# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2020

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

data_exp_1230
_database_code_depnum_ccdc_archive 'CCDC 2045084'
loop_
_audit_author_name
_audit_author_address
'Zhengshuai Xu'
;East China Normal University
China
;
_audit_update_record             
;
2020-11-18 deposited with the CCDC.	2020-12-30 downloaded from the CCDC.
;
_audit_creation_date             2020-06-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '3(C17 H15 N O)'
_chemical_formula_sum            'C51 H45 N3 O3'
_chemical_formula_weight         747.90
_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      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   6.9249(6)
_cell_length_b                   12.8912(10)
_cell_length_c                   13.3715(12)
_cell_angle_alpha                117.162(8)
_cell_angle_beta                 100.783(7)
_cell_angle_gamma                96.082(7)
_cell_volume                     1017.97(17)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    3845
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      69.1700
_cell_measurement_theta_min      3.8190
_shelx_estimated_absorpt_T_max   0.932
_shelx_estimated_absorpt_T_min   0.789
_exptl_absorpt_coefficient_mu    0.594
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.15446
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.32a (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.220
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             396
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1349
_diffrn_reflns_av_unetI/netI     0.1467
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            20397
_diffrn_reflns_point_group_measured_fraction_full 0.907
_diffrn_reflns_point_group_measured_fraction_max 0.907
_diffrn_reflns_theta_full        67.076
_diffrn_reflns_theta_max         67.076
_diffrn_reflns_theta_min         3.855
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -27.00  22.00   1.00    1.00    --    0.00 -57.00 150.00   49
  2  ω     33.00  89.00   1.00    1.00    --    0.00  38.00  90.00   56
  3  ω    -19.00  20.00   1.00    1.00    --    0.00  38.00 -90.00   39
  4  ω    -29.00  31.00   1.00    1.00    --    0.00  82.00-180.00   60
  5  ω     49.00  76.00   1.00    1.00    --    0.00  38.00  30.00   27
  6  ω    -19.00  26.00   1.00    1.00    --    0.00  38.00  30.00   45
  7  ω    -12.00  17.00   1.00    1.00    --    0.00  38.00  90.00   29
  8  ω    -71.00 -25.00   1.00    1.00    --    0.00 -77.00   0.00   46
  9  ω    -12.00  23.00   1.00    1.00    --    0.00 -57.00  90.00   35
 10  ω     43.00  88.00   1.00    1.00    --    0.00  82.00-180.00   45
 11  ω    -61.00 -27.00   1.00    1.00    --    0.00 -57.00  90.00   34
 12  ω    -18.00  33.00   1.00    1.00    --    0.00  38.00 150.00   51
 13  ω     42.00  86.00   1.00    1.00    --    0.00  38.00 -90.00   44
 14  ω     -6.00  29.00   1.00    1.00    --    0.00 -77.00   0.00   35
 15  ω     40.00  80.00   1.00    1.00    --    0.00  38.00 150.00   40
 16  ω     64.00  95.00   1.00    1.00    --   95.80  82.00 150.00   31
 17  ω     39.00 128.00   1.00    1.00    --   95.80 -82.00 150.00   89
 18  ω    143.00 169.00   1.00    1.00    --   95.80  72.00  92.70   26
 19  ω    132.00 177.00   1.00    1.00    --   95.80  64.00-112.18   45
 20  ω     71.00  99.00   1.00    1.00    --   95.80  64.00-112.18   28
 21  ω     68.00 103.00   1.00    1.00    --   95.80  72.00  92.70   35
