# 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_weiwanxu_1013-1_auto
_database_code_depnum_ccdc_archive 'CCDC 2124283'
loop_
_audit_author_name
_audit_author_address
'Wan-Xu Wei'
;lanzhou university
China
;
_audit_update_record             
;
2021-11-25 deposited with the CCDC.	2022-05-05 downloaded from the CCDC.
;
_audit_creation_date             2021-10-13
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C27 H27 N O2)'
_chemical_formula_sum            'C54 H54 N2 O4'
_chemical_formula_weight         794.99
_chemical_absolute_configuration unk
_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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   9.6464(2)
_cell_length_b                   23.7748(6)
_cell_length_c                   10.1622(3)
_cell_angle_alpha                90
_cell_angle_beta                 112.225(3)
_cell_angle_gamma                90
_cell_volume                     2157.46(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8143
_cell_measurement_temperature    296(9)
_cell_measurement_theta_max      76.3030
_cell_measurement_theta_min      3.7270
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.598
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58231
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.113a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0868
_diffrn_reflns_av_unetI/netI     0.0894
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.945
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            16761
_diffrn_reflns_point_group_measured_fraction_full 0.871
_diffrn_reflns_point_group_measured_fraction_max 0.807
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.573
_diffrn_reflns_theta_min         3.718
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      296(9)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    112.00 175.00   0.50    0.18    --  107.75  57.00-180.00  126
  2  ω    103.00 128.00   0.50    0.18    --  107.75 119.00-153.00   50
  3  ω     60.00  89.00   0.50    0.05    --   47.57 155.00   3.00   58
  4  ω     94.00 166.00   0.50    0.18    --  107.75  57.00 120.00  144
  5  ω     36.00 106.00   0.50    0.18    --  107.75 -99.00 120.00  140
  6  ω     73.00 102.00   0.50    0.18    --  107.75-119.00 121.00   58
  7  ω     68.00 113.00   0.50    0.05    --   47.57-155.00 -34.00   90
  8  ω     82.00 131.00   0.50    0.18    --  107.75-155.00 -34.00   98
  9  ω     35.00  77.00   0.50    0.18    --  107.75-155.00 -34.00   84
 10  ω     35.00  60.00   0.50    0.05    --   47.57-119.00 121.00   50
 11  ω     37.00  63.00   0.50    0.18    --  107.75 -57.00   0.00   52
 12  ω    -11.00  21.00   0.50    0.05    --   47.57 -19.00 -60.00   64
 13  ω    -26.00  23.00   0.50    0.05    --   47.57 -19.00 -90.00   98
 14  ω    -24.00   6.00   0.50    0.05    --   47.57 -19.00-120.00   60
 15  ω    -26.00  23.00   0.50    0.05    --   47.57 -19.00-180.00   98
 16  ω    -92.00 -67.00   0.50    0.18    -- -100.00 119.00-153.00   50
 17  ω    -91.00 -28.00   0.50    0.18    -- -100.00 125.00-120.00  126
 18  ω   -109.00 -84.00   0.50    0.18    -- -100.00 155.00   3.00   50
 19  ω   -111.00 -63.00   0.50    0.18    -- -100.00 125.00 150.00   96
 20  ω    -52.00 -27.00   0.50    0.18    -- -100.00 125.00 150.00   50
 21  ω    -29.00  20.00   0.50    0.05    --  -47.57  19.00 120.00   98
 22  ω    -67.00 -39.00   0.50    0.18    -- -100.00  57.00  30.00   56
 23  ω    -69.00 -38.00   0.50    0.18    -- -100.00  57.00-120.00   62
 24  ω    -68.00 -30.00   0.50    0.18    -- -100.00  57.00-150.00   76
 25  ω   -153.00 -84.00   0.50    0.18    -- -100.00-125.00  30.00  138
 26  ω   -162.00 -62.00   0.50    0.18    -- -100.00-155.00 -34.00  200
 27  ω   -115.00 -90.00   0.50    0.05    --  -47.57-155.00 -34.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0315879000
_diffrn_orient_matrix_UB_12      0.0619440000
_diffrn_orient_matrix_UB_13      0.0234901000
_diffrn_orient_matrix_UB_21      -0.0440245000
_diffrn_orient_matrix_UB_22      -0.0176393000
_diffrn_orient_matrix_UB_23      0.1247979000
_diffrn_orient_matrix_UB_31      0.1638103000
_diffrn_orient_matrix_UB_32      0.0071795000
_diffrn_orient_matrix_UB_33      0.1034166000
_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         0.667
_reflns_Friedel_fraction_full    0.739
_reflns_Friedel_fraction_max     0.662
_reflns_number_gt                5823
_reflns_number_total             7398
_reflns_odcompleteness_completeness 99.80
_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 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.687
_refine_diff_density_min         -0.452
_refine_diff_density_rms         0.106
_refine_ls_abs_structure_details 
;
 Flack x determined using 1985 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.4(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     549
_refine_ls_number_reflns         7398
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1021
_refine_ls_R_factor_gt           0.0888
_refine_ls_restrained_S_all      1.007
_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)+(0.1905P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2268
_refine_ls_wR_factor_ref         0.2496
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C25(H25A,H25B), C49(H49A,H49B), C38(H38A,H38B), C46(H46A,H46B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C11(H11), C19(H19), C21(H21), C23(H23), C27(H27), C39(H39),
 C41(H41), C43(H43), C47(H47), C6(H6), C8(H8), C20(H20), C24(H24), C30(H30),
 C34(H34), C36(H36), C40(H40), C44(H44), C48(H48), C50(H50)
2.c Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C45(H45A,H45B,H45C), C51(H51A,H51B,H51C), C53(H53A,H53B,
 H53C), C26(H26A,H26B,H26C), C32(H32A,H32B,H32C), C52(H52A,H52B,H52C), C54(H54A,
 H54B,H54C)
;
_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 0.1852(5) -0.6693(2) -0.1441(4) 0.0738(12) Uani 1 1 d . . . . .
O2 O 0.0734(4) -0.6929(3) 0.0437(5) 0.0786(14) Uani 1 1 d . . . . .
N1 N 0.9031(4) -0.5947(2) 0.4081(6) 0.0568(11) Uani 1 1 d . . . . .
C2 C 0.2244(6) -0.6807(3) 0.0961(6) 0.0571(13) Uani 1 1 d . . . . .
C3 C 0.6322(7) -0.6961(3) 0.6791(7) 0.0689(15) Uani 1 1 d . . . . .
H3 H 0.605730 -0.714594 0.746747 0.083 Uiso 1 1 calc R U . . .
C5 C 1.2774(6) -0.4500(3) 0.5161(8) 0.0698(16) Uani 1 1 d . . . . .
H5 H 1.304191 -0.412330 0.532151 0.084 Uiso 1 1 calc R U . . .
C7 C 0.5256(6) -0.6536(2) 0.1807(6) 0.0533(12) Uani 1 1 d . . . . .
C9 C 0.2829(6) -0.6679(3) -0.0063(7) 0.0578(12) Uani 1 1 d . . . . .
C11 C 1.1292(6) -0.4665(3) 0.4838(6) 0.0581(13) Uani 1 1 d . . . . .
H11 H 1.057466 -0.439544 0.478920 0.070 Uiso 1 1 calc R U . . .
C13 C 0.2415(9) -0.6593(4) -0.2514(7) 0.082(2) Uani 1 1 d . . . . .
H13A H 0.285136 -0.622420 -0.239313 0.123 Uiso 1 1 calc R U . . .
H13B H 0.161285 -0.661745 -0.342849 0.123 Uiso 1 1 calc R U . . .
H13C H 0.316351 -0.686899 -0.245123 0.123 Uiso 1 1 calc R U . . .
C15 C 1.0878(5) -0.5226(2) 0.4590(5) 0.0457(10) Uani 1 1 d . . . . .
C17 C 0.7949(5) -0.5034(2) 0.3899(5) 0.0458(10) Uani 1 1 d . . . . .
