# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_mo_lidongqiu_20200603_5181_0m
_database_code_depnum_ccdc_archive 'CCDC 2118486'
loop_
_audit_author_name
_audit_author_address
'Xin He'
;Xiaan Jiaotong University
China
;
_audit_update_record             
;
2021-10-29 deposited with the CCDC.	2022-10-14 downloaded from the CCDC.
;
_audit_creation_date             2021-10-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        HX-5181
_chemical_formula_moiety         '4(C28 H33 N2 O)'
_chemical_formula_sum            'C112 H132 N8 O4'
_chemical_formula_weight         1654.25
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   6.2055(17)
_cell_length_b                   11.319(3)
_cell_length_c                   32.886(9)
_cell_angle_alpha                89.884(3)
_cell_angle_beta                 85.258(4)
_cell_angle_gamma                89.848(4)
_cell_volume                     2302.0(11)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9168
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      26.538
_cell_measurement_theta_min      2.188
_shelx_estimated_absorpt_T_max   0.986
_shelx_estimated_absorpt_T_min   0.983
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6102
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2012/1 (Bruker,2012) was used for absorption correction. wR2(int) was 0.1683 before and 0.0827 after correction. The Ratio of minimum to maximum transmission is 0.8186. The λ/2 correction factor is 0.0015.'
_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    1.193
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             892
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0446
_diffrn_reflns_av_unetI/netI     0.0751
_diffrn_reflns_Laue_measured_fraction_full 0.615
_diffrn_reflns_Laue_measured_fraction_max 0.637
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            14200
_diffrn_reflns_point_group_measured_fraction_full 0.615
_diffrn_reflns_point_group_measured_fraction_max 0.637
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.671
_diffrn_reflns_theta_min         1.799
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.615
_diffrn_measured_fraction_theta_max 0.637
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4299
_reflns_number_total             6186
_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 v8.27A (Bruker, 2012)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.27A (Bruker, 2012)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.193
_refine_diff_density_min         -0.290
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         6186
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0995
_refine_ls_R_factor_gt           0.0728
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0841P)²+1.6459P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1952
_refine_ls_wR_factor_ref         0.2062
_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 Ternary CH refined with riding coordinates:
 C00D(H00N), C00F(H00F), C01K(H01L), C01L(H01Z)
2.b Secondary CH2 refined with riding coordinates:
 C007(H00A,H00B), C009(H00L,H00M), C00N(H00C,H00D), C00O(H00Q,H00R), C00Q(H00S,
 H00T), C00V(H00E,H00G), C00W(H00X,H00Y), C00Z(H00H,H00J), C011(H01Q,H01R),
 C014(H01A,H01B), C017(H01C,H01D), C01A(H01S,H01T), C01C(H01U,H01V), C01G(H01Y,
 H), C01H(H01G,H01H), C01J(H01J,H01K), C01M(H01M,H01N), C01N(H01,HA), C01O(H0AA,
 HB), C01P(H01O,H01P)
2.c Aromatic/amide H refined with riding coordinates:
 N005(H005), N006(H006), C00H(H00O), C00I(H00I), C00K(H00K), C00P(H00P),
 C00R(H00V), C00S(H00W), C00U(H00U), C00X(H00Z), C00Y(H00), C013(H013),
 C015(H015), C016(H016), C018(H018), C019(H019), C01B(H01E), C01D(H01F),
 C01E(H01W), C01F(H01X), C01I(H01I), C01Q(H1AA)
;
_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
O001 O 0.1361(4) 0.79017(19) 0.18533(7) 0.0268(5) Uani 1 1 d . . . . .
O002 O 0.8637(4) 0.29009(19) 0.31459(8) 0.0271(5) Uani 1 1 d . . . . .
N003 N -0.0823(5) 0.6982(2) 0.14122(8) 0.0198(6) Uani 1 1 d . . . . .
N004 N 1.0821(5) 0.1979(2) 0.35872(8) 0.0202(6) Uani 1 1 d . . . . .
N005 N 1.2339(4) 0.0606(2) 0.40048(8) 0.0206(6) Uani 1 1 d . . . . .
N006 N -0.2336(4) 0.5609(2) 0.09953(8) 0.0204(6) Uani 1 1 d . . . . .
C007 C -0.4674(5) 0.4505(3) 0.05833(10) 0.0229(7) Uani 1 1 d . . . . .
H00A H -0.4403 0.5102 0.0373 0.027 Uiso 1 1 calc R . . . .
H00B H -0.5936 0.4747 0.0757 0.027 Uiso 1 1 calc R . . . .
C008 C 0.8917(5) 0.0748(3) 0.31870(9) 0.0186(6) Uani 1 1 d . . . . .
C009 C 1.4687(5) -0.0501(3) 0.44157(10) 0.0225(7) Uani 1 1 d . . . . .
H00L H 1.5949 -0.0270 0.4240 0.027 Uiso 1 1 calc R . . . .
H00M H 1.4426 0.0101 0.4624 0.027 Uiso 1 1 calc R . . . .
C00A C 0.9366(5) 0.2014(3) 0.32927(9) 0.0195(6) Uani 1 1 d . . . . .
C00B C -0.0033(5) 0.3732(3) 0.15993(9) 0.0193(6) Uani 1 1 d . . . . .
C00C C 0.1090(5) 0.5748(3) 0.18127(9) 0.0187(6) Uani 1 1 d . . . . .
C00D C 1.2721(5) -0.0580(3) 0.41624(9) 0.0189(6) Uani 1 1 d . . . . .
H00N H 1.3040 -0.1126 0.3934 0.023 Uiso 1 1 calc R . . . .
C00E C 0.0636(5) 0.7013(3) 0.17076(10) 0.0199(6) Uani 1 1 d . . . . .
C00F C -0.2725(5) 0.4423(3) 0.08375(10) 0.0194(6) Uani 1 1 d . . . . .
H00F H -0.3043 0.3875 0.1066 0.023 Uiso 1 1 calc R . . . .
C00G C -0.0043(5) 0.5038(3) 0.15781(9) 0.0191(6) Uani 1 1 d . . . . .
C00H C 1.1858(6) -0.1899(3) 0.32418(10) 0.0250(7) Uani 1 1 d . . . . .
H00O H 1.3143 -0.1502 0.3169 0.030 Uiso 1 1 calc R . . . .
C00I C -0.1858(6) 0.3103(3) 0.17576(10) 0.0247(7) Uani 1 1 d . . . . .
H00I H -0.3145 0.3502 0.1829 0.030 Uiso 1 1 calc R . . . .
C00J C 0.2559(5) 0.5417(3) 0.21252(9) 0.0205(6) Uani 1 1 d . . . . .
C00K C 0.4517(6) 0.6022(3) 0.21473(10) 0.0236(7) Uani 1 1 d . . . . .
H00K H 0.4849 0.6659 0.1974 0.028 Uiso 1 1 calc R . . . .
C00L C 1.0051(5) 0.0036(3) 0.34218(9) 0.0192(6) Uani 1 1 d . . . . .
C00M C 1.0046(5) -0.1275(3) 0.34003(9) 0.0198(6) Uani 1 1 d . . . . .
C00N C -0.5134(5) 0.3317(3) 0.03819(11) 0.0257(7) Uani 1 1 d . . . . .
H00C H -0.5565 0.2741 0.0592 0.031 Uiso 1 1 calc R . . . .
H00D H -0.6320 0.3413 0.0210 0.031 Uiso 1 1 calc R . . . .
C00O C 1.3809(6) 0.3232(3) 0.38335(12) 0.0271(7) Uani 1 1 d . . . . .
H00Q H 1.4396 0.2591 0.3987 0.033 Uiso 1 1 calc R . . . .
