# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2022

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

data_cis-apic_moon224
_database_code_depnum_ccdc_archive 'CCDC 1923144'
loop_
_audit_author_name
_audit_author_address
'Philjae Kang'
;Yonsei University
South Korea
;
_audit_update_record             
;
2019-06-14 deposited with the CCDC.	2021-12-17 downloaded from the CCDC.
;
_audit_creation_date             2014-03-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.02.28 svn.r2899 for OlexSys, GUI svn.r4781)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '2(C19 H28 N2 O6 S)'
_chemical_formula_sum            'C38 H56 N4 O12 S2'
_chemical_formula_weight         824.98
_chemical_absolute_configuration rm
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   11.3198(4)
_cell_length_b                   16.1408(4)
_cell_length_c                   12.8871(6)
_cell_angle_alpha                90
_cell_angle_beta                 112.5962(9)
_cell_angle_gamma                90
_cell_volume                     2173.87(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9910
_cell_measurement_temperature    220(2)
_cell_measurement_theta_max      25.51
_cell_measurement_theta_min      2.40
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.184
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.7091
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0471 before and 0.0428 after correction.
The Ratio of minimum to maximum transmission is 0.9514.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.260
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_av_unetI/netI     0.0378
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            32324
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.042
_diffrn_reflns_theta_min         2.322
_diffrn_ambient_temperature      220.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.909
_reflns_Friedel_fraction_full    0.979
_reflns_Friedel_fraction_max     0.976
_reflns_number_gt                6716
_reflns_number_total             8457
_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       ?
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.205
_refine_diff_density_min         -0.226
_refine_diff_density_rms         0.033
_refine_ls_abs_structure_details 
;
 Flack x determined using 2727 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.03(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         8457
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0597
_refine_ls_R_factor_gt           0.0380
_refine_ls_restrained_S_all      1.023
_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)+(0.0325P)²+0.3980P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0725
_refine_ls_wR_factor_ref         0.0796
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C4(H4), C9(H9), C33(H33), C38(H38)
2.b Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C7(H7A,H7B), C8(H8A,H8B), C34(H34A,H34B), C36(H36A,H36B),
 C37(H37A,H37B)
2.c Aromatic/amide H refined with riding coordinates:
 C19(H19), C20(H20), C22(H22), C23(H23), C48(H48), C49(H49), C51(H51), C52(H52)
2.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,
 H16C), C24(H24A,H24B,H24C), C30(H30A,H30B,H30C), C43(H43A,H43B,H43C), C44(H44A,
 H44B,H44C), C45(H45A,H45B,H45C), C53(H53A,H53B,H53C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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
S17 S 1.80465(9) -0.08277(5) 0.68077(8) 0.0466(2) Uani 1 1 d . . . . .
O2 O 1.4226(2) -0.03921(16) 0.6964(2) 0.0592(7) Uani 1 1 d . . . . .
O12 O 1.5558(2) 0.16415(12) 1.09803(18) 0.0407(5) Uani 1 1 d . . . . .
O25 O 1.4651(3) 0.09516(16) 0.7292(2) 0.0619(7) Uani 1 1 d . . . . .
O26 O 1.6457(2) 0.03605(13) 1.1199(2) 0.0454(6) Uani 1 1 d . . . . .
O27 O 1.8648(3) -0.15460(16) 0.7447(2) 0.0589(7) Uani 1 1 d . . . . .
O28 O 1.8770(3) -0.03308(17) 0.6348(3) 0.0673(8) Uani 1 1 d . . . . .
N6 N 1.7488(3) -0.02087(15) 0.7526(2) 0.0362(6) Uani 1 1 d . . . . .
N10 N 1.6299(3) 0.11874(17) 0.9734(2) 0.0394(7) Uani 1 1 d . . . . .
C1 C 1.3088(4) -0.0187(3) 0.6005(4) 0.0779(14) Uani 1 1 d . . . . .
H1A H 1.3316 0.0150 0.5486 0.117 Uiso 1 1 calc GR . . . .
H1B H 1.2505 0.0119 0.6250 0.117 Uiso 1 1 calc GR . . . .
H1C H 1.2678 -0.0692 0.5631 0.117 Uiso 1 1 calc GR . . . .
C3 C 1.4934(3) 0.0244(2) 0.7545(3) 0.0401(8) Uani 1 1 d . . . . .
C4 C 1.6064(3) -0.00703(17) 0.8542(3) 0.0339(7) Uani 1 1 d . . . . .
H4 H 1.5723 -0.0383 0.9027 0.041 Uiso 1 1 calc R . . . .
C5 C 1.6868(3) -0.06679(17) 0.8170(3) 0.0346(7) Uani 1 1 d . . . . .
H5A H 1.7521 -0.0927 0.8830 0.042 Uiso 1 1 calc R . . . .
H5B H 1.6322 -0.1106 0.7701 0.042 Uiso 1 1 calc R . . . .
C7 C 1.8367(3) 0.0450(2) 0.8185(3) 0.0457(9) Uani 1 1 d . . . . .
H7A H 1.8730 0.0744 0.7711 0.055 Uiso 1 1 calc R . . . .
H7B H 1.9072 0.0205 0.8820 0.055 Uiso 1 1 calc R . . . .
C8 C 1.7623(3) 0.1049(2) 0.8613(3) 0.0448(9) Uani 1 1 d . . . . .
H8A H 1.6990 0.1342 0.7975 0.054 Uiso 1 1 calc R . . . .
H8B H 1.8211 0.1462 0.9102 0.054 Uiso 1 1 calc R . . . .
C9 C 1.6944(3) 0.06028(18) 0.9264(3) 0.0347(7) Uani 1 1 d . . . . .
H9 H 1.7611 0.0322 0.9906 0.042 Uiso 1 1 calc R . . . .
C11 C 1.6133(3) 0.10041(18) 1.0680(3) 0.0353(7) Uani 1 1 d . . . . .
C13 C 1.5286(3) 0.1602(2) 1.2004(3) 0.0394(8) Uani 1 1 d . . . . .
C14 C 1.4304(4) 0.0937(3) 1.1883(4) 0.0684(12) Uani 1 1 d . . . . .
H14A H 1.3562 0.1025 1.1195 0.103 Uiso 1 1 calc GR . . . .
H14B H 1.4049 0.0959 1.2520 0.103 Uiso 1 1 calc GR . . . .
H14C H 1.4672 0.0398 1.1858 0.103 Uiso 1 1 calc GR . . . .
C15 C 1.4718(4) 0.2453(2) 1.2012(3) 0.0556(10) Uani 1 1 d . . . . .
H15A H 1.5346 0.2876 1.2057 0.083 Uiso 1 1 calc GR . . . .
H15B H 1.4480 0.2499 1.2657 0.083 Uiso 1 1 calc GR . . . .
H15C H 1.3966 0.2529 1.1328 0.083 Uiso 1 1 calc GR . . . .
C16 C 1.6513(4) 0.1490(3) 1.3024(3) 0.0666(12) Uani 1 1 d . . . . .
H16A H 1.6876 0.0951 1.2993 0.100 Uiso 1 1 calc GR . . . .
H16B H 1.6333 0.1529 1.3700 0.100 Uiso 1 1 calc GR . . . .
H16C H 1.7118 0.1919 1.3034 0.100 Uiso 1 1 calc GR . . . .
C18 C 1.6607(4) -0.1150(2) 0.5717(3) 0.0470(9) Uani 1 1 d . . . . .
C19 C 1.6305(4) -0.1980(2) 0.5581(3) 0.0575(10) Uani 1 1 d . . . . .
H19 H 1.6862 -0.2378 0.6052 0.069 Uiso 1 1 calc R . . . .
C20 C 1.5155(5) -0.2217(3) 0.4729(4) 0.0707(13) Uani 1 1 d . . . . .
H20 H 1.4944 -0.2783 0.4633 0.085 Uiso 1 1 calc R . . . .
C21 C 1.4321(5) -0.1652(3) 0.4027(3) 0.0682(12) Uani 1 1 d . . . . .
C22 C 1.4676(5) -0.0834(3) 0.4171(4) 0.0717(12) Uani 1 1 d . . . . .
H22 H 1.4137 -0.0436 0.3686 0.086 Uiso 1 1 calc R . . . .
C23 C 1.5806(4) -0.0579(3) 0.5011(4) 0.0644(11) Uani 1 1 d . . . . .
H23 H 1.6022 -0.0013 0.5096 0.077 Uiso 1 1 calc R . . . .
C24 C 1.3070(5) -0.1932(4) 0.3139(4) 0.1018(19) Uani 1 1 d . . . . .
H24A H 1.3137 -0.1931 0.2411 0.153 Uiso 1 1 calc GR . . . .
H24B H 1.2393 -0.1558 0.3123 0.153 Uiso 1 1 calc GR . . . .
H24C H 1.2875 -0.2488 0.3311 0.153 Uiso 1 1 calc GR . . . .
S46 S 0.95955(8) 0.22952(5) 0.56724(7) 0.0390(2) Uani 1 1 d . . . . .
O3 O 1.6152(2) 0.29124(13) 0.91553(19) 0.0430(6) Uani 1 1 d . . . . .
O5 O 1.1921(2) 0.35149(15) 0.9159(2) 0.0513(6) Uani 1 1 d . . . . .
O31 O 1.1655(2) 0.21665(15) 0.9389(2) 0.0533(6) Uani 1 1 d . . . . .
O41 O 1.62038(19) 0.41335(13) 1.00483(19) 0.0424(5) Uani 1 1 d . . . . .
O54 O 0.9128(2) 0.17836(16) 0.6334(2) 0.0531(6) Uani 1 1 d . . . . .
O55 O 0.8888(2) 0.30053(16) 0.5112(2) 0.0542(7) Uani 1 1 d . . . . .
N35 N 1.0998(2) 0.26342(15) 0.6515(2) 0.0337(6) Uani 1 1 d . . . . .
N39 N 1.4367(3) 0.36676(18) 0.8840(2) 0.0421(7) Uani 1 1 d . . . . .
C30 C 1.0876(4) 0.2373(3) 1.0005(4) 0.0751(13) Uani 1 1 d . . . . .
H30A H 1.0148 0.2699 0.9533 0.113 Uiso 1 1 calc GR . . . .
H30B H 1.1377 0.2690 1.0667 0.113 Uiso 1 1 calc GR . . . .
H30C H 1.0575 0.1868 1.0232 0.113 Uiso 1 1 calc GR . . . .
C32 C 1.2100(3) 0.2809(2) 0.8980(2) 0.0361(7) Uani 1 1 d . . . . .
C33 C 1.2826(3) 0.24964(18) 0.8290(3) 0.0339(7) Uani 1 1 d . . . . .
H33 H 1.3476 0.2096 0.8757 0.041 Uiso 1 1 calc R . . . .
C34 C 1.1902(3) 0.20306(18) 0.7259(3) 0.0357(7) Uani 1 1 d . . . . .
H34A H 1.2380 0.1758 0.6862 0.043 Uiso 1 1 calc R . . . .
