# Supplementary Information (SI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2025

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

data_cxx-70
_database_code_depnum_ccdc_archive 'CCDC 2390597'
loop_
_audit_author_name
_audit_author_address
'Gang Zhang'
;Nanjing Forestry University
China
;
_audit_update_record             
;
2024-10-13 deposited with the CCDC.	2024-11-19 downloaded from the CCDC.
;
_audit_creation_date             2023-08-12
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H33 N O3'
_chemical_formula_sum            'C33 H33 N O3'
_chemical_formula_weight         491.60
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   8.5381(13)
_cell_length_b                   11.5788(12)
_cell_length_c                   13.9638(13)
_cell_angle_alpha                104.306(9)
_cell_angle_beta                 101.301(11)
_cell_angle_gamma                96.055(10)
_cell_volume                     1294.4(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1317
_cell_measurement_temperature    156(50)
_cell_measurement_theta_max      73.9130
_cell_measurement_theta_min      4.0230
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.629
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72148
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.33c (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_density_diffrn    1.261
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             524
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1236
_diffrn_reflns_av_unetI/netI     0.2148
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11854
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        66.598
_diffrn_reflns_theta_max         66.598
_diffrn_reflns_theta_min         3.357
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      156(50)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -25.00  17.00   0.50    0.50    --    0.00 -82.00  30.00   84
  2  ω      1.00  89.00   0.50    0.50    --    0.00  38.00  90.00  176
  3  ω    -32.00  28.00   0.50    0.50    --    0.00 -82.00 120.00  120
  4  ω    -24.00  30.00   0.50    0.50    --    0.00 -82.00 -60.00  108
  5  ω      0.00  30.00   0.50    0.50    --    0.00 -82.00-120.00   60
  6  ω     72.00 172.00   0.50    0.80    --   95.80  15.00   0.00  200
  7  ω      6.00  94.00   0.50    0.80    --   95.80 -61.00  30.00  176
  8  ω     68.00 112.00   0.50    0.80    --   95.80 -30.00 -30.00   88
  9  ω     14.00 108.00   0.50    0.80    --   95.80 -61.00-120.00  188
 10  ω      6.00 126.00   0.50    0.80    --   95.80 -82.00-120.00  240
 11  ω      6.00  42.00   0.50    0.80    --   95.80 -61.00  90.00   72
 12  ω     48.00 111.00   0.50    0.80    --   95.80 -61.00  90.00  126
 13  ω     29.00 127.00   0.50    0.80    --   95.80 -82.00  30.00  196
 14  ω      7.00  50.00   0.50    0.80    --   95.80 -45.00-180.00   86
 15  ω      6.00  64.00   0.50    0.80    --   95.80 -82.00 120.00  116
 16  ω     90.00 115.00   0.50    0.80    --   95.80 -45.00-180.00   50
 17  ω     74.00 120.00   0.50    0.80    --   95.80 -82.00 120.00   92
 18  ω     87.00 113.00   0.50    0.80    --   95.80 -82.00 -60.00   52
 19  ω     85.00 111.00   0.50    0.80    --   95.80 -30.00-120.00   52
 20  ω     93.00 185.00   0.50    0.80    --   95.80  30.00 -60.00  184
 21  ω     15.00  41.00   0.50    0.80    --   95.80 -30.00 -30.00   52
 22  ω     95.00 121.00   0.50    2.00    --   95.80 -82.00 150.00   52
 23  ω    -16.00  10.00   0.50    2.00    --    0.00  19.00  30.00   52
 24  ω     18.00  32.50   0.50    2.00    --    0.00  19.00  30.00   29
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0411310000
_diffrn_orient_matrix_UB_12      -0.0690450000
_diffrn_orient_matrix_UB_13      0.0754180000
_diffrn_orient_matrix_UB_21      -0.1621983000
_diffrn_orient_matrix_UB_22      -0.0612249000
_diffrn_orient_matrix_UB_23      -0.0749152000
_diffrn_orient_matrix_UB_31      0.0822722000
_diffrn_orient_matrix_UB_32      -0.1041423000
_diffrn_orient_matrix_UB_33      -0.0488870000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2090
_reflns_number_total             4527
_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 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.283
_refine_diff_density_min         -0.276
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.937
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     374
_refine_ls_number_reflns         4527
_refine_ls_number_restraints     39
_refine_ls_R_factor_all          0.1681
_refine_ls_R_factor_gt           0.0863
_refine_ls_restrained_S_all      0.936
_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)+(0.0003P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1918
_refine_ls_wR_factor_ref         0.2444
_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
 C30-C32 \\sim C30-C32B
 with sigma of 0.02
 C30-C29 \\sim C30-C30B
 with sigma of 0.02
 C30-C33 \\sim C30-C31B
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 C29, C30, C32, C33
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.004
 C30, C30B, C31B, C32B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.004
4. Others
 Sof(C30B)=Sof(H30A)=Sof(H30B)=Sof(H30C)=Sof(C31B)=Sof(H31A)=Sof(H31B)=
 Sof(H31C)=Sof(C32B)=Sof(H32D)=Sof(H32E)=Sof(H32F)=1-FVAR(1)
 Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(H29C)=Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(H32C)=
 Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(H33C)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C11(H11), C13(H13), C23(H23), C25(H25)
5.b Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C14(H14A,H14B,H14C), C16(H16A,H16B,H16C), C17(H17A,H17B,
 H17C), C26(H26A,H26B,H26C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C),
 C30B(H30A,H30B,H30C), C31B(H31A,H31B,H31C), C32(H32A,H32B,H32C), C32B(H32D,
 H32E,H32F), C33(H33A,H33B,H33C)
;
_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
O1 O 0.6421(3) 0.8302(2) 0.5607(2) 0.0548(9) Uani 1 1 d . . . . .
O2 O 0.1995(4) 0.5188(3) 0.8196(2) 0.0621(9) Uani 1 1 d . . . . .
O3 O 0.2010(4) 0.2828(2) 0.7111(2) 0.0639(10) Uani 1 1 d . . . . .
N1 N 0.3078(4) 0.5387(3) 0.5458(2) 0.0437(9) Uani 1 1 d . . . . .
C1 C 0.2962(5) 0.6413(4) 0.2799(3) 0.0499(12) Uani 1 1 d . . . . .
C2 C 0.4111(5) 0.7074(3) 0.3665(3) 0.0485(12) Uani 1 1 d . . . . .
H2 H 0.482331 0.774323 0.363132 0.058 Uiso 1 1 calc R U . . .
C3 C -0.0157(5) 0.0112(3) 0.3100(3) 0.0564(13) Uani 1 1 d . . . . .
H3A H 0.045380 0.042277 0.266548 0.085 Uiso 1 1 calc R U . . .
H3B H -0.078082 -0.068552 0.272176 0.085 Uiso 1 1 calc R U . . .
H3C H 0.059633 0.004464 0.370300 0.085 Uiso 1 1 calc R U . . .
C4 C 0.1948(5) 0.5394(3) 0.2841(3) 0.0516(12) Uani 1 1 d . . . . .
H4 H 0.118457 0.492257 0.224526 0.062 Uiso 1 1 calc R U . . .
C5 C 0.2051(5) 0.5072(3) 0.3742(3) 0.0444(11) Uani 1 1 d . . . . .
C6 C 0.3174(5) 0.5802(3) 0.4601(3) 0.0434(11) Uani 1 1 d . . . . .
C7 C 0.5421(5) 0.7442(3) 0.5530(3) 0.0439(11) Uani 1 1 d . . . . .
C8 C 0.5257(5) 0.6988(3) 0.6434(3) 0.0422(11) Uani 1 1 d . . . . .
C9 C 0.4067(5) 0.6019(3) 0.6401(3) 0.0446(11) Uani 1 1 d . . . . .
C10 C 0.3860(5) 0.5807(3) 0.7322(3) 0.0435(11) Uani 1 1 d . . . . .
C11 C 0.4918(5) 0.6522(3) 0.8228(3) 0.0481(12) Uani 1 1 d . . . . .
H11 H 0.476011 0.638094 0.884656 0.058 Uiso 1 1 calc R U . . .
C12 C 0.6166(5) 0.7410(3) 0.8285(3) 0.0450(11) Uani 1 1 d . . . . .
C13 C 0.6272(5) 0.7639(3) 0.7363(3) 0.0482(12) Uani 1 1 d . . . . .
H13 H 0.707918 0.827381 0.736933 0.058 Uiso 1 1 calc R U . . .
C14 C 0.6960(6) 0.7783(4) 1.0190(3) 0.0681(15) Uani 1 1 d . . . . .
H14A H 0.585469 0.787095 1.025643 0.102 Uiso 1 1 calc R U . . .
H14B H 0.773211 0.828455 1.080493 0.102 Uiso 1 1 calc R U . . .
H14C H 0.709514 0.693493 1.009737 0.102 Uiso 1 1 calc R U . . .
C15 C 0.7270(5) 0.8183(4) 0.9274(3) 0.0503(12) Uani 1 1 d . . . . .
C16 C 0.9020(5) 0.8108(4) 0.9225(3) 0.0638(14) Uani 1 1 d . . . . .
H16A H 0.920115 0.727007 0.913937 0.096 Uiso 1 1 calc R U . . .
H16B H 0.973931 0.862381 0.985528 0.096 Uiso 1 1 calc R U . . .
H16C H 0.924679 0.838032 0.864788 0.096 Uiso 1 1 calc R U . . .
C17 C 0.7007(6) 0.9504(3) 0.9416(4) 0.0743(17) Uani 1 1 d . . . . .
H17A H 0.729155 0.979062 0.885804 0.111 Uiso 1 1 calc R U . . .
H17B H 0.769435 1.000618 1.006343 0.111 Uiso 1 1 calc R U . . .
H17C H 0.586925 0.955597 0.941589 0.111 Uiso 1 1 calc R U . . .
C18 C 0.2565(6) 0.4944(4) 0.7451(4) 0.0515(12) Uani 1 1 d . . . . .
C19 C 0.2031(5) 0.3670(4) 0.6725(3) 0.0476(11) Uani 1 1 d . . . . .
C20 C 0.1446(5) 0.3522(3) 0.5643(3) 0.0432(11) Uani 1 1 d . . . . .
C21 C 0.1891(5) 0.4342(3) 0.5125(3) 0.0428(11) Uani 1 1 d . . . . .
C22 C 0.1240(5) 0.4114(3) 0.4074(3) 0.0449(11) Uani 1 1 d . . . . .
C23 C 0.0159(5) 0.3077(3) 0.3547(3) 0.0487(12) Uani 1 1 d . . . . .
H23 H -0.029104 0.294730 0.284339 0.058 Uiso 1 1 calc R U . . .
C24 C -0.0288(5) 0.2213(3) 0.4028(3) 0.0443(11) Uani 1 1 d . . . . .
C25 C 0.0356(5) 0.2471(3) 0.5068(3) 0.0482(12) Uani 1 1 d . . . . .
H25 H 0.004066 0.190233 0.540978 0.058 Uiso 1 1 calc R U . . .
C26 C -0.2300(5) 0.0465(3) 0.4079(3) 0.0621(14) Uani 1 1 d . . . . .
