# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_da-si3
_database_code_depnum_ccdc_archive 'CCDC 2378167'
loop_
_audit_author_name
_audit_author_address
'Olaf Fuhr'
;Karlsruher Institut fuer Technologie (KIT)
Germany
;
_audit_update_record             
;
2024-08-17 deposited with the CCDC.	2025-04-08 downloaded from the CCDC.
;
_audit_creation_date             2023-12-04
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
olaf.fuhr@kit.edu
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C86 H40 N6 O6, 8(C4 H8 O)'
_chemical_formula_sum            'C118 H104 N6 O14'
_chemical_formula_weight         1830.07
_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 0.0148 0.0070 '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 0.0253 0.0136 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0412 0.0250 '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                   14.7673(5)
_cell_length_b                   16.6167(7)
_cell_length_c                   20.5716(8)
_cell_angle_alpha                71.702(3)
_cell_angle_beta                 89.043(3)
_cell_angle_gamma                88.782(3)
_cell_volume                     4791.3(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    41283
_cell_measurement_temperature    200
_cell_measurement_theta_max      64.30
_cell_measurement_theta_min      2.60
_shelx_estimated_absorpt_T_max   0.987
_shelx_estimated_absorpt_T_min   0.939
_exptl_absorpt_coefficient_mu    0.428
_exptl_absorpt_correction_T_max  0.9878
_exptl_absorpt_correction_T_min  0.9404
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1932
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0560
_diffrn_reflns_av_unetI/netI     0.0501
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            63770
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        53.597
_diffrn_reflns_theta_max         55.000
_diffrn_reflns_theta_min         2.604
_diffrn_ambient_temperature      200
_diffrn_detector                 'Eiger R 4M'
_diffrn_detector_area_resol_mean 13.33
_diffrn_detector_type            DECTRIS
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_details      
;
 1857 frames, detector distance = 80 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'Stoe StadiVari'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '1.2 0.6 mm diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Ga K\a'
_diffrn_radiation_wavelength     1.34143
_diffrn_source                   'Metal Jet D2+'
_diffrn_source_current           3.57
_diffrn_source_power             0.250
_diffrn_source_target            Ga
_diffrn_source_type              'Metal Jet D2+'
_diffrn_source_voltage           70
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11919
_reflns_number_total             17937
_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       
;
X-Area Recipe 1.37.0.0 (STOE, 2021)
;
_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.186.0 (STOE, 2022)
;
_computing_data_reduction        
;
X-Area Integrate 2.5.3.0 (STOE, 2021)
X-Area LANA 2.7.5.0 (STOE, 2022)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 2.1, Darmstadt 2022
;
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.914
_refine_diff_density_min         -0.633
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1238
_refine_ls_number_reflns         17937
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1119
_refine_ls_R_factor_gt           0.0811
_refine_ls_restrained_S_all      1.071
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1773P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2404
_refine_ls_wR_factor_ref         0.2587
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 O14B-C18B
 1.43 with sigma of 0.02
 O14B-C15B
 1.43 with sigma of 0.02
3. Others
 Fixed Sof: O14A(0.5) C115(0.5) H11K(0.5) H11L(0.5) C116(0.5) H11M(0.5)
 H11N(0.5) C117(0.5) H11O(0.5) H11P(0.5) C118(0.5) H11Q(0.5) H11R(0.5)
 O14B(0.5) C15B(0.5) H15A(0.5) H15B(0.5) C16B(0.5) H16A(0.5) H16B(0.5)
 C17B(0.5) H17A(0.5) H17B(0.5) C18B(0.5) H18A(0.5) H18B(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C87(H87A,H87B), C88(H88A,H88B), C89(H89A,H89B), C90(H90A,H90B), C91(H91A,
 H91B), C92(H92A,H92B), C93(H93A,H93B), C94(H94A,H94B), C95(H95A,H95B),
 C96(H96A,H96B), C97(H97A,H97B), C98(H98A,H98B), C99(H99A,H99B), C100(H10A,
 H10B), C101(H10C,H10D), C102(H10E,H10F), C103(H10G,H10H), C104(H10I,H10J),
 C105(H10K,H10L), C106(H10M,H10N), C107(H10O,H10P), C108(H10Q,H10R), C109(H10S,
 H10T), C110(H11A,H11B), C111(H11C,H11D), C112(H11E,H11F), C113(H11G,H11H),
 C114(H11I,H11J), C115(H11K,H11L), C116(H11M,H11N), C117(H11O,H11P), C118(H11Q,
 H11R), C15B(H15A,H15B), C16B(H16A,H16B), C17B(H17A,H17B), C18B(H18A,H18B)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C12(H12), C13(H13), C20(H20), C21(H21), C22(H22),
 C26(H26), C27(H27), C29(H29), C30(H30), C32(H32), C33(H33), C35(H35), C36(H36),
  C38(H38), C39(H39), C41(H41), C42(H42), C44(H44), C45(H45), C46(H46),
 C47(H47), C50(H50), C51(H51), C53(H53), C60(H60), C62(H62), C63(H63), C66(H66),
  C67(H67), C69(H69), C76(H76), C78(H78), C79(H79), C82(H82), C83(H83),
 C84(H84), C85(H85)
;
_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 0.48247(13) 0.85849(12) 0.26067(11) 0.0450(5) Uani 1 1 d . . . . .
O2 O 0.25841(11) 0.72370(12) 0.40890(10) 0.0371(5) Uani 1 1 d . . . . .
O3 O 0.37499(12) 0.64700(12) 0.54654(10) 0.0384(5) Uani 1 1 d . . . . .
O4 O 0.11583(12) 0.50402(12) 0.63345(10) 0.0370(5) Uani 1 1 d . . . . .
O5 O 0.24613(12) 0.33142(13) 0.66146(11) 0.0414(5) Uani 1 1 d . . . . .
O6 O 0.00191(12) 0.16309(12) 0.74442(10) 0.0390(5) Uani 1 1 d . . . . .
N1 N 0.35730(13) 0.81090(14) 0.33089(12) 0.0328(5) Uani 1 1 d . . . . .
N2 N 0.24372(13) 0.58641(14) 0.60286(12) 0.0311(5) Uani 1 1 d . . . . .
N3 N 0.13778(14) 0.23474(14) 0.71790(11) 0.0319(5) Uani 1 1 d . . . . .
N4 N 0.16106(15) 1.11843(15) 0.26941(12) 0.0375(6) Uani 1 1 d . . . . .
N5 N 0.20278(15) 0.73988(15) 0.80967(12) 0.0369(5) Uani 1 1 d . . . . .
N6 N 0.32878(16) 0.05997(16) 0.95628(13) 0.0418(6) Uani 1 1 d . . . . .
C1 C 0.44320(16) 0.80324(18) 0.30333(15) 0.0344(6) Uani 1 1 d . . . . .
C2 C 0.47152(16) 0.71358(17) 0.33602(14) 0.0327(6) Uani 1 1 d . . . . .
C3 C 0.54980(17) 0.67238(19) 0.32588(16) 0.0404(7) Uani 1 1 d . . . . .
H3 H 0.596540 0.701648 0.296042 0.048 Uiso 1 1 calc R U . . .
C4 C 0.55762(18) 0.58634(19) 0.36104(16) 0.0414(7) Uani 1 1 d . . . . .
H4 H 0.611527 0.556489 0.356058 0.050 Uiso 1 1 calc R U . . .
C5 C 0.48909(17) 0.54332(18) 0.40292(15) 0.0352(6) Uani 1 1 d . . . . .
H5 H 0.496119 0.484081 0.424981 0.042 Uiso 1 1 calc R U . . .
C6 C 0.40929(16) 0.58435(17) 0.41396(14) 0.0299(6) Uani 1 1 d . . . . .
C7 C 0.40293(16) 0.67149(17) 0.37976(14) 0.0303(6) Uani 1 1 d . . . . .
C8 C 0.32905(16) 0.73410(17) 0.37740(14) 0.0315(6) Uani 1 1 d . . . . .
C9 C 0.31208(16) 0.60101(16) 0.55128(13) 0.0287(6) Uani 1 1 d . . . . .
C10 C 0.28982(15) 0.54473(16) 0.50993(13) 0.0273(5) Uani 1 1 d . . . . .
C11 C 0.33301(16) 0.53372(16) 0.45241(13) 0.0289(6) Uani 1 1 d . . . . .
C12 C 0.29951(17) 0.47015(18) 0.42882(14) 0.0348(6) Uani 1 1 d . . . . .
H12 H 0.328990 0.458803 0.391151 0.042 Uiso 1 1 calc R U . . .
C13 C 0.22477(18) 0.42306(18) 0.45846(15) 0.0349(6) Uani 1 1 d . . . . .
H13 H 0.203586 0.381266 0.440027 0.042 Uiso 1 1 calc R U . . .
C14 C 0.17980(16) 0.43563(16) 0.51486(13) 0.0279(5) Uani 1 1 d . . . . .
C15 C 0.21498(16) 0.49701(16) 0.53942(13) 0.0274(5) Uani 1 1 d . . . . .
C16 C 0.18252(16) 0.52569(16) 0.59747(14) 0.0293(6) Uani 1 1 d . . . . .
C17 C 0.17256(16) 0.30144(17) 0.66276(14) 0.0307(6) Uani 1 1 d . . . . .
C18 C 0.10070(16) 0.32434(16) 0.61034(13) 0.0277(5) Uani 1 1 d . . . . .
C19 C 0.09979(16) 0.38338(16) 0.54522(14) 0.0280(6) Uani 1 1 d . . . . .
C20 C 0.02107(17) 0.38905(17) 0.50735(15) 0.0324(6) Uani 1 1 d . . . . .
H20 H 0.017684 0.429037 0.462768 0.039 Uiso 1 1 calc R U . . .
C21 C -0.05283(17) 0.33734(18) 0.53346(15) 0.0360(6) Uani 1 1 d . . . . .
H21 H -0.105544 0.342907 0.506447 0.043 Uiso 1 1 calc R U . . .
C22 C -0.05053(17) 0.27791(17) 0.59825(15) 0.0339(6) Uani 1 1 d . . . . .
H22 H -0.100195 0.241837 0.615944 0.041 Uiso 1 1 calc R U . . .
C23 C 0.02670(16) 0.27346(16) 0.63573(14) 0.0297(6) Uani 1 1 d . . . . .
C24 C 0.04899(16) 0.21591(17) 0.70507(14) 0.0312(6) Uani 1 1 d . . . . .
C25 C 0.30695(17) 0.88901(17) 0.31443(14) 0.0327(6) Uani 1 1 d . . . . .
C26 C 0.34710(18) 0.95956(18) 0.32260(16) 0.0379(7) Uani 1 1 d . . . . .
H26 H 0.407413 0.956023 0.338739 0.045 Uiso 1 1 calc R U . . .
C27 C 0.29865(18) 1.03560(18) 0.30705(16) 0.0377(7) Uani 1 1 d . . . . .
H27 H 0.326117 1.084736 0.311553 0.045 Uiso 1 1 calc R U . . .
