# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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 
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data_rix263_0m
_database_code_depnum_ccdc_archive 'CCDC 2108932'
loop_
_audit_author_name
_audit_author_address
'Luciano Marchio'
;Universita degli studi di Parma
Italy
;
_audit_update_record             
;
2021-09-09 deposited with the CCDC.	2021-11-12 downloaded from the CCDC.
;
_audit_creation_date             2020-12-17
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C76 H70 N2 O12'
_chemical_formula_sum            'C76 H70 N2 O12'
_chemical_formula_weight         1203.34
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   14.238(3)
_cell_length_b                   14.993(3)
_cell_length_c                   15.638(2)
_cell_angle_alpha                70.194(7)
_cell_angle_beta                 85.592(7)
_cell_angle_gamma                77.672(8)
_cell_volume                     3068.1(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5098
_cell_measurement_temperature    150
_cell_measurement_theta_max      68.746
_cell_measurement_theta_min      2.996
_shelx_estimated_absorpt_T_max   0.979
_shelx_estimated_absorpt_T_min   0.926
_exptl_absorpt_coefficient_mu    0.709
_exptl_absorpt_correction_T_max  0.7533
_exptl_absorpt_correction_T_min  0.5463
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1309 before and 0.0780 after correction.
The Ratio of minimum to maximum transmission is 0.7252.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1272
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1530
_diffrn_reflns_av_unetI/netI     0.1346
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            37030
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.240
_diffrn_reflns_theta_min         3.590
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean 7.4
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker D8 venture PhotonII area detector'
_diffrn_measurement_method       'omega and theta scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   microfocus
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4714
_reflns_number_total             11007
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.279
_refine_diff_density_min         -0.336
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       0.0075(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     843
_refine_ls_number_reflns         11007
_refine_ls_number_restraints     37
_refine_ls_R_factor_all          0.1757
_refine_ls_R_factor_gt           0.0790
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0850P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1737
_refine_ls_wR_factor_ref         0.2211
_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
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
2. Restrained distances
 C72-C73
 1.5 with sigma of 0.02
 C73-C72 = C73A-C72A
 1.5 with sigma of 0.02
 O6-C71 = O6A-C71 = O6-C72 = O6A-C72A
 1.42 with sigma of 0.02
 C70-O6
 2.4 with sigma of 0.04
 C71-C72
 2.4 with sigma of 0.04
 O6-C73
 2.4 with sigma of 0.04
 C71-C72A
 2.4 with sigma of 0.04
 O6A-C73A
 2.4 with sigma of 0.04
 C72-C73 \\sim C72A-C73A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O8 \\sim O8A: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 1.7A
C76 \\sim C76A: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 1.7A
Uanis(O6) \\sim Ueq, Uanis(O6A) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(O6) = Uanis(O6A)
Uanis(C72) = Uanis(C72A)
Uanis(C73) = Uanis(C73A)
4. Others
 Sof(H75C)=Sof(H75D)=Sof(C76A)=Sof(H76A)=Sof(H76B)=Sof(H77D)=Sof(H77E)=
 Sof(H77F)=Sof(O8A)=1-FVAR(1)
 Sof(H75A)=Sof(H75B)=Sof(O8)=Sof(H77A)=Sof(H77B)=Sof(H77C)=Sof(C76)=Sof(H76C)=
 Sof(H76D)=FVAR(1)
 Sof(H71C)=Sof(H71D)=Sof(O6A)=Sof(C72A)=Sof(H72C)=Sof(H72D)=Sof(C73A)=
 Sof(H73D)=Sof(H73E)=Sof(H73F)=1-FVAR(2)
 Sof(H71A)=Sof(H71B)=Sof(C72)=Sof(H72A)=Sof(H72B)=Sof(C73)=Sof(H73A)=Sof(H73B)=
 Sof(H73C)=Sof(O6)=FVAR(2)
5.a Secondary CH2 refined with riding coordinates:
 C71(H71A,H71B), C71(H71C,H71D), C72(H72A,H72B), C28(H28A,H28B), C21(H21A,
 H21B), C66(H66A,H66B), C67(H67A,H67B), C68(H68A,H68B), C7(H7A,H7B), C14(H14A,
 H14B), C62(H62A,H62B), C63(H63A,H63B), C64(H64A,H64B), C74(H74A,H74B),
 C75(H75A,H75B), C75(H75C,H75D), C76A(H76A,H76B), C70(H70A,H70B), C76(H76C,
 H76D), C72A(H72C,H72D)
5.b Me refined with riding coordinates:
 C73(H73A,H73B,H73C), C77(H77D,H77E,H77F), C77(H77A,H77B,H77C), C73A(H73D,H73E,
 H73F)
5.c Aromatic/amide H refined with riding coordinates:
 C41(H41), C42(H42), C36(H36), C35(H35), C3(H3), C18(H18), C56(H56), C57(H57),
 C40(H40), C9(H9), C11(H11), C51(H51), C52(H52), C59(H59), C60(H60), C47(H47),
 C46(H46), C58(H58), C16(H16), C23(H23), C25(H25), C5(H5), C30(H30), C31(H31),
 C44(H44), C43(H43)
5.d Idealised Me refined as rotating group:
 C69(H69A,H69B,H69C), C65(H65A,H65B,H65C)
;
_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
O1 O 0.2239(2) 0.2217(2) 0.41426(18) 0.0524(8) Uani 1 1 d . . . . .
C71 C 0.1142(5) 0.5113(6) 0.2270(5) 0.116(3) Uani 1 1 d D . . . .
H71A H 0.157405 0.558307 0.209587 0.139 Uiso 0.535(9) 1 calc R U P A 1
H71B H 0.063727 0.531059 0.267951 0.139 Uiso 0.535(9) 1 calc R U P A 1
H71C H 0.055033 0.522240 0.262842 0.139 Uiso 0.465(9) 1 calc R U P A 2
H71D H 0.152693 0.558696 0.227795 0.139 Uiso 0.465(9) 1 calc R U P A 2
C26 C 0.4778(3) 0.2177(3) 0.5198(2) 0.0476(11) Uani 1 1 d . . . . .
O5 O 0.0244(2) 0.2563(2) 0.3993(2) 0.0666(10) Uani 1 1 d . . . . .
C72 C 0.0256(18) 0.5968(14) 0.0779(11) 0.147(7) Uani 0.535(9) 1 d D . P A 1
H72A H 0.069704 0.643030 0.060389 0.177 Uiso 0.535(9) 1 calc R U P A 1
H72B H -0.033041 0.627156 0.103825 0.177 Uiso 0.535(9) 1 calc R U P A 1
C19 C 0.5434(3) 0.4380(3) 0.2738(2) 0.0450(11) Uani 1 1 d . . . . .
O3 O 0.3985(2) 0.5570(2) 0.25407(17) 0.0527(8) Uani 1 1 d . . . . .
C45 C 0.6669(3) 0.2939(3) 0.1242(3) 0.0477(11) Uani 1 1 d . . . . .
O7 O 0.2882(3) 0.6931(2) 0.3212(2) 0.0676(10) Uani 1 1 d . . . . .
C13 C 0.2665(3) 0.3760(3) 0.1550(3) 0.0473(11) Uani 1 1 d . . . . .
O11 O 0.8091(3) 0.1692(3) 0.5622(2) 0.0705(10) Uani 1 1 d . . . . .
