# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2023

####################################################################### 
# 
# 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_2021816_0m_sq
_database_code_depnum_ccdc_archive 'CCDC 2240822'
loop_
_audit_author_name
_audit_author_address
'zhou yu'
;Shanghai Institute of Materia Medica, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2023-02-09 deposited with the CCDC.	2023-04-17 downloaded from the CCDC.
;
_audit_creation_date             2021-06-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H23 N O3'
_chemical_formula_sum            'C38 H23 N O3'
_chemical_formula_weight         541.57
_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                   12.1985(15)
_cell_length_b                   13.3130(18)
_cell_length_c                   28.790(5)
_cell_angle_alpha                78.149(7)
_cell_angle_beta                 79.050(5)
_cell_angle_gamma                84.650(7)
_cell_volume                     4485.3(12)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    8364
_cell_measurement_temperature    150
_cell_measurement_theta_max      22.720
_cell_measurement_theta_min      2.337
_shelx_estimated_absorpt_T_max   0.996
_shelx_estimated_absorpt_T_min   0.991
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5997
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1183 before and 0.0774 after correction. The Ratio of minimum to maximum transmission is 0.8048. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.203
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1692
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0801
_diffrn_reflns_av_unetI/netI     0.0967
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            45382
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.106
_diffrn_reflns_theta_max         25.106
_diffrn_reflns_theta_min         1.969
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8852
_reflns_number_total             15810
_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 (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 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         0.592
_refine_diff_density_min         -1.171
_refine_diff_density_rms         0.109
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.214
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1111
_refine_ls_number_reflns         15810
_refine_ls_number_restraints     1311
_refine_ls_R_factor_all          0.1680
_refine_ls_R_factor_gt           0.1104
_refine_ls_restrained_S_all      1.261
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3198
_refine_ls_wR_factor_ref         0.3675
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08
Uanis(C1AA) \\sim Ueq, Uanis(C8AA) \\sim Ueq, Uanis(C47) \\sim Ueq, Uanis(C42)
\\sim Ueq, Uanis(C9AA) \\sim Ueq, Uanis(C2AA) \\sim Ueq, Uanis(C031) \\sim Ueq,
Uanis(C7AA) \\sim Ueq, Uanis(C4AA) \\sim Ueq, Uanis(C41) \\sim Ueq, Uanis(C0AA)
\\sim Ueq: with sigma of 0.008 and sigma for terminal atoms of 0.016
4.a Aromatic/amide H refined with riding coordinates:
 C00F(H00F), C13(H13), C2(H2), C00O(H00O), C00U(H00U), C11(H11), C00Y(H00Y),
 C29(H29), C010(H010), C014(H014), C28(H28), C016(H016), C5(H5), C01D(H01D),
 C27(H27), C4(H4), C14(H14), C26(H26), C01O(H01O), C01R(H01R), C01S(H01S),
 C01T(H01T), C01U(H01U), C3(H3), C01X(H01X), C01Y(H01Y), C16(H16), C021(H021),
 C15(H15), C024(H024), C026(H026), C027(H027), C028(H028), C20(H20), C02G(H02G),
  C24(H24), C38(H38), C02M(H02M), C22(H22), C02P(H02P), C02Q(H02Q), C21(H21),
 C34(H34), C02U(H02U), C37(H37), C02W(H02W), C02Y(H02Y), C35(H35), C030(H030),
 C033(H033), C23(H23), C035(H035), C36(H36), C038(H038), C03A(H03A), C03B(H03B),
  C03E(H03E), C5AA(H5AA), C6AA(H6AA), C9AA(H9AA), C42(H42), C47(H47),
 C8AA(H8AA), C1AA(H1AA), C2AA(H2AA), C4AA(H4AA), C41(H41), C0AA(H0AA),
 C7AA(H7AA)
4.b Fitted hexagon refined as free rotating group:
 C3AA(C9AA,C42,C47,C8AA,C1AA), C2AA(C4AA,C41,C0AA,C7AA,C031)
;
_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
O3 O 0.4794(3) 0.6303(2) 0.08337(12) 0.0401(8) Uani 1 1 d . U . . .
O1 O 0.3364(3) 0.7955(2) 0.06269(12) 0.0413(8) Uani 1 1 d . U . . .
O2 O 0.3861(3) 0.9485(2) 0.06518(12) 0.0412(8) Uani 1 1 d . U . . .
O005 O 0.0669(3) 1.2745(2) 0.23810(12) 0.0464(9) Uani 1 1 d . U . . .
O006 O 0.3036(3) 0.7777(3) 0.17662(14) 0.0555(10) Uani 1 1 d . U . . .
O007 O 0.0529(4) 1.3509(3) 0.29966(14) 0.0625(11) Uani 1 1 d . U . . .
O008 O 0.5451(4) 0.7520(4) 0.2660(2) 0.0935(17) Uani 1 1 d . U . . .
N1 N 0.6445(3) 0.6599(3) 0.10368(15) 0.0361(9) Uani 1 1 d . U . . .
N00A N 0.1310(4) 1.0610(3) 0.38844(14) 0.0442(10) Uani 1 1 d . U . . .
O00B O 0.4095(4) 0.8614(3) 0.20683(16) 0.0679(11) Uani 1 1 d . U . . .
C00C C 0.1292(4) 1.0960(3) 0.24137(17) 0.0370(10) Uani 1 1 d . U . . .
C12 C 0.6803(4) 0.5510(3) 0.04192(17) 0.0324(10) Uani 1 1 d . U . . .
O00E O 0.0798(4) 1.2322(3) 0.38777(13) 0.0684(13) Uani 1 1 d . U . . .
C00F C 0.1787(4) 1.0215(4) 0.21411(18) 0.0432(12) Uani 1 1 d . U . . .
H00F H 0.201917 0.955550 0.230193 0.052 Uiso 1 1 calc R . . . .
C30 C 0.7556(4) 0.6465(3) 0.16557(19) 0.0407(11) Uani 1 1 d . U . . .
C9 C 0.4087(4) 0.8440(3) 0.07019(17) 0.0361(11) Uani 1 1 d . U . . .
C00I C 0.0963(4) 1.1689(3) 0.31462(17) 0.0404(11) Uani 1 1 d . U . . .
C00J C 0.1113(4) 1.0804(3) 0.29383(17) 0.0372(10) Uani 1 1 d . U . . .
C13 C 0.6529(4) 0.4574(3) 0.03445(18) 0.0397(11) Uani 1 1 d . U . . .
H13 H 0.636419 0.402694 0.061199 0.048 Uiso 1 1 calc R . . . .
C10 C 0.5366(4) 0.6935(3) 0.09083(17) 0.0340(10) Uani 1 1 d . U . . .
C2 C 0.6448(4) 1.0511(3) 0.07698(18) 0.0427(12) Uani 1 1 d . U . . .
H2 H 0.715214 1.030203 0.086484 0.051 Uiso 1 1 calc R . . . .
C00N C 0.1046(4) 0.9823(4) 0.32526(18) 0.0427(11) Uani 1 1 d . U . . .
C00O C 0.1939(5) 1.0432(4) 0.16452(18) 0.0461(12) Uani 1 1 d . U . . .
H00O H 0.226799 0.991895 0.146791 0.055 Uiso 1 1 calc R . . . .
C00P C 0.4260(5) 0.6772(4) 0.2272(2) 0.0503(13) Uani 1 1 d . U . . .
C1 C 0.5664(4) 0.9768(3) 0.08195(16) 0.0355(10) Uani 1 1 d . U . . .
C6 C 0.4667(4) 1.0135(3) 0.06591(17) 0.0372(11) Uani 1 1 d . U . . .
C25 C 0.7951(4) 0.5461(3) 0.15704(18) 0.0398(11) Uani 1 1 d . U . . .
N00T N 0.5378(4) 0.5776(4) 0.28272(18) 0.0604(13) Uani 1 1 d . U . . .
C00U C 0.1618(5) 1.1388(4) 0.1403(2) 0.0512(13) Uani 1 1 d . U . . .
H00U H 0.170361 1.152179 0.106164 0.061 Uiso 1 1 calc R . . . .
C00V C 0.1042(4) 1.1936(4) 0.21575(18) 0.0425(11) Uani 1 1 d . U . . .
C11 C 0.7034(4) 0.6302(3) 0.00191(18) 0.0391(11) Uani 1 1 d . U . . .
H11 H 0.721810 0.695061 0.006196 0.047 Uiso 1 1 calc R . . . .
C00X C 0.4400(4) 0.3971(4) 0.21598(19) 0.0437(12) Uani 1 1 d . U . . .
C00Y C 0.1167(5) 1.2159(4) 0.16594(19) 0.0503(13) Uani 1 1 d . U . . .
H00Y H 0.095151 1.282205 0.149562 0.060 Uiso 1 1 calc R . . . .
C29 C 0.7716(4) 0.6744(4) 0.2075(2) 0.0472(13) Uani 1 1 d . U . . .
H29 H 0.744660 0.740487 0.213703 0.057 Uiso 1 1 calc R . . . .
C010 C 0.4627(4) 0.3958(4) 0.16702(19) 0.0430(12) Uani 1 1 d . U . . .
H010 H 0.487055 0.456049 0.144784 0.052 Uiso 1 1 calc R . . . .
C011 C 0.2536(5) 0.6906(4) 0.1755(2) 0.0509(13) Uani 1 1 d . U . . .
C32 C 0.6676(4) 0.8180(3) 0.12622(18) 0.0395(11) Uani 1 1 d . U . . .
C014 C 0.1381(5) 0.5244(5) 0.1741(2) 0.0555(14) Uani 1 1 d . U . . .
H014 H 0.097627 0.467149 0.173666 0.067 Uiso 1 1 calc R . . . .
C28 C 0.8266(4) 0.6074(4) 0.2408(2) 0.0468(13) Uani 1 1 d . U . . .
H28 H 0.834119 0.626983 0.269888 0.056 Uiso 1 1 calc R . . . .
C016 C 0.1673(5) 0.8045(4) 0.31000(17) 0.0434(12) Uani 1 1 d . U . . .
H016 H 0.232082 0.807671 0.323355 0.052 Uiso 1 1 calc R . . . .
C017 C 0.5064(5) 0.6781(5) 0.2581(2) 0.0656(16) Uani 1 1 d . U . . .
C018 C 0.0726(4) 1.2711(4) 0.28572(18) 0.0440(12) Uani 1 1 d . U . . .
C5 C 0.4421(4) 1.1162(3) 0.04804(18) 0.0421(12) Uani 1 1 d . U . . .
H5 H 0.372124 1.137905 0.038278 0.051 Uiso 1 1 calc R . . . .
C18 C 0.7728(4) 0.5135(3) 0.11487(18) 0.0372(11) Uani 1 1 d . U . . .
C01B C 0.0893(5) 0.8879(4) 0.30620(18) 0.0440(12) Uani 1 1 d . U . . .
C33 C 0.7355(5) 0.8798(4) 0.1477(2) 0.0536(14) Uani 1 1 d . U . . .
C01D C 0.4146(5) 0.2199(4) 0.1826(2) 0.0603(15) Uani 1 1 d . U . . .
H01D H 0.407239 0.158985 0.171334 0.072 Uiso 1 1 calc R . . . .
C31 C 0.6910(4) 0.7130(3) 0.13165(18) 0.0391(11) Uani 1 1 d . U . . .
C27 C 0.8702(4) 0.5121(4) 0.2314(2) 0.0445(12) Uani 1 1 d . U . . .
H27 H 0.910264 0.467624 0.253469 0.053 Uiso 1 1 calc R . . . .
C4 C 0.5215(4) 1.1870(4) 0.04462(19) 0.0450(12) Uani 1 1 d . U . . .
H4 H 0.506230 1.257934 0.032683 0.054 Uiso 1 1 calc R . . . .
C01H C 0.1076(4) 0.9753(4) 0.37404(18) 0.0428(11) Uani 1 1 d . U . . .
C01I C 0.6403(5) 0.4839(5) 0.3436(2) 0.0610(15) Uani 1 1 d . U . . .
C14 C 0.6492(4) 0.4429(4) -0.01096(19) 0.0451(12) Uani 1 1 d . U . . .
H14 H 0.630347 0.378309 -0.015490 0.054 Uiso 1 1 calc R . . . .
C26 C 0.8552(4) 0.4820(4) 0.18990(19) 0.0420(12) Uani 1 1 d . U . . .
H26 H 0.885926 0.416953 0.183536 0.050 Uiso 1 1 calc R . . . .
C17 C 0.6963(4) 0.5685(3) 0.08963(17) 0.0348(10) Uani 1 1 d . U . . .
C01N C 0.0802(5) 0.8861(4) 0.4133(2) 0.0526(13) Uani 1 1 d . U . . .
C01O C 0.3894(5) 0.2208(4) 0.2319(2) 0.0629(16) Uani 1 1 d . U . . .
H01O H 0.363537 0.160976 0.254126 0.075 Uiso 1 1 calc R . . . .
C01P C 0.0982(5) 1.1634(4) 0.36418(18) 0.0489(13) Uani 1 1 d . U . . .
C01Q C 0.3926(4) 0.5871(4) 0.21955(19) 0.0465(12) Uani 1 1 d . U . . .
C01R C 0.7327(5) 0.2552(4) 0.2587(2) 0.0582(14) Uani 1 1 d . U . . .
H01R H 0.757423 0.206815 0.238332 0.070 Uiso 1 1 calc R . . . .
C01S C 0.4503(5) 0.3079(4) 0.1500(2) 0.0519(13) Uani 1 1 d . U . . .
H01S H 0.466146 0.307904 0.116381 0.062 Uiso 1 1 calc R . . . .
C01T C 0.1497(5) 0.7184(4) 0.29435(19) 0.0501(13) Uani 1 1 d . U . . .
H01T H 0.202172 0.661062 0.297385 0.060 Uiso 1 1 calc R . . . .
C01U C 0.6525(4) 0.3333(4) 0.2465(2) 0.0529(13) Uani 1 1 d . U . . .
H01U H 0.622478 0.337122 0.218047 0.063 Uiso 1 1 calc R . . . .
C19 C 0.8376(4) 0.4226(4) 0.09931(19) 0.0437(12) Uani 1 1 d . U . . .
