# Supplementary Information (SI) for Chemical Science.
# 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 
# this file and to allow appropriate attribution of the data. 
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data_ghc_zcy_4_27_0m
_database_code_depnum_ccdc_archive 'CCDC 2500738'
loop_
_audit_author_name
_audit_author_address
'Xiaoyu Yang'
;ShanghaiTech University
China
;
_audit_update_record             
;
2025-11-06 deposited with the CCDC.	2026-02-12 downloaded from the CCDC.
;
_audit_creation_date             2025-09-05
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H39 Br N4 O4'
_chemical_formula_sum            'C32 H39 Br N4 O4'
_chemical_formula_weight         623.58
_chemical_absolute_configuration ad
_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 0.0137 0.0067 '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 -0.9338 1.0006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 '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                   5.6989(6)
_cell_length_b                   19.377(2)
_cell_length_c                   28.148(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3108.2(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2253
_cell_measurement_temperature    230.0
_cell_measurement_theta_max      35.11
_cell_measurement_theta_min      2.41
_shelx_estimated_absorpt_T_max   0.872
_shelx_estimated_absorpt_T_min   0.872
_exptl_absorpt_coefficient_mu    1.403
_exptl_absorpt_correction_T_max  0.4581
_exptl_absorpt_correction_T_min  0.3378
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1033 before and 0.0732 after correction.
The Ratio of minimum to maximum transmission is 0.7374.
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    1.333
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1304
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1007
_diffrn_reflns_av_unetI/netI     0.1910
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            13476
_diffrn_reflns_point_group_measured_fraction_full 0.958
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         53.893
_diffrn_reflns_theta_min         2.408
_diffrn_ambient_temperature      230.0
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker SMART CCD 1K area detector'
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART CCD 1K area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34138
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           3.57
_diffrn_source_power             0.2494716
_diffrn_source_target            Mo
_diffrn_source_voltage           69.88
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.698
_reflns_Friedel_fraction_full    0.936
_reflns_Friedel_fraction_max     0.934
_reflns_number_gt                2654
_reflns_number_total             5436
_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 V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.796
_refine_diff_density_min         -0.378
_refine_diff_density_rms         0.095
_refine_ls_abs_structure_details 
;
 Flack x determined using 682 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.06(4)
_refine_ls_extinction_coef       0.0115(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   0.967
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         5436
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1673
_refine_ls_R_factor_gt           0.0788
_refine_ls_restrained_S_all      0.967
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0786P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1815
_refine_ls_wR_factor_ref         0.2331
_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. Restrained distances
 C00F-C00D
 1.396 with sigma of 0.00001
 C00G-C00C
 1.414 with sigma of 0.00001
 C00G-C00D
 1.328 with sigma of 0.00001
 C00F-C00A
 1.409 with sigma of 0.00001
 C00E-C00C
 1.376 with sigma of 0.00001
 C00E-C00A
 1.394 with sigma of 0.00001
3.a Riding coordinates:
 N00B(H00B)
3.b Secondary CH2 refined with riding coordinates:
 C00K(H00A,H00C), C00L(H00E,H00F), C00O(H00G,H00H), C00P(H00I,H00J), C00S(H00K,
 H00L), C00W(H00P,H00Q), C00Y(H00U,H00V), C00Z(H00W,H00Y), C010(H01A,H01B),
 C012(H01C,H01D), C015(H01E,H01F)
3.c Aromatic/amide H refined with riding coordinates:
 N007(H007), C00D(H00D), C00X(H00X), C011(H011), C00Q(H00R), C00M(H00S),
 C00N(H00T), C014(H014), C00R(H00Z), C00V(H00), C00T(H1), C013(H013)
3.d Fitted hexagon refined as free rotating group:
 C00X(C011,C00Q,C00M,C00N,C00I), C014(C00R,C00V,C00J,C00T,C013)
3.e Idealised Me refined as rotating group:
 C00U(H00M,H00N,H00O)
;
_atom_sites_solution_hydrogens   mixed
_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 0.1355(3) 0.78090(7) 0.30722(5) 0.0740(6) Uani 1 1 d . . . . .
O002 O 0.0856(13) 0.5354(4) 0.1930(3) 0.065(2) Uani 1 1 d . . . . .
O003 O 0.4610(17) 0.5311(4) 0.2194(4) 0.077(3) Uani 1 1 d . . . . .
O004 O 0.5879(16) 0.6630(4) 0.3261(3) 0.071(3) Uani 1 1 d . . . . .
N005 N 0.3974(18) 0.6595(5) 0.2584(4) 0.062(3) Uani 1 1 d . . . . .
O006 O 0.3035(17) 0.5827(5) 0.3169(3) 0.083(3) Uani 1 1 d . . . . .
N007 N 0.2285(18) 0.6267(5) 0.2292(4) 0.063(3) Uani 1 1 d . . . . .
H007 H 0.101818 0.648242 0.220396 0.076 Uiso 1 1 calc R U . . .
N008 N 0.7570(18) 0.6671(6) 0.1938(5) 0.063(3) Uani 1 1 d . . . . .
C009 C 0.270(3) 0.5592(6) 0.2149(5) 0.065(4) Uani 1 1 d . . . . .
C00A C 0.47702(9) 0.72565(3) 0.24368(2) 0.054(3) Uani 1 1 d D . . . .
N00B N 0.6982(19) 0.9194(5) 0.1954(4) 0.071(3) Uani 1 1 d . . . . .
H00B H 0.833253 0.931470 0.207159 0.085 Uiso 1 1 d R U . . .
C00C C 0.74062(13) 0.79224(2) 0.19627(3) 0.065(3) Uani 1 1 d D . . . .
C00D C 0.45442(10) 0.84950(2) 0.24415(2) 0.057(3) Uani 1 1 d D . . . .
H00D H 0.383843 0.890567 0.254725 0.068 Uiso 1 1 calc R U . . .
C00E C 0.65966(9) 0.72876(2) 0.21080(2) 0.056(3) Uani 1 1 d D . . . .
C00F C 0.37583(15) 0.78640(2) 0.26204(3) 0.056(3) Uani 1 1 d D . . . .
C00G C 0.62691(9) 0.85266(3) 0.21251(2) 0.064(3) Uani 1 1 d D . . . .