C73 C -0.0018(12) 0.5831(13) -0.0058(10) 0.153(6) Uani 0.535(9) 1 d D . P A 1
H73A H -0.031875 0.645719 -0.048596 0.230 Uiso 0.535(9) 1 calc R U P A 1
H73B H 0.055772 0.555190 -0.033752 0.230 Uiso 0.535(9) 1 calc R U P A 1
H73C H -0.047310 0.539263 0.009827 0.230 Uiso 0.535(9) 1 calc R U P A 1
O12 O 0.7272(2) 0.0778(3) 0.6631(2) 0.0720(10) Uani 1 1 d . . . . .
O4 O 0.3918(2) 0.3653(2) 0.42024(17) 0.0528(8) Uani 1 1 d . . . . .
O2 O 0.2622(2) 0.3914(2) 0.23690(18) 0.0557(8) Uani 1 1 d . . . . .
O10 O 0.2838(4) 0.2507(3) -0.0988(3) 0.0994(15) Uani 1 1 d . . . . .
O6 O 0.071(3) 0.5114(17) 0.1479(18) 0.142(8) Uani 0.535(9) 1 d D U P A 1
C41 C 1.0262(4) 0.0245(4) 0.3183(4) 0.0742(16) Uani 1 1 d . . . . .
H41 H 1.089251 0.029318 0.329521 0.089 Uiso 1 1 calc R U . . .
C42 C 0.9473(4) 0.0760(3) 0.3507(3) 0.0628(13) Uani 1 1 d . . . . .
H42 H 0.956729 0.115077 0.384811 0.075 Uiso 1 1 calc R U . . .
C37 C 0.8539(4) 0.0710(3) 0.3336(3) 0.0559(13) Uani 1 1 d . . . . .
C36 C 0.7702(3) 0.1264(3) 0.3617(3) 0.0519(12) Uani 1 1 d . . . . .
H36 H 0.777862 0.168108 0.393651 0.062 Uiso 1 1 calc R U . . .
C35 C 0.6811(3) 0.1209(3) 0.3442(3) 0.0493(11) Uani 1 1 d . . . . .
H35 H 0.627755 0.160894 0.362185 0.059 Uiso 1 1 calc R U . . .
C34 C 0.6634(3) 0.0569(3) 0.2992(3) 0.0511(12) Uani 1 1 d . . . . .
C29 C 0.5714(3) 0.0455(3) 0.2844(3) 0.0472(11) Uani 1 1 d . . . . .
C4 C 0.4810(3) 0.0933(3) 0.3185(3) 0.0499(12) Uani 1 1 d . . . . .
C3 C 0.4738(3) 0.1021(3) 0.4050(2) 0.0474(11) Uani 1 1 d . . . . .
H3 H 0.528301 0.075635 0.443584 0.057 Uiso 1 1 calc R U . . .
N2 N 0.7325(3) 0.1475(3) 0.5945(3) 0.0610(11) Uani 1 1 d . . . . .
C2 C 0.3908(3) 0.1477(3) 0.4366(2) 0.0476(11) Uani 1 1 d . . . . .
C28 C 0.3934(3) 0.1718(3) 0.5231(2) 0.0495(12) Uani 1 1 d . . . . .
H28A H 0.333257 0.216721 0.529049 0.059 Uiso 1 1 calc R U . . .
H28B H 0.398663 0.112044 0.576476 0.059 Uiso 1 1 calc R U . . .
C27 C 0.4761(3) 0.3137(3) 0.4629(2) 0.0472(12) Uani 1 1 d . . . . .
C22 C 0.5599(3) 0.3518(3) 0.4410(3) 0.0470(11) Uani 1 1 d . . . . .
C21 C 0.5617(3) 0.4457(3) 0.3652(3) 0.0498(11) Uani 1 1 d . . . . .
H21A H 0.625054 0.463396 0.363851 0.060 Uiso 1 1 calc R U . . .
H21B H 0.511916 0.497652 0.376719 0.060 Uiso 1 1 calc R U . . .
C18 C 0.6067(3) 0.3715(3) 0.2422(3) 0.0470(11) Uani 1 1 d . . . . .
H18 H 0.661665 0.333725 0.277506 0.056 Uiso 1 1 calc R U . . .
C17 C 0.5922(3) 0.3583(3) 0.1600(2) 0.0453(11) Uani 1 1 d . . . . .
C50 C 0.6451(3) 0.2334(3) 0.0780(2) 0.0453(11) Uani 1 1 d . . . . .
C49 C 0.7235(3) 0.1798(3) 0.0408(3) 0.0488(12) Uani 1 1 d . . . . .
C54 C 0.7041(3) 0.1216(3) -0.0093(3) 0.0496(12) Uani 1 1 d . . . . .
C55 C 0.7816(4) 0.0691(3) -0.0469(3) 0.0545(12) Uani 1 1 d . . . . .
C56 C 0.7611(4) 0.0129(4) -0.0959(3) 0.0625(14) Uani 1 1 d . . . . .
H56 H 0.812286 -0.022711 -0.121028 0.075 Uiso 1 1 calc R U . . .
C57 C 0.6673(4) 0.0085(4) -0.1081(3) 0.0615(13) Uani 1 1 d . . . . .
H57 H 0.654579 -0.029380 -0.142137 0.074 Uiso 1 1 calc R U . . .
C40 C 1.0137(4) -0.0336(4) 0.2699(4) 0.0704(15) Uani 1 1 d . . . . .
H40 H 1.068564 -0.069306 0.249141 0.084 Uiso 1 1 calc R U . . .
C39 C 0.9224(4) -0.0411(3) 0.2507(3) 0.0599(14) Uani 1 1 d . . . . .
C38 C 0.8405(3) 0.0116(3) 0.2835(3) 0.0520(12) Uani 1 1 d . . . . .
C1 C 0.3093(3) 0.1776(3) 0.3836(3) 0.0487(12) Uani 1 1 d . . . . .
C66 C 0.1664(3) 0.1555(4) 0.4699(3) 0.0603(13) Uani 1 1 d . . . . .
H66A H 0.198389 0.117825 0.528916 0.072 Uiso 1 1 calc R U . . .
H66B H 0.158074 0.109711 0.439267 0.072 Uiso 1 1 calc R U . . .
C67 C 0.0720(4) 0.2119(4) 0.4846(3) 0.0697(15) Uani 1 1 d . . . . .
H67A H 0.033384 0.168905 0.528238 0.084 Uiso 1 1 calc R U . . .
H67B H 0.080615 0.261959 0.509795 0.084 Uiso 1 1 calc R U . . .
C68 C -0.0621(4) 0.3238(4) 0.4011(4) 0.0830(18) Uani 1 1 d . . . . .
H68A H -0.048056 0.378382 0.416576 0.100 Uiso 1 1 calc R U . . .
H68B H -0.106784 0.292138 0.447507 0.100 Uiso 1 1 calc R U . . .
C69 C -0.1068(4) 0.3601(5) 0.3083(4) 0.095(2) Uani 1 1 d . . . . .
H69A H -0.061637 0.390229 0.262790 0.142 Uiso 1 1 calc R U . . .
H69B H -0.166011 0.407857 0.307323 0.142 Uiso 1 1 calc R U . . .
H69C H -0.121934 0.305730 0.294300 0.142 Uiso 1 1 calc R U . . .
C6 C 0.3115(3) 0.1702(3) 0.2964(3) 0.0494(11) Uani 1 1 d . . . . .
C7 C 0.2246(3) 0.2103(3) 0.2342(3) 0.0507(11) Uani 1 1 d . . . . .
H7A H 0.208628 0.158069 0.216230 0.061 Uiso 1 1 calc R U . . .
H7B H 0.168518 0.235356 0.267016 0.061 Uiso 1 1 calc R U . . .
C8 C 0.2455(3) 0.2912(3) 0.1500(3) 0.0495(11) Uani 1 1 d . . . . .
