# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2017

####################################################################### 
# 
# 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_gj_160918
_database_code_depnum_ccdc_archive 'CCDC 1524603'
_audit_update_record             
;
2016-12-27 deposited with the CCDC.
2017-04-18 downloaded from the CCDC.
;
_audit_creation_date             2016-12-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.11.30 svn.r3356 for OlexSys, GUI svn.r5269)
;
_chemical_formula_moiety         'C26 H31 N3 O6'
_chemical_formula_sum            'C26 H31 N3 O6'
_chemical_formula_weight         481.55
_chemical_absolute_configuration unk
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.05239 0.03377 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.03256 0.01839 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_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_id
_space_group_symop_operation_xyz
1 x,y,z

_symmetry_Int_Tables_number      1
_cell_length_a                   9.0047(3)
_cell_length_b                   9.2247(3)
_cell_length_c                   9.4826(3)
_cell_angle_alpha                109.875(3)
_cell_angle_beta                 108.593(3)
_cell_angle_gamma                107.103(3)
_cell_volume                     626.45(5)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    18387
_cell_measurement_temperature    100
_cell_measurement_theta_max      72.2790
_cell_measurement_theta_min      5.6930
_exptl_absorpt_coefficient_mu    0.750
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63650
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.2764
_exptl_crystal_description       block
_exptl_crystal_F_000             256.8698
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_diffrn_reflns_av_R_equivalents  0.0757
_diffrn_reflns_av_unetI/netI     0.0363
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            24247
_diffrn_reflns_theta_full        72.3189
_diffrn_reflns_theta_max         72.32
_diffrn_reflns_theta_min         5.72
_diffrn_ambient_temperature      100
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.2417
_diffrn_detector_type            Onyx
_diffrn_measured_fraction_theta_full 0.9929
_diffrn_measured_fraction_theta_max 0.9915
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -126.00 -79.00   1.00    3.00    --  -44.40 -99.00   0.00   47
  2  ω   -126.00 -79.00   1.00    3.00    --  -44.40 -99.00 -60.00   47
  3  ω   -118.00 -73.00   1.00    3.00    --  -44.40-125.00   0.00   45
  4  ω   -118.00 -73.00   1.00    3.00    --  -44.40-125.00 120.00   45
  5  ω     73.00 118.00   1.00    3.00    --   44.40 125.00-150.00   45
  6  ω     19.00 114.00   1.00    3.00    --   44.40  57.00  30.00   95
  7  ω     19.00 114.00   1.00    3.00    --   44.40  57.00 120.00   95
  8  ω   -164.00 -58.00   1.00    5.00    --  -90.00 -77.00  60.00  106
  9  ω   -160.00 -63.00   1.00    5.00    --  -90.00 -61.00  60.00   97
 10  ω   -160.00 -63.00   1.00    5.00    --  -90.00 -61.00  90.00   97
 11  ω   -173.00 -80.00   1.00    5.00    --  -90.00 -94.00 -60.00   93
 12  ω   -160.00 -66.00   1.00    5.00    --  -90.00 -51.00  62.15   94
 13  ω     26.00 121.00   1.00    5.00    --  100.00-125.00 -30.00   95
 14  ω     29.00 124.00   1.00    5.00    --  100.00 -45.00 150.00   95