C28 C 0.20992(18) 1.03958(17) 0.28490(15) 0.0347(6) Uani 1 1 d . . . . .
C29 C 0.17036(18) 0.96862(18) 0.27716(15) 0.0377(7) Uani 1 1 d . . . . .
H29 H 0.109402 0.971539 0.262421 0.045 Uiso 1 1 calc R U . . .
C30 C 0.21931(17) 0.89320(18) 0.29081(15) 0.0349(6) Uani 1 1 d . . . . .
H30 H 0.192922 0.844850 0.284022 0.042 Uiso 1 1 calc R U . . .
C31 C 0.23702(17) 0.62770(16) 0.65427(14) 0.0311(6) Uani 1 1 d . . . . .
C32 C 0.30292(19) 0.6177(2) 0.70221(16) 0.0410(7) Uani 1 1 d . . . . .
H32 H 0.355629 0.584564 0.700517 0.049 Uiso 1 1 calc R U . . .
C33 C 0.29336(19) 0.6555(2) 0.75341(17) 0.0430(7) Uani 1 1 d . . . . .
H33 H 0.340021 0.649319 0.785942 0.052 Uiso 1 1 calc R U . . .
C34 C 0.21589(17) 0.70219(17) 0.75691(14) 0.0331(6) Uani 1 1 d . . . . .
C35 C 0.14949(18) 0.71223(19) 0.70856(16) 0.0375(7) Uani 1 1 d . . . . .
H35 H 0.096286 0.744523 0.710662 0.045 Uiso 1 1 calc R U . . .
C36 C 0.15976(18) 0.67562(19) 0.65700(15) 0.0370(6) Uani 1 1 d . . . . .
H36 H 0.114041 0.683270 0.623550 0.044 Uiso 1 1 calc R U . . .
C37 C 0.18743(17) 0.19099(17) 0.77802(14) 0.0317(6) Uani 1 1 d . . . . .
C38 C 0.27246(17) 0.15586(18) 0.77256(15) 0.0355(6) Uani 1 1 d . . . . .
H38 H 0.297909 0.161129 0.728727 0.043 Uiso 1 1 calc R U . . .
C39 C 0.31969(18) 0.11342(18) 0.83087(15) 0.0378(7) Uani 1 1 d . . . . .
H39 H 0.378653 0.091118 0.827229 0.045 Uiso 1 1 calc R U . . .
C40 C 0.28107(18) 0.10317(18) 0.89518(15) 0.0358(6) Uani 1 1 d . . . . .
C41 C 0.19535(19) 0.13658(19) 0.90008(15) 0.0392(7) Uani 1 1 d . . . . .
H41 H 0.168274 0.128363 0.943851 0.047 Uiso 1 1 calc R U . . .
C42 C 0.14926(18) 0.18144(18) 0.84221(15) 0.0350(6) Uani 1 1 d . . . . .
H42 H 0.091462 0.205898 0.846003 0.042 Uiso 1 1 calc R U . . .
C43 C 0.12709(18) 1.16531(18) 0.20482(15) 0.0358(6) Uani 1 1 d . . . . .
C44 C 0.1278(2) 1.1458(2) 0.14449(16) 0.0443(7) Uani 1 1 d . . . . .
H44 H 0.154002 1.094235 0.141866 0.053 Uiso 1 1 calc R U . . .
C45 C 0.0891(2) 1.2039(2) 0.08803(18) 0.0525(8) Uani 1 1 d . . . . .
H45 H 0.088911 1.192113 0.045732 0.063 Uiso 1 1 calc R U . . .
C46 C 0.0498(2) 1.2802(2) 0.09182(18) 0.0520(8) Uani 1 1 d . . . . .
H46 H 0.022604 1.318735 0.052397 0.062 Uiso 1 1 calc R U . . .
C47 C 0.0504(2) 1.2994(2) 0.15167(17) 0.0460(8) Uani 1 1 d . . . . .
H47 H 0.024903 1.351524 0.153705 0.055 Uiso 1 1 calc R U . . .
C48 C 0.08867(17) 1.24192(18) 0.20978(15) 0.0369(7) Uani 1 1 d . . . . .
C49 C 0.09990(17) 1.24069(17) 0.27973(15) 0.0349(6) Uani 1 1 d . . . . .
C50 C 0.07330(18) 1.29624(18) 0.31582(16) 0.0376(7) Uani 1 1 d . . . . .
H50 H 0.045863 1.349538 0.292561 0.045 Uiso 1 1 calc R U . . .
C51 C 0.08719(18) 1.27305(19) 0.38469(17) 0.0401(7) Uani 1 1 d . . . . .
H51 H 0.068482 1.310489 0.409197 0.048 Uiso 1 1 calc R U . . .
C52 C 0.12888(18) 1.19440(18) 0.42045(15) 0.0374(6) Uani 1 1 d . . . . .
C53 C 0.15929(19) 1.13999(18) 0.38482(15) 0.0386(7) Uani 1 1 d . . . . .
H53 H 0.190146 1.088344 0.407708 0.046 Uiso 1 1 calc R U . . .
C54 C 0.14322(17) 1.16338(17) 0.31484(15) 0.0342(6) Uani 1 1 d . . . . .
C55 C 0.1356(2) 1.16672(19) 0.49344(17) 0.0428(7) Uani 1 1 d . . . . .
C56 C 0.1360(2) 1.13320(19) 0.55500(17) 0.0431(7) Uani 1 1 d . . . . .
C57 C 0.1343(2) 1.0859(2) 0.62237(17) 0.0444(7) Uani 1 1 d . . . . .
C58 C 0.1314(2) 1.0358(2) 0.67963(17) 0.0420(7) Uani 1 1 d . . . . .
C59 C 0.17247(18) 0.82297(18) 0.79985(15) 0.0348(6) Uani 1 1 d . . . . .
C60 C 0.16381(18) 0.88871(18) 0.73901(15) 0.0367(6) Uani 1 1 d . . . . .
H60 H 0.176697 0.880317 0.696179 0.044 Uiso 1 1 calc R U . . .
C61 C 0.13554(19) 0.96759(18) 0.74286(16) 0.0390(7) Uani 1 1 d . . . . .
C62 C 0.1155(2) 0.9792(2) 0.80667(17) 0.0462(8) Uani 1 1 d . . . . .
H62 H 0.094332 1.032980 0.808238 0.055 Uiso 1 1 calc R U . . .
C63 C 0.1261(2) 0.9139(2) 0.86621(17) 0.0466(8) Uani 1 1 d . . . . .
H63 H 0.113196 0.922454 0.908995 0.056 Uiso 1 1 calc R U . . .
C64 C 0.1562(2) 0.83421(19) 0.86381(15) 0.0396(7) Uani 1 1 d . . . . .
C65 C 0.1758(2) 0.75503(19) 0.91500(16) 0.0413(7) Uani 1 1 d . . . . .
C66 C 0.1696(3) 0.7268(2) 0.98638(18) 0.0577(9) Uani 1 1 d . . . . .
H66 H 0.149815 0.764437 1.010397 0.069 Uiso 1 1 calc R U . . .
C67 C 0.1921(3) 0.6443(2) 1.02155(19) 0.0612(10) Uani 1 1 d . . . . .
H67 H 0.188490 0.625146 1.070138 0.073 Uiso 1 1 calc R U . . .
C68 C 0.2206(2) 0.5876(2) 0.98645(18) 0.0515(8) Uani 1 1 d . . . . .
C69 C 0.2262(2) 0.6144(2) 0.91499(17) 0.0441(7) Uani 1 1 d . . . . .
H69 H 0.244247 0.576140 0.891061 0.053 Uiso 1 1 calc R U . . .
C70 C 0.20468(19) 0.69798(19) 0.88004(15) 0.0386(7) Uani 1 1 d . . . . .
C71 C 0.2429(2) 0.5010(2) 1.02264(18) 0.0556(9) Uani 1 1 d . . . . .
C72 C 0.2644(2) 0.4276(2) 1.04663(18) 0.0538(8) Uani 1 1 d . . . . .
C73 C 0.2906(2) 0.3445(2) 1.06568(17) 0.0513(8) Uani 1 1 d . . . . .
C74 C 0.3153(2) 0.2720(2) 1.07571(16) 0.0468(8) Uani 1 1 d . . . . .
C75 C 0.34131(18) 0.09190(19) 1.01026(15) 0.0388(7) Uani 1 1 d . . . . .
C76 C 0.3198(2) 0.1712(2) 1.01417(16) 0.0420(7) Uani 1 1 d . . . . .
H76 H 0.292583 0.212940 0.976619 0.050 Uiso 1 1 calc R U . . .
C77 C 0.3389(2) 0.1890(2) 1.07433(16) 0.0429(7) Uani 1 1 d . . . . .
C78 C 0.3778(2) 0.1263(2) 1.13022(17) 0.0468(8) Uani 1 1 d . . . . .
H78 H 0.389005 0.138507 1.171473 0.056 Uiso 1 1 calc R U . . .
C79 C 0.3998(2) 0.0472(2) 1.12537(17) 0.0463(8) Uani 1 1 d . . . . .
H79 H 0.426720 0.005280 1.162991 0.056 Uiso 1 1 calc R U . . .
C80 C 0.38243(19) 0.0291(2) 1.06496(16) 0.0408(7) Uani 1 1 d . . . . .
C81 C 0.39627(19) -0.0444(2) 1.04219(16) 0.0432(7) Uani 1 1 d . . . . .
C82 C 0.4320(2) -0.1255(2) 1.0735(2) 0.0547(9) Uani 1 1 d . . . . .
H82 H 0.457154 -0.140461 1.117999 0.066 Uiso 1 1 calc R U . . .
C83 C 0.4296(3) -0.1834(2) 1.0379(2) 0.0648(11) Uani 1 1 d . . . . .
H83 H 0.452747 -0.239223 1.058737 0.078 Uiso 1 1 calc R U . . .
C84 C 0.3945(3) -0.1620(2) 0.9727(2) 0.0629(10) Uani 1 1 d . . . . .
H84 H 0.394753 -0.203305 0.949564 0.076 Uiso 1 1 calc R U . . .
C85 C 0.3591(2) -0.0823(2) 0.94051(19) 0.0506(8) Uani 1 1 d . . . . .
H85 H 0.333928 -0.068104 0.896040 0.061 Uiso 1 1 calc R U . . .
C86 C 0.36165(19) -0.02364(19) 0.97567(16) 0.0419(7) Uani 1 1 d . . . . .
O7 O 0.3747(2) 0.3818(3) 0.31557(19) 0.0969(12) Uani 1 1 d . . . . .
C87 C 0.4506(3) 0.3808(4) 0.2730(3) 0.0921(16) Uani 1 1 d . . . . .
H87A H 0.498378 0.341934 0.299186 0.111 Uiso 1 1 calc R U . . .
H87B H 0.475867 0.438269 0.254217 0.111 Uiso 1 1 calc R U . . .
C88 C 0.4176(4) 0.3508(5) 0.2166(4) 0.126(3) Uani 1 1 d . . . . .
H88A H 0.398772 0.398849 0.176490 0.151 Uiso 1 1 calc R U . . .
