# Electronic Supplementary Material (ESI) for Nanoscale Advances.
# This journal is © The Royal Society of Chemistry 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 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ww
_database_code_depnum_ccdc_archive 'CCDC 2214378'
loop_
_audit_author_name
_audit_author_address
'Kui Wang'
;Harbin Medical University
China
;
_audit_update_record             
;
2022-10-21 deposited with the CCDC.	2023-06-19 downloaded from the CCDC.
;
_audit_creation_date             2022-05-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C96 H104 N2 O6'
_chemical_formula_sum            'C96 H104 N2 O6'
_chemical_formula_weight         1381.81
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   30.171(7)
_cell_length_b                   17.999(4)
_cell_length_c                   16.565(4)
_cell_angle_alpha                90
_cell_angle_beta                 103.772(4)
_cell_angle_gamma                90
_cell_volume                     8737(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2355
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20.72
_cell_measurement_theta_min      2.44
_shelx_estimated_absorpt_T_max   0.994
_shelx_estimated_absorpt_T_min   0.993
_exptl_absorpt_coefficient_mu    0.064
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6253
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0685 before and 0.0427 after correction.
The Ratio of minimum to maximum transmission is 0.8387.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.051
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2968
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0838
_diffrn_reflns_av_unetI/netI     0.0994
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            22099
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.009
_diffrn_reflns_theta_max         25.009
_diffrn_reflns_theta_min         2.532
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3461
_reflns_number_total             7697
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.435
_refine_diff_density_min         -0.423
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.963
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     610
_refine_ls_number_reflns         7697
_refine_ls_number_restraints     334
_refine_ls_R_factor_all          0.1655
_refine_ls_R_factor_gt           0.0797
_refine_ls_restrained_S_all      1.001
_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)+(0.1496P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2118
_refine_ls_wR_factor_ref         0.2685
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C45-C46A
 1.54 with sigma of 0.02
 C45-C46
 1.54 with sigma of 0.02
 C45-C48A
 1.54 with sigma of 0.02
 C45-C48
 1.54 with sigma of 0.02
 C45-C47A
 1.54 with sigma of 0.02
 C45-C47
 1.54 with sigma of 0.02
 C41-C44A
 1.54 with sigma of 0.02
 C41-C44
 1.54 with sigma of 0.02
 C37-C39
 1.54 with sigma of 0.02
 C40A-C39A
 2.4 with sigma of 0.02
 C39A-C38
 2.4 with sigma of 0.02
 C37-C39A
 1.54 with sigma of 0.02
 C40A-C37
 1.54 with sigma of 0.02
 C37-C38A
 1.54 with sigma of 0.02
 C37-C38
 1.54 with sigma of 0.02
3. Rigid bond restraints
 C41, C42, C43, C44, C42A, C43A, C44A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C37, C38, C39, C40, C38A, C39A, C40A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C37, C24
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Uiso/Uaniso restraints and constraints
C41 \\sim C42 \\sim C43 \\sim C44 \\sim C42A \\sim C43A \\sim C44A: within 2A
with sigma of 0.04 and sigma for terminal atoms of 0.08
C37 \\sim C38 \\sim C39 \\sim C40 \\sim C38A \\sim C39A \\sim C40A: within 2A
with sigma of 0.04 and sigma for terminal atoms of 0.08
Uanis(C17) \\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C19)
\\sim Ueq, Uanis(C19A) \\sim Ueq, Uanis(C20A) \\sim Ueq, Uanis(C16A) \\sim Ueq,
Uanis(C17A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C45) \\sim Ueq, Uanis(C47) \\sim Ueq, Uanis(C48A) \\sim Ueq, Uanis(C48)
\\sim Ueq, Uanis(C46A) \\sim Ueq, Uanis(C46) \\sim Ueq, Uanis(C47A) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C41) \\sim Ueq, Uanis(C42) \\sim Ueq, Uanis(C44) \\sim Ueq, Uanis(C43)
\\sim Ueq, Uanis(C43A) \\sim Ueq, Uanis(C44A) \\sim Ueq, Uanis(C42A) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C39) \\sim Ueq, Uanis(C37) \\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(C38)
\\sim Ueq, Uanis(C38A) \\sim Ueq, Uanis(C40A) \\sim Ueq, Uanis(C39A) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C37) \\sim Ueq, Uanis(C39) \\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(C38)
\\sim Ueq, Uanis(C38A) \\sim Ueq, Uanis(C40A) \\sim Ueq, Uanis(C39A) \\sim Ueq:
with sigma of 0.001 and sigma for terminal atoms of 0.002
5. Others
 Sof(C16A)=Sof(H16A)=Sof(C17A)=Sof(H17A)=Sof(C19A)=Sof(H19A)=Sof(C20A)=
 Sof(H20A)=1-FVAR(1)
 Sof(C16)=Sof(H16)=Sof(C17)=Sof(H17)=Sof(C19)=Sof(H19)=Sof(C20)=Sof(H20)=FVAR(1)
 Sof(C42A)=Sof(H42D)=Sof(H42E)=Sof(H42F)=Sof(C43A)=Sof(H43D)=Sof(H43E)=
 Sof(H43F)=Sof(C44A)=Sof(H44D)=Sof(H44E)=Sof(H44F)=1-FVAR(2)
 Sof(C42)=Sof(H42A)=Sof(H42B)=Sof(H42C)=Sof(C43)=Sof(H43A)=Sof(H43B)=Sof(H43C)=
 Sof(C44)=Sof(H44A)=Sof(H44B)=Sof(H44C)=FVAR(2)
 Sof(C38A)=Sof(H38D)=Sof(H38E)=Sof(H38F)=Sof(C39A)=Sof(H39D)=Sof(H39E)=
 Sof(H39F)=Sof(C40A)=Sof(H40D)=Sof(H40E)=Sof(H40F)=1-FVAR(3)
 Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(H38C)=Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(H39C)=
 Sof(C40)=Sof(H40A)=Sof(H40B)=Sof(H40C)=FVAR(3)
 Fixed Sof: C46(0.5) H46A(0.5) H46B(0.5) H46C(0.5) C47(0.5) H47A(0.5)
 H47B(0.5) H47C(0.5) C48(0.5) H48A(0.5) H48B(0.5) H48C(0.5) C46A(0.5) H46D(0.5)
 H46E(0.5) H46F(0.5) C47A(0.5) H47D(0.5) H47E(0.5) H47F(0.5) C48A(0.5)
 H48D(0.5) H48E(0.5) H48F(0.5)
6.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C8(H8), C9(H9), C11(H11), C22(H22), C23(H23), C25(H25), C26(H26),
 C28(H28), C29(H29), C31(H31), C32(H32), C16(H16), C17(H17), C19(H19), C20(H20),
  C16A(H16A), C17A(H17A), C19A(H19A), C20A(H20A)
6.b Idealised Me refined as rotating group:
 C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C38(H38A,H38B,
 H38C), C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), C42(H42A,H42B,H42C), C43(H43A,
 H43B,H43C), C44(H44A,H44B,H44C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C),
 C48(H48A,H48B,H48C), C38A(H38D,H38E,H38F), C39A(H39D,H39E,H39F), C40A(H40D,
 H40E,H40F), C42A(H42D,H42E,H42F), C43A(H43D,H43E,H43F), C44A(H44D,H44E,H44F),
 C46A(H46D,H46E,H46F), C47A(H47D,H47E,H47F), C48A(H48D,H48E,H48F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
O1 O 0.63802(8) 0.23147(15) 0.90974(13) 0.0488(7) Uani 1 1 d . . . . .
O2 O 0.64109(9) 0.16447(18) 1.02536(16) 0.0686(9) Uani 1 1 d . . . . .
O3 O 0.65317(9) 0.34601(15) 0.85544(14) 0.0517(7) Uani 1 1 d . . . . .
N1 N 0.70878(9) 0.22456(16) 0.77411(15) 0.0386(7) Uani 1 1 d . . . . .
C1 C 0.66033(13) 0.2005(2) 0.9844(2) 0.0467(10) Uani 1 1 d . . . . .
C2 C 0.70856(12) 0.2225(2) 0.9990(2) 0.0393(9) Uani 1 1 d . . . . .
C3 C 0.71426(12) 0.2660(2) 0.9340(2) 0.0397(9) Uani 1 1 d . . . . .
C4 C 0.75630(12) 0.2954(2) 0.9332(2) 0.0428(9) Uani 1 1 d . . . . .
H4 H 0.7608 0.3252 0.8900 0.051 Uiso 1 1 calc R . . . .
C5 C 0.66934(12) 0.2726(2) 0.8714(2) 0.0412(9) Uani 1 1 d . . . . .
C6 C 0.66846(12) 0.2383(2) 0.78638(19) 0.0371(9) Uani 1 1 d . . . . .
C7 C 0.62737(12) 0.2232(2) 0.7275(2) 0.0401(9) Uani 1 1 d . . . . .
C8 C 0.58287(12) 0.2400(2) 0.7376(2) 0.0524(11) Uani 1 1 d . . . . .
H8 H 0.5794 0.2636 0.7857 0.063 Uiso 1 1 calc R . . . .
C9 C 0.54560(14) 0.2217(3) 0.6776(2) 0.0618(12) Uani 1 1 d . . . . .
H9 H 0.5169 0.2331 0.6859 0.074 Uiso 1 1 calc R . . . .
C10 C 0.54820(13) 0.1864(2) 0.6037(2) 0.0545(11) Uani 1 1 d . . . . .
C11 C 0.59070(13) 0.1712(2) 0.5921(2) 0.0475(10) Uani 1 1 d . . . . .
H11 H 0.5931 0.1486 0.5429 0.057 Uiso 1 1 calc R . . . .
C12 C 0.63142(12) 0.1889(2) 0.6527(2) 0.0395(9) Uani 1 1 d . . . . .
C13 C 0.67584(12) 0.17323(19) 0.6401(2) 0.0371(9) Uani 1 1 d . . . . .
C14 C 0.71385(12) 0.19309(19) 0.7015(2) 0.0380(9) Uani 1 1 d . . . . .
C15 C 0.76252(13) 0.1826(2) 0.6999(2) 0.0432(9) Uani 1 1 d . . . . .
C18 C 0.85763(14) 0.1711(3) 0.7058(3) 0.0598(12) Uani 1 1 d . . . . .
C21 C 0.67674(12) 0.1359(2) 0.5601(2) 0.0397(9) Uani 1 1 d . . . . .
C22 C 0.67061(17) 0.0605(2) 0.5506(3) 0.0715(14) Uani 1 1 d . . . . .
H22 H 0.6702 0.0316 0.5970 0.086 Uiso 1 1 calc R . . . .
C23 C 0.66500(19) 0.0267(3) 0.4744(3) 0.0884(16) Uani 1 1 d . . . . .
H23 H 0.6609 -0.0245 0.4707 0.106 Uiso 1 1 calc R . . . .
