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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_machao-zhangbeibei-727
_database_code_depnum_ccdc_archive 'CCDC 2114097'
loop_
_audit_author_name
_audit_author_address
'Chao Ma'
;Hubei University
China
;
_audit_update_record             
;
2021-10-06 deposited with the CCDC.	2021-12-20 downloaded from the CCDC.
;
_audit_creation_date             2021-07-28
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H29 N O3'
_chemical_formula_sum            'C24 H29 N O3'
_chemical_formula_weight         379.48
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N'
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      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                   32.9756(4)
_cell_length_b                   9.21260(10)
_cell_length_c                   13.7861(2)
_cell_angle_alpha                90
_cell_angle_beta                 101.2320(10)
_cell_angle_gamma                90
_cell_volume                     4107.88(9)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    7525
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      74.1820
_cell_measurement_theta_min      2.7240
_shelx_estimated_absorpt_T_max   0.981
_shelx_estimated_absorpt_T_min   0.969
_exptl_absorpt_coefficient_mu    0.635
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57317
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.34b (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.227
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0196
_diffrn_reflns_av_unetI/netI     0.0201
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.946
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11622
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.946
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.011
_diffrn_reflns_theta_min         2.732
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -6.00  66.00   0.50    0.92    --   39.95 -57.00  60.00  144
  2  ω     48.00 114.00   0.50    0.92    --   39.95  57.00  30.00  132
  3  ω    104.00 173.00   0.50    3.68    --  111.37 102.00 -60.00  138
  4  ω     93.00 168.00   0.50    3.68    --  111.37 125.00-120.00  150
  5  ω     64.00  90.00   0.50    0.92    --   39.95  57.00-150.00   52
  6  ω     17.00  49.00   0.50    0.92    --   39.95  57.00-150.00   64
  7  ω     80.00 108.00   0.50    3.68    --  111.37 -94.00 -60.00   56
  8  ω     69.00 111.00   0.50    3.68    --  111.37-102.00-163.00   84
  9  ω     55.00  81.00   0.50    0.92    --   39.95-102.00-163.00   52
 10  ω      6.00  31.00   0.50    0.92    --   39.95-102.00-163.00   50
 11  ω     35.00 116.00   0.50    3.68    --  111.37-125.00  60.00  162
 12  ω     73.00 107.00   0.50    3.68    --  111.37 -94.00  90.00   68
 13  ω     75.00 116.00   0.50    3.68    --  111.37-125.00  90.00   82
 14  ω     39.00  68.00   0.50    3.68    --  111.37 -94.00  90.00   58
 15  ω    -70.00  17.00   0.50    0.92    --  -39.95 102.00 -60.00  174
 16  ω    -72.00 -19.00   0.50    3.68    --  -94.50 125.00   0.00  106
 17  ω    -83.00 -38.00   0.50    3.68    --  -94.50 102.00 -60.00   90
 18  ω    -98.00 -73.00   0.50    3.68    --  -94.50 -61.00-150.00   50
 19  ω   -126.00 -81.00   0.50    3.68    --  -94.50 -94.00-150.00   90
 20  ω   -141.00-104.00   0.50    3.68    --  -94.50-102.00-163.00   74
 21  ω   -158.00-132.00   0.50    3.68    --  -94.50 -94.00-150.00   52
 22  ω   -154.00 -70.00   0.50    3.68    --  -94.50-125.00 -30.00  168
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0065624000
_diffrn_orient_matrix_UB_12      -0.0602155000
_diffrn_orient_matrix_UB_13      0.1061786000
_diffrn_orient_matrix_UB_21      -0.0169510000
_diffrn_orient_matrix_UB_22      -0.1483597000
_diffrn_orient_matrix_UB_23      -0.0406247000
_diffrn_orient_matrix_UB_31      0.0440222000
_diffrn_orient_matrix_UB_32      -0.0482599000
_diffrn_orient_matrix_UB_33      -0.0074800000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3698
_reflns_number_total             4002
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.260
_refine_diff_density_min         -0.184
_refine_diff_density_rms         0.038
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     258
_refine_ls_number_reflns         4002
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0365
_refine_ls_R_factor_gt           0.0335
_refine_ls_restrained_S_all      1.035
_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)+(0.0396P)²+3.4593P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0852
_refine_ls_wR_factor_ref         0.0884
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C18(H18), C11(H11)
2.b Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B), C23(H23A,H23B)
2.c Aromatic/amide H refined with riding coordinates:
 C17(H17), C10(H10), C13(H13), C16(H16), C14(H14), C15(H15), C6(H6), C7(H7)
2.d Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C24(H24A,H24B,H24C),
 C4(H4A,H4B,H4C)
;
_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 0.24729(2) 0.33424(9) 0.70793(6) 0.02143(18) Uani 1 1 d . . . . .
O1 O 0.29542(2) 0.19406(9) 0.52727(6) 0.02010(18) Uani 1 1 d . . . . .
O2 O 0.24369(3) 0.10408(9) 0.65016(6) 0.0265(2) Uani 1 1 d . . . . .
N1 N 0.36838(3) 0.29526(10) 0.72401(7) 0.0185(2) Uani 1 1 d . . . . .
C12 C 0.34496(3) 0.61989(12) 0.53912(7) 0.0150(2) Uani 1 1 d . . . . .
C17 C 0.38244(3) 0.68601(12) 0.57870(8) 0.0169(2) Uani 1 1 d . . . . .
H17 H 0.404997 0.629292 0.606934 0.020 Uiso 1 1 calc R U . . .
C21 C 0.28993(3) 0.27337(12) 0.59313(8) 0.0161(2) Uani 1 1 d . . . . .
C10 C 0.40182(3) 0.36125(12) 0.48647(8) 0.0159(2) Uani 1 1 d . . . . .
H10 H 0.392313 0.410539 0.427557 0.019 Uiso 1 1 calc R U . . .
C9 C 0.37846(3) 0.36922(11) 0.56044(8) 0.0151(2) Uani 1 1 d . . . . .
C8 C 0.39215(3) 0.29547(12) 0.65023(8) 0.0167(2) Uani 1 1 d . . . . .
C18 C 0.31157(3) 0.41748(11) 0.61670(8) 0.0151(2) Uani 1 1 d . . . . .
H18 H 0.290609 0.493294 0.615207 0.018 Uiso 1 1 calc R U . . .
C11 C 0.33853(3) 0.45595(11) 0.54077(7) 0.0147(2) Uani 1 1 d . . . . .
H11 H 0.323142 0.427529 0.475388 0.018 Uiso 1 1 calc R U . . .
C22 C 0.25741(3) 0.22513(12) 0.65429(8) 0.0184(2) Uani 1 1 d . . . . .
C13 C 0.31161(3) 0.70806(12) 0.49673(8) 0.0184(2) Uani 1 1 d . . . . .
H13 H 0.286386 0.665631 0.469369 0.022 Uiso 1 1 calc R U . . .
C19 C 0.33872(3) 0.41304(12) 0.72054(8) 0.0169(2) Uani 1 1 d . . . . .
H19A H 0.353145 0.504615 0.734967 0.020 Uiso 1 1 calc R U . . .
H19B H 0.321678 0.397249 0.769533 0.020 Uiso 1 1 calc R U . . .
C5 C 0.43860(3) 0.28349(12) 0.49603(8) 0.0178(2) Uani 1 1 d . . . . .
C16 C 0.38653(3) 0.83659(12) 0.57647(8) 0.0196(2) Uani 1 1 d . . . . .
H16 H 0.411790 0.879356 0.603101 0.024 Uiso 1 1 calc R U . . .
C14 C 0.31570(4) 0.85798(13) 0.49500(9) 0.0214(2) Uani 1 1 d . . . . .
H14 H 0.293228 0.915227 0.467013 0.026 Uiso 1 1 calc R U . . .
C15 C 0.35337(4) 0.92277(12) 0.53505(8) 0.0209(2) Uani 1 1 d . . . . .
H15 H 0.356196 1.023164 0.533938 0.025 Uiso 1 1 calc R U . . .
C6 C 0.45161(4) 0.21204(13) 0.58600(9) 0.0225(2) Uani 1 1 d . . . . .
H6 H 0.476029 0.158782 0.595595 0.027 Uiso 1 1 calc R U . . .