 22  ω     65.00  92.00   1.00    1.00    --   95.80  77.00 -38.34   27
 23  ω     65.00  91.00   1.00    1.00    --   95.80  77.00   0.00   26
 24  ω     72.00  99.00   1.00    1.00    --   95.80  61.00 -90.00   27
 25  ω    114.00 140.00   1.00    1.00    --   95.80  61.00 -90.00   26
 26  ω     71.00  98.00   1.00    1.00    --   95.80  61.00 150.00   27
 27  ω      8.00  42.00   1.00    1.00    --   95.80 -82.00  90.00   34
 28  ω     50.00 127.00   1.00    1.00    --   95.80 -82.00  90.00   77
 29  ω     89.00 124.00   1.00    1.00    --   95.80 -82.00   0.00   35
 30  ω     65.00 130.00   1.00    1.00    --   95.80  77.00  60.00   65
 31  ω    114.00 140.00   1.00    1.00    --   95.80  82.00-180.00   26
 32  ω    121.00 180.00   1.00    1.00    --   95.80  79.00-157.69   59
 33  ω     64.00  90.00   1.00    1.00    --   95.80  82.00-180.00   26
 34  ω     75.00 155.00   1.00    1.00    --   95.80  61.00  60.00   80
 35  ω     64.00  91.00   1.00    1.00    --   95.80  79.00-157.69   27
 36  ω     68.00 131.00   1.00    1.00    --   95.80  68.00 -58.43   63
 37  ω    104.00 184.00   1.00    1.00    --   95.80  77.00-120.00   80
 38  ω     66.00  92.00   1.00    1.00    --   95.80  77.00-120.00   26
 39  ω     65.00  91.00   1.00    1.00    --   95.80  77.00 150.00   26
 40  ω     75.00 182.00   1.00    1.00    --   95.80  45.00 150.00  107
 41  ω      6.00 115.00   1.00    1.00    --   95.80 -61.00 -60.00  109
 42  ω     72.00 185.00   1.00    1.00    --   95.80  61.00  30.00  113
 43  ω     66.00  91.00   1.00    1.00    --   95.80  77.00 120.00   25
 44  ω     65.00 100.00   1.00    1.00    --   95.80  77.00-180.00   35
 45  ω     64.00  89.00   1.00    1.00    --   95.80  82.00 -90.00   25
 46  ω     76.00 183.00   1.00    1.00    --   95.80  45.00-180.00  107
 47  ω     75.00 124.00   1.00    1.00    --   95.80  45.00-120.00   49
 48  ω     71.00  98.00   1.00    1.00    --   95.80  61.00-150.00   27
 49  ω     65.00  91.00   1.00    1.00    --   95.80  77.00 -90.00   26
 50  ω     64.00  90.00   1.00    1.00    --   95.80  82.00  30.00   26
 51  ω     63.00  89.00   1.00    1.00    --   95.80  82.00 120.00   26
 52  ω     63.00  89.00   1.00    1.00    --   95.80  82.00  90.00   26
 53  ω    130.00 156.00   1.00    1.00    --   95.80  80.00 -20.40   26
 54  ω     77.00 104.00   1.00    1.00    --   95.80  45.00 -60.00   27
 55  ω    142.00 169.00   1.00    1.00    --   95.80  45.00 -60.00   27
 56  ω     76.00 118.00   1.00    1.00    --   95.80  45.00 120.00   42
 57  ω     64.00  89.00   1.00    1.00    --   95.80  82.00  60.00   25
 58  ω    111.00 185.00   1.00    1.00    --   95.80  82.00 -60.00   74
 59  ω     63.00  89.00   1.00    1.00    --   95.80  82.00 -60.00   26
 60  ω     13.00  86.00   1.00    1.00    --   95.80 -77.00-120.00   73
 61  ω     72.00 109.00   1.00    1.00    --   95.80  61.00   0.00   37
 62  ω     71.00  98.00   1.00    1.00    --   95.80  61.00-120.00   27
 63  ω     12.00 127.00   1.00    1.00    --   95.80 -82.00 -60.00  115
 64  ω     65.00  91.00   1.00    1.00    --   95.80  80.00 -20.40   26
 65  ω     66.00  91.00   1.00    1.00    --   95.80  77.00 -30.00   25
 66  ω    117.00 185.00   1.00    1.00    --   95.80  77.00 -38.34   68
 67  ω     66.00  92.00   1.00    1.00    --   95.80  75.00  24.26   26
 68  ω     73.00 108.00   1.00    1.00    --   95.80  56.00 -18.39   35
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0116037000
