# Electronic Supplementary Material (ESI) for Materials Horizons.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_cxy1198_0m
_database_code_depnum_ccdc_archive 'CCDC 2018617'
loop_
_audit_author_name
_audit_author_address
'Guangxi Huang'
;Shenzhen University
China
;
_audit_update_record             
;
2020-07-23 deposited with the CCDC.	2021-08-09 downloaded from the CCDC.
;
_audit_creation_date             2020-04-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H53 N O2'
_chemical_formula_sum            'C40 H53 N O2'
_chemical_formula_weight         579.83
_chemical_absolute_configuration syn
_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           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   14.8060(7)
_cell_length_b                   15.4949(7)
_cell_length_c                   17.2480(8)
_cell_angle_alpha                111.3480(10)
_cell_angle_beta                 112.1740(10)
_cell_angle_gamma                95.3590(10)
_cell_volume                     3288.5(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9459
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      2.27
_shelx_estimated_absorpt_T_max   0.980
_shelx_estimated_absorpt_T_min   0.977
_exptl_absorpt_coefficient_mu    0.070
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6817
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0717 before and 0.0551 after correction. The Ratio of minimum to maximum transmission is 0.9145. 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    1.171
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.29
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_av_unetI/netI     0.0338
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            112219
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.557
_diffrn_reflns_theta_min         2.275
_diffrn_ambient_temperature      100
_diffrn_detector                 'Bruker PHOTON 100 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker CMOS area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_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'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.990
_reflns_Friedel_fraction_full    0.993
_reflns_Friedel_fraction_max     0.988
_reflns_number_gt                26926
_reflns_number_total             30227
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.575
_refine_diff_density_min         -0.273
_refine_diff_density_rms         0.040
_refine_ls_abs_structure_details 
;
 Flack x determined using 12068 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.37(19)
_refine_ls_extinction_coef       0.0034(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1589
_refine_ls_number_reflns         30227
_refine_ls_number_restraints     97
_refine_ls_R_factor_all          0.0501
_refine_ls_R_factor_gt           0.0411
_refine_ls_restrained_S_all      1.013
_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)+(0.0620P)²+0.5982P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1010
_refine_ls_wR_factor_ref         0.1073
_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. Restrained distances
 C123-C122 = C130-C123
 1.39 with sigma of 0.02
 C1M-C1B
 1.38 with sigma of 0.01
 C1M-C1E
 1.4 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
N4 \\sim C125 \\sim C126 \\sim C127 \\sim C128 \\sim C129 \\sim C124 \\sim C123
\\sim C122 \\sim C133 \\sim C132 \\sim C131 \\sim C130: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(O7) = Uanis(O7A)
Uanis(C121) = Uanis(C1A)
Uanis(O8) = Uanis(O8A)
Uanis(N4) = Uanis(N4A)
Uanis(C124) = Uanis(C1G)
Uanis(C125) = Uanis(C1H)
Uanis(C129) = Uanis(C1I)
Uanis(C128) = Uanis(C1J)
Uanis(C127) = Uanis(C1K)
Uanis(C126) = Uanis(C1L)
Uanis(C122) = Uanis(C1B)
Uanis(C132) = Uanis(C1C)
Uanis(C133) = Uanis(C1D)
Uanis(C130) = Uanis(C1E)
Uanis(C131) = Uanis(C1F)
Uanis(C123) = Uanis(C1)
Uanis(C1M) = Uanis(C123)
4. Others
 Sof(H13C)=Sof(O7A)=Sof(C1A)=Sof(O8A)=Sof(N4A)=Sof(C1B)=Sof(C1C)=Sof(H1C)=
 Sof(C1D)=Sof(H1D)=Sof(C1E)=Sof(H1E)=Sof(C1F)=Sof(H1F)=Sof(C1G)=Sof(C1H)=
 Sof(C1I)=Sof(H1I)=Sof(C1J)=Sof(H1J)=Sof(C1K)=Sof(H1K)=Sof(C1L)=Sof(H1L)=
 Sof(C1M)=1-FVAR(1)
 Sof(O7)=Sof(O8)=Sof(N4)=Sof(C124)=Sof(C129)=Sof(H129)=Sof(C128)=Sof(H128)=
 Sof(C127)=Sof(H127)=Sof(C126)=Sof(H126)=Sof(C125)=Sof(C122)=Sof(C133)=
 Sof(H133)=Sof(C132)=Sof(H132)=Sof(C131)=Sof(H131)=Sof(C130)=Sof(H130)=
 Sof(C123)=Sof(C121)=Sof(H134)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C27(H27), C24(H24), C26(H26), C20(H20), C14(H14), C31(H31), C21(H21),
 C61(H61), C60(H60), C54(H54), C67(H67), C66(H66), C71(H71), C64(H64),
 C104(H104), C100(H100), C94(H94), C111(H111), C101(H101), C107(H107),
 C106(H106), C144(H144), C147(H147), C146(H146), C141(H141), C151(H151),
 C140(H140), C134(H134), C134(H13C)
5.b Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B), C28(H28A,H28B), C29(H29A,H29B), C38(H38A,H38B), C35(H35A,
 H35B), C15(H15W,H15X), C19(H19A,H19B), C37(H37A,H37B), C36(H36A,H36B),
 C30(H30A,H30B), C18(H18A,H18B), C76(H76A,H76B), C78(H78A,H78B), C55(H55A,H55B),
  C75(H75A,H75B), C59(H59A,H59B), C77(H77A,H77B), C62(H62A,H62B), C58(H58A,
 H58B), C69(H69A,H69B), C70(H70A,H70B), C68(H68A,H68B), C95(H95A,H95B),
 C99(H99A,H99B), C98(H98A,H98B), C115(H11A,H11B), C116(H11C,H11D), C118(H11E,
 H11F), C109(H10A,H10B), C110(H11J,H11K), C102(H10C,H10D), C117(H11U,H11V),
 C108(H10E,H10F), C158(H15A,H15B), C155(H15F,H15G), C157(H15H,H15I), C135(H13A,
 H13B), C156(H15P,H15Q), C149(H14A,H14B), C142(H14C,H14D), C148(H14E,H14F),
 C138(H13D,H13E), C150(H15R,H15S), C139(H13F,H13G)
5.c Aromatic/amide H refined with riding coordinates:
 C23(H23), C9(H9), C12(H12), C11(H11), C13(H13), C6(H6), C7(H7), C8(H8),
 C10(H10), C46(H46), C52(H52), C63(H63), C48(H48), C47(H47), C51(H51), C50(H50),
  C53(H53), C49(H49), C103(H103), C93(H93), C86(H86), C88(H88), C89(H89),
 C90(H90), C91(H91), C92(H92), C87(H87), C143(H143), C129(H129), C128(H128),
 C127(H127), C126(H126), C133(H133), C132(H132), C131(H131), C130(H130),
 C1C(H1C), C1D(H1D), C1E(H1E), C1F(H1F), C1I(H1I), C1J(H1J), C1K(H1K), C1L(H1L)
5.d Fitted hexagon refined as free rotating group:
 C124(C129,C128,C127,C126,C125), C122(C133,C132,C131,C130,C123)
5.e Idealised Me refined as rotating group:
 C32(H32A,H32B,H32C), C40(H40A,H40B,H40C), C34(H34A,H34B,H34C), C33(H33A,H33B,
 H33C), C39(H39A,H39B,H39C), C79(H79A,H79B,H79C), C80(H80A,H80B,H80C), C72(H72A,
 H72B,H72C), C74(H74A,H74B,H74C), C73(H73A,H73B,H73C), C114(H11G,H11H,H11I),
 C112(H11L,H11M,H11N), C113(H11O,H11P,H11Q), C120(H12A,H12B,H12C), C119(H11R,
 H11S,H11T), C154(H15C,H15D,H15E), C160(H16A,H16B,H16C), C159(H15J,H15K,H15L),
 C152(H15M,H15N,H15O), C153(H15T,H15U,H15V)
;
_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 0.06304(12) 0.41845(12) 0.57590(11) 0.0229(3) Uani 1 1 d . . . . .
O2 O 0.01713(13) 0.26169(12) 0.54399(12) 0.0253(4) Uani 1 1 d . . . . .
N1 N -0.01244(15) 0.37693(14) 0.65271(13) 0.0209(4) Uani 1 1 d . . . . .
C27 C 0.35632(17) 0.31943(17) 0.03811(16) 0.0203(4) Uani 1 1 d . . . . .
H27 H 0.332390 0.368286 0.016123 0.024 Uiso 1 1 calc R . . . .
C22 C 0.36180(17) 0.51966(17) 0.43140(16) 0.0208(5) Uani 1 1 d . . . . .
H22A H 0.415546 0.486497 0.446000 0.025 Uiso 1 1 calc R . . . .
H22B H 0.394815 0.586256 0.447041 0.025 Uiso 1 1 calc R . . . .
C24 C 0.35255(16) 0.43490(17) 0.27366(16) 0.0188(4) Uani 1 1 d . . . . .
H24 H 0.387377 0.391036 0.297137 0.023 Uiso 1 1 calc R . . . .
C23 C 0.30879(17) 0.52301(17) 0.49100(16) 0.0211(5) Uani 1 1 d . . . . .
H23 H 0.346496 0.561810 0.555927 0.025 Uiso 1 1 calc R . . . .
C2 C 0.01293(17) 0.47060(17) 0.72345(15) 0.0212(5) Uani 1 1 d . . . . .
C26 C 0.37842(17) 0.35681(17) 0.14078(16) 0.0198(4) Uani 1 1 d . . . . .
H26 H 0.405422 0.308785 0.162536 0.024 Uiso 1 1 calc R . . . .
C28 C 0.45335(18) 0.30716(18) 0.02671(17) 0.0230(5) Uani 1 1 d . . . . .
H28A H 0.510793 0.362242 0.077871 0.028 Uiso 1 1 calc R . . . .
H28B H 0.467724 0.247975 0.032221 0.028 Uiso 1 1 calc R . . . .
C29 C 0.44648(19) 0.30088(19) -0.06601(17) 0.0259(5) Uani 1 1 d . . . . .
H29A H 0.385864 0.249197 -0.117315 0.031 Uiso 1 1 calc R . . . .
H29B H 0.438116 0.362261 -0.069375 0.031 Uiso 1 1 calc R . . . .
C20 C 0.21208(16) 0.38127(17) 0.30679(15) 0.0195(4) Uani 1 1 d . . . . .
H20 H 0.250860 0.341432 0.333715 0.023 Uiso 1 1 calc R . . . .
C1 C 0.02319(17) 0.34466(18) 0.58606(16) 0.0222(4) Uani 1 1 d . . . . .
C9 C -0.15613(19) 0.3221(2) 0.76506(18) 0.0296(6) Uani 1 1 d . . . . .
H9 H -0.168637 0.357855 0.816079 0.036 Uiso 1 1 calc R . . . .
C4 C -0.09389(18) 0.36742(18) 0.73960(16) 0.0222(5) Uani 1 1 d . . . . .
C32 C 0.5335(2) 0.3627(2) -0.18368(19) 0.0328(6) Uani 1 1 d . . . . .
H32A H 0.598166 0.410593 -0.138108 0.049 Uiso 1 1 calc GR . . . .
H32B H 0.478192 0.386783 -0.173232 0.049 Uiso 1 1 calc GR . . . .
H32C H 0.523692 0.350838 -0.246495 0.049 Uiso 1 1 calc GR . . . .
C16 C 0.21364(17) 0.47624(17) 0.46042(16) 0.0198(4) Uani 1 1 d . . . . .
C38 C 0.15091(18) 0.3169(2) 0.20210(17) 0.0270(5) Uani 1 1 d . . . . .
H38A H 0.106834 0.258285 0.192799 0.032 Uiso 1 1 calc R . . . .
H38B H 0.106673 0.351626 0.173328 0.032 Uiso 1 1 calc R . . . .
C35 C 0.46096(18) 0.45485(18) 0.20341(17) 0.0247(5) Uani 1 1 d . . . . .
H35A H 0.528885 0.444088 0.228040 0.030 Uiso 1 1 calc R . . . .
H35B H 0.460435 0.491979 0.167190 0.030 Uiso 1 1 calc R . . . .
C40 C 0.0750(2) 0.4678(2) 0.3177(2) 0.0357(6) Uani 1 1 d . . . . .
H40A H 0.115528 0.522940 0.319595 0.054 Uiso 1 1 calc GR . . . .
H40B H 0.038159 0.490516 0.354516 0.054 Uiso 1 1 calc GR . . . .
H40C H 0.026639 0.425313 0.253199 0.054 Uiso 1 1 calc GR . . . .
C14 C 0.10789(17) 0.39364(18) 0.51087(16) 0.0224(5) Uani 1 1 d . . . . .
H14 H 0.154909 0.353431 0.525577 0.027 Uiso 1 1 calc R . . . .
C5 C -0.07690(17) 0.31407(18) 0.66389(16) 0.0211(5) Uani 1 1 d . . . . .
C3 C -0.03623(18) 0.46648(18) 0.77814(16) 0.0230(5) Uani 1 1 d . . . . .
C31 C 0.53394(19) 0.26971(18) -0.17314(17) 0.0264(5) Uani 1 1 d . . . . .
H31 H 0.469510 0.220563 -0.223277 0.032 Uiso 1 1 calc R . . . .
C15 C 0.16732(19) 0.48886(18) 0.52722(17) 0.0235(5) Uani 1 1 d . . . . .
H15W H 0.121827 0.531263 0.519923 0.028 Uiso 1 1 calc R . . . .
H15X H 0.221784 0.520575 0.591717 0.028 Uiso 1 1 calc R . . . .
C12 C 0.0898(2) 0.6368(2) 0.82208(19) 0.0341(6) Uani 1 1 d . . . . .
H12 H 0.132717 0.696177 0.837923 0.041 Uiso 1 1 calc R . . . .
C19 C 0.02816(18) 0.3405(2) 0.41126(17) 0.0303(6) Uani 1 1 d . . . . .
H19A H -0.019171 0.379630 0.396662 0.036 Uiso 1 1 calc R . . . .
H19B H -0.011038 0.278995 0.401593 0.036 Uiso 1 1 calc R . . . .
C11 C 0.0426(2) 0.6331(2) 0.87745(19) 0.0354(6) Uani 1 1 d . . . . .
H11 H 0.054441 0.689430 0.930690 0.042 Uiso 1 1 calc R . . . .
C34 C 0.27400(19) 0.22421(18) -0.02318(17) 0.0274(5) Uani 1 1 d . . . . .
H34A H 0.289675 0.178884 0.004249 0.041 Uiso 1 1 calc GR . . . .
H34B H 0.271079 0.197408 -0.085313 0.041 Uiso 1 1 calc GR . . . .
H34C H 0.208448 0.235268 -0.027783 0.041 Uiso 1 1 calc GR . . . .
C37 C 0.21759(19) 0.28725(18) 0.15291(17) 0.0245(5) Uani 1 1 d . . . . .
H37A H 0.174156 0.248407 0.085555 0.029 Uiso 1 1 calc R . . . .
H37B H 0.256976 0.246802 0.176981 0.029 Uiso 1 1 calc R . . . .
C36 C 0.43567(18) 0.51021(18) 0.28399(17) 0.0237(5) Uani 1 1 d . . . . .
H36A H 0.495522 0.533506 0.344869 0.028 Uiso 1 1 calc R . . . .
H36B H 0.411120 0.565645 0.277510 0.028 Uiso 1 1 calc R . . . .
C33 C 0.6219(2) 0.2335(2) -0.1862(2) 0.0396(7) Uani 1 1 d . . . . .
H33A H 0.615907 0.224460 -0.247369 0.059 Uiso 1 1 calc GR . . . .
H33B H 0.620215 0.172106 -0.181867 0.059 Uiso 1 1 calc GR . . . .
H33C H 0.685939 0.280719 -0.137752 0.059 Uiso 1 1 calc GR . . . .
C17 C 0.14523(17) 0.41203(18) 0.35804(16) 0.0225(5) Uani 1 1 d . . . . .
C25 C 0.29053(17) 0.37540(17) 0.16790(16) 0.0194(4) Uani 1 1 d . . . . .
C13 C 0.0760(2) 0.55611(18) 0.74453(18) 0.0277(5) Uani 1 1 d . . . . .
H13 H 0.108493 0.559333 0.707176 0.033 Uiso 1 1 calc R . . . .
C21 C 0.29141(17) 0.46836(17) 0.32748(15) 0.0187(4) Uani 1 1 d . . . . .
H21 H 0.256083 0.513973 0.307642 0.022 Uiso 1 1 calc R . . . .
C6 C -0.12136(19) 0.21569(18) 0.61153(18) 0.0257(5) Uani 1 1 d . . . . .
H6 H -0.110754 0.179960 0.559305 0.031 Uiso 1 1 calc R . . . .
C7 C -0.1820(2) 0.1720(2) 0.6390(2) 0.0312(6) Uani 1 1 d . . . . .
H7 H -0.212496 0.104700 0.605388 0.037 Uiso 1 1 calc R . . . .
C39 C 0.23187(19) 0.43301(19) 0.12060(17) 0.0262(5) Uani 1 1 d . . . . .
H39A H 0.188117 0.457696 0.149242 0.039 Uiso 1 1 calc GR . . . .
H39B H 0.190306 0.391165 0.054335 0.039 Uiso 1 1 calc GR . . . .
H39C H 0.279755 0.486952 0.128024 0.039 Uiso 1 1 calc GR . . . .