C24 C 0.66521(17) 0.0656(3) 0.4046(3) 0.0784(13) Uani 1 1 d . U . . .
C25 C 0.67285(17) 0.1407(3) 0.4138(2) 0.0739(14) Uani 1 1 d . . . . .
H25 H 0.6744 0.1692 0.3678 0.089 Uiso 1 1 calc R . . . .
C26 C 0.67821(15) 0.1748(2) 0.4906(2) 0.0587(12) Uani 1 1 d . . . . .
H26 H 0.6830 0.2258 0.4946 0.070 Uiso 1 1 calc R . . . .
C27 C 0.65708(15) 0.3932(2) 0.9244(2) 0.0516(10) Uani 1 1 d . . . . .
C28 C 0.69077(17) 0.4460(3) 0.9393(3) 0.0695(13) Uani 1 1 d . . . . .
H28 H 0.7120 0.4477 0.9069 0.083 Uiso 1 1 calc R . . . .
C29 C 0.69300(18) 0.4967(3) 1.0026(3) 0.0778(14) Uani 1 1 d . . . . .
H29 H 0.7160 0.5323 1.0118 0.093 Uiso 1 1 calc R . . . .
C30 C 0.6632(2) 0.4969(3) 1.0517(3) 0.0846(16) Uani 1 1 d . . . . .
C31 C 0.6298(2) 0.4425(3) 1.0353(3) 0.103(2) Uani 1 1 d . . . . .
H31 H 0.6086 0.4407 1.0678 0.123 Uiso 1 1 calc R . . . .
C32 C 0.62665(18) 0.3904(3) 0.9722(3) 0.0827(15) Uani 1 1 d . . . . .
H32 H 0.6040 0.3543 0.9631 0.099 Uiso 1 1 calc R . . . .
C33 C 0.50433(14) 0.1651(3) 0.5398(3) 0.0695(14) Uani 1 1 d . . . . .
C34 C 0.47674(18) 0.2352(4) 0.5124(3) 0.116(2) Uani 1 1 d . . . . .
H34A H 0.4712 0.2602 0.5603 0.174 Uiso 1 1 calc GR . . . .
H34B H 0.4481 0.2223 0.4756 0.174 Uiso 1 1 calc GR . . . .
H34C H 0.4934 0.2674 0.4841 0.174 Uiso 1 1 calc GR . . . .
C35 C 0.47693(18) 0.1128(4) 0.5808(3) 0.112(2) Uani 1 1 d . . . . .
H35A H 0.4942 0.0682 0.5977 0.168 Uiso 1 1 calc GR . . . .
H35B H 0.4488 0.1005 0.5421 0.168 Uiso 1 1 calc GR . . . .
H35C H 0.4705 0.1365 0.6287 0.168 Uiso 1 1 calc GR . . . .
C36 C 0.51349(18) 0.1282(5) 0.4632(3) 0.128(3) Uani 1 1 d . . . . .
H36A H 0.5315 0.1608 0.4379 0.192 Uiso 1 1 calc GR . . . .
H36B H 0.4850 0.1179 0.4243 0.192 Uiso 1 1 calc GR . . . .
H36C H 0.5298 0.0826 0.4787 0.192 Uiso 1 1 calc GR . . . .
C37 C 0.65351(19) 0.0269(3) 0.3169(3) 0.0968(15) Uani 1 1 d D U . . .
C41 C 0.6655(3) 0.5532(3) 1.1225(3) 0.1057(18) Uani 1 1 d D U . . .
C45 C 0.90849(15) 0.1666(3) 0.7086(3) 0.0815(15) Uani 1 1 d D U . . .
C16 C 0.7786(9) 0.1408(13) 0.6438(16) 0.066(6) Uani 0.44(3) 1 d . U P A 1
H16 H 0.7577 0.1167 0.6015 0.079 Uiso 0.44(3) 1 calc R . P A 1
C17 C 0.8248(8) 0.1330(14) 0.6476(15) 0.067(6) Uani 0.44(3) 1 d . U P A 1
H17 H 0.8340 0.1014 0.6102 0.080 Uiso 0.44(3) 1 calc R . P A 1
C19 C 0.8410(7) 0.2160(13) 0.7608(12) 0.063(5) Uani 0.44(3) 1 d . U P A 1
H19 H 0.8614 0.2440 0.8001 0.075 Uiso 0.44(3) 1 calc R . P A 1
C20 C 0.7963(7) 0.2197(13) 0.7579(12) 0.059(5) Uani 0.44(3) 1 d . U P A 1
H20 H 0.7872 0.2489 0.7973 0.070 Uiso 0.44(3) 1 calc R . P A 1
C38 C 0.5955(4) 0.0290(14) 0.2917(11) 0.122(5) Uani 0.380(15) 1 d D U P B 1
H38A H 0.5842 0.0074 0.3359 0.182 Uiso 0.380(15) 1 calc GR . P B 1
H38B H 0.5842 0.0013 0.2415 0.182 Uiso 0.380(15) 1 calc GR . P B 1
H38C H 0.5853 0.0796 0.2835 0.182 Uiso 0.380(15) 1 calc GR . P B 1
C39 C 0.6766(7) 0.0778(9) 0.2570(9) 0.090(4) Uani 0.380(15) 1 d D U P B 1
H39A H 0.6628 0.1261 0.2512 0.136 Uiso 0.380(15) 1 calc GR . P B 1
H39B H 0.6719 0.0548 0.2034 0.136 Uiso 0.380(15) 1 calc GR . P B 1
H39C H 0.7087 0.0825 0.2811 0.136 Uiso 0.380(15) 1 calc GR . P B 1
C40 C 0.6678(8) -0.0448(10) 0.3168(11) 0.106(5) Uani 0.380(15) 1 d . U P B 1
H40A H 0.6998 -0.0475 0.3426 0.159 Uiso 0.380(15) 1 calc GR . P B 1
H40B H 0.6624 -0.0623 0.2606 0.159 Uiso 0.380(15) 1 calc GR . P B 1
H40C H 0.6512 -0.0751 0.3472 0.159 Uiso 0.380(15) 1 calc GR . P B 1
C42 C 0.7019(15) 0.518(2) 1.204(2) 0.117(10) Uani 0.28(3) 1 d . U P C 1
H42A H 0.6968 0.4650 1.2059 0.176 Uiso 0.28(3) 1 calc GR . P C 1
H42B H 0.6975 0.5403 1.2536 0.176 Uiso 0.28(3) 1 calc GR . P C 1
H42C H 0.7325 0.5265 1.1989 0.176 Uiso 0.28(3) 1 calc GR . P C 1
C43 C 0.6241(14) 0.567(3) 1.143(3) 0.132(9) Uani 0.28(3) 1 d . U P C 1
H43A H 0.6000 0.5664 1.0930 0.199 Uiso 0.28(3) 1 calc GR . P C 1
H43B H 0.6251 0.6140 1.1695 0.199 Uiso 0.28(3) 1 calc GR . P C 1
H43C H 0.6186 0.5284 1.1796 0.199 Uiso 0.28(3) 1 calc GR . P C 1
C44 C 0.6765(15) 0.6293(10) 1.099(2) 0.096(7) Uani 0.28(3) 1 d D U P C 1
H44A H 0.7053 0.6288 1.0837 0.145 Uiso 0.28(3) 1 calc GR . P C 1
H44B H 0.6783 0.6623 1.1451 0.145 Uiso 0.28(3) 1 calc GR . P C 1
H44C H 0.6530 0.6461 1.0526 0.145 Uiso 0.28(3) 1 calc GR . P C 1
C46 C 0.9210(5) 0.2190(11) 0.6492(12) 0.129(5) Uani 0.5 1 d D U P D 1
H46A H 0.9028 0.2091 0.5943 0.193 Uiso 0.5 1 calc GR . P D 1
H46B H 0.9527 0.2131 0.6499 0.193 Uiso 0.5 1 calc GR . P D 1
H46C H 0.9156 0.2690 0.6647 0.193 Uiso 0.5 1 calc GR . P D 1
C47 C 0.9383(6) 0.1763(13) 0.7948(10) 0.131(7) Uani 0.5 1 d D U P D 1
H47A H 0.9377 0.2273 0.8113 0.196 Uiso 0.5 1 calc GR . P D 1
H47B H 0.9690 0.1622 0.7952 0.196 Uiso 0.5 1 calc GR . P D 1
H47C H 0.9271 0.1454 0.8329 0.196 Uiso 0.5 1 calc GR . P D 1
C48 C 0.9179(4) 0.0846(7) 0.6787(11) 0.117(4) Uani 0.5 1 d D U P D 1
H48A H 0.9036 0.0488 0.7073 0.176 Uiso 0.5 1 calc GR . P D 1
H48B H 0.9501 0.0757 0.6910 0.176 Uiso 0.5 1 calc GR . P D 1
H48C H 0.9054 0.0802 0.6199 0.176 Uiso 0.5 1 calc GR . P D 1
C16A C 0.7791(7) 0.1663(11) 0.6319(11) 0.059(4) Uani 0.56(3) 1 d . U P A 2
H16A H 0.7586 0.1587 0.5810 0.071 Uiso 0.56(3) 1 calc R . P A 2
C17A C 0.8258(6) 0.1607(10) 0.6366(10) 0.057(4) Uani 0.56(3) 1 d . U P A 2
H17A H 0.8350 0.1489 0.5884 0.068 Uiso 0.56(3) 1 calc R . P A 2
C19A C 0.8417(5) 0.1846(11) 0.7759(10) 0.070(4) Uani 0.56(3) 1 d . U P A 2
H19A H 0.8629 0.1901 0.8265 0.083 Uiso 0.56(3) 1 calc R . P A 2
C20A C 0.7958(5) 0.1904(10) 0.7745(9) 0.059(4) Uani 0.56(3) 1 d . U P A 2
H20A H 0.7869 0.1996 0.8236 0.071 Uiso 0.56(3) 1 calc R . P A 2
C38A C 0.6101(4) -0.0156(9) 0.3067(8) 0.135(4) Uani 0.620(15) 1 d D U P B 2
H38D H 0.6126 -0.0492 0.3526 0.203 Uiso 0.620(15) 1 calc GR . P B 2
H38E H 0.6045 -0.0433 0.2557 0.203 Uiso 0.620(15) 1 calc GR . P B 2
H38F H 0.5854 0.0183 0.3053 0.203 Uiso 0.620(15) 1 calc GR . P B 2
C39A C 0.6515(4) 0.0761(6) 0.2454(6) 0.105(3) Uani 0.620(15) 1 d D U P B 2
H39D H 0.6300 0.1153 0.2460 0.158 Uiso 0.620(15) 1 calc GR . P B 2
H39E H 0.6420 0.0482 0.1949 0.158 Uiso 0.620(15) 1 calc GR . P B 2
H39F H 0.6811 0.0971 0.2486 0.158 Uiso 0.620(15) 1 calc GR . P B 2
C40A C 0.6932(5) -0.0350(6) 0.3251(7) 0.111(3) Uani 0.620(15) 1 d D U P B 2
