# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2015

####################################################################### 
# 
# 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_9816
_database_code_depnum_ccdc_archive 'CCDC 1406598'
_audit_update_record             
;
2015-06-14 deposited with the CCDC.
2015-07-20 downloaded from the CCDC.
;
_audit_creation_date             2015-06-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_formula_moiety         '4(C15 H18 N2 O2)'
_chemical_formula_sum            'C60 H72 N8 O8'
_chemical_formula_weight         1033.29
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2ybc (x-z,y,z)'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x-1/2,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   18.06936(19)
_cell_length_b                   17.8020(2)
_cell_length_c                   18.2203(2)
_cell_angle_alpha                90
_cell_angle_beta                 90.5295(10)
_cell_angle_gamma                90
_cell_volume                     5860.69(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8561
_cell_measurement_temperature    173.00(14)
_cell_measurement_theta_max      60.2130
_cell_measurement_theta_min      4.2340
_exptl_absorpt_coefficient_mu    0.632
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89330
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.1710
_exptl_crystal_F_000             2214.9335
_diffrn_reflns_av_R_equivalents  0.0214
_diffrn_reflns_av_unetI/netI     0.0229
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            24519
_diffrn_reflns_theta_full        60.12
_diffrn_reflns_theta_max         60.12
_diffrn_reflns_theta_min         3.43
_diffrn_ambient_temperature      173.00(14)
_diffrn_detector_area_resol_mean 16.1903
_diffrn_measured_fraction_theta_full 0.9958
_diffrn_measured_fraction_theta_max 0.9958
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega    2.00  104.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       32.3584   77.0000  -90.0000 102

#__ type_ start__ end____ width___ exp.time_
  2 omega   40.00  112.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       32.3584  178.0000  -90.0000 72

#__ type_ start__ end____ width___ exp.time_
  3 omega   49.00   94.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       32.3584   38.0000   30.0000 45

#__ type_ start__ end____ width___ exp.time_
  4 omega -130.00 -103.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      -75.0000  -92.0000    0.0000 27

#__ type_ start__ end____ width___ exp.time_
  5 omega  113.00  139.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -       90.5000   50.0000   60.0000 26

#__ type_ start__ end____ width___ exp.time_
  6 omega   56.00   82.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -       90.5000 -112.0000 -120.0000 26

#__ type_ start__ end____ width___ exp.time_
  7 omega   34.00   90.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -       90.5000 -112.0000  -30.0000 56

#__ type_ start__ end____ width___ exp.time_
  8 omega   18.00   51.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -       90.5000  -38.0000  -30.0000 33

#__ type_ start__ end____ width___ exp.time_
  9 omega   19.00   65.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -       90.5000 -112.0000 -180.0000 46

#__ type_ start__ end____ width___ exp.time_
 10 omega   29.00  115.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -       90.5000  -92.0000 -180.0000 86

#__ type_ start__ end____ width___ exp.time_
 11 omega   71.00   98.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -       90.5000  -92.0000  150.0000 27

#__ type_ start__ end____ width___ exp.time_
 12 omega   18.00   68.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -       90.5000  -38.0000    0.0000 50

#__ type_ start__ end____ width___ exp.time_
 13 omega   60.00  163.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -       90.5000   38.0000  -60.0000 103

#__ type_ start__ end____ width___ exp.time_
 14 omega   65.00  138.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -       90.5000   64.0000 -150.0000 73

#__ type_ start__ end____ width___ exp.time_
 15 omega   67.00   92.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -       90.5000 -117.0000  168.0000 25

#__ type_ start__ end____ width___ exp.time_
 16 omega   25.00   53.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -       90.5000 -117.0000  168.0000 28

#__ type_ start__ end____ width___ exp.time_
 17 omega  113.00  158.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -       90.5000  112.0000   90.0000 45

#__ type_ start__ end____ width___ exp.time_
 18 omega   21.00   49.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -       90.5000  -50.0000 -150.0000 28

#__ type_ start__ end____ width___ exp.time_
 19 omega   53.00   79.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -       90.5000  -50.0000 -150.0000 26