H00R H 1.4531 0.3229 0.3560 0.033 Uiso 1 1 calc R . . . .
C00P C 0.3523(6) 0.4143(3) 0.26721(10) 0.0270(7) Uani 1 1 d . . . . .
H00P H 0.3182 0.3520 0.2851 0.032 Uiso 1 1 calc R . . . .
C00Q C 1.3130(6) -0.2132(3) 0.48769(11) 0.0269(7) Uani 1 1 d . . . . .
H00S H 1.3430 -0.2908 0.4985 0.032 Uiso 1 1 calc R . . . .
H00T H 1.2801 -0.1603 0.5105 0.032 Uiso 1 1 calc R . . . .
C00R C 0.5493(6) 0.1022(3) 0.28519(10) 0.0240(7) Uani 1 1 d . . . . .
H00V H 0.5158 0.1657 0.3025 0.029 Uiso 1 1 calc R . . . .
C00S C 0.7938(6) -0.0515(3) 0.26054(10) 0.0235(7) Uani 1 1 d . . . . .
H00W H 0.9247 -0.0913 0.2612 0.028 Uiso 1 1 calc R . . . .
C00T C 0.7445(5) 0.0422(3) 0.28743(10) 0.0202(6) Uani 1 1 d . . . . .
C00U C 0.2059(6) 0.4483(3) 0.23952(10) 0.0232(7) Uani 1 1 d . . . . .
H00U H 0.0748 0.4090 0.2390 0.028 Uiso 1 1 calc R . . . .
C00V C -0.3803(6) 0.8234(3) 0.11659(11) 0.0268(7) Uani 1 1 d . . . . .
H00E H -0.4383 0.7594 0.1013 0.032 Uiso 1 1 calc R . . . .
H00G H -0.4529 0.8231 0.1439 0.032 Uiso 1 1 calc R . . . .
C00W C 1.5121(5) -0.1684(3) 0.46180(11) 0.0257(7) Uani 1 1 d . . . . .
H00X H 1.6309 -0.1595 0.4789 0.031 Uiso 1 1 calc R . . . .
H00Y H 1.5546 -0.2262 0.4409 0.031 Uiso 1 1 calc R . . . .
C00X C 0.6481(6) -0.0856(3) 0.23270(11) 0.0272(7) Uani 1 1 d . . . . .
H00Z H 0.6829 -0.1478 0.2149 0.033 Uiso 1 1 calc R . . . .
C00Y C 0.4029(6) 0.0678(3) 0.25723(11) 0.0268(7) Uani 1 1 d . . . . .
H00 H 0.2734 0.1086 0.2559 0.032 Uiso 1 1 calc R . . . .
C00Z C -0.1192(6) 0.2791(3) 0.03800(11) 0.0279(7) Uani 1 1 d . . . . .
H00H H 0.0075 0.2541 0.0209 0.034 Uiso 1 1 calc R . . . .
H00J H -0.1471 0.2206 0.0594 0.034 Uiso 1 1 calc R . . . .
C010 C 1.1236(5) 0.0801(3) 0.37019(9) 0.0192(6) Uani 1 1 d . . . . .
C011 C 1.0740(5) -0.1012(3) 0.44272(10) 0.0236(7) Uani 1 1 d . . . . .
H01Q H 1.0354 -0.0437 0.4639 0.028 Uiso 1 1 calc R . . . .
H01R H 0.9527 -0.1087 0.4261 0.028 Uiso 1 1 calc R . . . .
C012 C -0.1240(5) 0.5801(3) 0.12987(9) 0.0190(6) Uani 1 1 d . . . . .
C013 C 0.1963(7) 0.1889(3) 0.15357(12) 0.0331(8) Uani 1 1 d . . . . .
H013 H 0.3234 0.1483 0.1457 0.040 Uiso 1 1 calc R . . . .
C014 C -0.0747(5) 0.3991(3) 0.05722(11) 0.0231(7) Uani 1 1 d . . . . .
H01A H 0.0472 0.3918 0.0737 0.028 Uiso 1 1 calc R . . . .
H01B H -0.0374 0.4564 0.0358 0.028 Uiso 1 1 calc R . . . .
C015 C 0.8130(6) -0.1887(3) 0.35093(11) 0.0267(7) Uani 1 1 d . . . . .
H015 H 0.6908 -0.1474 0.3612 0.032 Uiso 1 1 calc R . . . .
C016 C 0.8034(7) -0.3118(3) 0.34650(11) 0.0326(8) Uani 1 1 d . . . . .
H016 H 0.6765 -0.3522 0.3544 0.039 Uiso 1 1 calc R . . . .
C017 C -0.3132(6) 0.2864(3) 0.01240(11) 0.0270(7) Uani 1 1 d . . . . .
H01C H -0.3426 0.2089 0.0017 0.032 Uiso 1 1 calc R . . . .
H01D H -0.2802 0.3393 -0.0105 0.032 Uiso 1 1 calc R . . . .
C018 C 0.1871(6) 0.3114(3) 0.14908(11) 0.0263(7) Uani 1 1 d . . . . .
H018 H 0.3095 0.3523 0.1387 0.032 Uiso 1 1 calc R . . . .
C019 C 0.5971(6) 0.5672(3) 0.24283(11) 0.0276(7) Uani 1 1 d . . . . .
H019 H 0.7262 0.6079 0.2442 0.033 Uiso 1 1 calc R . . . .
C01A C 1.4199(6) 0.4416(3) 0.40423(13) 0.0349(9) Uani 1 1 d . . . . .
H01S H 1.5735 0.4515 0.4067 0.042 Uiso 1 1 calc R . . . .
H01T H 1.3718 0.5057 0.3875 0.042 Uiso 1 1 calc R . . . .
C01B C 0.5491(6) 0.4723(3) 0.26851(11) 0.0287(8) Uani 1 1 d . . . . .
H01E H 0.6478 0.4474 0.2866 0.034 Uiso 1 1 calc R . . . .
C01C C 1.1184(6) -0.2204(3) 0.46225(11) 0.0271(7) Uani 1 1 d . . . . .
H01U H 0.9921 -0.2448 0.4795 0.033 Uiso 1 1 calc R . . . .
H01V H 1.1459 -0.2794 0.4411 0.033 Uiso 1 1 calc R . . . .
C01D C -0.1745(7) 0.1880(3) 0.18077(11) 0.0316(8) Uani 1 1 d . . . . .
H01F H -0.2955 0.1467 0.1915 0.038 Uiso 1 1 calc R . . . .
C01E C 0.4520(6) -0.0276(3) 0.23141(11) 0.0287(8) Uani 1 1 d . . . . .
H01W H 0.3534 -0.0523 0.2134 0.034 Uiso 1 1 calc R . . . .
C01F C 1.1748(7) -0.3119(3) 0.31920(11) 0.0310(8) Uani 1 1 d . . . . .
H01X H 1.2960 -0.3532 0.3084 0.037 Uiso 1 1 calc R . . . .
C01G C 1.0130(6) 0.3114(3) 0.42317(10) 0.0275(7) Uani 1 1 d . . . . .
H01Y H 1.0581 0.2465 0.4398 0.033 Uiso 1 1 calc R . . . .
H H 0.8593 0.3033 0.4204 0.033 Uiso 1 1 calc R . . . .
C01H C -0.0136(6) 0.8115(3) 0.07669(11) 0.0282(7) Uani 1 1 d . . . . .
H01G H 0.1402 0.8028 0.0793 0.034 Uiso 1 1 calc R . . . .
H01H H -0.0592 0.7472 0.0600 0.034 Uiso 1 1 calc R . . . .
C01I C 0.0164(7) 0.1278(3) 0.16976(12) 0.0346(9) Uani 1 1 d . . . . .
H01I H 0.0233 0.0464 0.1733 0.041 Uiso 1 1 calc R . . . .
