# Electronic Supplementary Material (ESI) for ChemComm.
# 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_cu_210626_tjd_2_0m
_database_code_depnum_ccdc_archive 'CCDC 2096620'
loop_
_audit_author_name
_audit_author_address
'Jiyong Liu'
;Zhejiang Universtiy
China
;
_audit_update_record             
;
2021-07-15 deposited with the CCDC.	2021-08-10 downloaded from the CCDC.
;
_audit_creation_date             2021-07-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C126 H113 N8 O12'
_chemical_formula_sum            'C126 H113 N8 O12'
_chemical_formula_weight         1931.24
_chemical_absolute_configuration rmad
_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      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   16.0819(6)
_cell_length_b                   25.9667(8)
_cell_length_c                   17.0515(6)
_cell_angle_alpha                90
_cell_angle_beta                 117.912(2)
_cell_angle_gamma                90
_cell_volume                     6292.2(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9233
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      65.91
_cell_measurement_theta_min      2.93
_shelx_estimated_absorpt_T_max   0.863
_shelx_estimated_absorpt_T_min   0.784
_exptl_absorpt_coefficient_mu    0.522
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.5628
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1604 before and 0.1093 after correction.
The Ratio of minimum to maximum transmission is 0.7476.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.019
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2042
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.29
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0524
_diffrn_reflns_av_unetI/netI     0.0408
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            84942
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        66.927
_diffrn_reflns_theta_max         66.927
_diffrn_reflns_theta_min         2.933
_diffrn_ambient_temperature      170.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'zju Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.948
_reflns_Friedel_fraction_full    0.991
_reflns_Friedel_fraction_max     0.991
_reflns_number_gt                18848
_reflns_number_total             22246
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_data_collection       'Bruker Instrument Service vV6.2.14'
_computing_data_reduction        'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.358
_refine_diff_density_min         -0.229
_refine_diff_density_rms         0.051
_refine_ls_abs_structure_details 
;
 Flack x determined using 7888 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.00(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1346
_refine_ls_number_reflns         22246
_refine_ls_number_restraints     62
_refine_ls_R_factor_all          0.0657
_refine_ls_R_factor_gt           0.0582
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1250P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1648
_refine_ls_wR_factor_ref         0.1723
_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. Rigid bond restraints
 C72, C73
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3. Uiso/Uaniso restraints and constraints
O11 \\sim C32A \\sim C32 \\sim O12 \\sim O12A \\sim C33: within 1.7A with sigma
of 0.02 and sigma for terminal atoms of 0.04
Uanis(O2) = Uanis(O2A)
Uanis(O12) = Uanis(O12A)
4. Others
 Sof(H33D)=Sof(H33E)=Sof(H33F)=Sof(O12A)=Sof(C32A)=Sof(H32C)=Sof(H32D)=1-FVAR(1)
 Sof(O12)=Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(H33A)=Sof(H33B)=Sof(H33C)=FVAR(1)
 Sof(H74C)=Sof(H74D)=Sof(H75D)=Sof(H75E)=Sof(H75F)=Sof(O2A)=1-FVAR(2)
 Sof(O2)=Sof(H74A)=Sof(H74B)=Sof(H75A)=Sof(H75B)=Sof(H75C)=FVAR(2)
 Sof(H62C)=Sof(H62D)=Sof(H63D)=Sof(H63E)=Sof(H63F)=Sof(O4A)=1-FVAR(3)
 Sof(O4)=Sof(H62A)=Sof(H62B)=Sof(H63A)=Sof(H63B)=Sof(H63C)=FVAR(3)
5.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C20(H20A,H20B), C32(H32A,H32B), C41(H41A,H41B),
 C42(H42A,H42B), C43(H43A,H43B), C44(H44A,H44B), C62(H62A,H62B), C62(H62C,H62D),
  C74(H74A,H74B), C74(H74C,H74D), C84(H84A,H84B), C85(H85A,H85B), C86(H86A,
 H86B), C104(H10A,H10B), C116(H11A,H11B), C125(H12A,H12B), C126(H12C,H12D),
 C32A(H32C,H32D)
5.b Me refined with riding coordinates:
 C33(H33A,H33B,H33C), C33(H33D,H33E,H33F), C75(H75A,H75B,H75C), C75(H75D,H75E,
 H75F)
5.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C6(H6), C8(H8), C9(H9), C15(H15), C16(H16), C17(H17),
 C18(H18), C19(H19), C25(H25), C28(H28), C29(H29), C30(H30), C31(H31), C35(H35),
  C36(H36), C38(H38), C39(H39), C40(H40), C45(H45), C47(H47), C48(H48),
 C50(H50), C51(H51), C57(H57), C58(H58), C59(H59), C60(H60), C61(H61), C67(H67),
  C70(H70), C71(H71), C72(H72), C73(H73), C77(H77), C78(H78), C80(H80),
 C81(H81), C82(H82), C83(H83), C87(H87), C89(H89), C90(H90), C92(H92), C93(H93),
  C99(H99), C100(H100), C101(H101), C102(H102), C103(H103), C109(H109),
 C112(H112), C113(H113), C114(H114), C115(H115), C119(H119), C120(H120),
 C122(H122), C123(H123), C124(H124)
5.d Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C63(H63A,H63B,H63C), C63(H63D,H63E,H63F), C105(H10C,H10D,
 H10E), C117(H11C,H11D,H11E)
;
_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 0.1578(2) 0.57571(11) 0.25446(19) 0.0618(7) Uani 1 1 d . . . . .
O2 O 0.0036(3) 0.5746(2) 0.2181(4) 0.0756(12) Uani 0.660(6) 1 d . . P A 1
O3 O 0.3212(2) 0.62773(13) 0.4477(2) 0.0675(8) Uani 1 1 d . . . . .
O4 O 0.4114(4) 0.6990(2) 0.4590(4) 0.078(2) Uani 0.719(14) 1 d . . P B 1
O5 O 0.67228(18) 0.51487(10) 0.32100(17) 0.0538(6) Uani 1 1 d . . . . .
O6 O 0.7963(2) 0.54297(12) 0.2973(2) 0.0674(7) Uani 1 1 d . . . . .
O7 O 0.68289(18) 0.50295(11) 0.50673(17) 0.0554(6) Uani 1 1 d . . . . .
O8 O 0.6699(3) 0.42182(14) 0.5579(2) 0.0764(8) Uani 1 1 d . . . . .
O9 O 0.38281(19) 0.32631(10) 0.39205(18) 0.0551(6) Uani 1 1 d . . . . .
O10 O 0.4198(3) 0.24993(14) 0.3441(3) 0.0781(9) Uani 1 1 d . . . . .
O11 O 0.3895(2) 0.40797(10) 0.53883(18) 0.0615(7) Uani 1 1 d . U . . .
O12 O 0.3060(4) 0.48435(19) 0.4872(4) 0.0813(14) Uani 0.681(7) 1 d . U P C 1
N1 N 0.1767(3) 0.39684(14) -0.2426(2) 0.0670(10) Uani 1 1 d . . . . .
N2 N 0.0354(5) 0.4099(2) -0.2230(4) 0.1078(17) Uani 1 1 d . . . . .
N3 N 0.3465(3) 0.46514(17) -0.1484(3) 0.0774(11) Uani 1 1 d . . . . .
N4 N 0.2475(3) 0.31649(14) -0.0902(2) 0.0652(9) Uani 1 1 d . . . . .
N5 N 0.6908(3) 0.62651(17) 1.0305(2) 0.0748(10) Uani 1 1 d . . . . .
N6 N 0.4808(3) 0.59953(17) 0.9341(3) 0.0791(12) Uani 1 1 d . . . . .
N7 N 0.7280(3) 0.67058(14) 0.8798(3) 0.0672(9) Uani 1 1 d . . . . .
N8 N 0.7354(3) 0.52105(18) 0.9772(3) 0.0792(11) Uani 1 1 d . . . . .
C1 C 0.1872(4) 0.34000(18) -0.2453(3) 0.0757(13) Uani 1 1 d . . . . .
H1A H 0.194994 0.330941 -0.297909 0.091 Uiso 1 1 calc R . . . .
H1B H 0.129236 0.323080 -0.251685 0.091 Uiso 1 1 calc R . . . .
C2 C 0.2711(4) 0.31970(19) -0.1623(3) 0.0726(12) Uani 1 1 d . . . . .
H2A H 0.288738 0.285174 -0.174282 0.087 Uiso 1 1 calc R . . . .
H2B H 0.325584 0.342970 -0.145506 0.087 Uiso 1 1 calc R . . . .
C3 C 0.2964(3) 0.34176(16) -0.0195(3) 0.0623(10) Uani 1 1 d . . . . .
H3 H 0.347005 0.362002 -0.016670 0.075 Uiso 1 1 calc R . . . .
C4 C 0.2796(3) 0.34161(14) 0.0580(2) 0.0540(8) Uani 1 1 d . . . . .
C5 C 0.3402(3) 0.36656(14) 0.1357(3) 0.0571(9) Uani 1 1 d . . . . .
H5 H 0.394035 0.383895 0.139545 0.069 Uiso 1 1 calc R . . . .
C6 C 0.3226(3) 0.36633(14) 0.2083(3) 0.0562(9) Uani 1 1 d . . . . .
H6 H 0.364362 0.384071 0.260810 0.067 Uiso 1 1 calc R . . . .
C7 C 0.2455(3) 0.34082(14) 0.2057(3) 0.0543(8) Uani 1 1 d . . . . .
C8 C 0.1860(3) 0.31540(16) 0.1266(3) 0.0614(9) Uani 1 1 d . . . . .
H8 H 0.132918 0.297310 0.122828 0.074 Uiso 1 1 calc R . . . .
C9 C 0.2021(3) 0.31589(16) 0.0552(3) 0.0612(10) Uani 1 1 d . . . . .
H9 H 0.159887 0.298434 0.002514 0.073 Uiso 1 1 calc R . . . .
C10 C 0.2223(3) 0.34037(14) 0.2809(3) 0.0553(9) Uani 1 1 d . . . . .
C11 C 0.2892(3) 0.33249(14) 0.3707(2) 0.0527(8) Uani 1 1 d . . . . .
C12 C 0.2627(3) 0.33065(15) 0.4373(3) 0.0565(9) Uani 1 1 d . . . . .
C13 C 0.1674(3) 0.33751(17) 0.4164(3) 0.0625(10) Uani 1 1 d . . . . .
C14 C 0.0986(3) 0.34529(19) 0.3260(3) 0.0688(11) Uani 1 1 d . . . . .
C15 C 0.1299(3) 0.34785(18) 0.2603(3) 0.0646(10) Uani 1 1 d . . . . .
H15 H 0.085409 0.354963 0.200552 0.077 Uiso 1 1 calc R . . . .
C16 C 0.1353(4) 0.3359(2) 0.4815(4) 0.0783(13) Uani 1 1 d . . . . .
H16 H 0.180023 0.333605 0.542522 0.094 Uiso 1 1 calc R . . . .
C17 C 0.0417(4) 0.3377(3) 0.4581(5) 0.0982(19) Uani 1 1 d . . . . .
H17 H 0.021239 0.333010 0.501602 0.118 Uiso 1 1 calc R . . . .
C18 C -0.0242(4) 0.3465(3) 0.3689(4) 0.099(2) Uani 1 1 d . . . . .
H18 H -0.088912 0.349850 0.353382 0.118 Uiso 1 1 calc R . . . .
C19 C 0.0023(3) 0.3502(2) 0.3051(4) 0.0791(14) Uani 1 1 d . . . . .