C3 C 0.6220(5) 1.1534(4) 0.05867(19) 0.0450(12) Uani 1 1 d . U . . .
H3 H 0.676993 1.201427 0.055721 0.054 Uiso 1 1 calc R . . . .
C01X C 0.1605(5) 0.7062(5) 0.1535(2) 0.0595(15) Uani 1 1 d . U . . .
H01X H 0.136816 0.773529 0.139184 0.071 Uiso 1 1 calc R . . . .
C01Y C 0.1030(5) 0.6234(5) 0.1524(2) 0.0596(15) Uani 1 1 d . U . . .
H01Y H 0.039476 0.632907 0.136936 0.072 Uiso 1 1 calc R . . . .
C16 C 0.6998(4) 0.6150(4) -0.04395(18) 0.0417(11) Uani 1 1 d . U . . .
H16 H 0.716004 0.669309 -0.070932 0.050 Uiso 1 1 calc R . . . .
C020 C 0.1750(5) 0.9666(4) 0.46377(18) 0.0514(13) Uani 1 1 d . U . . .
C021 C 0.2303(4) 0.5095(4) 0.1960(2) 0.0493(13) Uani 1 1 d . U . . .
H021 H 0.251844 0.442229 0.211240 0.059 Uiso 1 1 calc R . . . .
C022 C 0.6159(4) 0.4060(4) 0.2758(2) 0.0460(12) Uani 1 1 d . U . . .
C15 C 0.6729(4) 0.5223(4) -0.05040(19) 0.0438(12) Uani 1 1 d . U . . .
H15 H 0.670432 0.511943 -0.081859 0.053 Uiso 1 1 calc R . . . .
C024 C 0.7759(5) 0.2482(4) 0.3002(2) 0.0642(16) Uani 1 1 d . U . . .
H024 H 0.827413 0.192925 0.309220 0.077 Uiso 1 1 calc R . . . .
C025 C 0.6795(6) 0.4749(6) 0.3904(3) 0.0771(18) Uani 1 1 d . U . . .
C026 C -0.0028(5) 0.8830(4) 0.2858(2) 0.0537(14) Uani 1 1 d . U . . .
H026 H -0.055240 0.940365 0.282605 0.064 Uiso 1 1 calc R . . . .
C027 C 0.0147(5) 0.8081(4) 0.4099(2) 0.0637(16) Uani 1 1 d . U . . .
H027 H -0.010984 0.810300 0.380504 0.076 Uiso 1 1 calc R . . . .
C028 C 0.4019(4) 0.3077(4) 0.2482(2) 0.0528(14) Uani 1 1 d . U . . .
H028 H 0.384719 0.307858 0.281836 0.063 Uiso 1 1 calc R . . . .
C8 C 0.5133(4) 0.8036(3) 0.08603(17) 0.0349(10) Uani 1 1 d . U . . .
C02A C 0.2307(6) 0.9537(4) 0.5072(2) 0.0622(15) Uani 1 1 d . U . . .
C02B C 0.5337(4) 0.4898(4) 0.26295(19) 0.0477(12) Uani 1 1 d . U . . .
C7 C 0.5849(4) 0.8654(3) 0.09888(17) 0.0364(11) Uani 1 1 d . U . . .
C02D C 0.6658(5) 0.4023(4) 0.3166(2) 0.0510(13) Uani 1 1 d . U . . .
C20 C 0.7999(6) 0.3238(4) 0.1165(2) 0.0587(15) Uani 1 1 d . U . . .
H20 H 0.731690 0.315547 0.138856 0.070 Uiso 1 1 calc R . . . .
C02F C 0.1139(5) 0.8821(4) 0.4583(2) 0.0563(14) Uani 1 1 d . U . . .
C02G C 0.7447(5) 0.3209(4) 0.3283(2) 0.0597(14) Uani 1 1 d . U . . .
H02G H 0.776740 0.316339 0.356331 0.072 Uiso 1 1 calc R . . . .
C24 C 0.9394(5) 0.4323(6) 0.0700(3) 0.0793(19) Uani 1 1 d . U . . .
H24 H 0.969728 0.497986 0.059184 0.095 Uiso 1 1 calc R . . . .
C02I C 0.3820(5) 0.7776(5) 0.2048(2) 0.0560(14) Uani 1 1 d . U . . .
C38 C 0.8515(5) 0.8819(4) 0.1329(3) 0.0659(17) Uani 1 1 d . U . . .
H38 H 0.887196 0.840798 0.110383 0.079 Uiso 1 1 calc R . . . .
C02K C 0.4552(4) 0.4917(4) 0.23391(19) 0.0467(12) Uani 1 1 d . U . . .
C02L C 0.2935(4) 0.5927(4) 0.1964(2) 0.0497(12) Uani 1 1 d . U . . .
C02M C 0.0570(5) 0.7133(4) 0.2742(2) 0.0576(14) Uani 1 1 d . U . . .
H02M H 0.046592 0.652816 0.263239 0.069 Uiso 1 1 calc R . . . .
C22 C 0.9543(8) 0.2474(7) 0.0733(4) 0.108(3) Uani 1 1 d . U . . .
H22 H 0.994308 0.188222 0.063680 0.129 Uiso 1 1 calc R . . . .
C02P C -0.0199(6) 0.7945(4) 0.2698(2) 0.0619(16) Uani 1 1 d . U . . .
H02P H -0.084107 0.790744 0.256171 0.074 Uiso 1 1 calc R . . . .
C02Q C -0.0132(7) 0.7286(5) 0.4476(3) 0.084(2) Uani 1 1 d . U . . .
H02Q H -0.057165 0.676096 0.444284 0.101 Uiso 1 1 calc R . . . .
C21 C 0.8574(8) 0.2377(5) 0.1027(3) 0.086(2) Uani 1 1 d . U . . .
H21 H 0.827375 0.172006 0.114144 0.103 Uiso 1 1 calc R . . . .
C34 C 0.6822(6) 0.9368(4) 0.1813(2) 0.0635(16) Uani 1 1 d . U . . .
H34 H 0.603600 0.935424 0.191994 0.076 Uiso 1 1 calc R . . . .
C02T C 0.1810(5) 1.0538(4) 0.43053(18) 0.0509(13) Uani 1 1 d . U . . .
C02U C 0.7888(7) 0.4871(5) 0.3923(3) 0.096(2) Uani 1 1 d . U . . .
H02U H 0.841342 0.501660 0.363152 0.115 Uiso 1 1 calc R . . . .
C37 C 0.9148(7) 0.9405(5) 0.1495(3) 0.091(2) Uani 1 1 d . U . . .
H37 H 0.993035 0.942568 0.138068 0.109 Uiso 1 1 calc R . . . .
C02W C 0.3406(7) 0.9335(7) 0.5060(3) 0.095(2) Uani 1 1 d . U . . .
H02W H 0.385857 0.923965 0.476311 0.114 Uiso 1 1 calc R . . . .
C02X C 0.5814(6) 0.5700(6) 0.3261(3) 0.0779(19) Uani 1 1 d . U . . .
C02Y C 0.7550(12) 0.4655(10) 0.4764(5) 0.143(4) Uani 1 1 d . U . . .
H02Y H 0.780002 0.453607 0.506461 0.172 Uiso 1 1 calc R . . . .
C35 C 0.7480(9) 0.9978(5) 0.1996(3) 0.089(2) Uani 1 1 d . U . . .
H35 H 0.712974 1.038211 0.222519 0.107 Uiso 1 1 calc R . . . .
C030 C 0.3258(10) 0.9380(7) 0.5875(3) 0.105(3) Uani 1 1 d . U . . .
H030 H 0.360059 0.935115 0.614748 0.127 Uiso 1 1 calc R . . . .
C033 C 0.0883(6) 0.8013(5) 0.4962(2) 0.080(2) Uani 1 1 d . U . . .
H033 H 0.114719 0.797629 0.525533 0.096 Uiso 1 1 calc R . . . .
C23 C 0.9998(7) 0.3445(8) 0.0559(4) 0.114(3) Uani 1 1 d . U . . .
H23 H 1.070038 0.350786 0.034878 0.137 Uiso 1 1 calc R . . . .
C035 C 0.1695(8) 0.9650(7) 0.5502(2) 0.122(4) Uani 1 1 d . U . . .
H035 H 0.091532 0.981509 0.551810 0.146 Uiso 1 1 calc R . . . .
C36 C 0.8614(9) 0.9983(6) 0.1842(3) 0.098(3) Uani 1 1 d . U . . .
H36 H 0.904594 1.038150 0.197043 0.118 Uiso 1 1 calc R . . . .
C038 C 0.0231(8) 0.7252(6) 0.4911(3) 0.102(3) Uani 1 1 d . U . . .
H038 H 0.003229 0.670317 0.517430 0.122 Uiso 1 1 calc R . . . .
C03A C 0.3901(8) 0.9259(8) 0.5445(3) 0.117(3) Uani 1 1 d . U . . .
H03A H 0.468673 0.912446 0.541857 0.141 Uiso 1 1 calc R . . . .
C03B C 0.2122(11) 0.9542(8) 0.5915(3) 0.134(4) Uani 1 1 d . U . . .
H03B H 0.165398 0.957672 0.621620 0.161 Uiso 1 1 calc R . . . .
C03E C 0.8233(10) 0.4786(7) 0.4355(4) 0.117(3) Uani 1 1 d . U . . .
H03E H 0.900601 0.482422 0.435574 0.140 Uiso 1 1 calc R . . . .
C5AA C 0.6093(9) 0.4703(10) 0.4299(3) 0.135(4) Uani 1 1 d . U . . .
H5AA H 0.531832 0.467066 0.429974 0.162 Uiso 1 1 calc R . . . .
C6AA C 0.6471(12) 0.4700(11) 0.4731(4) 0.164(5) Uani 1 1 d . U . . .
H6AA H 0.593035 0.473061 0.501377 0.197 Uiso 1 1 calc R . . . .
C3AA C 0.5481(11) 0.6427(8) 0.3531(4) 0.178(5) Uani 1 1 d . U . . .
C9AA C 0.6145(10) 0.6537(11) 0.3858(5) 0.282(6) Uani 1 1 d G U . . .
H9AA H 0.684329 0.615704 0.386335 0.338 Uiso 1 1 calc R . . . .
C42 C 0.5787(15) 0.7201(12) 0.4178(4) 0.297(7) Uani 1 1 d G U . . .
H42 H 0.624093 0.727608 0.440194 0.357 Uiso 1 1 calc R . . . .
C47 C 0.4765(16) 0.7756(9) 0.4171(4) 0.352(8) Uani 1 1 d G U . . .
H47 H 0.452078 0.821077 0.438994 0.423 Uiso 1 1 calc R . . . .
C8AA C 0.4101(11) 0.7647(10) 0.3844(5) 0.298(7) Uani 1 1 d G U . . .
H8AA H 0.340297 0.802641 0.383935 0.358 Uiso 1 1 calc R . . . .
C1AA C 0.4459(11) 0.6982(10) 0.3524(4) 0.290(6) Uani 1 1 d G U . . .
H1AA H 0.400531 0.690737 0.330075 0.348 Uiso 1 1 calc R . . . .
C2AA C 0.3398(5) 1.1619(4) 0.38670(17) 0.104(2) Uani 1 1 d . U . . .
H2AA H 0.341865 1.130770 0.359659 0.124 Uiso 1 1 calc R . . . .
C4AA C 0.4197(5) 1.2305(6) 0.3859(3) 0.152(3) Uani 1 1 d G U . . .
H4AA H 0.476326 1.246239 0.358284 0.182 Uiso 1 1 calc R . . . .
C41 C 0.4167(8) 1.2762(6) 0.4255(3) 0.281(6) Uani 1 1 d G U . . .
H41 H 0.471302 1.323033 0.424895 0.337 Uiso 1 1 calc R . . . .
C0AA C 0.3339(9) 1.2532(6) 0.4658(3) 0.271(6) Uani 1 1 d G U . . .
H0AA H 0.331816 1.284358 0.492881 0.326 Uiso 1 1 calc R . . . .
C7AA C 0.2540(6) 1.1846(5) 0.46666(19) 0.132(3) Uani 1 1 d G U . . .
H7AA H 0.197354 1.168888 0.494257 0.159 Uiso 1 1 calc R . . . .
C031 C 0.2570(4) 1.1390(4) 0.42709(17) 0.0749(17) Uani 1 1 d G 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
O3 C10 1.217(5) . ?
O1 C9 1.215(5) . ?
O2 C9 1.376(5) . ?
O2 C6 1.374(6) . ?
O005 C00V 1.365(6) . ?
O005 C018 1.377(6) . ?
O006 C011 1.368(6) . ?
O006 C02I 1.366(7) . ?
O007 C018 1.199(6) . ?
O008 C017 1.210(7) . ?
N1 C10 1.440(6) . ?
N1 C31 1.398(6) . ?
N1 C17 1.417(6) . ?
N00A C01H 1.362(6) . ?
N00A C01P 1.457(6) . ?
N00A C02T 1.439(7) . ?
O00B C02I 1.211(6) . ?
C00C C00F 1.411(7) . ?
C00C C00J 1.458(7) . ?
C00C C00V 1.394(7) . ?
C12 C13 1.387(6) . ?
C12 C11 1.397(6) . ?
C12 C17 1.490(6) . ?
O00E C01P 1.229(6) . ?
C00F C00O 1.377(7) . ?
C30 C25 1.432(7) . ?
C30 C29 1.386(7) . ?
C30 C31 1.472(6) . ?
C9 C8 1.455(6) . ?
C00I C00J 1.409(6) . ?
C00I C018 1.477(7) . ?
C00I C01P 1.418(7) . ?
C00J C00N 1.428(7) . ?
C13 C14 1.370(7) . ?
C10 C8 1.450(6) . ?
C2 C1 1.407(7) . ?
C2 C3 1.379(6) . ?
C00N C01B 1.509(7) . ?
C00N C01H 1.396(7) . ?
C00O C00U 1.380(7) . ?
C00P C017 1.446(8) . ?
C00P C01Q 1.373(7) . ?
C00P C02I 1.460(8) . ?
