# Supplementary Information (SI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_ab_dgj_08scm_auto
_database_code_depnum_ccdc_archive 'CCDC 2355365'
loop_
_audit_author_name
_audit_author_address
'Shilpa Dangar'
;IISER KOLKATA
India
;
_audit_update_record             
;
2024-05-14 deposited with the CCDC.	2024-09-17 downloaded from the CCDC.
;
_audit_creation_date             2024-05-14
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C23 H25 N O)'
_chemical_formula_sum            'C46 H50 N2 O2'
_chemical_formula_weight         662.88
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O'
_chemical_oxdiff_usercomment     RT
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                   9.8359(2)
_cell_length_b                   13.2198(3)
_cell_length_c                   15.2566(2)
_cell_angle_alpha                85.4510(10)
_cell_angle_beta                 82.6730(10)
_cell_angle_gamma                69.423(2)
_cell_volume                     1840.79(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    22830
_cell_measurement_temperature    100.00(13)
_cell_measurement_theta_max      67.9200
_cell_measurement_theta_min      2.8890
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.557
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56525
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.73a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.196
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             712
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0463
_diffrn_reflns_av_unetI/netI     0.0290
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            35510
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.205
_diffrn_reflns_theta_min         2.922
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(13)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -52.00  26.00   0.50    0.70    --  -40.58  46.00   3.00  156
  2  ω   -107.00 -23.00   0.50    0.70    --  -40.58 -46.00-145.00  168
  3  ω    -26.00  52.00   0.50    0.70    --   40.58 -46.00-145.00  156
  4  ω   -149.00 -64.00   0.50    2.78    --  -82.50 -46.00-145.00  170
  5  ω    -52.00 -16.00   0.50    2.78    --  -82.50  46.00   3.00   72
  6  ω     79.00 163.00   0.50    2.78    --   96.35  46.00   3.00  168
  7  ω    -43.00  26.00   0.50    0.70    --  -40.58  38.00-180.00  138
  8  ω    -24.00  35.00   0.50    0.70    --  -40.58  12.00 120.00  118
  9  ω     23.00 107.00   0.50    0.70    --   40.58  46.00   3.00  168
 10  ω    -35.00  24.00   0.50    0.70    --   40.58 -12.00  60.00  118
 11  ω     18.00  78.00   0.50    0.70    --   40.58-104.00 -30.00  120
 12  ω    -35.00  24.00   0.50    0.70    --   40.58 -12.00  90.00  118
 13  ω     41.00 100.00   0.50    0.70    --   40.58-138.00   0.00  118
 14  ω      9.00  42.00   0.50    0.70    --   40.58  91.00  22.99   66
 15  ω    -29.00  31.00   0.50    0.70    --   40.58 -25.00 -30.00  120
 16  ω     41.00 100.00   0.50    0.70    --   40.58-138.00 -30.00  118
 17  ω     13.00  43.00   0.50    0.70    --   40.58  81.00-138.17   60
 18  ω    -35.00  24.00   0.50    0.70    --   40.58 -12.00  30.00  118
 19  ω     12.00  43.00   0.50    0.70    --   40.58  83.00 176.46   62
 20  ω     18.00  78.00   0.50    0.70    --   40.58-104.00 120.00  120
 21  ω    -47.00 -15.00   0.50    2.78    --  -82.50  42.00 -90.00   64
 22  ω    -47.00 -15.00   0.50    2.78    --  -82.50  42.00-150.00   64
 23  ω    -47.00 -15.00   0.50    2.78    --  -82.50  42.00  30.00   64
 24  ω    -47.00 -15.00   0.50    2.78    --  -82.50  42.00 120.00   64
 25  ω    -47.00 -15.00   0.50    2.78    --  -82.50  42.00-120.00   64
 26  ω    -47.00 -15.00   0.50    2.78    --  -82.50  42.00-180.00   64
 27  ω    -57.00 -16.00   0.50    2.78    --  -82.50  50.00  90.00   82
 28  ω    -47.00 -15.00   0.50    2.78    --  -82.50  42.00 -30.00   64
 29  ω   -101.00 -23.00   0.50    2.78    --  -82.50 145.00  30.00  156
 30  ω     23.00 106.00   0.50    2.78    --   96.35 -96.00 -30.00  166
 31  ω     29.00  83.00   0.50    2.78    --   96.35 -68.00-120.00  108
 32  ω     30.00  57.00   0.50    2.78    --   96.35 -50.00   0.00   54
 33  ω     83.00 164.00   0.50    2.78    --   96.35  33.00  60.00  162
 34  ω     28.00 105.00   0.50    2.78    --   96.35 -77.00 -60.00  154
 35  ω     28.00  68.00   0.50    2.78    --   96.35 -59.00  60.00   80
 36  ω     30.00  57.00   0.50    2.78    --   96.35 -50.00 120.00   54
 37  ω     28.00  68.00   0.50    2.78    --   96.35 -59.00-150.00   80
 38  ω     33.00 110.00   0.50    2.78    --   96.35-117.00   0.00  154
 39  ω     23.00 106.00   0.50    2.78    --   96.35 -96.00-120.00  166
 40  ω     29.00  83.00   0.50    2.78    --   96.35 -68.00 120.00  108
 41  ω     99.00 160.00   0.50    2.78    --   96.35 117.00-120.00  122
