# Supplementary Information (SI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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 
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data_0613_5150_1_0m
_database_code_depnum_ccdc_archive 'CCDC 2480481'
loop_
_audit_author_name
_audit_author_address
Br-CN
;no
China
;
_audit_update_record             
;
2025-08-14 deposited with the CCDC.	2025-12-12 downloaded from the CCDC.
;
_audit_creation_date             2025-06-16
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.03.04 svn.red2d20d0 for OlexSys, GUI svn.r7188)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        XM-1
_chemical_formula_moiety         '2(C35 H30 Br N3)'
_chemical_formula_sum            'C70 H60 Br2 N6'
_chemical_formula_weight         1145.06
_chemical_absolute_configuration unk
_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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           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                   14.7393(5)
_cell_length_b                   8.7872(3)
_cell_length_c                   22.5044(8)
_cell_angle_alpha                90
_cell_angle_beta                 89.9950(10)
_cell_angle_gamma                90
_cell_volume                     2914.71(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9920
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      20.555
_cell_measurement_theta_min      2.489
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.438
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6413
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0887 before and 0.0770 after correction.
The Ratio of minimum to maximum transmission is 0.8606.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1184
_exptl_crystal_preparation       NONE
_exptl_crystal_recrystallization_method ONNE
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0581
_diffrn_reflns_av_unetI/netI     0.0819
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            39221
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        25.037
_diffrn_reflns_theta_max         25.037
_diffrn_reflns_theta_min         2.699
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  BrukerD8Ques
_diffrn_measurement_method       none
_diffrn_oxdiff_ac3_digest_hkl    010bcf8fdaf0296b4868b46baef2e6c24167af
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71076
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.820
_reflns_Friedel_fraction_full    0.942
_reflns_Friedel_fraction_max     0.942
_reflns_number_gt                6315
_reflns_number_total             10020
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.284
_refine_diff_density_min         -0.324
_refine_diff_density_rms         0.043
_refine_ls_abs_structure_details 
;
 Flack x determined using 2197 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.027(5)
_refine_ls_extinction_coef       0.0028(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     708
_refine_ls_number_reflns         10020
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0966
_refine_ls_R_factor_gt           0.0406
_refine_ls_restrained_S_all      0.996
_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)+(0.0302P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0688
_refine_ls_wR_factor_ref         0.0818
_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:
 C00Q(H00Q), C01C(H01m)
2.b Secondary CH2 refined with riding coordinates:
 C27(H27a,H27b), C00A(H00a,H00b), C00W(H00c,H00d), C017(H01a,H01b)
2.c Aromatic/amide H refined with riding coordinates:
 C00M(H00M), C00N(H00N), C00O(H00O), C00P(H00P), C00R(H00R), C00T(H00T),
 C00X(H00X), C00Y(H00Y), C010(H010), C012(H012), C013(H013), C014(H014),
 C015(H015), C016(H016), C019(H019), C01G(H01G), C01H(H01H), C01I(H01I),
 C01J(H01n), C01K(H01K), C01L(H01r), C01M(H01s), C01N(H01t), C01O(H01O),
 C01P(H01P), C01Q(H01Q), C01R(H01v), C01S(H01x), C01T(H01y), C01U(H01U),
 C01V(H01z), C01W(H01W), C020(H020), C021(H021), C022(H022), C024(H024),
 C025(H025), C026(H026)
2.d Idealised Me refined as rotating group:
 C01X(H01c,H01d,H01e), C01Y(H01f,H01j,H01l), C01Z(H01,H,Ha), C023(H02a,H02b,
 H02c)
;
_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
Br01 Br 0.41810(4) 1.03463(7) 0.41978(3) 0.0696(2) Uani 1 1 d . . . . .
Br02 Br 0.08195(5) -0.03526(7) -0.08038(3) 0.0725(2) Uani 1 1 d . . . . .
N003 N 0.2106(2) 0.1691(5) 0.62728(19) 0.0399(10) Uani 1 1 d . . . . .
N004 N 0.2892(3) 0.8304(5) 0.1278(2) 0.0427(10) Uani 1 1 d . . . . .
N005 N 0.2583(4) 0.6295(7) -0.0997(3) 0.0789(17) Uani 1 1 d . . . . .
N006 N 0.2424(4) 0.3705(6) 0.3997(3) 0.0743(16) Uani 1 1 d . . . . .
C27 C 0.2855(3) 0.2635(6) 0.5406(2) 0.0393(13) Uani 1 1 d . . . . .
H27A H 0.279831 0.159755 0.526375 0.047 Uiso 1 1 calc R U . . .
H27B H 0.342464 0.303331 0.525546 0.047 Uiso 1 1 calc R U . . .
C008 C 0.1158(3) 0.0247(6) 0.6907(2) 0.0413(12) Uani 1 1 d . . . . .
C009 C 0.2544(4) 0.6408(6) 0.5089(2) 0.0458(14) Uani 1 1 d . . . . .
C00A C 0.2141(3) 0.7361(6) 0.0410(2) 0.0401(13) Uani 1 1 d . . . . .
H00A H 0.219857 0.839913 0.026746 0.048 Uiso 1 1 calc R U . . .
H00B H 0.157001 0.696618 0.026107 0.048 Uiso 1 1 calc R U . . .
C00B C 0.2260(4) 0.3682(7) 0.4491(3) 0.0531(16) Uani 1 1 d . . . . .
C00C C 0.2095(3) 0.7398(5) 0.1086(2) 0.0372(12) Uani 1 1 d . . . . .
C00D C 0.2906(3) 0.2599(5) 0.6086(2) 0.0378(13) Uani 1 1 d . . . . .
C00E C 0.2459(4) 0.3584(6) 0.0093(2) 0.0460(14) Uani 1 1 d . . . . .
C00F C 0.2737(4) 0.6314(7) -0.0506(3) 0.0560(16) Uani 1 1 d . . . . .
C00G C 0.2073(3) 0.3586(6) 0.5136(2) 0.0453(14) Uani 1 1 d . . . . .
C00H C 0.3790(3) 0.1802(6) 0.6245(2) 0.0371(12) Uani 1 1 d . . . . .
C00I C 0.3840(3) 0.9744(6) 0.1910(2) 0.0417(12) Uani 1 1 d . . . . .
C00J C 0.3516(4) 0.8728(6) 0.4546(2) 0.0461(13) Uani 1 1 d . . . . .
C00K C 0.2630(3) 0.1339(6) 0.7320(2) 0.0404(12) Uani 1 1 d . . . . .
C00L C 0.1482(4) 0.1276(6) -0.0455(2) 0.0492(14) Uani 1 1 d . . . . .
C00M C 0.2404(4) 0.1188(6) -0.0429(2) 0.0516(14) Uani 1 1 d . . . . .
H00M H 0.270472 0.035921 -0.059392 0.062 Uiso 1 1 calc R U . . .
C00N C 0.2590(4) 0.8810(6) 0.4572(2) 0.0505(14) Uani 1 1 d . . . . .
H00N H 0.228526 0.963428 0.440561 0.061 Uiso 1 1 calc R U . . .
C00O C 0.3482(4) 0.6348(6) 0.5043(2) 0.0502(14) Uani 1 1 d . . . . .
H00O H 0.379109 0.551710 0.519934 0.060 Uiso 1 1 calc R U . . .
C00P C 0.3958(3) 0.0330(7) 0.6031(2) 0.0474(13) Uani 1 1 d . . . . .
H00P H 0.352602 -0.014120 0.579271 0.057 Uiso 1 1 calc R U . . .
C00Q C 0.1957(3) 0.5232(7) 0.5402(2) 0.0496(14) Uani 1 1 d . . . . .
H00Q H 0.132838 0.552555 0.531908 0.059 Uiso 1 1 calc R U . . .
C00R C 0.2430(3) 0.7363(6) 0.2678(2) 0.0478(14) Uani 1 1 d . . . . .
H00R H 0.285571 0.661409 0.259098 0.057 Uiso 1 1 calc R U . . .
C00S C 0.2923(3) 0.6404(6) 0.0136(2) 0.0473(14) Uani 1 1 d . . . . .
C00T C 0.2578(3) 0.2625(6) 0.7676(2) 0.0489(14) Uani 1 1 d . . . . .
H00T H 0.215373 0.337494 0.758807 0.059 Uiso 1 1 calc R U . . .
C00U C 0.2372(3) 0.8653(6) 0.2325(2) 0.0418(13) Uani 1 1 d . . . . .
C00V C 0.1206(3) 0.8201(6) 0.1244(2) 0.0402(13) Uani 1 1 d . . . . .
C00W C 0.2144(3) 0.5756(5) 0.1306(2) 0.0449(14) Uani 1 1 d . . . . .
H00C H 0.158816 0.524799 0.118793 0.054 Uiso 1 1 calc R U . . .
H00D H 0.215423 0.577725 0.173661 0.054 Uiso 1 1 calc R U . . .
C00X C 0.3965(4) 0.7494(6) 0.4771(2) 0.0499(14) Uani 1 1 d . . . . .
H00X H 0.459337 0.742833 0.473927 0.060 Uiso 1 1 calc R U . . .
C00Y C 0.1041(4) 0.9654(8) 0.1032(2) 0.0501(13) Uani 1 1 d . . . . .
H00Y H 0.147490 1.012441 0.079464 0.060 Uiso 1 1 calc R U . . .
C00Z C 0.1187(4) 0.2757(7) 0.5170(3) 0.0577(16) Uani 1 1 d . . . . .
C010 C 0.1036(4) 0.2498(7) -0.0228(2) 0.0525(15) Uani 1 1 d . . . . .
H010 H 0.040723 0.256077 -0.025693 0.063 Uiso 1 1 calc R U . . .
N011 N 0.0508(4) 0.2195(7) 0.5135(3) 0.089(2) Uani 1 1 d . . . . .