H40D H 0.7224 -0.0109 0.3349 0.167 Uiso 0.620(15) 1 calc GR . P B 2
H40E H 0.6883 -0.0633 0.2746 0.167 Uiso 0.620(15) 1 calc GR . P B 2
H40F H 0.6925 -0.0676 0.3707 0.167 Uiso 0.620(15) 1 calc GR . P B 2
C42A C 0.6756(8) 0.5151(8) 1.2045(7) 0.122(5) Uani 0.72(3) 1 d . U P C 2
H42D H 0.6490 0.4888 1.2109 0.183 Uiso 0.72(3) 1 calc GR . P C 2
H42E H 0.6842 0.5512 1.2480 0.183 Uiso 0.72(3) 1 calc GR . P C 2
H42F H 0.7002 0.4806 1.2074 0.183 Uiso 0.72(3) 1 calc GR . P C 2
C43A C 0.6143(6) 0.5896(11) 1.1058(14) 0.177(6) Uani 0.72(3) 1 d . U P C 2
H43D H 0.6074 0.6146 1.0530 0.266 Uiso 0.72(3) 1 calc GR . P C 2
H43E H 0.6132 0.6245 1.1490 0.266 Uiso 0.72(3) 1 calc GR . P C 2
H43F H 0.5923 0.5509 1.1054 0.266 Uiso 0.72(3) 1 calc GR . P C 2
C44A C 0.7027(7) 0.6137(8) 1.1217(8) 0.125(4) Uani 0.72(3) 1 d D U P C 2
H44D H 0.7319 0.5901 1.1274 0.187 Uiso 0.72(3) 1 calc GR . P C 2
H44E H 0.7042 0.6476 1.1670 0.187 Uiso 0.72(3) 1 calc GR . P C 2
H44F H 0.6950 0.6405 1.0701 0.187 Uiso 0.72(3) 1 calc GR . P C 2
C46A C 0.9288(4) 0.2503(8) 0.7276(11) 0.130(5) Uani 0.5 1 d D U P D 2
H46D H 0.9122 0.2838 0.6862 0.195 Uiso 0.5 1 calc GR . P D 2
H46E H 0.9605 0.2507 0.7263 0.195 Uiso 0.5 1 calc GR . P D 2
H46F H 0.9258 0.2657 0.7815 0.195 Uiso 0.5 1 calc GR . P D 2
C47A C 0.9336(5) 0.1248(10) 0.7842(10) 0.116(6) Uani 0.5 1 d D U P D 2
H47D H 0.9244 0.1429 0.8323 0.174 Uiso 0.5 1 calc GR . P D 2
H47E H 0.9658 0.1319 0.7916 0.174 Uiso 0.5 1 calc GR . P D 2
H47F H 0.9266 0.0728 0.7771 0.174 Uiso 0.5 1 calc GR . P D 2
C48A C 0.9168(4) 0.1507(13) 0.6241(8) 0.128(5) Uani 0.5 1 d D U P D 2
H48D H 0.9028 0.1043 0.6038 0.193 Uiso 0.5 1 calc GR . P D 2
H48E H 0.9491 0.1478 0.6283 0.193 Uiso 0.5 1 calc GR . P D 2
H48F H 0.9039 0.1898 0.5864 0.193 Uiso 0.5 1 calc GR . P D 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C1 1.377(4) . ?
O1 C5 1.459(4) . ?
O2 C1 1.186(4) . ?
O3 C5 1.412(4) . ?
O3 C27 1.405(4) . ?
N1 C6 1.304(4) . ?
N1 C14 1.370(4) . ?
C1 C2 1.471(5) . ?
C2 C3 1.376(5) . ?
C2 C4 1.386(5) 7_657 ?
C3 C4 1.377(5) . ?
C3 C5 1.502(5) . ?
C4 C2 1.387(5) 7_657 ?
C4 H4 0.9300 . ?
C5 C6 1.533(5) . ?
C6 C7 1.410(5) . ?
C7 C8 1.425(5) . ?
C7 C12 1.415(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.352(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.399(5) . ?
C10 C11 1.368(5) . ?
C10 C33 1.534(6) . ?
C11 H11 0.9300 . ?
C11 C12 1.425(5) . ?
C12 C13 1.433(5) . ?
C13 C14 1.387(5) . ?
C13 C21 1.492(5) . ?
C14 C15 1.487(5) . ?
C15 C16 1.37(2) . ?
C15 C20 1.392(18) . ?
C15 C16A 1.369(19) . ?
C15 C20A 1.401(14) . ?
C18 C45 1.527(6) . ?
C18 C17 1.39(2) . ?
C18 C19 1.40(2) . ?
C18 C17A 1.322(17) . ?
C18 C19A 1.379(17) . ?
C21 C22 1.372(5) . ?
C21 C26 1.357(5) . ?
C22 H22 0.9300 . ?
C22 C23 1.376(6) . ?
C23 H23 0.9300 . ?
C23 C24 1.353(6) . ?
C24 C25 1.374(6) . ?
C24 C37 1.573(7) . ?
C25 H25 0.9300 . ?
C25 C26 1.386(5) . ?
C26 H26 0.9300 . ?
C27 C28 1.371(6) . ?
C27 C32 1.349(6) . ?
C28 H28 0.9300 . ?
C28 C29 1.380(6) . ?
C29 H29 0.9300 . ?
C29 C30 1.349(6) . ?
C30 C31 1.385(7) . ?
C30 C41 1.540(7) . ?
C31 H31 0.9300 . ?
C31 C32 1.390(6) . ?
C32 H32 0.9300 . ?
C33 C34 1.520(8) . ?
C33 C35 1.517(7) . ?
C33 C36 1.515(6) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 C38 1.701(14) . ?
C37 C39 1.624(13) . ?
C37 C40 1.360(18) . ?
C37 C38A 1.491(10) . ?
C37 C39A 1.469(9) . ?
C37 C40A 1.618(10) . ?
C41 C42 1.65(3) . ?
C41 C43 1.39(4) . ?
C41 C44 1.483(17) . ?
C41 C42A 1.487(13) . ?
C41 C43A 1.639(18) . ?
C41 C44A 1.568(11) . ?
C45 C46 1.476(12) . ?
C45 C47 1.506(14) . ?
C45 C48 1.603(11) . ?
C45 C46A 1.629(13) . ?
C45 C47A 1.503(13) . ?
C45 C48A 1.506(11) . ?
C16 H16 0.9300 . ?
C16 C17 1.39(3) . ?
C17 H17 0.9300 . ?
C19 H19 0.9300 . ?
C19 C20 1.34(3) . ?
C20 H20 0.9300 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C16A H16A 0.9300 . ?
C16A C17A 1.39(3) . ?
C17A H17A 0.9300 . ?
C19A H19A 0.9300 . ?
C19A C20A 1.38(2) . ?
C20A H20A 0.9300 . ?
C38A H38D 0.9600 . ?
C38A H38E 0.9600 . ?
C38A H38F 0.9600 . ?
C39A H39D 0.9600 . ?
C39A H39E 0.9600 . ?
C39A H39F 0.9600 . ?
C40A H40D 0.9600 . ?
C40A H40E 0.9600 . ?
C40A H40F 0.9600 . ?
C42A H42D 0.9600 . ?
C42A H42E 0.9600 . ?
C42A H42F 0.9600 . ?
C43A H43D 0.9600 . ?
C43A H43E 0.9600 . ?
C43A H43F 0.9600 . ?
C44A H44D 0.9600 . ?
C44A H44E 0.9600 . ?
C44A H44F 0.9600 . ?
C46A H46D 0.9600 . ?
C46A H46E 0.9600 . ?
C46A H46F 0.9600 . ?
C47A H47D 0.9600 . ?
C47A H47E 0.9600 . ?
C47A H47F 0.9600 . ?
C48A H48D 0.9600 . ?
C48A H48E 0.9600 . ?
C48A H48F 0.9600 . ?

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 C5 111.5(3) . . ?
C27 O3 C5 117.0(3) . . ?
C6 N1 C14 121.2(3) . . ?
O1 C1 C2 107.0(3) . . ?
O2 C1 O1 122.3(4) . . ?
O2 C1 C2 130.7(4) . . ?
C3 C2 C1 109.1(3) . . ?
C3 C2 C4 123.6(3) . 7_657 ?
C4 C2 C1 127.3(3) 7_657 . ?
C2 C3 C4 120.9(3) . . ?
C2 C3 C5 108.9(3) . . ?
C4 C3 C5 130.2(3) . . ?
C2 C4 H4 122.2 7_657 . ?
C3 C4 C2 115.5(3) . 7_657 ?
C3 C4 H4 122.2 . . ?
O1 C5 C3 103.4(3) . . ?
O1 C5 C6 108.9(3) . . ?
O3 C5 O1 109.0(3) . . ?
O3 C5 C3 114.7(3) . . ?
O3 C5 C6 105.9(3) . . ?
C3 C5 C6 114.7(3) . . ?
N1 C6 C5 114.0(3) . . ?
N1 C6 C7 123.7(3) . . ?
C7 C6 C5 122.3(3) . . ?
C6 C7 C8 125.1(3) . . ?
C6 C7 C12 116.4(3) . . ?
C12 C7 C8 118.4(3) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 C7 120.3(3) . . ?
C9 C8 H8 119.9 . . ?
C8 C9 H9 118.5 . . ?
C8 C9 C10 122.9(4) . . ?
C10 C9 H9 118.5 . . ?
C9 C10 C33 119.9(4) . . ?
C11 C10 C9 117.6(3) . . ?
C11 C10 C33 122.5(4) . . ?
C10 C11 H11 118.8 . . ?
C10 C11 C12 122.4(3) . . ?
C12 C11 H11 118.8 . . ?
C7 C12 C11 118.3(3) . . ?
C7 C12 C13 119.5(3) . . ?
C11 C12 C13 122.2(3) . . ?
C12 C13 C21 115.7(3) . . ?
C14 C13 C12 118.8(3) . . ?
C14 C13 C21 125.5(3) . . ?
N1 C14 C13 120.3(3) . . ?
N1 C14 C15 112.7(3) . . ?
C13 C14 C15 127.0(3) . . ?
C16 C15 C14 126.3(11) . . ?
C16 C15 C20 114.3(14) . . ?
C20 C15 C14 119.4(9) . . ?
C16A C15 C14 126.7(9) . . ?
C16A C15 C20A 114.9(11) . . ?
C20A C15 C14 118.4(7) . . ?
C17 C18 C45 122.7(11) . . ?
C17 C18 C19 115.6(13) . . ?
C19 C18 C45 121.7(9) . . ?
C17A C18 C45 122.5(9) . . ?
C17A C18 C19A 115.3(10) . . ?
C19A C18 C45 122.2(7) . . ?
