# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2020

####################################################################### 
# 
# 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_ky67
_database_code_depnum_ccdc_archive 'CCDC 1987558'
loop_
_audit_author_name
_audit_author_address
'Stanislav Bezzubov'
;Kurnakov Institute of General and Inorganic Chemistry of Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2020-03-02 deposited with the CCDC.	2020-07-15 downloaded from the CCDC.
;
_audit_creation_date             2020-03-01
_audit_creation_method           
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H66 N6 O4, 2(C H4 O)'
_chemical_formula_sum            'C56 H74 N6 O6'
_chemical_formula_weight         927.21
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.0508(3)
_cell_length_b                   35.7303(11)
_cell_length_c                   12.8339(4)
_cell_angle_alpha                90
_cell_angle_beta                 91.2770(10)
_cell_angle_gamma                90
_cell_volume                     5066.2(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7723
_cell_measurement_temperature    150
_cell_measurement_theta_max      27.09
_cell_measurement_theta_min      2.41
_shelx_estimated_absorpt_T_max   0.994
_shelx_estimated_absorpt_T_min   0.975
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9415
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0714 before and 0.0639 after correction. The Ratio of minimum to maximum transmission is 0.9415. 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    1.216
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2000
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0672
_diffrn_reflns_av_unetI/netI     0.0560
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            42339
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.025
_diffrn_reflns_theta_max         25.025
_diffrn_reflns_theta_min         2.167
_diffrn_ambient_temperature      150
_diffrn_detector                 'Bruker PHOTON 100 CMOS'
_diffrn_detector_area_resol_mean 10.4
_diffrn_detector_type            'CMOS sensor'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       '3-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ω-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_type              'Incoatec I\mS microsource'
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6629
_reflns_number_total             8934
_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.bruker_data_scaling   'SADABS V2012/1 (Bruker AXS Inc.)'
_computing_cell_refinement       'APEX3 v.2017.3_0 (Bruker AXS, 2017)'
_computing_data_collection       'APEX3 v.2017.3_0 (Bruker AXS, 2017)'
_computing_data_reduction        'SAINT v8.38A (Bruker AXS, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.651
_refine_diff_density_min         -0.571
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     624
_refine_ls_number_reflns         8934
_refine_ls_number_restraints     32
_refine_ls_R_factor_all          0.0902
_refine_ls_R_factor_gt           0.0631
_refine_ls_restrained_S_all      1.060
_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)+(0.0528P)²+6.3728P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1403
_refine_ls_wR_factor_ref         0.1546
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups, All O(H) groups
2. Restrained distances
 O6-C62 = O7-C62
 1.47 with sigma of 0.01
 C35-C29 \\sim C34-C29 \\sim C30-C29 \\sim C31-C29 \\sim C32-C29 \\sim C33-C29
 with sigma of 0.02
 C42-C40 \\sim C41-C40 \\sim C46-C40 \\sim C45-C40 \\sim C40-C44 \\sim C43-C40
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C44) = Uanis(C43) = Uanis(C42) = Uanis(C41) = Uanis(C46) = Uanis(C45)
Uanis(C31) = Uanis(C30) = Uanis(C35) = Uanis(C34) = Uanis(C33) = Uanis(C32)
4. Others
 Fixed Sof: C44(0.5) H44A(0.5) H44B(0.5) H44C(0.5) O6(0.62) H6(0.62)
 H62A(0.62) H62B(0.62) H62C(0.62) H62D(0.38) H62E(0.38) H62F(0.38) C41(0.5)
 H41A(0.5) H41B(0.5) H41C(0.5) C46(0.5) H46A(0.5) H46B(0.5) H46C(0.5) C30(0.38)
 H30A(0.38) H30B(0.38) H30C(0.38) C33(0.62) H33A(0.62) H33B(0.62) H33C(0.62)
 C34(0.38) H34A(0.38) H34B(0.38) H34C(0.38) O7(0.38) H7(0.38) C45(0.5)
 H45A(0.5) H45B(0.5) H45C(0.5) C42(0.5) H42A(0.5) H42B(0.5) H42C(0.5) C43(0.5)
 H43A(0.5) H43B(0.5) H43C(0.5) C32(0.38) H32A(0.38) H32B(0.38) H32C(0.38)
 C31(0.62) H31A(0.62) H31B(0.62) H31C(0.62) C35(0.62) H35A(0.62) H35B(0.62)
 H35C(0.62)
5.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C51(H51A,H51B), C52(H52A,H52B), C13(H13A,H13B), C7(H7A,H7B),
 C19(H19A,H19B), C53(H53A,H53B), C58(H58A,H58B), C56(H56A,H56B), C57(H57A,H57B)
5.b Aromatic/amide H refined with riding coordinates:
 C11(H11), C9(H9), C15(H15), C17(H17), C23(H23), C3(H3), C21(H21), C5(H5),
 C60(H60), C55(H55)
5.c Idealised Me refined as rotating group:
 C38(H38A,H38B,H38C), C44(H44A,H44B,H44C), C37(H37A,H37B,H37C), C50(H50A,H50B,
 H50C), C39(H39A,H39B,H39C), C61(H61A,H61B,H61C), C49(H49A,H49B,H49C), C62(H62A,
 H62B,H62C), C62(H62D,H62E,H62F), C48(H48A,H48B,H48C), C41(H41A,H41B,H41C),
 C46(H46A,H46B,H46C), C30(H30A,H30B,H30C), C33(H33A,H33B,H33C), C34(H34A,H34B,
 H34C), C45(H45A,H45B,H45C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C), C32(H32A,
 H32B,H32C), C31(H31A,H31B,H31C), C35(H35A,H35B,H35C)
5.d Idealised tetrahedral OH refined as rotating group:
 O5(H5A), O6(H6), O7(H7)
;
_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 0.55760(15) 0.64726(5) 0.08219(13) 0.0206(4) Uani 1 1 d . . . . .
O3 O 0.15854(15) 0.68525(5) 0.18976(13) 0.0210(4) Uani 1 1 d . . . . .
O2 O 0.26820(15) 0.63265(5) 0.06959(14) 0.0230(4) Uani 1 1 d . . . . .
O4 O 0.43335(15) 0.68163(5) 0.23831(13) 0.0232(4) Uani 1 1 d . . . . .
O5 O 0.8747(2) 0.76059(6) 0.42360(17) 0.0452(6) Uani 1 1 d . . . . .
H5A H 0.842295 0.762477 0.364014 0.068 Uiso 1 1 calc R U . . .
N4 N 0.65167(19) 0.72369(6) 0.10765(16) 0.0217(5) Uani 1 1 d . . . . .
N1 N 0.05764(19) 0.68949(6) -0.02626(16) 0.0247(5) Uani 1 1 d . . . . .
N5 N 0.7588(2) 0.73876(7) 0.13669(18) 0.0304(6) Uani 1 1 d . . . . .
N2 N -0.0560(2) 0.68746(8) -0.06746(19) 0.0366(6) Uani 1 1 d . . . . .
N6 N 0.7424(2) 0.75635(7) 0.22584(19) 0.0367(6) Uani 1 1 d . . . . .
N3 N -0.0621(2) 0.65723(8) -0.1252(2) 0.0441(7) Uani 1 1 d . . . . .
C11 C 0.4213(2) 0.68705(7) 0.5234(2) 0.0218(6) Uani 1 1 d . . . . .
H11 H 0.367064 0.694748 0.575615 0.026 Uiso 1 1 calc R U . . .
C10 C 0.5307(2) 0.67078(7) 0.5538(2) 0.0231(6) Uani 1 1 d . . . . .
C27 C 0.1332(2) 0.66276(7) 0.27496(19) 0.0188(5) Uani 1 1 d . . . . .
C28 C 0.2362(2) 0.59510(7) 0.07241(19) 0.0200(5) Uani 1 1 d . . . . .
C14 C 0.1762(2) 0.67337(7) 0.37346(19) 0.0197(5) Uani 1 1 d . . . . .
C26 C 0.4694(2) 0.68179(7) 0.34263(19) 0.0199(5) Uani 1 1 d . . . . .
C25 C 0.5763(2) 0.61518(7) 0.14131(19) 0.0198(5) Uani 1 1 d . . . . .
C24 C 0.3197(2) 0.56803(7) 0.04124(19) 0.0207(6) Uani 1 1 d . . . . .
C18 C 0.0685(2) 0.62935(7) 0.26085(19) 0.0202(5) Uani 1 1 d . . . . .
C8 C 0.5825(2) 0.66649(7) 0.36998(19) 0.0201(5) Uani 1 1 d . . . . .
C12 C 0.3882(2) 0.69251(7) 0.41839(19) 0.0197(5) Uani 1 1 d . . . . .
C9 C 0.6098(2) 0.66114(7) 0.4749(2) 0.0226(6) Uani 1 1 d . . . . .
H9 H 0.685784 0.650417 0.493978 0.027 Uiso 1 1 calc R U . . .
C15 C 0.1445(2) 0.65154(8) 0.4585(2) 0.0229(6) Uani 1 1 d . . . . .
H15 H 0.171533 0.659081 0.526131 0.028 Uiso 1 1 calc R U . . .
C2 C 0.5297(2) 0.58114(7) 0.1059(2) 0.0218(6) Uani 1 1 d . . . . .
C1 C 0.4470(2) 0.57862(7) 0.0094(2) 0.0225(6) Uani 1 1 d . . . . .
H1A H 0.445275 0.603025 -0.027102 0.027 Uiso 1 1 calc R U . . .
H1B H 0.478548 0.559562 -0.038967 0.027 Uiso 1 1 calc R U . . .
C51 C 0.6620(2) 0.66043(7) 0.0298(2) 0.0222(6) Uani 1 1 d . . . . .
H51A H 0.670845 0.647025 -0.037082 0.027 Uiso 1 1 calc R U . . .
H51B H 0.735721 0.655996 0.073384 0.027 Uiso 1 1 calc R U . . .
C54 C 0.5654(2) 0.73150(7) 0.1787(2) 0.0246(6) Uani 1 1 d . . . . .
C59 C 0.1252(2) 0.66001(8) -0.0585(2) 0.0260(6) Uani 1 1 d . . . . .
C17 C 0.0394(2) 0.60872(7) 0.3487(2) 0.0232(6) Uani 1 1 d . . . . .
H17 H -0.006892 0.586501 0.339807 0.028 Uiso 1 1 calc R U . . .
C52 C 0.6455(2) 0.70174(7) 0.0105(2) 0.0245(6) Uani 1 1 d . . . . .
H52A H 0.709034 0.710585 -0.036728 0.029 Uiso 1 1 calc R U . . .
H52B H 0.565969 0.705979 -0.024606 0.029 Uiso 1 1 calc R U . . .
C13 C 0.2611(2) 0.70618(7) 0.3904(2) 0.0211(6) Uani 1 1 d . . . . .
H13A H 0.230980 0.722150 0.447273 0.025 Uiso 1 1 calc R U . . .
H13B H 0.263267 0.721485 0.326149 0.025 Uiso 1 1 calc R U . . .
C20 C 0.1268(2) 0.58488(7) 0.1166(2) 0.0213(6) Uani 1 1 d . . . . .
C7 C 0.6726(2) 0.65414(7) 0.2889(2) 0.0216(6) Uani 1 1 d . . . . .
H7A H 0.677922 0.673733 0.234691 0.026 Uiso 1 1 calc R U . . .
H7B H 0.753562 0.651582 0.322730 0.026 Uiso 1 1 calc R U . . .
C16 C 0.0754(2) 0.61931(8) 0.4490(2) 0.0236(6) Uani 1 1 d . . . . .
C23 C 0.2899(2) 0.53061(7) 0.0533(2) 0.0249(6) Uani 1 1 d . . . . .
H23 H 0.344431 0.512176 0.028959 0.030 Uiso 1 1 calc R U . . .
C3 C 0.5546(2) 0.54909(8) 0.1642(2) 0.0263(6) Uani 1 1 d . . . . .
H3 H 0.523668 0.525794 0.139880 0.032 Uiso 1 1 calc R U . . .
C19 C 0.0362(2) 0.61379(7) 0.1535(2) 0.0222(6) Uani 1 1 d . . . . .
H19A H 0.032266 0.634666 0.102750 0.027 Uiso 1 1 calc R U . . .
H19B H -0.045068 0.602166 0.155324 0.027 Uiso 1 1 calc R U . . .
C53 C 0.4404(2) 0.71591(8) 0.1809(2) 0.0273(6) Uani 1 1 d . . . . .
H53A H 0.386195 0.734591 0.212553 0.033 Uiso 1 1 calc R U . . .
H53B H 0.411178 0.711466 0.108501 0.033 Uiso 1 1 calc R U . . .
C6 C 0.6382(2) 0.61747(7) 0.2378(2) 0.0216(6) Uani 1 1 d . . . . .
C21 C 0.1040(2) 0.54697(8) 0.1306(2) 0.0256(6) Uani 1 1 d . . . . .
H21 H 0.030984 0.539846 0.162941 0.031 Uiso 1 1 calc R U . . .
C58 C 0.2541(2) 0.65170(8) -0.0281(2) 0.0285(6) Uani 1 1 d . . . . .
H58A H 0.290211 0.636173 -0.083242 0.034 Uiso 1 1 calc R U . . .
H58B H 0.299622 0.675534 -0.024452 0.034 Uiso 1 1 calc R U . . .
C5 C 0.6614(2) 0.58450(8) 0.2919(2) 0.0264(6) Uani 1 1 d . . . . .
H5 H 0.705659 0.585815 0.356118 0.032 Uiso 1 1 calc R U . . .
C36 C 0.5652(3) 0.66164(8) 0.6673(2) 0.0284(6) Uani 1 1 d . . . . .
C60 C 0.0466(3) 0.64041(9) -0.1216(2) 0.0355(7) Uani 1 1 d . . . . .
H60 H 0.066147 0.618079 -0.157745 0.043 Uiso 1 1 calc R U . . .
C4 C 0.6228(2) 0.54974(8) 0.2565(2) 0.0290(6) Uani 1 1 d . . . . .
C56 C 0.0621(2) 0.70942(8) 0.1573(2) 0.0258(6) Uani 1 1 d . . . . .
H56A H 0.060521 0.732021 0.201904 0.031 Uiso 1 1 calc R U . . .
H56B H -0.016628 0.696391 0.162469 0.031 Uiso 1 1 calc R U . . .
C55 C 0.6254(3) 0.75257(8) 0.2516(2) 0.0329(7) Uani 1 1 d . . . . .
H55 H 0.590041 0.763066 0.311771 0.040 Uiso 1 1 calc R U . . .
C22 C 0.1834(2) 0.51884(7) 0.0995(2) 0.0258(6) Uani 1 1 d . . . . .
C57 C 0.0847(3) 0.72010(8) 0.0460(2) 0.0298(6) Uani 1 1 d . . . . .
H57A H 0.033874 0.741990 0.027005 0.036 Uiso 1 1 calc R U . . .
H57B H 0.170504 0.727501 0.039385 0.036 Uiso 1 1 calc R U . . .
C40 C 0.0414(2) 0.59698(8) 0.5460(2) 0.0326(7) Uani 1 1 d D . . . .
C47 C 0.1619(3) 0.47711(8) 0.1206(2) 0.0339(7) Uani 1 1 d . . . . .
C38 C 0.4666(3) 0.67343(11) 0.7424(2) 0.0429(8) Uani 1 1 d . . . . .
H38A H 0.453302 0.700483 0.736790 0.064 Uiso 1 1 calc R U . . .
H38B H 0.492044 0.667164 0.813900 0.064 Uiso 1 1 calc R U . . .
H38C H 0.391248 0.660207 0.724531 0.064 Uiso 1 1 calc R U . . .
C44 C 0.1552(9) 0.5950(6) 0.6196(9) 0.0405(8) Uani 0.5 1 d D . P A 1
H44A H 0.220359 0.581794 0.584375 0.061 Uiso 0.5 1 calc R U P A 1
H44B H 0.135058 0.581633 0.683519 0.061 Uiso 0.5 1 calc R U P A 1
H44C H 0.181955 0.620463 0.637172 0.061 Uiso 0.5 1 calc R U P A 1
C37 C 0.6829(3) 0.68195(10) 0.6987(2) 0.0403(8) Uani 1 1 d . . . . .
H37A H 0.746889 0.674937 0.650755 0.060 Uiso 1 1 calc R U . . .
H37B H 0.707068 0.674830 0.769882 0.060 Uiso 1 1 calc R U . . .
H37C H 0.669881 0.709063 0.695405 0.060 Uiso 1 1 calc R U . . .
C29 C 0.6568(3) 0.51427(8) 0.3173(3) 0.0403(8) Uani 1 1 d D . . . .
C50 C 0.0319(3) 0.46915(9) 0.1518(3) 0.0443(8) Uani 1 1 d . . . . .
H50A H 0.014605 0.482579 0.216321 0.066 Uiso 1 1 calc R U . . .
H50B H 0.021706 0.442205 0.162820 0.066 Uiso 1 1 calc R U . . .
H50C H -0.023931 0.477550 0.096198 0.066 Uiso 1 1 calc R U . . .
C39 C 0.5844(3) 0.61931(9) 0.6786(2) 0.0472(9) Uani 1 1 d . . . . .
H39A H 0.510293 0.606141 0.656872 0.071 Uiso 1 1 calc R U . . .
H39B H 0.604119 0.613316 0.751550 0.071 Uiso 1 1 calc R U . . .
H39C H 0.651183 0.611433 0.634640 0.071 Uiso 1 1 calc R U . . .
C61 C 0.8910(3) 0.72280(9) 0.4482(3) 0.0477(9) Uani 1 1 d . . . . .
H61A H 0.936317 0.710552 0.392995 0.072 Uiso 1 1 calc R U . . .
H61B H 0.811861 0.710726 0.454405 0.072 Uiso 1 1 calc R U . . .
H61C H 0.936214 0.720628 0.514492 0.072 Uiso 1 1 calc R U . . .
C49 C 0.1878(3) 0.45357(9) 0.0228(3) 0.0518(9) Uani 1 1 d . . . . .
H49A H 0.135273 0.461976 -0.035137 0.078 Uiso 1 1 calc R U . . .
H49B H 0.171713 0.427131 0.037356 0.078 Uiso 1 1 calc R U . . .
H49C H 0.272668 0.456661 0.004117 0.078 Uiso 1 1 calc R U . . .
O6 O 0.3975(4) 0.58505(12) 0.4598(3) 0.0594(11) Uiso 0.62 1 d D . P B 1
H6 H 0.440549 0.604363 0.464897 0.089 Uiso 0.62 1 calc R U P B 1
C62 C 0.3501(4) 0.58233(12) 0.3600(3) 0.0623(11) Uiso 1 1 d D . . . .
H62A H 0.415717 0.583692 0.310073 0.094 Uiso 0.62 1 calc R U P B 1
H62B H 0.293189 0.602941 0.347109 0.094 Uiso 0.62 1 calc R U P B 1
H62C H 0.307544 0.558401 0.351812 0.094 Uiso 0.62 1 calc R U P B 1
H62D H 0.359400 0.591991 0.289189 0.094 Uiso 0.38 1 calc R U P B 2
H62E H 0.429726 0.580481 0.394737 0.094 Uiso 0.38 1 calc R U P B 2
H62F H 0.298600 0.599339 0.399338 0.094 Uiso 0.38 1 calc R U P B 2
C48 C 0.2471(4) 0.46469(11) 0.2092(4) 0.0676(12) Uani 1 1 d . . . . .
H48A H 0.331088 0.468984 0.189441 0.101 Uiso 1 1 calc R U . . .
H48B H 0.234941 0.437996 0.223031 0.101 Uiso 1 1 calc R U . . .
H48C H 0.229863 0.479125 0.272107 0.101 Uiso 1 1 calc R U . . .
C41 C -0.0781(6) 0.6099(2) 0.5830(5) 0.0405(8) Uani 0.5 1 d D . P A 2
H41A H -0.076074 0.637093 0.593227 0.061 Uiso 0.5 1 calc R U P A 2
H41B H -0.095787 0.597607 0.649205 0.061 Uiso 0.5 1 calc R U P A 2
H41C H -0.141089 0.603578 0.531067 0.061 Uiso 0.5 1 calc R U P A 2
C46 C -0.0154(6) 0.5605(2) 0.5263(6) 0.0405(8) Uani 0.5 1 d D . P A 1
H46A H -0.092109 0.564070 0.487757 0.061 Uiso 0.5 1 calc R U P A 1
H46B H -0.030805 0.548092 0.592785 0.061 Uiso 0.5 1 calc R U P A 1
H46C H 0.038721 0.544936 0.485080 0.061 Uiso 0.5 1 calc R U P A 1
C30 C 0.6243(10) 0.5205(4) 0.4300(8) 0.0606(10) Uani 0.38 1 d D . P C 2
H30A H 0.654356 0.545079 0.452960 0.091 Uiso 0.38 1 calc R U P C 2
H30B H 0.661484 0.500951 0.473554 0.091 Uiso 0.38 1 calc R U P C 2
H30C H 0.536192 0.519677 0.436536 0.091 Uiso 0.38 1 calc R U P C 2
C33 C 0.7858(6) 0.5055(2) 0.2865(5) 0.0606(10) Uani 0.62 1 d D . P C 1
H33A H 0.786542 0.498126 0.212973 0.091 Uiso 0.62 1 calc R U P C 1
H33B H 0.817473 0.484877 0.329667 0.091 Uiso 0.62 1 calc R U P C 1
H33C H 0.836616 0.527673 0.297146 0.091 Uiso 0.62 1 calc R U P C 1
C34 C 0.6169(10) 0.4787(3) 0.2562(9) 0.0606(10) Uani 0.38 1 d D . P C 2
H34A H 0.532905 0.481560 0.231446 0.091 Uiso 0.38 1 calc R U P C 2
H34B H 0.623170 0.456809 0.302191 0.091 Uiso 0.38 1 calc R U P C 2
H34C H 0.669471 0.475147 0.196526 0.091 Uiso 0.38 1 calc R U P C 2
O7 O 0.2985(8) 0.5482(2) 0.3556(8) 0.084(2) Uiso 0.38 1 d D . P B 2
H7 H 0.229729 0.549177 0.382002 0.126 Uiso 0.38 1 calc R U P B 2
C45 C 0.0319(7) 0.5538(2) 0.5131(6) 0.0405(8) Uani 0.5 1 d D . P A 2
H45A H -0.031360 0.550764 0.458978 0.061 Uiso 0.5 1 calc R U P A 2
H45B H 0.011538 0.538692 0.574063 0.061 Uiso 0.5 1 calc R U P A 2
H45C H 0.109625 0.545407 0.486113 0.061 Uiso 0.5 1 calc R U P A 2
C42 C -0.0494(6) 0.6232(2) 0.6091(5) 0.0405(8) Uani 0.5 1 d D . P A 1
H42A H -0.007750 0.646344 0.629574 0.061 Uiso 0.5 1 calc R U P A 1
H42B H -0.075776 0.609989 0.671573 0.061 Uiso 0.5 1 calc R U P A 1
H42C H -0.119987 0.629194 0.564698 0.061 Uiso 0.5 1 calc R U P A 1
C43 C 0.1377(9) 0.5965(6) 0.6289(8) 0.0405(8) Uani 0.5 1 d D . P A 2
H43A H 0.215016 0.589506 0.598444 0.061 Uiso 0.5 1 calc R U P A 2
H43B H 0.116693 0.578206 0.682553 0.061 Uiso 0.5 1 calc R U P A 2
H43C H 0.144766 0.621387 0.660450 0.061 Uiso 0.5 1 calc R U P A 2
C32 C 0.7963(9) 0.5096(4) 0.3243(9) 0.0606(10) Uani 0.38 1 d D . P C 2
H32A H 0.831226 0.516624 0.257522 0.091 Uiso 0.38 1 calc R U P C 2
H32B H 0.816323 0.483522 0.340250 0.091 Uiso 0.38 1 calc R U P C 2
H32C H 0.829398 0.525874 0.379485 0.091 Uiso 0.38 1 calc R U P C 2
C31 C 0.6628(6) 0.5209(2) 0.4393(5) 0.0606(10) Uani 0.62 1 d D . P C 1
H31A H 0.732353 0.536934 0.457102 0.091 Uiso 0.62 1 calc R U P C 1
H31B H 0.671688 0.496854 0.475196 0.091 Uiso 0.62 1 calc R U P C 1
H31C H 0.588230 0.533193 0.461241 0.091 Uiso 0.62 1 calc R U P C 1
C35 C 0.5673(6) 0.48334(17) 0.3045(6) 0.0606(10) Uani 0.62 1 d D . P C 1
H35A H 0.488124 0.491738 0.328372 0.091 Uiso 0.62 1 calc R U P C 1
H35B H 0.594068 0.461702 0.345855 0.091 Uiso 0.62 1 calc R U P C 1
H35C H 0.560688 0.476249 0.230833 0.091 Uiso 0.62 1 calc R U P C 1


_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 C25 1.387(3) . ?
O1 C51 1.428(3) . ?
O3 C27 1.390(3) . ?
O3 C56 1.427(3) . ?
O2 C28 1.388(3) . ?
O2 C58 1.432(3) . ?
O4 C26 1.388(3) . ?
O4 C53 1.432(3) . ?
O5 H5A 0.8400 . ?
O5 C61 1.397(4) . ?
N4 N5 1.346(3) . ?
N4 C54 1.363(3) . ?
N4 C52 1.473(3) . ?
N1 N2 1.354(3) . ?
N1 C59 1.361(4) . ?
N1 C57 1.460(3) . ?
N5 N6 1.321(3) . ?
N2 N3 1.311(4) . ?
N6 C55 1.349(4) . ?
N3 C60 1.344(4) . ?
C11 H11 0.9500 . ?
C11 C10 1.389(4) . ?
C11 C12 1.402(4) . ?
C10 C9 1.395(4) . ?
C10 C36 1.533(4) . ?
C27 C14 1.393(3) . ?
C27 C18 1.401(4) . ?
C28 C24 1.401(4) . ?
C28 C20 1.395(4) . ?
C14 C15 1.393(4) . ?
C14 C13 1.514(4) . ?
C26 C8 1.402(4) . ?
C26 C12 1.391(4) . ?
C25 C2 1.393(4) . ?
C25 C6 1.404(4) . ?
C24 C1 1.521(3) . ?
C24 C23 1.386(4) . ?
C18 C17 1.390(4) . ?
C18 C19 1.521(3) . ?
C8 C9 1.387(4) . ?
C8 C7 1.521(3) . ?
C12 C13 1.523(3) . ?
C9 H9 0.9500 . ?
C15 H15 0.9500 . ?
C15 C16 1.386(4) . ?
C2 C1 1.525(4) . ?
C2 C3 1.392(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.507(4) . ?
C54 C53 1.490(4) . ?
C54 C55 1.362(4) . ?
C59 C58 1.498(4) . ?
C59 C60 1.367(4) . ?
C17 H17 0.9500 . ?
C17 C16 1.392(4) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C20 C19 1.522(4) . ?
C20 C21 1.390(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C6 1.510(4) . ?
C16 C40 1.533(4) . ?
C23 H23 0.9500 . ?
C23 C22 1.395(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.390(4) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C6 C5 1.389(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.398(4) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C5 H5 0.9500 . ?
C5 C4 1.386(4) . ?
C36 C38 1.530(4) . ?
C36 C37 1.536(4) . ?
C36 C39 1.534(4) . ?
C60 H60 0.9500 . ?
C4 C29 1.531(4) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 C57 1.505(4) . ?
C55 H55 0.9500 . ?
C22 C47 1.535(4) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C40 C44 1.558(10) . ?
C40 C41 1.487(7) . ?
C40 C46 1.466(8) . ?
C40 C45 1.604(8) . ?
C40 C42 1.604(7) . ?
C40 C43 1.488(10) . ?
C47 C50 1.527(4) . ?
C47 C49 1.542(5) . ?
C47 C48 1.526(5) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C29 C30 1.515(11) . ?
C29 C33 1.521(7) . ?
C29 C34 1.553(10) . ?
C29 C32 1.551(10) . ?
C29 C31 1.584(8) . ?
C29 C35 1.490(7) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
O6 H6 0.8400 . ?
O6 C62 1.377(5) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C62 H62D 0.9800 . ?
C62 H62E 0.9800 . ?
C62 H62F 0.9800 . ?
C62 O7 1.345(7) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
O7 H7 0.8400 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C25 O1 C51 114.67(19) . . ?
C27 O3 C56 114.66(19) . . ?
C28 O2 C58 117.3(2) . . ?
C26 O4 C53 118.4(2) . . ?
C61 O5 H5A 109.5 . . ?
N5 N4 C54 110.9(2) . . ?
N5 N4 C52 118.1(2) . . ?
C54 N4 C52 130.9(2) . . ?
N2 N1 C59 110.5(2) . . ?
N2 N1 C57 117.6(2) . . ?
C59 N1 C57 131.9(2) . . ?
N6 N5 N4 107.0(2) . . ?
N3 N2 N1 107.5(2) . . ?
N5 N6 C55 108.4(2) . . ?
N2 N3 C60 108.3(2) . . ?
C10 C11 H11 118.8 . . ?
C10 C11 C12 122.3(2) . . ?
C12 C11 H11 118.8 . . ?
C11 C10 C9 117.1(2) . . ?
C11 C10 C36 123.5(2) . . ?
C9 C10 C36 119.3(2) . . ?
O3 C27 C14 119.1(2) . . ?
O3 C27 C18 120.1(2) . . ?
C14 C27 C18 120.8(2) . . ?
O2 C28 C24 119.3(2) . . ?
O2 C28 C20 119.1(2) . . ?
C20 C28 C24 121.2(2) . . ?
C27 C14 C13 122.6(2) . . ?
C15 C14 C27 118.2(2) . . ?
C15 C14 C13 119.1(2) . . ?
O4 C26 C8 118.3(2) . . ?
O4 C26 C12 120.0(2) . . ?
C12 C26 C8 121.2(2) . . ?
O1 C25 C2 119.6(2) . . ?
O1 C25 C6 119.9(2) . . ?
C2 C25 C6 120.5(2) . . ?
C28 C24 C1 121.6(2) . . ?
C23 C24 C28 118.3(2) . . ?
C23 C24 C1 119.6(2) . . ?
C27 C18 C19 122.5(2) . . ?
C17 C18 C27 118.3(2) . . ?
C17 C18 C19 119.1(2) . . ?
C26 C8 C7 122.4(2) . . ?
C9 C8 C26 118.0(2) . . ?
C9 C8 C7 119.5(2) . . ?
C11 C12 C13 119.4(2) . . ?
C26 C12 C11 118.3(2) . . ?
C26 C12 C13 121.9(2) . . ?
C10 C9 H9 118.5 . . ?
C8 C9 C10 123.0(2) . . ?
C8 C9 H9 118.5 . . ?
C14 C15 H15 118.5 . . ?
C16 C15 C14 122.9(2) . . ?
C16 C15 H15 118.5 . . ?
C25 C2 C1 121.8(2) . . ?
C3 C2 C25 118.4(2) . . ?
C3 C2 C1 119.7(2) . . ?
C24 C1 C2 109.7(2) . . ?
C24 C1 H1A 109.7 . . ?
C24 C1 H1B 109.7 . . ?
C2 C1 H1A 109.7 . . ?
C2 C1 H1B 109.7 . . ?
H1A C1 H1B 108.2 . . ?
O1 C51 H51A 110.2 . . ?
O1 C51 H51B 110.2 . . ?
O1 C51 C52 107.7(2) . . ?
H51A C51 H51B 108.5 . . ?
C52 C51 H51A 110.2 . . ?
C52 C51 H51B 110.2 . . ?
N4 C54 C53 126.8(2) . . ?
C55 C54 N4 103.6(2) . . ?
C55 C54 C53 129.1(3) . . ?
N1 C59 C58 126.8(2) . . ?
N1 C59 C60 103.4(2) . . ?
C60 C59 C58 129.8(3) . . ?
C18 C17 H17 118.7 . . ?
C18 C17 C16 122.6(2) . . ?
C16 C17 H17 118.7 . . ?
N4 C52 C51 112.3(2) . . ?
N4 C52 H52A 109.2 . . ?
N4 C52 H52B 109.2 . . ?
C51 C52 H52A 109.2 . . ?
C51 C52 H52B 109.2 . . ?
H52A C52 H52B 107.9 . . ?
C14 C13 C12 110.5(2) . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 108.1 . . ?
C28 C20 C19 122.1(2) . . ?
C21 C20 C28 118.0(2) . . ?
C21 C20 C19 119.9(2) . . ?
C8 C7 H7A 109.0 . . ?
C8 C7 H7B 109.0 . . ?
H7A C7 H7B 107.8 . . ?
C6 C7 C8 112.8(2) . . ?
C6 C7 H7A 109.0 . . ?
C6 C7 H7B 109.0 . . ?
C15 C16 C17 116.9(2) . . ?
C15 C16 C40 120.4(2) . . ?
C17 C16 C40 122.7(2) . . ?
C24 C23 H23 118.6 . . ?
C24 C23 C22 122.9(2) . . ?
C22 C23 H23 118.6 . . ?
C2 C3 H3 118.6 . . ?
C4 C3 C2 122.8(3) . . ?
C4 C3 H3 118.6 . . ?
C18 C19 C20 112.7(2) . . ?
C18 C19 H19A 109.0 . . ?
C18 C19 H19B 109.0 . . ?
C20 C19 H19A 109.0 . . ?
C20 C19 H19B 109.0 . . ?
H19A C19 H19B 107.8 . . ?
O4 C53 C54 113.0(2) . . ?
O4 C53 H53A 109.0 . . ?
O4 C53 H53B 109.0 . . ?
C54 C53 H53A 109.0 . . ?
C54 C53 H53B 109.0 . . ?
H53A C53 H53B 107.8 . . ?
C25 C6 C7 123.2(2) . . ?
C5 C6 C25 118.2(2) . . ?
C5 C6 C7 118.5(2) . . ?
C20 C21 H21 118.4 . . ?
C20 C21 C22 123.1(2) . . ?
C22 C21 H21 118.4 . . ?
O2 C58 C59 114.0(2) . . ?
O2 C58 H58A 108.7 . . ?
O2 C58 H58B 108.7 . . ?
C59 C58 H58A 108.7 . . ?
C59 C58 H58B 108.7 . . ?
H58A C58 H58B 107.6 . . ?
C6 C5 H5 118.5 . . ?
C4 C5 C6 123.0(3) . . ?
C4 C5 H5 118.5 . . ?
C10 C36 C37 109.9(2) . . ?
C10 C36 C39 109.3(2) . . ?
C38 C36 C10 112.0(2) . . ?
C38 C36 C37 108.4(2) . . ?
C38 C36 C39 108.1(3) . . ?
C39 C36 C37 109.1(3) . . ?
N3 C60 C59 110.3(3) . . ?
N3 C60 H60 124.8 . . ?
C59 C60 H60 124.9 . . ?
C3 C4 C29 122.9(3) . . ?
C5 C4 C3 116.8(2) . . ?
C5 C4 C29 120.3(3) . . ?
O3 C56 H56A 110.3 . . ?
O3 C56 H56B 110.3 . . ?
O3 C56 C57 107.0(2) . . ?
H56A C56 H56B 108.6 . . ?
C57 C56 H56A 110.3 . . ?
C57 C56 H56B 110.3 . . ?
N6 C55 C54 110.0(3) . . ?
N6 C55 H55 125.0 . . ?
C54 C55 H55 125.0 . . ?
C23 C22 C21 116.5(2) . . ?
C23 C22 C47 120.2(2) . . ?
C21 C22 C47 123.2(2) . . ?
N1 C57 C56 112.1(2) . . ?
N1 C57 H57A 109.2 . . ?
N1 C57 H57B 109.2 . . ?
C56 C57 H57A 109.2 . . ?
C56 C57 H57B 109.2 . . ?
H57A C57 H57B 107.9 . . ?
C16 C40 C44 107.8(6) . . ?
C16 C40 C45 107.6(3) . . ?
C16 C40 C42 105.9(3) . . ?
C44 C40 C42 103.0(7) . . ?
C41 C40 C16 109.5(3) . . ?
C41 C40 C45 109.3(4) . . ?
C41 C40 C43 113.6(6) . . ?
C46 C40 C16 115.7(4) . . ?
C46 C40 C44 113.7(9) . . ?
C46 C40 C42 109.6(4) . . ?
C43 C40 C16 113.7(6) . . ?
C43 C40 C45 102.6(9) . . ?
C22 C47 C49 110.8(2) . . ?
C50 C47 C22 112.2(2) . . ?
C50 C47 C49 107.7(3) . . ?