C00H C 0.413(2) 0.6311(6) 0.3027(5) 0.069(4) Uani 1 1 d . . . . .
C00K C 0.444(3) 0.9253(8) 0.1223(6) 0.083(4) Uani 1 1 d . . . . .
H00A H 0.370307 0.883196 0.134526 0.099 Uiso 1 1 calc R U . . .
H00C H 0.350910 0.964520 0.133419 0.099 Uiso 1 1 calc R U . . .
C00L C 0.760(3) 0.6558(8) 0.1427(5) 0.077(4) Uani 1 1 d . . . . .
H00E H 0.840683 0.612064 0.136212 0.092 Uiso 1 1 calc R U . . .
H00F H 0.851438 0.692721 0.127737 0.092 Uiso 1 1 calc R U . . .
C00O C 0.103(3) 0.4655(6) 0.1752(5) 0.081(4) Uani 1 1 d . . . . .
H00G H -0.055136 0.447178 0.170046 0.097 Uiso 1 1 calc R U . . .
H00H H 0.179840 0.436618 0.199206 0.097 Uiso 1 1 calc R U . . .
C00P C 0.691(3) 0.9310(7) 0.1440(5) 0.078(4) Uani 1 1 d . . . . .
H00I H 0.793515 0.897251 0.128475 0.093 Uiso 1 1 calc R U . . .
H00J H 0.753354 0.977030 0.137235 0.093 Uiso 1 1 calc R U . . .
C00S C 0.518(3) 0.6535(8) 0.1201(6) 0.084(5) Uani 1 1 d . . . . .
H00K H 0.421818 0.690350 0.133863 0.101 Uiso 1 1 calc R U . . .
H00L H 0.443880 0.609384 0.127947 0.101 Uiso 1 1 calc R U . . .
C00U C 0.975(2) 0.7973(7) 0.1691(5) 0.081(4) Uani 1 1 d . . . . .
H00M H 1.072024 0.757627 0.176601 0.121 Uiso 1 1 calc R U . . .
H00N H 1.056490 0.839207 0.178340 0.121 Uiso 1 1 calc R U . . .
H00O H 0.944662 0.798350 0.135175 0.121 Uiso 1 1 calc R U . . .
C00W C 0.522(4) 0.6623(8) 0.0637(6) 0.099(5) Uani 1 1 d . . . . .
H00P H 0.623514 0.626414 0.050244 0.119 Uiso 1 1 calc R U . . .
H00Q H 0.363322 0.654590 0.051554 0.119 Uiso 1 1 calc R U . . .
C00X C 1.0008(19) 0.6477(4) 0.4212(4) 0.089(5) Uani 1 1 d G . . . .
H00X H 1.035150 0.600572 0.417393 0.107 Uiso 1 1 calc R U . . .
C011 C 1.1431(15) 0.6887(6) 0.4497(3) 0.101(5) Uani 1 1 d G . . . .
H011 H 1.273665 0.669362 0.465119 0.122 Uiso 1 1 calc R U . . .
C00Q C 1.0924(17) 0.7584(6) 0.4553(3) 0.081(4) Uani 1 1 d G . . . .
H00R H 1.188606 0.786178 0.474540 0.097 Uiso 1 1 calc R U . . .
C00M C 0.8993(19) 0.7871(4) 0.4324(3) 0.081(4) Uani 1 1 d G . . . .
H00S H 0.865035 0.834206 0.436236 0.097 Uiso 1 1 calc R U . . .
C00N C 0.7571(15) 0.7460(4) 0.4040(3) 0.076(4) Uani 1 1 d G . . . .
H00T H 0.626522 0.765418 0.388509 0.091 Uiso 1 1 calc R U . . .
C00I C 0.8078(17) 0.6764(4) 0.3983(3) 0.069(4) Uani 1 1 d G . . . .
C00Y C 0.606(3) 0.7307(8) 0.0463(5) 0.093(5) Uani 1 1 d . . . . .
H00U H 0.586697 0.732171 0.011703 0.112 Uiso 1 1 calc R U . . .
H00V H 0.773959 0.734613 0.053080 0.112 Uiso 1 1 calc R U . . .
C00Z C 0.655(3) 0.6295(7) 0.3709(6) 0.103(5) Uani 1 1 d . . . . .
H00W H 0.739127 0.586439 0.364159 0.123 Uiso 1 1 calc R U . . .
H00Y H 0.514727 0.618405 0.389354 0.123 Uiso 1 1 calc R U . . .
C010 C 0.555(3) 0.8622(8) 0.0468(5) 0.097(5) Uani 1 1 d . . . . .
H01A H 0.520512 0.862231 0.012711 0.117 Uiso 1 1 calc R U . . .
H01B H 0.725376 0.867330 0.050511 0.117 Uiso 1 1 calc R U . . .
C012 C 0.482(3) 0.7933(8) 0.0676(6) 0.097(5) Uani 1 1 d . . . . .
H01C H 0.312113 0.787745 0.063021 0.116 Uiso 1 1 calc R U . . .
H01D H 0.511307 0.794045 0.101883 0.116 Uiso 1 1 calc R U . . .
C014 C 0.485(3) 0.4506(7) 0.0451(4) 0.117(7) Uani 1 1 d G . . . .
H014 H 0.568370 0.446986 0.016406 0.140 Uiso 1 1 calc R U . . .
C00R C 0.277(3) 0.4880(6) 0.0468(3) 0.110(6) Uani 1 1 d G . . . .
H00Z H 0.220101 0.509832 0.019319 0.132 Uiso 1 1 calc R U . . .
C00V C 0.1536(18) 0.4933(4) 0.0893(4) 0.084(4) Uani 1 1 d G . . . .
H00 H 0.013069 0.518671 0.090440 0.101 Uiso 1 1 calc R U . . .
C00J C 0.2378(18) 0.4611(5) 0.1300(3) 0.070(4) Uani 1 1 d G . . . .
C00T C 0.4456(18) 0.4236(5) 0.1282(4) 0.088(5) Uani 1 1 d G . . . .
H1 H 0.502574 0.401819 0.155735 0.106 Uiso 1 1 calc R U . . .
C013 C 0.5691(16) 0.4183(6) 0.0858(6) 0.108(6) Uani 1 1 d G . . . .