#__ type_ start__ end____ width___ exp.time_
 20 omega  138.00  163.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -       90.5000  112.0000    0.0000 25

#__ type_ start__ end____ width___ exp.time_
 21 omega   35.00   66.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -       90.5000  -25.0000    0.0000 31

#__ type_ start__ end____ width___ exp.time_
 22 omega   50.00  100.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -       90.5000  178.0000 -180.0000 50
;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0094170000
_diffrn_orient_matrix_UB_12      0.0724616000
_diffrn_orient_matrix_UB_13      0.0453974000
_diffrn_orient_matrix_UB_21      0.0089599000
_diffrn_orient_matrix_UB_22      0.0455427000
_diffrn_orient_matrix_UB_23      -0.0712663000
_diffrn_orient_matrix_UB_31      -0.0842450000
_diffrn_orient_matrix_UB_32      0.0128998000
_diffrn_orient_matrix_UB_33      -0.0033224000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              14
_reflns_limit_h_min              -20
_reflns_limit_k_max              19
_reflns_limit_k_min              0
_reflns_limit_l_max              20
_reflns_limit_l_min              -13
_reflns_number_gt                7578
_reflns_number_total             8700
_reflns_odcompleteness_completeness 99.68
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     59.94
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_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    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.6430
_refine_diff_density_min         -0.4965
_refine_diff_density_rms         0.0441
_refine_ls_d_res_high            0.8891
_refine_ls_d_res_low             12.8891
_refine_ls_goodness_of_fit_ref   1.0616
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    116
_refine_ls_number_parameters     696
_refine_ls_number_reflns         8700
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0559
_refine_ls_R_factor_gt           0.0498
_refine_ls_restrained_S_all      1.0616
_refine_ls_shift/su_max          0.0002
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0681P)²+2.4663P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1319
_refine_ls_wR_factor_ref         0.1382
_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:
 C28(H28), C43(H43), C44(H44), C50(H50)
2.b Secondary CH2 refined with riding coordinates:
 C35(H35a,H35b), C37(H37a,H37b), C47(H47a,H47b), C52(H52a,H52b)