 42  ω     33.00 110.00   0.50    2.78    --   96.35-117.00-120.00  154
 43  ω     33.00 110.00   0.50    2.78    --   96.35-117.00  90.00  154
 44  ω     83.00 164.00   0.50    2.78    --   96.35  33.00  90.00  162
 45  ω     28.00 105.00   0.50    2.78    --   96.35 -77.00   0.00  154
 46  ω     44.00 127.00   0.50    2.78    --   96.35-145.00-120.00  166
 47  ω     30.00  57.00   0.50    2.78    --   96.35 -50.00-150.00   54
 48  ω     28.00  68.00   0.50    2.78    --   96.35 -59.00-120.00   80
 49  ω     75.00 165.00   0.50    2.78    --   96.35  59.00 150.00  180
 50  ω     28.00  68.00   0.50    2.78    --   96.35 -59.00  30.00   80
 51  ω     80.00 164.00   0.50    2.78    --   96.35  42.00 -60.00  168
 52  ω     81.00 167.00   0.50    2.78    --   96.35  25.00-150.00  172
 53  ω     33.00 110.00   0.50    2.78    --   96.35-117.00 -30.00  154
 54  ω     72.00 165.00   0.50    2.78    --   96.35  69.00 -37.67  186
 55  ω     30.00  57.00   0.50    2.78    --   96.35 -50.00 -30.00   54
 56  ω     81.00 167.00   0.50    2.78    --   96.35  25.00 -90.00  172
 57  ω     77.00 163.00   0.50    2.78    --   96.35  50.00 120.00  172
 58  ω     26.00 127.00   0.50    2.78    --   96.35 -87.00  90.00  202
 59  ω     29.00  83.00   0.50    2.78    --   96.35 -68.00 -30.00  108
 60  ω   -108.00 -17.00   0.50    0.70    --  -40.58 -64.00  90.00  182
 61  ω   -107.00 -21.00   0.50    0.70    --  -40.58 -50.00 150.00  172
 62  ω   -108.00 -17.00   0.50    0.70    --  -40.58 -64.00-150.00  182
 63  ω   -109.00 -14.00   0.50    0.70    --  -40.58 -77.00 120.00  190
 64  ω   -107.00 -21.00   0.50    0.70    --  -40.58 -50.00  30.00  172
 65  ω    -78.00   4.00   0.50    0.70    --  -40.58 104.00-150.00  164
 66  ω   -107.00 -21.00   0.50    0.70    --  -40.58 -50.00 120.00  172
 67  ω     18.00 108.00   0.50    0.70    --   40.58  64.00 -60.00  180
 68  ω     14.00 109.00   0.50    0.70    --   40.58  77.00-120.00  190
 69  ω     22.00 107.00   0.50    0.70    --   40.58  50.00  90.00  170
 70  ω     14.00 109.00   0.50    0.70    --   40.58  77.00   0.00  190
 71  ω     14.00 109.00   0.50    0.70    --   40.58  77.00 -30.00  190
 72  ω     14.00 109.00   0.50    0.70    --   40.58  77.00  30.00  190
 73  ω     18.00 108.00   0.50    0.70    --   40.58  64.00-180.00  180
 74  ω      7.00  35.00   0.50    0.70    --   40.58  94.00-106.13   56
 75  ω      9.00  43.00   0.50    0.70    --   40.58  90.00  49.37   68
 76  ω      8.00  42.00   0.50    0.70    --   40.58  92.00  96.68   68
 77  ω   -151.00 -63.00   0.50    2.78    --  -82.50 -77.00  90.00  176
 78  ω   -151.00 -55.00   0.50    2.78    --  -82.50 -77.00 -79.74  192
 79  ω   -151.00 -55.00   0.50    2.78    --  -82.50 -77.00-150.00  192
 80  ω   -151.00 -55.00   0.50    2.78    --  -82.50 -77.00  30.00  192
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0124885000
_diffrn_orient_matrix_UB_12      0.1158749000
_diffrn_orient_matrix_UB_13      0.0188822000
_diffrn_orient_matrix_UB_21      0.1485949000
_diffrn_orient_matrix_UB_22      -0.0166290000
_diffrn_orient_matrix_UB_23      -0.0547130000
_diffrn_orient_matrix_UB_31      -0.0779480000
_diffrn_orient_matrix_UB_32      0.0425694000
_diffrn_orient_matrix_UB_33      -0.0838403000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5712
_reflns_number_total             6683
_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 1.171.42.73a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.73a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.73a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.258
_refine_diff_density_min         -0.191
_refine_diff_density_rms         0.038
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     459
_refine_ls_number_reflns         6683
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0415
_refine_ls_restrained_S_all      1.057
_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)+(0.0587P)²+0.4151P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1112
_refine_ls_wR_factor_ref         0.1164
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C37(H37), C14(H14)
2.b Secondary CH2 refined with riding coordinates:
 C38(H38A,H38B), C15(H15A,H15B), C42(H42A,H42B), C41(H41A,H41B), C19(H19A,
 H19B), C18(H18A,H18B)
2.c Aromatic/amide H refined with riding coordinates:
 N003(H003), N004(H004), C4(H4), C5(H5), C8(H8), C6(H6), C7(H7), C27(H27),
 C31(H31), C28(H28), C29(H29), C30(H30)
2.d Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C23(H23A,H23B,H23C), C45(H45A,H45B,H45C), C46(H46A,H46B,
 H46C), C17(H17A,H17B,H17C), C22(H22A,H22B,H22C), C36(H36A,H36B,H36C), C40(H40A,
 H40B,H40C)
;
_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
O001 O 0.81728(10) 0.04707(7) 0.14948(6) 0.0330(2) Uani 1 1 d . . . . .