C7 C 0.42943(4) 0.21775(13) 0.66136(9) 0.0220(2) Uani 1 1 d . . . . .
H7 H 0.439368 0.169331 0.720404 0.026 Uiso 1 1 calc R U . . .
C1 C 0.46246(3) 0.26790(13) 0.41157(8) 0.0197(2) Uani 1 1 d . . . . .
C20 C 0.38713(4) 0.24365(13) 0.82212(8) 0.0226(2) Uani 1 1 d . . . . .
H20A H 0.394860 0.143642 0.818383 0.034 Uiso 1 1 calc R U . . .
H20B H 0.367660 0.252723 0.865251 0.034 Uiso 1 1 calc R U . . .
H20C H 0.411262 0.300502 0.847529 0.034 Uiso 1 1 calc R U . . .
C23 C 0.21557(4) 0.30518(14) 0.76633(9) 0.0250(3) Uani 1 1 d . . . . .
H23A H 0.221858 0.358852 0.827967 0.030 Uiso 1 1 calc R U . . .
H23B H 0.215462 0.202559 0.782017 0.030 Uiso 1 1 calc R U . . .
C2 C 0.50907(4) 0.28602(15) 0.44939(9) 0.0278(3) Uani 1 1 d . . . . .
H2A H 0.514509 0.380769 0.477952 0.042 Uiso 1 1 calc R U . . .
H2B H 0.523285 0.275094 0.395322 0.042 Uiso 1 1 calc R U . . .
H2C H 0.518607 0.213544 0.498588 0.042 Uiso 1 1 calc R U . . .
C3 C 0.44910(4) 0.38022(16) 0.33012(9) 0.0292(3) Uani 1 1 d . . . . .
H3A H 0.420404 0.366530 0.301487 0.044 Uiso 1 1 calc R U . . .
H3B H 0.465359 0.368734 0.279954 0.044 Uiso 1 1 calc R U . . .
H3C H 0.453136 0.476009 0.357742 0.044 Uiso 1 1 calc R U . . .
C24 C 0.17404(4) 0.34874(18) 0.71026(10) 0.0351(3) Uani 1 1 d . . . . .
H24A H 0.167644 0.294194 0.649870 0.053 Uiso 1 1 calc R U . . .
H24B H 0.174140 0.450472 0.695234 0.053 Uiso 1 1 calc R U . . .
H24C H 0.153592 0.329595 0.749551 0.053 Uiso 1 1 calc R U . . .
C4 C 0.45425(4) 0.11587(15) 0.36663(11) 0.0338(3) Uani 1 1 d . . . . .
H4A H 0.462688 0.044083 0.416993 0.051 Uiso 1 1 calc R U . . .
H4B H 0.469657 0.103254 0.314883 0.051 Uiso 1 1 calc R U . . .
H4C H 0.425273 0.105122 0.339881 0.051 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
O3 C22 1.3283(14) . ?
O3 C23 1.4636(13) . ?
O1 C21 1.2063(13) . ?
O2 C22 1.2007(14) . ?
N1 C8 1.3999(14) . ?
N1 C19 1.4554(14) . ?
N1 C20 1.4532(14) . ?
C12 C17 1.3905(15) . ?
C12 C11 1.5259(15) . ?
C12 C13 1.4001(15) . ?
C17 H17 0.9300 . ?
C17 C16 1.3946(16) . ?
C21 C18 1.5124(15) . ?
C21 C22 1.5526(15) . ?
C10 H10 0.9300 . ?
C10 C9 1.3943(15) . ?
C10 C5 1.3926(15) . ?
C9 C8 1.4071(15) . ?
C9 C11 1.5187(14) . ?
C8 C7 1.4051(16) . ?
C18 H18 0.9800 . ?
C18 C11 1.5410(14) . ?
C18 C19 1.5339(14) . ?
C11 H11 0.9800 . ?
C13 H13 0.9300 . ?
C13 C14 1.3884(16) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C5 C6 1.3959(16) . ?
C5 C1 1.5338(15) . ?
C16 H16 0.9300 . ?
C16 C15 1.3816(16) . ?
C14 H14 0.9300 . ?
C14 C15 1.3916(17) . ?
C15 H15 0.9300 . ?
C6 H6 0.9300 . ?
C6 C7 1.3832(16) . ?
C7 H7 0.9300 . ?
C1 C2 1.5330(16) . ?
C1 C3 1.5274(17) . ?
C1 C4 1.5341(17) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C24 1.4905(18) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 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
C22 O3 C23 116.85(9) . . ?
C8 N1 C19 116.29(9) . . ?
C8 N1 C20 118.67(9) . . ?
C20 N1 C19 115.85(9) . . ?
C17 C12 C11 122.90(10) . . ?
C17 C12 C13 118.39(10) . . ?
C13 C12 C11 118.70(9) . . ?
C12 C17 H17 119.7 . . ?
C12 C17 C16 120.62(10) . . ?
C16 C17 H17 119.7 . . ?
O1 C21 C18 124.03(10) . . ?
O1 C21 C22 117.15(10) . . ?
C18 C21 C22 118.79(9) . . ?
C9 C10 H10 118.2 . . ?
C5 C10 H10 118.2 . . ?
C5 C10 C9 123.56(10) . . ?
C10 C9 C8 119.33(9) . . ?
C10 C9 C11 118.70(9) . . ?
C8 C9 C11 121.97(9) . . ?
N1 C8 C9 120.72(9) . . ?
N1 C8 C7 121.45(10) . . ?
C7 C8 C9 117.78(10) . . ?
C21 C18 H18 108.6 . . ?
C21 C18 C11 111.50(8) . . ?
C21 C18 C19 110.02(9) . . ?
C11 C18 H18 108.6 . . ?
C19 C18 H18 108.6 . . ?
C19 C18 C11 109.33(8) . . ?
C12 C11 C18 109.75(8) . . ?
C12 C11 H11 107.4 . . ?
C9 C11 C12 113.91(9) . . ?
C9 C11 C18 110.65(8) . . ?
C9 C11 H11 107.4 . . ?
C18 C11 H11 107.4 . . ?
O3 C22 C21 111.14(9) . . ?
O2 C22 O3 126.59(10) . . ?
O2 C22 C21 122.27(10) . . ?
C12 C13 H13 119.6 . . ?
C14 C13 C12 120.88(10) . . ?
C14 C13 H13 119.6 . . ?
N1 C19 C18 108.48(8) . . ?
N1 C19 H19A 110.0 . . ?
N1 C19 H19B 110.0 . . ?
C18 C19 H19A 110.0 . . ?
C18 C19 H19B 110.0 . . ?
H19A C19 H19B 108.4 . . ?
C10 C5 C6 115.98(10) . . ?
C10 C5 C1 122.85(10) . . ?
C6 C5 C1 121.06(10) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 C17 120.58(10) . . ?
C15 C16 H16 119.7 . . ?
C13 C14 H14 119.9 . . ?
C13 C14 C15 120.13(10) . . ?
C15 C14 H14 119.9 . . ?
C16 C15 C14 119.40(11) . . ?
C16 C15 H15 120.3 . . ?
C14 C15 H15 120.3 . . ?
C5 C6 H6 118.9 . . ?
C7 C6 C5 122.24(10) . . ?
C7 C6 H6 118.9 . . ?
C8 C7 H7 119.4 . . ?
C6 C7 C8 121.12(10) . . ?
C6 C7 H7 119.4 . . ?
C5 C1 C4 108.41(9) . . ?
C2 C1 C5 111.12(9) . . ?
C2 C1 C4 108.85(10) . . ?
C3 C1 C5 112.18(9) . . ?
C3 C1 C2 107.63(10) . . ?
C3 C1 C4 108.59(10) . . ?
N1 C20 H20A 109.5 . . ?
N1 C20 H20B 109.5 . . ?
N1 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O3 C23 H23A 109.6 . . ?
O3 C23 H23B 109.6 . . ?
O3 C23 C24 110.39(10) . . ?
H23A C23 H23B 108.1 . . ?
C24 C23 H23A 109.6 . . ?
C24 C23 H23B 109.6 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 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 C21 C18 C11 4.87(14) . . . . ?