C19 C 0.8056(6) -0.6405(3) 0.6168(7) 0.0651(15) Uani 1 1 d . . . . .
H19 H 0.896781 -0.621775 0.643983 0.078 Uiso 1 1 calc R U . . .
C21 C 1.1983(5) -0.5616(3) 0.4666(5) 0.0538(12) Uani 1 1 d . . . . .
H21 H 1.172611 -0.599317 0.448815 0.065 Uiso 1 1 calc R U . . .
C23 C 1.3849(6) -0.4904(4) 0.5242(7) 0.0723(18) Uani 1 1 d . . . . .
H23 H 1.483899 -0.479699 0.546124 0.087 Uiso 1 1 calc R U . . .
C25 C 0.6662(6) -0.5467(3) 0.3341(8) 0.0681(16) Uani 1 1 d . . . . .
H25A H 0.598262 -0.542668 0.383608 0.082 Uiso 1 1 calc R U . . .
H25B H 0.610208 -0.541425 0.233150 0.082 Uiso 1 1 calc R U . . .
C27 C 0.3134(5) -0.6792(2) 0.2386(6) 0.0530(12) Uani 1 1 d . . . . .
H27 H 0.272421 -0.686954 0.305999 0.064 Uiso 1 1 calc R U . . .
C29 C 0.4662(5) -0.6659(2) 0.2820(6) 0.0486(11) Uani 1 1 d . . . . .
C31 C 0.7074(5) -0.6384(2) 0.4754(6) 0.0514(12) Uani 1 1 d . . . . .
C33 C 0.7414(5) -0.6051(2) 0.3630(7) 0.0557(13) Uani 1 1 d . . . . .
C35 C 0.9309(5) -0.5421(2) 0.4205(5) 0.0472(11) Uani 1 1 d . . . . .
C37 C 0.5676(5) -0.6664(2) 0.4359(6) 0.0507(11) Uani 1 1 d . . . . .
C39 C 0.5346(6) -0.6945(3) 0.5390(6) 0.0572(12) Uani 1 1 d . . . . .
H39 H 0.443238 -0.712997 0.513222 0.069 Uiso 1 1 calc R U . . .
C41 C 0.4339(6) -0.6546(3) 0.0368(6) 0.0578(13) Uani 1 1 d . . . . .
H41 H 0.474010 -0.646183 -0.030917 0.069 Uiso 1 1 calc R U . . .
C43 C 0.7709(7) -0.6697(3) 0.7182(7) 0.0706(16) Uani 1 1 d . . . . .
H43 H 0.839606 -0.671726 0.811471 0.085 Uiso 1 1 calc R U . . .
C45 C 0.7766(7) -0.4613(3) 0.2724(8) 0.0735(18) Uani 1 1 d . . . . .
H45A H 0.784012 -0.480461 0.192119 0.110 Uiso 1 1 calc R U . . .
H45B H 0.853901 -0.433379 0.306057 0.110 Uiso 1 1 calc R U . . .
H45C H 0.680452 -0.443558 0.244731 0.110 Uiso 1 1 calc R U . . .
C47 C 1.3455(6) -0.5454(3) 0.5001(7) 0.0655(15) Uani 1 1 d . . . . .
H47 H 1.417665 -0.572342 0.506157 0.079 Uiso 1 1 calc R U . . .
C49 C 0.6897(6) -0.6400(3) 0.2279(6) 0.0589(14) Uani 1 1 d . . . . .
H49A H 0.707425 -0.619342 0.153445 0.071 Uiso 1 1 calc R U . . .
H49B H 0.746983 -0.674637 0.244698 0.071 Uiso 1 1 calc R U . . .
C51 C 0.7972(7) -0.4743(5) 0.5238(8) 0.090(3) Uani 1 1 d . . . . .
H51A H 0.696366 -0.468528 0.517292 0.136 Uiso 1 1 calc R U . . .
H51B H 0.846975 -0.438714 0.533715 0.136 Uiso 1 1 calc R U . . .
H51C H 0.849764 -0.497425 0.604895 0.136 Uiso 1 1 calc R U . . .
C53 C 0.0054(7) -0.7033(5) 0.1431(10) 0.103(3) Uani 1 1 d . . . . .
H53A H 0.042104 -0.676736 0.219661 0.154 Uiso 1 1 calc R U . . .
H53B H 0.029186 -0.740777 0.180073 0.154 Uiso 1 1 calc R U . . .
H53C H -0.101275 -0.699489 0.096831 0.154 Uiso 1 1 calc R U . . .
O3 O 0.7649(4) -0.3206(2) 0.5409(4) 0.0644(11) Uani 1 1 d . . . . .
O4 O 0.8801(4) -0.3032(2) 0.3529(4) 0.0617(10) Uani 1 1 d . . . . .
N2 N 0.0471(4) -0.39621(19) -0.0143(5) 0.0494(10) Uani 1 1 d . . . . .
C1 C 0.3830(5) -0.3252(2) -0.0394(5) 0.0429(9) Uani 1 1 d . . . . .
C4 C 0.4843(5) -0.3255(2) 0.1128(5) 0.0418(10) Uani 1 1 d . . . . .
C6 C 0.5158(5) -0.3352(2) 0.3585(5) 0.0489(11) Uani 1 1 d . . . . .
H6 H 0.474160 -0.342470 0.425711 0.059 Uiso 1 1 calc R U . . .
C8 C 0.4176(6) -0.2971(3) -0.1424(6) 0.0550(12) Uani 1 1 d . . . . .
H8 H 0.509524 -0.279048 -0.117185 0.066 Uiso 1 1 calc R U . . .
C10 C 0.6683(5) -0.3228(2) 0.4029(5) 0.0481(10) Uani 1 1 d . . . . .
C12 C 0.4254(5) -0.3367(2) 0.2140(5) 0.0458(10) Uani 1 1 d . . . . .
C14 C 0.7298(5) -0.3127(2) 0.3000(5) 0.0469(11) Uani 1 1 d . . . . .
C16 C 0.0201(4) -0.4489(2) -0.0257(5) 0.0432(10) Uani 1 1 d . . . . .
C18 C 0.2433(5) -0.3535(2) -0.0809(5) 0.0459(11) Uani 1 1 d . . . . .
C20 C 0.3154(6) -0.2954(3) -0.2852(6) 0.0614(14) Uani 1 1 d . . . . .
H20 H 0.339272 -0.276096 -0.353428 0.074 Uiso 1 1 calc R U . . .
C22 C 0.1549(5) -0.4874(2) 0.0039(5) 0.0478(11) Uani 1 1 d . . . . .
C24 C 0.6382(5) -0.3133(2) 0.1574(5) 0.0458(10) Uani 1 1 d . . . . .
H24 H 0.678946 -0.305548 0.089753 0.055 Uiso 1 1 calc R U . . .
C26 C 0.9542(5) -0.2997(4) 0.2563(7) 0.0708(17) Uani 1 1 d . . . . .
H26A H 1.055887 -0.288001 0.306203 0.106 Uiso 1 1 calc R U . . .
H26B H 0.903694 -0.272930 0.183225 0.106 Uiso 1 1 calc R U . . .
H26C H 0.953048 -0.335958 0.214111 0.106 Uiso 1 1 calc R U . . .
C28 C -0.1382(5) -0.4681(2) -0.0671(4) 0.0464(10) Uani 1 1 d . . . . .
C30 C -0.3954(5) -0.4457(3) -0.1082(6) 0.0625(15) Uani 1 1 d . . . . .
H30 H -0.468339 -0.419155 -0.114106 0.075 Uiso 1 1 calc R U . . .
C32 C 0.7085(7) -0.3326(4) 0.6472(6) 0.0682(16) Uani 1 1 d . . . . .
H32A H 0.786285 -0.327314 0.739194 0.102 Uiso 1 1 calc R U . . .
H32B H 0.674192 -0.370825 0.637845 0.102 Uiso 1 1 calc R U . . .
H32C H 0.626605 -0.307737 0.637009 0.102 Uiso 1 1 calc R U . . .