C9 C 0.2552(3) 0.2756(3) 0.0655(3) 0.0537(12) Uani 1 1 d . . . . .
H9 H 0.241341 0.218765 0.059478 0.064 Uiso 1 1 calc R U . . .
C10 C 0.2857(3) 0.3457(4) -0.0087(3) 0.0556(12) Uani 1 1 d . . . . .
C11 C 0.3105(3) 0.4269(4) -0.0022(3) 0.0570(13) Uani 1 1 d . . . . .
H11 H 0.332541 0.472248 -0.054343 0.068 Uiso 1 1 calc R U . . .
C12 C 0.3032(3) 0.4424(3) 0.0813(3) 0.0497(12) Uani 1 1 d . . . . .
C14 C 0.3454(3) 0.5204(3) 0.0956(3) 0.0547(13) Uani 1 1 d . . . . .
H14A H 0.300786 0.552952 0.132644 0.066 Uiso 1 1 calc R U . . .
H14B H 0.354589 0.569434 0.036185 0.066 Uiso 1 1 calc R U . . .
C15 C 0.4409(3) 0.4758(3) 0.1435(3) 0.0461(11) Uani 1 1 d . . . . .
C20 C 0.4619(3) 0.4906(3) 0.2228(3) 0.0444(11) Uani 1 1 d . . . . .
C62 C 0.4045(4) 0.6561(3) 0.2078(3) 0.0621(14) Uani 1 1 d . . . . .
H62A H 0.361217 0.683931 0.154561 0.075 Uiso 1 1 calc R U . . .
H62B H 0.471040 0.660848 0.186280 0.075 Uiso 1 1 calc R U . . .
C63 C 0.3747(4) 0.7100(4) 0.2746(3) 0.0686(15) Uani 1 1 d . . . . .
H63A H 0.426618 0.691263 0.319764 0.082 Uiso 1 1 calc R U . . .
H63B H 0.367751 0.780252 0.241521 0.082 Uiso 1 1 calc R U . . .
C64 C 0.2045(4) 0.7272(4) 0.2659(4) 0.0835(18) Uani 1 1 d . . . . .
H64A H 0.211585 0.697005 0.217798 0.100 Uiso 1 1 calc R U . . .
H64B H 0.194120 0.798266 0.236638 0.100 Uiso 1 1 calc R U . . .
C65 C 0.1213(4) 0.6999(5) 0.3272(4) 0.093(2) Uani 1 1 d . . . . .
H65A H 0.134406 0.629838 0.358860 0.140 Uiso 1 1 calc R U . . .
H65B H 0.062800 0.718210 0.290841 0.140 Uiso 1 1 calc R U . . .
H65C H 0.112256 0.733719 0.371845 0.140 Uiso 1 1 calc R U . . .
C51 C 0.5504(3) 0.2220(3) 0.0676(3) 0.0509(12) Uani 1 1 d . . . . .
H51 H 0.498123 0.254125 0.094663 0.061 Uiso 1 1 calc R U . . .
C52 C 0.5325(3) 0.1669(3) 0.0203(3) 0.0531(12) Uani 1 1 d . . . . .
H52 H 0.468224 0.161398 0.014769 0.064 Uiso 1 1 calc R U . . .
C53 C 0.6086(3) 0.1168(3) -0.0214(3) 0.0511(12) Uani 1 1 d . . . . .
C59 C 0.8773(4) 0.0748(4) -0.0334(3) 0.0616(14) Uani 1 1 d . . . . .
H59 H 0.929200 0.039466 -0.058055 0.074 Uiso 1 1 calc R U . . .
C60 C 0.8959(3) 0.1293(3) 0.0139(3) 0.0588(13) Uani 1 1 d . . . . .
H60 H 0.960759 0.131711 0.021672 0.071 Uiso 1 1 calc R U . . .
C61 C 0.8200(3) 0.1837(3) 0.0529(3) 0.0524(12) Uani 1 1 d . . . . .
C47 C 0.8380(4) 0.2398(3) 0.1022(3) 0.0589(13) Uani 1 1 d . . . . .
H47 H 0.902394 0.240386 0.113521 0.071 Uiso 1 1 calc R U . . .
C46 C 0.7630(3) 0.2947(3) 0.1349(3) 0.0551(12) Uani 1 1 d . . . . .
H46 H 0.777407 0.334655 0.165947 0.066 Uiso 1 1 calc R U . . .
C58 C 0.5917(4) 0.0589(3) -0.0709(3) 0.0572(13) Uani 1 1 d . . . . .
H58 H 0.527695 0.054272 -0.078898 0.069 Uiso 1 1 calc R U . . .
C16 C 0.5090(3) 0.4121(3) 0.1125(3) 0.0451(11) Uani 1 1 d . . . . .
H16 H 0.498110 0.405041 0.056134 0.054 Uiso 1 1 calc R U . . .
C23 C 0.6449(3) 0.2960(3) 0.4860(3) 0.0522(12) Uani 1 1 d . . . . .
H23 H 0.702523 0.320601 0.474598 0.063 Uiso 1 1 calc R U . . .
C24 C 0.6440(3) 0.2049(3) 0.5472(3) 0.0516(12) Uani 1 1 d . . . . .
C25 C 0.5623(3) 0.1650(3) 0.5640(3) 0.0503(12) Uani 1 1 d . . . . .
H25 H 0.564550 0.101544 0.605920 0.060 Uiso 1 1 calc R U . . .
C74 C 0.3437(4) 0.4464(3) 0.4487(3) 0.0653(15) Uani 1 1 d . . . . .
H74A H 0.315485 0.500645 0.394829 0.078 Uiso 1 1 calc R U . . .
H74B H 0.391602 0.468556 0.475196 0.078 Uiso 1 1 calc R U . . .
C75 C 0.2682(5) 0.4212(5) 0.5153(4) 0.093(2) Uani 1 1 d . . . . .
H75A H 0.225850 0.481058 0.519968 0.111 Uiso 0.808(9) 1 calc R U P B 1
H75B H 0.228643 0.385214 0.495125 0.111 Uiso 0.808(9) 1 calc R U P B 1
H75C H 0.293161 0.428036 0.569617 0.111 Uiso 0.192(9) 1 calc R U P B 2
H75D H 0.215647 0.478450 0.492982 0.111 Uiso 0.192(9) 1 calc R U P B 2
O8 O 0.3061(3) 0.3668(3) 0.5968(3) 0.0679(17) Uani 0.808(9) 1 d . U P B 1
C76A C 0.188(3) 0.308(3) 0.633(3) 0.094(12) Uani 0.192(9) 1 d . U P B 2
H76A H 0.237633 0.253210 0.667465 0.113 Uiso 0.192(9) 1 calc R U P B 2
H76B H 0.132756 0.281148 0.623288 0.113 Uiso 0.192(9) 1 calc R U P B 2
C77 C 0.1540(5) 0.3782(5) 0.6862(4) 0.107(3) Uani 1 1 d . . . . .
H77D H 0.127829 0.344053 0.745148 0.161 Uiso 0.192(9) 1 calc R U P B 2
H77E H 0.208715 0.403812 0.695703 0.161 Uiso 0.192(9) 1 calc R U P B 2
H77F H 0.104178 0.431660 0.651669 0.161 Uiso 0.192(9) 1 calc R U P B 2
H77A H 0.113218 0.337768 0.728343 0.161 Uiso 0.808(9) 1 calc R U P B 1
H77B H 0.175861 0.418242 0.715711 0.161 Uiso 0.808(9) 1 calc R U P B 1
H77C H 0.117173 0.419992 0.631693 0.161 Uiso 0.808(9) 1 calc R U P B 1
C70 C 0.1664(5) 0.4190(4) 0.2722(4) 0.088(2) Uani 1 1 d D . . . .
