# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
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# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_sf20170406_xmm_0m
_database_code_depnum_ccdc_archive 'CCDC 1810981'
_audit_update_record             
;
2017-12-13 deposited with the CCDC.
2018-02-01 downloaded from the CCDC.
;
_audit_creation_date             2017-04-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5324)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H28 N2 O2'
_chemical_formula_sum            'C32 H28 N2 O2'
_chemical_formula_weight         472.56
_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 0.0033 0.0016 '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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.672(3)
_cell_length_b                   17.459(4)
_cell_length_c                   23.660(5)
_cell_angle_alpha                90
_cell_angle_beta                 92.451(3)
_cell_angle_gamma                90
_cell_volume                     5642(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    5812
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.79
_cell_measurement_theta_min      2.52
_shelx_estimated_absorpt_T_max   0.993
_shelx_estimated_absorpt_T_min   0.960
_exptl_absorpt_coefficient_mu    0.069
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6626
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2008/1 (Bruker,2008) was used for absorption correction. wR2(int) was 0.0597 before and 0.0444 after correction. The Ratio of minimum to maximum transmission is 0.8887. The λ/2 correction factor is 0.0015.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.113
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2000
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0320
_diffrn_reflns_av_unetI/netI     0.0437
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            27698
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.487
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5870
_reflns_number_total             9858
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_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         0.896
_refine_diff_density_min         -0.252
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     672
_refine_ls_number_reflns         9858
_refine_ls_number_restraints     50
_refine_ls_R_factor_all          0.1154
_refine_ls_R_factor_gt           0.0721
_refine_ls_restrained_S_all      1.014
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1349P)²+1.7626P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2058
_refine_ls_wR_factor_ref         0.2453
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O4-C65 = O5-C64
 1.48 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C63 \\sim O5 \\sim O4 \\sim C64 \\sim C65: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02
4. Others
 Fixed Sof: O4(0.5) H4(0.5) O5(0.5) H5(0.5) H63A(0.5) H63B(0.5) H63C(0.5)
 H63D(0.5) C64(0.5) H64A(0.5) H64B(0.5) C65(0.5) H65A(0.5) H65B(0.5)
5.a Ternary CH refined with riding coordinates:
 C50(H50), C18(H18)
5.b Secondary CH2 refined with riding coordinates:
 C63(H63A,H63B), C63(H63C,H63D), C64(H64A,H64B), C65(H65A,H65B), C31(H31A,
 H31B), C32(H32A,H32B)
5.c Aromatic/amide H refined with riding coordinates:
 N3(H3), N4(H4A), C34(H34), C35(H35), C36(H36), C37(H37), C44(H44), C45(H45),
 C46(H46), C52(H52), C53(H53), C54(H54), C55(H55), C56(H56), C58(H58), C59(H59),
  C60(H60), C61(H61), C62(H62), N1(H1), N2(H2A), C2(H2B), C3(H3A), C4(H4B),
 C5(H5A), C12(H12), C13(H13), C14(H14), C20(H20), C21(H21), C22(H22), C23(H23),
 C24(H24), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30)
5.d Idealised Me refined as rotating group:
 C49(H49A,H49B,H49C), C17(H17A,H17B,H17C)
5.e Idealised tetrahedral OH refined as rotating group:
 O4(H4), O5(H5), O2(H2)
;
_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
O3 O 0.91700(14) 0.70539(12) 0.54955(9) 0.0598(6) Uani 1 1 d . . . . .
O4 O 0.6057(7) 0.4685(7) 0.7369(4) 0.157(3) Uani 0.5 1 d D U P A 2
H4 H 0.665096 0.461910 0.737611 0.236 Uiso 0.5 1 calc GR . P A 2
O5 O 0.5204(5) 0.4711(5) 0.7186(4) 0.141(3) Uani 0.5 1 d D U P B 1
H5 H 0.475652 0.502353 0.716063 0.211 Uiso 0.5 1 calc GR . P B 1
N3 N 0.9693(2) 0.35761(15) 0.69706(11) 0.0669(7) Uani 1 1 d . . . . .
H3 H 1.010882 0.342707 0.723058 0.080 Uiso 1 1 calc R . . . .
N4 N 0.86799(16) 0.56162(13) 0.60136(9) 0.0476(6) Uani 1 1 d . . . . .
H4A H 0.930626 0.563687 0.599550 0.057 Uiso 1 1 calc R . . . .
C33 C 0.9320(2) 0.31303(18) 0.65314(13) 0.0589(8) Uani 1 1 d . . . . .
C34 C 0.9482(3) 0.2364(2) 0.64001(16) 0.0736(10) Uani 1 1 d . . . . .
H34 H 0.991488 0.206287 0.661743 0.088 Uiso 1 1 calc R . . . .
C35 C 0.8972(3) 0.2072(2) 0.59344(18) 0.0837(11) Uani 1 1 d . . . . .
H35 H 0.905074 0.155897 0.584213 0.100 Uiso 1 1 calc R . . . .
C36 C 0.8342(3) 0.2523(2) 0.55966(17) 0.0817(11) Uani 1 1 d . . . . .
H36 H 0.801906 0.230847 0.528112 0.098 Uiso 1 1 calc R . . . .
C37 C 0.8192(2) 0.3282(2) 0.57234(13) 0.0636(8) Uani 1 1 d . . . . .
H37 H 0.777575 0.358224 0.549490 0.076 Uiso 1 1 calc R . . . .
C38 C 0.8672(2) 0.35889(17) 0.61980(12) 0.0552(8) Uani 1 1 d . . . . .
C39 C 0.8678(2) 0.43361(16) 0.64557(12) 0.0529(7) Uani 1 1 d . . . . .
C40 C 0.9292(2) 0.42992(17) 0.69259(12) 0.0590(8) Uani 1 1 d . . . . .
C41 C 0.8159(2) 0.50136(17) 0.62400(11) 0.0510(7) Uani 1 1 d . . . . .
C42 C 0.7188(2) 0.5184(2) 0.62039(14) 0.0674(9) Uani 1 1 d . . . . .
C43 C 0.7097(2) 0.5919(2) 0.59375(15) 0.0699(9) Uani 1 1 d . . . . .
C44 C 0.6307(3) 0.6398(3) 0.5796(2) 0.1190(19) Uani 1 1 d . . . . .
H44 H 0.567245 0.625347 0.587488 0.143 Uiso 1 1 calc R . . . .
C45 C 0.6480(3) 0.7075(3) 0.5544(3) 0.134(2) Uani 1 1 d . . . . .
H45 H 0.595024 0.738626 0.544045 0.161 Uiso 1 1 calc R . . . .
C46 C 0.7424(3) 0.7328(2) 0.54304(19) 0.0926(13) Uani 1 1 d . . . . .
H46 H 0.751419 0.780102 0.525940 0.111 Uiso 1 1 calc R . . . .
C47 C 0.8211(2) 0.68744(18) 0.55732(13) 0.0556(8) Uani 1 1 d . . . . .
C48 C 0.80391(19) 0.61718(17) 0.58241(12) 0.0507(7) Uani 1 1 d . . . . .
C49 C 0.9375(3) 0.7769(2) 0.52335(17) 0.0829(11) Uani 1 1 d . . . . .
H49A H 0.905086 0.778890 0.486581 0.124 Uiso 1 1 calc GR . . . .
H49B H 1.006866 0.781949 0.519628 0.124 Uiso 1 1 calc GR . . . .
H49C H 0.914409 0.817989 0.546216 0.124 Uiso 1 1 calc GR . . . .
C50 C 0.9468(3) 0.49105(18) 0.73690(13) 0.0665(9) Uani 1 1 d . . . . .
H50 H 0.926312 0.539016 0.718428 0.080 Uiso 1 1 calc R . . . .
C51 C 0.8804(3) 0.4823(2) 0.78632(14) 0.0725(10) Uani 1 1 d . . . . .
C52 C 0.8379(4) 0.4144(3) 0.80104(18) 0.1022(14) Uani 1 1 d . . . . .
H52 H 0.851770 0.370263 0.780888 0.123 Uiso 1 1 calc R . . . .
C53 C 0.7742(5) 0.4099(3) 0.8455(2) 0.1296(19) Uani 1 1 d . . . . .
H53 H 0.747671 0.362799 0.855005 0.155 Uiso 1 1 calc R . . . .
C54 C 0.7506(5) 0.4735(4) 0.8749(2) 0.1295(19) Uani 1 1 d . . . . .
H54 H 0.706463 0.470893 0.903670 0.155 Uiso 1 1 calc R . . . .
C55 C 0.7936(5) 0.5420(4) 0.8612(2) 0.137(2) Uani 1 1 d . . . . .
H55 H 0.779466 0.585858 0.881632 0.165 Uiso 1 1 calc R . . . .
C56 C 0.8579(4) 0.5464(3) 0.8173(2) 0.1071(15) Uani 1 1 d . . . . .
H56 H 0.886059 0.593181 0.808639 0.129 Uiso 1 1 calc R . . . .
C57 C 1.0553(3) 0.50173(18) 0.75254(14) 0.0661(9) Uani 1 1 d . . . . .
C58 C 1.0978(3) 0.4857(2) 0.80513(15) 0.0845(12) Uani 1 1 d . . . . .
H58 H 1.059784 0.467169 0.833800 0.101 Uiso 1 1 calc R . . . .
C59 C 1.1980(4) 0.4973(2) 0.8152(2) 0.0978(14) Uani 1 1 d . . . . .
H59 H 1.226082 0.486006 0.850681 0.117 Uiso 1 1 calc R . . . .
C60 C 1.2558(4) 0.5247(3) 0.7743(2) 0.1003(14) Uani 1 1 d . . . . .
H60 H 1.322518 0.532019 0.781716 0.120 Uiso 1 1 calc R . . . .
C61 C 1.2144(3) 0.5414(3) 0.72217(19) 0.0957(13) Uani 1 1 d . . . . .
H61 H 1.252623 0.560530 0.693819 0.115 Uiso 1 1 calc R . . . .
C62 C 1.1159(3) 0.5296(2) 0.71192(16) 0.0823(11) Uani 1 1 d . . . . .
H62 H 1.088741 0.540759 0.676155 0.099 Uiso 1 1 calc R . . . .
C63 C 0.6369(3) 0.4710(3) 0.6407(2) 0.1095(15) Uani 1 1 d . U . . .