C34 C -0.1817(6) -0.5240(3) -0.0974(6) 0.0605(14) Uani 1 1 d . . . . .
H34 H -0.110830 -0.550974 -0.094671 0.073 Uiso 1 1 calc R U . . .
C36 C 0.1447(5) -0.3514(2) -0.2211(6) 0.0547(12) Uani 1 1 d . . . . .
H36 H 0.052824 -0.369578 -0.247765 0.066 Uiso 1 1 calc R U . . .
C38 C 0.2594(5) -0.3497(3) 0.1662(6) 0.0542(12) Uani 1 1 d . . . . .
H38A H 0.202630 -0.314868 0.146088 0.065 Uiso 1 1 calc R U . . .
H38B H 0.240161 -0.369156 0.241407 0.065 Uiso 1 1 calc R U . . .
C40 C -0.4333(6) -0.5006(4) -0.1340(7) 0.0713(18) Uani 1 1 d . . . . .
H40 H -0.531613 -0.511596 -0.153567 0.086 Uiso 1 1 calc R U . . .
C42 C 0.2103(5) -0.3861(2) 0.0335(6) 0.0477(11) Uani 1 1 d . . . . .
C44 C 0.1800(6) -0.3227(3) -0.3221(6) 0.0632(14) Uani 1 1 d . . . . .
H44 H 0.112016 -0.321814 -0.415753 0.076 Uiso 1 1 calc R U . . .
C46 C 0.2837(5) -0.4445(2) 0.0653(6) 0.0555(12) Uani 1 1 d . . . . .
H46A H 0.334819 -0.449844 0.166976 0.067 Uiso 1 1 calc R U . . .
H46B H 0.355793 -0.448757 0.020499 0.067 Uiso 1 1 calc R U . . .
C48 C -0.2471(5) -0.4289(3) -0.0727(5) 0.0522(12) Uani 1 1 d . . . . .
H48 H -0.220959 -0.391260 -0.052838 0.063 Uiso 1 1 calc R U . . .
C50 C -0.3303(6) -0.5400(3) -0.1318(7) 0.0720(17) Uani 1 1 d . . . . .
H50 H -0.358732 -0.577371 -0.153156 0.086 Uiso 1 1 calc R U . . .
C52 C 0.1699(7) -0.5319(3) 0.1175(8) 0.0711(17) Uani 1 1 d . . . . .
H52A H 0.089950 -0.558646 0.080949 0.107 Uiso 1 1 calc R U . . .
H52B H 0.164869 -0.513969 0.200252 0.107 Uiso 1 1 calc R U . . .
H52C H 0.264262 -0.550823 0.142475 0.107 Uiso 1 1 calc R U . . .
C54 C 0.1563(6) -0.5138(4) -0.1312(7) 0.0715(18) Uani 1 1 d . . . . .
H54A H 0.166633 -0.484826 -0.192790 0.107 Uiso 1 1 calc R U . . .
H54B H 0.064263 -0.533727 -0.178382 0.107 Uiso 1 1 calc R U . . .
H54C H 0.238954 -0.539433 -0.108187 0.107 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
O1 C9 1.361(8) . ?
O1 C13 1.410(9) . ?
O2 C2 1.379(6) . ?
O2 C53 1.419(10) . ?
N1 C33 1.471(6) . ?
N1 C35 1.274(7) . ?
C2 C9 1.391(9) . ?
C2 C27 1.376(8) . ?
C3 H3 0.9300 . ?
C3 C39 1.378(9) . ?
C3 C43 1.392(10) . ?
C5 H5 0.9300 . ?
C5 C11 1.396(7) . ?
C5 C23 1.393(10) . ?
C7 C29 1.387(8) . ?
C7 C41 1.394(8) . ?
C7 C49 1.505(7) . ?
C9 C41 1.390(7) . ?
C11 H11 0.9300 . ?
C11 C15 1.389(8) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C15 C21 1.392(8) . ?
C15 C35 1.487(6) . ?
C17 C25 1.546(7) . ?
C17 C35 1.534(7) . ?
C17 C45 1.516(8) . ?
C17 C51 1.518(9) . ?
C19 H19 0.9300 . ?
C19 C31 1.392(9) . ?
C19 C43 1.384(10) . ?
C21 H21 0.9300 . ?
C21 C47 1.383(7) . ?
C23 H23 0.9300 . ?
C23 C47 1.359(11) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C33 1.543(8) . ?
C27 H27 0.9300 . ?
C27 C29 1.405(6) . ?
C29 C37 1.499(8) . ?
C31 C33 1.523(8) . ?
C31 C37 1.418(7) . ?
C33 C49 1.518(9) . ?
C37 C39 1.377(8) . ?
C39 H39 0.9300 . ?
C41 H41 0.9300 . ?
C43 H43 0.9300 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C47 H47 0.9300 . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
O3 C10 1.360(6) . ?
O3 C32 1.410(7) . ?
O4 C14 1.361(5) . ?
O4 C26 1.418(7) . ?
N2 C16 1.275(7) . ?
N2 C42 1.481(5) . ?
C1 C4 1.485(6) . ?
C1 C8 1.384(7) . ?
C1 C18 1.420(6) . ?
C4 C12 1.377(7) . ?
C4 C24 1.408(6) . ?
C6 H6 0.9300 . ?
C6 C10 1.397(7) . ?
C6 C12 1.396(7) . ?
C8 H8 0.9300 . ?
C8 C20 1.413(8) . ?
C10 C14 1.404(7) . ?
C12 C38 1.518(6) . ?
C14 C24 1.383(7) . ?
C16 C22 1.524(7) . ?
C16 C28 1.494(6) . ?
C18 C36 1.383(7) . ?
C18 C42 1.528(7) . ?
C20 H20 0.9300 . ?
C20 C44 1.378(8) . ?
C22 C46 1.545(7) . ?
C22 C52 1.531(8) . ?
C22 C54 1.514(8) . ?
C24 H24 0.9300 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C28 C34 1.393(9) . ?
C28 C48 1.390(8) . ?
C30 H30 0.9300 . ?
C30 C40 1.355(11) . ?
C30 C48 1.395(7) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C34 H34 0.9300 . ?
C34 C50 1.393(7) . ?
C36 H36 0.9300 . ?
C36 C44 1.377(8) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 C42 1.521(8) . ?
C40 H40 0.9300 . ?
C40 C50 1.360(11) . ?
C42 C46 1.536(8) . ?
C44 H44 0.9300 . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C48 H48 0.9300 . ?
C50 H50 0.9300 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 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
C9 O1 C13 118.2(5) . . ?
C2 O2 C53 117.9(5) . . ?
C35 N1 C33 110.8(4) . . ?
O2 C2 C9 115.1(5) . . ?
C27 C2 O2 124.0(5) . . ?
C27 C2 C9 120.9(5) . . ?
C39 C3 H3 120.3 . . ?
C39 C3 C43 119.3(7) . . ?
C43 C3 H3 120.3 . . ?
C11 C5 H5 120.2 . . ?
C23 C5 H5 120.2 . . ?
C23 C5 C11 119.6(6) . . ?
C29 C7 C41 119.9(5) . . ?
C29 C7 C49 119.3(5) . . ?
C41 C7 C49 120.8(5) . . ?
O1 C9 C2 116.5(5) . . ?
O1 C9 C41 124.4(6) . . ?
C41 C9 C2 119.1(5) . . ?
C5 C11 H11 119.7 . . ?
C15 C11 C5 120.7(6) . . ?
C15 C11 H11 119.7 . . ?
O1 C13 H13A 109.5 . . ?
O1 C13 H13B 109.5 . . ?
O1 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C15 C21 117.9(4) . . ?
C11 C15 C35 122.8(5) . . ?
C21 C15 C35 119.3(5) . . ?
C35 C17 C25 100.5(4) . . ?
C45 C17 C25 108.2(5) . . ?
C45 C17 C35 113.0(5) . . ?
C45 C17 C51 111.3(6) . . ?
C51 C17 C25 111.7(5) . . ?
