6  ω     81.00 107.00   1.00    1.80    --  106.95  45.00 120.00   26
  7  ω     49.00 133.00   1.00    1.80    --  106.95 -45.00  60.00   84
  8  ω     86.00 120.00   1.00    1.80    --  106.95-125.00   0.00   34
  9  ω     70.00  97.00   1.00    1.80    --  106.95 -95.00-120.00   27
 10  ω     52.00 106.00   1.00    1.80    --  106.95 -95.00-180.00   54
 11  ω     36.00 136.00   1.00    1.80    --  106.95 -61.00-150.00  100
 12  ω     47.00 135.00   1.00    3.00    --  106.95 -77.00 -30.00   88
 13  ω     46.00  84.00   1.00    1.80    --   40.98-106.00  56.00   38
 14  ω     32.00 135.00   1.00    3.00    --  106.95 -30.00 -60.00  103
 15  ω     68.00 114.00   1.00    3.00    --  106.95-125.00 150.00   46
 16  ω     25.00 158.00   1.00    3.00    --  106.95 -15.00 150.00  133
 17  ω    -66.00  33.00   1.00    1.80    --  -40.98  38.00 120.00   99
 18  ω   -106.00 -16.00   1.00    1.80    --  -40.98 -38.00 -60.00   90
 19  ω     82.00 105.00   1.00    3.00    --  106.95-125.00-150.00   23
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0104751000
_diffrn_orient_matrix_UB_12      0.1346516000
_diffrn_orient_matrix_UB_13      -0.0209139000
_diffrn_orient_matrix_UB_21      0.0332353000
_diffrn_orient_matrix_UB_22      0.0055682000
_diffrn_orient_matrix_UB_23      0.0725889000
_diffrn_orient_matrix_UB_31      0.1448110000
_diffrn_orient_matrix_UB_32      -0.0209260000
_diffrn_orient_matrix_UB_33      -0.0194640000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5859
_reflns_number_total             9394
_reflns_odcompleteness_completeness 99.77
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.711
_refine_diff_density_min         -0.432
_refine_diff_density_rms         0.111
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     580
_refine_ls_number_reflns         9394
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1100
_refine_ls_R_factor_gt           0.0894
_refine_ls_restrained_S_all      1.054
_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)+(0.1453P)²+4.0483P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2064
_refine_ls_wR_factor_ref         0.2447
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C12(H12), C30(H30), C26(H26), C27(H27), C8(H8), C21(H21), C32(H32), C29(H29),
 C20(H20), C24(H24), C33(H33), C2(H2), C41(H41), C23(H23), C35(H35), C36(H36),
 C42(H42), C11(H11), C3(H3), C15(H15), C39(H39), C9(H9), C38(H38), C18(H18),
 C14(H14), C17(H17)
2.b Idealised Me refined as rotating group:
 C50(H50A,H50B,H50C), C44(H44A,H44B,H44C), C54(H54A,H54B,H54C), C53(H53A,H53B,
 H53C), C45(H45A,H45B,H45C), C52(H52A,H52B,H52C), C46(H46A,H46B,H46C), C49(H49A,
 H49B,H49C), C58(H58A,H58B,H58C), C56(H56A,H56B,H56C), C57(H57A,H57B,H57C),
 C48(H48A,H48B,H48C)
;
_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
S1 S 0.37738(12) 0.80098(11) 0.44527(6) 0.0314(3) Uani 1 1 d . . . . .
N1 N -0.0538(4) 0.3904(3) 0.32035(19) 0.0268(8) Uani 1 1 d . . . . .
N4 N 0.6842(4) 0.6369(4) 0.8251(2) 0.0301(9) Uani 1 1 d . . . . .
C7 C 0.5114(4) 0.5779(4) 0.6541(2) 0.0231(9) Uani 1 1 d . . . . .
C25 C 0.1975(4) 0.4790(4) 0.4495(2) 0.0246(9) Uani 1 1 d . . . . .
C5 C 0.4027(4) 0.6385(4) 0.5379(2) 0.0254(9) Uani 1 1 d . . . . .
C12 C 0.4914(4) 0.6898(4) 0.6701(2) 0.0249(9) Uani 1 1 d . . . . .
H12 H 0.439353 0.753207 0.642457 0.030 Uiso 1 1 calc R . . . .
C28 C 0.0312(4) 0.4200(4) 0.3633(2) 0.0266(10) Uani 1 1 d . . . . .
C30 C 0.0943(4) 0.5632(4) 0.4187(2) 0.0282(10) Uani 1 1 d . . . . .
H30 H 0.080446 0.640185 0.426452 0.034 Uiso 1 1 calc R . . . .
C26 C 0.2176(4) 0.3647(4) 0.4349(2) 0.0250(9) Uani 1 1 d . . . . .
H26 H 0.286671 0.307013 0.454439 0.030 Uiso 1 1 calc R . . . .
C6 C 0.3235(4) 0.6147(4) 0.4884(2) 0.0249(9) Uani 1 1 d . . . . .
N2 N 0.3010(4) 0.7018(4) 0.4338(2) 0.0313(9) Uani 1 1 d . . . . .
C27 C 0.1368(4) 0.3362(4) 0.3921(2) 0.0248(9) Uani 1 1 d . . . . .
H27 H 0.153191 0.260269 0.382540 0.030 Uiso 1 1 calc R . . . .
C8 C 0.5937(4) 0.4859(4) 0.6948(2) 0.0257(9) Uani 1 1 d . . . . .
H8 H 0.610214 0.410474 0.684426 0.031 Uiso 1 1 calc R . . . .
C1 C 0.2797(4) 0.5056(4) 0.4983(2) 0.0247(9) Uani 1 1 d . . . . .
C21 C 0.8395(4) 0.4549(5) 0.9829(2) 0.0301(10) Uani 1 1 d . . . . .
H21 H 0.912510 0.449830 1.007704 0.036 Uiso 1 1 calc R . . . .
N3 N 0.4405(4) 0.7417(4) 0.5185(2) 0.0294(9) Uani 1 1 d . . . . .
C32 C -0.2385(5) 0.5074(4) 0.2512(2) 0.0299(10) Uani 1 1 d . . . . .
H32 H -0.294075 0.466479 0.278591 0.036 Uiso 1 1 calc R . . . .
C29 C 0.0112(4) 0.5346(4) 0.3765(2) 0.0277(10) Uani 1 1 d . . . . .
H29 H -0.058008 0.592182 0.357022 0.033 Uiso 1 1 calc R . . . .
C34 C -0.2080(4) 0.6609(4) 0.1554(2) 0.0268(10) Uani 1 1 d . . . . .
C20 C 0.8155(4) 0.5404(4) 0.9241(2) 0.0276(10) Uani 1 1 d . . . . .
H20 H 0.871723 0.591649 0.910914 0.033 Uiso 1 1 calc R . . . .
C24 C 0.6241(5) 0.4739(4) 0.9081(2) 0.0287(10) Uani 1 1 d . . . . .
H24 H 0.550387 0.479621 0.883680 0.034 Uiso 1 1 calc R . . . .
C33 C -0.2869(4) 0.5970(4) 0.1991(2) 0.0276(10) Uani 1 1 d . . . . .
H33 H -0.375717 0.616384 0.192444 0.033 Uiso 1 1 calc R . . . .
C2 C 0.3215(4) 0.4258(4) 0.5558(2) 0.0249(9) Uani 1 1 d . . . . .
H2 H 0.297993 0.352626 0.563210 0.030 Uiso 1 1 calc R . . . .
C31 C -0.1060(4) 0.4772(4) 0.2634(2) 0.0248(9) Uani 1 1 d . . . . .
C41 C -0.1865(5) 0.1295(4) 0.3066(2) 0.0295(10) Uani 1 1 d . . . . .
H41 H -0.215915 0.099229 0.272509 0.035 Uiso 1 1 calc R . . . .
C23 C 0.6485(4) 0.3909(4) 0.9662(2) 0.0284(10) Uani 1 1 d . . . . .
H23 H 0.590303 0.341813 0.980147 0.034 Uiso 1 1 calc R . . . .
C35 C -0.0755(4) 0.6259(4) 0.1669(2) 0.0292(10) Uani 1 1 d . . . . .
H35 H -0.019208 0.664100 0.138293 0.035 Uiso 1 1 calc R . . . .
C36 C -0.0256(5) 0.5363(4) 0.2196(2) 0.0293(10) Uani 1 1 d . . . . .
H36 H 0.063286 0.515171 0.225677 0.035 Uiso 1 1 calc R . . . .
C19 C 0.7079(4) 0.5503(4) 0.8848(2) 0.0248(9) Uani 1 1 d . . . . .
C40 C -0.1872(4) 0.0679(4) 0.3728(2) 0.0289(10) Uani 1 1 d . . . . .
C42 C -0.1436(4) 0.2338(4) 0.2898(2) 0.0275(10) Uani 1 1 d . . . . .
H42 H -0.143883 0.271792 0.244726 0.033 Uiso 1 1 calc R . . . .
C10 C 0.6279(4) 0.6158(4) 0.7676(2) 0.0241(9) Uani 1 1 d . . . . .
C11 C 0.5471(4) 0.7094(4) 0.7262(2) 0.0273(10) Uani 1 1 d . . . . .
H11 H 0.530825 0.784903 0.736354 0.033 Uiso 1 1 calc R . . . .
C3 C 0.3991(4) 0.4492(4) 0.6049(2) 0.0262(10) Uani 1 1 d . . . . .
H3 H 0.423272 0.390651 0.642794 0.031 Uiso 1 1 calc R . . . .
C50 C -0.1137(5) -0.1471(5) 0.4182(3) 0.0401(12) Uani 1 1 d . . . . .
H50A H -0.049346 -0.151785 0.382733 0.060 Uiso 1 1 calc GR . . . .
H50B H -0.139618 -0.221734 0.430970 0.060 Uiso 1 1 calc GR . . . .
H50C H -0.078381 -0.128810 0.456715 0.060 Uiso 1 1 calc GR . . . .
C15 C 0.8319(5) 0.8968(4) 0.7642(2) 0.0305(10) Uani 1 1 d . . . . .
H15 H 0.884972 0.922396 0.728532 0.037 Uiso 1 1 calc R . . . .
C43 C -0.2678(5) 0.7667(4) 0.1016(2) 0.0316(10) Uani 1 1 d . . . . .