 15  ω     29.00 124.00   1.00    5.00    --  100.00 -45.00  60.00   95
 16  ω     68.00 174.00   1.00    5.00    --  100.00  77.00   0.00  106
 17  ω     68.00 174.00   1.00    5.00    --  100.00  77.00  30.00  106
 18  ω     21.00 139.00   1.00    5.00    --  100.00 -15.00  60.00  118
 19  ω     26.00 121.00   1.00    5.00    --  100.00-125.00 -60.00   95
 20  ω     68.00 174.00   1.00    5.00    --  100.00  77.00  90.00  106
 21  ω     30.00 127.00   1.00    5.00    --  100.00 -61.00  30.00   97
 22  ω     68.00 174.00   1.00    5.00    --  100.00  77.00  60.00  106
 23  ω     73.00 170.00   1.00    5.00    --  100.00  61.00  90.00   97
 24  ω     76.00 171.00   1.00    5.00    --  100.00  41.00 -36.00   95
 25  ω     76.00 171.00   1.00    5.00    --  100.00  45.00   0.00   95
 26  ω     73.00 174.00   1.00    5.00    --  100.00 125.00 150.00  101
 27  ω     73.00 174.00   1.00    5.00    --  100.00 125.00-180.00  101
 28  ω     73.00 174.00   1.00    5.00    --  100.00 125.00  60.00  101
 29  ω     30.00  56.00   1.00    5.00    --  100.00 -45.00   0.00   26
 30  ω     95.00 122.00   1.00    5.00    --  100.00  45.00  60.00   27
 31  ω     70.00  96.00   1.00    5.00    --  100.00  77.00 120.00   26
 32  ω    123.00 150.00   1.00    5.00    --  100.00  61.00 -60.00   27
 33  ω      7.00  32.00   1.00    3.00    --   42.00  89.00  44.78   25
 34  ω     22.00  49.00   1.00    3.00    --   44.40  40.00 -39.00   27
 35  ω     21.00  48.00   1.00    3.00    --   44.40  57.00-150.00   27
 36  ω     26.00  98.00   1.00    3.00    --   44.40-125.00 -90.00   72
 37  ω     26.00  53.00   1.00    3.00    --   44.40  37.00 120.00   27
 38  ω     13.00  38.00   1.00    3.00    --   46.00  82.00 -91.78   25
 39  ω     17.00  42.00   1.00    3.00    --   50.00  82.00 158.77   25
 40  ω     22.00  47.00   1.00    3.00    --   54.00  78.00 -25.99   25
 41  ω     22.00  47.00   1.00    3.00    --   54.00  78.00 104.26   25
 42  ω     36.00  62.00   1.00    3.00    --   62.00  75.00 159.72   26
 43  ω     37.00  63.00   1.00    3.00    --   62.00  75.00-109.23   26
 44  ω     31.00  63.00   1.00    3.00    --   62.00  75.00-157.17   32
 45  ω     36.00  62.00   1.00    3.00    --   62.00  75.00 -15.42   26
 46  ω     31.00  57.00   1.00    3.00    --   62.00  76.00  49.39   26
 47  ω     84.00 135.00   1.00    3.00    --   62.00  75.00 159.72   51
 48  ω    109.00 135.00   1.00    3.00    --   62.00  75.00-157.17   26
 49  ω     96.00 122.00   1.00    3.00    --   66.00  77.00 108.59   26
 50  ω     40.00  66.00   1.00    3.00    --   66.00  77.00 108.59   26
 51  ω     34.00  60.00   1.00    3.00    --   66.00  77.00  -2.46   26
 52  ω     40.00  67.00   1.00    3.00    --   70.00  76.00 -86.71   27
 53  ω    118.00 144.00   1.00    5.00    --   74.00  76.00-149.34   26
 54  ω     44.00  70.00   1.00    5.00    --   74.00  76.00-149.34   26
 55  ω     43.00  69.00   1.00    5.00    --   74.00  75.00  60.18   26
 56  ω    -87.00 -61.00   1.00    5.00    --  -90.00 -71.00 -91.95   26
 57  ω    -84.00 -58.00   1.00    5.00    --  -90.00 -77.00-120.00   26
 58  ω    -84.00 -58.00   1.00    5.00    --  -90.00 -77.00   0.00   26
 59  ω    -87.00 -61.00   1.00    5.00    --  -90.00 -75.00-100.77   26
 60  ω    -86.00 -60.00   1.00    5.00    --  -90.00 -72.00  36.58   26