2.c Aromatic/amide H refined with riding coordinates:
 N9(H9), N10(H10), N11(H11), N12(H12), C1(H1), C13(H13), C19(H19), C21(H21),
 C22(H22), C23(H23), C24(H24), C25(H25), C26(H26), C27(H27), C29(H29), C33(H33),
  C34(H34), C38(H38), C39(H39), C40(H40), C41(H41), C46(H46), C49(H49), C51(H51)
2.d Idealised Me refined as rotating group:
 C5(H5a,H5b,H5c), C6(H6a,H6b,H6c), C7(H7a,H7b,H7c), C1A(H1Aa,H1Ab,H1Ac),
 C1B(H1Ba,H1Bb,H1Bc), C1C(H1Ca,H1Cb,H1Cc), C1D(H1Da,H1Db,H1Dc), C1E(H1Ea,H1Eb,
 H1Ec), C1F(H1Fa,H1Fb,H1Fc), C1G(H1Ga,H1Gb,H1Gc), C1H(H1Ha,H1Hb,H1Hc), C1I(H1Ia,
 H1Ib,H1Ic)
;
_atom_sites_solution_primary     iterative
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 0.51579(7) 0.59559(7) 0.35698(6) 0.0357(3) Uani 1.000000 .
O2 O 0.28529(7) 0.09104(8) 0.33300(7) 0.0389(3) Uani 1.000000 .
O3 O -0.03248(7) 0.40633(8) 0.52958(7) 0.0393(3) Uani 1.000000 .
O4 O 0.66958(7) 0.42329(8) 0.34367(7) 0.0426(3) Uani 1.000000 .
O5 O 0.63750(7) 0.61027(8) 0.38064(7) 0.0418(3) Uani 1.000000 .
O6 O 0.09027(8) 0.39876(8) 0.55031(7) 0.0442(3) Uani 1.000000 .
O7 O 0.68584(7) 0.43063(8) 0.22144(7) 0.0431(3) Uani 1.000000 .
O8 O 0.26880(7) 0.07781(8) 0.45462(7) 0.0438(3) Uani 1.000000 .
N9 N 0.72212(9) 0.64002(11) 0.26323(9) 0.0434(4) Uani 1.000000 .
H9 H 0.71937(9) 0.63192(11) 0.30966(9) 0.0520(5) Uiso 1.000000 R
N10 N 0.56805(9) 0.39093(10) 0.13882(8) 0.0390(4) Uani 1.000000 .
H10 H 0.61235(9) 0.40846(10) 0.14121(8) 0.0468(5) Uiso 1.000000 R
N11 N 0.17302(9) 0.36383(10) 0.43342(9) 0.0425(4) Uani 1.000000 .
H11 H 0.17110(9) 0.37692(10) 0.47879(9) 0.0510(5) Uiso 1.000000 R
N12 N 0.38879(9) 0.10963(10) 0.53889(8) 0.0409(4) Uani 1.000000 .
H12 H 0.34426(9) 0.09274(10) 0.53618(8) 0.0490(5) Uiso 1.000000 R
N1 N 0.47804(9) 0.59169(10) 0.17632(9) 0.0434(4) Uani 1.000000 .
C2 C 0.10895(9) 0.34683(11) 0.31651(9) 0.0318(4) Uani 1.000000 .
C3 C 0.45431(10) 0.35893(10) 0.20235(9) 0.0317(4) Uani 1.000000 .
C4 C 0.50269(10) 0.14123(10) 0.47532(9) 0.0318(4) Uani 1.000000 .
N5 N 0.46276(9) 0.10723(11) 0.28890(9) 0.0480(4) Uani 1.000000 .
N6 N -0.07444(9) 0.39238(11) 0.34880(9) 0.0484(4) Uani 1.000000 .
N7 N 0.49183(9) 0.39224(10) 0.38731(9) 0.0450(4) Uani 1.000000 .
C8 C 0.59343(10) 0.61256(10) 0.25793(9) 0.0309(4) Uani 1.000000 .
C9 C 0.66003(9) 0.64725(11) 0.14441(10) 0.0341(4) Uani 1.000000 .
C10 C 0.53302(10) 0.38491(10) 0.20196(10) 0.0314(4) Uani 1.000000 .
C11 C 0.38843(10) 0.10291(10) 0.40859(10) 0.0312(4) Uani 1.000000 .