C30 C 0.53966(18) 0.28056(18) -0.07900(17) 0.0243(5) Uani 1 1 d . . . . .
H30A H 0.549475 0.220720 -0.072630 0.029 Uiso 1 1 calc R . . . .
H30B H 0.599684 0.333612 -0.028759 0.029 Uiso 1 1 calc R . . . .
C8 C -0.1992(2) 0.2241(2) 0.7144(2) 0.0328(6) Uani 1 1 d . . . . .
H8 H -0.241092 0.191965 0.731290 0.039 Uiso 1 1 calc R . . . .
C18 C 0.08069(18) 0.3209(2) 0.34763(17) 0.0286(5) Uani 1 1 d . . . . .
H18A H 0.028490 0.285691 0.282341 0.034 Uiso 1 1 calc R . . . .
H18B H 0.124673 0.278735 0.360875 0.034 Uiso 1 1 calc R . . . .
C10 C -0.0212(2) 0.5483(2) 0.85551(17) 0.0305(6) Uani 1 1 d . . . . .
H10 H -0.054247 0.545778 0.892640 0.037 Uiso 1 1 calc R . . . .
O4 O 0.18672(14) 0.05797(13) 0.50390(12) 0.0300(4) Uani 1 1 d . . . . .
O3 O 0.28083(12) 0.21203(12) 0.58042(11) 0.0223(3) Uani 1 1 d . . . . .
N2 N 0.18083(14) 0.16106(13) 0.63470(13) 0.0192(4) Uani 1 1 d . . . . .
C61 C 0.55426(16) 0.10412(15) 0.35160(15) 0.0167(4) Uani 1 1 d . . . . .
H61 H 0.618076 0.117908 0.407892 0.020 Uiso 1 1 calc R . . . .
C42 C 0.11408(17) 0.09317(17) 0.63939(16) 0.0206(5) Uani 1 1 d . . . . .
C60 C 0.50908(16) 0.19061(15) 0.37063(15) 0.0154(4) Uani 1 1 d . . . . .
H60 H 0.441639 0.170793 0.316075 0.018 Uiso 1 1 calc R . . . .
C76 C 0.62171(18) 0.00263(17) 0.23852(17) 0.0231(5) Uani 1 1 d . . . . .
H76A H 0.568143 -0.058928 0.202513 0.028 Uiso 1 1 calc R . . . .
H76B H 0.675426 -0.000396 0.292449 0.028 Uiso 1 1 calc R . . . .
C54 C 0.31936(17) 0.19323(17) 0.51079(16) 0.0201(5) Uani 1 1 d . . . . .
H54 H 0.261760 0.157943 0.447172 0.024 Uiso 1 1 calc R . . . .
C79 C 0.75509(17) 0.20404(17) 0.36556(16) 0.0226(5) Uani 1 1 d . . . . .
H79A H 0.788524 0.152145 0.355082 0.034 Uiso 1 1 calc GR . . . .
H79B H 0.745502 0.216973 0.421540 0.034 Uiso 1 1 calc GR . . . .
H79C H 0.797209 0.262269 0.373628 0.034 Uiso 1 1 calc GR . . . .
C46 C 0.25467(17) 0.34323(17) 0.72892(17) 0.0228(5) Uani 1 1 d . . . . .
H46 H 0.291391 0.351255 0.696106 0.027 Uiso 1 1 calc R . . . .
C45 C 0.19891(17) 0.25269(16) 0.70587(15) 0.0188(4) Uani 1 1 d . . . . .
C41 C 0.21414(17) 0.13675(17) 0.56645(16) 0.0209(5) Uani 1 1 d . . . . .
C78 C 0.57233(18) 0.27773(15) 0.37472(16) 0.0195(4) Uani 1 1 d . . . . .
H78A H 0.635876 0.305323 0.433209 0.023 Uiso 1 1 calc R . . . .
H78B H 0.534497 0.327280 0.376635 0.023 Uiso 1 1 calc R . . . .
C55 C 0.39537(17) 0.13429(16) 0.52428(16) 0.0201(4) Uani 1 1 d . . . . .
H55A H 0.449869 0.166948 0.588735 0.024 Uiso 1 1 calc R . . . .
H55B H 0.361416 0.070352 0.514201 0.024 Uiso 1 1 calc R . . . .
C52 C 0.0073(2) -0.05345(18) 0.60455(18) 0.0283(5) Uani 1 1 d . . . . .
H52 H -0.023202 -0.120424 0.567080 0.034 Uiso 1 1 calc R . . . .
C63 C 0.43618(17) 0.03458(16) 0.39973(16) 0.0201(4) Uani 1 1 d . . . . .
H63 H 0.403763 -0.019036 0.402932 0.024 Uiso 1 1 calc R . . . .
C67 C 0.74872(18) 0.17756(17) 0.17911(16) 0.0218(5) Uani 1 1 d . . . . .
H67 H 0.813863 0.175801 0.224874 0.026 Uiso 1 1 calc R . . . .
C75 C 0.66521(18) 0.02405(17) 0.17735(17) 0.0228(5) Uani 1 1 d . . . . .
H75A H 0.624318 -0.022426 0.111461 0.027 Uiso 1 1 calc R . . . .
H75B H 0.735779 0.018990 0.196847 0.027 Uiso 1 1 calc R . . . .
C48 C 0.20131(18) 0.41101(17) 0.85030(17) 0.0244(5) Uani 1 1 d . . . . .
H48 H 0.202933 0.466125 0.899466 0.029 Uiso 1 1 calc R . . . .
C44 C 0.14512(17) 0.24184(17) 0.75535(15) 0.0194(4) Uani 1 1 d . . . . .
C66 C 0.66177(17) 0.12836(16) 0.18970(15) 0.0190(4) Uani 1 1 d . . . . .
H66 H 0.597054 0.123054 0.138404 0.023 Uiso 1 1 calc R . . . .
C59 C 0.36896(18) 0.29024(16) 0.52292(17) 0.0217(5) Uani 1 1 d . . . . .
H59A H 0.424033 0.326569 0.586797 0.026 Uiso 1 1 calc R . . . .
H59B H 0.318555 0.327755 0.513332 0.026 Uiso 1 1 calc R . . . .
C77 C 0.59919(17) 0.25542(16) 0.29292(16) 0.0195(4) Uani 1 1 d . . . . .
H77A H 0.536650 0.236798 0.235037 0.023 Uiso 1 1 calc R . . . .
H77B H 0.644494 0.313949 0.303439 0.023 Uiso 1 1 calc R . . . .
C80 C 0.58647(18) 0.26828(17) 0.54872(16) 0.0229(5) Uani 1 1 d . . . . .
H80A H 0.638754 0.234426 0.546316 0.034 Uiso 1 1 calc GR . . . .
H80B H 0.573153 0.271173 0.601001 0.034 Uiso 1 1 calc GR . . . .
H80C H 0.609806 0.333705 0.556918 0.034 Uiso 1 1 calc GR . . . .
C47 C 0.25481(18) 0.42094(18) 0.80104(17) 0.0254(5) Uani 1 1 d . . . . .
H47 H 0.292536 0.483259 0.817764 0.030 Uiso 1 1 calc R . . . .
C62 C 0.47889(18) 0.01520(16) 0.33103(16) 0.0206(5) Uani 1 1 d . . . . .
H62A H 0.422867 -0.007622 0.267983 0.025 Uiso 1 1 calc R . . . .
H62B H 0.513090 -0.036622 0.331834 0.025 Uiso 1 1 calc R . . . .
C58 C 0.41198(18) 0.27595(16) 0.45264(16) 0.0199(4) Uani 1 1 d . . . . .
H58A H 0.445811 0.339892 0.462612 0.024 Uiso 1 1 calc R . . . .
H58B H 0.355073 0.245347 0.389374 0.024 Uiso 1 1 calc R . . . .
C51 C -0.0130(2) -0.00665(19) 0.67960(19) 0.0292(5) Uani 1 1 d . . . . .
H51 H -0.056279 -0.042059 0.692961 0.035 Uiso 1 1 calc R . . . .
C50 C 0.02943(19) 0.09095(18) 0.73469(17) 0.0249(5) Uani 1 1 d . . . . .
H50 H 0.015441 0.123163 0.785668 0.030 Uiso 1 1 calc R . . . .
C43 C 0.09281(17) 0.14094(17) 0.71412(16) 0.0197(4) Uani 1 1 d . . . . .
C72 C 0.9376(2) 0.1922(2) -0.0458(2) 0.0377(6) Uani 1 1 d . . . . .
H72A H 0.880427 0.195956 -0.095914 0.057 Uiso 1 1 calc GR . . . .
H72B H 0.998080 0.199474 -0.056041 0.057 Uiso 1 1 calc GR . . . .
H72C H 0.950201 0.243727 0.013877 0.057 Uiso 1 1 calc GR . . . .
C71 C 0.9133(2) 0.0964(2) -0.0448(2) 0.0350(6) Uani 1 1 d . . . . .
H71 H 0.971865 0.095688 0.008279 0.042 Uiso 1 1 calc R . . . .
C74 C 0.7535(2) 0.28238(19) 0.1979(2) 0.0317(6) Uani 1 1 d . . . . .
H74A H 0.688300 0.286477 0.157168 0.048 Uiso 1 1 calc GR . . . .
H74B H 0.807008 0.308102 0.185660 0.048 Uiso 1 1 calc GR . . . .
H74C H 0.768103 0.319900 0.262887 0.048 Uiso 1 1 calc GR . . . .
C69 C 0.8322(2) 0.14516(19) 0.06703(18) 0.0281(5) Uani 1 1 d . . . . .
H69A H 0.845295 0.212838 0.076218 0.034 Uiso 1 1 calc R . . . .
H69B H 0.891711 0.139216 0.114447 0.034 Uiso 1 1 calc R . . . .
C70 C 0.8198(3) 0.0803(2) -0.0292(2) 0.0405(7) Uani 1 1 d . . . . .
H70A H 0.800672 0.012502 -0.039949 0.049 Uiso 1 1 calc R . . . .
H70B H 0.763212 0.090179 -0.075952 0.049 Uiso 1 1 calc R . . . .
C73 C 0.9035(5) 0.0171(2) -0.1334(3) 0.0841(17) Uani 1 1 d . . . . .
H73A H 0.849390 0.018765 -0.187043 0.126 Uiso 1 1 calc GR . . . .
H73B H 0.887170 -0.045354 -0.132793 0.126 Uiso 1 1 calc GR . . . .
H73C H 0.967552 0.026659 -0.137566 0.126 Uiso 1 1 calc GR . . . .
C53 C 0.07111(19) -0.00477(17) 0.58307(17) 0.0247(5) Uani 1 1 d . . . . .
H53 H 0.084766 -0.037155 0.531918 0.030 Uiso 1 1 calc R . . . .
C56 C 0.44060(16) 0.12209(16) 0.45672(15) 0.0177(4) Uani 1 1 d . . . . .
C64 C 0.57837(16) 0.08718(15) 0.26979(15) 0.0174(4) Uani 1 1 d . . . . .
H64 H 0.512882 0.074705 0.215636 0.021 Uiso 1 1 calc R . . . .
C57 C 0.48841(16) 0.21404(15) 0.45732(15) 0.0168(4) Uani 1 1 d . . . . .
C65 C 0.65165(16) 0.17382(16) 0.28158(15) 0.0173(4) Uani 1 1 d . . . . .
C49 C 0.14626(18) 0.32151(17) 0.82769(16) 0.0223(5) Uani 1 1 d . . . . .
H49 H 0.109686 0.314212 0.860845 0.027 Uiso 1 1 calc R . . . .
C68 C 0.7391(2) 0.1205(2) 0.08121(17) 0.0297(6) Uani 1 1 d . . . . .
H68A H 0.722889 0.051195 0.066108 0.036 Uiso 1 1 calc R . . . .
H68B H 0.681110 0.131148 0.036352 0.036 Uiso 1 1 calc R . . . .
O5 O 0.89725(12) 0.61538(11) 0.33799(11) 0.0207(3) Uani 1 1 d . . . . .
O6 O 0.97938(14) 0.77282(12) 0.40726(12) 0.0277(4) Uani 1 1 d . . . . .
N3 N 0.98396(14) 0.66974(14) 0.27574(13) 0.0191(4) Uani 1 1 d . . . . .
C103 C 0.93034(17) 0.73304(16) 0.64772(16) 0.0188(4) Uani 1 1 d . . . . .
H103 H 0.988499 0.778763 0.662038 0.023 Uiso 1 1 calc R . . . .
C97 C 0.79441(16) 0.57995(15) 0.53213(15) 0.0164(4) Uani 1 1 d . . . . .
C81 C 0.95464(17) 0.69316(16) 0.34673(16) 0.0198(4) Uani 1 1 d . . . . .
C82 C 0.95140(17) 0.58145(16) 0.19574(15) 0.0198(4) Uani 1 1 d . . . . .
C95 C 0.93542(16) 0.64596(16) 0.49880(15) 0.0186(4) Uani 1 1 d . . . . .
H95A H 0.963225 0.589349 0.490837 0.022 Uiso 1 1 calc R . . . .
H95B H 0.991687 0.703499 0.524510 0.022 Uiso 1 1 calc R . . . .
C96 C 0.88907(16) 0.65787(16) 0.56532(15) 0.0169(4) Uani 1 1 d . . . . .
C104 C 0.75374(17) 0.69801(16) 0.75424(15) 0.0187(4) Uani 1 1 d . . . . .
H104 H 0.720491 0.744161 0.733556 0.022 Uiso 1 1 calc R . . . .
C83 C 1.00870(18) 0.58908(17) 0.14819(16) 0.0217(5) Uani 1 1 d . . . . .
C105 C 0.66708(17) 0.61910(16) 0.73734(15) 0.0181(4) Uani 1 1 d . . . . .
C93 C 0.87524(18) 0.49861(17) 0.16081(16) 0.0228(5) Uani 1 1 d . . . . .
H93 H 0.835987 0.493507 0.192386 0.027 Uiso 1 1 calc R . . . .
C99 C 0.76951(17) 0.54496(17) 0.36560(16) 0.0205(5) Uani 1 1 d . . . . .
H99A H 0.794996 0.486989 0.357094 0.025 Uiso 1 1 calc R . . . .
H99B H 0.718567 0.535948 0.304176 0.025 Uiso 1 1 calc R . . . .
C84 C 1.07778(18) 0.68445(17) 0.19977(16) 0.0227(5) Uani 1 1 d . . . . .
C98 C 0.72084(16) 0.55838(16) 0.43159(15) 0.0181(4) Uani 1 1 d . . . . .
H98A H 0.666571 0.499297 0.406122 0.022 Uiso 1 1 calc R . . . .
H98B H 0.688698 0.611854 0.433309 0.022 Uiso 1 1 calc R . . . .
C86 C 1.11136(19) 0.82884(17) 0.33757(17) 0.0244(5) Uani 1 1 d . . . . .
H86 H 1.098273 0.862144 0.388875 0.029 Uiso 1 1 calc R . . . .
C85 C 1.05979(17) 0.73376(17) 0.27649(16) 0.0205(5) Uani 1 1 d . . . . .
C100 C 0.74019(16) 0.61689(15) 0.59464(14) 0.0157(4) Uani 1 1 d . . . . .
H100 H 0.711401 0.667866 0.579714 0.019 Uiso 1 1 calc R . . . .
C115 C 0.72728(19) 0.75086(18) 0.89174(17) 0.0271(5) Uani 1 1 d . . . . .
H11A H 0.718828 0.816469 0.916628 0.032 Uiso 1 1 calc R . . . .
H11B H 0.744658 0.728348 0.941099 0.032 Uiso 1 1 calc R . . . .
C116 C 0.81154(19) 0.75122(18) 0.85966(16) 0.0246(5) Uani 1 1 d . . . . .
H11C H 0.848891 0.817726 0.879359 0.030 Uiso 1 1 calc R . . . .
H11D H 0.859946 0.717315 0.884864 0.030 Uiso 1 1 calc R . . . .
C88 C 1.2035(2) 0.8251(2) 0.2466(2) 0.0344(6) Uani 1 1 d . . . . .
H88 H 1.254189 0.857344 0.238091 0.041 Uiso 1 1 calc R . . . .
C94 C 0.85607(17) 0.63262(16) 0.40560(15) 0.0189(4) Uani 1 1 d . . . . .
H94 H 0.830027 0.690962 0.413186 0.023 Uiso 1 1 calc R . . . .
C89 C 1.1510(2) 0.7308(2) 0.18537(19) 0.0302(6) Uani 1 1 d . . . . .
H89 H 1.164461 0.697993 0.134206 0.036 Uiso 1 1 calc R . . . .
C118 C 0.65034(17) 0.53939(16) 0.57336(16) 0.0197(4) Uani 1 1 d . . . . .
H11E H 0.601499 0.514594 0.507143 0.024 Uiso 1 1 calc R . . . .
H11F H 0.675153 0.485184 0.582901 0.024 Uiso 1 1 calc R . . . .
C109 C 0.4646(2) 0.66558(18) 0.93483(17) 0.0252(5) Uani 1 1 d . . . . .
H10A H 0.483166 0.610294 0.946670 0.030 Uiso 1 1 calc R . . . .
H10B H 0.396064 0.641482 0.882194 0.030 Uiso 1 1 calc R . . . .
C111 C 0.3738(2) 0.7072(2) 1.0383(2) 0.0393(7) Uani 1 1 d . . . . .