C51 C17 C35 111.7(4) . . ?
C31 C19 H19 119.2 . . ?
C43 C19 H19 119.2 . . ?
C43 C19 C31 121.7(5) . . ?
C15 C21 H21 119.3 . . ?
C47 C21 C15 121.5(6) . . ?
C47 C21 H21 119.3 . . ?
C5 C23 H23 119.9 . . ?
C47 C23 C5 120.1(5) . . ?
C47 C23 H23 119.9 . . ?
C17 C25 H25A 110.5 . . ?
C17 C25 H25B 110.5 . . ?
H25A C25 H25B 108.7 . . ?
C33 C25 C17 106.0(4) . . ?
C33 C25 H25A 110.5 . . ?
C33 C25 H25B 110.5 . . ?
C2 C27 H27 120.0 . . ?
C2 C27 C29 119.9(5) . . ?
C29 C27 H27 120.0 . . ?
C7 C29 C27 119.6(5) . . ?
C7 C29 C37 119.1(4) . . ?
C27 C29 C37 121.3(5) . . ?
C19 C31 C33 122.5(5) . . ?
C19 C31 C37 118.5(6) . . ?
C37 C31 C33 118.9(5) . . ?
N1 C33 C25 105.9(4) . . ?
N1 C33 C31 111.0(4) . . ?
N1 C33 C49 108.7(5) . . ?
C31 C33 C25 113.0(5) . . ?
C49 C33 C25 110.5(5) . . ?
C49 C33 C31 107.7(4) . . ?
N1 C35 C15 119.1(4) . . ?
N1 C35 C17 115.8(4) . . ?
C15 C35 C17 125.0(5) . . ?
C31 C37 C29 117.8(5) . . ?
C39 C37 C29 123.3(4) . . ?
C39 C37 C31 118.7(5) . . ?
C3 C39 H39 118.8 . . ?
C37 C39 C3 122.3(5) . . ?
C37 C39 H39 118.8 . . ?
C7 C41 H41 119.7 . . ?
C9 C41 C7 120.6(5) . . ?
C9 C41 H41 119.7 . . ?
C3 C43 H43 120.3 . . ?
C19 C43 C3 119.3(6) . . ?
C19 C43 H43 120.3 . . ?
C17 C45 H45A 109.5 . . ?
C17 C45 H45B 109.5 . . ?
C17 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C21 C47 H47 119.9 . . ?
C23 C47 C21 120.2(6) . . ?
C23 C47 H47 119.9 . . ?
C7 C49 C33 110.6(5) . . ?
C7 C49 H49A 109.5 . . ?
C7 C49 H49B 109.5 . . ?
C33 C49 H49A 109.5 . . ?
C33 C49 H49B 109.5 . . ?
H49A C49 H49B 108.1 . . ?
C17 C51 H51A 109.5 . . ?
C17 C51 H51B 109.5 . . ?
C17 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
O2 C53 H53A 109.5 . . ?
O2 C53 H53B 109.5 . . ?
O2 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C10 O3 C32 118.0(4) . . ?
C14 O4 C26 118.5(4) . . ?
C16 N2 C42 110.1(4) . . ?
C8 C1 C4 122.6(4) . . ?
C8 C1 C18 118.5(4) . . ?
C18 C1 C4 118.9(4) . . ?
C12 C4 C1 119.0(4) . . ?
C12 C4 C24 118.8(4) . . ?
C24 C4 C1 122.2(4) . . ?
C10 C6 H6 119.7 . . ?
C12 C6 H6 119.7 . . ?
C12 C6 C10 120.5(4) . . ?
C1 C8 H8 119.5 . . ?
C1 C8 C20 121.1(5) . . ?
C20 C8 H8 119.5 . . ?
O3 C10 C6 124.6(4) . . ?
O3 C10 C14 116.3(4) . . ?
C6 C10 C14 119.0(4) . . ?
C4 C12 C6 120.7(4) . . ?
C4 C12 C38 118.9(4) . . ?
C6 C12 C38 120.3(4) . . ?
O4 C14 C10 114.9(4) . . ?
O4 C14 C24 125.3(4) . . ?
C24 C14 C10 119.8(4) . . ?
N2 C16 C22 116.3(4) . . ?
N2 C16 C28 118.5(4) . . ?
C28 C16 C22 125.2(5) . . ?
C1 C18 C42 117.6(4) . . ?
C36 C18 C1 119.6(5) . . ?
C36 C18 C42 122.9(4) . . ?
C8 C20 H20 120.4 . . ?
C44 C20 C8 119.1(5) . . ?
C44 C20 H20 120.4 . . ?
C16 C22 C46 100.3(4) . . ?
C16 C22 C52 113.2(4) . . ?
C52 C22 C46 108.6(5) . . ?
C54 C22 C16 111.7(4) . . ?
C54 C22 C46 111.0(4) . . ?
C54 C22 C52 111.6(6) . . ?
C4 C24 H24 119.4 . . ?
C14 C24 C4 121.1(4) . . ?
C14 C24 H24 119.4 . . ?
O4 C26 H26A 109.5 . . ?
O4 C26 H26B 109.5 . . ?
O4 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C34 C28 C16 123.0(5) . . ?
C48 C28 C16 118.8(5) . . ?
C48 C28 C34 118.2(4) . . ?
C40 C30 H30 120.0 . . ?
C40 C30 C48 120.1(6) . . ?
C48 C30 H30 120.0 . . ?
O3 C32 H32A 109.5 . . ?
O3 C32 H32B 109.5 . . ?
O3 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C28 C34 H34 119.6 . . ?
C28 C34 C50 120.8(6) . . ?
C50 C34 H34 119.6 . . ?
C18 C36 H36 119.4 . . ?
C44 C36 C18 121.2(5) . . ?
C44 C36 H36 119.4 . . ?
C12 C38 H38A 109.7 . . ?
C12 C38 H38B 109.7 . . ?
C12 C38 C42 109.7(4) . . ?
H38A C38 H38B 108.2 . . ?
C42 C38 H38A 109.7 . . ?
C42 C38 H38B 109.7 . . ?
C30 C40 H40 119.4 . . ?
C30 C40 C50 121.3(5) . . ?
C50 C40 H40 119.4 . . ?
N2 C42 C18 109.5(4) . . ?
N2 C42 C38 108.6(4) . . ?
N2 C42 C46 105.7(4) . . ?
C18 C42 C46 114.0(4) . . ?
C38 C42 C18 107.5(4) . . ?
C38 C42 C46 111.4(4) . . ?
C20 C44 H44 119.8 . . ?
C36 C44 C20 120.5(5) . . ?
C36 C44 H44 119.8 . . ?
C22 C46 H46A 110.5 . . ?
C22 C46 H46B 110.5 . . ?
C42 C46 C22 106.0(4) . . ?
C42 C46 H46A 110.5 . . ?
C42 C46 H46B 110.5 . . ?
H46A C46 H46B 108.7 . . ?
C28 C48 C30 120.2(6) . . ?
C28 C48 H48 119.9 . . ?
C30 C48 H48 119.9 . . ?
C34 C50 H50 120.3 . . ?
C40 C50 C34 119.4(7) . . ?
C40 C50 H50 120.3 . . ?
C22 C52 H52A 109.5 . . ?
C22 C52 H52B 109.5 . . ?
C22 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C22 C54 H54A 109.5 . . ?
C22 C54 H54B 109.5 . . ?
C22 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 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 C9 C41 C7 179.3(6) . . . . ?
O2 C2 C9 O1 -0.2(9) . . . . ?
O2 C2 C9 C41 179.4(6) . . . . ?
O2 C2 C27 C29 -179.6(6) . . . . ?
N1 C33 C49 C7 177.9(5) . . . . ?
C2 C9 C41 C7 -0.3(9) . . . . ?
C2 C27 C29 C7 1.0(8) . . . . ?
C2 C27 C29 C37 -177.3(5) . . . . ?
C5 C11 C15 C21 -0.3(8) . . . . ?