 61  ω    -84.00 -58.00   1.00    5.00    --  -90.00 -77.00  90.00   26
 62  ω    -86.00 -60.00   1.00    5.00    --  -90.00 -76.00 139.48   26
 63  ω    -88.00 -62.00   1.00    5.00    --  -90.00 -73.00-166.18   26
 64  ω    -87.00 -61.00   1.00    5.00    --  -90.00 -70.00  62.16   26
 65  ω    -88.00 -62.00   1.00    5.00    --  -90.00 -67.00 -34.27   26
 66  ω    -83.00 -58.00   1.00    5.00    --  -90.00 -77.00 -60.00   25
 67  ω    -86.00 -60.00   1.00    5.00    --  -90.00 -76.00 131.47   26
 68  ω    -89.00 -63.00   1.00    5.00    --  -90.00 -61.00  -3.60   26
 69  ω    -83.00 -58.00   1.00    5.00    --  -90.00 -77.00-150.00   25
 70  ω    -83.00 -58.00   1.00    5.00    --  -90.00 -77.00 165.49   25
 71  ω     68.00  99.00   1.00    5.00    --  100.00  77.00 120.00   31
 72  ω     73.00  99.00   1.00    5.00    --  100.00  61.00 -30.00   26
 73  ω    109.00 139.00   1.00    5.00    --  100.00  45.00-180.00   30
 74  ω     74.00 100.00   1.00    5.00    --  100.00 -94.00-120.00   26
 75  ω     89.00 115.00   1.00    5.00    --  100.00-125.00-150.00   26
 76  ω     62.00  88.00   1.00    5.00    --  100.00-125.00  60.00   26
 77  ω     33.00  59.00   1.00    5.00    --  100.00-125.00  60.00   26
 78  ω     38.00  67.00   1.00    5.00    --  100.00 -94.00   0.00   29
 79  ω     79.00 108.00   1.00    5.00    --  100.00  77.00-150.00   29
 80  ω     81.00 132.00   1.00    5.00    --  100.00  61.00   0.00   51
 81  ω     65.00  91.00   1.00    5.00    --  100.00 -61.00 -90.00   26
 82  ω     32.00  58.00   1.00    5.00    --  100.00 -61.00 -90.00   26
 83  ω     98.00 149.00   1.00    5.00    --  100.00  77.00-120.00   51
 84  ω     68.00  94.00   1.00    5.00    --  100.00  77.00-120.00   26
 85  ω     72.00 103.00   1.00    5.00    --  100.00 -94.00   0.00   31
 86  ω     70.00 104.00   1.00    5.00    --  100.00-125.00   0.00   34
 87  ω     41.00  67.00   1.00    5.00    --  100.00-125.00   0.00   26
 88  ω     58.00 104.00   1.00    5.00    --  100.00 -94.00-180.00   46
 89  ω     92.00 117.00   1.00    5.00    --  100.00-125.00 120.00   25
 90  ω     77.00 106.00   1.00    5.00    --  100.00  45.00-180.00   29
 91  ω     28.00  54.00   1.00    5.00    --  100.00-125.00 120.00   26
 92  ω     99.00 125.00   1.00    5.00    --  100.00  77.00 -90.00   26
 93  ω     68.00  96.00   1.00    5.00    --  100.00  77.00 -90.00   28
 94  ω    115.00 152.00   1.00    5.00    --  100.00  77.00 120.00   37
 95  ω     69.00 102.00   1.00    5.00    --  100.00  77.00-180.00   33
 96  ω    105.00 134.00   1.00    5.00    --  100.00 125.00 120.00   29
 97  ω      7.00  33.00   1.00    3.00    --   42.00  89.00  44.78   26
 98  ω   -118.00 -73.00   1.00    3.00    --  -44.40-125.00 -60.00   45
 99  ω      2.00  98.00   1.00    3.00    --   44.40-125.00   0.00   96
100  ω     17.00  45.00   1.00    3.00    --   50.00  82.00 158.77   28
101  ω     17.00  45.00   1.00    3.00    --   50.00  82.00 117.02   28
102  ω     17.00  46.00   1.00    3.00    --   50.00  81.00  37.67   29
103  ω     18.00  46.00   1.00    3.00    --   50.00  80.00-127.11   28
104  ω     22.00  49.00   1.00    3.00    --   54.00  78.00 -25.99   27
105  ω     27.00 131.00   1.00    3.00    --   58.00  75.00 -79.72  104
106  ω     31.00 136.00   1.00    3.00    --   62.00  76.00  49.39  105