O002 O 0.29219(10) 0.11292(7) 0.21256(7) 0.0363(2) Uani 1 1 d . . . . .
N003 N 0.53849(12) 0.39246(9) 0.28886(7) 0.0309(3) Uani 1 1 d . . . . .
H003 H 0.520687 0.374240 0.344736 0.037 Uiso 1 1 calc R U . . .
N004 N 0.19943(12) 0.43710(10) 0.37812(8) 0.0330(3) Uani 1 1 d . . . . .
H004 H 0.182244 0.489658 0.337318 0.040 Uiso 1 1 calc R U . . .
C12 C 0.61442(13) 0.32096(11) 0.22288(9) 0.0280(3) Uani 1 1 d . . . . .
C24 C 0.25131(13) 0.28034(10) 0.28234(9) 0.0275(3) Uani 1 1 d . . . . .
C2 C 0.74950(13) 0.15701(11) 0.15221(9) 0.0286(3) Uani 1 1 d . . . . .
C1 C 0.67623(13) 0.20872(11) 0.22948(8) 0.0283(3) Uani 1 1 d . . . . .
C37 C 0.24519(13) 0.34313(10) 0.19500(8) 0.0273(3) Uani 1 1 d . . . . .
H37 H 0.289220 0.400270 0.197836 0.033 Uiso 1 1 calc R U . . .
C35 C 0.23396(13) 0.32852(11) 0.36332(9) 0.0295(3) Uani 1 1 d . . . . .
C11 C 0.61993(13) 0.38038(11) 0.14264(9) 0.0292(3) Uani 1 1 d . . . . .
C3 C 0.75858(13) 0.21356(11) 0.06992(9) 0.0296(3) Uani 1 1 d . . . . .
C14 C 0.66517(14) 0.14330(11) 0.31441(9) 0.0300(3) Uani 1 1 d . . . . .
H14 H 0.570586 0.180339 0.350476 0.036 Uiso 1 1 calc R U . . .
C43 C 0.09021(13) 0.39522(11) 0.16949(8) 0.0279(3) Uani 1 1 d . . . . .
C4 C 0.69336(14) 0.32428(11) 0.06635(9) 0.0302(3) Uani 1 1 d . . . . .
H4 H 0.698055 0.363238 0.011652 0.036 Uiso 1 1 calc R U . . .
C9 C 0.49528(14) 0.49679(11) 0.25292(9) 0.0319(3) Uani 1 1 d . . . . .
C10 C 0.54416(14) 0.49330(11) 0.16172(9) 0.0314(3) Uani 1 1 d . . . . .
C25 C 0.28028(14) 0.16947(11) 0.28651(9) 0.0309(3) Uani 1 1 d . . . . .
C44 C 0.03155(14) 0.49940(11) 0.14443(9) 0.0305(3) Uani 1 1 d . . . . .
C38 C 0.33529(14) 0.26315(11) 0.12439(9) 0.0319(3) Uani 1 1 d . . . . .
H38A H 0.329376 0.300127 0.065240 0.038 Uiso 1 1 calc R U . . .
H38B H 0.439018 0.234114 0.136041 0.038 Uiso 1 1 calc R U . . .
C15 C 0.66806(14) 0.03337(11) 0.28765(9) 0.0324(3) Uani 1 1 d . . . . .
H15A H 0.662142 -0.013066 0.341150 0.039 Uiso 1 1 calc R U . . .
H15B H 0.582940 0.043184 0.255309 0.039 Uiso 1 1 calc R U . . .
C42 C 0.01882(14) 0.31051(11) 0.16957(9) 0.0327(3) Uani 1 1 d . . . . .
H42A H -0.077863 0.344047 0.147186 0.039 Uiso 1 1 calc R U . . .
H42B H 0.003306 0.283107 0.230957 0.039 Uiso 1 1 calc R U . . .
C34 C 0.25619(14) 0.26905(12) 0.44384(9) 0.0356(3) Uani 1 1 d . . . . .
C5 C 0.51693(15) 0.59012(12) 0.11159(10) 0.0358(3) Uani 1 1 d . . . . .
H5 H 0.549178 0.589578 0.050166 0.043 Uiso 1 1 calc R U . . .
C16 C 0.80882(15) -0.02053(11) 0.22896(9) 0.0343(3) Uani 1 1 d . . . . .
C26 C 0.30212(15) 0.10603(12) 0.36637(11) 0.0380(3) Uani 1 1 d . . . . .