C5 C11 C15 C35 -178.4(5) . . . . ?
C5 C23 C47 C21 0.4(10) . . . . ?
C7 C29 C37 C31 18.4(7) . . . . ?
C7 C29 C37 C39 -158.6(6) . . . . ?
C9 C2 C27 C29 -1.5(9) . . . . ?
C11 C5 C23 C47 0.3(11) . . . . ?
C11 C15 C21 C47 1.0(8) . . . . ?
C11 C15 C35 N1 -175.6(5) . . . . ?
C11 C15 C35 C17 6.0(7) . . . . ?
C13 O1 C9 C2 -177.0(6) . . . . ?
C13 O1 C9 C41 3.4(10) . . . . ?
C15 C21 C47 C23 -1.1(9) . . . . ?
C17 C25 C33 N1 -9.5(7) . . . . ?
C17 C25 C33 C31 112.2(5) . . . . ?
C17 C25 C33 C49 -127.1(5) . . . . ?
C19 C31 C33 N1 21.0(8) . . . . ?
C19 C31 C33 C25 -97.8(6) . . . . ?
C19 C31 C33 C49 139.8(6) . . . . ?
C19 C31 C37 C29 -177.2(5) . . . . ?
C19 C31 C37 C39 -0.1(8) . . . . ?
C21 C15 C35 N1 6.4(7) . . . . ?
C21 C15 C35 C17 -172.0(5) . . . . ?
C23 C5 C11 C15 -0.3(10) . . . . ?
C25 C17 C35 N1 -7.1(6) . . . . ?
C25 C17 C35 C15 171.3(5) . . . . ?
C25 C33 C49 C7 -66.3(6) . . . . ?
C27 C2 C9 O1 -178.5(5) . . . . ?
C27 C2 C9 C41 1.2(9) . . . . ?
C27 C29 C37 C31 -163.2(5) . . . . ?
C27 C29 C37 C39 19.7(8) . . . . ?
C29 C7 C41 C9 -0.1(9) . . . . ?
C29 C7 C49 C33 -38.2(7) . . . . ?
C29 C37 C39 C3 177.4(6) . . . . ?
C31 C19 C43 C3 -2.3(11) . . . . ?
C31 C33 C49 C7 57.6(6) . . . . ?
C31 C37 C39 C3 0.4(9) . . . . ?
C33 N1 C35 C15 -177.3(4) . . . . ?
C33 N1 C35 C17 1.2(7) . . . . ?
C33 C31 C37 C29 5.5(7) . . . . ?
C33 C31 C37 C39 -177.3(5) . . . . ?
C35 N1 C33 C25 5.4(7) . . . . ?
C35 N1 C33 C31 -117.6(5) . . . . ?
C35 N1 C33 C49 124.1(5) . . . . ?
C35 C15 C21 C47 179.1(5) . . . . ?
C35 C17 C25 C33 9.5(6) . . . . ?
C37 C31 C33 N1 -161.9(5) . . . . ?
C37 C31 C33 C25 79.3(6) . . . . ?
C37 C31 C33 C49 -43.0(6) . . . . ?
C39 C3 C43 C19 2.6(11) . . . . ?
C41 C7 C29 C27 -0.2(8) . . . . ?
C41 C7 C29 C37 178.2(5) . . . . ?
C41 C7 C49 C33 142.6(6) . . . . ?
C43 C3 C39 C37 -1.7(10) . . . . ?
C43 C19 C31 C33 178.2(6) . . . . ?
C43 C19 C31 C37 1.1(9) . . . . ?
C45 C17 C25 C33 128.2(6) . . . . ?
C45 C17 C35 N1 -122.2(6) . . . . ?
C45 C17 C35 C15 56.2(7) . . . . ?
C49 C7 C29 C27 -179.4(5) . . . . ?
C49 C7 C29 C37 -1.0(8) . . . . ?
C49 C7 C41 C9 179.0(6) . . . . ?
C51 C17 C25 C33 -109.0(7) . . . . ?
C51 C17 C35 N1 111.4(7) . . . . ?
C51 C17 C35 C15 -70.2(7) . . . . ?
C53 O2 C2 C9 -176.7(8) . . . . ?
C53 O2 C2 C27 1.5(11) . . . . ?
O3 C10 C14 O4 1.3(7) . . . . ?
O3 C10 C14 C24 -179.0(5) . . . . ?
O4 C14 C24 C4 177.8(5) . . . . ?
N2 C16 C22 C46 9.9(6) . . . . ?
N2 C16 C22 C52 125.4(5) . . . . ?
N2 C16 C22 C54 -107.7(6) . . . . ?
N2 C16 C28 C34 172.8(5) . . . . ?
N2 C16 C28 C48 -8.6(6) . . . . ?
N2 C42 C46 C22 11.6(5) . . . . ?
C1 C4 C12 C6 -177.4(5) . . . . ?
C1 C4 C12 C38 1.4(7) . . . . ?
C1 C4 C24 C14 178.6(5) . . . . ?
C1 C8 C20 C44 -0.7(10) . . . . ?
C1 C18 C36 C44 0.8(8) . . . . ?
C1 C18 C42 N2 161.2(4) . . . . ?
C1 C18 C42 C38 43.3(6) . . . . ?
C1 C18 C42 C46 -80.6(6) . . . . ?
C4 C1 C8 C20 -177.0(5) . . . . ?
C4 C1 C18 C36 177.0(5) . . . . ?
C4 C1 C18 C42 -3.9(7) . . . . ?
C4 C12 C38 C42 39.4(7) . . . . ?
C6 C10 C14 O4 -177.5(5) . . . . ?
C6 C10 C14 C24 2.2(8) . . . . ?
C6 C12 C38 C42 -141.8(5) . . . . ?
C8 C1 C4 C12 157.9(5) . . . . ?
C8 C1 C4 C24 -20.4(7) . . . . ?
C8 C1 C18 C36 -1.4(8) . . . . ?
C8 C1 C18 C42 177.7(5) . . . . ?
C8 C20 C44 C36 -0.1(10) . . . . ?
C10 C6 C12 C4 -0.6(8) . . . . ?
C10 C6 C12 C38 -179.4(5) . . . . ?
C10 C14 C24 C4 -1.9(8) . . . . ?
C12 C4 C24 C14 0.3(8) . . . . ?
C12 C6 C10 O3 -179.7(5) . . . . ?
C12 C6 C10 C14 -1.0(8) . . . . ?
C12 C38 C42 N2 -177.7(4) . . . . ?
C12 C38 C42 C18 -59.3(5) . . . . ?
C12 C38 C42 C46 66.2(6) . . . . ?
C16 N2 C42 C18 117.5(5) . . . . ?
C16 N2 C42 C38 -125.4(5) . . . . ?
C16 N2 C42 C46 -5.8(5) . . . . ?
C16 C22 C46 C42 -12.2(5) . . . . ?
C16 C28 C34 C50 178.3(5) . . . . ?
C16 C28 C48 C30 -178.7(5) . . . . ?
C18 C1 C4 C12 -20.4(7) . . . . ?
C18 C1 C4 C24 161.2(5) . . . . ?
C18 C1 C8 C20 1.4(8) . . . . ?
C18 C36 C44 C20 0.0(10) . . . . ?
C18 C42 C46 C22 -108.8(5) . . . . ?
C22 C16 C28 C34 -6.8(7) . . . . ?
C22 C16 C28 C48 171.7(4) . . . . ?
C24 C4 C12 C6 1.0(7) . . . . ?
C24 C4 C12 C38 179.8(5) . . . . ?
C26 O4 C14 C10 172.2(6) . . . . ?
C26 O4 C14 C24 -7.5(8) . . . . ?
C28 C16 C22 C46 -170.5(4) . . . . ?
C28 C16 C22 C52 -55.0(7) . . . . ?
C28 C16 C22 C54 71.9(6) . . . . ?
C28 C34 C50 C40 -0.8(10) . . . . ?
C30 C40 C50 C34 2.3(11) . . . . ?
C32 O3 C10 C6 1.1(9) . . . . ?