O1 C21 C18 C19 -116.61(11) . . . . ?
O1 C21 C22 O3 -165.52(9) . . . . ?
O1 C21 C22 O2 13.58(16) . . . . ?
N1 C8 C7 C6 176.45(11) . . . . ?
C12 C17 C16 C15 0.13(16) . . . . ?
C12 C13 C14 C15 0.46(17) . . . . ?
C17 C12 C11 C9 -17.24(14) . . . . ?
C17 C12 C11 C18 107.44(11) . . . . ?
C17 C12 C13 C14 -0.57(16) . . . . ?
C17 C16 C15 C14 -0.25(16) . . . . ?
C21 C18 C11 C12 156.48(9) . . . . ?
C21 C18 C11 C9 -76.97(10) . . . . ?
C21 C18 C19 N1 58.18(11) . . . . ?
C10 C9 C8 N1 -176.76(10) . . . . ?
C10 C9 C8 C7 0.71(16) . . . . ?
C10 C9 C11 C12 -71.72(12) . . . . ?
C10 C9 C11 C18 164.08(9) . . . . ?
C10 C5 C6 C7 0.01(17) . . . . ?
C10 C5 C1 C2 137.50(11) . . . . ?
C10 C5 C1 C3 16.97(15) . . . . ?
C10 C5 C1 C4 -102.92(13) . . . . ?
C9 C10 C5 C6 -0.30(16) . . . . ?
C9 C10 C5 C1 176.00(10) . . . . ?
C9 C8 C7 C6 -1.00(17) . . . . ?
C8 N1 C19 C18 53.07(12) . . . . ?
C8 C9 C11 C12 109.18(11) . . . . ?
C8 C9 C11 C18 -15.03(14) . . . . ?
C18 C21 C22 O3 12.41(13) . . . . ?
C18 C21 C22 O2 -168.49(10) . . . . ?
C11 C12 C17 C16 -179.13(10) . . . . ?
C11 C12 C13 C14 178.86(10) . . . . ?
C11 C9 C8 N1 2.34(16) . . . . ?
C11 C9 C8 C7 179.81(10) . . . . ?
C11 C18 C19 N1 -64.58(11) . . . . ?
C22 O3 C23 C24 -94.29(13) . . . . ?
C22 C21 C18 C11 -172.91(9) . . . . ?
C22 C21 C18 C19 65.62(11) . . . . ?
C13 C12 C17 C16 0.28(15) . . . . ?
C13 C12 C11 C9 163.36(9) . . . . ?
C13 C12 C11 C18 -71.96(12) . . . . ?
C13 C14 C15 C16 -0.04(17) . . . . ?
C19 N1 C8 C9 -22.21(15) . . . . ?
C19 N1 C8 C7 160.41(10) . . . . ?
C19 C18 C11 C12 -81.64(10) . . . . ?
C19 C18 C11 C9 44.90(11) . . . . ?
C5 C10 C9 C8 -0.07(16) . . . . ?
C5 C10 C9 C11 -179.20(10) . . . . ?
C5 C6 C7 C8 0.65(19) . . . . ?
C6 C5 C1 C2 -46.39(15) . . . . ?
C6 C5 C1 C3 -166.92(11) . . . . ?
C6 C5 C1 C4 73.19(14) . . . . ?
C1 C5 C6 C7 -176.36(11) . . . . ?
C20 N1 C8 C9 -167.73(10) . . . . ?
C20 N1 C8 C7 14.89(16) . . . . ?
C20 N1 C19 C18 -160.43(9) . . . . ?
C23 O3 C22 O2 -1.43(16) . . . . ?
C23 O3 C22 C21 177.63(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.022
_oxdiff_exptl_absorpt_empirical_full_min 0.709
####################################################################### 
# 
# 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_ganshaolin
_database_code_depnum_ccdc_archive 'CCDC 2114110'
loop_
_audit_author_name
_audit_author_address
'chao ma'
;Hubei University
China
;
_audit_update_record             
;
2021-10-06 deposited with the CCDC.	2021-12-20 downloaded from the CCDC.
;
_audit_creation_date             2021-09-21
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C27 H27 N O3)'
_chemical_formula_sum            'C54 H54 N2 O6'
_chemical_formula_weight         826.99
_chemical_absolute_configuration rmad
_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      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C 1 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'

_cell_length_a                   5.76260(10)
_cell_length_b                   21.7654(3)
_cell_length_c                   36.0320(5)
_cell_angle_alpha                90
_cell_angle_beta                 91.8450(10)
_cell_angle_gamma                90
_cell_volume                     4516.98(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    21706
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      74.1720
_cell_measurement_theta_min      2.4370
_shelx_estimated_absorpt_T_max   0.981
_shelx_estimated_absorpt_T_min   0.969
_exptl_absorpt_coefficient_mu    0.625
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65467
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.34b (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1760
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0630
_diffrn_reflns_av_unetI/netI     0.0370
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            52460
_diffrn_reflns_point_group_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.928
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.172
_diffrn_reflns_theta_min         2.454
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     21.00  71.00   0.50    1.00    --   43.18  37.00  60.00  100
  2  ω     82.00 110.00   0.50    1.00    --   43.18  37.00  60.00   56
  3  ω     88.00 137.00   0.50    6.00    --  109.88 131.00 -55.00   98
  4  ω     82.00 175.00   0.50    6.00    --  109.88  77.00 -60.00  186
  5  ω     84.00 165.00   0.50    6.00    --  109.88 138.00 119.00  162
  6  ω     83.00 131.00   0.50    6.00    --  109.88  77.00 153.14   96
  7  ω     93.00 177.00   0.50    6.00    --  109.88  61.00 120.00  168
  8  ω     94.00 131.00   0.50    6.00    --  109.88 -45.00   0.00   74
  9  ω     80.00 120.00   0.50    6.00    --  109.88-131.00-126.00   80
 10  ω     95.00 121.00   0.50    6.00    --  109.88 -61.00-180.00   52
 11  ω     86.00 121.00   0.50    1.00    --   43.18  37.00-150.00   70
 12  ω     77.00 103.00   0.50    1.00    --   43.18  57.00-150.00   52
 13  ω     88.00 177.00   0.50    6.00    --  109.88  61.00 -90.00  178
 14  ω     85.00 170.00   0.50    6.00    --  109.88  77.00  30.00  170
 15  ω     89.00 178.00   0.50    6.00    --  109.88  61.00  60.00  178
 16  ω     84.00 170.00   0.50    6.00    --  109.88  77.00  90.00  172
 17  ω     81.00 156.00   0.50    6.00    --  109.88  77.00   0.00  150
 18  ω     89.00 177.00   0.50    6.00    --  109.88  61.00-150.00  176
 19  ω     47.00 101.00   0.50    6.00    --  109.88 -94.00  60.00  108
 20  ω     59.00  84.00   0.50    6.00    --  109.88-138.00  58.00   50
 21  ω     49.00 107.00   0.50    6.00    --  109.88 -94.00  90.00  116
 22  ω     39.00 103.00   0.50    1.00    --   43.18-138.00  58.00  128
 23  ω     45.00 137.00   0.50    6.00    --  109.88 -77.00 150.00  184
 24  ω     58.00 108.00   0.50    6.00    --  109.88 -94.00 -60.00  100
 25  ω     35.00  96.00   0.50    1.00    --   43.18-131.00-126.00  122
 26  ω     40.00  80.00   0.50    6.00    --  109.88 -61.00-180.00   80
 27  ω     22.00  56.00   0.50    1.00    --   43.18  37.00-150.00   68
 28  ω     21.00  47.00   0.50    1.00    --   43.18  57.00-150.00   52
 29  ω     34.00  84.00   0.50    6.00    --  109.88 -45.00   0.00  100
 30  ω    -70.00 -15.00   0.50    1.00    --  -43.18 -77.00 -30.00  110
 31  ω    -85.00 -15.00   0.50    1.00    --  -43.18 -77.00-150.00  140
 32  ω    -92.00 -61.00   0.50    6.00    --  -90.25 -77.00 -30.00   62