H013 H 0.709608 0.392979 0.084615 0.129 Uiso 1 1 calc R U . . .
C015 C 0.435(4) 0.9235(8) 0.0697(6) 0.110(6) Uani 1 1 d . . . . .
H01E H 0.506438 0.965889 0.057450 0.133 Uiso 1 1 calc R U . . .
H01F H 0.269516 0.923625 0.059927 0.133 Uiso 1 1 calc R U . . .
H008 H 0.676(19) 0.636(5) 0.213(3) 0.04(3) 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
Br01 C00F 1.8721(15) . ?
O002 C009 1.304(15) . ?
O002 C00O 1.447(14) . ?
O003 C009 1.223(15) . ?
O004 C00H 1.346(15) . ?
O004 C00Z 1.468(16) . ?
N005 N007 1.418(13) . ?
N005 C00A 1.422(10) . ?
N005 C00H 1.366(16) . ?
O006 C00H 1.193(15) . ?
N007 H007 0.8700 . ?
N007 C009 1.389(15) . ?
N008 C00E 1.401(10) . ?
N008 C00L 1.455(17) . ?
N008 H008 0.94(10) . ?
C00A C00E 1.39400(11) . ?
C00A C00F 1.40900(13) . ?
N00B H00B 0.8700 . ?
N00B C00G 1.438(9) . ?
N00B C00P 1.465(17) . ?
C00C C00E 1.37600(12) . ?
C00C C00G 1.41400(12) . ?
C00C C00U 1.544(14) . ?
C00D H00D 0.9400 . ?
C00D C00F 1.39600(14) . ?
C00D C00G 1.32800(10) . ?
C00K H00A 0.9800 . ?
C00K H00C 0.9800 . ?
C00K C00P 1.53(2) . ?
C00K C015 1.48(2) . ?
C00L H00E 0.9800 . ?
C00L H00F 0.9800 . ?
C00L C00S 1.520(19) . ?
C00O H00G 0.9800 . ?
C00O H00H 0.9800 . ?
C00O C00J 1.490(16) . ?
C00P H00I 0.9800 . ?
C00P H00J 0.9800 . ?
C00S H00K 0.9800 . ?
C00S H00L 0.9800 . ?
C00S C00W 1.60(2) . ?
C00U H00M 0.9700 . ?
C00U H00N 0.9700 . ?
C00U H00O 0.9700 . ?
C00W H00P 0.9800 . ?
C00W H00Q 0.9800 . ?
C00W C00Y 1.49(2) . ?
C00X H00X 0.9400 . ?
C00X C011 1.3900 . ?
C00X C00I 1.3900 . ?
C011 H011 0.9400 . ?
C011 C00Q 1.3900 . ?
C00Q H00R 0.9400 . ?
C00Q C00M 1.3900 . ?
C00M H00S 0.9400 . ?
C00M C00N 1.3900 . ?
C00N H00T 0.9400 . ?
C00N C00I 1.3900 . ?
C00I C00Z 1.475(16) . ?
C00Y H00U 0.9800 . ?
C00Y H00V 0.9800 . ?
C00Y C012 1.53(2) . ?
C00Z H00W 0.9800 . ?
C00Z H00Y 0.9800 . ?
C010 H01A 0.9800 . ?
C010 H01B 0.9800 . ?
C010 C012 1.52(2) . ?
C010 C015 1.52(2) . ?
C012 H01C 0.9800 . ?
C012 H01D 0.9800 . ?
C014 H014 0.9400 . ?
C014 C00R 1.3900 . ?
C014 C013 1.3900 . ?
C00R H00Z 0.9400 . ?
C00R C00V 1.3900 . ?
C00V H00 0.9400 . ?
C00V C00J 1.3900 . ?
C00J C00T 1.3900 . ?
C00T H1 0.9400 . ?
C00T C013 1.3900 . ?
C013 H013 0.9400 . ?
C015 H01E 0.9800 . ?
C015 H01F 0.9800 . ?

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
C009 O002 C00O 116.0(10) . . ?
C00H O004 C00Z 114.3(11) . . ?
N007 N005 C00A 116.8(9) . . ?
C00H N005 N007 113.1(10) . . ?
C00H N005 C00A 127.6(9) . . ?
N005 N007 H007 120.8 . . ?
C009 N007 N005 118.3(11) . . ?
C009 N007 H007 120.8 . . ?
C00E N008 C00L 118.1(10) . . ?
C00E N008 H008 99(6) . . ?
C00L N008 H008 119(6) . . ?
O002 C009 N007 109.4(12) . . ?
O003 C009 O002 127.6(12) . . ?
O003 C009 N007 122.8(13) . . ?
C00E C00A N005 118.1(4) . . ?
C00E C00A C00F 120.86(5) . . ?
C00F C00A N005 121.0(4) . . ?
C00G N00B H00B 111.4 . . ?
C00G N00B C00P 117.4(9) . . ?
C00P N00B H00B 111.1 . . ?
C00E C00C C00G 119.37(6) . . ?
C00E C00C C00U 119.7(5) . . ?
C00G C00C C00U 120.3(5) . . ?
C00F C00D H00D 119.3 . . ?
C00G C00D H00D 119.3 . . ?
C00G C00D C00F 121.32(6) . . ?
C00A C00E N008 119.0(5) . . ?
C00C C00E N008 121.9(5) . . ?
C00C C00E C00A 119.10(5) . . ?
C00A C00F Br01 120.07(5) . . ?
C00D C00F Br01 121.97(6) . . ?
C00D C00F C00A 117.91(6) . . ?
C00C C00G N00B 120.4(4) . . ?
C00D C00G N00B 118.4(4) . . ?
C00D C00G C00C 121.19(6) . . ?
O004 C00H N005 107.9(11) . . ?
O006 C00H O004 125.7(14) . . ?
O006 C00H N005 126.1(13) . . ?
H00A C00K H00C 107.4 . . ?
C00P C00K H00A 108.4 . . ?
C00P C00K H00C 108.4 . . ?
C015 C00K H00A 108.4 . . ?
C015 C00K H00C 108.4 . . ?
C015 C00K C00P 115.7(15) . . ?
N008 C00L H00E 108.8 . . ?
N008 C00L H00F 108.8 . . ?
N008 C00L C00S 114.0(12) . . ?