C1 C6 1.393(7) . ?
C1 C7 1.473(6) . ?
C6 C5 1.385(6) . ?
C25 C18 1.449(7) . ?
C25 C26 1.405(6) . ?
N00T C017 1.434(8) . ?
N00T C02B 1.410(6) . ?
N00T C02X 1.430(8) . ?
C00U C00Y 1.398(7) . ?
C00V C00Y 1.385(7) . ?
C11 C16 1.385(7) . ?
C00X C010 1.387(7) . ?
C00X C028 1.407(7) . ?
C00X C02K 1.495(7) . ?
C29 C28 1.394(7) . ?
C010 C01S 1.390(7) . ?
C011 C01X 1.383(8) . ?
C011 C02L 1.402(8) . ?
C32 C33 1.507(6) . ?
C32 C31 1.383(6) . ?
C32 C7 1.419(6) . ?
C014 C01Y 1.404(8) . ?
C014 C021 1.370(7) . ?
C28 C27 1.387(7) . ?
C016 C01B 1.394(7) . ?
C016 C01T 1.363(7) . ?
C5 C4 1.390(7) . ?
C18 C17 1.359(6) . ?
C18 C19 1.483(7) . ?
C01B C026 1.374(7) . ?
C33 C38 1.399(9) . ?
C33 C34 1.381(9) . ?
C01D C01O 1.397(9) . ?
C01D C01S 1.390(8) . ?
C27 C26 1.385(7) . ?
C4 C3 1.371(7) . ?
C01H C01N 1.476(7) . ?
C01I C025 1.491(9) . ?
C01I C02D 1.439(8) . ?
C01I C02X 1.353(9) . ?
C14 C15 1.389(7) . ?
C01N C027 1.398(8) . ?
C01N C02F 1.421(8) . ?
C01O C028 1.367(8) . ?
C01Q C02K 1.446(8) . ?
C01Q C02L 1.478(7) . ?
C01R C01U 1.397(8) . ?
C01R C024 1.376(8) . ?
C01T C02M 1.379(8) . ?
C01U C022 1.399(7) . ?
C19 C20 1.394(8) . ?
C19 C24 1.363(9) . ?
C01X C01Y 1.369(8) . ?
C16 C15 1.364(7) . ?
C020 C02A 1.507(8) . ?
C020 C02F 1.456(8) . ?
C020 C02T 1.341(7) . ?
C021 C02L 1.410(7) . ?
C022 C02B 1.466(7) . ?
C022 C02D 1.413(7) . ?
C024 C02G 1.369(8) . ?
C025 C02U 1.371(10) . ?
C025 C5AA 1.281(11) . ?
C026 C02P 1.397(8) . ?
C027 C02Q 1.368(8) . ?
C8 C7 1.399(6) . ?
C02A C02W 1.337(10) . ?
C02A C035 1.347(9) . ?
C02B C02K 1.382(7) . ?
C02D C02G 1.412(8) . ?
C20 C21 1.377(8) . ?
C02F C033 1.376(8) . ?
C24 C23 1.413(10) . ?
C38 C37 1.357(8) . ?
C02M C02P 1.365(8) . ?
C22 C21 1.317(13) . ?
C22 C23 1.411(13) . ?
C02Q C038 1.396(11) . ?
C34 C35 1.429(9) . ?
C02T C031 1.507(7) . ?
C02U C03E 1.368(11) . ?
C37 C36 1.410(12) . ?
C02W C03A 1.343(10) . ?
C02X C3AA 1.350(9) . ?
C02Y C03E 1.296(15) . ?
C02Y C6AA 1.332(16) . ?
C35 C36 1.371(13) . ?
C030 C03A 1.364(13) . ?
C030 C03B 1.369(14) . ?
C033 C038 1.392(11) . ?
C035 C03B 1.363(11) . ?
C5AA C6AA 1.406(13) . ?
C3AA C9AA 1.3900 . ?
C3AA C1AA 1.3900 . ?
C9AA C42 1.3900 . ?
C42 C47 1.3900 . ?
C47 C8AA 1.3900 . ?
C8AA C1AA 1.3900 . ?
C2AA C4AA 1.3900 . ?
C2AA C031 1.3900 . ?
C4AA C41 1.3900 . ?
C41 C0AA 1.3900 . ?
C0AA C7AA 1.3900 . ?
C7AA C031 1.3900 . ?

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
C6 O2 C9 121.5(4) . . ?
C00V O005 C018 122.1(4) . . ?
C02I O006 C011 122.4(4) . . ?
C31 N1 C10 120.2(4) . . ?
C31 N1 C17 122.3(4) . . ?
C17 N1 C10 117.4(3) . . ?
C01H N00A C01P 121.3(4) . . ?
C01H N00A C02T 121.3(4) . . ?
C02T N00A C01P 117.2(4) . . ?
C00F C00C C00J 124.7(4) . . ?
C00V C00C C00F 116.9(5) . . ?
C00V C00C C00J 118.2(4) . . ?
C13 C12 C11 118.2(4) . . ?
C13 C12 C17 123.4(4) . . ?
C11 C12 C17 118.2(4) . . ?
C00O C00F C00C 120.9(5) . . ?
C25 C30 C31 118.8(4) . . ?
C29 C30 C25 118.8(4) . . ?
C29 C30 C31 122.2(4) . . ?
O1 C9 O2 115.8(4) . . ?
O1 C9 C8 127.4(4) . . ?
O2 C9 C8 116.7(4) . . ?
C00J C00I C018 120.8(4) . . ?
C00J C00I C01P 121.9(4) . . ?
C01P C00I C018 117.2(4) . . ?
C00I C00J C00C 117.3(4) . . ?
C00I C00J C00N 118.2(4) . . ?
C00N C00J C00C 124.5(4) . . ?
C14 C13 C12 120.9(5) . . ?
O3 C10 N1 118.7(4) . . ?
O3 C10 C8 128.1(4) . . ?
N1 C10 C8 113.1(4) . . ?
C3 C2 C1 121.6(5) . . ?
C00J C00N C01B 120.2(4) . . ?
C01H C00N C00J 119.3(4) . . ?
C01H C00N C01B 120.5(4) . . ?
C00F C00O C00U 120.6(5) . . ?
C017 C00P C02I 116.1(5) . . ?
C01Q C00P C017 121.8(5) . . ?
C01Q C00P C02I 122.0(5) . . ?
C2 C1 C7 125.6(4) . . ?
C6 C1 C2 115.4(4) . . ?
C6 C1 C7 118.8(4) . . ?
O2 C6 C1 121.7(4) . . ?
O2 C6 C5 114.7(4) . . ?
C5 C6 C1 123.5(4) . . ?
C30 C25 C18 119.4(4) . . ?
C26 C25 C30 118.7(4) . . ?
C26 C25 C18 121.9(4) . . ?
C02B N00T C017 121.0(5) . . ?
C02B N00T C02X 120.9(5) . . ?
C02X N00T C017 118.0(5) . . ?
C00O C00U C00Y 120.2(5) . . ?
O005 C00V C00C 122.2(4) . . ?
O005 C00V C00Y 115.2(4) . . ?
C00Y C00V C00C 122.7(5) . . ?
C16 C11 C12 120.7(4) . . ?
C010 C00X C028 118.6(5) . . ?
C010 C00X C02K 120.6(5) . . ?
C028 C00X C02K 120.8(5) . . ?
C00V C00Y C00U 118.5(5) . . ?
C30 C29 C28 121.3(5) . . ?
C00X C010 C01S 121.1(5) . . ?
O006 C011 C01X 115.5(5) . . ?
O006 C011 C02L 121.8(5) . . ?
C01X C011 C02L 122.7(5) . . ?
C31 C32 C33 118.5(4) . . ?
C31 C32 C7 119.6(4) . . ?
C7 C32 C33 121.8(4) . . ?
C021 C014 C01Y 120.7(5) . . ?
C27 C28 C29 120.1(5) . . ?
C01T C016 C01B 119.4(5) . . ?
O008 C017 C00P 127.7(6) . . ?
O008 C017 N00T 118.8(6) . . ?
N00T C017 C00P 113.4(5) . . ?
O005 C018 C00I 116.5(4) . . ?
O007 C018 O005 116.3(4) . . ?
O007 C018 C00I 127.1(5) . . ?
C6 C5 C4 118.9(5) . . ?
C25 C18 C19 118.8(4) . . ?
C17 C18 C25 119.6(4) . . ?
C17 C18 C19 121.6(4) . . ?
C016 C01B C00N 120.2(5) . . ?
C026 C01B C00N 120.2(5) . . ?
C026 C01B C016 119.6(5) . . ?
C38 C33 C32 120.6(6) . . ?
C34 C33 C32 119.6(6) . . ?
C34 C33 C38 119.8(5) . . ?
C01S C01D C01O 120.1(5) . . ?
N1 C31 C30 113.9(4) . . ?
C32 C31 N1 117.9(4) . . ?
C32 C31 C30 128.1(4) . . ?
C26 C27 C28 119.9(4) . . ?
C3 C4 C5 119.3(4) . . ?
N00A C01H C00N 117.8(4) . . ?
N00A C01H C01N 115.0(4) . . ?
C00N C01H C01N 127.0(5) . . ?
C02D C01I C025 120.5(6) . . ?
C02X C01I C025 119.7(6) . . ?
C02X C01I C02D 119.7(5) . . ?
C13 C14 C15 120.1(5) . . ?
C27 C26 C25 121.0(5) . . ?
N1 C17 C12 116.3(4) . . ?
C18 C17 N1 119.0(4) . . ?
C18 C17 C12 123.4(4) . . ?
C027 C01N C01H 123.0(5) . . ?
C027 C01N C02F 117.5(5) . . ?
C02F C01N C01H 119.3(5) . . ?
C028 C01O C01D 120.0(5) . . ?
O00E C01P N00A 118.0(4) . . ?
O00E C01P C00I 129.2(5) . . ?
C00I C01P N00A 112.8(4) . . ?
C00P C01Q C02K 119.5(5) . . ?
C00P C01Q C02L 117.7(5) . . ?
C02K C01Q C02L 122.8(5) . . ?
C024 C01R C01U 120.2(6) . . ?
C010 C01S C01D 119.4(6) . . ?
C016 C01T C02M 121.0(5) . . ?
C01R C01U C022 120.7(6) . . ?
C20 C19 C18 121.2(5) . . ?
C24 C19 C18 120.8(5) . . ?
C24 C19 C20 117.8(5) . . ?
C4 C3 C2 121.2(5) . . ?
C01Y C01X C011 119.3(5) . . ?
C01X C01Y C014 119.7(5) . . ?
C15 C16 C11 120.0(5) . . ?
C02F C020 C02A 118.6(5) . . ?
C02T C020 C02A 121.3(6) . . ?
C02T C020 C02F 120.2(5) . . ?
C014 C021 C02L 120.9(5) . . ?
C01U C022 C02B 121.4(5) . . ?
C01U C022 C02D 118.8(5) . . ?
C02D C022 C02B 119.7(5) . . ?
C16 C15 C14 120.0(5) . . ?
C02G C024 C01R 120.1(6) . . ?
C02U C025 C01I 121.6(8) . . ?
C5AA C025 C01I 120.8(7) . . ?
C5AA C025 C02U 116.9(8) . . ?
C01B C026 C02P 120.5(5) . . ?
C02Q C027 C01N 121.7(7) . . ?
C01O C028 C00X 120.9(6) . . ?
C10 C8 C9 116.2(4) . . ?
C7 C8 C9 122.6(4) . . ?
C7 C8 C10 121.1(4) . . ?
C02W C02A C020 123.7(6) . . ?
C02W C02A C035 116.3(7) . . ?
C035 C02A C020 119.9(6) . . ?
N00T C02B C022 114.9(4) . . ?
C02K C02B N00T 117.8(5) . . ?
C02K C02B C022 127.3(5) . . ?
C32 C7 C1 125.6(4) . . ?
C8 C7 C1 115.3(4) . . ?
C8 C7 C32 119.1(4) . . ?
C022 C02D C01I 119.7(5) . . ?
C02G C02D C01I 121.5(5) . . ?
C02G C02D C022 118.6(5) . . ?
C21 C20 C19 122.9(7) . . ?
C01N C02F C020 118.3(5) . . ?
C033 C02F C01N 121.1(6) . . ?
C033 C02F C020 120.5(6) . . ?
C024 C02G C02D 121.4(6) . . ?
C19 C24 C23 119.8(7) . . ?
O006 C02I C00P 116.7(5) . . ?
O00B C02I O006 115.6(5) . . ?
O00B C02I C00P 127.7(5) . . ?
C37 C38 C33 122.4(7) . . ?
C01Q C02K C00X 121.1(5) . . ?
C02B C02K C00X 119.8(5) . . ?
C02B C02K C01Q 119.0(5) . . ?
C011 C02L C01Q 117.2(5) . . ?
C011 C02L C021 116.6(5) . . ?
C021 C02L C01Q 126.1(5) . . ?
C02P C02M C01T 120.5(5) . . ?
C21 C22 C23 121.0(7) . . ?
C02M C02P C026 118.9(6) . . ?
C027 C02Q C038 119.6(7) . . ?
C22 C21 C20 119.2(8) . . ?
C33 C34 C35 118.4(7) . . ?
N00A C02T C031 113.9(4) . . ?
C020 C02T N00A 119.4(5) . . ?
C020 C02T C031 125.3(5) . . ?
C03E C02U C025 120.8(10) . . ?
C38 C37 C36 118.3(8) . . ?
C02A C02W C03A 123.3(8) . . ?
C01I C02X N00T 120.5(5) . . ?
C3AA C02X N00T 118.6(7) . . ?
C3AA C02X C01I 120.1(7) . . ?
C03E C02Y C6AA 115.0(10) . . ?
C36 C35 C34 120.2(8) . . ?
C03A C030 C03B 120.4(8) . . ?
C02F C033 C038 119.3(7) . . ?
C22 C23 C24 119.1(8) . . ?
C02A C035 C03B 124.2(9) . . ?
C35 C36 C37 120.8(7) . . ?
C033 C038 C02Q 120.6(7) . . ?
C02W C03A C030 118.9(9) . . ?