C1 C 0.51999(10) 0.21301(11) 0.45098(10) 0.0380(4) Uani 1.000000 .
H1 H 0.48233(10) 0.24620(11) 0.43802(10) 0.0456(5) Uiso 1.000000 R
C13 C 0.08827(10) 0.27538(11) 0.29469(10) 0.0380(4) Uani 1.000000 .
H13 H 0.07701(10) 0.23935(11) 0.32982(10) 0.0456(5) Uiso 1.000000 R
C14 C 0.04309(10) 0.38481(10) 0.42947(10) 0.0324(4) Uani 1.000000 .
C15 C 0.66003(10) 0.63197(10) 0.22501(10) 0.0324(4) Uani 1.000000 .
C16 C 0.10986(10) 0.36631(10) 0.39628(10) 0.0321(4) Uani 1.000000 .
C17 C 0.42368(10) 0.11660(10) 0.47588(10) 0.0314(4) Uani 1.000000 .
C18 C 0.58609(10) 0.60566(10) 0.33662(10) 0.0317(4) Uani 1.000000 .
C19 C 0.43788(11) 0.28607(11) 0.22366(11) 0.0408(5) Uani 1.000000 .
H19 H 0.47591(11) 0.25285(11) 0.23537(11) 0.0489(5) Uiso 1.000000 R
C20 C 0.56781(10) 0.40067(10) 0.26883(10) 0.0313(4) Uani 1.000000 .
C21 C 0.67471(11) 0.59139(12) 0.09381(10) 0.0397(5) Uani 1.000000 .
H21 H 0.68792(11) 0.54351(12) 0.10960(10) 0.0477(5) Uiso 1.000000 R
C22 C 0.10075(10) 0.31063(12) 0.16874(10) 0.0403(5) Uani 1.000000 .
H22 H 0.09868(10) 0.29833(12) 0.11916(10) 0.0483(6) Uiso 1.000000 R
C23 C 0.55935(10) 0.09236(11) 0.49443(10) 0.0357(4) Uani 1.000000 .
H23 H 0.54824(10) 0.04447(11) 0.51147(10) 0.0428(5) Uiso 1.000000 R
C24 C 0.08424(11) 0.25716(12) 0.22099(11) 0.0412(5) Uani 1.000000 .
H24 H 0.07043(11) 0.20899(12) 0.20664(11) 0.0494(6) Uiso 1.000000 R
C25 C 0.39743(10) 0.40836(11) 0.18560(11) 0.0382(4) Uani 1.000000 .
H25 H 0.40798(10) 0.45737(11) 0.17148(11) 0.0458(5) Uiso 1.000000 R
C26 C 0.59316(11) 0.23521(12) 0.44600(11) 0.0419(5) Uani 1.000000 .
H26 H 0.60453(11) 0.28355(12) 0.43037(11) 0.0503(6) Uiso 1.000000 R
C27 C 0.30849(11) 0.31155(12) 0.21074(10) 0.0404(5) Uani 1.000000 .
H27 H 0.25956(11) 0.29566(12) 0.21334(10) 0.0485(6) Uiso 1.000000 R
C28 C 0.54062(11) 0.37139(12) 0.06511(10) 0.0430(5) Uani 1.000000 .
H28 H 0.48686(11) 0.37861(12) 0.06381(10) 0.0516(6) Uiso 1.000000 R
C29 C 0.64044(11) 0.71843(12) 0.12034(10) 0.0423(5) Uani 1.000000 .
H29 H 0.63044(11) 0.75604(12) 0.15425(10) 0.0507(6) Uiso 1.000000 R
C30 C 0.03771(10) 0.39771(10) 0.50786(10) 0.0344(4) Uani 1.000000 .
C31 C 0.52975(10) 0.60149(10) 0.21247(10) 0.0323(4) Uani 1.000000 .
C32 C 0.30965(10) 0.08886(10) 0.40271(10) 0.0334(4) Uani 1.000000 .
C33 C 0.36499(11) 0.26274(12) 0.22750(11) 0.0434(5) Uani 1.000000 .
H33 H 0.35421(11) 0.21374(12) 0.24150(11) 0.0521(6) Uiso 1.000000 R
C34 C 0.64935(10) 0.18586(12) 0.46415(10) 0.0401(5) Uani 1.000000 .