107  ω     31.00 135.00   1.00    3.00    --   62.00  75.00 -15.42  104
108  ω     34.00 140.00   1.00    3.00    --   66.00  77.00 108.59  106
109  ω     39.00 104.00   1.00    3.00    --   70.00  76.00 -86.71   65
110  ω    135.00 162.00   1.00    5.00    --  100.00  61.00-180.00   27
111  ω    106.00 132.00   1.00    5.00    --  100.00  61.00-150.00   26
112  ω    102.00 128.00   1.00    5.00    --  100.00  61.00 -90.00   26
113  ω     54.00  80.00   1.00    5.00    --  100.00 -94.00  90.00   26
114  ω    129.00 155.00   1.00    5.00    --  100.00  55.00 132.00   26
115  ω     75.00 101.00   1.00    5.00    --  100.00  61.00-180.00   26
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Onyx, Nova'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1227838000
_diffrn_orient_matrix_UB_12      -0.1120657000
_diffrn_orient_matrix_UB_13      0.0436672000
_diffrn_orient_matrix_UB_21      0.1482329000
_diffrn_orient_matrix_UB_22      -0.0374569000
_diffrn_orient_matrix_UB_23      0.0898614000
_diffrn_orient_matrix_UB_31      0.0622785000
_diffrn_orient_matrix_UB_32      0.1601575000
_diffrn_orient_matrix_UB_33      0.1677448000
_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              'Nova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.895
_reflns_limit_h_max              11
_reflns_limit_h_min              -11
_reflns_limit_k_max              11
_reflns_limit_k_min              -11
_reflns_limit_l_max              11
_reflns_limit_l_min              -11
_reflns_number_gt                4625
_reflns_number_total             4674
_reflns_odcompleteness_completeness 99.29
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     71.98
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.1923
_refine_diff_density_min         -0.1768
_refine_diff_density_rms         0.0376
_refine_ls_abs_structure_details 
'Flack, H. D. (1983). Acta Cryst. A39, 876-881.'
_refine_ls_abs_structure_Flack   0.10(13)
_refine_ls_d_res_high            0.8091
_refine_ls_d_res_low             7.7405
_refine_ls_goodness_of_fit_ref   1.0608
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    48
_refine_ls_number_parameters     322
_refine_ls_number_reflns         4674
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_gt           0.0417
_refine_ls_restrained_S_all      1.0608
_refine_ls_shift/su_max          0.0005
_refine_ls_shift/su_mean         0.0002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0876P)²+0.0895P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1210
_refine_ls_wR_factor_ref         0.1220
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(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:
 C18(H18), C24(H24), C13(H13), C14(H14), C23(H23), C25(H25), C31(H31),
 C21(H21), C20(H20), N7(H7)
2.b Idealised Me refined as rotating group:
 C17(H17a,H17b,H17c), C22(H22a,H22b,H22c), C28(H28a,H28b,H28c), C32(H32a,H32b,
 H32c), C33(H33a,H33b,H33c), C34(H34a,H34b,H34c), C35(H35a,H35b,H35c)
;
_atom_sites_solution_primary     direct
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_refinement_flags_posn
O1 O 0.52403(17) 0.81344(17) 0.22993(17) 0.0311(3) Uani 1.000000 .
O2 O 0.10150(16) 0.80441(17) 0.07046(17) 0.0296(3) Uani 1.000000 .
O3 O 0.44173(17) 1.20499(18) -0.01670(18) 0.0328(3) Uani 1.000000 .
O4 O 0.71810(17) 1.29929(17) 0.18910(17) 0.0299(3) Uani 1.000000 .