H26A H -0.155767 0.032517 0.465524 0.093 Uiso 1 1 calc R U . . .
H26B H -0.297582 -0.030131 0.366724 0.093 Uiso 1 1 calc R U . . .
H26C H -0.299130 0.103686 0.433209 0.093 Uiso 1 1 calc R U . . .
C27 C -0.1322(5) 0.0986(3) 0.3428(3) 0.0478(12) Uani 1 1 d . . . . .
C28 C -0.2505(5) 0.1072(4) 0.2478(3) 0.0585(13) Uani 1 1 d . . . . .
H28A H -0.318578 0.167916 0.267412 0.088 Uiso 1 1 calc R U . . .
H28B H -0.319071 0.028560 0.214148 0.088 Uiso 1 1 calc R U . . .
H28C H -0.189576 0.130561 0.201061 0.088 Uiso 1 1 calc R U . . .
C29 C 0.1045(8) 0.7018(7) 0.1512(6) 0.074(2) Uani 0.784(8) 1 d D . P A 1
H29A H 0.028912 0.627387 0.140080 0.110 Uiso 0.784(8) 1 calc R U P A 1
H29B H 0.089996 0.727410 0.088598 0.110 Uiso 0.784(8) 1 calc R U P A 1
H29C H 0.083277 0.765337 0.205790 0.110 Uiso 0.784(8) 1 calc R U P A 1
C30 C 0.2764(6) 0.6791(4) 0.1807(3) 0.0541(12) Uani 1 1 d D . . . .
C30B C 0.199(4) 0.7937(19) 0.198(2) 0.095(11) Uani 0.216(8) 1 d D . P A 2
H30A H 0.108963 0.782436 0.230745 0.142 Uiso 0.216(8) 1 calc R U P A 2
H30B H 0.159149 0.810142 0.133117 0.142 Uiso 0.216(8) 1 calc R U P A 2
H30C H 0.280257 0.862000 0.242548 0.142 Uiso 0.216(8) 1 calc R U P A 2
C31 C 0.4242(5) 0.6773(3) 0.4594(3) 0.0450(11) Uani 1 1 d . . . . .
C31B C 0.143(3) 0.585(2) 0.0901(16) 0.079(9) Uani 0.216(8) 1 d D . P A 2
H31A H 0.164847 0.502885 0.085610 0.119 Uiso 0.216(8) 1 calc R U P A 2
H31B H 0.146654 0.603954 0.025820 0.119 Uiso 0.216(8) 1 calc R U P A 2
H31C H 0.035014 0.591308 0.103505 0.119 Uiso 0.216(8) 1 calc R U P A 2
C32 C 0.3880(7) 0.7978(5) 0.1926(4) 0.0583(19) Uani 0.784(8) 1 d D . P A 1
H32A H 0.364390 0.862529 0.245201 0.087 Uiso 0.784(8) 1 calc R U P A 1
H32B H 0.369481 0.818889 0.127961 0.087 Uiso 0.784(8) 1 calc R U P A 1
H32C H 0.501218 0.787414 0.212188 0.087 Uiso 0.784(8) 1 calc R U P A 1
C32B C 0.427(3) 0.672(3) 0.138(2) 0.108(11) Uani 0.216(8) 1 d D . P A 2
H32D H 0.508248 0.743629 0.175219 0.161 Uiso 0.216(8) 1 calc R U P A 2
H32E H 0.398635 0.669739 0.065987 0.161 Uiso 0.216(8) 1 calc R U P A 2
H32F H 0.470465 0.599273 0.145502 0.161 Uiso 0.216(8) 1 calc R U P A 2
C33 C 0.3175(10) 0.5828(5) 0.0974(5) 0.070(2) Uani 0.784(8) 1 d D . P A 1
H33A H 0.430911 0.573294 0.117867 0.104 Uiso 0.784(8) 1 calc R U P A 1
H33B H 0.300853 0.607344 0.034335 0.104 Uiso 0.784(8) 1 calc R U P A 1
H33C H 0.247355 0.505904 0.086570 0.104 Uiso 0.784(8) 1 calc R U P A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C7 1.209(4) . ?
O2 C18 1.217(5) . ?
O3 C19 1.225(5) . ?
N1 C6 1.409(5) . ?
N1 C9 1.393(4) . ?
N1 C21 1.408(4) . ?
C1 C2 1.389(5) . ?
C1 C4 1.408(6) . ?
C1 C30 1.537(6) . ?
C2 H2 0.9500 . ?
C2 C31 1.412(6) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C3 C27 1.545(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.388(6) . ?
C5 C6 1.396(5) . ?
C5 C22 1.464(6) . ?
C6 C31 1.374(5) . ?
C7 C8 1.507(6) . ?
C7 C31 1.463(5) . ?
C8 C9 1.418(6) . ?
C8 C13 1.394(5) . ?
C9 C10 1.408(6) . ?
C10 C11 1.406(5) . ?
C10 C18 1.479(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.376(5) . ?
C12 C13 1.394(6) . ?
C12 C15 1.516(5) . ?
C13 H13 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C14 C15 1.523(6) . ?
C15 C16 1.520(6) . ?
C15 C17 1.539(5) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.533(6) . ?
C19 C20 1.456(6) . ?
C20 C21 1.393(6) . ?
C20 C25 1.406(5) . ?
C21 C22 1.411(5) . ?
C22 C23 1.378(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.397(6) . ?
C24 C25 1.392(5) . ?
C24 C27 1.535(5) . ?
C25 H25 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C26 C27 1.534(6) . ?
C27 C28 1.533(5) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C29 C30 1.513(7) . ?
C30 C30B 1.531(15) . ?
C30 C31B 1.605(15) . ?
C30 C32 1.541(6) . ?
C30 C32B 1.519(17) . ?
C30 C33 1.523(6) . ?
C30B H30A 0.9800 . ?
C30B H30B 0.9800 . ?
C30B H30C 0.9800 . ?
C31B H31A 0.9800 . ?
C31B H31B 0.9800 . ?
C31B H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C32B H32D 0.9800 . ?
C32B H32E 0.9800 . ?
C32B H32F 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 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
C9 N1 C6 119.5(3) . . ?
C9 N1 C21 133.5(4) . . ?
C21 N1 C6 107.0(3) . . ?
C2 C1 C4 119.2(4) . . ?
C2 C1 C30 121.1(4) . . ?
C4 C1 C30 119.7(4) . . ?
C1 C2 H2 119.3 . . ?
C1 C2 C31 121.4(4) . . ?
C31 C2 H2 119.3 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C27 C3 H3A 109.5 . . ?
C27 C3 H3B 109.5 . . ?
C27 C3 H3C 109.5 . . ?
C1 C4 H4 119.6 . . ?
C5 C4 C1 120.7(4) . . ?
C5 C4 H4 119.6 . . ?
C4 C5 C6 117.6(4) . . ?
C4 C5 C22 136.4(4) . . ?
C6 C5 C22 106.0(4) . . ?
C5 C6 N1 110.6(4) . . ?
C31 C6 N1 125.3(4) . . ?
C31 C6 C5 124.1(4) . . ?
O1 C7 C8 121.4(4) . . ?
O1 C7 C31 125.0(4) . . ?
C31 C7 C8 113.6(4) . . ?
C9 C8 C7 124.0(4) . . ?
C13 C8 C7 116.4(4) . . ?
C13 C8 C9 119.3(4) . . ?
N1 C9 C8 117.7(4) . . ?
N1 C9 C10 123.4(4) . . ?
C10 C9 C8 118.7(4) . . ?
C9 C10 C18 126.5(4) . . ?
C11 C10 C9 118.1(4) . . ?
C11 C10 C18 115.3(4) . . ?
C10 C11 H11 117.5 . . ?
C12 C11 C10 124.9(4) . . ?
C12 C11 H11 117.5 . . ?
C11 C12 C13 115.2(4) . . ?
C11 C12 C15 123.8(4) . . ?
C13 C12 C15 120.8(4) . . ?
C8 C13 C12 123.5(4) . . ?
C8 C13 H13 118.2 . . ?
C12 C13 H13 118.2 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
C15 C14 H14C 109.5 . . ?
C12 C15 C14 112.5(4) . . ?
C12 C15 C16 109.2(4) . . ?
C12 C15 C17 108.9(4) . . ?
C14 C15 C17 108.9(4) . . ?
C16 C15 C14 108.4(4) . . ?
C16 C15 C17 108.8(4) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O2 C18 C10 120.4(4) . . ?
O2 C18 C19 117.7(4) . . ?
C10 C18 C19 121.6(4) . . ?
O3 C19 C18 116.8(4) . . ?
O3 C19 C20 123.5(4) . . ?
C20 C19 C18 119.5(4) . . ?
C21 C20 C19 125.0(4) . . ?
C21 C20 C25 117.0(4) . . ?
C25 C20 C19 118.1(4) . . ?
N1 C21 C22 109.2(4) . . ?
C20 C21 N1 130.1(4) . . ?
C20 C21 C22 120.3(4) . . ?
C21 C22 C5 107.1(4) . . ?
C23 C22 C5 132.2(4) . . ?
C23 C22 C21 120.4(4) . . ?
C22 C23 H23 119.4 . . ?
C22 C23 C24 121.2(4) . . ?
C24 C23 H23 119.4 . . ?
C23 C24 C27 121.7(4) . . ?
C25 C24 C23 117.0(4) . . ?
C25 C24 C27 121.1(4) . . ?
C20 C25 H25 118.0 . . ?
C24 C25 C20 124.0(4) . . ?
C24 C25 H25 118.0 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C27 C26 H26A 109.5 . . ?
C27 C26 H26B 109.5 . . ?
C27 C26 H26C 109.5 . . ?
C24 C27 C3 107.5(3) . . ?
C26 C27 C3 108.6(3) . . ?
C26 C27 C24 111.6(3) . . ?
C28 C27 C3 108.9(3) . . ?
C28 C27 C24 112.0(3) . . ?
C28 C27 C26 108.3(4) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C30 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
C30 C29 H29C 109.5 . . ?
C1 C30 C31B 111.8(10) . . ?
C1 C30 C32 112.5(4) . . ?
C29 C30 C1 108.3(4) . . ?
C29 C30 C32 106.6(4) . . ?
C29 C30 C33 111.8(5) . . ?
C30B C30 C1 106.3(12) . . ?
C30B C30 C31B 102.9(15) . . ?
C32B C30 C1 112.1(12) . . ?
C32B C30 C30B 121.7(19) . . ?
C32B C30 C31B 101.6(15) . . ?
C33 C30 C1 110.7(4) . . ?
C33 C30 C32 106.9(5) . . ?
C30 C30B H30A 109.5 . . ?
C30 C30B H30B 109.5 . . ?
C30 C30B H30C 109.5 . . ?
H30A C30B H30B 109.5 . . ?
H30A C30B H30C 109.5 . . ?
H30B C30B H30C 109.5 . . ?
C2 C31 C7 123.7(4) . . ?
C6 C31 C2 116.8(4) . . ?
C6 C31 C7 119.5(4) . . ?
C30 C31B H31A 109.5 . . ?
C30 C31B H31B 109.5 . . ?
C30 C31B H31C 109.5 . . ?
H31A C31B H31B 109.5 . . ?