C48 C47 C22 108.6(3) . . ?
C48 C47 C50 108.6(3) . . ?
C48 C47 C49 109.0(3) . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C44 H44A 109.5 . . ?
C40 C44 H44B 109.5 . . ?
C40 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C4 C29 C34 110.9(4) . . ?
C4 C29 C32 110.4(5) . . ?
C4 C29 C31 112.6(4) . . ?
C30 C29 C4 107.7(5) . . ?
C30 C29 C34 122.2(7) . . ?
C30 C29 C32 102.5(6) . . ?
C33 C29 C4 105.0(4) . . ?
C33 C29 C31 105.6(4) . . ?
C32 C29 C34 102.2(7) . . ?
C35 C29 C4 113.8(3) . . ?
C35 C29 C33 116.2(5) . . ?
C35 C29 C31 103.6(5) . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O5 C61 H61A 109.5 . . ?
O5 C61 H61B 109.5 . . ?
O5 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C62 O6 H6 109.5 . . ?
O6 C62 H62A 109.5 . . ?
O6 C62 H62B 109.5 . . ?
O6 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
H62D C62 H62E 109.5 . . ?
H62D C62 H62F 109.5 . . ?
H62E C62 H62F 109.5 . . ?
O7 C62 H62D 109.5 . . ?
O7 C62 H62E 109.5 . . ?
O7 C62 H62F 109.5 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C46 H46A 109.5 . . ?
C40 C46 H46B 109.5 . . ?
C40 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C33 H33A 109.5 . . ?
C29 C33 H33B 109.5 . . ?
C29 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C29 C34 H34A 109.5 . . ?
C29 C34 H34B 109.5 . . ?
C29 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C62 O7 H7 109.5 . . ?
C40 C45 H45A 109.5 . . ?
C40 C45 H45B 109.5 . . ?
C40 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C35 H35A 109.5 . . ?
C29 C35 H35B 109.5 . . ?
C29 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C25 C2 C1 -6.5(3) . . . . ?
O1 C25 C2 C3 177.0(2) . . . . ?
O1 C25 C6 C7 8.3(4) . . . . ?
O1 C25 C6 C5 -176.3(2) . . . . ?
O1 C51 C52 N4 69.1(3) . . . . ?
O3 C27 C14 C15 176.7(2) . . . . ?
O3 C27 C14 C13 -6.9(3) . . . . ?
O3 C27 C18 C17 -176.6(2) . . . . ?
O3 C27 C18 C19 7.3(4) . . . . ?
O3 C56 C57 N1 74.5(3) . . . . ?
O2 C28 C24 C1 3.1(4) . . . . ?
O2 C28 C24 C23 174.5(2) . . . . ?
O2 C28 C20 C19 5.4(4) . . . . ?
O2 C28 C20 C21 -171.9(2) . . . . ?
O4 C26 C8 C9 -169.7(2) . . . . ?
O4 C26 C8 C7 7.5(4) . . . . ?
O4 C26 C12 C11 170.6(2) . . . . ?
O4 C26 C12 C13 -3.2(4) . . . . ?
N4 N5 N6 C55 -0.6(3) . . . . ?
N4 C54 C53 O4 88.6(3) . . . . ?
N4 C54 C55 N6 -1.2(3) . . . . ?
N1 N2 N3 C60 -0.6(3) . . . . ?
N1 C59 C58 O2 82.7(3) . . . . ?
N1 C59 C60 N3 -0.8(3) . . . . ?
N5 N4 C54 C53 -171.9(2) . . . . ?
N5 N4 C54 C55 0.9(3) . . . . ?
N5 N4 C52 C51 94.5(3) . . . . ?
N5 N6 C55 C54 1.2(3) . . . . ?
N2 N1 C59 C58 -178.4(2) . . . . ?
N2 N1 C59 C60 0.4(3) . . . . ?
N2 N1 C57 C56 90.7(3) . . . . ?
N2 N3 C60 C59 0.8(4) . . . . ?
C11 C10 C9 C8 -1.2(4) . . . . ?
C11 C10 C36 C38 -1.4(4) . . . . ?
C11 C10 C36 C37 -121.9(3) . . . . ?
C11 C10 C36 C39 118.4(3) . . . . ?
C11 C12 C13 C14 -90.4(3) . . . . ?
C10 C11 C12 C26 -1.2(4) . . . . ?
C10 C11 C12 C13 172.8(2) . . . . ?
C27 O3 C56 C57 -159.1(2) . . . . ?
C27 C14 C15 C16 1.9(4) . . . . ?
C27 C14 C13 C12 -107.1(3) . . . . ?
C27 C18 C17 C16 -2.2(4) . . . . ?
C27 C18 C19 C20 95.4(3) . . . . ?
C28 O2 C58 C59 73.6(3) . . . . ?
C28 C24 C1 C2 85.5(3) . . . . ?
C28 C24 C23 C22 -3.2(4) . . . . ?
C28 C20 C19 C18 -81.1(3) . . . . ?
C28 C20 C21 C22 -2.2(4) . . . . ?
C14 C27 C18 C17 5.4(4) . . . . ?
C14 C27 C18 C19 -170.7(2) . . . . ?
C14 C15 C16 C17 1.2(4) . . . . ?
C14 C15 C16 C40 -178.7(2) . . . . ?
C26 O4 C53 C54 59.2(3) . . . . ?
C26 C8 C9 C10 -1.0(4) . . . . ?
C26 C8 C7 C6 -75.7(3) . . . . ?
C26 C12 C13 C14 83.3(3) . . . . ?
C25 O1 C51 C52 -155.6(2) . . . . ?
C25 C2 C1 C24 -111.2(3) . . . . ?
C25 C2 C3 C4 0.7(4) . . . . ?
C25 C6 C5 C4 -2.1(4) . . . . ?
C24 C28 C20 C19 178.5(2) . . . . ?
C24 C28 C20 C21 1.2(4) . . . . ?
C24 C23 C22 C21 2.3(4) . . . . ?
C24 C23 C22 C47 -173.7(3) . . . . ?
C18 C27 C14 C15 -5.3(4) . . . . ?
C18 C27 C14 C13 171.2(2) . . . . ?
C18 C17 C16 C15 -1.0(4) . . . . ?
C18 C17 C16 C40 178.8(2) . . . . ?
C8 C26 C12 C11 -1.1(4) . . . . ?
C8 C26 C12 C13 -174.9(2) . . . . ?
C8 C7 C6 C25 97.1(3) . . . . ?
C8 C7 C6 C5 -78.3(3) . . . . ?
C12 C11 C10 C9 2.3(4) . . . . ?
C12 C11 C10 C36 -175.0(2) . . . . ?
C12 C26 C8 C9 2.2(4) . . . . ?
C12 C26 C8 C7 179.4(2) . . . . ?
C9 C10 C36 C38 -178.7(3) . . . . ?
C9 C10 C36 C37 60.8(3) . . . . ?
C9 C10 C36 C39 -58.9(3) . . . . ?
C9 C8 C7 C6 101.4(3) . . . . ?
C15 C14 C13 C12 69.3(3) . . . . ?
C15 C16 C40 C44 -42.3(8) . . . . ?
C15 C16 C40 C41 92.6(4) . . . . ?
C15 C16 C40 C46 -170.9(4) . . . . ?
C15 C16 C40 C45 -148.8(4) . . . . ?
C15 C16 C40 C42 67.4(4) . . . . ?
C15 C16 C40 C43 -35.8(9) . . . . ?
C2 C25 C6 C7 -169.5(2) . . . . ?
C2 C25 C6 C5 5.9(4) . . . . ?
C2 C3 C4 C5 3.0(4) . . . . ?
C2 C3 C4 C29 -176.2(3) . . . . ?
C1 C24 C23 C22 168.4(2) . . . . ?
C1 C2 C3 C4 -175.9(2) . . . . ?
C51 O1 C25 C2 -106.6(3) . . . . ?
C51 O1 C25 C6 75.7(3) . . . . ?
C54 N4 N5 N6 -0.2(3) . . . . ?
C54 N4 C52 C51 -84.0(3) . . . . ?
C59 N1 N2 N3 0.1(3) . . . . ?
C59 N1 C57 C56 -85.5(3) . . . . ?
C17 C18 C19 C20 -80.7(3) . . . . ?
C17 C16 C40 C44 137.8(8) . . . . ?
C17 C16 C40 C41 -87.3(4) . . . . ?
C17 C16 C40 C46 9.2(5) . . . . ?
C17 C16 C40 C45 31.4(4) . . . . ?
C17 C16 C40 C42 -112.4(4) . . . . ?
C17 C16 C40 C43 144.4(8) . . . . ?
C52 N4 N5 N6 -179.0(2) . . . . ?
C52 N4 C54 C53 6.7(4) . . . . ?
C52 N4 C54 C55 179.5(3) . . . . ?
C13 C14 C15 C16 -174.7(2) . . . . ?
C20 C28 C24 C1 -170.0(2) . . . . ?
C20 C28 C24 C23 1.4(4) . . . . ?
C20 C21 C22 C23 0.5(4) . . . . ?
C20 C21 C22 C47 176.4(3) . . . . ?
C7 C8 C9 C10 -178.3(2) . . . . ?
C7 C6 C5 C4 173.5(2) . . . . ?
C23 C24 C1 C2 -85.8(3) . . . . ?
C23 C22 C47 C50 -169.1(3) . . . . ?
C23 C22 C47 C49 -48.7(4) . . . . ?
C23 C22 C47 C48 71.0(4) . . . . ?
C3 C2 C1 C24 65.2(3) . . . . ?
C3 C4 C29 C30 -130.1(6) . . . . ?
C3 C4 C29 C33 99.1(4) . . . . ?
C3 C4 C29 C34 6.0(6) . . . . ?
C3 C4 C29 C32 118.6(6) . . . . ?
C3 C4 C29 C31 -146.5(4) . . . . ?
C3 C4 C29 C35 -29.1(5) . . . . ?
C19 C18 C17 C16 174.1(2) . . . . ?
C19 C20 C21 C22 -179.5(2) . . . . ?
C53 O4 C26 C8 -103.3(3) . . . . ?
C53 O4 C26 C12 84.7(3) . . . . ?
C53 C54 C55 N6 171.3(3) . . . . ?
C6 C25 C2 C1 171.2(2) . . . . ?
C6 C25 C2 C3 -5.3(4) . . . . ?
C6 C5 C4 C3 -2.3(4) . . . . ?
C6 C5 C4 C29 177.0(3) . . . . ?
C21 C20 C19 C18 96.1(3) . . . . ?
C21 C22 C47 C50 15.2(4) . . . . ?
C21 C22 C47 C49 135.6(3) . . . . ?
C21 C22 C47 C48 -104.7(3) . . . . ?
C58 O2 C28 C24 83.5(3) . . . . ?
C58 O2 C28 C20 -103.2(3) . . . . ?
C58 C59 C60 N3 178.0(3) . . . . ?
C5 C4 C29 C30 50.6(6) . . . . ?
C5 C4 C29 C33 -80.1(4) . . . . ?
C5 C4 C29 C34 -173.2(5) . . . . ?
C5 C4 C29 C32 -60.6(7) . . . . ?
C5 C4 C29 C31 34.3(5) . . . . ?
C5 C4 C29 C35 151.7(4) . . . . ?
C36 C10 C9 C8 176.3(2) . . . . ?
C60 C59 C58 O2 -95.7(3) . . . . ?
C56 O3 C27 C14 -99.8(3) . . . . ?
C56 O3 C27 C18 82.2(3) . . . . ?
C55 C54 C53 O4 -82.3(4) . . . . ?
C57 N1 N2 N3 -176.9(2) . . . . ?
C57 N1 C59 C58 -2.0(5) . . . . ?
C57 N1 C59 C60 176.8(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: CH3OH'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ga385
_database_code_depnum_ccdc_archive 'CCDC 1987559'
loop_
_audit_author_name
_audit_author_address
'Stanislav Bezzubov'
;Kurnakov Institute of General and Inorganic Chemistry of Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2020-06-08 deposited with the CCDC.	2020-07-15 downloaded from the CCDC.
;
_audit_creation_date             2020-06-08
_audit_creation_method           
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C56 H70 N6 O4, 0.65(H2 O), 0.25(C2 H6 O)'
_chemical_formula_sum            'C56.50 H72.80 N6 O4.90'
_chemical_formula_weight         914.40
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   12.9522(10)
_cell_length_b                   18.5010(13)
_cell_length_c                   23.7564(15)
_cell_angle_alpha                75.737(2)
_cell_angle_beta                 83.236(2)
_cell_angle_gamma                87.838(3)
_cell_volume                     5478.6(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9866
_cell_measurement_temperature    150
_cell_measurement_theta_max      30.52
_cell_measurement_theta_min      2.25
_shelx_estimated_absorpt_T_max   0.991
_shelx_estimated_absorpt_T_min   0.985
_exptl_absorpt_coefficient_mu    0.071
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9208
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0617 before and 0.0518 after correction. The Ratio of minimum to maximum transmission is 0.9208. 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    1.109
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1972
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0455
_diffrn_reflns_av_unetI/netI     0.0595
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            54607
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.050
_diffrn_reflns_theta_max         25.050
_diffrn_reflns_theta_min         1.727
_diffrn_ambient_temperature      150
_diffrn_detector                 'Bruker PHOTON 100 CMOS'
_diffrn_detector_area_resol_mean 10.4
_diffrn_detector_type            'CMOS sensor'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       '3-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ω-scan
_diffrn_radiation_monochromator  'focusing mirrors'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_type              'Incoatec I\mS microsource'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13766
_reflns_number_total             19314
_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.bruker_data_scaling   'SADABS V2012/1 (Bruker AXS Inc.)'
_computing_cell_refinement       'APEX3 v.2017.3_0 (Bruker AXS, 2017)'
_computing_data_collection       'APEX3 v.2017.3_0 (Bruker AXS, 2017)'
_computing_data_reduction        'SAINT v8.38A (Bruker AXS, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.717
_refine_diff_density_min         -0.695
_refine_diff_density_rms         0.058
_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     1250
_refine_ls_number_reflns         19314
_refine_ls_number_restraints     33
_refine_ls_R_factor_all          0.0985
_refine_ls_R_factor_gt           0.0708
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0900P)²+4.4794P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1760
_refine_ls_wR_factor_ref         0.1921
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 O9-C126
 1.43 with sigma of 0.005
 C125-C126
 1.52 with sigma of 0.01
 C110-C106 \\sim C111-C106 \\sim C112-C106 \\sim C107-C106 \\sim C108-C106
\\sim C109-C106
 with sigma of 0.01
 C38-C37 \\sim C43-C37
 with sigma of 0.01
 C46B-C44 \\sim C46A-C44 \\sim C45A-C44 \\sim C45B-C44 \\sim C47B-C44 \\sim
C47A-C44
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C39) = Uanis(C40) = Uanis(C41) = Uanis(C42) = Uanis(C43) = Uanis(C38)
Uanis(C89) = Uanis(C94) = Uanis(C93) = Uanis(C92) = Uanis(C91) = Uanis(C90)
Uanis(C112) = Uanis(C111) = Uanis(C110) = Uanis(C109) = Uanis(C108) =
Uanis(C107)
Uanis(C100) = Uanis(C101) = Uanis(C102) = Uanis(C103) = Uanis(C104) =
Uanis(C105)
Uanis(O10) = Uanis(O11)
Uanis(O9) = Uanis(C126)
Uanis(C47A) = Uanis(C47B) = Uanis(C45B) = Uanis(C45A) = Uanis(C46B) =
Uanis(C46A)
4. Others
 Fixed Sof: C47B(0.62) H47A(0.62) H47B(0.62) H47C(0.62) C46B(0.38) H46A(0.38)
 H46B(0.38) H46C(0.38) C45B(0.38) H45A(0.38) H45B(0.38) H45C(0.38) C101(0.6)
 H10A(0.6) H10B(0.6) H10C(0.6) C108(0.5) H10D(0.5) H10E(0.5) H10F(0.5)
 C110(0.5) H11K(0.5) H11L(0.5) H11M(0.5) C104(0.4) H10G(0.4) H10H(0.4)
 H10I(0.4) C41(0.75) H41A(0.75) H41B(0.75) H41C(0.75) C43(0.75) H43A(0.75)
 H43B(0.75) H43C(0.75) C39(0.75) H39A(0.75) H39B(0.75) H39C(0.75) C102(0.4)
 H10J(0.4) H10K(0.4) H10L(0.4) C90(0.5) H90A(0.5) H90B(0.5) H90C(0.5) O12(0.5)
 H12L(0.5) H12M(0.5) C93(0.5) H93A(0.5) H93B(0.5) H93C(0.5) C91(0.5) H91A(0.5)
 H91B(0.5) H91C(0.5) C112(0.5) H11N(0.5) H11O(0.5) H11P(0.5) C107(0.5)
 H10M(0.5) H10N(0.5) H10O(0.5) C109(0.5) H10P(0.5) H10Q(0.5) H10R(0.5) C94(0.5)
 H94A(0.5) H94B(0.5) H94C(0.5) C111(0.5) H11Q(0.5) H11R(0.5) H11S(0.5) C89(0.5)
 H89A(0.5) H89B(0.5) H89C(0.5) C40(0.25) H40A(0.25) H40B(0.25) H40C(0.25)
 C38(0.25) H38A(0.25) H38B(0.25) H38C(0.25) C92(0.5) H92A(0.5) H92B(0.5)
 H92C(0.5) C42(0.25) H42A(0.25) H42B(0.25) H42C(0.25) O11(0.5) H11T(0.5)
 H11U(0.5) O9(0.5) H9A(0.5) C126(0.5) H12G(0.5) H12H(0.5) C125(0.5) H12I(0.5)
 H12J(0.5) H12K(0.5) C105(0.6) H10S(0.6) H10T(0.6) H10U(0.6) C103(0.6)
 H10V(0.6) H10W(0.6) H10X(0.6) C100(0.4) H10Y(0.4) H(0.4) HA(0.4) O10(0.3)
 H10Z(0.3) HB(0.3) C45A(0.62) H45D(0.62) H45E(0.62) H45F(0.62) C46A(0.62)
 H46D(0.62) H46E(0.62) H46F(0.62) C47A(0.38) H47D(0.38) H47E(0.38) H47F(0.38)
5.a Riding coordinates:
 O12(H12L,H12M), O11(H11T,H11U), O9(H9A), C125(H12I,H12J,H12K), O10(H10Z,HB)
5.b Secondary CH2 refined with riding coordinates:
 C66(H66A,H66B), C60(H60A,H60B), C124(H12A,H12B), C113(H11A,H11B), C78(H78A,
 H78B), C121(H12C,H12D), C114(H11C,H11D), C59(H59A,H59B), C54(H54A,H54B),
 C7(H7A,H7B), C48(H48A,H48B), C119(H11E,H11F), C118(H11G,H11H), C72(H72A,H72B),
 C115(H11I,H11J), C1(H1A,H1B), C13(H13A,H13B), C49(H49A,H49B), C19(H19A,H19B),
 C55(H55A,H55B), C120(H12E,H12F), C50(H50A,H50B), C56(H56A,H56B), C53(H53A,
 H53B), C126(H12G,H12H)
5.c Aromatic/amide H refined with riding coordinates:
 C64(H64), C62(H62), C117(H117), C68(H68), C9(H9), C122(H122), C70(H70),
 C76(H76), C5(H5), C80(H80), C21(H21), C82(H82), C11(H11), C3(H3), C15(H15),
 C57(H57), C52(H52), C74(H74), C23(H23), C17(H17)
5.d Idealised Me refined as rotating group:
 C96(H96A,H96B,H96C), C97(H97A,H97B,H97C), C98(H98A,H98B,H98C), C34(H34A,H34B,
 H34C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C31(H31A,H31B,H31C), C32(H32A,
 H32B,H32C), C47B(H47A,H47B,H47C), C30(H30A,H30B,H30C), C46B(H46A,H46B,H46C),
 C45B(H45A,H45B,H45C), C101(H10A,H10B,H10C), C108(H10D,H10E,H10F), C110(H11K,
 H11L,H11M), C104(H10G,H10H,H10I), C41(H41A,H41B,H41C), C43(H43A,H43B,H43C),
 C39(H39A,H39B,H39C), C102(H10J,H10K,H10L), C90(H90A,H90B,H90C), C93(H93A,H93B,
 H93C), C91(H91A,H91B,H91C), C112(H11N,H11O,H11P), C107(H10M,H10N,H10O),
 C109(H10P,H10Q,H10R), C94(H94A,H94B,H94C), C111(H11Q,H11R,H11S), C89(H89A,H89B,
 H89C), C40(H40A,H40B,H40C), C38(H38A,H38B,H38C), C92(H92A,H92B,H92C), C42(H42A,
 H42B,H42C), C105(H10S,H10T,H10U), C103(H10V,H10W,H10X), C100(H10Y,H,HA),
 C45A(H45D,H45E,H45F), C46A(H46D,H46E,H46F), C47A(H47D,H47E,H47F)
;
_atom_sites_solution_hydrogens   mixed
_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
O5 O -0.15367(13) 0.32026(9) 0.39094(7) 0.0212(4) Uani 1 1 d . . . . .
O6 O 0.05335(13) 0.39118(10) 0.39016(7) 0.0226(4) Uani 1 1 d . . . . .
O7 O 0.06451(14) 0.53432(10) 0.28571(7) 0.0233(4) Uani 1 1 d . . . . .
O8 O -0.11920(14) 0.44502(10) 0.27616(7) 0.0247(4) Uani 1 1 d . . . . .
O3 O 0.38311(14) 0.76920(10) 0.33128(7) 0.0239(4) Uani 1 1 d . . . . .
O2 O 0.43840(15) 0.92951(10) 0.32755(8) 0.0267(4) Uani 1 1 d . . . . .
O4 O 0.60220(14) 0.70234(10) 0.33801(8) 0.0268(4) Uani 1 1 d . . . . .
O1 O 0.66186(15) 0.86994(11) 0.32808(8) 0.0339(5) Uani 1 1 d . . . . .
N9 N -0.33600(17) 0.44794(12) 0.36072(10) 0.0241(5) Uani 1 1 d . . . . .
N7 N 0.06784(17) 0.54767(12) 0.41984(9) 0.0240(5) Uani 1 1 d . . . . .
N10 N -0.43669(18) 0.42986(14) 0.36539(11) 0.0327(6) Uani 1 1 d . . . . .
N4 N 0.28923(19) 0.83322(13) 0.43404(10) 0.0291(5) Uani 1 1 d . . . . .
N2 N 0.8174(2) 0.70480(14) 0.44510(10) 0.0338(6) Uani 1 1 d . . . . .
N12 N -0.46514(19) 0.44652(14) 0.31213(11) 0.0366(6) Uani 1 1 d . . . . .
N1 N 0.74005(18) 0.75293(13) 0.42976(10) 0.0305(6) Uani 1 1 d . . . . .
N11 N 0.1429(2) 0.59164(14) 0.42689(11) 0.0351(6) Uani 1 1 d . . . . .
N8 N 0.2083(2) 0.54877(16) 0.45938(11) 0.0405(6) Uani 1 1 d . . . . .
N3 N 0.9056(2) 0.74118(14) 0.42760(11) 0.0377(6) Uani 1 1 d . . . . .
C85 C -0.1074(2) 0.26747(14) 0.36313(11) 0.0210(5) Uani 1 1 d . . . . .
N5 N 0.2086(2) 0.87364(14) 0.45184(11) 0.0413(7) Uani 1 1 d . . . . .
C66 C 0.0226(2) 0.23629(14) 0.43886(11) 0.0225(6) Uani 1 1 d . . . . .
H66A H -0.021975 0.270514 0.457471 0.027 Uiso 1 1 calc R U . . .
H66B H 0.028071 0.188253 0.468103 0.027 Uiso 1 1 calc R U . . .
C60 C 0.2487(2) 0.45603(14) 0.33236(11) 0.0227(6) Uani 1 1 d . . . . .
H60A H 0.320681 0.472415 0.332143 0.027 Uiso 1 1 calc R U . . .
H60B H 0.200918 0.487472 0.352083 0.027 Uiso 1 1 calc R U . . .
C124 C 0.0220(2) 0.41151(15) 0.44420(12) 0.0250(6) Uani 1 1 d . . . . .
H12A H 0.032279 0.368431 0.477338 0.030 Uiso 1 1 calc R U . . .
H12B H -0.052810 0.424915 0.446532 0.030 Uiso 1 1 calc R U . . .
C123 C 0.0834(2) 0.47562(15) 0.44861(11) 0.0237(6) Uani 1 1 d . . . . .
C113 C -0.2523(2) 0.29742(15) 0.42275(11) 0.0235(6) Uani 1 1 d . . . . .
H11A H -0.244796 0.249855 0.452224 0.028 Uiso 1 1 calc R U . . .
H11B H -0.301254 0.289637 0.395792 0.028 Uiso 1 1 calc R U . . .
C84 C 0.14124(19) 0.34528(14) 0.39255(11) 0.0199(5) Uani 1 1 d . . . . .
C64 C 0.2181(2) 0.22415(14) 0.42004(11) 0.0232(6) Uani 1 1 d . . . . .
H64 H 0.211395 0.172731 0.439145 0.028 Uiso 1 1 calc R U . . .
C65 C 0.1297(2) 0.26955(14) 0.41845(11) 0.0213(5) Uani 1 1 d . . . . .
C67 C -0.0253(2) 0.22393(14) 0.38673(11) 0.0232(6) Uani 1 1 d . . . . .
C62 C 0.3231(2) 0.32729(15) 0.36778(11) 0.0234(6) Uani 1 1 d . . . . .
H62 H 0.389012 0.347020 0.350124 0.028 Uiso 1 1 calc R U . . .
C71 C -0.1422(2) 0.25879(14) 0.31157(11) 0.0239(6) Uani 1 1 d . . . . .
C61 C 0.2374(2) 0.37514(14) 0.36587(11) 0.0216(6) Uani 1 1 d . . . . .
N6 N 0.1234(2) 0.84488(15) 0.44143(13) 0.0479(7) Uani 1 1 d . . . . .
C63 C 0.3155(2) 0.25125(14) 0.39475(11) 0.0227(6) Uani 1 1 d . . . . .
C8 C 0.3670(2) 0.70122(14) 0.25903(11) 0.0240(6) Uani 1 1 d . . . . .
C25 C 0.6259(2) 0.69701(14) 0.28041(11) 0.0243(6) Uani 1 1 d . . . . .
C26 C 0.3422(2) 0.76372(14) 0.28107(11) 0.0226(6) Uani 1 1 d . . . . .
C87 C 0.1325(2) 0.50043(14) 0.24990(11) 0.0229(6) Uani 1 1 d . . . . .
C116 C -0.2993(2) 0.47809(14) 0.30417(12) 0.0252(6) Uani 1 1 d . . . . .
C78 C 0.0023(2) 0.52981(16) 0.17450(12) 0.0277(6) Uani 1 1 d . . . . .
H78A H -0.032041 0.558884 0.201392 0.033 Uiso 1 1 calc R U . . .
H78B H 0.014296 0.563683 0.135009 0.033 Uiso 1 1 calc R U . . .
C86 C -0.1227(2) 0.42464(15) 0.22373(11) 0.0245(6) Uani 1 1 d . . . . .
C121 C -0.0178(2) 0.57860(16) 0.38593(12) 0.0280(6) Uani 1 1 d . . . . .
H12C H -0.068428 0.603079 0.410045 0.034 Uiso 1 1 calc R U . . .
H12D H -0.053910 0.537280 0.376901 0.034 Uiso 1 1 calc R U . . .
C114 C -0.2938(2) 0.35771(15) 0.45263(11) 0.0271(6) Uani 1 1 d . . . . .
H11C H -0.256264 0.354544 0.487152 0.033 Uiso 1 1 calc R U . . .
H11D H -0.368168 0.348133 0.466819 0.033 Uiso 1 1 calc R U . . .
C117 C -0.3824(2) 0.47616(15) 0.27431(13) 0.0294(6) Uani 1 1 d . . . . .
H117 H -0.382257 0.493066 0.233159 0.035 Uiso 1 1 calc R U . . .
C79 C 0.1065(2) 0.49961(15) 0.19487(11) 0.0259(6) Uani 1 1 d . . . . .
C83 C 0.2241(2) 0.46630(14) 0.26955(11) 0.0241(6) Uani 1 1 d . . . . .
C58 C 0.2555(2) 0.77877(15) 0.41183(11) 0.0283(6) Uani 1 1 d . . . . .
C77 C -0.0682(2) 0.46672(15) 0.17285(11) 0.0267(6) Uani 1 1 d . . . . .
C68 C 0.0182(2) 0.17011(15) 0.35938(13) 0.0291(6) Uani 1 1 d . . . . .
H68 H 0.073324 0.139894 0.375777 0.035 Uiso 1 1 calc R U . . .
C9 C 0.3252(2) 0.69660(15) 0.20843(12) 0.0290(6) Uani 1 1 d . . . . .
H9 H 0.339995 0.653567 0.193715 0.035 Uiso 1 1 calc R U . . .
C59 C 0.3278(2) 0.72805(15) 0.38488(12) 0.0292(6) Uani 1 1 d . . . . .
H59A H 0.377972 0.704569 0.412491 0.035 Uiso 1 1 calc R U . . .
H59B H 0.287400 0.687943 0.377004 0.035 Uiso 1 1 calc R U . . .
C28 C 0.7157(2) 0.89819(16) 0.27356(12) 0.0279(6) Uani 1 1 d . . . . .
C122 C 0.1729(2) 0.47794(17) 0.47330(12) 0.0318(7) Uani 1 1 d . . . . .
H122 H 0.205379 0.436162 0.496701 0.038 Uiso 1 1 calc R U . . .
C54 C 0.3910(2) 0.97243(15) 0.36625(12) 0.0292(6) Uani 1 1 d . . . . .
H54A H 0.314930 0.975796 0.364565 0.035 Uiso 1 1 calc R U . . .
H54B H 0.419407 1.023559 0.354958 0.035 Uiso 1 1 calc R U . . .
C7 C 0.4454(2) 0.64303(14) 0.28498(12) 0.0266(6) Uani 1 1 d . . . . .
H7A H 0.427589 0.593697 0.279763 0.032 Uiso 1 1 calc R U . . .
H7B H 0.443489 0.639330 0.327382 0.032 Uiso 1 1 calc R U . . .
C48 C 0.6428(2) 0.64089(16) 0.37919(12) 0.0317(7) Uani 1 1 d . . . . .
H48A H 0.719582 0.638974 0.371643 0.038 Uiso 1 1 calc R U . . .
H48B H 0.614727 0.593343 0.375715 0.038 Uiso 1 1 calc R U . . .
C119 C 0.0990(2) 0.60498(14) 0.29006(12) 0.0270(6) Uani 1 1 d . . . . .
H11E H 0.108506 0.639857 0.250902 0.032 Uiso 1 1 calc R U . . .
H11F H 0.166269 0.599245 0.306703 0.032 Uiso 1 1 calc R U . . .
C118 C -0.1905(2) 0.50436(15) 0.28322(12) 0.0283(6) Uani 1 1 d . . . . .
H11G H -0.190287 0.541607 0.245297 0.034 Uiso 1 1 calc R U . . .
H11H H -0.166178 0.529414 0.311512 0.034 Uiso 1 1 calc R U . . .
C27 C 0.4331(2) 0.96498(14) 0.26936(11) 0.0264(6) Uani 1 1 d . . . . .
C72 C -0.2241(2) 0.31055(15) 0.28085(12) 0.0265(6) Uani 1 1 d . . . . .
H72A H -0.279379 0.280299 0.272634 0.032 Uiso 1 1 calc R U . . .
H72B H -0.256468 0.341391 0.306947 0.032 Uiso 1 1 calc R U . . .
C6 C 0.5542(2) 0.66509(14) 0.25459(12) 0.0260(6) Uani 1 1 d . . . . .
C70 C -0.0962(2) 0.20417(16) 0.28580(13) 0.0303(6) Uani 1 1 d . . . . .
H70 H -0.120398 0.197628 0.251175 0.036 Uiso 1 1 calc R U . . .
C76 C -0.0743(2) 0.44565(17) 0.12121(12) 0.0342(7) Uani 1 1 d . . . . .
H76 H -0.038052 0.474040 0.086111 0.041 Uiso 1 1 calc R U . . .
C95 C 0.4101(2) 0.19954(15) 0.39015(12) 0.0276(6) Uani 1 1 d . . . . .
C115 C -0.2832(2) 0.43639(16) 0.41364(12) 0.0294(6) Uani 1 1 d . . . . .
H11I H -0.312029 0.472142 0.436417 0.035 Uiso 1 1 calc R U . . .
H11J H -0.208432 0.447489 0.402019 0.035 Uiso 1 1 calc R U . . .
C12 C 0.2830(2) 0.82209(15) 0.25200(12) 0.0274(6) Uani 1 1 d . . . . .
C2 C 0.7202(2) 0.72462(15) 0.24914(12) 0.0283(6) Uani 1 1 d . . . . .
C20 C 0.6981(2) 0.97207(16) 0.24428(12) 0.0308(6) Uani 1 1 d . . . . .
C1 C 0.7932(2) 0.76887(16) 0.27376(13) 0.0306(6) Uani 1 1 d . . . . .
H1A H 0.776472 0.758674 0.316721 0.037 Uiso 1 1 calc R U . . .
H1B H 0.865805 0.752506 0.265370 0.037 Uiso 1 1 calc R U . . .
C24 C 0.7834(2) 0.85192(16) 0.24734(13) 0.0304(6) Uani 1 1 d . . . . .
C5 C 0.5816(2) 0.65759(15) 0.19791(12) 0.0292(6) Uani 1 1 d . . . . .
H5 H 0.533218 0.635519 0.180169 0.035 Uiso 1 1 calc R U . . .
C80 C 0.1766(2) 0.46813(16) 0.15829(12) 0.0327(7) Uani 1 1 d . . . . .
H80 H 0.158927 0.467427 0.120744 0.039 Uiso 1 1 calc R U . . .
C73 C -0.1767(2) 0.36088(16) 0.22425(12) 0.0267(6) Uani 1 1 d . . . . .
C13 C 0.2660(2) 0.89468(15) 0.27157(12) 0.0279(6) Uani 1 1 d . . . . .
H13A H 0.196812 0.915700 0.262420 0.033 Uiso 1 1 calc R U . . .
H13B H 0.267024 0.884099 0.314430 0.033 Uiso 1 1 calc R U . . .
C49 C 0.6106(2) 0.65245(18) 0.43962(12) 0.0364(7) Uani 1 1 d . . . . .
H49A H 0.648264 0.615844 0.468040 0.044 Uiso 1 1 calc R U . . .
H49B H 0.535350 0.642223 0.449876 0.044 Uiso 1 1 calc R U . . .
C19 C 0.6117(2) 1.01901(16) 0.26679(13) 0.0323(7) Uani 1 1 d . . . . .
H19A H 0.633231 1.071834 0.256860 0.039 Uiso 1 1 calc R U . . .
H19B H 0.598349 1.001914 0.309865 0.039 Uiso 1 1 calc R U . . .
C55 C 0.4148(2) 0.93336(16) 0.42757(12) 0.0331(7) Uani 1 1 d . . . . .
H55A H 0.488343 0.941799 0.431439 0.040 Uiso 1 1 calc R U . . .
H55B H 0.370665 0.955155 0.456273 0.040 Uiso 1 1 calc R U . . .
C14 C 0.3490(2) 0.95158(15) 0.24169(12) 0.0274(6) Uani 1 1 d . . . . .
C21 C 0.7553(2) 1.00042(17) 0.19036(13) 0.0356(7) Uani 1 1 d . . . . .
H21 H 0.744890 1.051035 0.170740 0.043 Uiso 1 1 calc R U . . .
C120 C 0.0172(2) 0.63462(15) 0.32930(12) 0.0313(7) Uani 1 1 d . . . . .
H12E H -0.043934 0.651038 0.307846 0.038 Uiso 1 1 calc R U . . .
H12F H 0.044965 0.678913 0.338614 0.038 Uiso 1 1 calc R U . . .
C82 C 0.2928(2) 0.43700(16) 0.23123(12) 0.0310(7) Uani 1 1 d . . . . .
H82 H 0.356565 0.415701 0.243887 0.037 Uiso 1 1 calc R U . . .
C4 C 0.6764(2) 0.68092(16) 0.16614(12) 0.0323(7) Uani 1 1 d . . . . .
C11 C 0.2436(2) 0.81485(16) 0.20160(13) 0.0330(7) Uani 1 1 d . . . . .
H11 H 0.201752 0.854088 0.181889 0.040 Uiso 1 1 calc R U . . .