H88B H 0.464464 0.316289 0.202041 0.151 Uiso 1 1 calc R U . . .
C89 C 0.3397(5) 0.2992(5) 0.2494(3) 0.128(3) Uani 1 1 d . . . . .
H89A H 0.289394 0.307405 0.216634 0.154 Uiso 1 1 calc R U . . .
H89B H 0.357116 0.238287 0.265344 0.154 Uiso 1 1 calc R U . . .
C90 C 0.3142(4) 0.3252(5) 0.3030(4) 0.128(3) Uani 1 1 d . . . . .
H90A H 0.309124 0.275091 0.344413 0.153 Uiso 1 1 calc R U . . .
H90B H 0.253612 0.352747 0.293874 0.153 Uiso 1 1 calc R U . . .
O8 O 0.2580(2) 0.6916(3) 0.2595(2) 0.1026(12) Uani 1 1 d . . . . .
C91 C 0.3183(4) 0.6687(5) 0.2143(4) 0.115(2) Uani 1 1 d . . . . .
H91A H 0.307826 0.705349 0.166676 0.138 Uiso 1 1 calc R U . . .
H91B H 0.381672 0.675582 0.226347 0.138 Uiso 1 1 calc R U . . .
C92 C 0.3032(7) 0.5859(6) 0.2199(5) 0.165(4) Uani 1 1 d . . . . .
H92A H 0.345539 0.548262 0.253252 0.198 Uiso 1 1 calc R U . . .
H92B H 0.313034 0.576654 0.175052 0.198 Uiso 1 1 calc R U . . .
C93 C 0.2077(5) 0.5667(5) 0.2436(4) 0.122(2) Uani 1 1 d . . . . .
H93A H 0.201793 0.507537 0.273911 0.147 Uiso 1 1 calc R U . . .
H93B H 0.166051 0.576741 0.204491 0.147 Uiso 1 1 calc R U . . .
C94 C 0.1899(4) 0.6305(4) 0.2829(3) 0.0910(15) Uani 1 1 d . . . . .
H94A H 0.128927 0.657057 0.272690 0.109 Uiso 1 1 calc R U . . .
H94B H 0.194497 0.602339 0.332907 0.109 Uiso 1 1 calc R U . . .
O9 O 0.0558(2) 0.8258(2) 0.08684(18) 0.0811(9) Uani 1 1 d . . . . .
C95 C 0.1276(4) 0.8035(4) 0.1323(2) 0.0920(17) Uani 1 1 d . . . . .
H95A H 0.161543 0.753841 0.127026 0.110 Uiso 1 1 calc R U . . .
H95B H 0.105567 0.789719 0.180203 0.110 Uiso 1 1 calc R U . . .
C96 C 0.1850(6) 0.8786(8) 0.1140(4) 0.220(7) Uani 1 1 d . . . . .
H96A H 0.243458 0.865919 0.094797 0.264 Uiso 1 1 calc R U . . .
H96B H 0.197412 0.894901 0.155279 0.264 Uiso 1 1 calc R U . . .
C97 C 0.1372(5) 0.9490(4) 0.0627(4) 0.125(2) Uani 1 1 d . . . . .
H97A H 0.132347 1.000331 0.077281 0.150 Uiso 1 1 calc R U . . .
H97B H 0.167227 0.963348 0.017184 0.150 Uiso 1 1 calc R U . . .
C98 C 0.0486(3) 0.9106(3) 0.0628(3) 0.0921(16) Uani 1 1 d . . . . .
H98A H 0.005402 0.930997 0.091713 0.111 Uiso 1 1 calc R U . . .
H98B H 0.024753 0.928070 0.015575 0.111 Uiso 1 1 calc R U . . .
O10 O 0.5820(4) 1.1342(6) 0.2305(5) 0.204(3) Uani 1 1 d . . . . .
C99 C 0.6064(4) 1.0432(5) 0.2623(5) 0.111(2) Uani 1 1 d . . . . .
H99A H 0.560382 1.006832 0.251618 0.133 Uiso 1 1 calc R U . . .
H99B H 0.666001 1.030170 0.244820 0.133 Uiso 1 1 calc R U . . .
C100 C 0.6097(5) 1.0292(8) 0.3330(5) 0.181(5) Uani 1 1 d . . . . .
H10A H 0.672782 1.027508 0.348981 0.217 Uiso 1 1 calc R U . . .
H10B H 0.579201 0.976072 0.359042 0.217 Uiso 1 1 calc R U . . .
C101 C 0.5584(7) 1.1062(12) 0.3382(7) 0.262(9) Uani 1 1 d . . . . .
H10C H 0.511226 1.089041 0.374429 0.314 Uiso 1 1 calc R U . . .
H10D H 0.600277 1.144858 0.350353 0.314 Uiso 1 1 calc R U . . .
C102 C 0.5180(4) 1.1478(6) 0.2747(6) 0.147(3) Uani 1 1 d . . . . .
H10E H 0.459605 1.122124 0.269986 0.176 Uiso 1 1 calc R U . . .
H10F H 0.508416 1.209018 0.267881 0.176 Uiso 1 1 calc R U . . .
O11 O 0.5235(2) 0.8381(3) 0.4207(2) 0.1158(14) Uani 1 1 d . . . . .
C103 C 0.6153(5) 0.8049(8) 0.4335(5) 0.168(4) Uani 1 1 d . . . . .
H10G H 0.631005 0.767104 0.406002 0.202 Uiso 1 1 calc R U . . .
H10H H 0.659785 0.851100 0.423635 0.202 Uiso 1 1 calc R U . . .
C104 C 0.6109(10) 0.7591(8) 0.5048(7) 0.276(10) Uani 1 1 d . . . . .
H10I H 0.671888 0.751118 0.525339 0.331 Uiso 1 1 calc R U . . .
H10J H 0.583479 0.702917 0.512800 0.331 Uiso 1 1 calc R U . . .
C105 C 0.5535(9) 0.8129(12) 0.5334(5) 0.281(10) Uani 1 1 d . . . . .
H10K H 0.528849 0.781383 0.579154 0.337 Uiso 1 1 calc R U . . .
H10L H 0.585524 0.863621 0.535691 0.337 Uiso 1 1 calc R U . . .
C106 C 0.4857(4) 0.8336(5) 0.4825(3) 0.116(2) Uani 1 1 d . . . . .
H10M H 0.438439 0.789792 0.494465 0.140 Uiso 1 1 calc R U . . .
H10N H 0.456741 0.888710 0.480041 0.140 Uiso 1 1 calc R U . . .
O12 O 0.1843(2) 0.9045(3) 0.57952(18) 0.1014(12) Uani 1 1 d . . . . .
C107 C 0.0976(3) 0.9145(3) 0.5521(3) 0.0816(14) Uani 1 1 d . . . . .
H10O H 0.077047 0.974357 0.541101 0.098 Uiso 1 1 calc R U . . .
H10P H 0.054513 0.878619 0.585641 0.098 Uiso 1 1 calc R U . . .
C108 C 0.1005(4) 0.8895(4) 0.4895(3) 0.1005(17) Uani 1 1 d . . . . .
H10Q H 0.064570 0.837998 0.495669 0.121 Uiso 1 1 calc R U . . .
H10R H 0.076295 0.935659 0.450159 0.121 Uiso 1 1 calc R U . . .
C109 C 0.1950(4) 0.8732(4) 0.4788(3) 0.1042(19) Uani 1 1 d . . . . .
H10S H 0.204664 0.813519 0.480313 0.125 Uiso 1 1 calc R U . . .
H10T H 0.215936 0.910620 0.433703 0.125 Uiso 1 1 calc R U . . .
C110 C 0.2436(3) 0.8899(5) 0.5326(3) 0.1025(18) Uani 1 1 d . . . . .
H11A H 0.283423 0.840741 0.555258 0.123 Uiso 1 1 calc R U . . .
H11B H 0.282118 0.939995 0.513279 0.123 Uiso 1 1 calc R U . . .
O13 O 0.0286(11) 0.5052(4) 0.8421(4) 0.352(9) Uani 1 1 d . . . . .
C111 C 0.0506(7) 0.4825(4) 0.7931(4) 0.148(3) Uani 1 1 d . . . . .
H11C H 0.110409 0.505850 0.775293 0.177 Uiso 1 1 calc R U . . .
H11D H 0.005751 0.503949 0.756137 0.177 Uiso 1 1 calc R U . . .
C112 C 0.0549(7) 0.3910(6) 0.8142(4) 0.170(4) Uani 1 1 d . . . . .
H11E H 0.109421 0.370278 0.795310 0.204 Uiso 1 1 calc R U . . .
H11F H 0.000208 0.367351 0.800342 0.204 Uiso 1 1 calc R U . . .
C113 C 0.0601(6) 0.3678(4) 0.8970(3) 0.127(3) Uani 1 1 d . . . . .
H11G H 0.013470 0.326540 0.920599 0.153 Uiso 1 1 calc R U . . .
H11H H 0.120759 0.345656 0.914408 0.153 Uiso 1 1 calc R U . . .
C114 C 0.0416(5) 0.4518(4) 0.9036(3) 0.1075(19) Uani 1 1 d . . . . .
H11I H -0.012956 0.450285 0.932551 0.129 Uiso 1 1 calc R U . . .
H11J H 0.093438 0.469792 0.925292 0.129 Uiso 1 1 calc R U . . .
O14A O 0.4160(8) 0.3246(8) 0.8480(6) 0.152(4) Uiso 0.5 1 d . . P A 1
C115 C 0.4497(8) 0.3992(9) 0.8277(7) 0.108(3) Uiso 0.5 1 d . . P A 1
H11K H 0.467221 0.413565 0.778762 0.130 Uiso 0.5 1 calc R U P A 1
H11L H 0.505030 0.399652 0.854066 0.130 Uiso 0.5 1 calc R U P A 1
C116 C 0.3841(8) 0.4648(9) 0.8365(8) 0.109(4) Uiso 0.5 1 d . . P A 1
H11M H 0.402812 0.485399 0.874418 0.131 Uiso 0.5 1 calc R U P A 1
H11N H 0.380392 0.513612 0.794020 0.131 Uiso 0.5 1 calc R U P A 1
C117 C 0.3046(7) 0.4265(7) 0.8509(6) 0.092(3) Uiso 0.5 1 d . . P A 1
H11O H 0.254963 0.463042 0.825017 0.110 Uiso 0.5 1 calc R U P A 1
H11P H 0.290385 0.409986 0.900459 0.110 Uiso 0.5 1 calc R U P A 1
C118 C 0.3202(6) 0.3530(6) 0.8285(5) 0.079(2) Uiso 0.5 1 d . . P A 1
H11Q H 0.312529 0.368014 0.778372 0.095 Uiso 0.5 1 calc R U P A 1
H11R H 0.277365 0.307620 0.851545 0.095 Uiso 0.5 1 calc R U P A 1
O14B O 0.4323(9) 0.5309(10) 0.8985(8) 0.178(4) Uiso 0.5 1 d D . P B -2
C15B C 0.422(3) 0.4427(17) 0.892(2) 0.306(18) Uiso 0.5 1 d D . P B -2
H15A H 0.442962 0.436443 0.848011 0.368 Uiso 0.5 1 calc R U P B -2
H15B H 0.363257 0.416005 0.907431 0.368 Uiso 0.5 1 calc R U P B -2
C16B C 0.5139(15) 0.4193(16) 0.9622(12) 0.184(8) Uiso 0.5 1 d . . P B -2
H16A H 0.504598 0.364108 0.998054 0.221 Uiso 0.5 1 calc R U P B -2
H16B H 0.575854 0.421003 0.942816 0.221 Uiso 0.5 1 calc R U P B -2
C17B C 0.4986(11) 0.4773(11) 0.9830(9) 0.135(5) Uiso 0.5 1 d . . P B -2
H17A H 0.555876 0.485482 1.004313 0.162 Uiso 0.5 1 calc R U P B -2
H17B H 0.455140 0.455245 1.021380 0.162 Uiso 0.5 1 calc R U P B -2
C18B C 0.4687(13) 0.5548(13) 0.9506(10) 0.160(6) Uiso 0.5 1 d D . P B -2
H18A H 0.517975 0.596209 0.934908 0.192 Uiso 0.5 1 calc R U P B -2
H18B H 0.422643 0.575773 0.977145 0.192 Uiso 0.5 1 calc R U P B -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 1.204(3) . ?