C012 C 0.3245(3) 0.0219(7) 0.7472(2) 0.0539(14) Uani 1 1 d . . . . .
H012 H 0.327368 -0.067359 0.725125 0.065 Uiso 1 1 calc R U . . .
C013 C 0.1518(4) 0.3640(6) 0.0045(2) 0.0539(15) Uani 1 1 d . . . . .
H013 H 0.120837 0.447023 0.020179 0.065 Uiso 1 1 calc R U . . .
C014 C 0.2113(4) 0.7656(6) 0.4846(3) 0.0519(15) Uani 1 1 d . . . . .
H014 H 0.148369 0.772072 0.486854 0.062 Uiso 1 1 calc R U . . .
C015 C 0.1754(3) 0.9763(7) 0.2476(2) 0.0535(14) Uani 1 1 d . . . . .
H015 H 0.171884 1.065093 0.225296 0.064 Uiso 1 1 calc R U . . .
C016 C 0.1857(4) 0.7189(7) 0.3157(3) 0.0637(17) Uani 1 1 d . . . . .
H016 H 0.190065 0.632338 0.339255 0.076 Uiso 1 1 calc R U . . .
C017 C 0.2849(3) 0.4238(5) 0.6302(2) 0.0438(13) Uani 1 1 d . . . . .
H01A H 0.340307 0.474904 0.618294 0.053 Uiso 1 1 calc R U . . .
H01B H 0.284073 0.421886 0.673263 0.053 Uiso 1 1 calc R U . . .
C018 C 0.2010(3) 0.1154(6) 0.6796(2) 0.0384(12) Uani 1 1 d . . . . .
C019 C 0.2891(4) 0.2339(7) -0.0155(3) 0.0580(16) Uani 1 1 d . . . . .
H019 H 0.352030 0.227349 -0.013681 0.070 Uiso 1 1 calc R U . . .
C01A C 0.2994(3) 0.8851(6) 0.1800(2) 0.0390(12) Uani 1 1 d . . . . .
C01B C 0.2945(3) 0.4774(7) 0.1096(2) 0.0521(15) Uani 1 1 d . . . . .
C01C C 0.3036(3) 0.4763(7) 0.0406(2) 0.0533(15) Uani 1 1 d . . . . .
H01M H 0.366578 0.447245 0.032500 0.064 Uiso 1 1 calc R U . . .
C01D C 0.3813(4) 0.7224(7) 0.0170(3) 0.0637(17) Uani 1 1 d . . . . .
N01E N 0.4492(4) 0.7803(8) 0.0139(3) 0.094(2) Uani 1 1 d . . . . .
C01F C 0.2049(3) 0.5221(7) 0.6096(2) 0.0516(14) Uani 1 1 d . . . . .
C01G C 0.3144(4) 0.2810(8) 0.8158(3) 0.0631(17) Uani 1 1 d . . . . .
H01G H 0.309765 0.367332 0.839527 0.076 Uiso 1 1 calc R U . . .
C01H C 0.0951(4) -0.0334(8) 0.7458(3) 0.0678(17) Uani 1 1 d . . . . .
H01H H 0.135042 -0.018106 0.777205 0.081 Uiso 1 1 calc R U . . .
C01I C 0.5249(4) 0.1683(9) 0.6723(3) 0.0682(17) Uani 1 1 d . . . . .
H01I H 0.568765 0.214353 0.695955 0.082 Uiso 1 1 calc R U . . .
C01J C 0.0545(4) 0.7539(7) 0.1596(2) 0.0533(15) Uani 1 1 d . . . . .
H01N H 0.063379 0.656413 0.174589 0.064 Uiso 1 1 calc R U . . .
C01K C 0.4457(3) 0.2456(7) 0.6594(2) 0.0524(15) Uani 1 1 d . . . . .
H01K H 0.437114 0.343109 0.674493 0.063 Uiso 1 1 calc R U . . .
C01L C -0.0249(4) 0.8320(9) 0.1726(3) 0.0695(18) Uani 1 1 d . . . . .
H01R H -0.068661 0.786663 0.196548 0.083 Uiso 1 1 calc R U . . .
C01M C 0.4440(4) 1.0016(6) 0.1455(3) 0.0606(16) Uani 1 1 d . . . . .
H01S H 0.431156 0.964762 0.107680 0.073 Uiso 1 1 calc R U . . .
C01N C 0.4049(4) 1.0331(8) 0.2463(3) 0.0657(16) Uani 1 1 d . . . . .
H01T H 0.365098 1.017579 0.277854 0.079 Uiso 1 1 calc R U . . .
C01O C 0.4744(4) -0.0433(8) 0.6165(2) 0.0648(16) Uani 1 1 d . . . . .
H01O H 0.483637 -0.141512 0.602266 0.078 Uiso 1 1 calc R U . . .
C01P C 0.3818(4) 0.0421(8) 0.7953(2) 0.0685(16) Uani 1 1 d . . . . .
H01P H 0.423584 -0.033158 0.805058 0.082 Uiso 1 1 calc R U . . .
C01Q C 0.3772(4) 0.1721(9) 0.8285(3) 0.0688(18) Uani 1 1 d . . . . .
H01Q H 0.417295 0.186290 0.859918 0.083 Uiso 1 1 calc R U . . .
C01R C 0.1185(4) 0.9565(8) 0.2957(3) 0.0671(16) Uani 1 1 d . . . . .
H01V H 0.077067 1.032218 0.305584 0.080 Uiso 1 1 calc R U . . .
C01S C 0.1226(4) 0.8273(9) 0.3289(3) 0.0695(18) Uani 1 1 d . . . . .
H01X H 0.082672 0.812941 0.360382 0.083 Uiso 1 1 calc R U . . .
C01T C 0.0252(4) 1.0420(8) 0.1162(3) 0.0677(16) Uani 1 1 d . . . . .
H01Y H 0.015784 1.139860 0.101718 0.081 Uiso 1 1 calc R U . . .
C01U C 0.0550(4) -0.0021(6) 0.6450(3) 0.0604(16) Uani 1 1 d . . . . .
H01U H 0.067348 0.035252 0.607221 0.072 Uiso 1 1 calc R U . . .
C01V C -0.0394(4) 0.9734(10) 0.1508(3) 0.0748(19) Uani 1 1 d . . . . .
H01Z H -0.093301 1.024011 0.159255 0.090 Uiso 1 1 calc R U . . .
C01W C 0.5395(4) 0.0260(9) 0.6510(3) 0.0724(18) Uani 1 1 d . . . . .
H01W H 0.593292 -0.024508 0.659633 0.087 Uiso 1 1 calc R U . . .
C01X C 0.2225(5) 0.6845(7) 0.6322(3) 0.075(2) Uani 1 1 d . . . . .
H01C H 0.280052 0.719535 0.617754 0.112 Uiso 1 1 calc R U . . .
H01D H 0.222937 0.684500 0.674907 0.112 Uiso 1 1 calc R U . . .
H01E H 0.175352 0.750905 0.618261 0.112 Uiso 1 1 calc R U . . .
C01Y C 0.1140(3) 0.4701(7) 0.6375(3) 0.0733(18) Uani 1 1 d . . . . .
H01F H 0.067706 0.543553 0.628743 0.110 Uiso 1 1 calc R U . . .
H01J H 0.121001 0.461351 0.679769 0.110 Uiso 1 1 calc R U . . .
H01L H 0.097050 0.373139 0.621288 0.110 Uiso 1 1 calc R U . . .
C01Z C 0.2770(5) 0.3160(7) 0.1324(3) 0.077(2) Uani 1 1 d . . . . .
H01 H 0.280364 0.315097 0.174965 0.115 Uiso 1 1 calc R U . . .
H H 0.321816 0.248123 0.116382 0.115 Uiso 1 1 calc R U . . .
HA H 0.217704 0.283381 0.120059 0.115 Uiso 1 1 calc R U . . .
C020 C -0.0425(5) -0.1387(8) 0.7101(4) 0.081(2) Uani 1 1 d . . . . .
H020 H -0.095790 -0.193181 0.716153 0.097 Uiso 1 1 calc R U . . .
C021 C 0.5218(4) 1.0811(8) 0.1545(4) 0.079(2) Uani 1 1 d . . . . .
H021 H 0.561270 1.098026 0.122997 0.094 Uiso 1 1 calc R U . . .
C022 C 0.5425(4) 1.1362(8) 0.2096(4) 0.081(2) Uani 1 1 d . . . . .
H022 H 0.596549 1.188593 0.215470 0.097 Uiso 1 1 calc R U . . .
C023 C 0.3853(3) 0.5286(8) 0.1375(3) 0.0756(18) Uani 1 1 d . . . . .
H02A H 0.401270 0.627351 0.122502 0.113 Uiso 1 1 calc R U . . .
H02B H 0.431952 0.456990 0.127380 0.113 Uiso 1 1 calc R U . . .
H02C H 0.378944 0.533406 0.179889 0.113 Uiso 1 1 calc R U . . .
C024 C -0.0228(4) -0.0828(7) 0.6548(4) 0.078(2) Uani 1 1 d . . . . .
H024 H -0.062851 -0.099860 0.623513 0.094 Uiso 1 1 calc R U . . .
C025 C 0.0145(5) -0.1155(8) 0.7554(4) 0.086(2) Uani 1 1 d . . . . .
H025 H 0.000990 -0.153366 0.792923 0.104 Uiso 1 1 calc R U . . .
C026 C 0.4846(5) 1.1151(8) 0.2557(3) 0.086(2) Uani 1 1 d . . . . .
H026 H 0.497863 1.154737 0.293003 0.103 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br01 C00J 1.897(5) . ?
Br02 C00L 1.902(5) . ?
N003 C00D 1.484(6) . ?