 33  ω    -92.00 -59.00   0.50    6.00    --  -90.25 -83.00 -60.73   66
 34  ω    -86.00 -61.00   0.50    6.00    --  -90.25 -77.00   0.00   50
 35  ω    -87.00 -61.00   0.50    6.00    --  -90.25 -77.00  60.00   52
 36  ω    -88.00 -61.00   0.50    6.00    --  -90.25 -77.00  90.00   54
 37  ω    -92.00 -61.00   0.50    6.00    --  -90.25 -77.00 128.69   62
 38  ω    -84.00 -59.00   0.50    6.00    --  -90.25 -83.00  81.05   50
 39  ω    -88.00 -62.00   0.50    6.00    --  -90.25 -75.00  20.66   52
 40  ω    -85.00 -59.00   0.50    6.00    --  -90.25 -82.00  -7.18   52
 41  ω    -86.00 -59.00   0.50    6.00    --  -90.25 -82.00 -28.95   54
 42  ω   -100.00 -61.00   0.50    6.00    --  -90.25 -77.00 -90.00   78
 43  ω    -94.00 -59.00   0.50    6.00    --  -90.25 -82.00-158.97   70
 44  ω    -98.00 -61.00   0.50    6.00    --  -90.25 -77.00-150.00   74
 45  ω    -98.00 -64.00   0.50    6.00    --  -90.25 -71.00-113.51   68
 46  ω    -93.00 -61.00   0.50    6.00    --  -90.25 -77.00-120.00   64
 47  ω   -117.00 -91.00   0.50    1.00    --  -43.18-131.00-126.00   52
 48  ω   -113.00 -14.00   0.50    1.00    --  -43.18 -77.00 -90.00  198
 49  ω    -77.00 -14.00   0.50    1.00    --  -43.18 -77.00  30.00  126
 50  ω    -56.00 -15.00   0.50    1.00    --  -43.18 -77.00 120.00   82
 51  ω    -91.00 -59.00   0.50    6.00    --  -90.25 -82.00 145.93   64
 52  ω    -86.00 -61.00   0.50    6.00    --  -90.25 -77.00 150.00   50
 53  ω    -95.00 -60.00   0.50    6.00    --  -90.25 -79.00 162.38   70
 54  ω    -93.00 -61.00   0.50    6.00    --  -90.25 -77.00 120.00   64
 55  ω   -101.00 -62.00   0.50    6.00    --  -90.25 -76.00 108.83   78
 56  ω    -94.00 -59.00   0.50    6.00    --  -90.25 -81.00  44.55   70
 57  ω    -96.00 -62.00   0.50    6.00    --  -90.25 -74.00   4.03   68
 58  ω   -106.00 -59.00   0.50    6.00    --  -90.25 -82.00 -45.36   94
 59  ω   -114.00 -89.00   0.50    1.00    --  -43.18-138.00  58.00   50
 60  ω   -108.00 -82.00   0.50    1.00    --  -43.18 -77.00 -30.00   52
 61  ω   -117.00 -81.00   0.50    1.00    --  -43.18 -77.00  30.00   72
 62  ω    -99.00 -20.00   0.50    1.00    --  -43.18 -57.00  60.00  158
 63  ω   -109.00 -20.00   0.50    1.00    --  -43.18 -57.00 150.00  178
 64  ω   -137.00-112.00   0.50    6.00    --  -90.25-138.00  58.00   50
 65  ω   -141.00-112.00   0.50    6.00    --  -90.25 -77.00 120.00   58
 66  ω   -151.00-126.00   0.50    6.00    --  -90.25 -77.00 150.00   50
 67  ω   -152.00-126.00   0.50    6.00    --  -90.25 -76.00 108.83   52
 68  ω   -145.00-120.00   0.50    6.00    --  -90.25 -77.00  60.00   50
 69  ω   -131.00-106.00   0.50    6.00    --  -90.25 -81.00  44.55   50
 70  ω   -153.00-100.00   0.50    6.00    --  -90.25 -83.00 -60.73  106
 71  ω   -140.00-115.00   0.50    6.00    --  -90.25-131.00-126.00   50
 72  ω   -109.00 -61.00   0.50    6.00    --  -90.25 -77.00-180.00   96
 73  ω   -140.00-115.00   0.50    6.00    --  -90.25 -77.00 -90.00   50
 74  ω   -144.00-116.00   0.50    6.00    --  -90.25 -77.00-120.00   56
 75  ω   -144.00-119.00   0.50    6.00    --  -90.25 -82.00 -45.36   50
 76  ω   -150.00 -61.00   0.50    6.00    --  -90.25 -79.00-127.89  178
 77  ω   -161.00-111.00   0.50    6.00    --  -90.25 -74.00   4.03  100
 78  ω   -158.00-118.00   0.50    6.00    --  -90.25 -79.00 162.38   80
 79  ω    -70.00 -45.00   0.50    1.00    --  -43.18 138.00 119.00   50
 80  ω    -88.00 -62.00   0.50    6.00    --  -90.25 138.00 119.00   52
 81  ω    -95.00 -70.00   0.50    1.00    --  -43.18 131.00 -55.00   50
 82  ω    -92.00 -66.00   0.50    6.00    --  -90.25 131.00 -55.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0239956000
_diffrn_orient_matrix_UB_12      -0.0704551000
_diffrn_orient_matrix_UB_13      0.0006446000
_diffrn_orient_matrix_UB_21      0.0164995000
_diffrn_orient_matrix_UB_22      0.0009586000
_diffrn_orient_matrix_UB_23      0.0427466000
_diffrn_orient_matrix_UB_31      -0.2660025000
_diffrn_orient_matrix_UB_32      0.0065634000
_diffrn_orient_matrix_UB_33      0.0011962000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.894
_reflns_Friedel_fraction_full    0.933
_reflns_Friedel_fraction_max     0.877
_reflns_number_gt                7972
_reflns_number_total             8780
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.159
_refine_diff_density_min         -0.162
_refine_diff_density_rms         0.031
_refine_ls_abs_structure_details 
;
 Flack x determined using 3278 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.11(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     565
_refine_ls_number_reflns         8780
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0497
_refine_ls_R_factor_gt           0.0460
_refine_ls_restrained_S_all      1.034
_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)+(0.0681P)²+0.9532P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1235
_refine_ls_wR_factor_ref         0.1271
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C32(H32), C3(H3), C33(H33), C2(H2), C1(H1), C34(H34)
2.b Secondary CH2 refined with riding coordinates:
 C26(H26A,H26B), C57(H57A,H57B)
2.c Aromatic/amide H refined with riding coordinates:
 C47(H47), C40(H40), C43(H43), C16(H16), C5(H5), C14(H14), C15(H15), C8(H8),
 C12(H12), C44(H44), C53(H53), C37(H37), C38(H38), C18(H18), C13(H13), C45(H45),
  C46(H46), C49(H49), C19(H19), C7(H7), C52(H52), C21(H21), C22(H22), C20(H20),
 C51(H51), C50(H50)
2.d Idealised Me refined as rotating group:
 C61(H61A,H61B,H61C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C62(H62A,H62B,
 H62C), C27(H27A,H27B,H27C), C58(H58A,H58B,H58C)
;
_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
O29 O -0.2080(5) 0.50283(13) 0.59811(8) 0.0785(7) Uani 1 1 d . . . . .
O60 O 0.2167(4) 0.34758(12) 0.39956(8) 0.0745(6) Uani 1 1 d . . . . .
O59 O 0.6424(5) 0.45468(13) 0.40318(9) 0.0889(8) Uani 1 1 d . . . . .
O56 O 0.3022(5) 0.46161(12) 0.37260(9) 0.0835(7) Uani 1 1 d . . . . .
N10 N 0.3613(6) 0.62008(14) 0.57260(7) 0.0732(8) Uani 1 1 d . . . . .
C42 C 0.6026(5) 0.34276(13) 0.32380(7) 0.0489(6) Uani 1 1 d . . . . .
C4 C 0.4130(5) 0.60701(13) 0.63983(8) 0.0538(6) Uani 1 1 d . . . . .
C54 C 0.4134(5) 0.36402(14) 0.39488(8) 0.0550(6) Uani 1 1 d . . . . .
O25 O -0.1112(7) 0.39002(13) 0.62550(11) 0.1038(11) Uani 1 1 d . . . . .
N35 N 0.7952(6) 0.22687(13) 0.41716(8) 0.0742(8) Uani 1 1 d . . . . .