C39 C -0.1432(4) 0.1185(4) 0.4221(2) 0.0294(10) Uani 1 1 d . . . . .
H39 H -0.141745 0.079398 0.466950 0.035 Uiso 1 1 calc R . . . .
C55 C 0.8197(5) 1.0926(4) 0.8015(3) 0.0334(11) Uani 1 1 d . . . . .
C44 C -0.3705(5) 0.7355(5) 0.0621(3) 0.0378(12) Uani 1 1 d . . . . .
H44A H -0.331126 0.671878 0.039361 0.057 Uiso 1 1 calc GR . . . .
H44B H -0.407999 0.803490 0.029233 0.057 Uiso 1 1 calc GR . . . .
H44C H -0.436704 0.711499 0.092753 0.057 Uiso 1 1 calc GR . . . .
C9 C 0.6512(4) 0.5047(4) 0.7503(2) 0.0277(10) Uani 1 1 d . . . . .
H9 H 0.706527 0.441820 0.776530 0.033 Uiso 1 1 calc R . . . .
C54 C 0.9107(4) 0.2750(5) 1.1026(2) 0.0304(10) Uani 1 1 d . . . . .
H54A H 0.905974 0.347000 1.118991 0.046 Uiso 1 1 calc GR . . . .
H54B H 0.980602 0.265770 1.070217 0.046 Uiso 1 1 calc GR . . . .
H54C H 0.925357 0.209036 1.139739 0.046 Uiso 1 1 calc GR . . . .
C4 C 0.4400(4) 0.5536(4) 0.5992(2) 0.0243(9) Uani 1 1 d . . . . .
C38 C -0.1015(5) 0.2250(4) 0.4064(2) 0.0306(10) Uani 1 1 d . . . . .
H38 H -0.074986 0.256750 0.440726 0.037 Uiso 1 1 calc R . . . .
C53 C 0.6733(5) 0.3003(5) 1.1208(3) 0.0368(12) Uani 1 1 d . . . . .
H53A H 0.684803 0.234571 1.158170 0.055 Uiso 1 1 calc GR . . . .
H53B H 0.592468 0.307228 1.099570 0.055 Uiso 1 1 calc GR . . . .
H53C H 0.673171 0.371729 1.136997 0.055 Uiso 1 1 calc GR . . . .
C37 C -0.0995(4) 0.2842(4) 0.3392(2) 0.0245(9) Uani 1 1 d . . . . .
C45 C -0.1666(6) 0.8078(5) 0.0508(3) 0.0446(14) Uani 1 1 d . . . . .
H45A H -0.106880 0.837206 0.073605 0.067 Uiso 1 1 calc GR . . . .
H45B H -0.208627 0.869584 0.015771 0.067 Uiso 1 1 calc GR . . . .
H45C H -0.120692 0.742356 0.031241 0.067 Uiso 1 1 calc GR . . . .
C18 C 0.6693(5) 0.8209(5) 0.8669(2) 0.0343(11) Uani 1 1 d . . . . .
H18 H 0.614113 0.795943 0.901709 0.041 Uiso 1 1 calc R . . . .
C52 C 0.7911(6) 0.1590(5) 1.0495(3) 0.0421(13) Uani 1 1 d . . . . .
H52A H 0.858109 0.145915 1.016006 0.063 Uiso 1 1 calc GR . . . .
H52B H 0.709604 0.157784 1.031461 0.063 Uiso 1 1 calc GR . . . .
H52C H 0.809503 0.097721 1.088942 0.063 Uiso 1 1 calc GR . . . .
C46 C -0.3314(5) 0.8685(5) 0.1376(3) 0.0396(12) Uani 1 1 d . . . . .
H46A H -0.393969 0.842781 0.170270 0.059 Uiso 1 1 calc GR . . . .
H46B H -0.373644 0.934569 0.104926 0.059 Uiso 1 1 calc GR . . . .
H46C H -0.266563 0.891831 0.160164 0.059 Uiso 1 1 calc GR . . . .
C51 C 0.7848(5) 0.2800(4) 1.0690(2) 0.0283(10) Uani 1 1 d . . . . .
C14 C 0.8034(5) 0.7869(4) 0.7706(2) 0.0293(10) Uani 1 1 d . . . . .
H14 H 0.840721 0.737639 0.740702 0.035 Uiso 1 1 calc R . . . .
C16 C 0.7832(5) 0.9713(4) 0.8100(2) 0.0276(10) Uani 1 1 d . . . . .
C13 C 0.7189(4) 0.7484(4) 0.8214(2) 0.0269(10) Uani 1 1 d . . . . .
C22 C 0.7580(4) 0.3767(4) 1.0058(2) 0.0248(9) Uani 1 1 d . . . . .
C47 C -0.2312(5) -0.0500(4) 0.3931(3) 0.0335(11) Uani 1 1 d . . . . .
C49 C -0.3338(5) -0.0438(5) 0.4489(3) 0.0389(12) Uani 1 1 d . . . . .
H49A H -0.297544 -0.031141 0.488790 0.058 Uiso 1 1 calc GR . . . .
H49B H -0.363604 -0.116714 0.459007 0.058 Uiso 1 1 calc GR . . . .
H49C H -0.405013 0.020530 0.434217 0.058 Uiso 1 1 calc GR . . . .
C58 C 0.7555(7) 1.1635(5) 0.8543(3) 0.0502(15) Uani 1 1 d . . . . .
H58A H 0.663270 1.176225 0.851183 0.075 Uiso 1 1 calc GR . . . .
H58B H 0.780985 1.238466 0.846511 0.075 Uiso 1 1 calc GR . . . .
H58C H 0.781744 1.120547 0.898683 0.075 Uiso 1 1 calc GR . . . .
C17 C 0.7010(5) 0.9302(4) 0.8613(2) 0.0325(11) Uani 1 1 d . . . . .
H17 H 0.666518 0.977574 0.892506 0.039 Uiso 1 1 calc R . . . .
C56 C 0.7795(6) 1.1642(5) 0.7311(3) 0.0465(14) Uani 1 1 d . . . . .
H56A H 0.820869 1.121152 0.697129 0.070 Uiso 1 1 calc GR . . . .
H56B H 0.805179 1.238996 0.724765 0.070 Uiso 1 1 calc GR . . . .
H56C H 0.687402 1.177403 0.727161 0.070 Uiso 1 1 calc GR . . . .
C57 C 0.9665(6) 1.0759(5) 0.8063(4) 0.0522(16) Uani 1 1 d . . . . .
H57A H 0.993859 1.032071 0.850363 0.078 Uiso 1 1 calc GR . . . .
H57B H 0.989438 1.151891 0.799378 0.078 Uiso 1 1 calc GR . . . .
H57C H 1.008293 1.033174 0.772351 0.078 Uiso 1 1 calc GR . . . .
C48 C -0.2885(6) -0.0833(5) 0.3330(3) 0.0479(15) Uani 1 1 d . . . . .
H48A H -0.363367 -0.023936 0.317206 0.072 Uiso 1 1 calc GR . . . .
H48B H -0.312734 -0.158467 0.347131 0.072 Uiso 1 1 calc GR . . . .
H48C H -0.225147 -0.088403 0.297026 0.072 Uiso 1 1 calc GR . . . .


_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 N2 1.615(4) . ?
S1 N3 1.618(4) . ?
N1 C28 1.423(6) . ?
N1 C31 1.426(6) . ?
N1 C37 1.414(6) . ?
N4 C19 1.410(6) . ?
N4 C10 1.420(6) . ?
N4 C13 1.426(6) . ?
C7 C12 1.388(6) . ?
C7 C8 1.390(7) . ?
C7 C4 1.480(6) . ?
C25 C30 1.389(7) . ?
C25 C26 1.402(6) . ?
C25 C1 1.470(6) . ?
C5 C6 1.443(6) . ?
C5 N3 1.342(6) . ?
C5 C4 1.442(7) . ?
C12 C11 1.385(6) . ?
C28 C27 1.391(7) . ?
C28 C29 1.396(6) . ?
C30 C29 1.392(6) . ?
C26 C27 1.383(6) . ?
C6 N2 1.342(6) . ?
C6 C1 1.434(6) . ?
C8 C9 1.381(6) . ?
C1 C2 1.369(7) . ?
C21 C20 1.391(7) . ?
C21 C22 1.392(6) . ?
C32 C33 1.368(7) . ?
C32 C31 1.396(7) . ?
C34 C33 1.404(6) . ?
C34 C35 1.394(7) . ?
C34 C43 1.528(7) . ?
C20 C19 1.397(6) . ?
C24 C23 1.367(7) . ?
C24 C19 1.397(6) . ?
C2 C3 1.424(6) . ?
C31 C36 1.385(6) . ?
C41 C40 1.388(7) . ?
C41 C42 1.376(7) . ?
C23 C22 1.408(6) . ?
C35 C36 1.380(7) . ?
C40 C39 1.401(7) . ?
C40 C47 1.533(7) . ?
C42 C37 1.401(6) . ?
C10 C11 1.399(7) . ?
C10 C9 1.388(6) . ?
C3 C4 1.373(6) . ?
C50 C47 1.531(7) . ?
C15 C14 1.374(7) . ?
C15 C16 1.398(6) . ?
C43 C44 1.531(7) . ?
C43 C45 1.528(7) . ?
C43 C46 1.533(7) . ?
C39 C38 1.392(7) . ?
C55 C16 1.535(6) . ?
C55 C58 1.521(7) . ?
C55 C56 1.533(8) . ?
C55 C57 1.532(8) . ?
C54 C51 1.515(6) . ?
C38 C37 1.398(7) . ?
C53 C51 1.541(7) . ?
C18 C13 1.380(7) . ?
C18 C17 1.382(7) . ?
C52 C51 1.538(7) . ?
C51 C22 1.527(7) . ?
C14 C13 1.393(7) . ?
C16 C17 1.393(7) . ?
C47 C49 1.518(7) . ?
C47 C48 1.538(7) . ?

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
N2 S1 N3 100.9(2) . . ?
C28 N1 C31 118.4(4) . . ?
C37 N1 C28 120.3(4) . . ?
C37 N1 C31 120.6(4) . . ?
C19 N4 C10 121.7(4) . . ?
C19 N4 C13 119.8(4) . . ?
C10 N4 C13 118.5(4) . . ?
C12 C7 C8 117.9(4) . . ?
C12 C7 C4 121.8(4) . . ?
C8 C7 C4 120.2(4) . . ?