H63A H 0.656047 0.417650 0.644262 0.131 Uiso 0.5 1 calc R . P C 1
H63B H 0.579787 0.474672 0.615068 0.131 Uiso 0.5 1 calc R . P C 1
H63C H 0.596962 0.457322 0.607342 0.131 Uiso 0.5 1 calc R . P D 2
H63D H 0.666167 0.423767 0.654878 0.131 Uiso 0.5 1 calc R . P D 2
C64 C 0.6140(8) 0.5090(9) 0.7047(6) 0.119(3) Uani 0.5 1 d D U P B 1
H64A H 0.665807 0.496832 0.732513 0.142 Uiso 0.5 1 calc R . P B 1
H64B H 0.606377 0.564169 0.702420 0.142 Uiso 0.5 1 calc R . P B 1
C65 C 0.5725(9) 0.4945(9) 0.6809(5) 0.127(3) Uani 0.5 1 d D U P A 2
H65A H 0.507923 0.473853 0.671635 0.153 Uiso 0.5 1 calc R . P A 2
H65B H 0.567905 0.549915 0.680638 0.153 Uiso 0.5 1 calc R . P A 2
O1 O 0.42236(14) 0.02301(11) 0.93702(9) 0.0586(5) Uani 1 1 d . . . . .
O2 O 0.1081(4) 0.2832(3) 0.7874(2) 0.1558(15) Uani 1 1 d . . . . .
H2 H 0.133569 0.245558 0.773486 0.234 Uiso 1 1 calc GR . . . .
N1 N 0.4703(2) 0.38616(15) 0.81653(11) 0.0644(7) Uani 1 1 d . . . . .
H1 H 0.507703 0.401269 0.790416 0.077 Uiso 1 1 calc R . . . .
N2 N 0.37342(17) 0.17751(13) 0.90120(9) 0.0508(6) Uani 1 1 d . . . . .
H2A H 0.435200 0.170955 0.897653 0.061 Uiso 1 1 calc R . . . .
C1 C 0.4437(2) 0.42945(18) 0.86190(13) 0.0606(8) Uani 1 1 d . . . . .
C2 C 0.4679(3) 0.5051(2) 0.87650(17) 0.0792(10) Uani 1 1 d . . . . .
H2B H 0.508235 0.534550 0.854458 0.095 Uiso 1 1 calc R . . . .
C3 C 0.4295(3) 0.5337(3) 0.92481(19) 0.0941(13) Uani 1 1 d . . . . .
H3A H 0.443353 0.584024 0.935283 0.113 Uiso 1 1 calc R . . . .
C4 C 0.3708(3) 0.4899(3) 0.95839(17) 0.0889(12) Uani 1 1 d . . . . .
H4B H 0.347095 0.511036 0.991214 0.107 Uiso 1 1 calc R . . . .
C5 C 0.3468(3) 0.4157(2) 0.94398(14) 0.0717(9) Uani 1 1 d . . . . .
H5A H 0.306822 0.386854 0.966632 0.086 Uiso 1 1 calc R . . . .
C6 C 0.3834(2) 0.38437(18) 0.89482(12) 0.0559(8) Uani 1 1 d . . . . .
C7 C 0.3743(2) 0.31147(18) 0.86742(12) 0.0543(7) Uani 1 1 d . . . . .
C8 C 0.4279(2) 0.31487(17) 0.81939(12) 0.0564(8) Uani 1 1 d . . . . .
C9 C 0.3223(2) 0.24395(18) 0.88751(11) 0.0530(7) Uani 1 1 d . . . . .
C10 C 0.2266(2) 0.2332(2) 0.89777(14) 0.0702(9) Uani 1 1 d . . . . .
C11 C 0.2172(2) 0.1570(2) 0.92027(15) 0.0714(10) Uani 1 1 d . . . . .
C12 C 0.1392(2) 0.1141(3) 0.9401(2) 0.1110(17) Uani 1 1 d . . . . .
H12 H 0.076591 0.134824 0.940685 0.133 Uiso 1 1 calc R . . . .
C13 C 0.1570(3) 0.0414(3) 0.9586(2) 0.1140(18) Uani 1 1 d . . . . .
H13 H 0.105498 0.013253 0.972539 0.137 Uiso 1 1 calc R . . . .
C14 C 0.2491(3) 0.0074(2) 0.95757(16) 0.0793(11) Uani 1 1 d . . . . .
H14 H 0.257828 -0.043116 0.969212 0.095 Uiso 1 1 calc R . . . .
C15 C 0.3274(2) 0.04935(19) 0.93907(12) 0.0557(8) Uani 1 1 d . . . . .
C16 C 0.3105(2) 0.12386(18) 0.92123(12) 0.0519(7) Uani 1 1 d . . . . .
C17 C 0.4384(3) -0.05589(18) 0.94810(14) 0.0678(9) Uani 1 1 d . . . . .
H17A H 0.406405 -0.085862 0.918762 0.102 Uiso 1 1 calc GR . . . .
H17B H 0.412383 -0.068945 0.983891 0.102 Uiso 1 1 calc GR . . . .
H17C H 0.507446 -0.066304 0.949170 0.102 Uiso 1 1 calc GR . . . .
C18 C 0.4363(2) 0.25614(17) 0.77351(12) 0.0578(8) Uani 1 1 d . . . . .
H18 H 0.418654 0.207197 0.790603 0.069 Uiso 1 1 calc R . . . .
C19 C 0.5420(3) 0.24703(17) 0.75682(13) 0.0618(8) Uani 1 1 d . . . . .
C20 C 0.6101(3) 0.2192(2) 0.79620(16) 0.0824(11) Uani 1 1 d . . . . .
H20 H 0.589465 0.206565 0.831968 0.099 Uiso 1 1 calc R . . . .
C21 C 0.7068(3) 0.2094(3) 0.7851(2) 0.1015(14) Uani 1 1 d . . . . .
H21 H 0.750527 0.190098 0.812726 0.122 Uiso 1 1 calc R . . . .
C22 C 0.7379(4) 0.2285(3) 0.7328(3) 0.1044(15) Uani 1 1 d . . . . .
H22 H 0.803404 0.222109 0.724698 0.125 Uiso 1 1 calc R . . . .
C23 C 0.6743(4) 0.2564(3) 0.6930(2) 0.1067(16) Uani 1 1 d . . . . .
H23 H 0.696432 0.269477 0.657596 0.128 Uiso 1 1 calc R . . . .
C24 C 0.5743(4) 0.2663(2) 0.70411(17) 0.0874(12) Uani 1 1 d . . . . .
H24 H 0.530753 0.285427 0.676327 0.105 Uiso 1 1 calc R . . . .
C25 C 0.3630(3) 0.26774(19) 0.72351(14) 0.0682(9) Uani 1 1 d . . . . .
C26 C 0.3388(4) 0.2071(2) 0.6886(2) 0.1081(16) Uani 1 1 d . . . . .
H26 H 0.368960 0.160083 0.695319 0.130 Uiso 1 1 calc R . . . .
C27 C 0.2722(5) 0.2138(3) 0.6446(2) 0.139(2) Uani 1 1 d . . . . .
H27 H 0.257111 0.171382 0.622117 0.167 Uiso 1 1 calc R . . . .
C28 C 0.2271(5) 0.2821(3) 0.6331(2) 0.135(2) Uani 1 1 d . . . . .
H28 H 0.181167 0.286856 0.603135 0.162 Uiso 1 1 calc R . . . .
C29 C 0.2513(5) 0.3428(3) 0.6666(2) 0.144(2) Uani 1 1 d . . . . .
H29 H 0.222789 0.390174 0.658737 0.173 Uiso 1 1 calc R . . . .
C30 C 0.3164(4) 0.3357(2) 0.71143(18) 0.1094(16) Uani 1 1 d . . . . .
H30 H 0.329642 0.378039 0.734406 0.131 Uiso 1 1 calc R . . . .
C31 C 0.1432(3) 0.2882(3) 0.8854(2) 0.1072(16) Uani 1 1 d . . . . .
H31A H 0.106152 0.293715 0.919236 0.129 Uiso 1 1 calc R . . . .
H31B H 0.170252 0.338028 0.876791 0.129 Uiso 1 1 calc R . . . .
C32 C 0.0760(4) 0.2651(4) 0.8384(3) 0.164(3) Uani 1 1 d . . . . .
H32A H 0.066087 0.210144 0.840183 0.197 Uiso 1 1 calc R . . . .
H32B H 0.013066 0.289517 0.843040 0.197 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
O3 C47 1.368(3) . ?
O3 C49 1.427(4) . ?
O4 H4 0.8200 . ?
O4 C65 1.454(8) . ?
O5 H5 0.8200 . ?
O5 C64 1.489(8) . ?
N3 H3 0.8600 . ?
N3 C33 1.379(4) . ?
N3 C40 1.379(4) . ?
N4 H4A 0.8600 . ?
N4 C41 1.391(4) . ?
N4 C48 1.370(3) . ?
C33 C34 1.394(5) . ?
C33 C38 1.410(4) . ?
C34 H34 0.9300 . ?
C34 C35 1.376(5) . ?
C35 H35 0.9300 . ?
C35 C36 1.393(6) . ?
C36 H36 0.9300 . ?
C36 C37 1.375(5) . ?
C37 H37 0.9300 . ?
C37 C38 1.385(4) . ?
C38 C39 1.440(4) . ?
C39 C40 1.366(4) . ?
C39 C41 1.460(4) . ?
C40 C50 1.508(4) . ?
C41 C42 1.359(4) . ?
C42 C43 1.432(5) . ?
C42 C63 1.490(5) . ?
C43 C44 1.395(5) . ?
C43 C48 1.398(4) . ?
C44 H44 0.9300 . ?
C44 C45 1.350(6) . ?
C45 H45 0.9300 . ?
C45 C46 1.401(6) . ?
C46 H46 0.9300 . ?
C46 C47 1.367(4) . ?
C47 C48 1.387(4) . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 H50 0.9800 . ?
C50 C51 1.519(5) . ?
C50 C57 1.525(5) . ?
C51 C52 1.372(6) . ?
C51 C56 1.379(5) . ?
C52 H52 0.9300 . ?
C52 C53 1.395(6) . ?
C53 H53 0.9300 . ?
C53 C54 1.357(7) . ?
C54 H54 0.9300 . ?
C54 C55 1.376(8) . ?
C55 H55 0.9300 . ?
C55 C56 1.393(7) . ?
C56 H56 0.9300 . ?
C57 C58 1.379(5) . ?
C57 C62 1.383(5) . ?
C58 H58 0.9300 . ?