H70A H 0.128105 0.371345 0.271640 0.106 Uiso 1 1 calc R U . . .
H70B H 0.173117 0.413413 0.336451 0.106 Uiso 1 1 calc R U . . .
N1 N 0.2971(4) 0.3290(4) -0.0960(3) 0.0791(14) Uani 1 1 d . . . . .
O9 O 0.3187(4) 0.3920(3) -0.1618(2) 0.1094(17) Uani 1 1 d . . . . .
C5 C 0.3983(3) 0.1295(3) 0.2657(3) 0.0473(11) Uani 1 1 d . . . . .
H5 H 0.401512 0.126122 0.205974 0.057 Uiso 1 1 calc R U . . .
C30 C 0.5633(3) -0.0150(3) 0.2345(3) 0.0502(12) Uani 1 1 d . . . . .
H30 H 0.501225 -0.022685 0.223751 0.060 Uiso 1 1 calc R U . . .
C31 C 0.6432(4) -0.0637(3) 0.2006(3) 0.0576(13) Uani 1 1 d . . . . .
H31 H 0.634745 -0.102957 0.166257 0.069 Uiso 1 1 calc R U . . .
C32 C 0.7341(4) -0.0559(3) 0.2158(3) 0.0536(12) Uani 1 1 d . . . . .
C44 C 0.8175(4) -0.1068(3) 0.1830(3) 0.0599(13) Uani 1 1 d . . . . .
H44 H 0.809872 -0.145905 0.148164 0.072 Uiso 1 1 calc R U . . .
C43 C 0.9074(4) -0.1005(4) 0.2005(3) 0.0670(15) Uani 1 1 d . . . . .
H43 H 0.961416 -0.136342 0.178801 0.080 Uiso 1 1 calc R U . . .
C33 C 0.7464(3) 0.0038(3) 0.2664(3) 0.0486(11) Uani 1 1 d . . . . .
O8A O 0.2250(15) 0.3584(16) 0.5482(13) 0.074(7) Uani 0.192(9) 1 d . U P B 2
C76 C 0.2401(7) 0.3143(6) 0.6596(5) 0.075(3) Uani 0.808(9) 1 d . U P B 1
H76C H 0.275708 0.271171 0.715325 0.090 Uiso 0.808(9) 1 calc R U P B 1
H76D H 0.217109 0.272918 0.631434 0.090 Uiso 0.808(9) 1 calc R U P B 1
O6A O 0.088(4) 0.532(2) 0.140(2) 0.142(8) Uani 0.465(9) 1 d D U P A 2
C72A C 0.0495(18) 0.6366(16) 0.1152(17) 0.147(7) Uani 0.465(9) 1 d D . P A 2
H72C H 0.099042 0.674034 0.083992 0.177 Uiso 0.465(9) 1 calc R U P A 2
H72D H 0.026578 0.654391 0.169771 0.177 Uiso 0.465(9) 1 calc R U P A 2
C73A C -0.0308(13) 0.6537(17) 0.0537(13) 0.153(6) Uani 0.465(9) 1 d D . P A 2
H73D H -0.061095 0.722531 0.033544 0.230 Uiso 0.465(9) 1 calc R U P A 2
H73E H -0.006321 0.634752 0.000738 0.230 Uiso 0.465(9) 1 calc R U P A 2
H73F H -0.078244 0.615256 0.085876 0.230 Uiso 0.465(9) 1 calc R U P A 2


_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
O1 C1 1.388(5) . ?
O1 C66 1.437(5) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C71 H71C 0.9900 . ?
C71 H71D 0.9900 . ?
C71 O6 1.423(16) . ?
C71 C70 1.395(8) . ?
C71 O6A 1.361(17) . ?
C26 C28 1.496(6) . ?
C26 C27 1.409(6) . ?
C26 C25 1.379(6) . ?
O5 C67 1.424(5) . ?
O5 C68 1.423(6) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C72 C73 1.483(11) . ?
C72 O6 1.436(15) . ?
C19 C21 1.519(6) . ?
C19 C18 1.390(6) . ?
C19 C20 1.389(6) . ?
O3 C20 1.387(5) . ?
O3 C62 1.432(5) . ?
C45 C17 1.488(6) . ?
C45 C50 1.428(6) . ?
C45 C46 1.394(6) . ?
O7 C63 1.407(6) . ?
O7 C64 1.424(6) . ?
C13 O2 1.371(5) . ?
C13 C8 1.394(6) . ?
C13 C12 1.395(6) . ?
O11 N2 1.227(5) . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
O12 N2 1.229(5) . ?
O4 C27 1.364(5) . ?
O4 C74 1.452(5) . ?
O2 C70 1.461(6) . ?
O10 N1 1.244(6) . ?
C41 H41 0.9500 . ?
C41 C42 1.387(7) . ?
C41 C40 1.377(8) . ?
C42 H42 0.9500 . ?
C42 C37 1.399(7) . ?
C37 C36 1.430(6) . ?
C37 C38 1.418(7) . ?
C36 H36 0.9500 . ?
C36 C35 1.343(6) . ?
C35 H35 0.9500 . ?
C35 C34 1.438(6) . ?
C34 C29 1.403(6) . ?
C34 C33 1.440(6) . ?
C29 C4 1.489(6) . ?
C29 C30 1.408(6) . ?
C4 C3 1.396(6) . ?
C4 C5 1.391(6) . ?
C3 H3 0.9500 . ?
C3 C2 1.380(6) . ?
N2 C24 1.458(6) . ?
C2 C28 1.518(6) . ?
C2 C1 1.381(6) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C27 C22 1.401(6) . ?
C22 C21 1.506(6) . ?
C22 C23 1.400(6) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C18 H18 0.9500 . ?
C18 C17 1.403(6) . ?
C17 C16 1.387(6) . ?
C50 C49 1.437(6) . ?
C50 C51 1.422(6) . ?
C49 C54 1.433(6) . ?
C49 C61 1.417(7) . ?
C54 C55 1.423(6) . ?
C54 C53 1.407(7) . ?
C55 C56 1.400(7) . ?
C55 C59 1.419(7) . ?
C56 H56 0.9500 . ?
C56 C57 1.381(7) . ?
C57 H57 0.9500 . ?
C57 C58 1.386(6) . ?
C40 H40 0.9500 . ?
C40 C39 1.392(8) . ?
C39 C38 1.427(6) . ?
C39 C43 1.426(7) . ?
C38 C33 1.423(7) . ?
C1 C6 1.403(6) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C66 C67 1.474(7) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C68 C69 1.506(8) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C6 C7 1.520(6) . ?
C6 C5 1.383(6) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.518(6) . ?
C8 C9 1.410(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.389(6) . ?
C10 C11 1.375(7) . ?
C10 N1 1.461(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.394(6) . ?
C12 C14 1.508(7) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.512(6) . ?
C15 C20 1.396(6) . ?
C15 C16 1.391(6) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C62 C63 1.512(6) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C64 C65 1.502(8) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C51 H51 0.9500 . ?
C51 C52 1.351(6) . ?
C52 H52 0.9500 . ?
C52 C53 1.427(6) . ?
C53 C58 1.409(7) . ?
C59 H59 0.9500 . ?
C59 C60 1.348(7) . ?
C60 H60 0.9500 . ?
C60 C61 1.437(6) . ?
C61 C47 1.389(7) . ?
C47 H47 0.9500 . ?
C47 C46 1.380(6) . ?