C30 C25 C26 117.7(4) . . ?
C30 C25 C1 121.9(4) . . ?
C26 C25 C1 120.4(4) . . ?
N3 C5 C6 112.9(4) . . ?
N3 C5 C4 125.8(4) . . ?
C4 C5 C6 121.2(4) . . ?
C11 C12 C7 121.5(4) . . ?
C27 C28 N1 120.9(4) . . ?
C27 C28 C29 118.6(4) . . ?
C29 C28 N1 120.5(4) . . ?
C25 C30 C29 121.4(4) . . ?
C27 C26 C25 121.2(4) . . ?
N2 C6 C5 113.2(4) . . ?
N2 C6 C1 125.6(4) . . ?
C1 C6 C5 121.2(4) . . ?
C6 N2 S1 106.4(3) . . ?
C26 C27 C28 120.7(4) . . ?
C9 C8 C7 121.1(4) . . ?
C6 C1 C25 122.7(4) . . ?
C2 C1 C25 121.7(4) . . ?
C2 C1 C6 115.6(4) . . ?
C20 C21 C22 122.3(4) . . ?
C5 N3 S1 106.5(3) . . ?
C33 C32 C31 120.3(5) . . ?
C30 C29 C28 120.3(4) . . ?
C33 C34 C43 120.5(4) . . ?
C35 C34 C33 116.0(4) . . ?
C35 C34 C43 123.4(4) . . ?
C21 C20 C19 120.9(4) . . ?
C23 C24 C19 121.1(4) . . ?
C32 C33 C34 122.6(4) . . ?
C1 C2 C3 123.3(4) . . ?
C32 C31 N1 121.5(4) . . ?
C36 C31 N1 120.3(4) . . ?
C36 C31 C32 118.1(4) . . ?
C42 C41 C40 122.1(4) . . ?
C24 C23 C22 122.8(4) . . ?
C36 C35 C34 121.8(4) . . ?
C35 C36 C31 121.0(4) . . ?
C20 C19 N4 120.7(4) . . ?
C20 C19 C24 117.3(4) . . ?
C24 C19 N4 122.0(4) . . ?
C41 C40 C39 116.3(4) . . ?
C41 C40 C47 123.5(4) . . ?
C39 C40 C47 120.1(4) . . ?
C41 C42 C37 121.4(4) . . ?
C11 C10 N4 119.6(4) . . ?
C9 C10 N4 122.1(4) . . ?
C9 C10 C11 118.2(4) . . ?
C12 C11 C10 120.2(4) . . ?
C4 C3 C2 123.5(4) . . ?
C14 C15 C16 121.7(5) . . ?
C34 C43 C44 110.8(4) . . ?
C34 C43 C46 108.1(4) . . ?
C44 C43 C46 109.1(4) . . ?
C45 C43 C34 111.9(4) . . ?
C45 C43 C44 107.8(4) . . ?
C45 C43 C46 109.0(4) . . ?
C38 C39 C40 122.6(5) . . ?
C58 C55 C16 112.9(4) . . ?
C58 C55 C56 108.6(5) . . ?
C58 C55 C57 108.6(5) . . ?
C56 C55 C16 109.1(4) . . ?
C57 C55 C16 109.6(4) . . ?
C57 C55 C56 107.9(5) . . ?
C8 C9 C10 121.1(4) . . ?
C5 C4 C7 123.2(4) . . ?
C3 C4 C7 121.6(4) . . ?
C3 C4 C5 115.1(4) . . ?
C39 C38 C37 119.9(4) . . ?
C42 C37 N1 120.2(4) . . ?
C38 C37 N1 122.2(4) . . ?
C38 C37 C42 117.6(4) . . ?
C13 C18 C17 120.5(5) . . ?
C54 C51 C53 108.6(4) . . ?
C54 C51 C52 107.9(4) . . ?
C54 C51 C22 113.3(4) . . ?
C52 C51 C53 108.2(4) . . ?
C22 C51 C53 109.4(4) . . ?
C22 C51 C52 109.2(4) . . ?
C15 C14 C13 120.6(4) . . ?
C15 C16 C55 119.8(4) . . ?
C17 C16 C15 116.8(4) . . ?
C17 C16 C55 123.5(4) . . ?
C18 C13 N4 121.3(4) . . ?
C18 C13 C14 118.6(4) . . ?
C14 C13 N4 120.1(4) . . ?
C21 C22 C23 115.6(4) . . ?
C21 C22 C51 123.1(4) . . ?
C23 C22 C51 121.3(4) . . ?
C40 C47 C48 111.7(4) . . ?
C50 C47 C40 108.5(4) . . ?
C50 C47 C48 108.5(4) . . ?
C49 C47 C40 110.8(4) . . ?
C49 C47 C50 109.5(4) . . ?
C49 C47 C48 107.8(5) . . ?
C18 C17 C16 121.8(4) . . ?

_olex2_date_sample_data_collection 2018-09-03
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.688
_oxdiff_exptl_absorpt_empirical_full_min 0.313
####################################################################### 
# 
# 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_2metpa-bt
_database_code_depnum_ccdc_archive 'CCDC 1890912'
loop_
_audit_author_name
_audit_author_address
'Youming Zhang'
;shenzhen university
China
;
_audit_update_record             
;
2019-01-15 deposited with the CCDC.	2020-03-30 downloaded from the CCDC.
;
_audit_creation_date             2018-09-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C60 H66 N4 S'
_chemical_formula_sum            'C60 H66 N4 S'
_chemical_formula_weight         875.22
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.6469(4)
_cell_length_b                   13.3025(5)
_cell_length_c                   18.9893(7)
_cell_angle_alpha                107.170(3)
_cell_angle_beta                 93.133(3)
_cell_angle_gamma                90.910(3)
_cell_volume                     2564.31(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7847
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      72.8810
_cell_measurement_theta_min      2.4270
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.866
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61372
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.134
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             940
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0459
_diffrn_reflns_av_unetI/netI     0.0546
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            17404
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.943
_diffrn_reflns_theta_min         2.440
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -67.00  30.00   1.00    1.00    --  -40.98  19.00 120.00   97
  2  ω    -41.00  -7.00   1.00    1.00    --  -40.98 125.00  90.00   34
  3  ω   -115.00 -18.00   1.00    1.00    --  -40.98 -38.00 -60.00   97
  4  ω     23.00  96.00   1.00    1.00    --   40.98-125.00 -90.00   73
  5  ω     75.00 121.00   1.00    1.50    --  106.95-125.00  30.00   46
  6  ω     43.00  87.00   1.00    1.00    --   40.98-125.00 150.00   44
  7  ω     33.00 118.00   1.00    1.50    --  106.95 -77.00  30.00   85
  8  ω     58.00 166.00   1.00    1.50    --  106.95  15.00   0.00  108
  9  ω    106.00 139.00   1.00    1.50    --  106.95  30.00 -90.00   33
 10  ω     95.00 178.00   1.00    1.50    --  106.95  45.00  30.00   83
 11  ω    138.00 172.00   1.00    1.50    --  106.95 125.00 -90.00   34
 12  ω    104.00 134.00   1.00    1.50    --  106.95 125.00-180.00   30
 13  ω     31.00 135.00   1.00    1.50    --  106.95 -30.00  30.00  104
 14  ω     34.00 121.00   1.00    1.50    --  106.95-125.00-120.00   87
 15  ω     35.00 136.00   1.00    1.50    --  106.95 -61.00-120.00  101
 16  ω     25.00 102.00   1.00    1.50    --  106.95 -95.00-120.00   77
 17  ω    -86.00 -69.00   1.00    1.00    --  -40.98-160.00  95.00   17
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0083491000
_diffrn_orient_matrix_UB_12      -0.1205326000
_diffrn_orient_matrix_UB_13      -0.0298095000
_diffrn_orient_matrix_UB_21      0.0339712000
_diffrn_orient_matrix_UB_22      -0.0048891000
_diffrn_orient_matrix_UB_23      0.0788028000
_diffrn_orient_matrix_UB_31      -0.1407112000
_diffrn_orient_matrix_UB_32      -0.0125255000
_diffrn_orient_matrix_UB_33      0.0118112000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8106
_reflns_number_total             10025
_reflns_odcompleteness_completeness 99.87
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.558
_refine_diff_density_min         -0.712
_refine_diff_density_rms         0.094
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     600
_refine_ls_number_reflns         10025
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0860
_refine_ls_R_factor_gt           0.0746
_refine_ls_restrained_S_all      1.054
_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)+(0.1386P)²+0.9025P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2081
_refine_ls_wR_factor_ref         0.2246
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C8(H8), C36(H36), C11(H11), C39(H39), C9(H9), C25(H25), C3(H3), C4(H4),
 C16(H16), C38(H38), C19(H19), C42(H42), C24(H24), C45(H45), C56(H56), C53(H53),
  C15(H15), C55(H55), C46(H46), C18(H18), C52(H52), C43(H43), C21(H21), C22(H22)
2.b Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C40(H40A,H40B,H40C), C28(H28A,H28B,H28C), C30(H30A,H30B,
 H30C), C27(H27A,H27B,H27C), C59(H59A,H59B,H59C), C29(H29A,H29B,H29C), C32(H32A,
 H32B,H32C), C60(H60A,H60B,H60C), C58(H58A,H58B,H58C), C33(H33A,H33B,H33C),
 C48(H48A,H48B,H48C), C50(H50A,H50B,H50C), C49(H49A,H49B,H49C)
;
_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
S1 S 0.55402(5) 0.41012(5) 0.64965(3) 0.02981(17) Uani 1 1 d . . . . .
N1 N 1.00380(18) 0.22279(15) 0.29321(11) 0.0259(4) Uani 1 1 d . . . . .
N4 N 0.3529(2) 0.99920(16) 0.82830(11) 0.0291(4) Uani 1 1 d . . . . .
N3 N 0.52533(18) 0.53320(17) 0.66679(12) 0.0286(4) Uani 1 1 d . . . . .
N2 N 0.64334(19) 0.39210(16) 0.58082(12) 0.0291(4) Uani 1 1 d . . . . .
C10 C 0.9316(2) 0.28860(17) 0.34875(13) 0.0244(5) Uani 1 1 d . . . . .
C35 C 0.4479(2) 0.83463(18) 0.64430(13) 0.0257(5) Uani 1 1 d . . . . .
C8 C 0.7620(2) 0.40758(18) 0.38133(13) 0.0258(5) Uani 1 1 d . . . . .