C58 C59 1.395(6) . ?
C59 H59 0.9300 . ?
C59 C60 1.362(7) . ?
C60 H60 0.9300 . ?
C60 C61 1.365(6) . ?
C61 H61 0.9300 . ?
C61 C62 1.374(6) . ?
C62 H62 0.9300 . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C63 H63C 0.9700 . ?
C63 H63D 0.9700 . ?
C63 C64 1.695(15) . ?
C63 C65 1.385(13) . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
O1 C15 1.380(4) . ?
O1 C17 1.418(4) . ?
O2 H2 0.8200 . ?
O2 C32 1.341(7) . ?
N1 H1 0.8600 . ?
N1 C1 1.374(4) . ?
N1 C8 1.376(4) . ?
N2 H2A 0.8600 . ?
N2 C9 1.386(4) . ?
N2 C16 1.370(4) . ?
C1 C2 1.401(5) . ?
C1 C6 1.401(4) . ?
C2 H2B 0.9300 . ?
C2 C3 1.372(5) . ?
C3 H3A 0.9300 . ?
C3 C4 1.384(6) . ?
C4 H4B 0.9300 . ?
C4 C5 1.376(5) . ?
C5 H5A 0.9300 . ?
C5 C6 1.397(4) . ?
C6 C7 1.431(4) . ?
C7 C8 1.379(4) . ?
C7 C9 1.466(4) . ?
C8 C18 1.501(4) . ?
C9 C10 1.354(4) . ?
C10 C11 1.440(5) . ?
C10 C31 1.510(5) . ?
C11 C12 1.401(5) . ?
C11 C16 1.400(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.360(6) . ?
C13 H13 0.9300 . ?
C13 C14 1.393(6) . ?
C14 H14 0.9300 . ?
C14 C15 1.384(4) . ?
C15 C16 1.384(4) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18 0.9800 . ?
C18 C19 1.523(5) . ?
C18 C25 1.531(5) . ?
C19 C20 1.377(5) . ?
C19 C24 1.382(5) . ?
C20 H20 0.9300 . ?
C20 C21 1.369(6) . ?
C21 H21 0.9300 . ?
C21 C22 1.367(6) . ?
C22 H22 0.9300 . ?
C22 C23 1.347(7) . ?
C23 H23 0.9300 . ?
C23 C24 1.414(7) . ?
C24 H24 0.9300 . ?
C25 C26 1.374(5) . ?
C25 C30 1.372(5) . ?
C26 H26 0.9300 . ?
C26 C27 1.359(6) . ?
C27 H27 0.9300 . ?
C27 C28 1.364(6) . ?
C28 H28 0.9300 . ?
C28 C29 1.355(6) . ?
C29 H29 0.9300 . ?
C29 C30 1.362(6) . ?
C30 H30 0.9300 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32 1.468(8) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?

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
C47 O3 C49 117.8(2) . . ?
C65 O4 H4 109.5 . . ?
C64 O5 H5 109.5 . . ?
C33 N3 H3 125.5 . . ?
C33 N3 C40 109.0(3) . . ?
C40 N3 H3 125.5 . . ?
C41 N4 H4A 125.3 . . ?
C48 N4 H4A 125.3 . . ?
C48 N4 C41 109.3(2) . . ?
N3 C33 C34 130.7(3) . . ?
N3 C33 C38 107.7(3) . . ?
C34 C33 C38 121.5(3) . . ?
C33 C34 H34 121.5 . . ?
C35 C34 C33 117.0(4) . . ?
C35 C34 H34 121.5 . . ?
C34 C35 H35 119.0 . . ?
C34 C35 C36 122.0(4) . . ?
C36 C35 H35 119.0 . . ?
C35 C36 H36 119.6 . . ?
C37 C36 C35 120.9(4) . . ?
C37 C36 H36 119.6 . . ?
C36 C37 H37 120.7 . . ?
C36 C37 C38 118.7(3) . . ?
C38 C37 H37 120.7 . . ?
C33 C38 C39 106.6(3) . . ?
C37 C38 C33 119.9(3) . . ?
C37 C38 C39 133.5(3) . . ?
C38 C39 C41 126.3(3) . . ?
C40 C39 C38 107.1(3) . . ?
C40 C39 C41 126.5(3) . . ?
N3 C40 C50 122.9(3) . . ?
C39 C40 N3 109.5(3) . . ?
C39 C40 C50 127.4(3) . . ?
N4 C41 C39 119.9(2) . . ?
C42 C41 N4 108.9(3) . . ?
C42 C41 C39 131.1(3) . . ?
C41 C42 C43 106.9(3) . . ?
C41 C42 C63 127.1(3) . . ?
C43 C42 C63 126.0(3) . . ?
C44 C43 C42 134.0(3) . . ?
C44 C43 C48 118.3(3) . . ?
C48 C43 C42 107.6(3) . . ?
C43 C44 H44 120.6 . . ?
C45 C44 C43 118.8(4) . . ?
C45 C44 H44 120.6 . . ?
C44 C45 H45 118.6 . . ?
C44 C45 C46 122.8(4) . . ?
C46 C45 H45 118.6 . . ?
C45 C46 H46 120.3 . . ?
C47 C46 C45 119.5(4) . . ?
C47 C46 H46 120.3 . . ?
O3 C47 C48 116.2(2) . . ?
C46 C47 O3 125.6(3) . . ?
C46 C47 C48 118.2(3) . . ?
N4 C48 C43 107.2(3) . . ?
N4 C48 C47 130.4(3) . . ?
C47 C48 C43 122.4(3) . . ?
O3 C49 H49A 109.5 . . ?
O3 C49 H49B 109.5 . . ?
O3 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C40 C50 H50 105.1 . . ?
C40 C50 C51 112.4(3) . . ?
C40 C50 C57 112.4(3) . . ?
C51 C50 H50 105.1 . . ?
C51 C50 C57 115.7(3) . . ?
C57 C50 H50 105.1 . . ?
C52 C51 C50 123.8(3) . . ?
C52 C51 C56 117.4(4) . . ?
C56 C51 C50 118.8(4) . . ?
C51 C52 H52 119.2 . . ?
C51 C52 C53 121.7(4) . . ?
C53 C52 H52 119.2 . . ?
C52 C53 H53 119.7 . . ?
C54 C53 C52 120.6(5) . . ?
C54 C53 H53 119.7 . . ?
C53 C54 H54 120.7 . . ?
C53 C54 C55 118.5(5) . . ?
C55 C54 H54 120.7 . . ?
C54 C55 H55 119.6 . . ?
C54 C55 C56 120.8(5) . . ?
C56 C55 H55 119.6 . . ?
C51 C56 C55 120.9(5) . . ?
C51 C56 H56 119.5 . . ?
C55 C56 H56 119.5 . . ?
C58 C57 C50 124.2(4) . . ?
C58 C57 C62 117.2(4) . . ?
C62 C57 C50 118.6(3) . . ?
C57 C58 H58 120.1 . . ?
C57 C58 C59 119.8(4) . . ?
C59 C58 H58 120.1 . . ?
C58 C59 H59 119.1 . . ?
C60 C59 C58 121.7(4) . . ?
C60 C59 H59 119.1 . . ?
C59 C60 H60 120.5 . . ?
C59 C60 C61 119.0(5) . . ?
C61 C60 H60 120.5 . . ?
C60 C61 H61 120.2 . . ?
C60 C61 C62 119.5(5) . . ?
C62 C61 H61 120.2 . . ?
C57 C62 H62 118.6 . . ?
C61 C62 C57 122.8(4) . . ?
C61 C62 H62 118.6 . . ?
C42 C63 H63A 111.0 . . ?
C42 C63 H63B 111.0 . . ?
C42 C63 H63C 106.2 . . ?
C42 C63 H63D 106.2 . . ?
C42 C63 C64 103.9(5) . . ?
H63A C63 H63B 109.0 . . ?
H63C C63 H63D 106.4 . . ?
C64 C63 H63A 111.0 . . ?
C64 C63 H63B 111.0 . . ?
C65 C63 C42 124.4(8) . . ?
C65 C63 H63C 106.2 . . ?
C65 C63 H63D 106.2 . . ?
O5 C64 C63 102.5(9) . . ?
O5 C64 H64A 111.3 . . ?
O5 C64 H64B 111.3 . . ?
C63 C64 H64A 111.3 . . ?
C63 C64 H64B 111.3 . . ?
H64A C64 H64B 109.2 . . ?
O4 C65 H65A 109.6 . . ?
O4 C65 H65B 109.5 . . ?
C63 C65 O4 110.5(9) . . ?
C63 C65 H65A 109.6 . . ?
C63 C65 H65B 109.5 . . ?
H65A C65 H65B 108.1 . . ?
C15 O1 C17 117.1(2) . . ?
C32 O2 H2 109.5 . . ?
C1 N1 H1 125.3 . . ?
C1 N1 C8 109.4(3) . . ?
C8 N1 H1 125.3 . . ?
C9 N2 H2A 125.2 . . ?
C16 N2 H2A 125.2 . . ?
C16 N2 C9 109.6(2) . . ?
N1 C1 C2 130.0(3) . . ?
N1 C1 C6 107.9(3) . . ?
C6 C1 C2 122.1(3) . . ?
C1 C2 H2B 121.5 . . ?
C3 C2 C1 117.0(4) . . ?
C3 C2 H2B 121.5 . . ?
C2 C3 H3A 119.0 . . ?
C2 C3 C4 122.0(4) . . ?
C4 C3 H3A 119.0 . . ?
C3 C4 H4B 119.5 . . ?
C5 C4 C3 121.0(4) . . ?
C5 C4 H4B 119.5 . . ?
C4 C5 H5A 120.5 . . ?
C4 C5 C6 119.0(4) . . ?
C6 C5 H5A 120.5 . . ?
C1 C6 C7 106.8(3) . . ?
C5 C6 C1 118.9(3) . . ?
C5 C6 C7 134.3(3) . . ?
C6 C7 C9 127.0(3) . . ?
C8 C7 C6 107.2(3) . . ?
C8 C7 C9 125.7(3) . . ?
N1 C8 C7 108.6(3) . . ?
N1 C8 C18 122.4(3) . . ?
C7 C8 C18 128.8(3) . . ?
N2 C9 C7 120.1(3) . . ?
C10 C9 N2 108.9(3) . . ?
C10 C9 C7 131.0(3) . . ?
C9 C10 C11 107.3(3) . . ?
C9 C10 C31 127.2(3) . . ?