H34 H 0.69848(10) 0.20073(12) 0.46011(10) 0.0481(6) Uiso 1.000000 R
C35 C -0.04396(11) 0.41206(12) 0.60822(10) 0.0399(5) Uani 1.000000 .
H35a H -0.02380(11) 0.36841(12) 0.63319(10) 0.0479(5) Uiso 1.000000 R
H35b H -0.01996(11) 0.45666(12) 0.62764(10) 0.0479(5) Uiso 1.000000 R
C36 C 0.52559(10) 0.39596(10) 0.33430(10) 0.0336(4) Uani 1.000000 .
C37 C 0.50256(11) 0.59049(12) 0.43538(10) 0.0414(5) Uani 1.000000 .
H37a H 0.52843(11) 0.54758(12) 0.45608(10) 0.0497(6) Uiso 1.000000 R
H37b H 0.51988(11) 0.63556(12) 0.46004(10) 0.0497(6) Uiso 1.000000 R
C38 C 0.12491(11) 0.40064(11) 0.26375(10) 0.0392(4) Uani 1.000000 .
H38 H 0.13865(11) 0.44888(11) 0.27793(10) 0.0470(5) Uiso 1.000000 R
C39 C 0.63572(11) 0.73368(13) 0.04602(11) 0.0472(5) Uani 1.000000 .
H39 H 0.62287(11) 0.78160(13) 0.03006(11) 0.0566(6) Uiso 1.000000 R
C40 C 0.64998(11) 0.67818(14) -0.00429(11) 0.0467(5) Uani 1.000000 .
H40 H 0.64642(11) 0.68842(14) -0.05425(11) 0.0560(6) Uiso 1.000000 R
C41 C 0.63257(10) 0.11461(12) 0.48822(11) 0.0396(5) Uani 1.000000 .
H41 H 0.67043(10) 0.08133(12) 0.50035(11) 0.0475(5) Uiso 1.000000 R
C42 C -0.02218(11) 0.38854(11) 0.38498(10) 0.0352(4) Uani 1.000000 .
C43 C 0.24597(11) 0.34141(13) 0.40643(11) 0.0461(5) Uani 1.000000 .
H43 H 0.24102(11) 0.32385(13) 0.35565(11) 0.0553(6) Uiso 1.000000 R
C44 C 0.79549(11) 0.66131(14) 0.23529(11) 0.0479(5) Uani 1.000000 .
H44 H 0.79436(11) 0.65965(14) 0.18153(11) 0.0575(6) Uiso 1.000000 R
C45 C 0.43037(10) 0.10617(11) 0.34270(10) 0.0340(4) Uani 1.000000 .
C46 C 0.32453(11) 0.38420(12) 0.19003(12) 0.0429(5) Uani 1.000000 .
H46 H 0.28621(11) 0.41730(12) 0.17894(12) 0.0515(6) Uiso 1.000000 R
C47 C 0.20555(10) 0.08845(12) 0.32153(11) 0.0409(5) Uani 1.000000 .
H47a H 0.18448(10) 0.04604(12) 0.34742(11) 0.0491(6) Uiso 1.000000 R
H47b H 0.18278(10) 0.13414(12) 0.33954(11) 0.0491(6) Uiso 1.000000 R
C48 C 0.64563(10) 0.41994(11) 0.27417(10) 0.0347(4) Uani 1.000000 .
C49 C 0.12034(11) 0.38234(12) 0.19015(10) 0.0428(5) Uani 1.000000 .
H49 H 0.13051(11) 0.41854(12) 0.15486(10) 0.0514(6) Uiso 1.000000 R
C50 C 0.41645(11) 0.12711(13) 0.61310(10) 0.0466(5) Uani 1.000000 .
H50 H 0.46840(11) 0.14252(13) 0.61008(10) 0.0560(6) Uiso 1.000000 R
C51 C 0.66961(11) 0.60720(13) 0.01938(11) 0.0456(5) Uani 1.000000 .
H51 H 0.67947(11) 0.56976(13) -0.01476(11) 0.0548(6) Uiso 1.000000 R
C52 C 0.74753(11) 0.44056(15) 0.35479(12) 0.0542(6) Uani 1.000000 .