C01J C -0.4196(7) 0.9413(3) 0.09569(13) 0.0350(9) Uani 1 1 d . . . . .
H01J H -0.5733 0.9515 0.0933 0.042 Uiso 1 1 calc R . . . .
H01K H -0.3716 1.0053 0.1123 0.042 Uiso 1 1 calc R . . . .
C01K C -0.1362(6) 0.8057(3) 0.11886(10) 0.0212(7) Uani 1 1 d . . . . .
H01L H -0.0860 0.8727 0.1344 0.025 Uiso 1 1 calc R . . . .
C01L C 1.1356(5) 0.3059(3) 0.38127(10) 0.0214(7) Uani 1 1 d . . . . .
H01Z H 1.0850 0.3730 0.3657 0.026 Uiso 1 1 calc R . . . .
C01M C -0.2999(8) 0.9475(3) 0.05345(13) 0.0388(10) Uani 1 1 d . . . . .
H01M H -0.3248 1.0240 0.0413 0.047 Uiso 1 1 calc R . . . .
H01N H -0.3550 0.8873 0.0361 0.047 Uiso 1 1 calc R . . . .
C01N C 1.0559(7) 0.4286(3) 0.44395(12) 0.0365(9) Uani 1 1 d . . . . .
H01 H 0.9828 0.4291 0.4712 0.044 Uiso 1 1 calc R . . . .
HA H 0.9979 0.4930 0.4286 0.044 Uiso 1 1 calc R . . . .
C01O C 1.2988(8) 0.4475(3) 0.44665(13) 0.0397(10) Uani 1 1 d . . . . .
H0AA H 1.3225 0.5239 0.4588 0.048 Uiso 1 1 calc R . . . .
HB H 1.3544 0.3872 0.4640 0.048 Uiso 1 1 calc R . . . .
C01P C -0.0564(8) 0.9289(3) 0.05614(12) 0.0362(9) Uani 1 1 d . . . . .
H01O H 0.0169 0.9299 0.0289 0.043 Uiso 1 1 calc R . . . .
H01P H 0.0008 0.9928 0.0716 0.043 Uiso 1 1 calc R . . . .
C01Q C 0.9839(7) -0.3724(3) 0.33026(12) 0.0337(9) Uani 1 1 d . . . . .
H1AA H 0.9778 -0.4538 0.3267 0.040 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O001 C00E 1.218(4) . ?
O002 C00A 1.216(4) . ?
N003 C00E 1.382(4) . ?
N003 C012 1.419(4) . ?
N003 C01K 1.473(4) . ?
N004 C00A 1.378(4) . ?
N004 C010 1.414(4) . ?
N004 C01L 1.484(4) . ?
N005 C00D 1.464(4) . ?
N005 C010 1.273(4) . ?
N006 C00F 1.468(4) . ?
N006 C012 1.273(4) . ?
C007 H00A 0.9700 . ?
C007 H00B 0.9700 . ?
C007 C00F 1.529(4) . ?
C007 C00N 1.538(4) . ?
C008 C00A 1.507(4) . ?
C008 C00L 1.351(4) . ?
C008 C00T 1.479(4) . ?
C009 H00L 0.9700 . ?
C009 H00M 0.9700 . ?
C009 C00D 1.536(4) . ?
C009 C00W 1.527(4) . ?
C00B C00G 1.481(4) . ?
C00B C00I 1.402(5) . ?
C00B C018 1.392(5) . ?
C00C C00E 1.504(4) . ?
C00C C00G 1.353(4) . ?
C00C C00J 1.476(4) . ?
C00D H00N 0.9800 . ?
C00D C011 1.528(5) . ?
C00F H00F 0.9800 . ?
C00F C014 1.526(5) . ?
C00G C012 1.499(4) . ?
C00H H00O 0.9300 . ?
C00H C00M 1.391(5) . ?
C00H C01F 1.394(5) . ?
C00I H00I 0.9300 . ?
C00I C01D 1.396(5) . ?
C00J C00K 1.403(5) . ?
C00J C00U 1.398(4) . ?
C00K H00K 0.9300 . ?
C00K C019 1.400(5) . ?
C00L C00M 1.486(4) . ?
C00L C010 1.502(4) . ?
C00M C015 1.398(5) . ?
C00N H00C 0.9700 . ?
C00N H00D 0.9700 . ?
C00N C017 1.533(5) . ?
C00O H00Q 0.9700 . ?
C00O H00R 0.9700 . ?
C00O C01A 1.536(5) . ?
C00O C01L 1.542(5) . ?
C00P H00P 0.9300 . ?
C00P C00U 1.391(5) . ?
C00P C01B 1.392(5) . ?
C00Q H00S 0.9700 . ?
C00Q H00T 0.9700 . ?
C00Q C00W 1.529(5) . ?
C00Q C01C 1.527(5) . ?
C00R H00V 0.9300 . ?
C00R C00T 1.394(5) . ?
C00R C00Y 1.401(5) . ?
C00S H00W 0.9300 . ?
C00S C00T 1.399(4) . ?
C00S C00X 1.395(5) . ?
C00U H00U 0.9300 . ?
C00V H00E 0.9700 . ?
C00V H00G 0.9700 . ?
C00V C01J 1.528(5) . ?
C00V C01K 1.535(5) . ?
C00W H00X 0.9700 . ?
C00W H00Y 0.9700 . ?
C00X H00Z 0.9300 . ?
C00X C01E 1.385(5) . ?
C00Y H00 0.9300 . ?
C00Y C01E 1.392(5) . ?
C00Z H00H 0.9700 . ?
C00Z H00J 0.9700 . ?
C00Z C014 1.534(4) . ?
C00Z C017 1.527(5) . ?
C011 H01Q 0.9700 . ?
C011 H01R 0.9700 . ?
C011 C01C 1.527(4) . ?
C013 H013 0.9300 . ?
C013 C018 1.396(5) . ?
C013 C01I 1.383(6) . ?
C014 H01A 0.9700 . ?
C014 H01B 0.9700 . ?
C015 H015 0.9300 . ?
C015 C016 1.403(5) . ?
C016 H016 0.9300 . ?
C016 C01Q 1.382(6) . ?
C017 H01C 0.9700 . ?
C017 H01D 0.9700 . ?
C018 H018 0.9300 . ?
C019 H019 0.9300 . ?
C019 C01B 1.383(5) . ?
C01A H01S 0.9700 . ?
C01A H01T 0.9700 . ?
C01A C01O 1.530(6) . ?
C01B H01E 0.9300 . ?
C01C H01U 0.9700 . ?
C01C H01V 0.9700 . ?
C01D H01F 0.9300 . ?
C01D C01I 1.387(6) . ?
C01E H01W 0.9300 . ?
C01F H01X 0.9300 . ?
C01F C01Q 1.392(6) . ?
C01G H01Y 0.9700 . ?
C01G H 0.9700 . ?
C01G C01L 1.519(5) . ?
C01G C01N 1.528(5) . ?
C01H H01G 0.9700 . ?
C01H H01H 0.9700 . ?
C01H C01K 1.527(5) . ?
C01H C01P 1.522(5) . ?
C01I H01I 0.9300 . ?
C01J H01J 0.9700 . ?
C01J H01K 0.9700 . ?
C01J C01M 1.521(6) . ?
C01K H01L 0.9800 . ?
C01L H01Z 0.9800 . ?
C01M H01M 0.9700 . ?
C01M H01N 0.9700 . ?
C01M C01P 1.535(6) . ?
C01N H01 0.9700 . ?
C01N HA 0.9700 . ?
C01N C01O 1.532(6) . ?
C01O H0AA 0.9700 . ?
C01O HB 0.9700 . ?
C01P H01O 0.9700 . ?