C11 C10 C31 125.5(3) . . ?
C12 C11 C10 134.3(3) . . ?
C16 C11 C10 107.0(3) . . ?
C16 C11 C12 118.7(3) . . ?
C11 C12 H12 120.7 . . ?
C13 C12 C11 118.6(4) . . ?
C13 C12 H12 120.7 . . ?
C12 C13 H13 118.6 . . ?
C12 C13 C14 122.7(4) . . ?
C14 C13 H13 118.6 . . ?
C13 C14 H14 120.3 . . ?
C15 C14 C13 119.5(4) . . ?
C15 C14 H14 120.3 . . ?
O1 C15 C14 125.2(3) . . ?
O1 C15 C16 116.6(2) . . ?
C14 C15 C16 118.2(3) . . ?
N2 C16 C11 107.3(3) . . ?
N2 C16 C15 130.5(3) . . ?
C15 C16 C11 122.2(3) . . ?
O1 C17 H17A 109.5 . . ?
O1 C17 H17B 109.5 . . ?
O1 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C8 C18 H18 105.6 . . ?
C8 C18 C19 111.2(3) . . ?
C8 C18 C25 113.6(3) . . ?
C19 C18 H18 105.6 . . ?
C19 C18 C25 114.3(3) . . ?
C25 C18 H18 105.6 . . ?
C20 C19 C18 118.9(3) . . ?
C20 C19 C24 117.7(4) . . ?
C24 C19 C18 123.5(3) . . ?
C19 C20 H20 118.5 . . ?
C21 C20 C19 123.0(4) . . ?
C21 C20 H20 118.5 . . ?
C20 C21 H21 120.5 . . ?
C22 C21 C20 118.9(5) . . ?
C22 C21 H21 120.5 . . ?
C21 C22 H22 119.8 . . ?
C23 C22 C21 120.3(5) . . ?
C23 C22 H22 119.8 . . ?
C22 C23 H23 119.5 . . ?
C22 C23 C24 120.9(4) . . ?
C24 C23 H23 119.5 . . ?
C19 C24 C23 119.2(4) . . ?
C19 C24 H24 120.4 . . ?
C23 C24 H24 120.4 . . ?
C26 C25 C18 119.7(3) . . ?
C30 C25 C18 123.9(3) . . ?
C30 C25 C26 116.3(4) . . ?
C25 C26 H26 119.0 . . ?
C27 C26 C25 122.1(4) . . ?
C27 C26 H26 119.0 . . ?
C26 C27 H27 119.7 . . ?
C26 C27 C28 120.7(4) . . ?
C28 C27 H27 119.7 . . ?
C27 C28 H28 121.0 . . ?
C29 C28 C27 118.0(4) . . ?
C29 C28 H28 121.0 . . ?
C28 C29 H29 119.3 . . ?
C28 C29 C30 121.4(5) . . ?
C30 C29 H29 119.3 . . ?
C25 C30 H30 119.2 . . ?
C29 C30 C25 121.5(4) . . ?
C29 C30 H30 119.2 . . ?
C10 C31 H31A 108.6 . . ?
C10 C31 H31B 108.6 . . ?
H31A C31 H31B 107.6 . . ?
C32 C31 C10 114.5(5) . . ?
C32 C31 H31A 108.6 . . ?
C32 C31 H31B 108.6 . . ?
O2 C32 C31 113.4(5) . . ?
O2 C32 H32A 108.9 . . ?
O2 C32 H32B 108.9 . . ?
C31 C32 H32A 108.9 . . ?
C31 C32 H32B 108.9 . . ?
H32A C32 H32B 107.7 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.500 0.000 390.4 146.7 ?
2 0.046 0.126 0.749 19.8 1.4 ?
3 -0.046 0.874 0.251 19.8 1.4 ?
4 0.500 0.000 0.500 390.4 146.7 ?
5 0.454 0.626 0.751 19.8 1.4 ?
6 0.546 0.374 0.249 19.8 1.4 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_mo_dm16248_0m
_database_code_depnum_ccdc_archive 'CCDC 1810982'
_audit_update_record             
;
2017-12-13 deposited with the CCDC.
2018-02-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H35 N3 O2'
_chemical_formula_weight         541.67

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C c'
_space_group_name_Hall           'C -2yc'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   14.9636(17)
_cell_length_b                   12.2439(14)
_cell_length_c                   33.362(4)
_cell_angle_alpha                90
_cell_angle_beta                 96.500(2)
_cell_angle_gamma                90
_cell_volume                     6073.1(12)
_cell_formula_units_Z            8
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    2601
_cell_measurement_theta_min      4.396
_cell_measurement_theta_max      41.166

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.185
_exptl_crystal_F_000             2304
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    0.074
_shelx_estimated_absorpt_T_min   0.985
_shelx_estimated_absorpt_T_max   0.992
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6720
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20737
_diffrn_reflns_av_unetI/netI     0.0882
_diffrn_reflns_av_R_equivalents  0.0715
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         1.229
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.766
_diffrn_reflns_point_group_measured_fraction_full 0.768
_reflns_number_total             8659
_reflns_number_gt                4647
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.532
_reflns_Friedel_fraction_max     0.533
_reflns_Friedel_fraction_full    0.536

_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. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0456P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00051(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
; 
 Flack x determined using 1142 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons and Flack (2004), Acta Cryst. A60, s61). 
;
_refine_ls_abs_structure_Flack   4.5(10)
_chemical_absolute_configuration unk
_refine_ls_number_reflns         8659
_refine_ls_number_parameters     770
_refine_ls_number_restraints     44
_refine_ls_R_factor_all          0.1250
_refine_ls_R_factor_gt           0.0480
_refine_ls_wR_factor_ref         0.1171
_refine_ls_wR_factor_gt          0.0830
_refine_ls_goodness_of_fit_ref   0.969
_refine_ls_restrained_S_all      0.976
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.6253(3) 0.4121(4) 0.02581(15) 0.0485(13) Uani 1 1 d D . . . .
N2 N 0.3868(3) 0.3773(4) 0.10274(16) 0.0512(14) Uani 1 1 d D . . . .
N3 N 0.4254(3) -0.0227(4) 0.00380(17) 0.0582(14) Uani 1 1 d D . . . .
N4 N 0.1157(3) 1.1723(4) 0.28593(18) 0.0544(14) Uani 1 1 d D . . . .
N5 N 0.3522(3) 1.1547(4) 0.20822(17) 0.0565(14) Uani 1 1 d D . . . .
N6 N 0.3241(4) 0.7526(4) 0.30627(18) 0.0645(15) Uani 1 1 d D . . . .
O1 O 0.3918(3) -0.1038(3) -0.05469(14) 0.0648(12) Uani 1 1 d . . . . .
O2 O 0.2802(3) -0.0592(3) -0.01717(13) 0.0728(13) Uani 1 1 d . . . . .
O3 O 0.4657(3) 0.7063(4) 0.32900(13) 0.0778(13) Uani 1 1 d . . . . .
O4 O 0.3501(3) 0.6721(3) 0.36506(14) 0.0697(13) Uani 1 1 d . . . . .
C1 C 0.4903(3) 0.4839(4) 0.03106(18) 0.0461(14) Uani 1 1 d . . . . .
C2 C 0.4224(4) 0.5626(5) 0.0244(2) 0.0576(17) Uani 1 1 d . . . . .
H2 H 0.3672 0.5525 0.0342 0.069 Uiso 1 1 calc R U . . .
C3 C 0.4390(4) 0.6547(5) 0.0033(2) 0.073(2) Uani 1 1 d . . . . .
H3 H 0.3953 0.7089 -0.0004 0.087 Uiso 1 1 calc R U . . .
C4 C 0.5204(4) 0.6690(5) -0.0129(2) 0.0670(18) Uani 1 1 d . . . . .
H4 H 0.5290 0.7318 -0.0276 0.080 Uiso 1 1 calc R U . . .
C5 C 0.5883(4) 0.5924(4) -0.00744(18) 0.0552(16) Uani 1 1 d . . . . .
H5 H 0.6425 0.6017 -0.0182 0.066 Uiso 1 1 calc R U . . .
C6 C 0.5713(3) 0.5007(4) 0.01497(17) 0.0444(14) Uani 1 1 d . . . . .
C7 C 0.5814(3) 0.3401(4) 0.04845(18) 0.0457(14) Uani 1 1 d . . . . .
C8 C 0.4974(3) 0.3808(4) 0.05190(17) 0.0427(14) Uani 1 1 d . . . . .
C9 C 0.4245(3) 0.3283(4) 0.07083(18) 0.0442(14) Uani 1 1 d . . . . .
C10 C 0.3758(3) 0.2367(4) 0.05930(17) 0.0446(14) Uani 1 1 d . . . . .
C11 C 0.3041(3) 0.2301(4) 0.08417(18) 0.0445(15) Uani 1 1 d . . . . .
C12 C 0.3118(4) 0.3196(4) 0.11056(19) 0.0484(15) Uani 1 1 d . . . . .
C13 C 0.2496(4) 0.3416(5) 0.1375(2) 0.0609(19) Uani 1 1 d . . . . .
H13 H 0.2563 0.4004 0.1551 0.073 Uiso 1 1 calc R U . . .
C14 C 0.1779(4) 0.2715(5) 0.1364(2) 0.0724(19) Uani 1 1 d . . . . .
H14 H 0.1352 0.2834 0.1541 0.087 Uiso 1 1 calc R U . . .
C15 C 0.1664(4) 0.1838(5) 0.1101(2) 0.0673(18) Uani 1 1 d . . . . .
H15 H 0.1156 0.1400 0.1099 0.081 Uiso 1 1 calc R U . . .
C16 C 0.2290(4) 0.1609(5) 0.08450(19) 0.0595(16) Uani 1 1 d . . . . .
H16 H 0.2221 0.1005 0.0675 0.071 Uiso 1 1 calc R U . . .
C17 C 0.3883(4) 0.1630(4) 0.02475(18) 0.0505(15) Uani 1 1 d . . . . .
H17A H 0.4375 0.1902 0.0110 0.061 Uiso 1 1 calc R U . . .
H17B H 0.3343 0.1644 0.0057 0.061 Uiso 1 1 calc R U . . .
C18 C 0.4084(4) 0.0452(4) 0.03786(19) 0.0559(16) Uani 1 1 d . . . . .
H18A H 0.4605 0.0437 0.0580 0.067 Uiso 1 1 calc R U . . .