H19 H -0.043743 0.356200 0.245477 0.095 Uiso 1 1 calc R . . . .
C20 C 0.4208(4) 0.27501(17) 0.4140(3) 0.0683(11) Uani 1 1 d . . . . .
H20A H 0.486398 0.276970 0.462277 0.082 Uiso 1 1 calc R . . . .
H20B H 0.383784 0.255054 0.436335 0.082 Uiso 1 1 calc R . . . .
C21 C 0.4926(6) 0.2679(3) 0.3238(6) 0.106(2) Uani 1 1 d . . . . .
H21A H 0.483108 0.304530 0.308579 0.158 Uiso 1 1 calc GR . . . .
H21B H 0.489813 0.248323 0.273453 0.158 Uiso 1 1 calc GR . . . .
H21C H 0.554283 0.262884 0.375603 0.158 Uiso 1 1 calc GR . . . .
C22 C 0.3328(3) 0.32322(16) 0.5312(3) 0.0582(9) Uani 1 1 d . . . . .
C23 C 0.3921(3) 0.36255(14) 0.5814(3) 0.0546(8) Uani 1 1 d . . . . .
C24 C 0.4545(3) 0.35804(16) 0.6739(3) 0.0582(9) Uani 1 1 d . . . . .
C25 C 0.4545(3) 0.31219(17) 0.7139(3) 0.0622(10) Uani 1 1 d . . . . .
H25 H 0.494605 0.308353 0.775814 0.075 Uiso 1 1 calc R . . . .
C26 C 0.3967(4) 0.27061(18) 0.6658(3) 0.0665(10) Uani 1 1 d . . . . .
C27 C 0.3364(3) 0.27500(17) 0.5750(3) 0.0613(9) Uani 1 1 d . . . . .
C28 C 0.2809(4) 0.23296(19) 0.5285(3) 0.0733(12) Uani 1 1 d . . . . .
H28 H 0.240363 0.235985 0.466553 0.088 Uiso 1 1 calc R . . . .
C29 C 0.2837(5) 0.1878(2) 0.5702(4) 0.0880(16) Uani 1 1 d . . . . .
H29 H 0.244700 0.159791 0.537966 0.106 Uiso 1 1 calc R . . . .
C30 C 0.3452(6) 0.1831(3) 0.6617(5) 0.113(2) Uani 1 1 d . . . . .
H30 H 0.348620 0.151449 0.691125 0.135 Uiso 1 1 calc R . . . .
C31 C 0.3995(5) 0.2234(2) 0.7079(4) 0.0850(15) Uani 1 1 d . . . . .
H31 H 0.440082 0.219825 0.769778 0.102 Uiso 1 1 calc R . . . .
C32 C 0.3210(8) 0.4439(3) 0.5443(6) 0.071(2) Uani 0.681(7) 1 d . U P C 1
H32A H 0.260957 0.425815 0.528076 0.086 Uiso 0.681(7) 1 calc R . P C 1
H32B H 0.345744 0.456922 0.605765 0.086 Uiso 0.681(7) 1 calc R . P C 1
C33 C 0.2559(5) 0.4715(2) 0.4013(4) 0.0934(17) Uani 1 1 d . U . . .
H33A H 0.247714 0.501840 0.364242 0.140 Uiso 0.681(7) 1 calc R . P C 1
H33B H 0.289247 0.444619 0.386709 0.140 Uiso 0.681(7) 1 calc R . P C 1
H33C H 0.194062 0.458531 0.390145 0.140 Uiso 0.681(7) 1 calc R . P C 1
H33D H 0.188448 0.472906 0.359649 0.140 Uiso 0.319(7) 1 calc R . P C 2
H33E H 0.284907 0.504708 0.401638 0.140 Uiso 0.319(7) 1 calc R . P C 2
H33F H 0.285427 0.444364 0.382802 0.140 Uiso 0.319(7) 1 calc R . P C 2
C34 C 0.5160(3) 0.40088(17) 0.7283(3) 0.0606(9) Uani 1 1 d . . . . .
C35 C 0.5647(4) 0.4318(2) 0.6992(3) 0.0822(15) Uani 1 1 d . . . . .
H35 H 0.556718 0.427246 0.640820 0.099 Uiso 1 1 calc R . . . .
C36 C 0.6259(5) 0.4699(2) 0.7535(3) 0.0880(17) Uani 1 1 d . . . . .
H36 H 0.657432 0.491335 0.730769 0.106 Uiso 1 1 calc R . . . .
C37 C 0.6414(3) 0.47697(18) 0.8401(3) 0.0685(11) Uani 1 1 d . . . . .
C38 C 0.5898(3) 0.4479(2) 0.8676(3) 0.0709(11) Uani 1 1 d . . . . .
H38 H 0.595795 0.453543 0.925079 0.085 Uiso 1 1 calc R . . . .
C39 C 0.5280(4) 0.40997(19) 0.8134(3) 0.0684(11) Uani 1 1 d . . . . .
H39 H 0.493525 0.390016 0.835043 0.082 Uiso 1 1 calc R . . . .
C40 C 0.7062(4) 0.5176(2) 0.8950(3) 0.0774(13) Uani 1 1 d . . . . .
H40 H 0.726965 0.542339 0.866963 0.093 Uiso 1 1 calc R . . . .
C41 C 0.8024(4) 0.5617(3) 1.0262(4) 0.0896(16) Uani 1 1 d . . . . .
H41A H 0.809090 0.585496 0.984222 0.107 Uiso 1 1 calc R . . . .
H41B H 0.864757 0.546378 1.064933 0.107 Uiso 1 1 calc R . . . .
C42 C 0.7669(4) 0.5915(2) 1.0833(3) 0.0863(16) Uani 1 1 d . . . . .
H42A H 0.744974 0.566696 1.113636 0.104 Uiso 1 1 calc R . . . .
H42B H 0.819762 0.611377 1.129383 0.104 Uiso 1 1 calc R . . . .
C43 C 0.6213(4) 0.6285(2) 1.0628(3) 0.0732(12) Uani 1 1 d . . . . .
H43A H 0.587048 0.661673 1.045694 0.088 Uiso 1 1 calc R . . . .
H43B H 0.653411 0.626095 1.128403 0.088 Uiso 1 1 calc R . . . .
C44 C 0.5522(5) 0.5842(2) 1.0236(3) 0.0915(18) Uani 1 1 d . . . . .
H44A H 0.585442 0.552861 1.020388 0.110 Uiso 1 1 calc R . . . .
H44B H 0.521870 0.576726 1.061219 0.110 Uiso 1 1 calc R . . . .
C45 C 0.4829(4) 0.5811(2) 0.8665(4) 0.0791(14) Uani 1 1 d . . . . .
H45 H 0.529435 0.555970 0.875244 0.095 Uiso 1 1 calc R . . . .
C46 C 0.4187(4) 0.59604(17) 0.7770(3) 0.0699(12) Uani 1 1 d . . . . .
C47 C 0.3633(4) 0.63998(19) 0.7601(3) 0.0774(13) Uani 1 1 d . . . . .
H47 H 0.370571 0.661434 0.807967 0.093 Uiso 1 1 calc R . . . .
C48 C 0.2976(4) 0.65288(18) 0.6740(3) 0.0741(12) Uani 1 1 d . . . . .
H48 H 0.257983 0.681894 0.664126 0.089 Uiso 1 1 calc R . . . .
C49 C 0.2893(3) 0.62419(15) 0.6029(3) 0.0631(10) Uani 1 1 d . . . . .
C50 C 0.3453(4) 0.58205(17) 0.6172(3) 0.0725(12) Uani 1 1 d . . . . .
H50 H 0.340433 0.562256 0.568407 0.087 Uiso 1 1 calc R . . . .
C51 C 0.4102(4) 0.56789(18) 0.7044(3) 0.0770(13) Uani 1 1 d . . . . .
H51 H 0.448880 0.538498 0.713734 0.092 Uiso 1 1 calc R . . . .
C52 C 0.2180(3) 0.64080(14) 0.5117(3) 0.0585(9) Uani 1 1 d . . . . .
C53 C 0.2368(3) 0.64426(15) 0.4395(3) 0.0555(9) Uani 1 1 d . . . . .
C54 C 0.1709(3) 0.66305(15) 0.3565(3) 0.0572(9) Uani 1 1 d . . . . .
C55 C 0.0813(3) 0.68048(14) 0.3472(3) 0.0572(9) Uani 1 1 d . . . . .
C56 C 0.0617(3) 0.67639(14) 0.4191(3) 0.0592(10) Uani 1 1 d . . . . .
C57 C 0.1299(3) 0.65638(15) 0.4998(3) 0.0611(10) Uani 1 1 d . . . . .
H57 H 0.115799 0.653311 0.547804 0.073 Uiso 1 1 calc R . . . .
C58 C -0.0271(3) 0.69411(16) 0.4084(4) 0.0679(11) Uani 1 1 d . . . . .
H58 H -0.040892 0.691388 0.456682 0.082 Uiso 1 1 calc R . . . .
C59 C -0.0925(3) 0.71490(17) 0.3301(4) 0.0693(12) Uani 1 1 d . . . . .
H59 H -0.151554 0.726208 0.323542 0.083 Uiso 1 1 calc R . . . .
C60 C -0.0709(3) 0.71936(17) 0.2588(3) 0.0679(11) Uani 1 1 d . . . . .
H60 H -0.115352 0.734559 0.204653 0.082 Uiso 1 1 calc R . . . .
C61 C 0.0132(3) 0.70208(17) 0.2669(3) 0.0636(10) Uani 1 1 d . . . . .
H61 H 0.025741 0.704666 0.217874 0.076 Uiso 1 1 calc R . . . .
C62 C 0.4010(4) 0.6599(3) 0.5005(4) 0.0879(17) Uani 1 1 d . . . . .
H62A H 0.394801 0.672615 0.552217 0.105 Uiso 0.719(14) 1 calc R . P B 1
H62B H 0.458654 0.638571 0.523367 0.105 Uiso 0.719(14) 1 calc R . P B 1
H62C H 0.377147 0.695406 0.497160 0.105 Uiso 0.281(14) 1 calc R . P B 2
H62D H 0.426240 0.648594 0.562907 0.105 Uiso 0.281(14) 1 calc R . P B 2
C63 C 0.4484(5) 0.6850(3) 0.3954(4) 0.1004(19) Uani 1 1 d . . . . .
H63A H 0.434343 0.712884 0.352203 0.151 Uiso 0.719(14) 1 calc GR . P B 1
H63B H 0.418323 0.653173 0.364155 0.151 Uiso 0.719(14) 1 calc GR . P B 1
H63C H 0.516663 0.679929 0.428335 0.151 Uiso 0.719(14) 1 calc GR . P B 1
H63D H 0.430124 0.657547 0.350965 0.151 Uiso 0.281(14) 1 calc GR . P B 2
H63E H 0.503033 0.703439 0.398389 0.151 Uiso 0.281(14) 1 calc GR . P B 2
H63F H 0.395880 0.709100 0.378632 0.151 Uiso 0.281(14) 1 calc GR . P B 2
C64 C 0.1912(3) 0.66516(15) 0.2814(3) 0.0558(9) Uani 1 1 d . . . . .
C65 C 0.1819(3) 0.62219(16) 0.2306(3) 0.0592(9) Uani 1 1 d . . . . .
C66 C 0.1971(3) 0.62367(18) 0.1537(3) 0.0633(10) Uani 1 1 d . . . . .