C22 C21 C13 121.1(3) . . ?
C26 C21 C13 122.2(3) . . ?
C26 C21 C22 116.3(3) . . ?
C21 C22 H22 119.1 . . ?
C21 C22 C23 121.7(4) . . ?
C23 C22 H22 119.1 . . ?
C22 C23 H23 119.0 . . ?
C24 C23 C22 122.1(5) . . ?
C24 C23 H23 119.0 . . ?
C23 C24 C25 116.6(4) . . ?
C23 C24 C37 120.9(5) . . ?
C25 C24 C37 122.3(5) . . ?
C24 C25 H25 119.4 . . ?
C24 C25 C26 121.1(4) . . ?
C26 C25 H25 119.4 . . ?
C21 C26 C25 122.0(4) . . ?
C21 C26 H26 119.0 . . ?
C25 C26 H26 119.0 . . ?
C28 C27 O3 118.7(4) . . ?
C32 C27 O3 121.2(4) . . ?
C32 C27 C28 119.9(4) . . ?
C27 C28 H28 120.1 . . ?
C27 C28 C29 119.7(4) . . ?
C29 C28 H28 120.1 . . ?
C28 C29 H29 118.6 . . ?
C30 C29 C28 122.8(5) . . ?
C30 C29 H29 118.6 . . ?
C29 C30 C31 116.0(4) . . ?
C29 C30 C41 123.0(5) . . ?
C31 C30 C41 121.0(5) . . ?
C30 C31 H31 118.7 . . ?
C30 C31 C32 122.7(5) . . ?
C32 C31 H31 118.7 . . ?
C27 C32 C31 118.9(5) . . ?
C27 C32 H32 120.5 . . ?
C31 C32 H32 120.5 . . ?
C34 C33 C10 108.6(4) . . ?
C35 C33 C10 108.6(4) . . ?
C35 C33 C34 109.3(5) . . ?
C36 C33 C10 112.8(4) . . ?
C36 C33 C34 108.1(5) . . ?
C36 C33 C35 109.4(5) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C24 C37 C38 102.0(7) . . ?
C24 C37 C39 106.2(7) . . ?
C24 C37 C40A 103.2(5) . . ?
C39 C37 C38 113.8(9) . . ?
C40 C37 C24 114.8(9) . . ?
C40 C37 C38 109.2(11) . . ?
C40 C37 C39 110.6(11) . . ?
C38A C37 C24 109.3(6) . . ?
C38A C37 C40A 105.6(8) . . ?
C39A C37 C24 115.7(6) . . ?
C39A C37 C38A 110.6(7) . . ?
C39A C37 C40A 111.8(6) . . ?
C30 C41 C42 105.4(15) . . ?
C30 C41 C43A 105.3(7) . . ?
C30 C41 C44A 110.7(6) . . ?
C43 C41 C30 114.6(17) . . ?
C43 C41 C42 109.4(18) . . ?
C43 C41 C44 100(2) . . ?
C44 C41 C30 112.3(11) . . ?
C44 C41 C42 115.3(18) . . ?
C42A C41 C30 110.7(7) . . ?
C42A C41 C43A 108.7(9) . . ?
C42A C41 C44A 109.7(7) . . ?
C44A C41 C43A 111.7(10) . . ?
C18 C45 C48 106.8(6) . . ?
C18 C45 C46A 106.6(6) . . ?
C46 C45 C18 111.2(6) . . ?
C46 C45 C47 111.7(12) . . ?
C46 C45 C48 106.9(10) . . ?
C47 C45 C18 113.0(8) . . ?
C47 C45 C48 106.8(10) . . ?
C47A C45 C18 110.8(8) . . ?
C47A C45 C46A 102.1(10) . . ?
C47A C45 C48A 121.1(11) . . ?
C48A C45 C18 111.8(6) . . ?
C48A C45 C46A 102.5(10) . . ?
C15 C16 H16 118.7 . . ?
C15 C16 C17 123(2) . . ?
C17 C16 H16 118.7 . . ?
C18 C17 H17 119.2 . . ?
C16 C17 C18 122(2) . . ?
C16 C17 H17 119.2 . . ?
C18 C19 H19 119.4 . . ?
C20 C19 C18 121.3(15) . . ?
C20 C19 H19 119.4 . . ?
C15 C20 H20 117.8 . . ?
C19 C20 C15 124.5(16) . . ?
C19 C20 H20 117.8 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C15 C16A H16A 119.0 . . ?
C15 C16A C17A 122.1(15) . . ?
C17A C16A H16A 119.0 . . ?
C18 C17A C16A 123.7(15) . . ?
C18 C17A H17A 118.2 . . ?
C16A C17A H17A 118.2 . . ?
C18 C19A H19A 118.4 . . ?
C18 C19A C20A 123.1(12) . . ?
C20A C19A H19A 118.4 . . ?
C15 C20A H20A 119.6 . . ?
C19A C20A C15 120.8(13) . . ?
C19A C20A H20A 119.6 . . ?
C37 C38A H38D 109.5 . . ?
C37 C38A H38E 109.5 . . ?
C37 C38A H38F 109.5 . . ?
H38D C38A H38E 109.5 . . ?
H38D C38A H38F 109.5 . . ?
H38E C38A H38F 109.5 . . ?
C37 C39A H39D 109.5 . . ?
C37 C39A H39E 109.5 . . ?
C37 C39A H39F 109.5 . . ?
H39D C39A H39E 109.5 . . ?
H39D C39A H39F 109.5 . . ?
H39E C39A H39F 109.5 . . ?
C37 C40A H40D 109.5 . . ?
C37 C40A H40E 109.5 . . ?
C37 C40A H40F 109.5 . . ?
H40D C40A H40E 109.5 . . ?
H40D C40A H40F 109.5 . . ?
H40E C40A H40F 109.5 . . ?
C41 C42A H42D 109.5 . . ?
C41 C42A H42E 109.5 . . ?
C41 C42A H42F 109.5 . . ?
H42D C42A H42E 109.5 . . ?
H42D C42A H42F 109.5 . . ?
H42E C42A H42F 109.5 . . ?
C41 C43A H43D 109.5 . . ?
C41 C43A H43E 109.5 . . ?
C41 C43A H43F 109.5 . . ?
H43D C43A H43E 109.5 . . ?
H43D C43A H43F 109.5 . . ?
H43E C43A H43F 109.5 . . ?
C41 C44A H44D 109.5 . . ?
C41 C44A H44E 109.5 . . ?
C41 C44A H44F 109.5 . . ?
H44D C44A H44E 109.5 . . ?
H44D C44A H44F 109.5 . . ?
H44E C44A H44F 109.5 . . ?
C45 C46A H46D 109.5 . . ?
C45 C46A H46E 109.5 . . ?
C45 C46A H46F 109.5 . . ?
H46D C46A H46E 109.5 . . ?
H46D C46A H46F 109.5 . . ?
H46E C46A H46F 109.5 . . ?
C45 C47A H47D 109.5 . . ?
C45 C47A H47E 109.5 . . ?
C45 C47A H47F 109.5 . . ?
H47D C47A H47E 109.5 . . ?
H47D C47A H47F 109.5 . . ?
H47E C47A H47F 109.5 . . ?
C45 C48A H48D 109.5 . . ?
C45 C48A H48E 109.5 . . ?
C45 C48A H48F 109.5 . . ?
H48D C48A H48E 109.5 . . ?
H48D C48A H48F 109.5 . . ?
H48E C48A H48F 109.5 . . ?

_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_exp_12812
_database_code_depnum_ccdc_archive 'CCDC 2214379'
loop_
_audit_author_name
_audit_author_address
'Kui Wang'
;Harbin Medical University
China
;
_audit_update_record             
;
2022-10-21 deposited with the CCDC.	2023-06-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C33 H39 N O'
_chemical_formula_weight         465.65

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.0536(8)
_cell_length_b                   11.3042(8)
_cell_length_c                   13.7086(11)
_cell_angle_alpha                87.147(7)
_cell_angle_beta                 69.823(7)
_cell_angle_gamma                72.826(7)
_cell_volume                     1394.8(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3727
_cell_measurement_theta_min      4.0910
_cell_measurement_theta_max      71.0170

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            WHITE
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.109
_exptl_crystal_F_000             504
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    0.497
_shelx_estimated_absorpt_T_min   0.943
_shelx_estimated_absorpt_T_max   0.947
_exptl_absorpt_correction_T_min  0.78835
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8567
_diffrn_reflns_av_unetI/netI     0.0550
_diffrn_reflns_av_R_equivalents  0.0450
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         4.100
_diffrn_reflns_theta_max         67.248
_diffrn_reflns_theta_full        67.248
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             4938
_reflns_number_gt                3768
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1692P)²+0.1080P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4938
_refine_ls_number_parameters     325
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0855
_refine_ls_R_factor_gt           0.0666
_refine_ls_wR_factor_ref         0.2410
_refine_ls_wR_factor_gt          0.2054
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_restrained_S_all      1.001
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 -0.29608(19) 0.90500(16) 0.48741(14) 0.0406(5) Uani 1 1 d . . . . .
H1 H -0.367970 0.962926 0.527948 0.049 Uiso 1 1 calc R U . . .
O1 O -0.43096(18) 0.91481(16) 0.38354(14) 0.0554(5) Uani 1 1 d . . . . .
C1 C -0.3134(2) 0.86796(19) 0.40019(17) 0.0396(5) Uani 1 1 d . . . . .
C2 C -0.1874(2) 0.77306(19) 0.33223(16) 0.0373(5) Uani 1 1 d . . . . .
C3 C -0.1945(2) 0.7282(2) 0.24149(18) 0.0427(5) Uani 1 1 d . . . . .
H3 H -0.279391 0.760769 0.224272 0.051 Uiso 1 1 calc R U . . .
C4 C -0.0775(3) 0.6366(2) 0.17753(18) 0.0442(5) Uani 1 1 d . . . . .
H4 H -0.084245 0.608696 0.117232 0.053 Uiso 1 1 calc R U . . .
C5 C 0.0526(2) 0.58406(19) 0.20126(17) 0.0399(5) Uani 1 1 d . . . . .
C6 C 0.0596(2) 0.62823(18) 0.29068(17) 0.0363(5) Uani 1 1 d . . . . .
H6 H 0.144897 0.594603 0.307296 0.044 Uiso 1 1 calc R U . . .
C7 C -0.0584(2) 0.72302(18) 0.35804(16) 0.0352(5) Uani 1 1 d . . . . .
C8 C -0.0519(2) 0.76696(18) 0.45322(16) 0.0353(5) Uani 1 1 d . . . . .
C9 C -0.1712(2) 0.85619(19) 0.51553(16) 0.0360(5) Uani 1 1 d . . . . .
C10 C -0.1842(2) 0.90851(18) 0.61754(16) 0.0371(5) Uani 1 1 d . . . . .