O2 C8 1.205(3) . ?
O3 C9 1.199(3) . ?
O4 C16 1.213(3) . ?
O5 C17 1.201(3) . ?
O6 C24 1.213(3) . ?
N1 C1 1.400(3) . ?
N1 C8 1.400(3) . ?
N1 C25 1.429(3) . ?
N2 C9 1.420(3) . ?
N2 C16 1.400(3) . ?
N2 C31 1.431(3) . ?
N3 C17 1.412(3) . ?
N3 C24 1.403(3) . ?
N3 C37 1.428(4) . ?
N4 C28 1.430(3) . ?
N4 C43 1.407(4) . ?
N4 C54 1.386(4) . ?
N5 C34 1.422(4) . ?
N5 C59 1.396(4) . ?
N5 C70 1.396(4) . ?
N6 C40 1.426(4) . ?
N6 C75 1.389(4) . ?
N6 C86 1.398(4) . ?
C1 C2 1.483(4) . ?
C2 C3 1.377(4) . ?
C2 C7 1.389(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.388(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.376(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.400(3) . ?
C6 C7 1.399(4) . ?
C6 C11 1.482(3) . ?
C7 C8 1.482(3) . ?
C9 C10 1.493(4) . ?
C10 C11 1.395(3) . ?
C10 C15 1.390(3) . ?
C11 C12 1.396(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.385(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.397(4) . ?
C14 C15 1.386(4) . ?
C14 C19 1.489(3) . ?
C15 C16 1.487(4) . ?
C17 C18 1.482(4) . ?
C18 C19 1.390(4) . ?
C18 C23 1.387(3) . ?
C19 C20 1.395(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.396(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.388(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.375(4) . ?
C23 C24 1.484(4) . ?
C25 C26 1.382(4) . ?
C25 C30 1.383(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.388(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.388(4) . ?
C28 C29 1.381(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.385(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.367(4) . ?
C31 C36 1.388(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.390(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.382(4) . ?
C34 C35 1.378(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.383(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.391(4) . ?
C37 C42 1.391(4) . ?
C38 H38 0.9500 . ?
C38 C39 1.378(4) . ?
C39 H39 0.9500 . ?
C39 C40 1.394(4) . ?
C40 C41 1.386(4) . ?
C41 H41 0.9500 . ?
C41 C42 1.373(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.377(5) . ?
C43 C48 1.415(4) . ?
C44 H44 0.9500 . ?
C44 C45 1.379(5) . ?
C45 H45 0.9500 . ?
C45 C46 1.407(5) . ?
C46 H46 0.9500 . ?
C46 C47 1.365(5) . ?
C47 H47 0.9500 . ?
C47 C48 1.394(4) . ?
C48 C49 1.445(4) . ?
C49 C50 1.401(4) . ?
C49 C54 1.407(4) . ?
C50 H50 0.9500 . ?
C50 C51 1.364(5) . ?
C51 H51 0.9500 . ?
C51 C52 1.416(4) . ?
C52 C53 1.394(4) . ?
C52 C55 1.430(5) . ?
C53 H53 0.9500 . ?
C53 C54 1.392(4) . ?
C55 C56 1.213(4) . ?
C56 C57 1.362(5) . ?
C57 C58 1.211(4) . ?
C58 C61 1.433(5) . ?
C59 C60 1.385(4) . ?
C59 C64 1.402(4) . ?
C60 H60 0.9500 . ?
C60 C61 1.393(4) . ?
C61 C62 1.412(4) . ?
C62 H62 0.9500 . ?
C62 C63 1.366(5) . ?
C63 H63 0.9500 . ?
C63 C64 1.404(4) . ?
C64 C65 1.431(4) . ?
C65 C66 1.396(5) . ?
C65 C70 1.414(4) . ?
C66 H66 0.9500 . ?
C66 C67 1.370(5) . ?
C67 H67 0.9500 . ?
C67 C68 1.410(5) . ?
C68 C69 1.397(5) . ?
C68 C71 1.431(5) . ?
C69 H69 0.9500 . ?
C69 C70 1.382(4) . ?
C71 C72 1.202(5) . ?
C72 C73 1.361(5) . ?
C73 C74 1.206(5) . ?
C74 C77 1.424(5) . ?
C75 C76 1.375(4) . ?
C75 C80 1.408(4) . ?
C76 H76 0.9500 . ?
C76 C77 1.395(5) . ?
C77 C78 1.408(4) . ?
C78 H78 0.9500 . ?
C78 C79 1.381(5) . ?
C79 H79 0.9500 . ?
C79 C80 1.396(5) . ?
C80 C81 1.450(5) . ?
C81 C82 1.394(4) . ?
C81 C86 1.404(5) . ?
C82 H82 0.9500 . ?
C82 C83 1.381(6) . ?
C83 H83 0.9500 . ?
C83 C84 1.382(6) . ?
C84 H84 0.9500 . ?
C84 C85 1.378(5) . ?
C85 H85 0.9500 . ?
C85 C86 1.385(5) . ?
O7 C87 1.414(6) . ?
O7 C90 1.396(6) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C87 C88 1.491(9) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C88 C89 1.472(8) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C89 C90 1.349(8) . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
O8 C91 1.408(7) . ?
O8 C94 1.411(7) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C91 C92 1.367(10) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C92 C93 1.493(11) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C93 C94 1.539(8) . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
O9 C95 1.391(6) . ?
O9 C98 1.343(6) . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C95 C96 1.468(10) . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
C96 C97 1.481(12) . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
C97 C98 1.468(9) . ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?
O10 C99 1.487(10) . ?
O10 C102 1.362(10) . ?
C99 H99A 0.9900 . ?
C99 H99B 0.9900 . ?
C99 C100 1.401(12) . ?
C100 H10A 0.9900 . ?
C100 H10B 0.9900 . ?
C100 C101 1.505(17) . ?
C101 H10C 0.9900 . ?
C101 H10D 0.9900 . ?
C101 C102 1.408(15) . ?
C102 H10E 0.9900 . ?
C102 H10F 0.9900 . ?
O11 C103 1.449(8) . ?
O11 C106 1.360(7) . ?
C103 H10G 0.9900 . ?
C103 H10H 0.9900 . ?
C103 C104 1.427(14) . ?
C104 H10I 0.9900 . ?
C104 H10J 0.9900 . ?
C104 C105 1.463(15) . ?
C105 H10K 0.9900 . ?
C105 H10L 0.9900 . ?
C105 C106 1.418(12) . ?
C106 H10M 0.9900 . ?
C106 H10N 0.9900 . ?
O12 C107 1.394(6) . ?
O12 C110 1.367(6) . ?
C107 H10O 0.9900 . ?
C107 H10P 0.9900 . ?
C107 C108 1.470(7) . ?
C108 H10Q 0.9900 . ?
C108 H10R 0.9900 . ?
C108 C109 1.442(8) . ?
C109 H10S 0.9900 . ?
C109 H10T 0.9900 . ?
C109 C110 1.429(8) . ?
C110 H11A 0.9900 . ?
C110 H11B 0.9900 . ?
O13 C111 1.219(9) . ?
O13 C114 1.311(9) . ?
C111 H11C 0.9900 . ?
C111 H11D 0.9900 . ?
C111 C112 1.445(11) . ?
C112 H11E 0.9900 . ?
C112 H11F 0.9900 . ?
C112 C113 1.626(10) . ?
C113 H11G 0.9900 . ?
C113 H11H 0.9900 . ?
C113 C114 1.464(9) . ?
C114 H11I 0.9900 . ?
C114 H11J 0.9900 . ?
O14A C115 1.287(16) . ?
O14A C118 1.501(15) . ?
C115 H11K 0.9900 . ?
C115 H11L 0.9900 . ?
C115 C116 1.494(17) . ?
C116 H11M 0.9900 . ?
C116 H11N 0.9900 . ?
C116 C117 1.330(15) . ?
C117 H11O 0.9900 . ?
C117 H11P 0.9900 . ?
C117 C118 1.447(14) . ?
C118 H11Q 0.9900 . ?
C118 H11R 0.9900 . ?
O14B C15B 1.520(18) . ?
O14B C18B 1.375(15) . ?
C15B H15A 0.9900 . ?
C15B H15B 0.9900 . ?
C15B C16B 1.93(4) . ?
C16B H16A 0.9900 . ?
C16B H16B 0.9900 . ?
C16B C17B 1.19(2) . ?
C17B H17A 0.9900 . ?
C17B H17B 0.9900 . ?
C17B C18B 1.32(2) . ?
C18B H18A 0.9900 . ?
C18B H18B 0.9900 . ?

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 N1 C25 123.2(2) . . ?
C8 N1 C1 111.8(2) . . ?
C8 N1 C25 124.91(19) . . ?
C9 N2 C31 125.1(2) . . ?
C16 N2 C9 111.4(2) . . ?
C16 N2 C31 123.49(19) . . ?
C17 N3 C37 124.3(2) . . ?
C24 N3 C17 111.1(2) . . ?
C24 N3 C37 124.6(2) . . ?
C43 N4 C28 125.7(2) . . ?
C54 N4 C28 125.5(2) . . ?
C54 N4 C43 108.7(2) . . ?
C59 N5 C34 125.2(2) . . ?
C70 N5 C34 126.3(2) . . ?
C70 N5 C59 107.9(2) . . ?
C75 N6 C40 124.7(2) . . ?
C75 N6 C86 108.4(2) . . ?
C86 N6 C40 126.6(3) . . ?
O1 C1 N1 125.8(2) . . ?
O1 C1 C2 128.9(2) . . ?
N1 C1 C2 105.2(2) . . ?
C3 C2 C1 129.0(2) . . ?
C3 C2 C7 121.8(2) . . ?
C7 C2 C1 109.1(2) . . ?
C2 C3 H3 121.4 . . ?