C67 C 0.2255(3) 0.66913(19) 0.1339(3) 0.0685(11) Uani 1 1 d . . . . .
H67 H 0.235734 0.670793 0.083439 0.082 Uiso 1 1 calc R . . . .
C68 C 0.2400(3) 0.71374(19) 0.1858(3) 0.0664(10) Uani 1 1 d . . . . .
C69 C 0.2220(3) 0.71260(16) 0.2594(3) 0.0628(10) Uani 1 1 d . . . . .
C70 C 0.2345(3) 0.75843(17) 0.3097(3) 0.0668(11) Uani 1 1 d . . . . .
H70 H 0.221618 0.758590 0.358666 0.080 Uiso 1 1 calc R . . . .
C71 C 0.2655(4) 0.8024(2) 0.2867(4) 0.0833(14) Uani 1 1 d . . . . .
H71 H 0.273243 0.833081 0.319843 0.100 Uiso 1 1 calc R . . . .
C72 C 0.2860(5) 0.8030(3) 0.2152(4) 0.0882(14) Uani 1 1 d . U . . .
H72 H 0.309774 0.833520 0.202331 0.106 Uiso 1 1 calc R . . . .
C73 C 0.2725(4) 0.7614(2) 0.1654(4) 0.0825(13) Uani 1 1 d . U . . .
H73 H 0.284206 0.762964 0.115782 0.099 Uiso 1 1 calc R . . . .
C74 C 0.0664(4) 0.5589(2) 0.1949(4) 0.0831(14) Uani 1 1 d . . . . .
H74A H 0.049454 0.572065 0.134758 0.100 Uiso 0.660(6) 1 calc R . P A 1
H74B H 0.065629 0.520819 0.192303 0.100 Uiso 0.660(6) 1 calc R . P A 1
H74C H 0.027496 0.590404 0.173233 0.100 Uiso 0.340(6) 1 calc R . P A 2
H74D H 0.070653 0.544247 0.143277 0.100 Uiso 0.340(6) 1 calc R . P A 2
C75 C 0.0122(5) 0.5524(4) 0.2984(4) 0.106(2) Uani 1 1 d . . . . .
H75A H -0.037226 0.566176 0.310713 0.159 Uiso 0.660(6) 1 calc R . P A 1
H75B H 0.005650 0.514896 0.291785 0.159 Uiso 0.660(6) 1 calc R . P A 1
H75C H 0.074010 0.560882 0.347625 0.159 Uiso 0.660(6) 1 calc R . P A 1
H75D H -0.024654 0.528801 0.314831 0.159 Uiso 0.340(6) 1 calc R . P A 2
H75E H 0.075267 0.556409 0.348650 0.159 Uiso 0.340(6) 1 calc R . P A 2
H75F H -0.019097 0.585994 0.282625 0.159 Uiso 0.340(6) 1 calc R . P A 2
C76 C 0.1779(3) 0.5785(2) 0.0938(3) 0.0684(11) Uani 1 1 d . . . . .
C77 C 0.1259(4) 0.5853(2) 0.0022(3) 0.0803(14) Uani 1 1 d . . . . .
H77 H 0.104216 0.618782 -0.020460 0.096 Uiso 1 1 calc R . . . .
C78 C 0.1052(4) 0.5453(2) -0.0557(3) 0.0820(14) Uani 1 1 d . . . . .
H78 H 0.070626 0.551428 -0.117677 0.098 Uiso 1 1 calc R . . . .
C79 C 0.1347(4) 0.4949(2) -0.0244(3) 0.0746(13) Uani 1 1 d . . . . .
C80 C 0.1877(3) 0.4870(2) 0.0669(3) 0.0680(11) Uani 1 1 d . . . . .
H80 H 0.209537 0.453451 0.088982 0.082 Uiso 1 1 calc R . . . .
C81 C 0.2088(3) 0.52802(17) 0.1259(3) 0.0634(10) Uani 1 1 d . . . . .
H81 H 0.243973 0.522111 0.187918 0.076 Uiso 1 1 calc R . . . .
C82 C 0.1092(4) 0.4505(2) -0.0846(3) 0.0755(12) Uani 1 1 d . . . . .
H82 H 0.129636 0.417094 -0.060326 0.091 Uiso 1 1 calc R . . . .
C83 C 0.0612(4) 0.4554(2) -0.1670(3) 0.0769(13) Uani 1 1 d . . . . .
H83 H 0.041976 0.488579 -0.192590 0.092 Uiso 1 1 calc R . . . .
C84 C 0.0797(4) 0.4129(2) -0.2850(3) 0.0776(14) Uani 1 1 d . . . . .
H84A H 0.043427 0.390752 -0.337409 0.093 Uiso 1 1 calc R . . . .
H84B H 0.075552 0.448747 -0.306227 0.093 Uiso 1 1 calc R . . . .
C85 C 0.2314(4) 0.42337(18) -0.2799(3) 0.0692(12) Uani 1 1 d . . . . .
H85A H 0.191089 0.428726 -0.344354 0.083 Uiso 1 1 calc R . . . .
H85B H 0.285124 0.401427 -0.271978 0.083 Uiso 1 1 calc R . . . .
C86 C 0.2678(4) 0.4748(2) -0.2354(3) 0.0802(15) Uani 1 1 d . . . . .
H86A H 0.288561 0.495969 -0.271381 0.096 Uiso 1 1 calc R . . . .
H86B H 0.217519 0.493634 -0.229562 0.096 Uiso 1 1 calc R . . . .
C87 C 0.3417(3) 0.48147(18) -0.0802(3) 0.0700(12) Uani 1 1 d . . . . .
H87 H 0.289339 0.501659 -0.087447 0.084 Uiso 1 1 calc R . . . .
C88 C 0.4161(3) 0.46950(17) 0.0094(3) 0.0625(10) Uani 1 1 d . . . . .
C89 C 0.4181(3) 0.49213(16) 0.0852(3) 0.0604(9) Uani 1 1 d . . . . .
H89 H 0.370916 0.516251 0.078827 0.073 Uiso 1 1 calc R . . . .
C90 C 0.4894(3) 0.47926(17) 0.1701(3) 0.0593(9) Uani 1 1 d . . . . .
H90 H 0.490411 0.494885 0.220946 0.071 Uiso 1 1 calc R . . . .
C91 C 0.5586(2) 0.44375(15) 0.1804(2) 0.0521(8) Uani 1 1 d . . . . .
C92 C 0.5553(3) 0.42117(17) 0.1045(3) 0.0587(9) Uani 1 1 d . . . . .
H92 H 0.602237 0.396856 0.111074 0.070 Uiso 1 1 calc R . . . .
C93 C 0.4862(3) 0.43317(17) 0.0211(3) 0.0612(10) Uani 1 1 d . . . . .
H93 H 0.485452 0.416938 -0.029156 0.073 Uiso 1 1 calc R . . . .
C94 C 0.6325(3) 0.42730(14) 0.2695(2) 0.0484(7) Uani 1 1 d . . . . .
C95 C 0.6887(2) 0.46344(14) 0.3368(2) 0.0472(7) Uani 1 1 d . . . . .
C96 C 0.7581(2) 0.44659(13) 0.4174(2) 0.0458(7) Uani 1 1 d . . . . .
C97 C 0.7734(3) 0.39357(14) 0.4362(3) 0.0490(7) Uani 1 1 d . . . . .
C98 C 0.7174(3) 0.35715(15) 0.3694(3) 0.0537(8) Uani 1 1 d . . . . .
C99 C 0.6493(3) 0.37589(15) 0.2869(3) 0.0532(8) Uani 1 1 d . . . . .
H99 H 0.613469 0.351903 0.241429 0.064 Uiso 1 1 calc R . . . .
C100 C 0.8393(3) 0.37448(15) 0.5203(3) 0.0537(8) Uani 1 1 d . . . . .
H100 H 0.876041 0.398029 0.566212 0.064 Uiso 1 1 calc R . . . .
C101 C 0.8511(3) 0.32292(16) 0.5366(3) 0.0641(10) Uani 1 1 d . . . . .
H101 H 0.896547 0.311120 0.593359 0.077 Uiso 1 1 calc R . . . .
C102 C 0.7972(4) 0.28696(17) 0.4709(4) 0.0716(12) Uani 1 1 d . . . . .
H102 H 0.805649 0.251072 0.482846 0.086 Uiso 1 1 calc R . . . .
C103 C 0.7315(3) 0.30474(16) 0.3884(3) 0.0638(10) Uani 1 1 d . . . . .
H103 H 0.695160 0.280552 0.343526 0.077 Uiso 1 1 calc R . . . .
C104 C 0.7000(3) 0.53631(16) 0.2598(3) 0.0606(10) Uani 1 1 d . . . . .
H10A H 0.679050 0.513274 0.207711 0.073 Uiso 1 1 calc R . . . .
H10B H 0.668612 0.570008 0.238772 0.073 Uiso 1 1 calc R . . . .
C105 C 0.8292(4) 0.58545(19) 0.3562(4) 0.0875(17) Uani 1 1 d . . . . .
H10C H 0.810958 0.617571 0.322049 0.131 Uiso 1 1 calc GR . . . .
H10D H 0.897897 0.583804 0.390667 0.131 Uiso 1 1 calc GR . . . .
H10E H 0.801443 0.584365 0.396515 0.131 Uiso 1 1 calc GR . . . .
C106 C 0.8155(2) 0.48582(13) 0.4864(2) 0.0469(7) Uani 1 1 d . . . . .
C107 C 0.7768(2) 0.51213(14) 0.5299(2) 0.0505(8) Uani 1 1 d . . . . .
C108 C 0.8282(3) 0.54928(14) 0.5969(2) 0.0532(8) Uani 1 1 d . . . . .
C109 C 0.9205(3) 0.55888(14) 0.6164(3) 0.0584(9) Uani 1 1 d . . . . .
H109 H 0.955867 0.583408 0.660941 0.070 Uiso 1 1 calc R . . . .
C110 C 0.9639(3) 0.53308(14) 0.5715(2) 0.0545(9) Uani 1 1 d . . . . .
C111 C 0.9106(3) 0.49589(14) 0.5060(2) 0.0527(8) Uani 1 1 d . . . . .
C112 C 0.9551(3) 0.47009(16) 0.4625(3) 0.0575(9) Uani 1 1 d . . . . .
H112 H 0.921551 0.444525 0.419244 0.069 Uiso 1 1 calc R . . . .
C113 C 1.0454(3) 0.48156(18) 0.4820(3) 0.0660(10) Uani 1 1 d . . . . .
H113 H 1.074425 0.463853 0.452406 0.079 Uiso 1 1 calc R . . . .
C114 C 1.0968(3) 0.51997(18) 0.5465(3) 0.0684(12) Uani 1 1 d . . . . .
H114 H 1.159509 0.528064 0.559313 0.082 Uiso 1 1 calc R . . . .
C115 C 1.0565(3) 0.54449(16) 0.5887(3) 0.0623(11) Uani 1 1 d . . . . .
H115 H 1.091012 0.570188 0.631258 0.075 Uiso 1 1 calc R . . . .
C116 C 0.6676(3) 0.47312(18) 0.5683(3) 0.0642(10) Uani 1 1 d . . . . .
H11A H 0.716143 0.482266 0.629013 0.077 Uiso 1 1 calc R . . . .
H11B H 0.605606 0.482444 0.563239 0.077 Uiso 1 1 calc R . . . .