C47 C 0.4065(6) 0.35031(16) 0.30091(8) 0.0593(7) Uani 1 1 d . . . . .
H47 H 0.2837 0.3228 0.3025 0.071 Uiso 1 1 calc R U . . .
C41 C 0.8101(5) 0.24808(12) 0.35060(8) 0.0531(6) Uani 1 1 d . . . . .
C32 C 0.6092(5) 0.29251(13) 0.35296(7) 0.0492(6) Uani 1 1 d . . . . .
H32 H 0.4654 0.2687 0.3500 0.059 Uiso 1 1 calc R U . . .
C3 C 0.2144(5) 0.56134(13) 0.64009(7) 0.0517(6) Uani 1 1 d . . . . .
H3 H 0.0712 0.5848 0.6432 0.062 Uiso 1 1 calc R U . . .
C11 C 0.2302(5) 0.51414(13) 0.67119(7) 0.0499(6) Uani 1 1 d . . . . .
C33 C 0.6153(5) 0.32044(13) 0.39254(7) 0.0503(6) Uani 1 1 d . . . . .
H33 H 0.7605 0.3433 0.3966 0.060 Uiso 1 1 calc R U . . .
C40 C 0.9135(6) 0.23588(14) 0.31719(10) 0.0631(7) Uani 1 1 d . . . . .
H40 H 0.8588 0.2564 0.2960 0.076 Uiso 1 1 calc R U . . .
O28 O 0.2107(6) 0.39433(14) 0.59449(11) 0.1038(10) Uani 1 1 d . . . . .
C23 C -0.0105(6) 0.48602(15) 0.60175(8) 0.0576(7) Uani 1 1 d . . . . .
C43 C 0.7836(6) 0.38434(14) 0.32097(8) 0.0583(7) Uani 1 1 d . . . . .
H43 H 0.9160 0.3802 0.3362 0.070 Uiso 1 1 calc R U . . .
C2 C 0.1946(5) 0.52941(14) 0.60183(7) 0.0527(6) Uani 1 1 d . . . . .
H2 H 0.3367 0.5060 0.5977 0.063 Uiso 1 1 calc R U . . .
C9 C 0.4743(6) 0.63436(13) 0.60613(8) 0.0576(7) Uani 1 1 d . . . . .
C55 C 0.4682(6) 0.43232(14) 0.39054(8) 0.0594(7) Uani 1 1 d . . . . .
C16 C 0.0538(6) 0.50880(15) 0.69625(8) 0.0592(7) Uani 1 1 d . . . . .
H16 H -0.0717 0.5357 0.6947 0.071 Uiso 1 1 calc R U . . .
C5 C 0.5330(6) 0.62344(14) 0.67219(9) 0.0615(7) Uani 1 1 d . . . . .
H5 H 0.4912 0.6051 0.6943 0.074 Uiso 1 1 calc R U . . .
C48 C 0.6021(6) 0.29623(17) 0.46048(8) 0.0633(8) Uani 1 1 d . . . . .
C24 C 0.0459(7) 0.41818(16) 0.60675(9) 0.0667(8) Uani 1 1 d . . . . .
C14 C 0.2437(7) 0.42388(16) 0.72608(9) 0.0695(8) Uani 1 1 d . . . . .
H14 H 0.2483 0.3936 0.7443 0.083 Uiso 1 1 calc R U . . .
C15 C 0.0623(7) 0.46382(17) 0.72357(9) 0.0697(9) Uani 1 1 d . . . . .
H15 H -0.0569 0.4610 0.7403 0.084 Uiso 1 1 calc R U . . .
C8 C 0.6590(7) 0.67604(15) 0.60706(10) 0.0682(8) Uani 1 1 d . . . . .
H8 H 0.7047 0.6941 0.5851 0.082 Uiso 1 1 calc R U . . .
C39 C 1.0953(7) 0.19442(16) 0.31381(12) 0.0731(9) Uani 1 1 d . . . . .
C17 C 0.1344(6) 0.54756(17) 0.53356(8) 0.0630(8) Uani 1 1 d . . . . .
C12 C 0.4144(6) 0.47336(15) 0.67422(8) 0.0597(7) Uani 1 1 d . . . . .
H12 H 0.5351 0.4761 0.6578 0.072 Uiso 1 1 calc R U . . .
C1 C 0.1635(6) 0.57811(15) 0.57139(8) 0.0599(7) Uani 1 1 d . . . . .
H1 H 0.0227 0.6017 0.5761 0.072 Uiso 1 1 calc R U . . .
C44 C 0.7681(7) 0.43193(16) 0.29560(10) 0.0685(8) Uani 1 1 d . . . . .
H44 H 0.8907 0.4594 0.2936 0.082 Uiso 1 1 calc R U . . .
C34 C 0.6012(6) 0.26961(15) 0.42144(8) 0.0620(7) Uani 1 1 d . . . . .
H34 H 0.4556 0.2471 0.4171 0.074 Uiso 1 1 calc R U . . .
C36 C 0.8902(6) 0.21710(14) 0.38286(9) 0.0623(7) Uani 1 1 d . . . . .
C53 C 0.4167(8) 0.2871(2) 0.48334(11) 0.0830(11) Uani 1 1 d . . . . .
H53 H 0.2914 0.2635 0.4749 0.100 Uiso 1 1 calc R U . . .
C37 C 1.0756(7) 0.17600(16) 0.37915(12) 0.0752(10) Uani 1 1 d . . . . .
H37 H 1.1337 0.1554 0.4001 0.090 Uiso 1 1 calc R U . . .
C6 C 0.7126(7) 0.66591(16) 0.67323(10) 0.0714(9) Uani 1 1 d . . . . .
C38 C 1.1723(8) 0.16551(16) 0.34604(14) 0.0825(11) Uani 1 1 d . . . . .
H38 H 1.2948 0.1379 0.3449 0.099 Uiso 1 1 calc R U . . .
C18 C 0.3056(7) 0.5104(2) 0.51988(9) 0.0766(10) Uani 1 1 d . . . . .
H18 H 0.4430 0.5046 0.5337 0.092 Uiso 1 1 calc R U . . .
C13 C 0.4205(7) 0.42872(16) 0.70146(10) 0.0685(8) Uani 1 1 d . . . . .
H13 H 0.5453 0.4017 0.7032 0.082 Uiso 1 1 calc R U . . .
C45 C 0.5714(7) 0.43876(17) 0.27321(10) 0.0738(9) Uani 1 1 d . . . . .
H45 H 0.5611 0.4710 0.2563 0.089 Uiso 1 1 calc R U . . .
C46 C 0.3916(7) 0.39820(18) 0.27580(9) 0.0719(9) Uani 1 1 d . . . . .
H46 H 0.2590 0.4029 0.2607 0.086 Uiso 1 1 calc R U . . .
C49 C 0.7862(7) 0.3316(2) 0.47402(9) 0.0752(9) Uani 1 1 d . . . . .
H49 H 0.9137 0.3382 0.4594 0.090 Uiso 1 1 calc R U . . .
C19 C 0.2744(9) 0.4815(3) 0.48554(11) 0.0932(13) Uani 1 1 d . . . . .
H19 H 0.3895 0.4557 0.4769 0.112 Uiso 1 1 calc R U . . .
C7 C 0.7741(7) 0.69084(15) 0.63980(11) 0.0740(9) Uani 1 1 d . . . . .
H7 H 0.8971 0.7185 0.6394 0.089 Uiso 1 1 calc R U . . .
C52 C 0.4142(9) 0.3125(3) 0.51829(12) 0.0990(15) Uani 1 1 d . . . . .
H52 H 0.2882 0.3055 0.5332 0.119 Uiso 1 1 calc R U . . .
C21 C -0.0942(9) 0.5284(3) 0.47741(12) 0.0968(14) Uani 1 1 d . . . . .
H21 H -0.2284 0.5353 0.4630 0.116 Uiso 1 1 calc R U . . .
C22 C -0.0661(8) 0.5562(2) 0.51199(11) 0.0839(11) Uani 1 1 d . . . . .
H22 H -0.1838 0.5809 0.5208 0.101 Uiso 1 1 calc R U . . .