H8 H 0.694291 0.441689 0.366784 0.031 Uiso 1 1 calc R . . . .
C12 C 0.8960(2) 0.37427(17) 0.47829(13) 0.0244(5) Uani 1 1 d . . . . .
C7 C 0.7928(2) 0.42584(18) 0.45674(13) 0.0245(5) Uani 1 1 d . . . . .
C36 C 0.3955(2) 0.91419(18) 0.69904(13) 0.0256(5) Uani 1 1 d . . . . .
H36 H 0.347356 0.963657 0.685058 0.031 Uiso 1 1 calc R . . . .
C11 C 0.9621(2) 0.30575(18) 0.42350(13) 0.0245(5) Uani 1 1 d . . . . .
H11 H 1.029043 0.270336 0.437572 0.029 Uiso 1 1 calc R . . . .
C37 C 0.4123(2) 0.92246(18) 0.77341(13) 0.0257(5) Uani 1 1 d . . . . .
C34 C 0.5211(2) 0.75897(18) 0.66464(13) 0.0247(5) Uani 1 1 d . . . . .
C39 C 0.5377(2) 0.76803(18) 0.73972(13) 0.0257(5) Uani 1 1 d . . . . .
H39 H 0.585081 0.718403 0.753997 0.031 Uiso 1 1 calc R . . . .
C5 C 0.7214(2) 0.50654(18) 0.50993(13) 0.0244(5) Uani 1 1 d . . . . .
C1 C 0.58555(19) 0.56837(18) 0.61690(13) 0.0233(4) Uani 1 1 d . . . . .
C9 C 0.8295(2) 0.34023(18) 0.32776(13) 0.0264(5) Uani 1 1 d . . . . .
H9 H 0.806948 0.329404 0.278008 0.032 Uiso 1 1 calc R . . . .
C2 C 0.5829(2) 0.67298(18) 0.61088(13) 0.0236(4) Uani 1 1 d . . . . .
C25 C 1.1846(2) 0.11550(19) 0.30676(13) 0.0264(5) Uani 1 1 d . . . . .
H25 H 1.238026 0.161580 0.293170 0.032 Uiso 1 1 calc R . . . .
C20 C 1.0559(2) 0.13270(18) 0.30856(13) 0.0254(5) Uani 1 1 d . . . . .
C41 C 0.3072(2) 0.96552(18) 0.88753(13) 0.0267(5) Uani 1 1 d . . . . .
C3 C 0.6487(2) 0.68802(19) 0.55370(14) 0.0273(5) Uani 1 1 d . . . . .
H3 H 0.650026 0.754615 0.547179 0.033 Uiso 1 1 calc R . . . .
C4 C 0.7142(2) 0.60763(19) 0.50463(14) 0.0281(5) Uani 1 1 d . . . . .
H4 H 0.754502 0.623741 0.466880 0.034 Uiso 1 1 calc R . . . .
C16 C 1.1781(2) 0.41820(19) 0.22566(14) 0.0278(5) Uani 1 1 d . . . . .
H16 H 1.204253 0.488715 0.242875 0.033 Uiso 1 1 calc R . . . .
C6 C 0.6536(2) 0.48640(18) 0.56744(13) 0.0242(5) Uani 1 1 d . . . . .
C38 C 0.4867(2) 0.84762(19) 0.79355(13) 0.0279(5) Uani 1 1 d . . . . .
H38 H 0.501438 0.851871 0.843087 0.034 Uiso 1 1 calc R . . . .
C19 C 1.0961(2) 0.20998(19) 0.17636(13) 0.0293(5) Uani 1 1 d . . . . .
H19 H 1.068021 0.139951 0.158888 0.035 Uiso 1 1 calc R . . . .
C42 C 0.3456(2) 1.01741(19) 0.96022(14) 0.0300(5) Uani 1 1 d . . . . .
H42 H 0.394149 1.079510 0.971585 0.036 Uiso 1 1 calc R . . . .
C13 C 0.9451(2) 0.39831(19) 0.55756(13) 0.0271(5) Uani 1 1 d . . . . .
H13A H 0.983433 0.467788 0.573825 0.041 Uiso 1 1 calc GR . . . .
H13B H 1.006478 0.347917 0.561681 0.041 Uiso 1 1 calc GR . . . .
H13C H 0.876775 0.394571 0.587740 0.041 Uiso 1 1 calc GR . . . .
C44 C 0.2401(2) 0.88276(19) 1.00088(14) 0.0274(5) Uani 1 1 d . . . . .
C51 C 0.3146(2) 1.09596(18) 0.81914(13) 0.0269(5) Uani 1 1 d . . . . .
C24 C 1.2331(2) 0.02975(19) 0.32521(13) 0.0271(5) Uani 1 1 d . . . . .
H24 H 1.319220 0.019391 0.323353 0.033 Uiso 1 1 calc R . . . .
C23 C 1.1579(2) -0.04095(18) 0.34628(14) 0.0280(5) Uani 1 1 d . . . . .
C45 C 0.1983(2) 0.8350(2) 0.92794(14) 0.0324(5) Uani 1 1 d . . . . .
H45 H 0.147868 0.773876 0.916311 0.039 Uiso 1 1 calc R . . . .
C17 C 1.2062(2) 0.35934(19) 0.15505(13) 0.0269(5) Uani 1 1 d . . . . .
C54 C 0.2402(2) 1.29454(19) 0.80620(13) 0.0276(5) Uani 1 1 d . . . . .
C56 C 0.2017(2) 1.13831(19) 0.84492(14) 0.0301(5) Uani 1 1 d . . . . .
H56 H 0.149252 1.101204 0.866739 0.036 Uiso 1 1 calc R . . . .
C53 C 0.3531(2) 1.2497(2) 0.77944(14) 0.0296(5) Uani 1 1 d . . . . .
H53 H 0.404924 1.286008 0.756664 0.036 Uiso 1 1 calc R . . . .
C14 C 1.0700(2) 0.27009(18) 0.24728(13) 0.0247(5) Uani 1 1 d . . . . .
C15 C 1.1117(2) 0.37437(19) 0.27145(13) 0.0277(5) Uani 1 1 d . . . . .
H15 H 1.095325 0.415672 0.318651 0.033 Uiso 1 1 calc R . . . .
C55 C 0.1660(2) 1.2356(2) 0.83856(14) 0.0306(5) Uani 1 1 d . . . . .
H55 H 0.089953 1.262030 0.856552 0.037 Uiso 1 1 calc R . . . .
C46 C 0.2302(2) 0.8763(2) 0.87190(14) 0.0327(5) Uani 1 1 d . . . . .
H46 H 0.199406 0.843622 0.823591 0.039 Uiso 1 1 calc R . . . .
C47 C 0.2140(2) 0.8355(2) 1.06346(15) 0.0330(5) Uani 1 1 d . . . . .
C31 C 1.2817(2) 0.4042(2) 0.10409(14) 0.0328(5) Uani 1 1 d . . . . .
C18 C 1.1636(2) 0.2539(2) 0.13159(13) 0.0299(5) Uani 1 1 d . . . . .
H18 H 1.180991 0.212168 0.084711 0.036 Uiso 1 1 calc R . . . .
C52 C 0.3899(2) 1.1537(2) 0.78579(13) 0.0290(5) Uani 1 1 d . . . . .
H52 H 0.465714 1.126977 0.767632 0.035 Uiso 1 1 calc R . . . .
C43 C 0.3116(2) 0.9767(2) 1.01613(14) 0.0303(5) Uani 1 1 d . . . . .
H43 H 0.336998 1.012684 1.064844 0.036 Uiso 1 1 calc R . . . .
C26 C 1.2094(2) -0.13598(19) 0.36659(14) 0.0306(5) Uani 1 1 d . . . . .
C40 C 0.4187(3) 0.8322(2) 0.56537(14) 0.0374(6) Uani 1 1 d . . . . .
H40A H 0.340489 0.865713 0.561555 0.056 Uiso 1 1 calc GR . . . .
H40B H 0.412228 0.760522 0.534529 0.056 Uiso 1 1 calc GR . . . .
H40C H 0.484876 0.868975 0.549671 0.056 Uiso 1 1 calc GR . . . .
C28 C 1.3532(2) -0.1274(2) 0.38107(17) 0.0376(6) Uani 1 1 d . . . . .
H28A H 1.391835 -0.125418 0.336985 0.056 Uiso 1 1 calc GR . . . .
H28B H 1.381464 -0.187280 0.395174 0.056 Uiso 1 1 calc GR . . . .
H28C H 1.375967 -0.064175 0.420100 0.056 Uiso 1 1 calc GR . . . .
C21 C 0.9785(2) 0.0613(2) 0.32739(17) 0.0372(6) Uani 1 1 d . . . . .
H21 H 0.892068 0.070346 0.327406 0.045 Uiso 1 1 calc R . . . .
C57 C 0.2029(2) 1.4017(2) 0.79814(15) 0.0323(5) Uani 1 1 d . . . . .
C22 C 1.0285(2) -0.0232(2) 0.34616(18) 0.0391(6) Uani 1 1 d . . . . .
H22 H 0.974709 -0.069713 0.359092 0.047 Uiso 1 1 calc R . . . .
C30 C 1.3163(3) 0.5210(2) 0.13827(16) 0.0388(6) Uani 1 1 d . . . . .
H30A H 1.240896 0.559872 0.148886 0.058 Uiso 1 1 calc GR . . . .
H30B H 1.362290 0.545797 0.104253 0.058 Uiso 1 1 calc GR . . . .
H30C H 1.367384 0.530712 0.183164 0.058 Uiso 1 1 calc GR . . . .
C27 C 1.1516(3) -0.1463(2) 0.43650(16) 0.0392(6) Uani 1 1 d . . . . .
H27A H 1.166425 -0.081763 0.475733 0.059 Uiso 1 1 calc GR . . . .
H27B H 1.189587 -0.202924 0.450662 0.059 Uiso 1 1 calc GR . . . .
H27C H 1.062633 -0.160528 0.426845 0.059 Uiso 1 1 calc GR . . . .
C59 C 0.0827(3) 1.4405(2) 0.83758(16) 0.0386(6) Uani 1 1 d . . . . .
H59A H 0.013986 1.391721 0.815722 0.058 Uiso 1 1 calc GR . . . .
H59B H 0.063762 1.508504 0.832708 0.058 Uiso 1 1 calc GR . . . .