C035 C03B C030 116.7(9) . . ?
C02Y C03E C02U 122.9(10) . . ?
C025 C5AA C6AA 120.0(10) . . ?
C02Y C6AA C5AA 123.1(12) . . ?
C02X C3AA C9AA 117.6(10) . . ?
C02X C3AA C1AA 122.1(10) . . ?
C9AA C3AA C1AA 120.0 . . ?
C42 C9AA C3AA 120.0 . . ?
C9AA C42 C47 120.0 . . ?
C8AA C47 C42 120.0 . . ?
C47 C8AA C1AA 120.0 . . ?
C8AA C1AA C3AA 120.0 . . ?
C4AA C2AA C031 120.0 . . ?
C41 C4AA C2AA 120.0 . . ?
C4AA C41 C0AA 120.0 . . ?
C41 C0AA C7AA 120.0 . . ?
C0AA C7AA C031 120.0 . . ?
C2AA C031 C02T 119.5(4) . . ?
C7AA C031 C02T 119.9(4) . . ?
C7AA C031 C2AA 120.0 . . ?

loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
1 0 0 1.703
0 1 0 1.565
0 -1 1 1.852
0 0 1 0.734
1 0 1 1.732
0 1 1 1.596
1 1 1 2.170
0 0 2 1.468
0 1 2 1.930
1 -2 4 4.874
-1 0 7 5.698
-4 -1 8 10.035
1 5 11 9.988

_platon_squeeze_details          
;
TITL mo_2021816_0m_a.res in P-1
CELL   12.1985   13.3130   28.7900     78.15     79.05     84.65
SPGR P-1
# Solvent Accessible Volume =      1205
# Electrons Found in S.A.V. =       244
# Note: Atoms in Void as Cxxx and Qxxx all others
C101 0.125 0.514 0.418 !      10.62 eA-3
C102 0.253 0.453 0.327 !       7.99 eA-3
C103 0.294 0.469 0.337 !       7.18 eA-3
C104 0.361 0.974 0.312 !       6.49 eA-3
C105 0.567 0.059 0.303 !       5.77 eA-3
C106 0.395 0.969 0.289 !       5.04 eA-3
Q107 0.139 0.902 0.056 !       4.41 eA-3
C108 0.808 0.886 0.008 !       4.35 eA-3
Q109 0.361 0.268 0.452 !       3.58 eA-3
Q110 0.660 0.726 0.353 !       3.35 eA-3
C111 0.172 0.447 0.377 !       3.23 eA-3
Q112 0.458 0.699 0.367 !       2.94 eA-3
Q113 0.066 0.965 0.067 !       2.92 eA-3
Q114 0.268 0.271 0.477 !       2.88 eA-3
Q115 0.564 0.663 0.353 !       2.86 eA-3
Q116 0.250 0.191 0.470 !       2.86 eA-3
C117 0.643 0.805 0.375 !       2.74 eA-3
Q118 0.402 0.647 0.373 !       2.71 eA-3
Q119 0.442 0.270 0.417 !       2.67 eA-3
C120 0.504 0.975 0.290 !       2.65 eA-3
C121 0.020 0.744 0.047 !       2.58 eA-3
Q122 0.575 0.690 0.383 !       2.56 eA-3
Q123 0.436 0.213 0.384 !       2.48 eA-3
Q124 0.606 0.488 0.429 !       2.47 eA-3
Q125 0.512 0.641 0.368 !       2.46 eA-3
C126 0.143 0.042 0.016 !       2.38 eA-3
C127 0.533 0.826 0.399 !       2.27 eA-3
C128 0.519 0.758 0.414 !       2.23 eA-3
C129 0.345 0.697 0.407 !       2.21 eA-3
C130 0.408 0.739 0.434 !       2.19 eA-3
Q131 0.642 0.491 0.466 !       2.13 eA-3
C132 0.115 0.693 0.031 !       2.11 eA-3
C133 0.449 0.781 0.390 !       2.09 eA-3
C134 0.103 0.842 0.037 !       2.05 eA-3
C135 0.139 0.991 0.034 !       1.95 eA-3
Q136 0.383 0.252 0.400 !       1.73 eA-3
Q137 0.630 0.387 0.483 !       1.58 eA-3
Q138 0.609 0.370 0.448 !       1.43 eA-3
C139 0.655 0.939 0.321 !       1.35 eA-3
Q140 0.098 0.982 0.328 !       1.25 eA-3
Q141 0.167 0.144 0.139 !       1.19 eA-3
Q142 0.127 0.060 0.392 !       1.15 eA-3
Q143 0.644 0.050 0.081 !       1.09 eA-3
Q144 0.654 0.460 0.034 !       1.05 eA-3
Q145 0.113 0.214 0.168 !       1.00 eA-3
Q146 0.297 0.350 0.001 !       0.98 eA-3
Q147 0.191 0.054 0.158 !       0.92 eA-3
Q148 0.091 0.469 0.173 !       0.92 eA-3
Q149 0.778 0.673 0.202 !       0.91 eA-3
Q150 0.247 0.440 0.212 !       0.91 eA-3
Q151 0.799 0.539 0.165 !       0.89 eA-3
Q152 0.543 0.585 0.280 !       0.87 eA-3
Q153 0.106 0.169 0.312 !       0.85 eA-3
Q154 0.439 0.399 0.219 !       0.84 eA-3
Q155 0.720 0.404 0.504 !       0.79 eA-3
Q156 0.181 0.036 0.210 !       0.76 eA-3
Q157 0.135 0.774 0.141 !       0.76 eA-3
Q158 0.456 0.399 0.170 !       0.75 eA-3
Q159 0.601 0.046 0.343 !       0.75 eA-3
C160 0.316 0.626 0.397 !       0.73 eA-3
C161 0.330 0.594 0.363 !       0.73 eA-3
Q162 0.248 0.799 0.323 !       0.72 eA-3
C163 0.752 0.700 0.330 !       0.70 eA-3
Q164 0.237 0.988 0.140 !       0.69 eA-3
Q165 0.326 0.898 0.305 !       0.69 eA-3
Q166 0.424 0.681 0.224 !       0.69 eA-3
Q167 0.494 0.468 0.138 !       0.68 eA-3
C168 0.373 0.303 0.475 !       0.68 eA-3
Q169 0.629 0.409 0.070 !       0.67 eA-3
Q170 0.827 0.973 0.024 !       0.66 eA-3
Q171 0.375 0.146 0.393 !       0.66 eA-3
Q172 0.390 0.576 0.343 !       0.65 eA-3
Q173 0.095 0.274 0.150 !       0.64 eA-3
Q174 0.717 0.695 0.007 !       0.63 eA-3
C175 0.704 0.895 0.329 !       0.63 eA-3
Q176 0.374 0.628 0.016 !       0.62 eA-3
C177 0.891 0.043 0.008 !       0.62 eA-3
Q178 0.076 0.674 0.247 !       0.61 eA-3
C179 0.527 0.872 0.335 !       0.61 eA-3
Q180 0.143 0.377 0.405 !       0.60 eA-3
Q181 0.204 0.673 0.297 !       0.59 eA-3
C182 0.065 0.960 0.021 !       0.59 eA-3
Q183 0.435 0.438 0.407 !       0.59 eA-3
Q184 0.293 0.122 0.439 !       0.59 eA-3
Q185 0.220 0.616 0.337 !       0.59 eA-3
Q186 0.242 0.315 0.444 !       0.58 eA-3
C187 0.887 0.759 0.026 !       0.58 eA-3
Q188 0.780 0.091 0.403 !       0.58 eA-3
Q189 0.495 0.266 0.029 !       0.58 eA-3
Q190 0.201 0.937 0.235 !       0.58 eA-3
Q191 0.596 0.046 0.461 !       0.58 eA-3
Q192 0.267 0.315 0.083 !       0.58 eA-3
Q193 0.898 0.802 0.260 !       0.58 eA-3
Q194 0.387 0.044 0.310 !       0.57 eA-3
Q195 0.748 0.489 0.486 !       0.57 eA-3
Q196 0.913 0.473 0.251 !       0.56 eA-3
Q197 0.033 0.351 0.032 !       0.56 eA-3
C198 0.018 0.903 0.031 !       0.56 eA-3
Q199 0.909 0.896 0.126 !       0.56 eA-3
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 285 63 ' '
2 0.002 0.500 0.500 904 181 ' '
3 0.246 0.739 0.566 6 0 ' '
4 0.754 0.261 0.434 6 0 ' '

_platon_squeeze_void_probe_radius 1.20

_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_cu_2023069_0m_4
_database_code_depnum_ccdc_archive 'CCDC 2241973'
loop_
_audit_author_name
_audit_author_address
'zhou yu'
;Shanghai Institute of Materia Medica, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2023-02-15 deposited with the CCDC.	2023-04-17 downloaded from the CCDC.
;
_audit_creation_date             2023-01-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H23 N O3'
_chemical_formula_sum            'C38 H23 N O3'
_chemical_formula_weight         541.57
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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                   8.4094(3)
_cell_length_b                   16.0205(6)
_cell_length_c                   22.2191(10)
_cell_angle_alpha                69.889(3)
_cell_angle_beta                 85.532(2)
_cell_angle_gamma                77.428(2)
_cell_volume                     2743.5(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2205
_cell_measurement_temperature    170
_cell_measurement_theta_max      61.139
_cell_measurement_theta_min      3.038
_shelx_estimated_absorpt_T_max   0.987
_shelx_estimated_absorpt_T_min   0.974
_exptl_absorpt_coefficient_mu    0.658
_exptl_absorpt_correction_T_max  0.7834
_exptl_absorpt_correction_T_min  0.5436
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.

Final HKLF 4 output contains 24493 reflections, Rint = 0.0888
 (12205 with I > 3sig(I), Rint = 0.0639)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1128
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_av_unetI/netI     0.1358
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_l_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_number            8732
_diffrn_reflns_point_group_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        63.682
_diffrn_reflns_theta_max         63.682
_diffrn_reflns_theta_min         3.000
_diffrn_ambient_temperature      170
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6154
_reflns_number_total             8732
_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 (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 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         0.321
_refine_diff_density_min         -0.425
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     757
_refine_ls_number_reflns         8732
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1071
_refine_ls_R_factor_gt           0.0738
_refine_ls_restrained_S_all      1.077
_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)+(0.0763P)²+2.8657P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1853
_refine_ls_wR_factor_ref         0.2000
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N1(H1), N2(H2A), C22(H22), C20(H20), C33(H33), C31(H31), C72(H72), C60(H60),
 C23(H23), C76(H76), C21(H21), C10(H10), C44(H44), C35(H35), C59(H59), C61(H61),
  C37(H37), C32(H32), C58(H58), C34(H34), C73(H73), C66(H66), C30(H30),
 C36(H36), C74(H74), C5(H5), C75(H75), C70(H70), C28(H28), C69(H69), C54(H54),
 C29(H29), C2(H2), C67(H67), C3(H3), C13(H13), C42(H42), C4(H4), C68(H68),
 C41(H41), C43(H43), C52(H52), C11(H11), C53(H53), C12(H12), C51(H51)
;
_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
N1 N 0.7374(3) 1.12035(19) 0.65263(13) 0.0299(6) Uani 1 1 d . . . . .
H1 H 0.844047 1.109181 0.648058 0.036 Uiso 1 1 calc R . . . .
O1 O 1.1149(4) 0.72078(19) 0.71948(16) 0.0596(9) Uani 1 1 d . . . . .
N2 N 0.5193(3) 0.38066(19) 0.84604(14) 0.0312(7) Uani 1 1 d . . . . .
H2A H 0.616501 0.392019 0.847322 0.037 Uiso 1 1 calc R . . . .
O3 O 0.9598(4) 0.8575(2) 0.53331(15) 0.0617(9) Uani 1 1 d . . . . .
O4 O 0.5335(4) 0.78714(19) 0.80642(16) 0.0597(8) Uani 1 1 d . . . . .
O6 O 0.2864(5) 0.6631(2) 0.96878(15) 0.0617(9) Uani 1 1 d . . . . .
C8 C 0.7655(4) 0.9609(2) 0.68199(17) 0.0318(8) Uani 1 1 d . . . . .
O2 O 1.1080(5) 0.7403(2) 0.60220(18) 0.0739(11) Uani 1 1 d . . . . .
C7 C 0.8213(4) 0.9301(3) 0.63137(18) 0.0342(8) Uani 1 1 d . . . . .
C71 C 0.3399(4) 0.1736(2) 0.87958(15) 0.0264(7) Uani 1 1 d . . . . .
C9 C 0.8225(4) 0.9091(2) 0.74595(17) 0.0312(8) Uani 1 1 d . . . . .
C38 C 0.4011(4) 1.3274(2) 0.62738(16) 0.0279(7) Uani 1 1 d . . . . .
C57 C 0.2321(4) 0.4338(2) 0.82455(15) 0.0269(7) Uani 1 1 d . . . . .
O5 O 0.4015(5) 0.7757(2) 0.91417(18) 0.0728(10) Uani 1 1 d . . . . .
C62 C 0.2120(4) 0.3433(2) 0.83738(15) 0.0268(7) Uani 1 1 d . . . . .
C26 C 0.6538(4) 1.2075(2) 0.63970(15) 0.0277(7) Uani 1 1 d . . . . .
C18 C 0.6598(4) 1.0531(2) 0.67187(16) 0.0283(7) Uani 1 1 d . . . . .
C22 C 0.1477(4) 1.1007(3) 0.69230(17) 0.0368(9) Uani 1 1 d . . . . .
H22 H 0.032178 1.111721 0.695241 0.044 Uiso 1 1 calc R . . . .
C25 C 0.4860(4) 1.2307(2) 0.64497(15) 0.0281(7) Uani 1 1 d . . . . .
C63 C 0.3521(4) 0.2718(2) 0.85673(15) 0.0290(7) Uani 1 1 d . . . . .
C16 C 0.9415(5) 0.8460(3) 0.64474(19) 0.0393(9) Uani 1 1 d . . . . .
C65 C 0.6557(4) 0.2244(2) 0.87157(17) 0.0305(8) Uani 1 1 d . . . . .