H31A C31B H31C 109.5 . . ?
H31B C31B H31C 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 . . ?
C30 C32B H32D 109.5 . . ?
C30 C32B H32E 109.5 . . ?
C30 C32B H32F 109.5 . . ?
H32D C32B H32E 109.5 . . ?
H32D C32B H32F 109.5 . . ?
H32E C32B H32F 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 . . ?

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 C7 C8 C9 177.2(3) . . . . ?
O1 C7 C8 C13 2.5(5) . . . . ?
O1 C7 C31 C2 -1.5(6) . . . . ?
O1 C7 C31 C6 179.4(4) . . . . ?
O2 C18 C19 O3 -45.7(6) . . . . ?
O2 C18 C19 C20 128.9(4) . . . . ?
O3 C19 C20 C21 -158.5(4) . . . . ?
O3 C19 C20 C25 21.1(6) . . . . ?
N1 C6 C31 C2 -177.8(3) . . . . ?
N1 C6 C31 C7 1.4(6) . . . . ?
N1 C9 C10 C11 -178.8(3) . . . . ?
N1 C9 C10 C18 -2.6(6) . . . . ?
N1 C21 C22 C5 -0.7(4) . . . . ?
N1 C21 C22 C23 174.0(3) . . . . ?
C1 C2 C31 C6 -0.4(6) . . . . ?
C1 C2 C31 C7 -179.6(3) . . . . ?
C1 C4 C5 C6 0.9(6) . . . . ?
C1 C4 C5 C22 -179.9(4) . . . . ?
C2 C1 C4 C5 2.1(6) . . . . ?
C2 C1 C30 C29 -120.9(5) . . . . ?
C2 C1 C30 C30B -71.4(14) . . . . ?
C2 C1 C30 C31B 177.1(12) . . . . ?
C2 C1 C30 C32 -3.4(6) . . . . ?
C2 C1 C30 C32B 63.8(15) . . . . ?
C2 C1 C30 C33 116.2(5) . . . . ?
C4 C1 C2 C31 -2.4(6) . . . . ?
C4 C1 C30 C29 58.0(5) . . . . ?
C4 C1 C30 C30B 107.5(13) . . . . ?
C4 C1 C30 C31B -4.1(12) . . . . ?
C4 C1 C30 C32 175.5(4) . . . . ?
C4 C1 C30 C32B -117.4(15) . . . . ?
C4 C1 C30 C33 -65.0(6) . . . . ?
C4 C5 C6 N1 177.3(3) . . . . ?
C4 C5 C6 C31 -4.0(6) . . . . ?
C4 C5 C22 C21 -177.6(4) . . . . ?
C4 C5 C22 C23 8.6(8) . . . . ?
C5 C6 C31 C2 3.7(6) . . . . ?
C5 C6 C31 C7 -177.1(3) . . . . ?
C5 C22 C23 C24 171.4(4) . . . . ?
C6 N1 C9 C8 -6.6(5) . . . . ?
C6 N1 C9 C10 168.2(3) . . . . ?
C6 N1 C21 C20 172.7(4) . . . . ?
C6 N1 C21 C22 -0.6(4) . . . . ?
C6 C5 C22 C21 1.7(4) . . . . ?
C6 C5 C22 C23 -172.1(4) . . . . ?
C7 C8 C9 N1 5.6(5) . . . . ?
C7 C8 C9 C10 -169.5(3) . . . . ?
C7 C8 C13 C12 173.6(3) . . . . ?
C8 C7 C31 C2 176.7(3) . . . . ?
C8 C7 C31 C6 -2.5(5) . . . . ?
C8 C9 C10 C11 -3.9(5) . . . . ?
C8 C9 C10 C18 172.2(4) . . . . ?
C9 N1 C6 C5 -177.9(3) . . . . ?
C9 N1 C6 C31 3.4(6) . . . . ?
C9 N1 C21 C20 -7.7(7) . . . . ?
C9 N1 C21 C22 178.9(4) . . . . ?
C9 C8 C13 C12 -1.4(6) . . . . ?
C9 C10 C11 C12 -0.9(6) . . . . ?
C9 C10 C18 O2 -144.2(4) . . . . ?
C9 C10 C18 C19 42.7(6) . . . . ?
C10 C11 C12 C13 4.4(6) . . . . ?
C10 C11 C12 C15 178.8(4) . . . . ?
C10 C18 C19 O3 127.6(5) . . . . ?
C10 C18 C19 C20 -57.7(6) . . . . ?
C11 C10 C18 O2 32.1(6) . . . . ?
C11 C10 C18 C19 -141.1(4) . . . . ?
C11 C12 C13 C8 -3.2(6) . . . . ?
C11 C12 C15 C14 5.9(6) . . . . ?
C11 C12 C15 C16 126.3(4) . . . . ?
C11 C12 C15 C17 -114.9(5) . . . . ?
C13 C8 C9 N1 -179.8(3) . . . . ?
C13 C8 C9 C10 5.0(5) . . . . ?
C13 C12 C15 C14 -179.9(4) . . . . ?
C13 C12 C15 C16 -59.6(5) . . . . ?
C13 C12 C15 C17 59.2(5) . . . . ?
C15 C12 C13 C8 -177.8(3) . . . . ?
C18 C10 C11 C12 -177.5(4) . . . . ?
C18 C19 C20 C21 27.2(6) . . . . ?
C18 C19 C20 C25 -153.2(4) . . . . ?
C19 C20 C21 N1 7.8(7) . . . . ?
C19 C20 C21 C22 -179.5(4) . . . . ?
C19 C20 C25 C24 -179.6(4) . . . . ?
C20 C21 C22 C5 -174.7(3) . . . . ?
C20 C21 C22 C23 -0.1(6) . . . . ?
C21 N1 C6 C5 1.7(4) . . . . ?
C21 N1 C6 C31 -177.0(3) . . . . ?
C21 N1 C9 C8 173.9(3) . . . . ?
C21 N1 C9 C10 -11.3(6) . . . . ?
C21 C20 C25 C24 0.0(6) . . . . ?
C21 C22 C23 C24 -1.7(6) . . . . ?
C22 C5 C6 N1 -2.1(4) . . . . ?
C22 C5 C6 C31 176.6(3) . . . . ?
C22 C23 C24 C25 2.5(6) . . . . ?
C22 C23 C24 C27 -172.3(4) . . . . ?
C23 C24 C25 C20 -1.7(6) . . . . ?
C23 C24 C27 C3 88.0(5) . . . . ?
C23 C24 C27 C26 -153.1(4) . . . . ?
C23 C24 C27 C28 -31.6(6) . . . . ?
C25 C20 C21 N1 -171.8(3) . . . . ?
C25 C20 C21 C22 0.9(6) . . . . ?
C25 C24 C27 C3 -86.6(5) . . . . ?
C25 C24 C27 C26 32.3(5) . . . . ?
C25 C24 C27 C28 153.8(4) . . . . ?
C27 C24 C25 C20 173.1(4) . . . . ?
C30 C1 C2 C31 176.5(4) . . . . ?
C30 C1 C4 C5 -176.8(4) . . . . ?
C31 C7 C8 C9 -1.0(5) . . . . ?
C31 C7 C8 C13 -175.7(3) . . . . ?

_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 2.627
_oxdiff_exptl_absorpt_empirical_full_min 0.268
####################################################################### 
# 
# 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_cxx-1
_database_code_depnum_ccdc_archive 'CCDC 2390598'
loop_
_audit_author_name
_audit_author_address
'Gang Zhang'
;Nanjing Forestry University
China
;
_audit_update_record             
;
2024-10-13 deposited with the CCDC.	2024-11-19 downloaded from the CCDC.
;
_audit_creation_date             2023-03-08
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C39 H37 N3 O'
_chemical_formula_sum            'C39 H37 N3 O'
_chemical_formula_weight         563.71
_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           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   16.4721(5)
_cell_length_b                   27.0374(10)
_cell_length_c                   43.8324(19)
_cell_angle_alpha                90
_cell_angle_beta                 90.02(2)
_cell_angle_gamma                90
_cell_volume                     19521.3(13)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    13868
_cell_measurement_temperature    101(2)
_cell_measurement_theta_max      70.9180
_cell_measurement_theta_min      3.2610
_shelx_estimated_absorpt_T_max   0.965
_shelx_estimated_absorpt_T_min   0.948
_exptl_absorpt_coefficient_mu    0.357
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63179
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.33c (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_density_diffrn    0.767
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4800
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0656
_diffrn_reflns_av_unetI/netI     0.0607
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_number            60687
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        66.590
_diffrn_reflns_theta_max         66.590
_diffrn_reflns_theta_min         3.438
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      101(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     87.00 124.00   0.50    1.00    --   42.30  77.00 150.00   74
  2  ω    -15.00  67.00   0.50    1.00    --   42.30 -57.00  60.00  164
  3  ω     30.00  66.00   0.50    1.00    --   42.30  57.00   0.00   72
  4  ω     70.00 132.00   0.50    1.00    --   42.30  57.00   0.00  124
  5  ω    118.00 159.00   0.50    1.50    --  101.60  82.00 -60.00   82
  6  ω     92.00 181.00   0.50    1.50    --  101.60  82.00  90.00  178
  7  ω     33.00 129.00   0.50    1.50    --  101.60 -63.00  30.00  192
  8  ω    109.00 135.00   0.50    1.50    --  101.60 -77.00  30.00   52
  9  ω     49.00  83.00   0.50    1.50    --  101.60 -77.00  30.00   68
 10  ω    108.00 188.00   0.50    1.50    --  101.60  50.00  30.00  160
 11  ω     71.00  96.00   0.50    1.50    --  101.60  50.00  30.00   50
 12  ω     60.00  85.00   0.50    1.00    --   42.30 -82.00 150.00   50
 13  ω     13.00  76.00   0.50    1.00    --   42.30  57.00 -60.00  126
 14  ω     29.00  55.00   0.50    1.00    --   42.30  57.00-120.00   52
 15  ω    105.00 130.00   0.50    1.00    --   42.30  57.00 -60.00   50
 16  ω     -9.00  17.00   0.50    1.00    --   42.30 -82.00 150.00   52
 17  ω     77.00 104.00   0.50    1.00    --   42.30  57.00-120.00   54
 18  ω     77.00 103.00   0.50    1.50    --  101.60 -82.00 150.00   52
 19  ω     13.00  39.00   0.50    1.50    --  101.60 -82.00 150.00   52
 20  ω     89.00 143.00   0.50    1.50    --  101.60  82.00   0.00  108
 21  ω    166.00 191.00   0.50    1.50    --  101.60  50.00  90.00   50
 22  ω     17.00  48.00   0.50    1.50    --  101.60 -82.00-150.00   62
 23  ω     96.00 141.00   0.50    1.50    --  101.60 -82.00-150.00   90