N003 C018 1.277(6) . ?
N004 C00C 1.483(6) . ?
N004 C01A 1.276(6) . ?
N005 C00F 1.127(7) . ?
N006 C00B 1.137(7) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C00D 1.532(6) . ?
C27 C00G 1.548(7) . ?
C008 C018 1.509(7) . ?
C008 C01H 1.374(7) . ?
C008 C01U 1.383(7) . ?
C009 C00O 1.387(7) . ?
C009 C00Q 1.520(7) . ?
C009 C014 1.381(7) . ?
C00A H00A 0.9700 . ?
C00A H00B 0.9700 . ?
C00A C00C 1.524(7) . ?
C00A C00S 1.554(7) . ?
C00B C00G 1.481(9) . ?
C00C C00V 1.530(7) . ?
C00C C00W 1.527(7) . ?
C00D C00H 1.522(7) . ?
C00D C017 1.522(7) . ?
C00E C013 1.392(7) . ?
C00E C019 1.383(7) . ?
C00E C01C 1.515(7) . ?
C00F C00S 1.473(9) . ?
C00G C00Q 1.574(8) . ?
C00G C00Z 1.497(8) . ?
C00H C00P 1.402(8) . ?
C00H C01K 1.384(7) . ?
C00I C01A 1.494(7) . ?
C00I C01M 1.374(7) . ?
C00I C01N 1.384(7) . ?
C00J C00N 1.368(7) . ?
C00J C00X 1.368(7) . ?
C00K C00T 1.388(7) . ?
C00K C012 1.381(7) . ?
C00K C018 1.499(7) . ?
C00L C00M 1.362(7) . ?
C00L C010 1.359(7) . ?
C00M H00M 0.9300 . ?
C00M C019 1.385(7) . ?
C00N H00N 0.9300 . ?
C00N C014 1.381(7) . ?
C00O H00O 0.9300 . ?
C00O C00X 1.377(7) . ?
C00P H00P 0.9300 . ?
C00P C01O 1.371(7) . ?
C00Q H00Q 0.9800 . ?
C00Q C01F 1.568(7) . ?
C00R H00R 0.9300 . ?
C00R C00U 1.387(7) . ?
C00R C016 1.378(7) . ?
C00S C01C 1.574(8) . ?
C00S C01D 1.498(8) . ?
C00T H00T 0.9300 . ?
C00T C01G 1.378(7) . ?
C00U C015 1.378(7) . ?
C00U C01A 1.505(7) . ?
C00V C00Y 1.385(8) . ?
C00V C01J 1.384(7) . ?
C00W H00C 0.9700 . ?
C00W H00D 0.9700 . ?
C00W C01B 1.537(7) . ?
C00X H00X 0.9300 . ?
C00Y H00Y 0.9300 . ?
C00Y C01T 1.376(7) . ?
C00Z N011 1.118(7) . ?
C010 H010 0.9300 . ?
C010 C013 1.375(7) . ?
C012 H012 0.9300 . ?
C012 C01P 1.384(7) . ?
C013 H013 0.9300 . ?
C014 H014 0.9300 . ?
C015 H015 0.9300 . ?
C015 C01R 1.380(7) . ?
C016 H016 0.9300 . ?
C016 C01S 1.363(9) . ?
C017 H01A 0.9700 . ?
C017 H01B 0.9700 . ?
C017 C01F 1.533(7) . ?
C019 H019 0.9300 . ?
C01B C01C 1.558(7) . ?
C01B C01Z 1.531(8) . ?
C01B C023 1.545(7) . ?
C01C H01M 0.9800 . ?
C01D N01E 1.125(7) . ?
C01F C01X 1.537(8) . ?
C01F C01Y 1.549(7) . ?
C01G H01G 0.9300 . ?
C01G C01Q 1.362(9) . ?
C01H H01H 0.9300 . ?
C01H C025 1.407(8) . ?
C01I H01I 0.9300 . ?
C01I C01K 1.381(8) . ?
C01I C01W 1.356(9) . ?
C01J H01N 0.9300 . ?
C01J C01L 1.389(8) . ?
C01K H01K 0.9300 . ?
C01L H01R 0.9300 . ?
C01L C01V 1.353(9) . ?
C01M H01S 0.9300 . ?
C01M C021 1.357(8) . ?
C01N H01T 0.9300 . ?
C01N C026 1.394(8) . ?
C01O H01O 0.9300 . ?
C01O C01W 1.377(8) . ?
C01P H01P 0.9300 . ?
C01P C01Q 1.366(9) . ?
C01Q H01Q 0.9300 . ?
C01R H01V 0.9300 . ?
C01R C01S 1.360(8) . ?
C01S H01X 0.9300 . ?
C01T H01Y 0.9300 . ?
C01T C01V 1.369(9) . ?
C01U H01U 0.9300 . ?
C01U C024 1.367(8) . ?
C01V H01Z 0.9300 . ?
C01W H01W 0.9300 . ?
C01X H01C 0.9600 . ?
C01X H01D 0.9600 . ?
C01X H01E 0.9600 . ?
C01Y H01F 0.9600 . ?
C01Y H01J 0.9600 . ?
C01Y H01L 0.9600 . ?
C01Z H01 0.9600 . ?
C01Z H 0.9600 . ?
C01Z HA 0.9600 . ?
C020 H020 0.9300 . ?
C020 C024 1.369(9) . ?
C020 C025 1.337(9) . ?
C021 H021 0.9300 . ?
C021 C022 1.364(9) . ?
C022 H022 0.9300 . ?
C022 C026 1.357(9) . ?
C023 H02A 0.9600 . ?
C023 H02B 0.9600 . ?
C023 H02C 0.9600 . ?
C024 H024 0.9300 . ?
C025 H025 0.9300 . ?
C026 H026 0.9300 . ?

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
C018 N003 C00D 123.3(4) . . ?
C01A N004 C00C 124.3(4) . . ?
H27A C27 H27B 107.4 . . ?
C00D C27 H27A 108.3 . . ?
C00D C27 H27B 108.3 . . ?
C00D C27 C00G 116.0(4) . . ?
C00G C27 H27A 108.3 . . ?
C00G C27 H27B 108.3 . . ?
C01H C008 C018 122.0(5) . . ?
C01H C008 C01U 117.6(5) . . ?
C01U C008 C018 120.4(5) . . ?
C00O C009 C00Q 125.2(5) . . ?
C014 C009 C00O 117.4(5) . . ?
C014 C009 C00Q 117.4(5) . . ?
H00A C00A H00B 107.4 . . ?
C00C C00A H00A 108.3 . . ?
C00C C00A H00B 108.3 . . ?
C00C C00A C00S 116.1(4) . . ?
C00S C00A H00A 108.3 . . ?
C00S C00A H00B 108.3 . . ?
N006 C00B C00G 177.3(6) . . ?
N004 C00C C00A 105.6(4) . . ?
N004 C00C C00V 111.3(4) . . ?
N004 C00C C00W 112.0(4) . . ?
C00A C00C C00V 106.2(4) . . ?
C00A C00C C00W 107.6(4) . . ?
C00W C00C C00V 113.6(4) . . ?
N003 C00D C27 104.8(4) . . ?
N003 C00D C00H 111.5(4) . . ?
N003 C00D C017 112.0(4) . . ?
C00H C00D C27 106.6(4) . . ?
C017 C00D C27 107.2(4) . . ?
C017 C00D C00H 114.1(4) . . ?
C013 C00E C01C 124.8(5) . . ?
C019 C00E C013 117.2(5) . . ?
C019 C00E C01C 118.0(5) . . ?
N005 C00F C00S 177.5(7) . . ?
C27 C00G C00Q 115.3(4) . . ?
C00B C00G C27 106.1(4) . . ?
C00B C00G C00Q 109.8(4) . . ?
C00B C00G C00Z 103.9(4) . . ?
C00Z C00G C27 111.6(4) . . ?
C00Z C00G C00Q 109.5(4) . . ?
C00P C00H C00D 119.7(4) . . ?
C01K C00H C00D 123.4(5) . . ?
C01K C00H C00P 116.9(5) . . ?
C01M C00I C01A 120.4(5) . . ?
C01M C00I C01N 117.6(5) . . ?
C01N C00I C01A 122.0(5) . . ?
C00N C00J Br01 119.6(4) . . ?
C00X C00J Br01 119.8(4) . . ?
C00X C00J C00N 120.7(5) . . ?
C00T C00K C018 120.6(5) . . ?
C012 C00K C00T 118.2(5) . . ?
C012 C00K C018 121.2(5) . . ?
C00M C00L Br02 119.1(4) . . ?
C010 C00L Br02 120.1(4) . . ?
C010 C00L C00M 120.8(5) . . ?
C00L C00M H00M 120.2 . . ?
C00L C00M C019 119.6(5) . . ?
C019 C00M H00M 120.2 . . ?
C00J C00N H00N 120.4 . . ?
C00J C00N C014 119.2(5) . . ?
C014 C00N H00N 120.4 . . ?
C009 C00O H00O 119.3 . . ?
C00X C00O C009 121.4(5) . . ?
C00X C00O H00O 119.3 . . ?
C00H C00P H00P 119.2 . . ?
C01O C00P C00H 121.7(5) . . ?
C01O C00P H00P 119.2 . . ?
C009 C00Q C00G 112.8(4) . . ?
C009 C00Q H00Q 105.8 . . ?
C009 C00Q C01F 114.6(4) . . ?
C00G C00Q H00Q 105.8 . . ?
C01F C00Q C00G 111.3(4) . . ?
C01F C00Q H00Q 105.8 . . ?
C00U C00R H00R 120.0 . . ?
C016 C00R H00R 120.0 . . ?
C016 C00R C00U 120.1(5) . . ?
C00A C00S C01C 114.9(4) . . ?