H00E C00L H00F 107.7 . . ?
C00S C00L H00E 108.8 . . ?
C00S C00L H00F 108.8 . . ?
O002 C00O H00G 109.1 . . ?
O002 C00O H00H 109.1 . . ?
O002 C00O C00J 112.6(10) . . ?
H00G C00O H00H 107.8 . . ?
C00J C00O H00G 109.1 . . ?
C00J C00O H00H 109.1 . . ?
N00B C00P C00K 114.1(12) . . ?
N00B C00P H00I 108.7 . . ?
N00B C00P H00J 108.7 . . ?
C00K C00P H00I 108.7 . . ?
C00K C00P H00J 108.7 . . ?
H00I C00P H00J 107.6 . . ?
C00L C00S H00K 108.9 . . ?
C00L C00S H00L 108.9 . . ?
C00L C00S C00W 113.6(14) . . ?
H00K C00S H00L 107.7 . . ?
C00W C00S H00K 108.9 . . ?
C00W C00S H00L 108.9 . . ?
C00C C00U H00M 109.5 . . ?
C00C C00U H00N 109.5 . . ?
C00C C00U H00O 109.5 . . ?
H00M C00U H00N 109.5 . . ?
H00M C00U H00O 109.5 . . ?
H00N C00U H00O 109.5 . . ?
C00S C00W H00P 108.5 . . ?
C00S C00W H00Q 108.5 . . ?
H00P C00W H00Q 107.5 . . ?
C00Y C00W C00S 115.2(13) . . ?
C00Y C00W H00P 108.5 . . ?
C00Y C00W H00Q 108.5 . . ?
C011 C00X H00X 120.0 . . ?
C011 C00X C00I 120.0 . . ?
C00I C00X H00X 120.0 . . ?
C00X C011 H011 120.0 . . ?
C00X C011 C00Q 120.0 . . ?
C00Q C011 H011 120.0 . . ?
C011 C00Q H00R 120.0 . . ?
C00M C00Q C011 120.0 . . ?
C00M C00Q H00R 120.0 . . ?
C00Q C00M H00S 120.0 . . ?
C00Q C00M C00N 120.0 . . ?
C00N C00M H00S 120.0 . . ?
C00M C00N H00T 120.0 . . ?
C00I C00N C00M 120.0 . . ?
C00I C00N H00T 120.0 . . ?
C00X C00I C00Z 117.6(9) . . ?
C00N C00I C00X 120.0 . . ?
C00N C00I C00Z 122.3(9) . . ?
C00W C00Y H00U 108.4 . . ?
C00W C00Y H00V 108.4 . . ?
C00W C00Y C012 115.4(14) . . ?
H00U C00Y H00V 107.5 . . ?
C012 C00Y H00U 108.4 . . ?
C012 C00Y H00V 108.4 . . ?
O004 C00Z C00I 109.4(11) . . ?
O004 C00Z H00W 109.8 . . ?
O004 C00Z H00Y 109.8 . . ?
C00I C00Z H00W 109.8 . . ?
C00I C00Z H00Y 109.8 . . ?
H00W C00Z H00Y 108.2 . . ?
H01A C010 H01B 107.7 . . ?
C012 C010 H01A 108.8 . . ?
C012 C010 H01B 108.8 . . ?
C012 C010 C015 113.6(14) . . ?
C015 C010 H01A 108.8 . . ?
C015 C010 H01B 108.8 . . ?
C00Y C012 H01C 108.6 . . ?
C00Y C012 H01D 108.6 . . ?
C010 C012 C00Y 114.7(14) . . ?
C010 C012 H01C 108.6 . . ?
C010 C012 H01D 108.6 . . ?
H01C C012 H01D 107.6 . . ?
C00R C014 H014 120.0 . . ?
C00R C014 C013 120.0 . . ?
C013 C014 H014 120.0 . . ?
C014 C00R H00Z 120.0 . . ?
C014 C00R C00V 120.0 . . ?
C00V C00R H00Z 120.0 . . ?
C00R C00V H00 120.0 . . ?
C00R C00V C00J 120.0 . . ?
C00J C00V H00 120.0 . . ?
C00V C00J C00O 120.1(10) . . ?
C00T C00J C00O 119.9(10) . . ?
C00T C00J C00V 120.0 . . ?
C00J C00T H1 120.0 . . ?
C013 C00T C00J 120.0 . . ?
C013 C00T H1 120.0 . . ?
C014 C013 H013 120.0 . . ?
C00T C013 C014 120.0 . . ?
C00T C013 H013 120.0 . . ?
C00K C015 C010 115.1(14) . . ?
C00K C015 H01E 108.5 . . ?
C00K C015 H01F 108.5 . . ?
C010 C015 H01E 108.5 . . ?
C010 C015 H01F 108.5 . . ?
H01E C015 H01F 107.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N007 H007 N008 0.87 2.13 2.971(14) 161.1 1_455 yes
C00P H00J O006 0.98 2.44 3.140(16) 127.8 3_655 yes
N008 H008 O003 0.94(10) 2.37(10) 3.212(15) 148(8) . yes
N008 H008 N005 0.94(10) 2.09(10) 2.744(16) 126(8) . yes

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
O002 C00O C00J C00V -63.9(14) . . . . ?
O002 C00O C00J C00T 117.4(10) . . . . ?
N005 N007 C009 O002 172.8(10) . . . . ?
N005 N007 C009 O003 -12.7(19) . . . . ?
N005 C00A C00E N008 -0.1(7) . . . . ?
N005 C00A C00E C00C -179.5(5) . . . . ?
N005 C00A C00F Br01 0.9(5) . . . . ?
N005 C00A C00F C00D -176.8(5) . . . . ?
N007 N005 C00A C00E -84.7(9) . . . . ?
N007 N005 C00A C00F 95.8(8) . . . . ?
N007 N005 C00H O004 175.9(9) . . . . ?
N007 N005 C00H O006 1.6(18) . . . . ?
N008 C00L C00S C00W 163.8(12) . . . . ?
C009 O002 C00O C00J -78.8(15) . . . . ?
C00A N005 N007 C009 129.1(11) . . . . ?
C00A N005 C00H O004 -22.6(16) . . . . ?
C00A N005 C00H O006 163.0(11) . . . . ?