O5 O 0.03670(17) 0.7471(2) -0.29112(18) 0.0342(3) Uani 1.000000 .
O6 O 0.29978(17) 1.08811(17) 0.24819(17) 0.0302(3) Uani 1.000000 .
N7 N 0.50942(18) 1.05613(19) 0.12223(19) 0.0256(3) Uani 1.000000 .
N8 N 0.34029(19) 0.9258(2) 0.0408(2) 0.0246(3) Uani 1.000000 .
N9 N 0.29558(19) 0.62659(19) -0.03113(19) 0.0242(3) Uani 1.000000 .
C10 C 0.2344(2) 0.9309(2) 0.1200(2) 0.0258(4) Uani 1.000000 .
C11 C 0.1490(2) 0.4663(2) -0.1582(2) 0.0263(4) Uani 1.000000 .
C12 C 0.2980(2) 0.7590(2) -0.0891(2) 0.0243(4) Uani 1.000000 .
C13 C -0.0374(3) 0.1639(3) -0.3188(3) 0.0391(5) Uani 1.000000 .
C14 C 0.1209(3) 0.3004(3) -0.1837(3) 0.0326(4) Uani 1.000000 .
C15 C 0.3987(2) 0.6702(2) 0.1333(2) 0.0259(4) Uani 1.000000 .
C16 C 0.0293(2) 0.4905(3) -0.2724(2) 0.0291(4) Uani 1.000000 .
C17 C 0.3522(3) 0.5380(3) 0.1918(3) 0.0320(4) Uani 1.000000 .
C18 C -0.1283(3) 0.3530(3) -0.4061(3) 0.0379(5) Uani 1.000000 .
C19 C 0.5465(2) 1.1895(2) 0.0871(2) 0.0250(4) Uani 1.000000 .
C20 C 0.5513(2) 0.7244(3) -0.1321(3) 0.0313(4) Uani 1.000000 .
C21 C 0.6624(3) 0.7372(3) -0.2061(3) 0.0359(5) Uani 1.000000 .
C22 C 0.9969(3) 1.5192(3) 0.2958(3) 0.0342(4) Uani 1.000000 .
C23 C 0.4010(3) 0.8427(3) -0.2825(3) 0.0323(4) Uani 1.000000 .
C24 C -0.1623(3) 0.1880(3) -0.4265(3) 0.0415(5) Uani 1.000000 .
C25 C 0.5112(3) 0.8536(3) -0.3578(3) 0.0372(5) Uani 1.000000 .
C26 C 0.1025(2) 0.6732(3) -0.2296(2) 0.0275(4) Uani 1.000000 .
C27 C 0.4199(2) 0.7754(2) -0.1706(2) 0.0256(4) Uani 1.000000 .
C28 C 0.2124(4) 1.0215(3) 0.4464(3) 0.0432(5) Uani 1.000000 .
C29 C 0.8113(2) 1.4318(3) 0.1525(3) 0.0304(4) Uani 1.000000 .
C30 C 0.2075(3) 1.1236(3) 0.3510(3) 0.0297(4) Uani 1.000000 .
C31 C 0.6410(3) 0.8012(3) -0.3197(3) 0.0355(4) Uani 1.000000 .
C32 C 0.0224(3) 1.0848(3) 0.2392(3) 0.0410(5) Uani 1.000000 .
C33 C 0.8029(3) 1.3410(4) -0.0180(3) 0.0512(6) Uani 1.000000 .
C34 C 0.3197(3) 1.3156(3) 0.4720(3) 0.0391(5) Uani 1.000000 .
C35 C 0.7388(3) 1.5601(3) 0.1620(4) 0.0537(7) Uani 1.000000 .