C46 H46 0.9500 . ?
C58 H58 0.9500 . ?
C16 H16 0.9500 . ?
C23 H23 0.9500 . ?
C23 C24 1.379(6) . ?
C24 C25 1.387(7) . ?
C25 H25 0.9500 . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C74 C75 1.455(8) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C75 H75C 0.9900 . ?
C75 H75D 0.9900 . ?
C75 O8 1.340(7) . ?
C75 O8A 1.18(2) . ?
O8 C76 1.455(9) . ?
C76A H76A 0.9900 . ?
C76A H76B 0.9900 . ?
C76A C77 1.54(5) . ?
C76A O8A 1.41(5) . ?
C77 H77D 0.9800 . ?
C77 H77E 0.9800 . ?
C77 H77F 0.9800 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C77 C76 1.511(10) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
N1 O9 1.208(5) . ?
C5 H5 0.9500 . ?
C30 H30 0.9500 . ?
C30 C31 1.387(6) . ?
C31 H31 0.9500 . ?
C31 C32 1.370(7) . ?
C32 C44 1.429(6) . ?
C32 C33 1.424(7) . ?
C44 H44 0.9500 . ?
C44 C43 1.359(7) . ?
C43 H43 0.9500 . ?
C76 H76C 0.9900 . ?
C76 H76D 0.9900 . ?
O6A C72A 1.470(18) . ?
C72A H72C 0.9900 . ?
C72A H72D 0.9900 . ?
C72A C73A 1.475(14) . ?
C73A H73D 0.9800 . ?
C73A H73E 0.9800 . ?
C73A H73F 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
C1 O1 C66 114.3(3) . . ?
H71A C71 H71B 108.2 . . ?
H71C C71 H71D 107.1 . . ?
O6 C71 H71A 109.7 . . ?
O6 C71 H71B 109.7 . . ?
C70 C71 H71A 109.7 . . ?
C70 C71 H71B 109.7 . . ?
C70 C71 H71C 107.7 . . ?
C70 C71 H71D 107.7 . . ?
C70 C71 O6 109.9(11) . . ?
O6A C71 H71C 107.7 . . ?
O6A C71 H71D 107.7 . . ?
O6A C71 C70 118.3(13) . . ?
C27 C26 C28 120.1(4) . . ?
C25 C26 C28 121.4(4) . . ?
C25 C26 C27 118.1(4) . . ?
C68 O5 C67 114.0(4) . . ?
H72A C72 H72B 107.3 . . ?
C73 C72 H72A 108.2 . . ?
C73 C72 H72B 108.2 . . ?
O6 C72 H72A 108.2 . . ?
O6 C72 H72B 108.2 . . ?
O6 C72 C73 116.5(14) . . ?
C18 C19 C21 119.3(4) . . ?
C20 C19 C21 122.3(4) . . ?
C20 C19 C18 118.2(4) . . ?
C20 O3 C62 114.8(3) . . ?
C50 C45 C17 123.4(4) . . ?
C46 C45 C17 117.8(4) . . ?
C46 C45 C50 118.7(4) . . ?
C63 O7 C64 115.2(4) . . ?
O2 C13 C8 120.2(4) . . ?
O2 C13 C12 116.9(4) . . ?
C8 C13 C12 122.5(4) . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C27 O4 C74 116.2(4) . . ?
C13 O2 C70 116.6(4) . . ?
C71 O6 C72 124.7(18) . . ?
C42 C41 H41 119.8 . . ?
C40 C41 H41 119.8 . . ?
C40 C41 C42 120.4(6) . . ?
C41 C42 H42 119.7 . . ?
C41 C42 C37 120.6(5) . . ?
C37 C42 H42 119.7 . . ?
C42 C37 C36 122.7(5) . . ?
C42 C37 C38 119.3(4) . . ?
C38 C37 C36 118.0(5) . . ?
C37 C36 H36 119.1 . . ?
C35 C36 C37 121.8(5) . . ?
C35 C36 H36 119.1 . . ?
C36 C35 H35 118.8 . . ?
C36 C35 C34 122.5(4) . . ?
C34 C35 H35 118.8 . . ?
C35 C34 C33 116.7(5) . . ?
C29 C34 C35 123.9(4) . . ?
C29 C34 C33 119.4(4) . . ?
C34 C29 C4 124.1(4) . . ?
C34 C29 C30 118.5(4) . . ?
C30 C29 C4 117.5(4) . . ?
C3 C4 C29 122.3(4) . . ?
C5 C4 C29 121.0(4) . . ?
C5 C4 C3 116.7(4) . . ?
C4 C3 H3 118.6 . . ?
C2 C3 C4 122.7(4) . . ?
C2 C3 H3 118.6 . . ?
O11 N2 O12 123.0(4) . . ?
O11 N2 C24 118.4(4) . . ?
O12 N2 C24 118.6(4) . . ?
C3 C2 C28 119.7(4) . . ?
C3 C2 C1 118.2(4) . . ?
C1 C2 C28 121.9(4) . . ?
C26 C28 C2 109.5(3) . . ?
C26 C28 H28A 109.8 . . ?
C26 C28 H28B 109.8 . . ?
C2 C28 H28A 109.8 . . ?
C2 C28 H28B 109.8 . . ?
H28A C28 H28B 108.2 . . ?
O4 C27 C26 117.5(4) . . ?
O4 C27 C22 120.2(4) . . ?
C22 C27 C26 121.8(4) . . ?
C27 C22 C21 121.4(4) . . ?
C23 C22 C27 118.2(4) . . ?
C23 C22 C21 120.2(4) . . ?
C19 C21 H21A 109.4 . . ?
C19 C21 H21B 109.4 . . ?
C22 C21 C19 111.3(4) . . ?
C22 C21 H21A 109.4 . . ?
C22 C21 H21B 109.4 . . ?
H21A C21 H21B 108.0 . . ?
C19 C18 H18 118.9 . . ?
C19 C18 C17 122.2(4) . . ?
C17 C18 H18 118.9 . . ?
C18 C17 C45 120.2(4) . . ?
C16 C17 C45 122.7(4) . . ?
C16 C17 C18 117.0(4) . . ?
C45 C50 C49 118.1(4) . . ?
C51 C50 C45 124.0(4) . . ?
C51 C50 C49 117.9(4) . . ?
C54 C49 C50 119.7(4) . . ?
C61 C49 C50 121.0(4) . . ?
C61 C49 C54 119.4(4) . . ?
C55 C54 C49 119.8(5) . . ?
C53 C54 C49 119.8(4) . . ?
C53 C54 C55 120.4(5) . . ?
C56 C55 C54 118.9(5) . . ?
C56 C55 C59 121.9(5) . . ?
C59 C55 C54 119.2(5) . . ?
C55 C56 H56 119.6 . . ?
C57 C56 C55 120.8(5) . . ?
C57 C56 H56 119.6 . . ?
C56 C57 H57 119.8 . . ?
C56 C57 C58 120.4(5) . . ?
C58 C57 H57 119.8 . . ?
C41 C40 H40 119.3 . . ?
C41 C40 C39 121.5(5) . . ?
C39 C40 H40 119.3 . . ?
C40 C39 C38 118.8(5) . . ?
C40 C39 C43 122.6(5) . . ?
C43 C39 C38 118.6(5) . . ?
C37 C38 C39 119.5(5) . . ?
C37 C38 C33 120.5(4) . . ?
C33 C38 C39 120.0(5) . . ?
O1 C1 C6 118.5(4) . . ?
C2 C1 O1 119.7(4) . . ?
C2 C1 C6 121.7(4) . . ?