C117 C 0.5896(5) 0.4014(2) 0.4806(4) 0.0918(18) Uani 1 1 d . . . . .
H11C H 0.605690 0.397203 0.432163 0.138 Uiso 1 1 calc GR . . . .
H11D H 0.536451 0.425229 0.462067 0.138 Uiso 1 1 calc GR . . . .
H11E H 0.572211 0.367894 0.495086 0.138 Uiso 1 1 calc GR . . . .
C118 C 0.7884(3) 0.57664(15) 0.6477(3) 0.0600(9) Uani 1 1 d . . . . .
C119 C 0.6996(3) 0.59855(17) 0.6075(3) 0.0645(11) Uani 1 1 d . . . . .
H119 H 0.662033 0.596150 0.544951 0.077 Uiso 1 1 calc R . . . .
C120 C 0.6644(3) 0.62432(18) 0.6584(3) 0.0687(12) Uani 1 1 d . . . . .
H120 H 0.603331 0.639131 0.629774 0.082 Uiso 1 1 calc R . . . .
C121 C 0.7183(3) 0.62840(16) 0.7504(3) 0.0623(10) Uani 1 1 d . . . . .
C122 C 0.8069(3) 0.60722(18) 0.7892(3) 0.0671(11) Uani 1 1 d . . . . .
H122 H 0.845755 0.610887 0.851326 0.081 Uiso 1 1 calc R . . . .
C123 C 0.8410(3) 0.58071(17) 0.7399(3) 0.0663(11) Uani 1 1 d . . . . .
H123 H 0.901203 0.564967 0.769237 0.080 Uiso 1 1 calc R . . . .
C124 C 0.6772(3) 0.65496(17) 0.8001(3) 0.0659(11) Uani 1 1 d . . . . .
H124 H 0.611168 0.660713 0.772415 0.079 Uiso 1 1 calc R . . . .
C125 C 0.6796(4) 0.69508(17) 0.9248(3) 0.0749(13) Uani 1 1 d . . . . .
H12A H 0.612063 0.685742 0.893965 0.090 Uiso 1 1 calc R . . . .
H12B H 0.684518 0.732984 0.922242 0.090 Uiso 1 1 calc R . . . .
C126 C 0.7224(4) 0.6780(2) 1.0203(3) 0.0824(15) Uani 1 1 d . . . . .
H12C H 0.791798 0.677860 1.045719 0.099 Uiso 1 1 calc R . . . .
H12D H 0.705639 0.703132 1.054220 0.099 Uiso 1 1 calc R . . . .
O12A O 0.2707(12) 0.4587(4) 0.5017(10) 0.0813(14) Uani 0.319(7) 1 d . U P C 2
O2A O 0.0207(7) 0.5287(4) 0.2126(7) 0.0756(12) Uani 0.340(6) 1 d . . P A 2
O4A O 0.4728(9) 0.6624(8) 0.4828(8) 0.093(7) Uani 0.281(14) 1 d . . P B 2
C32A C 0.3677(17) 0.4578(7) 0.5528(14) 0.078(5) Uani 0.319(7) 1 d . U P C 2
H32C H 0.386609 0.463992 0.616258 0.094 Uiso 0.319(7) 1 calc R . P C 2
H32D H 0.398283 0.483724 0.532155 0.094 Uiso 0.319(7) 1 calc R . P C 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 C65 1.385(5) . ?
O1 C74 1.409(6) . ?
O2 C74 1.310(8) . ?
O2 C75 1.431(9) . ?
O3 C53 1.366(5) . ?
O3 C62 1.439(6) . ?
O4 C62 1.291(9) . ?
O4 C63 1.507(9) . ?
O5 C95 1.363(5) . ?
O5 C104 1.426(5) . ?
O6 C104 1.381(5) . ?
O6 C105 1.417(7) . ?
O7 C107 1.392(5) . ?
O7 C116 1.416(5) . ?
O8 C116 1.347(6) . ?
O8 C117 1.447(7) . ?
O9 C11 1.383(5) . ?
O9 C20 1.440(5) . ?
O10 C20 1.352(6) . ?
O10 C21 1.445(8) . ?
O11 C23 1.375(5) . ?
O11 C32 1.479(9) . ?
O11 C32A 1.39(2) . ?
O12 C32 1.375(11) . ?
O12 C33 1.342(9) . ?
N1 C1 1.489(6) . ?
N1 C84 1.440(7) . ?
N1 C85 1.475(6) . ?
N2 C83 1.452(7) . ?
N2 C84 1.528(9) . ?
N3 C86 1.452(6) . ?
N3 C87 1.273(8) . ?
N4 C2 1.449(6) . ?
N4 C3 1.270(6) . ?
N5 C42 1.450(7) . ?
N5 C43 1.461(8) . ?
N5 C126 1.470(7) . ?
N6 C44 1.471(6) . ?
N6 C45 1.262(8) . ?
N7 C124 1.280(6) . ?
N7 C125 1.470(7) . ?
N8 C40 1.256(7) . ?
N8 C41 1.459(7) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.521(7) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3 0.9500 . ?
C3 C4 1.469(6) . ?
C4 C5 1.384(5) . ?
C4 C9 1.395(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.393(6) . ?
C6 H6 0.9500 . ?
C6 C7 1.388(6) . ?
C7 C8 1.400(6) . ?
C7 C10 1.495(6) . ?
C8 H8 0.9500 . ?
C8 C9 1.358(7) . ?
C9 H9 0.9500 . ?
C10 C11 1.414(5) . ?
C10 C15 1.371(6) . ?
C11 C12 1.387(6) . ?
C12 C13 1.414(6) . ?
C12 C22 1.478(6) . ?
C13 C14 1.429(6) . ?
C13 C16 1.428(7) . ?
C14 C15 1.430(7) . ?
C14 C19 1.422(7) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C16 C17 1.365(8) . ?
C17 H17 0.9500 . ?
C17 C18 1.407(10) . ?
C18 H18 0.9500 . ?
C18 C19 1.344(9) . ?
C19 H19 0.9500 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.386(6) . ?
C22 C27 1.446(6) . ?
C23 C24 1.424(6) . ?
C24 C25 1.372(6) . ?
C24 C34 1.489(6) . ?
C25 H25 0.9500 . ?
C25 C26 1.410(7) . ?
C26 C27 1.395(7) . ?
C26 C31 1.411(7) . ?
C27 C28 1.398(7) . ?
C28 H28 0.9500 . ?
C28 C29 1.361(8) . ?
C29 H29 0.9500 . ?
C29 C30 1.407(10) . ?
C30 H30 0.9500 . ?
C30 C31 1.355(9) . ?
C31 H31 0.9500 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C33 H33D 0.9800 . ?
C33 H33E 0.9800 . ?
C33 H33F 0.9800 . ?
C33 O12A 1.647(16) . ?
C34 C35 1.366(7) . ?
C34 C39 1.392(6) . ?
C35 H35 0.9500 . ?
C35 C36 1.397(7) . ?
C36 H36 0.9500 . ?
C36 C37 1.389(7) . ?
C37 C38 1.358(7) . ?
C37 C40 1.470(6) . ?
C38 H38 0.9500 . ?
C38 C39 1.398(7) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.547(10) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.519(8) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 H45 0.9500 . ?
C45 C46 1.439(7) . ?
C46 C47 1.391(7) . ?
C46 C51 1.388(8) . ?
C47 H47 0.9500 . ?
C47 C48 1.390(7) . ?
C48 H48 0.9500 . ?
C48 C49 1.375(7) . ?
C49 C50 1.364(7) . ?
C49 C52 1.500(6) . ?
C50 H50 0.9500 . ?
C50 C51 1.408(7) . ?
C51 H51 0.9500 . ?
C52 C53 1.401(6) . ?
C52 C57 1.395(6) . ?
C53 C54 1.400(6) . ?
C54 C55 1.446(6) . ?
C54 C64 1.462(7) . ?
C55 C56 1.405(7) . ?
C55 C61 1.409(6) . ?
C56 C57 1.397(6) . ?
C56 C58 1.429(7) . ?
C57 H57 0.9500 . ?
C58 H58 0.9500 . ?
C58 C59 1.366(7) . ?
C59 H59 0.9500 . ?
C59 C60 1.416(8) . ?
C60 H60 0.9500 . ?
C60 C61 1.369(7) . ?
C61 H61 0.9500 . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C62 H62C 0.9900 . ?
C62 H62D 0.9900 . ?
C62 O4A 1.324(16) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C63 H63D 0.9800 . ?
C63 H63E 0.9800 . ?
C63 H63F 0.9800 . ?
C63 O4A 1.475(15) . ?
C64 C65 1.377(6) . ?
C64 C69 1.441(6) . ?
C65 C66 1.444(7) . ?
C66 C67 1.363(7) . ?
C66 C76 1.490(6) . ?
C67 H67 0.9500 . ?
C67 C68 1.409(7) . ?
C68 C69 1.416(7) . ?
C68 C73 1.447(8) . ?
C69 C70 1.425(6) . ?
C70 H70 0.9500 . ?
C70 C71 1.375(7) . ?
C71 H71 0.9500 . ?
C71 C72 1.403(9) . ?
C72 H72 0.9500 . ?
C72 C73 1.328(9) . ?
C73 H73 0.9500 . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C74 H74C 0.9900 . ?
C74 H74D 0.9900 . ?
C74 O2A 1.206(12) . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C75 H75D 0.9800 . ?
C75 H75E 0.9800 . ?
C75 H75F 0.9800 . ?
C75 O2A 1.649(13) . ?
C76 C77 1.394(7) . ?
C76 C81 1.418(7) . ?
C77 H77 0.9500 . ?
C77 C78 1.362(8) . ?
C78 H78 0.9500 . ?
C78 C79 1.408(8) . ?
C79 C80 1.396(6) . ?
C79 C82 1.468(7) . ?
C80 H80 0.9500 . ?
C80 C81 1.392(7) . ?
C81 H81 0.9500 . ?
C82 H82 0.9500 . ?
C82 C83 1.254(7) . ?
C83 H83 0.9500 . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C85 C86 1.512(6) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C87 H87 0.9500 . ?
C87 C88 1.466(6) . ?
C88 C89 1.406(7) . ?
C88 C93 1.410(7) . ?
C89 H89 0.9500 . ?
C89 C90 1.404(6) . ?
C90 H90 0.9500 . ?
C90 C91 1.391(6) . ?
C91 C92 1.398(6) . ?
C91 C94 1.488(5) . ?
C92 H92 0.9500 . ?
C92 C93 1.370(6) . ?
C93 H93 0.9500 . ?
C94 C95 1.429(5) . ?
C94 C99 1.367(6) . ?
C95 C96 1.376(5) . ?
C96 C97 1.409(5) . ?
C96 C106 1.502(5) . ?
C97 C98 1.430(5) . ?
C97 C100 1.415(5) . ?
C98 C99 1.404(6) . ?
C98 C103 1.393(6) . ?
C99 H99 0.9500 . ?
C100 H100 0.9500 . ?
C100 C101 1.362(6) . ?
C101 H101 0.9500 . ?
C101 C102 1.403(7) . ?
C102 H102 0.9500 . ?
C102 C103 1.385(7) . ?
C103 H103 0.9500 . ?
C104 H10A 0.9900 . ?
C104 H10B 0.9900 . ?
C105 H10C 0.9800 . ?
C105 H10D 0.9800 . ?
C105 H10E 0.9800 . ?
C106 C107 1.354(6) . ?
C106 C111 1.428(5) . ?
C107 C108 1.427(5) . ?