 24  ω     50.00 121.00   0.50    1.50    --  101.60 -82.00 120.00  142
 25  ω     60.00 139.00   0.50    1.50    --  101.60 -82.00-120.00  158
 26  ω    116.00 149.00   0.50    1.50    --  101.60  50.00  90.00   66
 27  ω     64.00 106.00   0.50    1.50    --  101.60 -82.00-180.00   84
 28  ω     80.00 107.00   0.50    1.50    --  101.60  77.00  90.00   54
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0584827000
_diffrn_orient_matrix_UB_12      -0.0378945000
_diffrn_orient_matrix_UB_13      0.0142410000
_diffrn_orient_matrix_UB_21      -0.0572522000
_diffrn_orient_matrix_UB_22      -0.0422569000
_diffrn_orient_matrix_UB_23      -0.0093672000
_diffrn_orient_matrix_UB_31      0.0451640000
_diffrn_orient_matrix_UB_32      -0.0046428000
_diffrn_orient_matrix_UB_33      -0.0307796000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10852
_reflns_number_total             17067
_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       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.547
_refine_diff_density_min         -0.608
_refine_diff_density_rms         0.133
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.525
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     818
_refine_ls_number_reflns         17067
_refine_ls_number_restraints     46
_refine_ls_R_factor_all          0.1659
_refine_ls_R_factor_gt           0.1336
_refine_ls_restrained_S_all      1.525
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3892
_refine_ls_wR_factor_ref         0.4164
_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
 C69-C72 \\sim C69-C72A
 with sigma of 0.02
 C69-C70 \\sim C69-C70A
 with sigma of 0.02
 C69-C71 \\sim C69-C71A
 with sigma of 0.02
3. Rigid bond restraints
 C14, C17
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C14 \\sim C17: within 2A with sigma of 0.003 and sigma for terminal atoms of
0.006 within 2A
Uanis(C70A) \\sim Ueq: with sigma of 0.0006 and sigma for terminal atoms of
0.0012
Uanis(C14) = Uanis(C17)
5. Rigid body (RIGU) restrains
 C69, C71A, C70A, C72A, C50
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.003
6. Others
 Sof(C71A)=Sof(H71D)=Sof(H71E)=Sof(H71F)=Sof(C70A)=Sof(H70D)=Sof(H70E)=
 Sof(H70F)=Sof(C72A)=Sof(H72D)=Sof(H72E)=Sof(H72F)=1-FVAR(1)
 Sof(C72)=Sof(H72A)=Sof(H72B)=Sof(H72C)=Sof(C70)=Sof(H70A)=Sof(H70B)=Sof(H70C)=
 Sof(C71)=Sof(H71A)=Sof(H71B)=Sof(H71C)=FVAR(1)
7.a Aromatic/amide H refined with riding coordinates:
 C13(H13), C11(H11), C4(H4), C75(H75), C73(H73), C23(H23), C41(H41), C2(H2),
 C43(H43), C64(H64), C61(H61), C21(H21), C28(H28), C63(H63), C51(H51), C62(H62),
  C29(H29), C49(H49), C31(H31), C30(H30)
7.b Idealised Me refined as rotating group:
 C34(H34A,H34B,H34C), C38(H38A,H38B,H38C), C37(H37A,H37B,H37C), C35(H35A,H35B,
 H35C), C77(H77A,H77B,H77C), C33(H33A,H33B,H33C), C39(H39A,H39B,H39C), C66(H66A,
 H66B,H66C), C67(H67A,H67B,H67C), C68(H68A,H68B,H68C), C17(H17A,H17B,H17C),
 C79(H79A,H79B,H79C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C78(H78A,H78B,
 H78C), C72(H72A,H72B,H72C), C70(H70A,H70B,H70C), C71(H71A,H71B,H71C),
 C71A(H71D,H71E,H71F), C70A(H70D,H70E,H70F), C72A(H72D,H72E,H72F)
;
_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
O1 O 0.45933(15) 0.50964(11) 0.69022(8) 0.0612(8) Uani 1 1 d . . . . .
O2 O 0.57419(19) 0.93153(12) 0.68208(10) 0.0819(11) Uani 1 1 d . . . . .
N6 N 0.77887(19) 0.84234(12) 0.68556(8) 0.0521(8) Uani 1 1 d . . . . .
N1 N 0.65122(17) 0.59486(14) 0.66167(9) 0.0557(9) Uani 1 1 d . . . . .
N4 N 0.7240(2) 0.69480(12) 0.72379(9) 0.0531(9) Uani 1 1 d . . . . .
N5 N 0.8864(2) 0.69533(13) 0.70924(10) 0.0585(9) Uani 1 1 d . . . . .
N2 N 0.5700(2) 0.73603(15) 0.62565(9) 0.0622(10) Uani 1 1 d . . . . .
N3 N 0.7386(2) 0.73648(17) 0.62303(9) 0.0682(11) Uani 1 1 d . . . . .
C8 C 0.6015(2) 0.52050(15) 0.68873(10) 0.0497(10) Uani 1 1 d . . . . .
C53 C 0.7811(2) 0.89097(15) 0.67571(10) 0.0528(10) Uani 1 1 d . . . . .
C9 C 0.6619(2) 0.55088(16) 0.67714(11) 0.0537(11) Uani 1 1 d . . . . .
C7 C 0.5169(2) 0.53381(16) 0.68095(11) 0.0543(11) Uani 1 1 d . . . . .
C45 C 0.7018(2) 0.82148(16) 0.69291(10) 0.0512(10) Uani 1 1 d . . . . .
C13 C 0.6252(2) 0.47783(15) 0.70363(10) 0.0511(10) Uani 1 1 d . . . . .
H13 H 0.584564 0.456830 0.711924 0.061 Uiso 1 1 calc R U . . .
C54 C 0.9076(3) 0.86022(15) 0.67182(11) 0.0567(11) Uani 1 1 d . . . . .
C58 C 0.7547(2) 0.73308(14) 0.70927(10) 0.0483(9) Uani 1 1 d . . . . .
C55 C 0.8569(2) 0.82266(15) 0.68277(10) 0.0501(10) Uani 1 1 d . . . . .
C12 C 0.7067(2) 0.46440(15) 0.70695(11) 0.0548(11) Uani 1 1 d . . . . .
C14 C 0.7300(3) 0.41816(19) 0.72496(14) 0.0730(9) Uani 1 1 d . U . . .
C11 C 0.7654(2) 0.49432(15) 0.69292(10) 0.0504(10) Uani 1 1 d . . . . .
H11 H 0.820951 0.484946 0.693928 0.060 Uiso 1 1 calc R U . . .
C10 C 0.7440(2) 0.53755(16) 0.67754(10) 0.0540(10) Uani 1 1 d . . . . .
C52 C 0.8584(3) 0.90449(15) 0.66652(10) 0.0544(10) Uani 1 1 d . . . . .
C44 C 0.6916(2) 0.77069(15) 0.70135(10) 0.0479(9) Uani 1 1 d . . . . .
C57 C 0.8402(2) 0.73361(15) 0.70283(10) 0.0506(10) Uani 1 1 d . . . . .
C46 C 0.6331(2) 0.85229(15) 0.69039(10) 0.0530(10) Uani 1 1 d . . . . .
C56 C 0.8873(2) 0.77581(15) 0.68896(11) 0.0525(10) Uani 1 1 d . . . . .
C6 C 0.5741(2) 0.60780(17) 0.65143(10) 0.0524(10) Uani 1 1 d . . . . .
C60 C 0.7702(2) 0.65571(15) 0.73066(11) 0.0540(10) Uani 1 1 d . . . . .
C4 C 0.4321(2) 0.58211(17) 0.64645(11) 0.0564(11) Uani 1 1 d . . . . .
H4 H 0.389193 0.560500 0.652136 0.068 Uiso 1 1 calc R U . . .
C3 C 0.4175(2) 0.61933(18) 0.62559(11) 0.0599(12) Uani 1 1 d . . . . .
C5 C 0.5089(2) 0.57579(15) 0.65930(10) 0.0485(9) Uani 1 1 d . . . . .
C59 C 0.8530(3) 0.65484(15) 0.72288(11) 0.0562(11) Uani 1 1 d . . . . .
C18 C 0.7864(2) 0.57519(17) 0.66100(11) 0.0577(11) Uani 1 1 d . . . . .
C27 C 0.6098(3) 0.77935(19) 0.62017(11) 0.0628(12) Uani 1 1 d . . . . .
C75 C 0.9699(3) 0.76919(17) 0.68428(11) 0.0591(11) Uani 1 1 d . . . . .
H75 H 0.992443 0.737769 0.688990 0.071 Uiso 1 1 calc R U . . .
C73 C 0.9900(2) 0.85218(17) 0.66688(11) 0.0593(11) Uani 1 1 d . . . . .
H73 H 1.023465 0.878117 0.659396 0.071 Uiso 1 1 calc R U . . .
C1 C 0.5567(2) 0.64968(17) 0.63311(11) 0.0568(11) Uani 1 1 d . . . . .
C23 C 0.8684(2) 0.57975(18) 0.65258(11) 0.0612(12) Uani 1 1 d . . . . .
H23 H 0.907222 0.556015 0.659136 0.073 Uiso 1 1 calc R U . . .
C41 C 0.5561(3) 0.83251(17) 0.69452(11) 0.0624(12) Uani 1 1 d . . . . .
H41 H 0.510557 0.853881 0.692723 0.075 Uiso 1 1 calc R U . . .
C74 C 1.0228(3) 0.80626(17) 0.67293(12) 0.0644(13) Uani 1 1 d . . . . .
C19 C 0.7295(2) 0.61033(19) 0.65142(11) 0.0597(12) Uani 1 1 d . . . . .
C2 C 0.4811(2) 0.65366(18) 0.62044(10) 0.0582(11) Uani 1 1 d . . . . .
H2 H 0.470551 0.681025 0.607435 0.070 Uiso 1 1 calc R U . . .
C43 C 0.6116(2) 0.75424(15) 0.70433(10) 0.0512(10) Uani 1 1 d . . . . .
H43 H 0.603619 0.720273 0.708979 0.061 Uiso 1 1 calc R U . . .
C64 C 0.9003(3) 0.61211(17) 0.72928(12) 0.0618(12) Uani 1 1 d . . . . .
H64 H 0.956517 0.611711 0.724442 0.074 Uiso 1 1 calc R U . . .
C47 C 0.6354(3) 0.90570(18) 0.68211(13) 0.0680(13) Uani 1 1 d . . . . .
C26 C 0.6967(3) 0.77959(19) 0.61839(11) 0.0650(13) Uani 1 1 d . . . . .
C42 C 0.5426(2) 0.78358(16) 0.70106(11) 0.0551(11) Uani 1 1 d . . . . .
C34 C 1.0355(2) 0.61822(19) 0.65225(12) 0.0647(12) Uani 1 1 d . . . . .
H34A H 1.018741 0.641588 0.668128 0.097 Uiso 1 1 calc R U . . .
H34B H 1.092157 0.624629 0.646625 0.097 Uiso 1 1 calc R U . . .
H34C H 1.030456 0.584342 0.659960 0.097 Uiso 1 1 calc R U . . .
C48 C 0.7151(3) 0.92396(16) 0.67396(12) 0.0639(12) Uani 1 1 d . . . . .
C65 C 0.4568(2) 0.76351(17) 0.70551(12) 0.0635(12) Uani 1 1 d . . . . .
C61 C 0.7342(3) 0.61314(16) 0.74511(11) 0.0594(11) Uani 1 1 d . . . . .
H61 H 0.678403 0.613228 0.750528 0.071 Uiso 1 1 calc R U . . .