C2 C3 C4 117.3(2) . . ?
C4 C3 H3 121.4 . . ?
C3 C4 H4 119.3 . . ?
C5 C4 C3 121.5(2) . . ?
C5 C4 H4 119.3 . . ?
C4 C5 H5 119.1 . . ?
C4 C5 C6 121.9(3) . . ?
C6 C5 H5 119.1 . . ?
C5 C6 C11 119.7(2) . . ?
C7 C6 C5 116.3(2) . . ?
C7 C6 C11 123.5(2) . . ?
C2 C7 C6 121.2(2) . . ?
C2 C7 C8 107.4(2) . . ?
C6 C7 C8 131.3(2) . . ?
O2 C8 N1 125.2(2) . . ?
O2 C8 C7 128.5(2) . . ?
N1 C8 C7 106.33(19) . . ?
O3 C9 N2 124.6(2) . . ?
O3 C9 C10 130.0(2) . . ?
N2 C9 C10 105.3(2) . . ?
C11 C10 C9 130.4(2) . . ?
C15 C10 C9 108.6(2) . . ?
C15 C10 C11 120.9(2) . . ?
C10 C11 C6 125.8(2) . . ?
C10 C11 C12 116.4(2) . . ?
C12 C11 C6 117.8(2) . . ?
C11 C12 H12 118.9 . . ?
C13 C12 C11 122.2(2) . . ?
C13 C12 H12 118.9 . . ?
C12 C13 H13 119.3 . . ?
C12 C13 C14 121.5(3) . . ?
C14 C13 H13 119.3 . . ?
C13 C14 C19 119.7(2) . . ?
C15 C14 C13 116.1(2) . . ?
C15 C14 C19 124.2(2) . . ?
C10 C15 C16 108.0(2) . . ?
C14 C15 C10 122.9(2) . . ?
C14 C15 C16 129.1(2) . . ?
O4 C16 N2 124.8(2) . . ?
O4 C16 C15 128.7(2) . . ?
N2 C16 C15 106.48(19) . . ?
O5 C17 N3 124.6(3) . . ?
O5 C17 C18 129.3(2) . . ?
N3 C17 C18 106.1(2) . . ?
C19 C18 C17 130.6(2) . . ?
C23 C18 C17 108.2(2) . . ?
C23 C18 C19 121.1(2) . . ?
C18 C19 C14 122.5(2) . . ?
C18 C19 C20 116.8(2) . . ?
C20 C19 C14 120.6(2) . . ?
C19 C20 H20 119.2 . . ?
C19 C20 C21 121.5(3) . . ?
C21 C20 H20 119.2 . . ?
C20 C21 H21 119.5 . . ?
C22 C21 C20 121.1(3) . . ?
C22 C21 H21 119.5 . . ?
C21 C22 H22 121.4 . . ?
C23 C22 C21 117.2(2) . . ?
C23 C22 H22 121.4 . . ?
C18 C23 C24 108.4(2) . . ?
C22 C23 C18 122.3(3) . . ?
C22 C23 C24 129.2(2) . . ?
O6 C24 N3 125.2(3) . . ?
O6 C24 C23 128.7(3) . . ?
N3 C24 C23 106.1(2) . . ?
C26 C25 N1 119.1(2) . . ?
C26 C25 C30 120.9(2) . . ?
C30 C25 N1 120.0(2) . . ?
C25 C26 H26 120.2 . . ?
C25 C26 C27 119.5(3) . . ?
C27 C26 H26 120.2 . . ?
C26 C27 H27 120.1 . . ?
C26 C27 C28 119.7(3) . . ?
C28 C27 H27 120.1 . . ?
C27 C28 N4 118.9(3) . . ?
C29 C28 N4 120.9(3) . . ?
C29 C28 C27 120.2(2) . . ?
C28 C29 H29 119.9 . . ?
C28 C29 C30 120.2(3) . . ?
C30 C29 H29 119.9 . . ?
C25 C30 C29 119.3(3) . . ?
C25 C30 H30 120.3 . . ?
C29 C30 H30 120.3 . . ?
C32 C31 N2 121.4(2) . . ?
C32 C31 C36 119.7(3) . . ?
C36 C31 N2 118.8(3) . . ?
C31 C32 H32 119.8 . . ?
C31 C32 C33 120.5(2) . . ?
C33 C32 H32 119.8 . . ?
C32 C33 H33 120.0 . . ?
C34 C33 C32 119.9(3) . . ?
C34 C33 H33 120.0 . . ?
C33 C34 N5 121.4(3) . . ?
C35 C34 N5 119.1(2) . . ?
C35 C34 C33 119.5(3) . . ?
C34 C35 H35 119.8 . . ?
C34 C35 C36 120.5(2) . . ?
C36 C35 H35 119.8 . . ?
C31 C36 H36 120.1 . . ?
C35 C36 C31 119.8(3) . . ?
C35 C36 H36 120.1 . . ?
C38 C37 N3 120.3(2) . . ?
C42 C37 N3 119.7(2) . . ?
C42 C37 C38 120.0(3) . . ?
C37 C38 H38 120.1 . . ?
C39 C38 C37 119.9(2) . . ?
C39 C38 H38 120.1 . . ?
C38 C39 H39 120.0 . . ?
C38 C39 C40 120.1(2) . . ?
C40 C39 H39 120.0 . . ?
C39 C40 N6 121.1(2) . . ?
C41 C40 N6 119.2(2) . . ?
C41 C40 C39 119.6(3) . . ?
C40 C41 H41 119.7 . . ?
C42 C41 C40 120.6(2) . . ?
C42 C41 H41 119.7 . . ?
C37 C42 H42 120.1 . . ?
C41 C42 C37 119.8(2) . . ?
C41 C42 H42 120.1 . . ?
N4 C43 C48 108.2(3) . . ?
C44 C43 N4 129.7(3) . . ?
C44 C43 C48 122.1(3) . . ?
C43 C44 H44 121.2 . . ?
C43 C44 C45 117.7(3) . . ?
C45 C44 H44 121.2 . . ?
C44 C45 H45 119.3 . . ?
C44 C45 C46 121.3(3) . . ?
C46 C45 H45 119.3 . . ?
C45 C46 H46 119.7 . . ?
C47 C46 C45 120.6(3) . . ?
C47 C46 H46 119.7 . . ?
C46 C47 H47 120.2 . . ?
C46 C47 C48 119.5(3) . . ?
C48 C47 H47 120.2 . . ?
C43 C48 C49 106.8(2) . . ?
C47 C48 C43 118.8(3) . . ?
C47 C48 C49 134.3(3) . . ?
C50 C49 C48 133.5(3) . . ?
C50 C49 C54 119.3(3) . . ?
C54 C49 C48 107.1(2) . . ?
C49 C50 H50 120.3 . . ?
C51 C50 C49 119.3(3) . . ?
C51 C50 H50 120.3 . . ?
C50 C51 H51 119.3 . . ?
C50 C51 C52 121.5(3) . . ?
C52 C51 H51 119.3 . . ?
C51 C52 C55 121.3(3) . . ?
C53 C52 C51 119.9(3) . . ?
C53 C52 C55 118.7(3) . . ?
C52 C53 H53 120.9 . . ?
C54 C53 C52 118.2(3) . . ?
C54 C53 H53 120.9 . . ?
N4 C54 C49 109.0(3) . . ?
N4 C54 C53 129.2(3) . . ?
C53 C54 C49 121.7(3) . . ?
C56 C55 C52 171.1(3) . . ?
C55 C56 C57 172.5(3) . . ?
C58 C57 C56 172.4(3) . . ?
C57 C58 C61 171.0(3) . . ?
N5 C59 C64 109.1(3) . . ?
C60 C59 N5 128.5(2) . . ?
C60 C59 C64 122.3(3) . . ?
C59 C60 H60 121.2 . . ?
C59 C60 C61 117.6(3) . . ?
C61 C60 H60 121.2 . . ?
C60 C61 C58 116.8(3) . . ?
C60 C61 C62 120.8(3) . . ?
C62 C61 C58 122.4(3) . . ?
C61 C62 H62 119.7 . . ?
C63 C62 C61 120.7(3) . . ?
C63 C62 H62 119.7 . . ?
C62 C63 H63 120.2 . . ?
C62 C63 C64 119.6(3) . . ?
C64 C63 H63 120.2 . . ?
C59 C64 C63 118.9(3) . . ?
C59 C64 C65 107.4(2) . . ?
C63 C64 C65 133.8(3) . . ?
C66 C65 C64 133.7(3) . . ?
C66 C65 C70 119.5(3) . . ?
C70 C65 C64 106.8(3) . . ?
C65 C66 H66 120.2 . . ?
C67 C66 C65 119.5(3) . . ?
C67 C66 H66 120.2 . . ?
C66 C67 H67 119.6 . . ?
C66 C67 C68 120.8(3) . . ?
C68 C67 H67 119.6 . . ?
C67 C68 C71 121.2(3) . . ?
C69 C68 C67 120.5(3) . . ?
C69 C68 C71 118.3(3) . . ?
C68 C69 H69 120.9 . . ?
C70 C69 C68 118.3(3) . . ?
C70 C69 H69 120.9 . . ?
N5 C70 C65 108.9(3) . . ?
C69 C70 N5 129.7(3) . . ?
C69 C70 C65 121.4(3) . . ?
C72 C71 C68 173.2(4) . . ?
C71 C72 C73 172.9(4) . . ?
C74 C73 C72 173.5(4) . . ?
C73 C74 C77 168.9(4) . . ?
N6 C75 C80 109.4(3) . . ?
C76 C75 N6 128.9(3) . . ?
C76 C75 C80 121.7(3) . . ?
C75 C76 H76 120.6 . . ?
C75 C76 C77 118.7(3) . . ?
C77 C76 H76 120.6 . . ?
C76 C77 C74 116.4(3) . . ?
C76 C77 C78 120.3(3) . . ?
C78 C77 C74 123.2(3) . . ?
C77 C78 H78 119.8 . . ?
C79 C78 C77 120.3(3) . . ?
C79 C78 H78 119.8 . . ?
C78 C79 H79 120.1 . . ?
C78 C79 C80 119.8(3) . . ?
C80 C79 H79 120.1 . . ?
C75 C80 C81 106.3(3) . . ?
C79 C80 C75 119.1(3) . . ?
C79 C80 C81 134.6(3) . . ?
C82 C81 C80 133.2(3) . . ?
C82 C81 C86 119.6(3) . . ?
C86 C81 C80 107.2(3) . . ?
C81 C82 H82 121.0 . . ?
C83 C82 C81 118.0(4) . . ?
C83 C82 H82 121.0 . . ?
C82 C83 H83 119.2 . . ?
C82 C83 C84 121.6(3) . . ?
C84 C83 H83 119.2 . . ?
C83 C84 H84 119.2 . . ?
C85 C84 C83 121.6(4) . . ?
C85 C84 H84 119.2 . . ?
C84 C85 H85 121.4 . . ?
C84 C85 C86 117.2(4) . . ?
C86 C85 H85 121.4 . . ?
N6 C86 C81 108.7(3) . . ?