H59C H 0.095418 1.445409 0.888951 0.058 Uiso 1 1 calc GR . . . .
C29 C 1.1733(3) -0.2355(2) 0.30240(17) 0.0421(6) Uani 1 1 d . . . . .
H29A H 1.083555 -0.240525 0.292911 0.063 Uiso 1 1 calc GR . . . .
H29B H 1.201031 -0.296502 0.315282 0.063 Uiso 1 1 calc GR . . . .
H29C H 1.212740 -0.231712 0.258960 0.063 Uiso 1 1 calc GR . . . .
C32 C 1.4044(3) 0.3444(2) 0.08804(18) 0.0444(7) Uani 1 1 d . . . . .
H32A H 1.453574 0.353196 0.133484 0.067 Uiso 1 1 calc GR . . . .
H32B H 1.451445 0.371632 0.055618 0.067 Uiso 1 1 calc GR . . . .
H32C H 1.384681 0.270887 0.065000 0.067 Uiso 1 1 calc GR . . . .
C60 C 0.1787(3) 1.3913(2) 0.71581(17) 0.0427(6) Uani 1 1 d . . . . .
H60A H 0.254828 1.372383 0.690957 0.064 Uiso 1 1 calc GR . . . .
H60B H 0.151549 1.457248 0.710398 0.064 Uiso 1 1 calc GR . . . .
H60C H 0.114490 1.337763 0.694594 0.064 Uiso 1 1 calc GR . . . .
C58 C 0.3083(3) 1.4838(2) 0.8311(2) 0.0457(7) Uani 1 1 d . . . . .
H58A H 0.325550 1.488595 0.882170 0.068 Uiso 1 1 calc GR . . . .
H58B H 0.282960 1.550995 0.827168 0.068 Uiso 1 1 calc GR . . . .
H58C H 0.382755 1.463618 0.804769 0.068 Uiso 1 1 calc GR . . . .
C33 C 1.2028(3) 0.3924(3) 0.03200(17) 0.0557(9) Uani 1 1 d . . . . .
H33A H 1.188072 0.319070 0.006220 0.084 Uiso 1 1 calc GR . . . .
H33B H 1.247244 0.425452 0.001632 0.084 Uiso 1 1 calc GR . . . .
H33C H 1.123753 0.425426 0.042962 0.084 Uiso 1 1 calc GR . . . .
C48 C 0.1415(3) 0.9134(2) 1.12186(17) 0.0470(7) Uani 1 1 d . . . . .
H48A H 0.190803 0.977644 1.141699 0.071 Uiso 1 1 calc GR . . . .
H48B H 0.124907 0.883604 1.160836 0.071 Uiso 1 1 calc GR . . . .
H48C H 0.063346 0.927873 1.099686 0.071 Uiso 1 1 calc GR . . . .
C50 C 0.1359(3) 0.7317(2) 1.03594(18) 0.0463(7) Uani 1 1 d . . . . .
H50A H 0.053859 0.744974 1.017787 0.069 Uiso 1 1 calc GR . . . .
H50B H 0.127925 0.702063 1.075922 0.069 Uiso 1 1 calc GR . . . .
H50C H 0.177219 0.683137 0.996904 0.069 Uiso 1 1 calc GR . . . .
C49 C 0.3394(3) 0.8131(3) 1.0982(2) 0.0594(10) Uani 1 1 d . . . . .
H49A H 0.386386 0.767019 1.060822 0.089 Uiso 1 1 calc GR . . . .
H49B H 0.323811 0.780282 1.135732 0.089 Uiso 1 1 calc GR . . . .
H49C H 0.386620 0.878042 1.119766 0.089 Uiso 1 1 calc GR . . . .


_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 N3 1.610(2) . ?
S1 N2 1.621(2) . ?
N1 C10 1.427(3) . ?
N1 C20 1.428(3) . ?
N1 C14 1.425(3) . ?
N4 C37 1.412(3) . ?
N4 C41 1.433(3) . ?
N4 C51 1.412(3) . ?
N3 C1 1.359(3) . ?
N2 C6 1.355(3) . ?
C10 C11 1.389(3) . ?
C10 C9 1.396(3) . ?
C35 C36 1.394(3) . ?
C35 C34 1.411(3) . ?
C35 C40 1.505(3) . ?
C8 C7 1.399(3) . ?
C8 C9 1.384(3) . ?
C12 C7 1.409(3) . ?
C12 C11 1.396(3) . ?
C12 C13 1.505(3) . ?
C7 C5 1.490(3) . ?
C36 C37 1.385(3) . ?
C37 C38 1.408(3) . ?
C34 C39 1.396(3) . ?
C34 C2 1.480(3) . ?
C39 C38 1.379(3) . ?
C5 C4 1.381(3) . ?
C5 C6 1.428(3) . ?
C1 C2 1.430(3) . ?
C1 C6 1.446(3) . ?
C2 C3 1.385(3) . ?
C25 C20 1.393(3) . ?
C25 C24 1.388(3) . ?
C20 C21 1.384(3) . ?
C41 C42 1.384(4) . ?
C41 C46 1.380(3) . ?
C3 C4 1.416(3) . ?
C16 C17 1.390(3) . ?
C16 C15 1.396(3) . ?
C19 C14 1.394(3) . ?
C19 C18 1.389(3) . ?
C42 C43 1.388(3) . ?
C44 C45 1.387(4) . ?
C44 C47 1.535(3) . ?
C44 C43 1.399(3) . ?
C51 C56 1.387(3) . ?
C51 C52 1.399(3) . ?
C24 C23 1.385(3) . ?
C23 C26 1.528(3) . ?
C23 C22 1.402(4) . ?
C45 C46 1.388(4) . ?
C17 C31 1.533(3) . ?
C17 C18 1.400(3) . ?
C54 C53 1.404(3) . ?
C54 C55 1.391(4) . ?
C54 C57 1.534(3) . ?
C56 C55 1.391(4) . ?
C53 C52 1.378(4) . ?
C14 C15 1.384(3) . ?
C47 C48 1.530(4) . ?
C47 C50 1.536(4) . ?
C47 C49 1.528(4) . ?
C31 C30 1.526(4) . ?
C31 C32 1.538(4) . ?
C31 C33 1.532(4) . ?
C26 C28 1.537(4) . ?
C26 C27 1.534(4) . ?
C26 C29 1.538(4) . ?
C21 C22 1.382(4) . ?
C57 C59 1.537(4) . ?
C57 C60 1.535(4) . ?
C57 C58 1.525(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
N3 S1 N2 101.46(11) . . ?
C10 N1 C20 116.62(19) . . ?
C14 N1 C10 118.20(18) . . ?
C14 N1 C20 118.06(18) . . ?
C37 N4 C41 116.15(19) . . ?
C37 N4 C51 122.9(2) . . ?
C51 N4 C41 119.53(19) . . ?
C1 N3 S1 106.82(16) . . ?
C6 N2 S1 105.93(16) . . ?
C11 C10 N1 121.9(2) . . ?
C11 C10 C9 118.7(2) . . ?
C9 C10 N1 119.3(2) . . ?
C36 C35 C34 119.4(2) . . ?
C36 C35 C40 117.3(2) . . ?
C34 C35 C40 123.3(2) . . ?
C9 C8 C7 121.9(2) . . ?
C7 C12 C13 122.4(2) . . ?
C11 C12 C7 118.6(2) . . ?
C11 C12 C13 118.7(2) . . ?
C8 C7 C12 118.7(2) . . ?
C8 C7 C5 117.7(2) . . ?
C12 C7 C5 123.4(2) . . ?
C37 C36 C35 122.6(2) . . ?
C10 C11 C12 122.3(2) . . ?
C36 C37 N4 122.4(2) . . ?
C36 C37 C38 117.9(2) . . ?
C38 C37 N4 119.6(2) . . ?
C35 C34 C2 123.4(2) . . ?
C39 C34 C35 117.6(2) . . ?
C39 C34 C2 118.9(2) . . ?
C38 C39 C34 122.6(2) . . ?
C4 C5 C7 120.6(2) . . ?
C4 C5 C6 115.3(2) . . ?
C6 C5 C7 124.1(2) . . ?
N3 C1 C2 125.7(2) . . ?
N3 C1 C6 112.3(2) . . ?
C2 C1 C6 122.0(2) . . ?
C8 C9 C10 119.7(2) . . ?
C1 C2 C34 122.1(2) . . ?
C3 C2 C34 123.2(2) . . ?
C3 C2 C1 114.5(2) . . ?
C24 C25 C20 120.2(2) . . ?
C25 C20 N1 121.5(2) . . ?
C21 C20 N1 120.0(2) . . ?
C21 C20 C25 118.5(2) . . ?
C42 C41 N4 120.9(2) . . ?
C46 C41 N4 119.7(2) . . ?
C46 C41 C42 119.3(2) . . ?
C2 C3 C4 123.6(2) . . ?
C5 C4 C3 123.4(2) . . ?
C17 C16 C15 121.8(2) . . ?
N2 C6 C5 125.3(2) . . ?
N2 C6 C1 113.5(2) . . ?
C5 C6 C1 121.2(2) . . ?
C39 C38 C37 119.9(2) . . ?
C18 C19 C14 120.5(2) . . ?
C41 C42 C43 119.9(2) . . ?
C45 C44 C47 122.9(2) . . ?
C45 C44 C43 117.2(2) . . ?
C43 C44 C47 119.9(2) . . ?
C56 C51 N4 120.7(2) . . ?
C56 C51 C52 117.7(2) . . ?
C52 C51 N4 121.6(2) . . ?
C23 C24 C25 122.3(2) . . ?
C24 C23 C26 123.2(2) . . ?
C24 C23 C22 116.4(2) . . ?
C22 C23 C26 120.3(2) . . ?
C44 C45 C46 121.5(2) . . ?
C16 C17 C31 123.1(2) . . ?
C16 C17 C18 116.8(2) . . ?
C18 C17 C31 120.1(2) . . ?
C53 C54 C57 120.6(2) . . ?
C55 C54 C53 116.1(2) . . ?
C55 C54 C57 123.4(2) . . ?
C51 C56 C55 120.9(2) . . ?
C52 C53 C54 122.2(2) . . ?
C19 C14 N1 119.7(2) . . ?
C15 C14 N1 121.9(2) . . ?
C15 C14 C19 118.5(2) . . ?