C13 C 0.83979(15) 0.15069(12) -0.01041(9) 0.0345(3) Uani 1 1 d . . . . .
H13A H 0.942312 0.113379 -0.000495 0.052 Uiso 1 1 calc R U . . .
H13B H 0.834209 0.200425 -0.062088 0.052 Uiso 1 1 calc R U . . .
H13C H 0.795619 0.097419 -0.020825 0.052 Uiso 1 1 calc R U . . .
C32 C 0.19639(15) 0.44942(14) 0.46815(10) 0.0396(4) Uani 1 1 d . . . . .
C20 C 0.79164(15) 0.13128(12) 0.36729(9) 0.0333(3) Uani 1 1 d . . . . .
C39 C 0.27495(15) 0.17150(12) 0.12698(10) 0.0356(3) Uani 1 1 d . . . . .
C8 C 0.41924(16) 0.59412(12) 0.29434(10) 0.0387(3) Uani 1 1 d . . . . .
H8 H 0.386243 0.595516 0.355679 0.046 Uiso 1 1 calc R U . . .
C21 C 0.77863(16) 0.17753(11) 0.44435(10) 0.0353(3) Uani 1 1 d . . . . .
C41 C 0.11301(15) 0.21555(12) 0.11180(10) 0.0365(3) Uani 1 1 d . . . . .
H41A H 0.073050 0.156130 0.123380 0.044 Uiso 1 1 calc R U . . .
H41B H 0.105060 0.239247 0.048870 0.044 Uiso 1 1 calc R U . . .
C23 C 0.63705(17) 0.24922(12) 0.49018(10) 0.0379(3) Uani 1 1 d . . . . .
H23A H 0.631136 0.228535 0.553293 0.057 Uiso 1 1 calc R U . . .
H23B H 0.555304 0.241240 0.464322 0.057 Uiso 1 1 calc R U . . .
H23C H 0.632324 0.324661 0.482834 0.057 Uiso 1 1 calc R U . . .
C6 C 0.44227(16) 0.68692(12) 0.15264(11) 0.0416(4) Uani 1 1 d . . . . .
H6 H 0.423837 0.753123 0.119052 0.050 Uiso 1 1 calc R U . . .
C45 C -0.11687(15) 0.54805(12) 0.11104(10) 0.0384(3) Uani 1 1 d . . . . .
H45A H -0.171769 0.616020 0.140375 0.058 Uiso 1 1 calc R U . . .
H45B H -0.170231 0.497498 0.124087 0.058 Uiso 1 1 calc R U . . .
H45C H -0.104896 0.562181 0.047008 0.058 Uiso 1 1 calc R U . . .
C19 C 0.93758(15) 0.06792(13) 0.31849(10) 0.0388(3) Uani 1 1 d . . . . .
H19A H 1.013561 0.049112 0.359708 0.047 Uiso 1 1 calc R U . . .
H19B H 0.962955 0.114566 0.269923 0.047 Uiso 1 1 calc R U . . .
C33 C 0.23456(16) 0.34708(15) 0.51090(10) 0.0425(4) Uani 1 1 d . . . . .
C18 C 0.93958(15) -0.03576(13) 0.27985(10) 0.0404(4) Uani 1 1 d . . . . .
H18A H 0.941511 -0.090172 0.328603 0.048 Uiso 1 1 calc R U . . .
H18B H 1.030499 -0.064721 0.239589 0.048 Uiso 1 1 calc R U . . .
C46 C 0.10529(16) 0.58169(12) 0.14508(11) 0.0409(4) Uani 1 1 d . . . . .
H46A H 0.096588 0.623835 0.088959 0.061 Uiso 1 1 calc R U . . .
H46B H 0.208768 0.544606 0.152735 0.061 Uiso 1 1 calc R U . . .
H46C H 0.058496 0.630194 0.193986 0.061 Uiso 1 1 calc R U . . .
C7 C 0.39372(17) 0.68840(12) 0.24285(11) 0.0430(4) Uani 1 1 d . . . . .
H7 H 0.341967 0.755788 0.269387 0.052 Uiso 1 1 calc R U . . .
C27 C 0.29188(15) 0.15726(13) 0.44385(10) 0.0400(4) Uani 1 1 d . . . . .
H27 H 0.309376 0.115764 0.497647 0.048 Uiso 1 1 calc R U . . .
C17 C 0.81312(18) -0.12586(12) 0.19392(11) 0.0436(4) Uani 1 1 d . . . . .
H17A H 0.725271 -0.113271 0.164590 0.065 Uiso 1 1 calc R U . . .
H17B H 0.816949 -0.178840 0.243113 0.065 Uiso 1 1 calc R U . . .
H17C H 0.899930 -0.153580 0.151416 0.065 Uiso 1 1 calc R U . . .
C22 C 0.91038(18) 0.16491(13) 0.49239(11) 0.0458(4) Uani 1 1 d . . . . .
H22A H 0.966889 0.206800 0.460204 0.069 Uiso 1 1 calc R U . . .
H22B H 0.971886 0.088422 0.495549 0.069 Uiso 1 1 calc R U . . .