C00F C00S C00A 106.3(4) . . ?
C00F C00S C01C 110.4(4) . . ?
C00F C00S C01D 103.8(5) . . ?
C01D C00S C00A 111.6(4) . . ?
C01D C00S C01C 109.2(4) . . ?
C00K C00T H00T 119.4 . . ?
C01G C00T C00K 121.2(5) . . ?
C01G C00T H00T 119.4 . . ?
C00R C00U C01A 120.5(5) . . ?
C015 C00U C00R 118.5(5) . . ?
C015 C00U C01A 121.0(5) . . ?
C00Y C00V C00C 119.7(5) . . ?
C01J C00V C00C 122.8(5) . . ?
C01J C00V C00Y 117.4(5) . . ?
C00C C00W H00C 107.9 . . ?
C00C C00W H00D 107.9 . . ?
C00C C00W C01B 117.8(4) . . ?
H00C C00W H00D 107.2 . . ?
C01B C00W H00C 107.9 . . ?
C01B C00W H00D 107.9 . . ?
C00J C00X C00O 119.6(5) . . ?
C00J C00X H00X 120.2 . . ?
C00O C00X H00X 120.2 . . ?
C00V C00Y H00Y 119.1 . . ?
C01T C00Y C00V 121.8(5) . . ?
C01T C00Y H00Y 119.1 . . ?
N011 C00Z C00G 172.5(6) . . ?
C00L C010 H010 120.2 . . ?
C00L C010 C013 119.6(5) . . ?
C013 C010 H010 120.2 . . ?
C00K C012 H012 119.9 . . ?
C00K C012 C01P 120.3(6) . . ?
C01P C012 H012 119.9 . . ?
C00E C013 H013 119.2 . . ?
C010 C013 C00E 121.6(5) . . ?
C010 C013 H013 119.2 . . ?
C009 C014 C00N 121.7(5) . . ?
C009 C014 H014 119.1 . . ?
C00N C014 H014 119.1 . . ?
C00U C015 H015 119.8 . . ?
C00U C015 C01R 120.5(5) . . ?
C01R C015 H015 119.8 . . ?
C00R C016 H016 119.6 . . ?
C01S C016 C00R 120.7(6) . . ?
C01S C016 H016 119.6 . . ?
C00D C017 H01A 107.7 . . ?
C00D C017 H01B 107.7 . . ?
C00D C017 C01F 118.6(4) . . ?
H01A C017 H01B 107.1 . . ?
C01F C017 H01A 107.7 . . ?
C01F C017 H01B 107.7 . . ?
N003 C018 C008 116.1(4) . . ?
N003 C018 C00K 128.1(4) . . ?
C00K C018 C008 115.8(4) . . ?
C00E C019 C00M 121.2(5) . . ?
C00E C019 H019 119.4 . . ?
C00M C019 H019 119.4 . . ?
N004 C01A C00I 116.6(4) . . ?
N004 C01A C00U 127.3(4) . . ?
C00I C01A C00U 116.0(4) . . ?
C00W C01B C01C 112.1(4) . . ?
C00W C01B C023 112.1(4) . . ?
C01Z C01B C00W 106.7(5) . . ?
C01Z C01B C01C 110.1(5) . . ?
C01Z C01B C023 106.3(5) . . ?
C023 C01B C01C 109.5(4) . . ?
C00E C01C C00S 112.9(4) . . ?
C00E C01C C01B 114.8(5) . . ?
C00E C01C H01M 105.5 . . ?
C00S C01C H01M 105.5 . . ?
C01B C01C C00S 111.7(4) . . ?
C01B C01C H01M 105.5 . . ?
N01E C01D C00S 173.3(7) . . ?
C017 C01F C00Q 111.8(4) . . ?
C017 C01F C01X 107.1(5) . . ?
C017 C01F C01Y 112.1(4) . . ?
C01X C01F C00Q 109.9(5) . . ?
C01X C01F C01Y 106.5(5) . . ?
C01Y C01F C00Q 109.4(4) . . ?
C00T C01G H01G 120.2 . . ?
C01Q C01G C00T 119.6(6) . . ?
C01Q C01G H01G 120.2 . . ?
C008 C01H H01H 119.5 . . ?
C008 C01H C025 121.1(6) . . ?
C025 C01H H01H 119.5 . . ?
C01K C01I H01I 119.6 . . ?
C01W C01I H01I 119.6 . . ?
C01W C01I C01K 120.9(6) . . ?
C00V C01J H01N 119.8 . . ?
C00V C01J C01L 120.4(6) . . ?
C01L C01J H01N 119.8 . . ?
C00H C01K H01K 119.5 . . ?
C01I C01K C00H 121.0(6) . . ?
C01I C01K H01K 119.5 . . ?
C01J C01L H01R 119.7 . . ?
C01V C01L C01J 120.7(6) . . ?
C01V C01L H01R 119.7 . . ?
C00I C01M H01S 119.3 . . ?
C021 C01M C00I 121.4(6) . . ?
C021 C01M H01S 119.3 . . ?
C00I C01N H01T 119.5 . . ?
C00I C01N C026 121.1(6) . . ?
C026 C01N H01T 119.5 . . ?
C00P C01O H01O 120.1 . . ?
C00P C01O C01W 119.7(6) . . ?
C01W C01O H01O 120.1 . . ?
C012 C01P H01P 119.9 . . ?
C01Q C01P C012 120.3(6) . . ?
C01Q C01P H01P 119.9 . . ?
C01G C01Q C01P 120.4(6) . . ?
C01G C01Q H01Q 119.8 . . ?
C01P C01Q H01Q 119.8 . . ?
C015 C01R H01V 119.7 . . ?
C01S C01R C015 120.6(6) . . ?
C01S C01R H01V 119.7 . . ?
C016 C01S H01X 120.2 . . ?
C01R C01S C016 119.6(6) . . ?
C01R C01S H01X 120.2 . . ?
C00Y C01T H01Y 120.2 . . ?
C01V C01T C00Y 119.6(6) . . ?
C01V C01T H01Y 120.2 . . ?
C008 C01U H01U 119.6 . . ?
C024 C01U C008 120.9(6) . . ?
C024 C01U H01U 119.6 . . ?
C01L C01V C01T 120.1(6) . . ?
C01L C01V H01Z 120.0 . . ?
C01T C01V H01Z 120.0 . . ?
C01I C01W C01O 119.8(6) . . ?
C01I C01W H01W 120.1 . . ?
C01O C01W H01W 120.1 . . ?
C01F C01X H01C 109.5 . . ?
C01F C01X H01D 109.5 . . ?
C01F C01X H01E 109.5 . . ?
H01C C01X H01D 109.5 . . ?
H01C C01X H01E 109.5 . . ?
H01D C01X H01E 109.5 . . ?
C01F C01Y H01F 109.5 . . ?
C01F C01Y H01J 109.5 . . ?
C01F C01Y H01L 109.5 . . ?
H01F C01Y H01J 109.5 . . ?
H01F C01Y H01L 109.5 . . ?
H01J C01Y H01L 109.5 . . ?
C01B C01Z H01 109.5 . . ?
C01B C01Z H 109.5 . . ?
C01B C01Z HA 109.5 . . ?
H01 C01Z H 109.5 . . ?
H01 C01Z HA 109.5 . . ?
H C01Z HA 109.5 . . ?
C024 C020 H020 119.8 . . ?
C025 C020 H020 119.8 . . ?
C025 C020 C024 120.4(6) . . ?
C01M C021 H021 119.7 . . ?
C01M C021 C022 120.5(6) . . ?
C022 C021 H021 119.7 . . ?
C021 C022 H022 119.8 . . ?
C026 C022 C021 120.4(6) . . ?
C026 C022 H022 119.8 . . ?
C01B C023 H02A 109.5 . . ?
C01B C023 H02B 109.5 . . ?
C01B C023 H02C 109.5 . . ?
H02A C023 H02B 109.5 . . ?
H02A C023 H02C 109.5 . . ?
H02B C023 H02C 109.5 . . ?
C01U C024 C020 120.6(6) . . ?
C01U C024 H024 119.7 . . ?
C020 C024 H024 119.7 . . ?
C01H C025 H025 120.3 . . ?
C020 C025 C01H 119.5(7) . . ?
C020 C025 H025 120.3 . . ?
C01N C026 H026 120.5 . . ?
C022 C026 C01N 119.0(6) . . ?
C022 C026 H026 120.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Br01 C00J C00N C014 -177.5(4) . . . . ?
Br01 C00J C00X C00O 177.6(4) . . . . ?
Br02 C00L C00M C019 -177.4(4) . . . . ?
Br02 C00L C010 C013 177.3(4) . . . . ?
N003 C00D C00H C00P 57.0(6) . . . . ?
N003 C00D C00H C01K -123.1(5) . . . . ?
N003 C00D C017 C01F -60.5(6) . . . . ?
N004 C00C C00V C00Y 57.5(6) . . . . ?
N004 C00C C00V C01J -122.3(5) . . . . ?
N004 C00C C00W C01B -61.4(5) . . . . ?
C27 C00D C00H C00P -56.8(5) . . . . ?
C27 C00D C00H C01K 123.0(5) . . . . ?
C27 C00D C017 C01F 53.9(5) . . . . ?
C27 C00G C00Q C009 87.1(5) . . . . ?
C27 C00G C00Q C01F -43.3(5) . . . . ?
C008 C01H C025 C020 0.6(11) . . . . ?
C008 C01U C024 C020 0.1(9) . . . . ?
C009 C00O C00X C00J 0.8(8) . . . . ?
C009 C00Q C01F C017 -85.3(6) . . . . ?
C009 C00Q C01F C01X 33.4(6) . . . . ?
C009 C00Q C01F C01Y 150.0(5) . . . . ?
C00A C00C C00V C00Y -56.9(6) . . . . ?