H52a H 0.77798(11) 0.40323(15) 0.33073(12) 0.0651(7) Uiso 1.000000 R
H52b H 0.75894(11) 0.48944(15) 0.33428(12) 0.0651(7) Uiso 1.000000 R
C5 C 0.42096(11) 0.58185(14) 0.44451(11) 0.0478(5) Uani 1.000000 .
H5a H 0.40458(18) 0.5372(5) 0.4197(7) 0.0718(8) Uiso 1.000000 GR
H5b H 0.40974(14) 0.5781(9) 0.49577(12) 0.0718(8) Uiso 1.000000 GR
H5c H 0.39612(13) 0.6247(4) 0.4239(8) 0.0718(8) Uiso 1.000000 GR
C6 C -0.12605(12) 0.41649(13) 0.61876(11) 0.0463(5) Uani 1.000000 .
H6a H -0.14498(17) 0.4606(5) 0.5948(7) 0.0694(8) Uiso 1.000000 GR
H6b H -0.14912(14) 0.3727(4) 0.5980(8) 0.0694(8) Uiso 1.000000 GR
H6c H -0.13661(12) 0.4190(9) 0.67024(12) 0.0694(8) Uiso 1.000000 GR
C7 C 0.19257(11) 0.08067(14) 0.24097(12) 0.0505(6) Uani 1.000000 .
H7a H 0.2135(8) 0.1230(5) 0.21606(14) 0.0758(8) Uiso 1.000000 GR
H7b H 0.2155(8) 0.0354(5) 0.2239(2) 0.0758(8) Uiso 1.000000 GR
H7c H 0.14032(11) 0.0786(10) 0.23111(14) 0.0758(8) Uiso 1.000000 GR
C1A C 0.3730(2) 0.1893(2) 0.64524(18) 0.1082(14) Uani 1.000000 .
H1Aa H 0.3780(14) 0.2333(5) 0.6153(10) 0.162(2) Uiso 1.000000 GR
H1Ab H 0.3218(4) 0.1750(7) 0.6473(16) 0.162(2) Uiso 1.000000 GR
H1Ac H 0.3909(12) 0.1997(12) 0.6939(7) 0.162(2) Uiso 1.000000 GR
C1B C 0.5568(2) 0.29151(17) 0.04764(16) 0.0858(9) Uani 1.000000 .
H1Ba H 0.6094(2) 0.2841(3) 0.0464(13) 0.1287(14) Uiso 1.000000 GR
H1Bb H 0.5357(12) 0.25976(18) 0.0846(7) 0.1287(14) Uiso 1.000000 GR
H1Bc H 0.5357(12) 0.2791(4) 0.0006(6) 0.1287(14) Uiso 1.000000 GR
C1C C 0.76223(13) 0.4403(2) 0.43425(14) 0.0848(11) Uani 1.000000 .
H1Ca H 0.8137(3) 0.4503(15) 0.44321(15) 0.1272(16) Uiso 1.000000 GR
H1Cb H 0.7329(11) 0.4784(10) 0.4573(2) 0.1272(16) Uiso 1.000000 GR
H1Cc H 0.7496(13) 0.3921(5) 0.4541(3) 0.1272(16) Uiso 1.000000 GR
C1D C 0.27574(17) 0.27862(18) 0.4534(2) 0.0921(10) Uani 1.000000 .
H1Da H 0.2801(14) 0.2954(5) 0.5033(3) 0.1382(16) Uiso 1.000000 GR
H1Db H 0.2426(8) 0.2365(6) 0.4508(11) 0.1382(16) Uiso 1.000000 GR
H1Dc H 0.3235(7) 0.2639(10) 0.4359(9) 0.1382(16) Uiso 1.000000 GR
C1E C 0.57517(16) 0.42483(18) 0.01079(13) 0.0728(8) Uani 1.000000 .
H1Ea H 0.5620(10) 0.4755(2) 0.0231(7) 0.1092(12) Uiso 1.000000 GR
H1Eb H 0.62802(18) 0.4195(9) 0.0125(8) 0.1092(12) Uiso 1.000000 GR
H1Ec H 0.5574(9) 0.4134(8) -0.03776(19) 0.1092(12) Uiso 1.000000 GR
C1F C 0.29785(15) 0.40657(17) 0.4090(2) 0.0856(10) Uani 1.000000 .
H1Fa H 0.2778(7) 0.4470(5) 0.3801(11) 0.1284(15) Uiso 1.000000 GR
H1Fb H 0.3042(11) 0.4228(9) 0.4589(2) 0.1284(15) Uiso 1.000000 GR
