# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 2345762'
loop_
_audit_author_name
_audit_author_address
'Yi Wang'
;Peking University
China
;
_audit_update_record             
;
2024-04-04 deposited with the CCDC.	2024-05-13 downloaded from the CCDC.
;
_audit_creation_date             2024-01-03
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C90 H140 N4 O2 Sm2'
_chemical_formula_sum            'C90 H140 N4 O2 Sm2'
_chemical_formula_weight         1610.75
_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'
Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.7862(7)
_cell_length_b                   13.2072(6)
_cell_length_c                   15.4523(6)
_cell_angle_alpha                64.913(4)
_cell_angle_beta                 70.485(4)
_cell_angle_gamma                61.214(5)
_cell_volume                     2043.3(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    179.99(10)
_cell_measurement_reflns_used    15829
_cell_measurement_theta_min      2.5420
_cell_measurement_theta_max      29.4120
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.471
_exptl_absorpt_correction_T_min  0.69295
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.22a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.19
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0264
_diffrn_reflns_av_unetI/netI     0.0383
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.912
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            26322
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.912
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.350
_diffrn_reflns_theta_min         1.913
_diffrn_ambient_temperature      179.99(10)
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.912
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9022
_reflns_number_total             10253
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.059
_refine_diff_density_min         -0.748
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     457
_refine_ls_number_reflns         10253
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0381
_refine_ls_R_factor_gt           0.0304
_refine_ls_restrained_S_all      1.083
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0416P)²+0.3700P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0745
_refine_ls_wR_factor_ref         0.0775
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 C39, C40
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
3. Uiso/Uaniso restraints and constraints
Uanis(C38) = Uanis(C40)
4. Others
 Sof(H42C)=Sof(H42D)=Sof(C43A)=Sof(H43C)=Sof(H43D)=Sof(H44C)=Sof(H44D)=1-FVAR(1)
 Sof(H42A)=Sof(H42B)=Sof(C43)=Sof(H43A)=Sof(H43B)=Sof(H44A)=Sof(H44B)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C12(H12), C17(H17), C28(H28), C33(H33)
5.b Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C15(H15A,H15B), C18(H18A,H18B), C20(H20A,H20B), C29(H29A,
 H29B), C31(H31A,H31B), C34(H34A,H34B), C36(H36A,H36B), C42(H42A,H42B),
 C42(H42C,H42D), C43(H43A,H43B), C43A(H43C,H43D), C44(H44A,H44B), C44(H44C,
 H44D), C45(H45A,H45B)
5.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C8(H8), C9(H9), C10(H10), C24(H24), C25(H25), C26(H26), C38(H38),
 C40(H40)
5.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C5(H5A,H5B,H5C), C14(H14A,H14B,H14C), C16(H16A,H16B,H16C),
 C19(H19A,H19B,H19C), C21(H21A,H21B,H21C), C30(H30A,H30B,H30C), C32(H32A,H32B,
 H32C), C35(H35A,H35B,H35C), C37(H37A,H37B,H37C), C41(H41A,H41B,H41C)
;
_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
Sm1 Sm 0.49368(2) 0.57875(2) 0.35021(2) 0.02172(5) Uani 1 1 d . . . . .
O1 O 0.38291(18) 0.51796(18) 0.28011(14) 0.0379(4) Uani 1 1 d . . . . .
N1 N 0.40695(17) 0.79708(17) 0.24358(14) 0.0229(4) Uani 1 1 d . . . . .
N2 N 0.64799(17) 0.58762(17) 0.19552(14) 0.0229(4) Uani 1 1 d . . . . .
C1 C 0.3476(2) 0.9662(2) 0.09140(19) 0.0337(6) Uani 1 1 d . . . . .
H1A H 0.284846 0.963186 0.070771 0.051 Uiso 1 1 calc R U . . .
H1B H 0.398177 1.000262 0.034331 0.051 Uiso 1 1 calc R U . . .
H1C H 0.309530 1.017788 0.133160 0.051 Uiso 1 1 calc R U . . .
C2 C 0.4260(2) 0.8377(2) 0.14739(17) 0.0242(5) Uani 1 1 d . . . . .