C20 C 0.0771(8) 0.4907(3) 0.46458(11) 0.0944(14) Uani 1 1 d . . . . .
H20 H 0.0580 0.4716 0.4416 0.113 Uiso 1 1 calc R U . . .
C51 C 0.5960(10) 0.3479(3) 0.53130(11) 0.0970(15) Uani 1 1 d . . . . .
H51 H 0.5932 0.3654 0.5548 0.116 Uiso 1 1 calc R U . . .
C50 C 0.7819(9) 0.3571(3) 0.50916(11) 0.0925(13) Uani 1 1 d . . . . .
H50 H 0.9065 0.3808 0.5179 0.111 Uiso 1 1 calc R U . . .
C61 C 0.8073(14) 0.1777(2) 0.44419(14) 0.123(2) Uani 1 1 d . . . . .
H61A H 0.7724 0.1936 0.4682 0.185 Uiso 1 1 calc R U . . .
H61B H 0.9608 0.1605 0.4450 0.185 Uiso 1 1 calc R U . . .
H61C H 0.6969 0.1464 0.4373 0.185 Uiso 1 1 calc R U . . .
C30 C 0.3517(12) 0.6674(2) 0.54413(13) 0.1119(19) Uani 1 1 d . . . . .
H30A H 0.3172 0.7063 0.5553 0.168 Uiso 1 1 calc R U . . .
H30B H 0.2326 0.6574 0.5259 0.168 Uiso 1 1 calc R U . . .
H30C H 0.4988 0.6698 0.5324 0.168 Uiso 1 1 calc R U . . .
C31 C 0.8369(11) 0.6837(2) 0.70914(14) 0.1044(16) Uani 1 1 d . . . . .
H31A H 0.8336 0.7276 0.7119 0.157 Uiso 1 1 calc R U . . .
H31B H 0.9951 0.6700 0.7088 0.157 Uiso 1 1 calc R U . . .
H31C H 0.7610 0.6649 0.7296 0.157 Uiso 1 1 calc R U . . .
C26 C -0.0747(18) 0.3240(2) 0.6303(3) 0.165(4) Uani 1 1 d . . . . .
H26A H -0.1337 0.3026 0.6084 0.198 Uiso 1 1 calc R U . . .
H26B H 0.0904 0.3158 0.6330 0.198 Uiso 1 1 calc R U . . .
C57 C 0.3438(13) 0.5273(2) 0.36784(19) 0.1175(19) Uani 1 1 d . . . . .
H57A H 0.3298 0.5481 0.3915 0.141 Uiso 1 1 calc R U . . .
H57B H 0.5002 0.5337 0.3594 0.141 Uiso 1 1 calc R U . . .
C62 C 1.2076(10) 0.1841(2) 0.27710(15) 0.1051(16) Uani 1 1 d . . . . .
H62A H 1.1035 0.1970 0.2573 0.158 Uiso 1 1 calc R U . . .
H62B H 1.2424 0.1412 0.2743 0.158 Uiso 1 1 calc R U . . .
H62C H 1.3486 0.2075 0.2763 0.158 Uiso 1 1 calc R U . . .
C27 C -0.183(2) 0.3023(3) 0.6606(4) 0.200(5) Uani 1 1 d . . . . .
H27A H -0.1114 0.3195 0.6827 0.300 Uiso 1 1 calc R U . . .
H27B H -0.1697 0.2583 0.6615 0.300 Uiso 1 1 calc R U . . .
H27C H -0.3439 0.3136 0.6592 0.300 Uiso 1 1 calc R U . . .
C58 C 0.1869(16) 0.5515(3) 0.3424(3) 0.184(5) Uani 1 1 d . . . . .
H58A H 0.1955 0.5295 0.3194 0.276 Uiso 1 1 calc R U . . .
H58B H 0.2223 0.5940 0.3384 0.276 Uiso 1 1 calc R U . . .
H58C H 0.0331 0.5479 0.3517 0.276 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
O29 C23 1.199(4) . ?
O60 C54 1.205(4) . ?
O59 C55 1.193(4) . ?
O56 C55 1.304(4) . ?
O56 C57 1.460(5) . ?
N10 C9 1.389(4) . ?
N10 C1 1.460(5) . ?
N10 C30 1.454(5) . ?
C42 C47 1.387(4) . ?
C42 C32 1.516(4) . ?
C42 C43 1.387(4) . ?
C4 C3 1.516(5) . ?
C4 C9 1.408(4) . ?
C4 C5 1.383(4) . ?
C54 C33 1.506(4) . ?
C54 C55 1.529(5) . ?
O25 C24 1.300(5) . ?
O25 C26 1.461(6) . ?
N35 C34 1.466(5) . ?
N35 C36 1.384(5) . ?
N35 C61 1.447(5) . ?
C47 H47 0.9300 . ?
C47 C46 1.381(5) . ?
C41 C32 1.513(4) . ?
C41 C40 1.386(4) . ?
C41 C36 1.409(4) . ?
C32 H32 0.9800 . ?
C32 C33 1.550(4) . ?
C3 H3 0.9800 . ?
C3 C11 1.521(4) . ?
C3 C2 1.545(4) . ?
C11 C16 1.386(4) . ?
C11 C12 1.386(4) . ?
C33 H33 0.9800 . ?
C33 C34 1.523(4) . ?
C40 H40 0.9300 . ?
C40 C39 1.391(5) . ?
O28 C24 1.181(5) . ?
C23 C2 1.513(5) . ?
C23 C24 1.521(5) . ?
C43 H43 0.9300 . ?
C43 C44 1.383(5) . ?
C2 H2 0.9800 . ?
C2 C1 1.532(4) . ?
C9 C8 1.398(5) . ?
C16 H16 0.9300 . ?
C16 C15 1.388(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.387(5) . ?
C48 C34 1.521(4) . ?
C48 C53 1.384(5) . ?
C48 C49 1.386(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.361(5) . ?
C14 C13 1.376(5) . ?
C15 H15 0.9300 . ?
C8 H8 0.9300 . ?
C8 C7 1.373(6) . ?
C39 C38 1.381(6) . ?
C39 C62 1.508(6) . ?
C17 C1 1.521(4) . ?
C17 C18 1.379(5) . ?
C17 C22 1.384(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.381(5) . ?
C1 H1 0.9800 . ?
C44 H44 0.9300 . ?
C44 C45 1.378(5) . ?
C34 H34 0.9800 . ?
C36 C37 1.403(5) . ?
C53 H53 0.9300 . ?
C53 C52 1.375(7) . ?
C37 H37 0.9300 . ?
C37 C38 1.352(6) . ?
C6 C7 1.378(6) . ?
C6 C31 1.509(6) . ?
C38 H38 0.9300 . ?
C18 H18 0.9300 . ?
C18 C19 1.395(5) . ?
C13 H13 0.9300 . ?
C45 H45 0.9300 . ?
C45 C46 1.367(5) . ?
C46 H46 0.9300 . ?
C49 H49 0.9300 . ?
C49 C50 1.384(5) . ?
C19 H19 0.9300 . ?
C19 C20 1.359(7) . ?
C7 H7 0.9300 . ?
C52 H52 0.9300 . ?
C52 C51 1.371(8) . ?
C21 H21 0.9300 . ?
C21 C22 1.389(6) . ?
C21 C20 1.375(7) . ?
C22 H22 0.9300 . ?
C20 H20 0.9300 . ?
C51 H51 0.9300 . ?
C51 C50 1.371(7) . ?
C50 H50 0.9300 . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C27 1.361(11) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C57 C58 1.372(9) . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 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
C55 O56 C57 114.6(4) . . ?
C9 N10 C1 120.6(2) . . ?
C9 N10 C30 117.5(3) . . ?
C30 N10 C1 114.2(3) . . ?
C47 C42 C32 120.0(3) . . ?
C47 C42 C43 118.6(3) . . ?
C43 C42 C32 121.3(3) . . ?
C9 C4 C3 119.5(3) . . ?
C5 C4 C3 121.4(3) . . ?
C5 C4 C9 119.0(3) . . ?
O60 C54 C33 123.5(3) . . ?
O60 C54 C55 120.1(3) . . ?
C33 C54 C55 116.4(3) . . ?
C24 O25 C26 115.2(4) . . ?