C32 O3 C10 C14 -177.6(6) . . . . ?
C34 C28 C48 C30 -0.1(7) . . . . ?
C36 C18 C42 N2 -19.8(7) . . . . ?
C36 C18 C42 C38 -137.6(5) . . . . ?
C36 C18 C42 C46 98.4(6) . . . . ?
C38 C42 C46 C22 129.4(4) . . . . ?
C40 C30 C48 C28 1.5(8) . . . . ?
C42 N2 C16 C22 -2.8(6) . . . . ?
C42 N2 C16 C28 177.5(4) . . . . ?
C42 C18 C36 C44 -178.3(6) . . . . ?
C48 C28 C34 C50 -0.3(8) . . . . ?
C48 C30 C40 C50 -2.7(10) . . . . ?
C52 C22 C46 C42 -131.1(5) . . . . ?
C54 C22 C46 C42 105.9(6) . . . . ?


_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 4.231
_oxdiff_exptl_absorpt_empirical_full_min 0.295
####################################################################### 
# 
# 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_weiwx_0907
_database_code_depnum_ccdc_archive 'CCDC 2124287'
loop_
_audit_author_name
_audit_author_address
'Wan-Xu Wei'
;lanzhou university
China
;
_audit_update_record             
;
2021-11-25 deposited with the CCDC.	2022-05-05 downloaded from the CCDC.
;
_audit_creation_date             2020-09-09
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H29 N O2'
_chemical_formula_sum            'C30 H30 N O2'
_chemical_formula_weight         436.55
_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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.2005(6)
_cell_length_b                   19.9331(9)
_cell_length_c                   9.2145(3)
_cell_angle_alpha                90
_cell_angle_beta                 94.679(4)
_cell_angle_gamma                90
_cell_volume                     2416.51(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2943
_cell_measurement_temperature    293.16(10)
_cell_measurement_theta_max      69.4780
_cell_measurement_theta_min      8.0460
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.579
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.45977
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.200
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             932
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0270
_diffrn_reflns_av_unetI/netI     0.0314
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            8748
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        66.592
_diffrn_reflns_theta_max         66.592
_diffrn_reflns_theta_min         4.026
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      293.16(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0733
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    150.00 176.00   1.00    1.00    --  108.00  63.00  30.00   26
  2  ω     81.00 178.00   1.00    1.00    --  108.00  25.00 -30.00   97
  3  ω     80.00 170.00   1.00    1.00    --  108.00  25.00-120.00   90
  4  ω     78.00 113.00   1.00    1.00    --  108.00-111.00-120.00   35
  5  ω     47.00 122.00   1.00    1.00    --  108.00 -50.00 -60.00   75
  6  ω     48.00 110.00   1.00    1.00    --   54.00  57.00 -30.00   62
  7  ω     44.00 108.00   1.00    1.00    --   54.00  57.00-150.00   64
  8  ω     38.00 108.00   1.00    1.00    --  108.00 -50.00-120.00   70
  9  ω     38.00 138.00   1.00    1.00    --  108.00 -91.00 -90.00  100
 10  ω     40.00 115.00   1.00    1.00    --   54.00  57.00  90.00   75
 11  ω     30.00  55.00   1.00    1.00    --   54.00 -57.00 -60.00   25
 12  ω     31.00  90.00   1.00    1.00    --   54.00-125.00 -60.00   59
 13  ω     -4.00  21.00   1.00    1.00    --    0.00 -57.00-150.00   25
 14  ω     24.00  62.00   1.00    1.00    --    0.00  57.00-180.00   38
 15  ω     19.00  44.00   1.00    1.00    --    0.00  57.00 -30.00   25
 16  ω    -66.00 -41.00   1.00    1.00    --    0.00 -57.00-150.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0853069000
_diffrn_orient_matrix_UB_12      0.0019205000
_diffrn_orient_matrix_UB_13      -0.1044506000
_diffrn_orient_matrix_UB_21      -0.0801312000
_diffrn_orient_matrix_UB_22      0.0024314000
_diffrn_orient_matrix_UB_23      -0.1311744000
_diffrn_orient_matrix_UB_31      0.0003606000
_diffrn_orient_matrix_UB_32      0.0772317000
_diffrn_orient_matrix_UB_33      0.0066265000
_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              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3367
_reflns_number_total             4260
_reflns_odcompleteness_completeness 99.96
_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 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_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    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.421
_refine_diff_density_min         -0.472
_refine_diff_density_rms         0.109
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         4260
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0906
_refine_ls_R_factor_gt           0.0779
_refine_ls_restrained_S_all      1.049
_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)+(0.1206P)²+0.6502P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1936
_refine_ls_wR_factor_ref         0.2125
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C13(H13A,H13B), C32(H32A,H32B)
2.b Aromatic/amide H refined with riding coordinates:
 C14(H14), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22),
 C25(H25), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30), C31(H31)
2.c Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C0AA(H0AA,H0AB,H0AC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.81452(14) 0.11137(10) 0.79760(18) 0.0509(5) Uani 1 1 d . . . . .
C2 C 0.67054(16) 0.07899(12) 0.4383(2) 0.0501(5) Uani 1 1 d . . . . .
C3 C 0.66781(15) 0.00416(12) 0.4399(2) 0.0480(5) Uani 1 1 d . . . . .
C4 C 0.62201(17) -0.03058(12) 0.3070(2) 0.0527(5) Uani 1 1 d . . . . .
C5 C 0.94312(18) 0.13831(10) 0.9849(2) 0.0504(5) Uani 1 1 d . . . . .
C6 C 0.90977(16) 0.11127(10) 0.8379(2) 0.0453(5) Uani 1 1 d . . . . .
C7 C 0.72813(16) 0.11348(11) 0.5493(2) 0.0494(5) Uani 1 1 d . . . . .
C8 C 0.69984(16) -0.02767(12) 0.5632(2) 0.0510(5) Uani 1 1 d . . . . .
C9 C 0.73924(18) 0.01001(12) 0.6971(2) 0.0536(6) Uani 1 1 d . . . . .
H9A H 0.785269 -0.018639 0.756583 0.064 Uiso 1 1 calc R U . . .
H9B H 0.682816 0.021372 0.753687 0.064 Uiso 1 1 calc R U . . .
C10 C 0.79499(16) 0.07430(11) 0.6600(2) 0.0481(5) Uani 1 1 d . . . . .
C11 C 0.97831(15) 0.07884(11) 0.7320(2) 0.0459(5) Uani 1 1 d . . . . .
O12 O 0.71735(19) -0.13741(10) 0.4746(2) 0.0858(6) Uani 1 1 d . . . . .
C13 C 0.90045(17) 0.06059(13) 0.6048(2) 0.0555(6) Uani 1 1 d . . . . .
H13A H 0.906839 0.013751 0.578497 0.067 Uiso 1 1 calc R U . . .
H13B H 0.910561 0.088012 0.520230 0.067 Uiso 1 1 calc R U . . .
C14 C 0.6124(2) 0.11562(14) 0.3333(3) 0.0648(7) Uani 1 1 d . . . . .
H14 H 0.573250 0.093148 0.260227 0.078 Uiso 1 1 calc R U . . .
C15 C 0.69211(19) -0.10119(13) 0.5860(3) 0.0599(6) Uani 1 1 d . . . . .
O16 O 0.6691(2) -0.12525(11) 0.6983(2) 0.0951(7) Uani 1 1 d . . . . .
C17 C 1.0443(2) 0.14852(14) 1.0324(3) 0.0697(7) Uani 1 1 d . . . . .
H17 H 1.094695 0.139796 0.970048 0.084 Uiso 1 1 calc R U . . .
C18 C 0.7263(2) 0.18336(13) 0.5506(3) 0.0651(7) Uani 1 1 d . . . . .
H18 H 0.764585 0.206531 0.623457 0.078 Uiso 1 1 calc R U . . .
C19 C 0.6680(2) 0.21879(15) 0.4446(3) 0.0784(8) Uani 1 1 d . . . . .