C24 C 0.6987(2) 0.69547(19) 0.62910(12) 0.0645(13) Uani 1 1 d . . . . .
C25 C 0.6118(2) 0.69457(18) 0.62920(11) 0.0602(12) Uani 1 1 d . . . . .
C21 C 0.8347(2) 0.6551(2) 0.62692(12) 0.0658(13) Uani 1 1 d . . . . .
H21 H 0.852089 0.683237 0.615720 0.079 Uiso 1 1 calc R U . . .
C28 C 0.5679(3) 0.82302(19) 0.61638(11) 0.0674(13) Uani 1 1 d . . . . .
H28 H 0.510234 0.822607 0.616785 0.081 Uiso 1 1 calc R U . . .
C22 C 0.8922(2) 0.6200(2) 0.63427(11) 0.0656(13) Uani 1 1 d . . . . .
C20 C 0.7520(3) 0.6520(2) 0.63486(12) 0.0690(14) Uani 1 1 d . . . . .
C63 C 0.8658(3) 0.57258(18) 0.74206(11) 0.0668(13) Uani 1 1 d . . . . .
H63 H 0.897604 0.543760 0.745384 0.080 Uiso 1 1 calc R U . . .
C51 C 0.8728(3) 0.95118(17) 0.65569(11) 0.0610(11) Uani 1 1 d . . . . .
H51 H 0.926289 0.960627 0.650016 0.073 Uiso 1 1 calc R U . . .
C36 C 0.3346(2) 0.6260(2) 0.60975(13) 0.0721(14) Uani 1 1 d . . . . .
C62 C 0.7817(3) 0.57245(16) 0.75095(12) 0.0633(12) Uani 1 1 d . . . . .
H62 H 0.759086 0.544355 0.760817 0.076 Uiso 1 1 calc R U . . .
C32 C 0.9816(2) 0.6246(2) 0.62432(12) 0.0685(14) Uani 1 1 d . . . . .
C76 C 1.1148(3) 0.79719(19) 0.67024(14) 0.0718(14) Uani 1 1 d . . . . .
C29 C 0.6077(3) 0.86739(19) 0.61200(11) 0.0661(12) Uani 1 1 d . . . . .
H29 H 0.578548 0.897650 0.610982 0.079 Uiso 1 1 calc R U . . .
C49 C 0.7328(3) 0.97135(17) 0.66161(12) 0.0680(13) Uani 1 1 d . . . . .
H49 H 0.689696 0.994421 0.659301 0.082 Uiso 1 1 calc R U . . .
C31 C 0.7372(3) 0.8238(2) 0.61334(11) 0.0671(13) Uani 1 1 d . . . . .
H31 H 0.794886 0.824604 0.612853 0.081 Uiso 1 1 calc R U . . .
C50 C 0.8088(3) 0.98501(18) 0.65296(12) 0.0677(12) Uani 1 1 d . . . . .
C30 C 0.6933(3) 0.86650(19) 0.60907(12) 0.0753(15) Uani 1 1 d . . . . .
H30 H 0.721123 0.896170 0.604009 0.090 Uiso 1 1 calc R U . . .
C38 C 0.2958(3) 0.6740(2) 0.62032(15) 0.0803(16) Uani 1 1 d . . . . .
H38A H 0.245891 0.679959 0.608711 0.120 Uiso 1 1 calc R U . . .
H38B H 0.333703 0.701455 0.616972 0.120 Uiso 1 1 calc R U . . .
H38C H 0.282831 0.671724 0.642095 0.120 Uiso 1 1 calc R U . . .
C37 C 0.2767(2) 0.5840(2) 0.61756(13) 0.0722(14) Uani 1 1 d . . . . .
H37A H 0.273893 0.580092 0.639763 0.108 Uiso 1 1 calc R U . . .
H37B H 0.296284 0.553243 0.608332 0.108 Uiso 1 1 calc R U . . .
H37C H 0.222484 0.591682 0.609619 0.108 Uiso 1 1 calc R U . . .
C35 C 0.9997(3) 0.6738(3) 0.60974(16) 0.098(2) Uani 1 1 d . . . . .
H35A H 0.977787 0.674305 0.588951 0.147 Uiso 1 1 calc R U . . .
H35B H 1.058565 0.678920 0.609037 0.147 Uiso 1 1 calc R U . . .
H35C H 0.974493 0.700279 0.621735 0.147 Uiso 1 1 calc R U . . .
C69 C 0.8233(3) 1.03722(19) 0.63954(14) 0.0778(14) Uani 1 1 d D . . . .
C77 C 1.1398(3) 0.7443(2) 0.67598(17) 0.0934(19) Uani 1 1 d . . . . .
H77A H 1.199181 0.741851 0.675746 0.140 Uiso 1 1 calc R U . . .
H77B H 1.117182 0.722976 0.660002 0.140 Uiso 1 1 calc R U . . .
H77C H 1.119333 0.733587 0.695911 0.140 Uiso 1 1 calc R U . . .
C33 C 0.9977(3) 0.5840(3) 0.60219(13) 0.0900(19) Uani 1 1 d . . . . .
H33A H 0.989890 0.552003 0.612278 0.135 Uiso 1 1 calc R U . . .
H33B H 1.053706 0.586468 0.594787 0.135 Uiso 1 1 calc R U . . .
H33C H 0.960157 0.586794 0.584935 0.135 Uiso 1 1 calc R U . . .
C39 C 0.3485(3) 0.6259(3) 0.57572(14) 0.106(2) Uani 1 1 d . . . . .
H39A H 0.296102 0.626094 0.565145 0.159 Uiso 1 1 calc R U . . .
H39B H 0.378875 0.596110 0.569977 0.159 Uiso 1 1 calc R U . . .
H39C H 0.379635 0.655297 0.569951 0.159 Uiso 1 1 calc R U . . .
C66 C 0.4562(3) 0.7077(2) 0.7097(2) 0.122(3) Uani 1 1 d . . . . .
H66A H 0.478904 0.691823 0.691465 0.184 Uiso 1 1 calc R U . . .
H66B H 0.400234 0.696312 0.712708 0.184 Uiso 1 1 calc R U . . .
H66C H 0.488937 0.698846 0.727520 0.184 Uiso 1 1 calc R U . . .
C67 C 0.4078(3) 0.7760(3) 0.67736(17) 0.103(2) Uani 1 1 d . . . . .
H67A H 0.404737 0.812008 0.675052 0.154 Uiso 1 1 calc R U . . .
H67B H 0.352894 0.762455 0.679427 0.154 Uiso 1 1 calc R U . . .
H67C H 0.434029 0.761640 0.659351 0.154 Uiso 1 1 calc R U . . .
C68 C 0.4183(4) 0.7876(3) 0.7337(2) 0.117(3) Uani 1 1 d . . . . .
H68A H 0.445776 0.775617 0.752091 0.176 Uiso 1 1 calc R U . . .
H68B H 0.360631 0.778863 0.734621 0.176 Uiso 1 1 calc R U . . .
H68C H 0.424002 0.823572 0.732316 0.176 Uiso 1 1 calc R U . . .
C17 C 0.7031(3) 0.42387(19) 0.75795(13) 0.0730(9) Uani 1 1 d . U . . .
H17A H 0.733138 0.451114 0.767448 0.109 Uiso 1 1 calc R U . . .
H17B H 0.714035 0.393139 0.769068 0.109 Uiso 1 1 calc R U . . .
H17C H 0.644824 0.431049 0.758595 0.109 Uiso 1 1 calc R U . . .
C79 C 1.1597(4) 0.8299(3) 0.6925(3) 0.157(4) Uani 1 1 d . . . . .
H79A H 1.149568 0.818363 0.713321 0.235 Uiso 1 1 calc R U . . .
H79B H 1.140568 0.864024 0.690337 0.235 Uiso 1 1 calc R U . . .
H79C H 1.218003 0.828451 0.688164 0.235 Uiso 1 1 calc R U . . .
C15 C 0.6902(4) 0.3723(2) 0.71046(19) 0.102(2) Uani 1 1 d . . . . .
H15A H 0.631058 0.375892 0.711040 0.153 Uiso 1 1 calc R U . . .
H15B H 0.706149 0.342695 0.721873 0.153 Uiso 1 1 calc R U . . .
H15C H 0.708193 0.369181 0.689231 0.153 Uiso 1 1 calc R U . . .
C16 C 0.8220(4) 0.4086(3) 0.7246(2) 0.140(3) Uani 1 1 d . . . . .
H16A H 0.839181 0.400255 0.703798 0.210 Uiso 1 1 calc R U . . .
H16B H 0.834795 0.381012 0.738285 0.210 Uiso 1 1 calc R U . . .
H16C H 0.850691 0.438332 0.731414 0.210 Uiso 1 1 calc R U . . .
C78 C 1.1371(4) 0.8088(3) 0.6355(2) 0.135(3) Uani 1 1 d . . . . .
H78A H 1.194881 0.802255 0.632083 0.203 Uiso 1 1 calc R U . . .
H78B H 1.125381 0.843580 0.631039 0.203 Uiso 1 1 calc R U . . .
H78C H 1.104605 0.787625 0.622052 0.203 Uiso 1 1 calc R U . . .
C72 C 0.7645(11) 1.0488(6) 0.6151(4) 0.209(10) Uani 0.774(11) 1 d D . P A 1
H72A H 0.768074 1.023696 0.599091 0.313 Uiso 0.774(11) 1 calc R U P A 1
H72B H 0.776912 1.081395 0.606525 0.313 Uiso 0.774(11) 1 calc R U P A 1
H72C H 0.709472 1.049072 0.623647 0.313 Uiso 0.774(11) 1 calc R U P A 1
C70 C 0.9143(6) 1.0448(4) 0.6285(3) 0.138(5) Uani 0.774(11) 1 d D . P A 1
H70A H 0.951329 1.038656 0.645589 0.206 Uiso 0.774(11) 1 calc R U P A 1
H70B H 0.921422 1.078719 0.621176 0.206 Uiso 0.774(11) 1 calc R U P A 1
H70C H 0.926246 1.021533 0.611935 0.206 Uiso 0.774(11) 1 calc R U P A 1
C71 C 0.8156(12) 1.0744(3) 0.6673(3) 0.168(7) Uani 0.774(11) 1 d D . P A 1
H71A H 0.769261 1.064874 0.679991 0.252 Uiso 0.774(11) 1 calc R U P A 1
H71B H 0.807300 1.108004 0.659476 0.252 Uiso 0.774(11) 1 calc R U P A 1
H71C H 0.865404 1.073347 0.679456 0.252 Uiso 0.774(11) 1 calc R U P A 1
C71A C 0.8853(18) 1.0688(10) 0.6571(7) 0.085(7) Uani 0.226(11) 1 d D . P A 2
H71D H 0.873034 1.067494 0.678919 0.127 Uiso 0.226(11) 1 calc R U P A 2
H71E H 0.882250 1.103070 0.649946 0.127 Uiso 0.226(11) 1 calc R U P A 2
H71F H 0.940011 1.055822 0.653470 0.127 Uiso 0.226(11) 1 calc R U P A 2
C70A C 0.861(2) 1.0284(12) 0.6060(5) 0.107(4) Uani 0.226(11) 1 d D U P A 2
H70D H 0.914316 1.012471 0.607894 0.161 Uiso 0.226(11) 1 calc R U P A 2
H70E H 0.867205 1.060249 0.595607 0.161 Uiso 0.226(11) 1 calc R U P A 2
H70F H 0.824717 1.007070 0.594177 0.161 Uiso 0.226(11) 1 calc R U P A 2
C72A C 0.7469(14) 1.0629(12) 0.6368(11) 0.102(9) Uani 0.226(11) 1 d D . P A 2
H72D H 0.724305 1.057281 0.616393 0.153 Uiso 0.226(11) 1 calc R U P A 2
H72E H 0.755513 1.098392 0.639896 0.153 Uiso 0.226(11) 1 calc R U P A 2
H72F H 0.708968 1.050417 0.652196 0.153 Uiso 0.226(11) 1 calc R U P A 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 C7 1.222(5) . ?