H111 H 0.310376 0.685212 0.979328 0.047 Uiso 1 1 calc R . . . .
C90 C 0.9917(2) 0.51294(19) 0.06611(17) 0.0284(5) Uani 1 1 d . . . . .
H90 H 1.031195 0.517343 0.034570 0.034 Uiso 1 1 calc R . . . .
C114 C 0.4566(2) 0.5687(2) 0.74726(18) 0.0310(6) Uani 1 1 d . . . . .
H11G H 0.420952 0.609138 0.721201 0.047 Uiso 1 1 calc GR . . . .
H11H H 0.414796 0.536544 0.766561 0.047 Uiso 1 1 calc GR . . . .
H11I H 0.469502 0.520310 0.700127 0.047 Uiso 1 1 calc GR . . . .
C91 C 0.9166(2) 0.43093(19) 0.03120(17) 0.0309(6) Uani 1 1 d . . . . .
H91 H 0.903669 0.378480 -0.025394 0.037 Uiso 1 1 calc R . . . .
C110 C 0.4617(2) 0.73899(18) 1.02062(19) 0.0297(6) Uani 1 1 d . . . . .
H11J H 0.457740 0.799511 1.013948 0.036 Uiso 1 1 calc R . . . .
H11K H 0.525940 0.752932 1.075528 0.036 Uiso 1 1 calc R . . . .
C112 C 0.3819(3) 0.6255(2) 1.0639(2) 0.0434(7) Uani 1 1 d . . . . .
H11L H 0.387106 0.571580 1.015110 0.065 Uiso 1 1 calc GR . . . .
H11M H 0.321532 0.605270 1.070538 0.065 Uiso 1 1 calc GR . . . .
H11N H 0.442209 0.645602 1.122790 0.065 Uiso 1 1 calc GR . . . .
C113 C 0.3643(3) 0.7921(2) 1.1125(3) 0.0502(8) Uani 1 1 d . . . . .
H11O H 0.420741 0.809166 1.173171 0.075 Uiso 1 1 calc GR . . . .
H11P H 0.300181 0.774232 1.114389 0.075 Uiso 1 1 calc GR . . . .
H11Q H 0.365934 0.847242 1.097490 0.075 Uiso 1 1 calc GR . . . .
C101 C 0.81343(16) 0.66546(15) 0.69889(15) 0.0169(4) Uani 1 1 d . . . . .
H101 H 0.847896 0.618232 0.716279 0.020 Uiso 1 1 calc R . . . .
C107 C 0.55717(18) 0.63134(17) 0.83137(15) 0.0205(5) Uani 1 1 d . . . . .
H107 H 0.591579 0.588588 0.856996 0.025 Uiso 1 1 calc R . . . .
C102 C 0.89296(17) 0.75173(16) 0.71980(16) 0.0206(5) Uani 1 1 d . . . . .
H10C H 0.863461 0.807142 0.724792 0.025 Uiso 1 1 calc R . . . .
H10D H 0.951048 0.769454 0.780597 0.025 Uiso 1 1 calc R . . . .
C120 C 0.82494(17) 0.48827(16) 0.53408(16) 0.0209(4) Uani 1 1 d . . . . .
H12A H 0.871115 0.475183 0.505441 0.031 Uiso 1 1 calc GR . . . .
H12B H 0.764305 0.433886 0.499470 0.031 Uiso 1 1 calc GR . . . .
H12C H 0.858851 0.497349 0.598567 0.031 Uiso 1 1 calc GR . . . .
C92 C 0.8589(2) 0.42357(19) 0.07780(17) 0.0281(5) Uani 1 1 d . . . . .
H92 H 0.807404 0.366066 0.052197 0.034 Uiso 1 1 calc R . . . .
C106 C 0.62827(18) 0.68162(16) 0.80540(16) 0.0201(4) Uani 1 1 d . . . . .
H106 H 0.591735 0.721609 0.777001 0.024 Uiso 1 1 calc R . . . .
C87 C 1.1827(2) 0.87343(18) 0.32089(19) 0.0292(5) Uani 1 1 d . . . . .
H87 H 1.218626 0.938915 0.361296 0.035 Uiso 1 1 calc R . . . .
C119 C 0.70505(19) 0.54123(17) 0.76510(17) 0.0232(5) Uani 1 1 d . . . . .
H11R H 0.746024 0.514994 0.733705 0.035 Uiso 1 1 calc GR . . . .
H11S H 0.647070 0.489608 0.746862 0.035 Uiso 1 1 calc GR . . . .
H11T H 0.746355 0.569265 0.832512 0.035 Uiso 1 1 calc GR . . . .
C117 C 0.59506(17) 0.57511(17) 0.63323(15) 0.0206(5) Uani 1 1 d . . . . .
H11U H 0.540778 0.520660 0.618054 0.025 Uiso 1 1 calc R . . . .
H11V H 0.562999 0.623981 0.618451 0.025 Uiso 1 1 calc R . . . .
C108 C 0.5391(2) 0.70627(17) 0.90781(17) 0.0245(5) Uani 1 1 d . . . . .
H10E H 0.604732 0.740166 0.963812 0.029 Uiso 1 1 calc R . . . .
H10F H 0.514052 0.754488 0.886466 0.029 Uiso 1 1 calc R . . . .
O7 O 0.6894(2) 0.8236(2) 0.4070(2) 0.0266(6) Uani 0.7219(18) 1 d . . P A 1
O8 O 0.6013(2) 0.67729(18) 0.28963(19) 0.0345(6) Uani 0.7219(18) 1 d . . P A 1
N4 N 0.7225(2) 0.7736(2) 0.2841(3) 0.0248(7) Uani 0.7219(18) 1 d . U P A 1
C145 C 0.37917(17) 0.91725(17) 0.76127(17) 0.0237(5) Uani 1 1 d . . . . .
C137 C 0.54556(18) 0.88599(18) 0.58971(18) 0.0244(5) Uani 1 1 d . . . . .
C144 C 0.33256(18) 0.83730(18) 0.66129(18) 0.0259(5) Uani 1 1 d . . . . .
H144 H 0.349080 0.778011 0.666721 0.031 Uiso 1 1 calc R . . . .
C158 C 0.54415(19) 0.9342(2) 0.74856(18) 0.0293(5) Uani 1 1 d . . . . .
H15A H 0.613946 0.928274 0.775952 0.035 Uiso 1 1 calc R . . . .
H15B H 0.549162 1.000531 0.754117 0.035 Uiso 1 1 calc R . . . .
C143 C 0.3849(2) 0.77739(19) 0.44831(18) 0.0295(5) Uani 1 1 d . . . . .
H143 H 0.351281 0.740405 0.382845 0.035 Uiso 1 1 calc R . . . .
C136 C 0.4800(2) 0.82797(18) 0.48535(18) 0.0264(5) Uani 1 1 d . . . . .
C147 C 0.31066(19) 0.95219(19) 0.88883(18) 0.0280(5) Uani 1 1 d . . . . .
H147 H 0.282923 1.004083 0.874965 0.034 Uiso 1 1 calc R . . . .
C154 C 0.4158(2) 1.0002(2) 0.9708(2) 0.0368(6) Uani 1 1 d . . . . .
H15C H 0.446741 0.950764 0.983897 0.055 Uiso 1 1 calc GR . . . .
H15D H 0.409980 1.043333 1.025590 0.055 Uiso 1 1 calc GR . . . .
H15E H 0.458132 1.037181 0.955443 0.055 Uiso 1 1 calc GR . . . .
C155 C 0.20497(19) 0.8369(2) 0.71627(19) 0.0314(6) Uani 1 1 d . . . . .
H15F H 0.171810 0.775535 0.711634 0.038 Uiso 1 1 calc R . . . .
H15G H 0.162122 0.881678 0.724055 0.038 Uiso 1 1 calc R . . . .
C160 C 0.5701(2) 0.99414(19) 0.6138(2) 0.0302(5) Uani 1 1 d . . . . .
H16A H 0.589089 1.004151 0.568510 0.045 Uiso 1 1 calc GR . . . .
H16B H 0.626366 1.029582 0.676170 0.045 Uiso 1 1 calc GR . . . .
H16C H 0.510374 1.017433 0.612141 0.045 Uiso 1 1 calc GR . . . .
C157 C 0.49103(18) 0.9193(2) 0.80558(18) 0.0278(5) Uani 1 1 d . . . . .
H15H H 0.496570 0.858016 0.810146 0.033 Uiso 1 1 calc R . . . .
H15I H 0.525174 0.972095 0.869258 0.033 Uiso 1 1 calc R . . . .
C146 C 0.31206(18) 0.88097(18) 0.80037(18) 0.0260(5) Uani 1 1 d . . . . .
H146 H 0.335283 0.826846 0.813046 0.031 Uiso 1 1 calc R . . . .
C141 C 0.37756(18) 0.85489(17) 0.60049(17) 0.0236(5) Uani 1 1 d . . . . .
H141 H 0.367703 0.916772 0.597489 0.028 Uiso 1 1 calc R . . . .
C159 C 0.3658(2) 1.01516(18) 0.76341(19) 0.0294(5) Uani 1 1 d . . . . .
H15J H 0.399683 1.033380 0.730462 0.044 Uiso 1 1 calc GR . . . .
H15K H 0.395585 1.063894 0.828005 0.044 Uiso 1 1 calc GR . . . .
H15L H 0.293485 1.010633 0.733111 0.044 Uiso 1 1 calc GR . . . .
C151 C 0.1226(2) 0.9990(2) 1.09089(18) 0.0315(6) Uani 1 1 d . . . . .
H151 H 0.101430 1.048950 1.069389 0.038 Uiso 1 1 calc R . . . .
C124 C 0.7840(2) 0.74764(15) 0.17694(17) 0.0287(11) Uani 0.7219(18) 1 d . U P A
1
C129 C 0.79272(19) 0.69533(18) 0.09655(18) 0.0311(8) Uani 0.7219(18) 1 d G U P
A 1
H129 H 0.840071 0.723450 0.081885 0.037 Uiso 0.7219(18) 1 calc R . P A 1
C128 C 0.7321(2) 0.60188(17) 0.03762(14) 0.0345(8) Uani 0.7219(18) 1 d G U P A
1
H128 H 0.738064 0.566136 -0.017325 0.041 Uiso 0.7219(18) 1 calc R . P A 1
C127 C 0.6628(2) 0.56074(15) 0.05908(18) 0.0344(10) Uani 0.7219(18) 1 d G U P A
1
H127 H 0.621421 0.496874 0.018800 0.041 Uiso 0.7219(18) 1 calc R . P A 1
C126 C 0.6541(2) 0.61304(18) 0.13947(19) 0.0326(11) Uani 0.7219(18) 1 d G U P A
1
H126 H 0.606784 0.584924 0.154136 0.039 Uiso 0.7219(18) 1 calc R . P A 1
C125 C 0.7147(2) 0.70649(17) 0.19840(15) 0.0242(7) Uani 0.7219(18) 1 d G U P A
1
C152 C 0.0344(2) 0.9508(3) 1.0998(2) 0.0437(7) Uani 1 1 d . . . . .
H15M H -0.026408 0.924538 1.040221 0.066 Uiso 1 1 calc GR . . . .
H15N H 0.021827 0.998313 1.147761 0.066 Uiso 1 1 calc GR . . . .
H15O H 0.051319 0.898656 1.116989 0.066 Uiso 1 1 calc GR . . . .
C122 C 0.79626(17) 0.85759(15) 0.31378(16) 0.0238(7) Uani 0.7219(18) 1 d D U P
A 1
C133 C 0.83452(18) 0.94462(17) 0.39274(15) 0.0263(7) Uani 0.7219(18) 1 d G U P
A 1
H133 H 0.809933 0.954376 0.437963 0.032 Uiso 0.7219(18) 1 calc R . P A 1
C132 C 0.9088(2) 1.01738(14) 0.40554(16) 0.0302(9) Uani 0.7219(18) 1 d G U P A
1
H132 H 0.934903 1.076865 0.459506 0.036 Uiso 0.7219(18) 1 calc R . P A 1
C131 C 0.94473(19) 1.00311(18) 0.3394(2) 0.0324(8) Uani 0.7219(18) 1 d G U P A
1
H131 H 0.995466 1.052841 0.348120 0.039 Uiso 0.7219(18) 1 calc R . P A 1
C130 C 0.9065(2) 0.9161(2) 0.26041(18) 0.0314(10) Uani 0.7219(18) 1 d DG U P A
1
H130 H 0.931059 0.906328 0.215192 0.038 Uiso 0.7219(18) 1 calc R . P A 1
C123 C 0.8322(2) 0.84332(16) 0.24761(16) 0.0222(4) Uani 0.7219(18) 1 d DG U P A
1
C121 C 0.6639(3) 0.7515(2) 0.3242(2) 0.0245(7) Uani 0.7219(18) 1 d . . P A 1
C135 C 0.5319(2) 0.8304(2) 0.42505(19) 0.0296(5) Uani 1 1 d . . . . .
H13A H 0.486408 0.785496 0.359530 0.035 Uiso 1 1 calc R . . . .
H13B H 0.545835 0.895913 0.428877 0.035 Uiso 1 1 calc R . . . .
C140 C 0.49179(18) 0.86374(17) 0.64486(17) 0.0231(5) Uani 1 1 d . . . . .
H140 H 0.498301 0.799011 0.641663 0.028 Uiso 1 1 calc R . . . .
C156 C 0.21875(19) 0.8196(2) 0.62825(19) 0.0322(6) Uani 1 1 d . . . . .
H15P H 0.182773 0.752907 0.580037 0.039 Uiso 1 1 calc R . . . .
H15Q H 0.193122 0.864834 0.602591 0.039 Uiso 1 1 calc R . . . .
C149 C 0.2217(2) 0.9735(2) 0.9946(2) 0.0390(7) Uani 1 1 d . . . . .
H14A H 0.287128 1.005547 1.051058 0.047 Uiso 1 1 calc R . . . .
H14B H 0.196595 1.023867 0.976938 0.047 Uiso 1 1 calc R . . . .
C134 C 0.6303(2) 0.8023(2) 0.45564(19) 0.0317(6) Uani 1 1 d . . . . .
H134 H 0.616169 0.732413 0.441059 0.038 Uiso 0.7219(18) 1 calc R . P A 1
H13C H 0.608059 0.737889 0.452904 0.038 Uiso 0.2781(18) 1 calc R . P A 2
C142 C 0.32652(19) 0.77431(19) 0.50223(18) 0.0289(5) Uani 1 1 d . . . . .
H14C H 0.319650 0.711594 0.505271 0.035 Uiso 1 1 calc R . . . .
H14D H 0.257681 0.779582 0.469357 0.035 Uiso 1 1 calc R . . . .
C148 C 0.2397(2) 0.9036(2) 0.9162(2) 0.0321(6) Uani 1 1 d . . . . .
H14E H 0.173660 0.868520 0.860924 0.038 Uiso 1 1 calc R . . . .
H14F H 0.268973 0.855729 0.935553 0.038 Uiso 1 1 calc R . . . .
C138 C 0.6441(2) 0.8540(2) 0.61416(19) 0.0303(6) Uani 1 1 d . . . . .
H13D H 0.690026 0.893903 0.680800 0.036 Uiso 1 1 calc R . . . .
H13E H 0.627762 0.786429 0.604776 0.036 Uiso 1 1 calc R . . . .
C150 C 0.1465(2) 0.9268(2) 1.01787(19) 0.0335(6) Uani 1 1 d . . . . .
H15R H 0.174249 0.880543 1.040870 0.040 Uiso 1 1 calc R . . . .
H15S H 0.082740 0.890225 0.960348 0.040 Uiso 1 1 calc R . . . .
C139 C 0.6999(2) 0.8615(2) 0.5571(2) 0.0338(6) Uani 1 1 d . . . . .
H13F H 0.721673 0.929450 0.569476 0.041 Uiso 1 1 calc R . . . .
H13G H 0.760874 0.837729 0.574865 0.041 Uiso 1 1 calc R . . . .
C153 C 0.2138(2) 1.0503(2) 1.1855(2) 0.0375(6) Uani 1 1 d . . . . .
H15T H 0.195155 1.096898 1.229063 0.056 Uiso 1 1 calc GR . . . .
H15U H 0.268859 1.083851 1.180012 0.056 Uiso 1 1 calc GR . . . .
H15V H 0.236167 1.003048 1.208590 0.056 Uiso 1 1 calc GR . . . .