_diffrn_orient_matrix_UB_12      -0.0197491000
_diffrn_orient_matrix_UB_13      -0.1238152000
_diffrn_orient_matrix_UB_21      0.0561583000
_diffrn_orient_matrix_UB_22      0.1361780000
_diffrn_orient_matrix_UB_23      0.0487922000
_diffrn_orient_matrix_UB_31      0.2249013000
_diffrn_orient_matrix_UB_32      -0.0039180000
_diffrn_orient_matrix_UB_33      0.0183259000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.828
_reflns_Friedel_fraction_full    0.822
_reflns_Friedel_fraction_max     0.822
_reflns_number_gt                4793
_reflns_number_total             6620
_reflns_odcompleteness_completeness 99.45
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.331
_refine_diff_density_min         -0.310
_refine_diff_density_rms         0.061
_refine_ls_abs_structure_details 
;
 Flack x determined using 1376 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.3(6)
_refine_ls_extinction_coef       0.0050(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     518
_refine_ls_number_reflns         6620
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.1048
_refine_ls_R_factor_gt           0.0766
_refine_ls_restrained_S_all      1.021
_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)+(0.0978P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1849
_refine_ls_wR_factor_ref         0.2083
_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 Aromatic/amide H refined with riding coordinates:
 N2(H2), N1(H1), N3(H3), C23(H23), C26(H26), C47(H47), C5(H5), C28(H28),
 C48(H48), C1(H1A), C27(H27), C19(H19), C12(H12), C45(H45), C22(H22), C25(H25),
 C15(H15), C3(H3A), C21(H21), C4(H4), C46(H46), C13(H13), C20(H20), C2(H2A),
 C36(H36), C14(H14), C40(H40), C39(H39), C38(H38), C37(H37)
2.b X=CH2 refined with riding coordinates:
 C16(H16A,H16B), C33(H33A,H33B), C50(H50A,H50B)
2.c Idealised Me refined as rotating group:
 C34(H34A,H34B,H34C), C51(H51A,H51B,H51C), C17(H17A,H17B,H17C)
;
_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
O2 O 1.0370(7) 0.4234(4) 0.7691(4) 0.0332(11) Uani 1 1 d . . . . .
O3 O 1.1834(8) -0.1780(5) 0.6432(5) 0.0488(14) Uani 1 1 d . . . . .
N2 N 0.4677(8) 0.4649(4) 0.7864(4) 0.0259(12) Uani 1 1 d . . . . .
H2 H 0.361089 0.493420 0.785012 0.031 Uiso 1 1 calc R . . . .
O1 O 0.4606(8) -0.0528(5) 0.1723(5) 0.0431(13) Uani 1 1 d . . . . .
N1 N -0.1441(8) -0.0781(5) 0.1230(5) 0.0298(13) Uani 1 1 d . . . . .
H1 H -0.268090 -0.114884 0.089237 0.036 Uiso 1 1 calc R . . . .
N3 N 0.6027(9) -0.2050(4) 0.6645(4) 0.0294(12) Uani 1 1 d . . . . .
H3 H 0.506502 -0.205799 0.696737 0.035 Uiso 1 1 calc R . . . .
C29 C 0.4957(10) 0.3800(5) 0.6862(5) 0.0238(13) Uani 1 1 d . . . . .
C24 C 0.6871(9) 0.3589(5) 0.6767(5) 0.0214(12) Uani 1 1 d . . . . .
C49 C 0.7067(10) -0.0984(5) 0.6803(5) 0.0269(14) Uani 1 1 d . . . . .
C30 C 0.6200(10) 0.5083(5) 0.8975(5) 0.0266(14) Uani 1 1 d . . . . .
C23 C 0.7833(11) 0.3942(6) 0.9934(6) 0.0318(15) Uani 1 1 d . . . . .
H23 H 0.908979 0.437902 1.004919 0.038 Uiso 1 1 calc R . . . .
C10 C 0.1728(11) -0.0729(5) 0.2389(6) 0.0290(14) Uani 1 1 d . . . . .
C44 C 0.9038(10) -0.0873(6) 0.6689(6) 0.0282(14) Uani 1 1 d . . . . .
C6 C 0.0122(10) 0.1297(5) 0.1761(5) 0.0283(14) Uani 1 1 d . . . . .
C7 C -0.0393(10) -0.0046(5) 0.0830(5) 0.0289(15) Uani 1 1 d . . . . .
C32 C 0.8636(10) 0.4362(6) 0.7747(5) 0.0264(14) Uani 1 1 d . . . . .
C26 C 0.5483(11) 0.2089(6) 0.4739(6) 0.0357(17) Uani 1 1 d . . . . .
H26 H 0.564344 0.152594 0.403063 0.043 Uiso 1 1 calc R . . . .