H34B H 1.1438 0.1606 0.7493 0.043 Uiso 1 1 calc R . . . .
C36 C 1.1654(3) 0.32300(19) 0.6053(2) 0.0380(7) Uani 1 1 d . . . . .
H36A H 1.1027 0.3600 0.5517 0.046 Uiso 1 1 calc R . . . .
H36B H 1.2114 0.2934 0.5659 0.046 Uiso 1 1 calc R . . . .
C37 C 1.2588(3) 0.37301(19) 0.7019(3) 0.0395(8) Uani 1 1 d . . . . .
H37A H 1.2112 0.4067 0.7359 0.047 Uiso 1 1 calc R . . . .
H37B H 1.3069 0.4106 0.6729 0.047 Uiso 1 1 calc R . . . .
C38 C 1.3518(3) 0.31721(19) 0.7910(3) 0.0356(7) Uani 1 1 d . . . . .
H38 H 1.4054 0.2892 0.7564 0.043 Uiso 1 1 calc R . . . .
C40 C 1.5622(3) 0.35171(19) 0.9332(3) 0.0331(7) Uani 1 1 d . . . . .
C42 C 1.7587(3) 0.4115(2) 1.0725(3) 0.0405(8) Uani 1 1 d . . . . .
C43 C 1.7890(4) 0.3406(3) 1.1545(4) 0.0761(14) Uani 1 1 d . . . . .
H43A H 1.7376 0.3454 1.1996 0.114 Uiso 1 1 calc GR . . . .
H43B H 1.8790 0.3422 1.2032 0.114 Uiso 1 1 calc GR . . . .
H43C H 1.7699 0.2886 1.1137 0.114 Uiso 1 1 calc GR . . . .
C44 C 1.8328(4) 0.4085(3) 0.9977(4) 0.0647(11) Uani 1 1 d . . . . .
H44A H 1.8148 0.3569 0.9560 0.097 Uiso 1 1 calc GR . . . .
H44B H 1.9236 0.4119 1.0433 0.097 Uiso 1 1 calc GR . . . .
H44C H 1.8079 0.4547 0.9456 0.097 Uiso 1 1 calc GR . . . .
C45 C 1.7812(4) 0.4941(2) 1.1337(4) 0.0611(11) Uani 1 1 d . . . . .
H45A H 1.7662 0.5388 1.0798 0.092 Uiso 1 1 calc GR . . . .
H45B H 1.8688 0.4967 1.1879 0.092 Uiso 1 1 calc GR . . . .
H45C H 1.7231 0.4995 1.1723 0.092 Uiso 1 1 calc GR . . . .
C47 C 0.9850(3) 0.1665(2) 0.4660(2) 0.0355(7) Uani 1 1 d . . . . .
C48 C 1.0041(3) 0.2030(2) 0.3765(3) 0.0457(9) Uani 1 1 d . . . . .
H48 H 1.0029 0.2610 0.3694 0.055 Uiso 1 1 calc R . . . .
C49 C 1.0249(4) 0.1541(2) 0.2981(3) 0.0567(10) Uani 1 1 d . . . . .
H49 H 1.0370 0.1793 0.2372 0.068 Uiso 1 1 calc R . . . .
C50 C 1.0283(4) 0.0686(2) 0.3065(3) 0.0528(10) Uani 1 1 d . . . . .
C51 C 1.0121(3) 0.0331(2) 0.3975(3) 0.0483(9) Uani 1 1 d . . . . .
H51 H 1.0160 -0.0248 0.4053 0.058 Uiso 1 1 calc R . . . .
C52 C 0.9903(3) 0.08111(19) 0.4780(3) 0.0416(8) Uani 1 1 d . . . . .
H52 H 0.9793 0.0560 0.5395 0.050 Uiso 1 1 calc R . . . .
C53 C 1.0479(5) 0.0153(3) 0.2185(4) 0.0851(15) Uani 1 1 d . . . . .
H53A H 1.0886 0.0477 0.1782 0.128 Uiso 1 1 calc GR . . . .
H53B H 0.9657 -0.0046 0.1662 0.128 Uiso 1 1 calc GR . . . .
H53C H 1.1019 -0.0315 0.2544 0.128 Uiso 1 1 calc GR . . . .
H10 H 1.612(3) 0.168(2) 0.940(3) 0.040(9) Uiso 1 1 d . . . . .
H39 H 1.409(3) 0.414(2) 0.892(3) 0.039(9) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S17 O27 1.434(3) . ?
S17 O28 1.428(3) . ?
S17 N6 1.645(3) . ?
S17 C18 1.773(4) . ?
O2 C1 1.440(5) . ?
O2 C3 1.340(4) . ?
O12 C11 1.351(4) . ?
O12 C13 1.466(4) . ?
O25 C3 1.197(4) . ?
O26 C11 1.213(4) . ?
N6 C5 1.476(4) . ?
N6 C7 1.480(4) . ?
N10 C9 1.459(4) . ?
N10 C11 1.337(4) . ?
C3 C4 1.511(5) . ?
C4 C5 1.525(4) . ?
C4 C9 1.525(4) . ?
C7 C8 1.519(4) . ?
C8 C9 1.520(4) . ?
C13 C14 1.511(5) . ?
C13 C15 1.519(5) . ?
C13 C16 1.513(5) . ?
C18 C19 1.376(5) . ?
C18 C23 1.366(5) . ?
C19 C20 1.396(6) . ?
C20 C21 1.373(6) . ?
C21 C22 1.371(6) . ?
C21 C24 1.509(6) . ?
C22 C23 1.383(6) . ?
S46 O54 1.426(2) . ?
S46 O55 1.426(2) . ?
S46 N35 1.636(3) . ?
S46 C47 1.763(3) . ?
O3 C40 1.212(4) . ?
O5 C32 1.195(4) . ?
O31 C30 1.435(5) . ?
O31 C32 1.345(4) . ?
O41 C40 1.345(4) . ?
O41 C42 1.471(4) . ?
N35 C34 1.470(4) . ?
N35 C36 1.473(4) . ?
N39 C38 1.454(4) . ?
N39 C40 1.337(4) . ?
C32 C33 1.510(4) . ?
C33 C34 1.536(4) . ?
C33 C38 1.529(4) . ?
C36 C37 1.519(4) . ?
C37 C38 1.520(4) . ?
C42 C43 1.506(5) . ?
C42 C44 1.502(5) . ?
C42 C45 1.519(5) . ?
C47 C48 1.384(4) . ?
C47 C52 1.386(4) . ?
C48 C49 1.370(5) . ?
C49 C50 1.384(5) . ?
C50 C51 1.379(5) . ?
C50 C53 1.506(5) . ?
C51 C52 1.391(5) . ?

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
O27 S17 N6 111.58(15) . . ?
O27 S17 C18 107.88(17) . . ?
O28 S17 O27 118.13(18) . . ?
O28 S17 N6 107.36(14) . . ?
O28 S17 C18 109.60(17) . . ?
N6 S17 C18 100.93(15) . . ?
C3 O2 C1 116.7(3) . . ?
C11 O12 C13 121.0(2) . . ?
C5 N6 S17 112.34(18) . . ?
C5 N6 C7 113.5(2) . . ?
C7 N6 S17 116.1(2) . . ?
C11 N10 C9 120.2(3) . . ?
O2 C3 C4 110.3(3) . . ?
O25 C3 O2 122.7(3) . . ?
O25 C3 C4 127.0(3) . . ?
C3 C4 C5 110.9(3) . . ?
C3 C4 C9 114.9(3) . . ?
C5 C4 C9 108.3(2) . . ?
N6 C5 C4 109.2(2) . . ?
N6 C7 C8 108.7(3) . . ?
C7 C8 C9 111.5(3) . . ?
N10 C9 C4 113.6(3) . . ?
N10 C9 C8 111.2(2) . . ?
C8 C9 C4 110.6(3) . . ?
O26 C11 O12 124.8(3) . . ?
O26 C11 N10 125.0(3) . . ?
N10 C11 O12 110.2(3) . . ?
O12 C13 C14 109.8(3) . . ?
O12 C13 C15 101.7(3) . . ?
O12 C13 C16 110.3(3) . . ?
C14 C13 C15 110.3(3) . . ?
C14 C13 C16 113.4(3) . . ?
C16 C13 C15 110.6(3) . . ?
C19 C18 S17 119.6(3) . . ?
C23 C18 S17 120.1(3) . . ?
C23 C18 C19 120.3(4) . . ?
C18 C19 C20 118.5(4) . . ?
C21 C20 C19 122.2(4) . . ?
C20 C21 C24 120.5(5) . . ?
C22 C21 C20 117.3(4) . . ?
C22 C21 C24 122.2(5) . . ?
C21 C22 C23 121.8(4) . . ?
C18 C23 C22 119.8(4) . . ?
O54 S46 N35 106.57(14) . . ?
O54 S46 C47 108.17(15) . . ?
O55 S46 O54 120.20(16) . . ?
O55 S46 N35 106.31(14) . . ?
O55 S46 C47 107.97(15) . . ?
N35 S46 C47 106.93(14) . . ?
C32 O31 C30 116.1(3) . . ?
C40 O41 C42 121.4(2) . . ?
C34 N35 S46 117.79(19) . . ?
C34 N35 C36 111.3(2) . . ?
C36 N35 S46 117.5(2) . . ?
C40 N39 C38 122.5(3) . . ?
O5 C32 O31 122.9(3) . . ?
O5 C32 C33 127.0(3) . . ?
O31 C32 C33 110.1(3) . . ?
C32 C33 C34 109.3(3) . . ?
C32 C33 C38 114.3(2) . . ?
C38 C33 C34 109.5(3) . . ?
N35 C34 C33 108.2(2) . . ?
N35 C36 C37 108.4(2) . . ?
C36 C37 C38 111.5(3) . . ?
N39 C38 C33 112.7(3) . . ?
N39 C38 C37 110.1(3) . . ?
C37 C38 C33 111.9(3) . . ?
O3 C40 O41 125.3(3) . . ?
O3 C40 N39 124.7(3) . . ?
N39 C40 O41 110.0(3) . . ?
O41 C42 C43 109.6(3) . . ?
O41 C42 C44 110.5(3) . . ?
O41 C42 C45 102.6(3) . . ?
C43 C42 C45 110.8(3) . . ?
C44 C42 C43 113.1(3) . . ?
C44 C42 C45 109.7(3) . . ?
C48 C47 S46 119.6(3) . . ?
C48 C47 C52 120.1(3) . . ?
C52 C47 S46 120.2(3) . . ?
C49 C48 C47 119.7(3) . . ?
C48 C49 C50 121.6(4) . . ?
C49 C50 C53 121.2(4) . . ?
C51 C50 C49 118.1(3) . . ?
C51 C50 C53 120.6(4) . . ?
C50 C51 C52 121.5(3) . . ?
C47 C52 C51 118.9(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S17 N6 C5 C4 -164.4(2) . . . . ?
S17 N6 C7 C8 169.7(2) . . . . ?