H22C H 0.877226 0.191372 0.552365 0.069 Uiso 1 1 calc R U . . .
C36 C 0.33682(17) -0.01409(13) 0.36575(13) 0.0507(4) Uani 1 1 d . . . . .
H36A H 0.255012 -0.028903 0.345863 0.076 Uiso 1 1 calc R U . . .
H36B H 0.352858 -0.045460 0.425568 0.076 Uiso 1 1 calc R U . . .
H36C H 0.425218 -0.046228 0.325424 0.076 Uiso 1 1 calc R U . . .
C40 C 0.36312(18) 0.08624(14) 0.06129(12) 0.0503(4) Uani 1 1 d . . . . .
H40A H 0.465636 0.058810 0.073188 0.075 Uiso 1 1 calc R U . . .
H40B H 0.355871 0.118201 0.001118 0.075 Uiso 1 1 calc R U . . .
H40C H 0.324861 0.026587 0.067095 0.075 Uiso 1 1 calc R U . . .
C31 C 0.16455(18) 0.54412(16) 0.51296(12) 0.0523(4) Uani 1 1 d . . . . .
H31 H 0.136297 0.612832 0.482835 0.063 Uiso 1 1 calc R U . . .
C28 C 0.24640(19) 0.33964(19) 0.60196(11) 0.0587(5) Uani 1 1 d . . . . .
H28 H 0.274067 0.271354 0.632761 0.070 Uiso 1 1 calc R U . . .
C29 C 0.2169(2) 0.4339(2) 0.64619(12) 0.0708(7) Uani 1 1 d . . . . .
H29 H 0.225262 0.429570 0.707838 0.085 Uiso 1 1 calc R U . . .
C30 C 0.1755(2) 0.5345(2) 0.60255(13) 0.0666(6) Uani 1 1 d . . . . .
H30 H 0.154461 0.597696 0.634952 0.080 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
O001 C2 1.3711(16) . ?
O001 C16 1.4597(16) . ?
O002 C25 1.3726(17) . ?
O002 C39 1.4618(18) . ?
N003 H003 0.8800 . ?
N003 C12 1.3883(17) . ?
N003 C9 1.3825(18) . ?
N004 H004 0.8800 . ?
N004 C35 1.3842(18) . ?
N004 C32 1.3913(18) . ?
C12 C1 1.3926(19) . ?
C12 C11 1.4068(18) . ?
C24 C37 1.5092(18) . ?
C24 C35 1.3985(19) . ?
C24 C25 1.3892(18) . ?
C2 C1 1.3933(19) . ?
C2 C3 1.4187(18) . ?
C1 C14 1.5137(18) . ?
C37 H37 1.0000 . ?
C37 C43 1.5233(17) . ?
C37 C38 1.5305(18) . ?
C35 C34 1.4034(19) . ?
C11 C4 1.4043(19) . ?
C11 C10 1.4493(19) . ?
C3 C4 1.3759(19) . ?
C3 C13 1.5087(19) . ?
C14 H14 1.0000 . ?
C14 C15 1.5302(19) . ?
C14 C20 1.5232(19) . ?
C43 C44 1.3378(19) . ?
C43 C42 1.5165(18) . ?
C4 H4 0.9500 . ?
C9 C10 1.412(2) . ?
C9 C8 1.395(2) . ?
C10 C5 1.397(2) . ?
C25 C26 1.418(2) . ?
C44 C45 1.5106(18) . ?
C44 C46 1.506(2) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.5210(19) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.5224(18) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C41 1.5365(19) . ?
C34 C33 1.454(2) . ?
C34 C27 1.394(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.385(2) . ?
C16 C18 1.531(2) . ?
C16 C17 1.516(2) . ?
C26 C27 1.384(2) . ?
C26 C36 1.503(2) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C32 C33 1.401(2) . ?
C32 C31 1.392(2) . ?
C20 C21 1.339(2) . ?
C20 C19 1.5158(19) . ?
C39 C41 1.5332(19) . ?
C39 C40 1.516(2) . ?
C8 H8 0.9500 . ?
C8 C7 1.381(2) . ?
C21 C23 1.502(2) . ?
C21 C22 1.522(2) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C6 H6 0.9500 . ?
C6 C7 1.397(2) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C18 1.527(2) . ?
C33 C28 1.402(2) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C7 H7 0.9500 . ?
C27 H27 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C31 H31 0.9500 . ?
C31 C30 1.377(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.387(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.388(3) . ?
C30 H30 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 O001 C16 119.73(10) . . ?
C25 O002 C39 118.70(10) . . ?
C12 N003 H003 125.4 . . ?
C9 N003 H003 125.4 . . ?
C9 N003 C12 109.24(11) . . ?
C35 N004 H004 125.6 . . ?
C35 N004 C32 108.73(12) . . ?
C32 N004 H004 125.6 . . ?
N003 C12 C1 128.60(12) . . ?
N003 C12 C11 108.64(11) . . ?
C1 C12 C11 122.76(12) . . ?
C35 C24 C37 122.59(11) . . ?
C25 C24 C37 121.46(12) . . ?
C25 C24 C35 115.90(12) . . ?
O001 C2 C1 122.59(12) . . ?