C31 C 0.8241(10) 0.5331(5) 0.8784(6) 0.0307(15) Uani 1 1 d . . . . .
C8 C 0.1540(10) -0.0473(6) 0.0631(5) 0.0302(15) Uani 1 1 d . . . . .
C35 C 0.5923(12) -0.3492(5) 0.4621(6) 0.0348(17) Uani 1 1 d . . . . .
C11 C -0.0357(11) -0.0860(5) 0.2174(5) 0.0280(14) Uani 1 1 d . . . . .
C18 C 0.6106(10) 0.4125(5) 0.9366(5) 0.0272(14) Uani 1 1 d . . . . .
C47 C 0.7207(11) 0.1072(6) 0.7300(6) 0.0355(16) Uani 1 1 d . . . . .
H47 H 0.660409 0.172513 0.751671 0.043 Uiso 1 1 calc R . . . .
C41 C 0.6594(11) -0.3161(6) 0.5923(6) 0.0306(15) Uani 1 1 d . . . . .
C5 C 0.1858(11) 0.2065(6) 0.1917(6) 0.0343(16) Uani 1 1 d . . . . .
H5 H 0.277553 0.176854 0.148969 0.041 Uiso 1 1 calc R . . . .
C9 C 0.2800(11) -0.0555(6) 0.1619(6) 0.0311(15) Uani 1 1 d . . . . .
C28 C 0.3305(10) 0.3130(5) 0.5881(5) 0.0283(14) Uani 1 1 d . . . . .
H28 H 0.201783 0.325049 0.593029 0.034 Uiso 1 1 calc R . . . .
C48 C 0.6165(11) -0.0004(6) 0.7118(5) 0.0310(15) Uani 1 1 d . . . . .
H48 H 0.486479 -0.007264 0.720662 0.037 Uiso 1 1 calc R . . . .
C1 C -0.1240(11) 0.1756(6) 0.2414(6) 0.0343(16) Uani 1 1 d . . . . .
H1A H -0.239799 0.124750 0.232109 0.041 Uiso 1 1 calc R . . . .
C27 C 0.3585(12) 0.2296(6) 0.4847(6) 0.0361(17) Uani 1 1 d . . . . .
H27 H 0.247606 0.186076 0.420456 0.043 Uiso 1 1 calc R . . . .
C19 C 0.4263(11) 0.3451(6) 0.9194(6) 0.0314(15) Uani 1 1 d . . . . .
H19 H 0.309485 0.354606 0.880254 0.038 Uiso 1 1 calc R . . . .
C12 C -0.1379(12) -0.1120(6) 0.2868(6) 0.0352(16) Uani 1 1 d . . . . .
H12 H -0.277670 -0.125134 0.269723 0.042 Uiso 1 1 calc R . . . .
C45 C 1.0061(12) 0.0236(6) 0.6872(6) 0.0373(16) Uani 1 1 d . . . . .
H45 H 1.136682 0.032034 0.679328 0.045 Uiso 1 1 calc R . . . .
C22 C 0.7707(12) 0.3114(6) 1.0334(6) 0.0378(17) Uani 1 1 d . . . . .
H22 H 0.887321 0.299940 1.070661 0.045 Uiso 1 1 calc R . . . .
C25 C 0.7132(11) 0.2728(6) 0.5697(6) 0.0313(15) Uani 1 1 d . . . . .
H25 H 0.840850 0.259284 0.563718 0.038 Uiso 1 1 calc R . . . .
C15 C 0.2802(12) -0.0804(6) 0.3365(6) 0.0365(16) Uani 1 1 d . . . . .
H15 H 0.419539 -0.070886 0.352839 0.044 Uiso 1 1 calc R . . . .
C34 C 0.5680(11) 0.6196(6) 0.9884(6) 0.0338(16) Uani 1 1 d . . . . .
H34A H 0.579031 0.681080 0.966858 0.051 Uiso 1 1 calc GR . . . .
H34B H 0.659696 0.647499 1.063402 0.051 Uiso 1 1 calc GR . . . .
H34C H 0.432730 0.599936 0.992000 0.051 Uiso 1 1 calc GR . . . .
C3 C 0.0868(12) 0.3738(6) 0.3352(6) 0.0397(18) Uani 1 1 d . . . . .