O1 C66 H66A 110.0 . . ?
O1 C66 H66B 110.0 . . ?
O1 C66 C67 108.3(4) . . ?
H66A C66 H66B 108.4 . . ?
C67 C66 H66A 110.0 . . ?
C67 C66 H66B 110.0 . . ?
O5 C67 C66 108.0(4) . . ?
O5 C67 H67A 110.1 . . ?
O5 C67 H67B 110.1 . . ?
C66 C67 H67A 110.1 . . ?
C66 C67 H67B 110.1 . . ?
H67A C67 H67B 108.4 . . ?
O5 C68 H68A 110.1 . . ?
O5 C68 H68B 110.1 . . ?
O5 C68 C69 107.8(5) . . ?
H68A C68 H68B 108.5 . . ?
C69 C68 H68A 110.1 . . ?
C69 C68 H68B 110.1 . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C1 C6 C7 122.3(4) . . ?
C5 C6 C1 117.5(4) . . ?
C5 C6 C7 120.1(4) . . ?
C6 C7 H7A 109.6 . . ?
C6 C7 H7B 109.6 . . ?
H7A C7 H7B 108.2 . . ?
C8 C7 C6 110.1(4) . . ?
C8 C7 H7A 109.6 . . ?
C8 C7 H7B 109.6 . . ?
C13 C8 C7 122.0(4) . . ?
C13 C8 C9 118.6(4) . . ?
C9 C8 C7 118.9(4) . . ?
C8 C9 H9 121.0 . . ?
C10 C9 C8 118.0(5) . . ?
C10 C9 H9 121.0 . . ?
C9 C10 N1 118.1(5) . . ?
C11 C10 C9 122.9(4) . . ?
C11 C10 N1 118.9(4) . . ?
C10 C11 H11 120.1 . . ?
C10 C11 C12 119.8(4) . . ?
C12 C11 H11 120.1 . . ?
C13 C12 C14 120.1(4) . . ?
C11 C12 C13 117.9(5) . . ?
C11 C12 C14 121.5(4) . . ?
C12 C14 H14A 109.8 . . ?
C12 C14 H14B 109.8 . . ?
C12 C14 C15 109.4(4) . . ?
H14A C14 H14B 108.2 . . ?
C15 C14 H14A 109.8 . . ?
C15 C14 H14B 109.8 . . ?
C20 C15 C14 122.4(4) . . ?
C16 C15 C14 120.0(4) . . ?
C16 C15 C20 117.4(4) . . ?
C19 C20 C15 121.9(4) . . ?
O3 C20 C19 118.4(4) . . ?
O3 C20 C15 119.7(4) . . ?
O3 C62 H62A 110.2 . . ?
O3 C62 H62B 110.2 . . ?
O3 C62 C63 107.4(3) . . ?
H62A C62 H62B 108.5 . . ?
C63 C62 H62A 110.2 . . ?
C63 C62 H62B 110.2 . . ?
O7 C63 C62 114.3(5) . . ?
O7 C63 H63A 108.7 . . ?
O7 C63 H63B 108.7 . . ?
C62 C63 H63A 108.7 . . ?
C62 C63 H63B 108.7 . . ?
H63A C63 H63B 107.6 . . ?
O7 C64 H64A 110.3 . . ?
O7 C64 H64B 110.3 . . ?
O7 C64 C65 107.0(4) . . ?
H64A C64 H64B 108.6 . . ?
C65 C64 H64A 110.3 . . ?
C65 C64 H64B 110.3 . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C50 C51 H51 119.0 . . ?
C52 C51 C50 122.1(4) . . ?
C52 C51 H51 119.0 . . ?
C51 C52 H52 119.4 . . ?
C51 C52 C53 121.2(5) . . ?
C53 C52 H52 119.4 . . ?
C54 C53 C52 119.2(5) . . ?
C54 C53 C58 118.5(4) . . ?
C58 C53 C52 122.2(5) . . ?
C55 C59 H59 119.4 . . ?
C60 C59 C55 121.2(5) . . ?
C60 C59 H59 119.4 . . ?
C59 C60 H60 119.2 . . ?
C59 C60 C61 121.5(5) . . ?
C61 C60 H60 119.2 . . ?
C49 C61 C60 118.9(5) . . ?
C47 C61 C49 118.9(4) . . ?
C47 C61 C60 122.3(5) . . ?
C61 C47 H47 119.7 . . ?
C46 C47 C61 120.5(5) . . ?
C46 C47 H47 119.7 . . ?
C45 C46 H46 118.7 . . ?
C47 C46 C45 122.7(5) . . ?
C47 C46 H46 118.7 . . ?
C57 C58 C53 120.9(5) . . ?
C57 C58 H58 119.5 . . ?
C53 C58 H58 119.5 . . ?
C17 C16 C15 123.1(4) . . ?
C17 C16 H16 118.4 . . ?
C15 C16 H16 118.4 . . ?
C22 C23 H23 120.4 . . ?
C24 C23 C22 119.1(5) . . ?
C24 C23 H23 120.4 . . ?
C23 C24 N2 118.9(5) . . ?
C23 C24 C25 122.4(4) . . ?
C25 C24 N2 118.7(4) . . ?
C26 C25 C24 119.8(4) . . ?
C26 C25 H25 120.1 . . ?
C24 C25 H25 120.1 . . ?
O4 C74 H74A 109.2 . . ?
O4 C74 H74B 109.2 . . ?
O4 C74 C75 112.1(5) . . ?
H74A C74 H74B 107.9 . . ?
C75 C74 H74A 109.2 . . ?
C75 C74 H74B 109.2 . . ?
C74 C75 H75A 109.5 . . ?
C74 C75 H75B 109.5 . . ?
C74 C75 H75C 101.9 . . ?
C74 C75 H75D 101.9 . . ?
H75A C75 H75B 108.1 . . ?
H75C C75 H75D 104.7 . . ?
O8 C75 C74 110.6(6) . . ?
O8 C75 H75A 109.5 . . ?
O8 C75 H75B 109.5 . . ?
O8A C75 C74 140.5(11) . . ?
O8A C75 H75C 101.9 . . ?
O8A C75 H75D 101.9 . . ?
C75 O8 C76 114.2(6) . . ?
H76A C76A H76B 108.4 . . ?
C77 C76A H76A 110.0 . . ?
C77 C76A H76B 110.0 . . ?
O8A C76A H76A 110.0 . . ?
O8A C76A H76B 110.0 . . ?
O8A C76A C77 109(3) . . ?
C76A C77 H77D 109.5 . . ?
C76A C77 H77E 109.5 . . ?
C76A C77 H77F 109.5 . . ?
H77D C77 H77E 109.5 . . ?
H77D C77 H77F 109.5 . . ?
H77E C77 H77F 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C76 C77 H77A 109.5 . . ?
C76 C77 H77B 109.5 . . ?
C76 C77 H77C 109.5 . . ?
C71 C70 O2 117.2(5) . . ?
C71 C70 H70A 108.0 . . ?
C71 C70 H70B 108.0 . . ?
O2 C70 H70A 108.0 . . ?
O2 C70 H70B 108.0 . . ?
H70A C70 H70B 107.2 . . ?
O10 N1 C10 118.2(5) . . ?
O9 N1 O10 123.4(5) . . ?
O9 N1 C10 118.4(5) . . ?
C4 C5 H5 118.5 . . ?
C6 C5 C4 122.9(4) . . ?
C6 C5 H5 118.5 . . ?
C29 C30 H30 119.0 . . ?
C31 C30 C29 122.0(5) . . ?
C31 C30 H30 119.0 . . ?
C30 C31 H31 119.6 . . ?