C00A C00C C00V C01J 123.3(5) . . . . ?
C00A C00C C00W C01B 54.1(5) . . . . ?
C00A C00S C01C C00E 88.3(5) . . . . ?
C00A C00S C01C C01B -42.9(6) . . . . ?
C00B C00G C00Q C009 -32.6(6) . . . . ?
C00B C00G C00Q C01F -163.0(4) . . . . ?
C00C N004 C01A C00I -179.6(4) . . . . ?
C00C N004 C01A C00U 2.8(8) . . . . ?
C00C C00A C00S C00F 170.2(4) . . . . ?
C00C C00A C00S C01C 47.8(6) . . . . ?
C00C C00A C00S C01D -77.2(6) . . . . ?
C00C C00V C00Y C01T -179.9(5) . . . . ?
C00C C00V C01J C01L 179.9(5) . . . . ?
C00C C00W C01B C01C -53.4(6) . . . . ?
C00C C00W C01B C01Z -173.9(4) . . . . ?
C00C C00W C01B C023 70.1(6) . . . . ?
C00D N003 C018 C008 -179.6(4) . . . . ?
C00D N003 C018 C00K 1.8(8) . . . . ?
C00D C27 C00G C00B 169.9(4) . . . . ?
C00D C27 C00G C00Q 48.2(6) . . . . ?
C00D C27 C00G C00Z -77.6(6) . . . . ?
C00D C00H C00P C01O -179.8(5) . . . . ?
C00D C00H C01K C01I -179.8(5) . . . . ?
C00D C017 C01F C00Q -53.4(6) . . . . ?
C00D C017 C01F C01X -173.8(4) . . . . ?
C00D C017 C01F C01Y 69.7(6) . . . . ?
C00F C00S C01C C00E -31.9(6) . . . . ?
C00F C00S C01C C01B -163.0(4) . . . . ?
C00G C27 C00D N003 69.6(5) . . . . ?
C00G C27 C00D C00H -172.1(4) . . . . ?
C00G C27 C00D C017 -49.6(5) . . . . ?
C00G C00Q C01F C017 44.1(6) . . . . ?
C00G C00Q C01F C01X 162.8(4) . . . . ?
C00G C00Q C01F C01Y -80.5(5) . . . . ?
C00H C00D C017 C01F 171.7(4) . . . . ?
C00H C00P C01O C01W -1.0(8) . . . . ?
C00I C01M C021 C022 0.1(9) . . . . ?
C00I C01N C026 C022 -0.5(10) . . . . ?
C00J C00N C014 C009 -1.0(8) . . . . ?
C00K C00T C01G C01Q 0.6(8) . . . . ?
C00K C012 C01P C01Q 0.8(8) . . . . ?
C00L C00M C019 C00E -0.2(8) . . . . ?
C00L C010 C013 C00E 0.4(8) . . . . ?
C00M C00L C010 C013 -1.7(8) . . . . ?
C00N C00J C00X C00O -2.3(8) . . . . ?
C00O C009 C00Q C00G -58.5(7) . . . . ?
C00O C009 C00Q C01F 70.2(7) . . . . ?
C00O C009 C014 C00N -0.5(8) . . . . ?
C00P C00H C01K C01I 0.1(7) . . . . ?
C00P C01O C01W C01I 1.1(9) . . . . ?
C00Q C009 C00O C00X -177.5(5) . . . . ?
C00Q C009 C014 C00N 177.7(5) . . . . ?
C00R C00U C015 C01R -2.1(7) . . . . ?
C00R C00U C01A N004 83.1(6) . . . . ?
C00R C00U C01A C00I -94.5(5) . . . . ?
C00R C016 C01S C01R -2.5(9) . . . . ?
C00S C00A C00C N004 69.8(5) . . . . ?
C00S C00A C00C C00V -172.0(4) . . . . ?
C00S C00A C00C C00W -50.0(5) . . . . ?
C00T C00K C012 C01P -2.9(7) . . . . ?
C00T C00K C018 N003 83.6(6) . . . . ?
C00T C00K C018 C008 -95.0(5) . . . . ?
C00T C01G C01Q C01P -2.8(9) . . . . ?
C00U C00R C016 C01S 0.3(8) . . . . ?
C00U C015 C01R C01S -0.1(8) . . . . ?
C00V C00C C00W C01B 171.4(4) . . . . ?
C00V C00Y C01T C01V -0.4(9) . . . . ?
C00V C01J C01L C01V 0.5(9) . . . . ?
C00W C00C C00V C00Y -174.9(4) . . . . ?
C00W C00C C00V C01J 5.2(7) . . . . ?
C00W C01B C01C C00E -85.8(6) . . . . ?
C00W C01B C01C C00S 44.3(6) . . . . ?
C00X C00J C00N C014 2.3(8) . . . . ?
C00Y C00V C01J C01L 0.1(8) . . . . ?
C00Y C01T C01V C01L 1.0(9) . . . . ?
C00Z C00G C00Q C009 -146.1(4) . . . . ?
C00Z C00G C00Q C01F 83.5(5) . . . . ?
C010 C00L C00M C019 1.5(8) . . . . ?
C012 C00K C00T C01G 2.2(7) . . . . ?
C012 C00K C018 N003 -98.5(6) . . . . ?
C012 C00K C018 C008 82.8(6) . . . . ?
C012 C01P C01Q C01G 2.1(9) . . . . ?
C013 C00E C019 C00M -1.1(8) . . . . ?
C013 C00E C01C C00S -59.0(7) . . . . ?
C013 C00E C01C C01B 70.5(7) . . . . ?
C014 C009 C00O C00X 0.5(8) . . . . ?
C014 C009 C00Q C00G 123.5(5) . . . . ?
C014 C009 C00Q C01F -107.8(6) . . . . ?
C015 C00U C01A N004 -98.8(6) . . . . ?
C015 C00U C01A C00I 83.6(6) . . . . ?
C015 C01R C01S C016 2.4(9) . . . . ?
C016 C00R C00U C015 2.0(7) . . . . ?
C016 C00R C00U C01A -179.8(5) . . . . ?
C017 C00D C00H C00P -174.9(4) . . . . ?
C017 C00D C00H C01K 4.9(7) . . . . ?
C018 N003 C00D C27 165.7(4) . . . . ?
C018 N003 C00D C00H 50.8(6) . . . . ?
C018 N003 C00D C017 -78.3(6) . . . . ?
C018 C008 C01H C025 178.9(6) . . . . ?
C018 C008 C01U C024 -179.3(5) . . . . ?
C018 C00K C00T C01G -179.9(5) . . . . ?
C018 C00K C012 C01P 179.2(5) . . . . ?
C019 C00E C013 C010 1.0(8) . . . . ?
C019 C00E C01C C00S 122.4(5) . . . . ?
C019 C00E C01C C01B -108.0(6) . . . . ?
C01A N004 C00C C00A 165.2(4) . . . . ?
C01A N004 C00C C00V 50.4(6) . . . . ?
C01A N004 C00C C00W -78.0(6) . . . . ?
C01A C00I C01M C021 -179.3(5) . . . . ?
C01A C00I C01N C026 179.5(6) . . . . ?
C01A C00U C015 C01R 179.7(5) . . . . ?
C01C C00E C013 C010 -177.6(5) . . . . ?
C01C C00E C019 C00M 177.6(5) . . . . ?
C01D C00S C01C C00E -145.4(5) . . . . ?
C01D C00S C01C C01B 83.4(5) . . . . ?
C01H C008 C018 N003 -177.0(5) . . . . ?
C01H C008 C018 C00K 1.9(7) . . . . ?
C01H C008 C01U C024 0.4(8) . . . . ?
C01J C00V C00Y C01T -0.1(8) . . . . ?
C01J C01L C01V C01T -1.0(10) . . . . ?
C01K C00H C00P C01O 0.4(7) . . . . ?
C01K C01I C01W C01O -0.6(9) . . . . ?
C01M C00I C01A N004 3.6(7) . . . . ?
C01M C00I C01A C00U -178.6(5) . . . . ?
C01M C00I C01N C026 -0.8(9) . . . . ?
C01M C021 C022 C026 -1.4(10) . . . . ?
C01N C00I C01A N004 -176.8(5) . . . . ?
C01N C00I C01A C00U 1.1(7) . . . . ?
C01N C00I C01M C021 1.0(8) . . . . ?
C01U C008 C018 N003 2.7(7) . . . . ?
C01U C008 C018 C00K -178.5(5) . . . . ?
C01U C008 C01H C025 -0.7(9) . . . . ?
C01W C01I C01K C00H 0.1(9) . . . . ?
C01Z C01B C01C C00E 32.8(6) . . . . ?
C01Z C01B C01C C00S 162.9(4) . . . . ?
C021 C022 C026 C01N 1.6(11) . . . . ?
C023 C01B C01C C00E 149.2(5) . . . . ?
C023 C01B C01C C00S -80.7(5) . . . . ?
C024 C020 C025 C01H -0.2(11) . . . . ?
C025 C020 C024 C01U -0.2(11) . . . . ?

_olex2_exptl_crystal_mounting_method NONE
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_0613_5150_2_0m
_database_code_depnum_ccdc_archive 'CCDC 2480483'
loop_
_audit_author_name
_audit_author_address
DiSOPh
;no
China
;
_audit_update_record             
;
2025-08-14 deposited with the CCDC.	2025-12-12 downloaded from the CCDC.
;
_audit_creation_date             2025-06-16
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.03.04 svn.red2d20d0 for OlexSys, GUI svn.r7188)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        XM-2
_chemical_formula_moiety         'C39 H37 N O4 S2'
_chemical_formula_sum            'C39 H37 N O4 S2'
_chemical_formula_weight         647.81
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      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                   11.1879(6)
_cell_length_b                   12.0483(6)
_cell_length_c                   16.9670(8)
_cell_angle_alpha                109.2000(10)
_cell_angle_beta                 98.0810(10)
_cell_angle_gamma                104.6550(10)
_cell_volume                     2025.94(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8504
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      23.605
_cell_measurement_theta_min      2.464
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.166
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6337
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0858 before and 0.0595 after correction.