H18 H -0.2104(3) 0.3711(3) -0.4815(3) 0.0454(6) Uiso 1.000000 R
H24 H -0.2708(3) 0.0919(3) -0.5140(3) 0.0498(6) Uiso 1.000000 R
H13 H -0.0608(3) 0.0496(3) -0.3380(3) 0.0469(6) Uiso 1.000000 R
H14 H 0.2058(3) 0.2814(3) -0.1122(3) 0.0391(5) Uiso 1.000000 R
H23 H 0.3135(3) 0.8810(3) -0.3075(3) 0.0388(5) Uiso 1.000000 R
H25 H 0.4969(3) 0.8974(3) -0.4360(3) 0.0446(6) Uiso 1.000000 R
H31 H 0.7155(3) 0.8091(3) -0.3715(3) 0.0426(5) Uiso 1.000000 R
H21 H 0.7522(3) 0.7023(3) -0.1787(3) 0.0431(5) Uiso 1.000000 R
H20 H 0.5658(2) 0.6802(3) -0.0543(3) 0.0376(5) Uiso 1.000000 R
H7 H 0.59407(18) 1.05281(19) 0.19765(19) 0.0308(4) Uiso 1.000000 R
H17a H 0.400(2) 0.4575(14) 0.157(2) 0.0480(6) Uiso 1.000000 GR
H17b H 0.402(2) 0.5966(3) 0.3155(3) 0.0480(6) Uiso 1.000000 GR
H17c H 0.2242(3) 0.4740(16) 0.1403(18) 0.0480(6) Uiso 1.000000 GR
H22a H 0.9969(5) 1.573(2) 0.4045(3) 0.0513(7) Uiso 1.000000 GR
H22b H 1.0403(9) 1.4331(5) 0.2935(15) 0.0513(7) Uiso 1.000000 GR
H22c H 1.0733(6) 1.6079(17) 0.2819(13) 0.0513(7) Uiso 1.000000 GR
H28a H 0.142(2) 0.8978(3) 0.3658(4) 0.0648(8) Uiso 1.000000 GR
H28b H 0.3342(5) 1.046(2) 0.511(2) 0.0648(8) Uiso 1.000000 GR
H28c H 0.164(3) 1.055(2) 0.524(2) 0.0648(8) Uiso 1.000000 GR
H32a H 0.0244(4) 1.133(2) 0.1621(18) 0.0615(7) Uiso 1.000000 GR
H32b H -0.0511(7) 0.9594(3) 0.173(2) 0.0615(7) Uiso 1.000000 GR
H32c H -0.0260(10) 1.137(2) 0.3101(3) 0.0615(7) Uiso 1.000000 GR
H33a H 0.846(3) 1.255(2) -0.0192(10) 0.0768(10) Uiso 1.000000 GR
H33b H 0.6811(5) 1.283(3) -0.1071(4) 0.0768(10) Uiso 1.000000 GR
H33c H 0.876(2) 1.4258(6) -0.0382(13) 0.0768(10) Uiso 1.000000 GR
H34a H 0.4414(6) 1.3385(4) 0.5340(19) 0.0587(7) Uiso 1.000000 GR
H34b H 0.315(2) 1.3793(3) 0.4078(4) 0.0587(7) Uiso 1.000000 GR
H34c H 0.2751(17) 1.3530(6) 0.5525(17) 0.0587(7) Uiso 1.000000 GR
H35a H 0.6220(14) 1.5047(10) 0.0650(17) 0.0806(11) Uiso 1.000000 GR
H35b H 0.730(3) 1.602(2) 0.2674(15) 0.0806(11) Uiso 1.000000 GR
H35c H 0.8171(17) 1.6579(16) 0.160(3) 0.0806(11) Uiso 1.000000 GR


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 C15 1.225(2) . ?
O2 C10 1.209(2) . ?
O3 C19 1.209(2) . ?
O4 C19 1.345(2) . ?
O4 C29 1.479(2) . ?
O5 C26 1.202(2) . ?
O6 C10 1.330(2) . ?
O6 C30 1.485(2) . ?
N7 N8 1.379(2) . ?
N7 C19 1.358(2) . ?
N7 H7 0.8800 . ?
N8 C10 1.390(2) . ?
N8 C12 1.449(2) . ?