O7A O 0.6665(6) 0.7803(5) 0.3886(6) 0.0266(6) Uani 0.2781(18) 1 d . . P A 2
C1A C 0.7129(7) 0.8588(7) 0.3901(7) 0.0245(7) Uani 0.2781(18) 1 d . . P A 2
O8A O 0.7224(5) 0.9397(5) 0.4384(5) 0.0345(6) Uani 0.2781(18) 1 d . . P A 2
N4A N 0.7512(6) 0.8343(6) 0.3236(6) 0.0248(7) Uani 0.2781(18) 1 d . . P A 2
C1B C 0.8209(8) 0.8996(7) 0.3217(7) 0.0238(7) Uani 0.2781(18) 1 d D . P A 2
C1C C 0.9406(8) 1.0433(8) 0.3693(8) 0.0302(9) Uani 0.2781(18) 1 d . . P A 2
H1C H 0.977083 1.108247 0.411638 0.036 Uiso 0.2781(18) 1 calc R . P A 2
C1D C 0.8753(9) 0.9960(9) 0.3873(8) 0.0263(7) Uani 0.2781(18) 1 d . . P A 2
H1D H 0.866167 1.026035 0.441619 0.032 Uiso 0.2781(18) 1 calc R . P A 2
C1E C 0.9115(10) 0.9108(10) 0.2323(10) 0.0314(10) Uani 0.2781(18) 1 d D . P A 2
H1E H 0.925876 0.881650 0.180934 0.038 Uiso 0.2781(18) 1 calc R . P A 2
C1F C 0.9563(8) 1.0001(7) 0.2907(8) 0.0324(8) Uani 0.2781(18) 1 d . . P A 2
H1F H 1.000910 1.037095 0.279782 0.039 Uiso 0.2781(18) 1 calc R . P A 2
C1G C 0.7732(11) 0.7590(10) 0.1909(10) 0.0287(11) Uani 0.2781(18) 1 d . . P A 2
C1H C 0.7220(8) 0.7475(9) 0.2482(9) 0.0242(7) Uani 0.2781(18) 1 d . . P A 2
C1I C 0.7597(9) 0.6832(8) 0.1147(7) 0.0311(8) Uani 0.2781(18) 1 d . . P A 2
H1I H 0.799008 0.688867 0.083377 0.037 Uiso 0.2781(18) 1 calc R . P A 2
C1J C 0.6883(10) 0.5943(9) 0.0792(8) 0.0345(8) Uani 0.2781(18) 1 d . . P A 2
H1J H 0.674444 0.541999 0.022159 0.041 Uiso 0.2781(18) 1 calc R . P A 2
C1K C 0.6394(12) 0.5887(11) 0.1337(10) 0.0344(10) Uani 0.2781(18) 1 d . . P A 2
H1K H 0.591319 0.529794 0.111144 0.041 Uiso 0.2781(18) 1 calc R . P A 2
C1L C 0.6544(8) 0.6585(7) 0.2139(7) 0.0326(11) Uani 0.2781(18) 1 d . . P A 2
H1L H 0.619764 0.648085 0.247515 0.039 Uiso 0.2781(18) 1 calc R . P A 2
C1M C 0.8428(8) 0.8587(7) 0.2456(7) 0.0222(4) Uani 0.2781(18) 1 d D . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C1 1.336(3) . ?
O1 C14 1.464(3) . ?
O2 C1 1.199(3) . ?
N1 C2 1.414(3) . ?
N1 C1 1.392(3) . ?
N1 C5 1.414(3) . ?
C27 C26 1.536(3) . ?
C27 C28 1.541(3) . ?
C27 C34 1.528(3) . ?
C22 C23 1.501(3) . ?
C22 C21 1.526(3) . ?
C24 C36 1.524(3) . ?
C24 C25 1.541(3) . ?
C24 C21 1.524(3) . ?
C23 C16 1.326(3) . ?
C2 C3 1.406(3) . ?
C2 C13 1.386(4) . ?
C26 C35 1.559(3) . ?
C26 C25 1.558(3) . ?
C28 C29 1.529(3) . ?
C29 C30 1.522(3) . ?
C20 C38 1.537(3) . ?
C20 C17 1.559(3) . ?
C20 C21 1.538(3) . ?
C9 C4 1.394(3) . ?
C9 C8 1.382(4) . ?
C4 C5 1.397(3) . ?
C4 C3 1.453(4) . ?
C32 C31 1.517(4) . ?
C16 C15 1.515(3) . ?
C16 C17 1.522(3) . ?
C38 C37 1.529(3) . ?
C35 C36 1.547(3) . ?
C40 C17 1.540(3) . ?
C14 C15 1.516(3) . ?
C14 C19 1.510(3) . ?
C5 C6 1.391(4) . ?
C3 C10 1.388(4) . ?
C31 C33 1.525(4) . ?
C31 C30 1.538(3) . ?
C12 C11 1.393(4) . ?
C12 C13 1.386(4) . ?
C19 C18 1.532(3) . ?
C11 C10 1.378(4) . ?
C37 C25 1.535(3) . ?
C17 C18 1.540(3) . ?
C25 C39 1.535(3) . ?
C6 C7 1.389(4) . ?
C7 C8 1.390(4) . ?
O4 C41 1.199(3) . ?
O3 C54 1.465(3) . ?
O3 C41 1.340(3) . ?
N2 C42 1.421(3) . ?
N2 C45 1.416(3) . ?
N2 C41 1.386(3) . ?
C61 C60 1.538(3) . ?
C61 C62 1.526(3) . ?
C61 C64 1.522(3) . ?
C42 C43 1.401(3) . ?
C42 C53 1.390(3) . ?
C60 C78 1.533(3) . ?
C60 C57 1.560(3) . ?
C76 C75 1.538(3) . ?
C76 C64 1.524(3) . ?
C54 C55 1.518(3) . ?
C54 C59 1.514(3) . ?
C79 C65 1.536(3) . ?
C46 C45 1.392(3) . ?
C46 C47 1.380(3) . ?
C45 C44 1.408(3) . ?
C78 C77 1.537(3) . ?
C55 C56 1.515(3) . ?
C52 C51 1.394(4) . ?
C52 C53 1.390(4) . ?
C63 C62 1.495(3) . ?
C63 C56 1.332(3) . ?
C67 C66 1.539(3) . ?
C67 C74 1.525(4) . ?
C67 C68 1.536(3) . ?
C75 C66 1.560(3) . ?
C48 C47 1.398(3) . ?
C48 C49 1.377(3) . ?
C44 C43 1.449(3) . ?
C44 C49 1.393(3) . ?
C66 C65 1.554(3) . ?
C59 C58 1.529(3) . ?
C77 C65 1.536(3) . ?
C80 C57 1.542(3) . ?
C58 C57 1.548(3) . ?
C51 C50 1.382(4) . ?
C50 C43 1.386(3) . ?
C72 C71 1.503(4) . ?
C71 C70 1.522(4) . ?
C71 C73 1.516(4) . ?
C69 C70 1.523(3) . ?
C69 C68 1.527(3) . ?
C56 C57 1.525(3) . ?
C64 C65 1.544(3) . ?
O5 C81 1.333(3) . ?
O5 C94 1.464(3) . ?
O6 C81 1.198(3) . ?
N3 C81 1.388(3) . ?
N3 C82 1.417(3) . ?
N3 C85 1.420(3) . ?
C103 C96 1.325(3) . ?
C103 C102 1.491(3) . ?
C97 C96 1.525(3) . ?
C97 C98 1.546(3) . ?
C97 C100 1.557(3) . ?
C97 C120 1.538(3) . ?
C82 C83 1.408(3) . ?
C82 C93 1.391(3) . ?
C95 C96 1.512(3) . ?
C95 C94 1.515(3) . ?
C104 C105 1.546(3) . ?
C104 C116 1.523(3) . ?
C104 C101 1.522(3) . ?
C83 C84 1.447(3) . ?
C83 C90 1.385(3) . ?
C105 C106 1.559(3) . ?
C105 C119 1.531(3) . ?
C105 C117 1.534(3) . ?
C93 C92 1.391(3) . ?
C99 C98 1.527(3) . ?
C99 C94 1.513(3) . ?
C84 C85 1.405(3) . ?
C84 C89 1.393(4) . ?
C86 C85 1.384(3) . ?
C86 C87 1.384(3) . ?
C100 C118 1.536(3) . ?
C100 C101 1.538(3) . ?
C115 C116 1.544(3) . ?
C115 C106 1.553(3) . ?
C88 C89 1.378(4) . ?
C88 C87 1.392(4) . ?
C118 C117 1.533(3) . ?
C109 C110 1.522(3) . ?
C109 C108 1.518(3) . ?
C111 C110 1.523(4) . ?
C111 C112 1.486(5) . ?
C111 C113 1.527(4) . ?
C90 C91 1.374(4) . ?
C114 C107 1.529(3) . ?
C91 C92 1.398(4) . ?
C101 C102 1.529(3) . ?
C107 C106 1.540(3) . ?
C107 C108 1.539(3) . ?
O7 C121 1.335(5) . ?
O7 C134 1.509(4) . ?
O8 C121 1.192(4) . ?
N4 C125 1.417(4) . ?
N4 C122 1.405(4) . ?
N4 C121 1.386(5) . ?
C145 C144 1.540(4) . ?
C145 C157 1.531(3) . ?
C145 C146 1.561(3) . ?
C145 C159 1.537(3) . ?
C137 C136 1.527(4) . ?
C137 C160 1.542(3) . ?
C137 C140 1.555(3) . ?
C137 C138 1.541(3) . ?
C144 C141 1.523(3) . ?
C144 C156 1.521(3) . ?
C158 C157 1.534(3) . ?
C158 C140 1.538(4) . ?
C143 C136 1.325(4) . ?
C143 C142 1.498(4) . ?
C136 C135 1.517(4) . ?
C147 C154 1.527(4) . ?
C147 C146 1.532(4) . ?
C147 C148 1.543(4) . ?
C155 C146 1.557(4) . ?
C155 C156 1.538(4) . ?
C141 C140 1.539(3) . ?
C141 C142 1.523(3) . ?
C151 C152 1.529(4) . ?
C151 C150 1.532(4) . ?
C151 C153 1.520(4) . ?
C124 C129 1.3900 . ?
C124 C125 1.3900 . ?
C124 C123 1.422(3) . ?
C129 C128 1.3900 . ?
C128 C127 1.3900 . ?
C127 C126 1.3900 . ?
C126 C125 1.3900 . ?
C122 C133 1.3900 . ?
C122 C123 1.3900 . ?
C133 C132 1.3900 . ?
C132 C131 1.3900 . ?
C131 C130 1.3900 . ?
C130 C123 1.3900 . ?
C135 C134 1.515(4) . ?
C149 C148 1.527(4) . ?
C149 C150 1.524(4) . ?
C134 C139 1.502(4) . ?
C134 O7A 1.398(9) . ?
C138 C139 1.531(4) . ?
O7A C1A 1.327(11) . ?
C1A O8A 1.185(11) . ?
C1A N4A 1.412(14) . ?
N4A C1B 1.394(12) . ?
N4A C1H 1.371(15) . ?
C1B C1D 1.420(16) . ?
C1B C1M 1.409(10) . ?
C1C C1D 1.353(16) . ?
C1C C1F 1.394(15) . ?
C1E C1F 1.296(18) . ?
C1E C1M 1.378(10) . ?
C1G C1H 1.50(2) . ?
C1G C1I 1.334(18) . ?
C1G C1M 1.498(16) . ?
C1H C1L 1.398(16) . ?
C1I C1J 1.418(18) . ?
C1J C1K 1.407(19) . ?
C1K C1L 1.330(17) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 O1 C14 115.28(18) . . ?
C1 N1 C2 128.8(2) . . ?
C1 N1 C5 122.6(2) . . ?
C5 N1 C2 108.37(19) . . ?
C26 C27 C28 110.58(19) . . ?
C34 C27 C26 112.41(18) . . ?
C34 C27 C28 109.40(19) . . ?
C23 C22 C21 113.53(19) . . ?
C36 C24 C25 104.33(18) . . ?
C21 C24 C36 118.4(2) . . ?
C21 C24 C25 115.73(18) . . ?
C16 C23 C22 125.3(2) . . ?
C3 C2 N1 108.1(2) . . ?
C13 C2 N1 130.9(2) . . ?
C13 C2 C3 121.0(2) . . ?
C27 C26 C35 112.67(18) . . ?
C27 C26 C25 118.96(19) . . ?
C25 C26 C35 103.16(18) . . ?
C29 C28 C27 113.5(2) . . ?
C30 C29 C28 112.5(2) . . ?
C38 C20 C17 113.76(18) . . ?
C38 C20 C21 112.17(18) . . ?
C21 C20 C17 111.69(19) . . ?
O1 C1 N1 110.4(2) . . ?
O2 C1 O1 125.9(2) . . ?
O2 C1 N1 123.6(2) . . ?
C8 C9 C4 118.5(2) . . ?
C9 C4 C5 120.1(2) . . ?
C9 C4 C3 132.5(2) . . ?
C5 C4 C3 107.3(2) . . ?
C23 C16 C15 120.3(2) . . ?
C23 C16 C17 122.4(2) . . ?
C15 C16 C17 117.19(19) . . ?
C37 C38 C20 113.10(19) . . ?
C36 C35 C26 107.07(18) . . ?
O1 C14 C15 105.27(19) . . ?
O1 C14 C19 111.85(18) . . ?
C19 C14 C15 110.6(2) . . ?
C4 C5 N1 108.6(2) . . ?
C6 C5 N1 129.6(2) . . ?
C6 C5 C4 121.8(2) . . ?
C2 C3 C4 107.5(2) . . ?
C10 C3 C2 120.4(2) . . ?
C10 C3 C4 132.1(2) . . ?
C32 C31 C33 109.8(2) . . ?
C32 C31 C30 112.6(2) . . ?
C33 C31 C30 110.2(2) . . ?
C16 C15 C14 112.0(2) . . ?
C13 C12 C11 121.8(3) . . ?
C14 C19 C18 108.65(19) . . ?
C10 C11 C12 120.4(2) . . ?
C38 C37 C25 111.4(2) . . ?
C24 C36 C35 103.16(19) . . ?
C16 C17 C20 109.06(18) . . ?
C16 C17 C40 108.7(2) . . ?
C16 C17 C18 109.67(18) . . ?
C40 C17 C20 111.53(19) . . ?
C18 C17 C20 108.5(2) . . ?
C18 C17 C40 109.3(2) . . ?
C24 C25 C26 99.52(17) . . ?
C37 C25 C24 106.86(18) . . ?
C37 C25 C26 116.8(2) . . ?
C37 C25 C39 110.63(19) . . ?
C39 C25 C24 112.4(2) . . ?
C39 C25 C26 110.14(18) . . ?
C12 C13 C2 117.6(2) . . ?
C22 C21 C20 109.91(18) . . ?
C24 C21 C22 109.85(18) . . ?
C24 C21 C20 109.65(19) . . ?
C7 C6 C5 117.0(2) . . ?
C6 C7 C8 121.8(3) . . ?
C29 C30 C31 114.1(2) . . ?
C9 C8 C7 120.8(2) . . ?
C19 C18 C17 114.3(2) . . ?
C11 C10 C3 118.8(3) . . ?
C41 O3 C54 115.02(18) . . ?
C45 N2 C42 108.05(18) . . ?
C41 N2 C42 122.80(19) . . ?
C41 N2 C45 129.0(2) . . ?
C62 C61 C60 109.33(17) . . ?
C64 C61 C60 109.89(17) . . ?
C64 C61 C62 110.31(18) . . ?
C43 C42 N2 108.6(2) . . ?
C53 C42 N2 130.2(2) . . ?
C53 C42 C43 121.2(2) . . ?
C61 C60 C57 111.68(17) . . ?
C78 C60 C61 111.90(17) . . ?
C78 C60 C57 113.39(17) . . ?
C64 C76 C75 103.70(18) . . ?
O3 C54 C55 110.90(18) . . ?
O3 C54 C59 106.69(18) . . ?
C59 C54 C55 110.48(19) . . ?
C47 C46 C45 117.8(2) . . ?
C46 C45 N2 131.3(2) . . ?
C46 C45 C44 120.5(2) . . ?
C44 C45 N2 108.18(19) . . ?
O4 C41 O3 125.1(2) . . ?
O4 C41 N2 123.7(2) . . ?
O3 C41 N2 111.21(19) . . ?
C60 C78 C77 114.49(18) . . ?
C56 C55 C54 110.28(18) . . ?
C53 C52 C51 121.8(2) . . ?
C56 C63 C62 124.3(2) . . ?
C74 C67 C66 113.5(2) . . ?
C74 C67 C68 110.0(2) . . ?
C68 C67 C66 109.45(19) . . ?
C76 C75 C66 107.12(18) . . ?
C49 C48 C47 120.1(2) . . ?
C45 C44 C43 107.8(2) . . ?
C49 C44 C45 120.6(2) . . ?
C49 C44 C43 131.6(2) . . ?
C67 C66 C75 111.47(18) . . ?
C67 C66 C65 119.90(18) . . ?
C65 C66 C75 103.48(17) . . ?
C54 C59 C58 109.51(18) . . ?
C65 C77 C78 111.45(18) . . ?
C46 C47 C48 122.2(2) . . ?
C63 C62 C61 112.39(19) . . ?
C59 C58 C57 114.90(18) . . ?
C50 C51 C52 120.4(2) . . ?
C51 C50 C43 118.7(2) . . ?
C42 C43 C44 107.3(2) . . ?
C50 C43 C42 120.6(2) . . ?
C50 C43 C44 132.1(2) . . ?
C72 C71 C70 112.3(2) . . ?
C72 C71 C73 109.6(2) . . ?
C73 C71 C70 112.1(3) . . ?
C70 C69 C68 112.6(2) . . ?
C71 C70 C69 114.9(2) . . ?
C42 C53 C52 117.4(2) . . ?
C55 C56 C57 116.46(19) . . ?
C63 C56 C55 120.3(2) . . ?
C63 C56 C57 123.2(2) . . ?
C61 C64 C76 117.85(18) . . ?
C61 C64 C65 114.90(18) . . ?
C76 C64 C65 104.47(17) . . ?
C80 C57 C60 111.70(18) . . ?
C80 C57 C58 109.92(19) . . ?
C58 C57 C60 108.28(17) . . ?
C56 C57 C60 110.74(17) . . ?