S17 C18 C19 C20 178.8(3) . . . . ?
S17 C18 C23 C22 -179.1(3) . . . . ?
O2 C3 C4 C5 56.5(3) . . . . ?
O2 C3 C4 C9 179.7(3) . . . . ?
O25 C3 C4 C5 -125.4(4) . . . . ?
O25 C3 C4 C9 -2.2(5) . . . . ?
O27 S17 N6 C5 -41.3(3) . . . . ?
O27 S17 N6 C7 91.6(3) . . . . ?
O27 S17 C18 C19 -3.8(3) . . . . ?
O27 S17 C18 C23 176.6(3) . . . . ?
O28 S17 N6 C5 -172.2(2) . . . . ?
O28 S17 N6 C7 -39.3(3) . . . . ?
O28 S17 C18 C19 126.1(3) . . . . ?
O28 S17 C18 C23 -53.5(3) . . . . ?
N6 S17 C18 C19 -120.9(3) . . . . ?
N6 S17 C18 C23 59.5(3) . . . . ?
N6 C7 C8 C9 54.4(4) . . . . ?
C1 O2 C3 O25 0.0(5) . . . . ?
C1 O2 C3 C4 178.1(3) . . . . ?
C3 C4 C5 N6 67.7(3) . . . . ?
C3 C4 C9 N10 59.0(4) . . . . ?
C3 C4 C9 C8 -66.8(3) . . . . ?
C5 N6 C7 C8 -57.9(3) . . . . ?
C5 C4 C9 N10 -176.3(3) . . . . ?
C5 C4 C9 C8 57.8(3) . . . . ?
C7 N6 C5 C4 61.4(3) . . . . ?
C7 C8 C9 N10 176.3(3) . . . . ?
C7 C8 C9 C4 -56.5(4) . . . . ?
C9 N10 C11 O12 177.9(3) . . . . ?
C9 N10 C11 O26 -1.7(5) . . . . ?
C9 C4 C5 N6 -59.3(3) . . . . ?
C11 O12 C13 C14 -65.9(4) . . . . ?
C11 O12 C13 C15 177.3(3) . . . . ?
C11 O12 C13 C16 59.8(4) . . . . ?
C11 N10 C9 C4 83.4(4) . . . . ?
C11 N10 C9 C8 -151.1(3) . . . . ?
C13 O12 C11 O26 0.7(5) . . . . ?
C13 O12 C11 N10 -178.9(3) . . . . ?
C18 S17 N6 C5 73.1(2) . . . . ?
C18 S17 N6 C7 -154.1(2) . . . . ?
C18 C19 C20 C21 0.0(6) . . . . ?
C19 C18 C23 C22 1.3(6) . . . . ?
C19 C20 C21 C22 1.8(6) . . . . ?
C19 C20 C21 C24 -178.2(4) . . . . ?
C20 C21 C22 C23 -2.1(6) . . . . ?
C21 C22 C23 C18 0.6(6) . . . . ?
C23 C18 C19 C20 -1.6(5) . . . . ?
C24 C21 C22 C23 177.9(4) . . . . ?
S46 N35 C34 C33 -154.3(2) . . . . ?
S46 N35 C36 C37 156.0(2) . . . . ?
S46 C47 C48 C49 179.6(3) . . . . ?
S46 C47 C52 C51 -179.2(2) . . . . ?
O5 C32 C33 C34 -115.6(3) . . . . ?
O5 C32 C33 C38 7.5(5) . . . . ?
O31 C32 C33 C34 64.3(3) . . . . ?
O31 C32 C33 C38 -172.6(3) . . . . ?
O54 S46 N35 C34 46.8(3) . . . . ?
O54 S46 N35 C36 -175.8(2) . . . . ?
O54 S46 C47 C48 166.3(3) . . . . ?
O54 S46 C47 C52 -15.9(3) . . . . ?
O55 S46 N35 C34 176.1(2) . . . . ?
O55 S46 N35 C36 -46.4(3) . . . . ?
O55 S46 C47 C48 34.8(3) . . . . ?
O55 S46 C47 C52 -147.4(3) . . . . ?
N35 S46 C47 C48 -79.3(3) . . . . ?
N35 S46 C47 C52 98.6(3) . . . . ?
N35 C36 C37 C38 55.6(3) . . . . ?
C30 O31 C32 O5 3.7(5) . . . . ?
C30 O31 C32 C33 -176.3(3) . . . . ?
C32 C33 C34 N35 67.7(3) . . . . ?
C32 C33 C38 N39 54.3(3) . . . . ?
C32 C33 C38 C37 -70.5(3) . . . . ?
C34 N35 C36 C37 -64.0(3) . . . . ?
C34 C33 C38 N39 177.2(2) . . . . ?
C34 C33 C38 C37 52.5(3) . . . . ?
C36 N35 C34 C33 65.7(3) . . . . ?
C36 C37 C38 N39 -177.9(3) . . . . ?
C36 C37 C38 C33 -51.7(3) . . . . ?
C38 N39 C40 O3 -8.9(5) . . . . ?
C38 N39 C40 O41 171.1(3) . . . . ?
C38 C33 C34 N35 -58.3(3) . . . . ?
C40 O41 C42 C43 -65.4(4) . . . . ?
C40 O41 C42 C44 60.0(4) . . . . ?
C40 O41 C42 C45 176.9(3) . . . . ?
C40 N39 C38 C33 96.9(4) . . . . ?
C40 N39 C38 C37 -137.4(3) . . . . ?
C42 O41 C40 O3 -1.4(5) . . . . ?
C42 O41 C40 N39 178.5(3) . . . . ?
C47 S46 N35 C34 -68.7(2) . . . . ?
C47 S46 N35 C36 68.7(2) . . . . ?
C47 C48 C49 C50 -0.5(6) . . . . ?
C48 C47 C52 C51 -1.4(5) . . . . ?
C48 C49 C50 C51 -1.0(6) . . . . ?
C48 C49 C50 C53 178.5(4) . . . . ?
C49 C50 C51 C52 1.3(6) . . . . ?
C50 C51 C52 C47 -0.1(5) . . . . ?
C52 C47 C48 C49 1.7(5) . . . . ?
C53 C50 C51 C52 -178.1(4) . . . . ?


####################################################################### 
# 
# 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_Ala-ACHC-Ala-APiC-Ala_moon229
_database_code_depnum_ccdc_archive 'CCDC 1923145'
loop_
_audit_author_name
_audit_author_address
'Philjae Kang'
;Yonsei University
South Korea
;
_audit_update_record             
;
2019-06-14 deposited with the CCDC.	2021-12-17 downloaded from the CCDC.
;
_audit_creation_date             2014-03-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.03.12 svn.r2899 for OlexSys, GUI svn.r4796)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C35 H54 N6 O10 S, C H Cl3'
_chemical_formula_sum            'C36 H55 Cl3 N6 O10 S'
_chemical_formula_weight         870.27
_chemical_absolute_configuration rm
_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'
Cl Cl 0.3639 0.7018 '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'
O O 0.0492 0.0322 '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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   9.6129(8)
_cell_length_b                   16.6129(6)
_cell_length_c                   27.4345(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4381.2(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1198
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      67.31
_cell_measurement_theta_min      3.11
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.834
_exptl_absorpt_correction_T_max  0.7535
_exptl_absorpt_correction_T_min  0.5863
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0843 before and 0.0664 after correction.
The Ratio of minimum to maximum transmission is 0.7781.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1840
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0547
_diffrn_reflns_av_unetI/netI     0.0869
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            14985
_diffrn_reflns_point_group_measured_fraction_full 0.944
_diffrn_reflns_point_group_measured_fraction_max 0.919
_diffrn_reflns_theta_full        67.500
_diffrn_reflns_theta_max         72.665
_diffrn_reflns_theta_min         3.110
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.714
_reflns_Friedel_fraction_full    0.903
_reflns_Friedel_fraction_max     0.867
_reflns_number_gt                5464
_reflns_number_total             8006
_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       ?
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2008)'
_refine_diff_density_max         0.333
_refine_diff_density_min         -0.298
_refine_diff_density_rms         0.061
_refine_ls_abs_structure_details 
;
 Flack x determined using 1763 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.045(15)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     550
_refine_ls_number_reflns         8006
_refine_ls_number_restraints     432
_refine_ls_R_factor_all          0.1044
_refine_ls_R_factor_gt           0.0643
_refine_ls_restrained_S_all      1.022
_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)+(0.0621P)²+1.4150P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1405
_refine_ls_wR_factor_ref         0.1602
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H6A(0.043) H3A(0.043) H4(0.037) H1(0.05) H5(0.037) H23A(0.078)
 H23B(0.078) H23C(0.078) H12(0.04) H7A(0.039) H7B(0.039) H30(0.071) H15(0.042)
 H28A(0.103) H28B(0.103) H28C(0.103) H6(0.038) H27A(0.095) H27B(0.095)
 H27C(0.095) H4A(0.109) H4B(0.109) H4C(0.109) H26A(0.087) H26B(0.087)
 H26C(0.087) H20(0.044) H16A(0.065) H16B(0.065) H13A(0.064) H13B(0.064)
 H13C(0.064) H17A(0.075) H17B(0.075) H19A(0.058) H19B(0.058) H18A(0.078)
 H18B(0.078) H9A(0.049) H9B(0.049) H31(0.083) H8A(0.047) H8B(0.047) H1A(0.128)
 H1B(0.128) H1C(0.128) H10(0.04) H33A(0.149) H33B(0.149) H33C(0.149) H22(0.041)
 H34(0.081) H35(0.065) H3(0.056) H2S(0.065) H1S(0.109)
 Fixed X: H6A(-0.2946) H3A(-0.0493) H4(0.0321) H1(-0.0924) H5(0.0409) H23A(-
 0.163) H23B(-0.2921) H23C(-0.1453) H12(0.0956) H7A(-0.2116) H7B(-0.2239) H30(-
 0.2779) H15(0.2428) H28A(-0.4664) H28B(-0.368) H28C(-0.3749) H6(-0.2434) H27A(-
 0.2714) H27B(-0.1934) H27C(-0.3591) H4A(-0.0716) H4B(0.0851) H4C(0.0295) H26A(-
 0.1146) H26B(-0.0446) H26C(-0.1076) H20(0.2716) H16A(0.4716) H16B(0.4674)
 H13A(-0.1773) H13B(-0.0876) H13C(-0.1413) H17A(0.609) H17B(0.4863)
 H19A(0.2665) H19B(0.2675) H18A(0.4974) H18B(0.4864) H9A(0.1373) H9B(0.136)
 H31(-0.4131) H8A(0.1529) H8B(0.0173) H1A(-0.2736) H1B(-0.3071) H1C(-0.1948)
 H10(-0.1054) H33A(-0.4249) H33B(-0.3109) H33C(-0.4358) H22(-0.171) H34(-
 0.1281) H35(0.0133) H3(0.0351) H2S(0.4558) H1S(0.488)
 Fixed Y: H6A(-0.2145) H3A(0.0895) H4(-0.0278) H1(0.1396) H5(-0.0521) H23A(-
 0.2361) H23B(-0.1755) H23C(-0.1504) H12(0.1044) H7A(0.2918) H7B(0.2318)
 H30(0.3444) H15(-0.1051) H28A(-0.2562) H28B(-0.3326) H28C(-0.2911) H6(0.1636)
 H27A(-0.1586) H27B(-0.1128) H27C(-0.1216) H4A(0.0698) H4B(0.0785) H4C(-0.0068)
 H26A(-0.315) H26B(-0.229) H26C(-0.2788) H20(-0.1439) H16A(-0.1192) H16B(-
 0.0414) H13A(0.0467) H13B(0.0215) H13C(0.1122) H17A(-0.021) H17B(0.044) H19A(-
 0.0504) H19B(0.0224) H18A(-0.0029) H18B(-0.0944) H9A(0.2555) H9B(0.1912)
 H31(0.4596) H8A(0.3206) H8B(0.35) H1A(-0.181) H1B(-0.1355) H1C(-0.2066)
 H10(0.2483) H33A(0.6122) H33B(0.6553) H33C(0.6061) H22(-0.0837) H34(0.5806)
 H35(0.4667) H3(-0.0053) H2S(0.2216) H1S(0.154)
 Fixed Z: H6A(-0.0112) H3A(0.0013) H4(-0.0594) H1(0.1604) H5(0.0432)
 H23A(0.0683) H23B(0.0713) H23C(0.0942) H12(-0.1117) H7A(0.089) H7B(0.1346)
 H30(0.2205) H15(-0.0518) H28A(-0.1514) H28B(-0.1426) H28C(-0.1952) H6(0.0584)
 H27A(-0.208) H27B(-0.1645) H27C(-0.1637) H4A(0.2386) H4B(0.2197) H4C(0.2385)
 H26A(-0.134) H26B(-0.1432) H26C(-0.188) H20(0.0286) H16A(-0.0294) H16B(-
 0.0637) H13A(-0.0905) H13B(-0.1372) H13C(-0.1314) H17A(0.0066) H17B(0.0032)
 H19A(0.094) H19B(0.0556) H18A(0.0832) H18B(0.0652) H9A(0.0195) H9B(0.063)
 H31(0.2241) H8A(0.0976) H8B(0.0683) H1A(0.171) H1B(0.221) H1C(0.22) H10(0.013)
 H33A(0.1574) H33B(0.191) H33C(0.2155) H22(0.0195) H34(0.1469) H35(0.1444)
 H3(0.1522) H2S(0.1306) H1S(0.1291)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 -0.01402(19) 0.30877(10) 0.17820(6) 0.0446(4) Uani 1 1 d . . . . .