O2 C47 1.227(5) . ?
N6 C53 1.384(5) . ?
N6 C45 1.426(5) . ?
N6 C55 1.396(5) . ?
N1 C9 1.380(5) . ?
N1 C6 1.391(5) . ?
N1 C19 1.428(5) . ?
N4 C58 1.316(5) . ?
N4 C60 1.337(5) . ?
N5 C57 1.316(5) . ?
N5 C59 1.363(6) . ?
N2 C27 1.363(6) . ?
N2 C25 1.325(6) . ?
N3 C26 1.370(6) . ?
N3 C24 1.317(6) . ?
C8 C9 1.387(6) . ?
C8 C7 1.479(5) . ?
C8 C13 1.382(6) . ?
C53 C52 1.384(6) . ?
C53 C48 1.409(6) . ?
C9 C10 1.399(5) . ?
C7 C5 1.486(6) . ?
C45 C44 1.432(6) . ?
C45 C46 1.409(6) . ?
C13 H13 0.9500 . ?
C13 C12 1.398(5) . ?
C54 C55 1.400(6) . ?
C54 C52 1.464(6) . ?
C54 C73 1.392(6) . ?
C58 C44 1.495(5) . ?
C58 C57 1.435(5) . ?
C55 C56 1.389(6) . ?
C12 C14 1.528(7) . ?
C12 C11 1.403(6) . ?
C14 C17 1.520(8) . ?
C14 C15 1.539(8) . ?
C14 C16 1.537(8) . ?
C11 H11 0.9500 . ?
C11 C10 1.395(6) . ?
C10 C18 1.432(6) . ?
C52 C51 1.370(6) . ?
C44 C43 1.397(5) . ?
C57 C56 1.508(6) . ?
C46 C41 1.388(6) . ?
C46 C47 1.489(6) . ?
C56 C75 1.388(6) . ?
C6 C5 1.423(5) . ?
C6 C1 1.417(6) . ?
C60 C59 1.405(6) . ?
C60 C61 1.441(6) . ?
C4 H4 0.9500 . ?
C4 C3 1.381(6) . ?
C4 C5 1.396(5) . ?
C3 C2 1.417(6) . ?
C3 C36 1.543(5) . ?
C59 C64 1.422(6) . ?
C18 C23 1.406(5) . ?
C18 C19 1.399(6) . ?
C27 C26 1.434(6) . ?
C27 C28 1.378(7) . ?
C75 H75 0.9500 . ?
C75 C74 1.419(6) . ?
C73 H73 0.9500 . ?
C73 C74 1.380(7) . ?
C1 C2 1.369(6) . ?
C1 C25 1.525(6) . ?
C23 H23 0.9500 . ?
C23 C22 1.408(7) . ?
C41 H41 0.9500 . ?
C41 C42 1.372(6) . ?
C74 C76 1.539(6) . ?
C19 C20 1.391(6) . ?
C2 H2 0.9500 . ?
C43 H43 0.9500 . ?
C43 C42 1.393(6) . ?
C64 H64 0.9500 . ?
C64 C63 1.334(7) . ?
C47 C48 1.447(6) . ?
C26 C31 1.388(7) . ?
C42 C65 1.527(5) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C34 C32 1.522(7) . ?
C48 C49 1.421(6) . ?
C65 C66 1.521(8) . ?
C65 C67 1.512(8) . ?
C65 C68 1.532(9) . ?
C61 H61 0.9500 . ?
C61 C62 1.374(6) . ?
C24 C25 1.431(5) . ?
C24 C20 1.488(7) . ?
C21 H21 0.9500 . ?
C21 C22 1.378(7) . ?
C21 C20 1.408(6) . ?
C28 H28 0.9500 . ?
C28 C29 1.381(7) . ?
C22 C32 1.541(5) . ?
C63 H63 0.9500 . ?
C63 C62 1.440(7) . ?
C51 H51 0.9500 . ?
C51 C50 1.401(7) . ?
C36 C38 1.521(7) . ?
C36 C37 1.521(7) . ?
C36 C39 1.509(8) . ?
C62 H62 0.9500 . ?
C32 C35 1.506(7) . ?
C32 C33 1.489(8) . ?
C76 C77 1.510(8) . ?
C76 C79 1.509(9) . ?
C76 C78 1.597(11) . ?
C29 H29 0.9500 . ?
C29 C30 1.416(7) . ?
C49 H49 0.9500 . ?
C49 C50 1.360(7) . ?
C31 H31 0.9500 . ?
C31 C30 1.375(7) . ?
C50 C69 1.548(7) . ?
C30 H30 0.9500 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C69 C72 1.476(10) . ?
C69 C70 1.588(12) . ?
C69 C71 1.582(13) . ?
C69 C71A 1.535(19) . ?
C69 C70A 1.613(19) . ?
C69 C72A 1.442(18) . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C71A H71D 0.9800 . ?
C71A H71E 0.9800 . ?
C71A H71F 0.9800 . ?
C70A H70D 0.9800 . ?
C70A H70E 0.9800 . ?
C70A H70F 0.9800 . ?
C72A H72D 0.9800 . ?
C72A H72E 0.9800 . ?
C72A H72F 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
C53 N6 C45 118.0(3) . . ?
C53 N6 C55 108.1(3) . . ?
C55 N6 C45 133.5(3) . . ?
C9 N1 C6 119.5(3) . . ?
C9 N1 C19 106.9(3) . . ?
C6 N1 C19 130.5(4) . . ?
C58 N4 C60 120.7(4) . . ?
C57 N5 C59 119.4(4) . . ?
C25 N2 C27 119.9(4) . . ?
C24 N3 C26 119.7(4) . . ?
C9 C8 C7 116.6(4) . . ?
C13 C8 C9 117.7(3) . . ?
C13 C8 C7 125.3(4) . . ?
N6 C53 C52 111.5(3) . . ?
N6 C53 C48 126.7(4) . . ?
C52 C53 C48 121.8(4) . . ?
N1 C9 C8 126.8(3) . . ?
N1 C9 C10 110.6(3) . . ?
C8 C9 C10 122.4(4) . . ?
O1 C7 C8 121.7(4) . . ?
O1 C7 C5 123.5(3) . . ?
C8 C7 C5 114.6(3) . . ?
N6 C45 C44 122.8(4) . . ?
C46 C45 N6 117.6(4) . . ?
C46 C45 C44 119.5(3) . . ?
C8 C13 H13 118.8 . . ?
C8 C13 C12 122.5(4) . . ?
C12 C13 H13 118.8 . . ?
C55 C54 C52 108.5(4) . . ?
C73 C54 C55 121.5(4) . . ?
C73 C54 C52 130.0(4) . . ?
N4 C58 C44 112.3(3) . . ?
N4 C58 C57 118.7(4) . . ?
C57 C58 C44 129.0(4) . . ?
N6 C55 C54 107.6(4) . . ?
C56 C55 N6 131.5(4) . . ?
C56 C55 C54 120.9(4) . . ?
C13 C12 C14 120.5(4) . . ?
C13 C12 C11 117.8(4) . . ?
C11 C12 C14 121.6(4) . . ?
C12 C14 C15 109.8(4) . . ?
C12 C14 C16 112.4(5) . . ?
C17 C14 C12 109.6(4) . . ?
C17 C14 C15 110.5(5) . . ?
C17 C14 C16 108.4(5) . . ?
C15 C14 C16 106.2(5) . . ?
C12 C11 H11 119.3 . . ?
C10 C11 C12 121.3(3) . . ?
C10 C11 H11 119.3 . . ?
C9 C10 C18 106.4(4) . . ?
C11 C10 C9 117.8(4) . . ?
C11 C10 C18 135.7(4) . . ?
C53 C52 C54 104.3(4) . . ?
C51 C52 C53 120.3(4) . . ?
C51 C52 C54 135.4(4) . . ?
C45 C44 C58 129.1(3) . . ?
C43 C44 C45 116.1(3) . . ?
C43 C44 C58 114.7(3) . . ?
N5 C57 C58 121.2(4) . . ?
N5 C57 C56 112.5(3) . . ?
C58 C57 C56 126.3(4) . . ?
C45 C46 C47 124.9(4) . . ?
C41 C46 C45 119.7(4) . . ?
C41 C46 C47 115.4(4) . . ?
C55 C56 C57 125.7(4) . . ?
C75 C56 C55 116.2(4) . . ?
C75 C56 C57 117.8(4) . . ?
N1 C6 C5 117.3(4) . . ?
N1 C6 C1 124.6(4) . . ?
C1 C6 C5 118.1(3) . . ?
N4 C60 C59 120.7(4) . . ?
N4 C60 C61 119.7(4) . . ?
C59 C60 C61 119.5(4) . . ?
C3 C4 H4 119.5 . . ?
C3 C4 C5 120.9(4) . . ?
C5 C4 H4 119.5 . . ?
C4 C3 C2 117.0(4) . . ?
C4 C3 C36 122.4(4) . . ?
C2 C3 C36 120.4(4) . . ?
C6 C5 C7 123.5(3) . . ?
C4 C5 C7 115.6(3) . . ?
C4 C5 C6 120.8(4) . . ?
N5 C59 C60 119.0(4) . . ?
N5 C59 C64 121.2(4) . . ?
C60 C59 C64 119.8(4) . . ?
C23 C18 C10 131.7(4) . . ?
C19 C18 C10 107.9(3) . . ?
C19 C18 C23 120.4(4) . . ?
N2 C27 C26 119.6(4) . . ?
N2 C27 C28 121.2(4) . . ?
C28 C27 C26 119.3(4) . . ?
C56 C75 H75 117.9 . . ?
C56 C75 C74 124.3(4) . . ?
C74 C75 H75 117.9 . . ?
C54 C73 H73 120.3 . . ?
C74 C73 C54 119.5(4) . . ?
C74 C73 H73 120.3 . . ?
C6 C1 C25 125.4(4) . . ?
C2 C1 C6 118.5(4) . . ?
C2 C1 C25 115.7(4) . . ?
C18 C23 H23 120.5 . . ?
C22 C23 C18 119.0(4) . . ?
C22 C23 H23 120.5 . . ?
C46 C41 H41 118.4 . . ?
C42 C41 C46 123.1(4) . . ?
C42 C41 H41 118.4 . . ?
C75 C74 C76 121.3(4) . . ?