C01P H01P 0.9700 . ?
C01Q H1AA 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
C00E N003 C012 110.9(2) . . ?
C00E N003 C01K 121.1(2) . . ?
C012 N003 C01K 126.3(3) . . ?
C00A N004 C010 110.9(2) . . ?
C00A N004 C01L 121.2(2) . . ?
C010 N004 C01L 126.2(3) . . ?
C010 N005 C00D 123.1(3) . . ?
C012 N006 C00F 123.4(3) . . ?
H00A C007 H00B 108.0 . . ?
C00F C007 H00A 109.3 . . ?
C00F C007 H00B 109.3 . . ?
C00F C007 C00N 111.6(3) . . ?
C00N C007 H00A 109.3 . . ?
C00N C007 H00B 109.3 . . ?
C00L C008 C00A 108.6(3) . . ?
C00L C008 C00T 128.9(3) . . ?
C00T C008 C00A 122.5(3) . . ?
H00L C009 H00M 108.0 . . ?
C00D C009 H00L 109.4 . . ?
C00D C009 H00M 109.4 . . ?
C00W C009 H00L 109.4 . . ?
C00W C009 H00M 109.4 . . ?
C00W C009 C00D 111.0(3) . . ?
O002 C00A N004 126.0(3) . . ?
O002 C00A C008 127.6(3) . . ?
N004 C00A C008 106.4(2) . . ?
C00I C00B C00G 121.3(3) . . ?
C018 C00B C00G 119.6(3) . . ?
C018 C00B C00I 118.9(3) . . ?
C00G C00C C00E 108.7(3) . . ?
C00G C00C C00J 128.9(3) . . ?
C00J C00C C00E 122.5(3) . . ?
N005 C00D C009 107.1(2) . . ?
N005 C00D H00N 109.6 . . ?
N005 C00D C011 110.5(2) . . ?
C009 C00D H00N 109.6 . . ?
C011 C00D C009 110.4(3) . . ?
C011 C00D H00N 109.6 . . ?
O001 C00E N003 125.8(3) . . ?
O001 C00E C00C 127.9(3) . . ?
N003 C00E C00C 106.3(2) . . ?
N006 C00F C007 107.5(2) . . ?
N006 C00F H00F 109.7 . . ?
N006 C00F C014 110.3(3) . . ?
C007 C00F H00F 109.7 . . ?
C014 C00F C007 110.0(3) . . ?
C014 C00F H00F 109.7 . . ?
C00B C00G C012 127.3(3) . . ?
C00C C00G C00B 124.3(3) . . ?
C00C C00G C012 108.4(3) . . ?
C00M C00H H00O 120.0 . . ?
C00M C00H C01F 120.0(3) . . ?
C01F C00H H00O 120.0 . . ?
C00B C00I H00I 120.0 . . ?
C01D C00I C00B 120.1(3) . . ?
C01D C00I H00I 120.0 . . ?
C00K C00J C00C 120.0(3) . . ?
C00U C00J C00C 120.9(3) . . ?
C00U C00J C00K 119.0(3) . . ?
C00J C00K H00K 119.8 . . ?
C019 C00K C00J 120.3(3) . . ?
C019 C00K H00K 119.8 . . ?
C008 C00L C00M 124.2(3) . . ?
C008 C00L C010 108.1(3) . . ?
C00M C00L C010 127.6(3) . . ?
C00H C00M C00L 121.2(3) . . ?
C00H C00M C015 119.2(3) . . ?
C015 C00M C00L 119.3(3) . . ?
C007 C00N H00C 109.4 . . ?
C007 C00N H00D 109.4 . . ?
H00C C00N H00D 108.0 . . ?
C017 C00N C007 111.1(3) . . ?
C017 C00N H00C 109.4 . . ?
C017 C00N H00D 109.4 . . ?
H00Q C00O H00R 108.3 . . ?
C01A C00O H00Q 109.9 . . ?
C01A C00O H00R 109.9 . . ?
C01A C00O C01L 109.0(3) . . ?
C01L C00O H00Q 109.9 . . ?
C01L C00O H00R 109.9 . . ?
C00U C00P H00P 119.6 . . ?
C00U C00P C01B 120.8(3) . . ?
C01B C00P H00P 119.6 . . ?
H00S C00Q H00T 108.1 . . ?
C00W C00Q H00S 109.5 . . ?
C00W C00Q H00T 109.5 . . ?
C01C C00Q H00S 109.5 . . ?
C01C C00Q H00T 109.5 . . ?
C01C C00Q C00W 110.7(3) . . ?
C00T C00R H00V 119.6 . . ?
C00T C00R C00Y 120.8(3) . . ?
C00Y C00R H00V 119.6 . . ?
C00T C00S H00W 119.7 . . ?
C00X C00S H00W 119.7 . . ?
C00X C00S C00T 120.5(3) . . ?
C00R C00T C008 120.3(3) . . ?
C00R C00T C00S 118.7(3) . . ?
C00S C00T C008 121.0(3) . . ?
C00J C00U H00U 120.0 . . ?
C00P C00U C00J 120.0(3) . . ?
C00P C00U H00U 120.0 . . ?
H00E C00V H00G 108.3 . . ?
C01J C00V H00E 109.9 . . ?
C01J C00V H00G 109.9 . . ?
C01J C00V C01K 109.1(3) . . ?
C01K C00V H00E 109.9 . . ?
C01K C00V H00G 109.9 . . ?
C009 C00W C00Q 111.7(3) . . ?
C009 C00W H00X 109.3 . . ?
C009 C00W H00Y 109.3 . . ?
C00Q C00W H00X 109.3 . . ?
C00Q C00W H00Y 109.3 . . ?
H00X C00W H00Y 107.9 . . ?
C00S C00X H00Z 119.8 . . ?
C01E C00X C00S 120.4(3) . . ?
C01E C00X H00Z 119.8 . . ?
C00R C00Y H00 120.1 . . ?
C01E C00Y C00R 119.8(3) . . ?
C01E C00Y H00 120.1 . . ?
H00H C00Z H00J 108.0 . . ?
C014 C00Z H00H 109.4 . . ?
C014 C00Z H00J 109.4 . . ?
C017 C00Z H00H 109.4 . . ?
C017 C00Z H00J 109.4 . . ?
C017 C00Z C014 111.0(3) . . ?
N004 C010 C00L 105.8(2) . . ?
N005 C010 N004 119.4(3) . . ?
N005 C010 C00L 134.7(3) . . ?
C00D C011 H01Q 109.4 . . ?
C00D C011 H01R 109.4 . . ?
H01Q C011 H01R 108.0 . . ?
C01C C011 C00D 111.0(3) . . ?
C01C C011 H01Q 109.4 . . ?
C01C C011 H01R 109.4 . . ?
N003 C012 C00G 105.6(2) . . ?
N006 C012 N003 119.4(3) . . ?
N006 C012 C00G 134.8(3) . . ?
C018 C013 H013 120.0 . . ?
C01I C013 H013 120.0 . . ?
C01I C013 C018 120.0(3) . . ?
C00F C014 C00Z 110.8(3) . . ?
C00F C014 H01A 109.5 . . ?
C00F C014 H01B 109.5 . . ?
C00Z C014 H01A 109.5 . . ?
C00Z C014 H01B 109.5 . . ?
H01A C014 H01B 108.1 . . ?
C00M C015 H015 119.7 . . ?
C00M C015 C016 120.7(3) . . ?
C016 C015 H015 119.7 . . ?
C015 C016 H016 120.3 . . ?
C01Q C016 C015 119.5(3) . . ?
C01Q C016 H016 120.3 . . ?
C00N C017 H01C 109.5 . . ?
C00N C017 H01D 109.5 . . ?
C00Z C017 C00N 110.6(3) . . ?