C00E N008 C00L C00S -61.6(16) . . . . ?
C00E C00A C00F Br01 -178.57(8) . . . . ?
C00E C00A C00F C00D 3.79(12) . . . . ?
C00E C00C C00G N00B -175.9(5) . . . . ?
C00E C00C C00G C00D 4.90(13) . . . . ?
C00F C00A C00E N008 179.3(5) . . . . ?
C00F C00A C00E C00C -0.10(11) . . . . ?
C00F C00D C00G N00B 179.7(5) . . . . ?
C00F C00D C00G C00C -1.10(12) . . . . ?
C00G N00B C00P C00K 62.2(15) . . . . ?
C00G C00C C00E N008 176.4(6) . . . . ?
C00G C00C C00E C00A -4.18(13) . . . . ?
C00G C00D C00F Br01 179.23(8) . . . . ?
C00G C00D C00F C00A -3.18(12) . . . . ?
C00H O004 C00Z C00I -167.3(11) . . . . ?
C00H N005 N007 C009 -67.3(14) . . . . ?
C00H N005 C00A C00E 114.4(11) . . . . ?
C00H N005 C00A C00F -65.1(13) . . . . ?
C00L N008 C00E C00A 123.9(10) . . . . ?
C00L N008 C00E C00C -56.6(12) . . . . ?
C00L C00S C00W C00Y -65(2) . . . . ?
C00O O002 C009 O003 5(2) . . . . ?
C00O O002 C009 N007 179.1(11) . . . . ?
C00O C00J C00T C013 178.7(10) . . . . ?
C00P N00B C00G C00C 57.4(11) . . . . ?
C00P N00B C00G C00D -123.4(9) . . . . ?
C00P C00K C015 C010 62.8(19) . . . . ?
C00S C00W C00Y C012 -53(2) . . . . ?
C00U C00C C00E N008 -13.1(9) . . . . ?
C00U C00C C00E C00A 166.4(6) . . . . ?
C00U C00C C00G N00B 13.6(8) . . . . ?
C00U C00C C00G C00D -165.6(6) . . . . ?
C00W C00Y C012 C010 -175.5(15) . . . . ?
C00X C011 C00Q C00M 0.0 . . . . ?
C00X C00I C00Z O004 -138.6(10) . . . . ?
C011 C00X C00I C00N 0.0 . . . . ?
C011 C00X C00I C00Z -176.5(11) . . . . ?
C011 C00Q C00M C00N 0.0 . . . . ?
C00Q C00M C00N C00I 0.0 . . . . ?
C00M C00N C00I C00X 0.0 . . . . ?
C00M C00N C00I C00Z 176.4(12) . . . . ?
C00N C00I C00Z O004 45.0(17) . . . . ?
C00I C00X C011 C00Q 0.0 . . . . ?
C00Z O004 C00H N005 -169.0(12) . . . . ?
C00Z O004 C00H O006 5(2) . . . . ?
C012 C010 C015 C00K 51(2) . . . . ?
C014 C00R C00V C00J 0.0 . . . . ?
C00R C014 C013 C00T 0.0 . . . . ?
C00R C00V C00J C00O -178.7(10) . . . . ?
C00R C00V C00J C00T 0.0 . . . . ?
C00V C00J C00T C013 0.0 . . . . ?
C00J C00T C013 C014 0.0 . . . . ?
C013 C014 C00R C00V 0.0 . . . . ?
C015 C00K C00P N00B -169.0(11) . . . . ?
C015 C010 C012 C00Y -178.2(15) . . . . ?

_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_ghc_zcy_5_18_0m
_database_code_depnum_ccdc_archive 'CCDC 2500739'
loop_
_audit_author_name
_audit_author_address
'Xiaoyu Yang'
;ShanghaiTech University
China
;
_audit_update_record             
;
2025-11-06 deposited with the CCDC.	2026-02-12 downloaded from the CCDC.
;
_audit_creation_date             2025-09-01
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H28 Cl N3 O2'
_chemical_formula_sum            'C24 H28 Cl N3 O2'
_chemical_formula_weight         425.94
_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 0.0137 0.0067 '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 0.3281 0.5435 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 '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                   8.6243(3)
_cell_length_b                   9.9669(3)
_cell_length_c                   16.1910(5)
_cell_angle_alpha                78.7430(10)
_cell_angle_beta                 82.7240(10)
_cell_angle_gamma                82.149(2)
_cell_volume                     1344.99(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6307
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      56.77
_cell_measurement_theta_min      2.43
_shelx_estimated_absorpt_T_max   0.913
_shelx_estimated_absorpt_T_min   0.913
_exptl_absorpt_coefficient_mu    0.932
_exptl_absorpt_correction_T_max  0.3057
_exptl_absorpt_correction_T_min  0.1428
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1802 before and 0.0794 after correction.
The Ratio of minimum to maximum transmission is 0.4671.
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    1.052
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             452
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0573
_diffrn_reflns_av_unetI/netI     0.0843
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10406
_diffrn_reflns_point_group_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         53.899
_diffrn_reflns_theta_min         2.434
_diffrn_ambient_temperature      150.0
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker SMART CCD 1K area detector'
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART CCD 1K area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34138
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           3.57
_diffrn_source_power             0.249543
_diffrn_source_target            Mo
_diffrn_source_voltage           69.9
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3990
_reflns_number_total             4762
_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 V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.580
_refine_diff_density_min         -0.466
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         4762
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0732
_refine_ls_R_factor_gt           0.0656
_refine_ls_restrained_S_all      1.057
_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)+(0.1092P)²+0.6957P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1955
_refine_ls_wR_factor_ref         0.2041
_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
2.a Secondary CH2 refined with riding coordinates:
 C00C(H00A,H00B), C00G(H00C,H00D), C00L(H00F,H00G), C00O(H00J,H00L), C00P(H00O,
 H00P), C00R(H00R,H00S), C00S(H00T,H00U), C00T(H00V,H00W), C00U(H00X,H00Y),
 C00V(H00Z,H)
2.b Aromatic/amide H refined with riding coordinates:
 N007(H007), C00E(H00E), C00H(H00H), C00I(H00I), C00K(H00K), C00M(H00M),
 C00N(H00N), C00Q(H00Q)
;
_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
Cl01 Cl 0.89499(8) 0.25036(7) 0.49720(4) 0.0455(2) Uani 1 1 d . . . . .