O001 C2 C3 114.61(11) . . ?
C1 C2 C3 122.80(12) . . ?
C12 C1 C2 116.41(12) . . ?
C12 C1 C14 123.36(12) . . ?
C2 C1 C14 120.22(12) . . ?
C24 C37 H37 109.5 . . ?
C24 C37 C43 112.68(10) . . ?
C24 C37 C38 107.22(11) . . ?
C43 C37 H37 109.5 . . ?
C43 C37 C38 108.49(10) . . ?
C38 C37 H37 109.5 . . ?
N004 C35 C24 127.66(12) . . ?
N004 C35 C34 109.31(12) . . ?
C24 C35 C34 122.98(13) . . ?
C12 C11 C10 106.82(12) . . ?
C4 C11 C12 118.59(12) . . ?
C4 C11 C10 134.58(12) . . ?
C2 C3 C13 119.09(12) . . ?
C4 C3 C2 118.64(12) . . ?
C4 C3 C13 122.26(12) . . ?
C1 C14 H14 109.5 . . ?
C1 C14 C15 106.57(11) . . ?
C1 C14 C20 110.25(10) . . ?
C15 C14 H14 109.5 . . ?
C20 C14 H14 109.5 . . ?
C20 C14 C15 111.38(11) . . ?
C44 C43 C37 123.98(12) . . ?
C44 C43 C42 125.64(12) . . ?
C42 C43 C37 110.20(11) . . ?
C11 C4 H4 119.6 . . ?
C3 C4 C11 120.77(12) . . ?
C3 C4 H4 119.6 . . ?
N003 C9 C10 108.72(12) . . ?
N003 C9 C8 129.34(13) . . ?
C8 C9 C10 121.93(13) . . ?
C9 C10 C11 106.58(12) . . ?
C5 C10 C11 134.29(13) . . ?
C5 C10 C9 119.11(13) . . ?
O002 C25 C24 121.96(12) . . ?
O002 C25 C26 115.02(12) . . ?
C24 C25 C26 123.01(13) . . ?
C43 C44 C45 123.63(12) . . ?
C43 C44 C46 124.40(12) . . ?
C46 C44 C45 111.96(12) . . ?
C37 C38 H38A 110.0 . . ?
C37 C38 H38B 110.0 . . ?
H38A C38 H38B 108.4 . . ?
C39 C38 C37 108.58(11) . . ?
C39 C38 H38A 110.0 . . ?
C39 C38 H38B 110.0 . . ?
C14 C15 H15A 109.8 . . ?
C14 C15 H15B 109.8 . . ?
H15A C15 H15B 108.2 . . ?
C16 C15 C14 109.49(11) . . ?
C16 C15 H15A 109.8 . . ?
C16 C15 H15B 109.8 . . ?
C43 C42 H42A 109.3 . . ?
C43 C42 H42B 109.3 . . ?
C43 C42 C41 111.57(11) . . ?
H42A C42 H42B 108.0 . . ?
C41 C42 H42A 109.3 . . ?
C41 C42 H42B 109.3 . . ?
C35 C34 C33 106.20(13) . . ?
C27 C34 C35 118.70(14) . . ?
C27 C34 C33 135.10(14) . . ?
C10 C5 H5 120.4 . . ?
C6 C5 C10 119.10(14) . . ?
C6 C5 H5 120.4 . . ?
O001 C16 C15 109.99(11) . . ?
O001 C16 C18 109.13(11) . . ?
O001 C16 C17 104.03(11) . . ?
C15 C16 C18 109.27(12) . . ?
C17 C16 C15 112.18(12) . . ?
C17 C16 C18 112.10(12) . . ?
C25 C26 C36 120.22(15) . . ?
C27 C26 C25 118.45(13) . . ?
C27 C26 C36 121.33(14) . . ?
C3 C13 H13A 109.5 . . ?
C3 C13 H13B 109.5 . . ?
C3 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N004 C32 C33 108.69(13) . . ?
N004 C32 C31 128.62(16) . . ?
C31 C32 C33 122.69(15) . . ?
C21 C20 C14 124.81(13) . . ?
C21 C20 C19 123.21(13) . . ?
C19 C20 C14 111.79(12) . . ?
O002 C39 C38 109.79(11) . . ?
O002 C39 C41 109.58(11) . . ?
O002 C39 C40 103.68(12) . . ?
C38 C39 C41 110.61(12) . . ?
C40 C39 C38 111.64(12) . . ?
C40 C39 C41 111.32(12) . . ?
C9 C8 H8 121.2 . . ?
C7 C8 C9 117.53(15) . . ?
C7 C8 H8 121.2 . . ?
C20 C21 C23 124.53(13) . . ?
C20 C21 C22 122.08(14) . . ?
C23 C21 C22 113.35(13) . . ?
C42 C41 H41A 108.6 . . ?
C42 C41 H41B 108.6 . . ?
C39 C41 C42 114.48(11) . . ?
C39 C41 H41A 108.6 . . ?
C39 C41 H41B 108.6 . . ?
H41A C41 H41B 107.6 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C5 C6 H6 119.6 . . ?
C5 C6 C7 120.82(14) . . ?