C11 C -0.0700(2) 0.9436(2) 0.63080(17) 0.0419(5) Uani 1 1 d . . . . .
H11 H 0.017926 0.933762 0.574879 0.050 Uiso 1 1 calc R U . . .
C12 C -0.0847(2) 0.9930(2) 0.72598(18) 0.0419(5) Uani 1 1 d . . . . .
H12 H -0.006403 1.016124 0.732131 0.050 Uiso 1 1 calc R U . . .
C13 C -0.2123(2) 1.00866(19) 0.81179(17) 0.0405(5) Uani 1 1 d . . . . .
C14 C -0.3263(3) 0.9734(2) 0.79776(19) 0.0499(6) Uani 1 1 d . . . . .
H14 H -0.413844 0.982491 0.853914 0.060 Uiso 1 1 calc R U . . .
C15 C -0.3136(2) 0.9253(2) 0.70306(18) 0.0467(6) Uani 1 1 d . . . . .
H15 H -0.392773 0.903872 0.696583 0.056 Uiso 1 1 calc R U . . .
C16 C 0.0792(2) 0.71388(18) 0.48695(16) 0.0360(5) Uani 1 1 d . . . . .
C17 C 0.2065(2) 0.7509(2) 0.44633(17) 0.0416(5) Uani 1 1 d . . . . .
H17 H 0.222782 0.792195 0.384913 0.050 Uiso 1 1 calc R U . . .
C18 C 0.3098(2) 0.7270(2) 0.49620(19) 0.0456(6) Uani 1 1 d . . . . .
H18 H 0.392747 0.755000 0.468660 0.055 Uiso 1 1 calc R U . . .
C19 C 0.2921(3) 0.6621(2) 0.58648(18) 0.0449(5) Uani 1 1 d . . . . .
C20 C 0.1724(3) 0.6139(2) 0.6192(2) 0.0492(6) Uani 1 1 d . . . . .
H20 H 0.162735 0.562910 0.675013 0.059 Uiso 1 1 calc R U . . .
C21 C 0.0677(3) 0.6397(2) 0.57117(19) 0.0451(5) Uani 1 1 d . . . . .
H21 H -0.011680 0.606823 0.595688 0.054 Uiso 1 1 calc R U . . .
C22 C 0.1814(3) 0.4810(2) 0.12685(19) 0.0503(6) Uani 1 1 d . . . . .
C23 C 0.1272(4) 0.3692(3) 0.1205(3) 0.0771(9) Uani 1 1 d . . . . .
H23A H 0.205774 0.306410 0.072139 0.116 Uiso 1 1 calc R U . . .
H23B H 0.043698 0.394801 0.097284 0.116 Uiso 1 1 calc R U . . .
H23C H 0.098353 0.336527 0.187979 0.116 Uiso 1 1 calc R U . . .
C24 C 0.2297(4) 0.5286(3) 0.0175(2) 0.0735(9) Uani 1 1 d . . . . .
H24A H 0.268443 0.596392 0.018901 0.110 Uiso 1 1 calc R U . . .
H24B H 0.145916 0.556352 -0.005258 0.110 Uiso 1 1 calc R U . . .
H24C H 0.305150 0.462912 -0.029648 0.110 Uiso 1 1 calc R U . . .
C25 C 0.3138(4) 0.4403(4) 0.1626(3) 0.0996(15) Uani 1 1 d . . . . .
H25A H 0.340333 0.511621 0.174839 0.149 Uiso 1 1 calc R U . . .
H25B H 0.395958 0.385249 0.109888 0.149 Uiso 1 1 calc R U . . .
H25C H 0.288961 0.398045 0.225883 0.149 Uiso 1 1 calc R U . . .
C26 C -0.2313(3) 1.0629(2) 0.91780(19) 0.0495(6) Uani 1 1 d . . . . .
C27 C -0.3701(4) 1.1748(3) 0.9524(3) 0.0814(10) Uani 1 1 d . . . . .
H27A H -0.363375 1.234090 0.899664 0.122 Uiso 1 1 calc R U . . .
H27B H -0.377908 1.212339 1.016261 0.122 Uiso 1 1 calc R U . . .
H27C H -0.456223 1.148360 0.963137 0.122 Uiso 1 1 calc R U . . .
C28 C -0.2456(4) 0.9632(3) 0.9976(2) 0.0727(9) Uani 1 1 d . . . . .
H28A H -0.259951 0.997342 1.064521 0.109 Uiso 1 1 calc R U . . .
H28B H -0.156747 0.894284 0.976283 0.109 Uiso 1 1 calc R U . . .
H28C H -0.328963 0.935576 1.002057 0.109 Uiso 1 1 calc R U . . .
C29 C -0.0996(3) 1.1060(3) 0.9139(2) 0.0590(7) Uani 1 1 d . . . . .
H29A H -0.087738 1.167594 0.863434 0.088 Uiso 1 1 calc R U . . .
H29B H -0.011257 1.036600 0.894592 0.088 Uiso 1 1 calc R U . . .
H29C H -0.116939 1.140951 0.981140 0.088 Uiso 1 1 calc R U . . .
C30 C 0.3920(3) 0.6514(3) 0.6513(2) 0.0598(7) Uani 1 1 d . . . . .
C31 C 0.3252(6) 0.7638(5) 0.7275(4) 0.150(3) Uani 1 1 d . . . . .
H31A H 0.222487 0.771806 0.764903 0.224 Uiso 1 1 calc R U . . .
H31B H 0.333419 0.836917 0.690113 0.224 Uiso 1 1 calc R U . . .
H31C H 0.377376 0.753835 0.775722 0.224 Uiso 1 1 calc R U . . .
C32 C 0.4033(5) 0.5319(5) 0.7102(4) 0.1157(17) Uani 1 1 d . . . . .
H32A H 0.481297 0.518429 0.738515 0.174 Uiso 1 1 calc R U . . .
H32B H 0.424796 0.463065 0.663246 0.174 Uiso 1 1 calc R U . . .
H32C H 0.310913 0.539418 0.765747 0.174 Uiso 1 1 calc R U . . .
C33 C 0.5501(4) 0.6453(4) 0.5842(3) 0.0935(12) Uani 1 1 d . . . . .
H33A H 0.550364 0.720869 0.549143 0.140 Uiso 1 1 calc R U . . .
H33B H 0.589914 0.576547 0.533741 0.140 Uiso 1 1 calc R U . . .
H33C H 0.609851 0.634455 0.627447 0.140 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C1 1.368(3) . ?
N1 C9 1.390(2) . ?
O1 C1 1.239(3) . ?
C1 C2 1.451(3) . ?
C2 C3 1.398(3) . ?
C2 C7 1.411(3) . ?
C3 C4 1.372(3) . ?
C4 C5 1.409(3) . ?
C5 C6 1.378(3) . ?
C5 C22 1.546(3) . ?
C6 C7 1.415(3) . ?
C7 C8 1.448(3) . ?
C8 C9 1.360(3) . ?
C8 C16 1.496(3) . ?
C9 C10 1.494(3) . ?
C10 C15 1.388(3) . ?
C10 C11 1.388(3) . ?
C11 C12 1.388(3) . ?
C12 C13 1.381(3) . ?
C13 C14 1.392(3) . ?
C13 C26 1.534(3) . ?
C14 C15 1.383(3) . ?
C16 C17 1.387(3) . ?
C16 C21 1.385(3) . ?
C17 C18 1.387(3) . ?
C18 C19 1.391(3) . ?
C19 C20 1.392(3) . ?
C19 C30 1.532(3) . ?
C20 C21 1.381(3) . ?
C22 C25 1.513(4) . ?
C22 C24 1.531(4) . ?
C22 C23 1.533(4) . ?
C26 C29 1.524(4) . ?
C26 C27 1.528(4) . ?
C26 C28 1.534(4) . ?
C30 C31 1.516(5) . ?
C30 C33 1.519(4) . ?
C30 C32 1.534(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 N1 C9 125.00(17) . . ?
O1 C1 N1 120.11(18) . . ?
O1 C1 C2 124.26(19) . . ?
N1 C1 C2 115.63(18) . . ?
C3 C2 C7 119.34(19) . . ?
C3 C2 C1 120.05(19) . . ?
C7 C2 C1 120.59(19) . . ?
C4 C3 C2 120.75(19) . . ?
C3 C4 C5 121.41(19) . . ?
C6 C5 C4 117.88(19) . . ?
C6 C5 C22 122.58(19) . . ?
C4 C5 C22 119.53(19) . . ?
C5 C6 C7 122.22(19) . . ?
C2 C7 C6 118.40(19) . . ?
C2 C7 C8 119.59(19) . . ?
C6 C7 C8 121.99(18) . . ?
C9 C8 C7 118.73(18) . . ?
C9 C8 C16 119.17(18) . . ?
C7 C8 C16 122.06(18) . . ?
C8 C9 N1 120.42(18) . . ?
C8 C9 C10 125.40(18) . . ?
N1 C9 C10 114.17(17) . . ?
C15 C10 C11 117.35(19) . . ?
C15 C10 C9 120.55(19) . . ?
C11 C10 C9 122.09(19) . . ?
C12 C11 C10 121.2(2) . . ?
C13 C12 C11 121.8(2) . . ?
C12 C13 C14 116.6(2) . . ?
C12 C13 C26 122.8(2) . . ?
C14 C13 C26 120.6(2) . . ?
C15 C14 C13 122.2(2) . . ?
C14 C15 C10 120.9(2) . . ?
C17 C16 C21 117.71(19) . . ?
C17 C16 C8 121.76(19) . . ?
C21 C16 C8 119.86(19) . . ?
C16 C17 C18 120.8(2) . . ?
C17 C18 C19 121.5(2) . . ?
C18 C19 C20 116.6(2) . . ?
C18 C19 C30 122.1(2) . . ?
C20 C19 C30 121.2(2) . . ?
C21 C20 C19 121.8(2) . . ?
C20 C21 C16 120.9(2) . . ?
C25 C22 C24 108.9(3) . . ?
C25 C22 C23 109.3(3) . . ?
C24 C22 C23 107.9(2) . . ?
C25 C22 C5 111.88(19) . . ?
C24 C22 C5 109.5(2) . . ?
C23 C22 C5 109.3(2) . . ?
C29 C26 C27 107.8(2) . . ?
C29 C26 C28 108.1(2) . . ?
C27 C26 C28 110.1(3) . . ?
C29 C26 C13 112.1(2) . . ?
C27 C26 C13 109.5(2) . . ?
C28 C26 C13 109.18(19) . . ?
C31 C30 C33 109.9(4) . . ?
C31 C30 C19 107.7(2) . . ?
C33 C30 C19 112.2(2) . . ?
C31 C30 C32 110.2(4) . . ?
C33 C30 C32 105.9(3) . . ?
C19 C30 C32 110.9(2) . . ?