O9 O 0.1267(5) 0.3333(3) 0.18527(19) 0.0560(13) Uani 1 1 d . . . . .
O5 O 0.2801(4) 0.0807(3) -0.04491(17) 0.0436(11) Uani 1 1 d . . . . .
O2 O -0.2788(7) -0.0211(4) 0.1604(3) 0.099(2) Uani 1 1 d . . . . .
O7 O -0.1103(4) -0.1219(3) -0.08136(16) 0.0439(11) Uani 1 1 d . . . . .
O8 O -0.2820(5) -0.2150(3) -0.09371(16) 0.0477(12) Uani 1 1 d . . . . .
O10 O -0.0745(6) 0.2498(3) 0.20939(17) 0.0540(12) Uani 1 1 d . . . . .
O3 O -0.0754(5) 0.0377(2) 0.07061(16) 0.0462(11) Uani 1 1 d . . . . .
O4 O 0.0083(5) 0.2269(3) -0.06840(16) 0.0481(11) Uani 1 1 d . . . . .
O1 O -0.1273(6) -0.1045(3) 0.1914(2) 0.0675(16) Uani 1 1 d . . . . .
O6 O 0.0551(4) -0.2143(2) -0.00684(16) 0.0393(10) Uani 1 1 d . . . . .
N6 N -0.2267(5) -0.1814(3) -0.01906(19) 0.0362(12) Uani 1 1 d . . . . .
H6A H -0.2946 -0.2145 -0.0112 0.043 Uiso 1 1 calc R . . . .
N3 N -0.0367(5) 0.1401(3) -0.00701(17) 0.0357(12) Uani 1 1 d . . . . .
H3A H -0.0493 0.0895 0.0013 0.043 Uiso 1 1 calc R . . . .
N2 N -0.0265(5) 0.2729(3) 0.12351(18) 0.0376(12) Uani 1 1 d . . . . .
N4 N 0.0832(5) 0.0158(3) -0.06278(17) 0.0309(11) Uani 1 1 d . . . . .
H4 H 0.0321 -0.0278 -0.0594 0.037 Uiso 1 1 calc R . . . .
N1 N -0.0802(6) 0.0951(3) 0.14360(18) 0.0417(13) Uani 1 1 d . . . . .
H1 H -0.0924 0.1396 0.1604 0.050 Uiso 1 1 calc R . . . .
N5 N 0.0835(5) -0.0920(3) 0.02827(17) 0.0308(11) Uani 1 1 d . . . . .
H5 H 0.0409 -0.0521 0.0432 0.037 Uiso 1 1 calc R . . . .
C23 C -0.1910(7) -0.1794(5) 0.0676(2) 0.0517(18) Uani 1 1 d . . . . .
H23A H -0.1630 -0.2361 0.0683 0.078 Uiso 1 1 calc GR . . . .
H23B H -0.2921 -0.1755 0.0713 0.078 Uiso 1 1 calc GR . . . .
H23C H -0.1453 -0.1504 0.0942 0.078 Uiso 1 1 calc GR . . . .
C12 C 0.0261(6) 0.0864(4) -0.0868(2) 0.0332(13) Uani 1 1 d . . . . .
H12 H 0.0956 0.1044 -0.1117 0.040 Uiso 1 1 calc R . . . .
C14 C 0.2156(6) 0.0172(4) -0.0455(2) 0.0335(13) Uani 1 1 d . . . . .
C29 C -0.1193(7) 0.3947(4) 0.1822(2) 0.0452(16) Uani 1 1 d . . . . .
C7 C -0.1654(6) 0.2470(4) 0.1064(2) 0.0326(13) Uani 1 1 d . . . . .
H7A H -0.2116 0.2918 0.0890 0.039 Uiso 1 1 calc R . . . .
H7B H -0.2239 0.2318 0.1346 0.039 Uiso 1 1 calc R . . . .
C30 C -0.2460(8) 0.3927(5) 0.2058(3) 0.0589(19) Uani 1 1 d . . . . .
H30 H -0.2779 0.3444 0.2205 0.071 Uiso 1 1 calc R . . . .
C15 C 0.2772(6) -0.0627(4) -0.0289(2) 0.0353(14) Uani 1 1 d . . . . .
H15 H 0.2428 -0.1051 -0.0518 0.042 Uiso 1 1 calc R . . . .
C28 C -0.3776(9) -0.2813(6) -0.1600(3) 0.069(2) Uani 1 1 d . . . . .
H28A H -0.4664 -0.2562 -0.1514 0.103 Uiso 1 1 calc GR . . . .
H28B H -0.3680 -0.3326 -0.1426 0.103 Uiso 1 1 calc GR . . . .
H28C H -0.3749 -0.2911 -0.1952 0.103 Uiso 1 1 calc GR . . . .
C6 C -0.1492(6) 0.1752(4) 0.0723(2) 0.0313(13) Uani 1 1 d . . . . .
H6 H -0.2434 0.1636 0.0584 0.038 Uiso 1 1 calc R . . . .
C27 C -0.2717(9) -0.1480(5) -0.1728(3) 0.063(2) Uani 1 1 d . . . . .
H27A H -0.2714 -0.1586 -0.2080 0.095 Uiso 1 1 calc GR . . . .
H27B H -0.1934 -0.1128 -0.1645 0.095 Uiso 1 1 calc GR . . . .
H27C H -0.3591 -0.1216 -0.1637 0.095 Uiso 1 1 calc GR . . . .
C4 C 0.0042(11) 0.0427(5) 0.2212(3) 0.073(3) Uani 1 1 d . . . . .
H4A H -0.0716 0.0698 0.2386 0.109 Uiso 1 1 calc GR . . . .
H4B H 0.0851 0.0785 0.2197 0.109 Uiso 1 1 calc GR . . . .
H4C H 0.0295 -0.0068 0.2385 0.109 Uiso 1 1 calc GR . . . .
C26 C -0.1191(8) -0.2656(5) -0.1534(3) 0.058(2) Uani 1 1 d . . . . .
H26A H -0.1146 -0.3150 -0.1340 0.087 Uiso 1 1 calc GR . . . .
H26B H -0.0446 -0.2290 -0.1432 0.087 Uiso 1 1 calc GR . . . .
H26C H -0.1076 -0.2788 -0.1880 0.087 Uiso 1 1 calc GR . . . .
C20 C 0.2345(6) -0.0884(4) 0.0230(2) 0.0368(14) Uani 1 1 d . . . . .
H20 H 0.2716 -0.1439 0.0286 0.044 Uiso 1 1 calc R . . . .
C16 C 0.4383(7) -0.0630(5) -0.0316(3) 0.0543(19) Uani 1 1 d . . . . .
H16A H 0.4716 -0.1192 -0.0294 0.065 Uiso 1 1 calc R . . . .
H16B H 0.4674 -0.0414 -0.0637 0.065 Uiso 1 1 calc R . . . .
C13 C -0.1068(7) 0.0648(4) -0.1139(3) 0.0427(16) Uani 1 1 d . . . . .
H13A H -0.1773 0.0467 -0.0905 0.064 Uiso 1 1 calc GR . . . .
H13B H -0.0876 0.0215 -0.1372 0.064 Uiso 1 1 calc GR . . . .
H13C H -0.1413 0.1122 -0.1314 0.064 Uiso 1 1 calc GR . . . .
C17 C 0.5069(7) -0.0138(5) 0.0084(3) 0.062(2) Uani 1 1 d . . . . .
H17A H 0.6090 -0.0210 0.0066 0.075 Uiso 1 1 calc R . . . .
H17B H 0.4863 0.0440 0.0032 0.075 Uiso 1 1 calc R . . . .
C19 C 0.2981(7) -0.0338(4) 0.0611(3) 0.0483(17) Uani 1 1 d . . . . .
H19A H 0.2665 -0.0504 0.0940 0.058 Uiso 1 1 calc R . . . .
H19B H 0.2675 0.0224 0.0556 0.058 Uiso 1 1 calc R . . . .
C18 C 0.4560(8) -0.0386(5) 0.0583(3) 0.065(2) Uani 1 1 d . . . . .
H18A H 0.4974 -0.0029 0.0832 0.078 Uiso 1 1 calc R . . . .
H18B H 0.4864 -0.0944 0.0652 0.078 Uiso 1 1 calc R . . . .