C56 C57 C80 108.47(18) . . ?
C56 C57 C58 107.66(17) . . ?
C79 C65 C66 110.24(18) . . ?
C79 C65 C64 112.09(18) . . ?
C77 C65 C79 111.10(18) . . ?
C77 C65 C66 116.95(18) . . ?
C77 C65 C64 106.01(17) . . ?
C64 C65 C66 99.87(17) . . ?
C48 C49 C44 118.8(2) . . ?
C69 C68 C67 115.7(2) . . ?
C81 O5 C94 115.44(17) . . ?
C81 N3 C82 128.6(2) . . ?
C81 N3 C85 122.88(19) . . ?
C82 N3 C85 108.44(18) . . ?
C96 C103 C102 125.3(2) . . ?
C96 C97 C98 109.11(17) . . ?
C96 C97 C100 109.47(17) . . ?
C96 C97 C120 108.94(18) . . ?
C98 C97 C100 107.98(17) . . ?
C120 C97 C98 109.38(18) . . ?
C120 C97 C100 111.91(18) . . ?
O5 C81 N3 110.62(19) . . ?
O6 C81 O5 125.9(2) . . ?
O6 C81 N3 123.5(2) . . ?
C83 C82 N3 108.0(2) . . ?
C93 C82 N3 130.8(2) . . ?
C93 C82 C83 121.1(2) . . ?
C96 C95 C94 109.98(18) . . ?
C103 C96 C97 123.1(2) . . ?
C103 C96 C95 120.3(2) . . ?
C95 C96 C97 116.56(18) . . ?
C116 C104 C105 103.96(17) . . ?
C101 C104 C105 116.28(18) . . ?
C101 C104 C116 118.35(19) . . ?
C82 C83 C84 107.7(2) . . ?
C90 C83 C82 120.4(2) . . ?
C90 C83 C84 131.9(2) . . ?
C104 C105 C106 99.35(17) . . ?
C119 C105 C104 112.67(19) . . ?
C119 C105 C106 110.70(18) . . ?
C119 C105 C117 110.36(19) . . ?
C117 C105 C104 106.23(17) . . ?
C117 C105 C106 117.05(19) . . ?
C92 C93 C82 117.3(2) . . ?
C94 C99 C98 109.39(18) . . ?
C85 C84 C83 107.7(2) . . ?
C89 C84 C83 132.6(2) . . ?
C89 C84 C85 119.8(2) . . ?
C99 C98 C97 114.89(18) . . ?
C87 C86 C85 117.3(2) . . ?
C84 C85 N3 108.1(2) . . ?
C86 C85 N3 130.2(2) . . ?
C86 C85 C84 121.7(2) . . ?
C118 C100 C97 113.25(17) . . ?
C118 C100 C101 111.13(17) . . ?
C101 C100 C97 112.87(17) . . ?
C116 C115 C106 107.04(19) . . ?
C104 C116 C115 103.41(19) . . ?
C89 C88 C87 120.5(2) . . ?
O5 C94 C95 111.28(17) . . ?
O5 C94 C99 106.19(17) . . ?
C99 C94 C95 110.21(18) . . ?
C88 C89 C84 118.8(2) . . ?
C117 C118 C100 113.87(18) . . ?
C108 C109 C110 113.0(2) . . ?
C110 C111 C113 110.3(2) . . ?
C112 C111 C110 112.8(3) . . ?
C112 C111 C113 110.8(3) . . ?
C91 C90 C83 118.7(2) . . ?
C90 C91 C92 120.9(2) . . ?
C109 C110 C111 114.3(2) . . ?
C104 C101 C100 109.11(17) . . ?
C104 C101 C102 110.16(18) . . ?
C102 C101 C100 109.70(17) . . ?
C114 C107 C106 112.27(19) . . ?
C114 C107 C108 110.6(2) . . ?
C108 C107 C106 110.14(19) . . ?
C103 C102 C101 113.23(18) . . ?
C93 C92 C91 121.4(2) . . ?
C115 C106 C105 103.37(18) . . ?
C107 C106 C105 119.09(18) . . ?
C107 C106 C115 112.31(18) . . ?
C86 C87 C88 121.9(2) . . ?
C118 C117 C105 111.90(18) . . ?
C109 C108 C107 114.9(2) . . ?
C121 O7 C134 112.9(3) . . ?
C122 N4 C125 107.3(3) . . ?
C121 N4 C125 121.7(3) . . ?
C121 N4 C122 131.1(3) . . ?
C144 C145 C146 100.84(19) . . ?
C157 C145 C144 106.4(2) . . ?
C157 C145 C146 115.9(2) . . ?
C157 C145 C159 111.8(2) . . ?
C159 C145 C144 111.9(2) . . ?
C159 C145 C146 109.5(2) . . ?
C136 C137 C160 109.7(2) . . ?
C136 C137 C140 110.6(2) . . ?
C136 C137 C138 107.2(2) . . ?
C160 C137 C140 111.2(2) . . ?
C138 C137 C160 109.8(2) . . ?
C138 C137 C140 108.28(19) . . ?
C141 C144 C145 114.3(2) . . ?
C156 C144 C145 104.8(2) . . ?
C156 C144 C141 118.7(2) . . ?
C157 C158 C140 115.0(2) . . ?
C136 C143 C142 124.7(2) . . ?
C143 C136 C137 123.6(2) . . ?
C143 C136 C135 121.2(2) . . ?
C135 C136 C137 115.2(2) . . ?
C154 C147 C146 113.1(2) . . ?
C154 C147 C148 109.9(2) . . ?
C146 C147 C148 111.2(2) . . ?
C156 C155 C146 107.5(2) . . ?
C145 C157 C158 111.4(2) . . ?
C147 C146 C145 118.7(2) . . ?
C147 C146 C155 112.4(2) . . ?
C155 C146 C145 103.4(2) . . ?
C144 C141 C140 109.01(19) . . ?
C142 C141 C144 111.5(2) . . ?
C142 C141 C140 110.1(2) . . ?
C152 C151 C150 111.3(2) . . ?
C153 C151 C152 109.8(2) . . ?
C153 C151 C150 112.7(2) . . ?
C129 C124 C125 120.0 . . ?
C129 C124 C123 132.72(19) . . ?
C125 C124 C123 107.25(19) . . ?
C128 C129 C124 120.0 . . ?
C127 C128 C129 120.0 . . ?
C126 C127 C128 120.0 . . ?
C127 C126 C125 120.0 . . ?
C124 C125 N4 108.7(2) . . ?
C126 C125 N4 131.3(2) . . ?
C126 C125 C124 120.0 . . ?
C133 C122 N4 131.6(2) . . ?
C133 C122 C123 120.0 . . ?
C123 C122 N4 108.4(2) . . ?
C122 C133 C132 120.0 . . ?
C131 C132 C133 120.0 . . ?
C132 C131 C130 120.0 . . ?
C123 C130 C131 120.0 . . ?
C122 C123 C124 108.31(19) . . ?
C130 C123 C124 131.62(19) . . ?
C130 C123 C122 120.0 . . ?
O7 C121 N4 110.5(3) . . ?
O8 C121 O7 125.5(3) . . ?
O8 C121 N4 124.0(3) . . ?
C134 C135 C136 111.1(2) . . ?
C158 C140 C137 112.6(2) . . ?
C158 C140 C141 112.0(2) . . ?
C141 C140 C137 112.87(19) . . ?
C144 C156 C155 104.1(2) . . ?
C150 C149 C148 114.2(2) . . ?
O7 C134 C135 109.7(2) . . ?
C139 C134 O7 104.1(2) . . ?
C139 C134 C135 112.7(2) . . ?
O7A C134 C135 112.2(4) . . ?
O7A C134 C139 121.5(4) . . ?
C143 C142 C141 112.2(2) . . ?
C149 C148 C147 114.0(2) . . ?
C139 C138 C137 114.3(2) . . ?
C149 C150 C151 113.6(2) . . ?
C134 C139 C138 109.2(2) . . ?
C1A O7A C134 112.1(7) . . ?
O7A C1A N4A 110.7(8) . . ?
O8A C1A O7A 127.0(10) . . ?
O8A C1A N4A 122.3(10) . . ?
C1B N4A C1A 123.7(9) . . ?
C1H N4A C1A 126.9(9) . . ?
C1H N4A C1B 109.3(8) . . ?
N4A C1B C1D 129.4(9) . . ?
N4A C1B C1M 112.7(9) . . ?
C1M C1B C1D 117.8(9) . . ?
C1D C1C C1F 122.3(11) . . ?
C1C C1D C1B 117.3(11) . . ?
C1F C1E C1M 119.1(11) . . ?
C1E C1F C1C 121.7(10) . . ?
C1I C1G C1H 119.5(12) . . ?
C1I C1G C1M 134.2(14) . . ?
C1M C1G C1H 105.6(12) . . ?
N4A C1H C1G 107.9(10) . . ?
N4A C1H C1L 134.6(11) . . ?
C1L C1H C1G 117.5(12) . . ?
C1G C1I C1J 122.0(12) . . ?
C1K C1J C1I 115.7(11) . . ?
C1L C1K C1J 125.8(14) . . ?
C1K C1L C1H 119.1(12) . . ?
C1B C1M C1G 104.2(10) . . ?
C1E C1M C1B 121.7(10) . . ?
C1E C1M C1G 133.9(11) . . ?

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 C14 C15 C16 -176.38(18) . . . . ?
O1 C14 C19 C18 177.6(2) . . . . ?
N1 C2 C3 C4 -0.3(2) . . . . ?
N1 C2 C3 C10 177.4(2) . . . . ?
N1 C2 C13 C12 -176.9(2) . . . . ?
N1 C5 C6 C7 180.0(2) . . . . ?
C27 C26 C35 C36 148.8(2) . . . . ?
C27 C26 C25 C24 -165.80(19) . . . . ?
C27 C26 C25 C37 79.7(3) . . . . ?
C27 C26 C25 C39 -47.5(3) . . . . ?
C27 C28 C29 C30 -175.3(2) . . . . ?
C22 C23 C16 C15 -177.4(2) . . . . ?
C22 C23 C16 C17 -0.2(4) . . . . ?
C23 C22 C21 C24 -158.77(19) . . . . ?
C23 C22 C21 C20 -38.0(3) . . . . ?
C23 C16 C15 C14 -135.2(2) . . . . ?
C23 C16 C17 C20 21.1(3) . . . . ?
C23 C16 C17 C40 -100.7(3) . . . . ?
C23 C16 C17 C18 139.9(2) . . . . ?
C2 N1 C1 O1 -19.5(3) . . . . ?
C2 N1 C1 O2 161.1(2) . . . . ?
C2 N1 C5 C4 1.2(2) . . . . ?
C2 N1 C5 C6 180.0(2) . . . . ?
C2 C3 C10 C11 0.0(4) . . . . ?
C26 C27 C28 C29 -162.0(2) . . . . ?
C26 C35 C36 C24 9.9(2) . . . . ?
C28 C27 C26 C35 58.4(2) . . . . ?
C28 C27 C26 C25 179.3(2) . . . . ?
C28 C29 C30 C31 177.7(2) . . . . ?
C20 C38 C37 C25 -56.6(3) . . . . ?
C20 C17 C18 C19 167.6(2) . . . . ?
C1 O1 C14 C15 -167.73(19) . . . . ?
C1 O1 C14 C19 72.1(3) . . . . ?
C1 N1 C2 C3 -175.4(2) . . . . ?
C1 N1 C2 C13 2.7(4) . . . . ?
C1 N1 C5 C4 176.41(19) . . . . ?
C1 N1 C5 C6 -4.8(4) . . . . ?
C9 C4 C5 N1 179.5(2) . . . . ?
C9 C4 C5 C6 0.6(3) . . . . ?
C9 C4 C3 C2 -179.9(2) . . . . ?
C9 C4 C3 C10 2.8(4) . . . . ?
C4 C9 C8 C7 -0.8(4) . . . . ?
C4 C5 C6 C7 -1.4(3) . . . . ?
C4 C3 C10 C11 176.9(2) . . . . ?
C32 C31 C30 C29 66.4(3) . . . . ?
C16 C17 C18 C19 48.6(3) . . . . ?
C38 C20 C17 C16 -179.29(19) . . . . ?
C38 C20 C17 C40 -59.2(3) . . . . ?
C38 C20 C17 C18 61.3(3) . . . . ?
C38 C20 C21 C22 -170.1(2) . . . . ?
C38 C20 C21 C24 -49.3(2) . . . . ?
C38 C37 C25 C24 56.6(2) . . . . ?
C38 C37 C25 C26 166.9(2) . . . . ?
C38 C37 C25 C39 -66.1(3) . . . . ?
C35 C26 C25 C24 -40.2(2) . . . . ?
C35 C26 C25 C37 -154.68(19) . . . . ?
C35 C26 C25 C39 78.1(2) . . . . ?
C40 C17 C18 C19 -70.5(3) . . . . ?
C14 O1 C1 O2 -3.8(3) . . . . ?
C14 O1 C1 N1 176.93(18) . . . . ?
C14 C19 C18 C17 -58.8(3) . . . . ?
C5 N1 C2 C3 -0.5(2) . . . . ?
C5 N1 C2 C13 177.6(2) . . . . ?
C5 N1 C1 O1 166.24(19) . . . . ?
C5 N1 C1 O2 -13.1(3) . . . . ?
C5 C4 C3 C2 1.0(2) . . . . ?
C5 C4 C3 C10 -176.3(2) . . . . ?
C5 C6 C7 C8 1.1(4) . . . . ?
C3 C2 C13 C12 1.0(3) . . . . ?
C3 C4 C5 N1 -1.3(2) . . . . ?
C3 C4 C5 C6 179.8(2) . . . . ?
C15 C16 C17 C20 -161.59(19) . . . . ?
C15 C16 C17 C40 76.6(2) . . . . ?
C15 C16 C17 C18 -42.8(3) . . . . ?
C15 C14 C19 C18 60.7(3) . . . . ?
C12 C11 C10 C3 0.9(4) . . . . ?
C19 C14 C15 C16 -55.4(3) . . . . ?
C11 C12 C13 C2 0.0(4) . . . . ?
C34 C27 C26 C35 -179.0(2) . . . . ?
C34 C27 C26 C25 -58.1(3) . . . . ?
C34 C27 C28 C29 73.6(3) . . . . ?
C36 C24 C25 C26 48.0(2) . . . . ?
C36 C24 C25 C37 169.90(19) . . . . ?
C36 C24 C25 C39 -68.5(2) . . . . ?
C36 C24 C21 C22 -59.3(3) . . . . ?
C36 C24 C21 C20 179.86(19) . . . . ?
C33 C31 C30 C29 -170.7(2) . . . . ?
C17 C20 C38 C37 -179.9(2) . . . . ?
C17 C20 C21 C22 60.8(2) . . . . ?
C17 C20 C21 C24 -178.33(18) . . . . ?
C17 C16 C15 C14 47.5(3) . . . . ?
C25 C24 C36 C35 -36.2(2) . . . . ?
C25 C24 C21 C22 175.83(18) . . . . ?
C25 C24 C21 C20 54.9(2) . . . . ?
C25 C26 C35 C36 19.3(2) . . . . ?
C13 C2 C3 C4 -178.6(2) . . . . ?
C13 C2 C3 C10 -1.0(3) . . . . ?
C13 C12 C11 C10 -0.9(4) . . . . ?
C21 C22 C23 C16 8.8(3) . . . . ?
C21 C24 C36 C35 -166.48(19) . . . . ?
C21 C24 C25 C26 179.86(18) . . . . ?
C21 C24 C25 C37 -58.2(2) . . . . ?
C21 C24 C25 C39 63.3(2) . . . . ?
C21 C20 C38 C37 52.1(3) . . . . ?
C21 C20 C17 C16 -51.1(2) . . . . ?
C21 C20 C17 C40 69.0(3) . . . . ?
C21 C20 C17 C18 -170.50(18) . . . . ?
C6 C7 C8 C9 0.0(4) . . . . ?
C8 C9 C4 C5 0.6(3) . . . . ?
C8 C9 C4 C3 -178.4(2) . . . . ?
O3 C54 C55 C56 -175.57(18) . . . . ?
O3 C54 C59 C58 179.48(17) . . . . ?
N2 C42 C43 C44 1.8(2) . . . . ?
N2 C42 C43 C50 -179.7(2) . . . . ?
N2 C42 C53 C52 -179.7(2) . . . . ?
N2 C45 C44 C43 0.3(2) . . . . ?
N2 C45 C44 C49 -177.7(2) . . . . ?
C61 C60 C78 C77 49.1(2) . . . . ?
C61 C60 C57 C80 77.8(2) . . . . ?
C61 C60 C57 C58 -161.01(18) . . . . ?
C61 C60 C57 C56 -43.2(2) . . . . ?
C61 C64 C65 C79 60.5(2) . . . . ?
C61 C64 C65 C66 177.17(18) . . . . ?
C61 C64 C65 C77 -60.9(2) . . . . ?
C42 N2 C45 C46 -177.0(2) . . . . ?
C42 N2 C45 C44 0.8(2) . . . . ?
C42 N2 C41 O4 3.0(4) . . . . ?
C42 N2 C41 O3 -176.38(19) . . . . ?
C60 C61 C62 C63 -47.1(2) . . . . ?
C60 C61 C64 C76 -178.59(19) . . . . ?
C60 C61 C64 C65 57.6(2) . . . . ?
C60 C78 C77 C65 -54.4(3) . . . . ?