_refine_diff_density_max         0.274
_refine_diff_density_min         -0.259
_refine_diff_density_rms         0.059



####################################################################### 
# 
# 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_221108_wqangz_041790_0m
_database_code_depnum_ccdc_archive 'CCDC 2219568'
loop_
_audit_author_name
_audit_author_address
'Kui Wang'
;Harbin Medical University
China
;
_audit_update_record             
;
2022-11-14 deposited with the CCDC.	2023-06-19 downloaded from the CCDC.
;
_audit_creation_date             2022-11-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C H2 Cl2), C96 H104 N2 O2, H2 O'
_chemical_formula_sum            'C98 H110 Cl4 N2 O3'
_chemical_formula_weight         1505.67
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3281 0.5435 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.5020(2)
_cell_length_b                   14.6919(3)
_cell_length_c                   14.9178(3)
_cell_angle_alpha                97.6770(10)
_cell_angle_beta                 105.0460(10)
_cell_angle_gamma                94.2730(10)
_cell_volume                     2188.52(8)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9904
_cell_measurement_temperature    193.00
_cell_measurement_theta_max      59.43
_cell_measurement_theta_min      3.82
_shelx_estimated_absorpt_T_max   0.902
_shelx_estimated_absorpt_T_min   0.875
_exptl_absorpt_coefficient_mu    1.056
_exptl_absorpt_correction_T_max  0.7518
_exptl_absorpt_correction_T_min  0.6578
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0602 before and 0.0437 after correction.
The Ratio of minimum to maximum transmission is 0.8750.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.142
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             804
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_av_unetI/netI     0.0416
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.942
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            26034
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.942
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         60.411
_diffrn_reflns_theta_min         3.817
_diffrn_ambient_temperature      193.00
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON II'
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Metaljet PHOTON II'
_diffrn_measurement_method       'ω and φ shutterless scans'
_diffrn_measurement_specimen_support 'nylon loop'
_diffrn_radiation_monochromator  'Helios Multi-layer Optic'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   MetalJet
_diffrn_source_current           2.23
_diffrn_source_power             0.1554533
_diffrn_source_type              'Liquid Metal source'
_diffrn_source_voltage           69.71
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6723
_reflns_number_total             9413
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2019)'
_computing_data_collection       'APEX4 V2022.1-1 (Bruker, 2022)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.860
_refine_diff_density_min         -0.900
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     499
_refine_ls_number_reflns         9413
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0964
_refine_ls_R_factor_gt           0.0690
_refine_ls_restrained_S_all      1.043
_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)+(0.0893P)²+1.8556P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1803
_refine_ls_wR_factor_ref         0.1996
_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, All O(H,H) groups
2. Others
 Fixed Sof: O2(0.5) H2A(0.5) H2B(0.5)
3.a Riding coordinates:
 O2(H2A,H2B)
3.b Secondary CH2 refined with riding coordinates:
 C98(H98A,H98B)
3.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C21(H21), C6(H6), C40(H40), C15(H15), C18(H18), C39(H39), C19(H19),
 C10(H10), C29(H29), C25(H25), C9(H9), C28(H28), C26(H26), C36(H36), C37(H37)
3.d Idealised Me refined as rotating group:
 C48(H48A,H48B,H48C), C32(H32A,H32B,H32C), C47(H47A,H47B,H47C), C46(H46A,H46B,
 H46C), C44(H44A,H44B,H44C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C), C33(H33A,
 H33B,H33C), C31(H31A,H31B,H31C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C1(H1A,H1B,
 H1C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl2 Cl 0.34344(12) 0.69986(8) 1.01680(6) 0.0897(4) Uani 1 1 d . . . . .
Cl1 Cl 0.10987(11) 0.62221(11) 0.87038(8) 0.1035(4) Uani 1 1 d . . . . .
O1 O 0.27647(17) 0.60309(11) 0.70356(11) 0.0361(4) Uani 1 1 d . . . . .
N1 N 0.32244(18) 0.63895(12) 0.56965(12) 0.0274(4) Uani 1 1 d . . . . .
C11 C 0.2202(2) 0.53768(14) 0.42423(15) 0.0271(5) Uani 1 1 d . . . . .
C16 C 0.3263(2) 0.59744(15) 0.47869(15) 0.0270(5) Uani 1 1 d . . . . .
C12 C 0.1075(2) 0.51745(15) 0.46045(15) 0.0284(5) Uani 1 1 d . . . . .
C24 C 0.5550(2) 0.85923(15) 0.61717(16) 0.0291(5) Uani 1 1 d . . . . .
C22 C 0.5287(2) 0.70815(15) 0.50252(15) 0.0280(5) Uani 1 1 d . . . . .
C23 C 0.4920(2) 0.76204(15) 0.57966(15) 0.0280(5) Uani 1 1 d . . . . .
C17 C 0.4499(2) 0.62480(15) 0.45503(15) 0.0278(5) Uani 1 1 d . . . . .
C7 C 0.1942(2) 0.54204(16) 0.25290(16) 0.0329(5) Uani 1 1 d . . . . .
H7 H 0.176796 0.604590 0.262706 0.040 Uiso 1 1 calc R U . . .
C34 C 0.3958(2) 0.72607(15) 0.61359(15) 0.0274(5) Uani 1 1 d . . . . .
C14 C 0.2442(2) 0.59439(15) 0.61808(16) 0.0296(5) Uani 1 1 d . . . . .
C13 C 0.1193(2) 0.54410(15) 0.55710(15) 0.0280(5) Uani 1 1 d . . . . .
C35 C 0.3463(2) 0.77934(15) 0.68669(16) 0.0290(5) Uani 1 1 d . . . . .
C21 C 0.6389(2) 0.73838(17) 0.47324(16) 0.0322(5) Uani 1 1 d . . . . .
H21 H 0.689328 0.795569 0.504107 0.039 Uiso 1 1 calc R U . . .
C6 C 0.1998(3) 0.50206(17) 0.16477(17) 0.0356(5) Uani 1 1 d . . . . .
H6 H 0.187944 0.538259 0.115625 0.043 Uiso 1 1 calc R U . . .
C5 C 0.2222(2) 0.41056(17) 0.14641(16) 0.0342(5) Uani 1 1 d . . . . .
C27 C 0.6662(2) 1.04442(15) 0.69011(16) 0.0318(5) Uani 1 1 d . . . . .
C40 C 0.4291(2) 0.81731(17) 0.77386(16) 0.0337(5) Uani 1 1 d . . . . .
H40 H 0.519607 0.806099 0.789316 0.040 Uiso 1 1 calc R U . . .
C8 C 0.2137(2) 0.49221(15) 0.32725(15) 0.0273(5) Uani 1 1 d . . . . .
C15 C 0.0151(2) 0.52722(15) 0.59601(16) 0.0287(5) Uani 1 1 d . . . . .
H15 H 0.026973 0.546066 0.661374 0.034 Uiso 1 1 calc R U . . .
C18 C 0.4944(2) 0.57127(17) 0.38664(17) 0.0342(5) Uani 1 1 d . . . . .
H18 H 0.447730 0.512357 0.357722 0.041 Uiso 1 1 calc R U . . .
C39 C 0.3827(3) 0.87145(18) 0.83915(18) 0.0396(6) Uani 1 1 d . . . . .
H39 H 0.442405 0.897152 0.898272 0.048 Uiso 1 1 calc R U . . .
C20 C 0.6772(2) 0.68813(18) 0.40094(17) 0.0351(5) Uani 1 1 d . . . . .
C19 C 0.6050(2) 0.60264(18) 0.36041(17) 0.0361(5) Uani 1 1 d . . . . .
H19 H 0.632200 0.564817 0.313568 0.043 Uiso 1 1 calc R U . . .
C10 C 0.2353(3) 0.36004(17) 0.21963(17) 0.0388(6) Uani 1 1 d . . . . .
H10 H 0.248155 0.296602 0.208958 0.047 Uiso 1 1 calc R U . . .
C29 C 0.4834(2) 0.93272(17) 0.59717(19) 0.0399(6) Uani 1 1 d . . . . .
H29 H 0.394756 0.920912 0.558157 0.048 Uiso 1 1 calc R U . . .
C25 C 0.6839(2) 0.87981(16) 0.67405(18) 0.0362(5) Uani 1 1 d . . . . .
H25 H 0.736254 0.830996 0.688612 0.043 Uiso 1 1 calc R U . . .
C9 C 0.2300(3) 0.39984(16) 0.30849(16) 0.0345(5) Uani 1 1 d . . . . .
H9 H 0.237770 0.362951 0.356897 0.041 Uiso 1 1 calc R U . . .
C28 C 0.5379(3) 1.02302(17) 0.6327(2) 0.0408(6) Uani 1 1 d . . . . .
H28 H 0.485816 1.071769 0.617301 0.049 Uiso 1 1 calc R U . . .
C26 C 0.7379(2) 0.97077(17) 0.71018(18) 0.0376(6) Uani 1 1 d . . . . .
H26 H 0.826182 0.982683 0.749652 0.045 Uiso 1 1 calc R U . . .
C38 C 0.2510(3) 0.88918(18) 0.82053(18) 0.0398(6) Uani 1 1 d . . . . .
C36 C 0.2147(2) 0.79726(19) 0.66706(18) 0.0402(6) Uani 1 1 d . . . . .
H36 H 0.155440 0.772428 0.607488 0.048 Uiso 1 1 calc R U . . .
C30 C 0.7269(3) 1.14539(17) 0.72614(19) 0.0397(6) Uani 1 1 d . . . . .
C37 C 0.1687(3) 0.8506(2) 0.7328(2) 0.0458(7) Uani 1 1 d . . . . .
H37 H 0.077968 0.861232 0.717545 0.055 Uiso 1 1 calc R U . . .
C45 C 0.7971(3) 0.7262(2) 0.37113(19) 0.0439(6) Uani 1 1 d . . . . .
C2 C 0.2353(3) 0.3703(2) 0.04909(18) 0.0471(7) Uani 1 1 d . . . . .
C48 C 0.9216(3) 0.7298(2) 0.4526(2) 0.0487(7) Uani 1 1 d . . . . .
H48A H 0.999676 0.751812 0.433719 0.073 Uiso 1 1 calc R U . . .
H48B H 0.930933 0.667823 0.469083 0.073 Uiso 1 1 calc R U . . .
H48C H 0.913995 0.772096 0.507102 0.073 Uiso 1 1 calc R U . . .
C32 C 0.6233(3) 1.20636(19) 0.7449(2) 0.0514(7) Uani 1 1 d . . . . .
H32A H 0.666052 1.269041 0.772441 0.077 Uiso 1 1 calc R U . . .
H32B H 0.580230 1.181148 0.788629 0.077 Uiso 1 1 calc R U . . .
H32C H 0.556562 1.208272 0.685641 0.077 Uiso 1 1 calc R U . . .
C41 C 0.1959(3) 0.9493(2) 0.8902(2) 0.0528(7) Uani 1 1 d . . . . .