C21 C 0.0069(6) -0.1534(3) 0.0112(2) 0.0309(12) Uani 1 1 d . . . . .
C9 C 0.0826(7) 0.2353(4) 0.0476(2) 0.0410(15) Uani 1 1 d . . . . .
H9A H 0.1373 0.2555 0.0195 0.049 Uiso 1 1 calc R . . . .
H9B H 0.1360 0.1912 0.0630 0.049 Uiso 1 1 calc R . . . .
C24 C -0.1987(6) -0.1684(4) -0.0662(2) 0.0356(14) Uani 1 1 d . . . . .
C5 C -0.0969(6) 0.0976(4) 0.0951(2) 0.0309(13) Uani 1 1 d . . . . .
C25 C -0.2583(7) -0.2254(4) -0.1458(2) 0.0471(16) Uani 1 1 d . . . . .
C31 C -0.3260(9) 0.4614(5) 0.2077(3) 0.069(2) Uani 1 1 d . . . . .
H31 H -0.4131 0.4596 0.2241 0.083 Uiso 1 1 calc R . . . .
C2 C -0.1631(9) -0.0348(5) 0.1734(3) 0.0559(18) Uani 1 1 d . . . . .
C32 C -0.2838(10) 0.5323(5) 0.1868(3) 0.069(2) Uani 1 1 d . . . . .
C8 C 0.0619(7) 0.3032(4) 0.0843(2) 0.0390(14) Uani 1 1 d . . . . .
H8A H 0.1529 0.3206 0.0976 0.047 Uiso 1 1 calc R . . . .
H8B H 0.0173 0.3500 0.0683 0.047 Uiso 1 1 calc R . . . .
C1 C -0.2340(11) -0.1613(6) 0.2016(3) 0.085(3) Uani 1 1 d . . . . .
H1A H -0.2736 -0.1810 0.1710 0.128 Uiso 1 1 calc GR . . . .
H1B H -0.3071 -0.1355 0.2210 0.128 Uiso 1 1 calc GR . . . .
H1C H -0.1948 -0.2066 0.2200 0.128 Uiso 1 1 calc GR . . . .
C10 C -0.0562(6) 0.2027(4) 0.0294(2) 0.0337(13) Uani 1 1 d . . . . .
H10 H -0.1054 0.2483 0.0130 0.040 Uiso 1 1 calc R . . . .
C11 C -0.0002(7) 0.1574(4) -0.0526(2) 0.0370(14) Uani 1 1 d . . . . .
C33 C -0.3717(11) 0.6082(6) 0.1877(4) 0.099(4) Uani 1 1 d . . . . .
H33A H -0.4249 0.6122 0.1574 0.149 Uiso 1 1 calc GR . . . .
H33B H -0.3109 0.6553 0.1910 0.149 Uiso 1 1 calc GR . . . .
H33C H -0.4358 0.6061 0.2155 0.149 Uiso 1 1 calc GR . . . .
C22 C -0.1485(6) -0.1425(4) 0.0192(2) 0.0344(14) Uani 1 1 d . . . . .
H22 H -0.1710 -0.0837 0.0195 0.041 Uiso 1 1 calc R . . . .
C34 C -0.1580(10) 0.5326(5) 0.1626(3) 0.067(2) Uani 1 1 d . . . . .
H34 H -0.1281 0.5806 0.1469 0.081 Uiso 1 1 calc R . . . .
C35 C -0.0741(9) 0.4649(4) 0.1605(3) 0.0544(18) Uani 1 1 d . . . . .
H35 H 0.0133 0.4667 0.1444 0.065 Uiso 1 1 calc R . . . .
C3 C -0.0429(8) 0.0220(4) 0.1697(3) 0.0468(16) Uani 1 1 d . . . . .
H3 H 0.0351 -0.0053 0.1522 0.056 Uiso 1 1 calc R . . . .
Cl5S Cl 0.2726(3) 0.1482(2) 0.15987(15) 0.0859(12) Uani 0.706(4) 1 d . . P A 1
Cl6S Cl 0.5608(3) 0.11317(19) 0.16755(13) 0.0753(11) Uani 0.706(4) 1 d . . P A
1
Cl4S Cl 0.4542(3) 0.25926(19) 0.20912(12) 0.0707(10) Uani 0.706(4) 1 d . . P A
1
C2S C 0.4386(13) 0.1926(8) 0.1620(4) 0.054(3) Uani 0.706(4) 1 d . . P A 1
H2S H 0.4558 0.2216 0.1306 0.065 Uiso 0.706(4) 1 calc R . P A 1
Cl2S Cl 0.3972(11) 0.0469(7) 0.1786(5) 0.123(4) Uani 0.294(4) 1 d . . P A 2
Cl3S Cl 0.5968(9) 0.1701(7) 0.2053(3) 0.095(3) Uani 0.294(4) 1 d . . P A 2
Cl1S Cl 0.3242(10) 0.2159(6) 0.1750(4) 0.106(4) Uani 0.294(4) 1 d . . P A 2
C1S C 0.456(4) 0.150(3) 0.1637(17) 0.091(9) Uani 0.294(4) 1 d . . P A 2
H1S H 0.4880 0.1540 0.1291 0.109 Uiso 0.294(4) 1 calc R . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O9 1.426(5) . ?
S1 O10 1.425(5) . ?
S1 N2 1.619(5) . ?
S1 C29 1.753(7) . ?
O5 C14 1.223(7) . ?
O2 C2 1.190(10) . ?
O7 C24 1.222(7) . ?
O8 C24 1.346(7) . ?
O8 C25 1.458(8) . ?
O3 C5 1.219(7) . ?
O4 C11 1.235(7) . ?
O1 C2 1.305(9) . ?
O1 C1 1.422(10) . ?
O6 C21 1.218(7) . ?
N6 C24 1.338(8) . ?
N6 C22 1.444(7) . ?
N3 C10 1.454(7) . ?
N3 C11 1.331(7) . ?
N2 C7 1.479(8) . ?
N2 C8 1.461(8) . ?
N4 C12 1.453(7) . ?
N4 C14 1.359(8) . ?
N1 C5 1.340(7) . ?
N1 C3 1.454(8) . ?
N5 C20 1.460(7) . ?
N5 C21 1.343(7) . ?
C23 C22 1.517(9) . ?
C12 C13 1.521(8) . ?
C12 C11 1.528(8) . ?
C14 C15 1.523(8) . ?
C29 C30 1.379(10) . ?
C29 C35 1.379(10) . ?
C7 C6 1.523(8) . ?
C30 C31 1.377(11) . ?
C15 C20 1.542(9) . ?
C15 C16 1.550(9) . ?
C28 C25 1.526(10) . ?
C6 C5 1.520(8) . ?
C6 C10 1.546(8) . ?
C27 C25 1.491(10) . ?
C4 C3 1.523(10) . ?
C26 C25 1.510(11) . ?
C20 C19 1.514(9) . ?
C16 C17 1.518(11) . ?
C17 C18 1.511(11) . ?
C19 C18 1.522(10) . ?
C21 C22 1.520(8) . ?
C9 C8 1.526(9) . ?
C9 C10 1.524(9) . ?
C31 C32 1.371(13) . ?
C2 C3 1.495(11) . ?
C32 C33 1.517(12) . ?
C32 C34 1.380(13) . ?
C34 C35 1.386(11) . ?
Cl5S C2S 1.758(13) . ?
Cl6S C2S 1.773(13) . ?
Cl4S C2S 1.709(14) . ?
Cl2S C1S 1.85(5) . ?
Cl3S C1S 1.80(4) . ?
Cl1S C1S 1.70(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
O9 S1 N2 107.6(3) . . ?
O9 S1 C29 107.9(3) . . ?
O10 S1 O9 120.1(3) . . ?
O10 S1 N2 105.9(3) . . ?
O10 S1 C29 106.7(3) . . ?
N2 S1 C29 108.3(3) . . ?
C24 O8 C25 121.7(5) . . ?
C2 O1 C1 118.3(7) . . ?
C24 N6 C22 121.7(5) . . ?
C11 N3 C10 121.7(5) . . ?
C7 N2 S1 118.0(4) . . ?
C8 N2 S1 120.8(4) . . ?
C8 N2 C7 113.0(5) . . ?
C14 N4 C12 119.9(5) . . ?
C5 N1 C3 123.0(5) . . ?
C21 N5 C20 122.8(5) . . ?
N4 C12 C13 110.4(5) . . ?
N4 C12 C11 114.0(5) . . ?
C13 C12 C11 110.1(5) . . ?
O5 C14 N4 119.5(6) . . ?
O5 C14 C15 123.5(5) . . ?
N4 C14 C15 117.0(5) . . ?
C30 C29 S1 121.3(6) . . ?
C35 C29 S1 118.7(6) . . ?
C35 C29 C30 120.0(7) . . ?
N2 C7 C6 109.4(5) . . ?
C31 C30 C29 119.5(8) . . ?
C14 C15 C20 114.4(5) . . ?
C14 C15 C16 112.1(5) . . ?
C20 C15 C16 108.0(5) . . ?
C7 C6 C10 107.2(5) . . ?
C5 C6 C7 116.4(5) . . ?
C5 C6 C10 111.9(5) . . ?
N5 C20 C15 111.5(5) . . ?
N5 C20 C19 110.9(5) . . ?
C19 C20 C15 111.4(5) . . ?
C17 C16 C15 113.4(6) . . ?
C18 C17 C16 111.5(6) . . ?
C20 C19 C18 109.6(6) . . ?
C17 C18 C19 110.8(6) . . ?
O6 C21 N5 124.4(5) . . ?
O6 C21 C22 122.1(5) . . ?
N5 C21 C22 113.4(5) . . ?
C10 C9 C8 111.4(5) . . ?
O7 C24 O8 125.9(6) . . ?
O7 C24 N6 124.9(6) . . ?
N6 C24 O8 109.3(5) . . ?
O3 C5 N1 120.1(6) . . ?
O3 C5 C6 121.4(5) . . ?
N1 C5 C6 118.4(5) . . ?
O8 C25 C28 101.9(5) . . ?
O8 C25 C27 111.8(6) . . ?
O8 C25 C26 109.1(6) . . ?
C27 C25 C28 109.5(6) . . ?
C27 C25 C26 112.9(6) . . ?
C26 C25 C28 111.2(6) . . ?
C32 C31 C30 122.0(9) . . ?
O2 C2 O1 121.9(8) . . ?
O2 C2 C3 125.6(8) . . ?
O1 C2 C3 112.4(7) . . ?
C31 C32 C33 122.8(10) . . ?
C31 C32 C34 117.7(8) . . ?
C34 C32 C33 119.5(10) . . ?
N2 C8 C9 107.9(5) . . ?
N3 C10 C6 112.7(5) . . ?
N3 C10 C9 111.4(5) . . ?
C9 C10 C6 111.3(5) . . ?
O4 C11 N3 123.2(6) . . ?
O4 C11 C12 119.7(5) . . ?
N3 C11 C12 117.0(5) . . ?
N6 C22 C23 108.3(5) . . ?