C73 C74 C75 117.6(4) . . ?
C73 C74 C76 120.9(4) . . ?
C18 C19 N1 108.2(4) . . ?
C20 C19 N1 129.9(4) . . ?
C20 C19 C18 121.9(4) . . ?
C3 C2 H2 118.1 . . ?
C1 C2 C3 123.8(4) . . ?
C1 C2 H2 118.1 . . ?
C44 C43 H43 117.3 . . ?
C44 C43 C42 125.3(4) . . ?
C42 C43 H43 117.3 . . ?
C59 C64 H64 120.0 . . ?
C63 C64 C59 120.0(4) . . ?
C63 C64 H64 120.0 . . ?
O2 C47 C46 122.1(4) . . ?
O2 C47 C48 123.4(4) . . ?
C48 C47 C46 114.5(4) . . ?
N3 C26 C27 119.4(4) . . ?
N3 C26 C31 120.9(4) . . ?
C31 C26 C27 119.6(4) . . ?
C41 C42 C43 116.0(4) . . ?
C41 C42 C65 121.3(4) . . ?
C43 C42 C65 122.7(4) . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
C53 C48 C47 118.1(4) . . ?
C53 C48 C49 115.7(4) . . ?
C49 C48 C47 126.0(4) . . ?
C42 C65 C68 109.6(4) . . ?
C66 C65 C42 112.0(4) . . ?
C66 C65 C68 108.8(6) . . ?
C67 C65 C42 108.1(4) . . ?
C67 C65 C66 108.4(5) . . ?
C67 C65 C68 110.0(5) . . ?
C60 C61 H61 120.4 . . ?
C62 C61 C60 119.2(4) . . ?
C62 C61 H61 120.4 . . ?
N3 C24 C25 121.0(4) . . ?
N3 C24 C20 113.8(4) . . ?
C25 C24 C20 125.2(4) . . ?
N2 C25 C1 112.2(3) . . ?
N2 C25 C24 120.3(4) . . ?
C24 C25 C1 127.5(4) . . ?
C22 C21 H21 117.7 . . ?
C22 C21 C20 124.5(4) . . ?
C20 C21 H21 117.7 . . ?
C27 C28 H28 119.2 . . ?
C29 C28 C27 121.6(4) . . ?
C29 C28 H28 119.2 . . ?
C23 C22 C32 119.3(4) . . ?
C21 C22 C23 118.3(4) . . ?
C21 C22 C32 122.4(4) . . ?
C19 C20 C24 124.8(4) . . ?
C19 C20 C21 115.7(4) . . ?
C21 C20 C24 118.9(4) . . ?
C64 C63 H63 119.1 . . ?
C64 C63 C62 121.7(4) . . ?
C62 C63 H63 119.1 . . ?
C52 C51 H51 120.0 . . ?
C52 C51 C50 120.0(4) . . ?
C50 C51 H51 120.0 . . ?
C38 C36 C3 109.5(4) . . ?
C37 C36 C3 111.6(4) . . ?
C37 C36 C38 107.8(4) . . ?
C39 C36 C3 108.0(4) . . ?
C39 C36 C38 111.5(5) . . ?
C39 C36 C37 108.5(5) . . ?
C61 C62 C63 119.7(4) . . ?
C61 C62 H62 120.2 . . ?
C63 C62 H62 120.2 . . ?
C34 C32 C22 108.7(4) . . ?
C35 C32 C34 109.0(4) . . ?
C35 C32 C22 112.3(4) . . ?
C33 C32 C34 109.7(4) . . ?
C33 C32 C22 107.2(4) . . ?
C33 C32 C35 109.9(5) . . ?
C74 C76 C78 105.5(5) . . ?
C77 C76 C74 114.0(4) . . ?
C77 C76 C78 106.4(5) . . ?
C79 C76 C74 109.8(4) . . ?
C79 C76 C77 108.3(6) . . ?
C79 C76 C78 112.8(6) . . ?
C28 C29 H29 121.0 . . ?
C28 C29 C30 118.1(5) . . ?
C30 C29 H29 120.9 . . ?
C48 C49 H49 118.7 . . ?
C50 C49 C48 122.7(4) . . ?
C50 C49 H49 118.7 . . ?
C26 C31 H31 120.3 . . ?
C30 C31 C26 119.4(4) . . ?
C30 C31 H31 120.3 . . ?
C51 C50 C69 120.8(4) . . ?
C49 C50 C51 119.5(4) . . ?
C49 C50 C69 119.7(4) . . ?
C29 C30 H30 119.1 . . ?
C31 C30 C29 121.7(4) . . ?
C31 C30 H30 119.1 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C50 C69 C70 112.2(5) . . ?
C50 C69 C71 106.0(5) . . ?
C50 C69 C70A 105.7(13) . . ?
C72 C69 C50 111.6(6) . . ?
C72 C69 C70 111.8(10) . . ?
C72 C69 C71 111.6(11) . . ?
C71 C69 C70 103.2(8) . . ?
C71A C69 C50 114.8(11) . . ?
C71A C69 C70A 106.3(19) . . ?
C72A C69 C50 109.6(15) . . ?
C72A C69 C71A 111(2) . . ?
C72A C69 C70A 109(2) . . ?
C76 C77 H77A 109.5 . . ?
C76 C77 H77B 109.5 . . ?
C76 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C65 C68 H68A 109.5 . . ?
C65 C68 H68B 109.5 . . ?
C65 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C76 C79 H79A 109.5 . . ?
C76 C79 H79B 109.5 . . ?
C76 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C76 C78 H78A 109.5 . . ?
C76 C78 H78B 109.5 . . ?
C76 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C69 C72 H72A 109.6 . . ?
C69 C72 H72B 109.5 . . ?
C69 C72 H72C 109.3 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C69 C71 H71A 109.5 . . ?
C69 C71 H71B 109.5 . . ?
C69 C71 H71C 109.4 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C69 C71A H71D 109.5 . . ?
C69 C71A H71E 109.5 . . ?
C69 C71A H71F 109.5 . . ?
H71D C71A H71E 109.5 . . ?
H71D C71A H71F 109.5 . . ?
H71E C71A H71F 109.5 . . ?
C69 C70A H70D 109.6 . . ?
C69 C70A H70E 109.4 . . ?
C69 C70A H70F 109.4 . . ?
H70D C70A H70E 109.5 . . ?
H70D C70A H70F 109.5 . . ?
H70E C70A H70F 109.5 . . ?
C69 C72A H72D 109.9 . . ?
C69 C72A H72E 109.4 . . ?
C69 C72A H72F 109.1 . . ?
H72D C72A H72E 109.5 . . ?
H72D C72A H72F 109.5 . . ?
H72E C72A H72F 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 C7 C5 C6 171.9(4) . . . . ?
O1 C7 C5 C4 -8.8(7) . . . . ?
O2 C47 C48 C53 178.3(5) . . . . ?
O2 C47 C48 C49 -7.7(9) . . . . ?
N6 C53 C52 C54 -1.1(5) . . . . ?
N6 C53 C52 C51 179.3(4) . . . . ?
N6 C53 C48 C47 -2.4(8) . . . . ?
N6 C53 C48 C49 -177.0(5) . . . . ?
N6 C45 C44 C58 11.4(7) . . . . ?
N6 C45 C44 C43 -172.6(4) . . . . ?
N6 C45 C46 C41 174.0(4) . . . . ?
N6 C45 C46 C47 -3.2(7) . . . . ?
N6 C55 C56 C57 -4.1(8) . . . . ?
N6 C55 C56 C75 -178.3(4) . . . . ?
N1 C9 C10 C11 178.7(4) . . . . ?
N1 C9 C10 C18 -0.8(5) . . . . ?
N1 C6 C5 C7 8.4(7) . . . . ?
N1 C6 C5 C4 -170.9(4) . . . . ?
N1 C6 C1 C2 169.3(4) . . . . ?
N1 C6 C1 C25 -18.7(7) . . . . ?
N1 C19 C20 C24 12.3(9) . . . . ?
N1 C19 C20 C21 -176.7(5) . . . . ?
N4 C58 C44 C45 162.5(4) . . . . ?
N4 C58 C44 C43 -13.6(5) . . . . ?
N4 C58 C57 N5 4.8(6) . . . . ?
N4 C58 C57 C56 -174.4(4) . . . . ?
N4 C60 C59 N5 2.5(7) . . . . ?
N4 C60 C59 C64 -177.4(4) . . . . ?
N4 C60 C61 C62 177.4(4) . . . . ?
N5 C57 C56 C55 -172.9(4) . . . . ?
N5 C57 C56 C75 1.1(6) . . . . ?
N5 C59 C64 C63 -178.6(5) . . . . ?
N2 C27 C26 N3 -1.7(7) . . . . ?
N2 C27 C26 C31 -178.9(5) . . . . ?
N2 C27 C28 C29 177.5(5) . . . . ?
N3 C26 C31 C30 -179.4(5) . . . . ?
N3 C24 C25 N2 -5.6(8) . . . . ?
N3 C24 C25 C1 174.5(5) . . . . ?
N3 C24 C20 C19 156.8(5) . . . . ?
N3 C24 C20 C21 -13.9(7) . . . . ?
C8 C9 C10 C11 -6.5(7) . . . . ?
C8 C9 C10 C18 174.1(4) . . . . ?
C8 C7 C5 C6 -12.9(6) . . . . ?
C8 C7 C5 C4 166.5(4) . . . . ?
C8 C13 C12 C14 177.0(4) . . . . ?
C8 C13 C12 C11 -3.8(7) . . . . ?
C53 N6 C45 C44 175.7(4) . . . . ?
C53 N6 C45 C46 -1.6(6) . . . . ?
C53 N6 C55 C54 1.5(5) . . . . ?
C53 N6 C55 C56 -178.9(5) . . . . ?
C53 C52 C51 C50 -2.0(7) . . . . ?
C53 C48 C49 C50 -2.2(8) . . . . ?
C9 N1 C6 C5 3.8(6) . . . . ?
C9 N1 C6 C1 -174.3(4) . . . . ?
C9 N1 C19 C18 -0.1(5) . . . . ?
C9 N1 C19 C20 -180.0(5) . . . . ?
C9 C8 C7 O1 -179.4(4) . . . . ?
C9 C8 C7 C5 5.2(6) . . . . ?
C9 C8 C13 C12 -0.8(7) . . . . ?
C9 C10 C18 C23 -175.7(5) . . . . ?
C9 C10 C18 C19 0.7(5) . . . . ?
C7 C8 C9 N1 6.9(7) . . . . ?
C7 C8 C9 C10 -167.1(4) . . . . ?
C7 C8 C13 C12 171.8(4) . . . . ?
C45 N6 C53 C52 -173.9(4) . . . . ?
C45 N6 C53 C48 4.5(7) . . . . ?
C45 N6 C55 C54 173.8(4) . . . . ?
C45 N6 C55 C56 -6.6(8) . . . . ?
C45 C44 C43 C42 -2.9(7) . . . . ?
C45 C46 C41 C42 0.0(7) . . . . ?
C45 C46 C47 O2 -175.4(5) . . . . ?
C45 C46 C47 C48 5.1(7) . . . . ?
C13 C8 C9 N1 -179.9(4) . . . . ?