N9 C11 1.417(2) . ?
N9 C12 1.498(2) . ?
N9 C15 1.373(2) . ?
C11 C14 1.396(3) . ?
C11 C16 1.395(3) . ?
C12 C26 1.571(2) . ?
C12 C27 1.532(3) . ?
C13 C14 1.394(3) . ?
C13 C24 1.388(4) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C17 1.509(3) . ?
C16 C18 1.389(3) . ?
C16 C26 1.466(3) . ?
C17 H17a 0.9800 . ?
C17 H17b 0.9800 . ?
C17 H17c 0.9800 . ?
C18 C24 1.392(4) . ?
C18 H18 0.9500 . ?
C20 C21 1.393(3) . ?
C20 C27 1.387(3) . ?
C20 H20 0.9500 . ?
C21 C31 1.383(3) . ?
C21 H21 0.9500 . ?
C22 C29 1.518(3) . ?
C22 H22a 0.9800 . ?
C22 H22b 0.9800 . ?
C22 H22c 0.9800 . ?
C23 C25 1.395(3) . ?
C23 C27 1.392(3) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C31 1.383(3) . ?
C25 H25 0.9500 . ?
C28 C30 1.512(3) . ?
C28 H28a 0.9800 . ?
C28 H28b 0.9800 . ?
C28 H28c 0.9800 . ?
C29 C33 1.512(3) . ?
C29 C35 1.502(3) . ?
C30 C32 1.515(3) . ?
C30 C34 1.517(3) . ?
C31 H31 0.9500 . ?
C32 H32a 0.9800 . ?
C32 H32b 0.9800 . ?
C32 H32c 0.9800 . ?
C33 H33a 0.9800 . ?
C33 H33b 0.9800 . ?
C33 H33c 0.9800 . ?
C34 H34a 0.9800 . ?
C34 H34b 0.9800 . ?
C34 H34c 0.9800 . ?
C35 H35a 0.9800 . ?
C35 H35b 0.9800 . ?
C35 H35c 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C29 O4 C19 120.92(14) . . ?
C30 O6 C10 120.11(14) . . ?
C19 N7 N8 120.61(14) . . ?
H7 N7 N8 119.69(9) . . ?
H7 N7 C19 119.69(9) . . ?
C10 N8 N7 119.66(15) . . ?
C12 N8 N7 118.64(14) . . ?
C12 N8 C10 117.54(14) . . ?
C12 N9 C11 108.90(14) . . ?
C15 N9 C11 127.28(15) . . ?
C15 N9 C12 122.40(15) . . ?
O6 C10 O2 127.95(18) . . ?
N8 C10 O2 121.24(17) . . ?
N8 C10 O6 110.80(15) . . ?
C14 C11 N9 128.70(18) . . ?
C16 C11 N9 110.54(16) . . ?
C16 C11 C14 120.63(17) . . ?
N9 C12 N8 114.45(14) . . ?
C26 C12 N8 109.59(15) . . ?
C26 C12 N9 101.52(14) . . ?
C27 C12 N8 111.46(14) . . ?
C27 C12 N9 109.99(15) . . ?
C27 C12 C26 109.32(14) . . ?
C24 C13 C14 122.7(2) . . ?
H13 C13 C14 118.65(14) . . ?
H13 C13 C24 118.65(13) . . ?
C13 C14 C11 116.8(2) . . ?
H14 C14 C11 121.58(12) . . ?
H14 C14 C13 121.58(14) . . ?
N9 C15 O1 120.62(16) . . ?
C17 C15 O1 121.09(16) . . ?
C17 C15 N9 118.29(16) . . ?
C18 C16 C11 121.6(2) . . ?
C26 C16 C11 109.21(16) . . ?
C26 C16 C18 129.2(2) . . ?
H17a C17 C15 109.5 . . ?
H17b C17 C15 109.5 . . ?
H17b C17 H17a 109.5 . . ?
H17c C17 C15 109.5 . . ?