H3A H 0.111743 0.455103 0.387441 0.048 Uiso 1 1 calc R . . . .
C21 C 0.5870(12) 0.2475(6) 1.0176(6) 0.0393(17) Uani 1 1 d . . . . .
H21 H 0.578925 0.193555 1.045719 0.047 Uiso 1 1 calc R . . . .
C4 C 0.2223(12) 0.3278(6) 0.2713(6) 0.0412(18) Uani 1 1 d . . . . .
H4 H 0.339129 0.378598 0.281668 0.049 Uiso 1 1 calc R . . . .
C42 C 0.8841(12) -0.2982(6) 0.6317(7) 0.0371(17) Uani 1 1 d . . . . .
C46 C 0.9143(12) 0.1184(6) 0.7162(6) 0.0404(18) Uani 1 1 d . . . . .
H46 H 0.981640 0.190466 0.726778 0.048 Uiso 1 1 calc R . . . .
C43 C 1.0055(11) -0.1857(6) 0.6463(6) 0.0354(16) Uani 1 1 d . . . . .
C51 C 0.5450(11) -0.4158(6) 0.6061(6) 0.0334(16) Uani 1 1 d . . . . .
H51A H 0.581812 -0.396616 0.686406 0.050 Uiso 1 1 calc GR . . . .
H51B H 0.579131 -0.490131 0.559215 0.050 Uiso 1 1 calc GR . . . .
H51C H 0.402591 -0.422932 0.581146 0.050 Uiso 1 1 calc GR . . . .
C13 C -0.0292(13) -0.1181(6) 0.3811(6) 0.0429(19) Uani 1 1 d . . . . .
H13 H -0.097328 -0.133689 0.428207 0.051 Uiso 1 1 calc R . . . .
C20 C 0.4128(12) 0.2620(6) 0.9603(6) 0.0377(17) Uani 1 1 d . . . . .
H20 H 0.288012 0.217427 0.948882 0.045 Uiso 1 1 calc R . . . .
C2 C -0.0865(12) 0.2979(6) 0.3208(6) 0.0370(17) Uani 1 1 d . . . . .
H2A H -0.177546 0.328278 0.363849 0.044 Uiso 1 1 calc R . . . .
C17 C -0.1830(12) -0.0225(6) -0.0285(6) 0.0367(17) Uani 1 1 d . . . . .
H17A H -0.206684 -0.104127 -0.088509 0.055 Uiso 1 1 calc GR . . . .
H17B H -0.123902 0.029118 -0.053730 0.055 Uiso 1 1 calc GR . . . .
H17C H -0.308436 -0.003584 -0.013215 0.055 Uiso 1 1 calc GR . . . .
C16 C 0.2125(12) -0.0763(6) -0.0326(6) 0.0404(18) Uani 1 1 d . . . . .
H16A H 0.332426 -0.101947 -0.038844 0.049 Uiso 1 1 calc R . . . .
H16B H 0.133944 -0.071166 -0.094040 0.049 Uiso 1 1 calc R . . . .
C36 C 0.4077(15) -0.3338(6) 0.4189(6) 0.049(2) Uani 1 1 d . . . . .
H36 H 0.330146 -0.297822 0.469598 0.059 Uiso 1 1 calc R . . . .
C33 C 0.9611(12) 0.6333(6) 0.9426(7) 0.0418(18) Uani 1 1 d . . . . .
H33A H 1.080850 0.642574 0.922566 0.050 Uiso 1 1 calc R . . . .
H33B H 0.938241 0.694910 1.007984 0.050 Uiso 1 1 calc R . . . .
C14 C 0.1777(13) -0.1017(7) 0.4071(7) 0.0433(19) Uani 1 1 d . . . . .
H14 H 0.248012 -0.104917 0.471703 0.052 Uiso 1 1 calc R . . . .
C40 C 0.7058(16) -0.4031(7) 0.3856(7) 0.057(3) Uani 1 1 d . . . . .
H40 H 0.829923 -0.416034 0.412347 0.069 Uiso 1 1 calc R . . . .
C39 C 0.631(2) -0.4385(8) 0.2656(9) 0.082(4) Uani 1 1 d . . . . .
H39 H 0.708147 -0.471596 0.214063 0.099 Uiso 1 1 calc R . . . .