C32 C31 C30 120.8(5) . . ?
C32 C31 H31 119.6 . . ?
C31 C32 C44 121.8(5) . . ?
C31 C32 C33 119.4(4) . . ?
C33 C32 C44 118.8(5) . . ?
C32 C44 H44 119.4 . . ?
C43 C44 C32 121.3(5) . . ?
C43 C44 H44 119.4 . . ?
C39 C43 H43 119.3 . . ?
C44 C43 C39 121.4(5) . . ?
C44 C43 H43 119.3 . . ?
C38 C33 C34 120.3(5) . . ?
C38 C33 C32 119.8(4) . . ?
C32 C33 C34 119.8(5) . . ?
C75 O8A C76A 141(3) . . ?
O8 C76 C77 114.3(6) . . ?
O8 C76 H76C 108.7 . . ?
O8 C76 H76D 108.7 . . ?
C77 C76 H76C 108.7 . . ?
C77 C76 H76D 108.7 . . ?
H76C C76 H76D 107.6 . . ?
C71 O6A C72A 100.1(16) . . ?
O6A C72A H72C 111.1 . . ?
O6A C72A H72D 111.1 . . ?
O6A C72A C73A 103.4(18) . . ?
H72C C72A H72D 109.0 . . ?
C73A C72A H72C 111.1 . . ?
C73A C72A H72D 111.1 . . ?
C72A C73A H73D 109.5 . . ?
C72A C73A H73E 109.5 . . ?
C72A C73A H73F 109.5 . . ?
H73D C73A H73E 109.5 . . ?
H73D C73A H73F 109.5 . . ?
H73E C73A H73F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C6 C7 1.1(7) . . . . ?
O1 C1 C6 C5 177.5(4) . . . . ?
O1 C66 C67 O5 66.0(6) . . . . ?
C71 O6A C72A C73A -145(3) . . . . ?
C26 C27 C22 C21 166.6(4) . . . . ?
C26 C27 C22 C23 -7.9(6) . . . . ?
C19 C18 C17 C45 173.6(4) . . . . ?
C19 C18 C17 C16 -2.6(6) . . . . ?
O3 C62 C63 O7 -49.0(6) . . . . ?
C45 C17 C16 C15 -177.0(4) . . . . ?
C45 C50 C49 C54 -177.4(3) . . . . ?
C45 C50 C49 C61 2.7(5) . . . . ?
C45 C50 C51 C52 177.4(4) . . . . ?
C13 O2 C70 C71 -70.4(8) . . . . ?
C13 C8 C9 C10 0.2(6) . . . . ?
C13 C12 C14 C15 72.0(5) . . . . ?
O11 N2 C24 C23 -19.2(6) . . . . ?
O11 N2 C24 C25 159.4(4) . . . . ?
C73 C72 O6 C71 171(3) . . . . ?
O12 N2 C24 C23 163.0(4) . . . . ?
O12 N2 C24 C25 -18.3(6) . . . . ?
O4 C27 C22 C21 -5.1(6) . . . . ?
O4 C27 C22 C23 -179.5(4) . . . . ?
O4 C74 C75 O8 74.9(7) . . . . ?
O4 C74 C75 O8A -11(2) . . . . ?
O2 C13 C8 C7 -4.5(6) . . . . ?
O2 C13 C8 C9 -176.9(4) . . . . ?
O2 C13 C12 C11 178.4(4) . . . . ?
O2 C13 C12 C14 6.3(6) . . . . ?
O6 C71 C70 O2 80(2) . . . . ?
C41 C42 C37 C36 -176.9(4) . . . . ?
C41 C42 C37 C38 0.7(7) . . . . ?
C41 C40 C39 C38 -1.0(7) . . . . ?
C41 C40 C39 C43 179.8(5) . . . . ?
C42 C41 C40 C39 1.2(8) . . . . ?
C42 C37 C36 C35 179.6(4) . . . . ?
C42 C37 C38 C39 -0.6(6) . . . . ?
C42 C37 C38 C33 178.9(4) . . . . ?
C37 C36 C35 C34 2.3(6) . . . . ?
C37 C38 C33 C34 0.6(6) . . . . ?
C37 C38 C33 C32 179.9(4) . . . . ?
C36 C37 C38 C39 177.1(4) . . . . ?
C36 C37 C38 C33 -3.4(6) . . . . ?
C36 C35 C34 C29 176.2(4) . . . . ?
C36 C35 C34 C33 -5.0(6) . . . . ?
C35 C34 C29 C4 -4.0(6) . . . . ?
C35 C34 C29 C30 176.1(4) . . . . ?
C35 C34 C33 C38 3.5(5) . . . . ?
C35 C34 C33 C32 -175.8(3) . . . . ?
C34 C29 C4 C3 -40.5(6) . . . . ?
C34 C29 C4 C5 141.0(4) . . . . ?
C34 C29 C30 C31 0.6(6) . . . . ?
C29 C34 C33 C38 -177.7(4) . . . . ?
C29 C34 C33 C32 3.0(5) . . . . ?
C29 C4 C3 C2 178.9(4) . . . . ?
C29 C4 C5 C6 176.8(4) . . . . ?
C29 C30 C31 C32 1.1(6) . . . . ?
C4 C29 C30 C31 -179.3(3) . . . . ?
C4 C3 C2 C28 -168.2(4) . . . . ?
C4 C3 C2 C1 6.2(7) . . . . ?
C3 C4 C5 C6 -1.8(7) . . . . ?
C3 C2 C28 C26 46.6(5) . . . . ?
C3 C2 C1 O1 178.5(4) . . . . ?
C3 C2 C1 C6 -5.6(7) . . . . ?
N2 C24 C25 C26 -179.7(4) . . . . ?
C2 C1 C6 C7 -174.8(4) . . . . ?
C2 C1 C6 C5 1.5(7) . . . . ?
C28 C26 C27 O4 7.4(6) . . . . ?
C28 C26 C27 C22 -164.5(4) . . . . ?
C28 C26 C25 C24 169.0(4) . . . . ?
C28 C2 C1 O1 -7.2(7) . . . . ?
C28 C2 C1 C6 168.7(4) . . . . ?
C27 C26 C28 C2 73.8(5) . . . . ?
C27 C26 C25 C24 -4.1(6) . . . . ?
C27 O4 C74 C75 -97.3(6) . . . . ?
C27 C22 C21 C19 -64.2(5) . . . . ?
C27 C22 C23 C24 2.5(6) . . . . ?
C22 C23 C24 N2 -179.5(4) . . . . ?
C22 C23 C24 C25 1.9(6) . . . . ?
C21 C19 C18 C17 177.7(4) . . . . ?
C21 C19 C20 O3 4.2(6) . . . . ?
C21 C19 C20 C15 -173.4(4) . . . . ?
C21 C22 C23 C24 -172.0(4) . . . . ?
C18 C19 C21 C22 -61.2(5) . . . . ?
C18 C19 C20 O3 180.0(4) . . . . ?
C18 C19 C20 C15 2.4(6) . . . . ?
C18 C17 C16 C15 -0.9(6) . . . . ?
C17 C45 C50 C49 175.5(3) . . . . ?
C17 C45 C50 C51 -5.3(6) . . . . ?
C17 C45 C46 C47 -178.2(4) . . . . ?
C50 C45 C17 C18 143.2(4) . . . . ?
C50 C45 C17 C16 -40.9(6) . . . . ?
C50 C45 C46 C47 0.4(6) . . . . ?
C50 C49 C54 C55 179.5(3) . . . . ?
C50 C49 C54 C53 -0.3(5) . . . . ?