C7 C6 H6 119.6 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C20 C19 H19A 108.8 . . ?
C20 C19 H19B 108.8 . . ?
C20 C19 C18 113.63(12) . . ?
H19A C19 H19B 107.7 . . ?
C18 C19 H19A 108.8 . . ?
C18 C19 H19B 108.8 . . ?
C32 C33 C34 107.02(13) . . ?
C32 C33 C28 118.49(17) . . ?
C28 C33 C34 134.48(18) . . ?
C16 C18 H18A 108.8 . . ?
C16 C18 H18B 108.8 . . ?
C19 C18 C16 113.88(12) . . ?
C19 C18 H18A 108.8 . . ?
C19 C18 H18B 108.8 . . ?
H18A C18 H18B 107.7 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C8 C7 C6 121.51(15) . . ?
C8 C7 H7 119.2 . . ?
C6 C7 H7 119.2 . . ?
C34 C27 H27 119.6 . . ?
C26 C27 C34 120.74(13) . . ?
C26 C27 H27 119.6 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C26 C36 H36A 109.5 . . ?
C26 C36 H36B 109.5 . . ?
C26 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C32 C31 H31 121.2 . . ?
C30 C31 C32 117.6(2) . . ?
C30 C31 H31 121.2 . . ?
C33 C28 H28 120.7 . . ?
C29 C28 C33 118.7(2) . . ?
C29 C28 H28 120.7 . . ?
C28 C29 H29 119.2 . . ?
C28 C29 C30 121.57(18) . . ?
C30 C29 H29 119.2 . . ?
C31 C30 C29 120.97(19) . . ?
C31 C30 H30 119.5 . . ?
C29 C30 H30 119.5 . . ?

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
O001 C2 C1 C12 179.00(11) . . . . ?
O001 C2 C1 C14 -1.77(18) . . . . ?
O001 C2 C3 C4 179.88(10) . . . . ?
O001 C2 C3 C13 -0.46(17) . . . . ?
O001 C16 C18 C19 66.84(15) . . . . ?
O002 C25 C26 C27 180.00(12) . . . . ?
O002 C25 C26 C36 0.52(18) . . . . ?
O002 C39 C41 C42 71.81(15) . . . . ?
N003 C12 C1 C2 -178.69(11) . . . . ?
N003 C12 C1 C14 2.1(2) . . . . ?
N003 C12 C11 C4 179.37(10) . . . . ?
N003 C12 C11 C10 0.36(13) . . . . ?
N003 C9 C10 C11 0.30(14) . . . . ?
N003 C9 C10 C5 -178.08(11) . . . . ?
N003 C9 C8 C7 177.99(13) . . . . ?
N004 C35 C34 C33 -0.42(14) . . . . ?
N004 C35 C34 C27 179.81(11) . . . . ?
N004 C32 C33 C34 -2.34(15) . . . . ?
N004 C32 C33 C28 176.55(12) . . . . ?
N004 C32 C31 C30 -177.03(14) . . . . ?
C12 N003 C9 C10 -0.08(14) . . . . ?
C12 N003 C9 C8 -178.68(13) . . . . ?
C12 C1 C14 C15 150.05(12) . . . . ?
C12 C1 C14 C20 -88.93(15) . . . . ?
C12 C11 C4 C3 0.00(18) . . . . ?
C12 C11 C10 C9 -0.41(14) . . . . ?
C12 C11 C10 C5 177.62(14) . . . . ?
C24 C37 C43 C44 129.61(13) . . . . ?
C24 C37 C43 C42 -54.98(14) . . . . ?
C24 C37 C38 C39 56.22(13) . . . . ?
C24 C35 C34 C33 177.30(12) . . . . ?
C24 C35 C34 C27 -2.47(19) . . . . ?
C24 C25 C26 C27 1.0(2) . . . . ?
C24 C25 C26 C36 -178.45(12) . . . . ?
C2 O001 C16 C15 28.45(16) . . . . ?
C2 O001 C16 C18 -91.42(13) . . . . ?
C2 O001 C16 C17 148.77(11) . . . . ?
C2 C1 C14 C15 -29.12(15) . . . . ?
C2 C1 C14 C20 91.90(14) . . . . ?
C2 C3 C4 C11 0.34(18) . . . . ?
C1 C12 C11 C4 -1.30(18) . . . . ?
C1 C12 C11 C10 179.69(11) . . . . ?
C1 C2 C3 C4 0.58(19) . . . . ?
C1 C2 C3 C13 -179.75(11) . . . . ?
C1 C14 C15 C16 58.82(13) . . . . ?
C1 C14 C20 C21 111.34(15) . . . . ?
C1 C14 C20 C19 -63.78(15) . . . . ?
C37 C24 C35 N004 4.9(2) . . . . ?
C37 C24 C35 C34 -172.37(11) . . . . ?
C37 C24 C25 O002 -5.77(18) . . . . ?
C37 C24 C25 C26 173.14(11) . . . . ?
C37 C43 C44 C45 174.03(12) . . . . ?
C37 C43 C44 C46 -5.3(2) . . . . ?
C37 C43 C42 C41 -53.40(15) . . . . ?
C37 C38 C39 O002 -63.12(13) . . . . ?