C00Z C017 H01C 109.5 . . ?
C00Z C017 H01D 109.5 . . ?
H01C C017 H01D 108.1 . . ?
C00B C018 C013 120.7(3) . . ?
C00B C018 H018 119.6 . . ?
C013 C018 H018 119.6 . . ?
C00K C019 H019 119.9 . . ?
C01B C019 C00K 120.2(3) . . ?
C01B C019 H019 119.9 . . ?
C00O C01A H01S 109.4 . . ?
C00O C01A H01T 109.4 . . ?
H01S C01A H01T 108.0 . . ?
C01O C01A C00O 111.2(3) . . ?
C01O C01A H01S 109.4 . . ?
C01O C01A H01T 109.4 . . ?
C00P C01B H01E 120.2 . . ?
C019 C01B C00P 119.6(3) . . ?
C019 C01B H01E 120.2 . . ?
C00Q C01C C011 111.0(3) . . ?
C00Q C01C H01U 109.4 . . ?
C00Q C01C H01V 109.4 . . ?
C011 C01C H01U 109.4 . . ?
C011 C01C H01V 109.4 . . ?
H01U C01C H01V 108.0 . . ?
C00I C01D H01F 119.9 . . ?
C01I C01D C00I 120.3(3) . . ?
C01I C01D H01F 119.9 . . ?
C00X C01E C00Y 119.7(3) . . ?
C00X C01E H01W 120.1 . . ?
C00Y C01E H01W 120.1 . . ?
C00H C01F H01X 119.7 . . ?
C01Q C01F C00H 120.5(3) . . ?
C01Q C01F H01X 119.7 . . ?
H01Y C01G H 108.1 . . ?
C01L C01G H01Y 109.6 . . ?
C01L C01G H 109.6 . . ?
C01L C01G C01N 110.4(3) . . ?
C01N C01G H01Y 109.6 . . ?
C01N C01G H 109.6 . . ?
H01G C01H H01H 108.1 . . ?
C01K C01H H01G 109.6 . . ?
C01K C01H H01H 109.6 . . ?
C01P C01H H01G 109.6 . . ?
C01P C01H H01H 109.6 . . ?
C01P C01H C01K 110.4(3) . . ?
C013 C01I C01D 120.0(3) . . ?
C013 C01I H01I 120.0 . . ?
C01D C01I H01I 120.0 . . ?
C00V C01J H01J 109.3 . . ?
C00V C01J H01K 109.3 . . ?
H01J C01J H01K 108.0 . . ?
C01M C01J C00V 111.5(3) . . ?
C01M C01J H01J 109.3 . . ?
C01M C01J H01K 109.3 . . ?
N003 C01K C00V 113.3(3) . . ?
N003 C01K C01H 111.8(3) . . ?
N003 C01K H01L 106.5 . . ?
C00V C01K H01L 106.5 . . ?
C01H C01K C00V 111.7(3) . . ?
C01H C01K H01L 106.5 . . ?
N004 C01L C00O 113.1(3) . . ?
N004 C01L C01G 111.8(3) . . ?
N004 C01L H01Z 106.4 . . ?
C00O C01L H01Z 106.4 . . ?
C01G C01L C00O 112.1(3) . . ?
C01G C01L H01Z 106.4 . . ?
C01J C01M H01M 109.6 . . ?
C01J C01M H01N 109.6 . . ?
C01J C01M C01P 110.5(3) . . ?
H01M C01M H01N 108.1 . . ?
C01P C01M H01M 109.6 . . ?
C01P C01M H01N 109.6 . . ?
C01G C01N H01 109.4 . . ?
C01G C01N HA 109.4 . . ?
C01G C01N C01O 111.0(3) . . ?
H01 C01N HA 108.0 . . ?
C01O C01N H01 109.4 . . ?
C01O C01N HA 109.4 . . ?
C01A C01O C01N 110.6(3) . . ?
C01A C01O H0AA 109.5 . . ?
C01A C01O HB 109.5 . . ?
C01N C01O H0AA 109.5 . . ?
C01N C01O HB 109.5 . . ?
H0AA C01O HB 108.1 . . ?
C01H C01P C01M 110.6(3) . . ?
C01H C01P H01O 109.5 . . ?
C01H C01P H01P 109.5 . . ?
C01M C01P H01O 109.5 . . ?
C01M C01P H01P 109.5 . . ?
H01O C01P H01P 108.1 . . ?
C016 C01Q C01F 120.1(3) . . ?
C016 C01Q H1AA 120.0 . . ?
C01F C01Q H1AA 120.0 . . ?

_olex2_submission_original_sample_id hx-5181
_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_mo_hx_91_20211009_0m
_database_code_depnum_ccdc_archive 'CCDC 2118493'
loop_
_audit_author_name
_audit_author_address
'Xin He'
;Xiaan Jiaotong University
China
;
_audit_update_record             
;
2021-10-29 deposited with the CCDC.	2022-10-14 downloaded from the CCDC.
;
_audit_creation_date             2021-10-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        HX-91
_chemical_formula_moiety         '18(C25 H19 N O2)'
_chemical_formula_sum            'C450 H342 N18 O36'
_chemical_formula_weight         6577.40
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   32.848(15)
_cell_length_b                   32.848(15)
_cell_length_c                   10.842(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     10130(19)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    6316
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      25.339
_cell_measurement_theta_min      2.362
_shelx_estimated_absorpt_T_max   0.986
_shelx_estimated_absorpt_T_min   0.984
_exptl_absorpt_coefficient_mu    0.068
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.4084
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0940 before and 0.0520 after correction.
The Ratio of minimum to maximum transmission is 0.5480.
The λ/2 correction factor is 0.0015.
;
_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    1.078
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3456
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0948
_diffrn_reflns_av_unetI/netI     0.0548
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            22203
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.435
_diffrn_reflns_theta_min         2.010
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2828
_reflns_number_total             4144
_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 V8.18C (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.18C (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.142
_refine_diff_density_min         -0.217
_refine_diff_density_rms         0.040
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         4144
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0767
_refine_ls_R_factor_gt           0.0504
_refine_ls_restrained_S_all      1.014
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0579P)²+5.4510P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1233
_refine_ls_wR_factor_ref         0.1450
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C00B(H00B)
2.b Aromatic/amide H refined with riding coordinates:
 C00A(H00A), C00C(H00C), C00E(H00E), C00G(H00G), C00H(H00H), C00I(H00I),
 C00J(H00J), C00K(H00K), C00L(H00L), C00M(H00M), C00N(H00N), C00O(H00O),
 C00Q(H00Q), C00R(H00R), C00S(H00S)
2.c Idealised Me refined as rotating group:
 C00P(H00D,H00F,H00P)
;
_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
O001 O 0.30340(4) 0.49801(5) 0.63628(13) 0.0539(4) Uani 1 1 d . . . . .
O002 O 0.36004(5) 0.52700(6) 0.49302(16) 0.0757(5) Uani 1 1 d . . . . .
N003 N 0.21737(6) 0.37997(6) 0.89019(16) 0.0518(4) Uani 1 1 d . . . . .
C004 C 0.23867(6) 0.45689(6) 0.50460(17) 0.0388(4) Uani 1 1 d . . . . .
C005 C 0.18900(6) 0.42631(6) 0.46722(17) 0.0389(4) Uani 1 1 d . . . . .
C006 C 0.24021(6) 0.42624(6) 0.72082(17) 0.0420(4) Uani 1 1 d . . . . .
C007 C 0.25206(6) 0.38981(6) 0.70255(18) 0.0431(4) Uani 1 1 d . . . . .
C008 C 0.27795(6) 0.47849(6) 0.43444(18) 0.0432(4) Uani 1 1 d . . . . .