O002 O 0.7493(2) 0.0357(2) 0.55726(11) 0.0468(5) Uani 1 1 d . . . . .
O003 O 0.7948(2) 0.5663(2) 0.02427(11) 0.0487(5) Uani 1 1 d . . . . .
N004 N 0.7873(2) 0.08756(19) 0.41402(12) 0.0318(5) Uani 1 1 d . . . . .
N005 N 0.7169(2) 0.45362(19) 0.16003(12) 0.0321(5) Uani 1 1 d . . . . .
N007 N 0.9633(3) 0.4073(2) 0.10640(13) 0.0412(5) Uani 1 1 d . . . . .
H007 H 1.051259 0.411763 0.072418 0.049 Uiso 1 1 calc R U . . .
C008 C 0.7358(3) 0.2834(2) 0.29940(14) 0.0289(5) Uani 1 1 d . . . . .
C009 C 0.8424(3) 0.1769(2) 0.33780(14) 0.0312(5) Uani 1 1 d . . . . .
C00A C 0.7908(3) 0.3506(2) 0.21940(14) 0.0302(5) Uani 1 1 d . . . . .
C00B C 0.9462(3) 0.3218(3) 0.18428(15) 0.0352(5) Uani 1 1 d . . . . .
C00C C 0.5485(3) 0.4856(2) 0.15257(15) 0.0354(6) Uani 1 1 d . . . . .
H00A H 0.532084 0.561098 0.103637 0.042 Uiso 1 1 calc R U . . .
H00B H 0.496663 0.519095 0.204080 0.042 Uiso 1 1 calc R U . . .
C00D C 0.5805(3) 0.3279(2) 0.34361(14) 0.0303(5) Uani 1 1 d . . . . .
C00E C 0.4542(3) 0.2505(2) 0.36124(16) 0.0359(6) Uani 1 1 d . . . . .
H00E H 0.465454 0.162358 0.345608 0.043 Uiso 1 1 calc R U . . .
C00F C 0.7972(3) 0.1056(2) 0.49270(15) 0.0340(5) Uani 1 1 d . . . . .
C00G C 0.7076(3) -0.0329(3) 0.40677(16) 0.0399(6) Uani 1 1 d . . . . .
H00C H 0.596417 -0.019123 0.430830 0.048 Uiso 1 1 calc R U . . .
H00D H 0.758695 -0.116914 0.440803 0.048 Uiso 1 1 calc R U . . .
C00H C 0.9952(3) 0.1469(3) 0.30261(15) 0.0352(5) Uani 1 1 d . . . . .
H00H H 1.062699 0.074658 0.331697 0.042 Uiso 1 1 calc R U . . .
C00I C 0.3118(3) 0.2996(3) 0.40130(17) 0.0429(6) Uani 1 1 d . . . . .
H00I H 0.225879 0.246120 0.411916 0.051 Uiso 1 1 calc R U . . .
C00J C 0.8233(3) 0.4838(3) 0.09005(16) 0.0384(6) Uani 1 1 d . . . . .
C00K C 1.0508(3) 0.2213(3) 0.22527(16) 0.0391(6) Uani 1 1 d . . . . .
H00K H 1.156472 0.203726 0.201612 0.047 Uiso 1 1 calc R U . . .
C00L C 0.4703(3) 0.3630(3) 0.14107(19) 0.0456(7) Uani 1 1 d . . . . .
H00F H 0.453392 0.302736 0.196992 0.055 Uiso 1 1 calc R U . . .
H00G H 0.365432 0.397737 0.121653 0.055 Uiso 1 1 calc R U . . .
C00M C 0.5606(3) 0.4568(3) 0.36853(17) 0.0414(6) Uani 1 1 d . . . . .
H00M H 0.645397 0.511593 0.357234 0.050 Uiso 1 1 calc R U . . .
C00N C 0.2953(4) 0.4261(3) 0.42561(19) 0.0482(7) Uani 1 1 d . . . . .
H00N H 0.198374 0.459245 0.453722 0.058 Uiso 1 1 calc R U . . .
C00O C 0.5600(4) 0.2763(3) 0.07939(19) 0.0512(7) Uani 1 1 d . . . . .
H00J H 0.662935 0.236848 0.099815 0.061 Uiso 1 1 calc R U . . .
H00L H 0.580442 0.336081 0.023597 0.061 Uiso 1 1 calc R U . . .
C00P C 0.7125(4) -0.0545(3) 0.31656(19) 0.0498(7) Uani 1 1 d . . . . .
H00O H 0.819833 -0.094101 0.297860 0.060 Uiso 1 1 calc R U . . .
H00P H 0.689686 0.035715 0.279398 0.060 Uiso 1 1 calc R U . . .
C00Q C 0.4197(4) 0.5052(3) 0.4092(2) 0.0534(8) Uani 1 1 d . . . . .
H00Q H 0.407996 0.592569 0.425948 0.064 Uiso 1 1 calc R U . . .
C00R C 0.4611(4) 0.0384(3) 0.1423(2) 0.0561(8) Uani 1 1 d . . . . .
H00R H 0.372523 -0.011847 0.137031 0.067 Uiso 1 1 calc R U . . .
H00S H 0.438186 0.074174 0.196012 0.067 Uiso 1 1 calc R U . . .
C00S C 0.4708(4) 0.1596(3) 0.0688(2) 0.0613(9) Uani 1 1 d . . . . .
H00T H 0.362156 0.199055 0.057663 0.074 Uiso 1 1 calc R U . . .
H00U H 0.520899 0.123508 0.017827 0.074 Uiso 1 1 calc R U . . .
C00T C 0.5947(4) -0.1500(3) 0.3067(2) 0.0592(8) Uani 1 1 d . . . . .
H00V H 0.610048 -0.236411 0.348421 0.071 Uiso 1 1 calc R U . . .
H00W H 0.486715 -0.105605 0.319585 0.071 Uiso 1 1 calc R U . . .
C00U C 0.6117(4) -0.0622(4) 0.1464(2) 0.0627(9) Uani 1 1 d . . . . .
H00X H 0.633375 -0.097644 0.092620 0.075 Uiso 1 1 calc R U . . .