H18B H 0.3576 0.0159 0.0501 0.067 Uiso 1 1 calc R U . . .
C19 C 0.3593(4) -0.0608(4) -0.02227(19) 0.0484(14) Uani 1 1 d . . . . .
C20 C 0.3336(5) -0.1352(6) -0.0915(2) 0.081(2) Uani 1 1 d . . . . .
C21 C 0.4009(7) -0.1662(8) -0.1194(3) 0.143(4) Uani 1 1 d . U . . .
H21A H 0.4423 -0.1071 -0.1212 0.215 Uiso 1 1 calc R U . . .
H21B H 0.3703 -0.1814 -0.1457 0.215 Uiso 1 1 calc R U . . .
H21C H 0.4331 -0.2300 -0.1092 0.215 Uiso 1 1 calc R U . . .
C22 C 0.2801(7) -0.0379(9) -0.1070(3) 0.159(4) Uani 1 1 d . U . . .
H22A H 0.2348 -0.0225 -0.0896 0.238 Uiso 1 1 calc R U . . .
H22B H 0.2518 -0.0527 -0.1338 0.238 Uiso 1 1 calc R U . . .
H22C H 0.3192 0.0241 -0.1077 0.238 Uiso 1 1 calc R U . . .
C23 C 0.2762(7) -0.2302(8) -0.0827(3) 0.149(4) Uani 1 1 d . U . . .
H23A H 0.3126 -0.2844 -0.0678 0.224 Uiso 1 1 calc R U . . .
H23B H 0.2490 -0.2612 -0.1076 0.224 Uiso 1 1 calc R U . . .
H23C H 0.2300 -0.2061 -0.0670 0.224 Uiso 1 1 calc R U . . .
C24 C 0.6281(4) 0.2424(4) 0.06815(18) 0.0483(14) Uani 1 1 d . . . . .
H24 H 0.5897 0.2162 0.0880 0.058 Uiso 1 1 calc R U . . .
C25 C 0.7148(4) 0.2801(4) 0.09194(19) 0.0501(15) Uani 1 1 d . . . . .
C26 C 0.7970(4) 0.2695(5) 0.0766(2) 0.0548(17) Uani 1 1 d . . . . .
H26 H 0.8002 0.2314 0.0527 0.066 Uiso 1 1 calc R U . . .
C27 C 0.8742(4) 0.3152(5) 0.0967(2) 0.0669(18) Uani 1 1 d . . . . .
H27 H 0.9288 0.3075 0.0862 0.080 Uiso 1 1 calc R U . . .
C28 C 0.8707(5) 0.3710(5) 0.1317(2) 0.081(2) Uani 1 1 d . . . . .
H28 H 0.9227 0.4012 0.1452 0.097 Uiso 1 1 calc R U . . .
C29 C 0.7896(6) 0.3826(6) 0.1471(2) 0.090(2) Uani 1 1 d . . . . .
H29 H 0.7868 0.4214 0.1709 0.108 Uiso 1 1 calc R U . . .
C30 C 0.7139(5) 0.3377(5) 0.1277(2) 0.0698(19) Uani 1 1 d . . . . .
H30 H 0.6599 0.3456 0.1387 0.084 Uiso 1 1 calc R U . . .
C31 C 0.6402(3) 0.1459(4) 0.04013(19) 0.0473(14) Uani 1 1 d . . . . .
C32 C 0.6544(4) 0.0426(5) 0.0572(2) 0.0667(18) Uani 1 1 d . . . . .
H32 H 0.6578 0.0344 0.0850 0.080 Uiso 1 1 calc R U . . .
C33 C 0.6636(5) -0.0477(5) 0.0333(3) 0.077(2) Uani 1 1 d . . . . .
H33 H 0.6716 -0.1164 0.0451 0.092 Uiso 1 1 calc R U . . .
C34 C 0.6609(4) -0.0368(6) -0.0077(3) 0.077(2) Uani 1 1 d . . . . .
H34 H 0.6680 -0.0975 -0.0238 0.093 Uiso 1 1 calc R U . . .
C35 C 0.6476(4) 0.0645(5) -0.0247(2) 0.076(2) Uani 1 1 d . . . . .
H35 H 0.6457 0.0727 -0.0525 0.092 Uiso 1 1 calc R U . . .
C36 C 0.6371(4) 0.1547(5) -0.0007(2) 0.0637(17) Uani 1 1 d . . . . .
H36 H 0.6278 0.2229 -0.0127 0.076 Uiso 1 1 calc R U . . .
C37 C 0.2488(3) 1.2505(4) 0.27903(18) 0.0461(14) Uani 1 1 d . . . . .
C38 C 0.3136(4) 1.3323(5) 0.2843(2) 0.0643(19) Uani 1 1 d . . . . .
H38 H 0.3675 1.3260 0.2731 0.077 Uiso 1 1 calc R U . . .
C39 C 0.2958(5) 1.4234(5) 0.3068(2) 0.079(2) Uani 1 1 d . . . . .
H39 H 0.3391 1.4780 0.3111 0.095 Uiso 1 1 calc R U . . .
C40 C 0.2151(5) 1.4350(5) 0.3229(2) 0.0702(18) Uani 1 1 d . . . . .
H40 H 0.2046 1.4982 0.3371 0.084 Uiso 1 1 calc R U . . .
C41 C 0.1505(4) 1.3557(5) 0.3186(2) 0.0606(17) Uani 1 1 d . . . . .
H41 H 0.0972 1.3627 0.3302 0.073 Uiso 1 1 calc R U . . .
C42 C 0.1676(3) 1.2640(4) 0.29602(18) 0.0476(15) Uani 1 1 d . . . . .
C43 C 0.1618(3) 1.1030(4) 0.26371(19) 0.0491(15) Uani 1 1 d . . . . .
C44 C 0.2443(3) 1.1465(4) 0.25873(18) 0.0467(15) Uani 1 1 d . . . . .
C45 C 0.3189(3) 1.0985(4) 0.23956(18) 0.0466(14) Uani 1 1 d . . . . .
C46 C 0.3744(3) 1.0131(4) 0.25118(17) 0.0439(14) Uani 1 1 d . . . . .
C47 C 0.4473(4) 1.0165(5) 0.22607(18) 0.0454(15) Uani 1 1 d . . . . .
C48 C 0.4303(3) 1.1042(5) 0.19931(19) 0.0502(15) Uani 1 1 d . . . . .
C49 C 0.4897(4) 1.1343(6) 0.1717(2) 0.070(2) Uani 1 1 d . . . . .
H49 H 0.4772 1.1914 0.1535 0.083 Uiso 1 1 calc R U . . .
C50 C 0.5678(5) 1.0740(6) 0.1730(2) 0.077(2) Uani 1 1 d . . . . .
H50 H 0.6099 1.0922 0.1556 0.092 Uiso 1 1 calc R U . . .
C51 C 0.5857(4) 0.9882(6) 0.1990(2) 0.075(2) Uani 1 1 d . . . . .
H51 H 0.6395 0.9502 0.1988 0.090 Uiso 1 1 calc R U . . .
C52 C 0.5252(4) 0.9562(5) 0.22575(19) 0.0576(17) Uani 1 1 d . . . . .
H52 H 0.5370 0.8965 0.2427 0.069 Uiso 1 1 calc R U . . .
C53 C 0.3650(4) 0.9376(4) 0.28501(18) 0.0541(15) Uani 1 1 d . . . . .
H53A H 0.3169 0.9639 0.2997 0.065 Uiso 1 1 calc R U . . .
H53B H 0.4202 0.9394 0.3033 0.065 Uiso 1 1 calc R U . . .
C54 C 0.3451(4) 0.8192(4) 0.2726(2) 0.0594(17) Uani 1 1 d . . . . .
H54A H 0.2947 0.8175 0.2516 0.071 Uiso 1 1 calc R U . . .
H54B H 0.3969 0.7887 0.2616 0.071 Uiso 1 1 calc R U . . .
C55 C 0.3875(4) 0.7102(4) 0.3334(2) 0.0549(16) Uani 1 1 d . . . . .
C56 C 0.4047(5) 0.6343(7) 0.4016(2) 0.081(2) Uani 1 1 d . . . . .
C57 C 0.4637(7) 0.7241(8) 0.4193(3) 0.137(4) Uani 1 1 d . U . . .
H57A H 0.5117 0.7359 0.4030 0.206 Uiso 1 1 calc R U . . .
H57B H 0.4883 0.7046 0.4462 0.206 Uiso 1 1 calc R U . . .
H57C H 0.4290 0.7899 0.4202 0.206 Uiso 1 1 calc R U . . .
C58 C 0.4573(7) 0.5335(7) 0.3928(3) 0.141(4) Uani 1 1 d . U . . .
H58A H 0.4184 0.4831 0.3773 0.211 Uiso 1 1 calc R U . . .
H58B H 0.4811 0.4998 0.4178 0.211 Uiso 1 1 calc R U . . .
H58C H 0.5059 0.5537 0.3779 0.211 Uiso 1 1 calc R U . . .
C59 C 0.3343(7) 0.6080(9) 0.4289(3) 0.142(4) Uani 1 1 d . U . . .
H59A H 0.2990 0.6720 0.4324 0.212 Uiso 1 1 calc R U . . .
H59B H 0.3629 0.5842 0.4546 0.212 Uiso 1 1 calc R U . . .
H59C H 0.2960 0.5510 0.4170 0.212 Uiso 1 1 calc R U . . .
C60 C 0.1197(4) 0.9990(4) 0.24606(19) 0.0555(16) Uani 1 1 d . . . . .
H60 H 0.1595 0.9719 0.2269 0.067 Uiso 1 1 calc R U . . .
C61 C 0.0302(4) 1.0283(5) 0.2211(2) 0.0574(16) Uani 1 1 d . . . . .
C62 C -0.0502(4) 1.0276(5) 0.2372(2) 0.0681(19) Uani 1 1 d . . . . .
H62 H -0.0522 1.0026 0.2634 0.082 Uiso 1 1 calc R U . . .
C63 C -0.1286(5) 1.0634(6) 0.2150(3) 0.082(2) Uani 1 1 d . . . . .
H63 H -0.1829 1.0630 0.2261 0.099 Uiso 1 1 calc R U . . .
C64 C -0.1241(5) 1.0999(6) 0.1757(3) 0.088(2) Uani 1 1 d . . . . .
H64 H -0.1759 1.1254 0.1605 0.105 Uiso 1 1 calc R U . . .