C20 C 0.4035(4) 0.9939(2) 0.70385(16) 0.0319(8) Uani 1 1 d . . . . .
H20 H 0.463389 0.933173 0.715112 0.038 Uiso 1 1 calc R . . . .
C33 C 0.4066(4) 1.3864(2) 0.56492(17) 0.0322(8) Uani 1 1 d . . . . .
H33 H 0.457262 1.363781 0.532314 0.039 Uiso 1 1 calc R . . . .
C19 C 0.4873(4) 1.0672(2) 0.68128(15) 0.0296(7) Uani 1 1 d . . . . .
C46 C 0.4198(4) 0.5375(2) 0.82864(17) 0.0305(8) Uani 1 1 d . . . . .
C6 C 0.7708(5) 0.9770(3) 0.56385(18) 0.0373(9) Uani 1 1 d . . . . .
C31 C 0.9649(5) 1.3381(3) 0.54386(19) 0.0455(10) Uani 1 1 d . . . . .
H31 H 1.034429 1.338170 0.508036 0.055 Uiso 1 1 calc R . . . .
C24 C 0.3980(4) 1.1577(2) 0.66642(15) 0.0274(7) Uani 1 1 d . . . . .
C72 C 0.3243(5) 0.1292(3) 0.94480(17) 0.0369(8) Uani 1 1 d . . . . .
H72 H 0.312372 0.162424 0.973544 0.044 Uiso 1 1 calc R . . . .
C60 C -0.0710(4) 0.4000(3) 0.80874(18) 0.0358(8) Uani 1 1 d . . . . .
H60 H -0.174501 0.389137 0.802984 0.043 Uiso 1 1 calc R . . . .
C23 C 0.2250(4) 1.1722(3) 0.67158(16) 0.0316(8) Uani 1 1 d . . . . .
H23 H 0.162685 1.232448 0.660453 0.038 Uiso 1 1 calc R . . . .
C47 C 0.3874(4) 0.5713(3) 0.87841(18) 0.0357(9) Uani 1 1 d . . . . .
C56 C 0.3895(4) 0.4472(2) 0.83343(16) 0.0298(7) Uani 1 1 d . . . . .
C45 C 0.4910(4) 0.5887(2) 0.76980(17) 0.0321(8) Uani 1 1 d . . . . .
C76 C 0.3571(5) 0.1233(3) 0.83917(18) 0.0387(9) Uani 1 1 d . . . . .
H76 H 0.365728 0.152474 0.794259 0.046 Uiso 1 1 calc R . . . .
C21 C 0.2374(4) 1.0104(3) 0.70945(17) 0.0355(8) Uani 1 1 d . . . . .
H21 H 0.182320 0.961158 0.724854 0.043 Uiso 1 1 calc R . . . .
C10 C 0.7656(5) 0.9388(3) 0.79794(18) 0.0400(9) Uani 1 1 d . . . . .
H10 H 0.686820 0.993640 0.790739 0.048 Uiso 1 1 calc R . . . .
C44 C 0.5220(5) 0.5565(3) 0.71724(19) 0.0422(9) Uani 1 1 d . . . . .
H44 H 0.494682 0.500592 0.720519 0.051 Uiso 1 1 calc R . . . .
C35 C 0.2618(5) 1.5117(3) 0.5962(2) 0.0402(9) Uani 1 1 d . . . . .
H35 H 0.216137 1.574611 0.585728 0.048 Uiso 1 1 calc R . . . .
C59 C -0.0515(4) 0.4908(3) 0.79537(17) 0.0342(8) Uani 1 1 d . . . . .
H59 H -0.141621 0.539964 0.780757 0.041 Uiso 1 1 calc R . . . .
C61 C 0.0562(4) 0.3288(2) 0.82959(17) 0.0322(8) Uani 1 1 d . . . . .
H61 H 0.040365 0.268664 0.839024 0.039 Uiso 1 1 calc R . . . .
C37 C 0.3206(4) 1.3618(2) 0.67373(17) 0.0341(8) Uani 1 1 d . . . . .
H37 H 0.313118 1.322089 0.716438 0.041 Uiso 1 1 calc R . . . .
C32 C 0.8630(4) 1.2759(3) 0.56542(18) 0.0369(8) Uani 1 1 d . . . . .
H32 H 0.864023 1.233098 0.544518 0.044 Uiso 1 1 calc R . . . .
C58 C 0.0956(4) 0.5070(2) 0.80349(16) 0.0294(7) Uani 1 1 d . . . . .
H58 H 0.107739 0.567602 0.795099 0.035 Uiso 1 1 calc R . . . .
C34 C 0.3385(4) 1.4779(2) 0.54990(18) 0.0361(9) Uani 1 1 d . . . . .
H34 H 0.344821 1.517892 0.507186 0.043 Uiso 1 1 calc R . . . .
C64 C 0.5010(4) 0.2939(2) 0.85706(15) 0.0285(7) Uani 1 1 d . . . . .
C73 C 0.3261(5) 0.0369(3) 0.96851(19) 0.0435(10) Uani 1 1 d . . . . .
H73 H 0.311661 0.007836 1.013120 0.052 Uiso 1 1 calc R . . . .
C66 C 0.7376(5) 0.2052(3) 0.92819(19) 0.0440(10) Uani 1 1 d . . . . .
H66 H 0.696327 0.236898 0.957074 0.053 Uiso 1 1 calc R . . . .
C27 C 0.7598(4) 1.2761(2) 0.61728(16) 0.0300(8) Uani 1 1 d . . . . .
C30 C 0.9649(5) 1.3993(3) 0.5744(2) 0.0477(11) Uani 1 1 d . . . . .
H30 H 1.033456 1.442266 0.559238 0.057 Uiso 1 1 calc R . . . .
C39 C 0.5316(4) 0.6715(2) 0.76333(19) 0.0379(9) Uani 1 1 d . . . . .
C36 C 0.2517(5) 1.4528(3) 0.65840(19) 0.0396(9) Uani 1 1 d . . . . .
H36 H 0.197192 1.475279 0.690486 0.047 Uiso 1 1 calc R . . . .
C74 C 0.3487(4) -0.0131(2) 0.92762(19) 0.0373(9) Uani 1 1 d . . . . .
H74 H 0.355018 -0.076854 0.943991 0.045 Uiso 1 1 calc R . . . .
C48 C 0.4215(5) 0.6594(2) 0.86970(19) 0.0387(9) Uani 1 1 d . . . . .
C5 C 0.6557(5) 1.0571(3) 0.53874(19) 0.0444(10) Uani 1 1 d . . . . .
H5 H 0.597444 1.085402 0.567337 0.053 Uiso 1 1 calc R . . . .
C75 C 0.3619(5) 0.0307(3) 0.8632(2) 0.0413(9) Uani 1 1 d . . . . .
H75 H 0.374434 -0.002790 0.834594 0.050 Uiso 1 1 calc R . . . .
C70 C 0.7199(5) 0.1791(3) 0.8294(2) 0.0446(10) Uani 1 1 d . . . . .
H70 H 0.665546 0.192195 0.790281 0.053 Uiso 1 1 calc R . . . .
C1 C 0.8466(6) 0.9389(3) 0.5178(2) 0.0499(10) Uani 1 1 d . . . . .
C28 C 0.7618(4) 1.3379(3) 0.64830(19) 0.0386(9) Uani 1 1 d . . . . .
H28 H 0.692249 1.338657 0.684003 0.046 Uiso 1 1 calc R . . . .
C14 C 0.9393(5) 0.8273(3) 0.75868(19) 0.0390(9) Uani 1 1 d . . . . .
C17 C 1.0087(6) 0.8104(3) 0.5938(2) 0.0533(11) Uani 1 1 d . . . . .
C15 C 0.9999(5) 0.7968(3) 0.7064(2) 0.0408(9) Uani 1 1 d . . . . .
C69 C 0.8632(5) 0.1146(3) 0.8442(3) 0.0605(13) Uani 1 1 d . . . . .
H69 H 0.907631 0.084178 0.814945 0.073 Uiso 1 1 calc R . . . .
C54 C 0.3077(5) 0.4337(3) 0.96699(18) 0.0407(9) Uani 1 1 d . . . . .
H54 H 0.346854 0.395434 0.942235 0.049 Uiso 1 1 calc R . . . .
C29 C 0.8666(5) 1.3988(3) 0.6266(2) 0.0473(10) Uani 1 1 d . . . . .
H29 H 0.869806 1.440320 0.648254 0.057 Uiso 1 1 calc R . . . .
C40 C 0.4953(5) 0.7069(3) 0.8145(2) 0.0426(10) Uani 1 1 d . . . . .
C49 C 0.3734(6) 0.7026(3) 0.9180(2) 0.0513(11) Uani 1 1 d . . . . .
C2 C 0.8143(7) 0.9787(4) 0.4522(2) 0.0582(12) Uani 1 1 d . . . . .
H2 H 0.869241 0.950552 0.422953 0.070 Uiso 1 1 calc R . . . .
C67 C 0.8800(5) 0.1394(3) 0.9423(2) 0.0561(13) Uani 1 1 d . . . . .
H67 H 0.935426 0.125628 0.981295 0.067 Uiso 1 1 calc R . . . .
C3 C 0.7027(6) 1.0585(4) 0.4305(2) 0.0577(12) Uani 1 1 d . . . . .
H3 H 0.680834 1.086975 0.385965 0.069 Uiso 1 1 calc R . . . .
C55 C 0.3215(4) 0.5248(2) 0.94161(17) 0.0334(8) Uani 1 1 d . . . . .
C13 C 0.9940(5) 0.7784(3) 0.8220(2) 0.0477(10) Uani 1 1 d . . . . .
H13 H 1.072598 0.723319 0.830249 0.057 Uiso 1 1 calc R . . . .
C42 C 0.6349(6) 0.6868(3) 0.6574(2) 0.0548(12) Uani 1 1 d . . . . .
H42 H 0.685421 0.719221 0.619366 0.066 Uiso 1 1 calc R . . . .
C4 C 0.6228(6) 1.0968(3) 0.4739(2) 0.0523(11) Uani 1 1 d . . . . .
H4 H 0.543569 1.151597 0.459079 0.063 Uiso 1 1 calc R . . . .
C68 C 0.9413(5) 0.0944(3) 0.9007(3) 0.0649(15) Uani 1 1 d . . . . .
H68 H 1.038342 0.049077 0.911028 0.078 Uiso 1 1 calc R . . . .
C41 C 0.6069(5) 0.7196(3) 0.7060(2) 0.0478(10) Uani 1 1 d . . . . .
H41 H 0.637176 0.774985 0.702209 0.057 Uiso 1 1 calc R . . . .
C43 C 0.5907(5) 0.6047(3) 0.6617(2) 0.0506(10) Uani 1 1 d . . . . .
H43 H 0.608431 0.583130 0.626394 0.061 Uiso 1 1 calc R . . . .
C52 C 0.1851(6) 0.4497(4) 1.0634(2) 0.0601(13) Uani 1 1 d . . . . .
H52 H 0.135669 0.424515 1.103697 0.072 Uiso 1 1 calc R . . . .
C11 C 0.8226(6) 0.8895(3) 0.8592(2) 0.0499(10) Uani 1 1 d . . . . .
H11 H 0.783712 0.911051 0.893525 0.060 Uiso 1 1 calc R . . . .
C50 C 0.2692(5) 0.5735(3) 0.9833(2) 0.0476(10) Uani 1 1 d . . . . .
C53 C 0.2402(6) 0.3971(3) 1.0258(2) 0.0520(11) Uani 1 1 d . . . . .
H53 H 0.231717 0.335110 1.040596 0.062 Uiso 1 1 calc R . . . .
C12 C 0.9372(6) 0.8080(3) 0.8711(2) 0.0515(11) Uani 1 1 d . . . . .
H12 H 0.974742 0.773713 0.913464 0.062 Uiso 1 1 calc R . . . .
C51 C 0.2010(6) 0.5383(3) 1.0432(2) 0.0585(12) Uani 1 1 d . . . . .
H51 H 0.166306 0.574762 1.069453 0.070 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
N1 H1 0.8800 . ?
N1 C26 1.362(5) . ?
N1 C18 1.311(5) . ?
O1 C15 1.338(5) . ?
N2 H2A 0.8800 . ?
N2 C56 1.320(5) . ?
N2 C64 1.367(5) . ?
O3 C1 1.389(6) . ?
O3 C17 1.342(6) . ?
O4 C40 1.342(5) . ?
O6 C49 1.339(6) . ?
O6 C50 1.395(6) . ?
C8 C7 1.388(5) . ?
C8 C9 1.435(5) . ?
C8 C18 1.501(5) . ?
O2 C17 1.210(6) . ?
C7 C16 1.450(6) . ?
C7 C6 1.477(5) . ?
C71 C63 1.501(5) . ?
C71 C72 1.388(5) . ?
C71 C76 1.380(5) . ?
C9 C10 1.408(6) . ?
C9 C14 1.411(5) . ?
C38 C25 1.485(5) . ?
C38 C33 1.388(5) . ?
C38 C37 1.394(5) . ?
C57 C62 1.424(5) . ?
C57 C56 1.424(5) . ?
C57 C58 1.426(5) . ?
O5 C49 1.217(6) . ?
C62 C63 1.428(5) . ?
C62 C61 1.413(5) . ?
C26 C25 1.386(5) . ?
C26 C27 1.495(5) . ?
C18 C19 1.429(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.365(5) . ?
C22 C21 1.413(6) . ?
C25 C24 1.443(5) . ?
C63 C64 1.374(5) . ?
C16 C17 1.459(6) . ?
C16 C15 1.391(6) . ?
C65 C64 1.492(5) . ?
C65 C66 1.389(6) . ?
C65 C70 1.384(6) . ?
C20 H20 0.9500 . ?
C20 C19 1.423(5) . ?
C20 C21 1.368(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.385(5) . ?
C19 C24 1.418(5) . ?
C46 C47 1.376(5) . ?
C46 C56 1.490(5) . ?
C46 C45 1.448(5) . ?
C6 C5 1.395(6) . ?
C6 C1 1.409(6) . ?
C31 H31 0.9500 . ?
C31 C32 1.392(6) . ?
C31 C30 1.370(7) . ?