C76 C75 C66 C67 149.09(19) . . . . ?
C76 C75 C66 C65 18.9(2) . . . . ?
C76 C64 C65 C79 -70.2(2) . . . . ?
C76 C64 C65 C66 46.5(2) . . . . ?
C76 C64 C65 C77 168.40(18) . . . . ?
C54 O3 C41 O4 1.3(3) . . . . ?
C54 O3 C41 N2 -179.32(17) . . . . ?
C54 C55 C56 C63 -124.6(2) . . . . ?
C54 C55 C56 C57 54.3(3) . . . . ?
C54 C59 C58 C57 -56.7(3) . . . . ?
C46 C45 C44 C43 178.4(2) . . . . ?
C46 C45 C44 C49 0.4(3) . . . . ?
C45 N2 C42 C43 -1.7(2) . . . . ?
C45 N2 C42 C53 177.4(2) . . . . ?
C45 N2 C41 O4 -172.7(2) . . . . ?
C45 N2 C41 O3 7.9(3) . . . . ?
C45 C46 C47 C48 -0.1(4) . . . . ?
C45 C44 C43 C42 -1.3(2) . . . . ?
C45 C44 C43 C50 -179.6(2) . . . . ?
C45 C44 C49 C48 -0.3(3) . . . . ?
C41 O3 C54 C55 -74.8(2) . . . . ?
C41 O3 C54 C59 164.82(19) . . . . ?
C41 N2 C42 C43 -178.2(2) . . . . ?
C41 N2 C42 C53 0.9(4) . . . . ?
C41 N2 C45 C46 -0.8(4) . . . . ?
C41 N2 C45 C44 177.1(2) . . . . ?
C78 C60 C57 C80 -49.7(2) . . . . ?
C78 C60 C57 C58 71.5(2) . . . . ?
C78 C60 C57 C56 -170.72(18) . . . . ?
C78 C77 C65 C79 -65.4(2) . . . . ?
C78 C77 C65 C66 166.88(18) . . . . ?
C78 C77 C65 C64 56.6(2) . . . . ?
C55 C54 C59 C58 58.8(2) . . . . ?
C55 C56 C57 C60 -166.99(18) . . . . ?
C55 C56 C57 C80 70.1(2) . . . . ?
C55 C56 C57 C58 -48.8(2) . . . . ?
C52 C51 C50 C43 -0.4(4) . . . . ?
C63 C56 C57 C60 12.0(3) . . . . ?
C63 C56 C57 C80 -110.9(2) . . . . ?
C63 C56 C57 C58 130.2(2) . . . . ?
C67 C66 C65 C79 -45.9(3) . . . . ?
C67 C66 C65 C77 82.2(3) . . . . ?
C67 C66 C65 C64 -164.03(19) . . . . ?
C75 C76 C64 C61 -163.94(19) . . . . ?
C75 C76 C64 C65 -35.0(2) . . . . ?
C75 C66 C65 C79 79.0(2) . . . . ?
C75 C66 C65 C77 -152.87(19) . . . . ?
C75 C66 C65 C64 -39.1(2) . . . . ?
C66 C67 C68 C69 -165.8(2) . . . . ?
C59 C54 C55 C56 -57.5(2) . . . . ?
C59 C58 C57 C60 169.55(19) . . . . ?
C59 C58 C57 C80 -68.2(2) . . . . ?
C59 C58 C57 C56 49.8(2) . . . . ?
C47 C46 C45 N2 177.4(2) . . . . ?
C47 C46 C45 C44 -0.2(3) . . . . ?
C47 C48 C49 C44 0.0(3) . . . . ?
C62 C61 C60 C78 -169.87(18) . . . . ?
C62 C61 C60 C57 61.8(2) . . . . ?
C62 C61 C64 C76 -58.0(3) . . . . ?
C62 C61 C64 C65 178.19(18) . . . . ?
C62 C63 C56 C55 -179.7(2) . . . . ?
C62 C63 C56 C57 1.3(4) . . . . ?
C51 C52 C53 C42 -0.2(4) . . . . ?
C51 C50 C43 C42 -0.6(4) . . . . ?
C51 C50 C43 C44 177.5(2) . . . . ?
C43 C42 C53 C52 -0.8(4) . . . . ?
C43 C44 C49 C48 -177.7(2) . . . . ?
C72 C71 C70 C69 -68.0(4) . . . . ?
C74 C67 C66 C75 -175.6(2) . . . . ?
C74 C67 C66 C65 -54.6(3) . . . . ?
C74 C67 C68 C69 68.9(3) . . . . ?
C70 C69 C68 C67 175.4(2) . . . . ?
C73 C71 C70 C69 168.2(3) . . . . ?
C53 C42 C43 C44 -177.4(2) . . . . ?
C53 C42 C43 C50 1.2(3) . . . . ?
C53 C52 C51 C50 0.7(4) . . . . ?
C56 C63 C62 C61 16.9(3) . . . . ?
C64 C61 C60 C78 -48.7(2) . . . . ?
C64 C61 C60 C57 -177.01(17) . . . . ?
C64 C61 C62 C63 -168.03(18) . . . . ?
C64 C76 C75 C66 9.6(2) . . . . ?
C57 C60 C78 C77 176.56(18) . . . . ?
C49 C48 C47 C46 0.2(4) . . . . ?
C49 C44 C43 C42 176.4(2) . . . . ?
C49 C44 C43 C50 -1.9(4) . . . . ?
C68 C67 C66 C75 61.2(3) . . . . ?
C68 C67 C66 C65 -177.8(2) . . . . ?
C68 C69 C70 C71 -175.5(3) . . . . ?
N3 C82 C83 C84 -0.3(2) . . . . ?
N3 C82 C83 C90 -179.2(2) . . . . ?
N3 C82 C93 C92 177.9(2) . . . . ?
C97 C100 C118 C117 -179.03(18) . . . . ?
C97 C100 C101 C104 -179.34(17) . . . . ?
C97 C100 C101 C102 59.9(2) . . . . ?
C81 O5 C94 C95 -77.9(2) . . . . ?
C81 O5 C94 C99 162.19(18) . . . . ?
C81 N3 C82 C83 -174.8(2) . . . . ?
C81 N3 C82 C93 7.7(4) . . . . ?
C81 N3 C85 C84 174.2(2) . . . . ?
C81 N3 C85 C86 -6.2(4) . . . . ?
C82 N3 C81 O5 8.0(3) . . . . ?
C82 N3 C81 O6 -172.7(2) . . . . ?
C82 N3 C85 C84 -2.6(2) . . . . ?
C82 N3 C85 C86 177.0(2) . . . . ?
C82 C83 C84 C85 -1.3(3) . . . . ?
C82 C83 C84 C89 180.0(3) . . . . ?
C82 C83 C90 C91 1.4(4) . . . . ?
C82 C93 C92 C91 0.0(3) . . . . ?
C96 C103 C102 C101 11.6(3) . . . . ?
C96 C97 C98 C99 46.9(2) . . . . ?
C96 C97 C100 C118 -173.65(18) . . . . ?
C96 C97 C100 C101 -46.3(2) . . . . ?
C96 C95 C94 O5 -176.75(17) . . . . ?
C96 C95 C94 C99 -59.2(2) . . . . ?
C104 C105 C106 C115 -40.2(2) . . . . ?
C104 C105 C106 C107 -165.55(19) . . . . ?
C104 C105 C117 C118 54.7(2) . . . . ?
C104 C101 C102 C103 -160.82(19) . . . . ?
C83 C82 C93 C92 0.7(3) . . . . ?
C83 C84 C85 N3 2.4(2) . . . . ?
C83 C84 C85 C86 -177.3(2) . . . . ?
C83 C84 C89 C88 177.8(3) . . . . ?
C83 C90 C91 C92 -0.7(4) . . . . ?
C105 C104 C116 C115 -36.5(2) . . . . ?
C105 C104 C101 C100 57.0(2) . . . . ?
C105 C104 C101 C102 177.53(18) . . . . ?
C93 C82 C83 C84 177.5(2) . . . . ?
C93 C82 C83 C90 -1.4(3) . . . . ?
C84 C83 C90 C91 -177.2(2) . . . . ?
C98 C97 C96 C103 133.8(2) . . . . ?
C98 C97 C96 C95 -46.1(2) . . . . ?
C98 C97 C100 C118 67.7(2) . . . . ?
C98 C97 C100 C101 -164.95(17) . . . . ?
C98 C99 C94 O5 -178.84(17) . . . . ?
C98 C99 C94 C95 60.5(2) . . . . ?
C85 N3 C81 O5 -168.18(19) . . . . ?
C85 N3 C81 O6 11.2(3) . . . . ?
C85 N3 C82 C83 1.8(2) . . . . ?
C85 N3 C82 C93 -175.7(2) . . . . ?
C85 C84 C89 C88 -0.8(4) . . . . ?
C85 C86 C87 C88 -0.8(4) . . . . ?
C100 C97 C96 C103 15.9(3) . . . . ?
C100 C97 C96 C95 -164.06(18) . . . . ?
C100 C97 C98 C99 165.79(18) . . . . ?
C100 C118 C117 C105 -55.9(3) . . . . ?
C100 C101 C102 C103 -40.7(3) . . . . ?
C116 C104 C105 C106 48.0(2) . . . . ?
C116 C104 C105 C119 -69.2(2) . . . . ?
C116 C104 C105 C117 169.84(19) . . . . ?
C116 C104 C101 C100 -178.05(19) . . . . ?
C116 C104 C101 C102 -57.6(3) . . . . ?
C116 C115 C106 C105 19.1(2) . . . . ?
C116 C115 C106 C107 148.7(2) . . . . ?
C94 O5 C81 O6 4.7(3) . . . . ?
C94 O5 C81 N3 -176.01(17) . . . . ?
C94 C95 C96 C103 -126.5(2) . . . . ?
C94 C95 C96 C97 53.5(2) . . . . ?
C94 C99 C98 C97 -55.6(3) . . . . ?
C89 C84 C85 N3 -178.7(2) . . . . ?
C89 C84 C85 C86 1.7(4) . . . . ?
C89 C88 C87 C86 1.6(4) . . . . ?
C118 C100 C101 C104 -50.8(2) . . . . ?
C118 C100 C101 C102 -171.61(18) . . . . ?
C90 C83 C84 C85 177.4(2) . . . . ?
C90 C83 C84 C89 -1.4(5) . . . . ?
C90 C91 C92 C93 0.0(4) . . . . ?
C114 C107 C106 C105 -63.1(3) . . . . ?
C114 C107 C106 C115 175.9(2) . . . . ?
C114 C107 C108 C109 51.5(3) . . . . ?
C110 C109 C108 C107 170.7(2) . . . . ?
C112 C111 C110 C109 67.4(3) . . . . ?
C113 C111 C110 C109 -168.2(3) . . . . ?
C101 C104 C105 C106 179.92(19) . . . . ?
C101 C104 C105 C119 62.7(2) . . . . ?
C101 C104 C105 C117 -58.2(2) . . . . ?
C101 C104 C116 C115 -167.2(2) . . . . ?
C101 C100 C118 C117 52.7(2) . . . . ?
C102 C103 C96 C97 1.3(4) . . . . ?
C102 C103 C96 C95 -178.8(2) . . . . ?
C120 C97 C96 C103 -106.8(2) . . . . ?
C120 C97 C96 C95 73.3(2) . . . . ?
C120 C97 C98 C99 -72.2(2) . . . . ?
C120 C97 C100 C118 -52.8(2) . . . . ?
C120 C97 C100 C101 74.6(2) . . . . ?
C106 C105 C117 C118 164.47(19) . . . . ?
C106 C115 C116 C104 10.3(3) . . . . ?
C106 C107 C108 C109 176.3(2) . . . . ?
C87 C86 C85 N3 179.6(2) . . . . ?
C87 C86 C85 C84 -0.9(4) . . . . ?
C87 C88 C89 C84 -0.8(4) . . . . ?
C119 C105 C106 C115 78.5(2) . . . . ?
C119 C105 C106 C107 -46.9(3) . . . . ?
C119 C105 C117 C118 -67.7(2) . . . . ?
C117 C105 C106 C115 -153.89(19) . . . . ?
C117 C105 C106 C107 80.7(3) . . . . ?
C108 C109 C110 C111 168.3(2) . . . . ?
C108 C107 C106 C105 173.1(2) . . . . ?
C108 C107 C106 C115 52.2(3) . . . . ?
O7 C134 C139 C138 174.3(2) . . . . ?
N4 C122 C133 C132 180.0(3) . . . . ?
N4 C122 C123 C124 -2.6(3) . . . . ?
N4 C122 C123 C130 -180.0(2) . . . . ?
C145 C144 C141 C140 59.4(3) . . . . ?
C145 C144 C141 C142 -178.8(2) . . . . ?
C145 C144 C156 C155 -33.7(3) . . . . ?
C137 C136 C135 C134 53.0(3) . . . . ?
C137 C138 C139 C134 -57.6(3) . . . . ?
C144 C145 C157 C158 56.2(3) . . . . ?
C144 C145 C146 C147 -162.4(2) . . . . ?
C144 C145 C146 C155 -37.1(2) . . . . ?
C144 C141 C140 C137 -177.7(2) . . . . ?
C144 C141 C140 C158 -49.3(3) . . . . ?
C144 C141 C142 C143 -166.2(2) . . . . ?
C143 C136 C135 C134 -126.0(3) . . . . ?
C136 C137 C140 C158 -168.6(2) . . . . ?
C136 C137 C140 C141 -40.5(3) . . . . ?
C136 C137 C138 C139 54.5(3) . . . . ?
C136 C143 C142 C141 15.0(4) . . . . ?
C136 C135 C134 O7 -169.2(2) . . . . ?
C136 C135 C134 C139 -53.8(3) . . . . ?
C136 C135 C134 O7A 164.9(4) . . . . ?
C154 C147 C146 C145 -56.2(3) . . . . ?
C154 C147 C146 C155 -177.0(2) . . . . ?
C154 C147 C148 C149 63.0(3) . . . . ?
C160 C137 C136 C143 -113.8(3) . . . . ?
C160 C137 C136 C135 67.2(3) . . . . ?
C160 C137 C140 C158 -46.5(3) . . . . ?
C160 C137 C140 C141 81.6(3) . . . . ?
C160 C137 C138 C139 -64.6(3) . . . . ?
C157 C145 C144 C141 -62.6(3) . . . . ?
C157 C145 C144 C156 165.8(2) . . . . ?
C157 C145 C146 C147 83.3(3) . . . . ?
C157 C145 C146 C155 -151.5(2) . . . . ?
C157 C158 C140 C137 176.7(2) . . . . ?
C157 C158 C140 C141 48.2(3) . . . . ?
C146 C145 C144 C141 176.00(19) . . . . ?
C146 C145 C144 C156 44.4(2) . . . . ?
C146 C145 C157 C158 167.4(2) . . . . ?
C146 C147 C148 C149 -170.9(2) . . . . ?
C146 C155 C156 C144 9.5(3) . . . . ?
C141 C144 C156 C155 -162.7(2) . . . . ?
C159 C145 C144 C141 59.7(3) . . . . ?
C159 C145 C144 C156 -71.9(3) . . . . ?
C159 C145 C157 C158 -66.2(3) . . . . ?
C159 C145 C146 C147 -44.3(3) . . . . ?
C159 C145 C146 C155 80.9(2) . . . . ?
C124 C129 C128 C127 0.0 . . . . ?
C129 C124 C125 N4 178.8(2) . . . . ?
C129 C124 C125 C126 0.0 . . . . ?
C129 C124 C123 C122 -178.62(19) . . . . ?
C129 C124 C123 C130 -1.6(4) . . . . ?
C129 C128 C127 C126 0.0 . . . . ?
C128 C127 C126 C125 0.0 . . . . ?
C127 C126 C125 N4 -178.5(3) . . . . ?
C127 C126 C125 C124 0.0 . . . . ?
C125 N4 C122 C133 -179.2(2) . . . . ?
C125 N4 C122 C123 0.8(3) . . . . ?
C125 N4 C121 O7 176.0(3) . . . . ?
C125 N4 C121 O8 -2.5(5) . . . . ?
C125 C124 C129 C128 0.0 . . . . ?
C125 C124 C123 C122 3.4(2) . . . . ?
C125 C124 C123 C130 -179.63(19) . . . . ?
C152 C151 C150 C149 170.5(3) . . . . ?
C122 N4 C125 C124 1.3(3) . . . . ?
C122 N4 C125 C126 179.9(2) . . . . ?
C122 N4 C121 O7 -3.7(5) . . . . ?
C122 N4 C121 O8 177.8(3) . . . . ?
C122 C133 C132 C131 0.0 . . . . ?
C133 C122 C123 C124 177.4(3) . . . . ?
C133 C122 C123 C130 0.0 . . . . ?
C133 C132 C131 C130 0.0 . . . . ?
C132 C131 C130 C123 0.0 . . . . ?
C131 C130 C123 C124 -176.7(4) . . . . ?
C131 C130 C123 C122 0.0 . . . . ?
C123 C124 C129 C128 -177.8(4) . . . . ?
C123 C124 C125 N4 -2.9(3) . . . . ?
C123 C124 C125 C126 178.3(3) . . . . ?
C123 C122 C133 C132 0.0 . . . . ?
C121 O7 C134 C135 -86.9(3) . . . . ?
C121 O7 C134 C139 152.4(3) . . . . ?