C38 C 0.443(2) -0.4237(9) 0.2258(8) 0.083(4) Uani 1 1 d . . . . .
H38 H 0.391690 -0.450692 0.146636 0.100 Uiso 1 1 calc R . . . .
C37 C 0.3334(18) -0.3711(7) 0.2997(7) 0.063(3) Uani 1 1 d . . . . .
H37 H 0.208656 -0.359206 0.272322 0.076 Uiso 1 1 calc R . . . .
C50 C 0.9811(15) -0.3711(8) 0.6549(9) 0.060(3) Uani 1 1 d . . . . .
H50A H 0.909273 -0.440684 0.647161 0.072 Uiso 1 1 calc R . . . .
H50B H 1.121132 -0.352681 0.678856 0.072 Uiso 1 1 calc R . . . .


_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
O2 C32 1.240(8) . ?
O3 C43 1.235(8) . ?
N2 H2 0.8600 . ?
N2 C29 1.354(8) . ?
N2 C30 1.471(8) . ?
O1 C9 1.227(8) . ?
N1 H1 0.8600 . ?
N1 C7 1.474(7) . ?
N1 C11 1.395(8) . ?
N3 H3 0.8600 . ?
N3 C49 1.386(7) . ?
N3 C41 1.461(8) . ?
C29 C24 1.398(8) . ?
C29 C28 1.404(9) . ?
C24 C32 1.467(9) . ?
C24 C25 1.415(9) . ?
C49 C44 1.401(9) . ?
C49 C48 1.394(9) . ?
C30 C31 1.510(9) . ?
C30 C18 1.545(8) . ?
C30 C34 1.532(9) . ?
C23 H23 0.9300 . ?
C23 C18 1.396(9) . ?
C23 C22 1.396(9) . ?
C10 C11 1.395(9) . ?
C10 C9 1.458(8) . ?
C10 C15 1.426(9) . ?
C44 C45 1.417(9) . ?
C44 C43 1.454(9) . ?
C6 C7 1.552(9) . ?
C6 C5 1.391(9) . ?
C6 C1 1.399(9) . ?
C7 C8 1.523(10) . ?
C7 C17 1.533(9) . ?
C32 C31 1.480(9) . ?
C26 H26 0.9300 . ?
C26 C27 1.390(10) . ?
C26 C25 1.383(9) . ?
C31 C33 1.315(9) . ?
C8 C9 1.495(9) . ?
C8 C16 1.316(9) . ?
C35 C41 1.552(9) . ?
C35 C36 1.375(11) . ?
C35 C40 1.383(10) . ?
C11 C12 1.398(9) . ?
C18 C19 1.382(9) . ?
C47 H47 0.9300 . ?
C47 C48 1.384(9) . ?
C47 C46 1.389(10) . ?
C41 C42 1.503(11) . ?
C41 C51 1.539(8) . ?
C5 H5 0.9300 . ?
C5 C4 1.392(10) . ?
C28 H28 0.9300 . ?
C28 C27 1.375(9) . ?
C48 H48 0.9300 . ?
C1 H1A 0.9300 . ?
C1 C2 1.401(9) . ?
C27 H27 0.9300 . ?
C19 H19 0.9300 . ?
C19 C20 1.410(8) . ?
C12 H12 0.9300 . ?
C12 C13 1.382(10) . ?
C45 H45 0.9300 . ?
C45 C46 1.368(10) . ?
C22 H22 0.9300 . ?
C22 C21 1.365(10) . ?
C25 H25 0.9300 . ?
C15 H15 0.9300 . ?
C15 C14 1.384(10) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C3 H3A 0.9300 . ?
C3 C4 1.384(11) . ?
C3 C2 1.388(10) . ?
C21 H21 0.9300 . ?
C21 C20 1.382(11) . ?
C4 H4 0.9300 . ?
C42 C43 1.508(9) . ?
C42 C50 1.323(10) . ?
C46 H46 0.9300 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C13 H13 0.9300 . ?
C13 C14 1.379(11) . ?
C20 H20 0.9300 . ?
C2 H2A 0.9300 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C16 H16A 0.9300 . ?
C16 H16B 0.9300 . ?
C36 H36 0.9300 . ?
C36 C37 1.406(10) . ?
C33 H33A 0.9300 . ?
C33 H33B 0.9300 . ?