C18 C 0.5128(2) 1.01249(15) 0.23966(12) 0.0288(6) Uani 1 1 d . . . . .
C69 C -0.0157(2) 0.15861(16) 0.30887(14) 0.0345(7) Uani 1 1 d . . . . .
C3 C 0.7442(2) 0.71496(16) 0.19250(12) 0.0326(7) Uani 1 1 d . . . . .
H3 H 0.809132 0.732249 0.171367 0.039 Uiso 1 1 calc R U . . .
C15 C 0.3436(2) 0.99097(16) 0.18401(12) 0.0322(7) Uani 1 1 d . . . . .
H15 H 0.286314 0.982698 0.164871 0.039 Uiso 1 1 calc R U . . .
C50 C 0.6313(2) 0.73034(19) 0.44562(13) 0.0386(8) Uani 1 1 d . . . . .
H50A H 0.587468 0.766455 0.420502 0.046 Uiso 1 1 calc R U . . .
H50B H 0.610230 0.732586 0.486592 0.046 Uiso 1 1 calc R U . . .
C10 C 0.2630(2) 0.75245(16) 0.17890(12) 0.0334(7) Uani 1 1 d . . . . .
C96 C 0.4001(2) 0.12747(16) 0.43828(14) 0.0359(7) Uani 1 1 d . . . . .
H96A H 0.391125 0.139419 0.476535 0.054 Uiso 1 1 calc R U . . .
H96B H 0.463156 0.097049 0.435129 0.054 Uiso 1 1 calc R U . . .
H96C H 0.339740 0.099672 0.434086 0.054 Uiso 1 1 calc R U . . .
C57 C 0.1498(2) 0.78690(17) 0.41762(13) 0.0369(7) Uani 1 1 d . . . . .
H57 H 0.102393 0.756396 0.406557 0.044 Uiso 1 1 calc R U . . .
C56 C 0.3954(2) 0.85007(16) 0.44122(13) 0.0344(7) Uani 1 1 d . . . . .
H56A H 0.444553 0.827557 0.415057 0.041 Uiso 1 1 calc R U . . .
H56B H 0.408999 0.827183 0.481966 0.041 Uiso 1 1 calc R U . . .
C52 C 0.8827(3) 0.81273(17) 0.40110(13) 0.0374(7) Uani 1 1 d . . . . .
H52 H 0.932255 0.850801 0.384387 0.045 Uiso 1 1 calc R U . . .
C51 C 0.7772(2) 0.82166(17) 0.40214(12) 0.0344(7) Uani 1 1 d . . . . .
C74 C -0.1808(2) 0.34244(17) 0.17118(12) 0.0350(7) Uani 1 1 d . . . . .
H74 H -0.218676 0.299599 0.170800 0.042 Uiso 1 1 calc R U . . .
C81 C 0.2717(2) 0.43767(17) 0.17481(13) 0.0359(7) Uani 1 1 d . . . . .
C16 C 0.4186(3) 1.04177(17) 0.15349(13) 0.0384(7) Uani 1 1 d . . . . .
C23 C 0.8383(2) 0.88316(17) 0.19370(13) 0.0355(7) Uani 1 1 d . . . . .
H23 H 0.885734 0.852503 0.176196 0.043 Uiso 1 1 calc R U . . .
C17 C 0.5033(3) 1.05085(17) 0.18215(13) 0.0373(7) Uani 1 1 d . . . . .
H17 H 0.556602 1.084435 0.161713 0.045 Uiso 1 1 calc R U . . .
C75 C -0.1319(3) 0.38422(18) 0.11885(13) 0.0392(8) Uani 1 1 d . . . . .
C97 C 0.4182(3) 0.18125(18) 0.33010(14) 0.0396(8) Uani 1 1 d . . . . .
H97A H 0.354732 0.156241 0.326655 0.059 Uiso 1 1 calc R U . . .
H97B H 0.478295 0.148347 0.326083 0.059 Uiso 1 1 calc R U . . .
H97C H 0.426851 0.227499 0.299262 0.059 Uiso 1 1 calc R U . . .
C98 C 0.5112(2) 0.23672(17) 0.39456(16) 0.0396(8) Uani 1 1 d . . . . .
H98A H 0.525015 0.279315 0.360849 0.059 Uiso 1 1 calc R U . . .
H98B H 0.568688 0.200655 0.395030 0.059 Uiso 1 1 calc R U . . .
H98C H 0.504769 0.254030 0.430638 0.059 Uiso 1 1 calc R U . . .
C22 C 0.8268(3) 0.95773(18) 0.16421(14) 0.0397(8) Uani 1 1 d . . . . .
C53 C 0.7101(3) 0.88492(18) 0.37548(13) 0.0416(8) Uani 1 1 d . . . . .
H53A H 0.655519 0.894376 0.405741 0.050 Uiso 1 1 calc R U . . .
H53B H 0.752718 0.930426 0.360847 0.050 Uiso 1 1 calc R U . . .
C29 C 0.7012(3) 0.67097(18) 0.10345(13) 0.0407(8) Uani 1 1 d . . . . .
C33 C 0.2199(3) 0.74888(19) 0.12210(14) 0.0456(8) Uani 1 1 d . . . . .
C37 C 0.4078(3) 1.0863(2) 0.09101(15) 0.0550(10) Uani 1 1 d D . . . .
C44 C 0.8908(3) 0.98787(18) 0.10514(15) 0.0549(10) Uani 1 1 d D . . . .
C88 C 0.3504(3) 0.4070(2) 0.13308(15) 0.0547(10) Uani 1 1 d . . . . .
C106 C -0.1422(3) 0.36414(19) 0.06120(14) 0.0573(10) Uani 1 1 d D . . . .
C99 C 0.0344(3) 0.0990(2) 0.27921(18) 0.0529(10) Uani 1 1 d . . . . .
C34 C 0.2520(4) 0.6772(2) 0.10389(17) 0.0702(13) Uani 1 1 d . . . . .
H34A H 0.327830 0.675456 0.095523 0.105 Uiso 1 1 calc R U . . .
H34B H 0.219960 0.675893 0.068789 0.105 Uiso 1 1 calc R U . . .
H34C H 0.228832 0.634242 0.135619 0.105 Uiso 1 1 calc R U . . .
C35 C 0.1008(3) 0.7529(3) 0.12968(18) 0.0682(12) Uani 1 1 d . . . . .
H35A H 0.073363 0.707849 0.157907 0.102 Uiso 1 1 calc R U . . .
H35B H 0.074768 0.756406 0.091988 0.102 Uiso 1 1 calc R U . . .
H35C H 0.078103 0.796884 0.144009 0.102 Uiso 1 1 calc R U . . .
C36 C 0.2606(4) 0.8162(2) 0.07322(15) 0.0690(13) Uani 1 1 d . . . . .
H36A H 0.238717 0.862431 0.084420 0.103 Uiso 1 1 calc R U . . .
H36B H 0.232333 0.815065 0.036947 0.103 Uiso 1 1 calc R U . . .
H36C H 0.336705 0.813812 0.067157 0.103 Uiso 1 1 calc R U . . .
C31 C 0.6962(4) 0.5878(2) 0.10415(17) 0.0683(12) Uani 1 1 d . . . . .
H31A H 0.747072 0.559666 0.128698 0.102 Uiso 1 1 calc R U . . .
H31B H 0.711934 0.581557 0.064234 0.102 Uiso 1 1 calc R U . . .
H31C H 0.626232 0.569075 0.119968 0.102 Uiso 1 1 calc R U . . .
C32 C 0.6220(4) 0.7138(3) 0.06641(16) 0.0831(16) Uani 1 1 d . . . . .
H32A H 0.552617 0.693959 0.082067 0.125 Uiso 1 1 calc R U . . .
H32B H 0.638095 0.708844 0.026176 0.125 Uiso 1 1 calc R U . . .
H32C H 0.623755 0.766594 0.066849 0.125 Uiso 1 1 calc R U . . .
C47B C 0.8636(8) 1.0686(3) 0.0766(4) 0.0744(12) Uani 0.62 1 d D . P A 1
H47A H 0.791675 1.071480 0.067112 0.112 Uiso 0.62 1 calc R U P A 1
H47B H 0.910613 1.086274 0.040711 0.112 Uiso 0.62 1 calc R U P A 1
H47C H 0.870912 1.099937 0.103675 0.112 Uiso 0.62 1 calc R U P A 1
C30 C 0.8107(4) 0.6971(3) 0.07660(19) 0.0912(17) Uani 1 1 d . . . . .
H30A H 0.815129 0.751135 0.071735 0.137 Uiso 1 1 calc R U . . .
H30B H 0.825576 0.685404 0.038402 0.137 Uiso 1 1 calc R U . . .
H30C H 0.861437 0.671672 0.102430 0.137 Uiso 1 1 calc R U . . .
C46B C 1.0088(6) 0.9760(13) 0.1042(6) 0.0744(12) Uani 0.38 1 d D . P A 2
H46A H 1.033031 0.993420 0.136084 0.112 Uiso 0.38 1 calc R U P A 2
H46B H 1.043395 1.004237 0.066718 0.112 Uiso 0.38 1 calc R U P A 2
H46C H 1.025288 0.922852 0.109141 0.112 Uiso 0.38 1 calc R U P A 2
C45B C 0.8389(9) 0.9560(7) 0.0617(5) 0.0744(12) Uani 0.38 1 d D . P A 2
H45A H 0.835283 0.901591 0.075483 0.112 Uiso 0.38 1 calc R U P A 2
H45B H 0.879727 0.969311 0.023247 0.112 Uiso 0.38 1 calc R U P A 2
H45C H 0.768440 0.976780 0.058659 0.112 Uiso 0.38 1 calc R U P A 2
C101 C -0.0519(7) 0.0412(7) 0.2803(6) 0.0896(16) Uani 0.6 1 d . . P B 1
H10A H -0.080404 0.019587 0.320823 0.134 Uiso 0.6 1 calc R U P B 1
H10B H -0.021466 0.001420 0.262734 0.134 Uiso 0.6 1 calc R U P B 1
H10C H -0.107565 0.066344 0.258047 0.134 Uiso 0.6 1 calc R U P B 1
C108 C -0.0924(9) 0.4175(5) 0.0073(3) 0.0780(13) Uani 0.5 1 d D . P C 1
H10D H -0.108214 0.468842 0.009909 0.117 Uiso 0.5 1 calc R U P C 1
H10E H -0.119693 0.408862 -0.027289 0.117 Uiso 0.5 1 calc R U P C 1
H10F H -0.016956 0.409508 0.003980 0.117 Uiso 0.5 1 calc R U P C 1
C110 C -0.1106(9) 0.2847(4) 0.0640(4) 0.0780(13) Uani 0.5 1 d D . P C 1
H11K H -0.036645 0.278205 0.069218 0.117 Uiso 0.5 1 calc R U P C 1
H11L H -0.122918 0.272199 0.027622 0.117 Uiso 0.5 1 calc R U P C 1
H11M H -0.151725 0.251807 0.097051 0.117 Uiso 0.5 1 calc R U P C 1
C104 C 0.1529(10) 0.0993(8) 0.2760(7) 0.0896(16) Uani 0.4 1 d . . P B 2
H10G H 0.178470 0.149570 0.256809 0.134 Uiso 0.4 1 calc R U P B 2
H10H H 0.182497 0.064119 0.253555 0.134 Uiso 0.4 1 calc R U P B 2
H10I H 0.173707 0.084521 0.315623 0.134 Uiso 0.4 1 calc R U P B 2
C41 C 0.3063(6) 1.1341(5) 0.0913(3) 0.1054(16) Uani 0.75 1 d . . P D 1
H41A H 0.246325 1.101283 0.105598 0.158 Uiso 0.75 1 calc R U P D 1
H41B H 0.298937 1.163331 0.051466 0.158 Uiso 0.75 1 calc R U P D 1
H41C H 0.309781 1.167964 0.116895 0.158 Uiso 0.75 1 calc R U P D 1
C43 C 0.4960(6) 1.1367(5) 0.0629(3) 0.1054(16) Uani 0.75 1 d D . P D 1
H43A H 0.505318 1.171691 0.086820 0.158 Uiso 0.75 1 calc R U P D 1
H43B H 0.480989 1.164545 0.023919 0.158 Uiso 0.75 1 calc R U P D 1
H43C H 0.559665 1.107037 0.059447 0.158 Uiso 0.75 1 calc R U P D 1
C39 C 0.3870(7) 1.0326(5) 0.0535(3) 0.1054(16) Uani 0.75 1 d . . P D 1
H39A H 0.446919 0.999060 0.051270 0.158 Uiso 0.75 1 calc R U P D 1
H39B H 0.376101 1.061386 0.014067 0.158 Uiso 0.75 1 calc R U P D 1
H39C H 0.324904 1.003308 0.071231 0.158 Uiso 0.75 1 calc R U P D 1
C102 C 0.0238(10) 0.1200(8) 0.2118(7) 0.0896(16) Uani 0.4 1 d . . P B 2
H10J H -0.043326 0.102746 0.205175 0.134 Uiso 0.4 1 calc R U P B 2
H10K H 0.080148 0.096142 0.191433 0.134 Uiso 0.4 1 calc R U P B 2
H10L H 0.027892 0.174273 0.196827 0.134 Uiso 0.4 1 calc R U P B 2
C90 C 0.3163(9) 0.4068(8) 0.0759(5) 0.0974(18) Uani 0.5 1 d . . P E 1
H90A H 0.250640 0.379809 0.082093 0.146 Uiso 0.5 1 calc R U P E 1
H90B H 0.369345 0.382278 0.053951 0.146 Uiso 0.5 1 calc R U P E 1
H90C H 0.306102 0.458311 0.053806 0.146 Uiso 0.5 1 calc R U P E 1
O12 O 0.4415(4) 0.5241(3) 0.4481(2) 0.0536(12) Uiso 0.5 1 d . . P . .
H12L H 0.377241 0.534553 0.454202 0.080 Uiso 0.5 1 d R U P . .
H12M H 0.443421 0.493513 0.426572 0.080 Uiso 0.5 1 d R U P . .
C93 C 0.4437(9) 0.3695(8) 0.1589(5) 0.0974(18) Uani 0.5 1 d . . P E 2
H93A H 0.482900 0.405498 0.171917 0.146 Uiso 0.5 1 calc R U P E 2
H93B H 0.487956 0.350217 0.129363 0.146 Uiso 0.5 1 calc R U P E 2
H93C H 0.421735 0.328201 0.192297 0.146 Uiso 0.5 1 calc R U P E 2
C91 C 0.3920(9) 0.4742(7) 0.0828(5) 0.0974(18) Uani 0.5 1 d . . P E 2
H91A H 0.334706 0.496888 0.060818 0.146 Uiso 0.5 1 calc R U P E 2
H91B H 0.445911 0.456626 0.056650 0.146 Uiso 0.5 1 calc R U P E 2
H91C H 0.421466 0.511231 0.099453 0.146 Uiso 0.5 1 calc R U P E 2
C112 C -0.2628(6) 0.3714(5) 0.0537(3) 0.0780(13) Uani 0.5 1 d D . P C 1
H11N H -0.301176 0.334081 0.084904 0.117 Uiso 0.5 1 calc R U P C 1
H11O H -0.273823 0.363054 0.015664 0.117 Uiso 0.5 1 calc R U P C 1
H11P H -0.287605 0.421406 0.055836 0.117 Uiso 0.5 1 calc R U P C 1
C107 C -0.1767(9) 0.4298(4) 0.0168(3) 0.0780(13) Uani 0.5 1 d D . P C 2
H10M H -0.250528 0.440025 0.026814 0.117 Uiso 0.5 1 calc R U P C 2
H10N H -0.166579 0.419147 -0.021865 0.117 Uiso 0.5 1 calc R U P C 2
H10O H -0.135760 0.473471 0.016388 0.117 Uiso 0.5 1 calc R U P C 2
C109 C -0.0273(6) 0.3507(5) 0.0357(3) 0.0780(13) Uani 0.5 1 d D . P C 2
H10P H 0.014587 0.394581 0.033255 0.117 Uiso 0.5 1 calc R U P C 2
H10Q H -0.027183 0.342152 -0.003444 0.117 Uiso 0.5 1 calc R U P C 2
H10R H 0.002159 0.306943 0.061319 0.117 Uiso 0.5 1 calc R U P C 2
C94 C 0.3857(9) 0.3277(7) 0.1649(5) 0.0974(18) Uani 0.5 1 d . . P E 1
H94A H 0.408719 0.329301 0.202445 0.146 Uiso 0.5 1 calc R U P E 1
H94B H 0.443213 0.310485 0.140656 0.146 Uiso 0.5 1 calc R U P E 1
H94C H 0.327305 0.293229 0.171792 0.146 Uiso 0.5 1 calc R U P E 1
C111 C -0.1882(9) 0.2886(4) 0.0675(4) 0.0780(13) Uani 0.5 1 d D . P C 2
H11Q H -0.155815 0.251696 0.097598 0.117 Uiso 0.5 1 calc R U P C 2
H11R H -0.175320 0.274439 0.030182 0.117 Uiso 0.5 1 calc R U P C 2
H11S H -0.263236 0.290525 0.078951 0.117 Uiso 0.5 1 calc R U P C 2
C89 C 0.2932(9) 0.3593(7) 0.1017(5) 0.0974(18) Uani 0.5 1 d . . P E 2
H89A H 0.268272 0.313423 0.129816 0.146 Uiso 0.5 1 calc R U P E 2
H89B H 0.341009 0.346521 0.070367 0.146 Uiso 0.5 1 calc R U P E 2
H89C H 0.233880 0.387608 0.085005 0.146 Uiso 0.5 1 calc R U P E 2
C40 C 0.315(2) 1.0639(16) 0.0643(9) 0.1054(16) Uani 0.25 1 d . . P D 2
H40A H 0.323184 1.011700 0.062317 0.158 Uiso 0.25 1 calc R U P D 2
H40B H 0.312654 1.095791 0.024868 0.158 Uiso 0.25 1 calc R U P D 2
H40C H 0.250539 1.070020 0.088726 0.158 Uiso 0.25 1 calc R U P D 2
C38 C 0.5087(12) 1.0750(15) 0.0548(7) 0.1054(16) Uani 0.25 1 d D . P D 2
H38A H 0.567372 1.087103 0.073266 0.158 Uiso 0.25 1 calc R U P D 2
H38B H 0.509363 1.107608 0.015430 0.158 Uiso 0.25 1 calc R U P D 2
H38C H 0.514592 1.022841 0.052328 0.158 Uiso 0.25 1 calc R U P D 2
C92 C 0.4480(8) 0.4585(7) 0.1194(5) 0.0974(18) Uani 0.5 1 d . . P E 1
H92A H 0.425969 0.510673 0.106916 0.146 Uiso 0.5 1 calc R U P E 1
H92B H 0.495599 0.445355 0.088147 0.146 Uiso 0.5 1 calc R U P E 1
H92C H 0.483458 0.451569 0.154617 0.146 Uiso 0.5 1 calc R U P E 1
C42 C 0.403(2) 1.1700(14) 0.0939(8) 0.1054(16) Uani 0.25 1 d . . P D 2
H42A H 0.347897 1.176508 0.124526 0.158 Uiso 0.25 1 calc R U P D 2
H42B H 0.386936 1.201384 0.056161 0.158 Uiso 0.25 1 calc R U P D 2
H42C H 0.469629 1.184428 0.102889 0.158 Uiso 0.25 1 calc R U P D 2
O11 O -0.0139(5) 0.9628(4) 0.4536(4) 0.092(2) Uani 0.5 1 d . . P F 1
H11T H 0.002071 0.920345 0.447206 0.138 Uiso 0.5 1 d R U P F 1
H11U H 0.041031 0.977035 0.463966 0.138 Uiso 0.5 1 d R U P F 1
O9 O -0.2066(5) 1.0013(3) 0.4874(3) 0.0928(19) Uani 0.5 1 d D . P G 1
H9A H -0.151898 0.977505 0.487362 0.139 Uiso 0.5 1 d R U P G 1
C126 C -0.2011(8) 1.0637(5) 0.4361(4) 0.0928(19) Uani 0.5 1 d D . P G 1
H12G H -0.135294 1.058323 0.411651 0.111 Uiso 0.5 1 calc R U P G 1
H12H H -0.195238 1.109659 0.449792 0.111 Uiso 0.5 1 calc R U P G 1
C125 C -0.2903(8) 1.0776(6) 0.3949(5) 0.098(4) Uani 0.5 1 d D . P G 1
H12I H -0.282812 1.126325 0.368939 0.147 Uiso 0.5 1 d R U P G 1
H12J H -0.356492 1.074435 0.418279 0.147 Uiso 0.5 1 d R U P G 1
H12K H -0.286262 1.040705 0.372519 0.147 Uiso 0.5 1 d R U P G 1
C105 C 0.1279(7) 0.0620(5) 0.3088(5) 0.0896(16) Uani 0.6 1 d . . P B 1
H10S H 0.174820 0.100423 0.312599 0.134 Uiso 0.6 1 calc R U P B 1
H10T H 0.164940 0.030509 0.285180 0.134 Uiso 0.6 1 calc R U P B 1
H10U H 0.104027 0.031143 0.347710 0.134 Uiso 0.6 1 calc R U P B 1
C103 C 0.0725(7) 0.1390(5) 0.2139(5) 0.0896(16) Uani 0.6 1 d . . P B 1
H10V H 0.013386 0.163983 0.194686 0.134 Uiso 0.6 1 calc R U P B 1
H10W H 0.102546 0.101946 0.193370 0.134 Uiso 0.6 1 calc R U P B 1
H10X H 0.125232 0.175959 0.213124 0.134 Uiso 0.6 1 calc R U P B 1
C100 C -0.0218(11) 0.0324(11) 0.2934(9) 0.0896(16) Uani 0.4 1 d . . P B 2
H10Y H -0.002660 0.000889 0.330358 0.134 Uiso 0.4 1 calc R U P B 2
H H -0.005608 0.006046 0.262324 0.134 Uiso 0.4 1 calc R U P B 2
HA H -0.096440 0.043760 0.297452 0.134 Uiso 0.4 1 calc R U P B 2
O10 O -0.0680(10) 0.9464(7) 0.4842(6) 0.092(2) Uani 0.3 1 d . . P H 2
H10Z H -0.057889 0.975444 0.505678 0.138 Uiso 0.3 1 d R U P H 2
HB H -0.133719 0.942714 0.487048 0.138 Uiso 0.3 1 d R U P H 2
C45A C 0.8837(6) 0.9357(4) 0.0644(3) 0.0744(12) Uani 0.62 1 d D . P A 1
H45D H 0.912908 0.886710 0.081676 0.112 Uiso 0.62 1 calc R U P A 1
H45E H 0.922901 0.956881 0.026359 0.112 Uiso 0.62 1 calc R U P A 1
H45F H 0.810687 0.930223 0.059171 0.112 Uiso 0.62 1 calc R U P A 1
C46A C 1.0065(5) 0.9808(8) 0.1179(3) 0.0744(12) Uani 0.62 1 d D . P A 1
H46D H 1.018402 1.013070 0.143536 0.112 Uiso 0.62 1 calc R U P A 1
H46E H 1.051889 0.996019 0.081034 0.112 Uiso 0.62 1 calc R U P A 1
H46F H 1.021931 0.928932 0.137013 0.112 Uiso 0.62 1 calc R U P A 1
C47A C 0.8883(14) 1.0740(4) 0.0886(6) 0.0744(12) Uani 0.38 1 d D . P A 2
H47D H 0.816619 1.091540 0.084466 0.112 Uiso 0.38 1 calc R U P A 2
H47E H 0.931855 1.092430 0.051515 0.112 Uiso 0.38 1 calc R U P A 2
H47F H 0.914821 1.092536 0.119318 0.112 Uiso 0.38 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O5 C85 1.389(3) . ?
O5 C113 1.428(3) . ?
O6 C124 1.435(3) . ?
O6 C84 1.392(3) . ?
O7 C87 1.392(3) . ?
O7 C119 1.429(3) . ?
O8 C86 1.393(3) . ?
O8 C118 1.436(3) . ?
O3 C26 1.388(3) . ?
O3 C59 1.436(3) . ?
O2 C54 1.429(3) . ?
O2 C27 1.385(3) . ?
O4 C25 1.393(3) . ?
O4 C48 1.433(3) . ?
O1 C28 1.385(3) . ?
O1 C53 1.438(4) . ?
N9 N10 1.344(3) . ?
N9 C116 1.357(3) . ?
N9 C115 1.467(3) . ?
N7 N11 1.341(3) . ?
N7 C123 1.359(3) . ?
N7 C121 1.464(3) . ?
N10 N12 1.319(3) . ?
N4 N5 1.349(3) . ?
N4 C58 1.354(4) . ?
N4 C56 1.459(4) . ?
N2 N1 1.337(3) . ?
N2 N3 1.319(4) . ?
N12 C117 1.353(4) . ?
N1 C50 1.463(4) . ?
N1 C51 1.356(4) . ?
N11 N8 1.321(4) . ?
N8 C122 1.354(4) . ?
N3 C52 1.357(4) . ?
C85 C67 1.395(4) . ?
C85 C71 1.401(4) . ?
N5 N6 1.318(4) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C66 C65 1.515(4) . ?
C66 C67 1.517(4) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C60 C61 1.516(4) . ?
C60 C83 1.527(4) . ?
C124 H12A 0.9900 . ?
C124 H12B 0.9900 . ?
C124 C123 1.484(4) . ?
C123 C122 1.366(4) . ?
C113 H11A 0.9900 . ?
C113 H11B 0.9900 . ?
C113 C114 1.514(4) . ?
C84 C65 1.391(4) . ?
C84 C61 1.397(4) . ?
C64 H64 0.9500 . ?
C64 C65 1.392(4) . ?
C64 C63 1.388(4) . ?
C67 C68 1.386(4) . ?
C62 H62 0.9500 . ?
C62 C61 1.391(4) . ?
C62 C63 1.397(4) . ?
C71 C72 1.529(4) . ?
C71 C70 1.388(4) . ?
N6 C57 1.347(4) . ?
C63 C95 1.536(4) . ?
C8 C26 1.395(4) . ?
C8 C9 1.397(4) . ?
C8 C7 1.519(4) . ?
C25 C6 1.393(4) . ?
C25 C2 1.396(4) . ?
C26 C12 1.388(4) . ?
C87 C79 1.392(4) . ?
C87 C83 1.398(4) . ?
C116 C117 1.363(4) . ?
C116 C118 1.496(4) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C78 C79 1.527(4) . ?
C78 C77 1.520(4) . ?
C86 C77 1.394(4) . ?
C86 C73 1.391(4) . ?
C121 H12C 0.9900 . ?
C121 H12D 0.9900 . ?
C121 C120 1.515(4) . ?
C114 H11C 0.9900 . ?
C114 H11D 0.9900 . ?
C114 C115 1.522(4) . ?
C117 H117 0.9500 . ?
C79 C80 1.394(4) . ?
C83 C82 1.389(4) . ?
C58 C59 1.502(4) . ?
C58 C57 1.366(4) . ?
C77 C76 1.387(4) . ?
C68 H68 0.9500 . ?
C68 C69 1.391(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.387(4) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C28 C20 1.396(4) . ?
C28 C24 1.402(4) . ?
C122 H122 0.9500 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C55 1.520(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C6 1.527(4) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C49 1.511(4) . ?
C119 H11E 0.9900 . ?
C119 H11F 0.9900 . ?
C119 C120 1.506(4) . ?
C118 H11G 0.9900 . ?
C118 H11H 0.9900 . ?
C27 C14 1.396(4) . ?
C27 C18 1.389(4) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C72 C73 1.512(4) . ?
C6 C5 1.391(4) . ?
C70 H70 0.9500 . ?
C70 C69 1.392(4) . ?
C76 H76 0.9500 . ?
C76 C75 1.398(4) . ?
C95 C96 1.526(4) . ?
C95 C97 1.536(4) . ?
C95 C98 1.528(4) . ?
C115 H11I 0.9900 . ?
C115 H11J 0.9900 . ?
C12 C13 1.526(4) . ?
C12 C11 1.393(4) . ?
C2 C1 1.527(4) . ?
C2 C3 1.398(4) . ?
C20 C19 1.519(4) . ?
C20 C21 1.393(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C24 1.516(4) . ?
C24 C23 1.385(4) . ?
C5 H5 0.9500 . ?
C5 C4 1.387(4) . ?
C80 H80 0.9500 . ?
C80 C81 1.393(4) . ?
C73 C74 1.392(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.518(4) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.519(5) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C18 1.521(4) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.519(4) . ?
C14 C15 1.393(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.385(4) . ?
C120 H12E 0.9900 . ?
C120 H12F 0.9900 . ?
C82 H82 0.9500 . ?
C82 C81 1.396(4) . ?
C4 C3 1.388(4) . ?
C4 C29 1.541(4) . ?
C11 H11 0.9500 . ?
C11 C10 1.393(4) . ?
C18 C17 1.393(4) . ?
C69 C99 1.534(4) . ?
C3 H3 0.9500 . ?
C15 H15 0.9500 . ?
C15 C16 1.386(4) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C10 C33 1.537(4) . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C57 H57 0.9500 . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C52 H52 0.9500 . ?
C52 C51 1.369(4) . ?
C51 C53 1.487(4) . ?
C74 H74 0.9500 . ?
C74 C75 1.387(4) . ?
C81 C88 1.530(4) . ?
C16 C17 1.394(5) . ?
C16 C37 1.529(4) . ?
C23 H23 0.9500 . ?
C23 C22 1.396(4) . ?
C17 H17 0.9500 . ?
C75 C106 1.526(4) . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C22 C44 1.530(4) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C29 C31 1.539(5) . ?
C29 C32 1.504(5) . ?
C29 C30 1.529(6) . ?
C33 C34 1.521(5) . ?
C33 C35 1.533(6) . ?
C33 C36 1.539(5) . ?
C37 C41 1.558(9) . ?
C37 C43 1.488(7) . ?
C37 C39 1.537(10) . ?
C37 C40 1.54(3) . ?
C37 C38 1.515(11) . ?
C37 C42 1.57(3) . ?
C44 C47B 1.528(6) . ?
C44 C46B 1.534(7) . ?
C44 C45B 1.536(7) . ?
C44 C45A 1.538(6) . ?
C44 C46A 1.557(6) . ?
C44 C47A 1.543(7) . ?
C88 C90 1.478(12) . ?
C88 C93 1.489(12) . ?
C88 C91 1.557(13) . ?
C88 C94 1.556(13) . ?
C88 C89 1.546(14) . ?
C88 C92 1.565(13) . ?
C106 C108 1.504(6) . ?
C106 C110 1.498(6) . ?
C106 C112 1.589(7) . ?
C106 C107 1.492(6) . ?
C106 C109 1.574(7) . ?
C106 C111 1.506(6) . ?
C99 C101 1.570(12) . ?
C99 C104 1.528(14) . ?
C99 C102 1.573(17) . ?
C99 C105 1.527(10) . ?
C99 C103 1.574(12) . ?
C99 C100 1.40(2) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C47B H47A 0.9800 . ?
C47B H47B 0.9800 . ?
C47B H47C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C46B H46A 0.9800 . ?
C46B H46B 0.9800 . ?
C46B H46C 0.9800 . ?
C45B H45A 0.9800 . ?
C45B H45B 0.9800 . ?
C45B H45C 0.9800 . ?
C101 H10A 0.9800 . ?
C101 H10B 0.9800 . ?
C101 H10C 0.9800 . ?
C108 H10D 0.9800 . ?
C108 H10E 0.9800 . ?
C108 H10F 0.9800 . ?
C110 H11K 0.9800 . ?
C110 H11L 0.9800 . ?
C110 H11M 0.9800 . ?
C104 H10G 0.9800 . ?
C104 H10H 0.9800 . ?
C104 H10I 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C102 H10J 0.9800 . ?
C102 H10K 0.9800 . ?
C102 H10L 0.9800 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
O12 H12L 0.8506 . ?
O12 H12M 0.8493 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C112 H11N 0.9800 . ?
C112 H11O 0.9800 . ?
C112 H11P 0.9800 . ?
C107 H10M 0.9800 . ?
C107 H10N 0.9800 . ?
C107 H10O 0.9800 . ?
C109 H10P 0.9800 . ?
C109 H10Q 0.9800 . ?
C109 H10R 0.9800 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C111 H11Q 0.9800 . ?
C111 H11R 0.9800 . ?
C111 H11S 0.9800 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
O11 H11T 0.8506 . ?
O11 H11U 0.8495 . ?
O9 H9A 0.8196 . ?
O9 C126 1.454(5) . ?
C126 H12G 0.9900 . ?
C126 H12H 0.9900 . ?
C126 C125 1.574(8) . ?
C125 H12I 0.9597 . ?
C125 H12J 0.9598 . ?
C125 H12K 0.9602 . ?
C105 H10S 0.9800 . ?
C105 H10T 0.9800 . ?
C105 H10U 0.9800 . ?
C103 H10V 0.9800 . ?
C103 H10W 0.9800 . ?
C103 H10X 0.9800 . ?
C100 H10Y 0.9800 . ?
C100 H 0.9800 . ?
C100 HA 0.9800 . ?
O10 H10Z 0.8498 . ?
O10 HB 0.8501 . ?
C45A H45D 0.9800 . ?
C45A H45E 0.9800 . ?
C45A H45F 0.9800 . ?
C46A H46D 0.9800 . ?
C46A H46E 0.9800 . ?
C46A H46F 0.9800 . ?
C47A H47D 0.9800 . ?
C47A H47E 0.9800 . ?
C47A H47F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C85 O5 C113 113.02(19) . . ?
C84 O6 C124 112.76(19) . . ?
C87 O7 C119 113.9(2) . . ?
C86 O8 C118 113.2(2) . . ?
C26 O3 C59 114.6(2) . . ?
C27 O2 C54 112.39(19) . . ?
C25 O4 C48 112.68(19) . . ?
C28 O1 C53 113.8(2) . . ?
N10 N9 C116 110.9(2) . . ?
N10 N9 C115 119.6(2) . . ?
C116 N9 C115 129.5(2) . . ?
N11 N7 C123 111.0(2) . . ?
N11 N7 C121 121.0(2) . . ?
C123 N7 C121 128.0(2) . . ?
N12 N10 N9 107.3(2) . . ?
N5 N4 C58 110.9(2) . . ?
N5 N4 C56 120.2(2) . . ?
C58 N4 C56 128.8(2) . . ?
N3 N2 N1 107.6(2) . . ?
N10 N12 C117 108.1(2) . . ?
N2 N1 C50 120.9(2) . . ?
N2 N1 C51 111.2(2) . . ?
C51 N1 C50 127.7(2) . . ?
N8 N11 N7 107.4(2) . . ?
N11 N8 C122 108.1(2) . . ?
N2 N3 C52 108.0(2) . . ?
O5 C85 C67 119.3(2) . . ?
O5 C85 C71 120.2(2) . . ?
C67 C85 C71 120.5(2) . . ?
N6 N5 N4 106.8(2) . . ?
H66A C66 H66B 108.3 . . ?
C65 C66 H66A 109.8 . . ?
C65 C66 H66B 109.8 . . ?
C65 C66 C67 109.2(2) . . ?
C67 C66 H66A 109.8 . . ?
C67 C66 H66B 109.8 . . ?
H60A C60 H60B 108.0 . . ?
C61 C60 H60A 109.5 . . ?
C61 C60 H60B 109.5 . . ?
C61 C60 C83 110.9(2) . . ?
C83 C60 H60A 109.5 . . ?
C83 C60 H60B 109.5 . . ?
O6 C124 H12A 109.5 . . ?
O6 C124 H12B 109.5 . . ?
O6 C124 C123 110.7(2) . . ?
H12A C124 H12B 108.1 . . ?
C123 C124 H12A 109.5 . . ?
C123 C124 H12B 109.5 . . ?
N7 C123 C124 124.7(2) . . ?
N7 C123 C122 103.7(2) . . ?
C122 C123 C124 131.0(3) . . ?
O5 C113 H11A 110.0 . . ?
O5 C113 H11B 110.0 . . ?
O5 C113 C114 108.5(2) . . ?
H11A C113 H11B 108.4 . . ?
C114 C113 H11A 110.0 . . ?
C114 C113 H11B 110.0 . . ?
O6 C84 C61 119.6(2) . . ?
C65 C84 O6 118.8(2) . . ?
C65 C84 C61 121.5(2) . . ?
C65 C64 H64 118.8 . . ?
C63 C64 H64 118.8 . . ?
C63 C64 C65 122.4(2) . . ?
C84 C65 C66 120.7(2) . . ?
C84 C65 C64 118.2(2) . . ?