C50 C49 C61 C60 -179.7(4) . . . . ?
C50 C49 C61 C47 0.5(6) . . . . ?
C50 C51 C52 C53 0.2(6) . . . . ?
C49 C50 C51 C52 -3.4(6) . . . . ?
C49 C54 C55 C56 -179.8(4) . . . . ?
C49 C54 C55 C59 0.6(6) . . . . ?
C49 C54 C53 C52 -2.9(6) . . . . ?
C49 C54 C53 C58 -180.0(4) . . . . ?
C49 C61 C47 C46 -3.3(6) . . . . ?
C54 C49 C61 C60 0.3(6) . . . . ?
C54 C49 C61 C47 -179.5(4) . . . . ?
C54 C55 C56 C57 0.3(6) . . . . ?
C54 C55 C59 C60 -0.4(6) . . . . ?
C54 C53 C58 C57 -0.8(6) . . . . ?
C55 C54 C53 C52 177.4(4) . . . . ?
C55 C54 C53 C58 0.3(6) . . . . ?
C55 C56 C57 C58 -0.8(7) . . . . ?
C55 C59 C60 C61 0.2(7) . . . . ?
C56 C55 C59 C60 180.0(4) . . . . ?
C56 C57 C58 C53 1.1(7) . . . . ?
C40 C41 C42 C37 -1.0(8) . . . . ?
C40 C39 C38 C37 0.7(6) . . . . ?
C40 C39 C38 C33 -178.8(4) . . . . ?
C40 C39 C43 C44 179.7(5) . . . . ?
C39 C38 C33 C34 -179.9(4) . . . . ?
C39 C38 C33 C32 -0.6(6) . . . . ?
C38 C37 C36 C35 2.0(6) . . . . ?
C38 C39 C43 C44 0.5(7) . . . . ?
C1 O1 C66 C67 -170.7(4) . . . . ?
C1 C2 C28 C26 -127.5(4) . . . . ?
C1 C6 C7 C8 115.8(5) . . . . ?
C1 C6 C5 C4 2.2(7) . . . . ?
C66 O1 C1 C2 -87.5(5) . . . . ?
C66 O1 C1 C6 96.4(4) . . . . ?
C67 O5 C68 C69 -176.8(5) . . . . ?
C68 O5 C67 C66 -171.8(5) . . . . ?
C6 C7 C8 C13 -61.8(5) . . . . ?
C6 C7 C8 C9 110.6(5) . . . . ?
C7 C6 C5 C4 178.7(4) . . . . ?
C7 C8 C9 C10 -172.4(4) . . . . ?
C8 C13 O2 C70 -75.7(5) . . . . ?
C8 C13 C12 C11 6.0(6) . . . . ?
C8 C13 C12 C14 -166.1(4) . . . . ?
C8 C9 C10 C11 2.9(7) . . . . ?
C8 C9 C10 N1 179.2(4) . . . . ?
C9 C10 C11 C12 -1.6(7) . . . . ?
C9 C10 N1 O10 -3.7(7) . . . . ?
C9 C10 N1 O9 176.2(5) . . . . ?
C10 C11 C12 C13 -2.8(6) . . . . ?
C10 C11 C12 C14 169.2(4) . . . . ?
C11 C10 N1 O10 172.8(5) . . . . ?
C11 C10 N1 O9 -7.4(7) . . . . ?
C11 C12 C14 C15 -99.8(4) . . . . ?
C12 C13 O2 C70 111.7(5) . . . . ?
C12 C13 C8 C7 167.7(4) . . . . ?
C12 C13 C8 C9 -4.7(6) . . . . ?
C12 C14 C15 C20 -127.3(4) . . . . ?
C12 C14 C15 C16 48.2(5) . . . . ?
C14 C15 C20 C19 170.0(4) . . . . ?
C14 C15 C20 O3 -7.6(6) . . . . ?
C14 C15 C16 C17 -170.8(4) . . . . ?
C20 C19 C21 C22 114.5(5) . . . . ?
C20 C19 C18 C17 1.9(6) . . . . ?
C20 O3 C62 C63 -151.0(4) . . . . ?
C20 C15 C16 C17 4.9(6) . . . . ?
C62 O3 C20 C19 103.2(4) . . . . ?
C62 O3 C20 C15 -79.1(5) . . . . ?
C63 O7 C64 C65 178.4(5) . . . . ?
C64 O7 C63 C62 -65.5(6) . . . . ?
C51 C50 C49 C54 3.3(5) . . . . ?
C51 C50 C49 C61 -176.6(4) . . . . ?
C51 C52 C53 C54 3.0(6) . . . . ?
C51 C52 C53 C58 179.9(4) . . . . ?
C52 C53 C58 C57 -177.8(4) . . . . ?
C53 C54 C55 C56 0.0(6) . . . . ?
C53 C54 C55 C59 -179.7(4) . . . . ?
C59 C55 C56 C57 179.9(4) . . . . ?
C59 C60 C61 C49 -0.2(6) . . . . ?
C59 C60 C61 C47 179.6(4) . . . . ?
C60 C61 C47 C46 176.9(4) . . . . ?
C61 C49 C54 C55 -0.5(6) . . . . ?
C61 C49 C54 C53 179.7(4) . . . . ?
C61 C47 C46 C45 2.9(7) . . . . ?
C46 C45 C17 C18 -38.2(6) . . . . ?
C46 C45 C17 C16 137.7(4) . . . . ?
C46 C45 C50 C49 -3.1(5) . . . . ?
C46 C45 C50 C51 176.2(4) . . . . ?
C16 C15 C20 C19 -5.6(6) . . . . ?
C16 C15 C20 O3 176.8(4) . . . . ?
C23 C22 C21 C19 110.2(5) . . . . ?
C23 C24 C25 C26 -1.1(7) . . . . ?
C25 C26 C28 C2 -99.1(4) . . . . ?
C25 C26 C27 O4 -179.4(4) . . . . ?
C25 C26 C27 C22 8.7(6) . . . . ?
C74 O4 C27 C26 112.9(4) . . . . ?
C74 O4 C27 C22 -75.1(5) . . . . ?
C74 C75 O8 C76 -162.2(6) . . . . ?
C74 C75 O8A C76A 140(3) . . . . ?
C75 O8 C76 C77 -64.2(9) . . . . ?
C77 C76A O8A C75 34(5) . . . . ?
C70 C71 O6 C72 -169(4) . . . . ?
C70 C71 O6A C72A -172(2) . . . . ?
N1 C10 C11 C12 -177.9(4) . . . . ?
C5 C4 C3 C2 -2.6(7) . . . . ?
C5 C6 C7 C8 -60.5(6) . . . . ?
C30 C29 C4 C3 139.3(4) . . . . ?
C30 C29 C4 C5 -39.1(6) . . . . ?
C30 C31 C32 C44 178.8(4) . . . . ?
C30 C31 C32 C33 -0.7(6) . . . . ?
C31 C32 C44 C43 -178.3(4) . . . . ?
C31 C32 C33 C34 -1.4(6) . . . . ?
C31 C32 C33 C38 179.4(4) . . . . ?
C32 C44 C43 C39 -1.4(7) . . . . ?
C44 C32 C33 C34 179.1(4) . . . . ?
C44 C32 C33 C38 -0.2(6) . . . . ?
C43 C39 C38 C37 179.9(4) . . . . ?
C43 C39 C38 C33 0.5(6) . . . . ?
C33 C34 C29 C4 177.3(3) . . . . ?
C33 C34 C29 C30 -2.6(5) . . . . ?
C33 C32 C44 C43 1.2(6) . . . . ?
O6A C71 C70 O2 64(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