N6 C22 C21 110.7(5) . . ?
C23 C22 C21 110.0(5) . . ?
C32 C34 C35 121.7(9) . . ?
C29 C35 C34 119.1(8) . . ?
N1 C3 C4 110.0(6) . . ?
N1 C3 C2 111.7(6) . . ?
C2 C3 C4 108.1(7) . . ?
Cl5S C2S Cl6S 107.0(7) . . ?
Cl4S C2S Cl5S 112.1(7) . . ?
Cl4S C2S Cl6S 111.0(7) . . ?
Cl3S C1S Cl2S 105(2) . . ?
Cl1S C1S Cl2S 109(2) . . ?
Cl1S C1S Cl3S 109(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 N2 C7 C6 -146.4(4) . . . . ?
S1 N2 C8 C9 151.3(4) . . . . ?
S1 C29 C30 C31 -179.5(6) . . . . ?
S1 C29 C35 C34 178.6(6) . . . . ?
O9 S1 N2 C7 -177.0(4) . . . . ?
O9 S1 N2 C8 -30.5(5) . . . . ?
O9 S1 C29 C30 -139.8(6) . . . . ?
O9 S1 C29 C35 41.2(6) . . . . ?
O5 C14 C15 C20 100.1(7) . . . . ?
O5 C14 C15 C16 -23.3(9) . . . . ?
O2 C2 C3 N1 -5.7(12) . . . . ?
O2 C2 C3 C4 115.4(10) . . . . ?
O10 S1 N2 C7 53.5(5) . . . . ?
O10 S1 N2 C8 -160.1(5) . . . . ?
O10 S1 C29 C30 -9.5(7) . . . . ?
O10 S1 C29 C35 171.5(5) . . . . ?
O1 C2 C3 N1 172.2(6) . . . . ?
O1 C2 C3 C4 -66.7(8) . . . . ?
O6 C21 C22 N6 -33.9(8) . . . . ?
O6 C21 C22 C23 85.8(7) . . . . ?
N2 S1 C29 C30 104.0(6) . . . . ?
N2 S1 C29 C35 -75.0(6) . . . . ?
N2 C7 C6 C5 67.0(7) . . . . ?
N2 C7 C6 C10 -59.0(6) . . . . ?
N4 C12 C11 O4 149.9(6) . . . . ?
N4 C12 C11 N3 -32.6(8) . . . . ?
N4 C14 C15 C20 -81.6(7) . . . . ?
N4 C14 C15 C16 155.0(6) . . . . ?
N5 C20 C19 C18 173.8(6) . . . . ?
N5 C21 C22 N6 149.3(5) . . . . ?
N5 C21 C22 C23 -91.0(6) . . . . ?
C12 N4 C14 O5 8.8(9) . . . . ?
C12 N4 C14 C15 -169.5(5) . . . . ?
C14 N4 C12 C13 165.9(5) . . . . ?
C14 N4 C12 C11 -69.6(7) . . . . ?
C14 C15 C20 N5 56.0(7) . . . . ?
C14 C15 C20 C19 -68.5(7) . . . . ?
C14 C15 C16 C17 73.9(8) . . . . ?
C29 S1 N2 C7 -60.6(5) . . . . ?
C29 S1 N2 C8 85.8(5) . . . . ?
C29 C30 C31 C32 0.1(13) . . . . ?
C7 N2 C8 C9 -60.7(6) . . . . ?
C7 C6 C5 O3 -177.2(6) . . . . ?
C7 C6 C5 N1 5.7(8) . . . . ?
C7 C6 C10 N3 -177.9(5) . . . . ?
C7 C6 C10 C9 56.1(6) . . . . ?
C30 C29 C35 C34 -0.4(11) . . . . ?
C30 C31 C32 C33 178.7(8) . . . . ?
C30 C31 C32 C34 1.1(13) . . . . ?
C15 C20 C19 C18 -61.3(7) . . . . ?
C15 C16 C17 C18 53.2(8) . . . . ?
C20 N5 C21 O6 5.6(9) . . . . ?
C20 N5 C21 C22 -177.8(5) . . . . ?
C20 C15 C16 C17 -53.0(8) . . . . ?
C20 C19 C18 C17 59.2(9) . . . . ?
C16 C15 C20 N5 -178.4(5) . . . . ?
C16 C15 C20 C19 57.1(7) . . . . ?
C16 C17 C18 C19 -55.1(9) . . . . ?
C13 C12 C11 O4 -85.4(8) . . . . ?
C13 C12 C11 N3 92.1(7) . . . . ?
C21 N5 C20 C15 77.9(7) . . . . ?
C21 N5 C20 C19 -157.3(6) . . . . ?
C24 O8 C25 C28 -179.6(6) . . . . ?
C24 O8 C25 C27 -62.8(8) . . . . ?
C24 O8 C25 C26 62.8(8) . . . . ?
C24 N6 C22 C23 -171.5(6) . . . . ?
C24 N6 C22 C21 -50.8(8) . . . . ?
C5 N1 C3 C4 165.4(7) . . . . ?
C5 N1 C3 C2 -74.6(8) . . . . ?
C5 C6 C10 N3 53.4(6) . . . . ?
C5 C6 C10 C9 -72.6(6) . . . . ?
C25 O8 C24 O7 11.2(10) . . . . ?
C25 O8 C24 N6 -168.3(6) . . . . ?
C31 C32 C34 C35 -2.1(12) . . . . ?
C32 C34 C35 C29 1.7(12) . . . . ?
C8 N2 C7 C6 64.6(6) . . . . ?
C8 C9 C10 N3 177.8(5) . . . . ?
C8 C9 C10 C6 -55.5(7) . . . . ?
C1 O1 C2 O2 -8.4(13) . . . . ?
C1 O1 C2 C3 173.6(7) . . . . ?
C10 N3 C11 O4 -6.3(10) . . . . ?
C10 N3 C11 C12 176.3(5) . . . . ?
C10 C6 C5 O3 -53.5(8) . . . . ?
C10 C6 C5 N1 129.3(6) . . . . ?
C10 C9 C8 N2 55.4(7) . . . . ?
C11 N3 C10 C6 158.1(5) . . . . ?
C11 N3 C10 C9 -75.9(7) . . . . ?
C33 C32 C34 C35 -179.7(8) . . . . ?
C22 N6 C24 O7 -2.5(10) . . . . ?
C22 N6 C24 O8 177.0(5) . . . . ?
C35 C29 C30 C31 -0.5(11) . . . . ?
C3 N1 C5 O3 -2.9(10) . . . . ?
C3 N1 C5 C6 174.3(6) . . . . ?

####################################################################### 
# 
# 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_SLIX004
_database_code_depnum_ccdc_archive 'CCDC 2120488'
loop_
_audit_author_name
_audit_author_address
'Phijae Kang'
;Yonsei University
South Korea
;
_audit_update_record             
;
2021-11-06 deposited with the CCDC.	2021-12-17 downloaded from the CCDC.
;
_audit_creation_date             2020-12-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H73 N7 O9'
_chemical_formula_sum            'C48 H73 N7 O9'
_chemical_formula_weight         892.13
_chemical_absolute_configuration syn
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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           5
_space_group_name_H-M_alt        'C 1 2 1'
_space_group_name_Hall           'C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   43.685(9)
_cell_length_b                   10.180(2)
_cell_length_c                   12.884(3)
_cell_angle_alpha                90
_cell_angle_beta                 103.50(3)
_cell_angle_gamma                90
_cell_volume                     5571(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    60124
_cell_measurement_temperature    100
_cell_measurement_theta_max      33.868
_cell_measurement_theta_min      2.290
_shelx_estimated_absorpt_T_max   0.995
_shelx_estimated_absorpt_T_min   0.983
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_T_max  0.992
_exptl_absorpt_correction_T_min  0.985
_exptl_absorpt_correction_type   Multi-scans
_exptl_absorpt_process_details   HKL3000
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.064
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1928
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.034
_diffrn_reflns_av_unetI/netI     0.0272
_diffrn_reflns_Laue_measured_fraction_full 0.948
_diffrn_reflns_Laue_measured_fraction_max 0.936
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_l_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_number            12496
_diffrn_reflns_point_group_measured_fraction_full 0.939
_diffrn_reflns_point_group_measured_fraction_max 0.927
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.996
_diffrn_reflns_theta_min         1.625
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.948
_diffrn_measured_fraction_theta_max 0.936
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.70000
_diffrn_source                   'Fixed gap multiple wiggler beamline'
_reflns_Friedel_coverage         0.877
_reflns_Friedel_fraction_full    0.929
_reflns_Friedel_fraction_max     0.917
_reflns_number_gt                11687
_reflns_number_total             12496
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.283
_refine_diff_density_min         -0.295
_refine_diff_density_rms         0.060
_refine_ls_abs_structure_details 
;
 Flack x determined using 5225 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.04(18)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     581
_refine_ls_number_reflns         12496
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0455
_refine_ls_restrained_S_all      1.036
_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)+(0.0885P)²+1.6423P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1252
_refine_ls_wR_factor_ref         0.1281
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C5(H5), C10(H10), C14(H14), C19(H19), C23(H23), C28(H28), C39(H39), C44(H44),
 C48(H48), C53(H53)
2.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C15(H15A,H15B), C16(H16A,
 H16B), C17(H17A,H17B), C18(H18A,H18B), C24(H24A,H24B), C26(H26A,H26B),
 C27(H27A,H27B), C40(H40A,H40B), C41(H41A,H41B), C42(H42A,H42B), C43(H43A,H43B),
  C49(H49A,H49B), C50(H50A,H50B), C51(H51A,H51B), C52(H52A,H52B), C58(H58A,H58B)
2.c Aromatic/amide H refined with riding coordinates:
 N2(H2), N11(H11), N20(H20), N36(H36), N45(H45), N54(H54), C60(H60), C61(H61),
 C62(H62), C63(H63), C64(H64)
2.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C)
;
_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
O4 O 0.51783(4) 0.64011(19) 0.89188(13) 0.0311(4) Uani 1 1 d . . . . .
O13 O 0.42272(4) 0.34851(19) 0.79990(14) 0.0320(4) Uani 1 1 d . . . . .
O22 O 0.41972(3) 0.66824(19) 0.68369(14) 0.0318(4) Uani 1 1 d . . . . .
O30 O 0.45124(4) 0.7470(2) 0.45725(16) 0.0351(4) Uani 1 1 d . . . . .
O31 O 0.41853(3) 0.88575(17) 0.51769(14) 0.0278(3) Uani 1 1 d . . . . .
O38 O 0.32583(3) 0.28856(18) 0.51982(13) 0.0265(3) Uani 1 1 d . . . . .
O47 O 0.31952(3) 0.47131(18) 0.72450(13) 0.0272(3) Uani 1 1 d . . . . .
O56 O 0.25854(4) 0.6331(2) 0.34635(15) 0.0382(4) Uani 1 1 d . . . . .
O57 O 0.30286(4) 0.5219(2) 0.33887(14) 0.0367(4) Uani 1 1 d . . . . .