C85 C86 N6 129.2(3) . . ?
C85 C86 C81 122.0(3) . . ?
C90 O7 C87 105.0(4) . . ?
O7 C87 H87A 110.4 . . ?
O7 C87 H87B 110.4 . . ?
O7 C87 C88 106.5(4) . . ?
H87A C87 H87B 108.6 . . ?
C88 C87 H87A 110.4 . . ?
C88 C87 H87B 110.4 . . ?
C87 C88 H88A 111.4 . . ?
C87 C88 H88B 111.4 . . ?
H88A C88 H88B 109.3 . . ?
C89 C88 C87 101.8(5) . . ?
C89 C88 H88A 111.4 . . ?
C89 C88 H88B 111.4 . . ?
C88 C89 H89A 110.4 . . ?
C88 C89 H89B 110.4 . . ?
H89A C89 H89B 108.6 . . ?
C90 C89 C88 106.8(5) . . ?
C90 C89 H89A 110.4 . . ?
C90 C89 H89B 110.4 . . ?
O7 C90 H90A 109.0 . . ?
O7 C90 H90B 109.0 . . ?
C89 C90 O7 112.9(4) . . ?
C89 C90 H90A 109.0 . . ?
C89 C90 H90B 109.0 . . ?
H90A C90 H90B 107.8 . . ?
C91 O8 C94 110.9(5) . . ?
O8 C91 H91A 110.2 . . ?
O8 C91 H91B 110.2 . . ?
H91A C91 H91B 108.5 . . ?
C92 C91 O8 107.7(6) . . ?
C92 C91 H91A 110.2 . . ?
C92 C91 H91B 110.2 . . ?
C91 C92 H92A 110.1 . . ?
C91 C92 H92B 110.1 . . ?
C91 C92 C93 107.9(7) . . ?
H92A C92 H92B 108.4 . . ?
C93 C92 H92A 110.1 . . ?
C93 C92 H92B 110.1 . . ?
C92 C93 H93A 111.5 . . ?
C92 C93 H93B 111.5 . . ?
C92 C93 C94 101.4(6) . . ?
H93A C93 H93B 109.3 . . ?
C94 C93 H93A 111.5 . . ?
C94 C93 H93B 111.5 . . ?
O8 C94 C93 104.7(5) . . ?
O8 C94 H94A 110.8 . . ?
O8 C94 H94B 110.8 . . ?
C93 C94 H94A 110.8 . . ?
C93 C94 H94B 110.8 . . ?
H94A C94 H94B 108.9 . . ?
C98 O9 C95 108.9(4) . . ?
O9 C95 H95A 110.8 . . ?
O9 C95 H95B 110.8 . . ?
O9 C95 C96 104.8(5) . . ?
H95A C95 H95B 108.9 . . ?
C96 C95 H95A 110.8 . . ?
C96 C95 H95B 110.8 . . ?
C95 C96 H96A 109.9 . . ?
C95 C96 H96B 109.9 . . ?
C95 C96 C97 108.8(5) . . ?
H96A C96 H96B 108.3 . . ?
C97 C96 H96A 109.9 . . ?
C97 C96 H96B 109.9 . . ?
C96 C97 H97A 111.7 . . ?
C96 C97 H97B 111.7 . . ?
H97A C97 H97B 109.5 . . ?
C98 C97 C96 100.3(5) . . ?
C98 C97 H97A 111.7 . . ?
C98 C97 H97B 111.7 . . ?
O9 C98 C97 110.4(5) . . ?
O9 C98 H98A 109.6 . . ?
O9 C98 H98B 109.6 . . ?
C97 C98 H98A 109.6 . . ?
C97 C98 H98B 109.6 . . ?
H98A C98 H98B 108.1 . . ?
C102 O10 C99 102.8(7) . . ?
O10 C99 H99A 110.5 . . ?
O10 C99 H99B 110.5 . . ?
H99A C99 H99B 108.6 . . ?
C100 C99 O10 106.4(8) . . ?
C100 C99 H99A 110.5 . . ?
C100 C99 H99B 110.5 . . ?
C99 C100 H10A 111.7 . . ?
C99 C100 H10B 111.7 . . ?
C99 C100 C101 100.5(8) . . ?
H10A C100 H10B 109.4 . . ?
C101 C100 H10A 111.7 . . ?
C101 C100 H10B 111.7 . . ?
C100 C101 H10C 109.9 . . ?
C100 C101 H10D 109.9 . . ?
H10C C101 H10D 108.3 . . ?
C102 C101 C100 108.8(7) . . ?
C102 C101 H10C 109.9 . . ?
C102 C101 H10D 109.9 . . ?
O10 C102 C101 101.1(6) . . ?
O10 C102 H10E 111.6 . . ?
O10 C102 H10F 111.6 . . ?
C101 C102 H10E 111.6 . . ?
C101 C102 H10F 111.6 . . ?
H10E C102 H10F 109.4 . . ?
C106 O11 C103 107.1(6) . . ?
O11 C103 H10G 111.5 . . ?
O11 C103 H10H 111.5 . . ?
H10G C103 H10H 109.3 . . ?
C104 C103 O11 101.4(7) . . ?
C104 C103 H10G 111.5 . . ?
C104 C103 H10H 111.5 . . ?
C103 C104 H10I 111.0 . . ?
C103 C104 H10J 111.0 . . ?
C103 C104 C105 103.9(8) . . ?
H10I C104 H10J 109.0 . . ?
C105 C104 H10I 111.0 . . ?
C105 C104 H10J 111.0 . . ?
C104 C105 H10K 112.2 . . ?
C104 C105 H10L 112.2 . . ?
H10K C105 H10L 109.8 . . ?
C106 C105 C104 98.0(10) . . ?
C106 C105 H10K 112.2 . . ?
C106 C105 H10L 112.2 . . ?
O11 C106 C105 109.7(6) . . ?
O11 C106 H10M 109.7 . . ?
O11 C106 H10N 109.7 . . ?
C105 C106 H10M 109.7 . . ?
C105 C106 H10N 109.7 . . ?
H10M C106 H10N 108.2 . . ?
C110 O12 C107 108.4(4) . . ?
O12 C107 H10O 110.0 . . ?
O12 C107 H10P 110.0 . . ?
O12 C107 C108 108.4(4) . . ?
H10O C107 H10P 108.4 . . ?
C108 C107 H10O 110.0 . . ?
C108 C107 H10P 110.0 . . ?
C107 C108 H10Q 110.7 . . ?
C107 C108 H10R 110.7 . . ?
H10Q C108 H10R 108.8 . . ?
C109 C108 C107 105.1(4) . . ?
C109 C108 H10Q 110.7 . . ?
C109 C108 H10R 110.7 . . ?
C108 C109 H10S 110.4 . . ?
C108 C109 H10T 110.4 . . ?
H10S C109 H10T 108.6 . . ?
C110 C109 C108 106.8(4) . . ?
C110 C109 H10S 110.4 . . ?
C110 C109 H10T 110.4 . . ?
O12 C110 C109 110.1(4) . . ?
O12 C110 H11A 109.6 . . ?
O12 C110 H11B 109.6 . . ?
C109 C110 H11A 109.6 . . ?
C109 C110 H11B 109.6 . . ?
H11A C110 H11B 108.2 . . ?
C111 O13 C114 118.0(7) . . ?
O13 C111 H11C 109.9 . . ?
O13 C111 H11D 109.9 . . ?
O13 C111 C112 109.1(7) . . ?
H11C C111 H11D 108.3 . . ?
C112 C111 H11C 109.9 . . ?
C112 C111 H11D 109.9 . . ?
C111 C112 H11E 111.5 . . ?
C111 C112 H11F 111.5 . . ?
C111 C112 C113 101.4(6) . . ?
H11E C112 H11F 109.3 . . ?
C113 C112 H11E 111.5 . . ?
C113 C112 H11F 111.5 . . ?
C112 C113 H11G 111.8 . . ?
C112 C113 H11H 111.8 . . ?
H11G C113 H11H 109.6 . . ?
C114 C113 C112 99.6(5) . . ?
C114 C113 H11G 111.8 . . ?
C114 C113 H11H 111.8 . . ?
O13 C114 C113 108.1(6) . . ?
O13 C114 H11I 110.1 . . ?
O13 C114 H11J 110.1 . . ?
C113 C114 H11I 110.1 . . ?
C113 C114 H11J 110.1 . . ?
H11I C114 H11J 108.4 . . ?
C115 O14A C118 95.8(10) . . ?
O14A C115 H11K 109.2 . . ?
O14A C115 H11L 109.2 . . ?
O14A C115 C116 111.9(11) . . ?
H11K C115 H11L 107.9 . . ?
C116 C115 H11K 109.2 . . ?
C116 C115 H11L 109.2 . . ?
C115 C116 H11M 110.6 . . ?
C115 C116 H11N 110.6 . . ?
H11M C116 H11N 108.7 . . ?
C117 C116 C115 105.8(11) . . ?
C117 C116 H11M 110.6 . . ?
C117 C116 H11N 110.6 . . ?
C116 C117 H11O 111.5 . . ?
C116 C117 H11P 111.4 . . ?
C116 C117 C118 101.6(9) . . ?
H11O C117 H11P 109.3 . . ?
C118 C117 H11O 111.5 . . ?
C118 C117 H11P 111.5 . . ?
O14A C118 H11Q 110.6 . . ?
O14A C118 H11R 110.6 . . ?
C117 C118 O14A 105.6(9) . . ?
C117 C118 H11Q 110.6 . . ?
C117 C118 H11R 110.6 . . ?
H11Q C118 H11R 108.7 . . ?
C18B O14B C15B 129(2) . . ?
O14B C15B H15A 115.2 . . ?
O14B C15B H15B 115.2 . . ?
O14B C15B C16B 80.1(18) . . ?
H15A C15B H15B 112.3 . . ?
C16B C15B H15A 115.2 . . ?
C16B C15B H15B 115.2 . . ?
C15B C16B H16A 112.0 . . ?
C15B C16B H16B 112.0 . . ?
H16A C16B H16B 109.7 . . ?
C17B C16B C15B 98.8(19) . . ?
C17B C16B H16A 112.0 . . ?
C17B C16B H16B 112.0 . . ?
C16B C17B H17A 104.7 . . ?
C16B C17B H17B 104.7 . . ?
C16B C17B C18B 130(2) . . ?
H17A C17B H17B 105.7 . . ?
C18B C17B H17A 104.7 . . ?
C18B C17B H17B 104.7 . . ?
O14B C18B H18A 113.1 . . ?
O14B C18B H18B 113.1 . . ?
C17B C18B O14B 93.0(16) . . ?
C17B C18B H18A 113.1 . . ?
C17B C18B H18B 113.1 . . ?
H18A C18B H18B 110.5 . . ?

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 C2 C3 0.7(6) . . . . ?
O1 C1 C2 C7 -176.9(3) . . . . ?
O3 C9 C10 C11 -4.0(5) . . . . ?
O3 C9 C10 C15 173.7(3) . . . . ?
O5 C17 C18 C19 2.9(5) . . . . ?