C64 C65 C66 120.8(2) . . ?
C85 C67 C66 122.6(2) . . ?
C68 C67 C85 118.6(2) . . ?
C68 C67 C66 118.6(2) . . ?
C61 C62 H62 118.8 . . ?
C61 C62 C63 122.3(2) . . ?
C63 C62 H62 118.8 . . ?
C85 C71 C72 122.2(2) . . ?
C70 C71 C85 118.7(2) . . ?
C70 C71 C72 119.0(2) . . ?
C84 C61 C60 121.9(2) . . ?
C62 C61 C60 120.0(2) . . ?
C62 C61 C84 118.0(2) . . ?
N5 N6 C57 108.8(3) . . ?
C64 C63 C62 117.4(2) . . ?
C64 C63 C95 122.2(2) . . ?
C62 C63 C95 120.1(2) . . ?
C26 C8 C9 118.1(2) . . ?
C26 C8 C7 121.8(2) . . ?
C9 C8 C7 119.9(2) . . ?
O4 C25 C2 119.7(2) . . ?
C6 C25 O4 119.3(2) . . ?
C6 C25 C2 121.0(2) . . ?
O3 C26 C8 118.8(2) . . ?
O3 C26 C12 119.6(2) . . ?
C12 C26 C8 121.4(2) . . ?
O7 C87 C83 120.4(2) . . ?
C79 C87 O7 118.9(2) . . ?
C79 C87 C83 120.7(2) . . ?
N9 C116 C117 103.8(2) . . ?
N9 C116 C118 125.1(2) . . ?
C117 C116 C118 131.0(3) . . ?
H78A C78 H78B 108.0 . . ?
C79 C78 H78A 109.4 . . ?
C79 C78 H78B 109.4 . . ?
C77 C78 H78A 109.4 . . ?
C77 C78 H78B 109.4 . . ?
C77 C78 C79 111.0(2) . . ?
O8 C86 C77 119.1(2) . . ?
C73 C86 O8 118.9(2) . . ?
C73 C86 C77 121.9(2) . . ?
N7 C121 H12C 108.9 . . ?
N7 C121 H12D 108.9 . . ?
N7 C121 C120 113.3(2) . . ?
H12C C121 H12D 107.7 . . ?
C120 C121 H12C 108.9 . . ?
C120 C121 H12D 108.9 . . ?
C113 C114 H11C 108.7 . . ?
C113 C114 H11D 108.7 . . ?
C113 C114 C115 114.0(2) . . ?
H11C C114 H11D 107.6 . . ?
C115 C114 H11C 108.7 . . ?
C115 C114 H11D 108.7 . . ?
N12 C117 C116 109.7(3) . . ?
N12 C117 H117 125.1 . . ?
C116 C117 H117 125.1 . . ?
C87 C79 C78 121.8(2) . . ?
C87 C79 C80 118.7(3) . . ?
C80 C79 C78 119.4(2) . . ?
C87 C83 C60 122.6(2) . . ?
C82 C83 C60 118.7(2) . . ?
C82 C83 C87 118.6(2) . . ?
N4 C58 C59 123.1(3) . . ?
N4 C58 C57 104.0(3) . . ?
C57 C58 C59 132.8(3) . . ?
C86 C77 C78 121.2(2) . . ?
C76 C77 C78 120.9(2) . . ?
C76 C77 C86 117.8(3) . . ?
C67 C68 H68 118.7 . . ?
C67 C68 C69 122.6(3) . . ?
C69 C68 H68 118.7 . . ?
C8 C9 H9 118.8 . . ?
C10 C9 C8 122.5(3) . . ?
C10 C9 H9 118.8 . . ?
O3 C59 C58 110.4(2) . . ?
O3 C59 H59A 109.6 . . ?
O3 C59 H59B 109.6 . . ?
C58 C59 H59A 109.6 . . ?
C58 C59 H59B 109.6 . . ?
H59A C59 H59B 108.1 . . ?
O1 C28 C20 119.1(2) . . ?
O1 C28 C24 120.1(2) . . ?
C20 C28 C24 120.8(3) . . ?
N8 C122 C123 109.7(3) . . ?
N8 C122 H122 125.1 . . ?
C123 C122 H122 125.1 . . ?
O2 C54 H54A 110.2 . . ?
O2 C54 H54B 110.2 . . ?
O2 C54 C55 107.5(2) . . ?
H54A C54 H54B 108.5 . . ?
C55 C54 H54A 110.2 . . ?
C55 C54 H54B 110.2 . . ?
C8 C7 H7A 109.8 . . ?
C8 C7 H7B 109.8 . . ?
C8 C7 C6 109.5(2) . . ?
H7A C7 H7B 108.2 . . ?
C6 C7 H7A 109.8 . . ?
C6 C7 H7B 109.8 . . ?
O4 C48 H48A 110.2 . . ?
O4 C48 H48B 110.2 . . ?
O4 C48 C49 107.6(2) . . ?
H48A C48 H48B 108.5 . . ?
C49 C48 H48A 110.2 . . ?
C49 C48 H48B 110.2 . . ?
O7 C119 H11E 110.2 . . ?
O7 C119 H11F 110.2 . . ?
O7 C119 C120 107.5(2) . . ?
H11E C119 H11F 108.5 . . ?
C120 C119 H11E 110.2 . . ?
C120 C119 H11F 110.2 . . ?
O8 C118 C116 113.1(2) . . ?
O8 C118 H11G 109.0 . . ?
O8 C118 H11H 109.0 . . ?
C116 C118 H11G 109.0 . . ?
C116 C118 H11H 109.0 . . ?
H11G C118 H11H 107.8 . . ?
O2 C27 C14 119.6(2) . . ?
O2 C27 C18 118.9(3) . . ?
C18 C27 C14 121.5(3) . . ?
C71 C72 H72A 109.4 . . ?
C71 C72 H72B 109.4 . . ?
H72A C72 H72B 108.0 . . ?
C73 C72 C71 111.2(2) . . ?
C73 C72 H72A 109.4 . . ?
C73 C72 H72B 109.4 . . ?
C25 C6 C7 122.1(2) . . ?
C5 C6 C25 118.2(3) . . ?
C5 C6 C7 119.6(3) . . ?
C71 C70 H70 118.8 . . ?
C71 C70 C69 122.3(3) . . ?
C69 C70 H70 118.8 . . ?
C77 C76 H76 118.7 . . ?
C77 C76 C75 122.5(3) . . ?
C75 C76 H76 118.7 . . ?
C63 C95 C97 108.0(2) . . ?
C96 C95 C63 111.8(2) . . ?
C96 C95 C97 109.6(2) . . ?
C96 C95 C98 107.5(2) . . ?
C98 C95 C63 111.9(2) . . ?
C98 C95 C97 108.0(3) . . ?
N9 C115 C114 113.8(2) . . ?
N9 C115 H11I 108.8 . . ?
N9 C115 H11J 108.8 . . ?
C114 C115 H11I 108.8 . . ?
C114 C115 H11J 108.8 . . ?
H11I C115 H11J 107.7 . . ?
C26 C12 C13 122.0(2) . . ?
C26 C12 C11 118.1(3) . . ?
C11 C12 C13 119.8(2) . . ?
C25 C2 C1 121.7(2) . . ?
C25 C2 C3 118.4(3) . . ?
C3 C2 C1 119.8(3) . . ?
C28 C20 C19 121.7(3) . . ?
C21 C20 C28 118.4(3) . . ?
C21 C20 C19 119.6(3) . . ?
C2 C1 H1A 109.4 . . ?
C2 C1 H1B 109.4 . . ?
H1A C1 H1B 108.0 . . ?
C24 C1 C2 111.2(2) . . ?
C24 C1 H1A 109.4 . . ?
C24 C1 H1B 109.4 . . ?
C28 C24 C1 122.4(3) . . ?
C23 C24 C28 118.1(3) . . ?
C23 C24 C1 119.4(3) . . ?
C6 C5 H5 118.6 . . ?
C4 C5 C6 122.9(3) . . ?
C4 C5 H5 118.6 . . ?
C79 C80 H80 118.8 . . ?
C81 C80 C79 122.4(3) . . ?
C81 C80 H80 118.8 . . ?
C86 C73 C72 121.3(2) . . ?
C86 C73 C74 117.9(3) . . ?
C74 C73 C72 120.7(3) . . ?
C12 C13 H13A 109.3 . . ?
C12 C13 H13B 109.3 . . ?
H13A C13 H13B 107.9 . . ?
C14 C13 C12 111.7(2) . . ?
C14 C13 H13A 109.3 . . ?
C14 C13 H13B 109.3 . . ?
C48 C49 H49A 108.7 . . ?
C48 C49 H49B 108.7 . . ?
C48 C49 C50 114.1(3) . . ?
H49A C49 H49B 107.6 . . ?
C50 C49 H49A 108.7 . . ?
C50 C49 H49B 108.7 . . ?
C20 C19 H19A 109.6 . . ?
C20 C19 H19B 109.6 . . ?
C20 C19 C18 110.2(2) . . ?
H19A C19 H19B 108.1 . . ?
C18 C19 H19A 109.6 . . ?
C18 C19 H19B 109.6 . . ?
C54 C55 H55A 109.3 . . ?
C54 C55 H55B 109.3 . . ?
H55A C55 H55B 107.9 . . ?
C56 C55 C54 111.8(2) . . ?
C56 C55 H55A 109.3 . . ?
C56 C55 H55B 109.3 . . ?
C27 C14 C13 122.5(2) . . ?
C15 C14 C27 118.0(3) . . ?
C15 C14 C13 119.5(3) . . ?
C20 C21 H21 118.7 . . ?
C22 C21 C20 122.6(3) . . ?
C22 C21 H21 118.7 . . ?
C121 C120 H12E 108.8 . . ?
C121 C120 H12F 108.8 . . ?
C119 C120 C121 113.9(2) . . ?
C119 C120 H12E 108.8 . . ?
C119 C120 H12F 108.8 . . ?
H12E C120 H12F 107.7 . . ?
C83 C82 H82 118.8 . . ?
C83 C82 C81 122.5(3) . . ?
C81 C82 H82 118.8 . . ?
C5 C4 C3 117.3(3) . . ?
C5 C4 C29 120.0(3) . . ?
C3 C4 C29 122.6(3) . . ?
C12 C11 H11 118.6 . . ?
C10 C11 C12 122.7(3) . . ?
C10 C11 H11 118.6 . . ?
C27 C18 C19 121.8(2) . . ?
C27 C18 C17 118.0(3) . . ?
C17 C18 C19 120.1(3) . . ?
C68 C69 C70 117.2(3) . . ?
C68 C69 C99 121.5(3) . . ?
C70 C69 C99 121.3(3) . . ?
C2 C3 H3 118.9 . . ?
C4 C3 C2 122.1(3) . . ?
C4 C3 H3 118.9 . . ?
C14 C15 H15 118.8 . . ?
C16 C15 C14 122.5(3) . . ?
C16 C15 H15 118.8 . . ?
N1 C50 C49 113.9(2) . . ?
N1 C50 H50A 108.8 . . ?
N1 C50 H50B 108.8 . . ?
C49 C50 H50A 108.8 . . ?
C49 C50 H50B 108.8 . . ?
H50A C50 H50B 107.7 . . ?
C9 C10 C11 117.1(3) . . ?
C9 C10 C33 122.7(3) . . ?
C11 C10 C33 120.2(3) . . ?
C95 C96 H96A 109.5 . . ?
C95 C96 H96B 109.5 . . ?
C95 C96 H96C 109.5 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
N6 C57 C58 109.4(3) . . ?
N6 C57 H57 125.3 . . ?
C58 C57 H57 125.3 . . ?
N4 C56 C55 112.4(2) . . ?
N4 C56 H56A 109.1 . . ?
N4 C56 H56B 109.1 . . ?
C55 C56 H56A 109.1 . . ?
C55 C56 H56B 109.1 . . ?
H56A C56 H56B 107.8 . . ?
N3 C52 H52 125.2 . . ?
N3 C52 C51 109.6(3) . . ?
C51 C52 H52 125.2 . . ?
N1 C51 C52 103.6(3) . . ?
N1 C51 C53 123.4(3) . . ?
C52 C51 C53 132.7(3) . . ?
C73 C74 H74 118.7 . . ?
C75 C74 C73 122.5(3) . . ?
C75 C74 H74 118.7 . . ?
C80 C81 C82 117.0(3) . . ?
C80 C81 C88 121.9(3) . . ?
C82 C81 C88 121.1(3) . . ?
C15 C16 C17 117.4(3) . . ?
C15 C16 C37 120.9(3) . . ?
C17 C16 C37 121.7(3) . . ?
C24 C23 H23 118.6 . . ?
C24 C23 C22 122.9(3) . . ?
C22 C23 H23 118.6 . . ?
C18 C17 C16 122.4(3) . . ?
C18 C17 H17 118.8 . . ?
C16 C17 H17 118.8 . . ?
C76 C75 C106 121.8(3) . . ?
C74 C75 C76 117.2(3) . . ?
C74 C75 C106 120.9(3) . . ?
C95 C97 H97A 109.5 . . ?
C95 C97 H97B 109.5 . . ?
C95 C97 H97C 109.5 . . ?
H97A C97 H97B 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C95 C98 H98A 109.5 . . ?
C95 C98 H98B 109.5 . . ?
C95 C98 H98C 109.5 . . ?
H98A C98 H98B 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C21 C22 C23 117.0(3) . . ?
C21 C22 C44 123.4(3) . . ?
C23 C22 C44 119.5(3) . . ?
O1 C53 C51 111.8(3) . . ?
O1 C53 H53A 109.3 . . ?
O1 C53 H53B 109.3 . . ?
C51 C53 H53A 109.3 . . ?
C51 C53 H53B 109.3 . . ?
H53A C53 H53B 107.9 . . ?
C31 C29 C4 109.6(3) . . ?
C32 C29 C4 108.8(3) . . ?
C32 C29 C31 109.4(4) . . ?
C32 C29 C30 109.9(4) . . ?
C30 C29 C4 112.3(3) . . ?
C30 C29 C31 106.8(3) . . ?
C10 C33 C36 108.8(3) . . ?
C34 C33 C10 112.0(3) . . ?
C34 C33 C35 107.9(3) . . ?
C34 C33 C36 109.3(3) . . ?
C35 C33 C10 110.4(3) . . ?
C35 C33 C36 108.4(3) . . ?
C16 C37 C41 108.8(3) . . ?
C16 C37 C39 109.5(4) . . ?
C16 C37 C40 114.6(8) . . ?
C16 C37 C42 105.3(7) . . ?
C43 C37 C16 115.1(4) . . ?
C43 C37 C41 108.3(5) . . ?
C43 C37 C39 111.3(5) . . ?
C39 C37 C41 103.3(5) . . ?
C40 C37 C42 112.6(14) . . ?
C38 C37 C16 106.3(7) . . ?
C38 C37 C40 110.2(15) . . ?
C38 C37 C42 107.4(14) . . ?
C22 C44 C46B 115.7(6) . . ?
C22 C44 C45B 104.8(5) . . ?
C22 C44 C45A 110.7(4) . . ?
C22 C44 C46A 105.6(4) . . ?
C22 C44 C47A 110.4(7) . . ?
C47B C44 C22 113.0(5) . . ?
C47B C44 C45A 112.3(5) . . ?
C47B C44 C46A 110.7(7) . . ?
C46B C44 C45B 115.9(8) . . ?
C46B C44 C47A 98.7(11) . . ?
C45B C44 C47A 111.4(8) . . ?
C45A C44 C46A 103.9(6) . . ?
C81 C88 C91 107.6(4) . . ?
C81 C88 C94 108.9(4) . . ?
C81 C88 C89 109.3(5) . . ?
C81 C88 C92 107.2(4) . . ?
C90 C88 C81 115.8(5) . . ?
C90 C88 C94 111.0(7) . . ?
C90 C88 C92 106.1(7) . . ?
C93 C88 C81 115.5(4) . . ?
C93 C88 C91 106.0(7) . . ?
C93 C88 C89 113.7(7) . . ?
C94 C88 C92 107.4(7) . . ?
C89 C88 C91 103.7(7) . . ?
C75 C106 C112 105.6(4) . . ?
C75 C106 C109 104.8(4) . . ?
C108 C106 C75 115.5(4) . . ?
C108 C106 C112 103.7(6) . . ?
C110 C106 C75 111.1(4) . . ?
C110 C106 C108 112.7(6) . . ?
C110 C106 C112 107.4(6) . . ?
C107 C106 C75 111.3(4) . . ?
C107 C106 C109 102.9(6) . . ?
C107 C106 C111 119.9(6) . . ?
C111 C106 C75 114.7(4) . . ?
C111 C106 C109 100.5(6) . . ?
C69 C99 C101 107.7(4) . . ?
C69 C99 C102 111.4(5) . . ?
C69 C99 C103 107.5(4) . . ?
C101 C99 C103 109.3(6) . . ?
C104 C99 C69 111.7(5) . . ?
C104 C99 C102 98.7(8) . . ?
C105 C99 C69 111.5(4) . . ?
C105 C99 C101 112.0(6) . . ?
C105 C99 C103 108.7(6) . . ?
C100 C99 C69 113.5(7) . . ?
C100 C99 C104 121.8(8) . . ?
C100 C99 C102 97.1(10) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C44 C47B H47A 109.5 . . ?
C44 C47B H47B 109.5 . . ?
C44 C47B H47C 109.5 . . ?
H47A C47B H47B 109.5 . . ?
H47A C47B H47C 109.5 . . ?
H47B C47B H47C 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C44 C46B H46A 109.5 . . ?
C44 C46B H46B 109.5 . . ?
C44 C46B H46C 109.5 . . ?
H46A C46B H46B 109.5 . . ?
H46A C46B H46C 109.5 . . ?
H46B C46B H46C 109.5 . . ?
C44 C45B H45A 109.5 . . ?
C44 C45B H45B 109.5 . . ?
C44 C45B H45C 109.5 . . ?
H45A C45B H45B 109.5 . . ?
H45A C45B H45C 109.5 . . ?
H45B C45B H45C 109.5 . . ?
C99 C101 H10A 109.5 . . ?
C99 C101 H10B 109.5 . . ?
C99 C101 H10C 109.5 . . ?
H10A C101 H10B 109.5 . . ?
H10A C101 H10C 109.5 . . ?
H10B C101 H10C 109.5 . . ?
C106 C108 H10D 109.5 . . ?
C106 C108 H10E 109.5 . . ?
C106 C108 H10F 109.5 . . ?
H10D C108 H10E 109.5 . . ?
H10D C108 H10F 109.5 . . ?
H10E C108 H10F 109.5 . . ?
C106 C110 H11K 109.5 . . ?
C106 C110 H11L 109.5 . . ?
C106 C110 H11M 109.5 . . ?
H11K C110 H11L 109.5 . . ?
H11K C110 H11M 109.5 . . ?
H11L C110 H11M 109.5 . . ?
C99 C104 H10G 109.5 . . ?
C99 C104 H10H 109.5 . . ?
C99 C104 H10I 109.5 . . ?
H10G C104 H10H 109.5 . . ?
H10G C104 H10I 109.5 . . ?
H10H C104 H10I 109.5 . . ?
C37 C41 H41A 109.5 . . ?
C37 C41 H41B 109.5 . . ?
C37 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C37 C43 H43A 109.5 . . ?
C37 C43 H43B 109.5 . . ?
C37 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C99 C102 H10J 109.5 . . ?
C99 C102 H10K 109.5 . . ?
C99 C102 H10L 109.5 . . ?
H10J C102 H10K 109.5 . . ?
H10J C102 H10L 109.5 . . ?
H10K C102 H10L 109.5 . . ?
C88 C90 H90A 109.5 . . ?
C88 C90 H90B 109.5 . . ?
C88 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
H12L O12 H12M 104.5 . . ?
C88 C93 H93A 109.5 . . ?
C88 C93 H93B 109.5 . . ?
C88 C93 H93C 109.5 . . ?
H93A C93 H93B 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C88 C91 H91A 109.5 . . ?
C88 C91 H91B 109.5 . . ?
C88 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C106 C112 H11N 109.5 . . ?
C106 C112 H11O 109.5 . . ?
C106 C112 H11P 109.5 . . ?
H11N C112 H11O 109.5 . . ?
H11N C112 H11P 109.5 . . ?
H11O C112 H11P 109.5 . . ?
C106 C107 H10M 109.5 . . ?
C106 C107 H10N 109.5 . . ?
C106 C107 H10O 109.5 . . ?
H10M C107 H10N 109.5 . . ?
H10M C107 H10O 109.5 . . ?
H10N C107 H10O 109.5 . . ?
C106 C109 H10P 109.5 . . ?
C106 C109 H10Q 109.5 . . ?
C106 C109 H10R 109.5 . . ?
H10P C109 H10Q 109.5 . . ?
H10P C109 H10R 109.5 . . ?
H10Q C109 H10R 109.5 . . ?
C88 C94 H94A 109.5 . . ?
C88 C94 H94B 109.5 . . ?
C88 C94 H94C 109.5 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C106 C111 H11Q 109.5 . . ?
C106 C111 H11R 109.5 . . ?
C106 C111 H11S 109.5 . . ?
H11Q C111 H11R 109.5 . . ?
H11Q C111 H11S 109.5 . . ?
H11R C111 H11S 109.5 . . ?
C88 C89 H89A 109.5 . . ?
C88 C89 H89B 109.5 . . ?
C88 C89 H89C 109.5 . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C88 C92 H92A 109.5 . . ?
C88 C92 H92B 109.5 . . ?
C88 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C37 C42 H42A 109.5 . . ?
C37 C42 H42B 109.5 . . ?
C37 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
H11T O11 H11U 104.5 . . ?
C126 O9 H9A 109.5 . . ?
O9 C126 H12G 107.2 . . ?
O9 C126 H12H 107.2 . . ?
O9 C126 C125 120.4(9) . . ?
H12G C126 H12H 106.9 . . ?
C125 C126 H12G 107.2 . . ?
C125 C126 H12H 107.2 . . ?
C126 C125 H12I 109.4 . . ?
C126 C125 H12J 109.3 . . ?
C126 C125 H12K 109.8 . . ?
H12I C125 H12J 109.5 . . ?
H12I C125 H12K 109.4 . . ?
H12J C125 H12K 109.5 . . ?
C99 C105 H10S 109.5 . . ?
C99 C105 H10T 109.5 . . ?
C99 C105 H10U 109.5 . . ?
H10S C105 H10T 109.5 . . ?
H10S C105 H10U 109.5 . . ?
H10T C105 H10U 109.5 . . ?
C99 C103 H10V 109.5 . . ?
C99 C103 H10W 109.5 . . ?
C99 C103 H10X 109.5 . . ?
H10V C103 H10W 109.5 . . ?
H10V C103 H10X 109.5 . . ?
H10W C103 H10X 109.5 . . ?
C99 C100 H10Y 109.5 . . ?
C99 C100 H 109.5 . . ?
C99 C100 HA 109.5 . . ?
H10Y C100 H 109.5 . . ?
H10Y C100 HA 109.5 . . ?
H C100 HA 109.5 . . ?
H10Z O10 HB 104.5 . . ?
C44 C45A H45D 109.5 . . ?
C44 C45A H45E 109.5 . . ?
C44 C45A H45F 109.5 . . ?
H45D C45A H45E 109.5 . . ?
H45D C45A H45F 109.5 . . ?
H45E C45A H45F 109.5 . . ?
C44 C46A H46D 109.5 . . ?
C44 C46A H46E 109.5 . . ?
C44 C46A H46F 109.5 . . ?
H46D C46A H46E 109.5 . . ?
H46D C46A H46F 109.5 . . ?
H46E C46A H46F 109.5 . . ?
C44 C47A H47D 109.5 . . ?
C44 C47A H47E 109.5 . . ?
C44 C47A H47F 109.5 . . ?
H47D C47A H47E 109.5 . . ?
H47D C47A H47F 109.5 . . ?
H47E C47A H47F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O5 C85 C67 C66 -5.7(4) . . . . ?
O5 C85 C67 C68 178.3(2) . . . . ?
O5 C85 C71 C72 5.7(4) . . . . ?
O5 C85 C71 C70 -178.3(2) . . . . ?
O5 C113 C114 C115 45.3(3) . . . . ?
O6 C124 C123 N7 76.5(3) . . . . ?
O6 C124 C123 C122 -93.2(3) . . . . ?
O6 C84 C65 C66 5.4(3) . . . . ?
O6 C84 C65 C64 179.4(2) . . . . ?
O6 C84 C61 C60 -2.1(4) . . . . ?
O6 C84 C61 C62 -178.3(2) . . . . ?
O7 C87 C79 C78 -4.4(4) . . . . ?
O7 C87 C79 C80 177.6(2) . . . . ?
O7 C87 C83 C60 7.3(4) . . . . ?
O7 C87 C83 C82 -176.2(2) . . . . ?
O7 C119 C120 C121 48.5(3) . . . . ?
O8 C86 C77 C78 5.5(4) . . . . ?
O8 C86 C77 C76 -179.1(2) . . . . ?
O8 C86 C73 C72 -4.7(4) . . . . ?
O8 C86 C73 C74 178.7(2) . . . . ?
O3 C26 C12 C13 3.5(4) . . . . ?
O3 C26 C12 C11 179.7(2) . . . . ?
O2 C54 C55 C56 -46.6(3) . . . . ?
O2 C27 C14 C13 -4.8(4) . . . . ?
O2 C27 C14 C15 176.9(2) . . . . ?
O2 C27 C18 C19 7.8(4) . . . . ?
O2 C27 C18 C17 -176.5(2) . . . . ?
O4 C25 C6 C7 6.6(4) . . . . ?
O4 C25 C6 C5 -177.3(2) . . . . ?
O4 C25 C2 C1 -7.3(4) . . . . ?
O4 C25 C2 C3 176.7(2) . . . . ?
O4 C48 C49 C50 -48.3(3) . . . . ?
O1 C28 C20 C19 -8.2(4) . . . . ?
O1 C28 C20 C21 177.9(3) . . . . ?
O1 C28 C24 C1 6.0(4) . . . . ?
O1 C28 C24 C23 -177.9(3) . . . . ?
N9 N10 N12 C117 -1.0(3) . . . . ?
N9 C116 C117 N12 0.5(3) . . . . ?
N9 C116 C118 O8 82.1(3) . . . . ?
N7 N11 N8 C122 -0.9(3) . . . . ?
N7 C123 C122 N8 -0.1(3) . . . . ?
N7 C121 C120 C119 55.6(3) . . . . ?
N10 N9 C116 C117 -1.1(3) . . . . ?
N10 N9 C116 C118 -179.9(2) . . . . ?
N10 N9 C115 C114 52.6(3) . . . . ?
N10 N12 C117 C116 0.3(3) . . . . ?
N4 N5 N6 C57 0.3(3) . . . . ?
N4 C58 C59 O3 -67.7(3) . . . . ?
N4 C58 C57 N6 1.0(3) . . . . ?
N2 N1 C50 C49 -40.4(4) . . . . ?
N2 N1 C51 C52 0.4(3) . . . . ?
N2 N1 C51 C53 174.5(3) . . . . ?
N2 N3 C52 C51 0.2(3) . . . . ?
N1 N2 N3 C52 0.0(3) . . . . ?
N1 C51 C53 O1 -63.7(4) . . . . ?
N11 N7 C123 C124 -172.5(2) . . . . ?
N11 N7 C123 C122 -0.5(3) . . . . ?
N11 N7 C121 C120 43.8(3) . . . . ?
N11 N8 C122 C123 0.6(3) . . . . ?
N3 N2 N1 C50 -177.0(2) . . . . ?
N3 N2 N1 C51 -0.2(3) . . . . ?
N3 C52 C51 N1 -0.3(3) . . . . ?
N3 C52 C51 C53 -173.7(3) . . . . ?
C85 O5 C113 C114 178.2(2) . . . . ?
C85 C67 C68 C69 1.0(4) . . . . ?
C85 C71 C72 C73 109.1(3) . . . . ?
C85 C71 C70 C69 -1.0(4) . . . . ?
N5 N4 C58 C59 175.8(2) . . . . ?
N5 N4 C58 C57 -0.9(3) . . . . ?
N5 N4 C56 C55 -40.4(3) . . . . ?
N5 N6 C57 C58 -0.8(4) . . . . ?
C66 C67 C68 C69 -175.3(3) . . . . ?
C60 C83 C82 C81 173.9(3) . . . . ?
C124 O6 C84 C65 80.1(3) . . . . ?
C124 O6 C84 C61 -103.8(3) . . . . ?
C124 C123 C122 N8 171.3(3) . . . . ?
C123 N7 N11 N8 0.9(3) . . . . ?
C123 N7 C121 C120 -137.7(3) . . . . ?
C113 O5 C85 C67 -104.1(3) . . . . ?
C113 O5 C85 C71 76.6(3) . . . . ?
C113 C114 C115 N9 58.5(3) . . . . ?
C84 O6 C124 C123 82.7(3) . . . . ?
C64 C63 C95 C96 -27.0(4) . . . . ?
C64 C63 C95 C97 93.7(3) . . . . ?
C64 C63 C95 C98 -147.6(3) . . . . ?
C65 C66 C67 C85 -108.3(3) . . . . ?
C65 C66 C67 C68 67.8(3) . . . . ?
C65 C84 C61 C60 173.8(2) . . . . ?
C65 C84 C61 C62 -2.4(4) . . . . ?
C65 C64 C63 C62 1.0(4) . . . . ?
C65 C64 C63 C95 -172.5(2) . . . . ?
C67 C85 C71 C72 -173.6(2) . . . . ?
C67 C85 C71 C70 2.4(4) . . . . ?
C67 C66 C65 C84 80.0(3) . . . . ?
C67 C66 C65 C64 -93.9(3) . . . . ?
C67 C68 C69 C70 0.4(4) . . . . ?
C67 C68 C69 C99 179.5(3) . . . . ?
C62 C63 C95 C96 159.8(2) . . . . ?
C62 C63 C95 C97 -79.6(3) . . . . ?
C62 C63 C95 C98 39.2(3) . . . . ?
C71 C85 C67 C66 173.7(2) . . . . ?
C71 C85 C67 C68 -2.4(4) . . . . ?
C71 C72 C73 C86 -79.9(3) . . . . ?
C71 C72 C73 C74 96.6(3) . . . . ?
C71 C70 C69 C68 -0.4(4) . . . . ?
C71 C70 C69 C99 -179.5(3) . . . . ?
C61 C60 C83 C87 106.7(3) . . . . ?
C61 C60 C83 C82 -69.7(3) . . . . ?
C61 C84 C65 C66 -170.6(2) . . . . ?
C61 C84 C65 C64 3.4(4) . . . . ?
C61 C62 C63 C64 0.1(4) . . . . ?
C61 C62 C63 C95 173.7(2) . . . . ?
C63 C64 C65 C66 171.3(2) . . . . ?
C63 C64 C65 C84 -2.7(4) . . . . ?
C63 C62 C61 C60 -175.7(2) . . . . ?
C63 C62 C61 C84 0.6(4) . . . . ?
C8 C26 C12 C13 -172.6(2) . . . . ?
C8 C26 C12 C11 3.6(4) . . . . ?
C8 C9 C10 C11 0.4(4) . . . . ?
C8 C9 C10 C33 177.9(3) . . . . ?
C8 C7 C6 C25 102.4(3) . . . . ?
C8 C7 C6 C5 -73.6(3) . . . . ?
C25 O4 C48 C49 -179.1(2) . . . . ?
C25 C6 C5 C4 -0.5(4) . . . . ?
C25 C2 C1 C24 -101.1(3) . . . . ?
C25 C2 C3 C4 1.9(4) . . . . ?
C26 O3 C59 C58 -98.9(3) . . . . ?
C26 C8 C9 C10 1.8(4) . . . . ?
C26 C8 C7 C6 -88.9(3) . . . . ?
C26 C12 C13 C14 90.4(3) . . . . ?
C26 C12 C11 C10 -1.3(4) . . . . ?
C87 O7 C119 C120 179.3(2) . . . . ?
C87 C79 C80 C81 -0.1(4) . . . . ?
C87 C83 C82 C81 -2.7(4) . . . . ?
C116 N9 N10 N12 1.3(3) . . . . ?
C116 N9 C115 C114 -130.0(3) . . . . ?
C78 C79 C80 C81 -178.2(3) . . . . ?
C78 C77 C76 C75 174.9(3) . . . . ?
C86 O8 C118 C116 81.0(3) . . . . ?
C86 C77 C76 C75 -0.5(4) . . . . ?
C86 C73 C74 C75 1.3(5) . . . . ?
C121 N7 N11 N8 179.6(2) . . . . ?
C121 N7 C123 C124 8.9(4) . . . . ?
C121 N7 C123 C122 -179.1(2) . . . . ?
C117 C116 C118 O8 -96.4(3) . . . . ?
C79 C87 C83 C60 -171.1(2) . . . . ?
C79 C87 C83 C82 5.3(4) . . . . ?
C79 C78 C77 C86 78.8(3) . . . . ?
C79 C78 C77 C76 -96.4(3) . . . . ?
C79 C80 C81 C82 2.6(5) . . . . ?
C79 C80 C81 C88 -176.7(3) . . . . ?
C83 C60 C61 C84 -84.1(3) . . . . ?
C83 C60 C61 C62 92.0(3) . . . . ?
C83 C87 C79 C78 174.1(2) . . . . ?
C83 C87 C79 C80 -3.9(4) . . . . ?
C83 C82 C81 C80 -1.2(5) . . . . ?
C83 C82 C81 C88 178.2(3) . . . . ?
C58 N4 N5 N6 0.4(3) . . . . ?
C58 N4 C56 C55 141.1(3) . . . . ?
C77 C78 C79 C87 -107.7(3) . . . . ?
C77 C78 C79 C80 70.3(3) . . . . ?
C77 C86 C73 C72 172.3(3) . . . . ?
C77 C86 C73 C74 -4.2(4) . . . . ?
C77 C76 C75 C74 -2.2(5) . . . . ?
C77 C76 C75 C106 176.9(3) . . . . ?
C68 C69 C99 C101 118.2(6) . . . . ?
C68 C69 C99 C104 -43.7(8) . . . . ?
C68 C69 C99 C102 -153.0(6) . . . . ?
C68 C69 C99 C105 -5.1(6) . . . . ?
C68 C69 C99 C103 -124.1(4) . . . . ?
C68 C69 C99 C100 98.6(9) . . . . ?
C9 C8 C26 O3 -180.0(2) . . . . ?
C9 C8 C26 C12 -3.9(4) . . . . ?
C9 C8 C7 C6 85.0(3) . . . . ?
C9 C10 C33 C34 1.1(5) . . . . ?
C9 C10 C33 C35 121.4(3) . . . . ?
C9 C10 C33 C36 -119.8(4) . . . . ?
C59 O3 C26 C8 -81.5(3) . . . . ?
C59 O3 C26 C12 102.3(3) . . . . ?
C59 C58 C57 N6 -175.2(3) . . . . ?
C28 O1 C53 C51 -95.1(3) . . . . ?
C28 C20 C19 C18 -91.7(3) . . . . ?
C28 C20 C21 C22 1.6(5) . . . . ?
C28 C24 C23 C22 -1.8(5) . . . . ?
C54 O2 C27 C14 -91.4(3) . . . . ?
C54 O2 C27 C18 89.5(3) . . . . ?
C54 C55 C56 N4 -56.6(3) . . . . ?
C7 C8 C26 O3 -6.0(4) . . . . ?
C7 C8 C26 C12 170.1(2) . . . . ?
C7 C8 C9 C10 -172.3(3) . . . . ?
C7 C6 C5 C4 175.7(2) . . . . ?
C48 O4 C25 C6 94.6(3) . . . . ?
C48 O4 C25 C2 -86.4(3) . . . . ?
C48 C49 C50 N1 -56.6(3) . . . . ?
C119 O7 C87 C79 -105.6(3) . . . . ?
C119 O7 C87 C83 75.9(3) . . . . ?
C118 O8 C86 C77 81.5(3) . . . . ?
C118 O8 C86 C73 -101.3(3) . . . . ?
C118 C116 C117 N12 179.2(3) . . . . ?
C27 O2 C54 C55 -172.3(2) . . . . ?
C27 C14 C15 C16 0.7(4) . . . . ?
C27 C18 C17 C16 -1.5(4) . . . . ?
C72 C71 C70 C69 175.2(3) . . . . ?
C72 C73 C74 C75 -175.3(3) . . . . ?
C6 C25 C2 C1 171.8(2) . . . . ?
C6 C25 C2 C3 -4.3(4) . . . . ?
C6 C5 C4 C3 -1.9(4) . . . . ?