C3 C 0.5173(2) 0.7699(2) 0.08778(17) 0.0262(5) Uani 1 1 d . . . . .
H3 H 0.506375 0.803627 0.021982 0.031 Uiso 1 1 calc R U . . .
C4 C 0.6216(2) 0.6617(2) 0.10743(16) 0.0242(5) Uani 1 1 d . . . . .
C5 C 0.7099(2) 0.6351(2) 0.01724(17) 0.0338(6) Uani 1 1 d . . . . .
H5A H 0.791518 0.616249 0.023752 0.051 Uiso 1 1 calc R U . . .
H5B H 0.685624 0.706658 -0.039824 0.051 Uiso 1 1 calc R U . . .
H5C H 0.709240 0.565337 0.009801 0.051 Uiso 1 1 calc R U . . .
C6 C 0.3146(2) 0.8791(2) 0.29529(17) 0.0261(5) Uani 1 1 d . . . . .
C7 C 0.3504(2) 0.9296(2) 0.33909(18) 0.0284(5) Uani 1 1 d . . . . .
C8 C 0.2599(3) 1.0068(2) 0.3914(2) 0.0342(6) Uani 1 1 d . . . . .
H8 H 0.282380 1.041169 0.421624 0.041 Uiso 1 1 calc R U . . .
C9 C 0.1399(3) 1.0338(2) 0.3997(2) 0.0382(6) Uani 1 1 d . . . . .
H9 H 0.080272 1.086861 0.435043 0.046 Uiso 1 1 calc R U . . .
C10 C 0.1054(2) 0.9841(2) 0.35706(19) 0.0343(6) Uani 1 1 d . . . . .
H10 H 0.021837 1.004222 0.362800 0.041 Uiso 1 1 calc R U . . .
C11 C 0.1909(2) 0.9048(2) 0.30554(18) 0.0272(5) Uani 1 1 d . . . . .
C12 C 0.4823(2) 0.9056(2) 0.32693(18) 0.0304(5) Uani 1 1 d . . . . .
H12 H 0.530777 0.819744 0.326040 0.036 Uiso 1 1 calc R U . . .
C13 C 0.5216(3) 0.9881(3) 0.2283(2) 0.0404(7) Uani 1 1 d . . . . .
H13A H 0.607802 0.970337 0.222647 0.048 Uiso 1 1 calc R U . . .
H13B H 0.514941 0.967734 0.176244 0.048 Uiso 1 1 calc R U . . .
C14 C 0.4481(4) 1.1236(3) 0.2128(3) 0.0598(9) Uani 1 1 d . . . . .
H14A H 0.476027 1.170142 0.147885 0.090 Uiso 1 1 calc R U . . .
H14B H 0.458355 1.145962 0.261433 0.090 Uiso 1 1 calc R U . . .
H14C H 0.362390 1.142197 0.219025 0.090 Uiso 1 1 calc R U . . .
C15 C 0.5129(3) 0.9144(3) 0.4110(2) 0.0386(6) Uani 1 1 d . . . . .
H15A H 0.481718 1.001387 0.404926 0.046 Uiso 1 1 calc R U . . .
H15B H 0.470916 0.874720 0.472891 0.046 Uiso 1 1 calc R U . . .
C16 C 0.6474(3) 0.8557(3) 0.4145(3) 0.0515(8) Uani 1 1 d . . . . .
H16A H 0.689245 0.897348 0.355006 0.077 Uiso 1 1 calc R U . . .
H16B H 0.679230 0.769535 0.420247 0.077 Uiso 1 1 calc R U . . .
H16C H 0.660589 0.862217 0.470541 0.077 Uiso 1 1 calc R U . . .
C17 C 0.1495(2) 0.8521(2) 0.25921(19) 0.0296(5) Uani 1 1 d . . . . .
H17 H 0.220788 0.816242 0.213071 0.035 Uiso 1 1 calc R U . . .
C18 C 0.0495(2) 0.9515(3) 0.1986(2) 0.0372(6) Uani 1 1 d . . . . .
H18A H -0.025522 0.982354 0.243049 0.045 Uiso 1 1 calc R U . . .