C14 C15 C16 120.6(2) . . ?
C54 C55 C56 122.2(2) . . ?
C41 C46 C45 120.3(2) . . ?
C44 C47 C50 112.4(2) . . ?
C48 C47 C44 109.6(2) . . ?
C48 C47 C50 108.2(2) . . ?
C49 C47 C44 108.9(2) . . ?
C49 C47 C48 109.8(3) . . ?
C49 C47 C50 108.0(3) . . ?
C17 C31 C32 109.2(2) . . ?
C30 C31 C17 112.4(2) . . ?
C30 C31 C32 108.1(2) . . ?
C30 C31 C33 107.5(2) . . ?
C33 C31 C17 109.4(2) . . ?
C33 C31 C32 110.2(3) . . ?
C19 C18 C17 121.9(2) . . ?
C53 C52 C51 120.9(2) . . ?
C42 C43 C44 121.5(2) . . ?
C23 C26 C28 112.0(2) . . ?
C23 C26 C27 110.5(2) . . ?
C23 C26 C29 108.3(2) . . ?
C28 C26 C29 109.4(2) . . ?
C27 C26 C28 107.9(2) . . ?
C27 C26 C29 108.7(2) . . ?
C22 C21 C20 120.6(2) . . ?
C54 C57 C59 111.8(2) . . ?
C54 C57 C60 109.0(2) . . ?
C60 C57 C59 108.4(2) . . ?
C58 C57 C54 110.2(2) . . ?
C58 C57 C59 108.1(2) . . ?
C58 C57 C60 109.4(2) . . ?
C21 C22 C23 121.9(2) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 35.5 0.0 ?
2 0.500 0.000 0.500 186.0 23.4 ?
3 0.500 0.500 0.000 61.6 0.0 ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.584
_oxdiff_exptl_absorpt_empirical_full_min 0.560
####################################################################### 
# 
# 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_tpa-bt
_database_code_depnum_ccdc_archive 'CCDC 1890913'
loop_
_audit_author_name
_audit_author_address
'Youming Zhang'
;shenzhen university
China
;
_audit_update_record             
;
2019-01-15 deposited with the CCDC.	2020-03-30 downloaded from the CCDC.
;
_audit_creation_date             2018-09-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C62 H70 N4 S'
_chemical_formula_sum            'C62 H70 N4 S'
_chemical_formula_weight         903.28
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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                   12.4016(3)
_cell_length_b                   24.5755(7)
_cell_length_c                   18.4934(4)
_cell_angle_alpha                90
_cell_angle_beta                 95.000(2)
_cell_angle_gamma                90
_cell_volume                     5614.9(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6935
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      73.3550
_cell_measurement_theta_min      2.9470
_shelx_estimated_absorpt_T_max   0.924
_shelx_estimated_absorpt_T_min   0.903
_exptl_absorpt_coefficient_mu    0.804
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58919
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.069
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1944
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0525
_diffrn_reflns_av_unetI/netI     0.0653
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            23309
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.550
_diffrn_reflns_theta_min         2.998
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -31.00  10.00   1.00    1.00    --   40.98 -38.00   0.00   41
  2  ω     16.00  80.00   1.00    1.00    --   40.98 -99.00 -90.00   64
  3  ω     47.00 120.00   1.00    2.00    --  106.95-125.00 -60.00   73
  4  ω     81.00 108.00   1.00    2.00    --  106.95 -95.00  30.00   27
  5  ω     35.00 127.00   1.00    2.00    --  106.95 -45.00-120.00   92
  6  ω     83.00 136.00   1.00    2.00    --  106.95  15.00 -60.00   53
  7  ω     83.00 162.00   1.00    2.00    --  106.95  45.00-150.00   79
  8  ω    106.00 159.00   1.00    2.00    --  106.95 125.00-150.00   53
  9  ω     25.00 100.00   1.00    2.00    --  106.95 -95.00-180.00   75
 10  ω    -57.00  -9.00   1.00    1.00    --  -40.98 125.00-180.00   48
 11  ω   -114.00  -9.00   1.00    1.00    --  -40.98 -77.00 150.00  105
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0116557000
_diffrn_orient_matrix_UB_12      0.0612434000
_diffrn_orient_matrix_UB_13      0.0167522000
_diffrn_orient_matrix_UB_21      -0.0689831000
_diffrn_orient_matrix_UB_22      0.0133473000
_diffrn_orient_matrix_UB_23      -0.0711329000
_diffrn_orient_matrix_UB_31      -0.1031149000
_diffrn_orient_matrix_UB_32      -0.0020003000
_diffrn_orient_matrix_UB_33      0.0406936000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8141
_reflns_number_total             11010
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.835
_refine_diff_density_min         -0.431
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     620
_refine_ls_number_reflns         11010
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0943
_refine_ls_R_factor_gt           0.0730
_refine_ls_restrained_S_all      1.030
_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)+(0.1118P)²+3.7897P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2004
_refine_ls_wR_factor_ref         0.2215
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C37(H37), C39(H39), C20(H20), C54(H54), C44(H44), C48(H48), C58(H58),
 C47(H47), C21(H21), C55(H55), C14(H14), C9(H9), C5(H5), C11(H11), C24(H24),
 C4(H4), C45(H45), C15(H15), C57(H57), C23(H23), C18(H18), C17(H17)
2.b Idealised Me refined as rotating group:
 C42(H42A,H42B,H42C), C41(H41A,H41B,H41C), C33(H33A,H33B,H33C), C34(H34A,H34B,
 H34C), C27(H27A,H27B,H27C), C51(H51A,H51B,H51C), C52(H52A,H52B,H52C), C50(H50A,
 H50B,H50C), C60(H60A,H60B,H60C), C28(H28A,H28B,H28C), C62(H62A,H62B,H62C),
 C26(H26A,H26B,H26C), C30(H30A,H30B,H30C), C61(H61A,H61B,H61C), C32(H32A,H32B,
 H32C), C31(H31A,H31B,H31C)
;
_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
S1 S 0.59826(6) 0.43205(4) 0.16683(4) 0.0383(2) Uani 1 1 d . . . . .
N1 N -0.06069(17) 0.44767(10) 0.08360(12) 0.0264(5) Uani 1 1 d . . . . .
N4 N 0.87762(19) 0.48080(10) 0.57684(12) 0.0288(5) Uani 1 1 d . . . . .
N3 N 0.63419(19) 0.44994(11) 0.24932(13) 0.0341(6) Uani 1 1 d . . . . .
N2 N 0.47050(19) 0.44585(11) 0.16058(12) 0.0322(5) Uani 1 1 d . . . . .
C38 C 0.0409(2) 0.45718(11) 0.12229(13) 0.0235(5) Uani 1 1 d . . . . .
C37 C 0.0817(2) 0.50950(11) 0.13339(13) 0.0243(5) Uani 1 1 d . . . . .
H37 H 0.040860 0.538984 0.115265 0.029 Uiso 1 1 calc R . . . .
C39 C 0.1036(2) 0.41349(11) 0.14985(14) 0.0263(5) Uani 1 1 d . . . . .
H39 H 0.077307 0.378252 0.142991 0.032 Uiso 1 1 calc R . . . .
C35 C 0.2438(2) 0.47456(11) 0.19870(13) 0.0243(5) Uani 1 1 d . . . . .
C40 C 0.2046(2) 0.42154(11) 0.18739(14) 0.0260(5) Uani 1 1 d . . . . .
C36 C 0.1820(2) 0.51884(11) 0.17088(13) 0.0247(5) Uani 1 1 d . . . . .
C53 C -0.1459(2) 0.48613(11) 0.08586(14) 0.0246(5) Uani 1 1 d . . . . .
C43 C -0.0747(2) 0.40141(11) 0.03785(14) 0.0238(5) Uani 1 1 d . . . . .
C10 C 0.7951(2) 0.48444(12) 0.51850(14) 0.0263(5) Uani 1 1 d . . . . .
C19 C 0.9273(2) 0.52781(12) 0.60938(13) 0.0263(6) Uani 1 1 d . . . . .
C20 C 0.8696(2) 0.57555(12) 0.61750(14) 0.0290(6) Uani 1 1 d . . . . .
H20 H 0.795623 0.576314 0.603996 0.035 Uiso 1 1 calc R . . . .
C1 C 0.4499(2) 0.46632(11) 0.22567(14) 0.0255(5) Uani 1 1 d . . . . .
C7 C 0.6311(2) 0.48810(12) 0.40502(14) 0.0277(6) Uani 1 1 d . . . . .
C54 C -0.2143(2) 0.49768(11) 0.02355(14) 0.0259(5) Uani 1 1 d . . . . .
H54 H -0.204238 0.479639 -0.019547 0.031 Uiso 1 1 calc R . . . .
C2 C 0.5442(2) 0.46913(12) 0.27639(14) 0.0261(5) Uani 1 1 d . . . . .
C44 C -0.1717(2) 0.37240(11) 0.03241(14) 0.0274(6) Uani 1 1 d . . . . .
H44 H -0.228163 0.383744 0.058728 0.033 Uiso 1 1 calc R . . . .
C48 C 0.0077(2) 0.38380(11) -0.00364(14) 0.0264(5) Uani 1 1 d . . . . .
H48 H 0.072227 0.403181 -0.002668 0.032 Uiso 1 1 calc R . . . .
C6 C 0.3465(2) 0.48344(11) 0.24553(14) 0.0257(5) Uani 1 1 d . . . . .
C3 C 0.5378(2) 0.48992(12) 0.34818(14) 0.0282(6) Uani 1 1 d . . . . .
C8 C 0.7037(2) 0.53122(12) 0.41553(14) 0.0294(6) Uani 1 1 d . . . . .
C58 C -0.1639(2) 0.51349(12) 0.14948(14) 0.0295(6) Uani 1 1 d . . . . .
H58 H -0.120673 0.506101 0.191969 0.035 Uiso 1 1 calc R . . . .
C47 C -0.0067(2) 0.33764(12) -0.04606(15) 0.0296(6) Uani 1 1 d . . . . .
H47 H 0.049935 0.326129 -0.072163 0.035 Uiso 1 1 calc R . . . .
C21 C 0.9207(2) 0.62191(12) 0.64538(15) 0.0315(6) Uani 1 1 d . . . . .
H21 H 0.880801 0.653708 0.648796 0.038 Uiso 1 1 calc R . . . .
C55 C -0.2963(2) 0.53524(12) 0.02496(15) 0.0281(6) Uani 1 1 d . . . . .