C6 C5 C4 C29 -179.9(3) . . . . ?
C70 C71 C72 C73 -66.9(3) . . . . ?
C70 C69 C99 C101 -62.7(7) . . . . ?
C70 C69 C99 C104 135.4(8) . . . . ?
C70 C69 C99 C102 26.1(7) . . . . ?
C70 C69 C99 C105 174.0(5) . . . . ?
C70 C69 C99 C103 55.0(5) . . . . ?
C70 C69 C99 C100 -82.3(9) . . . . ?
C76 C75 C106 C108 -3.8(7) . . . . ?
C76 C75 C106 C110 126.2(6) . . . . ?
C76 C75 C106 C112 -117.7(5) . . . . ?
C76 C75 C106 C107 -51.4(7) . . . . ?
C76 C75 C106 C109 59.1(5) . . . . ?
C76 C75 C106 C111 168.3(6) . . . . ?
C115 N9 N10 N12 179.2(2) . . . . ?
C115 N9 C116 C117 -178.7(2) . . . . ?
C115 N9 C116 C118 2.5(4) . . . . ?
C12 C13 C14 C27 -101.0(3) . . . . ?
C12 C13 C14 C15 77.3(3) . . . . ?
C12 C11 C10 C9 -0.6(4) . . . . ?
C12 C11 C10 C33 -178.2(3) . . . . ?
C2 C25 C6 C7 -172.5(2) . . . . ?
C2 C25 C6 C5 3.6(4) . . . . ?
C2 C1 C24 C28 92.8(3) . . . . ?
C2 C1 C24 C23 -83.3(3) . . . . ?
C20 C28 C24 C1 -171.2(3) . . . . ?
C20 C28 C24 C23 5.0(4) . . . . ?
C20 C19 C18 C27 99.1(3) . . . . ?
C20 C19 C18 C17 -76.4(3) . . . . ?
C20 C21 C22 C23 1.5(5) . . . . ?
C20 C21 C22 C44 -179.7(3) . . . . ?
C1 C2 C3 C4 -174.3(3) . . . . ?
C1 C24 C23 C22 174.5(3) . . . . ?
C24 C28 C20 C19 169.0(3) . . . . ?
C24 C28 C20 C21 -4.9(4) . . . . ?
C24 C23 C22 C21 -1.4(5) . . . . ?
C24 C23 C22 C44 179.8(3) . . . . ?
C5 C4 C3 C2 1.1(4) . . . . ?
C5 C4 C29 C31 -59.2(4) . . . . ?
C5 C4 C29 C32 60.4(4) . . . . ?
C5 C4 C29 C30 -177.7(3) . . . . ?
C80 C81 C88 C90 -4.2(8) . . . . ?
C80 C81 C88 C93 -174.2(7) . . . . ?
C80 C81 C88 C91 67.6(7) . . . . ?
C80 C81 C88 C94 -130.1(6) . . . . ?
C80 C81 C88 C89 -44.4(7) . . . . ?
C80 C81 C88 C92 114.0(6) . . . . ?
C73 C86 C77 C78 -171.5(2) . . . . ?
C73 C86 C77 C76 3.9(4) . . . . ?
C73 C74 C75 C76 1.8(5) . . . . ?
C73 C74 C75 C106 -177.3(3) . . . . ?
C13 C12 C11 C10 175.0(3) . . . . ?
C13 C14 C15 C16 -177.7(3) . . . . ?
C19 C20 C21 C22 -172.4(3) . . . . ?
C19 C18 C17 C16 174.2(3) . . . . ?
C14 C27 C18 C19 -171.3(2) . . . . ?
C14 C27 C18 C17 4.4(4) . . . . ?
C14 C15 C16 C17 2.0(4) . . . . ?
C14 C15 C16 C37 -177.5(3) . . . . ?
C21 C20 C19 C18 82.1(3) . . . . ?
C21 C22 C44 C47B -3.0(6) . . . . ?
C21 C22 C44 C46B 127.2(10) . . . . ?
C21 C22 C44 C45B -103.8(6) . . . . ?
C21 C22 C44 C45A -130.0(5) . . . . ?
C21 C22 C44 C46A 118.2(6) . . . . ?
C21 C22 C44 C47A 16.2(8) . . . . ?
C82 C81 C88 C90 176.5(7) . . . . ?
C82 C81 C88 C93 6.5(8) . . . . ?
C82 C81 C88 C91 -111.7(6) . . . . ?
C82 C81 C88 C94 50.6(7) . . . . ?
C82 C81 C88 C89 136.3(6) . . . . ?
C82 C81 C88 C92 -65.3(6) . . . . ?
C11 C12 C13 C14 -85.7(3) . . . . ?
C11 C10 C33 C34 178.5(3) . . . . ?
C11 C10 C33 C35 -61.2(4) . . . . ?
C11 C10 C33 C36 57.7(4) . . . . ?
C18 C27 C14 C13 174.3(2) . . . . ?
C18 C27 C14 C15 -4.0(4) . . . . ?
C3 C2 C1 C24 74.9(3) . . . . ?
C3 C4 C29 C31 122.9(3) . . . . ?
C3 C4 C29 C32 -117.6(4) . . . . ?
C3 C4 C29 C30 4.4(5) . . . . ?
C15 C16 C17 C18 -1.6(5) . . . . ?
C15 C16 C37 C41 60.5(5) . . . . ?
C15 C16 C37 C43 -177.9(5) . . . . ?
C15 C16 C37 C39 -51.7(5) . . . . ?
C15 C16 C37 C40 -5.9(15) . . . . ?
C15 C16 C37 C38 -127.9(12) . . . . ?
C15 C16 C37 C42 118.4(10) . . . . ?
C50 N1 C51 C52 176.9(3) . . . . ?
C50 N1 C51 C53 -9.0(4) . . . . ?
C57 C58 C59 O3 107.9(3) . . . . ?
C56 N4 N5 N6 -178.3(2) . . . . ?
C56 N4 C58 C59 -5.6(4) . . . . ?
C56 N4 C58 C57 177.7(3) . . . . ?
C52 C51 C53 O1 108.6(4) . . . . ?
C51 N1 C50 C49 143.3(3) . . . . ?
C74 C75 C106 C108 175.3(6) . . . . ?
C74 C75 C106 C110 -54.7(7) . . . . ?
C74 C75 C106 C112 61.4(5) . . . . ?
C74 C75 C106 C107 127.6(6) . . . . ?
C74 C75 C106 C109 -121.8(5) . . . . ?
C74 C75 C106 C111 -12.6(7) . . . . ?
C23 C22 C44 C47B 175.8(5) . . . . ?
C23 C22 C44 C46B -54.1(10) . . . . ?
C23 C22 C44 C45B 74.9(6) . . . . ?
C23 C22 C44 C45A 48.8(5) . . . . ?
C23 C22 C44 C46A -63.0(6) . . . . ?
C23 C22 C44 C47A -165.0(7) . . . . ?
C17 C16 C37 C41 -119.1(5) . . . . ?
C17 C16 C37 C43 2.6(6) . . . . ?
C17 C16 C37 C39 128.7(5) . . . . ?
C17 C16 C37 C40 174.5(14) . . . . ?
C17 C16 C37 C38 52.6(13) . . . . ?
C17 C16 C37 C42 -61.2(11) . . . . ?
C53 O1 C28 C20 -85.5(3) . . . . ?
C53 O1 C28 C24 97.3(3) . . . . ?
C29 C4 C3 C2 179.1(3) . . . . ?
C37 C16 C17 C18 178.0(3) . . . . ?

_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 -0.031 0.160 0.727 26.9 0.0 ?
2 0.082 0.177 0.032 30.2 2.8 ?
3 0.119 0.303 0.233 47.8 0.0 ?
4 -0.119 0.697 0.767 47.8 0.0 ?
5 -0.082 0.823 -0.032 30.2 2.9 ?
6 0.031 0.840 0.273 26.9 0.0 ?
7 0.365 0.793 0.808 46.1 0.0 ?
8 0.452 0.134 0.859 62.6 0.7 ?
9 0.453 0.671 -0.004 28.6 2.9 ?
10 0.548 0.866 0.141 62.6 0.7 ?
11 0.547 0.329 0.004 28.6 2.8 ?
12 0.635 0.207 0.192 46.1 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: ethanol'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_id17c2
_database_code_depnum_ccdc_archive 'CCDC 1987560'
loop_
_audit_author_name
_audit_author_address
'Stanislav Bezzubov'
;Kurnakov Institute of General and Inorganic Chemistry of Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2020-03-02 deposited with the CCDC.	2020-07-15 downloaded from the CCDC.
;
_audit_creation_date             2020-03-02
_audit_creation_method           
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
bezzubov@igic.ras.ru
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C58 H74 N6 O4), 4(C7 H8)'
_chemical_formula_sum            'C144 H180 N12 O8'
_chemical_formula_weight         2206.99
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   10.4623(12)
_cell_length_b                   24.710(3)
_cell_length_c                   24.745(2)
_cell_angle_alpha                97.703(4)
_cell_angle_beta                 90.024(4)
_cell_angle_gamma                93.981(4)
_cell_volume                     6323.7(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9113
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.10
_cell_measurement_theta_min      2.18
_shelx_estimated_absorpt_T_max   0.997
_shelx_estimated_absorpt_T_min   0.938
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5859
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1520 before and 0.0877 after correction.
The Ratio of minimum to maximum transmission is 0.7862.
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    1.159
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2384
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.9
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1806
_diffrn_reflns_av_unetI/netI     0.2439
_diffrn_reflns_Laue_measured_fraction_full 0.957
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            63769
_diffrn_reflns_point_group_measured_fraction_full 0.957
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        25.050
_diffrn_reflns_theta_max         25.050
_diffrn_reflns_theta_min         1.661
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9820
_reflns_number_total             21438
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.615
_refine_diff_density_min         -0.426
_refine_diff_density_rms         0.099
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1425
_refine_ls_number_reflns         21438
_refine_ls_number_restraints     1020
_refine_ls_R_factor_all          0.2715
_refine_ls_R_factor_gt           0.1649
_refine_ls_restrained_S_all      1.040
_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)+(0.0958P)²+64.6459P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3513
_refine_ls_wR_factor_ref         0.3931
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C19) = Uanis(C27) = Uanis(C15)
Uanis(O5) = Uanis(C58)
Uanis(C24) = Uanis(C23) = Uanis(C22) = Uanis(C21) = Uanis(C28) = Uanis(C1)
Uanis(C140) = Uanis(C141) = Uanis(C142) = Uanis(C143) = Uanis(C144) =
Uanis(C139)
3. Rigid body (RIGU) restrains
 C83, C27, C28, C82, C3, C70, C85, C1, C26, C13, C62, C60, C56, C84, C72, C8,
 C50, C73, C59, C5, C24, C108, C107, C65, C74, C115, C79, C2, C77, C76, C23,
 C64, C103, C86, C81, C25, C114, C57, C66, C22, C52, C11, C17, C58, C9, C116,
 C80, C47, C69, C15, C21, C7, C71, C10, C18, C19, C68, C78, C113, C16, C75,
 C112, C55, C41, C6, C29, C99, C33, C49, C45, C104, C110, C61, C4, C91, C122,
 C111, C87, C12, C46, C67, C54, C51, C119, C106, C109, C48, C63, C140, C139,
 C37, C105, C14, C53, C133, C20, C121, C142, C129, C130, C125, C123, C35, C118,
 C95, C132, C36, C141, C97, C96, C120, C128, C127, C94, C30, C143, C135, C44,
 C43, C124, C42, C144, C137, C98, C126, C134, C34, C40, C90, C131, C31, C136,
 C93, C92, C88, C138, C117, C89, C39, C101, C102, C38, C32, C100
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C59(H59A,H59B), C65(H65A,H65B), C2(H2A,H2B), C77(H77A,H77B),
 C103(H10A,H10B), C52(H52A,H52B), C58(H58A,H58B), C116(H11A,H11B), C47(H47A,
 H47B), C71(H71A,H71B), C113(H11C,H11D), C112(H11E,H11F), C55(H55A,H55B),
 C45(H45A,H45B), C104(H10C,H10D), C110(H11G,H11H), C111(H11I,H11J), C46(H46A,
 H46B), C54(H54A,H54B), C51(H51A,H51B), C106(H10E,H10F), C109(H10G,H10H),
 C48(H48A,H48B), C105(H10I,H10J), C14(H14A,H14B), C53(H53A,H53B), C20(H20A,H20B)
4.b Me refined with riding coordinates:
 C138(H13A,H13B,H13C), C117(H11K,H11L,H11M)
4.c Aromatic/amide H refined with riding coordinates:
 C56(H56), C73(H73), C24(H24), C107(H107), C79(H79), C81(H81), C114(H114),
 C22(H22), C69(H69), C10(H10), C18(H18), C16(H16), C75(H75), C6(H6), C49(H49),
 C61(H61), C4(H4), C122(H122), C12(H12), C67(H67), C119(H119), C63(H63),
 C140(H140), C133(H133), C121(H121), C142(H142), C129(H129), C130(H130),
 C123(H123), C141(H141), C120(H120), C128(H128), C127(H127), C143(H143),
 C135(H135), C144(H144), C137(H137), C126(H126), C134(H134), C136(H136)
4.d Idealised Me refined as rotating group:
 C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C97(H97A,H97B,H97C), C96(H96A,H96B,
 H96C), C94(H94A,H94B,H94C), C30(H30A,H30B,H30C), C44(H44A,H44B,H44C), C43(H43A,
 H43B,H43C), C124(H12A,H12B,H12C), C42(H42A,H42B,H42C), C98(H98A,H98B,H98C),
 C34(H34A,H34B,H34C), C40(H40A,H40B,H40C), C90(H90A,H90B,H90C), C131(H13D,H13E,
 H13F), C31(H31A,H31B,H31C), C93(H93A,H93B,H93C), C92(H92A,H92B,H92C), C88(H88A,
 H88B,H88C), C89(H89A,H89B,H89C), C39(H39A,H39B,H39C), C101(H10K,H10L,H10M),
 C102(H10N,H10O,H10P), C38(H38A,H38B,H38C), C32(H32A,H32B,H32C), C100(H10Q,H10R,
 H10S)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
O5 O -0.2139(5) 0.6934(3) 0.3216(2) 0.0199(12) Uani 1 1 d . . . . .
O1 O 0.7792(5) 0.6931(2) 0.8226(2) 0.0174(14) Uani 1 1 d . . . . .
O6 O 0.1155(6) 0.6878(3) 0.3095(2) 0.0224(15) Uani 1 1 d . . . . .
O3 O 0.3368(5) 0.6744(3) 0.9292(2) 0.0210(15) Uani 1 1 d . . . . .
O7 O 0.2211(5) 0.6746(3) 0.4293(2) 0.0221(15) Uani 1 1 d . . . . .
O4 O 0.6845(5) 0.6947(3) 0.9353(2) 0.0221(15) Uani 1 1 d . . . . .
O8 O -0.1179(6) 0.6939(3) 0.4354(2) 0.0269(16) Uani 1 1 d . . . . .
O2 O 0.4493(6) 0.6864(3) 0.8092(2) 0.0237(15) Uani 1 1 d . . . . .
N7 N -0.2643(7) 0.5726(3) 0.2837(3) 0.0255(19) Uani 1 1 d . . . . .
N6 N 0.3288(7) 0.5617(4) 0.9788(3) 0.026(2) Uani 1 1 d . . . . .
N3 N 0.9474(8) 0.5324(4) 0.8127(3) 0.031(2) Uani 1 1 d . . . . .
N1 N 0.7907(7) 0.5723(3) 0.7838(3) 0.0235(19) Uani 1 1 d . . . . .
N11 N 0.2020(8) 0.5081(4) 0.4693(3) 0.032(2) Uani 1 1 d . . . . .
N2 N 0.8282(8) 0.5236(4) 0.7954(3) 0.034(2) Uani 1 1 d . . . . .
N8 N -0.3194(8) 0.5243(4) 0.2951(3) 0.033(2) Uani 1 1 d . . . . .
N4 N 0.1932(8) 0.4998(4) 0.9419(4) 0.036(2) Uani 1 1 d . . . . .
N5 N 0.3023(8) 0.5071(4) 0.9694(3) 0.032(2) Uani 1 1 d . . . . .
N10 N 0.1894(7) 0.5625(3) 0.4785(3) 0.0256(19) Uani 1 1 d . . . . .
N12 N 0.3069(8) 0.5002(4) 0.4415(3) 0.035(2) Uani 1 1 d . . . . .
N9 N -0.4381(8) 0.5337(4) 0.3129(4) 0.038(2) Uani 1 1 d . . . . .
C83 C 0.7848(8) 0.7495(4) 0.8256(3) 0.0186(19) Uani 1 1 d . . . . .
C27 C -0.1999(8) 0.7500(4) 0.3255(3) 0.0208(11) Uani 1 1 d . . . . .
C28 C 0.1676(9) 0.7333(4) 0.2882(3) 0.0217(8) Uani 1 1 d . . . . .
C82 C 0.8341(8) 0.7702(4) 0.9653(3) 0.0219(19) Uani 1 1 d . . . . .
C3 C 0.3128(8) 0.7589(4) 0.4024(3) 0.0178(18) Uani 1 1 d . . . . .
C70 C 0.2938(8) 0.7515(4) 0.8018(3) 0.0198(19) Uani 1 1 d . . . . .
C85 C 0.3394(8) 0.7307(4) 0.9385(3) 0.021(2) Uani 1 1 d . . . . .
C1 C 0.2901(9) 0.7518(4) 0.3022(3) 0.0217(8) Uani 1 1 d . . . . .
C26 C -0.1376(8) 0.7418(4) 0.4725(3) 0.021(2) Uani 1 1 d . . . . .
C13 C -0.2434(8) 0.7691(4) 0.4643(4) 0.0219(19) Uani 1 1 d . . . . .
C62 C 0.8028(8) 0.8635(4) 0.8315(3) 0.0207(18) Uani 1 1 d . . . . .
C60 C 0.8543(8) 0.7819(4) 0.8666(4) 0.0226(19) Uani 1 1 d . . . . .
C56 C -0.4544(9) 0.5864(4) 0.3126(4) 0.027(2) Uani 1 1 d . . . . .
H56 H -0.530681 0.603562 0.323262 0.033 Uiso 1 1 calc R U . . .
C84 C 0.4114(8) 0.7309(4) 0.7866(3) 0.022(2) Uani 1 1 d . . . . .
C72 C 0.2738(8) 0.7582(4) 0.9012(3) 0.0184(18) Uani 1 1 d . . . . .
C8 C 0.0776(8) 0.7328(4) 0.5152(3) 0.0199(19) Uani 1 1 d . . . . .
H8A H 0.107578 0.735973 0.553544 0.024 Uiso 1 1 calc R U . . .
H8B H 0.066240 0.693377 0.500704 0.024 Uiso 1 1 calc R U . . .
C50 C 0.2881(9) 0.5897(4) 0.4564(4) 0.026(2) Uani 1 1 d . . . . .
C73 C 0.2723(8) 0.8141(4) 0.9128(4) 0.0219(19) Uani 1 1 d . . . . .
H73 H 0.228652 0.832766 0.887944 0.026 Uiso 1 1 calc R U . . .
C59 C 0.9135(8) 0.7563(4) 0.9145(3) 0.020(2) Uani 1 1 d . . . . .
H59A H 0.913143 0.716039 0.904939 0.024 Uiso 1 1 calc R U . . .
H59B H 1.003205 0.771114 0.921249 0.024 Uiso 1 1 calc R U . . .
C5 C 0.2852(8) 0.8451(4) 0.4587(4) 0.0227(19) Uani 1 1 d . . . . .
C24 C 0.3464(9) 0.7967(4) 0.2787(3) 0.0217(8) Uani 1 1 d . . . . .
H24 H 0.431779 0.810093 0.288477 0.026 Uiso 1 1 calc R U . . .
C108 C 0.2409(9) 0.5900(4) 0.9566(4) 0.024(2) Uani 1 1 d . . . . .
C107 C 0.1556(10) 0.5490(5) 0.9329(4) 0.034(2) Uani 1 1 d . . . . .
H107 H 0.080905 0.554487 0.913070 0.041 Uiso 1 1 calc R U . . .
C65 C 0.6294(8) 0.7409(4) 0.7444(3) 0.022(2) Uani 1 1 d . . . . .
H65A H 0.657075 0.747781 0.707571 0.026 Uiso 1 1 calc R U . . .
H65B H 0.632839 0.701308 0.746583 0.026 Uiso 1 1 calc R U . . .
C74 C 0.3293(9) 0.8449(4) 0.9576(3) 0.0234(19) Uani 1 1 d . . . . .
C115 C 0.8837(9) 0.6119(4) 0.7939(3) 0.023(2) Uani 1 1 d . . . . .
C79 C 0.6769(9) 0.8040(4) 1.0514(4) 0.025(2) Uani 1 1 d . . . . .
H79 H 0.624124 0.815273 1.081469 0.030 Uiso 1 1 calc R U . . .
C2 C 0.3598(8) 0.7301(4) 0.3482(3) 0.023(2) Uani 1 1 d . . . . .
H2A H 0.453546 0.737624 0.345155 0.028 Uiso 1 1 calc R U . . .
H2B H 0.341279 0.689999 0.346105 0.028 Uiso 1 1 calc R U . . .
C77 C 0.5000(8) 0.7329(4) 1.0157(3) 0.0192(19) Uani 1 1 d . . . . .
H77A H 0.470158 0.736940 1.053897 0.023 Uiso 1 1 calc R U . . .
H77B H 0.499925 0.693377 1.002179 0.023 Uiso 1 1 calc R U . . .
C76 C 0.4086(8) 0.7602(4) 0.9804(3) 0.0224(19) Uani 1 1 d . . . . .
C23 C 0.2793(9) 0.8213(4) 0.2418(3) 0.0217(8) Uani 1 1 d . . . . .
C64 C 0.7189(9) 0.7737(4) 0.7872(4) 0.0246(19) Uani 1 1 d . . . . .
C103 C 0.7535(9) 0.6475(4) 0.9459(4) 0.024(2) Uani 1 1 d . . . . .
H10A H 0.839910 0.660252 0.960704 0.028 Uiso 1 1 calc R U . . .
H10B H 0.763947 0.623092 0.911269 0.028 Uiso 1 1 calc R U . . .
C86 C 0.7191(8) 0.7407(4) 0.9724(4) 0.024(2) Uani 1 1 d . . . . .
C81 C 0.8699(9) 0.8140(4) 1.0019(3) 0.025(2) Uani 1 1 d . . . . .
H81 H 0.950092 0.833224 0.997300 0.030 Uiso 1 1 calc R U . . .
C25 C 0.2374(8) 0.7310(4) 0.4378(4) 0.0192(19) Uani 1 1 d . . . . .
C114 C 0.9840(10) 0.5871(4) 0.8131(3) 0.027(2) Uani 1 1 d . . . . .
H114 H 1.064996 0.604555 0.824683 0.033 Uiso 1 1 calc R U . . .
C57 C -0.3449(9) 0.6130(4) 0.2947(3) 0.023(2) Uani 1 1 d . . . . .
C66 C 0.4943(8) 0.7572(4) 0.7539(3) 0.0221(19) Uani 1 1 d . . . . .
C22 C 0.1526(8) 0.8020(4) 0.2301(3) 0.0217(8) Uani 1 1 d . . . . .
H22 H 0.104663 0.819416 0.205643 0.026 Uiso 1 1 calc R U . . .
C52 C 0.1441(9) 0.6376(4) 0.2755(4) 0.027(2) Uani 1 1 d . . . . .
H52A H 0.237473 0.637313 0.269114 0.032 Uiso 1 1 calc R U . . .
H52B H 0.100012 0.635094 0.239748 0.032 Uiso 1 1 calc R U . . .
C11 C -0.1841(9) 0.8322(4) 0.5464(4) 0.024(2) Uani 1 1 d . . . . .
C17 C -0.1810(8) 0.8650(4) 0.3315(3) 0.0221(18) Uani 1 1 d . . . . .
C58 C -0.3140(8) 0.6701(4) 0.2851(3) 0.0199(12) Uani 1 1 d . . . . .
H58A H -0.286299 0.670894 0.246910 0.024 Uiso 1 1 calc R U . . .
H58B H -0.390654 0.691321 0.291204 0.024 Uiso 1 1 calc R U . . .
C9 C -0.0509(8) 0.7590(4) 0.5129(3) 0.0219(19) Uani 1 1 d . . . . .
C116 C 0.8729(8) 0.6692(4) 0.7855(4) 0.024(2) Uani 1 1 d . . . . .
H11A H 0.957046 0.690034 0.792178 0.029 Uiso 1 1 calc R U . . .
H11B H 0.846423 0.670921 0.747363 0.029 Uiso 1 1 calc R U . . .
C80 C 0.7954(8) 0.8324(4) 1.0462(3) 0.0226(19) Uani 1 1 d . . . . .
C47 C -0.0224(9) 0.5918(4) 0.4622(4) 0.027(2) Uani 1 1 d . . . . .
H47A H 0.019664 0.616267 0.437942 0.032 Uiso 1 1 calc R U . . .
H47B H -0.047382 0.556447 0.439648 0.032 Uiso 1 1 calc R U . . .
C69 C 0.2538(9) 0.7951(4) 0.7781(3) 0.026(2) Uani 1 1 d . . . . .
H69 H 0.172232 0.808130 0.787250 0.031 Uiso 1 1 calc R U . . .
C15 C -0.2615(8) 0.7821(4) 0.3679(3) 0.0208(11) Uani 1 1 d . . . . .
C21 C 0.0940(9) 0.7585(4) 0.2526(3) 0.0217(8) Uani 1 1 d . . . . .
C7 C 0.1756(8) 0.7609(4) 0.4821(3) 0.0194(18) Uani 1 1 d . . . . .
C71 C 0.2179(8) 0.7288(4) 0.8467(3) 0.022(2) Uani 1 1 d . . . . .
H71A H 0.225379 0.688853 0.844387 0.027 Uiso 1 1 calc R U . . .
H71B H 0.126253 0.735595 0.843424 0.027 Uiso 1 1 calc R U . . .
C10 C -0.0779(9) 0.8028(4) 0.5503(4) 0.024(2) Uani 1 1 d . . . . .
H10 H -0.020695 0.813422 0.580244 0.029 Uiso 1 1 calc R U . . .
C18 C -0.1183(9) 0.8311(4) 0.2915(4) 0.0238(19) Uani 1 1 d . . . . .
H18 H -0.068071 0.847796 0.265480 0.029 Uiso 1 1 calc R U . . .
C19 C -0.1255(8) 0.7754(4) 0.2879(3) 0.0208(11) Uani 1 1 d . . . . .
C68 C 0.3303(9) 0.8204(4) 0.7412(4) 0.0245(19) Uani 1 1 d . . . . .
C78 C 0.6340(8) 0.7593(4) 1.0135(3) 0.0219(19) Uani 1 1 d . . . . .
C113 C 0.6562(9) 0.5754(4) 0.7676(4) 0.027(2) Uani 1 1 d . . . . .
H11C H 0.624559 0.540114 0.746428 0.033 Uiso 1 1 calc R U . . .
H11D H 0.650649 0.604388 0.743929 0.033 Uiso 1 1 calc R U . . .
C16 C -0.2499(9) 0.8375(4) 0.3705(4) 0.025(2) Uani 1 1 d . . . . .
H16 H -0.289811 0.858797 0.399666 0.030 Uiso 1 1 calc R U . . .
C75 C 0.4033(8) 0.8166(4) 0.9903(4) 0.024(2) Uani 1 1 d . . . . .
H75 H 0.451001 0.836639 1.020061 0.029 Uiso 1 1 calc R U . . .
C112 C 0.5719(8) 0.5878(4) 0.8176(4) 0.024(2) Uani 1 1 d . . . . .
H11E H 0.581420 0.559519 0.841887 0.028 Uiso 1 1 calc R U . . .
H11F H 0.602737 0.623551 0.837903 0.028 Uiso 1 1 calc R U . . .
C55 C -0.1308(9) 0.5761(5) 0.2672(4) 0.031(2) Uani 1 1 d . . . . .
H55A H -0.116553 0.605594 0.243985 0.037 Uiso 1 1 calc R U . . .
H55B H -0.110429 0.541179 0.245552 0.037 Uiso 1 1 calc R U . . .
C41 C 0.3405(10) 0.8708(4) 0.2179(4) 0.031(2) Uani 1 1 d . . . . .
C6 C 0.2015(8) 0.8167(4) 0.4904(4) 0.0244(19) Uani 1 1 d . . . . .
H6 H 0.159480 0.837169 0.519502 0.029 Uiso 1 1 calc R U . . .
C29 C 0.3075(9) 0.9080(4) 0.4709(4) 0.031(2) Uani 1 1 d . . . . .
C99 C 0.3282(10) 0.9069(4) 0.9666(4) 0.031(2) Uani 1 1 d . . . . .
C33 C -0.2072(9) 0.8800(4) 0.5901(4) 0.028(2) Uani 1 1 d . . . . .
C49 C 0.3618(9) 0.5501(5) 0.4330(4) 0.035(3) Uani 1 1 d . . . . .
H49 H 0.439053 0.556090 0.413888 0.042 Uiso 1 1 calc R U . . .
C45 C -0.2048(9) 0.6475(4) 0.4452(4) 0.026(2) Uani 1 1 d . . . . .
H45A H -0.224554 0.623403 0.410488 0.031 Uiso 1 1 calc R U . . .
H45B H -0.286086 0.660648 0.460650 0.031 Uiso 1 1 calc R U . . .
C104 C 0.6824(8) 0.6163(4) 0.9857(4) 0.024(2) Uani 1 1 d . . . . .
H10C H 0.668414 0.641123 1.019674 0.029 Uiso 1 1 calc R U . . .
H10D H 0.734287 0.586711 0.994849 0.029 Uiso 1 1 calc R U . . .
C110 C 0.4029(10) 0.6362(4) 0.7762(4) 0.032(2) Uani 1 1 d . . . . .
H11G H 0.444802 0.633217 0.740139 0.039 Uiso 1 1 calc R U . . .
H11H H 0.309289 0.636214 0.770304 0.039 Uiso 1 1 calc R U . . .
C61 C 0.8611(9) 0.8373(4) 0.8690(4) 0.026(2) Uani 1 1 d . . . . .
H61 H 0.908472 0.858738 0.897998 0.032 Uiso 1 1 calc R U . . .
C4 C 0.3370(9) 0.8154(4) 0.4140(4) 0.025(2) Uani 1 1 d . . . . .
H4 H 0.390726 0.833918 0.390493 0.030 Uiso 1 1 calc R U . . .
C91 C 0.8124(10) 0.9267(4) 0.8344(4) 0.031(2) Uani 1 1 d . . . . .
C122 C 0.8569(10) 0.6821(5) 0.6358(4) 0.038(2) Uani 1 1 d . . . . .
H122 H 0.786175 0.696989 0.620397 0.046 Uiso 1 1 calc R U . . .
C111 C 0.4311(9) 0.5893(4) 0.8038(4) 0.033(2) Uani 1 1 d . . . . .
H11I H 0.402576 0.555083 0.780135 0.039 Uiso 1 1 calc R U . . .
H11J H 0.381228 0.590649 0.837905 0.039 Uiso 1 1 calc R U . . .
C87 C 0.8355(10) 0.8821(4) 1.0908(4) 0.033(2) Uani 1 1 d . . . . .
C12 C -0.2671(10) 0.8148(4) 0.5027(4) 0.030(2) Uani 1 1 d . . . . .
H12 H -0.341321 0.834035 0.498630 0.036 Uiso 1 1 calc R U . . .
C46 C -0.1408(9) 0.6165(4) 0.4845(4) 0.027(2) Uani 1 1 d . . . . .
H46A H -0.118482 0.641544 0.518304 0.033 Uiso 1 1 calc R U . . .
H46B H -0.201961 0.586968 0.494162 0.033 Uiso 1 1 calc R U . . .
C67 C 0.4499(9) 0.8012(4) 0.7302(4) 0.028(2) Uani 1 1 d . . . . .
H67 H 0.504036 0.818329 0.705710 0.033 Uiso 1 1 calc R U . . .
C54 C -0.0445(9) 0.5878(4) 0.3162(4) 0.027(2) Uani 1 1 d . . . . .
H54A H -0.063357 0.559155 0.340017 0.032 Uiso 1 1 calc R U . . .
H54B H -0.064766 0.623268 0.336967 0.032 Uiso 1 1 calc R U . . .
C51 C 0.3105(9) 0.6507(4) 0.4626(4) 0.027(2) Uani 1 1 d . . . . .
H51A H 0.300730 0.665869 0.501315 0.033 Uiso 1 1 calc R U . . .
H51B H 0.399240 0.660507 0.451665 0.033 Uiso 1 1 calc R U . . .
C119 C 1.0588(10) 0.6397(5) 0.6813(4) 0.038(2) Uani 1 1 d . . . . .
H119 H 1.128395 0.625166 0.697883 0.046 Uiso 1 1 calc R U . . .
C106 C 0.4527(9) 0.5822(5) 1.0046(4) 0.031(2) Uani 1 1 d . . . . .
H10E H 0.481791 0.555348 1.027500 0.037 Uiso 1 1 calc R U . . .
H10F H 0.442462 0.617030 1.028577 0.037 Uiso 1 1 calc R U . . .
C109 C 0.2397(9) 0.6500(4) 0.9622(4) 0.028(2) Uani 1 1 d . . . . .
H10G H 0.154267 0.659934 0.951291 0.033 Uiso 1 1 calc R U . . .
H10H H 0.254293 0.665320 1.001000 0.033 Uiso 1 1 calc R U . . .
C48 C 0.0749(8) 0.5819(4) 0.5054(4) 0.027(2) Uani 1 1 d . . . . .
H48A H 0.096595 0.616278 0.529977 0.033 Uiso 1 1 calc R U . . .
H48B H 0.037718 0.554268 0.527524 0.033 Uiso 1 1 calc R U . . .
C63 C 0.7308(9) 0.8312(4) 0.7916(4) 0.029(2) Uani 1 1 d . . . . .
H63 H 0.686924 0.848428 0.765730 0.035 Uiso 1 1 calc R U . . .
C140 C -0.3129(10) 0.6281(5) 0.1358(4) 0.0376(11) Uani 1 1 d . . . . .
H140 H -0.250127 0.604847 0.120268 0.045 Uiso 1 1 calc R U . . .
C139 C -0.4252(10) 0.6058(5) 0.1584(4) 0.0376(11) Uani 1 1 d . . . . .
C37 C -0.1724(9) 0.9263(4) 0.3358(4) 0.030(2) Uani 1 1 d . . . . .
C105 C 0.5523(8) 0.5913(4) 0.9617(3) 0.025(2) Uani 1 1 d . . . . .
H10I H 0.519344 0.615957 0.937359 0.030 Uiso 1 1 calc R U . . .
H10J H 0.565239 0.555861 0.939320 0.030 Uiso 1 1 calc R U . . .
C14 C -0.3271(8) 0.7562(4) 0.4135(4) 0.024(2) Uani 1 1 d . . . . .
H14A H -0.339895 0.716108 0.403208 0.029 Uiso 1 1 calc R U . . .
H14B H -0.411984 0.770977 0.420593 0.029 Uiso 1 1 calc R U . . .
C53 C 0.0997(9) 0.5903(5) 0.3036(4) 0.035(2) Uani 1 1 d . . . . .
H53A H 0.148438 0.592295 0.338183 0.042 Uiso 1 1 calc R U . . .
H53B H 0.119159 0.556066 0.280440 0.042 Uiso 1 1 calc R U . . .
C133 C 0.0055(9) 0.6415(5) 1.0633(4) 0.036(2) Uani 1 1 d . . . . .
H133 H -0.061416 0.616075 1.047982 0.043 Uiso 1 1 calc R U . . .
C20 C -0.0484(8) 0.7423(4) 0.2453(4) 0.024(2) Uani 1 1 d . . . . .
H20A H -0.076404 0.748403 0.208478 0.029 Uiso 1 1 calc R U . . .
H20B H -0.064412 0.702869 0.248264 0.029 Uiso 1 1 calc R U . . .
C121 C 0.9571(10) 0.7167(5) 0.6582(4) 0.039(2) Uani 1 1 d . . . . .
H121 H 0.955793 0.755122 0.658310 0.047 Uiso 1 1 calc R U . . .
C142 C -0.3842(10) 0.7176(5) 0.1590(4) 0.0376(11) Uani 1 1 d . . . . .
H142 H -0.370463 0.756037 0.159097 0.045 Uiso 1 1 calc R U . . .