C98 C 0.2787(3) 0.6501(3) 0.8986(2) 0.0587(8) Uani 1 1 d . . . . .
H98A H 0.299804 0.693989 0.858192 0.070 Uiso 1 1 calc R U . . .
H98B H 0.321127 0.593563 0.886053 0.070 Uiso 1 1 calc R U . . .
C47 C 0.7787(3) 0.8228(3) 0.3469(3) 0.0766(12) Uani 1 1 d . . . . .
H47A H 0.764552 0.862713 0.400774 0.115 Uiso 1 1 calc R U . . .
H47B H 0.701436 0.819311 0.292495 0.115 Uiso 1 1 calc R U . . .
H47C H 0.858096 0.848397 0.331927 0.115 Uiso 1 1 calc R U . . .
C46 C 0.8174(3) 0.6631(3) 0.2860(2) 0.0694(10) Uani 1 1 d . . . . .
H46A H 0.896315 0.688473 0.270199 0.104 Uiso 1 1 calc R U . . .
H46B H 0.739443 0.659789 0.232149 0.104 Uiso 1 1 calc R U . . .
H46C H 0.829315 0.601048 0.301580 0.104 Uiso 1 1 calc R U . . .
C44 C 0.0751(4) 0.8964(3) 0.9063(3) 0.0723(10) Uani 1 1 d . . . . .
H44A H 0.100786 0.840057 0.931218 0.108 Uiso 1 1 calc R U . . .
H44B H 0.005838 0.879955 0.846649 0.108 Uiso 1 1 calc R U . . .
H44C H 0.041178 0.935392 0.951505 0.108 Uiso 1 1 calc R U . . .
C42 C 0.2987(4) 0.9792(3) 0.9855(3) 0.0840(13) Uani 1 1 d . . . . .
H42A H 0.257714 1.013909 1.029214 0.126 Uiso 1 1 calc R U . . .
H42B H 0.373335 1.018540 0.977536 0.126 Uiso 1 1 calc R U . . .
H42C H 0.330935 0.924399 1.010684 0.126 Uiso 1 1 calc R U . . .
C43 C 0.1535(4) 1.0355(2) 0.8482(3) 0.0774(11) Uani 1 1 d . . . . .
H43A H 0.086292 1.016894 0.787749 0.116 Uiso 1 1 calc R U . . .
H43B H 0.230753 1.070441 0.838582 0.116 Uiso 1 1 calc R U . . .
H43C H 0.116173 1.074421 0.891351 0.116 Uiso 1 1 calc R U . . .
O2 O 0.9306(5) 0.9764(2) 0.5682(3) 0.0669(14) Uani 0.5 1 d . . P . .
H2A H 0.988783 0.959992 0.538810 0.100 Uiso 0.5 1 d R U P . .
H2B H 0.873003 1.005611 0.533270 0.100 Uiso 0.5 1 d R U P . .
C33 C 0.7777(5) 1.1805(2) 0.6478(3) 0.0969(17) Uani 1 1 d . . . . .
H33A H 0.703807 1.175665 0.590974 0.145 Uiso 1 1 calc R U . . .
H33B H 0.845773 1.142899 0.634192 0.145 Uiso 1 1 calc R U . . .
H33C H 0.816031 1.245155 0.668247 0.145 Uiso 1 1 calc R U . . .
C31 C 0.8374(4) 1.1550(2) 0.8154(4) 0.1065(19) Uani 1 1 d . . . . .
H31A H 0.864405 1.220714 0.840694 0.160 Uiso 1 1 calc R U . . .
H31B H 0.913230 1.126391 0.802083 0.160 Uiso 1 1 calc R U . . .
H31C H 0.806570 1.124275 0.861558 0.160 Uiso 1 1 calc R U . . .
C3 C 0.3554(4) 0.4226(3) 0.0325(3) 0.0882(14) Uani 1 1 d . . . . .
H3A H 0.344255 0.488494 0.036450 0.132 Uiso 1 1 calc R U . . .
H3B H 0.363925 0.398742 -0.029972 0.132 Uiso 1 1 calc R U . . .
H3C H 0.435569 0.414227 0.080423 0.132 Uiso 1 1 calc R U . . .
C4 C 0.1127(4) 0.3837(4) -0.0268(2) 0.0898(14) Uani 1 1 d . . . . .
H4A H 0.033359 0.354731 -0.014222 0.135 Uiso 1 1 calc R U . . .
H4B H 0.119552 0.355052 -0.088309 0.135 Uiso 1 1 calc R U . . .
H4C H 0.106411 0.449920 -0.026594 0.135 Uiso 1 1 calc R U . . .
C1 C 0.2502(7) 0.2685(3) 0.0400(3) 0.115(2) Uani 1 1 d . . . . .
H1A H 0.333120 0.258805 0.084379 0.173 Uiso 1 1 calc R U . . .
H1B H 0.252221 0.245258 -0.024244 0.173 Uiso 1 1 calc R U . . .
H1C H 0.175100 0.235295 0.054058 0.173 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl2 C98 1.751(3) . ?
Cl1 C98 1.717(4) . ?
O1 C14 1.218(3) . ?
N1 C16 1.423(3) . ?
N1 C34 1.424(3) . ?
N1 C14 1.407(3) . ?
C11 C16 1.366(3) . ?
C11 C12 1.450(3) . ?
C11 C8 1.493(3) . ?
C16 C17 1.473(3) . ?
C12 C13 1.413(3) . ?
C12 C15 1.400(3) 2_566 ?
C24 C23 1.498(3) . ?
C24 C29 1.382(3) . ?
C24 C25 1.385(3) . ?
C22 C23 1.461(3) . ?
C22 C17 1.414(3) . ?
C22 C21 1.401(3) . ?
C23 C34 1.346(3) . ?
C17 C18 1.402(3) . ?
C7 H7 0.9500 . ?
C7 C6 1.384(3) . ?
C7 C8 1.389(3) . ?
C34 C35 1.483(3) . ?
C14 C13 1.467(3) . ?
C13 C15 1.387(3) . ?
C35 C40 1.380(3) . ?
C35 C36 1.389(3) . ?
C21 H21 0.9500 . ?
C21 C20 1.388(3) . ?
C6 H6 0.9500 . ?
C6 C5 1.385(3) . ?
C5 C10 1.385(3) . ?
C5 C2 1.537(3) . ?
C27 C28 1.383(3) . ?
C27 C26 1.385(4) . ?
C27 C30 1.537(3) . ?
C40 H40 0.9500 . ?
C40 C39 1.385(3) . ?
C8 C9 1.381(3) . ?
C15 H15 0.9500 . ?
C18 H18 0.9500 . ?
C18 C19 1.386(3) . ?
C39 H39 0.9500 . ?
C39 C38 1.389(4) . ?
C20 C19 1.391(4) . ?
C20 C45 1.532(3) . ?
C19 H19 0.9500 . ?
C10 H10 0.9500 . ?
C10 C9 1.392(3) . ?
C29 H29 0.9500 . ?
C29 C28 1.382(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.391(3) . ?
C9 H9 0.9500 . ?
C28 H28 0.9500 . ?
C26 H26 0.9500 . ?
C38 C37 1.386(4) . ?
C38 C41 1.529(4) . ?
C36 H36 0.9500 . ?
C36 C37 1.382(4) . ?
C30 C32 1.517(4) . ?
C30 C33 1.536(5) . ?
C30 C31 1.504(4) . ?
C37 H37 0.9500 . ?
C45 C48 1.528(4) . ?
C45 C47 1.524(5) . ?
C45 C46 1.540(4) . ?
C2 C3 1.520(5) . ?
C2 C4 1.522(5) . ?
C2 C1 1.506(5) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C41 C44 1.528(5) . ?
C41 C42 1.532(5) . ?
C41 C43 1.532(5) . ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
O2 H2A 0.8699 . ?
O2 H2B 0.8699 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C16 N1 C34 121.45(17) . . ?
C14 N1 C16 120.16(17) . . ?
C14 N1 C34 118.39(17) . . ?
C16 C11 C12 119.53(19) . . ?
C16 C11 C8 122.71(19) . . ?
C12 C11 C8 117.75(18) . . ?
N1 C16 C17 113.89(18) . . ?
C11 C16 N1 118.75(18) . . ?
C11 C16 C17 127.35(19) . . ?
C13 C12 C11 119.47(19) . . ?
C15 C12 C11 123.22(19) 2_566 . ?
C15 C12 C13 117.32(19) 2_566 . ?
C29 C24 C23 120.2(2) . . ?
C29 C24 C25 117.2(2) . . ?
C25 C24 C23 122.6(2) . . ?
C17 C22 C23 119.34(19) . . ?
C21 C22 C23 121.3(2) . . ?
C21 C22 C17 119.3(2) . . ?
C22 C23 C24 120.22(19) . . ?
C34 C23 C24 119.8(2) . . ?
C34 C23 C22 119.84(19) . . ?
C22 C17 C16 119.66(19) . . ?
C18 C17 C16 122.7(2) . . ?
C18 C17 C22 117.6(2) . . ?
C6 C7 H7 119.5 . . ?
C6 C7 C8 121.1(2) . . ?
C8 C7 H7 119.5 . . ?
N1 C34 C35 116.28(18) . . ?
C23 C34 N1 120.26(19) . . ?
C23 C34 C35 122.75(19) . . ?
O1 C14 N1 121.3(2) . . ?
O1 C14 C13 124.5(2) . . ?
N1 C14 C13 114.00(19) . . ?
C12 C13 C14 119.11(19) . . ?
C15 C13 C12 122.3(2) . . ?
C15 C13 C14 118.56(19) . . ?
C40 C35 C34 122.0(2) . . ?
C40 C35 C36 117.6(2) . . ?
C36 C35 C34 120.3(2) . . ?
C22 C21 H21 118.7 . . ?
C20 C21 C22 122.7(2) . . ?
C20 C21 H21 118.7 . . ?
C7 C6 H6 119.2 . . ?
C7 C6 C5 121.7(2) . . ?
C5 C6 H6 119.2 . . ?
C6 C5 C2 120.0(2) . . ?
C10 C5 C6 117.0(2) . . ?
C10 C5 C2 123.0(2) . . ?
C28 C27 C26 116.7(2) . . ?
C28 C27 C30 121.1(2) . . ?
C26 C27 C30 122.2(2) . . ?
C35 C40 H40 119.4 . . ?
C35 C40 C39 121.1(2) . . ?
C39 C40 H40 119.4 . . ?
C7 C8 C11 121.0(2) . . ?
C9 C8 C11 121.4(2) . . ?
C9 C8 C7 117.6(2) . . ?
C12 C15 H15 119.8 2_566 . ?
C13 C15 C12 120.4(2) . 2_566 ?
C13 C15 H15 119.8 . . ?
C17 C18 H18 119.4 . . ?
C19 C18 C17 121.3(2) . . ?