H00Y H 0.699942 -0.010582 0.150395 0.075 Uiso 1 1 calc R U . . .
C00V C 0.6101(5) -0.1844(4) 0.2192(3) 0.0709(10) Uani 1 1 d . . . . .
H00Z H 0.521627 -0.235896 0.215359 0.085 Uiso 1 1 calc R U . . .
H H 0.708639 -0.246574 0.211716 0.085 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
Cl01 C00F 1.786(3) . ?
O002 C00F 1.197(3) . ?
O003 C00J 1.241(3) . ?
N004 C009 1.442(3) . ?
N004 C00F 1.335(3) . ?
N004 C00G 1.493(3) . ?
N005 C00A 1.406(3) . ?
N005 C00C 1.458(3) . ?
N005 C00J 1.377(3) . ?
N007 H007 0.8800 . ?
N007 C00B 1.381(3) . ?
N007 C00J 1.364(3) . ?
C008 C009 1.406(3) . ?
C008 C00A 1.394(3) . ?
C008 C00D 1.491(3) . ?
C009 C00H 1.385(4) . ?
C00A C00B 1.402(4) . ?
C00B C00K 1.379(4) . ?
C00C H00A 0.9900 . ?
C00C H00B 0.9900 . ?
C00C C00L 1.526(4) . ?
C00D C00E 1.388(3) . ?
C00D C00M 1.403(3) . ?
C00E H00E 0.9500 . ?
C00E C00I 1.388(4) . ?
C00G H00C 0.9900 . ?
C00G H00D 0.9900 . ?
C00G C00P 1.512(4) . ?
C00H H00H 0.9500 . ?
C00H C00K 1.389(4) . ?
C00I H00I 0.9500 . ?
C00I C00N 1.376(4) . ?
C00K H00K 0.9500 . ?
C00L H00F 0.9900 . ?
C00L H00G 0.9900 . ?
C00L C00O 1.517(4) . ?
C00M H00M 0.9500 . ?
C00M C00Q 1.380(4) . ?
C00N H00N 0.9500 . ?
C00N C00Q 1.386(4) . ?
C00O H00J 0.9900 . ?
C00O H00L 0.9900 . ?
C00O C00S 1.527(4) . ?
C00P H00O 0.9900 . ?
C00P H00P 0.9900 . ?
C00P C00T 1.526(4) . ?
C00Q H00Q 0.9500 . ?
C00R H00R 0.9900 . ?
C00R H00S 0.9900 . ?
C00R C00S 1.524(5) . ?
C00R C00U 1.528(4) . ?
C00S H00T 0.9900 . ?
C00S H00U 0.9900 . ?
C00T H00V 0.9900 . ?
C00T H00W 0.9900 . ?
C00T C00V 1.508(5) . ?
C00U H00X 0.9900 . ?
C00U H00Y 0.9900 . ?
C00U C00V 1.520(5) . ?
C00V H00Z 0.9900 . ?
C00V H 0.9900 . ?

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
C009 N004 C00G 118.99(18) . . ?
C00F N004 C009 125.1(2) . . ?
C00F N004 C00G 115.8(2) . . ?
C00A N005 C00C 127.2(2) . . ?
C00J N005 C00A 108.4(2) . . ?
C00J N005 C00C 120.0(2) . . ?
C00B N007 H007 125.1 . . ?
C00J N007 H007 125.1 . . ?
C00J N007 C00B 109.8(2) . . ?
C009 C008 C00D 122.4(2) . . ?
C00A C008 C009 115.0(2) . . ?
C00A C008 C00D 122.4(2) . . ?
C008 C009 N004 118.7(2) . . ?
C00H C009 N004 118.0(2) . . ?
C00H C009 C008 123.1(2) . . ?
C008 C00A N005 131.6(2) . . ?
C008 C00A C00B 121.7(2) . . ?
C00B C00A N005 106.7(2) . . ?
N007 C00B C00A 107.2(2) . . ?
C00K C00B N007 130.9(2) . . ?
C00K C00B C00A 121.9(2) . . ?
N005 C00C H00A 108.9 . . ?
N005 C00C H00B 108.9 . . ?
N005 C00C C00L 113.5(2) . . ?
H00A C00C H00B 107.7 . . ?
C00L C00C H00A 108.9 . . ?
C00L C00C H00B 108.9 . . ?
C00E C00D C008 124.3(2) . . ?
C00E C00D C00M 118.0(2) . . ?
C00M C00D C008 117.7(2) . . ?
C00D C00E H00E 119.4 . . ?
C00D C00E C00I 121.2(2) . . ?
C00I C00E H00E 119.4 . . ?
O002 C00F Cl01 119.30(19) . . ?
O002 C00F N004 127.0(2) . . ?
N004 C00F Cl01 113.71(18) . . ?
N004 C00G H00C 108.9 . . ?
N004 C00G H00D 108.9 . . ?
N004 C00G C00P 113.2(2) . . ?
H00C C00G H00D 107.8 . . ?
C00P C00G H00C 108.9 . . ?
C00P C00G H00D 108.9 . . ?
C009 C00H H00H 119.6 . . ?
C009 C00H C00K 120.8(2) . . ?
C00K C00H H00H 119.6 . . ?
C00E C00I H00I 120.1 . . ?
C00N C00I C00E 119.8(3) . . ?
C00N C00I H00I 120.1 . . ?
O003 C00J N005 125.4(2) . . ?
O003 C00J N007 126.8(2) . . ?
N007 C00J N005 107.8(2) . . ?
C00B C00K C00H 117.2(2) . . ?
C00B C00K H00K 121.4 . . ?
C00H C00K H00K 121.4 . . ?
C00C C00L H00F 108.3 . . ?
C00C C00L H00G 108.3 . . ?
H00F C00L H00G 107.4 . . ?
C00O C00L C00C 115.8(2) . . ?
C00O C00L H00F 108.3 . . ?
C00O C00L H00G 108.3 . . ?
C00D C00M H00M 119.5 . . ?
C00Q C00M C00D 121.0(3) . . ?
C00Q C00M H00M 119.5 . . ?
C00I C00N H00N 119.9 . . ?
C00I C00N C00Q 120.2(3) . . ?
C00Q C00N H00N 119.9 . . ?