C009 C 0.28452(6) 0.48117(7) 0.29871(18) 0.0462(5) Uani 1 1 d . . . . .
C00A C 0.21950(7) 0.41859(7) 0.83451(18) 0.0475(5) Uani 1 1 d . . . . .
H00A H 0.2084 0.4370 0.8694 0.057 Uiso 1 1 calc R . . . .
C00B C 0.25211(6) 0.46755(6) 0.63988(18) 0.0437(4) Uani 1 1 d . . . . .
H00B H 0.2379 0.4852 0.6739 0.052 Uiso 1 1 calc R . . . .
C00C C 0.15273(6) 0.42755(7) 0.53213(19) 0.0479(5) Uani 1 1 d . . . . .
H00C H 0.1598 0.4478 0.5990 0.058 Uiso 1 1 calc R . . . .
C00D C 0.23758(6) 0.36179(7) 0.81187(19) 0.0477(5) Uani 1 1 d . . . . .
C00E C 0.17708(7) 0.39537(6) 0.36798(19) 0.0481(5) Uani 1 1 d . . . . .
H00E H 0.2007 0.3942 0.3237 0.058 Uiso 1 1 calc R . . . .
C00F C 0.31863(7) 0.50379(7) 0.5178(2) 0.0524(5) Uani 1 1 d . . . . .
C00G C 0.27306(7) 0.37765(7) 0.6075(2) 0.0519(5) Uani 1 1 d . . . . .
H00G H 0.2830 0.3954 0.5355 0.062 Uiso 1 1 calc R . . . .
C00H C 0.10611(7) 0.39867(8) 0.4970(2) 0.0581(6) Uani 1 1 d . . . . .
H00H H 0.0823 0.4000 0.5398 0.070 Uiso 1 1 calc R . . . .
C00I C 0.27878(8) 0.33896(8) 0.6223(2) 0.0614(6) Uani 1 1 d . . . . .
H00I H 0.2925 0.3307 0.5595 0.074 Uiso 1 1 calc R . . . .
C00J C 0.13062(7) 0.36647(7) 0.3345(2) 0.0580(6) Uani 1 1 d . . . . .
H00J H 0.1232 0.3459 0.2684 0.070 Uiso 1 1 calc R . . . .
C00K C 0.24349(8) 0.32287(7) 0.8266(2) 0.0602(6) Uani 1 1 d . . . . .
H00K H 0.2339 0.3049 0.8982 0.072 Uiso 1 1 calc R . . . .
C00L C 0.09507(7) 0.36815(8) 0.3991(2) 0.0611(6) Uani 1 1 d . . . . .
H00L H 0.0638 0.3487 0.3765 0.073 Uiso 1 1 calc R . . . .
C00M C 0.25967(8) 0.49500(8) 0.2226(2) 0.0630(6) Uani 1 1 d . . . . .
H00M H 0.2379 0.5021 0.2565 0.076 Uiso 1 1 calc R . . . .
C00N C 0.26424(8) 0.31214(8) 0.7304(2) 0.0654(6) Uani 1 1 d . . . . .
H00N H 0.2686 0.2864 0.7379 0.079 Uiso 1 1 calc R . . . .
C00O C 0.31687(8) 0.47105(8) 0.2441(2) 0.0670(6) Uani 1 1 d . . . . .
H00O H 0.3341 0.4619 0.2933 0.080 Uiso 1 1 calc R . . . .
C00P C 0.20115(8) 0.36403(8) 1.0158(2) 0.0673(6) Uani 1 1 d . . . . .
H00D H 0.2278 0.3729 1.0686 0.101 Uiso 1 1 calc GR . . . .
H00F H 0.1814 0.3305 1.0164 0.101 Uiso 1 1 calc GR . . . .
H00P H 0.1836 0.3783 1.0451 0.101 Uiso 1 1 calc GR . . . .
C00Q C 0.32364(9) 0.47441(10) 0.1180(3) 0.0847(8) Uani 1 1 d . . . . .
H00Q H 0.3452 0.4672 0.0831 0.102 Uiso 1 1 calc R . . . .
C00R C 0.26717(9) 0.49835(10) 0.0954(2) 0.0829(8) Uani 1 1 d . . . . .
H00R H 0.2503 0.5076 0.0449 0.100 Uiso 1 1 calc R . . . .
C00S C 0.29922(9) 0.48806(10) 0.0444(3) 0.0891(9) Uani 1 1 d . . . . .
H00S H 0.3042 0.4904 -0.0404 0.107 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O001 C00B 1.468(2) . ?
O001 C00F 1.357(3) . ?
O002 C00F 1.211(2) . ?
N003 C00A 1.375(2) . ?
N003 C00D 1.384(3) . ?
N003 C00P 1.461(3) . ?
C004 C005 1.482(3) . ?
C004 C008 1.353(3) . ?
C004 C00B 1.521(3) . ?
C005 C00C 1.402(3) . ?
C005 C00E 1.395(3) . ?
C006 C007 1.445(3) . ?
C006 C00A 1.369(3) . ?
C006 C00B 1.494(3) . ?
C007 C00D 1.428(3) . ?
C007 C00G 1.404(3) . ?
C008 C009 1.484(3) . ?
C008 C00F 1.477(3) . ?
C009 C00M 1.387(3) . ?
C009 C00O 1.394(3) . ?
C00A H00A 0.9300 . ?
C00B H00B 0.9800 . ?
C00C H00C 0.9300 . ?
C00C C00H 1.392(3) . ?
C00D C00K 1.395(3) . ?
C00E H00E 0.9300 . ?
C00E C00J 1.383(3) . ?
C00G H00G 0.9300 . ?
C00G C00I 1.384(3) . ?
C00H H00H 0.9300 . ?
C00H C00L 1.378(3) . ?
C00I H00I 0.9300 . ?
C00I C00N 1.399(3) . ?
C00J H00J 0.9300 . ?
C00J C00L 1.387(3) . ?
C00K H00K 0.9300 . ?
C00K C00N 1.385(3) . ?
C00L H00L 0.9300 . ?
C00M H00M 0.9300 . ?
C00M C00R 1.396(3) . ?
C00N H00N 0.9300 . ?
C00O H00O 0.9300 . ?
C00O C00Q 1.381(4) . ?
C00P H00D 0.9600 . ?
C00P H00F 0.9600 . ?
C00P H00P 0.9600 . ?
C00Q H00Q 0.9300 . ?
C00Q C00S 1.357(4) . ?
C00R H00R 0.9300 . ?
C00R C00S 1.373(4) . ?
C00S H00S 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
C00F O001 C00B 109.74(14) . . ?
C00A N003 C00D 108.34(17) . . ?
C00A N003 C00P 125.54(19) . . ?
C00D N003 C00P 125.82(17) . . ?
C005 C004 C00B 120.95(16) . . ?
C008 C004 C005 129.76(18) . . ?
C008 C004 C00B 109.29(16) . . ?
C00C C005 C004 120.43(17) . . ?
C00E C005 C004 121.17(16) . . ?
C00E C005 C00C 118.40(17) . . ?
C007 C006 C00B 127.93(17) . . ?
C00A C006 C007 106.64(17) . . ?
C00A C006 C00B 125.15(17) . . ?
C00D C007 C006 106.20(17) . . ?
C00G C007 C006 135.23(18) . . ?
C00G C007 C00D 118.57(18) . . ?
C004 C008 C009 131.37(17) . . ?
C004 C008 C00F 107.95(18) . . ?
C00F C008 C009 120.64(17) . . ?
C00M C009 C008 121.16(18) . . ?
C00M C009 C00O 118.0(2) . . ?
C00O C009 C008 120.83(19) . . ?
N003 C00A H00A 124.6 . . ?
C006 C00A N003 110.85(18) . . ?