C108 C109 1.383(6) . ?
C108 C118 1.478(6) . ?
C109 H109 0.9500 . ?
C109 C110 1.420(7) . ?
C110 C111 1.421(5) . ?
C110 C115 1.409(6) . ?
C111 C112 1.417(6) . ?
C112 H112 0.9500 . ?
C112 C113 1.364(6) . ?
C113 H113 0.9500 . ?
C113 C114 1.427(7) . ?
C114 H114 0.9500 . ?
C114 C115 1.335(8) . ?
C115 H115 0.9500 . ?
C116 H11A 0.9900 . ?
C116 H11B 0.9900 . ?
C117 H11C 0.9800 . ?
C117 H11D 0.9800 . ?
C117 H11E 0.9800 . ?
C118 C119 1.385(6) . ?
C118 C123 1.397(6) . ?
C119 H119 0.9500 . ?
C119 C120 1.407(7) . ?
C120 H120 0.9500 . ?
C120 C121 1.398(6) . ?
C121 C122 1.375(7) . ?
C121 C124 1.468(7) . ?
C122 H122 0.9500 . ?
C122 C123 1.382(7) . ?
C123 H123 0.9500 . ?
C124 H124 0.9500 . ?
C125 H12A 0.9900 . ?
C125 H12B 0.9900 . ?
C125 C126 1.507(8) . ?
C126 H12C 0.9900 . ?
C126 H12D 0.9900 . ?
O12A C32A 1.39(3) . ?
C32A H32C 0.9900 . ?
C32A H32D 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
C65 O1 C74 113.5(4) . . ?
C74 O2 C75 114.9(6) . . ?
C53 O3 C62 115.7(4) . . ?
C62 O4 C63 113.6(6) . . ?
C95 O5 C104 115.4(3) . . ?
C104 O6 C105 113.0(4) . . ?
C107 O7 C116 115.2(3) . . ?
C116 O8 C117 114.5(4) . . ?
C11 O9 C20 116.9(3) . . ?
C20 O10 C21 112.3(5) . . ?
C23 O11 C32 110.4(5) . . ?
C23 O11 C32A 131.0(9) . . ?
C33 O12 C32 113.5(6) . . ?
C84 N1 C1 112.6(4) . . ?
C84 N1 C85 111.9(4) . . ?
C85 N1 C1 110.5(4) . . ?
C83 N2 C84 109.4(5) . . ?
C87 N3 C86 118.7(5) . . ?
C3 N4 C2 118.9(4) . . ?
C42 N5 C43 111.1(4) . . ?
C42 N5 C126 113.9(5) . . ?
C43 N5 C126 112.4(4) . . ?
C45 N6 C44 120.2(5) . . ?
C124 N7 C125 117.4(4) . . ?
C40 N8 C41 118.8(5) . . ?
N1 C1 H1A 109.1 . . ?
N1 C1 H1B 109.1 . . ?
N1 C1 C2 112.3(4) . . ?
H1A C1 H1B 107.9 . . ?
C2 C1 H1A 109.1 . . ?
C2 C1 H1B 109.1 . . ?
N4 C2 C1 109.9(5) . . ?
N4 C2 H2A 109.7 . . ?
N4 C2 H2B 109.7 . . ?
C1 C2 H2A 109.7 . . ?
C1 C2 H2B 109.7 . . ?
H2A C2 H2B 108.2 . . ?
N4 C3 H3 118.0 . . ?
N4 C3 C4 124.0(4) . . ?
C4 C3 H3 118.0 . . ?
C5 C4 C3 121.1(4) . . ?
C5 C4 C9 118.4(4) . . ?
C9 C4 C3 120.6(3) . . ?
C4 C5 H5 119.9 . . ?
C4 C5 C6 120.2(4) . . ?
C6 C5 H5 119.9 . . ?
C5 C6 H6 119.2 . . ?
C7 C6 C5 121.6(3) . . ?
C7 C6 H6 119.2 . . ?
C6 C7 C8 116.9(4) . . ?
C6 C7 C10 123.7(3) . . ?
C8 C7 C10 119.4(4) . . ?
C7 C8 H8 119.1 . . ?
C9 C8 C7 121.9(4) . . ?
C9 C8 H8 119.1 . . ?
C4 C9 H9 119.5 . . ?
C8 C9 C4 121.0(4) . . ?
C8 C9 H9 119.5 . . ?
C11 C10 C7 124.1(4) . . ?
C15 C10 C7 117.1(4) . . ?
C15 C10 C11 118.8(4) . . ?
O9 C11 C10 119.0(4) . . ?
O9 C11 C12 119.6(3) . . ?
C12 C11 C10 121.4(4) . . ?
C11 C12 C13 120.1(4) . . ?
C11 C12 C22 121.4(4) . . ?
C13 C12 C22 118.5(4) . . ?
C12 C13 C14 119.4(4) . . ?
C12 C13 C16 123.0(4) . . ?
C16 C13 C14 117.6(4) . . ?
C13 C14 C15 118.2(4) . . ?
C19 C14 C13 119.0(5) . . ?
C19 C14 C15 122.8(4) . . ?
C10 C15 C14 122.0(4) . . ?
C10 C15 H15 119.0 . . ?
C14 C15 H15 119.0 . . ?
C13 C16 H16 119.3 . . ?
C17 C16 C13 121.4(5) . . ?
C17 C16 H16 119.3 . . ?
C16 C17 H17 120.3 . . ?
C16 C17 C18 119.4(6) . . ?
C18 C17 H17 120.3 . . ?
C17 C18 H18 119.3 . . ?
C19 C18 C17 121.5(5) . . ?
C19 C18 H18 119.3 . . ?
C14 C19 H19 119.6 . . ?
C18 C19 C14 120.7(5) . . ?
C18 C19 H19 119.6 . . ?
O9 C20 H20A 109.0 . . ?
O9 C20 H20B 109.0 . . ?
O10 C20 O9 112.8(4) . . ?
O10 C20 H20A 109.0 . . ?
O10 C20 H20B 109.0 . . ?
H20A C20 H20B 107.8 . . ?
O10 C21 H21A 109.5 . . ?
O10 C21 H21B 109.5 . . ?
O10 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C12 121.9(4) . . ?
C23 C22 C27 118.0(4) . . ?
C27 C22 C12 119.9(4) . . ?
O11 C23 C22 117.6(4) . . ?
O11 C23 C24 119.2(3) . . ?
C22 C23 C24 123.2(4) . . ?
C23 C24 C34 123.1(4) . . ?
C25 C24 C23 117.3(4) . . ?
C25 C24 C34 119.6(4) . . ?
C24 C25 H25 119.0 . . ?
C24 C25 C26 121.9(4) . . ?
C26 C25 H25 119.0 . . ?
C25 C26 C31 121.0(4) . . ?
C27 C26 C25 120.6(4) . . ?
C27 C26 C31 118.4(4) . . ?
C26 C27 C22 118.9(4) . . ?
C26 C27 C28 119.6(4) . . ?
C28 C27 C22 121.5(4) . . ?
C27 C28 H28 119.3 . . ?
C29 C28 C27 121.3(5) . . ?
C29 C28 H28 119.3 . . ?
C28 C29 H29 120.4 . . ?
C28 C29 C30 119.3(5) . . ?
C30 C29 H29 120.4 . . ?
C29 C30 H30 119.9 . . ?
C31 C30 C29 120.3(5) . . ?
C31 C30 H30 119.9 . . ?
C26 C31 H31 119.4 . . ?
C30 C31 C26 121.2(5) . . ?
C30 C31 H31 119.4 . . ?
O11 C32 H32A 109.9 . . ?
O11 C32 H32B 109.9 . . ?
O12 C32 O11 109.0(7) . . ?
O12 C32 H32A 109.9 . . ?
O12 C32 H32B 109.9 . . ?
H32A C32 H32B 108.3 . . ?
O12 C33 H33A 109.5 . . ?
O12 C33 H33B 109.5 . . ?
O12 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
H33D C33 H33E 109.5 . . ?
H33D C33 H33F 109.5 . . ?
H33E C33 H33F 109.5 . . ?
O12A C33 H33D 109.5 . . ?
O12A C33 H33E 109.5 . . ?
O12A C33 H33F 109.5 . . ?
C35 C34 C24 122.7(4) . . ?
C35 C34 C39 117.1(4) . . ?
C39 C34 C24 120.2(4) . . ?
C34 C35 H35 119.3 . . ?
C34 C35 C36 121.4(5) . . ?
C36 C35 H35 119.3 . . ?
C35 C36 H36 119.4 . . ?
C37 C36 C35 121.2(5) . . ?
C37 C36 H36 119.4 . . ?
C36 C37 C40 119.5(5) . . ?
C38 C37 C36 117.3(4) . . ?
C38 C37 C40 123.0(4) . . ?
C37 C38 H38 119.2 . . ?
C37 C38 C39 121.6(4) . . ?
C39 C38 H38 119.2 . . ?
C34 C39 C38 121.2(5) . . ?
C34 C39 H39 119.4 . . ?
C38 C39 H39 119.4 . . ?
N8 C40 C37 123.1(5) . . ?
N8 C40 H40 118.5 . . ?
C37 C40 H40 118.5 . . ?
N8 C41 H41A 109.8 . . ?
N8 C41 H41B 109.8 . . ?
N8 C41 C42 109.4(5) . . ?
H41A C41 H41B 108.2 . . ?
C42 C41 H41A 109.8 . . ?
C42 C41 H41B 109.8 . . ?
N5 C42 C41 112.1(4) . . ?
N5 C42 H42A 109.2 . . ?
N5 C42 H42B 109.2 . . ?
C41 C42 H42A 109.2 . . ?
C41 C42 H42B 109.2 . . ?
H42A C42 H42B 107.9 . . ?
N5 C43 H43A 109.7 . . ?
N5 C43 H43B 109.7 . . ?
N5 C43 C44 109.8(5) . . ?
H43A C43 H43B 108.2 . . ?
C44 C43 H43A 109.7 . . ?
C44 C43 H43B 109.7 . . ?
N6 C44 C43 107.9(4) . . ?
N6 C44 H44A 110.1 . . ?
N6 C44 H44B 110.1 . . ?
C43 C44 H44A 110.1 . . ?
C43 C44 H44B 110.1 . . ?
H44A C44 H44B 108.4 . . ?
N6 C45 H45 118.2 . . ?
N6 C45 C46 123.5(5) . . ?
C46 C45 H45 118.2 . . ?
C47 C46 C45 120.9(5) . . ?
C51 C46 C45 121.7(5) . . ?
C51 C46 C47 117.4(4) . . ?
C46 C47 H47 119.6 . . ?
C48 C47 C46 120.9(5) . . ?
C48 C47 H47 119.6 . . ?
C47 C48 H48 119.6 . . ?
C49 C48 C47 120.9(5) . . ?
C49 C48 H48 119.6 . . ?
C48 C49 C52 118.0(4) . . ?
C50 C49 C48 119.5(4) . . ?
C50 C49 C52 122.5(4) . . ?
C49 C50 H50 120.0 . . ?
C49 C50 C51 120.0(5) . . ?
C51 C50 H50 120.0 . . ?
C46 C51 C50 121.3(5) . . ?
C46 C51 H51 119.4 . . ?
C50 C51 H51 119.4 . . ?
C53 C52 C49 123.7(4) . . ?
C57 C52 C49 117.8(4) . . ?
C57 C52 C53 118.4(4) . . ?
O3 C53 C52 120.1(3) . . ?