C121 N4 C125 C124 -178.5(3) . . . . ?
C121 N4 C125 C126 0.2(5) . . . . ?
C121 N4 C122 C133 0.6(5) . . . . ?
C121 N4 C122 C123 -179.5(3) . . . . ?
C135 C134 C139 C138 55.6(3) . . . . ?
C135 C134 O7A C1A 79.4(8) . . . . ?
C140 C137 C136 C143 9.2(3) . . . . ?
C140 C137 C136 C135 -169.8(2) . . . . ?
C140 C137 C138 C139 173.8(2) . . . . ?
C140 C158 C157 C145 -52.4(3) . . . . ?
C140 C141 C142 C143 -45.1(3) . . . . ?
C156 C144 C141 C140 -176.1(2) . . . . ?
C156 C144 C141 C142 -54.3(3) . . . . ?
C156 C155 C146 C145 17.6(3) . . . . ?
C156 C155 C146 C147 146.8(2) . . . . ?
C134 O7 C121 O8 0.4(5) . . . . ?
C134 O7 C121 N4 -178.1(2) . . . . ?
C134 O7A C1A O8A -2.3(14) . . . . ?
C134 O7A C1A N4A 178.3(6) . . . . ?
C142 C143 C136 C137 3.7(4) . . . . ?
C142 C143 C136 C135 -177.3(2) . . . . ?
C142 C141 C140 C137 59.7(3) . . . . ?
C142 C141 C140 C158 -171.9(2) . . . . ?
C148 C147 C146 C145 179.5(2) . . . . ?
C148 C147 C146 C155 58.8(3) . . . . ?
C148 C149 C150 C151 -175.2(2) . . . . ?
C138 C137 C136 C143 127.0(3) . . . . ?
C138 C137 C136 C135 -52.0(3) . . . . ?
C138 C137 C140 C158 74.2(3) . . . . ?
C138 C137 C140 C141 -157.7(2) . . . . ?
C150 C149 C148 C147 176.4(2) . . . . ?
C139 C134 O7A C1A -58.0(9) . . . . ?
C153 C151 C150 C149 -65.6(3) . . . . ?
O7A C134 C139 C138 -167.1(4) . . . . ?
O7A C1A N4A C1B -166.1(9) . . . . ?
O7A C1A N4A C1H 19.0(13) . . . . ?
C1A N4A C1B C1D 7.8(16) . . . . ?
C1A N4A C1B C1M -176.7(8) . . . . ?
C1A N4A C1H C1G 172.7(9) . . . . ?
C1A N4A C1H C1L -3.2(18) . . . . ?
O8A C1A N4A C1B 14.5(14) . . . . ?
O8A C1A N4A C1H -160.4(10) . . . . ?
N4A C1B C1D C1C 178.7(10) . . . . ?
N4A C1B C1M C1E -178.7(10) . . . . ?
N4A C1B C1M C1G 4.4(12) . . . . ?
N4A C1H C1L C1K 176.2(12) . . . . ?
C1B N4A C1H C1G -2.8(11) . . . . ?
C1B N4A C1H C1L -178.7(11) . . . . ?
C1D C1B C1M C1E -2.6(14) . . . . ?
C1D C1B C1M C1G -179.6(10) . . . . ?
C1D C1C C1F C1E -2.5(17) . . . . ?
C1F C1C C1D C1B -1.0(16) . . . . ?
C1F C1E C1M C1B -0.8(17) . . . . ?
C1F C1E C1M C1G 175.1(14) . . . . ?
C1G C1H C1L C1K 0.6(16) . . . . ?
C1G C1I C1J C1K -5.4(15) . . . . ?
C1H N4A C1B C1D -176.6(10) . . . . ?
C1H N4A C1B C1M -1.1(12) . . . . ?
C1H C1G C1I C1J 8.1(16) . . . . ?
C1H C1G C1M C1B -5.7(12) . . . . ?
C1H C1G C1M C1E 177.9(12) . . . . ?
C1I C1G C1H N4A 177.7(11) . . . . ?
C1I C1G C1H C1L -5.6(16) . . . . ?
C1I C1G C1M C1B -176.4(13) . . . . ?
C1I C1G C1M C1E 7(2) . . . . ?
C1I C1J C1K C1L 0.1(18) . . . . ?
C1J C1K C1L C1H 2.1(18) . . . . ?
C1M C1B C1D C1C 3.4(14) . . . . ?
C1M C1E C1F C1C 3.4(18) . . . . ?
C1M C1G C1H N4A 5.3(12) . . . . ?
C1M C1G C1H C1L -177.9(10) . . . . ?
C1M C1G C1I C1J 177.8(14) . . . . ?

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

data_61
_database_code_depnum_ccdc_archive 'CCDC 1972037'
loop_
_audit_author_name
_audit_author_address
'Guangxi Huang'
;Shenzhen University
China
;
_audit_update_record             
;
2019-12-15 deposited with the CCDC.	2021-08-09 downloaded from the CCDC.
;
_audit_creation_date             2019-12-14
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H53 N O2'
_chemical_formula_sum            'C40 H53 N O2'
_chemical_formula_weight         579.83
_chemical_absolute_configuration rmad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'C 1 2 1'
_space_group_name_Hall           'C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   19.8231(7)
_cell_length_b                   7.5996(2)
_cell_length_c                   24.2836(8)
_cell_angle_alpha                90
_cell_angle_beta                 112.008(4)
_cell_angle_gamma                90
_cell_volume                     3391.7(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5911
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      73.5670
_cell_measurement_theta_min      4.8460
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.520
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66552
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.136
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_av_unetI/netI     0.0402
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            8743
_diffrn_reflns_point_group_measured_fraction_full 0.781
_diffrn_reflns_point_group_measured_fraction_max 0.729
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.733
_diffrn_reflns_theta_min         3.927
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -23.00  17.00   0.50    1.07    --    0.00 -38.00   0.00   80
  2  ω    -19.00   6.00   0.50    1.07    --    0.00 -57.00-180.00   50
  3  ω    -89.00 -55.00   0.50    1.07    --    0.00 -19.00 150.00   68
  4  ω     32.00  87.00   0.50    1.07    --    0.00  19.00 -90.00  110
  5  ω    -83.00 -57.00   0.50    1.07    --    0.00 -38.00   0.00   52
  6  ω    -51.00 -24.00   0.50    1.07    --    0.00 -19.00 150.00   54
  7  ω     16.00  74.00   0.50    4.26    --   95.20 -45.00 120.00  116
  8  ω     74.00 181.00   0.50    4.26    --   95.20  61.00  60.00  214
  9  ω      7.00 106.00   0.50    4.26    --   95.20 -30.00 -90.00  198
 10  ω     41.00 115.00   0.50    4.26    --   95.20 -45.00 -90.00  148
 11  ω     89.00 114.00   0.50    4.26    --   95.20 -45.00 120.00   50
 12  ω     10.00  73.00   0.50    4.26    --   95.20 -30.00 150.00  126
 13  ω    145.00 170.00   0.50    4.26    --   95.20  30.00   0.00   50
 14  ω    134.00 182.00   0.50    4.26    --   95.20  30.00 -60.00   96
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0105950000
_diffrn_orient_matrix_UB_12      -0.1399246000
_diffrn_orient_matrix_UB_13      -0.0484629000
_diffrn_orient_matrix_UB_21      -0.0803310000
_diffrn_orient_matrix_UB_22      0.0552792000
_diffrn_orient_matrix_UB_23      -0.0305631000
_diffrn_orient_matrix_UB_31      0.0217412000
_diffrn_orient_matrix_UB_32      0.1357632000
_diffrn_orient_matrix_UB_33      -0.0373854000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.413
_reflns_Friedel_fraction_full    0.524
_reflns_Friedel_fraction_max     0.463
_reflns_number_gt                4594
_reflns_number_total             5093
_reflns_odcompleteness_completeness 99.91
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.401
_refine_diff_density_min         -0.617
_refine_diff_density_rms         0.062
_refine_ls_abs_structure_details 
;
 Flack x determined using 1273 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.2(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         5093
_refine_ls_number_restraints     69
_refine_ls_R_factor_all          0.0768
_refine_ls_R_factor_gt           0.0727
_refine_ls_restrained_S_all      1.089
_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)+(0.1483P)²+1.0968P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2107
_refine_ls_wR_factor_ref         0.2171
_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. Restrained distances
 C013-C1
 1.48 with sigma of 0.005
 C013-C1 = C1-C0AA
 1.48 with sigma of 0.003
 C1AA-C0AA = C0AA-C2
 1.5 with sigma of 0.002
 H2C-H2C_$1
 1.93 with sigma of 0.005
 H2A-H2C_$1
 1.93 with sigma of 0.005
3. Rigid bond restraints
 C1, C013
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.01
 C1, C0AA, C1AA, C2
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C013 \\sim C1: within 1.7A with sigma of 0.02 and sigma for terminal atoms of
0.04
C1 \\sim C0AA \\sim C2 \\sim C1AA: within 1.7A with sigma of 0.04 and sigma for
terminal atoms of 0.08
Uanis(C013) \\sim Ueq, Uanis(C1) \\sim Ueq: with sigma of 0.04 and sigma for
terminal atoms of 0.08
Uanis(C1) \\sim Ueq, Uanis(C0AA) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C1AA)
\\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.1
5.a Riding coordinates:
 C1AA(H1AB,H1AC,H1AD), C2(H2A,H2B,H2C)
5.b Ternary CH refined with riding coordinates:
 C007(H007), C008(H008), C00B(H00C), C00D(H00F), C00P(H00S), C00W(H1AA),
 C0AA(H0AB)
5.c Secondary CH2 refined with riding coordinates:
 C00A(H00A,H00B), C00C(H00D,H00E), C00G(H00J,H00K), C00K(H00L,H00M), C00L(H00N,
 H00O), C00N(H00P,H00Q), C00R(H00W,H00X), C00Z(H4AA,H), C012(H01D,H01E),
 C013(H01F,H01G), C1(H1A,H1B)
5.d Me refined with riding coordinates:
 C00E(H00G,H00H,H00I), C00Q(H00T,H00U,H00V), C011(H01A,H01B,H01C)
5.e Aromatic/amide H refined with riding coordinates:
 C009(H009), C00O(H00R), C00S(H00Y), C00T(H00Z), C00U(H00), C00V(H0AA),
 C00X(H2AA), C00Y(H3AA), C010(H010)
;
_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 -0.91106(14) -0.4302(4) -0.56351(13) 0.0610(7) Uani 1 1 d . . . . .
O002 O -0.91977(14) -0.6630(4) -0.62338(13) 0.0615(7) Uani 1 1 d . . . . .
N003 N -0.99910(17) -0.4311(6) -0.65370(16) 0.0591(8) Uani 1 1 d . . . . .
C004 C -0.8050(2) -0.6966(5) -0.42625(16) 0.0490(8) Uani 1 1 d . . . . .
C005 C -0.9403(2) -0.5206(6) -0.61360(18) 0.0567(9) Uani 1 1 d . . . . .
C006 C -0.7605(2) -0.5480(5) -0.38677(16) 0.0469(8) Uani 1 1 d . . . . .
C007 C -0.6888(2) -0.6223(5) -0.34050(16) 0.0486(8) Uani 1 1 d . . . . .
H007 H -0.659050 -0.658484 -0.362958 0.058 Uiso 1 1 calc R . . . .
C008 C -0.84643(19) -0.5036(5) -0.51699(17) 0.0522(8) Uani 1 1 d . . . . .
H008 H -0.814843 -0.557530 -0.535118 0.063 Uiso 1 1 calc R . . . .
C009 C -0.7907(2) -0.8655(6) -0.41302(18) 0.0544(9) Uani 1 1 d . . . . .
H009 H -0.818199 -0.948087 -0.440549 0.065 Uiso 1 1 calc R . . . .
C00A C -0.7421(2) -0.4125(5) -0.42697(16) 0.0513(8) Uani 1 1 d . . . . .
H00A H -0.718779 -0.311182 -0.403171 0.062 Uiso 1 1 calc R . . . .
H00B H -0.707672 -0.465190 -0.441829 0.062 Uiso 1 1 calc R . . . .
C00B C -0.7022(2) -0.7908(5) -0.31037(16) 0.0504(8) Uani 1 1 d . . . . .
H00C H -0.738368 -0.763465 -0.293020 0.061 Uiso 1 1 calc R . . . .
C00C C -0.8077(2) -0.3515(6) -0.47886(18) 0.0567(9) Uani 1 1 d . . . . .
H00D H -0.840798 -0.290720 -0.464340 0.068 Uiso 1 1 calc R . . . .
H00E H -0.792566 -0.269122 -0.502499 0.068 Uiso 1 1 calc R . . . .
C00D C -0.6336(2) -0.8507(5) -0.26116(16) 0.0535(9) Uani 1 1 d . . . . .
H00F H -0.599234 -0.878525 -0.280259 0.064 Uiso 1 1 calc R . . . .
C00E C -0.8068(2) -0.4565(5) -0.35613(19) 0.0575(9) Uani 1 1 d . . . . .
H00G H -0.779209 -0.363052 -0.331260 0.086 Uiso 1 1 calc R . . . .
H00H H -0.850147 -0.409181 -0.385773 0.086 Uiso 1 1 calc R . . . .
H00I H -0.819924 -0.540643 -0.332349 0.086 Uiso 1 1 calc R . . . .
C00F C -1.0254(2) -0.2590(7) -0.6472(2) 0.0686(12) Uani 1 1 d . . . . .
C00G C -0.8687(2) -0.6411(6) -0.48179(18) 0.0550(9) Uani 1 1 d . . . . .
H00J H -0.887761 -0.743427 -0.506642 0.066 Uiso 1 1 calc R . . . .
H00K H -0.907075 -0.593919 -0.470465 0.066 Uiso 1 1 calc R . . . .
C00H C -1.0437(2) -0.4991(7) -0.7096(2) 0.0651(11) Uani 1 1 d . . . . .
C00I C -0.5953(2) -0.7105(6) -0.21329(16) 0.0571(9) Uani 1 1 d . . . . .
C00J C -1.0981(2) -0.3726(9) -0.7372(2) 0.0779(16) Uani 1 1 d . . . . .
C00K C -0.6436(2) -0.4833(6) -0.29538(17) 0.0589(9) Uani 1 1 d . . . . .
H00L H -0.628116 -0.393659 -0.316521 0.071 Uiso 1 1 calc R . . . .
H00M H -0.674689 -0.427023 -0.277817 0.071 Uiso 1 1 calc R . . . .
C00L C -0.7335(2) -0.9326(5) -0.35702(17) 0.0551(9) Uani 1 1 d . . . . .
H00N H -0.694341 -0.984287 -0.366428 0.066 Uiso 1 1 calc R . . . .
H00O H -0.754291 -1.024759 -0.340669 0.066 Uiso 1 1 calc R . . . .
C00M C -1.0855(2) -0.2226(8) -0.6984(2) 0.0744(14) Uani 1 1 d . . . . .
C00N C -0.5766(2) -0.5563(6) -0.24558(18) 0.0627(10) Uani 1 1 d . . . . .
H00P H -0.554195 -0.463293 -0.217239 0.075 Uiso 1 1 calc R . . . .
H00Q H -0.541505 -0.595021 -0.262136 0.075 Uiso 1 1 calc R . . . .
C00O C -1.0001(3) -0.1380(7) -0.6010(3) 0.0771(13) Uani 1 1 d . . . . .
H00R H -0.959365 -0.160645 -0.566932 0.092 Uiso 1 1 calc R . . . .
C00P C -0.5309(3) -0.8224(7) -0.17025(18) 0.0662(11) Uani 1 1 d . . . . .
H00S H -0.496028 -0.838475 -0.189670 0.079 Uiso 1 1 calc R . . . .
C00Q C -0.6451(3) -0.6481(7) -0.18125(19) 0.0687(11) Uani 1 1 d . . . . .
H00T H -0.656404 -0.745896 -0.161199 0.103 Uiso 1 1 calc R . . . .
H00U H -0.620598 -0.558847 -0.152812 0.103 Uiso 1 1 calc R . . . .
H00V H -0.689238 -0.600791 -0.209817 0.103 Uiso 1 1 calc R . . . .
C00R C -0.6368(3) -1.0143(7) -0.2260(2) 0.0693(11) Uani 1 1 d . . . . .
H00W H -0.637893 -1.120185 -0.248647 0.083 Uiso 1 1 calc R . . . .
H00X H -0.679451 -1.012250 -0.215574 0.083 Uiso 1 1 calc R . . . .
C00S C -1.0399(2) -0.6571(9) -0.73549(19) 0.0733(13) Uani 1 1 d . . . . .
H00Y H -1.002874 -0.736935 -0.716644 0.088 Uiso 1 1 calc R . . . .
C00T C -1.0970(4) 0.0572(10) -0.6581(4) 0.106(2) Uani 1 1 d . . . . .
H00Z H -1.120372 0.165023 -0.661259 0.127 Uiso 1 1 calc R . . . .
C00U C -1.1219(3) -0.0612(11) -0.7039(3) 0.097(2) Uani 1 1 d . . . . .
H00 H -1.162098 -0.035053 -0.738018 0.116 Uiso 1 1 calc R . . . .
C00V C -1.0936(3) -0.6948(11) -0.7914(2) 0.0930(19) Uani 1 1 d . . . . .
H0AA H -1.092690 -0.801022 -0.810135 0.112 Uiso 1 1 calc R . . . .