H55 H -0.340164 0.542165 -0.017421 0.034 Uiso 1 1 calc R . . . .
C14 C 0.9543(2) 0.39481(12) 0.53870(14) 0.0298(6) Uani 1 1 d . . . . .
H14 H 0.941903 0.405330 0.490390 0.036 Uiso 1 1 calc R . . . .
C42 C 0.2247(2) 0.57636(12) 0.17696(15) 0.0299(6) Uani 1 1 d . . . . .
H42A H 0.181370 0.599470 0.144210 0.045 Uiso 1 1 calc GR . . . .
H42B H 0.298379 0.577050 0.164761 0.045 Uiso 1 1 calc GR . . . .
H42C H 0.221535 0.589138 0.225787 0.045 Uiso 1 1 calc GR . . . .
C9 C 0.7852(2) 0.52888(12) 0.47234(14) 0.0281(6) Uani 1 1 d . . . . .
H9 H 0.833670 0.557642 0.479365 0.034 Uiso 1 1 calc R . . . .
C13 C 0.9250(2) 0.42915(12) 0.59345(15) 0.0285(6) Uani 1 1 d . . . . .
C5 C 0.3451(2) 0.50530(12) 0.31364(15) 0.0290(6) Uani 1 1 d . . . . .
H5 H 0.279995 0.518724 0.327742 0.035 Uiso 1 1 calc R . . . .
C11 C 0.7225(2) 0.44162(13) 0.50742(15) 0.0304(6) Uani 1 1 d . . . . .
H11 H 0.728627 0.411614 0.538146 0.037 Uiso 1 1 calc R . . . .
C46 C -0.1022(2) 0.30766(12) -0.05137(15) 0.0297(6) Uani 1 1 d . . . . .
C12 C 0.6403(2) 0.44299(13) 0.45078(16) 0.0316(6) Uani 1 1 d . . . . .
C24 C 1.0364(2) 0.52709(13) 0.63388(14) 0.0292(6) Uani 1 1 d . . . . .
H24 H 1.076141 0.495221 0.630663 0.035 Uiso 1 1 calc R . . . .
C22 C 1.0309(2) 0.62211(13) 0.66853(15) 0.0345(6) Uani 1 1 d . . . . .
C4 C 0.4385(2) 0.50836(13) 0.36360(15) 0.0332(6) Uani 1 1 d . . . . .
H4 H 0.431715 0.523656 0.408988 0.040 Uiso 1 1 calc R . . . .
C45 C -0.1849(2) 0.32694(12) -0.01162(16) 0.0317(6) Uani 1 1 d . . . . .
H45 H -0.250892 0.308706 -0.014838 0.038 Uiso 1 1 calc R . . . .
C15 C 1.0017(3) 0.34517(13) 0.55589(17) 0.0363(7) Uani 1 1 d . . . . .
H15 H 1.021078 0.322755 0.518624 0.044 Uiso 1 1 calc R . . . .
C57 C -0.2460(2) 0.55165(13) 0.14996(16) 0.0340(6) Uani 1 1 d . . . . .
H57 H -0.255101 0.570178 0.192849 0.041 Uiso 1 1 calc R . . . .
C56 C -0.3155(2) 0.56337(12) 0.08841(16) 0.0313(6) Uani 1 1 d . . . . .
C41 C 0.2674(2) 0.37257(12) 0.21618(17) 0.0338(6) Uani 1 1 d . . . . .
H41A H 0.220800 0.341316 0.214007 0.051 Uiso 1 1 calc GR . . . .
H41B H 0.294724 0.379026 0.265613 0.051 Uiso 1 1 calc GR . . . .
H41C H 0.326800 0.366133 0.187281 0.051 Uiso 1 1 calc GR . . . .
C23 C 1.0865(2) 0.57348(13) 0.66305(14) 0.0318(6) Uani 1 1 d . . . . .
H23 H 1.159496 0.572010 0.679432 0.038 Uiso 1 1 calc R . . . .
C49 C -0.1199(3) 0.25688(13) -0.09884(17) 0.0385(7) Uani 1 1 d . . . . .
C18 C 0.9432(3) 0.41247(14) 0.66505(16) 0.0380(7) Uani 1 1 d . . . . .
H18 H 0.923092 0.434844 0.702145 0.046 Uiso 1 1 calc R . . . .
C16 C 1.0215(3) 0.32765(14) 0.62742(18) 0.0429(8) Uani 1 1 d . . . . .
C59 C -0.4054(3) 0.60593(15) 0.08777(19) 0.0425(8) Uani 1 1 d . . . . .
C17 C 0.9908(3) 0.36297(15) 0.68145(17) 0.0458(8) Uani 1 1 d . . . . .
H17 H 1.003107 0.352621 0.729837 0.055 Uiso 1 1 calc R . . . .
C33 C 0.6967(3) 0.58023(15) 0.36689(17) 0.0436(8) Uani 1 1 d . . . . .
H33A H 0.678490 0.568947 0.317640 0.065 Uiso 1 1 calc GR . . . .
H33B H 0.765272 0.598625 0.370352 0.065 Uiso 1 1 calc GR . . . .
H33C H 0.641956 0.604451 0.381567 0.065 Uiso 1 1 calc GR . . . .
C25 C 1.0909(3) 0.67283(15) 0.69817(18) 0.0444(8) Uani 1 1 d . . . . .
C34 C 0.5615(3) 0.39636(15) 0.4423(2) 0.0478(8) Uani 1 1 d . . . . .
H34A H 0.492249 0.407981 0.456022 0.072 Uiso 1 1 calc GR . . . .
H34B H 0.587572 0.366726 0.472784 0.072 Uiso 1 1 calc GR . . . .
H34C H 0.554365 0.384630 0.392563 0.072 Uiso 1 1 calc GR . . . .
C27 C 1.1429(3) 0.65972(16) 0.77514(17) 0.0466(8) Uani 1 1 d . . . . .
H27A H 1.087929 0.647836 0.805017 0.070 Uiso 1 1 calc GR . . . .
H27B H 1.177410 0.691758 0.795902 0.070 Uiso 1 1 calc GR . . . .
H27C H 1.195765 0.631426 0.772324 0.070 Uiso 1 1 calc GR . . . .
C51 C -0.1633(3) 0.20973(14) -0.0553(2) 0.0505(9) Uani 1 1 d . . . . .
H51A H -0.113488 0.202200 -0.013818 0.076 Uiso 1 1 calc GR . . . .
H51B H -0.171371 0.177924 -0.085391 0.076 Uiso 1 1 calc GR . . . .
H51C H -0.232350 0.219601 -0.039367 0.076 Uiso 1 1 calc GR . . . .
C52 C -0.0148(3) 0.23771(14) -0.12829(18) 0.0459(8) Uani 1 1 d . . . . .
H52A H 0.011316 0.265420 -0.158903 0.069 Uiso 1 1 calc GR . . . .
H52B H -0.028316 0.204954 -0.155893 0.069 Uiso 1 1 calc GR . . . .
H52C H 0.038449 0.230708 -0.088546 0.069 Uiso 1 1 calc GR . . . .
C50 C -0.2021(4) 0.27008(16) -0.1632(2) 0.0571(10) Uani 1 1 d . . . . .
H50A H -0.269970 0.279995 -0.145516 0.086 Uiso 1 1 calc GR . . . .
H50B H -0.212179 0.238708 -0.193956 0.086 Uiso 1 1 calc GR . . . .
H50C H -0.175786 0.299808 -0.190348 0.086 Uiso 1 1 calc GR . . . .
C60 C -0.4353(3) 0.61940(18) 0.1647(2) 0.0575(10) Uani 1 1 d . . . . .
H60A H -0.454337 0.586532 0.188581 0.086 Uiso 1 1 calc GR . . . .
H60B H -0.495703 0.643977 0.161779 0.086 Uiso 1 1 calc GR . . . .
H60C H -0.374543 0.636119 0.191784 0.086 Uiso 1 1 calc GR . . . .
C28 C 1.1799(4) 0.6864(2) 0.6478(2) 0.0709(14) Uani 1 1 d . . . . .
H28A H 1.230493 0.656816 0.648215 0.106 Uiso 1 1 calc GR . . . .
H28B H 1.217011 0.718917 0.664587 0.106 Uiso 1 1 calc GR . . . .
H28C H 1.147623 0.691931 0.599286 0.106 Uiso 1 1 calc GR . . . .
C29 C 1.0717(4) 0.27272(18) 0.6479(2) 0.0626(11) Uani 1 1 d . . . . .
C62 C -0.5105(3) 0.5829(2) 0.0480(2) 0.0711(14) Uani 1 1 d . . . . .
H62A H -0.497761 0.573713 -0.001025 0.107 Uiso 1 1 calc GR . . . .
H62B H -0.566801 0.609701 0.047586 0.107 Uiso 1 1 calc GR . . . .
H62C H -0.532203 0.550833 0.072671 0.107 Uiso 1 1 calc GR . . . .
C26 C 1.0169(4) 0.72128(17) 0.7027(3) 0.0720(13) Uani 1 1 d . . . . .
H26A H 0.984204 0.729868 0.655077 0.108 Uiso 1 1 calc GR . . . .
H26B H 1.058056 0.751941 0.721774 0.108 Uiso 1 1 calc GR . . . .
H26C H 0.961470 0.712819 0.734009 0.108 Uiso 1 1 calc GR . . . .
C30 C 0.9833(5) 0.23391(19) 0.6706(3) 0.0859(17) Uani 1 1 d . . . . .
H30A H 0.946160 0.250517 0.708332 0.129 Uiso 1 1 calc GR . . . .
H30B H 1.015926 0.200465 0.688129 0.129 Uiso 1 1 calc GR . . . .
H30C H 0.932625 0.226535 0.629513 0.129 Uiso 1 1 calc GR . . . .
C61 C -0.3689(5) 0.6568(2) 0.0517(4) 0.107(2) Uani 1 1 d . . . . .
H61A H -0.306949 0.671666 0.079687 0.160 Uiso 1 1 calc GR . . . .
H61B H -0.426435 0.683058 0.048514 0.160 Uiso 1 1 calc GR . . . .
H61C H -0.349870 0.648204 0.003751 0.160 Uiso 1 1 calc GR . . . .
C32 C 1.1545(5) 0.2793(3) 0.7142(3) 0.093(2) Uani 1 1 d . . . . .