O3 C53 C54 117.4(4) . . ?
C54 C53 C52 122.5(4) . . ?
C53 C54 C55 117.7(4) . . ?
C53 C54 C64 121.6(4) . . ?
C55 C54 C64 120.7(4) . . ?
C56 C55 C54 120.0(4) . . ?
C56 C55 C61 119.2(4) . . ?
C61 C55 C54 120.8(4) . . ?
C55 C56 C58 118.9(4) . . ?
C57 C56 C55 119.6(4) . . ?
C57 C56 C58 121.4(4) . . ?
C52 C57 C56 121.8(4) . . ?
C52 C57 H57 119.1 . . ?
C56 C57 H57 119.1 . . ?
C56 C58 H58 119.4 . . ?
C59 C58 C56 121.2(5) . . ?
C59 C58 H58 119.4 . . ?
C58 C59 H59 120.5 . . ?
C58 C59 C60 119.0(4) . . ?
C60 C59 H59 120.5 . . ?
C59 C60 H60 119.5 . . ?
C61 C60 C59 120.9(4) . . ?
C61 C60 H60 119.5 . . ?
C55 C61 H61 119.7 . . ?
C60 C61 C55 120.7(5) . . ?
C60 C61 H61 119.7 . . ?
O3 C62 H62A 108.6 . . ?
O3 C62 H62B 108.6 . . ?
O3 C62 H62C 107.3 . . ?
O3 C62 H62D 107.3 . . ?
O4 C62 O3 114.9(5) . . ?
O4 C62 H62A 108.6 . . ?
O4 C62 H62B 108.6 . . ?
H62A C62 H62B 107.5 . . ?
H62C C62 H62D 106.9 . . ?
O4A C62 O3 120.3(8) . . ?
O4A C62 H62C 107.3 . . ?
O4A C62 H62D 107.3 . . ?
O4 C63 H63A 109.5 . . ?
O4 C63 H63B 109.5 . . ?
O4 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
H63D C63 H63E 109.5 . . ?
H63D C63 H63F 109.5 . . ?
H63E C63 H63F 109.5 . . ?
O4A C63 H63D 109.5 . . ?
O4A C63 H63E 109.5 . . ?
O4A C63 H63F 109.5 . . ?
C65 C64 C54 121.1(4) . . ?
C65 C64 C69 118.6(4) . . ?
C69 C64 C54 120.3(4) . . ?
O1 C65 C66 118.7(4) . . ?
C64 C65 O1 119.0(4) . . ?
C64 C65 C66 122.4(4) . . ?
C65 C66 C76 122.2(4) . . ?
C67 C66 C65 117.8(4) . . ?
C67 C66 C76 119.9(4) . . ?
C66 C67 H67 118.9 . . ?
C66 C67 C68 122.2(5) . . ?
C68 C67 H67 118.9 . . ?
C67 C68 C69 119.8(4) . . ?
C67 C68 C73 121.7(5) . . ?
C69 C68 C73 118.5(5) . . ?
C68 C69 C64 119.1(4) . . ?
C68 C69 C70 119.1(4) . . ?
C70 C69 C64 121.8(4) . . ?
C69 C70 H70 120.3 . . ?
C71 C70 C69 119.4(5) . . ?
C71 C70 H70 120.3 . . ?
C70 C71 H71 119.3 . . ?
C70 C71 C72 121.3(5) . . ?
C72 C71 H71 119.3 . . ?
C71 C72 H72 119.6 . . ?
C73 C72 C71 120.9(6) . . ?
C73 C72 H72 119.6 . . ?
C68 C73 H73 119.6 . . ?
C72 C73 C68 120.8(5) . . ?
C72 C73 H73 119.6 . . ?
O1 C74 H74A 109.2 . . ?
O1 C74 H74B 109.2 . . ?
O1 C74 H74C 106.1 . . ?
O1 C74 H74D 106.1 . . ?
O2 C74 O1 112.2(5) . . ?
O2 C74 H74A 109.2 . . ?
O2 C74 H74B 109.2 . . ?
H74A C74 H74B 107.9 . . ?
H74C C74 H74D 106.3 . . ?
O2A C74 O1 124.9(7) . . ?
O2A C74 H74C 106.1 . . ?
O2A C74 H74D 106.1 . . ?
O2 C75 H75A 109.5 . . ?
O2 C75 H75B 109.5 . . ?
O2 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
H75D C75 H75E 109.5 . . ?
H75D C75 H75F 109.5 . . ?
H75E C75 H75F 109.5 . . ?
O2A C75 H75D 109.5 . . ?
O2A C75 H75E 109.5 . . ?
O2A C75 H75F 109.5 . . ?
C77 C76 C66 119.4(4) . . ?
C77 C76 C81 117.8(4) . . ?
C81 C76 C66 122.7(4) . . ?
C76 C77 H77 119.0 . . ?
C78 C77 C76 122.0(5) . . ?
C78 C77 H77 119.0 . . ?
C77 C78 H78 119.7 . . ?
C77 C78 C79 120.6(4) . . ?
C79 C78 H78 119.7 . . ?
C78 C79 C82 122.1(4) . . ?
C80 C79 C78 118.6(4) . . ?
C80 C79 C82 119.3(5) . . ?
C79 C80 H80 119.7 . . ?
C81 C80 C79 120.6(5) . . ?
C81 C80 H80 119.7 . . ?
C76 C81 H81 119.8 . . ?
C80 C81 C76 120.3(4) . . ?
C80 C81 H81 119.8 . . ?
C79 C82 H82 119.1 . . ?
C83 C82 C79 121.8(5) . . ?
C83 C82 H82 119.1 . . ?
N2 C83 H83 120.3 . . ?
C82 C83 N2 119.4(5) . . ?
C82 C83 H83 120.3 . . ?
N1 C84 N2 112.6(4) . . ?
N1 C84 H84A 109.1 . . ?
N1 C84 H84B 109.1 . . ?
N2 C84 H84A 109.1 . . ?
N2 C84 H84B 109.1 . . ?
H84A C84 H84B 107.8 . . ?
N1 C85 H85A 109.3 . . ?
N1 C85 H85B 109.3 . . ?
N1 C85 C86 111.4(4) . . ?
H85A C85 H85B 108.0 . . ?
C86 C85 H85A 109.3 . . ?
C86 C85 H85B 109.3 . . ?
N3 C86 C85 107.9(4) . . ?
N3 C86 H86A 110.1 . . ?
N3 C86 H86B 110.1 . . ?
C85 C86 H86A 110.1 . . ?
C85 C86 H86B 110.1 . . ?
H86A C86 H86B 108.4 . . ?
N3 C87 H87 119.6 . . ?
N3 C87 C88 120.8(5) . . ?
C88 C87 H87 119.6 . . ?
C89 C88 C87 121.7(4) . . ?
C89 C88 C93 118.5(4) . . ?
C93 C88 C87 119.8(4) . . ?
C88 C89 H89 119.8 . . ?
C90 C89 C88 120.3(4) . . ?
C90 C89 H89 119.8 . . ?
C89 C90 H90 119.8 . . ?
C91 C90 C89 120.4(4) . . ?
C91 C90 H90 119.8 . . ?
C90 C91 C92 118.7(4) . . ?
C90 C91 C94 121.9(4) . . ?
C92 C91 C94 119.4(4) . . ?
C91 C92 H92 119.1 . . ?
C93 C92 C91 121.8(4) . . ?
C93 C92 H92 119.1 . . ?
C88 C93 H93 119.8 . . ?
C92 C93 C88 120.3(4) . . ?
C92 C93 H93 119.8 . . ?
C95 C94 C91 122.3(3) . . ?
C99 C94 C91 119.0(3) . . ?
C99 C94 C95 118.7(3) . . ?
O5 C95 C94 119.6(3) . . ?
O5 C95 C96 120.0(3) . . ?
C96 C95 C94 120.4(3) . . ?
C95 C96 C97 120.8(3) . . ?
C95 C96 C106 118.7(3) . . ?
C97 C96 C106 120.5(3) . . ?
C96 C97 C98 119.2(3) . . ?
C96 C97 C100 122.8(3) . . ?
C100 C97 C98 118.0(3) . . ?
C99 C98 C97 118.3(3) . . ?
C103 C98 C97 119.2(4) . . ?
C103 C98 C99 122.5(4) . . ?
C94 C99 C98 122.5(3) . . ?
C94 C99 H99 118.7 . . ?
C98 C99 H99 118.7 . . ?
C97 C100 H100 119.4 . . ?
C101 C100 C97 121.2(4) . . ?
C101 C100 H100 119.4 . . ?
C100 C101 H101 119.5 . . ?
C100 C101 C102 121.1(4) . . ?
C102 C101 H101 119.5 . . ?
C101 C102 H102 120.6 . . ?
C103 C102 C101 118.8(4) . . ?
C103 C102 H102 120.6 . . ?
C98 C103 H103 119.1 . . ?
C102 C103 C98 121.7(4) . . ?
C102 C103 H103 119.1 . . ?
O5 C104 H10A 109.2 . . ?
O5 C104 H10B 109.2 . . ?
O6 C104 O5 112.1(3) . . ?
O6 C104 H10A 109.2 . . ?
O6 C104 H10B 109.2 . . ?
H10A C104 H10B 107.9 . . ?
O6 C105 H10C 109.5 . . ?
O6 C105 H10D 109.5 . . ?
O6 C105 H10E 109.5 . . ?
H10C C105 H10D 109.5 . . ?
H10C C105 H10E 109.5 . . ?
H10D C105 H10E 109.5 . . ?
C107 C106 C96 120.0(3) . . ?
C107 C106 C111 119.7(3) . . ?
C111 C106 C96 120.3(3) . . ?
O7 C107 C108 119.2(4) . . ?
C106 C107 O7 118.3(3) . . ?
C106 C107 C108 122.5(3) . . ?
C107 C108 C118 123.2(4) . . ?
C109 C108 C107 117.9(4) . . ?
C109 C108 C118 118.9(3) . . ?
C108 C109 H109 119.1 . . ?
C108 C109 C110 121.9(3) . . ?
C110 C109 H109 119.1 . . ?
C109 C110 C111 118.4(4) . . ?
C115 C110 C109 121.8(4) . . ?
C115 C110 C111 119.7(4) . . ?
C110 C111 C106 119.6(4) . . ?
C112 C111 C106 122.6(3) . . ?
C112 C111 C110 117.8(4) . . ?
C111 C112 H112 119.6 . . ?
C113 C112 C111 120.7(4) . . ?
C113 C112 H112 119.6 . . ?
C112 C113 H113 119.8 . . ?
C112 C113 C114 120.4(5) . . ?
C114 C113 H113 119.8 . . ?
C113 C114 H114 120.1 . . ?
C115 C114 C113 119.8(4) . . ?
C115 C114 H114 120.1 . . ?
C110 C115 H115 119.3 . . ?
C114 C115 C110 121.4(4) . . ?
C114 C115 H115 119.3 . . ?
O7 C116 H11A 108.6 . . ?
O7 C116 H11B 108.6 . . ?
O8 C116 O7 114.8(4) . . ?
O8 C116 H11A 108.6 . . ?
O8 C116 H11B 108.6 . . ?
H11A C116 H11B 107.6 . . ?
O8 C117 H11C 109.5 . . ?
O8 C117 H11D 109.5 . . ?
O8 C117 H11E 109.5 . . ?
H11C C117 H11D 109.5 . . ?
H11C C117 H11E 109.5 . . ?