H1Fc H 0.3448(5) 0.3918(4) 0.3895(13) 0.1284(15) Uiso 1.000000 GR
C1G C 0.4114(3) 0.05869(19) 0.65954(16) 0.1238(17) Uani 1.000000 .
H1Ga H 0.3609(4) 0.0422(12) 0.6614(16) 0.186(3) Uiso 1.000000 GR
H1Gb H 0.4414(16) 0.0196(7) 0.6390(11) 0.186(3) Uiso 1.000000 GR
H1Gc H 0.429(2) 0.0700(6) 0.7083(6) 0.186(3) Uiso 1.000000 GR
C1H C 0.85100(17) 0.6084(2) 0.2624(3) 0.137(2) Uani 1.000000 .
H1Ha H 0.8521(16) 0.6095(17) 0.3151(3) 0.206(3) Uiso 1.000000 GR
H1Hb H 0.8387(13) 0.5587(4) 0.2460(19) 0.206(3) Uiso 1.000000 GR
H1Hc H 0.8987(4) 0.6222(14) 0.2440(19) 0.206(3) Uiso 1.000000 GR
C1I C 0.8136(2) 0.7362(2) 0.2587(4) 0.194(3) Uani 1.000000 .
H1Ia H 0.7729(14) 0.7691(7) 0.248(3) 0.290(5) Uiso 1.000000 GR
H1Ib H 0.823(3) 0.7363(6) 0.3106(7) 0.290(5) Uiso 1.000000 GR
H1Ic H 0.857(2) 0.7532(13) 0.233(3) 0.290(5) 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 C18 1.339(2) . ?
O1 C37 1.453(2) . ?
O2 C32 1.341(2) . ?
O2 C47 1.455(2) . ?
O3 C30 1.341(2) . ?
O3 C35 1.453(2) . ?
O4 C48 1.336(2) . ?
O4 C52 1.454(2) . ?
O5 C18 1.224(2) . ?
O6 C30 1.219(2) . ?
O7 C48 1.225(2) . ?
O8 C32 1.221(2) . ?
N9 C15 1.323(2) . ?
N9 C44 1.474(2) . ?
N10 C10 1.322(2) . ?
N10 C28 1.469(2) . ?
N11 C16 1.322(2) . ?
N11 C43 1.466(3) . ?
N12 C17 1.321(2) . ?
N12 C50 1.470(3) . ?
N1 C31 1.151(2) . ?
C2 C13 1.383(3) . ?
C2 C16 1.494(2) . ?
C2 C38 1.389(3) . ?
C3 C10 1.496(3) . ?
C3 C19 1.387(3) . ?
C3 C25 1.385(3) . ?
C4 C1 1.389(3) . ?
C4 C17 1.494(3) . ?
C4 C23 1.386(3) . ?
N5 C45 1.146(2) . ?
N6 C42 1.149(2) . ?
N7 C36 1.149(2) . ?
C8 C15 1.393(3) . ?
C8 C18 1.446(3) . ?
C8 C31 1.425(3) . ?
C9 C15 1.494(3) . ?
C9 C21 1.383(3) . ?
C9 C29 1.386(3) . ?
C10 C20 1.394(3) . ?
C11 C17 1.398(3) . ?
C11 C32 1.448(3) . ?
C11 C45 1.427(3) . ?
C1 C26 1.384(3) . ?
C13 C24 1.383(3) . ?
C14 C16 1.394(3) . ?
C14 C30 1.451(3) . ?
C14 C42 1.426(3) . ?
C19 C33 1.383(3) . ?
C20 C36 1.424(3) . ?
C20 C48 1.450(3) . ?
C21 C51 1.387(3) . ?
C22 C24 1.381(3) . ?
C22 C49 1.380(3) . ?
C23 C41 1.387(3) . ?
C25 C46 1.389(3) . ?
C26 C34 1.380(3) . ?
C27 C33 1.373(3) . ?
C27 C46 1.379(3) . ?
C28 C1B 1.487(4) . ?
C28 C1E 1.512(3) . ?
C29 C39 1.383(3) . ?
C34 C41 1.377(3) . ?
C35 C6 1.499(3) . ?
C37 C5 1.493(3) . ?
C38 C49 1.382(3) . ?
C39 C40 1.374(3) . ?
C40 C51 1.381(3) . ?
C43 C1D 1.504(4) . ?
C43 C1F 1.492(4) . ?
C44 C1H 1.459(4) . ?
C44 C1I 1.436(4) . ?
C47 C7 1.491(3) . ?
C50 C1A 1.481(4) . ?
C50 C1G 1.486(4) . ?
C52 C1C 1.470(3) . ?