H32A H 1.216527 0.298751 0.700337 0.140 Uiso 1 1 calc GR . . . .
H32B H 1.176460 0.244024 0.732354 0.140 Uiso 1 1 calc GR . . . .
H32C H 1.122082 0.299174 0.751427 0.140 Uiso 1 1 calc GR . . . .
C31 C 1.1235(7) 0.2474(3) 0.5872(3) 0.139(4) Uani 1 1 d . . . . .
H31A H 1.071557 0.244166 0.545813 0.209 Uiso 1 1 calc GR . . . .
H31B H 1.149765 0.211867 0.601510 0.209 Uiso 1 1 calc GR . . . .
H31C H 1.182930 0.269573 0.574909 0.209 Uiso 1 1 calc GR . . . .


_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 N3 1.613(2) . ?
S1 N2 1.615(2) . ?
N1 C38 1.413(3) . ?
N1 C53 1.421(3) . ?
N1 C43 1.419(3) . ?
N4 C10 1.424(3) . ?
N4 C19 1.418(4) . ?
N4 C13 1.421(4) . ?
N3 C2 1.348(4) . ?
N2 C1 1.349(3) . ?
C38 C37 1.390(4) . ?
C38 C39 1.395(4) . ?
C37 C36 1.389(4) . ?
C39 C40 1.392(4) . ?
C35 C40 1.400(4) . ?
C35 C36 1.402(4) . ?
C35 C6 1.493(4) . ?
C40 C41 1.506(4) . ?
C36 C42 1.510(4) . ?
C53 C54 1.399(4) . ?
C53 C58 1.390(4) . ?
C43 C44 1.394(4) . ?
C43 C48 1.399(4) . ?
C10 C9 1.385(4) . ?
C10 C11 1.389(4) . ?
C19 C20 1.389(4) . ?
C19 C24 1.390(4) . ?
C20 C21 1.382(4) . ?
C1 C2 1.436(4) . ?
C1 C6 1.428(4) . ?
C7 C3 1.495(4) . ?
C7 C8 1.394(4) . ?
C7 C12 1.393(4) . ?
C54 C55 1.375(4) . ?
C2 C3 1.431(4) . ?
C44 C45 1.384(4) . ?
C48 C47 1.382(4) . ?
C6 C5 1.371(4) . ?
C3 C4 1.366(4) . ?
C8 C9 1.394(4) . ?
C8 C33 1.501(4) . ?
C58 C57 1.384(4) . ?
C47 C46 1.391(4) . ?
C21 C22 1.396(4) . ?
C55 C56 1.400(4) . ?
C14 C13 1.391(4) . ?
C14 C15 1.379(4) . ?
C13 C18 1.386(4) . ?
C5 C4 1.419(4) . ?
C11 C12 1.397(4) . ?
C46 C45 1.397(4) . ?
C46 C49 1.531(4) . ?
C12 C34 1.506(4) . ?
C24 C23 1.385(4) . ?
C22 C23 1.388(5) . ?
C22 C25 1.529(4) . ?
C15 C16 1.392(4) . ?
C57 C56 1.397(4) . ?
C56 C59 1.528(4) . ?
C49 C51 1.536(5) . ?
C49 C52 1.529(5) . ?
C49 C50 1.533(5) . ?
C18 C17 1.375(5) . ?
C16 C17 1.401(5) . ?
C16 C29 1.521(5) . ?
C59 C60 1.537(5) . ?
C59 C62 1.548(5) . ?
C59 C61 1.506(6) . ?
C25 C27 1.545(4) . ?
C25 C28 1.541(5) . ?
C25 C26 1.510(6) . ?
C29 C30 1.539(7) . ?
C29 C32 1.539(7) . ?
C29 C31 1.478(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
N3 S1 N2 101.48(12) . . ?
C38 N1 C53 120.5(2) . . ?
C38 N1 C43 119.5(2) . . ?
C43 N1 C53 119.8(2) . . ?
C19 N4 C10 121.8(2) . . ?
C19 N4 C13 118.7(2) . . ?
C13 N4 C10 118.4(2) . . ?
C2 N3 S1 106.10(19) . . ?
C1 N2 S1 105.99(19) . . ?
C37 C38 N1 121.6(2) . . ?
C37 C38 C39 118.3(2) . . ?
C39 C38 N1 120.1(2) . . ?
C36 C37 C38 121.7(3) . . ?
C40 C39 C38 121.4(3) . . ?
C40 C35 C36 119.7(2) . . ?
C40 C35 C6 119.4(2) . . ?
C36 C35 C6 120.7(2) . . ?
C39 C40 C35 119.5(3) . . ?
C39 C40 C41 118.6(3) . . ?
C35 C40 C41 121.9(2) . . ?
C37 C36 C35 119.4(2) . . ?
C37 C36 C42 119.0(2) . . ?
C35 C36 C42 121.5(2) . . ?
C54 C53 N1 120.7(2) . . ?
C58 C53 N1 121.4(2) . . ?
C58 C53 C54 117.9(2) . . ?
C44 C43 N1 120.9(2) . . ?
C44 C43 C48 118.0(2) . . ?
C48 C43 N1 121.1(2) . . ?
C9 C10 N4 122.4(3) . . ?
C9 C10 C11 119.0(2) . . ?
C11 C10 N4 118.6(3) . . ?
C20 C19 N4 121.7(2) . . ?
C20 C19 C24 118.1(3) . . ?
C24 C19 N4 120.2(3) . . ?
C21 C20 C19 120.9(3) . . ?
N2 C1 C2 113.2(2) . . ?
N2 C1 C6 125.7(2) . . ?
C6 C1 C2 121.1(2) . . ?
C8 C7 C3 121.8(3) . . ?
C8 C7 C12 120.2(2) . . ?
C12 C7 C3 117.9(3) . . ?
C55 C54 C53 121.1(2) . . ?
N3 C2 C1 113.2(2) . . ?
N3 C2 C3 125.7(2) . . ?
C3 C2 C1 121.0(2) . . ?
C45 C44 C43 120.9(3) . . ?
C47 C48 C43 120.1(3) . . ?
C1 C6 C35 123.2(2) . . ?
C5 C6 C35 120.8(2) . . ?
C5 C6 C1 115.8(2) . . ?
C2 C3 C7 122.7(2) . . ?
C4 C3 C7 121.3(2) . . ?
C4 C3 C2 115.9(2) . . ?
C7 C8 C9 119.4(3) . . ?
C7 C8 C33 121.6(3) . . ?
C9 C8 C33 119.0(3) . . ?
C57 C58 C53 120.4(3) . . ?
C48 C47 C46 122.8(3) . . ?
C20 C21 C22 121.5(3) . . ?
C54 C55 C56 121.8(3) . . ?
C15 C14 C13 120.2(3) . . ?
C10 C9 C8 121.1(3) . . ?
C14 C13 N4 120.9(2) . . ?
C18 C13 N4 120.0(3) . . ?
C18 C13 C14 119.0(3) . . ?
C6 C5 C4 123.0(3) . . ?
C10 C11 C12 120.9(3) . . ?
C47 C46 C45 116.3(3) . . ?
C47 C46 C49 123.4(3) . . ?
C45 C46 C49 120.2(3) . . ?
C7 C12 C11 119.4(3) . . ?
C7 C12 C34 121.6(3) . . ?
C11 C12 C34 119.0(3) . . ?
C23 C24 C19 120.5(3) . . ?
C21 C22 C25 123.1(3) . . ?
C23 C22 C21 117.0(3) . . ?
C23 C22 C25 119.9(3) . . ?
C3 C4 C5 123.1(3) . . ?
C44 C45 C46 121.9(3) . . ?
C14 C15 C16 121.9(3) . . ?
C58 C57 C56 122.4(3) . . ?
C55 C56 C57 116.3(3) . . ?
C55 C56 C59 120.6(3) . . ?
C57 C56 C59 123.1(3) . . ?
C24 C23 C22 121.9(3) . . ?
C46 C49 C51 110.7(3) . . ?
C46 C49 C50 109.0(3) . . ?
C52 C49 C46 111.8(3) . . ?
C52 C49 C51 107.7(3) . . ?
C52 C49 C50 108.6(3) . . ?
C50 C49 C51 109.1(3) . . ?
C17 C18 C13 120.2(3) . . ?
C15 C16 C17 116.7(3) . . ?
C15 C16 C29 123.0(3) . . ?
C17 C16 C29 120.2(3) . . ?
C56 C59 C60 112.0(3) . . ?
C56 C59 C62 109.7(3) . . ?
C60 C59 C62 104.9(3) . . ?
C61 C59 C56 108.9(3) . . ?
C61 C59 C60 109.7(4) . . ?
C61 C59 C62 111.5(4) . . ?
C18 C17 C16 121.9(3) . . ?
C22 C25 C27 108.2(3) . . ?
C22 C25 C28 108.2(3) . . ?
C28 C25 C27 109.8(3) . . ?
C26 C25 C22 112.5(3) . . ?
C26 C25 C27 108.7(3) . . ?
C26 C25 C28 109.5(4) . . ?
C16 C29 C30 109.4(4) . . ?
C16 C29 C32 109.6(4) . . ?
C30 C29 C32 106.8(4) . . ?
C31 C29 C16 112.4(4) . . ?
C31 C29 C30 108.3(5) . . ?
C31 C29 C32 110.2(5) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.115 0.213 0.112 194.6 42.1 ?
2 0.078 0.156 0.781 7.2 0.0 ?
3 0.096 0.212 0.422 15.3 0.0 ?
4 -0.115 0.787 0.888 194.6 42.1 ?
5 -0.096 0.788 0.578 15.3 0.0 ?
6 -0.078 0.844 0.219 7.2 0.0 ?
7 0.385 0.713 0.388 194.6 42.1 ?
8 0.172 0.336 0.854 7.2 0.0 ?
9 0.328 0.836 0.646 7.2 0.0 ?
10 0.615 0.287 0.612 194.6 42.1 ?
11 0.404 0.712 0.078 15.3 0.0 ?
12 0.422 0.656 0.719 7.2 0.0 ?
13 0.596 0.288 0.922 15.3 0.0 ?
14 0.578 0.344 0.281 7.2 0.0 ?
15 0.672 0.164 0.354 7.2 0.0 ?
16 0.828 0.664 0.146 7.2 0.0 ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.468
_oxdiff_exptl_absorpt_empirical_full_min 0.664