The Ratio of minimum to maximum transmission is 0.8504.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.062
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             684
_exptl_crystal_preparation       NONE
_exptl_crystal_recrystallization_method NONE
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0498
_diffrn_reflns_av_unetI/netI     0.0562
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            27165
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.007
_diffrn_reflns_theta_max         25.007
_diffrn_reflns_theta_min         2.234
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  BrukerD8Quest
_diffrn_measurement_method       none
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71076
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4742
_reflns_number_total             7040
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.214
_refine_diff_density_min         -0.206
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       0.0084(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     418
_refine_ls_number_reflns         7040
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0902
_refine_ls_R_factor_gt           0.0573
_refine_ls_restrained_S_all      1.048
_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)+(0.0487P)²+1.7170P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1319
_refine_ls_wR_factor_ref         0.1472
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C20(H20a,H20b), C21(H21a,H21b), C00E(H00a,H00b)
2.b Aromatic/amide H refined with riding coordinates:
 C00N(H00N), C00O(H00O), C00P(H00P), C00R(H00R), C00S(H00S), C00T(H00T),
 C00U(H00U), C00V(H00V), C00W(H00W), C00X(H00X), C00Y(H00Y), C00Z(H00Z),
 C010(H010), C011(H011), C012(H012), C013(H013), C014(H014), C015(H015),
 C016(H016), C017(H017), C018(H018), C019(H019), C01A(H01A), C01B(H01B),
 C01C(H01C)
2.c Idealised Me refined as rotating group:
 C00L(H00c,H00d,H00e), C00M(H00f,H00g,H00h)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S001 S 0.14556(7) 0.78797(7) 0.10552(5) 0.0398(2) Uani 1 1 d . . . . .
S002 S -0.10793(7) 0.73614(7) 0.14653(5) 0.0403(2) Uani 1 1 d . . . . .
O003 O 0.0738(2) 0.7134(2) 0.01851(12) 0.0520(6) Uani 1 1 d . . . . .
O004 O 0.1730(2) 0.92018(19) 0.13666(14) 0.0517(6) Uani 1 1 d . . . . .
O005 O -0.15550(19) 0.7486(2) 0.22208(13) 0.0506(6) Uani 1 1 d . . . . .
O006 O -0.1741(2) 0.63040(19) 0.06911(14) 0.0542(6) Uani 1 1 d . . . . .
N10 N 0.2530(2) 0.7166(2) 0.33154(15) 0.0392(6) Uani 1 1 d . . . . .
C20 C 0.1231(3) 0.8178(3) 0.27117(17) 0.0384(7) Uani 1 1 d . . . . .
H20A H 0.075401 0.874388 0.289886 0.046 Uiso 1 1 calc R U . . .
H20B H 0.207611 0.867172 0.273245 0.046 Uiso 1 1 calc R U . . .
C22 C 0.0580(3) 0.7313(3) 0.17678(17) 0.0335(7) Uani 1 1 d . . . . .
C21 C 0.0518(3) 0.5964(3) 0.15783(18) 0.0375(7) Uani 1 1 d . . . . .
H21A H 0.136982 0.591235 0.157869 0.045 Uiso 1 1 calc R U . . .
H21B H -0.001153 0.546091 0.100164 0.045 Uiso 1 1 calc R U . . .
C00B C 0.1368(3) 0.7545(3) 0.33715(17) 0.0358(7) Uani 1 1 d . . . . .
C00D C 0.3123(3) 0.6907(3) 0.38993(18) 0.0396(7) Uani 1 1 d . . . . .
C00E C 0.0206(3) 0.6383(3) 0.30988(18) 0.0401(7) Uani 1 1 d . . . . .
H00A H -0.054898 0.663758 0.311297 0.048 Uiso 1 1 calc R U . . .
H00B H 0.028432 0.600951 0.352221 0.048 Uiso 1 1 calc R U . . .
C00F C 0.0001(3) 0.5382(3) 0.22015(19) 0.0417(7) Uani 1 1 d . . . . .
C00G C 0.1510(3) 0.8537(3) 0.42485(18) 0.0426(8) Uani 1 1 d . . . . .
C00H C 0.4237(3) 0.6488(3) 0.3733(2) 0.0452(8) Uani 1 1 d . . . . .
C00I C 0.2804(3) 0.6934(3) 0.4737(2) 0.0484(8) Uani 1 1 d . . . . .
C00J C 0.2928(3) 0.7597(3) 0.11754(19) 0.0429(8) Uani 1 1 d . . . . .
C00K C -0.1077(3) 0.8700(3) 0.1249(2) 0.0444(8) Uani 1 1 d . . . . .
C00L C 0.0703(3) 0.4440(3) 0.2229(2) 0.0539(9) Uani 1 1 d . . . . .
H00C H 0.039438 0.402714 0.259246 0.081 Uiso 1 1 calc R U . . .
H00D H 0.160091 0.486691 0.245315 0.081 Uiso 1 1 calc R U . . .
H00E H 0.054898 0.383867 0.165759 0.081 Uiso 1 1 calc R U . . .
C00M C -0.1424(3) 0.4636(3) 0.1855(2) 0.0534(9) Uani 1 1 d . . . . .
H00F H -0.155935 0.399474 0.130325 0.080 Uiso 1 1 calc R U . . .
H00G H -0.189864 0.517874 0.179653 0.080 Uiso 1 1 calc R U . . .
H00H H -0.170538 0.426985 0.224800 0.080 Uiso 1 1 calc R U . . .
C00N C 0.3003(3) 0.6467(3) 0.0654(2) 0.0554(9) Uani 1 1 d . . . . .
H00N H 0.226917 0.583326 0.029471 0.066 Uiso 1 1 calc R U . . .
C00O C 0.0667(3) 0.8418(3) 0.4760(2) 0.0535(9) Uani 1 1 d . . . . .
H00O H -0.002683 0.769839 0.457746 0.064 Uiso 1 1 calc R U . . .
C00P C 0.2517(3) 0.9639(3) 0.4541(2) 0.0569(9) Uani 1 1 d . . . . .
H00P H 0.308680 0.974687 0.420175 0.068 Uiso 1 1 calc R U . . .
C00R C 0.1961(3) 0.5915(4) 0.4784(3) 0.0659(10) Uani 1 1 d . . . . .
H00R H 0.155087 0.520832 0.428855 0.079 Uiso 1 1 calc R U . . .
C00S C -0.0950(3) 0.9778(3) 0.1916(2) 0.0617(10) Uani 1 1 d . . . . .
H00S H -0.080971 0.982322 0.248031 0.074 Uiso 1 1 calc R U . . .
C00T C -0.1306(3) 0.8616(4) 0.0411(2) 0.0585(9) Uani 1 1 d . . . . .
H00T H -0.140315 0.787850 -0.003851 0.070 Uiso 1 1 calc R U . . .
C00U C 0.4019(3) 0.8546(4) 0.1714(2) 0.0657(10) Uani 1 1 d . . . . .
H00U H 0.397100 0.930278 0.206458 0.079 Uiso 1 1 calc R U . . .
C00V C 0.1854(5) 1.0430(4) 0.5828(3) 0.0772(12) Uani 1 1 d . . . . .
H00V H 0.197275 1.105219 0.635954 0.093 Uiso 1 1 calc R U . . .
C00W C 0.4669(4) 0.6465(4) 0.3005(2) 0.0688(11) Uani 1 1 d . . . . .
H00W H 0.424388 0.670030 0.260771 0.083 Uiso 1 1 calc R U . . .
C00X C 0.2690(4) 1.0579(4) 0.5325(2) 0.0736(11) Uani 1 1 d . . . . .
H00X H 0.337182 1.130926 0.550940 0.088 Uiso 1 1 calc R U . . .
C00Y C 0.4902(3) 0.6132(4) 0.4306(3) 0.0692(11) Uani 1 1 d . . . . .
H00Y H 0.465290 0.615545 0.481021 0.083 Uiso 1 1 calc R U . . .
C00Z C 0.4174(4) 0.6297(4) 0.0676(3) 0.0752(12) Uani 1 1 d . . . . .
H00Z H 0.423279 0.554329 0.032962 0.090 Uiso 1 1 calc R U . . .
C010 C 0.1723(4) 0.5947(6) 0.5584(4) 0.0878(15) Uani 1 1 d . . . . .
H010 H 0.115253 0.526031 0.561455 0.105 Uiso 1 1 calc R U . . .
C011 C 0.0851(4) 0.9369(4) 0.5546(2) 0.0742(12) Uani 1 1 d . . . . .
H011 H 0.027626 0.927698 0.588436 0.089 Uiso 1 1 calc R U . . .
C012 C -0.1389(4) 0.9648(5) 0.0252(3) 0.0765(12) Uani 1 1 d . . . . .
H012 H -0.153838 0.960412 -0.031248 0.092 Uiso 1 1 calc R U . . .
C013 C 0.3438(4) 0.7957(4) 0.5495(2) 0.0727(11) Uani 1 1 d . . . . .
H013 H 0.403540 0.864062 0.548110 0.087 Uiso 1 1 calc R U . . .
C014 C 0.5245(4) 0.7221(5) 0.1199(3) 0.0890(14) Uani 1 1 d . . . . .
H014 H 0.603162 0.709454 0.120577 0.107 Uiso 1 1 calc R U . . .
C015 C -0.1033(4) 1.0798(4) 0.1733(3) 0.0866(13) Uani 1 1 d . . . . .