C00L C00O H00J 109.1 . . ?
C00L C00O H00L 109.1 . . ?
C00L C00O C00S 112.5(3) . . ?
H00J C00O H00L 107.8 . . ?
C00S C00O H00J 109.1 . . ?
C00S C00O H00L 109.1 . . ?
C00G C00P H00O 109.1 . . ?
C00G C00P H00P 109.1 . . ?
C00G C00P C00T 112.6(3) . . ?
H00O C00P H00P 107.8 . . ?
C00T C00P H00O 109.1 . . ?
C00T C00P H00P 109.1 . . ?
C00M C00Q C00N 119.8(3) . . ?
C00M C00Q H00Q 120.1 . . ?
C00N C00Q H00Q 120.1 . . ?
H00R C00R H00S 107.7 . . ?
C00S C00R H00R 108.9 . . ?
C00S C00R H00S 108.9 . . ?
C00S C00R C00U 113.4(3) . . ?
C00U C00R H00R 108.9 . . ?
C00U C00R H00S 108.9 . . ?
C00O C00S H00T 108.0 . . ?
C00O C00S H00U 108.0 . . ?
C00R C00S C00O 117.1(3) . . ?
C00R C00S H00T 108.0 . . ?
C00R C00S H00U 108.0 . . ?
H00T C00S H00U 107.3 . . ?
C00P C00T H00V 109.0 . . ?
C00P C00T H00W 109.0 . . ?
H00V C00T H00W 107.8 . . ?
C00V C00T C00P 113.1(3) . . ?
C00V C00T H00V 109.0 . . ?
C00V C00T H00W 109.0 . . ?
C00R C00U H00X 108.3 . . ?
C00R C00U H00Y 108.3 . . ?
H00X C00U H00Y 107.4 . . ?
C00V C00U C00R 115.9(3) . . ?
C00V C00U H00X 108.3 . . ?
C00V C00U H00Y 108.3 . . ?
C00T C00V C00U 115.7(3) . . ?
C00T C00V H00Z 108.4 . . ?
C00T C00V H 108.4 . . ?
C00U C00V H00Z 108.4 . . ?
C00U C00V H 108.4 . . ?
H00Z C00V H 107.4 . . ?

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
N004 C009 C00H C00K 174.2(2) . . . . ?
N004 C00G C00P C00T -164.1(2) . . . . ?
N005 C00A C00B N007 0.7(3) . . . . ?
N005 C00A C00B C00K -177.9(2) . . . . ?
N005 C00C C00L C00O -43.4(3) . . . . ?
N007 C00B C00K C00H -176.8(3) . . . . ?
C008 C009 C00H C00K -0.9(4) . . . . ?
C008 C00A C00B N007 -178.5(2) . . . . ?
C008 C00A C00B C00K 2.9(4) . . . . ?
C008 C00D C00E C00I -178.8(2) . . . . ?
C008 C00D C00M C00Q 179.6(3) . . . . ?
C009 N004 C00F Cl01 -2.6(3) . . . . ?
C009 N004 C00F O002 178.0(2) . . . . ?
C009 N004 C00G C00P 6.9(3) . . . . ?
C009 C008 C00A N005 175.2(2) . . . . ?
C009 C008 C00A C00B -5.8(3) . . . . ?
C009 C008 C00D C00E -71.1(3) . . . . ?
C009 C008 C00D C00M 109.2(3) . . . . ?
C009 C00H C00K C00B -2.3(4) . . . . ?
C00A N005 C00C C00L -56.6(3) . . . . ?
C00A N005 C00J O003 176.9(3) . . . . ?
C00A N005 C00J N007 -3.1(3) . . . . ?
C00A C008 C009 N004 -170.15(19) . . . . ?
C00A C008 C009 C00H 4.9(3) . . . . ?
C00A C008 C00D C00E 113.5(3) . . . . ?
C00A C008 C00D C00M -66.1(3) . . . . ?
C00A C00B C00K C00H 1.3(4) . . . . ?
C00B N007 C00J O003 -176.5(3) . . . . ?
C00B N007 C00J N005 3.5(3) . . . . ?
C00C N005 C00A C008 -23.3(4) . . . . ?
C00C N005 C00A C00B 157.6(2) . . . . ?
C00C N005 C00J O003 18.8(4) . . . . ?
C00C N005 C00J N007 -161.2(2) . . . . ?
C00C C00L C00O C00S -177.6(2) . . . . ?
C00D C008 C009 N004 14.2(3) . . . . ?
C00D C008 C009 C00H -170.8(2) . . . . ?
C00D C008 C00A N005 -9.1(4) . . . . ?
C00D C008 C00A C00B 169.9(2) . . . . ?
C00D C00E C00I C00N -1.2(4) . . . . ?
C00D C00M C00Q C00N -0.2(5) . . . . ?
C00E C00D C00M C00Q -0.1(4) . . . . ?
C00E C00I C00N C00Q 0.9(4) . . . . ?
C00F N004 C009 C008 -93.5(3) . . . . ?
C00F N004 C009 C00H 91.2(3) . . . . ?
C00F N004 C00G C00P -175.1(2) . . . . ?
C00G N004 C009 C008 84.3(3) . . . . ?
C00G N004 C009 C00H -91.0(3) . . . . ?
C00G N004 C00F Cl01 179.55(17) . . . . ?
C00G N004 C00F O002 0.1(4) . . . . ?
C00G C00P C00T C00V -173.9(3) . . . . ?
C00I C00N C00Q C00M -0.1(5) . . . . ?
C00J N005 C00A C008 -179.4(2) . . . . ?
C00J N005 C00A C00B 1.5(3) . . . . ?
C00J N005 C00C C00L 97.0(3) . . . . ?
C00J N007 C00B C00A -2.6(3) . . . . ?
C00J N007 C00B C00K 175.7(3) . . . . ?
C00L C00O C00S C00R -72.6(4) . . . . ?
C00M C00D C00E C00I 0.8(4) . . . . ?
C00P C00T C00V C00U -50.7(4) . . . . ?
C00R C00U C00V C00T -63.9(4) . . . . ?
C00S C00R C00U C00V 179.2(3) . . . . ?
C00U C00R C00S C00O -78.4(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 0.000 0.000 380.5 101.7 '3 isopropanol'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