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
C37 O1 C18 116.47(14) . . ?
C47 O2 C32 116.81(14) . . ?
C35 O3 C30 116.31(15) . . ?
C52 O4 C48 116.52(15) . . ?
C44 N9 C15 127.38(16) . . ?
C28 N10 C10 128.02(16) . . ?
C43 N11 C16 127.72(16) . . ?
C50 N12 C17 128.21(16) . . ?
C16 C2 C13 119.58(16) . . ?
C38 C2 C13 119.50(17) . . ?
C38 C2 C16 120.84(17) . . ?
C19 C3 C10 119.78(17) . . ?
C25 C3 C10 120.42(17) . . ?
C25 C3 C19 119.70(17) . . ?
C17 C4 C1 119.35(16) . . ?
C23 C4 C1 119.34(17) . . ?
C23 C4 C17 121.20(17) . . ?
C18 C8 C15 122.37(16) . . ?
C31 C8 C15 118.69(16) . . ?
C31 C8 C18 118.91(16) . . ?
C21 C9 C15 121.74(18) . . ?
C29 C9 C15 118.39(17) . . ?
C29 C9 C21 119.76(17) . . ?
C3 C10 N10 119.48(16) . . ?
C20 C10 N10 121.89(16) . . ?
C20 C10 C3 118.62(15) . . ?
C32 C11 C17 122.32(16) . . ?
C45 C11 C17 119.32(16) . . ?
C45 C11 C32 118.30(16) . . ?
C26 C1 C4 120.10(18) . . ?
C24 C13 C2 120.43(18) . . ?
C30 C14 C16 122.04(17) . . ?
C42 C14 C16 118.61(16) . . ?
C42 C14 C30 119.31(16) . . ?
C8 C15 N9 122.15(16) . . ?
C9 C15 N9 119.35(16) . . ?
C9 C15 C8 118.44(16) . . ?
C2 C16 N11 119.46(16) . . ?
C14 C16 N11 122.16(16) . . ?
C14 C16 C2 118.36(16) . . ?
C4 C17 N12 119.83(16) . . ?
C11 C17 N12 121.93(16) . . ?
C11 C17 C4 118.23(15) . . ?
O5 C18 O1 122.93(16) . . ?
C8 C18 O1 112.46(15) . . ?
C8 C18 O5 124.58(16) . . ?
C33 C19 C3 120.09(19) . . ?
C36 C20 C10 118.65(16) . . ?
C48 C20 C10 122.37(16) . . ?
C48 C20 C36 118.97(16) . . ?
C51 C21 C9 119.6(2) . . ?
C49 C22 C24 119.95(18) . . ?
C41 C23 C4 120.23(18) . . ?
C22 C24 C13 119.88(19) . . ?
C46 C25 C3 119.53(18) . . ?
C34 C26 C1 120.23(19) . . ?
C46 C27 C33 119.79(18) . . ?
C1B C28 N10 110.9(2) . . ?
C1E C28 N10 108.15(17) . . ?
C1E C28 C1B 112.3(2) . . ?
C39 C29 C9 120.2(2) . . ?
O6 C30 O3 122.97(17) . . ?
C14 C30 O3 112.39(16) . . ?
C14 C30 O6 124.61(17) . . ?
C8 C31 N1 179.04(19) . . ?
O8 C32 O2 122.88(16) . . ?
C11 C32 O2 112.26(15) . . ?
C11 C32 O8 124.84(17) . . ?
C27 C33 C19 120.34(19) . . ?
C41 C34 C26 119.93(18) . . ?
C6 C35 O3 106.29(15) . . ?
C20 C36 N7 179.67(19) . . ?
C5 C37 O1 106.70(15) . . ?
C49 C38 C2 119.88(19) . . ?
C40 C39 C29 120.1(2) . . ?
C51 C40 C39 119.94(18) . . ?
C34 C41 C23 120.14(18) . . ?
C14 C42 N6 179.1(2) . . ?
C1D C43 N11 109.2(2) . . ?
C1F C43 N11 110.1(2) . . ?
C1F C43 C1D 109.8(2) . . ?
C1H C44 N9 109.6(2) . . ?
C1I C44 N9 109.9(2) . . ?
C1I C44 C1H 110.1(4) . . ?
C11 C45 N5 178.0(2) . . ?
C27 C46 C25 120.55(19) . . ?
C7 C47 O2 106.92(16) . . ?
O7 C48 O4 123.18(17) . . ?
C20 C48 O4 112.32(16) . . ?
C20 C48 O7 124.49(17) . . ?
C38 C49 C22 120.35(18) . . ?
C1A C50 N12 110.2(2) . . ?
C1G C50 N12 109.1(2) . . ?
C1G C50 C1A 110.6(3) . . ?
C40 C51 C21 120.4(2) . . ?
C1C C52 O4 107.62(19) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