H015 H -0.093696 1.154045 0.217759 0.104 Uiso 1 1 calc R U . . .
C016 C 0.5716(4) 0.6102(5) 0.2858(3) 0.0876(14) Uani 1 1 d . . . . .
H016 H 0.599740 0.610401 0.236795 0.105 Uiso 1 1 calc R U . . .
C017 C 0.6340(4) 0.5739(4) 0.3426(3) 0.0856(13) Uani 1 1 d . . . . .
H017 H 0.704454 0.549089 0.332240 0.103 Uiso 1 1 calc R U . . .
C018 C 0.5184(4) 0.8339(5) 0.1718(3) 0.0904(14) Uani 1 1 d . . . . .
H018 H 0.592682 0.896187 0.207472 0.109 Uiso 1 1 calc R U . . .
C019 C 0.5939(4) 0.5740(4) 0.4138(3) 0.0850(13) Uani 1 1 d . . . . .
H019 H 0.635799 0.547683 0.451923 0.102 Uiso 1 1 calc R U . . .
C01A C -0.1257(4) 1.0714(5) 0.0895(4) 0.0895(14) Uani 1 1 d . . . . .
H01A H -0.131806 1.139910 0.077333 0.107 Uiso 1 1 calc R U . . .
C01B C 0.3184(6) 0.7959(6) 0.6270(3) 0.0997(17) Uani 1 1 d . . . . .
H01B H 0.360900 0.864756 0.677378 0.120 Uiso 1 1 calc R U . . .
C01C C 0.2315(6) 0.6960(7) 0.6299(4) 0.1038(18) Uani 1 1 d . . . . .
H01C H 0.213093 0.698265 0.682119 0.125 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S001 O003 1.435(2) . ?
S001 O004 1.437(2) . ?
S001 C22 1.851(3) . ?
S001 C00J 1.762(3) . ?
S002 O005 1.433(2) . ?
S002 O006 1.430(2) . ?
S002 C22 1.876(3) . ?
S002 C00K 1.767(3) . ?
N10 C00B 1.488(4) . ?
N10 C00D 1.282(4) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C22 1.540(4) . ?
C20 C00B 1.559(4) . ?
C22 C21 1.531(4) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C00F 1.548(4) . ?
C00B C00E 1.533(4) . ?
C00B C00G 1.529(4) . ?
C00D C00H 1.487(4) . ?
C00D C00I 1.505(4) . ?
C00E H00A 0.9700 . ?
C00E H00B 0.9700 . ?
C00E C00F 1.542(4) . ?
C00F C00L 1.544(4) . ?
C00F C00M 1.536(4) . ?
C00G C00O 1.380(4) . ?
C00G C00P 1.389(5) . ?
C00H C00W 1.382(5) . ?
C00H C00Y 1.384(4) . ?
C00I C00R 1.379(5) . ?
C00I C013 1.392(5) . ?
C00J C00N 1.389(4) . ?
C00J C00U 1.388(4) . ?
C00K C00S 1.372(5) . ?
C00K C00T 1.373(4) . ?
C00L H00C 0.9600 . ?
C00L H00D 0.9600 . ?
C00L H00E 0.9600 . ?
C00M H00F 0.9600 . ?
C00M H00G 0.9600 . ?
C00M H00H 0.9600 . ?
C00N H00N 0.9300 . ?
C00N C00Z 1.374(5) . ?
C00O H00O 0.9300 . ?
C00O C011 1.390(5) . ?
C00P H00P 0.9300 . ?
C00P C00X 1.384(5) . ?
C00R H00R 0.9300 . ?
C00R C010 1.410(6) . ?
C00S H00S 0.9300 . ?
C00S C015 1.384(5) . ?
C00T H00T 0.9300 . ?
C00T C012 1.379(5) . ?
C00U H00U 0.9300 . ?
C00U C018 1.386(5) . ?
C00V H00V 0.9300 . ?
C00V C00X 1.370(6) . ?
C00V C011 1.358(6) . ?
C00W H00W 0.9300 . ?
C00W C016 1.378(5) . ?
C00X H00X 0.9300 . ?
C00Y H00Y 0.9300 . ?
C00Y C019 1.389(5) . ?
C00Z H00Z 0.9300 . ?
C00Z C014 1.356(6) . ?
C010 H010 0.9300 . ?
C010 C01C 1.339(7) . ?
C011 H011 0.9300 . ?
C012 H012 0.9300 . ?
C012 C01A 1.342(6) . ?
C013 H013 0.9300 . ?
C013 C01B 1.382(6) . ?
C014 H014 0.9300 . ?
C014 C018 1.370(6) . ?
C015 H015 0.9300 . ?
C015 C01A 1.373(6) . ?
C016 H016 0.9300 . ?
C016 C017 1.359(5) . ?
C017 H017 0.9300 . ?
C017 C019 1.347(5) . ?
C018 H018 0.9300 . ?
C019 H019 0.9300 . ?
C01A H01A 0.9300 . ?
C01B H01B 0.9300 . ?
C01B C01C 1.364(7) . ?
C01C H01C 0.9300 . ?

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
O003 S001 O004 119.36(13) . . ?
O003 S001 C22 107.25(13) . . ?
O003 S001 C00J 107.30(14) . . ?
O004 S001 C22 107.41(13) . . ?
O004 S001 C00J 107.13(14) . . ?
C00J S001 C22 107.95(13) . . ?
O005 S002 C22 105.40(12) . . ?
O005 S002 C00K 106.10(14) . . ?
O006 S002 O005 118.80(14) . . ?
O006 S002 C22 107.35(13) . . ?
O006 S002 C00K 107.66(14) . . ?
C00K S002 C22 111.55(13) . . ?
C00D N10 C00B 123.6(2) . . ?
H20A C20 H20B 107.3 . . ?
C22 C20 H20A 108.1 . . ?
C22 C20 H20B 108.1 . . ?
C22 C20 C00B 116.7(2) . . ?
C00B C20 H20A 108.1 . . ?
C00B C20 H20B 108.1 . . ?
S001 C22 S002 106.04(13) . . ?
C20 C22 S001 109.20(19) . . ?
C20 C22 S002 110.68(18) . . ?
C21 C22 S001 108.84(18) . . ?
C21 C22 S002 108.71(19) . . ?
C21 C22 C20 113.1(2) . . ?
C22 C21 H21A 108.1 . . ?
C22 C21 H21B 108.1 . . ?
C22 C21 C00F 116.7(2) . . ?
H21A C21 H21B 107.3 . . ?
C00F C21 H21A 108.1 . . ?
C00F C21 H21B 108.1 . . ?
N10 C00B C20 106.3(2) . . ?
N10 C00B C00E 109.0(2) . . ?
N10 C00B C00G 112.4(2) . . ?
C00E C00B C20 108.8(2) . . ?
C00G C00B C20 105.6(2) . . ?
C00G C00B C00E 114.4(2) . . ?
N10 C00D C00H 117.4(3) . . ?
N10 C00D C00I 127.7(3) . . ?
C00H C00D C00I 114.9(2) . . ?
C00B C00E H00A 108.3 . . ?
C00B C00E H00B 108.3 . . ?
C00B C00E C00F 116.0(2) . . ?
H00A C00E H00B 107.4 . . ?
C00F C00E H00A 108.3 . . ?
C00F C00E H00B 108.3 . . ?
C00E C00F C21 111.4(2) . . ?
C00E C00F C00L 112.5(2) . . ?
C00L C00F C21 105.9(2) . . ?
C00M C00F C21 111.8(2) . . ?
C00M C00F C00E 108.8(3) . . ?
C00M C00F C00L 106.4(3) . . ?
C00O C00G C00B 123.6(3) . . ?
C00O C00G C00P 117.7(3) . . ?
C00P C00G C00B 118.6(3) . . ?
C00W C00H C00D 121.1(3) . . ?
C00W C00H C00Y 117.2(3) . . ?
C00Y C00H C00D 121.7(3) . . ?
C00R C00I C00D 121.1(3) . . ?
C00R C00I C013 118.5(3) . . ?
C013 C00I C00D 120.2(3) . . ?
C00N C00J S001 119.1(2) . . ?
C00U C00J S001 119.8(3) . . ?
C00U C00J C00N 120.7(3) . . ?
C00S C00K S002 119.3(3) . . ?
C00S C00K C00T 121.1(3) . . ?
C00T C00K S002 119.4(3) . . ?
C00F C00L H00C 109.5 . . ?
C00F C00L H00D 109.5 . . ?
C00F C00L H00E 109.5 . . ?
H00C C00L H00D 109.5 . . ?
H00C C00L H00E 109.5 . . ?
H00D C00L H00E 109.5 . . ?
C00F C00M H00F 109.5 . . ?
C00F C00M H00G 109.5 . . ?
C00F C00M H00H 109.5 . . ?
H00F C00M H00G 109.5 . . ?
H00F C00M H00H 109.5 . . ?
H00G C00M H00H 109.5 . . ?
C00J C00N H00N 120.4 . . ?
C00Z C00N C00J 119.2(3) . . ?
C00Z C00N H00N 120.4 . . ?
C00G C00O H00O 119.9 . . ?
C00G C00O C011 120.2(4) . . ?
C011 C00O H00O 119.9 . . ?
C00G C00P H00P 119.3 . . ?
C00X C00P C00G 121.5(3) . . ?
C00X C00P H00P 119.3 . . ?
C00I C00R H00R 120.1 . . ?
C00I C00R C010 119.9(4) . . ?
C010 C00R H00R 120.1 . . ?
C00K C00S H00S 120.6 . . ?
C00K C00S C015 118.8(4) . . ?
C015 C00S H00S 120.6 . . ?
C00K C00T H00T 120.7 . . ?
C00K C00T C012 118.5(4) . . ?
C012 C00T H00T 120.7 . . ?