C13 C8 C9 C10 6.1(7) . . . . ?
C13 C8 C7 O1 7.9(7) . . . . ?
C13 C8 C7 C5 -167.4(4) . . . . ?
C13 C12 C14 C17 -62.3(6) . . . . ?
C13 C12 C14 C15 59.3(6) . . . . ?
C13 C12 C14 C16 177.2(6) . . . . ?
C13 C12 C11 C10 3.4(7) . . . . ?
C54 C55 C56 C57 175.5(4) . . . . ?
C54 C55 C56 C75 1.3(6) . . . . ?
C54 C52 C51 C50 178.5(5) . . . . ?
C54 C73 C74 C75 -0.5(7) . . . . ?
C54 C73 C74 C76 -175.0(5) . . . . ?
C58 N4 C60 C59 0.8(7) . . . . ?
C58 N4 C60 C61 -176.7(4) . . . . ?
C58 C44 C43 C42 173.7(4) . . . . ?
C58 C57 C56 C55 6.3(7) . . . . ?
C58 C57 C56 C75 -179.6(4) . . . . ?
C55 N6 C53 C52 -0.2(5) . . . . ?
C55 N6 C53 C48 178.2(5) . . . . ?
C55 N6 C45 C44 4.1(7) . . . . ?
C55 N6 C45 C46 -173.3(4) . . . . ?
C55 C54 C52 C53 2.0(5) . . . . ?
C55 C54 C52 C51 -178.5(5) . . . . ?
C55 C54 C73 C74 -0.1(7) . . . . ?
C55 C56 C75 C74 -2.0(7) . . . . ?
C12 C11 C10 C9 1.5(7) . . . . ?
C12 C11 C10 C18 -179.3(5) . . . . ?
C14 C12 C11 C10 -177.4(4) . . . . ?
C11 C12 C14 C17 118.6(5) . . . . ?
C11 C12 C14 C15 -119.9(5) . . . . ?
C11 C12 C14 C16 -2.0(8) . . . . ?
C11 C10 C18 C23 5.0(10) . . . . ?
C11 C10 C18 C19 -178.6(5) . . . . ?
C10 C18 C23 C22 175.8(5) . . . . ?
C10 C18 C19 N1 -0.4(6) . . . . ?
C10 C18 C19 C20 179.5(5) . . . . ?
C52 C53 C48 C47 175.9(5) . . . . ?
C52 C53 C48 C49 1.3(7) . . . . ?
C52 C54 C55 N6 -2.2(5) . . . . ?
C52 C54 C55 C56 178.2(4) . . . . ?
C52 C54 C73 C74 -178.2(5) . . . . ?
C52 C51 C50 C49 1.1(7) . . . . ?
C52 C51 C50 C69 -177.5(5) . . . . ?
C44 C45 C46 C41 -3.4(6) . . . . ?
C44 C45 C46 C47 179.4(4) . . . . ?
C44 C58 C57 N5 -174.2(4) . . . . ?
C44 C58 C57 C56 6.6(7) . . . . ?
C44 C43 C42 C41 -0.3(7) . . . . ?
C44 C43 C42 C65 -178.2(4) . . . . ?
C57 N5 C59 C60 -2.1(7) . . . . ?
C57 N5 C59 C64 177.9(4) . . . . ?
C57 C58 C44 C45 -18.5(7) . . . . ?
C57 C58 C44 C43 165.5(4) . . . . ?
C57 C56 C75 C74 -176.6(4) . . . . ?
C46 C45 C44 C58 -171.3(4) . . . . ?
C46 C45 C44 C43 4.7(6) . . . . ?
C46 C41 C42 C43 1.9(7) . . . . ?
C46 C41 C42 C65 179.8(4) . . . . ?
C46 C47 C48 C53 -2.3(7) . . . . ?
C46 C47 C48 C49 171.7(5) . . . . ?
C56 C75 C74 C73 1.6(8) . . . . ?
C56 C75 C74 C76 176.1(5) . . . . ?
C6 N1 C9 C8 -12.1(7) . . . . ?
C6 N1 C9 C10 162.5(4) . . . . ?
C6 N1 C19 C18 -159.4(5) . . . . ?
C6 N1 C19 C20 20.7(9) . . . . ?
C6 C1 C2 C3 2.8(7) . . . . ?
C6 C1 C25 N2 -146.4(4) . . . . ?
C6 C1 C25 C24 33.5(8) . . . . ?
C60 N4 C58 C44 174.9(4) . . . . ?
C60 N4 C58 C57 -4.3(6) . . . . ?
C60 C59 C64 C63 1.4(7) . . . . ?
C60 C61 C62 C63 -1.2(7) . . . . ?
C4 C3 C2 C1 5.1(7) . . . . ?
C4 C3 C36 C38 113.3(5) . . . . ?
C4 C3 C36 C37 -5.9(7) . . . . ?
C4 C3 C36 C39 -125.0(6) . . . . ?
C3 C4 C5 C7 -178.9(4) . . . . ?
C3 C4 C5 C6 0.5(7) . . . . ?
C5 C6 C1 C2 -8.9(7) . . . . ?
C5 C6 C1 C25 163.2(4) . . . . ?
C5 C4 C3 C2 -6.6(7) . . . . ?
C5 C4 C3 C36 177.0(4) . . . . ?
C59 N5 C57 C58 -1.5(7) . . . . ?
C59 N5 C57 C56 177.8(4) . . . . ?
C59 C60 C61 C62 -0.1(7) . . . . ?
C59 C64 C63 C62 -2.8(7) . . . . ?
C18 C23 C22 C21 4.0(7) . . . . ?
C18 C23 C22 C32 -178.6(5) . . . . ?
C18 C19 C20 C24 -167.5(5) . . . . ?
C18 C19 C20 C21 3.5(8) . . . . ?
C27 N2 C25 C1 -176.4(4) . . . . ?
C27 N2 C25 C24 3.7(7) . . . . ?
C27 C26 C31 C30 -2.3(8) . . . . ?
C27 C28 C29 C30 4.9(7) . . . . ?
C75 C74 C76 C77 8.9(8) . . . . ?
C75 C74 C76 C79 -112.9(7) . . . . ?
C75 C74 C76 C78 125.2(6) . . . . ?
C73 C54 C55 N6 179.4(4) . . . . ?
C73 C54 C55 C56 -0.3(7) . . . . ?
C73 C54 C52 C53 -179.7(5) . . . . ?
C73 C54 C52 C51 -0.2(9) . . . . ?
C73 C74 C76 C77 -176.8(5) . . . . ?
C73 C74 C76 C79 61.5(8) . . . . ?
C73 C74 C76 C78 -60.4(6) . . . . ?
C1 C6 C5 C7 -173.3(4) . . . . ?
C1 C6 C5 C4 7.4(7) . . . . ?
C23 C18 C19 N1 176.5(4) . . . . ?
C23 C18 C19 C20 -3.6(8) . . . . ?
C23 C22 C32 C34 -49.1(6) . . . . ?
C23 C22 C32 C35 -169.9(5) . . . . ?
C23 C22 C32 C33 69.3(6) . . . . ?
C41 C46 C47 O2 7.3(7) . . . . ?
C41 C46 C47 C48 -172.1(4) . . . . ?
C41 C42 C65 C66 174.8(6) . . . . ?
C41 C42 C65 C67 55.5(7) . . . . ?
C41 C42 C65 C68 -64.4(7) . . . . ?
C19 N1 C9 C8 -174.1(5) . . . . ?
C19 N1 C9 C10 0.5(5) . . . . ?
C19 N1 C6 C5 161.0(4) . . . . ?
C19 N1 C6 C1 -17.2(8) . . . . ?
C19 C18 C23 C22 -0.3(7) . . . . ?
C2 C3 C36 C38 -62.9(6) . . . . ?
C2 C3 C36 C37 177.9(4) . . . . ?
C2 C3 C36 C39 58.7(7) . . . . ?
C2 C1 C25 N2 25.8(6) . . . . ?
C2 C1 C25 C24 -154.3(5) . . . . ?
C43 C42 C65 C66 -7.4(7) . . . . ?
C43 C42 C65 C67 -126.7(5) . . . . ?
C43 C42 C65 C68 113.4(6) . . . . ?
C64 C63 C62 C61 2.7(7) . . . . ?
C47 C46 C41 C42 177.4(5) . . . . ?
C47 C48 C49 C50 -176.4(5) . . . . ?
C26 N3 C24 C25 3.6(8) . . . . ?
C26 N3 C24 C20 -177.6(5) . . . . ?
C26 C27 C28 C29 -2.4(7) . . . . ?
C26 C31 C30 C29 5.0(8) . . . . ?
C48 C53 C52 C54 -179.6(4) . . . . ?
C48 C53 C52 C51 0.8(7) . . . . ?
C48 C49 C50 C51 1.1(8) . . . . ?
C48 C49 C50 C69 179.7(5) . . . . ?
C61 C60 C59 N5 -179.9(4) . . . . ?
C61 C60 C59 C64 0.1(7) . . . . ?
C24 N3 C26 C27 -0.1(7) . . . . ?
C24 N3 C26 C31 177.0(5) . . . . ?
C25 N2 C27 C26 -0.2(7) . . . . ?
C25 N2 C27 C28 180.0(5) . . . . ?
C25 C1 C2 C3 -170.0(4) . . . . ?
C25 C24 C20 C19 -24.5(9) . . . . ?
C25 C24 C20 C21 164.8(5) . . . . ?
C21 C22 C32 C34 128.2(5) . . . . ?
C21 C22 C32 C35 7.5(8) . . . . ?
C21 C22 C32 C33 -113.3(6) . . . . ?
C28 C27 C26 N3 178.1(5) . . . . ?
C28 C27 C26 C31 1.0(7) . . . . ?
C28 C29 C30 C31 -6.3(8) . . . . ?
C22 C21 C20 C19 0.4(8) . . . . ?
C22 C21 C20 C24 172.0(5) . . . . ?
C20 C24 C25 N2 175.8(5) . . . . ?
C20 C24 C25 C1 -4.1(9) . . . . ?
C20 C21 C22 C23 -4.1(8) . . . . ?
C20 C21 C22 C32 178.5(5) . . . . ?
C51 C50 C69 C72 129.3(12) . . . . ?
C51 C50 C69 C70 2.9(9) . . . . ?
C51 C50 C69 C71 -109.0(9) . . . . ?
C51 C50 C69 C71A -59.6(18) . . . . ?
C51 C50 C69 C70A 57.2(15) . . . . ?
C51 C50 C69 C72A 175(2) . . . . ?
C36 C3 C2 C1 -178.5(5) . . . . ?
C49 C50 C69 C72 -49.2(13) . . . . ?
C49 C50 C69 C70 -175.6(7) . . . . ?
C49 C50 C69 C71 72.4(9) . . . . ?
C49 C50 C69 C71A 121.8(17) . . . . ?
C49 C50 C69 C70A -121.3(15) . . . . ?
C49 C50 C69 C72A -4(2) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.844 -0.220 0.000 4398.2 1004.1 ?
2 -0.362 -0.660 0.500 4398.2 1004.1 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 1.516
_oxdiff_exptl_absorpt_empirical_full_min 0.686