C24 C23 1.424(5) . ?
C72 H72 0.9500 . ?
C72 C73 1.385(6) . ?
C60 H60 0.9500 . ?
C60 C59 1.425(5) . ?
C60 C61 1.358(5) . ?
C23 H23 0.9500 . ?
C47 C48 1.445(6) . ?
C47 C55 1.474(5) . ?
C45 C44 1.417(6) . ?
C45 C39 1.397(5) . ?
C76 H76 0.9500 . ?
C76 C75 1.385(6) . ?
C21 H21 0.9500 . ?
C10 H10 0.9500 . ?
C10 C11 1.379(6) . ?
C44 H44 0.9500 . ?
C44 C43 1.372(6) . ?
C35 H35 0.9500 . ?
C35 C34 1.376(6) . ?
C35 C36 1.388(6) . ?
C59 H59 0.9500 . ?
C59 C58 1.355(5) . ?
C61 H61 0.9500 . ?
C37 H37 0.9500 . ?
C37 C36 1.377(5) . ?
C32 H32 0.9500 . ?
C32 C27 1.388(5) . ?
C58 H58 0.9500 . ?
C34 H34 0.9500 . ?
C73 H73 0.9500 . ?
C73 C74 1.382(6) . ?
C66 H66 0.9500 . ?
C66 C67 1.388(6) . ?
C27 C28 1.391(6) . ?
C30 H30 0.9500 . ?
C30 C29 1.371(7) . ?
C39 C40 1.422(6) . ?
C39 C41 1.425(6) . ?
C36 H36 0.9500 . ?
C74 H74 0.9500 . ?
C74 C75 1.368(6) . ?
C48 C40 1.383(6) . ?
C48 C49 1.455(6) . ?
C5 H5 0.9500 . ?
C5 C4 1.384(6) . ?
C75 H75 0.9500 . ?
C70 H70 0.9500 . ?
C70 C69 1.383(6) . ?
C1 C2 1.397(7) . ?
C28 H28 0.9500 . ?
C28 C29 1.395(6) . ?
C14 C15 1.426(6) . ?
C14 C13 1.411(6) . ?
C69 H69 0.9500 . ?
C69 C68 1.367(8) . ?
C54 H54 0.9500 . ?
C54 C55 1.401(6) . ?
C54 C53 1.370(6) . ?
C29 H29 0.9500 . ?
C2 H2 0.9500 . ?
C2 C3 1.368(7) . ?
C67 H67 0.9500 . ?
C67 C68 1.364(8) . ?
C3 H3 0.9500 . ?
C3 C4 1.373(7) . ?
C55 C50 1.393(6) . ?
C13 H13 0.9500 . ?
C13 C12 1.348(7) . ?
C42 H42 0.9500 . ?
C42 C41 1.340(7) . ?
C42 C43 1.413(7) . ?
C4 H4 0.9500 . ?
C68 H68 0.9500 . ?
C41 H41 0.9500 . ?
C43 H43 0.9500 . ?
C52 H52 0.9500 . ?
C52 C53 1.370(7) . ?
C52 C51 1.367(7) . ?
C11 H11 0.9500 . ?
C11 C12 1.400(7) . ?
C50 C51 1.387(7) . ?
C53 H53 0.9500 . ?
C12 H12 0.9500 . ?
C51 H51 0.9500 . ?

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
C26 N1 H1 119.9 . . ?
C18 N1 H1 119.9 . . ?
C18 N1 C26 120.2(3) . . ?
C56 N2 H2A 120.4 . . ?
C56 N2 C64 119.2(3) . . ?
C64 N2 H2A 120.4 . . ?
C17 O3 C1 121.9(3) . . ?
C49 O6 C50 121.2(3) . . ?
C7 C8 C9 120.5(3) . . ?
C7 C8 C18 122.2(3) . . ?
C9 C8 C18 117.0(3) . . ?
C8 C7 C16 118.2(3) . . ?
C8 C7 C6 125.3(3) . . ?
C16 C7 C6 116.4(3) . . ?
C72 C71 C63 118.8(3) . . ?
C76 C71 C63 122.8(3) . . ?
C76 C71 C72 118.1(3) . . ?
C10 C9 C8 121.2(3) . . ?
C10 C9 C14 117.8(3) . . ?
C14 C9 C8 121.0(3) . . ?
C33 C38 C25 120.6(3) . . ?
C33 C38 C37 118.5(3) . . ?
C37 C38 C25 120.8(3) . . ?
C62 C57 C56 118.1(3) . . ?
C62 C57 C58 119.2(3) . . ?
C56 C57 C58 122.7(3) . . ?
C57 C62 C63 117.8(3) . . ?
C61 C62 C57 118.8(3) . . ?
C61 C62 C63 123.4(3) . . ?
N1 C26 C25 123.4(3) . . ?
N1 C26 C27 113.5(3) . . ?
C25 C26 C27 123.1(3) . . ?
N1 C18 C8 114.8(3) . . ?
N1 C18 C19 122.2(3) . . ?
C19 C18 C8 123.0(3) . . ?
C23 C22 H22 119.6 . . ?
C23 C22 C21 120.8(3) . . ?
C21 C22 H22 119.6 . . ?
C26 C25 C38 120.8(3) . . ?
C26 C25 C24 117.3(3) . . ?
C24 C25 C38 121.9(3) . . ?
C62 C63 C71 121.9(3) . . ?
C64 C63 C71 119.4(3) . . ?
C64 C63 C62 118.7(3) . . ?
C7 C16 C17 121.4(4) . . ?
C15 C16 C7 121.5(4) . . ?
C15 C16 C17 117.1(4) . . ?
C66 C65 C64 119.5(3) . . ?
C70 C65 C64 121.2(3) . . ?
C70 C65 C66 119.4(4) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 H20 119.8 . . ?
C21 C20 C19 120.5(3) . . ?
C38 C33 H33 119.8 . . ?
C34 C33 C38 120.4(3) . . ?
C34 C33 H33 119.8 . . ?
C20 C19 C18 122.2(3) . . ?
C24 C19 C18 118.2(3) . . ?
C24 C19 C20 119.6(3) . . ?
C47 C46 C56 122.3(3) . . ?
C47 C46 C45 119.9(3) . . ?
C45 C46 C56 117.7(3) . . ?
C5 C6 C7 127.7(4) . . ?
C5 C6 C1 114.3(4) . . ?
C1 C6 C7 118.0(4) . . ?
C32 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
C30 C31 C32 119.9(4) . . ?
C19 C24 C25 118.6(3) . . ?
C19 C24 C23 118.3(3) . . ?
C23 C24 C25 123.1(3) . . ?
C71 C72 H72 119.6 . . ?
C73 C72 C71 120.8(4) . . ?
C73 C72 H72 119.6 . . ?
C59 C60 H60 119.5 . . ?
C61 C60 H60 119.5 . . ?
C61 C60 C59 120.9(3) . . ?
C22 C23 C24 120.8(3) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 H23 119.6 . . ?
C46 C47 C48 118.6(3) . . ?
C46 C47 C55 125.6(3) . . ?
C48 C47 C55 115.8(3) . . ?
N2 C56 C57 122.5(3) . . ?
N2 C56 C46 115.1(3) . . ?
C57 C56 C46 122.4(3) . . ?
C44 C45 C46 121.1(3) . . ?
C39 C45 C46 120.8(3) . . ?
C39 C45 C44 118.1(3) . . ?
C71 C76 H76 119.5 . . ?
C71 C76 C75 120.9(4) . . ?
C75 C76 H76 119.5 . . ?
C22 C21 H21 120.0 . . ?
C20 C21 C22 120.0(3) . . ?
C20 C21 H21 120.0 . . ?
C9 C10 H10 119.5 . . ?
C11 C10 C9 121.0(4) . . ?
C11 C10 H10 119.5 . . ?
C45 C44 H44 119.5 . . ?
C43 C44 C45 121.1(4) . . ?
C43 C44 H44 119.5 . . ?
C34 C35 H35 120.3 . . ?
C34 C35 C36 119.3(4) . . ?
C36 C35 H35 120.3 . . ?
C60 C59 H59 120.0 . . ?
C58 C59 C60 120.0(3) . . ?
C58 C59 H59 120.0 . . ?
C62 C61 H61 119.7 . . ?
C60 C61 C62 120.6(3) . . ?
C60 C61 H61 119.7 . . ?
C38 C37 H37 119.6 . . ?
C36 C37 C38 120.8(3) . . ?
C36 C37 H37 119.6 . . ?
C31 C32 H32 119.8 . . ?
C27 C32 C31 120.4(4) . . ?
C27 C32 H32 119.8 . . ?
C57 C58 H58 119.8 . . ?
C59 C58 C57 120.4(3) . . ?
C59 C58 H58 119.8 . . ?
C33 C34 H34 119.7 . . ?
C35 C34 C33 120.7(3) . . ?
C35 C34 H34 119.7 . . ?
N2 C64 C63 123.0(3) . . ?
N2 C64 C65 114.4(3) . . ?
C63 C64 C65 122.5(3) . . ?
C72 C73 H73 119.8 . . ?
C74 C73 C72 120.4(4) . . ?
C74 C73 H73 119.8 . . ?
C65 C66 H66 120.2 . . ?
C67 C66 C65 119.5(4) . . ?
C67 C66 H66 120.2 . . ?
C32 C27 C26 118.9(3) . . ?
C32 C27 C28 119.3(3) . . ?
C28 C27 C26 121.8(3) . . ?
C31 C30 H30 119.8 . . ?
C31 C30 C29 120.4(4) . . ?
C29 C30 H30 119.8 . . ?
C45 C39 C40 118.9(3) . . ?
C45 C39 C41 120.2(4) . . ?
C40 C39 C41 120.8(4) . . ?
C35 C36 H36 119.9 . . ?
C37 C36 C35 120.2(4) . . ?
C37 C36 H36 119.9 . . ?
C73 C74 H74 120.5 . . ?
C75 C74 C73 118.9(4) . . ?
C75 C74 H74 120.5 . . ?
C47 C48 C49 120.8(4) . . ?
C40 C48 C47 121.5(4) . . ?
C40 C48 C49 117.6(4) . . ?
C6 C5 H5 118.7 . . ?
C4 C5 C6 122.6(4) . . ?
C4 C5 H5 118.7 . . ?
C76 C75 H75 119.6 . . ?
C74 C75 C76 120.8(4) . . ?
C74 C75 H75 119.6 . . ?
C65 C70 H70 120.0 . . ?
C69 C70 C65 119.9(4) . . ?
C69 C70 H70 120.0 . . ?
O3 C1 C6 123.2(4) . . ?
O3 C1 C2 113.4(4) . . ?
C2 C1 C6 123.4(4) . . ?
C27 C28 H28 120.2 . . ?
C27 C28 C29 119.5(4) . . ?
C29 C28 H28 120.2 . . ?
C9 C14 C15 118.5(3) . . ?
C13 C14 C9 119.7(4) . . ?
C13 C14 C15 121.8(4) . . ?
O3 C17 C16 119.0(4) . . ?
O2 C17 O3 116.7(4) . . ?
O2 C17 C16 124.3(4) . . ?
O1 C15 C16 122.4(4) . . ?
O1 C15 C14 117.3(4) . . ?
C16 C15 C14 120.3(3) . . ?
C70 C69 H69 119.7 . . ?
C68 C69 C70 120.5(5) . . ?
C68 C69 H69 119.7 . . ?
C55 C54 H54 118.5 . . ?
C53 C54 H54 118.5 . . ?
C53 C54 C55 123.1(4) . . ?
C30 C29 C28 120.5(4) . . ?
C30 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
O4 C40 C39 117.5(4) . . ?
O4 C40 C48 122.5(4) . . ?
C48 C40 C39 120.0(4) . . ?
O6 C49 C48 119.2(4) . . ?
O5 C49 O6 116.7(4) . . ?
O5 C49 C48 124.0(4) . . ?
C1 C2 H2 120.3 . . ?
C3 C2 C1 119.4(4) . . ?
C3 C2 H2 120.3 . . ?
C66 C67 H67 119.7 . . ?
C68 C67 C66 120.6(5) . . ?
C68 C67 H67 119.7 . . ?
C2 C3 H3 120.4 . . ?
C2 C3 C4 119.2(4) . . ?
C4 C3 H3 120.4 . . ?
C54 C55 C47 127.3(3) . . ?
C50 C55 C47 118.9(4) . . ?
C50 C55 C54 113.8(4) . . ?
C14 C13 H13 119.2 . . ?
C12 C13 C14 121.5(4) . . ?
C12 C13 H13 119.2 . . ?
C41 C42 H42 119.4 . . ?
C41 C42 C43 121.2(4) . . ?
C43 C42 H42 119.4 . . ?
C5 C4 H4 119.5 . . ?
C3 C4 C5 121.1(5) . . ?
C3 C4 H4 119.5 . . ?
C69 C68 H68 120.0 . . ?
C67 C68 C69 120.0(4) . . ?
C67 C68 H68 120.0 . . ?
C39 C41 H41 120.0 . . ?
C42 C41 C39 120.0(4) . . ?
C42 C41 H41 120.0 . . ?
C44 C43 C42 119.4(4) . . ?
C44 C43 H43 120.3 . . ?
C42 C43 H43 120.3 . . ?
C53 C52 H52 119.9 . . ?
C51 C52 H52 119.9 . . ?
C51 C52 C53 120.1(4) . . ?
C10 C11 H11 119.7 . . ?
C10 C11 C12 120.6(4) . . ?
C12 C11 H11 119.7 . . ?
C55 C50 O6 122.2(4) . . ?
C51 C50 O6 113.4(4) . . ?
C51 C50 C55 124.3(4) . . ?
C54 C53 H53 119.9 . . ?
C52 C53 C54 120.2(5) . . ?
C52 C53 H53 119.9 . . ?
C13 C12 C11 119.5(4) . . ?
C13 C12 H12 120.3 . . ?
C11 C12 H12 120.3 . . ?
C52 C51 C50 118.4(4) . . ?
C52 C51 H51 120.8 . . ?
C50 C51 H51 120.8 . . ?