H19 H 0.666891 0.265426 0.447160 0.094 Uiso 1 1 calc R U . . .
C20 C 0.53295(19) -0.06686(15) 0.3117(3) 0.0689(7) Uani 1 1 d . . . . .
H20 H 0.501142 -0.068546 0.398001 0.083 Uiso 1 1 calc R U . . .
C21 C 0.8707(2) 0.15107(14) 1.0823(3) 0.0702(7) Uani 1 1 d . . . . .
H21 H 0.802413 0.143788 1.053509 0.084 Uiso 1 1 calc R U . . .
C22 C 0.9988(3) 0.18533(16) 1.2664(3) 0.0912(11) Uani 1 1 d . . . . .
H22 H 1.017284 0.201738 1.359277 0.109 Uiso 1 1 calc R U . . .
C23 C 1.0575(2) 0.12690(16) 0.6770(3) 0.0789(8) Uani 1 1 d . . . . .
H23A H 1.025237 0.168367 0.647127 0.118 Uiso 1 1 calc R U . . .
H23B H 1.087373 0.106986 0.595712 0.118 Uiso 1 1 calc R U . . .
H23C H 1.109594 0.135423 0.753724 0.118 Uiso 1 1 calc R U . . .
C24 C 1.0315(2) 0.01631(14) 0.7982(3) 0.0680(7) Uani 1 1 d . . . . .
H24A H 1.080181 0.029418 0.876105 0.102 Uiso 1 1 calc R U . . .
H24B H 1.065617 -0.006680 0.724688 0.102 Uiso 1 1 calc R U . . .
H24C H 0.981956 -0.012986 0.835285 0.102 Uiso 1 1 calc R U . . .
C25 C 1.0711(3) 0.17175(16) 1.1728(3) 0.0878(10) Uani 1 1 d . . . . .
H25 H 1.139361 0.178098 1.203328 0.105 Uiso 1 1 calc R U . . .
C26 C 0.6243(3) -0.06308(19) 0.0560(3) 0.0947(11) Uani 1 1 d . . . . .
H26 H 0.655511 -0.061815 -0.030891 0.114 Uiso 1 1 calc R U . . .
C27 C 0.6670(2) -0.02833(16) 0.1770(3) 0.0727(7) Uani 1 1 d . . . . .
H27 H 0.726095 -0.003508 0.170287 0.087 Uiso 1 1 calc R U . . .
C28 C 0.6121(2) 0.18524(15) 0.3362(3) 0.0780(8) Uani 1 1 d . . . . .
H28 H 0.573790 0.209080 0.264410 0.094 Uiso 1 1 calc R U . . .
C29 C 0.8981(3) 0.17444(17) 1.2215(3) 0.0902(11) Uani 1 1 d . . . . .
H29 H 0.848275 0.182810 1.284907 0.108 Uiso 1 1 calc R U . . .
C30 C 0.5366(3) -0.09909(19) 0.0640(4) 0.0957(11) Uani 1 1 d . . . . .
H30 H 0.508626 -0.122494 -0.016866 0.115 Uiso 1 1 calc R U . . .
C31 C 0.4904(2) -0.10053(18) 0.1912(4) 0.0886(10) Uani 1 1 d . . . . .
H31 H 0.430173 -0.124264 0.196455 0.106 Uiso 1 1 calc R U . . .
C32 C 0.7110(5) -0.20990(18) 0.4869(5) 0.1345(19) Uani 1 1 d . . . . .
H32A H 0.773603 -0.229548 0.458320 0.161 Uiso 1 1 calc R U . . .
H32B H 0.704739 -0.221620 0.587972 0.161 Uiso 1 1 calc R U . . .
C0AA C 0.6353(5) -0.2354(3) 0.4077(8) 0.203(4) Uani 1 1 d . . . . .
H0AA H 0.641218 -0.224294 0.307358 0.305 Uiso 1 1 calc R U . . .
H0AB H 0.572820 -0.217458 0.437889 0.305 Uiso 1 1 calc R U . . .
H0AC H 0.635503 -0.283239 0.419025 0.305 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C6 1.282(3) . ?
N1 C10 1.472(3) . ?
C2 C3 1.492(3) . ?
C2 C7 1.404(3) . ?
C2 C14 1.391(3) . ?
C3 C4 1.491(3) . ?
C3 C8 1.340(3) . ?
C4 C20 1.384(4) . ?
C4 C27 1.380(3) . ?
C5 C6 1.490(3) . ?
C5 C17 1.387(4) . ?
C5 C21 1.387(4) . ?
C6 C11 1.528(3) . ?
C7 C10 1.511(3) . ?
C7 C18 1.393(4) . ?
C8 C9 1.501(3) . ?
C8 C15 1.485(3) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.530(3) . ?
C10 C13 1.545(3) . ?
C11 C13 1.538(3) . ?
C11 C23 1.535(3) . ?
C11 C24 1.532(3) . ?
O12 C15 1.320(3) . ?
O12 C32 1.452(4) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 H14 0.9300 . ?
C14 C28 1.388(4) . ?
C15 O16 1.202(3) . ?
C17 H17 0.9300 . ?
C17 C25 1.392(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.387(4) . ?
C19 H19 0.9300 . ?
C19 C28 1.366(4) . ?
C20 H20 0.9300 . ?
C20 C31 1.377(4) . ?
C21 H21 0.9300 . ?
C21 C29 1.385(4) . ?
C22 H22 0.9300 . ?
C22 C25 1.365(5) . ?
C22 C29 1.377(5) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C26 C27 1.393(4) . ?
C26 C30 1.369(5) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C30 C31 1.364(5) . ?
C31 H31 0.9300 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C0AA 1.293(6) . ?
C0AA H0AA 0.9600 . ?
C0AA H0AB 0.9600 . ?
C0AA H0AC 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
C6 N1 C10 110.35(18) . . ?
C7 C2 C3 119.63(19) . . ?
C14 C2 C3 121.3(2) . . ?
C14 C2 C7 119.0(2) . . ?
C4 C3 C2 117.68(18) . . ?
C8 C3 C2 118.42(19) . . ?
C8 C3 C4 123.7(2) . . ?
C20 C4 C3 120.4(2) . . ?
C27 C4 C3 121.5(2) . . ?
C27 C4 C20 118.1(2) . . ?
C17 C5 C6 123.1(2) . . ?
C17 C5 C21 117.8(2) . . ?
C21 C5 C6 119.1(2) . . ?
N1 C6 C5 118.2(2) . . ?
N1 C6 C11 115.69(17) . . ?
C5 C6 C11 125.97(18) . . ?
C2 C7 C10 119.4(2) . . ?
C18 C7 C2 119.1(2) . . ?
C18 C7 C10 121.4(2) . . ?
C3 C8 C9 121.6(2) . . ?
C3 C8 C15 124.5(2) . . ?
C15 C8 C9 113.64(19) . . ?
C8 C9 H9A 109.2 . . ?
C8 C9 H9B 109.2 . . ?
C8 C9 C10 112.09(18) . . ?
H9A C9 H9B 107.9 . . ?
C10 C9 H9A 109.2 . . ?
C10 C9 H9B 109.2 . . ?
N1 C10 C7 111.96(18) . . ?
N1 C10 C9 106.36(17) . . ?
N1 C10 C13 105.86(16) . . ?
C7 C10 C9 108.58(17) . . ?
C7 C10 C13 111.18(18) . . ?
C9 C10 C13 112.83(19) . . ?
C6 C11 C13 101.14(16) . . ?
C6 C11 C23 113.7(2) . . ?
C6 C11 C24 111.44(17) . . ?
C23 C11 C13 109.10(19) . . ?
C24 C11 C13 111.5(2) . . ?
C24 C11 C23 109.7(2) . . ?
C15 O12 C32 117.6(3) . . ?
C10 C13 H13A 110.6 . . ?
C10 C13 H13B 110.6 . . ?
C11 C13 C10 105.74(17) . . ?
C11 C13 H13A 110.6 . . ?