C14 H14 0.9300 . ?
C40 H40 0.9300 . ?
C40 C39 1.422(15) . ?
C39 H39 0.9300 . ?
C39 C38 1.376(18) . ?
C38 H38 0.9300 . ?
C38 C37 1.337(16) . ?
C37 H37 0.9300 . ?
C50 H50A 0.9300 . ?
C50 H50B 0.9300 . ?

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
C29 N2 H2 120.0 . . ?
C29 N2 C30 119.9(5) . . ?
C30 N2 H2 120.0 . . ?
C7 N1 H1 121.1 . . ?
C11 N1 H1 121.1 . . ?
C11 N1 C7 117.9(5) . . ?
C49 N3 H3 120.5 . . ?
C49 N3 C41 118.9(5) . . ?
C41 N3 H3 120.5 . . ?
N2 C29 C24 121.6(5) . . ?
N2 C29 C28 119.7(6) . . ?
C24 C29 C28 118.7(6) . . ?
C29 C24 C32 119.3(6) . . ?
C29 C24 C25 120.4(6) . . ?
C25 C24 C32 120.0(6) . . ?
N3 C49 C44 120.5(6) . . ?
N3 C49 C48 119.5(6) . . ?
C48 C49 C44 119.9(6) . . ?
N2 C30 C31 107.7(5) . . ?
N2 C30 C18 110.0(5) . . ?
N2 C30 C34 107.2(6) . . ?
C31 C30 C18 109.9(5) . . ?
C31 C30 C34 113.2(5) . . ?
C34 C30 C18 108.7(5) . . ?
C18 C23 H23 119.4 . . ?
C18 C23 C22 121.1(7) . . ?
C22 C23 H23 119.4 . . ?
C11 C10 C9 121.2(6) . . ?
C11 C10 C15 118.7(6) . . ?
C15 C10 C9 120.1(7) . . ?
C49 C44 C45 118.9(6) . . ?
C49 C44 C43 120.3(5) . . ?
C45 C44 C43 120.7(6) . . ?
C5 C6 C7 121.4(6) . . ?
C5 C6 C1 119.3(6) . . ?
C1 C6 C7 119.3(6) . . ?
N1 C7 C6 110.9(5) . . ?
N1 C7 C8 106.9(5) . . ?
N1 C7 C17 107.1(5) . . ?
C8 C7 C6 109.8(5) . . ?
C8 C7 C17 113.0(5) . . ?
C17 C7 C6 109.1(5) . . ?
O2 C32 C24 121.6(6) . . ?
O2 C32 C31 121.9(6) . . ?
C24 C32 C31 116.4(6) . . ?
C27 C26 H26 120.4 . . ?
C25 C26 H26 120.4 . . ?
C25 C26 C27 119.3(7) . . ?
C32 C31 C30 115.4(5) . . ?
C33 C31 C30 125.5(6) . . ?
C33 C31 C32 119.1(6) . . ?
C9 C8 C7 115.3(5) . . ?
C16 C8 C7 124.6(6) . . ?
C16 C8 C9 120.1(7) . . ?
C36 C35 C41 119.4(6) . . ?
C36 C35 C40 118.6(7) . . ?
C40 C35 C41 121.8(8) . . ?
N1 C11 C12 119.7(6) . . ?
C10 C11 N1 119.8(5) . . ?
C10 C11 C12 120.4(6) . . ?
C23 C18 C30 122.0(6) . . ?
C19 C18 C30 119.9(6) . . ?
C19 C18 C23 118.1(6) . . ?
C48 C47 H47 119.7 . . ?
C48 C47 C46 120.6(7) . . ?
C46 C47 H47 119.7 . . ?
N3 C41 C35 110.0(5) . . ?
N3 C41 C42 108.2(6) . . ?
N3 C41 C51 107.7(5) . . ?
C42 C41 C35 110.5(5) . . ?
C42 C41 C51 112.5(5) . . ?
C51 C41 C35 107.8(5) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 C6 120.1(7) . . ?
C4 C5 H5 120.0 . . ?
O1 C9 C10 123.4(6) . . ?
O1 C9 C8 120.7(6) . . ?
C10 C9 C8 115.8(6) . . ?
C29 C28 H28 119.9 . . ?
C27 C28 C29 120.2(7) . . ?