C00W C -0.4882(3) -0.7536(9) -0.1078(2) 0.0814(15) Uani 1 1 d . . . . .
H1AA H -0.522604 -0.739745 -0.087794 0.098 Uiso 1 1 calc R . . . .
C00X C -1.1516(3) -0.4130(13) -0.7930(2) 0.097(2) Uani 1 1 d . . . . .
H2AA H -1.188384 -0.332774 -0.811934 0.117 Uiso 1 1 calc R . . . .
C00Y C -1.0388(3) 0.0186(8) -0.6083(3) 0.0955(19) Uani 1 1 d . . . . .
H3AA H -1.023969 0.100540 -0.577607 0.115 Uiso 1 1 calc R . . . .
C00Z C -0.5669(3) -1.0057(8) -0.1703(2) 0.0746(13) Uani 1 1 d . . . . .
H4AA H -0.533998 -1.099517 -0.170887 0.089 Uiso 1 1 calc R . . . .
H H -0.578146 -1.018656 -0.134922 0.089 Uiso 1 1 calc R . . . .
C010 C -1.1492(3) -0.5701(13) -0.8191(2) 0.099(2) Uani 1 1 d . . . . .
H010 H -1.184854 -0.596153 -0.855895 0.119 Uiso 1 1 calc R . . . .
C011 C -0.4532(4) -0.5765(11) -0.1071(3) 0.106(2) Uani 1 1 d . . . . .
H01A H -0.427311 -0.540603 -0.066722 0.158 Uiso 1 1 calc R . . . .
H01B H -0.419997 -0.585119 -0.127277 0.158 Uiso 1 1 calc R . . . .
H01C H -0.490205 -0.491384 -0.126761 0.158 Uiso 1 1 calc R . . . .
C012 C -0.4293(3) -0.8921(11) -0.0714(2) 0.0921(17) Uani 1 1 d . . . . .
H01D H -0.450889 -1.008289 -0.080454 0.111 Uiso 1 1 calc R . . . .
H01E H -0.389520 -0.887857 -0.085369 0.111 Uiso 1 1 calc R . . . .
C013 C -0.3983(4) -0.8713(12) -0.0055(3) 0.133(3) Uani 1 1 d D U . . .
H01F H -0.372746 -0.759717 0.003401 0.160 Uiso 1 1 calc R . . . .
H01G H -0.438682 -0.862609 0.007727 0.160 Uiso 1 1 calc R . . . .
C1 C -0.3480(5) -1.0085(10) 0.0310(4) 0.164(4) Uani 1 1 d D U . . .
H1A H -0.299739 -0.975160 0.033438 0.196 Uiso 1 1 calc R . . . .
H1B H -0.347969 -0.996726 0.070774 0.196 Uiso 1 1 calc R . . . .
C0AA C -0.3553(4) -1.1991(10) 0.0172(5) 0.195(5) Uani 1 1 d D U . . .
H0AB H -0.356005 -1.222115 -0.022747 0.234 Uiso 1 1 calc R . . . .
C1AA C -0.3035(8) -1.3199(19) 0.0621(5) 0.241(7) Uani 1 1 d D U . . .
H1AB H -0.256177 -1.300656 0.060912 0.361 Uiso 1 1 d R . . . .
H1AC H -0.317637 -1.440136 0.052062 0.361 Uiso 1 1 d R . . . .
H1AD H -0.302097 -1.295276 0.101242 0.361 Uiso 1 1 d R . . . .
C2 C -0.42487(17) -1.257(2) 0.0227(2) 0.210(5) Uani 1 1 d D U . . .
H2A H -0.440169 -1.176336 0.046025 0.315 Uiso 1 1 d DR . . . .
H2B H -0.415839 -1.370476 0.041755 0.315 Uiso 1 1 d R . . . .
H2C H -0.462369 -1.268106 -0.016085 0.315 Uiso 1 1 d DR . . . .


_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 C005 1.327(5) . ?
O001 C008 1.464(4) . ?
O002 C005 1.210(5) . ?
N003 C005 1.386(5) . ?
N003 C00F 1.439(6) . ?
N003 C00H 1.410(6) . ?
C004 C006 1.529(5) . ?
C004 C009 1.328(6) . ?
C004 C00G 1.522(6) . ?
C006 C007 1.551(5) . ?
C006 C00A 1.553(5) . ?
C006 C00E 1.547(5) . ?
C007 H007 0.9800 . ?
C007 C00B 1.546(5) . ?
C007 C00K 1.543(5) . ?
C008 H008 0.9800 . ?
C008 C00C 1.500(6) . ?
C008 C00G 1.516(5) . ?
C009 H009 0.9300 . ?
C009 C00L 1.496(6) . ?
C00A H00A 0.9700 . ?
C00A H00B 0.9700 . ?
C00A C00C 1.505(6) . ?
C00B H00C 0.9800 . ?
C00B C00D 1.506(6) . ?
C00B C00L 1.518(5) . ?
C00C H00D 0.9700 . ?
C00C H00E 0.9700 . ?
C00D H00F 0.9800 . ?
C00D C00I 1.550(5) . ?
C00D C00R 1.523(6) . ?
C00E H00G 0.9600 . ?
C00E H00H 0.9600 . ?
C00E H00I 0.9600 . ?
C00F C00M 1.389(7) . ?
C00F C00O 1.391(8) . ?
C00G H00J 0.9700 . ?
C00G H00K 0.9700 . ?
C00H C00J 1.412(7) . ?
C00H C00S 1.370(8) . ?
C00I C00N 1.531(6) . ?
C00I C00P 1.563(6) . ?
C00I C00Q 1.543(5) . ?
C00J C00M 1.440(9) . ?
C00J C00X 1.407(8) . ?
C00K H00L 0.9700 . ?
C00K H00M 0.9700 . ?
C00K C00N 1.527(6) . ?
C00L H00N 0.9700 . ?
C00L H00O 0.9700 . ?
C00M C00U 1.404(8) . ?
C00N H00P 0.9700 . ?
C00N H00Q 0.9700 . ?
C00O H00R 0.9300 . ?
C00O C00Y 1.390(7) . ?
C00P H00S 0.9800 . ?
C00P C00W 1.525(7) . ?
C00P C00Z 1.565(8) . ?
C00Q H00T 0.9600 . ?
C00Q H00U 0.9600 . ?
C00Q H00V 0.9600 . ?
C00R H00W 0.9700 . ?
C00R H00X 0.9700 . ?
C00R C00Z 1.533(7) . ?
C00S H00Y 0.9300 . ?
C00S C00V 1.406(7) . ?
C00T H00Z 0.9300 . ?
C00T C00U 1.371(10) . ?
C00T C00Y 1.356(9) . ?
C00U H00 0.9300 . ?
C00V H0AA 0.9300 . ?
C00V C010 1.418(10) . ?
C00W H1AA 0.9800 . ?
C00W C011 1.511(10) . ?
C00W C012 1.574(9) . ?
C00X H2AA 0.9300 . ?
C00X C010 1.360(11) . ?
C00Y H3AA 0.9300 . ?
C00Z H4AA 0.9700 . ?
C00Z H 0.9700 . ?
C010 H010 0.9300 . ?
C011 H01A 0.9600 . ?
C011 H01B 0.9600 . ?
C011 H01C 0.9600 . ?
C012 H01D 0.9700 . ?
C012 H01E 0.9700 . ?
C012 C013 1.491(8) . ?
C013 H01F 0.9700 . ?
C013 H01G 0.9700 . ?
C013 C1 1.485(3) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C0AA 1.482(4) . ?
C0AA H0AB 0.9800 . ?
C0AA C1AA 1.498(2) . ?
C0AA C2 1.502(2) . ?
C1AA H1AB 0.9599 . ?
C1AA H1AC 0.9600 . ?
C1AA H1AD 0.9600 . ?
C2 H2A 0.9599 . ?
C2 H2B 0.9601 . ?
C2 H2C 0.9600 . ?

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
C005 O001 C008 117.7(3) . . ?
C005 N003 C00F 127.8(4) . . ?
C005 N003 C00H 123.7(4) . . ?
C00H N003 C00F 108.5(4) . . ?
C009 C004 C006 122.8(4) . . ?
C009 C004 C00G 120.9(3) . . ?
C00G C004 C006 116.3(3) . . ?
O001 C005 N003 110.7(4) . . ?
O002 C005 O001 125.4(4) . . ?
O002 C005 N003 123.9(4) . . ?
C004 C006 C007 110.0(3) . . ?
C004 C006 C00A 108.1(3) . . ?
C004 C006 C00E 109.0(3) . . ?
C007 C006 C00A 109.3(3) . . ?
C00E C006 C007 111.3(3) . . ?
C00E C006 C00A 109.0(3) . . ?
C006 C007 H007 106.1 . . ?
C00B C007 C006 111.7(3) . . ?
C00B C007 H007 106.1 . . ?
C00K C007 C006 113.3(3) . . ?
C00K C007 H007 106.1 . . ?
C00K C007 C00B 112.8(3) . . ?
O001 C008 H008 109.5 . . ?
O001 C008 C00C 106.3(3) . . ?
O001 C008 C00G 110.0(3) . . ?
C00C C008 H008 109.5 . . ?
C00C C008 C00G 111.9(3) . . ?
C00G C008 H008 109.5 . . ?
C004 C009 H009 117.6 . . ?
C004 C009 C00L 124.7(4) . . ?
C00L C009 H009 117.6 . . ?
C006 C00A H00A 108.9 . . ?
C006 C00A H00B 108.9 . . ?
H00A C00A H00B 107.7 . . ?
C00C C00A C006 113.5(3) . . ?
C00C C00A H00A 108.9 . . ?
C00C C00A H00B 108.9 . . ?
C007 C00B H00C 108.2 . . ?
C00D C00B C007 111.2(3) . . ?
C00D C00B H00C 108.2 . . ?
C00D C00B C00L 111.9(3) . . ?
C00L C00B C007 109.2(3) . . ?
C00L C00B H00C 108.2 . . ?
C008 C00C C00A 111.2(3) . . ?
C008 C00C H00D 109.4 . . ?
C008 C00C H00E 109.4 . . ?
C00A C00C H00D 109.4 . . ?
C00A C00C H00E 109.4 . . ?
H00D C00C H00E 108.0 . . ?
C00B C00D H00F 105.7 . . ?
C00B C00D C00I 115.5(3) . . ?
C00B C00D C00R 118.5(4) . . ?
C00I C00D H00F 105.7 . . ?
C00R C00D H00F 105.7 . . ?
C00R C00D C00I 104.6(3) . . ?
C006 C00E H00G 109.5 . . ?
C006 C00E H00H 109.5 . . ?
C006 C00E H00I 109.5 . . ?
H00G C00E H00H 109.5 . . ?
H00G C00E H00I 109.5 . . ?
H00H C00E H00I 109.5 . . ?
C00M C00F N003 107.9(5) . . ?
C00M C00F C00O 121.3(5) . . ?
C00O C00F N003 130.8(4) . . ?
C004 C00G H00J 109.3 . . ?
C004 C00G H00K 109.3 . . ?
C008 C00G C004 111.7(3) . . ?
C008 C00G H00J 109.3 . . ?
C008 C00G H00K 109.3 . . ?
H00J C00G H00K 107.9 . . ?
N003 C00H C00J 107.4(5) . . ?
C00S C00H N003 129.8(4) . . ?
C00S C00H C00J 122.8(5) . . ?
C00D C00I C00P 100.1(3) . . ?
C00N C00I C00D 106.7(3) . . ?
C00N C00I C00P 117.7(3) . . ?
C00N C00I C00Q 110.3(4) . . ?
C00Q C00I C00D 111.3(3) . . ?
C00Q C00I C00P 110.2(3) . . ?
C00H C00J C00M 108.3(4) . . ?
C00X C00J C00H 118.3(7) . . ?
C00X C00J C00M 133.4(6) . . ?
C007 C00K H00L 108.6 . . ?
C007 C00K H00M 108.6 . . ?
H00L C00K H00M 107.6 . . ?
C00N C00K C007 114.5(4) . . ?
C00N C00K H00L 108.6 . . ?
C00N C00K H00M 108.6 . . ?
C009 C00L C00B 113.2(3) . . ?
C009 C00L H00N 108.9 . . ?
C009 C00L H00O 108.9 . . ?
C00B C00L H00N 108.9 . . ?
C00B C00L H00O 108.9 . . ?
H00N C00L H00O 107.7 . . ?
C00F C00M C00J 108.0(4) . . ?
C00F C00M C00U 119.8(6) . . ?
C00U C00M C00J 132.2(5) . . ?
C00I C00N H00P 109.2 . . ?
C00I C00N H00Q 109.2 . . ?
C00K C00N C00I 112.2(3) . . ?
C00K C00N H00P 109.2 . . ?
C00K C00N H00Q 109.2 . . ?
H00P C00N H00Q 107.9 . . ?
C00F C00O H00R 121.7 . . ?
C00Y C00O C00F 116.6(6) . . ?
C00Y C00O H00R 121.7 . . ?
C00I C00P H00S 107.0 . . ?
C00I C00P C00Z 103.1(4) . . ?
C00W C00P C00I 119.2(4) . . ?
C00W C00P H00S 107.0 . . ?
C00W C00P C00Z 112.9(4) . . ?
C00Z C00P H00S 107.0 . . ?
C00I C00Q H00T 109.5 . . ?
C00I C00Q H00U 109.5 . . ?
C00I C00Q H00V 109.5 . . ?
H00T C00Q H00U 109.5 . . ?
H00T C00Q H00V 109.5 . . ?
H00U C00Q H00V 109.5 . . ?
C00D C00R H00W 110.9 . . ?
C00D C00R H00X 110.9 . . ?
C00D C00R C00Z 104.3(4) . . ?
H00W C00R H00X 108.9 . . ?
C00Z C00R H00W 110.9 . . ?
C00Z C00R H00X 110.9 . . ?
C00H C00S H00Y 121.0 . . ?
C00H C00S C00V 118.1(5) . . ?
C00V C00S H00Y 121.0 . . ?
C00U C00T H00Z 119.7 . . ?
C00Y C00T H00Z 119.7 . . ?
C00Y C00T C00U 120.6(6) . . ?
C00M C00U H00 120.7 . . ?
C00T C00U C00M 118.7(6) . . ?
C00T C00U H00 120.7 . . ?
C00S C00V H0AA 120.2 . . ?
C00S C00V C010 119.6(7) . . ?
C010 C00V H0AA 120.2 . . ?
C00P C00W H1AA 107.4 . . ?
C00P C00W C012 110.4(5) . . ?
C011 C00W C00P 113.5(5) . . ?
C011 C00W H1AA 107.4 . . ?
C011 C00W C012 110.4(5) . . ?
C012 C00W H1AA 107.4 . . ?
C00J C00X H2AA 120.2 . . ?
C010 C00X C00J 119.7(6) . . ?
C010 C00X H2AA 120.2 . . ?
C00O C00Y H3AA 118.5 . . ?
C00T C00Y C00O 122.9(7) . . ?
C00T C00Y H3AA 118.5 . . ?
C00P C00Z H4AA 110.2 . . ?
C00P C00Z H 110.2 . . ?
C00R C00Z C00P 107.4(4) . . ?
C00R C00Z H4AA 110.2 . . ?
C00R C00Z H 110.2 . . ?
H4AA C00Z H 108.5 . . ?
C00V C010 H010 119.3 . . ?
C00X C010 C00V 121.5(6) . . ?
C00X C010 H010 119.3 . . ?
C00W C011 H01A 109.5 . . ?
C00W C011 H01B 109.5 . . ?
C00W C011 H01C 109.5 . . ?
H01A C011 H01B 109.5 . . ?
H01A C011 H01C 109.5 . . ?
H01B C011 H01C 109.5 . . ?
C00W C012 H01D 108.1 . . ?
C00W C012 H01E 108.1 . . ?
H01D C012 H01E 107.3 . . ?
C013 C012 C00W 117.0(6) . . ?
C013 C012 H01D 108.1 . . ?
C013 C012 H01E 108.1 . . ?
C012 C013 H01F 107.6 . . ?
C012 C013 H01G 107.6 . . ?
H01F C013 H01G 107.1 . . ?
C1 C013 C012 118.7(7) . . ?
C1 C013 H01F 107.6 . . ?
C1 C013 H01G 107.6 . . ?
C013 C1 H1A 106.2 . . ?
C013 C1 H1B 106.2 . . ?
H1A C1 H1B 106.4 . . ?
C0AA C1 C013 124.4(8) . . ?
C0AA C1 H1A 106.2 . . ?
C0AA C1 H1B 106.2 . . ?
C1 C0AA H0AB 111.2 . . ?
C1 C0AA C1AA 116.9(10) . . ?
C1 C0AA C2 106.4(10) . . ?
C1AA C0AA H0AB 111.2 . . ?
C1AA C0AA C2 99.0(8) . . ?
C2 C0AA H0AB 111.2 . . ?
C0AA C1AA H1AB 107.2 . . ?
C0AA C1AA H1AC 110.1 . . ?
C0AA C1AA H1AD 111.0 . . ?
H1AB C1AA H1AC 109.5 . . ?
H1AB C1AA H1AD 109.5 . . ?
H1AC C1AA H1AD 109.5 . . ?
C0AA C2 H2A 111.5 . . ?
C0AA C2 H2B 107.2 . . ?
C0AA C2 H2C 109.7 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.482
_oxdiff_exptl_absorpt_empirical_full_min 0.572