C19 C18 H18 119.4 . . ?
C40 C39 H39 119.1 . . ?
C40 C39 C38 121.8(2) . . ?
C38 C39 H39 119.1 . . ?
C21 C20 C19 117.1(2) . . ?
C21 C20 C45 120.0(2) . . ?
C19 C20 C45 122.9(2) . . ?
C18 C19 C20 121.7(2) . . ?
C18 C19 H19 119.2 . . ?
C20 C19 H19 119.2 . . ?
C5 C10 H10 119.2 . . ?
C5 C10 C9 121.7(2) . . ?
C9 C10 H10 119.2 . . ?
C24 C29 H29 119.3 . . ?
C28 C29 C24 121.4(2) . . ?
C28 C29 H29 119.3 . . ?
C24 C25 H25 119.5 . . ?
C24 C25 C26 121.1(2) . . ?
C26 C25 H25 119.5 . . ?
C8 C9 C10 120.9(2) . . ?
C8 C9 H9 119.5 . . ?
C10 C9 H9 119.5 . . ?
C27 C28 H28 119.1 . . ?
C29 C28 C27 121.9(2) . . ?
C29 C28 H28 119.1 . . ?
C27 C26 C25 121.7(2) . . ?
C27 C26 H26 119.1 . . ?
C25 C26 H26 119.1 . . ?
C39 C38 C41 123.5(2) . . ?
C37 C38 C39 116.6(2) . . ?
C37 C38 C41 119.9(2) . . ?
C35 C36 H36 119.5 . . ?
C37 C36 C35 121.0(2) . . ?
C37 C36 H36 119.5 . . ?
C32 C30 C27 111.4(2) . . ?
C32 C30 C33 107.2(3) . . ?
C33 C30 C27 107.4(2) . . ?
C31 C30 C27 112.2(2) . . ?
C31 C30 C32 107.9(3) . . ?
C31 C30 C33 110.7(4) . . ?
C38 C37 H37 119.1 . . ?
C36 C37 C38 121.9(2) . . ?
C36 C37 H37 119.1 . . ?
C20 C45 C46 111.7(2) . . ?
C48 C45 C20 108.5(2) . . ?
C48 C45 C46 107.3(2) . . ?
C47 C45 C20 109.8(2) . . ?
C47 C45 C48 110.1(3) . . ?
C47 C45 C46 109.4(3) . . ?
C3 C2 C5 108.4(2) . . ?
C3 C2 C4 108.3(3) . . ?
C4 C2 C5 109.8(2) . . ?
C1 C2 C5 112.6(2) . . ?
C1 C2 C3 109.6(4) . . ?
C1 C2 C4 108.1(4) . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C38 C41 C42 112.1(3) . . ?
C38 C41 C43 108.3(3) . . ?
C44 C41 C38 110.2(2) . . ?
C44 C41 C42 108.2(3) . . ?
C44 C41 C43 109.0(3) . . ?
C43 C41 C42 109.1(3) . . ?
Cl2 C98 H98A 109.3 . . ?
Cl2 C98 H98B 109.3 . . ?
Cl1 C98 Cl2 111.59(18) . . ?
Cl1 C98 H98A 109.3 . . ?
Cl1 C98 H98B 109.3 . . ?
H98A C98 H98B 108.0 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
H2A O2 H2B 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C14 C13 C12 -163.2(2) . . . . ?
O1 C14 C13 C15 19.0(4) . . . . ?
N1 C16 C17 C22 -22.2(3) . . . . ?
N1 C16 C17 C18 157.6(2) . . . . ?
N1 C34 C35 C40 131.0(2) . . . . ?
N1 C34 C35 C36 -52.8(3) . . . . ?
N1 C14 C13 C12 21.2(3) . . . . ?
N1 C14 C13 C15 -156.6(2) . . . . ?
C11 C16 C17 C22 158.5(2) . . . . ?
C11 C16 C17 C18 -21.6(4) . . . . ?
C11 C12 C13 C14 2.0(3) . . . . ?
C11 C12 C13 C15 179.7(2) . . . . ?
C11 C8 C9 C10 -174.4(2) . . . . ?
C16 N1 C34 C23 -14.2(3) . . . . ?
C16 N1 C34 C35 156.5(2) . . . . ?
C16 N1 C14 O1 148.7(2) . . . . ?
C16 N1 C14 C13 -35.6(3) . . . . ?
C16 C11 C12 C13 -12.9(3) . . . . ?
C16 C11 C12 C15 166.6(2) . . . 2_566 ?
C16 C11 C8 C7 -72.6(3) . . . . ?
C16 C11 C8 C9 105.9(3) . . . . ?
C16 C17 C18 C19 174.5(2) . . . . ?
C12 C11 C16 N1 -0.6(3) . . . . ?
C12 C11 C16 C17 178.6(2) . . . . ?
C12 C11 C8 C7 106.7(3) . . . . ?
C12 C11 C8 C9 -74.8(3) . . . . ?
C12 C13 C15 C12 -0.2(4) . . . 2_566 ?
C24 C23 C34 N1 171.1(2) . . . . ?
C24 C23 C34 C35 1.1(3) . . . . ?
C24 C29 C28 C27 -0.2(4) . . . . ?
C24 C25 C26 C27 -0.8(4) . . . . ?
C22 C23 C34 N1 -5.2(3) . . . . ?
C22 C23 C34 C35 -175.2(2) . . . . ?
C22 C17 C18 C19 -5.7(4) . . . . ?
C22 C21 C20 C19 -3.0(4) . . . . ?
C22 C21 C20 C45 178.8(2) . . . . ?
C23 C24 C29 C28 178.4(2) . . . . ?
C23 C24 C25 C26 -177.9(2) . . . . ?
C23 C22 C17 C16 5.0(3) . . . . ?
C23 C22 C17 C18 -174.9(2) . . . . ?
C23 C22 C21 C20 179.2(2) . . . . ?
C23 C34 C35 C40 -58.6(3) . . . . ?
C23 C34 C35 C36 117.6(3) . . . . ?
C17 C22 C23 C24 -166.8(2) . . . . ?
C17 C22 C23 C34 9.5(3) . . . . ?
C17 C22 C21 C20 -2.2(4) . . . . ?
C17 C18 C19 C20 0.4(4) . . . . ?
C7 C6 C5 C10 1.7(4) . . . . ?
C7 C6 C5 C2 -176.6(2) . . . . ?
C7 C8 C9 C10 4.1(4) . . . . ?
C34 N1 C16 C11 -153.5(2) . . . . ?
C34 N1 C16 C17 27.2(3) . . . . ?
C34 N1 C14 O1 -31.8(3) . . . . ?
C34 N1 C14 C13 143.9(2) . . . . ?
C34 C35 C40 C39 176.1(2) . . . . ?
C34 C35 C36 C37 -176.8(2) . . . . ?
C14 N1 C16 C11 26.0(3) . . . . ?
C14 N1 C16 C17 -153.3(2) . . . . ?
C14 N1 C34 C23 166.3(2) . . . . ?
C14 N1 C34 C35 -23.0(3) . . . . ?
C14 C13 C15 C12 177.6(2) . . . 2_566 ?
C35 C40 C39 C38 0.7(4) . . . . ?
C35 C36 C37 C38 0.5(5) . . . . ?
C21 C22 C23 C24 11.7(3) . . . . ?
C21 C22 C23 C34 -172.0(2) . . . . ?
C21 C22 C17 C16 -173.6(2) . . . . ?
C21 C22 C17 C18 6.5(3) . . . . ?
C21 C20 C19 C18 4.0(4) . . . . ?
C21 C20 C45 C48 65.6(3) . . . . ?
C21 C20 C45 C47 -54.8(3) . . . . ?
C21 C20 C45 C46 -176.4(3) . . . . ?
C6 C7 C8 C11 174.3(2) . . . . ?
C6 C7 C8 C9 -4.2(4) . . . . ?
C6 C5 C10 C9 -1.8(4) . . . . ?
C6 C5 C2 C3 62.4(4) . . . . ?
C6 C5 C2 C4 -55.7(4) . . . . ?
C6 C5 C2 C1 -176.2(4) . . . . ?
C5 C10 C9 C8 -1.1(4) . . . . ?
C40 C35 C36 C37 -0.4(4) . . . . ?
C40 C39 C38 C37 -0.6(4) . . . . ?
C40 C39 C38 C41 -179.4(3) . . . . ?
C8 C11 C16 N1 178.7(2) . . . . ?
C8 C11 C16 C17 -2.1(4) . . . . ?
C8 C11 C12 C13 167.8(2) . . . . ?
C8 C11 C12 C15 -12.7(3) . . . 2_566 ?
C8 C7 C6 C5 1.3(4) . . . . ?
C15 C12 C13 C14 -177.6(2) 2_566 . . . ?
C15 C12 C13 C15 0.1(4) 2_566 . . . ?
C39 C38 C37 C36 0.0(4) . . . . ?
C39 C38 C41 C44 -126.3(3) . . . . ?
C39 C38 C41 C42 -5.7(4) . . . . ?
C39 C38 C41 C43 114.7(3) . . . . ?
C19 C20 C45 C48 -112.5(3) . . . . ?
C19 C20 C45 C47 127.2(3) . . . . ?
C19 C20 C45 C46 5.5(4) . . . . ?
C10 C5 C2 C3 -115.8(3) . . . . ?
C10 C5 C2 C4 126.0(3) . . . . ?
C10 C5 C2 C1 5.6(5) . . . . ?
C29 C24 C23 C22 106.4(3) . . . . ?
C29 C24 C23 C34 -69.8(3) . . . . ?
C29 C24 C25 C26 0.7(4) . . . . ?
C25 C24 C23 C22 -75.0(3) . . . . ?
C25 C24 C23 C34 108.7(3) . . . . ?
C25 C24 C29 C28 -0.2(4) . . . . ?
C28 C27 C26 C25 0.4(4) . . . . ?
C28 C27 C30 C32 34.7(3) . . . . ?
C28 C27 C30 C33 -82.3(4) . . . . ?
C28 C27 C30 C31 155.8(3) . . . . ?
C26 C27 C28 C29 0.1(4) . . . . ?
C26 C27 C30 C32 -147.7(3) . . . . ?
C26 C27 C30 C33 95.2(3) . . . . ?
C26 C27 C30 C31 -26.6(4) . . . . ?
C36 C35 C40 C39 -0.2(4) . . . . ?
C30 C27 C28 C29 177.8(3) . . . . ?
C30 C27 C26 C25 -177.3(2) . . . . ?
C37 C38 C41 C44 55.0(4) . . . . ?
C37 C38 C41 C42 175.6(3) . . . . ?
C37 C38 C41 C43 -64.1(4) . . . . ?
C45 C20 C19 C18 -177.9(2) . . . . ?
C2 C5 C10 C9 176.5(3) . . . . ?
C41 C38 C37 C36 178.8(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_site                            XU