C006 C00A H00A 124.6 . . ?
O001 C00B C004 103.50(15) . . ?
O001 C00B C006 108.94(14) . . ?
O001 C00B H00B 109.3 . . ?
C004 C00B H00B 109.3 . . ?
C006 C00B C004 116.30(15) . . ?
C006 C00B H00B 109.3 . . ?
C005 C00C H00C 119.9 . . ?
C00H C00C C005 120.3(2) . . ?
C00H C00C H00C 119.9 . . ?
N003 C00D C007 107.95(17) . . ?
N003 C00D C00K 129.93(19) . . ?
C00K C00D C007 122.10(19) . . ?
C005 C00E H00E 119.5 . . ?
C00J C00E C005 120.93(19) . . ?
C00J C00E H00E 119.5 . . ?
O001 C00F C008 109.50(17) . . ?
O002 C00F O001 121.16(18) . . ?
O002 C00F C008 129.3(2) . . ?
C007 C00G H00G 120.4 . . ?
C00I C00G C007 119.2(2) . . ?
C00I C00G H00G 120.4 . . ?
C00C C00H H00H 119.8 . . ?
C00L C00H C00C 120.4(2) . . ?
C00L C00H H00H 119.8 . . ?
C00G C00I H00I 119.5 . . ?
C00G C00I C00N 121.0(2) . . ?
C00N C00I H00I 119.5 . . ?
C00E C00J H00J 119.9 . . ?
C00E C00J C00L 120.1(2) . . ?
C00L C00J H00J 119.9 . . ?
C00D C00K H00K 121.3 . . ?
C00N C00K C00D 117.3(2) . . ?
C00N C00K H00K 121.3 . . ?
C00H C00L C00J 119.9(2) . . ?
C00H C00L H00L 120.1 . . ?
C00J C00L H00L 120.1 . . ?
C009 C00M H00M 119.9 . . ?
C009 C00M C00R 120.3(2) . . ?
C00R C00M H00M 119.9 . . ?
C00I C00N H00N 119.1 . . ?
C00K C00N C00I 121.8(2) . . ?
C00K C00N H00N 119.1 . . ?
C009 C00O H00O 119.6 . . ?
C00Q C00O C009 120.8(2) . . ?
C00Q C00O H00O 119.6 . . ?
N003 C00P H00D 109.5 . . ?
N003 C00P H00F 109.5 . . ?
N003 C00P H00P 109.5 . . ?
H00D C00P H00F 109.5 . . ?
H00D C00P H00P 109.5 . . ?
H00F C00P H00P 109.5 . . ?
C00O C00Q H00Q 119.6 . . ?
C00S C00Q C00O 120.7(3) . . ?
C00S C00Q H00Q 119.6 . . ?
C00M C00R H00R 119.8 . . ?
C00S C00R C00M 120.4(3) . . ?
C00S C00R H00R 119.8 . . ?
C00Q C00S C00R 119.8(3) . . ?
C00Q C00S H00S 120.1 . . ?
C00R C00S H00S 120.1 . . ?

_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 -0.047 527.9 131.7 ?
2 0.028 0.302 0.590 15.8 0.0 ?
3 -0.059 0.305 0.923 15.8 0.0 ?
4 0.032 0.393 0.257 15.8 0.0 ?
5 -0.032 0.607 0.743 15.8 0.0 ?
6 0.059 0.695 0.077 15.8 0.0 ?
7 -0.028 0.698 0.410 15.8 0.0 ?
8 0.333 0.667 -0.388 527.9 131.7 ?
9 0.274 0.972 0.590 15.8 0.0 ?
10 0.302 0.274 0.410 15.8 0.0 ?
11 0.305 0.365 0.077 15.8 0.0 ?
12 0.365 0.059 0.923 15.8 0.0 ?
13 0.361 0.968 0.257 15.8 0.0 ?
14 0.393 0.361 0.743 15.8 0.0 ?
15 0.667 0.333 -0.721 527.9 131.7 ?
16 0.607 0.639 0.257 15.8 0.0 ?
17 0.635 0.941 0.077 15.8 0.0 ?
18 0.639 0.032 0.743 15.8 0.0 ?
19 0.695 0.635 0.923 15.8 0.0 ?
20 0.698 0.726 0.590 15.8 0.0 ?
21 0.726 0.028 0.410 15.8 0.0 ?

_olex2_submission_original_sample_id HX-91
_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_mo_hexin_20200604_523_0m
_database_code_depnum_ccdc_archive 'CCDC 2118492'
loop_
_audit_author_name
_audit_author_address
'Xin He'
;Xiaan Jiaotong University
China
;
_audit_update_record             
;
2021-10-29 deposited with the CCDC.	2022-10-14 downloaded from the CCDC.
;
_audit_creation_date             2021-10-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        hx-523
_chemical_formula_moiety         '4(C24 H19 N O2)'
_chemical_formula_sum            'C96 H76 N4 O8'
_chemical_formula_weight         1413.60
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.4143(14)
_cell_length_b                   14.690(2)
_cell_length_c                   13.927(2)
_cell_angle_alpha                90
_cell_angle_beta                 106.730(2)
_cell_angle_gamma                90
_cell_volume                     1844.6(5)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    5127
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      26.495
_cell_measurement_theta_min      2.259
_shelx_estimated_absorpt_T_max   0.984
_shelx_estimated_absorpt_T_min   0.979
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6679
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0553 before and 0.0470 after correction.
The Ratio of minimum to maximum transmission is 0.8960.
The λ/2 correction factor is 0.0015.
;
_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    1.273
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0359
_diffrn_reflns_av_unetI/netI     0.0281
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18618
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.537
_diffrn_reflns_theta_min         2.062
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2909
_reflns_number_total             3822
_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 v8.27A (Bruker, 2012)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.27A (Bruker, 2012)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.224
_refine_diff_density_min         -0.214
_refine_diff_density_rms         0.039
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     246
_refine_ls_number_reflns         3822
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0568
_refine_ls_R_factor_gt           0.0385
_refine_ls_restrained_S_all      1.021
_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)+(0.0405P)²+0.6836P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0906
_refine_ls_wR_factor_ref         0.1002
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C008(H008), C00C(H00C), C00D(H00D), C00E(H00E), C00F(H00F), C00G(H00G),
 C00H(H00H), C00I(H00I), C00K(H00K), C00L(H00L), C00N(H00N), C00O(H00O),
 C00P(H00P)
2.b Idealised Me refined as rotating group:
 C00Q(H00A,H00B,H00J), C00R(H00M,H00Q,H00R)
;
_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
O001 O 0.95852(11) 0.57154(7) 0.66468(8) 0.0337(3) Uani 1 1 d . . . . .
O002 O 0.56803(12) 0.64516(7) 0.39583(8) 0.0327(3) Uani 1 1 d . . . . .
N003 N 0.76726(13) 0.63370(8) 0.53838(9) 0.0253(3) Uani 1 1 d . . . . .
C004 C 0.68820(15) 0.49908(9) 0.45036(11) 0.0229(3) Uani 1 1 d . . . . .
C005 C 0.86433(16) 0.38734(9) 0.56946(10) 0.0244(3) Uani 1 1 d . . . . .
C006 C 0.66166(15) 0.59997(9) 0.45420(11) 0.0245(3) Uani 1 1 d . . . . .
C007 C 0.80238(15) 0.47686(9) 0.53095(10) 0.0237(3) Uani 1 1 d . . . . .
C008 C 0.44826(15) 0.46194(9) 0.32318(11) 0.0254(3) Uani 1 1 d . . . . .
H008 H 0.4031 0.5083 0.3492 0.030 Uiso 1 1 calc R . . . .
C009 C 0.59930(15) 0.44416(9) 0.36547(10) 0.0237(3) Uani 1 1 d . . . . .