C00J C00U H00U 120.8 . . ?
C018 C00U C00J 118.4(4) . . ?
C018 C00U H00U 120.8 . . ?
C00X C00V H00V 120.2 . . ?
C011 C00V H00V 120.2 . . ?
C011 C00V C00X 119.7(4) . . ?
C00H C00W H00W 119.4 . . ?
C016 C00W C00H 121.3(3) . . ?
C016 C00W H00W 119.4 . . ?
C00P C00X H00X 120.2 . . ?
C00V C00X C00P 119.7(4) . . ?
C00V C00X H00X 120.2 . . ?
C00H C00Y H00Y 119.6 . . ?
C00H C00Y C019 120.8(4) . . ?
C019 C00Y H00Y 119.6 . . ?
C00N C00Z H00Z 119.8 . . ?
C014 C00Z C00N 120.4(4) . . ?
C014 C00Z H00Z 119.8 . . ?
C00R C010 H010 119.8 . . ?
C01C C010 C00R 120.3(5) . . ?
C01C C010 H010 119.8 . . ?
C00O C011 H011 119.4 . . ?
C00V C011 C00O 121.2(4) . . ?
C00V C011 H011 119.4 . . ?
C00T C012 H012 119.4 . . ?
C01A C012 C00T 121.3(4) . . ?
C01A C012 H012 119.4 . . ?
C00I C013 H013 119.9 . . ?
C01B C013 C00I 120.2(4) . . ?
C01B C013 H013 119.9 . . ?
C00Z C014 H014 119.5 . . ?
C00Z C014 C018 120.9(4) . . ?
C018 C014 H014 119.5 . . ?
C00S C015 H015 120.0 . . ?
C01A C015 C00S 120.0(4) . . ?
C01A C015 H015 120.0 . . ?
C00W C016 H016 119.9 . . ?
C017 C016 C00W 120.3(4) . . ?
C017 C016 H016 119.9 . . ?
C016 C017 H017 120.0 . . ?
C019 C017 C016 120.0(4) . . ?
C019 C017 H017 120.0 . . ?
C00U C018 H018 119.8 . . ?
C014 C018 C00U 120.3(4) . . ?
C014 C018 H018 119.8 . . ?
C00Y C019 H019 119.8 . . ?
C017 C019 C00Y 120.5(4) . . ?
C017 C019 H019 119.8 . . ?
C012 C01A C015 120.3(4) . . ?
C012 C01A H01A 119.9 . . ?
C015 C01A H01A 119.9 . . ?
C013 C01B H01B 119.8 . . ?
C01C C01B C013 120.5(5) . . ?
C01C C01B H01B 119.8 . . ?
C010 C01C C01B 120.6(5) . . ?
C010 C01C H01C 119.7 . . ?
C01B C01C H01C 119.7 . . ?

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
S001 C22 C21 C00F 171.1(2) . . . . ?
S001 C00J C00N C00Z 172.6(3) . . . . ?
S001 C00J C00U C018 -172.5(3) . . . . ?
S002 C22 C21 C00F -73.8(3) . . . . ?
S002 C00K C00S C015 -175.8(3) . . . . ?
S002 C00K C00T C012 175.5(3) . . . . ?
O003 S001 C22 S002 -54.38(16) . . . . ?
O003 S001 C22 C20 -173.66(18) . . . . ?
O003 S001 C22 C21 62.4(2) . . . . ?
O003 S001 C00J C00N -26.6(3) . . . . ?
O003 S001 C00J C00U 146.2(3) . . . . ?
O004 S001 C22 S002 75.07(16) . . . . ?
O004 S001 C22 C20 -44.2(2) . . . . ?
O004 S001 C22 C21 -168.14(18) . . . . ?
O004 S001 C00J C00N -155.9(2) . . . . ?
O004 S001 C00J C00U 16.9(3) . . . . ?
O005 S002 C22 S001 -154.29(14) . . . . ?
O005 S002 C22 C20 -36.0(2) . . . . ?
O005 S002 C22 C21 88.8(2) . . . . ?
O005 S002 C00K C00S 27.6(3) . . . . ?
O005 S002 C00K C00T -147.1(3) . . . . ?
O006 S002 C22 S001 78.14(16) . . . . ?
O006 S002 C22 C20 -163.54(19) . . . . ?
O006 S002 C22 C21 -38.7(2) . . . . ?
O006 S002 C00K C00S 155.8(3) . . . . ?
O006 S002 C00K C00T -18.9(3) . . . . ?
N10 C00B C00E C00F -55.6(3) . . . . ?
N10 C00B C00G C00O -125.4(3) . . . . ?
N10 C00B C00G C00P 56.7(4) . . . . ?
N10 C00D C00H C00W 4.5(5) . . . . ?
N10 C00D C00H C00Y -177.0(3) . . . . ?
N10 C00D C00I C00R 87.2(4) . . . . ?
N10 C00D C00I C013 -98.1(4) . . . . ?
C20 C22 C21 C00F 49.5(3) . . . . ?
C20 C00B C00E C00F 59.9(3) . . . . ?
C20 C00B C00G C00O 119.1(3) . . . . ?
C20 C00B C00G C00P -58.8(3) . . . . ?
C22 S001 C00J C00N 88.8(3) . . . . ?
C22 S001 C00J C00U -98.5(3) . . . . ?
C22 S002 C00K C00S -86.7(3) . . . . ?
C22 S002 C00K C00T 98.6(3) . . . . ?
C22 C20 C00B N10 83.0(3) . . . . ?
C22 C20 C00B C00E -34.2(3) . . . . ?
C22 C20 C00B C00G -157.4(2) . . . . ?
C22 C21 C00F C00E -25.8(3) . . . . ?
C22 C21 C00F C00L -148.4(2) . . . . ?
C22 C21 C00F C00M 96.2(3) . . . . ?
C00B N10 C00D C00H 177.3(3) . . . . ?
C00B N10 C00D C00I -0.5(5) . . . . ?
C00B C20 C22 S001 -138.3(2) . . . . ?
C00B C20 C22 S002 105.3(2) . . . . ?
C00B C20 C22 C21 -16.9(3) . . . . ?
C00B C00E C00F C21 -29.8(3) . . . . ?
C00B C00E C00F C00L 89.0(3) . . . . ?
C00B C00E C00F C00M -153.4(2) . . . . ?
C00B C00G C00O C011 -179.2(3) . . . . ?
C00B C00G C00P C00X 179.3(3) . . . . ?
C00D N10 C00B C20 161.8(3) . . . . ?
C00D N10 C00B C00E -81.2(3) . . . . ?
C00D N10 C00B C00G 46.8(4) . . . . ?
C00D C00H C00W C016 178.7(4) . . . . ?
C00D C00H C00Y C019 179.8(4) . . . . ?
C00D C00I C00R C010 177.2(3) . . . . ?
C00D C00I C013 C01B -177.3(3) . . . . ?
C00E C00B C00G C00O -0.4(4) . . . . ?
C00E C00B C00G C00P -178.3(3) . . . . ?
C00G C00B C00E C00F 177.7(2) . . . . ?
C00G C00O C011 C00V 0.1(6) . . . . ?
C00G C00P C00X C00V -0.1(6) . . . . ?
C00H C00D C00I C00R -90.7(4) . . . . ?
C00H C00D C00I C013 84.0(4) . . . . ?
C00H C00W C016 C017 0.9(7) . . . . ?
C00H C00Y C019 C017 2.2(7) . . . . ?
C00I C00D C00H C00W -177.4(3) . . . . ?
C00I C00D C00H C00Y 1.1(5) . . . . ?
C00I C00R C010 C01C -0.2(6) . . . . ?
C00I C013 C01B C01C 0.3(7) . . . . ?
C00J S001 C22 S002 -169.72(14) . . . . ?
C00J S001 C22 C20 71.0(2) . . . . ?
C00J S001 C22 C21 -52.9(2) . . . . ?
C00J C00N C00Z C014 -0.1(6) . . . . ?
C00J C00U C018 C014 0.1(7) . . . . ?
C00K S002 C22 S001 -39.57(18) . . . . ?
C00K S002 C22 C20 78.7(2) . . . . ?
C00K S002 C22 C21 -156.46(19) . . . . ?
C00K C00S C015 C01A 0.9(6) . . . . ?
C00K C00T C012 C01A -0.4(6) . . . . ?
C00N C00J C00U C018 0.1(5) . . . . ?
C00N C00Z C014 C018 0.2(7) . . . . ?
C00O C00G C00P C00X 1.3(5) . . . . ?
C00P C00G C00O C011 -1.2(5) . . . . ?
C00R C00I C013 C01B -2.5(5) . . . . ?
C00R C010 C01C C01B -2.1(7) . . . . ?
C00S C00K C00T C012 0.9(5) . . . . ?
C00S C015 C01A C012 -0.4(7) . . . . ?
C00T C00K C00S C015 -1.2(5) . . . . ?
C00T C012 C01A C015 0.1(7) . . . . ?
C00U C00J C00N C00Z -0.1(5) . . . . ?
C00W C00H C00Y C019 -1.6(6) . . . . ?
C00W C016 C017 C019 -0.3(8) . . . . ?
C00X C00V C011 C00O 1.1(6) . . . . ?
C00Y C00H C00W C016 0.1(6) . . . . ?
C00Z C014 C018 C00U -0.2(7) . . . . ?
C011 C00V C00X C00P -1.1(6) . . . . ?
C013 C00I C00R C010 2.5(5) . . . . ?
C013 C01B C01C C010 2.1(8) . . . . ?
C016 C017 C019 C00Y -1.2(8) . . . . ?

_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 0.500 0.000 0.000 557.1 136.9 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_exptl_crystal_mounting_method NONE
_olex2_submission_special_instructions 'No special instructions were received'