C65 C -0.0441(6) 1.0989(6) 0.1592(3) 0.086(2) Uani 1 1 d . . . . .
H65 H -0.0417 1.1230 0.1329 0.103 Uiso 1 1 calc R U . . .
C66 C 0.0320(5) 1.0620(5) 0.1818(2) 0.075(2) Uani 1 1 d . . . . .
H66 H 0.0860 1.0596 0.1705 0.090 Uiso 1 1 calc R U . . .
C67 C 0.1097(3) 0.9062(5) 0.2757(2) 0.0569(16) Uani 1 1 d . . . . .
C68 C 0.1137(4) 0.9207(5) 0.3167(2) 0.0723(19) Uani 1 1 d . . . . .
H68 H 0.1229 0.9901 0.3277 0.087 Uiso 1 1 calc R U . . .
C69 C 0.1043(5) 0.8331(6) 0.3413(3) 0.091(2) Uani 1 1 d . . . . .
H69 H 0.1070 0.8444 0.3690 0.109 Uiso 1 1 calc R U . . .
C70 C 0.0911(5) 0.7296(7) 0.3266(3) 0.095(3) Uani 1 1 d . . . . .
H70 H 0.0839 0.6715 0.3439 0.114 Uiso 1 1 calc R U . . .
C71 C 0.0886(5) 0.7135(6) 0.2867(3) 0.094(3) Uani 1 1 d . . . . .
H71 H 0.0820 0.6430 0.2764 0.113 Uiso 1 1 calc R U . . .
C72 C 0.0957(4) 0.8014(5) 0.2604(2) 0.081(2) Uani 1 1 d . . . . .
H72 H 0.0911 0.7895 0.2327 0.098 Uiso 1 1 calc R U . . .
H1A H 0.6793(17) 0.409(4) 0.0239(14) 0.032(14) Uiso 1 1 d D . . . .
H4A H 0.069(3) 1.158(5) 0.2966(17) 0.07(2) Uiso 1 1 d D . . . .
H2A H 0.408(3) 0.434(3) 0.1138(14) 0.041(16) Uiso 1 1 d D . . . .
H3A H 0.476(3) -0.019(5) -0.005(2) 0.10(3) Uiso 1 1 d D . . . .
H6A H 0.271(2) 0.753(5) 0.312(2) 0.10(3) Uiso 1 1 d D . . . .
H5A H 0.323(3) 1.197(3) 0.1923(13) 0.042(17) Uiso 1 1 d D . . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C7 1.374(7) . ?
N1 C6 1.377(6) . ?
N1 H1A 0.82(2) . ?
N2 C12 1.376(7) . ?
N2 C9 1.396(7) . ?
N2 H2A 0.84(2) . ?
N3 C19 1.326(7) . ?
N3 C18 1.454(7) . ?
N3 H3A 0.85(2) . ?
N4 C43 1.364(7) . ?
N4 C42 1.385(7) . ?
N4 H4A 0.84(2) . ?
N5 C48 1.383(7) . ?
N5 C45 1.390(7) . ?
N5 H5A 0.83(2) . ?
N6 C55 1.339(8) . ?
N6 C54 1.452(7) . ?
N6 H6A 0.83(2) . ?
O1 C19 1.342(6) . ?
O1 C20 1.473(8) . ?
O2 C19 1.215(6) . ?
O3 C55 1.195(6) . ?
O4 C55 1.335(7) . ?
O4 C56 1.465(8) . ?
C1 C6 1.396(7) . ?
C1 C2 1.399(7) . ?
C1 C8 1.439(7) . ?
C2 C3 1.368(8) . ?
C2 H2 0.9300 . ?
C3 C4 1.397(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.380(7) . ?
C4 H4 0.9300 . ?
C5 C6 1.388(7) . ?
C5 H5 0.9300 . ?
C7 C8 1.370(7) . ?
C7 C24 1.498(7) . ?
C8 C9 1.468(7) . ?
C9 C10 1.369(7) . ?
C10 C11 1.431(7) . ?
C10 C17 1.492(7) . ?
C11 C12 1.402(8) . ?
C11 C16 1.409(7) . ?
C12 C13 1.389(8) . ?
C13 C14 1.371(8) . ?
C13 H13 0.9300 . ?
C14 C15 1.385(8) . ?
C14 H14 0.9300 . ?
C15 C16 1.367(8) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 C18 1.527(7) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C20 C22 1.496(10) . ?
C20 C21 1.495(10) . ?
C20 C23 1.495(10) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 C25 1.514(7) . ?
C24 C31 1.531(7) . ?
C24 H24 0.9800 . ?
C25 C30 1.388(8) . ?
C25 C26 1.390(8) . ?
C26 C27 1.386(8) . ?
C26 H26 0.9300 . ?
C27 C28 1.359(9) . ?
C27 H27 0.9300 . ?
C28 C29 1.378(10) . ?
C28 H28 0.9300 . ?
C29 C30 1.356(9) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 C36 1.361(8) . ?
C31 C32 1.393(7) . ?
C32 C33 1.378(9) . ?
C32 H32 0.9300 . ?
C33 C34 1.370(10) . ?
C33 H33 0.9300 . ?
C34 C35 1.368(9) . ?
C34 H34 0.9300 . ?
C35 C36 1.384(8) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 C38 1.391(7) . ?
C37 C42 1.408(7) . ?
C37 C44 1.440(7) . ?
C38 C39 1.386(8) . ?
C38 H38 0.9300 . ?
C39 C40 1.385(9) . ?
C39 H39 0.9300 . ?
C40 C41 1.366(8) . ?
C40 H40 0.9300 . ?
C41 C42 1.391(8) . ?
C41 H41 0.9300 . ?
C43 C44 1.372(7) . ?
C43 C60 1.510(7) . ?
C44 C45 1.471(7) . ?
C45 C46 1.364(7) . ?
C46 C47 1.449(7) . ?
C46 C53 1.478(7) . ?
C47 C52 1.381(7) . ?
C47 C48 1.401(8) . ?
C48 C49 1.400(8) . ?
C49 C50 1.379(9) . ?
C49 H49 0.9300 . ?
C50 C51 1.368(9) . ?
C50 H50 0.9300 . ?
C51 C52 1.397(8) . ?
C51 H51 0.9300 . ?
C52 H52 0.9300 . ?
C53 C54 1.527(7) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C56 C57 1.489(10) . ?
C56 C59 1.502(10) . ?
C56 C58 1.510(11) . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C60 C67 1.524(8) . ?
C60 C61 1.537(8) . ?
C60 H60 0.9800 . ?
C61 C62 1.370(8) . ?
C61 C66 1.378(9) . ?
C62 C63 1.384(9) . ?
C62 H62 0.9300 . ?
C63 C64 1.395(11) . ?
C63 H63 0.9300 . ?
C64 C65 1.374(10) . ?
C64 H64 0.9300 . ?
C65 C66 1.371(9) . ?
C65 H65 0.9300 . ?
C66 H66 0.9300 . ?
C67 C68 1.374(9) . ?
C67 C72 1.388(8) . ?
C68 C69 1.369(9) . ?
C68 H68 0.9300 . ?
C69 C70 1.365(10) . ?
C69 H69 0.9300 . ?
C70 C71 1.343(11) . ?
C70 H70 0.9300 . ?
C71 C72 1.400(10) . ?
C71 H71 0.9300 . ?
C72 H72 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
C7 N1 C6 110.4(4) . . ?
C7 N1 H1A 123(3) . . ?
C6 N1 H1A 125(3) . . ?
C12 N2 C9 109.5(5) . . ?
C12 N2 H2A 129(3) . . ?
C9 N2 H2A 122(3) . . ?
C19 N3 C18 122.0(5) . . ?
C19 N3 H3A 115(5) . . ?
C18 N3 H3A 119(5) . . ?
C43 N4 C42 109.4(5) . . ?
C43 N4 H4A 127(4) . . ?
C42 N4 H4A 122(4) . . ?
C48 N5 C45 108.9(5) . . ?
C48 N5 H5A 123(4) . . ?
C45 N5 H5A 126(4) . . ?
C55 N6 C54 122.8(6) . . ?
C55 N6 H6A 118(5) . . ?
C54 N6 H6A 118(5) . . ?
C19 O1 C20 122.7(5) . . ?
C55 O4 C56 121.7(5) . . ?
C6 C1 C2 118.9(5) . . ?
C6 C1 C8 107.2(4) . . ?
C2 C1 C8 133.9(5) . . ?
C3 C2 C1 118.6(6) . . ?
C3 C2 H2 120.7 . . ?
C1 C2 H2 120.7 . . ?
C2 C3 C4 121.3(6) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 H3 119.4 . . ?
C5 C4 C3 121.7(6) . . ?
C5 C4 H4 119.1 . . ?
C3 C4 H4 119.1 . . ?
C4 C5 C6 116.3(6) . . ?
C4 C5 H5 121.9 . . ?
C6 C5 H5 121.9 . . ?
N1 C6 C5 129.9(5) . . ?
N1 C6 C1 106.9(4) . . ?
C5 C6 C1 123.2(5) . . ?
C8 C7 N1 108.2(5) . . ?
C8 C7 C24 129.8(5) . . ?
N1 C7 C24 121.7(5) . . ?
C7 C8 C1 107.3(5) . . ?
C7 C8 C9 127.6(5) . . ?
C1 C8 C9 125.1(4) . . ?
C10 C9 N2 108.5(5) . . ?
C10 C9 C8 129.5(5) . . ?
N2 C9 C8 121.6(5) . . ?
C9 C10 C11 107.1(5) . . ?
C9 C10 C17 127.1(5) . . ?
C11 C10 C17 125.6(5) . . ?
C12 C11 C16 118.3(5) . . ?
C12 C11 C10 107.9(5) . . ?
C16 C11 C10 133.6(5) . . ?
N2 C12 C13 130.0(5) . . ?
N2 C12 C11 107.0(5) . . ?
C13 C12 C11 122.9(5) . . ?
C14 C13 C12 116.2(6) . . ?
C14 C13 H13 121.9 . . ?
C12 C13 H13 121.9 . . ?
C13 C14 C15 122.8(6) . . ?
C13 C14 H14 118.6 . . ?
C15 C14 H14 118.6 . . ?
C16 C15 C14 120.7(6) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C15 C16 C11 119.0(6) . . ?
C15 C16 H16 120.5 . . ?
C11 C16 H16 120.5 . . ?
C10 C17 C18 112.8(5) . . ?
C10 C17 H17A 109.0 . . ?