H11D C117 H11E 109.5 . . ?
C119 C118 C108 122.4(4) . . ?
C119 C118 C123 117.8(4) . . ?
C123 C118 C108 119.7(4) . . ?
C118 C119 H119 119.7 . . ?
C118 C119 C120 120.6(4) . . ?
C120 C119 H119 119.7 . . ?
C119 C120 H120 119.6 . . ?
C121 C120 C119 120.8(4) . . ?
C121 C120 H120 119.6 . . ?
C120 C121 C124 118.3(4) . . ?
C122 C121 C120 117.9(4) . . ?
C122 C121 C124 123.8(4) . . ?
C121 C122 H122 119.2 . . ?
C121 C122 C123 121.6(4) . . ?
C123 C122 H122 119.2 . . ?
C118 C123 H123 119.4 . . ?
C122 C123 C118 121.2(4) . . ?
C122 C123 H123 119.4 . . ?
N7 C124 C121 121.6(4) . . ?
N7 C124 H124 119.2 . . ?
C121 C124 H124 119.2 . . ?
N7 C125 H12A 109.5 . . ?
N7 C125 H12B 109.5 . . ?
N7 C125 C126 110.5(5) . . ?
H12A C125 H12B 108.1 . . ?
C126 C125 H12A 109.5 . . ?
C126 C125 H12B 109.5 . . ?
N5 C126 C125 112.8(4) . . ?
N5 C126 H12C 109.0 . . ?
N5 C126 H12D 109.0 . . ?
C125 C126 H12C 109.0 . . ?
C125 C126 H12D 109.0 . . ?
H12C C126 H12D 107.8 . . ?
C32A O12A C33 103.3(12) . . ?
C74 O2A C75 107.1(8) . . ?
C62 O4A C63 113.7(11) . . ?
O11 C32A H32C 111.4 . . ?
O11 C32A H32D 111.4 . . ?
O12A C32A O11 101.9(14) . . ?
O12A C32A H32C 111.4 . . ?
O12A C32A H32D 111.4 . . ?
H32C C32A H32D 109.2 . . ?

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 C65 C66 C67 -176.7(4) . . . . ?
O1 C65 C66 C76 6.7(6) . . . . ?
O1 C74 O2A C75 56.6(11) . . . . ?
O3 C53 C54 C55 179.8(3) . . . . ?
O3 C53 C54 C64 -0.2(5) . . . . ?
O3 C62 O4A C63 64.5(16) . . . . ?
O5 C95 C96 C97 177.3(3) . . . . ?
O5 C95 C96 C106 -0.8(5) . . . . ?
O7 C107 C108 C109 -177.8(3) . . . . ?
O7 C107 C108 C118 3.9(6) . . . . ?
O9 C11 C12 C13 179.3(3) . . . . ?
O9 C11 C12 C22 1.2(5) . . . . ?
O11 C23 C24 C25 179.6(4) . . . . ?
O11 C23 C24 C34 1.6(6) . . . . ?
N1 C1 C2 N4 78.3(5) . . . . ?
N1 C85 C86 N3 75.4(6) . . . . ?
N3 C87 C88 C89 172.2(4) . . . . ?
N3 C87 C88 C93 -9.9(6) . . . . ?
N4 C3 C4 C5 174.6(4) . . . . ?
N4 C3 C4 C9 -5.0(6) . . . . ?
N5 C43 C44 N6 -82.1(6) . . . . ?
N6 C45 C46 C47 14.3(8) . . . . ?
N6 C45 C46 C51 -166.5(5) . . . . ?
N7 C125 C126 N5 -78.6(6) . . . . ?
N8 C41 C42 N5 -76.0(6) . . . . ?
C1 N1 C84 N2 84.7(5) . . . . ?
C1 N1 C85 C86 -148.1(4) . . . . ?
C2 N4 C3 C4 -179.9(4) . . . . ?
C3 N4 C2 C1 -121.1(5) . . . . ?
C3 C4 C5 C6 179.5(4) . . . . ?
C3 C4 C9 C8 179.8(4) . . . . ?
C4 C5 C6 C7 0.9(6) . . . . ?
C5 C4 C9 C8 0.3(6) . . . . ?
C5 C6 C7 C8 -0.2(6) . . . . ?
C5 C6 C7 C10 -178.6(4) . . . . ?
C6 C7 C8 C9 -0.6(6) . . . . ?
C6 C7 C10 C11 -44.4(5) . . . . ?
C6 C7 C10 C15 136.0(4) . . . . ?
C7 C8 C9 C4 0.5(7) . . . . ?
C7 C10 C11 O9 2.1(5) . . . . ?
C7 C10 C11 C12 -177.6(3) . . . . ?
C7 C10 C15 C14 176.4(4) . . . . ?
C8 C7 C10 C11 137.2(4) . . . . ?
C8 C7 C10 C15 -42.4(5) . . . . ?
C9 C4 C5 C6 -1.0(6) . . . . ?
C10 C7 C8 C9 178.0(4) . . . . ?
C10 C11 C12 C13 -1.0(6) . . . . ?
C10 C11 C12 C22 -179.0(4) . . . . ?
C11 O9 C20 O10 96.0(5) . . . . ?
C11 C10 C15 C14 -3.3(6) . . . . ?
C11 C12 C13 C14 1.2(6) . . . . ?
C11 C12 C13 C16 179.8(4) . . . . ?
C11 C12 C22 C23 75.5(5) . . . . ?
C11 C12 C22 C27 -108.9(5) . . . . ?
C12 C13 C14 C15 -2.4(6) . . . . ?
C12 C13 C14 C19 177.6(4) . . . . ?
C12 C13 C16 C17 -173.5(5) . . . . ?
C12 C22 C23 O11 -5.4(6) . . . . ?
C12 C22 C23 C24 174.2(4) . . . . ?
C12 C22 C27 C26 -173.7(4) . . . . ?
C12 C22 C27 C28 6.2(7) . . . . ?
C13 C12 C22 C23 -102.6(5) . . . . ?
C13 C12 C22 C27 73.0(5) . . . . ?
C13 C14 C15 C10 3.5(7) . . . . ?
C13 C14 C19 C18 -1.5(8) . . . . ?
C13 C16 C17 C18 -6.5(10) . . . . ?
C14 C13 C16 C17 5.1(8) . . . . ?
C15 C10 C11 O9 -178.3(4) . . . . ?
C15 C10 C11 C12 2.0(6) . . . . ?
C15 C14 C19 C18 178.6(6) . . . . ?
C16 C13 C14 C15 178.9(4) . . . . ?
C16 C13 C14 C19 -1.0(7) . . . . ?
C16 C17 C18 C19 4.0(11) . . . . ?
C17 C18 C19 C14 0.1(10) . . . . ?
C19 C14 C15 C10 -176.5(5) . . . . ?
C20 O9 C11 C10 -105.7(4) . . . . ?
C20 O9 C11 C12 74.1(4) . . . . ?
C21 O10 C20 O9 75.4(6) . . . . ?
C22 C12 C13 C14 179.4(4) . . . . ?
C22 C12 C13 C16 -2.1(6) . . . . ?
C22 C23 C24 C25 -0.1(6) . . . . ?
C22 C23 C24 C34 -178.1(4) . . . . ?
C22 C27 C28 C29 -179.3(5) . . . . ?
C23 O11 C32 O12 -168.2(6) . . . . ?
C23 O11 C32A O12A -86.8(15) . . . . ?
C23 C22 C27 C26 2.0(6) . . . . ?
C23 C22 C27 C28 -178.1(4) . . . . ?
C23 C24 C25 C26 1.1(7) . . . . ?
C23 C24 C34 C35 -42.5(7) . . . . ?
C23 C24 C34 C39 139.3(5) . . . . ?
C24 C25 C26 C27 -0.5(7) . . . . ?
C24 C25 C26 C31 178.5(5) . . . . ?
C24 C34 C35 C36 -176.5(6) . . . . ?
C24 C34 C39 C38 176.1(5) . . . . ?
C25 C24 C34 C35 139.5(5) . . . . ?
C25 C24 C34 C39 -38.7(6) . . . . ?
C25 C26 C27 C22 -1.1(7) . . . . ?
C25 C26 C27 C28 179.0(5) . . . . ?
C25 C26 C31 C30 -178.9(7) . . . . ?
C26 C27 C28 C29 0.6(8) . . . . ?
C27 C22 C23 O11 178.9(4) . . . . ?
C27 C22 C23 C24 -1.5(6) . . . . ?
C27 C26 C31 C30 0.1(10) . . . . ?
C27 C28 C29 C30 -1.2(10) . . . . ?
C28 C29 C30 C31 1.3(12) . . . . ?
C29 C30 C31 C26 -0.8(12) . . . . ?
C31 C26 C27 C22 179.9(5) . . . . ?
C31 C26 C27 C28 -0.1(7) . . . . ?
C32 O11 C23 C22 91.7(5) . . . . ?
C32 O11 C23 C24 -87.9(6) . . . . ?
C33 O12 C32 O11 71.7(9) . . . . ?
C33 O12A C32A O11 -83.2(12) . . . . ?
C34 C24 C25 C26 179.2(4) . . . . ?
C34 C35 C36 C37 1.6(11) . . . . ?
C35 C34 C39 C38 -2.2(8) . . . . ?
C35 C36 C37 C38 -4.6(10) . . . . ?
C35 C36 C37 C40 -179.9(6) . . . . ?
C36 C37 C38 C39 4.2(8) . . . . ?
C36 C37 C40 N8 -168.2(6) . . . . ?
C37 C38 C39 C34 -0.8(8) . . . . ?
C38 C37 C40 N8 16.7(9) . . . . ?
C39 C34 C35 C36 1.8(9) . . . . ?
C40 N8 C41 C42 129.2(6) . . . . ?
C40 C37 C38 C39 179.3(5) . . . . ?
C41 N8 C40 C37 177.7(5) . . . . ?
C42 N5 C43 C44 -84.0(5) . . . . ?
C42 N5 C126 C125 128.4(5) . . . . ?
C43 N5 C42 C41 143.2(5) . . . . ?
C43 N5 C126 C125 -104.0(5) . . . . ?
C44 N6 C45 C46 -176.7(5) . . . . ?
C45 N6 C44 C43 104.6(6) . . . . ?
C45 C46 C47 C48 -176.5(5) . . . . ?
C45 C46 C51 C50 178.2(5) . . . . ?
C46 C47 C48 C49 -3.7(9) . . . . ?
C47 C46 C51 C50 -2.6(8) . . . . ?
C47 C48 C49 C50 1.1(8) . . . . ?
C47 C48 C49 C52 -179.0(5) . . . . ?
C48 C49 C50 C51 0.7(8) . . . . ?
C48 C49 C52 C53 133.7(5) . . . . ?
C48 C49 C52 C57 -42.6(6) . . . . ?
C49 C50 C51 C46 0.1(8) . . . . ?
C49 C52 C53 O3 6.0(5) . . . . ?
C49 C52 C53 C54 -175.8(3) . . . . ?
C49 C52 C57 C56 174.8(3) . . . . ?
C50 C49 C52 C53 -46.4(6) . . . . ?
C50 C49 C52 C57 137.3(5) . . . . ?
C51 C46 C47 C48 4.3(8) . . . . ?
C52 C49 C50 C51 -179.2(4) . . . . ?
C52 C53 C54 C55 1.5(5) . . . . ?
C52 C53 C54 C64 -178.5(3) . . . . ?
C53 O3 C62 O4 -82.3(6) . . . . ?