C36 N35 C34 121.1(3) . . ?
C36 N35 C61 118.4(3) . . ?
C61 N35 C34 114.8(4) . . ?
C42 C47 H47 119.6 . . ?
C46 C47 C42 120.8(3) . . ?
C46 C47 H47 119.6 . . ?
C40 C41 C32 121.5(3) . . ?
C40 C41 C36 119.1(3) . . ?
C36 C41 C32 119.4(3) . . ?
C42 C32 H32 107.6 . . ?
C42 C32 C33 110.7(2) . . ?
C41 C32 C42 115.1(2) . . ?
C41 C32 H32 107.6 . . ?
C41 C32 C33 107.9(2) . . ?
C33 C32 H32 107.6 . . ?
C4 C3 H3 107.3 . . ?
C4 C3 C11 114.9(2) . . ?
C4 C3 C2 108.9(2) . . ?
C11 C3 H3 107.3 . . ?
C11 C3 C2 110.8(2) . . ?
C2 C3 H3 107.3 . . ?
C16 C11 C3 120.6(3) . . ?
C12 C11 C3 121.2(3) . . ?
C12 C11 C16 118.1(3) . . ?
C54 C33 C32 107.7(2) . . ?
C54 C33 H33 109.3 . . ?
C54 C33 C34 111.1(2) . . ?
C32 C33 H33 109.3 . . ?
C34 C33 C32 110.1(2) . . ?
C34 C33 H33 109.3 . . ?
C41 C40 H40 118.4 . . ?
C41 C40 C39 123.1(3) . . ?
C39 C40 H40 118.4 . . ?
O29 C23 C2 123.3(3) . . ?
O29 C23 C24 120.5(3) . . ?
C2 C23 C24 116.2(3) . . ?
C42 C43 H43 119.8 . . ?
C44 C43 C42 120.3(3) . . ?
C44 C43 H43 119.8 . . ?
C3 C2 H2 109.3 . . ?
C23 C2 C3 108.5(2) . . ?
C23 C2 H2 109.3 . . ?
C23 C2 C1 110.9(3) . . ?
C1 C2 C3 109.3(2) . . ?
C1 C2 H2 109.3 . . ?
N10 C9 C4 122.2(3) . . ?
N10 C9 C8 120.1(3) . . ?
C8 C9 C4 117.8(3) . . ?
O59 C55 O56 125.8(3) . . ?
O59 C55 C54 122.1(3) . . ?
O56 C55 C54 112.1(3) . . ?
C11 C16 H16 119.6 . . ?
C11 C16 C15 120.7(3) . . ?
C15 C16 H16 119.6 . . ?
C4 C5 H5 118.4 . . ?
C4 C5 C6 123.2(3) . . ?
C6 C5 H5 118.4 . . ?
C53 C48 C34 121.1(3) . . ?
C53 C48 C49 117.8(3) . . ?
C49 C48 C34 121.1(3) . . ?
O25 C24 C23 111.7(3) . . ?
O28 C24 O25 124.7(4) . . ?
O28 C24 C23 123.6(3) . . ?
C15 C14 H14 120.3 . . ?
C15 C14 C13 119.4(3) . . ?
C13 C14 H14 120.3 . . ?
C16 C15 H15 119.8 . . ?
C14 C15 C16 120.5(3) . . ?
C14 C15 H15 119.8 . . ?
C9 C8 H8 119.4 . . ?
C7 C8 C9 121.3(3) . . ?
C7 C8 H8 119.4 . . ?
C40 C39 C62 121.3(4) . . ?
C38 C39 C40 116.4(3) . . ?
C38 C39 C62 122.3(4) . . ?
C18 C17 C1 121.1(3) . . ?
C18 C17 C22 118.2(3) . . ?
C22 C17 C1 120.7(3) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 C11 120.6(3) . . ?
C13 C12 H12 119.7 . . ?
N10 C1 C2 109.8(2) . . ?
N10 C1 C17 111.3(3) . . ?
N10 C1 H1 108.5 . . ?
C2 C1 H1 108.5 . . ?
C17 C1 C2 110.3(3) . . ?
C17 C1 H1 108.5 . . ?
C43 C44 H44 119.9 . . ?
C45 C44 C43 120.2(3) . . ?
C45 C44 H44 119.9 . . ?
N35 C34 C33 109.3(3) . . ?
N35 C34 C48 111.1(3) . . ?
N35 C34 H34 108.5 . . ?
C33 C34 H34 108.5 . . ?
C48 C34 C33 110.9(3) . . ?
C48 C34 H34 108.5 . . ?
N35 C36 C41 122.3(3) . . ?
N35 C36 C37 120.5(3) . . ?
C37 C36 C41 117.2(3) . . ?
C48 C53 H53 119.4 . . ?
C52 C53 C48 121.2(5) . . ?
C52 C53 H53 119.4 . . ?
C36 C37 H37 119.1 . . ?
C38 C37 C36 121.9(4) . . ?
C38 C37 H37 119.1 . . ?
C5 C6 C31 121.8(4) . . ?
C7 C6 C5 116.8(3) . . ?
C7 C6 C31 121.3(4) . . ?
C39 C38 H38 118.8 . . ?
C37 C38 C39 122.3(4) . . ?
C37 C38 H38 118.8 . . ?
C17 C18 H18 119.7 . . ?
C17 C18 C19 120.5(4) . . ?
C19 C18 H18 119.7 . . ?
C14 C13 C12 120.6(3) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C44 C45 H45 120.0 . . ?
C46 C45 C44 120.1(3) . . ?
C46 C45 H45 120.0 . . ?
C47 C46 H46 120.0 . . ?
C45 C46 C47 120.0(3) . . ?
C45 C46 H46 120.0 . . ?
C48 C49 H49 119.7 . . ?
C50 C49 C48 120.6(4) . . ?
C50 C49 H49 119.7 . . ?
C18 C19 H19 119.7 . . ?
C20 C19 C18 120.5(5) . . ?
C20 C19 H19 119.7 . . ?
C8 C7 C6 121.9(4) . . ?
C8 C7 H7 119.1 . . ?
C6 C7 H7 119.1 . . ?
C53 C52 H52 119.7 . . ?
C51 C52 C53 120.5(4) . . ?
C51 C52 H52 119.7 . . ?
C22 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
C20 C21 C22 119.8(4) . . ?
C17 C22 C21 121.0(4) . . ?
C17 C22 H22 119.5 . . ?
C21 C22 H22 119.5 . . ?
C19 C20 C21 119.9(4) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 H20 120.1 . . ?
C52 C51 H51 120.5 . . ?
C52 C51 C50 119.1(4) . . ?
C50 C51 H51 120.5 . . ?
C49 C50 H50 119.6 . . ?
C51 C50 C49 120.7(5) . . ?
C51 C50 H50 119.6 . . ?
N35 C61 H61A 109.5 . . ?
N35 C61 H61B 109.5 . . ?
N35 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
N10 C30 H30A 109.5 . . ?
N10 C30 H30B 109.5 . . ?
N10 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C6 C31 H31A 109.5 . . ?
C6 C31 H31B 109.5 . . ?
C6 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O25 C26 H26A 109.3 . . ?
O25 C26 H26B 109.3 . . ?
H26A C26 H26B 107.9 . . ?
C27 C26 O25 111.7(6) . . ?
C27 C26 H26A 109.3 . . ?
C27 C26 H26B 109.3 . . ?
O56 C57 H57A 109.6 . . ?
O56 C57 H57B 109.6 . . ?
H57A C57 H57B 108.1 . . ?
C58 C57 O56 110.3(5) . . ?
C58 C57 H57A 109.6 . . ?
C58 C57 H57B 109.6 . . ?
C39 C62 H62A 109.5 . . ?
C39 C62 H62B 109.5 . . ?
C39 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 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
O29 C23 C2 C3 77.5(4) . . . . ?
O29 C23 C2 C1 -42.6(4) . . . . ?
O29 C23 C24 O25 -34.3(5) . . . . ?
O29 C23 C24 O28 144.6(4) . . . . ?
O60 C54 C33 C32 79.2(3) . . . . ?
O60 C54 C33 C34 -41.6(4) . . . . ?
O60 C54 C55 O59 142.9(4) . . . . ?