C18 C17 H17A 109.0 . . ?
C10 C17 H17B 109.0 . . ?
C18 C17 H17B 109.0 . . ?
H17A C17 H17B 107.8 . . ?
N3 C18 C17 111.2(5) . . ?
N3 C18 H18A 109.4 . . ?
C17 C18 H18A 109.4 . . ?
N3 C18 H18B 109.4 . . ?
C17 C18 H18B 109.4 . . ?
H18A C18 H18B 108.0 . . ?
O2 C19 N3 124.7(6) . . ?
O2 C19 O1 124.5(6) . . ?
N3 C19 O1 110.8(5) . . ?
O1 C20 C22 108.9(6) . . ?
O1 C20 C21 102.1(6) . . ?
C22 C20 C21 111.0(8) . . ?
O1 C20 C23 109.8(7) . . ?
C22 C20 C23 113.0(8) . . ?
C21 C20 C23 111.5(8) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C7 C24 C25 108.4(4) . . ?
C7 C24 C31 115.5(5) . . ?
C25 C24 C31 113.7(4) . . ?
C7 C24 H24 106.2 . . ?
C25 C24 H24 106.2 . . ?
C31 C24 H24 106.2 . . ?
C30 C25 C26 117.3(6) . . ?
C30 C25 C24 120.9(6) . . ?
C26 C25 C24 121.3(6) . . ?
C27 C26 C25 120.5(6) . . ?
C27 C26 H26 119.7 . . ?
C25 C26 H26 119.7 . . ?
C28 C27 C26 120.5(7) . . ?
C28 C27 H27 119.7 . . ?
C26 C27 H27 119.7 . . ?
C27 C28 C29 119.6(7) . . ?
C27 C28 H28 120.2 . . ?
C29 C28 H28 120.2 . . ?
C30 C29 C28 120.2(7) . . ?
C30 C29 H29 119.9 . . ?
C28 C29 H29 119.9 . . ?
C29 C30 C25 121.8(7) . . ?
C29 C30 H30 119.1 . . ?
C25 C30 H30 119.1 . . ?
C36 C31 C32 117.8(5) . . ?
C36 C31 C24 123.8(5) . . ?
C32 C31 C24 118.4(6) . . ?
C33 C32 C31 120.9(7) . . ?
C33 C32 H32 119.5 . . ?
C31 C32 H32 119.5 . . ?
C34 C33 C32 120.3(7) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C35 C34 C33 119.2(7) . . ?
C35 C34 H34 120.4 . . ?
C33 C34 H34 120.4 . . ?
C34 C35 C36 120.3(7) . . ?
C34 C35 H35 119.9 . . ?
C36 C35 H35 119.9 . . ?
C31 C36 C35 121.5(6) . . ?
C31 C36 H36 119.3 . . ?
C35 C36 H36 119.3 . . ?
C38 C37 C42 119.1(5) . . ?
C38 C37 C44 133.7(5) . . ?
C42 C37 C44 107.2(4) . . ?
C39 C38 C37 118.3(6) . . ?
C39 C38 H38 120.8 . . ?
C37 C38 H38 120.8 . . ?
C40 C39 C38 121.5(6) . . ?
C40 C39 H39 119.3 . . ?
C38 C39 H39 119.3 . . ?
C41 C40 C39 121.5(6) . . ?
C41 C40 H40 119.2 . . ?
C39 C40 H40 119.2 . . ?
C40 C41 C42 117.4(6) . . ?
C40 C41 H41 121.3 . . ?
C42 C41 H41 121.3 . . ?
N4 C42 C41 130.8(5) . . ?
N4 C42 C37 107.0(5) . . ?
C41 C42 C37 122.1(5) . . ?
N4 C43 C44 110.0(5) . . ?
N4 C43 C60 121.5(5) . . ?
C44 C43 C60 128.4(5) . . ?
C43 C44 C37 106.3(5) . . ?
C43 C44 C45 129.5(5) . . ?
C37 C44 C45 124.1(4) . . ?
C46 C45 N5 109.5(5) . . ?
C46 C45 C44 130.6(5) . . ?
N5 C45 C44 118.9(5) . . ?
C45 C46 C47 106.7(5) . . ?
C45 C46 C53 126.1(5) . . ?
C47 C46 C53 127.0(5) . . ?
C52 C47 C48 119.8(6) . . ?
C52 C47 C46 132.9(6) . . ?
C48 C47 C46 107.2(5) . . ?
N5 C48 C47 107.6(5) . . ?
N5 C48 C49 129.7(6) . . ?
C47 C48 C49 122.5(6) . . ?
C50 C49 C48 115.9(7) . . ?
C50 C49 H49 122.0 . . ?
C48 C49 H49 122.0 . . ?
C51 C50 C49 122.3(6) . . ?
C51 C50 H50 118.8 . . ?
C49 C50 H50 118.8 . . ?
C50 C51 C52 121.7(6) . . ?
C50 C51 H51 119.1 . . ?
C52 C51 H51 119.1 . . ?
C47 C52 C51 117.6(6) . . ?
C47 C52 H52 121.2 . . ?
C51 C52 H52 121.2 . . ?
C46 C53 C54 114.8(5) . . ?
C46 C53 H53A 108.6 . . ?
C54 C53 H53A 108.6 . . ?
C46 C53 H53B 108.6 . . ?
C54 C53 H53B 108.6 . . ?
H53A C53 H53B 107.6 . . ?
N6 C54 C53 112.1(5) . . ?
N6 C54 H54A 109.2 . . ?
C53 C54 H54A 109.2 . . ?
N6 C54 H54B 109.2 . . ?
C53 C54 H54B 109.2 . . ?
H54A C54 H54B 107.9 . . ?
O3 C55 O4 125.9(6) . . ?
O3 C55 N6 124.2(6) . . ?
O4 C55 N6 110.0(5) . . ?
O4 C56 C57 110.3(7) . . ?
O4 C56 C59 102.0(6) . . ?
C57 C56 C59 110.1(8) . . ?
O4 C56 C58 110.4(7) . . ?
C57 C56 C58 112.5(8) . . ?
C59 C56 C58 111.0(7) . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C56 C58 H58A 109.5 . . ?
C56 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C56 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C56 C59 H59A 109.5 . . ?
C56 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C56 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C43 C60 C67 116.3(5) . . ?
C43 C60 C61 108.2(5) . . ?
C67 C60 C61 112.4(5) . . ?
C43 C60 H60 106.4 . . ?
C67 C60 H60 106.4 . . ?
C61 C60 H60 106.4 . . ?
C62 C61 C66 119.1(6) . . ?
C62 C61 C60 122.5(6) . . ?
C66 C61 C60 118.3(6) . . ?
C61 C62 C63 121.2(7) . . ?
C61 C62 H62 119.4 . . ?
C63 C62 H62 119.4 . . ?
C62 C63 C64 118.3(8) . . ?
C62 C63 H63 120.8 . . ?
C64 C63 H63 120.8 . . ?
C65 C64 C63 120.9(7) . . ?
C65 C64 H64 119.6 . . ?
C63 C64 H64 119.6 . . ?
C66 C65 C64 119.2(8) . . ?
C66 C65 H65 120.4 . . ?
C64 C65 H65 120.4 . . ?
C65 C66 C61 121.2(7) . . ?
C65 C66 H66 119.4 . . ?
C61 C66 H66 119.4 . . ?
C68 C67 C72 118.2(6) . . ?
C68 C67 C60 123.6(6) . . ?
C72 C67 C60 118.3(6) . . ?
C69 C68 C67 120.1(7) . . ?
C69 C68 H68 120.0 . . ?
C67 C68 H68 120.0 . . ?
C70 C69 C68 122.2(8) . . ?
C70 C69 H69 118.9 . . ?
C68 C69 H69 118.9 . . ?
C71 C70 C69 118.7(8) . . ?
C71 C70 H70 120.7 . . ?
C69 C70 H70 120.7 . . ?
C70 C71 C72 120.8(8) . . ?
C70 C71 H71 119.6 . . ?
C72 C71 H71 119.6 . . ?
C67 C72 C71 120.0(8) . . ?
C67 C72 H72 120.0 . . ?
C71 C72 H72 120.0 . . ?

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
C6 C1 C2 C3 -1.7(9) . . . . ?
C8 C1 C2 C3 178.8(6) . . . . ?
C1 C2 C3 C4 2.5(10) . . . . ?
C2 C3 C4 C5 -1.6(11) . . . . ?
C3 C4 C5 C6 -0.1(9) . . . . ?
C7 N1 C6 C5 179.6(6) . . . . ?
C7 N1 C6 C1 -0.5(6) . . . . ?
C4 C5 C6 N1 -179.2(6) . . . . ?
C4 C5 C6 C1 0.9(8) . . . . ?
C2 C1 C6 N1 -179.9(5) . . . . ?
C8 C1 C6 N1 -0.3(6) . . . . ?
C2 C1 C6 C5 0.1(8) . . . . ?
C8 C1 C6 C5 179.6(5) . . . . ?
C6 N1 C7 C8 1.1(7) . . . . ?
C6 N1 C7 C24 -173.1(5) . . . . ?
N1 C7 C8 C1 -1.3(6) . . . . ?
C24 C7 C8 C1 172.3(6) . . . . ?
N1 C7 C8 C9 175.2(5) . . . . ?
C24 C7 C8 C9 -11.2(10) . . . . ?
C6 C1 C8 C7 1.0(6) . . . . ?
C2 C1 C8 C7 -179.5(6) . . . . ?
C6 C1 C8 C9 -175.5(5) . . . . ?
C2 C1 C8 C9 3.9(10) . . . . ?
C12 N2 C9 C10 -2.4(6) . . . . ?
C12 N2 C9 C8 170.9(5) . . . . ?
C7 C8 C9 C10 -66.5(8) . . . . ?
C1 C8 C9 C10 109.4(7) . . . . ?
C7 C8 C9 N2 121.8(6) . . . . ?
C1 C8 C9 N2 -62.3(7) . . . . ?
N2 C9 C10 C11 1.5(6) . . . . ?
C8 C9 C10 C11 -171.1(5) . . . . ?
N2 C9 C10 C17 175.8(5) . . . . ?
C8 C9 C10 C17 3.2(9) . . . . ?
C9 C10 C11 C12 0.0(6) . . . . ?
C17 C10 C11 C12 -174.5(5) . . . . ?
C9 C10 C11 C16 173.9(6) . . . . ?
C17 C10 C11 C16 -0.6(10) . . . . ?