C53 O3 C62 O4A -149.7(10) . . . . ?
C53 C52 C57 C56 -1.7(6) . . . . ?
C53 C54 C55 C56 -2.4(5) . . . . ?
C53 C54 C55 C61 177.1(4) . . . . ?
C53 C54 C64 C65 81.3(5) . . . . ?
C53 C54 C64 C69 -98.3(5) . . . . ?
C54 C55 C56 C57 1.3(5) . . . . ?
C54 C55 C56 C58 179.7(3) . . . . ?
C54 C55 C61 C60 -178.9(4) . . . . ?
C54 C64 C65 O1 -3.5(5) . . . . ?
C54 C64 C65 C66 177.1(4) . . . . ?
C54 C64 C69 C68 -179.2(4) . . . . ?
C54 C64 C69 C70 0.6(6) . . . . ?
C55 C54 C64 C65 -98.7(5) . . . . ?
C55 C54 C64 C69 81.6(4) . . . . ?
C55 C56 C57 C52 0.8(6) . . . . ?
C55 C56 C58 C59 -0.2(6) . . . . ?
C56 C55 C61 C60 0.6(6) . . . . ?
C56 C58 C59 C60 -0.7(6) . . . . ?
C57 C52 C53 O3 -177.8(3) . . . . ?
C57 C52 C53 C54 0.5(5) . . . . ?
C57 C56 C58 C59 178.2(4) . . . . ?
C58 C56 C57 C52 -177.6(4) . . . . ?
C58 C59 C60 C61 1.6(7) . . . . ?
C59 C60 C61 C55 -1.5(6) . . . . ?
C61 C55 C56 C57 -178.2(4) . . . . ?
C61 C55 C56 C58 0.2(5) . . . . ?
C62 O3 C53 C52 -72.6(5) . . . . ?
C62 O3 C53 C54 109.1(5) . . . . ?
C63 O4 C62 O3 -74.6(7) . . . . ?
C64 C54 C55 C56 177.6(3) . . . . ?
C64 C54 C55 C61 -2.9(5) . . . . ?
C64 C65 C66 C67 2.7(6) . . . . ?
C64 C65 C66 C76 -173.8(4) . . . . ?
C64 C69 C70 C71 179.0(4) . . . . ?
C65 O1 C74 O2 -91.9(6) . . . . ?
C65 O1 C74 O2A -158.3(8) . . . . ?
C65 C64 C69 C68 1.1(6) . . . . ?
C65 C64 C69 C70 -179.1(4) . . . . ?
C65 C66 C67 C68 0.1(6) . . . . ?
C65 C66 C76 C77 131.7(5) . . . . ?
C65 C66 C76 C81 -46.9(7) . . . . ?
C66 C67 C68 C69 -2.2(7) . . . . ?
C66 C67 C68 C73 178.4(5) . . . . ?
C66 C76 C77 C78 -179.2(6) . . . . ?
C66 C76 C81 C80 179.1(5) . . . . ?
C67 C66 C76 C77 -44.8(7) . . . . ?
C67 C66 C76 C81 136.6(5) . . . . ?
C67 C68 C69 C64 1.6(6) . . . . ?
C67 C68 C69 C70 -178.2(4) . . . . ?
C67 C68 C73 C72 -179.8(5) . . . . ?
C68 C69 C70 C71 -1.2(7) . . . . ?
C69 C64 C65 O1 176.2(3) . . . . ?
C69 C64 C65 C66 -3.3(6) . . . . ?
C69 C68 C73 C72 0.7(8) . . . . ?
C69 C70 C71 C72 -0.7(8) . . . . ?
C70 C71 C72 C73 2.6(10) . . . . ?
C71 C72 C73 C68 -2.6(9) . . . . ?
C73 C68 C69 C64 -179.0(4) . . . . ?
C73 C68 C69 C70 1.2(6) . . . . ?
C74 O1 C65 C64 110.5(4) . . . . ?
C74 O1 C65 C66 -70.1(5) . . . . ?
C75 O2 C74 O1 -67.3(7) . . . . ?
C76 C66 C67 C68 176.7(4) . . . . ?
C76 C77 C78 C79 1.2(10) . . . . ?
C77 C76 C81 C80 0.4(8) . . . . ?
C77 C78 C79 C80 -1.7(9) . . . . ?
C77 C78 C79 C82 176.5(6) . . . . ?
C78 C79 C80 C81 1.6(8) . . . . ?
C78 C79 C82 C83 1.3(9) . . . . ?
C79 C80 C81 C76 -1.0(8) . . . . ?
C79 C82 C83 N2 -177.9(6) . . . . ?
C80 C79 C82 C83 179.5(6) . . . . ?
C81 C76 C77 C78 -0.5(9) . . . . ?
C82 C79 C80 C81 -176.6(5) . . . . ?
C83 N2 C84 N1 81.3(6) . . . . ?
C84 N1 C1 C2 -145.3(4) . . . . ?
C84 N1 C85 C86 85.6(4) . . . . ?
C84 N2 C83 C82 -117.2(6) . . . . ?
C85 N1 C1 C2 88.8(5) . . . . ?
C85 N1 C84 N2 -150.2(4) . . . . ?
C86 N3 C87 C88 175.5(4) . . . . ?
C87 N3 C86 C85 -121.0(5) . . . . ?
C87 C88 C89 C90 179.0(4) . . . . ?
C87 C88 C93 C92 -179.1(4) . . . . ?
C88 C89 C90 C91 -0.4(6) . . . . ?
C89 C88 C93 C92 -1.2(6) . . . . ?
C89 C90 C91 C92 -0.2(6) . . . . ?
C89 C90 C91 C94 -177.0(4) . . . . ?
C90 C91 C92 C93 0.1(6) . . . . ?
C90 C91 C94 C95 -51.4(5) . . . . ?
C90 C91 C94 C99 130.6(4) . . . . ?
C91 C92 C93 C88 0.6(6) . . . . ?
C91 C94 C95 O5 2.8(5) . . . . ?
C91 C94 C95 C96 -178.1(3) . . . . ?
C91 C94 C99 C98 -179.7(4) . . . . ?
C92 C91 C94 C95 131.8(4) . . . . ?
C92 C91 C94 C99 -46.1(5) . . . . ?
C93 C88 C89 C90 1.1(6) . . . . ?
C94 C91 C92 C93 177.0(4) . . . . ?
C94 C95 C96 C97 -1.8(5) . . . . ?
C94 C95 C96 C106 -179.8(3) . . . . ?
C95 O5 C104 O6 -76.1(4) . . . . ?
C95 C94 C99 C98 2.3(6) . . . . ?
C95 C96 C97 C98 1.7(5) . . . . ?
C95 C96 C97 C100 -175.4(4) . . . . ?
C95 C96 C106 C107 73.3(5) . . . . ?
C95 C96 C106 C111 -106.3(4) . . . . ?
C96 C97 C98 C99 0.4(5) . . . . ?
C96 C97 C98 C103 -179.1(4) . . . . ?
C96 C97 C100 C101 178.8(4) . . . . ?
C96 C106 C107 O7 -2.1(5) . . . . ?
C96 C106 C107 C108 179.0(3) . . . . ?
C96 C106 C111 C110 -179.9(3) . . . . ?
C96 C106 C111 C112 0.1(5) . . . . ?
C97 C96 C106 C107 -104.8(4) . . . . ?
C97 C96 C106 C111 75.7(5) . . . . ?
C97 C98 C99 C94 -2.4(6) . . . . ?
C97 C98 C103 C102 1.3(7) . . . . ?
C97 C100 C101 C102 -1.0(7) . . . . ?
C98 C97 C100 C101 1.8(6) . . . . ?
C99 C94 C95 O5 -179.3(3) . . . . ?
C99 C94 C95 C96 -0.2(5) . . . . ?
C99 C98 C103 C102 -178.1(4) . . . . ?
C100 C97 C98 C99 177.5(4) . . . . ?
C100 C97 C98 C103 -1.9(6) . . . . ?
C100 C101 C102 C103 0.3(7) . . . . ?
C101 C102 C103 C98 -0.4(7) . . . . ?
C103 C98 C99 C94 177.0(4) . . . . ?
C104 O5 C95 C94 -71.8(4) . . . . ?
C104 O5 C95 C96 109.1(4) . . . . ?
C105 O6 C104 O5 -75.0(5) . . . . ?
C106 C96 C97 C98 179.7(3) . . . . ?
C106 C96 C97 C100 2.7(6) . . . . ?
C106 C107 C108 C109 1.0(6) . . . . ?
C106 C107 C108 C118 -177.2(4) . . . . ?
C106 C111 C112 C113 178.7(4) . . . . ?
C107 O7 C116 O8 -85.5(4) . . . . ?
C107 C106 C111 C110 0.6(5) . . . . ?
C107 C106 C111 C112 -179.5(4) . . . . ?
C107 C108 C109 C110 0.2(6) . . . . ?
C107 C108 C118 C119 -46.2(6) . . . . ?
C107 C108 C118 C123 133.4(4) . . . . ?
C108 C109 C110 C111 -1.0(5) . . . . ?
C108 C109 C110 C115 177.2(4) . . . . ?
C108 C118 C119 C120 -179.9(4) . . . . ?
C108 C118 C123 C122 178.2(4) . . . . ?
C109 C108 C118 C119 135.6(4) . . . . ?
C109 C108 C118 C123 -44.8(6) . . . . ?
C109 C110 C111 C106 0.6(5) . . . . ?
C109 C110 C111 C112 -179.4(3) . . . . ?
C109 C110 C115 C114 179.8(4) . . . . ?
C110 C111 C112 C113 -1.3(6) . . . . ?
C111 C106 C107 O7 177.5(3) . . . . ?
C111 C106 C107 C108 -1.4(5) . . . . ?
C111 C110 C115 C114 -2.0(6) . . . . ?
C111 C112 C113 C114 -0.2(6) . . . . ?
C112 C113 C114 C115 0.7(6) . . . . ?
C113 C114 C115 C110 0.4(6) . . . . ?
C115 C110 C111 C106 -177.6(3) . . . . ?
C115 C110 C111 C112 2.4(5) . . . . ?
C116 O7 C107 C106 105.4(4) . . . . ?
C116 O7 C107 C108 -75.7(4) . . . . ?
C117 O8 C116 O7 -71.7(5) . . . . ?
C118 C108 C109 C110 178.5(4) . . . . ?
C118 C119 C120 C121 0.0(8) . . . . ?
C119 C118 C123 C122 -2.2(7) . . . . ?
C119 C120 C121 C122 1.1(7) . . . . ?
C119 C120 C121 C124 -179.0(5) . . . . ?
C120 C121 C122 C123 -2.8(7) . . . . ?
C120 C121 C124 N7 -163.7(5) . . . . ?
C121 C122 C123 C118 3.4(8) . . . . ?
C122 C121 C124 N7 16.2(7) . . . . ?
C123 C118 C119 C120 0.5(7) . . . . ?
C124 N7 C125 C126 139.6(4) . . . . ?
C124 C121 C122 C123 177.3(5) . . . . ?
C125 N7 C124 C121 -177.8(4) . . . . ?
C126 N5 C42 C41 -88.6(5) . . . . ?
C126 N5 C43 C44 147.0(4) . . . . ?
C32A O11 C23 C22 119.8(13) . . . . ?
C32A O11 C23 C24 -59.9(14) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 -0.842 0.000 1681.9 532.1 ?

_olex2_submission_special_instructions 'No special instructions were received'