C129 C 0.5651(9) 0.6964(5) 0.5590(4) 0.039(2) Uani 1 1 d . . . . .
H129 H 0.639124 0.708261 0.540403 0.047 Uiso 1 1 calc R U . . .
C130 C 0.5427(9) 0.6420(5) 0.5633(4) 0.035(2) Uani 1 1 d . . . . .
H130 H 0.602250 0.616716 0.548717 0.041 Uiso 1 1 calc R U . . .
C125 C 0.4311(9) 0.6230(5) 0.5896(4) 0.036(2) Uani 1 1 d . . . . .
C123 C 0.8572(10) 0.6266(5) 0.6352(4) 0.037(2) Uani 1 1 d . . . . .
H123 H 0.787446 0.603396 0.618875 0.044 Uiso 1 1 calc R U . . .
C35 C -0.3315(10) 0.9076(5) 0.5767(4) 0.040(3) Uani 1 1 d . . . . .
H35A H -0.320073 0.923119 0.542390 0.061 Uiso 1 1 calc R U . . .
H35B H -0.347937 0.936853 0.606164 0.061 Uiso 1 1 calc R U . . .
H35C H -0.404312 0.880170 0.572959 0.061 Uiso 1 1 calc R U . . .
C118 C 0.9589(11) 0.6039(5) 0.6582(4) 0.035(2) Uani 1 1 d . . . . .
C95 C 0.2874(9) 0.8702(4) 0.7181(4) 0.031(2) Uani 1 1 d . . . . .
C132 C 0.1100(10) 0.6239(5) 1.0901(4) 0.040(2) Uani 1 1 d . . . . .
C36 C -0.0944(10) 0.9237(5) 0.5900(5) 0.043(3) Uani 1 1 d . . . . .
H36A H -0.014923 0.908309 0.599573 0.064 Uiso 1 1 calc R U . . .
H36B H -0.110089 0.955499 0.616802 0.064 Uiso 1 1 calc R U . . .
H36C H -0.086586 0.935118 0.553671 0.064 Uiso 1 1 calc R U . . .
C141 C -0.2957(10) 0.6830(5) 0.1365(4) 0.0376(11) Uani 1 1 d . . . . .
H141 H -0.220288 0.697924 0.121015 0.045 Uiso 1 1 calc R U . . .
C97 C 0.2819(11) 0.9175(4) 0.7649(4) 0.040(3) Uani 1 1 d . . . . .
H97A H 0.253353 0.949838 0.750706 0.059 Uiso 1 1 calc R U . . .
H97B H 0.367280 0.926073 0.781464 0.059 Uiso 1 1 calc R U . . .
H97C H 0.221573 0.906727 0.792497 0.059 Uiso 1 1 calc R U . . .
C96 C 0.1524(10) 0.8572(5) 0.6926(4) 0.042(3) Uani 1 1 d . . . . .
H96A H 0.093181 0.845270 0.719999 0.062 Uiso 1 1 calc R U . . .
H96B H 0.155539 0.827980 0.661736 0.062 Uiso 1 1 calc R U . . .
H96C H 0.122813 0.890087 0.679778 0.062 Uiso 1 1 calc R U . . .
C120 C 1.0605(10) 0.6950(5) 0.6809(4) 0.041(2) Uani 1 1 d . . . . .
H120 H 1.131383 0.718353 0.695860 0.049 Uiso 1 1 calc R U . . .
C128 C 0.4819(10) 0.7345(5) 0.5811(4) 0.041(3) Uani 1 1 d . . . . .
H128 H 0.499223 0.772369 0.578889 0.049 Uiso 1 1 calc R U . . .
C127 C 0.3752(10) 0.7162(6) 0.6059(5) 0.047(3) Uani 1 1 d . . . . .
H127 H 0.315469 0.741633 0.620093 0.056 Uiso 1 1 calc R U . . .
C94 C 0.6914(13) 0.9460(5) 0.8099(5) 0.057(3) Uani 1 1 d . . . . .
H94A H 0.690673 0.935618 0.770251 0.085 Uiso 1 1 calc R U . . .
H94B H 0.691179 0.985910 0.818302 0.085 Uiso 1 1 calc R U . . .
H94C H 0.615249 0.928864 0.825466 0.085 Uiso 1 1 calc R U . . .
C30 C 0.4270(11) 0.9299(5) 0.4432(5) 0.052(3) Uani 1 1 d . . . . .
H30A H 0.440135 0.969531 0.453972 0.078 Uiso 1 1 calc R U . . .
H30B H 0.415871 0.922125 0.403529 0.078 Uiso 1 1 calc R U . . .
H30C H 0.501745 0.912079 0.454305 0.078 Uiso 1 1 calc R U . . .
C143 C -0.4924(10) 0.6960(5) 0.1812(4) 0.0376(11) Uani 1 1 d . . . . .
H143 H -0.554762 0.719446 0.196772 0.045 Uiso 1 1 calc R U . . .
C135 C 0.0986(11) 0.7357(5) 1.0806(4) 0.044(3) Uani 1 1 d . . . . .
H135 H 0.094931 0.773340 1.077108 0.053 Uiso 1 1 calc R U . . .
C44 C 0.3556(11) 0.9203(4) 0.2634(4) 0.041(3) Uani 1 1 d . . . . .
H44A H 0.270871 0.929684 0.276967 0.062 Uiso 1 1 calc R U . . .
H44B H 0.398136 0.951680 0.248665 0.062 Uiso 1 1 calc R U . . .
H44C H 0.407338 0.910882 0.293361 0.062 Uiso 1 1 calc R U . . .
C43 C 0.4711(11) 0.8577(5) 0.1939(5) 0.050(3) Uani 1 1 d . . . . .
H43A H 0.533297 0.857660 0.223480 0.075 Uiso 1 1 calc R U . . .
H43B H 0.499793 0.885410 0.170855 0.075 Uiso 1 1 calc R U . . .
H43C H 0.463857 0.821533 0.171837 0.075 Uiso 1 1 calc R U . . .
C124 C 0.4059(11) 0.5650(5) 0.5948(5) 0.052(3) Uani 1 1 d . . . . .
H12A H 0.432048 0.542785 0.561343 0.078 Uiso 1 1 calc R U . . .
H12B H 0.314189 0.557310 0.600582 0.078 Uiso 1 1 calc R U . . .
H12C H 0.454642 0.556166 0.625858 0.078 Uiso 1 1 calc R U . . .
C42 C 0.2570(12) 0.8878(5) 0.1726(4) 0.049(3) Uani 1 1 d . . . . .
H42A H 0.252451 0.858879 0.141292 0.074 Uiso 1 1 calc R U . . .
H42B H 0.294829 0.921864 0.161283 0.074 Uiso 1 1 calc R U . . .
H42C H 0.170483 0.893510 0.186417 0.074 Uiso 1 1 calc R U . . .
C144 C -0.5114(10) 0.6401(5) 0.1810(4) 0.0376(11) Uani 1 1 d . . . . .
H144 H -0.586525 0.625489 0.196957 0.045 Uiso 1 1 calc R U . . .
C137 C 0.2045(9) 0.6617(5) 1.1109(4) 0.040(2) Uani 1 1 d . . . . .
H137 H 0.275581 0.649820 1.128889 0.048 Uiso 1 1 calc R U . . .
C98 C 0.3753(11) 0.8881(5) 0.6739(4) 0.047(3) Uani 1 1 d . . . . .
H98A H 0.340646 0.919080 0.659256 0.071 Uiso 1 1 calc R U . . .
H98B H 0.381160 0.857606 0.644516 0.071 Uiso 1 1 calc R U . . .
H98C H 0.460820 0.899238 0.689417 0.071 Uiso 1 1 calc R U . . .
C126 C 0.3517(10) 0.6626(5) 0.6110(4) 0.043(3) Uani 1 1 d . . . . .
H126 H 0.277495 0.651808 0.630119 0.052 Uiso 1 1 calc R U . . .
C134 C 0.0020(11) 0.6974(5) 1.0596(4) 0.044(3) Uani 1 1 d . . . . .
H134 H -0.069309 0.709587 1.041965 0.053 Uiso 1 1 calc R U . . .
C34 C -0.2221(11) 0.8612(5) 0.6456(4) 0.041(3) Uani 1 1 d . . . . .
H34A H -0.287326 0.830593 0.643523 0.062 Uiso 1 1 calc R U . . .
H34B H -0.248335 0.891544 0.671997 0.062 Uiso 1 1 calc R U . . .
H34C H -0.140122 0.849412 0.657235 0.062 Uiso 1 1 calc R U . . .
C40 C -0.1538(12) 0.9533(5) 0.3952(5) 0.052(3) Uani 1 1 d . . . . .
H40A H -0.089304 0.934649 0.413097 0.078 Uiso 1 1 calc R U . . .
H40B H -0.235205 0.950376 0.414538 0.078 Uiso 1 1 calc R U . . .
H40C H -0.125014 0.991940 0.395850 0.078 Uiso 1 1 calc R U . . .
C90 C 0.7345(12) 0.9231(5) 1.0914(5) 0.049(3) Uani 1 1 d . . . . .
H90A H 0.740757 0.940637 1.058125 0.074 Uiso 1 1 calc R U . . .
H90B H 0.748047 0.951066 1.123327 0.074 Uiso 1 1 calc R U . . .
H90C H 0.649352 0.904312 1.093144 0.074 Uiso 1 1 calc R U . . .
C131 C 0.1139(12) 0.5640(6) 1.0946(6) 0.060(3) Uani 1 1 d . . . . .
H13D H 0.044457 0.552764 1.118168 0.090 Uiso 1 1 calc R U . . .
H13E H 0.196479 0.557325 1.110347 0.090 Uiso 1 1 calc R U . . .
H13F H 0.103484 0.542726 1.058300 0.090 Uiso 1 1 calc R U . . .
C31 C 0.3230(12) 0.9265(5) 0.5305(5) 0.049(3) Uani 1 1 d . . . . .
H31A H 0.389395 0.906414 0.545383 0.074 Uiso 1 1 calc R U . . .
H31B H 0.241700 0.919470 0.548840 0.074 Uiso 1 1 calc R U . . .
H31C H 0.348188 0.965805 0.536552 0.074 Uiso 1 1 calc R U . . .
C136 C 0.2001(11) 0.7172(6) 1.1068(4) 0.048(3) Uani 1 1 d . . . . .
H136 H 0.267327 0.742500 1.122086 0.058 Uiso 1 1 calc R U . . .
C93 C 0.8201(12) 0.9539(5) 0.8938(4) 0.049(3) Uani 1 1 d . . . . .
H93A H 0.739788 0.945353 0.912195 0.073 Uiso 1 1 calc R U . . .
H93B H 0.834021 0.993690 0.894713 0.073 Uiso 1 1 calc R U . . .
H93C H 0.891433 0.940246 0.912399 0.073 Uiso 1 1 calc R U . . .
C92 C 0.9297(13) 0.9431(5) 0.8042(6) 0.065(4) Uani 1 1 d . . . . .
H92A H 1.005751 0.942109 0.827050 0.098 Uiso 1 1 calc R U . . .
H92B H 0.923582 0.980317 0.795245 0.098 Uiso 1 1 calc R U . . .
H92C H 0.936379 0.917711 0.770492 0.098 Uiso 1 1 calc R U . . .
C88 C 0.8416(12) 0.8610(5) 1.1458(4) 0.049(3) Uani 1 1 d . . . . .
H88A H 0.754444 0.853054 1.158515 0.074 Uiso 1 1 calc R U . . .
H88B H 0.886559 0.888910 1.172355 0.074 Uiso 1 1 calc R U . . .
H88C H 0.887682 0.827542 1.141996 0.074 Uiso 1 1 calc R U . . .
C138 C -0.4478(15) 0.5445(5) 0.1592(5) 0.067(4) Uani 1 1 d . . . . .
H13A H -0.376444 0.525777 0.141319 0.100 Uiso 1 1 calc R U . . .
H13B H -0.453584 0.536924 0.197082 0.100 Uiso 1 1 calc R U . . .
H13C H -0.527915 0.531170 0.139839 0.100 Uiso 1 1 calc R U . . .
C117 C 0.9608(16) 0.5433(5) 0.6585(5) 0.069(4) Uani 1 1 d . . . . .
H11K H 0.883044 0.524851 0.640614 0.104 Uiso 1 1 calc R U . . .
H11L H 1.036270 0.529971 0.638891 0.104 Uiso 1 1 calc R U . . .
H11M H 0.964459 0.535411 0.696254 0.104 Uiso 1 1 calc R U . . .
C89 C 0.9658(11) 0.9089(5) 1.0779(5) 0.056(3) Uani 1 1 d . . . . .
H89A H 1.030970 0.882246 1.077972 0.084 Uiso 1 1 calc R U . . .
H89B H 0.987782 0.940368 1.105590 0.084 Uiso 1 1 calc R U . . .
H89C H 0.962212 0.921119 1.041920 0.084 Uiso 1 1 calc R U . . .
C39 C -0.0625(12) 0.9487(5) 0.3032(5) 0.057(3) Uani 1 1 d . . . . .
H39A H -0.054176 0.988678 0.311145 0.085 Uiso 1 1 calc R U . . .
H39B H -0.079648 0.937860 0.264167 0.085 Uiso 1 1 calc R U . . .
H39C H 0.017343 0.933803 0.313257 0.085 Uiso 1 1 calc R U . . .
C101 C 0.4233(14) 0.9301(5) 0.9265(6) 0.069(4) Uani 1 1 d . . . . .
H10K H 0.423888 0.970152 0.931554 0.104 Uiso 1 1 calc R U . . .
H10L H 0.397046 0.915740 0.889048 0.104 Uiso 1 1 calc R U . . .
H10M H 0.509376 0.919191 0.933553 0.104 Uiso 1 1 calc R U . . .
C102 C 0.3575(14) 0.9311(5) 1.0242(5) 0.065(4) Uani 1 1 d . . . . .
H10N H 0.446876 0.925889 1.032879 0.098 Uiso 1 1 calc R U . . .
H10O H 0.300739 0.912941 1.048777 0.098 Uiso 1 1 calc R U . . .
H10P H 0.344263 0.970303 1.028742 0.098 Uiso 1 1 calc R U . . .
C38 C -0.3045(12) 0.9433(6) 0.3159(7) 0.075(5) Uani 1 1 d . . . . .
H38A H -0.374244 0.921210 0.330613 0.112 Uiso 1 1 calc R U . . .
H38B H -0.308537 0.937117 0.275970 0.112 Uiso 1 1 calc R U . . .
H38C H -0.313226 0.982127 0.328711 0.112 Uiso 1 1 calc R U . . .
C32 C 0.1892(12) 0.9313(5) 0.4512(6) 0.064(4) Uani 1 1 d . . . . .
H32A H 0.200951 0.971329 0.456164 0.096 Uiso 1 1 calc R U . . .
H32B H 0.114994 0.919796 0.472078 0.096 Uiso 1 1 calc R U . . .
H32C H 0.174892 0.917816 0.412406 0.096 Uiso 1 1 calc R U . . .
C100 C 0.1946(12) 0.9249(5) 0.9514(6) 0.063(4) Uani 1 1 d . . . . .
H10Q H 0.187640 0.963451 0.966152 0.094 Uiso 1 1 calc R U . . .
H10R H 0.127154 0.902250 0.966785 0.094 Uiso 1 1 calc R U . . .
H10S H 0.184959 0.920492 0.911606 0.094 Uiso 1 1 calc R U . . .


_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
O5 C27 1.387(11) . ?
O5 C58 1.422(10) . ?
O1 C83 1.381(11) . ?
O1 C116 1.445(10) . ?
O6 C28 1.384(11) . ?
O6 C52 1.452(11) . ?
O3 C85 1.378(11) . ?
O3 C109 1.452(11) . ?
O7 C25 1.378(11) . ?
O7 C51 1.452(10) . ?
O4 C103 1.466(11) . ?
O4 C86 1.390(11) . ?
O8 C26 1.424(11) . ?
O8 C45 1.460(11) . ?
O2 C84 1.379(11) . ?
O2 C110 1.445(12) . ?
N7 N8 1.352(11) . ?
N7 C57 1.352(12) . ?
N7 C55 1.456(12) . ?
N6 N5 1.346(11) . ?
N6 C108 1.351(12) . ?
N6 C106 1.472(12) . ?
N3 N2 1.312(11) . ?
N3 C114 1.376(13) . ?
N1 N2 1.359(11) . ?
N1 C115 1.330(12) . ?
N1 C113 1.472(11) . ?
N11 N10 1.351(11) . ?
N11 N12 1.308(11) . ?
N8 N9 1.343(11) . ?
N4 N5 1.318(11) . ?
N4 C107 1.350(13) . ?
N10 C50 1.348(12) . ?
N10 C48 1.449(11) . ?
N12 C49 1.365(13) . ?
N9 C56 1.326(13) . ?
C83 C60 1.378(13) . ?
C83 C64 1.396(13) . ?
C27 C15 1.412(12) . ?
C27 C19 1.397(13) . ?
C28 C1 1.360(12) . ?
C28 C21 1.404(12) . ?
C82 C59 1.521(12) . ?
C82 C86 1.386(13) . ?
C82 C81 1.348(13) . ?
C3 C2 1.529(12) . ?
C3 C25 1.397(12) . ?
C3 C4 1.392(13) . ?
C70 C84 1.396(12) . ?
C70 C69 1.381(13) . ?
C70 C71 1.512(12) . ?
C85 C72 1.420(12) . ?
C85 C76 1.361(13) . ?
C1 C24 1.413(13) . ?
C1 C2 1.528(12) . ?
C26 C13 1.366(13) . ?
C26 C9 1.355(12) . ?
C13 C12 1.411(14) . ?
C13 C14 1.516(12) . ?
C62 C61 1.367(13) . ?
C62 C91 1.548(14) . ?
C62 C63 1.374(13) . ?
C60 C59 1.563(12) . ?
C60 C61 1.360(14) . ?
C56 H56 0.9500 . ?
C56 C57 1.383(13) . ?
C84 C66 1.377(13) . ?
C72 C73 1.375(13) . ?
C72 C71 1.539(12) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.537(12) . ?
C8 C7 1.504(12) . ?
C50 C49 1.356(14) . ?
C50 C51 1.497(14) . ?
C73 H73 0.9500 . ?
C73 C74 1.369(13) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C5 C6 1.390(13) . ?
C5 C29 1.545(14) . ?
C5 C4 1.376(13) . ?
C24 H24 0.9500 . ?
C24 C23 1.381(12) . ?
C108 C107 1.371(14) . ?
C108 C109 1.473(14) . ?
C107 H107 0.9500 . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65 C64 1.521(13) . ?
C65 C66 1.506(12) . ?
C74 C75 1.403(13) . ?
C74 C99 1.520(14) . ?
C115 C114 1.367(13) . ?
C115 C116 1.472(14) . ?
C79 H79 0.9500 . ?
C79 C80 1.397(13) . ?
C79 C78 1.397(13) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C77 C76 1.542(12) . ?
C77 C78 1.508(12) . ?
C76 C75 1.389(14) . ?
C23 C22 1.394(12) . ?
C23 C41 1.530(14) . ?
C64 C63 1.407(14) . ?
C103 H10A 0.9900 . ?
C103 H10B 0.9900 . ?
C103 C104 1.497(13) . ?
C86 C78 1.404(13) . ?
C81 H81 0.9500 . ?
C81 C80 1.389(12) . ?
C25 C7 1.419(13) . ?
C114 H114 0.9500 . ?
C57 C58 1.475(13) . ?
C66 C67 1.408(14) . ?
C22 H22 0.9500 . ?
C22 C21 1.381(13) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.485(14) . ?
C11 C10 1.379(13) . ?
C11 C33 1.525(14) . ?
C11 C12 1.389(13) . ?
C17 C18 1.403(13) . ?
C17 C16 1.421(13) . ?
C17 C37 1.502(14) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C9 C10 1.371(13) . ?
C116 H11A 0.9900 . ?
C116 H11B 0.9900 . ?
C80 C87 1.571(14) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C46 1.491(13) . ?
C47 C48 1.530(12) . ?
C69 H69 0.9500 . ?
C69 C68 1.397(13) . ?
C15 C16 1.358(13) . ?
C15 C14 1.512(13) . ?
C21 C20 1.520(12) . ?
C7 C6 1.375(13) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C10 H10 0.9500 . ?
C18 H18 0.9500 . ?
C18 C19 1.364(13) . ?
C19 C20 1.514(13) . ?
C68 C67 1.383(13) . ?
C68 C95 1.519(14) . ?
C113 H11C 0.9900 . ?
C113 H11D 0.9900 . ?
C113 C112 1.529(13) . ?
C16 H16 0.9500 . ?
C75 H75 0.9500 . ?
C112 H11E 0.9900 . ?
C112 H11F 0.9900 . ?
C112 C111 1.516(12) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C54 1.496(13) . ?
C41 C44 1.546(15) . ?
C41 C43 1.528(14) . ?
C41 C42 1.541(14) . ?
C6 H6 0.9500 . ?
C29 C30 1.528(14) . ?
C29 C31 1.489(14) . ?
C29 C32 1.508(15) . ?
C99 C101 1.542(16) . ?
C99 C102 1.492(15) . ?
C99 C100 1.557(15) . ?
C33 C35 1.565(13) . ?
C33 C36 1.543(14) . ?
C33 C34 1.511(13) . ?
C49 H49 0.9500 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.501(13) . ?
C104 H10C 0.9900 . ?
C104 H10D 0.9900 . ?
C104 C105 1.539(12) . ?
C110 H11G 0.9900 . ?
C110 H11H 0.9900 . ?
C110 C111 1.468(14) . ?
C61 H61 0.9500 . ?
C4 H4 0.9500 . ?
C91 C94 1.537(15) . ?
C91 C93 1.531(14) . ?
C91 C92 1.498(15) . ?
C122 H122 0.9500 . ?
C122 C121 1.373(15) . ?
C122 C123 1.371(15) . ?
C111 H11I 0.9900 . ?
C111 H11J 0.9900 . ?
C87 C90 1.512(15) . ?
C87 C88 1.526(14) . ?
C87 C89 1.525(15) . ?
C12 H12 0.9500 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C67 H67 0.9500 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C53 1.540(13) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C119 H119 0.9500 . ?
C119 C118 1.391(15) . ?
C119 C120 1.368(16) . ?
C106 H10E 0.9900 . ?
C106 H10F 0.9900 . ?
C106 C105 1.516(13) . ?
C109 H10G 0.9900 . ?
C109 H10H 0.9900 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C63 H63 0.9500 . ?
C140 H140 0.9500 . ?
C140 C139 1.411(15) . ?
C140 C141 1.354(15) . ?
C139 C144 1.350(15) . ?
C139 C138 1.520(16) . ?
C37 C40 1.536(15) . ?
C37 C39 1.521(15) . ?
C37 C38 1.569(14) . ?
C105 H10I 0.9900 . ?
C105 H10J 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C133 H133 0.9500 . ?
C133 C132 1.403(14) . ?
C133 C134 1.399(16) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C121 H121 0.9500 . ?
C121 C120 1.389(15) . ?
C142 H142 0.9500 . ?
C142 C141 1.372(15) . ?
C142 C143 1.365(15) . ?
C129 H129 0.9500 . ?
C129 C130 1.367(16) . ?
C129 C128 1.386(15) . ?
C130 H130 0.9500 . ?
C130 C125 1.418(14) . ?
C125 C124 1.461(16) . ?
C125 C126 1.380(15) . ?
C123 H123 0.9500 . ?
C123 C118 1.394(14) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C118 C117 1.500(16) . ?
C95 C97 1.535(15) . ?
C95 C96 1.542(14) . ?
C95 C98 1.520(14) . ?
C132 C137 1.363(15) . ?
C132 C131 1.503(17) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C141 H141 0.9500 . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C120 H120 0.9500 . ?
C128 H128 0.9500 . ?
C128 C127 1.353(15) . ?
C127 H127 0.9500 . ?
C127 C126 1.353(17) . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C143 H143 0.9500 . ?
C143 C144 1.382(15) . ?
C135 H135 0.9500 . ?
C135 C134 1.386(16) . ?
C135 C136 1.379(16) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C124 H12A 0.9800 . ?
C124 H12B 0.9800 . ?
C124 H12C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C144 H144 0.9500 . ?
C137 H137 0.9500 . ?
C137 C136 1.393(17) . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C126 H126 0.9500 . ?
C134 H134 0.9500 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C131 H13D 0.9800 . ?
C131 H13E 0.9800 . ?
C131 H13F 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C136 H136 0.9500 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C138 H13A 0.9800 . ?
C138 H13B 0.9800 . ?
C138 H13C 0.9800 . ?
C117 H11K 0.9800 . ?
C117 H11L 0.9800 . ?
C117 H11M 0.9800 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C101 H10K 0.9800 . ?
C101 H10L 0.9800 . ?
C101 H10M 0.9800 . ?
C102 H10N 0.9800 . ?
C102 H10O 0.9800 . ?
C102 H10P 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C100 H10Q 0.9800 . ?
C100 H10R 0.9800 . ?
C100 H10S 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C27 O5 C58 112.8(6) . . ?
C83 O1 C116 112.0(7) . . ?
C28 O6 C52 111.2(7) . . ?
C85 O3 C109 110.8(7) . . ?
C25 O7 C51 110.9(7) . . ?
C86 O4 C103 111.6(6) . . ?
C26 O8 C45 112.2(7) . . ?
C84 O2 C110 110.2(7) . . ?
N8 N7 C57 110.9(8) . . ?
N8 N7 C55 119.7(8) . . ?
C57 N7 C55 129.1(8) . . ?
N5 N6 C108 113.0(8) . . ?
N5 N6 C106 117.9(8) . . ?
C108 N6 C106 128.6(9) . . ?
N2 N3 C114 108.6(8) . . ?
N2 N1 C113 118.2(8) . . ?
C115 N1 N2 111.6(8) . . ?
C115 N1 C113 129.9(8) . . ?
N12 N11 N10 107.8(8) . . ?
N3 N2 N1 106.6(8) . . ?
N9 N8 N7 107.0(8) . . ?
N5 N4 C107 108.9(8) . . ?
N4 N5 N6 105.7(8) . . ?
N11 N10 C48 118.5(8) . . ?
C50 N10 N11 110.2(8) . . ?
C50 N10 C48 131.1(9) . . ?
N11 N12 C49 108.2(8) . . ?
C56 N9 N8 108.0(8) . . ?
O1 C83 C64 119.7(8) . . ?
C60 C83 O1 120.4(8) . . ?
C60 C83 C64 119.9(9) . . ?
O5 C27 C15 119.5(8) . . ?
O5 C27 C19 120.5(8) . . ?
C19 C27 C15 120.0(9) . . ?
O6 C28 C21 119.6(8) . . ?
C1 C28 O6 118.3(8) . . ?
C1 C28 C21 122.1(9) . . ?
C86 C82 C59 120.6(8) . . ?
C81 C82 C59 120.2(8) . . ?
C81 C82 C86 119.0(9) . . ?
C25 C3 C2 121.9(9) . . ?
C4 C3 C2 118.4(8) . . ?
C4 C3 C25 119.5(8) . . ?
C84 C70 C71 119.6(8) . . ?
C69 C70 C84 119.1(8) . . ?
C69 C70 C71 121.2(8) . . ?
O3 C85 C72 118.5(8) . . ?
C76 C85 O3 121.6(8) . . ?
C76 C85 C72 119.8(9) . . ?
C28 C1 C24 118.9(8) . . ?
C28 C1 C2 120.8(8) . . ?
C24 C1 C2 119.8(8) . . ?
C13 C26 O8 117.3(7) . . ?
C9 C26 O8 119.7(8) . . ?
C9 C26 C13 123.0(9) . . ?
C26 C13 C12 117.5(8) . . ?
C26 C13 C14 123.1(8) . . ?
C12 C13 C14 119.2(8) . . ?
C61 C62 C91 122.3(8) . . ?
C61 C62 C63 116.7(9) . . ?
C63 C62 C91 121.0(8) . . ?
C83 C60 C59 120.7(9) . . ?
C61 C60 C83 120.2(8) . . ?
C61 C60 C59 118.7(8) . . ?
N9 C56 H56 124.7 . . ?
N9 C56 C57 110.6(9) . . ?
C57 C56 H56 124.7 . . ?
O2 C84 C70 118.9(8) . . ?
C66 C84 O2 119.7(8) . . ?
C66 C84 C70 121.1(9) . . ?
C85 C72 C71 122.6(9) . . ?
C73 C72 C85 117.4(8) . . ?
C73 C72 C71 119.7(8) . . ?
H8A C8 H8B 108.2 . . ?
C9 C8 H8A 109.7 . . ?
C9 C8 H8B 109.7 . . ?
C7 C8 H8A 109.7 . . ?
C7 C8 H8B 109.7 . . ?
C7 C8 C9 109.9(7) . . ?
N10 C50 C49 105.0(9) . . ?
N10 C50 C51 124.6(9) . . ?
C49 C50 C51 130.2(9) . . ?
C72 C73 H73 117.7 . . ?
C74 C73 C72 124.5(9) . . ?
C74 C73 H73 117.7 . . ?
C82 C59 C60 108.6(7) . . ?
C82 C59 H59A 110.0 . . ?
C82 C59 H59B 110.0 . . ?
C60 C59 H59A 110.0 . . ?
C60 C59 H59B 110.0 . . ?
H59A C59 H59B 108.3 . . ?
C6 C5 C29 120.4(9) . . ?
C4 C5 C6 117.1(9) . . ?
C4 C5 C29 122.3(8) . . ?
C1 C24 H24 119.5 . . ?
C23 C24 C1 121.0(8) . . ?
C23 C24 H24 119.5 . . ?
N6 C108 C107 102.3(9) . . ?
N6 C108 C109 125.8(9) . . ?
C107 C108 C109 131.8(9) . . ?
N4 C107 C108 110.1(9) . . ?
N4 C107 H107 124.9 . . ?
C108 C107 H107 124.9 . . ?
H65A C65 H65B 108.2 . . ?
C64 C65 H65A 109.7 . . ?
C64 C65 H65B 109.7 . . ?
C66 C65 H65A 109.7 . . ?
C66 C65 H65B 109.7 . . ?
C66 C65 C64 109.9(7) . . ?
C73 C74 C75 115.9(9) . . ?
C73 C74 C99 121.7(8) . . ?
C75 C74 C99 121.9(8) . . ?
N1 C115 C114 105.0(9) . . ?
N1 C115 C116 124.8(8) . . ?
C114 C115 C116 130.3(9) . . ?
C80 C79 H79 119.2 . . ?
C78 C79 H79 119.2 . . ?
C78 C79 C80 121.7(9) . . ?
C3 C2 H2A 110.1 . . ?
C3 C2 H2B 110.1 . . ?
C1 C2 C3 107.9(7) . . ?
C1 C2 H2A 110.1 . . ?
C1 C2 H2B 110.1 . . ?
H2A C2 H2B 108.4 . . ?
H77A C77 H77B 108.2 . . ?
C76 C77 H77A 109.6 . . ?
C76 C77 H77B 109.6 . . ?
C78 C77 H77A 109.6 . . ?
C78 C77 H77B 109.6 . . ?
C78 C77 C76 110.1(7) . . ?
C85 C76 C77 121.6(9) . . ?
C85 C76 C75 120.1(8) . . ?
C75 C76 C77 118.2(8) . . ?
C24 C23 C22 118.0(9) . . ?
C24 C23 C41 120.2(8) . . ?
C22 C23 C41 121.6(8) . . ?
C83 C64 C65 122.8(9) . . ?
C83 C64 C63 117.1(9) . . ?
C63 C64 C65 120.0(8) . . ?
O4 C103 H10A 109.5 . . ?
O4 C103 H10B 109.5 . . ?
O4 C103 C104 110.8(7) . . ?
H10A C103 H10B 108.1 . . ?
C104 C103 H10A 109.5 . . ?
C104 C103 H10B 109.5 . . ?
O4 C86 C78 120.2(8) . . ?
C82 C86 O4 118.6(8) . . ?
C82 C86 C78 120.9(9) . . ?
C82 C81 H81 118.4 . . ?
C82 C81 C80 123.3(9) . . ?
C80 C81 H81 118.4 . . ?
O7 C25 C3 120.2(8) . . ?
O7 C25 C7 119.9(8) . . ?
C3 C25 C7 119.8(9) . . ?
N3 C114 H114 125.9 . . ?
C115 C114 N3 108.2(9) . . ?
C115 C114 H114 125.9 . . ?
N7 C57 C56 103.5(9) . . ?
N7 C57 C58 123.9(8) . . ?
C56 C57 C58 132.6(9) . . ?
C84 C66 C65 121.7(9) . . ?
C84 C66 C67 117.8(9) . . ?
C67 C66 C65 120.5(8) . . ?
C23 C22 H22 118.7 . . ?
C21 C22 C23 122.7(8) . . ?
C21 C22 H22 118.7 . . ?
O6 C52 H52A 109.9 . . ?
O6 C52 H52B 109.9 . . ?
O6 C52 C53 108.7(8) . . ?
H52A C52 H52B 108.3 . . ?
C53 C52 H52A 109.9 . . ?
C53 C52 H52B 109.9 . . ?
C10 C11 C33 119.5(8) . . ?
C10 C11 C12 116.9(9) . . ?
C12 C11 C33 123.5(9) . . ?
C18 C17 C16 115.3(9) . . ?
C18 C17 C37 123.7(9) . . ?
C16 C17 C37 121.0(8) . . ?
O5 C58 C57 108.6(7) . . ?
O5 C58 H58A 110.0 . . ?
O5 C58 H58B 110.0 . . ?
C57 C58 H58A 110.0 . . ?
C57 C58 H58B 110.0 . . ?
H58A C58 H58B 108.4 . . ?
C26 C9 C8 121.4(8) . . ?
C26 C9 C10 118.0(8) . . ?
C10 C9 C8 120.5(8) . . ?
O1 C116 C115 109.2(7) . . ?
O1 C116 H11A 109.8 . . ?
O1 C116 H11B 109.8 . . ?
C115 C116 H11A 109.8 . . ?
C115 C116 H11B 109.8 . . ?
H11A C116 H11B 108.3 . . ?
C79 C80 C87 118.0(8) . . ?
C81 C80 C79 117.1(9) . . ?
C81 C80 C87 124.8(9) . . ?
H47A C47 H47B 107.6 . . ?
C46 C47 H47A 108.6 . . ?
C46 C47 H47B 108.6 . . ?
C46 C47 C48 114.7(8) . . ?
C48 C47 H47A 108.6 . . ?
C48 C47 H47B 108.6 . . ?
C70 C69 H69 119.2 . . ?
C70 C69 C68 121.7(9) . . ?
C68 C69 H69 119.2 . . ?
C27 C15 C14 121.0(9) . . ?
C16 C15 C27 118.9(9) . . ?
C16 C15 C14 119.7(8) . . ?
C28 C21 C20 120.0(8) . . ?
C22 C21 C28 117.4(8) . . ?
C22 C21 C20 122.2(8) . . ?
C25 C7 C8 120.8(8) . . ?
C6 C7 C8 121.8(8) . . ?
C6 C7 C25 117.2(8) . . ?
C70 C71 C72 107.1(7) . . ?
C70 C71 H71A 110.3 . . ?
C70 C71 H71B 110.3 . . ?
C72 C71 H71A 110.3 . . ?
C72 C71 H71B 110.3 . . ?
H71A C71 H71B 108.5 . . ?
C11 C10 H10 118.5 . . ?
C9 C10 C11 123.1(9) . . ?
C9 C10 H10 118.5 . . ?
C17 C18 H18 118.2 . . ?
C19 C18 C17 123.5(9) . . ?
C19 C18 H18 118.2 . . ?
C27 C19 C20 121.1(9) . . ?
C18 C19 C27 119.0(9) . . ?
C18 C19 C20 119.8(8) . . ?
C69 C68 C95 120.8(9) . . ?
C67 C68 C69 117.4(9) . . ?
C67 C68 C95 121.6(9) . . ?
C79 C78 C77 121.3(8) . . ?
C79 C78 C86 117.5(8) . . ?
C86 C78 C77 121.1(8) . . ?
N1 C113 H11C 109.4 . . ?
N1 C113 H11D 109.4 . . ?
N1 C113 C112 111.0(7) . . ?
H11C C113 H11D 108.0 . . ?
C112 C113 H11C 109.4 . . ?
C112 C113 H11D 109.4 . . ?
C17 C16 H16 118.5 . . ?
C15 C16 C17 123.1(9) . . ?
C15 C16 H16 118.5 . . ?
C74 C75 H75 119.2 . . ?
C76 C75 C74 121.7(9) . . ?