C37 C38 C39 C41 57.93(15) . . . . ?
C37 C38 C39 C40 -177.53(12) . . . . ?
C35 N004 C32 C33 2.12(15) . . . . ?
C35 N004 C32 C31 -178.96(14) . . . . ?
C35 C24 C37 C43 -86.75(14) . . . . ?
C35 C24 C37 C38 153.95(11) . . . . ?
C35 C24 C25 O002 176.55(11) . . . . ?
C35 C24 C25 C26 -4.54(18) . . . . ?
C35 C34 C33 C32 1.69(15) . . . . ?
C35 C34 C33 C28 -176.95(16) . . . . ?
C35 C34 C27 C26 -1.4(2) . . . . ?
C11 C12 C1 C2 2.12(18) . . . . ?
C11 C12 C1 C14 -177.08(11) . . . . ?
C11 C10 C5 C6 -178.06(14) . . . . ?
C3 C2 C1 C12 -1.76(18) . . . . ?
C3 C2 C1 C14 177.47(11) . . . . ?
C14 C15 C16 O001 -60.07(14) . . . . ?
C14 C15 C16 C18 59.71(14) . . . . ?
C14 C15 C16 C17 -175.34(11) . . . . ?
C14 C20 C21 C23 -0.5(2) . . . . ?
C14 C20 C21 C22 -178.09(13) . . . . ?
C14 C20 C19 C18 -46.92(16) . . . . ?
C43 C37 C38 C39 -65.74(14) . . . . ?
C43 C42 C41 C39 46.91(17) . . . . ?
C4 C11 C10 C9 -179.19(13) . . . . ?
C4 C11 C10 C5 -1.2(3) . . . . ?
C9 N003 C12 C1 -179.46(12) . . . . ?
C9 N003 C12 C11 -0.18(13) . . . . ?
C9 C10 C5 C6 -0.22(19) . . . . ?
C9 C8 C7 C6 -0.2(2) . . . . ?
C10 C11 C4 C3 178.67(13) . . . . ?
C10 C9 C8 C7 -0.4(2) . . . . ?
C10 C5 C6 C7 -0.4(2) . . . . ?
C25 O002 C39 C38 33.96(15) . . . . ?
C25 O002 C39 C41 -87.71(13) . . . . ?
C25 O002 C39 C40 153.36(11) . . . . ?
C25 C24 C37 C43 95.73(14) . . . . ?
C25 C24 C37 C38 -23.57(15) . . . . ?
C25 C24 C35 N004 -177.43(12) . . . . ?
C25 C24 C35 C34 5.28(18) . . . . ?
C25 C26 C27 C34 2.1(2) . . . . ?
C44 C43 C42 C41 121.92(14) . . . . ?
C38 C37 C43 C44 -111.83(14) . . . . ?
C38 C37 C43 C42 63.58(13) . . . . ?
C38 C39 C41 C42 -49.36(17) . . . . ?
C15 C14 C20 C21 -130.56(14) . . . . ?
C15 C14 C20 C19 54.31(14) . . . . ?
C15 C16 C18 C19 -53.46(15) . . . . ?
C42 C43 C44 C45 -0.7(2) . . . . ?
C42 C43 C44 C46 -179.99(13) . . . . ?
C34 C33 C28 C29 179.84(16) . . . . ?
C5 C6 C7 C8 0.6(2) . . . . ?
C16 O001 C2 C1 2.55(17) . . . . ?
C16 O001 C2 C3 -176.74(11) . . . . ?
C13 C3 C4 C11 -179.31(11) . . . . ?
C32 N004 C35 C24 -178.61(12) . . . . ?
C32 N004 C35 C34 -1.03(14) . . . . ?
C32 C33 C28 C29 1.3(2) . . . . ?
C32 C31 C30 C29 0.0(2) . . . . ?
C20 C14 C15 C16 -61.47(14) . . . . ?
C20 C19 C18 C16 47.50(17) . . . . ?
C39 O002 C25 C24 0.51(17) . . . . ?
C39 O002 C25 C26 -178.48(11) . . . . ?
C8 C9 C10 C11 179.02(12) . . . . ?
C8 C9 C10 C5 0.64(19) . . . . ?
C21 C20 C19 C18 137.86(14) . . . . ?
C19 C20 C21 C23 174.09(13) . . . . ?
C19 C20 C21 C22 -3.5(2) . . . . ?
C33 C34 C27 C26 178.92(14) . . . . ?
C33 C32 C31 C30 1.8(2) . . . . ?
C33 C28 C29 C30 0.4(3) . . . . ?
C27 C34 C33 C32 -178.59(15) . . . . ?
C27 C34 C33 C28 2.8(3) . . . . ?
C17 C16 C18 C19 -178.46(12) . . . . ?
C36 C26 C27 C34 -178.45(13) . . . . ?
C40 C39 C41 C42 -174.09(13) . . . . ?
C31 C32 C33 C34 178.66(13) . . . . ?
C31 C32 C33 C28 -2.4(2) . . . . ?
C28 C29 C30 C31 -1.1(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 1.439
_oxdiff_exptl_absorpt_empirical_full_min 0.746