O5 C17 C18 C23 -178.4(3) . . . . ?
N1 C1 C2 C3 178.6(3) . . . . ?
N1 C1 C2 C7 1.1(3) . . . . ?
N1 C25 C26 C27 -179.7(2) . . . . ?
N1 C25 C30 C29 178.0(2) . . . . ?
N2 C9 C10 C11 179.1(3) . . . . ?
N2 C9 C10 C15 -3.2(3) . . . . ?
N2 C31 C32 C33 -177.4(3) . . . . ?
N2 C31 C36 C35 176.4(2) . . . . ?
N3 C17 C18 C19 -177.4(2) . . . . ?
N3 C17 C18 C23 1.3(3) . . . . ?
N3 C37 C38 C39 -179.7(3) . . . . ?
N3 C37 C42 C41 177.5(3) . . . . ?
N4 C28 C29 C30 178.5(2) . . . . ?
N4 C43 C44 C45 179.8(3) . . . . ?
N4 C43 C48 C47 179.9(2) . . . . ?
N4 C43 C48 C49 -0.1(3) . . . . ?
N5 C34 C35 C36 -179.3(3) . . . . ?
N5 C59 C60 C61 -177.2(3) . . . . ?
N5 C59 C64 C63 179.2(3) . . . . ?
N5 C59 C64 C65 -0.9(3) . . . . ?
N6 C40 C41 C42 177.4(3) . . . . ?
N6 C75 C76 C77 180.0(3) . . . . ?
N6 C75 C80 C79 -178.8(2) . . . . ?
N6 C75 C80 C81 0.6(3) . . . . ?
C1 N1 C8 O2 179.0(3) . . . . ?
C1 N1 C8 C7 -0.3(3) . . . . ?
C1 N1 C25 C26 -53.8(4) . . . . ?
C1 N1 C25 C30 126.3(3) . . . . ?
C1 C2 C3 C4 -177.0(3) . . . . ?
C1 C2 C7 C6 175.8(3) . . . . ?
C1 C2 C7 C8 -1.3(3) . . . . ?
C2 C3 C4 C5 1.7(5) . . . . ?
C2 C7 C8 O2 -178.3(3) . . . . ?
C2 C7 C8 N1 1.0(3) . . . . ?
C3 C2 C7 C6 -2.0(5) . . . . ?
C3 C2 C7 C8 -179.0(3) . . . . ?
C3 C4 C5 C6 -2.0(5) . . . . ?
C4 C5 C6 C7 0.3(4) . . . . ?
C4 C5 C6 C11 172.4(3) . . . . ?
C5 C6 C7 C2 1.7(4) . . . . ?
C5 C6 C7 C8 177.9(3) . . . . ?
C5 C6 C11 C10 125.9(3) . . . . ?
C5 C6 C11 C12 -55.4(4) . . . . ?
C6 C7 C8 O2 5.1(5) . . . . ?
C6 C7 C8 N1 -175.6(3) . . . . ?
C6 C11 C12 C13 -175.8(3) . . . . ?
C7 C2 C3 C4 0.3(5) . . . . ?
C7 C6 C11 C10 -62.7(4) . . . . ?
C7 C6 C11 C12 116.1(3) . . . . ?
C8 N1 C1 O1 177.6(3) . . . . ?
C8 N1 C1 C2 -0.5(3) . . . . ?
C8 N1 C25 C26 124.1(3) . . . . ?
C8 N1 C25 C30 -55.8(4) . . . . ?
C9 N2 C16 O4 -176.9(3) . . . . ?
C9 N2 C16 C15 1.7(3) . . . . ?
C9 N2 C31 C32 -63.3(4) . . . . ?
C9 N2 C31 C36 119.7(3) . . . . ?
C9 C10 C11 C6 -6.6(4) . . . . ?
C9 C10 C11 C12 174.6(3) . . . . ?
C9 C10 C15 C14 -177.0(2) . . . . ?
C9 C10 C15 C16 4.2(3) . . . . ?
C10 C11 C12 C13 3.1(4) . . . . ?
C10 C15 C16 O4 174.9(3) . . . . ?
C10 C15 C16 N2 -3.7(3) . . . . ?
C11 C6 C7 C2 -170.1(3) . . . . ?
C11 C6 C7 C8 6.1(5) . . . . ?
C11 C10 C15 C14 1.0(4) . . . . ?
C11 C10 C15 C16 -177.8(2) . . . . ?
C11 C12 C13 C14 -1.4(4) . . . . ?
C12 C13 C14 C15 -0.6(4) . . . . ?
C12 C13 C14 C19 -179.9(3) . . . . ?
C13 C14 C15 C10 0.8(4) . . . . ?
C13 C14 C15 C16 179.3(3) . . . . ?
C13 C14 C19 C18 112.9(3) . . . . ?
C13 C14 C19 C20 -63.9(3) . . . . ?
C14 C15 C16 O4 -3.8(5) . . . . ?
C14 C15 C16 N2 177.6(3) . . . . ?
C14 C19 C20 C21 176.4(2) . . . . ?
C15 C10 C11 C6 175.8(2) . . . . ?
C15 C10 C11 C12 -2.9(4) . . . . ?
C15 C14 C19 C18 -66.3(3) . . . . ?
C15 C14 C19 C20 116.9(3) . . . . ?
C16 N2 C9 O3 -176.3(2) . . . . ?
C16 N2 C9 C10 0.8(3) . . . . ?
C16 N2 C31 C32 116.7(3) . . . . ?
C16 N2 C31 C36 -60.3(4) . . . . ?
C17 N3 C24 O6 -177.9(3) . . . . ?
C17 N3 C24 C23 1.6(3) . . . . ?
C17 N3 C37 C38 -52.6(4) . . . . ?
C17 N3 C37 C42 129.3(3) . . . . ?
C17 C18 C19 C14 2.0(4) . . . . ?
C17 C18 C19 C20 179.0(2) . . . . ?
C17 C18 C23 C22 -178.3(2) . . . . ?
C17 C18 C23 C24 -0.4(3) . . . . ?
C18 C19 C20 C21 -0.6(4) . . . . ?
C18 C23 C24 O6 178.7(3) . . . . ?
C18 C23 C24 N3 -0.7(3) . . . . ?
C19 C14 C15 C10 180.0(2) . . . . ?
C19 C14 C15 C16 -1.5(4) . . . . ?
C19 C18 C23 C22 0.5(4) . . . . ?
C19 C18 C23 C24 178.5(2) . . . . ?
C19 C20 C21 C22 -0.2(4) . . . . ?
C20 C21 C22 C23 1.2(4) . . . . ?
C21 C22 C23 C18 -1.3(4) . . . . ?
C21 C22 C23 C24 -178.8(3) . . . . ?
C22 C23 C24 O6 -3.5(5) . . . . ?
C22 C23 C24 N3 177.0(3) . . . . ?
C23 C18 C19 C14 -176.5(2) . . . . ?
C23 C18 C19 C20 0.4(4) . . . . ?
C24 N3 C17 O5 177.9(3) . . . . ?
C24 N3 C17 C18 -1.8(3) . . . . ?
C24 N3 C37 C38 125.8(3) . . . . ?
C24 N3 C37 C42 -52.3(4) . . . . ?
C25 N1 C1 O1 -4.3(5) . . . . ?
C25 N1 C1 C2 177.7(3) . . . . ?
C25 N1 C8 O2 0.9(5) . . . . ?
C25 N1 C8 C7 -178.4(3) . . . . ?
C25 C26 C27 C28 1.4(4) . . . . ?
C26 C25 C30 C29 -1.9(4) . . . . ?
C26 C27 C28 N4 179.7(3) . . . . ?
C26 C27 C28 C29 -1.1(4) . . . . ?
C27 C28 C29 C30 -0.6(4) . . . . ?
C28 N4 C43 C44 3.9(5) . . . . ?
C28 N4 C43 C48 -176.0(2) . . . . ?
C28 N4 C54 C49 175.5(2) . . . . ?
C28 N4 C54 C53 -7.1(4) . . . . ?
C28 C29 C30 C25 2.2(4) . . . . ?
C30 C25 C26 C27 0.2(4) . . . . ?
C31 N2 C9 O3 3.6(4) . . . . ?
C31 N2 C9 C10 -179.3(2) . . . . ?
C31 N2 C16 O4 3.1(4) . . . . ?
C31 N2 C16 C15 -178.3(2) . . . . ?
C31 C32 C33 C34 1.4(5) . . . . ?
C32 C31 C36 C35 -0.6(4) . . . . ?
C32 C33 C34 N5 178.3(3) . . . . ?
C32 C33 C34 C35 -1.4(4) . . . . ?
C33 C34 C35 C36 0.3(4) . . . . ?
C34 N5 C59 C60 -11.9(4) . . . . ?
C34 N5 C59 C64 172.2(2) . . . . ?
C34 N5 C70 C65 -171.6(3) . . . . ?
C34 N5 C70 C69 5.8(5) . . . . ?
C34 C35 C36 C31 0.7(4) . . . . ?
C36 C31 C32 C33 -0.4(4) . . . . ?
C37 N3 C17 O5 -3.5(4) . . . . ?
C37 N3 C17 C18 176.8(2) . . . . ?
C37 N3 C24 O6 3.5(4) . . . . ?
C37 N3 C24 C23 -177.0(2) . . . . ?
C37 C38 C39 C40 2.2(4) . . . . ?
C38 C37 C42 C41 -0.6(4) . . . . ?
C38 C39 C40 N6 -179.6(3) . . . . ?
C38 C39 C40 C41 -0.6(5) . . . . ?
C39 C40 C41 C42 -1.7(5) . . . . ?
C40 N6 C75 C76 -6.9(4) . . . . ?
C40 N6 C75 C80 173.6(2) . . . . ?
C40 N6 C86 C81 -174.1(2) . . . . ?
C40 N6 C86 C85 2.5(5) . . . . ?
C40 C41 C42 C37 2.3(5) . . . . ?
C42 C37 C38 C39 -1.6(4) . . . . ?
C43 N4 C28 C27 117.2(3) . . . . ?
C43 N4 C28 C29 -61.9(4) . . . . ?
C43 N4 C54 C49 -1.6(3) . . . . ?
C43 N4 C54 C53 175.8(3) . . . . ?
C43 C44 C45 C46 -0.3(5) . . . . ?
C43 C48 C49 C50 -177.3(3) . . . . ?
C43 C48 C49 C54 -0.9(3) . . . . ?
C44 C43 C48 C47 0.0(4) . . . . ?
C44 C43 C48 C49 179.9(3) . . . . ?
C44 C45 C46 C47 1.1(5) . . . . ?
C45 C46 C47 C48 -1.3(5) . . . . ?
C46 C47 C48 C43 0.8(4) . . . . ?
C46 C47 C48 C49 -179.1(3) . . . . ?
C47 C48 C49 C50 2.7(5) . . . . ?
C47 C48 C49 C54 179.1(3) . . . . ?
C48 C43 C44 C45 -0.2(4) . . . . ?
C48 C49 C50 C51 173.9(3) . . . . ?
C48 C49 C54 N4 1.5(3) . . . . ?