_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_2023468_0m
_database_code_depnum_ccdc_archive 'CCDC 2254060'
loop_
_audit_author_name
_audit_author_address
'zhou yu'
;Shanghai Institute of Materia Medica, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2023-04-05 deposited with the CCDC.	2023-04-17 downloaded from the CCDC.
;
_audit_creation_date             2023-03-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C H2 Cl2, C28 H19 N O3'
_chemical_formula_sum            'C29 H21 Cl2 N O3'
_chemical_formula_weight         502.37
_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'
Cl Cl 0.1484 0.1585 '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                   9.501(4)
_cell_length_b                   10.350(8)
_cell_length_c                   12.608(7)
_cell_angle_alpha                69.54(2)
_cell_angle_beta                 78.40(2)
_cell_angle_gamma                76.82(2)
_cell_volume                     1120.9(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1679
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.10
_cell_measurement_theta_min      2.29
_shelx_estimated_absorpt_T_max   0.987
_shelx_estimated_absorpt_T_min   0.953
_exptl_absorpt_coefficient_mu    0.325
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6142
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0925 before and 0.0762 after correction. The Ratio of minimum to maximum transmission is 0.8240. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1079
_diffrn_reflns_av_unetI/netI     0.1438
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12903
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.771
_diffrn_reflns_theta_min         2.132
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2365
_reflns_number_total             4614
_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 (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 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         0.361
_refine_diff_density_min         -0.493
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         4614
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1690
_refine_ls_R_factor_gt           0.0750
_refine_ls_restrained_S_all      1.015
_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)+(0.0648P)²+0.6439P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1455
_refine_ls_wR_factor_ref         0.1917
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C29(H29A,H29B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C12(H12), C21(H21), C4(H4), C3(H3), C15(H15), C5(H5), C13(H13),
 C22(H22), C14(H14), C24(H24), C25(H25), C23(H23)
2.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C18(H18A,H18B,H18C)
;
_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
Cl1 Cl 0.34846(15) 0.94691(16) 0.75247(12) 0.0503(4) Uani 1 1 d . . . . .
Cl2 Cl 0.08886(14) 0.88621(15) 0.91636(13) 0.0486(4) Uani 1 1 d . . . . .
O1 O 0.0262(3) 0.6850(3) 0.5473(3) 0.0274(7) Uani 1 1 d . . . . .
O2 O 0.0848(3) 0.6784(3) 0.7088(3) 0.0302(8) Uani 1 1 d . . . . .
O3 O 0.3769(3) 0.5560(3) 0.7438(3) 0.0274(7) Uani 1 1 d . . . . .
N1 N 0.4333(4) 0.3520(4) 0.6985(3) 0.0230(8) Uani 1 1 d . . . . .
C19 C 0.4844(5) 0.2726(5) 0.8062(4) 0.0254(10) Uani 1 1 d . . . . .
C28 C 0.1225(4) 0.6373(5) 0.6270(4) 0.0225(10) Uani 1 1 d . . . . .
C9 C 0.3735(4) 0.3551(4) 0.5194(4) 0.0224(10) Uani 1 1 d . . . . .
C27 C 0.2504(4) 0.5363(4) 0.6067(4) 0.0215(10) Uani 1 1 d . . . . .
C6 C 0.1846(4) 0.5600(5) 0.4237(4) 0.0240(10) Uani 1 1 d . . . . .
C7 C 0.2700(4) 0.4791(5) 0.5179(4) 0.0230(10) Uani 1 1 d . . . . .
C8 C 0.3668(5) 0.2725(5) 0.4426(4) 0.0259(10) Uani 1 1 d . . . . .
H8A H 0.266954 0.289865 0.425067 0.039 Uiso 1 1 calc GR . . . .
H8B H 0.396268 0.172372 0.481598 0.039 Uiso 1 1 calc GR . . . .
H8C H 0.432961 0.301840 0.371533 0.039 Uiso 1 1 calc GR . . . .
C17 C 0.5895(5) 0.1576(5) 0.8137(4) 0.0275(11) Uani 1 1 d . . . . .
C26 C 0.3534(4) 0.4902(5) 0.6874(4) 0.0232(10) Uani 1 1 d . . . . .
C2 C -0.0204(5) 0.7461(5) 0.3592(4) 0.0279(11) Uani 1 1 d . . . . .
H2 H -0.102358 0.811525 0.376036 0.033 Uiso 1 1 calc R . . . .
C11 C 0.5872(4) 0.1860(4) 0.6102(4) 0.0230(10) Uani 1 1 d . . . . .
C12 C 0.6566(5) 0.1519(5) 0.5111(4) 0.0283(11) Uani 1 1 d . . . . .
H12 H 0.619247 0.200330 0.440556 0.034 Uiso 1 1 calc R . . . .
C21 C 0.4717(6) 0.3378(5) 0.9820(4) 0.0393(13) Uani 1 1 d . . . . .
H21 H 0.573259 0.340503 0.965028 0.047 Uiso 1 1 calc R . . . .
C18 C 0.6466(5) 0.0670(5) 0.9247(4) 0.0390(13) Uani 1 1 d . . . . .
H18A H 0.746177 0.080442 0.922181 0.059 Uiso 1 1 calc GR . . . .
H18B H 0.646814 -0.031553 0.935610 0.059 Uiso 1 1 calc GR . . . .
H18C H 0.583749 0.093424 0.988316 0.059 Uiso 1 1 calc GR . . . .
C4 C 0.1347(5) 0.6405(5) 0.2269(4) 0.0317(11) Uani 1 1 d . . . . .
H4 H 0.159543 0.634934 0.151562 0.038 Uiso 1 1 calc R . . . .
C10 C 0.4607(4) 0.2985(4) 0.6069(4) 0.0234(10) Uani 1 1 d . . . . .
C1 C 0.0642(4) 0.6626(5) 0.4429(4) 0.0243(10) Uani 1 1 d . . . . .
C16 C 0.6508(5) 0.1185(5) 0.7125(4) 0.0258(10) Uani 1 1 d . . . . .
C3 C 0.0137(5) 0.7347(5) 0.2521(4) 0.0321(12) Uani 1 1 d . . . . .
H3 H -0.045473 0.791367 0.194516 0.039 Uiso 1 1 calc R . . . .
C15 C 0.7716(5) 0.0098(5) 0.7134(5) 0.0345(12) Uani 1 1 d . . . . .
H15 H 0.811360 -0.040179 0.782751 0.041 Uiso 1 1 calc R . . . .
C5 C 0.2193(5) 0.5546(5) 0.3112(4) 0.0276(11) Uani 1 1 d . . . . .
H5 H 0.302018 0.491064 0.292735 0.033 Uiso 1 1 calc R . . . .
C20 C 0.4012(5) 0.3124(5) 0.9064(4) 0.0295(11) Uani 1 1 d . . . . .
C13 C 0.7787(4) 0.0484(5) 0.5160(4) 0.0289(11) Uani 1 1 d . . . . .
H13 H 0.825706 0.028260 0.448162 0.035 Uiso 1 1 calc R . . . .
C22 C 0.3925(6) 0.3598(6) 1.0843(4) 0.0446(14) Uani 1 1 d . . . . .
H22 H 0.441345 0.374079 1.137004 0.053 Uiso 1 1 calc R . . . .
C14 C 0.8330(5) -0.0259(5) 0.6176(5) 0.0352(12) Uani 1 1 d . . . . .
H14 H 0.912588 -0.101238 0.621027 0.042 Uiso 1 1 calc R . . . .
C24 C 0.1750(6) 0.3406(5) 1.0304(4) 0.0392(13) Uani 1 1 d . . . . .
H24 H 0.072483 0.343277 1.045813 0.047 Uiso 1 1 calc R . . . .
C25 C 0.2519(5) 0.3170(5) 0.9308(4) 0.0330(12) Uani 1 1 d . . . . .
H25 H 0.201079 0.303887 0.878728 0.040 Uiso 1 1 calc R . . . .
C23 C 0.2466(6) 0.3601(6) 1.1063(5) 0.0434(14) Uani 1 1 d . . . . .
H23 H 0.193553 0.374006 1.175018 0.052 Uiso 1 1 calc R . . . .
C29 C 0.2326(6) 0.8251(7) 0.8258(5) 0.0577(17) Uani 1 1 d . . . . .
H29A H 0.192040 0.801775 0.769580 0.069 Uiso 1 1 calc R . . . .
H29B H 0.290030 0.738097 0.871420 0.069 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
Cl1 C29 1.751(6) . ?
Cl2 C29 1.747(6) . ?
O1 C28 1.381(5) . ?
O1 C1 1.379(5) . ?
O2 C28 1.209(5) . ?
O3 C26 1.221(5) . ?
N1 C19 1.435(5) . ?
N1 C26 1.432(5) . ?
N1 C10 1.402(5) . ?
C19 C17 1.357(6) . ?
C19 C20 1.484(6) . ?
C28 C27 1.455(6) . ?
C9 C7 1.425(6) . ?
C9 C8 1.517(6) . ?
C9 C10 1.394(6) . ?
C27 C7 1.403(6) . ?
C27 C26 1.439(6) . ?
C6 C7 1.467(6) . ?
C6 C1 1.417(6) . ?
C6 C5 1.408(6) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C17 C18 1.513(6) . ?
C17 C16 1.443(6) . ?
C2 H2 0.9500 . ?
C2 C1 1.376(6) . ?
C2 C3 1.365(6) . ?
C11 C12 1.411(6) . ?
C11 C10 1.466(6) . ?
C11 C16 1.418(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.382(6) . ?
C21 H21 0.9500 . ?
C21 C20 1.392(6) . ?
C21 C22 1.421(7) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C4 H4 0.9500 . ?
C4 C3 1.390(6) . ?
C4 C5 1.387(6) . ?
C16 C15 1.411(6) . ?
C3 H3 0.9500 . ?
C15 H15 0.9500 . ?
C15 C14 1.366(7) . ?
C5 H5 0.9500 . ?
C20 C25 1.384(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.377(7) . ?
C22 H22 0.9500 . ?
C22 C23 1.357(7) . ?
C14 H14 0.9500 . ?
C24 H24 0.9500 . ?
C24 C25 1.390(7) . ?
C24 C23 1.371(7) . ?
C25 H25 0.9500 . ?
C23 H23 0.9500 . ?
C29 H29A 0.9900 . ?
C29 H29B 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
C1 O1 C28 121.3(3) . . ?
C26 N1 C19 117.0(3) . . ?
C10 N1 C19 122.1(3) . . ?
C10 N1 C26 120.8(3) . . ?
N1 C19 C20 115.8(4) . . ?
C17 C19 N1 119.6(4) . . ?
C17 C19 C20 124.0(4) . . ?
O1 C28 C27 116.3(4) . . ?
O2 C28 O1 115.4(4) . . ?
O2 C28 C27 128.1(4) . . ?
C7 C9 C8 120.0(4) . . ?
C10 C9 C7 118.1(4) . . ?
C10 C9 C8 120.7(4) . . ?
C7 C27 C28 122.7(4) . . ?
C7 C27 C26 120.8(4) . . ?
C26 C27 C28 116.4(4) . . ?
C1 C6 C7 118.1(4) . . ?
C5 C6 C7 125.7(4) . . ?
C5 C6 C1 116.0(4) . . ?
C9 C7 C6 124.0(4) . . ?
C27 C7 C9 120.4(4) . . ?
C27 C7 C6 115.4(4) . . ?
C9 C8 H8A 109.5 . . ?
C9 C8 H8B 109.5 . . ?
C9 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C19 C17 C18 122.6(4) . . ?
C19 C17 C16 119.5(4) . . ?
C16 C17 C18 117.9(4) . . ?
O3 C26 N1 119.8(4) . . ?
O3 C26 C27 126.9(4) . . ?
N1 C26 C27 113.3(4) . . ?
C1 C2 H2 120.1 . . ?
C3 C2 H2 120.1 . . ?
C3 C2 C1 119.8(4) . . ?
C12 C11 C10 121.7(4) . . ?
C12 C11 C16 118.5(4) . . ?
C16 C11 C10 119.5(4) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 C11 120.4(4) . . ?
C13 C12 H12 119.8 . . ?
C20 C21 H21 119.8 . . ?
C20 C21 C22 120.3(5) . . ?
C22 C21 H21 119.8 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C5 C4 C3 120.3(4) . . ?
N1 C10 C11 115.2(4) . . ?
C9 C10 N1 120.2(4) . . ?
C9 C10 C11 124.6(4) . . ?
O1 C1 C6 121.4(4) . . ?
C2 C1 O1 116.1(4) . . ?
C2 C1 C6 122.5(4) . . ?
C11 C16 C17 120.4(4) . . ?
C15 C16 C17 121.4(4) . . ?
C15 C16 C11 118.2(4) . . ?
C2 C3 C4 120.2(4) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C16 C15 H15 119.0 . . ?
C14 C15 C16 122.0(5) . . ?
C14 C15 H15 119.0 . . ?
C6 C5 H5 119.4 . . ?
C4 C5 C6 121.1(4) . . ?
C4 C5 H5 119.4 . . ?
C21 C20 C19 121.2(4) . . ?
C25 C20 C19 120.5(4) . . ?
C25 C20 C21 118.1(4) . . ?
C12 C13 H13 119.5 . . ?
C14 C13 C12 121.0(4) . . ?
C14 C13 H13 119.5 . . ?
C21 C22 H22 120.2 . . ?
C23 C22 C21 119.6(5) . . ?
C23 C22 H22 120.2 . . ?
C15 C14 C13 119.4(4) . . ?
C15 C14 H14 120.3 . . ?
C13 C14 H14 120.3 . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C23 C24 C25 120.2(5) . . ?
C20 C25 C24 121.0(4) . . ?
C20 C25 H25 119.5 . . ?
C24 C25 H25 119.5 . . ?
C22 C23 C24 120.6(5) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 H23 119.7 . . ?
Cl1 C29 H29A 109.0 . . ?
Cl1 C29 H29B 109.0 . . ?
Cl2 C29 Cl1 112.9(3) . . ?
Cl2 C29 H29A 109.0 . . ?
Cl2 C29 H29B 109.0 . . ?
H29A C29 H29B 107.8 . . ?