C9 N2 C12 C13 -175.2(6) . . . . ?
C9 N2 C12 C11 2.3(6) . . . . ?
C16 C11 C12 N2 -176.4(5) . . . . ?
C10 C11 C12 N2 -1.4(6) . . . . ?
C16 C11 C12 C13 1.3(9) . . . . ?
C10 C11 C12 C13 176.3(6) . . . . ?
N2 C12 C13 C14 175.8(6) . . . . ?
C11 C12 C13 C14 -1.3(9) . . . . ?
C12 C13 C14 C15 -0.4(10) . . . . ?
C13 C14 C15 C16 2.2(11) . . . . ?
C14 C15 C16 C11 -2.2(9) . . . . ?
C12 C11 C16 C15 0.5(8) . . . . ?
C10 C11 C16 C15 -172.9(6) . . . . ?
C9 C10 C17 C18 121.0(6) . . . . ?
C11 C10 C17 C18 -65.6(7) . . . . ?
C19 N3 C18 C17 -78.7(7) . . . . ?
C10 C17 C18 N3 -176.6(5) . . . . ?
C18 N3 C19 O2 -12.7(9) . . . . ?
C18 N3 C19 O1 168.7(5) . . . . ?
C20 O1 C19 O2 12.0(9) . . . . ?
C20 O1 C19 N3 -169.4(5) . . . . ?
C19 O1 C20 C22 56.8(9) . . . . ?
C19 O1 C20 C21 174.2(6) . . . . ?
C19 O1 C20 C23 -67.4(8) . . . . ?
C8 C7 C24 C25 -121.7(6) . . . . ?
N1 C7 C24 C25 51.1(7) . . . . ?
C8 C7 C24 C31 109.4(7) . . . . ?
N1 C7 C24 C31 -77.8(7) . . . . ?
C7 C24 C25 C30 72.9(7) . . . . ?
C31 C24 C25 C30 -157.2(6) . . . . ?
C7 C24 C25 C26 -99.7(6) . . . . ?
C31 C24 C25 C26 30.1(7) . . . . ?
C30 C25 C26 C27 0.0(8) . . . . ?
C24 C25 C26 C27 172.8(5) . . . . ?
C25 C26 C27 C28 0.0(9) . . . . ?
C26 C27 C28 C29 -0.3(10) . . . . ?
C27 C28 C29 C30 0.6(11) . . . . ?
C28 C29 C30 C25 -0.7(11) . . . . ?
C26 C25 C30 C29 0.4(9) . . . . ?
C24 C25 C30 C29 -172.5(6) . . . . ?
C7 C24 C31 C36 20.5(7) . . . . ?
C25 C24 C31 C36 -105.7(6) . . . . ?
C7 C24 C31 C32 -158.9(5) . . . . ?
C25 C24 C31 C32 74.8(6) . . . . ?
C36 C31 C32 C33 -1.1(9) . . . . ?
C24 C31 C32 C33 178.4(6) . . . . ?
C31 C32 C33 C34 1.6(10) . . . . ?
C32 C33 C34 C35 -1.0(11) . . . . ?
C33 C34 C35 C36 0.1(10) . . . . ?
C32 C31 C36 C35 0.1(9) . . . . ?
C24 C31 C36 C35 -179.4(5) . . . . ?
C34 C35 C36 C31 0.4(10) . . . . ?
C42 C37 C38 C39 1.0(9) . . . . ?
C44 C37 C38 C39 -178.9(6) . . . . ?
C37 C38 C39 C40 -1.4(10) . . . . ?
C38 C39 C40 C41 2.1(11) . . . . ?
C39 C40 C41 C42 -2.1(10) . . . . ?
C43 N4 C42 C41 -179.1(6) . . . . ?
C43 N4 C42 C37 0.3(7) . . . . ?
C40 C41 C42 N4 -179.0(6) . . . . ?
C40 C41 C42 C37 1.7(9) . . . . ?
C38 C37 C42 N4 179.4(5) . . . . ?
C44 C37 C42 N4 -0.7(6) . . . . ?
C38 C37 C42 C41 -1.2(8) . . . . ?
C44 C37 C42 C41 178.8(6) . . . . ?
C42 N4 C43 C44 0.2(7) . . . . ?
C42 N4 C43 C60 -176.0(5) . . . . ?
N4 C43 C44 C37 -0.6(7) . . . . ?
C60 C43 C44 C37 175.3(6) . . . . ?
N4 C43 C44 C45 175.3(6) . . . . ?
C60 C43 C44 C45 -8.8(10) . . . . ?
C38 C37 C44 C43 -179.3(6) . . . . ?
C42 C37 C44 C43 0.8(6) . . . . ?
C38 C37 C44 C45 4.5(10) . . . . ?
C42 C37 C44 C45 -175.4(5) . . . . ?
C48 N5 C45 C46 0.4(7) . . . . ?
C48 N5 C45 C44 170.4(5) . . . . ?
C43 C44 C45 C46 -68.1(9) . . . . ?
C37 C44 C45 C46 107.1(7) . . . . ?
C43 C44 C45 N5 124.2(7) . . . . ?
C37 C44 C45 N5 -60.6(8) . . . . ?
N5 C45 C46 C47 0.7(6) . . . . ?
C44 C45 C46 C47 -167.8(5) . . . . ?
N5 C45 C46 C53 176.4(5) . . . . ?
C44 C45 C46 C53 7.9(9) . . . . ?
C45 C46 C47 C52 175.1(6) . . . . ?
C53 C46 C47 C52 -0.5(10) . . . . ?
C45 C46 C47 C48 -1.5(6) . . . . ?
C53 C46 C47 C48 -177.1(5) . . . . ?
C45 N5 C48 C47 -1.3(6) . . . . ?
C45 N5 C48 C49 -176.3(6) . . . . ?
C52 C47 C48 N5 -175.4(5) . . . . ?
C46 C47 C48 N5 1.7(6) . . . . ?
C52 C47 C48 C49 0.0(9) . . . . ?
C46 C47 C48 C49 177.2(6) . . . . ?
N5 C48 C49 C50 172.7(6) . . . . ?
C47 C48 C49 C50 -1.7(10) . . . . ?
C48 C49 C50 C51 1.5(11) . . . . ?
C49 C50 C51 C52 0.3(11) . . . . ?
C48 C47 C52 C51 1.8(8) . . . . ?
C46 C47 C52 C51 -174.5(6) . . . . ?
C50 C51 C52 C47 -2.0(9) . . . . ?
C45 C46 C53 C54 115.0(6) . . . . ?
C47 C46 C53 C54 -70.2(7) . . . . ?
C55 N6 C54 C53 -81.1(7) . . . . ?
C46 C53 C54 N6 -171.9(5) . . . . ?
C56 O4 C55 O3 9.3(9) . . . . ?
C56 O4 C55 N6 -171.8(6) . . . . ?
C54 N6 C55 O3 -13.5(10) . . . . ?
C54 N6 C55 O4 167.5(6) . . . . ?
C55 O4 C56 C57 59.2(9) . . . . ?
C55 O4 C56 C59 176.1(6) . . . . ?
C55 O4 C56 C58 -65.8(8) . . . . ?
N4 C43 C60 C67 -73.8(7) . . . . ?
C44 C43 C60 C67 110.7(7) . . . . ?
N4 C43 C60 C61 53.8(8) . . . . ?
C44 C43 C60 C61 -121.7(7) . . . . ?
C43 C60 C61 C62 -92.2(6) . . . . ?
C67 C60 C61 C62 37.6(8) . . . . ?
C43 C60 C61 C66 84.4(6) . . . . ?
C67 C60 C61 C66 -145.8(6) . . . . ?
C66 C61 C62 C63 -2.2(9) . . . . ?
C60 C61 C62 C63 174.4(5) . . . . ?
C61 C62 C63 C64 0.3(10) . . . . ?
C62 C63 C64 C65 1.0(11) . . . . ?
C63 C64 C65 C66 -0.4(11) . . . . ?
C64 C65 C66 C61 -1.5(11) . . . . ?
C62 C61 C66 C65 2.8(10) . . . . ?
C60 C61 C66 C65 -173.9(6) . . . . ?
C43 C60 C67 C68 17.8(8) . . . . ?
C61 C60 C67 C68 -107.7(7) . . . . ?
C43 C60 C67 C72 -162.3(5) . . . . ?
C61 C60 C67 C72 72.2(7) . . . . ?
C72 C67 C68 C69 0.2(10) . . . . ?
C60 C67 C68 C69 -179.9(6) . . . . ?
C67 C68 C69 C70 0.2(11) . . . . ?
C68 C69 C70 C71 1.0(12) . . . . ?
C69 C70 C71 C72 -2.6(12) . . . . ?
C68 C67 C72 C71 -1.8(9) . . . . ?
C60 C67 C72 C71 178.3(6) . . . . ?
C70 C71 C72 C67 3.0(11) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N4 H4A O3 0.84(2) 2.07(4) 2.830(7) 151(5) 3_455
N1 H1A O2 0.82(2) 2.19(3) 2.883(6) 143(4) 3
C58 H58C O3 0.96 2.51 3.014(10) 112.9 .
C57 H57A O3 0.96 2.51 3.025(10) 113.4 .
C23 H23C O2 0.96 2.51 3.022(10) 113.7 .
C22 H22A O2 0.96 2.48 3.009(10) 114.9 .
N4 H4A O3 0.84(2) 2.07(4) 2.830(7) 151(5) 3_455
N1 H1A O2 0.82(2) 2.19(3) 2.883(6) 143(4) 3
C58 H58C O3 0.96 2.51 3.014(10) 112.9 .
C57 H57A O3 0.96 2.51 3.025(10) 113.4 .
C23 H23C O2 0.96 2.51 3.022(10) 113.7 .
C22 H22A O2 0.96 2.48 3.009(10) 114.9 .
C22 H22A O2 0.96 2.48 3.009(10) 114.9 .
C23 H23C O2 0.96 2.51 3.022(10) 113.7 .
C57 H57A O3 0.96 2.51 3.025(10) 113.4 .
C58 H58C O3 0.96 2.51 3.014(10) 112.9 .
N1 H1A O2 0.82(2) 2.19(3) 2.883(6) 143(4) 3
N4 H4A O3 0.84(2) 2.07(4) 2.830(7) 151(5) 3_455

_refine_diff_density_max         0.142
_refine_diff_density_min         -0.142
_refine_diff_density_rms         0.039

_shelxl_version_number           2013-4