N2 N 0.53336(4) 0.7079(2) 0.74606(17) 0.0298(4) Uani 1 1 d . . . . .
H2 H 0.5325 0.6940 0.6780 0.036 Uiso 1 1 calc R . . . .
N11 N 0.46530(4) 0.4765(2) 0.86227(15) 0.0277(4) Uani 1 1 d . . . . .
H11 H 0.4743 0.5351 0.9099 0.033 Uiso 1 1 calc R . . . .
N20 N 0.38236(4) 0.6013(2) 0.76817(14) 0.0248(4) Uani 1 1 d . . . . .
H20 H 0.3635 0.5667 0.7613 0.030 Uiso 1 1 calc R . . . .
N25 N 0.39996(4) 0.6924(2) 0.44758(16) 0.0266(4) Uani 1 1 d . . . . .
N36 N 0.37468(4) 0.35585(19) 0.60475(15) 0.0224(4) Uani 1 1 d . . . . .
H36 H 0.3910 0.3433 0.6587 0.027 Uiso 1 1 calc R . . . .
N45 N 0.30238(4) 0.2607(2) 0.71759(15) 0.0255(4) Uani 1 1 d . . . . .
H45 H 0.2861 0.2076 0.7038 0.031 Uiso 1 1 calc R . . . .
N54 N 0.28441(4) 0.5070(2) 0.48466(16) 0.0284(4) Uani 1 1 d . . . . .
H54 H 0.3000 0.4514 0.5060 0.034 Uiso 1 1 calc R . . . .
C1 C 0.55286(6) 0.8135(3) 0.8000(2) 0.0389(6) Uani 1 1 d . . . . .
H1A H 0.5734 0.8108 0.7818 0.058 Uiso 1 1 calc GR . . . .
H1B H 0.5557 0.8035 0.8774 0.058 Uiso 1 1 calc GR . . . .
H1C H 0.5427 0.8979 0.7775 0.058 Uiso 1 1 calc GR . . . .
C3 C 0.51659(5) 0.6304(2) 0.79619(18) 0.0264(4) Uani 1 1 d . . . . .
C5 C 0.49500(5) 0.5315(3) 0.72455(18) 0.0283(5) Uani 1 1 d . . . . .
H5 H 0.4763 0.5809 0.6834 0.034 Uiso 1 1 calc R . . . .
C6 C 0.51055(6) 0.4633(3) 0.6431(2) 0.0370(6) Uani 1 1 d . . . . .
H6A H 0.4945 0.4111 0.5928 0.044 Uiso 1 1 calc R . . . .
H6B H 0.5188 0.5307 0.6015 0.044 Uiso 1 1 calc R . . . .
C7 C 0.53736(7) 0.3733(3) 0.6982(2) 0.0403(6) Uani 1 1 d . . . . .
H7A H 0.5541 0.4263 0.7448 0.048 Uiso 1 1 calc R . . . .
H7B H 0.5465 0.3299 0.6437 0.048 Uiso 1 1 calc R . . . .
C8 C 0.52572(7) 0.2691(3) 0.7650(2) 0.0417(6) Uani 1 1 d . . . . .
H8A H 0.5107 0.2100 0.7173 0.050 Uiso 1 1 calc R . . . .
H8B H 0.5438 0.2156 0.8033 0.050 Uiso 1 1 calc R . . . .
C9 C 0.50956(6) 0.3318(3) 0.8455(2) 0.0343(5) Uani 1 1 d . . . . .
H9A H 0.5252 0.3821 0.8988 0.041 Uiso 1 1 calc R . . . .
H9B H 0.5007 0.2623 0.8836 0.041 Uiso 1 1 calc R . . . .
C10 C 0.48297(5) 0.4242(3) 0.78860(18) 0.0281(5) Uani 1 1 d . . . . .
H10 H 0.4679 0.3693 0.7357 0.034 Uiso 1 1 calc R . . . .
C12 C 0.43596(5) 0.4382(2) 0.85959(17) 0.0265(4) Uani 1 1 d . . . . .
C14 C 0.41912(5) 0.5104(3) 0.93337(18) 0.0289(5) Uani 1 1 d . . . . .
H14 H 0.4355 0.5434 0.9956 0.035 Uiso 1 1 calc R . . . .
C15 C 0.39759(6) 0.4179(3) 0.9762(2) 0.0405(6) Uani 1 1 d . . . . .
H15A H 0.4104 0.3479 1.0189 0.049 Uiso 1 1 calc R . . . .
H15B H 0.3828 0.3755 0.9155 0.049 Uiso 1 1 calc R . . . .
C16 C 0.37884(7) 0.4895(4) 1.0457(2) 0.0517(8) Uani 1 1 d . . . . .
H16A H 0.3647 0.4265 1.0701 0.062 Uiso 1 1 calc R . . . .
H16B H 0.3935 0.5262 1.1095 0.062 Uiso 1 1 calc R . . . .
C17 C 0.35939(7) 0.5998(4) 0.9829(2) 0.0512(8) Uani 1 1 d . . . . .
H17A H 0.3477 0.6464 1.0290 0.061 Uiso 1 1 calc R . . . .
H17B H 0.3439 0.5628 0.9212 0.061 Uiso 1 1 calc R . . . .
C18 C 0.38103(7) 0.6962(3) 0.9435(2) 0.0423(6) Uani 1 1 d . . . . .
H18A H 0.3950 0.7386 1.0061 0.051 Uiso 1 1 calc R . . . .
H18B H 0.3680 0.7658 0.9011 0.051 Uiso 1 1 calc R . . . .
C19 C 0.40150(5) 0.6315(3) 0.87465(18) 0.0298(5) Uani 1 1 d . . . . .
H19 H 0.4178 0.6971 0.8660 0.036 Uiso 1 1 calc R . . . .
C21 C 0.39326(4) 0.6261(2) 0.68027(17) 0.0229(4) Uani 1 1 d . . . . .
C23 C 0.37024(4) 0.5972(2) 0.57431(16) 0.0200(4) Uani 1 1 d . . . . .
H23 H 0.3485 0.5985 0.5868 0.024 Uiso 1 1 calc R . . . .
C24 C 0.37197(4) 0.7042(2) 0.49059(17) 0.0240(4) Uani 1 1 d . . . . .
H24A H 0.3530 0.6981 0.4312 0.029 Uiso 1 1 calc R . . . .
H24B H 0.3719 0.7918 0.5239 0.029 Uiso 1 1 calc R . . . .
C26 C 0.40414(6) 0.5629(3) 0.4043(2) 0.0314(5) Uani 1 1 d . . . . .
H26A H 0.4237 0.5620 0.3781 0.038 Uiso 1 1 calc R . . . .
H26B H 0.3863 0.5440 0.3431 0.038 Uiso 1 1 calc R . . . .
C27 C 0.40599(5) 0.4566(3) 0.4894(2) 0.0288(5) Uani 1 1 d . . . . .
H27A H 0.4244 0.4724 0.5494 0.035 Uiso 1 1 calc R . . . .
H27B H 0.4084 0.3691 0.4587 0.035 Uiso 1 1 calc R . . . .
C28 C 0.37560(4) 0.4614(2) 0.52913(17) 0.0227(4) Uani 1 1 d . . . . .
H28 H 0.3578 0.4460 0.4658 0.027 Uiso 1 1 calc R . . . .
C29 C 0.42554(5) 0.7725(3) 0.47481(18) 0.0266(4) Uani 1 1 d . . . . .
C32 C 0.44366(5) 0.9807(3) 0.5625(2) 0.0313(5) Uani 1 1 d . . . . .
C33 C 0.42627(6) 1.0769(3) 0.6190(3) 0.0453(7) Uani 1 1 d . . . . .
H33A H 0.4074 1.1094 0.5685 0.068 Uiso 1 1 calc GR . . . .
H33B H 0.4401 1.1509 0.6467 0.068 Uiso 1 1 calc GR . . . .
H33C H 0.4201 1.0322 0.6783 0.068 Uiso 1 1 calc GR . . . .
C34 C 0.47037(5) 0.9148(3) 0.6423(2) 0.0363(6) Uani 1 1 d . . . . .
H34A H 0.4617 0.8592 0.6905 0.055 Uiso 1 1 calc GR . . . .
H34B H 0.4840 0.9821 0.6838 0.055 Uiso 1 1 calc GR . . . .
H34C H 0.4827 0.8606 0.6040 0.055 Uiso 1 1 calc GR . . . .
C35 C 0.45471(6) 1.0485(3) 0.4719(3) 0.0417(6) Uani 1 1 d . . . . .
H35A H 0.4655 0.9846 0.4360 0.063 Uiso 1 1 calc GR . . . .
H35B H 0.4692 1.1198 0.5011 0.063 Uiso 1 1 calc GR . . . .
H35C H 0.4365 1.0845 0.4205 0.063 Uiso 1 1 calc GR . . . .
C37 C 0.34933(4) 0.2771(2) 0.59343(17) 0.0220(4) Uani 1 1 d . . . . .
C39 C 0.35134(5) 0.1681(2) 0.67573(18) 0.0252(4) Uani 1 1 d . . . . .
H39 H 0.3740 0.1538 0.7109 0.030 Uiso 1 1 calc R . . . .
C40 C 0.33841(5) 0.0409(3) 0.6173(2) 0.0327(5) Uani 1 1 d . . . . .
H40A H 0.3166 0.0562 0.5758 0.039 Uiso 1 1 calc R . . . .
H40B H 0.3513 0.0171 0.5664 0.039 Uiso 1 1 calc R . . . .
C41 C 0.33863(6) -0.0719(3) 0.6943(3) 0.0403(6) Uani 1 1 d . . . . .
H41A H 0.3606 -0.0917 0.7324 0.048 Uiso 1 1 calc R . . . .
H41B H 0.3296 -0.1513 0.6543 0.048 Uiso 1 1 calc R . . . .
C42 C 0.31928(6) -0.0352(3) 0.7749(3) 0.0445(7) Uani 1 1 d . . . . .
H42A H 0.2971 -0.0209 0.7370 0.053 Uiso 1 1 calc R . . . .
H42B H 0.3199 -0.1083 0.8260 0.053 Uiso 1 1 calc R . . . .
C43 C 0.33225(6) 0.0895(3) 0.8358(2) 0.0386(6) Uani 1 1 d . . . . .
H43A H 0.3537 0.0711 0.8795 0.046 Uiso 1 1 calc R . . . .
H43B H 0.3188 0.1127 0.8851 0.046 Uiso 1 1 calc R . . . .
C44 C 0.33386(5) 0.2076(2) 0.76313(18) 0.0272(4) Uani 1 1 d . . . . .
H44 H 0.3465 0.2778 0.8079 0.033 Uiso 1 1 calc R . . . .
C46 C 0.29818(5) 0.3893(2) 0.69673(16) 0.0227(4) Uani 1 1 d . . . . .
C48 C 0.26486(4) 0.4268(2) 0.63662(17) 0.0252(4) Uani 1 1 d . . . . .