_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_20221277_0m
_database_code_depnum_ccdc_archive 'CCDC 2240823'
loop_
_audit_author_name
_audit_author_address
'zhou yu'
;Shanghai Institute of Materia Medica, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2023-02-09 deposited with the CCDC.	2023-04-17 downloaded from the CCDC.
;
_audit_creation_date             2022-10-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H23 N O3'
_chemical_formula_sum            'C20 H23 N O3'
_chemical_formula_weight         325.39
_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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.607(2)
_cell_length_b                   17.289(5)
_cell_length_c                   11.344(4)
_cell_angle_alpha                90
_cell_angle_beta                 95.054(10)
_cell_angle_gamma                90
_cell_volume                     1681.6(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2675
_cell_measurement_temperature    170
_cell_measurement_theta_max      25.255
_cell_measurement_theta_min      2.651
_shelx_estimated_absorpt_T_max   0.996
_shelx_estimated_absorpt_T_min   0.990
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6639
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0930 before and 0.0735 after correction. The Ratio of minimum to maximum transmission is 0.8907. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.285
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0944
_diffrn_reflns_av_unetI/netI     0.0788
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            18747
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.358
_diffrn_reflns_theta_min         2.153
_diffrn_ambient_temperature      170.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2009
_reflns_number_total             3436
_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 (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 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         0.200
_refine_diff_density_min         -0.247
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     238
_refine_ls_number_reflns         3436
_refine_ls_number_restraints     270
_refine_ls_R_factor_all          0.1241
_refine_ls_R_factor_gt           0.0605
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0387P)²+0.6558P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1110
_refine_ls_wR_factor_ref         0.1419
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08
Uanis(C15) \\sim Ueq, Uanis(C18) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
4. Others
 Fixed Sof: H14C(0.4) H14D(0.4) H14A(0.6) H14B(0.6) C15(0.4) H15A(0.4)
 H15B(0.4) C17(0.6) H17A(0.6) H17B(0.6) H17C(0.6) C16(0.4) H16A(0.4) H16B(0.4)
 H16C(0.4) C18(0.6) H18A(0.6) H18B(0.6)
5.a Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B), C20(H20A,H20B), C13(H13A,H13B), C14(H14C,H14D), C14(H14A,
 H14B), C21(H21A,H21B), C15(H15A,H15B), C18(H18A,H18B)
5.b Aromatic/amide H refined with riding coordinates:
 N1(H1), C1(H1A), C2(H2), C4(H4), C3(H3)
5.c Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C17(H17A,H17B,H17C), C16(H16A,H16B,H16C)
;
_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
O3 O 1.0418(2) 0.57292(10) 0.90261(15) 0.0387(5) Uani 1 1 d . U . . .
O1 O 0.9095(2) 0.65545(10) 0.55699(16) 0.0445(5) Uani 1 1 d . U . . .
N1 N 0.8806(2) 0.47093(11) 0.86788(18) 0.0303(5) Uani 1 1 d . U . . .
H1 H 0.908931 0.454935 0.940238 0.036 Uiso 1 1 calc R . . . .
O2 O 1.0249(3) 0.68326(11) 0.73132(18) 0.0614(6) Uani 1 1 d . U . . .
C8 C 0.9033(3) 0.55900(14) 0.7105(2) 0.0300(6) Uani 1 1 d . U . . .
C6 C 0.7966(3) 0.52969(15) 0.5088(2) 0.0319(6) Uani 1 1 d . U . . .
C11 C 0.7367(3) 0.44364(14) 0.6841(2) 0.0294(6) Uani 1 1 d . U . . .
C7 C 0.8109(3) 0.50949(14) 0.6357(2) 0.0292(6) Uani 1 1 d . U . . .
C10 C 0.9480(3) 0.53783(14) 0.8314(2) 0.0306(6) Uani 1 1 d . U . . .
C12 C 0.7739(3) 0.42720(14) 0.8019(2) 0.0291(6) Uani 1 1 d . U . . .
C19 C 0.7016(3) 0.36583(14) 0.8741(2) 0.0324(6) Uani 1 1 d . U . . .
H19A H 0.784391 0.339316 0.925114 0.039 Uiso 1 1 calc R . . . .
H19B H 0.649137 0.326836 0.820471 0.039 Uiso 1 1 calc R . . . .
C20 C 0.5828(3) 0.40134(14) 0.9514(2) 0.0349(6) Uani 1 1 d . U . . .
H20A H 0.634275 0.442866 1.000627 0.042 Uiso 1 1 calc R . . . .
H20B H 0.497328 0.425149 0.899591 0.042 Uiso 1 1 calc R . . . .
C13 C 0.6116(3) 0.39478(15) 0.6169(2) 0.0356(6) Uani 1 1 d . U . . .
H13A H 0.564514 0.425306 0.549095 0.043 Uiso 1 1 calc R . . . .
H13B H 0.528449 0.384226 0.669768 0.043 Uiso 1 1 calc R . . . .
C1 C 0.7471(3) 0.48013(16) 0.4150(2) 0.0374(7) Uani 1 1 d . U . . .
H1A H 0.717070 0.428799 0.432363 0.045 Uiso 1 1 calc R . . . .
C9 C 0.9543(3) 0.63458(16) 0.6727(2) 0.0390(7) Uani 1 1 d . U . . .
C5 C 0.8459(3) 0.60250(16) 0.4756(2) 0.0376(6) Uani 1 1 d . U . . .
C2 C 0.7406(3) 0.50336(18) 0.2984(2) 0.0439(7) Uani 1 1 d . U . . .
H2 H 0.705959 0.468315 0.237129 0.053 Uiso 1 1 calc R . . . .
C14 C 0.6680(3) 0.31764(16) 0.5704(3) 0.0454(7) Uani 1 1 d . U . . .
H14C H 0.675484 0.277739 0.633193 0.055 Uiso 0.4 1 calc R . P A 2
H14D H 0.770926 0.323288 0.538593 0.055 Uiso 0.4 1 calc R . P A 2
H14A H 0.751378 0.329009 0.518073 0.055 Uiso 0.6 1 calc R . P B 1
H14B H 0.716651 0.288183 0.638792 0.055 Uiso 0.6 1 calc R . P B 1
C4 C 0.8376(3) 0.62740(18) 0.3589(2) 0.0458(7) Uani 1 1 d . U . . .
H4 H 0.868620 0.678425 0.340537 0.055 Uiso 1 1 calc R . . . .
C3 C 0.7844(3) 0.57766(19) 0.2706(2) 0.0466(8) Uani 1 1 d . U . . .
H3 H 0.777525 0.594121 0.190423 0.056 Uiso 1 1 calc R . . . .
C21 C 0.5145(4) 0.34292(16) 1.0312(3) 0.0522(8) Uani 1 1 d . U . . .
H21A H 0.598933 0.321432 1.086517 0.063 Uiso 1 1 calc R . . . .
H21B H 0.468363 0.299772 0.982518 0.063 Uiso 1 1 calc R . . . .
C22 C 0.3898(4) 0.37799(18) 1.1019(3) 0.0609(10) Uani 1 1 d . U . . .
H22A H 0.305354 0.398889 1.047549 0.091 Uiso 1 1 calc GR . . . .
H22B H 0.435648 0.419682 1.152174 0.091 Uiso 1 1 calc GR . . . .
H22C H 0.348099 0.338008 1.151639 0.091 Uiso 1 1 calc GR . . . .
C15 C 0.5326(11) 0.2959(5) 0.4654(9) 0.043(2) Uani 0.4 1 d . U P C 2
H15A H 0.434451 0.282474 0.500058 0.052 Uiso 0.4 1 calc R . P C 2
H15B H 0.512169 0.340717 0.411901 0.052 Uiso 0.4 1 calc R . P C 2
C17 C 0.5098(7) 0.2977(3) 0.3765(5) 0.0515(14) Uani 0.6 1 d . U P C 1
H17A H 0.436350 0.262767 0.332303 0.077 Uiso 0.6 1 calc GR . P C 1
H17B H 0.605016 0.302066 0.335598 0.077 Uiso 0.6 1 calc GR . P C 1
H17C H 0.462009 0.348885 0.381963 0.077 Uiso 0.6 1 calc GR . P C 1
C16 C 0.5872(9) 0.2298(5) 0.3993(7) 0.054(2) Uani 0.4 1 d . U P C 2
H16A H 0.678237 0.245307 0.358730 0.082 Uiso 0.4 1 calc GR . P C 2
H16B H 0.503773 0.212664 0.340797 0.082 Uiso 0.4 1 calc GR . P C 2
H16C H 0.616168 0.187416 0.454162 0.082 Uiso 0.4 1 calc GR . P C 2
C18 C 0.5510(7) 0.2650(3) 0.5031(5) 0.0409(14) Uani 0.6 1 d . U P C 1
H18A H 0.455426 0.261433 0.545364 0.049 Uiso 0.6 1 calc R . P C 1
H18B H 0.595468 0.212428 0.498024 0.049 Uiso 0.6 1 calc R . P C 1


_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
O3 C10 1.248(3) . ?
O1 C9 1.383(3) . ?
O1 C5 1.379(3) . ?
N1 H1 0.8800 . ?
N1 C10 1.374(3) . ?
N1 C12 1.362(3) . ?
O2 C9 1.203(3) . ?
C8 C7 1.402(3) . ?
C8 C10 1.439(3) . ?
C8 C9 1.455(4) . ?
C6 C7 1.476(3) . ?
C6 C1 1.403(3) . ?
C6 C5 1.391(4) . ?
C11 C7 1.438(3) . ?
C11 C12 1.376(3) . ?
C11 C13 1.519(3) . ?
C12 C19 1.508(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.533(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.510(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.530(4) . ?
C1 H1A 0.9500 . ?
C1 C2 1.378(4) . ?
C5 C4 1.388(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.383(4) . ?
C14 H14C 0.9900 . ?
C14 H14D 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.635(10) . ?
C14 C18 1.513(6) . ?
C4 H4 0.9500 . ?
C4 C3 1.368(4) . ?
C3 H3 0.9500 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.521(4) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.467(11) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C17 C18 1.555(7) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C18 H18A 0.9900 . ?
C18 H18B 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
C5 O1 C9 121.6(2) . . ?
C10 N1 H1 117.1 . . ?
C12 N1 H1 117.1 . . ?
C12 N1 C10 125.7(2) . . ?
C7 C8 C10 120.7(2) . . ?
C7 C8 C9 122.7(2) . . ?
C10 C8 C9 116.5(2) . . ?
C1 C6 C7 126.1(2) . . ?
C5 C6 C7 118.5(2) . . ?
C5 C6 C1 115.2(2) . . ?
C7 C11 C13 124.6(2) . . ?
C12 C11 C7 117.4(2) . . ?
C12 C11 C13 117.8(2) . . ?
C8 C7 C6 116.1(2) . . ?
C8 C7 C11 120.0(2) . . ?
C11 C7 C6 123.9(2) . . ?
O3 C10 N1 118.7(2) . . ?
O3 C10 C8 126.7(2) . . ?
N1 C10 C8 114.6(2) . . ?
N1 C12 C11 120.5(2) . . ?
N1 C12 C19 112.5(2) . . ?
C11 C12 C19 126.9(2) . . ?
C12 C19 H19A 109.5 . . ?
C12 C19 H19B 109.5 . . ?
C12 C19 C20 110.9(2) . . ?
H19A C19 H19B 108.0 . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
C19 C20 H20A 109.0 . . ?
C19 C20 H20B 109.0 . . ?
H20A C20 H20B 107.8 . . ?
C21 C20 C19 112.9(2) . . ?
C21 C20 H20A 109.0 . . ?
C21 C20 H20B 109.0 . . ?
C11 C13 H13A 108.5 . . ?
C11 C13 H13B 108.5 . . ?
C11 C13 C14 115.2(2) . . ?
H13A C13 H13B 107.5 . . ?
C14 C13 H13A 108.5 . . ?
C14 C13 H13B 108.5 . . ?
C6 C1 H1A 118.9 . . ?
C2 C1 C6 122.3(3) . . ?
C2 C1 H1A 118.9 . . ?
O1 C9 C8 116.6(2) . . ?
O2 C9 O1 115.3(2) . . ?
O2 C9 C8 128.0(3) . . ?
O1 C5 C6 122.1(2) . . ?
O1 C5 C4 114.6(2) . . ?
C4 C5 C6 123.2(3) . . ?
C1 C2 H2 120.0 . . ?
C1 C2 C3 120.0(3) . . ?
C3 C2 H2 120.0 . . ?
C13 C14 H14C 111.2 . . ?
C13 C14 H14D 111.2 . . ?
C13 C14 H14A 107.6 . . ?
C13 C14 H14B 107.6 . . ?
C13 C14 C15 102.9(4) . . ?
H14C C14 H14D 109.1 . . ?
H14A C14 H14B 107.1 . . ?
C15 C14 H14C 111.2 . . ?
C15 C14 H14D 111.2 . . ?
C18 C14 C13 118.8(3) . . ?
C18 C14 H14A 107.6 . . ?
C18 C14 H14B 107.6 . . ?
C5 C4 H4 120.4 . . ?
C3 C4 C5 119.3(3) . . ?
C3 C4 H4 120.4 . . ?
C2 C3 H3 120.1 . . ?
C4 C3 C2 119.8(3) . . ?
C4 C3 H3 120.1 . . ?
C20 C21 H21A 109.1 . . ?
C20 C21 H21B 109.1 . . ?
C20 C21 C22 112.3(2) . . ?
H21A C21 H21B 107.9 . . ?
C22 C21 H21A 109.1 . . ?
C22 C21 H21B 109.1 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C14 C15 H15A 110.1 . . ?
C14 C15 H15B 110.1 . . ?
H15A C15 H15B 108.4 . . ?
C16 C15 C14 108.1(7) . . ?
C16 C15 H15A 110.1 . . ?
C16 C15 H15B 110.1 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C18 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
C18 C17 H17C 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C18 C17 109.6(4) . . ?
C14 C18 H18A 109.8 . . ?
C14 C18 H18B 109.8 . . ?
C17 C18 H18A 109.8 . . ?
C17 C18 H18B 109.8 . . ?
H18A C18 H18B 108.2 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