H17c C17 H17a 109.5 . . ?
H17c C17 H17b 109.5 . . ?
C24 C18 C16 118.1(2) . . ?
H18 C18 C16 120.97(14) . . ?
H18 C18 C24 120.97(13) . . ?
O4 C19 O3 127.14(17) . . ?
N7 C19 O3 125.28(17) . . ?
N7 C19 O4 107.58(15) . . ?
C27 C20 C21 120.80(18) . . ?
H20 C20 C21 119.60(12) . . ?
H20 C20 C27 119.60(11) . . ?
C31 C21 C20 119.60(19) . . ?
H21 C21 C20 120.20(12) . . ?
H21 C21 C31 120.20(12) . . ?
H22a C22 C29 109.5 . . ?
H22b C22 C29 109.5 . . ?
H22b C22 H22a 109.5 . . ?
H22c C22 C29 109.5 . . ?
H22c C22 H22a 109.5 . . ?
H22c C22 H22b 109.5 . . ?
C27 C23 C25 119.59(19) . . ?
H23 C23 C25 120.21(12) . . ?
H23 C23 C27 120.21(12) . . ?
C18 C24 C13 119.93(19) . . ?
H24 C24 C13 120.04(13) . . ?
H24 C24 C18 120.04(13) . . ?
C31 C25 C23 120.58(19) . . ?
H25 C25 C23 119.71(12) . . ?
H25 C25 C31 119.71(12) . . ?
C12 C26 O5 124.44(18) . . ?
C16 C26 O5 129.57(18) . . ?
C16 C26 C12 105.87(16) . . ?
C20 C27 C12 120.13(17) . . ?
C23 C27 C12 120.45(17) . . ?
C23 C27 C20 119.42(18) . . ?
H28a C28 C30 109.5 . . ?
H28b C28 C30 109.5 . . ?
H28b C28 H28a 109.5 . . ?
H28c C28 C30 109.5 . . ?
H28c C28 H28a 109.5 . . ?
H28c C28 H28b 109.5 . . ?
C22 C29 O4 102.05(15) . . ?
C33 C29 O4 108.37(18) . . ?
C33 C29 C22 111.57(17) . . ?
C35 C29 O4 111.59(17) . . ?
C35 C29 C22 109.96(19) . . ?
C35 C29 C33 112.8(2) . . ?
C28 C30 O6 109.23(17) . . ?
C32 C30 O6 110.33(16) . . ?
C32 C30 C28 112.77(18) . . ?
C34 C30 O6 102.04(15) . . ?
C34 C30 C28 110.76(18) . . ?
C34 C30 C32 111.18(18) . . ?
C25 C31 C21 119.99(19) . . ?
H31 C31 C21 120.00(12) . . ?
H31 C31 C25 120.00(12) . . ?
H32a C32 C30 109.5 . . ?
H32b C32 C30 109.5 . . ?
H32b C32 H32a 109.5 . . ?
H32c C32 C30 109.5 . . ?
H32c C32 H32a 109.5 . . ?
H32c C32 H32b 109.5 . . ?
H33a C33 C29 109.5 . . ?
H33b C33 C29 109.5 . . ?
H33b C33 H33a 109.5 . . ?
H33c C33 C29 109.5 . . ?
H33c C33 H33a 109.5 . . ?
H33c C33 H33b 109.5 . . ?
H34a C34 C30 109.5 . . ?
H34b C34 C30 109.5 . . ?
H34b C34 H34a 109.5 . . ?
H34c C34 C30 109.5 . . ?
H34c C34 H34a 109.5 . . ?
H34c C34 H34b 109.5 . . ?
H35a C35 C29 109.5 . . ?
H35b C35 C29 109.5 . . ?
H35b C35 H35a 109.5 . . ?
H35c C35 C29 109.5 . . ?
H35c C35 H35a 109.5 . . ?
H35c C35 H35b 109.5 . . ?


_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 3.499
_oxdiff_exptl_absorpt_empirical_full_min 0.414