C76 C75 H75 119.2 . . ?
C113 C112 H11E 108.8 . . ?
C113 C112 H11F 108.8 . . ?
H11E C112 H11F 107.7 . . ?
C111 C112 C113 113.7(8) . . ?
C111 C112 H11E 108.8 . . ?
C111 C112 H11F 108.8 . . ?
N7 C55 H55A 109.6 . . ?
N7 C55 H55B 109.6 . . ?
N7 C55 C54 110.4(8) . . ?
H55A C55 H55B 108.1 . . ?
C54 C55 H55A 109.6 . . ?
C54 C55 H55B 109.6 . . ?
C23 C41 C44 109.2(8) . . ?
C23 C41 C42 112.1(8) . . ?
C43 C41 C23 110.0(9) . . ?
C43 C41 C44 110.2(9) . . ?
C43 C41 C42 108.2(9) . . ?
C42 C41 C44 106.9(9) . . ?
C5 C6 H6 117.9 . . ?
C7 C6 C5 124.1(9) . . ?
C7 C6 H6 117.9 . . ?
C30 C29 C5 112.5(8) . . ?
C31 C29 C5 111.5(9) . . ?
C31 C29 C30 107.2(9) . . ?
C31 C29 C32 108.4(10) . . ?
C32 C29 C5 106.5(8) . . ?
C32 C29 C30 110.7(10) . . ?
C74 C99 C101 108.0(9) . . ?
C74 C99 C100 110.5(9) . . ?
C101 C99 C100 105.7(10) . . ?
C102 C99 C74 113.0(9) . . ?
C102 C99 C101 111.7(11) . . ?
C102 C99 C100 107.7(10) . . ?
C11 C33 C35 110.4(8) . . ?
C11 C33 C36 108.7(8) . . ?
C36 C33 C35 107.0(9) . . ?
C34 C33 C11 111.1(9) . . ?
C34 C33 C35 108.6(8) . . ?
C34 C33 C36 111.0(9) . . ?
N12 C49 H49 125.5 . . ?
C50 C49 N12 108.9(9) . . ?
C50 C49 H49 125.5 . . ?
O8 C45 H45A 110.0 . . ?
O8 C45 H45B 110.0 . . ?
O8 C45 C46 108.3(7) . . ?
H45A C45 H45B 108.4 . . ?
C46 C45 H45A 110.0 . . ?
C46 C45 H45B 110.0 . . ?
C103 C104 H10C 109.5 . . ?
C103 C104 H10D 109.5 . . ?
C103 C104 C105 110.9(7) . . ?
H10C C104 H10D 108.1 . . ?
C105 C104 H10C 109.5 . . ?
C105 C104 H10D 109.5 . . ?
O2 C110 H11G 109.8 . . ?
O2 C110 H11H 109.8 . . ?
O2 C110 C111 109.5(8) . . ?
H11G C110 H11H 108.2 . . ?
C111 C110 H11G 109.8 . . ?
C111 C110 H11H 109.8 . . ?
C62 C61 H61 118.6 . . ?
C60 C61 C62 122.9(9) . . ?
C60 C61 H61 118.6 . . ?
C3 C4 H4 119.1 . . ?
C5 C4 C3 121.8(9) . . ?
C5 C4 H4 119.1 . . ?
C94 C91 C62 110.4(8) . . ?
C93 C91 C62 110.7(8) . . ?
C93 C91 C94 106.1(9) . . ?
C92 C91 C62 108.1(9) . . ?
C92 C91 C94 111.1(11) . . ?
C92 C91 C93 110.4(10) . . ?
C121 C122 H122 119.4 . . ?
C123 C122 H122 119.4 . . ?
C123 C122 C121 121.2(11) . . ?
C112 C111 H11I 108.9 . . ?
C112 C111 H11J 108.9 . . ?
C110 C111 C112 113.5(8) . . ?
C110 C111 H11I 108.9 . . ?
C110 C111 H11J 108.9 . . ?
H11I C111 H11J 107.7 . . ?
C90 C87 C80 107.8(8) . . ?
C90 C87 C88 110.3(9) . . ?
C90 C87 C89 109.8(10) . . ?
C88 C87 C80 108.3(9) . . ?
C89 C87 C80 110.8(8) . . ?
C89 C87 C88 109.8(9) . . ?
C13 C12 H12 119.4 . . ?
C11 C12 C13 121.3(9) . . ?
C11 C12 H12 119.4 . . ?
C47 C46 C45 113.1(8) . . ?
C47 C46 H46A 109.0 . . ?
C47 C46 H46B 109.0 . . ?
C45 C46 H46A 109.0 . . ?
C45 C46 H46B 109.0 . . ?
H46A C46 H46B 107.8 . . ?
C66 C67 H67 118.8 . . ?
C68 C67 C66 122.4(9) . . ?
C68 C67 H67 118.8 . . ?
C55 C54 H54A 108.6 . . ?
C55 C54 H54B 108.6 . . ?
C55 C54 C53 114.8(8) . . ?
H54A C54 H54B 107.5 . . ?
C53 C54 H54A 108.6 . . ?
C53 C54 H54B 108.6 . . ?
O7 C51 C50 111.4(8) . . ?
O7 C51 H51A 109.4 . . ?
O7 C51 H51B 109.4 . . ?
C50 C51 H51A 109.4 . . ?
C50 C51 H51B 109.4 . . ?
H51A C51 H51B 108.0 . . ?
C118 C119 H119 118.8 . . ?
C120 C119 H119 118.8 . . ?
C120 C119 C118 122.4(10) . . ?
N6 C106 H10E 109.6 . . ?
N6 C106 H10F 109.6 . . ?
N6 C106 C105 110.5(7) . . ?
H10E C106 H10F 108.1 . . ?
C105 C106 H10E 109.6 . . ?
C105 C106 H10F 109.6 . . ?
O3 C109 C108 112.3(8) . . ?
O3 C109 H10G 109.1 . . ?
O3 C109 H10H 109.1 . . ?
C108 C109 H10G 109.1 . . ?
C108 C109 H10H 109.1 . . ?
H10G C109 H10H 107.9 . . ?
N10 C48 C47 109.2(7) . . ?
N10 C48 H48A 109.8 . . ?
N10 C48 H48B 109.8 . . ?
C47 C48 H48A 109.8 . . ?
C47 C48 H48B 109.8 . . ?
H48A C48 H48B 108.3 . . ?
C62 C63 C64 123.2(9) . . ?
C62 C63 H63 118.4 . . ?
C64 C63 H63 118.4 . . ?
C139 C140 H140 120.4 . . ?
C141 C140 H140 120.4 . . ?
C141 C140 C139 119.2(11) . . ?
C140 C139 C138 121.1(11) . . ?
C144 C139 C140 118.8(11) . . ?
C144 C139 C138 120.1(11) . . ?
C17 C37 C40 111.6(8) . . ?
C17 C37 C39 112.8(9) . . ?
C17 C37 C38 107.2(8) . . ?
C40 C37 C38 106.7(10) . . ?
C39 C37 C40 107.2(9) . . ?
C39 C37 C38 111.1(10) . . ?
C104 C105 H10I 108.9 . . ?
C104 C105 H10J 108.9 . . ?
C106 C105 C104 113.6(7) . . ?
C106 C105 H10I 108.9 . . ?
C106 C105 H10J 108.9 . . ?
H10I C105 H10J 107.7 . . ?
C13 C14 H14A 110.0 . . ?
C13 C14 H14B 110.0 . . ?
C15 C14 C13 108.4(7) . . ?
C15 C14 H14A 110.0 . . ?
C15 C14 H14B 110.0 . . ?
H14A C14 H14B 108.4 . . ?
C52 C53 C54 113.8(8) . . ?
C52 C53 H53A 108.8 . . ?
C52 C53 H53B 108.8 . . ?
C54 C53 H53A 108.8 . . ?
C54 C53 H53B 108.8 . . ?
H53A C53 H53B 107.7 . . ?
C132 C133 H133 120.8 . . ?
C134 C133 H133 120.8 . . ?
C134 C133 C132 118.5(10) . . ?
C21 C20 H20A 109.4 . . ?
C21 C20 H20B 109.5 . . ?
C19 C20 C21 110.9(7) . . ?
C19 C20 H20A 109.4 . . ?
C19 C20 H20B 109.4 . . ?
H20A C20 H20B 108.0 . . ?
C122 C121 H121 120.3 . . ?
C122 C121 C120 119.4(11) . . ?
C120 C121 H121 120.3 . . ?
C141 C142 H142 120.5 . . ?
C143 C142 H142 120.5 . . ?
C143 C142 C141 119.0(12) . . ?
C130 C129 H129 119.4 . . ?
C130 C129 C128 121.3(10) . . ?
C128 C129 H129 119.4 . . ?
C129 C130 H130 119.8 . . ?
C129 C130 C125 120.4(10) . . ?
C125 C130 H130 119.8 . . ?
C130 C125 C124 121.1(10) . . ?
C126 C125 C130 116.0(11) . . ?
C126 C125 C124 122.9(10) . . ?
C122 C123 H123 119.8 . . ?
C122 C123 C118 120.5(11) . . ?
C118 C123 H123 119.8 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C119 C118 C123 117.4(11) . . ?
C119 C118 C117 121.1(11) . . ?
C123 C118 C117 121.5(11) . . ?
C68 C95 C97 108.5(8) . . ?
C68 C95 C96 109.6(9) . . ?
C68 C95 C98 113.1(9) . . ?
C97 C95 C96 108.8(9) . . ?
C98 C95 C97 109.4(9) . . ?
C98 C95 C96 107.3(8) . . ?
C133 C132 C131 118.8(10) . . ?
C137 C132 C133 118.8(11) . . ?
C137 C132 C131 122.4(10) . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C140 C141 C142 121.7(11) . . ?
C140 C141 H141 119.2 . . ?
C142 C141 H141 119.2 . . ?
C95 C97 H97A 109.5 . . ?
C95 C97 H97B 109.5 . . ?
C95 C97 H97C 109.5 . . ?
H97A C97 H97B 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C95 C96 H96A 109.5 . . ?
C95 C96 H96B 109.5 . . ?
C95 C96 H96C 109.5 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C119 C120 C121 119.1(11) . . ?
C119 C120 H120 120.4 . . ?
C121 C120 H120 120.4 . . ?
C129 C128 H128 120.9 . . ?
C127 C128 C129 118.2(12) . . ?
C127 C128 H128 120.9 . . ?
C128 C127 H127 119.3 . . ?
C126 C127 C128 121.5(12) . . ?
C126 C127 H127 119.3 . . ?
C91 C94 H94A 109.5 . . ?
C91 C94 H94B 109.5 . . ?
C91 C94 H94C 109.5 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C142 C143 H143 120.0 . . ?
C142 C143 C144 120.1(11) . . ?
C144 C143 H143 120.0 . . ?
C134 C135 H135 121.1 . . ?
C136 C135 H135 121.1 . . ?
C136 C135 C134 117.8(12) . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C125 C124 H12A 109.5 . . ?
C125 C124 H12B 109.5 . . ?
C125 C124 H12C 109.5 . . ?
H12A C124 H12B 109.5 . . ?
H12A C124 H12C 109.5 . . ?
H12B C124 H12C 109.5 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C139 C144 C143 121.1(11) . . ?
C139 C144 H144 119.4 . . ?
C143 C144 H144 119.4 . . ?
C132 C137 H137 118.9 . . ?
C132 C137 C136 122.2(10) . . ?
C136 C137 H137 118.9 . . ?
C95 C98 H98A 109.5 . . ?
C95 C98 H98B 109.5 . . ?
C95 C98 H98C 109.5 . . ?
H98A C98 H98B 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C125 C126 H126 118.7 . . ?
C127 C126 C125 122.7(11) . . ?
C127 C126 H126 118.7 . . ?
C133 C134 H134 118.8 . . ?
C135 C134 C133 122.5(11) . . ?
C135 C134 H134 118.8 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C87 C90 H90A 109.5 . . ?
C87 C90 H90B 109.5 . . ?
C87 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C132 C131 H13D 109.5 . . ?
C132 C131 H13E 109.5 . . ?
C132 C131 H13F 109.5 . . ?
H13D C131 H13E 109.5 . . ?
H13D C131 H13F 109.5 . . ?
H13E C131 H13F 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C135 C136 C137 120.2(12) . . ?
C135 C136 H136 119.9 . . ?
C137 C136 H136 119.9 . . ?
C91 C93 H93A 109.5 . . ?
C91 C93 H93B 109.5 . . ?
C91 C93 H93C 109.5 . . ?
H93A C93 H93B 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C91 C92 H92A 109.5 . . ?
C91 C92 H92B 109.5 . . ?
C91 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C87 C88 H88A 109.5 . . ?
C87 C88 H88B 109.5 . . ?
C87 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C139 C138 H13A 109.5 . . ?
C139 C138 H13B 109.5 . . ?
C139 C138 H13C 109.5 . . ?
H13A C138 H13B 109.5 . . ?
H13A C138 H13C 109.5 . . ?
H13B C138 H13C 109.5 . . ?
C118 C117 H11K 109.5 . . ?
C118 C117 H11L 109.5 . . ?
C118 C117 H11M 109.5 . . ?
H11K C117 H11L 109.5 . . ?
H11K C117 H11M 109.5 . . ?
H11L C117 H11M 109.5 . . ?
C87 C89 H89A 109.5 . . ?
C87 C89 H89B 109.5 . . ?
C87 C89 H89C 109.5 . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C99 C101 H10K 109.5 . . ?
C99 C101 H10L 109.5 . . ?
C99 C101 H10M 109.5 . . ?
H10K C101 H10L 109.5 . . ?
H10K C101 H10M 109.5 . . ?
H10L C101 H10M 109.5 . . ?
C99 C102 H10N 109.5 . . ?
C99 C102 H10O 109.5 . . ?
C99 C102 H10P 109.5 . . ?
H10N C102 H10O 109.5 . . ?
H10N C102 H10P 109.5 . . ?
H10O C102 H10P 109.5 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C99 C100 H10Q 109.5 . . ?
C99 C100 H10R 109.5 . . ?
C99 C100 H10S 109.5 . . ?
H10Q C100 H10R 109.5 . . ?
H10Q C100 H10S 109.5 . . ?
H10R C100 H10S 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O5 C27 C15 C16 -178.2(8) . . . . ?
O5 C27 C15 C14 8.5(12) . . . . ?
O5 C27 C19 C18 177.1(7) . . . . ?
O5 C27 C19 C20 -5.7(12) . . . . ?
O1 C83 C60 C59 -7.8(12) . . . . ?
O1 C83 C60 C61 179.1(8) . . . . ?
O1 C83 C64 C65 6.0(12) . . . . ?
O1 C83 C64 C63 -178.5(8) . . . . ?
O6 C28 C1 C24 177.0(8) . . . . ?
O6 C28 C1 C2 -11.4(13) . . . . ?
O6 C28 C21 C22 -176.5(8) . . . . ?
O6 C28 C21 C20 10.8(13) . . . . ?
O6 C52 C53 C54 58.6(10) . . . . ?
O3 C85 C72 C73 176.8(7) . . . . ?
O3 C85 C72 C71 -9.6(12) . . . . ?
O3 C85 C76 C77 7.2(13) . . . . ?
O3 C85 C76 C75 -176.4(8) . . . . ?
O7 C25 C7 C8 -8.8(12) . . . . ?
O7 C25 C7 C6 176.3(7) . . . . ?
O4 C103 C104 C105 64.3(10) . . . . ?
O4 C86 C78 C79 176.6(8) . . . . ?
O4 C86 C78 C77 -5.2(13) . . . . ?
O8 C26 C13 C12 176.5(8) . . . . ?
O8 C26 C13 C14 -9.8(13) . . . . ?
O8 C26 C9 C8 8.3(13) . . . . ?
O8 C26 C9 C10 -175.2(8) . . . . ?
O8 C45 C46 C47 -64.0(11) . . . . ?
O2 C84 C66 C65 -3.8(13) . . . . ?
O2 C84 C66 C67 177.8(8) . . . . ?
O2 C110 C111 C112 -56.0(12) . . . . ?
N7 N8 N9 C56 -0.3(10) . . . . ?
N7 C57 C58 O5 -67.3(10) . . . . ?
N7 C55 C54 C53 177.8(8) . . . . ?
N6 C108 C107 N4 0.7(11) . . . . ?
N6 C108 C109 O3 74.5(11) . . . . ?
N6 C106 C105 C104 176.3(8) . . . . ?
N1 C115 C114 N3 1.2(10) . . . . ?
N1 C115 C116 O1 65.4(11) . . . . ?
N1 C113 C112 C111 -177.8(8) . . . . ?
N11 N10 C50 C49 0.2(10) . . . . ?
N11 N10 C50 C51 -175.0(8) . . . . ?
N11 N10 C48 C47 -96.0(10) . . . . ?
N11 N12 C49 C50 0.0(12) . . . . ?
N2 N3 C114 C115 -1.7(10) . . . . ?
N2 N1 C115 C114 -0.3(10) . . . . ?
N2 N1 C115 C116 180.0(8) . . . . ?
N2 N1 C113 C112 86.6(10) . . . . ?
N8 N7 C57 C56 -1.1(9) . . . . ?
N8 N7 C57 C58 -178.1(8) . . . . ?
N8 N7 C55 C54 -86.7(10) . . . . ?
N8 N9 C56 C57 -0.4(11) . . . . ?
N5 N6 C108 C107 0.7(10) . . . . ?
N5 N6 C108 C109 176.6(8) . . . . ?
N5 N6 C106 C105 93.3(10) . . . . ?
N5 N4 C107 C108 -1.8(11) . . . . ?
N10 N11 N12 C49 0.1(10) . . . . ?
N10 C50 C49 N12 -0.1(11) . . . . ?
N10 C50 C51 O7 -74.3(11) . . . . ?
N12 N11 N10 C50 -0.2(10) . . . . ?
N12 N11 N10 C48 175.6(8) . . . . ?
N9 C56 C57 N7 0.9(10) . . . . ?
N9 C56 C57 C58 177.6(9) . . . . ?
C83 O1 C116 C115 166.4(7) . . . . ?
C83 C60 C59 C82 -105.3(9) . . . . ?
C83 C60 C61 C62 -1.0(14) . . . . ?
C83 C64 C63 C62 -0.3(14) . . . . ?
C27 O5 C58 C57 -164.7(7) . . . . ?
C27 C15 C16 C17 1.6(13) . . . . ?
C27 C15 C14 C13 104.8(9) . . . . ?
C27 C19 C20 C21 -118.1(9) . . . . ?
C28 O6 C52 C53 173.3(7) . . . . ?
C28 C1 C24 C23 -0.5(13) . . . . ?
C28 C1 C2 C3 -78.8(11) . . . . ?
C28 C21 C20 C19 86.8(11) . . . . ?
C82 C86 C78 C79 -8.5(13) . . . . ?
C82 C86 C78 C77 169.6(8) . . . . ?
C82 C81 C80 C79 -1.1(14) . . . . ?
C82 C81 C80 C87 178.0(9) . . . . ?
C3 C25 C7 C8 170.0(8) . . . . ?
C3 C25 C7 C6 -4.8(12) . . . . ?
C70 C84 C66 C65 170.1(8) . . . . ?
C70 C84 C66 C67 -8.4(13) . . . . ?
C70 C69 C68 C67 -1.8(14) . . . . ?
C70 C69 C68 C95 -176.6(8) . . . . ?
C85 O3 C109 C108 -175.5(7) . . . . ?
C85 C72 C73 C74 -0.1(13) . . . . ?
C85 C72 C71 C70 -113.2(9) . . . . ?
C85 C76 C75 C74 -1.0(14) . . . . ?
C1 C28 C21 C22 2.6(13) . . . . ?
C1 C28 C21 C20 -170.1(8) . . . . ?
C1 C24 C23 C22 2.5(13) . . . . ?
C1 C24 C23 C41 178.3(8) . . . . ?
C26 O8 C45 C46 -90.8(9) . . . . ?
C26 C13 C12 C11 1.8(14) . . . . ?
C26 C13 C14 C15 -78.8(11) . . . . ?
C26 C9 C10 C11 -4.6(14) . . . . ?
C13 C26 C9 C8 -169.8(8) . . . . ?
C13 C26 C9 C10 6.6(14) . . . . ?
C60 C83 C64 C65 -173.5(8) . . . . ?
C60 C83 C64 C63 2.0(13) . . . . ?
C56 C57 C58 O5 116.6(10) . . . . ?
C84 O2 C110 C111 -173.5(8) . . . . ?
C84 C70 C69 C68 -2.6(14) . . . . ?
C84 C70 C71 C72 82.2(10) . . . . ?
C84 C66 C67 C68 3.8(14) . . . . ?
C72 C85 C76 C77 -169.2(8) . . . . ?
C72 C85 C76 C75 7.3(13) . . . . ?
C72 C73 C74 C75 6.1(13) . . . . ?
C72 C73 C74 C99 177.6(8) . . . . ?
C8 C9 C10 C11 171.9(9) . . . . ?
C8 C7 C6 C5 -175.9(8) . . . . ?
C50 N10 C48 C47 78.7(12) . . . . ?
C73 C72 C71 C70 60.3(10) . . . . ?
C73 C74 C75 C76 -5.6(13) . . . . ?
C73 C74 C99 C101 -73.9(12) . . . . ?
C73 C74 C99 C102 162.1(10) . . . . ?
C73 C74 C99 C100 41.3(13) . . . . ?
C59 C82 C86 O4 6.9(13) . . . . ?
C59 C82 C86 C78 -168.1(8) . . . . ?
C59 C82 C81 C80 173.1(8) . . . . ?
C59 C60 C61 C62 -174.3(8) . . . . ?
C24 C1 C2 C3 92.8(10) . . . . ?
C24 C23 C22 C21 -2.1(14) . . . . ?
C24 C23 C41 C44 -68.5(12) . . . . ?
C24 C23 C41 C43 52.6(12) . . . . ?
C24 C23 C41 C42 173.1(9) . . . . ?
C108 N6 N5 N4 -1.8(10) . . . . ?
C108 N6 C106 C105 -78.1(12) . . . . ?
C107 N4 N5 N6 2.1(10) . . . . ?
C107 C108 C109 O3 -110.8(11) . . . . ?
C65 C64 C63 C62 175.4(8) . . . . ?
C65 C66 C67 C68 -174.7(8) . . . . ?
C115 N1 N2 N3 -0.7(10) . . . . ?
C115 N1 C113 C112 -86.6(11) . . . . ?
C79 C80 C87 C90 -58.7(12) . . . . ?
C79 C80 C87 C88 60.7(12) . . . . ?
C79 C80 C87 C89 -178.9(9) . . . . ?
C2 C3 C25 O7 11.0(12) . . . . ?
C2 C3 C25 C7 -167.9(8) . . . . ?
C2 C3 C4 C5 172.3(8) . . . . ?
C2 C1 C24 C23 -172.2(8) . . . . ?
C77 C76 C75 C74 175.6(8) . . . . ?
C76 C85 C72 C73 -6.8(12) . . . . ?
C76 C85 C72 C71 166.8(8) . . . . ?
C76 C77 C78 C79 90.8(10) . . . . ?
C76 C77 C78 C86 -87.3(11) . . . . ?
C23 C22 C21 C28 -0.4(13) . . . . ?
C23 C22 C21 C20 172.1(8) . . . . ?
C64 C83 C60 C59 171.7(8) . . . . ?
C64 C83 C60 C61 -1.4(13) . . . . ?
C64 C65 C66 C84 -90.4(11) . . . . ?
C64 C65 C66 C67 88.0(10) . . . . ?
C103 O4 C86 C82 78.1(10) . . . . ?
C103 O4 C86 C78 -106.9(9) . . . . ?
C103 C104 C105 C106 -153.9(9) . . . . ?
C86 O4 C103 C104 88.3(9) . . . . ?
C86 C82 C59 C60 79.6(11) . . . . ?
C86 C82 C81 C80 -1.9(15) . . . . ?
C81 C82 C59 C60 -95.2(10) . . . . ?
C81 C82 C86 O4 -178.2(8) . . . . ?
C81 C82 C86 C78 6.8(14) . . . . ?
C81 C80 C87 C90 122.2(11) . . . . ?
C81 C80 C87 C88 -118.5(11) . . . . ?
C81 C80 C87 C89 2.0(14) . . . . ?
C25 O7 C51 C50 176.3(7) . . . . ?
C25 C3 C2 C1 111.1(9) . . . . ?
C25 C3 C4 C5 -2.2(13) . . . . ?
C25 C7 C6 C5 -1.1(13) . . . . ?
C114 N3 N2 N1 1.4(10) . . . . ?
C114 C115 C116 O1 -114.2(10) . . . . ?
C57 N7 N8 N9 0.9(10) . . . . ?
C57 N7 C55 C54 86.8(11) . . . . ?
C66 C65 C64 C83 115.6(10) . . . . ?
C66 C65 C64 C63 -59.8(11) . . . . ?
C22 C23 C41 C44 107.1(10) . . . . ?
C22 C23 C41 C43 -131.8(10) . . . . ?
C22 C23 C41 C42 -11.3(13) . . . . ?
C22 C21 C20 C19 -85.5(10) . . . . ?
C52 O6 C28 C1 -87.4(9) . . . . ?
C52 O6 C28 C21 91.7(10) . . . . ?
C17 C18 C19 C27 0.7(13) . . . . ?
C17 C18 C19 C20 -176.6(8) . . . . ?
C58 O5 C27 C15 95.0(9) . . . . ?
C58 O5 C27 C19 -85.1(9) . . . . ?
C9 C26 C13 C12 -5.3(14) . . . . ?
C9 C26 C13 C14 168.4(9) . . . . ?
C9 C8 C7 C25 -121.3(9) . . . . ?
C9 C8 C7 C6 53.4(11) . . . . ?
C116 O1 C83 C60 -95.7(9) . . . . ?
C116 O1 C83 C64 84.8(9) . . . . ?
C116 C115 C114 N3 -179.1(9) . . . . ?
C80 C79 C78 C77 -172.7(8) . . . . ?
C80 C79 C78 C86 5.5(13) . . . . ?
C69 C70 C84 O2 -178.2(8) . . . . ?
C69 C70 C84 C66 7.9(13) . . . . ?
C69 C70 C71 C72 -92.9(10) . . . . ?
C69 C68 C67 C66 1.2(14) . . . . ?
C69 C68 C95 C97 65.0(12) . . . . ?
C69 C68 C95 C96 -53.7(12) . . . . ?
C69 C68 C95 C98 -173.4(9) . . . . ?
C15 C27 C19 C18 -2.9(12) . . . . ?
C15 C27 C19 C20 174.2(7) . . . . ?
C21 C28 C1 C24 -2.1(14) . . . . ?
C21 C28 C1 C2 169.5(8) . . . . ?
C7 C8 C9 C26 87.4(11) . . . . ?
C7 C8 C9 C10 -89.0(10) . . . . ?
C71 C70 C84 O2 6.6(12) . . . . ?
C71 C70 C84 C66 -167.3(8) . . . . ?
C71 C70 C69 C68 172.5(8) . . . . ?
C71 C72 C73 C74 -173.9(8) . . . . ?
C10 C11 C33 C35 179.0(9) . . . . ?
C10 C11 C33 C36 61.9(12) . . . . ?
C10 C11 C33 C34 -60.5(12) . . . . ?
C10 C11 C12 C13 0.1(14) . . . . ?
C18 C17 C16 C15 -3.7(13) . . . . ?
C18 C17 C37 C40 -136.6(9) . . . . ?
C18 C17 C37 C39 -15.7(13) . . . . ?
C18 C17 C37 C38 106.9(11) . . . . ?
C18 C19 C20 C21 59.0(11) . . . . ?
C19 C27 C15 C16 1.9(12) . . . . ?
C19 C27 C15 C14 -171.4(8) . . . . ?
C78 C79 C80 C81 -0.8(14) . . . . ?
C78 C79 C80 C87 -180.0(8) . . . . ?
C78 C77 C76 C85 122.2(9) . . . . ?
C78 C77 C76 C75 -54.3(11) . . . . ?
C113 N1 N2 N3 -175.1(7) . . . . ?
C113 N1 C115 C114 173.3(8) . . . . ?
C113 N1 C115 C116 -6.4(14) . . . . ?
C113 C112 C111 C110 -68.9(12) . . . . ?
C16 C17 C18 C19 2.5(12) . . . . ?
C16 C17 C37 C40 40.3(12) . . . . ?
C16 C17 C37 C39 161.1(9) . . . . ?
C16 C17 C37 C38 -76.3(12) . . . . ?
C16 C15 C14 C13 -68.4(11) . . . . ?
C75 C74 C99 C101 97.1(11) . . . . ?
C75 C74 C99 C102 -26.9(14) . . . . ?
C75 C74 C99 C100 -147.7(10) . . . . ?
C55 N7 N8 N9 175.5(8) . . . . ?
C55 N7 C57 C56 -175.1(9) . . . . ?
C55 N7 C57 C58 7.9(14) . . . . ?
C55 C54 C53 C52 67.5(12) . . . . ?
C41 C23 C22 C21 -177.8(9) . . . . ?
C6 C5 C29 C30 164.2(9) . . . . ?
C6 C5 C29 C31 43.7(12) . . . . ?
C6 C5 C29 C32 -74.4(12) . . . . ?
C6 C5 C4 C3 -3.5(13) . . . . ?
C29 C5 C6 C7 179.6(8) . . . . ?
C29 C5 C4 C3 -177.8(8) . . . . ?
C99 C74 C75 C76 -177.0(9) . . . . ?
C33 C11 C10 C9 179.5(9) . . . . ?
C33 C11 C12 C13 -177.9(9) . . . . ?
C49 C50 C51 O7 111.7(11) . . . . ?
C45 O8 C26 C13 -74.9(10) . . . . ?
C45 O8 C26 C9 106.8(9) . . . . ?
C110 O2 C84 C70 89.2(10) . . . . ?
C110 O2 C84 C66 -96.9(9) . . . . ?
C61 C62 C91 C94 -150.1(10) . . . . ?
C61 C62 C91 C93 -32.9(13) . . . . ?
C61 C62 C91 C92 88.1(12) . . . . ?
C61 C62 C63 C64 -2.0(14) . . . . ?
C61 C60 C59 C82 67.9(11) . . . . ?
C4 C3 C2 C1 -63.3(10) . . . . ?
C4 C3 C25 O7 -174.7(8) . . . . ?
C4 C3 C25 C7 6.4(12) . . . . ?
C4 C5 C6 C7 5.2(14) . . . . ?
C4 C5 C29 C30 -21.7(13) . . . . ?
C4 C5 C29 C31 -142.2(10) . . . . ?
C4 C5 C29 C32 99.7(11) . . . . ?
C91 C62 C61 C60 -179.4(9) . . . . ?
C91 C62 C63 C64 -180.0(9) . . . . ?
C122 C121 C120 C119 -1.4(15) . . . . ?
C122 C123 C118 C119 -0.3(14) . . . . ?
C122 C123 C118 C117 179.4(10) . . . . ?
C12 C13 C14 C15 94.8(10) . . . . ?
C12 C11 C10 C9 1.4(14) . . . . ?
C12 C11 C33 C35 -3.0(13) . . . . ?
C12 C11 C33 C36 -120.1(10) . . . . ?
C12 C11 C33 C34 117.4(10) . . . . ?
C46 C47 C48 N10 -174.9(9) . . . . ?
C67 C68 C95 C97 -109.7(10) . . . . ?
C67 C68 C95 C96 131.6(10) . . . . ?
C67 C68 C95 C98 11.9(13) . . . . ?
C51 O7 C25 C3 96.5(9) . . . . ?
C51 O7 C25 C7 -84.6(9) . . . . ?
C51 C50 C49 N12 174.7(9) . . . . ?
C106 N6 N5 N4 -174.4(8) . . . . ?
C106 N6 C108 C107 172.4(9) . . . . ?
C106 N6 C108 C109 -11.7(15) . . . . ?
C109 O3 C85 C72 -98.3(9) . . . . ?
C109 O3 C85 C76 85.3(10) . . . . ?
C109 C108 C107 N4 -174.9(9) . . . . ?
C48 N10 C50 C49 -174.8(9) . . . . ?
C48 N10 C50 C51 10.0(15) . . . . ?
C48 C47 C46 C45 154.9(9) . . . . ?
C63 C62 C61 C60 2.7(14) . . . . ?
C63 C62 C91 C94 27.7(13) . . . . ?
C63 C62 C91 C93 144.9(9) . . . . ?
C63 C62 C91 C92 -94.0(11) . . . . ?
C140 C139 C144 C143 1.2(14) . . . . ?
C139 C140 C141 C142 0.4(14) . . . . ?
C37 C17 C18 C19 179.5(8) . . . . ?
C37 C17 C16 C15 179.3(8) . . . . ?
C14 C13 C12 C11 -172.2(9) . . . . ?
C14 C15 C16 C17 174.9(8) . . . . ?
C133 C132 C137 C136 0.4(16) . . . . ?
C121 C122 C123 C118 1.0(15) . . . . ?
C142 C143 C144 C139 -0.8(14) . . . . ?
C129 C130 C125 C124 -179.8(10) . . . . ?
C129 C130 C125 C126 -1.8(14) . . . . ?
C129 C128 C127 C126 2.4(16) . . . . ?
C130 C129 C128 C127 -1.9(15) . . . . ?
C130 C125 C126 C127 2.3(15) . . . . ?
C123 C122 C121 C120 -0.2(16) . . . . ?
C118 C119 C120 C121 2.1(15) . . . . ?
C95 C68 C67 C66 176.0(8) . . . . ?
C132 C133 C134 C135 1.0(16) . . . . ?
C132 C137 C136 C135 -0.5(17) . . . . ?
C141 C140 C139 C144 -1.0(14) . . . . ?
C141 C140 C139 C138 -179.2(9) . . . . ?
C141 C142 C143 C144 0.2(14) . . . . ?
C120 C119 C118 C123 -1.2(15) . . . . ?
C120 C119 C118 C117 179.0(10) . . . . ?
C128 C129 C130 C125 1.7(15) . . . . ?
C128 C127 C126 C125 -2.7(17) . . . . ?
C143 C142 C141 C140 0.0(14) . . . . ?
C124 C125 C126 C127 -179.8(11) . . . . ?
C134 C133 C132 C137 -0.6(15) . . . . ?
C134 C133 C132 C131 179.5(10) . . . . ?
C134 C135 C136 C137 0.8(16) . . . . ?
C131 C132 C137 C136 -179.7(11) . . . . ?
C136 C135 C134 C133 -1.1(16) . . . . ?
C138 C139 C144 C143 179.4(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: toluene'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_st35
_database_code_depnum_ccdc_archive 'CCDC 1987561'
loop_
_audit_author_name
_audit_author_address
'Stanislav Bezzubov'
;Kurnakov Institute of General and Inorganic Chemistry of Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2020-03-02 deposited with the CCDC.	2020-07-15 downloaded from the CCDC.
;
_audit_creation_date             2019-05-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C52 H70 N6 O4'
_chemical_formula_sum            'C52 H70 N6 O4'
_chemical_formula_weight         843.14
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   12.8923(3)
_cell_length_b                   14.3755(3)
_cell_length_c                   15.8793(3)
_cell_angle_alpha                91.9790(10)
_cell_angle_beta                 110.3990(10)
_cell_angle_gamma                111.0270(10)
_cell_volume                     2531.52(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9954
_cell_measurement_temperature    150
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      2.26
_shelx_estimated_absorpt_T_max   0.986
_shelx_estimated_absorpt_T_min   0.972
_exptl_absorpt_coefficient_mu    0.070
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.7190
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0543 before and 0.0455 after correction. The Ratio of minimum to maximum transmission is 0.9642. 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    1.106
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_av_unetI/netI     0.0248
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            38488
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.048
_diffrn_reflns_theta_max         25.048
_diffrn_reflns_theta_min         1.824
_diffrn_ambient_temperature      150
_diffrn_detector                 'Bruker PHOTON 100 CMOS'
_diffrn_detector_area_resol_mean 10.4
_diffrn_detector_type            'CMOS sensor'
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       '3-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ω-scan
_diffrn_radiation_monochromator  'focusing mirrors'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\mS microsource'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7389
_reflns_number_total             8892
_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.bruker_data_scaling   'SADABS V2012/1 (Bruker AXS Inc.)'