H48 H 0.2554 0.3480 0.5950 0.030 Uiso 1 1 calc R . . . .
C49 C 0.24413(5) 0.4610(3) 0.7143(2) 0.0379(6) Uani 1 1 d . . . . .
H49A H 0.2218 0.4607 0.6748 0.046 Uiso 1 1 calc R . . . .
H49B H 0.2468 0.3923 0.7701 0.046 Uiso 1 1 calc R . . . .
C50 C 0.25199(7) 0.5948(3) 0.7679(2) 0.0440(7) Uani 1 1 d . . . . .
H50A H 0.2371 0.6141 0.8132 0.053 Uiso 1 1 calc R . . . .
H50B H 0.2735 0.5925 0.8144 0.053 Uiso 1 1 calc R . . . .
C51 C 0.24998(7) 0.7023(3) 0.6850(2) 0.0457(7) Uani 1 1 d . . . . .
H51A H 0.2559 0.7874 0.7213 0.055 Uiso 1 1 calc R . . . .
H51B H 0.2280 0.7096 0.6424 0.055 Uiso 1 1 calc R . . . .
C52 C 0.27177(6) 0.6729(3) 0.6109(2) 0.0340(5) Uani 1 1 d . . . . .
H52A H 0.2939 0.6735 0.6525 0.041 Uiso 1 1 calc R . . . .
H52B H 0.2694 0.7423 0.5557 0.041 Uiso 1 1 calc R . . . .
C53 C 0.26410(5) 0.5390(2) 0.55674(18) 0.0266(4) Uani 1 1 d . . . . .
H53 H 0.2421 0.5443 0.5122 0.032 Uiso 1 1 calc R . . . .
C55 C 0.27993(5) 0.5598(3) 0.38745(19) 0.0301(5) Uani 1 1 d . . . . .
C58 C 0.30102(6) 0.5755(4) 0.2333(2) 0.0415(6) Uani 1 1 d . . . . .
H58A H 0.3225 0.5841 0.2215 0.050 Uiso 1 1 calc R . . . .
H58B H 0.2915 0.6642 0.2286 0.050 Uiso 1 1 calc R . . . .
C59 C 0.28161(7) 0.4890(3) 0.1478(2) 0.0395(6) Uani 1 1 d . . . . .
C60 C 0.24921(7) 0.5064(4) 0.1146(2) 0.0489(8) Uani 1 1 d . . . . .
H60 H 0.2394 0.5749 0.1448 0.059 Uiso 1 1 calc R . . . .
C61 C 0.23105(8) 0.4250(4) 0.0380(2) 0.0535(8) Uani 1 1 d . . . . .
H61 H 0.2089 0.4375 0.0164 0.064 Uiso 1 1 calc R . . . .
C62 C 0.24511(10) 0.3266(5) -0.0065(3) 0.0612(10) Uani 1 1 d . . . . .
H62 H 0.2329 0.2727 -0.0608 0.073 Uiso 1 1 calc R . . . .
C63 C 0.27708(11) 0.3057(6) 0.0277(4) 0.0780(13) Uani 1 1 d . . . . .
H63 H 0.2867 0.2355 -0.0015 0.094 Uiso 1 1 calc R . . . .
C64 C 0.29545(9) 0.3875(5) 0.1050(4) 0.0671(11) Uani 1 1 d . . . . .
H64 H 0.3175 0.3729 0.1281 0.081 Uiso 1 1 calc R . . . .


_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
O4 C3 1.226(3) . ?
O13 C12 1.245(3) . ?
O22 C21 1.224(3) . ?
O30 C29 1.224(3) . ?
O31 C29 1.344(3) . ?
O31 C32 1.475(3) . ?
O38 C37 1.229(3) . ?
O47 C46 1.240(3) . ?
O56 C55 1.216(3) . ?
O57 C55 1.355(3) . ?
O57 C58 1.450(3) . ?
N2 C1 1.445(3) . ?
N2 C3 1.341(3) . ?
N11 C10 1.457(3) . ?
N11 C12 1.333(3) . ?
N20 C19 1.463(3) . ?
N20 C21 1.351(3) . ?
N25 C24 1.460(3) . ?
N25 C26 1.460(3) . ?
N25 C29 1.362(3) . ?
N36 C28 1.457(3) . ?
N36 C37 1.348(3) . ?
N45 C44 1.467(3) . ?
N45 C46 1.340(3) . ?
N54 C53 1.463(3) . ?
N54 C55 1.335(3) . ?
C3 C5 1.532(3) . ?
C5 C6 1.542(4) . ?
C5 C10 1.534(3) . ?
C6 C7 1.525(4) . ?
C7 C8 1.526(4) . ?
C8 C9 1.524(4) . ?
C9 C10 1.541(3) . ?
C12 C14 1.520(3) . ?
C14 C15 1.523(4) . ?
C14 C19 1.553(3) . ?
C15 C16 1.532(5) . ?
C16 C17 1.522(5) . ?
C17 C18 1.529(5) . ?
C18 C19 1.546(4) . ?
C21 C23 1.523(3) . ?
C23 C24 1.547(3) . ?
C23 C28 1.539(3) . ?
C26 C27 1.528(4) . ?
C27 C28 1.531(3) . ?
C32 C33 1.525(4) . ?
C32 C34 1.519(3) . ?
C32 C35 1.528(4) . ?
C37 C39 1.523(3) . ?
C39 C40 1.537(3) . ?
C39 C44 1.554(3) . ?
C40 C41 1.516(4) . ?
C41 C42 1.530(4) . ?
C42 C43 1.529(5) . ?
C43 C44 1.535(4) . ?
C46 C48 1.529(3) . ?
C48 C49 1.538(3) . ?
C48 C53 1.532(3) . ?
C49 C50 1.530(4) . ?
C50 C51 1.518(5) . ?
C51 C52 1.527(4) . ?
C52 C53 1.532(4) . ?
C58 C59 1.507(5) . ?
C59 C60 1.391(4) . ?
C59 C64 1.376(5) . ?
C60 C61 1.387(5) . ?
C61 C62 1.368(6) . ?
C62 C63 1.379(7) . ?
C63 C64 1.399(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
C29 O31 C32 120.17(17) . . ?
C55 O57 C58 116.1(2) . . ?
C3 N2 C1 122.2(2) . . ?
C12 N11 C10 121.9(2) . . ?
C21 N20 C19 120.71(18) . . ?
C26 N25 C24 114.20(18) . . ?
C29 N25 C24 124.2(2) . . ?
C29 N25 C26 118.11(19) . . ?
C37 N36 C28 121.11(17) . . ?
C46 N45 C44 120.83(19) . . ?
C55 N54 C53 121.88(19) . . ?
O4 C3 N2 122.4(2) . . ?
O4 C3 C5 122.4(2) . . ?
N2 C3 C5 115.2(2) . . ?
C3 C5 C6 113.49(19) . . ?
C3 C5 C10 112.56(18) . . ?
C10 C5 C6 107.8(2) . . ?
C7 C6 C5 111.5(2) . . ?
C6 C7 C8 111.0(2) . . ?
C9 C8 C7 111.2(2) . . ?
C8 C9 C10 110.5(2) . . ?
N11 C10 C5 113.0(2) . . ?
N11 C10 C9 111.63(19) . . ?
C5 C10 C9 112.07(19) . . ?
O13 C12 N11 122.4(2) . . ?
O13 C12 C14 121.19(19) . . ?
N11 C12 C14 116.4(2) . . ?
C12 C14 C15 110.9(2) . . ?
C12 C14 C19 109.65(18) . . ?
C15 C14 C19 112.9(2) . . ?
C14 C15 C16 112.2(3) . . ?
C17 C16 C15 110.4(2) . . ?
C16 C17 C18 109.8(2) . . ?
C17 C18 C19 113.7(3) . . ?
N20 C19 C14 113.6(2) . . ?
N20 C19 C18 110.31(18) . . ?
C18 C19 C14 110.2(2) . . ?
O22 C21 N20 123.38(19) . . ?
O22 C21 C23 121.3(2) . . ?
N20 C21 C23 115.29(17) . . ?
C21 C23 C24 111.08(17) . . ?
C21 C23 C28 112.67(16) . . ?
C28 C23 C24 109.40(17) . . ?
N25 C24 C23 112.84(17) . . ?
N25 C26 C27 110.82(19) . . ?
C26 C27 C28 108.22(19) . . ?
N36 C28 C23 112.29(17) . . ?
N36 C28 C27 111.20(18) . . ?
C27 C28 C23 112.04(17) . . ?
O30 C29 O31 124.4(2) . . ?
O30 C29 N25 124.0(2) . . ?
O31 C29 N25 111.57(18) . . ?
O31 C32 C33 101.52(18) . . ?
O31 C32 C34 111.1(2) . . ?
O31 C32 C35 109.6(2) . . ?
C33 C32 C35 110.9(2) . . ?
C34 C32 C33 110.5(2) . . ?
C34 C32 C35 112.7(2) . . ?
O38 C37 N36 122.9(2) . . ?
O38 C37 C39 120.55(19) . . ?
N36 C37 C39 116.48(18) . . ?
C37 C39 C40 108.51(19) . . ?
C37 C39 C44 110.96(18) . . ?
C40 C39 C44 112.74(19) . . ?
C41 C40 C39 111.8(2) . . ?
C40 C41 C42 109.9(2) . . ?
C43 C42 C41 110.7(2) . . ?
C42 C43 C44 113.7(2) . . ?
N45 C44 C39 112.27(18) . . ?
N45 C44 C43 111.15(19) . . ?
C43 C44 C39 109.8(2) . . ?
O47 C46 N45 122.74(19) . . ?
O47 C46 C48 122.7(2) . . ?
N45 C46 C48 114.53(19) . . ?
C46 C48 C49 111.25(18) . . ?
C46 C48 C53 113.27(17) . . ?
C53 C48 C49 110.2(2) . . ?
C50 C49 C48 113.0(2) . . ?
C51 C50 C49 110.7(2) . . ?
C50 C51 C52 110.9(2) . . ?
C51 C52 C53 110.9(2) . . ?
N54 C53 C48 109.83(19) . . ?
N54 C53 C52 112.7(2) . . ?
C52 C53 C48 112.90(19) . . ?
O56 C55 O57 123.3(2) . . ?
O56 C55 N54 125.8(2) . . ?
N54 C55 O57 110.9(2) . . ?
O57 C58 C59 111.4(2) . . ?
C60 C59 C58 120.6(3) . . ?
C64 C59 C58 120.4(3) . . ?
C64 C59 C60 118.9(3) . . ?
C61 C60 C59 121.0(3) . . ?
C62 C61 C60 119.8(3) . . ?
C61 C62 C63 120.0(4) . . ?
C62 C63 C64 120.4(4) . . ?
C59 C64 C63 120.0(4) . . ?

_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 0.527 0.000 637.5 169.7 ?
2 0.500 0.027 0.000 637.5 169.7 ?

_olex2_submission_special_instructions 'No special instructions were received'