C27 C28 H28 119.9 . . ?
C49 C48 H48 120.0 . . ?
C47 C48 C49 119.9(7) . . ?
C47 C48 H48 120.0 . . ?
C6 C1 H1A 119.9 . . ?
C6 C1 C2 120.2(6) . . ?
C2 C1 H1A 119.9 . . ?
C26 C27 H27 119.2 . . ?
C28 C27 C26 121.7(7) . . ?
C28 C27 H27 119.2 . . ?
C18 C19 H19 119.5 . . ?
C18 C19 C20 121.0(7) . . ?
C20 C19 H19 119.5 . . ?
C11 C12 H12 120.3 . . ?
C13 C12 C11 119.4(7) . . ?
C13 C12 H12 120.3 . . ?
C44 C45 H45 119.8 . . ?
C46 C45 C44 120.5(7) . . ?
C46 C45 H45 119.8 . . ?
C23 C22 H22 120.0 . . ?
C21 C22 C23 119.9(7) . . ?
C21 C22 H22 120.0 . . ?
C24 C25 H25 120.1 . . ?
C26 C25 C24 119.8(7) . . ?
C26 C25 H25 120.1 . . ?
C10 C15 H15 119.9 . . ?
C14 C15 C10 120.1(7) . . ?
C14 C15 H15 119.9 . . ?
C30 C34 H34A 109.5 . . ?
C30 C34 H34B 109.5 . . ?
C30 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C4 C3 H3A 120.2 . . ?
C4 C3 C2 119.7(7) . . ?
C2 C3 H3A 120.2 . . ?
C22 C21 H21 119.7 . . ?
C22 C21 C20 120.6(6) . . ?
C20 C21 H21 119.7 . . ?
C5 C4 H4 119.6 . . ?
C3 C4 C5 120.8(7) . . ?
C3 C4 H4 119.6 . . ?
C41 C42 C43 115.5(6) . . ?
C50 C42 C41 126.0(7) . . ?
C50 C42 C43 118.5(8) . . ?
C47 C46 H46 119.9 . . ?
C45 C46 C47 120.1(6) . . ?
C45 C46 H46 119.9 . . ?
O3 C43 C44 122.9(6) . . ?
O3 C43 C42 120.8(7) . . ?
C44 C43 C42 116.2(6) . . ?
C41 C51 H51A 109.5 . . ?
C41 C51 H51B 109.5 . . ?
C41 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C12 C13 H13 119.2 . . ?
C14 C13 C12 121.6(7) . . ?
C14 C13 H13 119.2 . . ?
C19 C20 H20 120.4 . . ?
C21 C20 C19 119.3(7) . . ?
C21 C20 H20 120.4 . . ?
C1 C2 H2A 120.0 . . ?
C3 C2 C1 119.9(7) . . ?
C3 C2 H2A 120.0 . . ?
C7 C17 H17A 109.5 . . ?
C7 C17 H17B 109.5 . . ?
C7 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C8 C16 H16A 120.0 . . ?
C8 C16 H16B 120.0 . . ?
H16A C16 H16B 120.0 . . ?
C35 C36 H36 119.3 . . ?
C35 C36 C37 121.5(9) . . ?
C37 C36 H36 119.3 . . ?
C31 C33 H33A 120.0 . . ?
C31 C33 H33B 120.0 . . ?
H33A C33 H33B 120.0 . . ?
C15 C14 H14 120.2 . . ?
C13 C14 C15 119.7(7) . . ?
C13 C14 H14 120.2 . . ?
C35 C40 H40 120.3 . . ?
C35 C40 C39 119.3(11) . . ?
C39 C40 H40 120.3 . . ?
C40 C39 H39 120.0 . . ?
C38 C39 C40 120.0(10) . . ?
C38 C39 H39 120.0 . . ?
C39 C38 H38 119.6 . . ?
C37 C38 C39 120.7(10) . . ?
C37 C38 H38 119.6 . . ?
C36 C37 H37 120.1 . . ?
C38 C37 C36 119.8(11) . . ?
C38 C37 H37 120.1 . . ?
C42 C50 H50A 120.0 . . ?
C42 C50 H50B 120.0 . . ?
H50A C50 H50B 120.0 . . ?

_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 3.916
_oxdiff_exptl_absorpt_empirical_full_min 0.365