C11 C13 H13B 110.6 . . ?
H13A C13 H13B 108.7 . . ?
C2 C14 H14 119.5 . . ?
C28 C14 C2 120.9(2) . . ?
C28 C14 H14 119.5 . . ?
O12 C15 C8 113.9(2) . . ?
O16 C15 C8 122.7(2) . . ?
O16 C15 O12 123.3(2) . . ?
C5 C17 H17 119.7 . . ?
C5 C17 C25 120.5(3) . . ?
C25 C17 H17 119.7 . . ?
C7 C18 H18 119.6 . . ?
C19 C18 C7 120.8(2) . . ?
C19 C18 H18 119.6 . . ?
C18 C19 H19 120.0 . . ?
C28 C19 C18 120.0(3) . . ?
C28 C19 H19 120.0 . . ?
C4 C20 H20 119.3 . . ?
C31 C20 C4 121.4(3) . . ?
C31 C20 H20 119.3 . . ?
C5 C21 H21 119.4 . . ?
C29 C21 C5 121.3(3) . . ?
C29 C21 H21 119.4 . . ?
C25 C22 H22 120.4 . . ?
C25 C22 C29 119.1(3) . . ?
C29 C22 H22 120.4 . . ?
C11 C23 H23A 109.5 . . ?
C11 C23 H23B 109.5 . . ?
C11 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C11 C24 H24A 109.5 . . ?
C11 C24 H24B 109.5 . . ?
C11 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C17 C25 H25 119.5 . . ?
C22 C25 C17 121.0(3) . . ?
C22 C25 H25 119.5 . . ?
C27 C26 H26 119.8 . . ?
C30 C26 H26 119.8 . . ?
C30 C26 C27 120.4(3) . . ?
C4 C27 C26 120.3(3) . . ?
C4 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C14 C28 H28 120.0 . . ?
C19 C28 C14 120.1(2) . . ?
C19 C28 H28 120.0 . . ?
C21 C29 H29 119.9 . . ?
C22 C29 C21 120.3(3) . . ?
C22 C29 H29 119.9 . . ?
C26 C30 H30 120.1 . . ?
C31 C30 C26 119.8(3) . . ?
C31 C30 H30 120.1 . . ?
C20 C31 H31 120.0 . . ?
C30 C31 C20 120.0(3) . . ?
C30 C31 H31 120.0 . . ?
O12 C32 H32A 108.9 . . ?
O12 C32 H32B 108.9 . . ?
H32A C32 H32B 107.8 . . ?
C0AA C32 O12 113.1(4) . . ?
C0AA C32 H32A 108.9 . . ?
C0AA C32 H32B 108.9 . . ?
C32 C0AA H0AA 109.5 . . ?
C32 C0AA H0AB 109.5 . . ?
C32 C0AA H0AC 109.5 . . ?
H0AA C0AA H0AB 109.5 . . ?
H0AA C0AA H0AC 109.5 . . ?
H0AB C0AA H0AC 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
N1 C6 C11 C13 2.8(2) . . . . ?
N1 C6 C11 C23 119.6(2) . . . . ?
N1 C6 C11 C24 -115.8(2) . . . . ?
N1 C10 C13 C11 11.2(2) . . . . ?
C2 C3 C4 C20 -113.9(3) . . . . ?
C2 C3 C4 C27 66.9(3) . . . . ?
C2 C3 C8 C9 -0.9(3) . . . . ?
C2 C3 C8 C15 173.6(2) . . . . ?
C2 C7 C10 N1 -155.7(2) . . . . ?
C2 C7 C10 C9 -38.6(3) . . . . ?
C2 C7 C10 C13 86.1(2) . . . . ?
C2 C7 C18 C19 0.4(4) . . . . ?
C2 C14 C28 C19 -1.1(5) . . . . ?
C3 C2 C7 C10 6.2(3) . . . . ?
C3 C2 C7 C18 -177.0(2) . . . . ?
C3 C2 C14 C28 177.2(2) . . . . ?
C3 C4 C20 C31 -178.6(3) . . . . ?
C3 C4 C27 C26 177.9(3) . . . . ?
C3 C8 C9 C10 -33.3(3) . . . . ?
C3 C8 C15 O12 43.3(3) . . . . ?
C3 C8 C15 O16 -139.7(3) . . . . ?
C4 C3 C8 C9 -176.0(2) . . . . ?
C4 C3 C8 C15 -1.5(4) . . . . ?
C4 C20 C31 C30 0.6(5) . . . . ?
C5 C6 C11 C13 178.9(2) . . . . ?
C5 C6 C11 C23 -64.4(3) . . . . ?
C5 C6 C11 C24 60.2(3) . . . . ?
C5 C17 C25 C22 -0.4(5) . . . . ?
C5 C21 C29 C22 -0.2(5) . . . . ?
C6 N1 C10 C7 -131.1(2) . . . . ?
C6 N1 C10 C9 110.4(2) . . . . ?
C6 N1 C10 C13 -9.8(2) . . . . ?
C6 C5 C17 C25 -177.8(2) . . . . ?
C6 C5 C21 C29 178.2(2) . . . . ?
C6 C11 C13 C10 -8.4(2) . . . . ?
C7 C2 C3 C4 -168.94(19) . . . . ?
C7 C2 C3 C8 15.6(3) . . . . ?
C7 C2 C14 C28 0.9(4) . . . . ?
C7 C10 C13 C11 132.96(19) . . . . ?
C7 C18 C19 C28 -0.6(5) . . . . ?
C8 C3 C4 C20 61.3(3) . . . . ?
C8 C3 C4 C27 -118.0(3) . . . . ?
C8 C9 C10 N1 170.99(17) . . . . ?
C8 C9 C10 C7 50.3(2) . . . . ?
C8 C9 C10 C13 -73.4(2) . . . . ?
C9 C8 C15 O12 -141.8(2) . . . . ?
C9 C8 C15 O16 35.2(4) . . . . ?
C9 C10 C13 C11 -104.8(2) . . . . ?
C10 N1 C6 C5 -171.88(18) . . . . ?
C10 N1 C6 C11 4.5(3) . . . . ?
C10 C7 C18 C19 177.2(2) . . . . ?
C14 C2 C3 C4 14.8(3) . . . . ?
C14 C2 C3 C8 -160.6(2) . . . . ?
C14 C2 C7 C10 -177.4(2) . . . . ?
C14 C2 C7 C18 -0.6(3) . . . . ?
C15 C8 C9 C10 151.6(2) . . . . ?
C15 O12 C32 C0AA 107.1(6) . . . . ?
C17 C5 C6 N1 -171.6(2) . . . . ?
C17 C5 C6 C11 12.5(3) . . . . ?
C17 C5 C21 C29 1.2(4) . . . . ?
C18 C7 C10 N1 27.6(3) . . . . ?
C18 C7 C10 C9 144.7(2) . . . . ?
C18 C7 C10 C13 -90.6(3) . . . . ?
C18 C19 C28 C14 0.9(5) . . . . ?
C20 C4 C27 C26 -1.4(4) . . . . ?
C21 C5 C6 N1 11.6(3) . . . . ?
C21 C5 C6 C11 -164.3(2) . . . . ?
C21 C5 C17 C25 -0.9(4) . . . . ?
C23 C11 C13 C10 -128.5(2) . . . . ?
C24 C11 C13 C10 110.2(2) . . . . ?
C25 C22 C29 C21 -1.1(5) . . . . ?
C26 C30 C31 C20 -1.2(5) . . . . ?
C27 C4 C20 C31 0.7(4) . . . . ?
C27 C26 C30 C31 0.5(5) . . . . ?
C29 C22 C25 C17 1.4(5) . . . . ?
C30 C26 C27 C4 0.8(5) . . . . ?
C32 O12 C15 C8 -179.4(3) . . . . ?
C32 O12 C15 O16 3.6(5) . . . . ?

_olex2_date_sample_data_collection 2020-09-07
_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 2.017
_oxdiff_exptl_absorpt_empirical_full_min 0.447