_computing_cell_refinement       'APEX3 v.2017.3_0 (Bruker AXS, 2017)'
_computing_data_collection       'APEX3 v.2017.3_0 (Bruker AXS, 2017)'
_computing_data_reduction        'SAINT v8.38A (Bruker AXS, 2016)'
_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         1.191
_refine_diff_density_min         -1.024
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     579
_refine_ls_number_reflns         8892
_refine_ls_number_restraints     68
_refine_ls_R_factor_all          0.0999
_refine_ls_R_factor_gt           0.0871
_refine_ls_restrained_S_all      1.107
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1287P)²+3.3561P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2339
_refine_ls_wR_factor_ref         0.2467
_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
2. Restrained distances
 C2AA-C3AA
 2.5 with sigma of 0.01
 C4AA-C3AA
 2.5 with sigma of 0.01
 C4AA-C2AA
 2.5 with sigma of 0.01
 C01N-C01L
 2.5 with sigma of 0.01
 C01N-C01M
 2.5 with sigma of 0.01
 C12-C016 \\sim C13-C016 \\sim C6-C016 \\sim C11-C016 \\sim C5-C016 \\sim
C016-C1
 with sigma of 0.01
 C4-C0 \\sim C17-C14 \\sim C3-C0 \\sim C17-C15 \\sim C2-C0 \\sim C17-C16
 with sigma of 0.02
 C9-C012 \\sim C01E-C012
 with sigma of 0.005
 C9-C0AA \\sim C7-C01E
 with sigma of 0.005
 C10-C0AA \\sim C8-C7
 with sigma of 0.005
 C3AA-C017 \\sim C01N-C017 \\sim C4AA-C017 \\sim C01M-C017 \\sim C2AA-C017
\\sim C01L-C017
 with sigma of 0.01
 C01M-C017 \\sim C01N-C017 \\sim C01L-C017 \\sim C2AA-C017 \\sim C4AA-C017
\\sim C3AA-C017
 with sigma of 0.005
3. Uiso/Uaniso restraints and constraints
Uanis(C1) = Uanis(C12) = Uanis(C6) = Uanis(C13) = Uanis(C11) = Uanis(C5)
Uanis(C15) = Uanis(C2) = Uanis(C3) = Uanis(C16) = Uanis(C14) = Uanis(C4)
Uanis(C17) = Uanis(C0)
Uanis(N1) = Uanis(N0AA) = Uanis(N01K) = Uanis(N1AA) = Uanis(N4) = Uanis(N01C)
Uanis(C01E) = Uanis(C9)
Uanis(C7) = Uanis(C0AA)
Uanis(C8) = Uanis(C10)
Uanis(C01E) = Uanis(C7) = Uanis(C0AA) = Uanis(C9)
Uanis(C01N) = Uanis(C01M) = Uanis(C01L) = Uanis(C017)
4. Others
 Fixed Sof: H01A(0.5) H01B(0.5) H01C(0.5) H01D(0.5) C0(0.5) N01C(0.5) C1(0.5)
 H1A(0.5) H1B(0.5) H1C(0.5) C01E(0.5) H01R(0.5) H01S(0.5) C2(0.5) H2A(0.5)
 H2B(0.5) H2C(0.5) C3(0.5) H3A(0.5) H3B(0.5) H3C(0.5) C4(0.5) H4A(0.5) H4B(0.5)
 H4C(0.5) C5(0.5) H5A(0.5) H5B(0.5) H5C(0.5) C6(0.5) H6A(0.5) H6B(0.5) H6C(0.5)
 N01K(0.5) C01L(0.75) H01T(0.75) H01U(0.75) H01V(0.75) C01M(0.75) H01W(0.75)
 H01X(0.75) H01Y(0.75) C01N(0.75) H01Z(0.75) H(0.75) HA(0.75) C7(0.5) H7A(0.5)
 H7B(0.5) C8(0.5) H8A(0.5) H8B(0.5) C9(0.5) H9A(0.5) H9B(0.5) C0AA(0.5)
 H0AA(0.5) H0AB(0.5) C10(0.5) H10A(0.5) H10B(0.5) N1(0.5) N0AA(0.5) C3AA(0.25)
 H3AA(0.25) H3AB(0.25) H3AC(0.25) C2AA(0.25) H2AA(0.25) H2AB(0.25) H2AC(0.25)
 C11(0.5) H11A(0.5) H11B(0.5) H11C(0.5) C12(0.5) H12A(0.5) H12B(0.5) H12C(0.5)
 C13(0.5) H13A(0.5) H13B(0.5) H13C(0.5) C14(0.5) H14A(0.5) H14B(0.5) H14C(0.5)
 C15(0.5) H15A(0.5) H15B(0.5) H15C(0.5) C16(0.5) H16A(0.5) H16B(0.5) H16C(0.5)
 C17(0.5) N1AA(0.5) N4(0.5) C4AA(0.25) H4AA(0.25) H4AB(0.25) H4AC(0.25)
5.a Secondary CH2 refined with riding coordinates:
 C008(H00A,H00B), C00J(H00D,H00E), C00L(H00F,H00J), C00O(H00K,H00L), C00S(H00M,
 H00O), C00T(H00P,H00Q), C012(H01A,H01B), C012(H01C,H01D), C013(H01E,H01F),
 C015(H01J,H01K), C01E(H01R,H01S), C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B),
 C0AA(H0AA,H0AB), C10(H10A,H10B)
5.b Aromatic/amide H refined with riding coordinates:
 C00A(H00C), C00G(H00G), C00H(H00H), C00I(H00I), C00N(H00N), C00U(H00U),
 C00V(H00V), C00W(H00W)
5.c Idealised Me refined as rotating group:
 C014(H01G,H01H,H01I), C019(H01L,H01M,H01N), C01A(H01O,H01P,H01Q), C1(H1A,H1B,
 H1C), C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C),
 C6(H6A,H6B,H6C), C01L(H01T,H01U,H01V), C01M(H01W,H01X,H01Y), C01N(H01Z,H,HA),
 C3AA(H3AA,H3AB,H3AC), C2AA(H2AA,H2AB,H2AC), C11(H11A,H11B,H11C), C12(H12A,H12B,
 H12C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,
 H16B,H16C), C4AA(H4AA,H4AB,H4AC)
;
_atom_sites_solution_hydrogens   mixed
_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
O001 O 0.76608(15) 0.33587(13) 0.46117(12) 0.0243(4) Uani 1 1 d . . . . .
O002 O 0.52456(16) 0.16968(15) 0.41961(14) 0.0299(4) Uani 1 1 d . . . . .
O003 O 0.50171(16) 0.00636(13) 0.30246(12) 0.0279(4) Uani 1 1 d . . . . .
O004 O 0.69636(18) 0.19453(15) 0.30812(13) 0.0290(4) Uani 1 1 d . . . . .
C005 C 0.7960(2) 0.32628(19) 0.23680(17) 0.0238(5) Uani 1 1 d . . . . .
C006 C 0.4435(2) 0.28557(19) 0.44371(17) 0.0247(5) Uani 1 1 d . . . . .
C007 C 0.4240(2) 0.18986(19) 0.40274(17) 0.0244(5) Uani 1 1 d . . . . .
C008 C 0.5708(2) 0.36431(19) 0.49178(17) 0.0252(5) Uani 1 1 d . . . . .
H00A H 0.6227 0.3320 0.5292 0.030 Uiso 1 1 calc R . . . .
H00B H 0.5711 0.4175 0.5333 0.030 Uiso 1 1 calc R . . . .
C009 C 0.6765(2) 0.15215(19) 0.15833(17) 0.0238(5) Uani 1 1 d . . . . .
C00A C 0.8245(2) 0.3478(2) 0.16141(18) 0.0289(6) Uani 1 1 d . . . . .
H00C H 0.8739 0.4155 0.1621 0.035 Uiso 1 1 calc R . . . .
C00B C 0.7237(2) 0.22665(19) 0.23592(17) 0.0231(5) Uani 1 1 d . . . . .
C00C C 0.6214(2) 0.41242(19) 0.42304(17) 0.0250(5) Uani 1 1 d . . . . .
C00D C 0.7162(2) 0.39715(18) 0.41024(17) 0.0234(5) Uani 1 1 d . . . . .
C00E C 0.3074(2) 0.12093(19) 0.34948(17) 0.0255(5) Uani 1 1 d . . . . .
C00F C 0.4708(2) 0.04726(18) 0.15185(18) 0.0247(5) Uani 1 1 d . . . . .
C00G C 0.7075(2) 0.1769(2) 0.08466(18) 0.0289(6) Uani 1 1 d . . . . .
H00G H 0.6758 0.1257 0.0324 0.035 Uiso 1 1 calc R . . . .
C00H C 0.3452(2) 0.3093(2) 0.43374(18) 0.0282(6) Uani 1 1 d . . . . .
H00H H 0.3587 0.3735 0.4635 0.034 Uiso 1 1 calc R . . . .
C00I C 0.2114(2) 0.1489(2) 0.33938(19) 0.0297(6) Uani 1 1 d . . . . .
H00I H 0.1321 0.1025 0.3022 0.036 Uiso 1 1 calc R . . . .
C00J C 0.8763(2) 0.38972(19) 0.53922(17) 0.0261(6) Uani 1 1 d . . . . .
H00D H 0.8645 0.4364 0.5789 0.031 Uiso 1 1 calc R . . . .
H00E H 0.9408 0.4301 0.5192 0.031 Uiso 1 1 calc R . . . .
C00K C 0.7544(2) 0.43421(19) 0.34150(17) 0.0257(6) Uani 1 1 d . . . . .
C00L C 0.8487(2) 0.40828(19) 0.32059(18) 0.0266(6) Uani 1 1 d . . . . .
H00F H 0.9063 0.4704 0.3114 0.032 Uiso 1 1 calc R . . . .
H00J H 0.8941 0.3857 0.3741 0.032 Uiso 1 1 calc R . . . .
C00M C 0.4301(2) 0.02578(18) 0.22226(18) 0.0251(5) Uani 1 1 d . . . . .
C00N C 0.4024(2) 0.0764(2) 0.07741(18) 0.0289(6) Uani 1 1 d . . . . .
H00N H 0.4295 0.0910 0.0290 0.035 Uiso 1 1 calc R . . . .
C00O C 0.5906(2) 0.04691(19) 0.15707(18) 0.0258(6) Uani 1 1 d . . . . .
H00K H 0.6269 0.0227 0.2131 0.031 Uiso 1 1 calc R . . . .
H00L H 0.5770 -0.0003 0.1037 0.031 Uiso 1 1 calc R . . . .
C00P C 0.3236(2) 0.03324(18) 0.21823(18) 0.0268(6) Uani 1 1 d . . . . .
C00Q C 0.2271(2) 0.2422(2) 0.38159(19) 0.0305(6) Uani 1 1 d . . . . .
C00R C 0.7841(3) 0.2747(2) 0.08437(19) 0.0339(6) Uani 1 1 d . . . . .
C00S C 0.2847(2) 0.0197(2) 0.29862(19) 0.0291(6) Uani 1 1 d . . . . .
H00M H 0.1978 -0.0244 0.2762 0.035 Uiso 1 1 calc R . . . .
H00O H 0.3298 -0.0141 0.3410 0.035 Uiso 1 1 calc R . . . .
C00T C 0.9108(3) 0.3127(2) 0.59065(19) 0.0327(6) Uani 1 1 d . . . . .
H00P H 0.9942 0.3466 0.6367 0.039 Uiso 1 1 calc R . . . .
H00Q H 0.9097 0.2607 0.5475 0.039 Uiso 1 1 calc R . . . .
C00U C 0.5692(3) 0.4694(2) 0.36771(19) 0.0315(6) Uani 1 1 d . . . . .
H00U H 0.5048 0.4805 0.3760 0.038 Uiso 1 1 calc R . . . .
C00V C 0.2580(2) 0.0621(2) 0.14197(19) 0.0306(6) Uani 1 1 d . . . . .
H00V H 0.1847 0.0661 0.1386 0.037 Uiso 1 1 calc R . . . .
C00W C 0.7005(3) 0.4910(2) 0.28849(19) 0.0324(6) Uani 1 1 d . . . . .
H00W H 0.7273 0.5175 0.2423 0.039 Uiso 1 1 calc R . . . .
C00X C 0.2952(3) 0.0852(2) 0.07042(19) 0.0320(6) Uani 1 1 d . . . . .
N00Y N 0.9438(3) 0.3954(2) 0.7795(2) 0.0539(8) Uani 1 1 d . . . . .
C00Z C 0.6075(3) 0.5107(2) 0.3007(2) 0.0369(7) Uani 1 1 d . . . . .
N010 N 1.0149(3) 0.3561(3) 0.8093(2) 0.0599(9) Uani 1 1 d . . . . .
C011 C 0.1218(3) 0.2734(2) 0.3708(2) 0.0419(7) Uani 1 1 d . . . . .
C012 C 0.4843(3) -0.0974(2) 0.3038(2) 0.0459(8) Uani 1 1 d D . . . .
H01A H 0.5161 -0.1178 0.2611 0.055 Uiso 0.5 1 calc R . P A 1
H01B H 0.3965 -0.1387 0.2796 0.055 Uiso 0.5 1 calc R . P A 1
H01C H 0.4878 -0.1285 0.2488 0.055 Uiso 0.5 1 calc R . P B 2
H01D H 0.4064 -0.1372 0.3081 0.055 Uiso 0.5 1 calc R . P B 2
C013 C 0.8275(3) 0.2602(2) 0.6391(2) 0.0455(8) Uani 1 1 d . . . . .
H01E H 0.7446 0.2244 0.5926 0.055 Uiso 1 1 calc R . . . .
H01F H 0.8536 0.2084 0.6687 0.055 Uiso 1 1 calc R . . . .
C014 C 0.1391(3) 0.3677(3) 0.3255(3) 0.0522(9) Uani 1 1 d . . . . .
H01G H 0.2150 0.4231 0.3645 0.078 Uiso 1 1 calc GR . . . .
H01H H 0.0719 0.3881 0.3174 0.078 Uiso 1 1 calc GR . . . .
H01I H 0.1413 0.3518 0.2658 0.078 Uiso 1 1 calc GR . . . .
C015 C 0.8246(3) 0.3305(3) 0.7106(2) 0.0519(9) Uani 1 1 d . . . . .
H01J H 0.7847 0.3743 0.6795 0.062 Uiso 1 1 calc R . . . .
H01K H 0.7749 0.2893 0.7419 0.062 Uiso 1 1 calc R . . . .
C016 C 0.2246(3) 0.1199(3) -0.0127(2) 0.0467(8) Uani 1 1 d D . . . .
C017 C 0.8263(4) 0.3002(3) 0.0064(3) 0.0746(8) Uani 1 1 d D . . . .
C0 C 0.5504(16) 0.5747(16) 0.2402(13) 0.0578(11) Uani 0.5 1 d D . P C 2
C019 C 0.1215(3) 0.3005(3) 0.4650(3) 0.0592(10) Uani 1 1 d . . . . .
H01L H 0.1110 0.2411 0.4947 0.089 Uiso 1 1 calc GR . . . .
H01M H 0.0551 0.3218 0.4577 0.089 Uiso 1 1 calc GR . . . .
H01N H 0.1982 0.3560 0.5027 0.089 Uiso 1 1 calc GR . . . .
C01A C 0.0005(3) 0.1895(3) 0.3123(3) 0.0694(13) Uani 1 1 d . . . . .
H01O H -0.0030 0.1754 0.2503 0.104 Uiso 1 1 calc GR . . . .
H01P H -0.0643 0.2111 0.3099 0.104 Uiso 1 1 calc GR . . . .
H01Q H -0.0092 0.1281 0.3391 0.104 Uiso 1 1 calc GR . . . .
N01B N 1.0915(4) 0.3316(4) 0.8410(3) 0.1042(16) Uani 1 1 d . . . . .
N01C N 0.9851(9) 0.0878(8) 0.6385(8) 0.0800(11) Uani 0.5 1 d . . P D 1
C1 C 0.1173(8) 0.1392(9) -0.0061(8) 0.0715(12) Uani 0.5 1 d D . P E 1
H1A H 0.0564 0.0755 -0.0041 0.107 Uiso 0.5 1 calc GR . P E 1
H1B H 0.0819 0.1663 -0.0595 0.107 Uiso 0.5 1 calc GR . P E 1
H1C H 0.1454 0.1883 0.0496 0.107 Uiso 0.5 1 calc GR . P E 1
C01E C 0.5402(8) -0.1236(7) 0.3935(4) 0.0582(12) Uani 0.5 1 d D . P D 1
H01R H 0.5052 -0.1978 0.3904 0.070 Uiso 0.5 1 calc R . P D 1
H01S H 0.5257 -0.0904 0.4414 0.070 Uiso 0.5 1 calc R . P D 1
C2 C 0.4400(13) 0.5752(9) 0.2535(7) 0.0808(16) Uani 0.5 1 d D . P C 2
H2A H 0.3746 0.5077 0.2291 0.121 Uiso 0.5 1 calc GR . P C 2
H2B H 0.4145 0.6250 0.2212 0.121 Uiso 0.5 1 calc GR . P C 2
H2C H 0.4591 0.5931 0.3188 0.121 Uiso 0.5 1 calc GR . P C 2
C3 C 0.6503(15) 0.6796(12) 0.2467(7) 0.0808(16) Uani 0.5 1 d D . P C 2
H3A H 0.7053 0.7071 0.3107 0.121 Uiso 0.5 1 calc GR . P C 2
H3B H 0.6128 0.7266 0.2226 0.121 Uiso 0.5 1 calc GR . P C 2
H3C H 0.6956 0.6708 0.2109 0.121 Uiso 0.5 1 calc GR . P C 2
C4 C 0.4953(14) 0.5207(9) 0.1425(9) 0.0808(16) Uani 0.5 1 d D . P C 2
H4A H 0.5569 0.5087 0.1265 0.121 Uiso 0.5 1 calc GR . P C 2
H4B H 0.4635 0.5625 0.1022 0.121 Uiso 0.5 1 calc GR . P C 2
H4C H 0.4297 0.4557 0.1353 0.121 Uiso 0.5 1 calc GR . P C 2
C5 C 0.1365(8) 0.0214(6) -0.0838(6) 0.0715(12) Uani 0.5 1 d D . P E 2
H5A H 0.1825 -0.0143 -0.0974 0.107 Uiso 0.5 1 calc GR . P E 2
H5B H 0.0908 0.0387 -0.1401 0.107 Uiso 0.5 1 calc GR . P E 2
H5C H 0.0807 -0.0224 -0.0589 0.107 Uiso 0.5 1 calc GR . P E 2
C6 C 0.3025(8) 0.1835(8) -0.0605(7) 0.0715(12) Uani 0.5 1 d D . P E 2
H6A H 0.3779 0.2333 -0.0146 0.107 Uiso 0.5 1 calc GR . P E 2
H6B H 0.2589 0.2189 -0.1009 0.107 Uiso 0.5 1 calc GR . P E 2
H6C H 0.3204 0.1392 -0.0965 0.107 Uiso 0.5 1 calc GR . P E 2
N01K N 0.9269(10) 0.0704(8) 0.5604(7) 0.0800(11) Uani 0.5 1 d . . P D 1
C01L C 0.8118(7) 0.3945(4) -0.0255(4) 0.0746(8) Uani 0.75 1 d D . P F 1
H01T H 0.8450 0.4110 -0.0726 0.112 Uiso 0.75 1 calc GR . P F 1
H01U H 0.8549 0.4512 0.0263 0.112 Uiso 0.75 1 calc GR . P F 1
H01V H 0.7260 0.3823 -0.0510 0.112 Uiso 0.75 1 calc GR . P F 1
C01M C 0.9664(4) 0.3426(4) 0.0465(3) 0.0746(8) Uani 0.75 1 d D . P F 1
H01W H 0.9953 0.3581 -0.0029 0.112 Uiso 0.75 1 calc GR . P F 1
H01X H 0.9931 0.2919 0.0759 0.112 Uiso 0.75 1 calc GR . P F 1
H01Y H 0.9989 0.4045 0.0916 0.112 Uiso 0.75 1 calc GR . P F 1
C01N C 0.7936(6) 0.2097(3) -0.0643(4) 0.0746(8) Uani 0.75 1 d D . P F 1
H01Z H 0.7064 0.1809 -0.0999 0.112 Uiso 0.75 1 calc GR . P F 1
H H 0.8170 0.1583 -0.0335 0.112 Uiso 0.75 1 calc GR . P F 1
HA H 0.8361 0.2315 -0.1053 0.112 Uiso 0.75 1 calc GR . P F 1
C7 C 0.6795(7) -0.0851(5) 0.4164(5) 0.0582(12) Uani 0.5 1 d D . P D 1
H7A H 0.7151 -0.1218 0.4620 0.070 Uiso 0.5 1 calc R . P D 1
H7B H 0.6930 -0.0989 0.3605 0.070 Uiso 0.5 1 calc R . P D 1
C8 C 0.7372(8) 0.0233(6) 0.4527(6) 0.0684(17) Uani 0.5 1 d D . P D 1
H8A H 0.7183 0.0379 0.5057 0.082 Uiso 0.5 1 calc R . P D 1
H8B H 0.7068 0.0606 0.4053 0.082 Uiso 0.5 1 calc R . P D 1
C9 C 0.5896(6) -0.0893(7) 0.3895(4) 0.0582(12) Uani 0.5 1 d D . P D 2
H9A H 0.5780 -0.1587 0.4017 0.070 Uiso 0.5 1 calc R . P D 2
H9B H 0.5863 -0.0516 0.4412 0.070 Uiso 0.5 1 calc R . P D 2
C0AA C 0.7213(7) -0.0362(6) 0.3893(5) 0.0582(12) Uani 0.5 1 d D . P D 2
H0AA H 0.7215 -0.0728 0.3354 0.070 Uiso 0.5 1 calc R . P D 2
H0AB H 0.7314 0.0332 0.3778 0.070 Uiso 0.5 1 calc R . P D 2
C10 C 0.8300(8) -0.0264(8) 0.4669(5) 0.0684(17) Uani 0.5 1 d D . P D 2
H10A H 0.9001 -0.0054 0.4489 0.082 Uiso 0.5 1 calc R . P D 2
H10B H 0.8195 -0.0921 0.4876 0.082 Uiso 0.5 1 calc R . P D 2
N1 N 0.8782(7) 0.0588(7) 0.4830(6) 0.0800(11) Uani 0.5 1 d . . P D 1
N0AA N 0.8502(9) 0.0512(7) 0.5415(6) 0.0800(11) Uani 0.5 1 d . . P D 2
C3AA C 0.7038(7) 0.2683(10) -0.0753(7) 0.054(3) Uiso 0.25 1 d D . P F 2
H3AA H 0.6543 0.2989 -0.0602 0.081 Uiso 0.25 1 calc GR . P F 2
H3AB H 0.6621 0.1943 -0.0882 0.081 Uiso 0.25 1 calc GR . P F 2
H3AC H 0.7177 0.2916 -0.1292 0.081 Uiso 0.25 1 calc GR . P F 2
C2AA C 0.9014(12) 0.4116(5) 0.0112(13) 0.078(5) Uiso 0.25 1 d D . P F 2
H2AA H 0.9190 0.4193 -0.0440 0.117 Uiso 0.25 1 calc GR . P F 2
H2AB H 0.9771 0.4345 0.0651 0.117 Uiso 0.25 1 calc GR . P F 2
H2AC H 0.8562 0.4524 0.0157 0.117 Uiso 0.25 1 calc GR . P F 2
C11 C 0.1685(9) 0.0395(7) -0.0998(5) 0.0715(12) Uani 0.5 1 d D . P E 1
H11A H 0.2326 0.0334 -0.1162 0.107 Uiso 0.5 1 calc GR . P E 1
H11B H 0.1159 0.0599 -0.1499 0.107 Uiso 0.5 1 calc GR . P E 1
H11C H 0.1211 -0.0259 -0.0889 0.107 Uiso 0.5 1 calc GR . P E 1
C12 C 0.1530(9) 0.1716(9) 0.0144(7) 0.0715(12) Uani 0.5 1 d D . P E 2
H12A H 0.0957 0.1234 0.0355 0.107 Uiso 0.5 1 calc GR . P E 2
H12B H 0.1090 0.1946 -0.0386 0.107 Uiso 0.5 1 calc GR . P E 2
H12C H 0.2084 0.2299 0.0636 0.107 Uiso 0.5 1 calc GR . P E 2
C13 C 0.3111(8) 0.2203(6) -0.0249(7) 0.0715(12) Uani 0.5 1 d D . P E 1
H13A H 0.3405 0.2726 0.0287 0.107 Uiso 0.5 1 calc GR . P E 1
H13B H 0.2682 0.2416 -0.0797 0.107 Uiso 0.5 1 calc GR . P E 1
H13C H 0.3795 0.2105 -0.0315 0.107 Uiso 0.5 1 calc GR . P E 1
C14 C 0.5325(14) 0.5571(9) 0.1429(9) 0.0808(16) Uani 0.5 1 d D . P C 1
H14A H 0.6103 0.5794 0.1366 0.121 Uiso 0.5 1 calc GR . P C 1
H14B H 0.4864 0.5946 0.1089 0.121 Uiso 0.5 1 calc GR . P C 1
H14C H 0.4873 0.4843 0.1183 0.121 Uiso 0.5 1 calc GR . P C 1
C15 C 0.4762(13) 0.6124(9) 0.2778(7) 0.0808(16) Uani 0.5 1 d D . P C 1
H15A H 0.4069 0.5536 0.2768 0.121 Uiso 0.5 1 calc GR . P C 1
H15B H 0.4478 0.6567 0.2389 0.121 Uiso 0.5 1 calc GR . P C 1
H15C H 0.5240 0.6499 0.3406 0.121 Uiso 0.5 1 calc GR . P C 1
C16 C 0.6533(14) 0.6884(11) 0.2758(7) 0.0808(16) Uani 0.5 1 d D . P C 1
H16A H 0.6685 0.7128 0.3390 0.121 Uiso 0.5 1 calc GR . P C 1
H16B H 0.6257 0.7329 0.2365 0.121 Uiso 0.5 1 calc GR . P C 1
H16C H 0.7278 0.6887 0.2722 0.121 Uiso 0.5 1 calc GR . P C 1
C17 C 0.5532(17) 0.5770(16) 0.2428(13) 0.0578(11) Uani 0.5 1 d D . P C 1
H002 H 0.511(3) 0.119(3) 0.388(2) 0.040(10) Uiso 1 1 d . . . . .
H004 H 0.728(3) 0.241(3) 0.349(2) 0.036(9) Uiso 1 1 d . . . . .
N1AA N 0.9476(9) 0.0769(8) 0.5999(7) 0.0800(11) Uani 0.5 1 d . . P D 2
N4 N 1.0368(9) 0.1071(8) 0.6670(6) 0.0800(11) Uani 0.5 1 d . . P D 2
C4AA C 0.8845(12) 0.2307(9) -0.0130(11) 0.063(4) Uiso 0.25 1 d D . P F 2
H4AA H 0.9081 0.2478 -0.0646 0.094 Uiso 0.25 1 calc GR . P F 2
H4AB H 0.8266 0.1600 -0.0279 0.094 Uiso 0.25 1 calc GR . P F 2
H4AC H 0.9559 0.2396 0.0412 0.094 Uiso 0.25 1 calc GR . P F 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
O001 C00D 1.392(3) . ?
O001 C00J 1.439(3) . ?
O002 C007 1.367(3) . ?
O003 C00M 1.393(3) . ?
O003 C012 1.428(3) . ?
O004 C00B 1.361(3) . ?
C005 C00A 1.384(4) . ?
C005 C00B 1.397(4) . ?
C005 C00L 1.519(3) . ?
C006 C007 1.398(4) . ?
C006 C008 1.514(4) . ?
C006 C00H 1.386(4) . ?
C007 C00E 1.395(4) . ?
C008 C00C 1.523(4) . ?
C009 C00B 1.398(4) . ?
C009 C00G 1.381(4) . ?
C009 C00O 1.515(3) . ?
C00A C00R 1.396(4) . ?
C00C C00D 1.396(4) . ?
C00C C00U 1.389(4) . ?
C00D C00K 1.394(4) . ?
C00E C00I 1.393(4) . ?
C00E C00S 1.518(4) . ?
C00F C00M 1.392(4) . ?
C00F C00N 1.387(4) . ?
C00F C00O 1.519(3) . ?
C00G C00R 1.400(4) . ?
C00H C00Q 1.395(4) . ?
C00I C00Q 1.391(4) . ?
C00J C00T 1.501(4) . ?
C00K C00L 1.524(4) . ?
C00K C00W 1.380(4) . ?
C00M C00P 1.395(4) . ?
C00N C00X 1.399(4) . ?
C00P C00S 1.521(4) . ?
C00P C00V 1.388(4) . ?
C00Q C011 1.535(4) . ?
C00R C017 1.523(4) . ?
C00T C013 1.533(4) . ?
C00U C00Z 1.389(4) . ?
C00V C00X 1.387(4) . ?
C00W C00Z 1.398(4) . ?
C00X C016 1.534(4) . ?
N00Y N010 1.214(5) . ?
N00Y C015 1.469(5) . ?
C00Z C0 1.54(3) . ?
C00Z C17 1.53(3) . ?
N010 N01B 1.126(5) . ?
C011 C014 1.538(5) . ?
C011 C019 1.534(5) . ?
C011 C01A 1.523(5) . ?
C012 C01E 1.486(6) . ?
C012 C9 1.515(6) . ?
C013 C015 1.513(5) . ?
C016 C1 1.542(6) . ?
C016 C5 1.553(7) . ?
C016 C6 1.530(6) . ?
C016 C11 1.537(7) . ?
C016 C12 1.528(7) . ?
C016 C13 1.543(7) . ?
C017 C01L 1.514(4) . ?
C017 C01M 1.555(4) . ?
C017 C01N 1.520(4) . ?
C017 C3AA 1.549(4) . ?
C017 C2AA 1.527(4) . ?
C017 C4AA 1.527(4) . ?
C0 C2 1.513(12) . ?
C0 C3 1.564(12) . ?
C0 C4 1.506(12) . ?
N01C N01K 1.167(11) . ?
C01E C7 1.575(10) . ?
N01K N1 1.142(12) . ?
C7 C8 1.456(9) . ?
C8 N1 1.582(12) . ?
C9 C0AA 1.593(10) . ?
C0AA C10 1.464(9) . ?
C10 N0AA 1.483(12) . ?
N0AA N1AA 1.186(13) . ?
C14 C17 1.514(12) . ?
C15 C17 1.510(12) . ?
C16 C17 1.578(13) . ?
N1AA N4 1.184(11) . ?

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
C00D O001 C00J 114.88(18) . . ?
C00M O003 C012 115.8(2) . . ?
C00A C005 C00B 118.5(2) . . ?
C00A C005 C00L 120.3(2) . . ?
C00B C005 C00L 121.0(2) . . ?
C007 C006 C008 119.9(2) . . ?
C00H C006 C007 119.1(2) . . ?
C00H C006 C008 120.8(2) . . ?
O002 C007 C006 115.9(2) . . ?
O002 C007 C00E 123.8(2) . . ?
C00E C007 C006 120.3(2) . . ?
C006 C008 C00C 110.9(2) . . ?
C00B C009 C00O 118.7(2) . . ?
C00G C009 C00B 119.3(2) . . ?
C00G C009 C00O 122.0(2) . . ?
C005 C00A C00R 123.0(2) . . ?
O004 C00B C005 124.1(2) . . ?
O004 C00B C009 115.7(2) . . ?
C005 C00B C009 120.2(2) . . ?
C00D C00C C008 121.9(2) . . ?
C00U C00C C008 120.0(2) . . ?
C00U C00C C00D 118.0(2) . . ?
O001 C00D C00C 119.4(2) . . ?
O001 C00D C00K 119.2(2) . . ?
C00K C00D C00C 121.2(2) . . ?
C007 C00E C00S 121.2(2) . . ?
C00I C00E C007 118.7(2) . . ?
C00I C00E C00S 120.1(2) . . ?
C00M C00F C00O 122.4(2) . . ?
C00N C00F C00M 118.1(2) . . ?
C00N C00F C00O 119.4(2) . . ?
C009 C00G C00R 122.3(2) . . ?
C006 C00H C00Q 122.3(2) . . ?
C00Q C00I C00E 122.6(2) . . ?
O001 C00J C00T 107.7(2) . . ?
C00D C00K C00L 121.4(2) . . ?
C00W C00K C00D 118.8(2) . . ?
C00W C00K C00L 119.8(2) . . ?
C005 C00L C00K 113.8(2) . . ?
O003 C00M C00P 118.5(2) . . ?
C00F C00M O003 120.1(2) . . ?
C00F C00M C00P 121.1(2) . . ?
C00F C00N C00X 122.9(2) . . ?
C009 C00O C00F 110.9(2) . . ?
C00M C00P C00S 121.4(2) . . ?
C00V C00P C00M 118.6(2) . . ?
C00V C00P C00S 119.8(2) . . ?
C00H C00Q C011 120.2(2) . . ?
C00I C00Q C00H 117.0(2) . . ?
C00I C00Q C011 122.9(2) . . ?
C00A C00R C00G 116.5(2) . . ?
C00A C00R C017 121.0(3) . . ?
C00G C00R C017 122.4(3) . . ?
C00E C00S C00P 111.2(2) . . ?
C00J C00T C013 113.6(2) . . ?
C00Z C00U C00C 122.5(3) . . ?
C00X C00V C00P 122.5(3) . . ?
C00K C00W C00Z 121.9(3) . . ?
C00N C00X C016 120.6(3) . . ?
C00V C00X C00N 116.8(3) . . ?
C00V C00X C016 122.6(2) . . ?
N010 N00Y C015 116.9(3) . . ?
C00U C00Z C00W 117.5(3) . . ?
C00U C00Z C0 122.4(6) . . ?
C00U C00Z C17 122.2(6) . . ?
C00W C00Z C0 120.1(6) . . ?
C00W C00Z C17 120.3(6) . . ?
N01B N010 N00Y 171.4(5) . . ?
C00Q C011 C014 108.4(3) . . ?
C019 C011 C00Q 109.9(3) . . ?
C019 C011 C014 108.6(3) . . ?
C01A C011 C00Q 112.1(3) . . ?
C01A C011 C014 109.1(3) . . ?
C01A C011 C019 108.6(3) . . ?
O003 C012 C01E 117.1(4) . . ?
O003 C012 C9 102.1(4) . . ?
C015 C013 C00T 114.6(3) . . ?
N00Y C015 C013 114.3(3) . . ?
C00X C016 C1 115.2(5) . . ?
C00X C016 C5 105.4(4) . . ?
C00X C016 C11 111.4(4) . . ?
C00X C016 C13 108.5(4) . . ?
C1 C016 C13 107.0(6) . . ?
C6 C016 C00X 113.5(4) . . ?
C6 C016 C5 104.7(6) . . ?
C11 C016 C1 104.4(6) . . ?
C11 C016 C13 110.2(6) . . ?
C12 C016 C00X 109.7(5) . . ?
C12 C016 C5 109.7(6) . . ?
C12 C016 C6 113.3(6) . . ?
C00R C017 C01M 108.2(3) . . ?
C00R C017 C3AA 100.7(6) . . ?
C00R C017 C2AA 116.9(8) . . ?
C00R C017 C4AA 111.7(7) . . ?
C01L C017 C00R 112.0(3) . . ?
C01L C017 C01M 98.1(4) . . ?
C01L C017 C01N 119.0(4) . . ?
C01N C017 C00R 115.1(3) . . ?
C01N C017 C01M 101.8(4) . . ?
C2AA C017 C3AA 108.3(6) . . ?
C2AA C017 C4AA 112.1(6) . . ?
C4AA C017 C3AA 105.9(6) . . ?
C00Z C0 C3 109.9(12) . . ?
C2 C0 C00Z 112.6(12) . . ?
C2 C0 C3 117.4(16) . . ?
C4 C0 C00Z 108.0(13) . . ?
C4 C0 C2 100.8(13) . . ?
C4 C0 C3 107.2(13) . . ?
C012 C01E C7 107.4(6) . . ?
N1 N01K N01C 174.3(13) . . ?
C8 C7 C01E 109.6(6) . . ?
C7 C8 N1 108.9(6) . . ?
C012 C9 C0AA 117.3(5) . . ?
C10 C0AA C9 122.5(6) . . ?
C0AA C10 N0AA 107.8(7) . . ?
N01K N1 C8 112.3(10) . . ?
N1AA N0AA C10 111.6(10) . . ?
C00Z C17 C16 106.3(13) . . ?
C14 C17 C00Z 114.6(12) . . ?
C14 C17 C16 101.9(12) . . ?
C15 C17 C00Z 114.4(12) . . ?
C15 C17 C14 124.1(16) . . ?
C15 C17 C16 88.8(13) . . ?
N4 N1AA N0AA 169.4(13) . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: CHCl3'