C48 C49 C54 C53 -176.1(2) . . . . ?
C49 C50 C51 C52 0.7(4) . . . . ?
C50 C49 C54 N4 178.6(2) . . . . ?
C50 C49 C54 C53 0.9(4) . . . . ?
C50 C51 C52 C53 2.0(4) . . . . ?
C50 C51 C52 C55 -174.0(3) . . . . ?
C51 C52 C53 C54 -3.2(4) . . . . ?
C52 C53 C54 N4 -175.3(3) . . . . ?
C52 C53 C54 C49 1.8(4) . . . . ?
C54 N4 C28 C27 -59.4(4) . . . . ?
C54 N4 C28 C29 121.5(3) . . . . ?
C54 N4 C43 C44 -179.0(3) . . . . ?
C54 N4 C43 C48 1.1(3) . . . . ?
C54 C49 C50 C51 -2.2(4) . . . . ?
C55 C52 C53 C54 172.9(3) . . . . ?
C58 C61 C62 C63 -175.5(3) . . . . ?
C59 N5 C34 C33 133.9(3) . . . . ?
C59 N5 C34 C35 -46.4(4) . . . . ?
C59 N5 C70 C65 -0.3(3) . . . . ?
C59 N5 C70 C69 177.1(3) . . . . ?
C59 C60 C61 C58 176.9(3) . . . . ?
C59 C60 C61 C62 -0.8(4) . . . . ?
C59 C64 C65 C66 -177.4(4) . . . . ?
C59 C64 C65 C70 0.7(3) . . . . ?
C60 C59 C64 C63 3.0(4) . . . . ?
C60 C59 C64 C65 -177.1(3) . . . . ?
C60 C61 C62 C63 2.1(5) . . . . ?
C61 C62 C63 C64 -0.8(5) . . . . ?
C62 C63 C64 C59 -1.6(5) . . . . ?
C62 C63 C64 C65 178.5(3) . . . . ?
C63 C64 C65 C66 2.5(6) . . . . ?
C63 C64 C65 C70 -179.5(3) . . . . ?
C64 C59 C60 C61 -1.7(4) . . . . ?
C64 C65 C66 C67 178.4(4) . . . . ?
C64 C65 C70 N5 -0.2(3) . . . . ?
C64 C65 C70 C69 -177.9(3) . . . . ?
C65 C66 C67 C68 -0.7(6) . . . . ?
C66 C65 C70 N5 178.2(3) . . . . ?
C66 C65 C70 C69 0.5(5) . . . . ?
C66 C67 C68 C69 -0.2(6) . . . . ?
C66 C67 C68 C71 -178.9(4) . . . . ?
C67 C68 C69 C70 1.2(5) . . . . ?
C68 C69 C70 N5 -178.5(3) . . . . ?
C68 C69 C70 C65 -1.4(5) . . . . ?
C70 N5 C34 C33 -56.2(4) . . . . ?
C70 N5 C34 C35 123.4(3) . . . . ?
C70 N5 C59 C60 176.7(3) . . . . ?
C70 N5 C59 C64 0.7(3) . . . . ?
C70 C65 C66 C67 0.5(6) . . . . ?
C71 C68 C69 C70 180.0(3) . . . . ?
C73 C74 C77 C76 -1.6(19) . . . . ?
C73 C74 C77 C78 180(100) . . . . ?
C74 C77 C78 C79 -179.5(3) . . . . ?
C75 N6 C40 C39 128.7(3) . . . . ?
C75 N6 C40 C41 -50.3(4) . . . . ?
C75 N6 C86 C81 -0.7(3) . . . . ?
C75 N6 C86 C85 175.9(3) . . . . ?
C75 C76 C77 C74 -180.0(3) . . . . ?
C75 C76 C77 C78 -1.1(4) . . . . ?
C75 C80 C81 C82 -178.6(3) . . . . ?
C75 C80 C81 C86 -1.1(3) . . . . ?
C76 C75 C80 C79 1.6(4) . . . . ?
C76 C75 C80 C81 -178.9(3) . . . . ?
C76 C77 C78 C79 1.8(4) . . . . ?
C77 C78 C79 C80 -0.7(4) . . . . ?
C78 C79 C80 C75 -0.9(4) . . . . ?
C78 C79 C80 C81 179.8(3) . . . . ?
C79 C80 C81 C82 0.7(6) . . . . ?
C79 C80 C81 C86 178.3(3) . . . . ?
C80 C75 C76 C77 -0.6(4) . . . . ?
C80 C81 C82 C83 175.7(3) . . . . ?
C80 C81 C86 N6 1.1(3) . . . . ?
C80 C81 C86 C85 -175.8(3) . . . . ?
C81 C82 C83 C84 1.0(5) . . . . ?
C82 C81 C86 N6 179.0(3) . . . . ?
C82 C81 C86 C85 2.1(4) . . . . ?
C82 C83 C84 C85 -0.8(6) . . . . ?
C83 C84 C85 C86 1.2(5) . . . . ?
C84 C85 C86 N6 -178.1(3) . . . . ?
C84 C85 C86 C81 -1.8(5) . . . . ?
C86 N6 C40 C39 -59.0(4) . . . . ?
C86 N6 C40 C41 122.0(3) . . . . ?
C86 N6 C75 C76 179.6(3) . . . . ?
C86 N6 C75 C80 0.0(3) . . . . ?
C86 C81 C82 C83 -1.6(5) . . . . ?
O7 C87 C88 C89 -26.8(7) . . . . ?
C87 O7 C90 C89 -9.4(9) . . . . ?
C87 C88 C89 C90 21.0(9) . . . . ?
C88 C89 C90 O7 -8.1(10) . . . . ?
C90 O7 C87 C88 22.7(7) . . . . ?
O8 C91 C92 C93 25.8(10) . . . . ?
C91 O8 C94 C93 -4.1(6) . . . . ?
C91 C92 C93 C94 -27.1(10) . . . . ?
C92 C93 C94 O8 18.2(7) . . . . ?
C94 O8 C91 C92 -13.5(9) . . . . ?
O9 C95 C96 C97 7.7(9) . . . . ?
C95 O9 C98 C97 28.4(6) . . . . ?
C95 C96 C97 C98 7.6(10) . . . . ?
C96 C97 C98 O9 -21.5(8) . . . . ?
C98 O9 C95 C96 -21.7(7) . . . . ?
O10 C99 C100 C101 17.2(8) . . . . ?
C99 O10 C102 C101 44.5(10) . . . . ?
C99 C100 C101 C102 10.1(11) . . . . ?
C100 C101 C102 O10 -35.2(12) . . . . ?
C102 O10 C99 C100 -40.4(7) . . . . ?
O11 C103 C104 C105 -38.9(15) . . . . ?
C103 O11 C106 C105 10.2(12) . . . . ?
C103 C104 C105 C106 44.0(16) . . . . ?
C104 C105 C106 O11 -33.0(14) . . . . ?
C106 O11 C103 C104 18.2(11) . . . . ?
O12 C107 C108 C109 -5.8(7) . . . . ?
C107 O12 C110 C109 -11.5(7) . . . . ?
C107 C108 C109 C110 -1.0(7) . . . . ?
C108 C109 C110 O12 7.7(8) . . . . ?
C110 O12 C107 C108 10.7(7) . . . . ?
O13 C111 C112 C113 -17.7(13) . . . . ?
C111 O13 C114 C113 -13.9(17) . . . . ?
C111 C112 C113 C114 9.3(9) . . . . ?
C112 C113 C114 O13 0.8(11) . . . . ?
C114 O13 C111 C112 21.3(18) . . . . ?
O14A C115 C116 C117 -11.6(17) . . . . ?
C115 O14A C118 C117 -43.6(12) . . . . ?
C115 C116 C117 C118 -17.5(14) . . . . ?
C116 C117 C118 O14A 38.2(13) . . . . ?
C118 O14A C115 C116 32.6(14) . . . . ?
C15B O14B C18B C17B 8(3) . . . . ?
C15B C16B C17B C18B -32(3) . . . . ?
C16B C17B C18B O14B 21(3) . . . . ?
C18B O14B C15B C16B -19(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_STOE_detector_distance          '80.0 mm'
_STOE_detector_pixelsize_x       '0.075 mm'
_STOE_detector_pixelsize_y       '0.075 mm'
_STOE_detector_size_x            '15.5 cm'
_STOE_detector_size_y            '16.2 cm'
_STOE_evaluation_integration_A   18.0
_STOE_evaluation_integration_B   0.4
_STOE_evaluation_integration_EMS 0.014
_STOE_evaluation_LANA_BIS_l_even_max -
_STOE_evaluation_LANA_BIS_l_odd_max -
_STOE_evaluation_LANA_BOS_l_even_max 4
_STOE_evaluation_LANA_BOS_l_odd_max 1
_STOE_evaluation_LANA_completeness 98.0
_STOE_evaluation_LANA_DXS_max_order -
_STOE_evaluation_LANA_DYS_max_order -
_STOE_evaluation_LANA_FS_max_order 3
_STOE_evaluation_LANA_max_2theta_available 128.7
_STOE_evaluation_LANA_max_2theta_desired 120.0
_STOE_evaluation_LANA_mean_redundancy 3.4
_STOE_evaluation_LANA_number_refls_after_OR 71838
_STOE_evaluation_LANA_number_refls_outliers 13647
_STOE_evaluation_LANA_number_refls_total 85485
_STOE_evaluation_LANA_number_refls_unique 21172
_STOE_evaluation_LANA_number_refls_written 71838
_STOE_evaluation_LANA_OR_c1      0.035
_STOE_evaluation_LANA_OR_c2      0
_STOE_evaluation_LANA_OR_c3      0
_STOE_evaluation_LANA_OR_c4      0.7
_STOE_evaluation_LANA_point_group -1
_STOE_evaluation_LANA_table      
;
#----------------------------------------------------------------------------
2Theta          11.8   25.6   39.4   53.2   67.0   80.8   94.6  108.4  122.2
#----------------------------------------------------------------------------
<Resolution>    5.41   2.86   1.90   1.48   1.21   1.04   0.91   0.83   0.78
N(total)         200    839   3563  12455  16005  14694  16507  13431   7791
<Redundancy>     1.6    1.5    2.4    4.7    4.4    3.5    3.5    2.8    2.5
Complet. [%%]    77.7   88.6   95.9  100.0   99.9   96.9   99.7   98.1   96.5
<I/sigma>      243.0   90.4   32.9   15.3   10.0    6.4    2.5    1.6    1.4
R(int)         0.024  0.028  0.034  0.039  0.052  0.068  0.150  0.216  0.248
#----------------------------------------------------------------------------
;
_STOE_measurement_identifier     DA-SI3
_STOE_measurement_max_exposure_per_frame '2.0 s'
_STOE_measurement_mean_exposure_per_frame '2.0 s'
_STOE_measurement_min_exposure_per_frame '2.0 s'
_STOE_measurement_total_exposure_time '62 min'
_STOE_measurement_total_frame_number 1857
_STOE_measurement_total_run_number 22
_STOE_measurement_tube_power     '250 W'