O60 C54 C55 O56 -35.6(4) . . . . ?
N10 C9 C8 C7 -179.8(3) . . . . ?
C42 C47 C46 C45 0.2(5) . . . . ?
C42 C32 C33 C54 53.8(3) . . . . ?
C42 C32 C33 C34 175.2(3) . . . . ?
C42 C43 C44 C45 0.7(5) . . . . ?
C4 C3 C11 C16 122.0(3) . . . . ?
C4 C3 C11 C12 -61.2(3) . . . . ?
C4 C3 C2 C23 -177.5(2) . . . . ?
C4 C3 C2 C1 -56.4(3) . . . . ?
C4 C9 C8 C7 -1.3(5) . . . . ?
C4 C5 C6 C7 -1.8(5) . . . . ?
C4 C5 C6 C31 178.8(4) . . . . ?
C54 C33 C34 N35 177.6(3) . . . . ?
C54 C33 C34 C48 -59.6(3) . . . . ?
N35 C36 C37 C38 -180.0(4) . . . . ?
C47 C42 C32 C41 124.1(3) . . . . ?
C47 C42 C32 C33 -113.1(3) . . . . ?
C47 C42 C43 C44 -0.4(4) . . . . ?
C41 C32 C33 C54 -179.3(2) . . . . ?
C41 C32 C33 C34 -58.0(3) . . . . ?
C41 C40 C39 C38 -0.6(5) . . . . ?
C41 C40 C39 C62 -178.0(4) . . . . ?
C41 C36 C37 C38 -1.0(5) . . . . ?
C32 C42 C47 C46 175.9(3) . . . . ?
C32 C42 C43 C44 -176.3(3) . . . . ?
C32 C41 C40 C39 -178.7(3) . . . . ?
C32 C41 C36 N35 -1.6(4) . . . . ?
C32 C41 C36 C37 179.5(3) . . . . ?
C32 C33 C34 N35 58.3(3) . . . . ?
C32 C33 C34 C48 -178.9(3) . . . . ?
C3 C4 C9 N10 -1.2(4) . . . . ?
C3 C4 C9 C8 -179.8(3) . . . . ?
C3 C4 C5 C6 -178.7(3) . . . . ?
C3 C11 C16 C15 176.9(3) . . . . ?
C3 C11 C12 C13 -176.7(3) . . . . ?
C3 C2 C1 N10 59.1(3) . . . . ?
C3 C2 C1 C17 -177.8(3) . . . . ?
C11 C3 C2 C23 55.3(3) . . . . ?
C11 C3 C2 C1 176.4(3) . . . . ?
C11 C16 C15 C14 -0.4(5) . . . . ?
C11 C12 C13 C14 0.0(5) . . . . ?
C33 C54 C55 O59 -37.7(4) . . . . ?
C33 C54 C55 O56 143.7(3) . . . . ?
C40 C41 C32 C42 -27.7(4) . . . . ?
C40 C41 C32 C33 -152.0(3) . . . . ?
C40 C41 C36 N35 -179.9(3) . . . . ?
C40 C41 C36 C37 1.1(4) . . . . ?
C40 C39 C38 C37 0.8(6) . . . . ?
C23 C2 C1 N10 178.8(3) . . . . ?
C23 C2 C1 C17 -58.2(3) . . . . ?
C43 C42 C47 C46 0.0(5) . . . . ?
C43 C42 C32 C41 -60.1(3) . . . . ?
C43 C42 C32 C33 62.7(3) . . . . ?
C43 C44 C45 C46 -0.5(6) . . . . ?
C2 C3 C11 C16 -114.1(3) . . . . ?
C2 C3 C11 C12 62.7(4) . . . . ?
C2 C23 C24 O25 145.5(3) . . . . ?
C2 C23 C24 O28 -35.6(5) . . . . ?
C9 N10 C1 C2 -32.7(4) . . . . ?
C9 N10 C1 C17 -155.1(3) . . . . ?
C9 C4 C3 C11 153.0(3) . . . . ?
C9 C4 C3 C2 28.2(3) . . . . ?
C9 C4 C5 C6 0.0(5) . . . . ?
C9 C8 C7 C6 -0.6(6) . . . . ?
C55 O56 C57 C58 167.3(7) . . . . ?
C55 C54 C33 C32 -100.2(3) . . . . ?
C55 C54 C33 C34 139.1(3) . . . . ?
C16 C11 C12 C13 0.2(5) . . . . ?
C5 C4 C3 C11 -28.3(4) . . . . ?
C5 C4 C3 C2 -153.2(3) . . . . ?
C5 C4 C9 N10 -180.0(3) . . . . ?
C5 C4 C9 C8 1.5(4) . . . . ?
C5 C6 C7 C8 2.1(6) . . . . ?
C48 C53 C52 C51 0.4(7) . . . . ?
C48 C49 C50 C51 0.1(7) . . . . ?
C24 O25 C26 C27 156.1(9) . . . . ?
C24 C23 C2 C3 -102.3(3) . . . . ?
C24 C23 C2 C1 137.6(3) . . . . ?
C15 C14 C13 C12 -0.4(6) . . . . ?
C17 C18 C19 C20 1.7(7) . . . . ?
C12 C11 C16 C15 0.0(5) . . . . ?
C1 N10 C9 C4 3.5(5) . . . . ?
C1 N10 C9 C8 -178.1(3) . . . . ?
C1 C17 C18 C19 178.5(4) . . . . ?
C1 C17 C22 C21 -180.0(4) . . . . ?
C44 C45 C46 C47 0.1(6) . . . . ?
C34 N35 C36 C41 1.2(5) . . . . ?
C34 N35 C36 C37 -179.9(3) . . . . ?
C34 C48 C53 C52 -178.3(4) . . . . ?
C34 C48 C49 C50 178.0(4) . . . . ?
C36 N35 C34 C33 -29.8(4) . . . . ?
C36 N35 C34 C48 -152.5(3) . . . . ?
C36 C41 C32 C42 154.0(3) . . . . ?
C36 C41 C32 C33 29.7(3) . . . . ?
C36 C41 C40 C39 -0.4(5) . . . . ?
C36 C37 C38 C39 0.0(6) . . . . ?
C53 C48 C34 N35 -119.4(4) . . . . ?
C53 C48 C34 C33 118.8(4) . . . . ?
C53 C48 C49 C50 -0.5(6) . . . . ?
C53 C52 C51 C50 -0.8(8) . . . . ?
C18 C17 C1 N10 61.7(4) . . . . ?
C18 C17 C1 C2 -60.4(4) . . . . ?
C18 C17 C22 C21 -0.3(7) . . . . ?
C18 C19 C20 C21 -0.5(8) . . . . ?
C13 C14 C15 C16 0.6(5) . . . . ?
C49 C48 C34 N35 62.1(4) . . . . ?
C49 C48 C34 C33 -59.7(4) . . . . ?
C49 C48 C53 C52 0.3(6) . . . . ?
C52 C51 C50 C49 0.5(8) . . . . ?
C22 C17 C1 N10 -118.5(4) . . . . ?
C22 C17 C1 C2 119.4(4) . . . . ?
C22 C17 C18 C19 -1.2(6) . . . . ?
C22 C21 C20 C19 -1.0(8) . . . . ?
C20 C21 C22 C17 1.4(8) . . . . ?
C61 N35 C34 C33 177.4(4) . . . . ?
C61 N35 C34 C48 54.7(5) . . . . ?
C61 N35 C36 C41 153.0(5) . . . . ?
C61 N35 C36 C37 -28.1(6) . . . . ?
C30 N10 C9 C4 151.1(4) . . . . ?
C30 N10 C9 C8 -30.4(6) . . . . ?
C30 N10 C1 C2 178.6(4) . . . . ?
C30 N10 C1 C17 56.2(5) . . . . ?
C31 C6 C7 C8 -178.5(4) . . . . ?
C26 O25 C24 O28 -1.2(8) . . . . ?
C26 O25 C24 C23 177.7(6) . . . . ?
C57 O56 C55 O59 1.0(6) . . . . ?
C57 O56 C55 C54 179.5(4) . . . . ?
C62 C39 C38 C37 178.2(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.903
_oxdiff_exptl_absorpt_empirical_full_min 0.625