C00A C 0.78031(16) 0.72805(9) 0.56713(10) 0.0255(3) Uani 1 1 d . . . . .
C00B C 0.85754(15) 0.56312(10) 0.58867(11) 0.0252(3) Uani 1 1 d . . . . .
C00C C 0.36540(16) 0.41100(10) 0.24267(11) 0.0294(3) Uani 1 1 d . . . . .
H00C H 0.2648 0.4230 0.2155 0.035 Uiso 1 1 calc R . . . .
C00D C 0.66521(16) 0.37501(10) 0.32373(11) 0.0285(3) Uani 1 1 d . . . . .
H00D H 0.7660 0.3631 0.3500 0.034 Uiso 1 1 calc R . . . .
C00E C 0.65785(17) 0.77268(10) 0.58092(11) 0.0294(3) Uani 1 1 d . . . . .
H00E H 0.5701 0.7410 0.5744 0.035 Uiso 1 1 calc R . . . .
C00F C 0.43157(18) 0.34236(10) 0.20252(12) 0.0320(4) Uani 1 1 d . . . . .
H00F H 0.3758 0.3086 0.1483 0.038 Uiso 1 1 calc R . . . .
C00G C 0.91365(17) 0.77301(10) 0.57875(11) 0.0298(3) Uani 1 1 d . . . . .
H00G H 0.9946 0.7421 0.5691 0.036 Uiso 1 1 calc R . . . .
C00H C 1.01396(16) 0.37720(10) 0.62229(11) 0.0288(3) Uani 1 1 d . . . . .
H00H H 1.0768 0.4274 0.6328 0.035 Uiso 1 1 calc R . . . .
C00I C 0.77155(17) 0.31095(10) 0.55689(12) 0.0313(3) Uani 1 1 d . . . . .
H00I H 0.6711 0.3169 0.5234 0.038 Uiso 1 1 calc R . . . .
C00J C 0.92565(19) 0.86474(11) 0.60492(12) 0.0359(4) Uani 1 1 d . . . . .
C00K C 0.58139(17) 0.32425(10) 0.24361(12) 0.0327(4) Uani 1 1 d . . . . .
H00K H 0.6258 0.2778 0.2172 0.039 Uiso 1 1 calc R . . . .
C00L C 0.8010(2) 0.90939(10) 0.61591(12) 0.0377(4) Uani 1 1 d . . . . .
H00L H 0.8079 0.9711 0.6314 0.045 Uiso 1 1 calc R . . . .
C00M C 0.66655(19) 0.86535(11) 0.60461(12) 0.0348(4) Uani 1 1 d . . . . .
C00N C 0.82773(19) 0.22703(11) 0.59371(13) 0.0373(4) Uani 1 1 d . . . . .
H00N H 0.7654 0.1767 0.5842 0.045 Uiso 1 1 calc R . . . .
C00O C 0.9769(2) 0.21764(11) 0.64489(12) 0.0381(4) Uani 1 1 d . . . . .
H00O H 1.0145 0.1610 0.6695 0.046 Uiso 1 1 calc R . . . .
C00P C 1.06951(18) 0.29238(11) 0.65928(11) 0.0357(4) Uani 1 1 d . . . . .
H00P H 1.1694 0.2860 0.6938 0.043 Uiso 1 1 calc R . . . .
C00Q C 0.5336(2) 0.91402(13) 0.61998(16) 0.0526(5) Uani 1 1 d . . . . .
H00A H 0.4524 0.9104 0.5597 0.079 Uiso 1 1 calc GR . . . .
H00B H 0.5581 0.9767 0.6359 0.079 Uiso 1 1 calc GR . . . .
H00J H 0.5056 0.8859 0.6741 0.079 Uiso 1 1 calc GR . . . .
C00R C 1.0721(2) 0.91369(13) 0.62312(16) 0.0536(5) Uani 1 1 d . . . . .
H00M H 1.1256 0.9105 0.6930 0.080 Uiso 1 1 calc GR . . . .
H00Q H 1.0545 0.9763 0.6034 0.080 Uiso 1 1 calc GR . . . .
H00R H 1.1295 0.8854 0.5844 0.080 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O001 C00B 1.2085(17) . ?
O002 C006 1.2108(17) . ?
N003 C006 1.3919(18) . ?
N003 C00A 1.4381(17) . ?
N003 C00B 1.3948(18) . ?
C004 C006 1.5064(19) . ?
C004 C007 1.3517(19) . ?
C004 C009 1.4763(19) . ?
C005 C007 1.4755(19) . ?
C005 C00H 1.397(2) . ?
C005 C00I 1.402(2) . ?
C007 C00B 1.5104(19) . ?
C008 C009 1.3982(19) . ?
C008 C00C 1.387(2) . ?
C009 C00D 1.401(2) . ?
C00A C00E 1.387(2) . ?
C00A C00G 1.386(2) . ?
C00C C00F 1.385(2) . ?
C00D C00K 1.384(2) . ?
C00E C00M 1.398(2) . ?
C00F C00K 1.387(2) . ?
C00G C00J 1.392(2) . ?
C00H C00P 1.392(2) . ?
C00I C00N 1.381(2) . ?
C00J C00L 1.391(2) . ?
C00J C00R 1.511(2) . ?
C00L C00M 1.390(2) . ?
C00M C00Q 1.510(2) . ?
C00N C00O 1.386(2) . ?
C00O C00P 1.381(2) . ?

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
C006 N003 C00A 124.11(12) . . ?
C006 N003 C00B 110.03(11) . . ?
C00B N003 C00A 125.86(12) . . ?
C007 C004 C006 107.97(12) . . ?
C007 C004 C009 131.68(13) . . ?
C009 C004 C006 120.30(12) . . ?
C00H C005 C007 121.31(13) . . ?
C00H C005 C00I 118.56(13) . . ?
C00I C005 C007 120.08(13) . . ?
O002 C006 N003 125.14(13) . . ?
O002 C006 C004 127.72(13) . . ?
N003 C006 C004 107.14(12) . . ?
C004 C007 C005 130.82(13) . . ?
C004 C007 C00B 107.98(12) . . ?
C005 C007 C00B 121.00(12) . . ?
C00C C008 C009 120.47(14) . . ?
C008 C009 C004 120.57(13) . . ?
C008 C009 C00D 118.61(13) . . ?
C00D C009 C004 120.79(13) . . ?
C00E C00A N003 119.11(13) . . ?
C00G C00A N003 119.58(13) . . ?
C00G C00A C00E 121.30(13) . . ?
O001 C00B N003 125.16(13) . . ?
O001 C00B C007 127.98(13) . . ?
N003 C00B C007 106.86(11) . . ?
C00F C00C C008 120.38(14) . . ?
C00K C00D C009 120.48(14) . . ?
C00A C00E C00M 119.91(14) . . ?
C00C C00F C00K 119.69(14) . . ?
C00A C00G C00J 119.63(15) . . ?
C00P C00H C005 120.34(14) . . ?
C00N C00I C005 120.67(15) . . ?
C00G C00J C00R 120.40(16) . . ?
C00L C00J C00G 118.55(15) . . ?
C00L C00J C00R 121.03(15) . . ?
C00D C00K C00F 120.35(14) . . ?
C00M C00L C00J 122.54(14) . . ?
C00E C00M C00Q 120.02(16) . . ?
C00L C00M C00E 118.03(15) . . ?
C00L C00M C00Q 121.94(15) . . ?
C00I C00N C00O 120.19(15) . . ?
C00P C00O C00N 119.96(14) . . ?
C00O C00P C00H 120.27(15) . . ?

_olex2_submission_original_sample_id HX-523
_olex2_submission_special_instructions 'No special instructions were received'