H18B H 0.074035 1.020274 0.157254 0.045 Uiso 1 1 calc R U . . .
C19 C 0.0223(3) 0.9097(3) 0.1349(2) 0.0558(9) Uani 1 1 d . . . . .
H19A H 0.095606 0.880121 0.089681 0.084 Uiso 1 1 calc R U . . .
H19B H -0.041133 0.978128 0.098289 0.084 Uiso 1 1 calc R U . . .
H19C H -0.005383 0.843820 0.175136 0.084 Uiso 1 1 calc R U . . .
C20 C 0.1131(2) 0.7465(2) 0.3341(2) 0.0349(6) Uani 1 1 d . . . . .
H20A H 0.102842 0.705791 0.298310 0.042 Uiso 1 1 calc R U . . .
H20B H 0.180978 0.686054 0.370169 0.042 Uiso 1 1 calc R U . . .
C21 C -0.0015(3) 0.7807(3) 0.4074(2) 0.0482(8) Uani 1 1 d . . . . .
H21A H -0.070319 0.839271 0.373207 0.072 Uiso 1 1 calc R U . . .
H21B H 0.008336 0.817422 0.446002 0.072 Uiso 1 1 calc R U . . .
H21C H -0.016321 0.707395 0.450289 0.072 Uiso 1 1 calc R U . . .
C22 C 0.7693(2) 0.4956(2) 0.20015(16) 0.0246(5) Uani 1 1 d . . . . .
C23 C 0.8006(2) 0.3820(2) 0.19162(18) 0.0296(5) Uani 1 1 d . . . . .
C24 C 0.9205(2) 0.2979(2) 0.1947(2) 0.0380(6) Uani 1 1 d . . . . .
H24 H 0.942714 0.220860 0.189118 0.046 Uiso 1 1 calc R U . . .
C25 C 1.0064(3) 0.3223(3) 0.2052(2) 0.0430(7) Uani 1 1 d . . . . .
H25 H 1.087479 0.263519 0.206232 0.052 Uiso 1 1 calc R U . . .
C26 C 0.9749(2) 0.4336(3) 0.2145(2) 0.0403(7) Uani 1 1 d . . . . .
H26 H 1.035266 0.450893 0.221193 0.048 Uiso 1 1 calc R U . . .
C27 C 0.8559(2) 0.5213(2) 0.21426(18) 0.0304(5) Uani 1 1 d . . . . .
C28 C 0.7094(2) 0.3515(2) 0.1758(2) 0.0347(6) Uani 1 1 d . . . . .
H28 H 0.642499 0.431293 0.150468 0.042 Uiso 1 1 calc R U . . .
C29 C 0.7623(3) 0.2896(3) 0.0965(2) 0.0440(7) Uani 1 1 d . . . . .
H29A H 0.799018 0.339468 0.037993 0.053 Uiso 1 1 calc R U . . .
H29B H 0.827665 0.208940 0.119608 0.053 Uiso 1 1 calc R U . . .
C30 C 0.6714(4) 0.2723(4) 0.0687(3) 0.0683(11) Uani 1 1 d . . . . .
H30A H 0.707709 0.246460 0.010811 0.102 Uiso 1 1 calc R U . . .
H30B H 0.600408 0.349413 0.054955 0.102 Uiso 1 1 calc R U . . .
H30C H 0.646716 0.209889 0.122098 0.102 Uiso 1 1 calc R U . . .
C31 C 0.6512(3) 0.2802(3) 0.2693(2) 0.0401(7) Uani 1 1 d . . . . .
H31A H 0.618999 0.324710 0.316626 0.048 Uiso 1 1 calc R U . . .
H31B H 0.581585 0.279265 0.255370 0.048 Uiso 1 1 calc R U . . .
C32 C 0.7325(3) 0.1504(3) 0.3162(3) 0.0556(9) Uani 1 1 d . . . . .
H32A H 0.763207 0.104096 0.271087 0.083 Uiso 1 1 calc R U . . .
H32B H 0.686552 0.113104 0.375238 0.083 Uiso 1 1 calc R U . . .
H32C H 0.800625 0.149662 0.332609 0.083 Uiso 1 1 calc R U . . .
C33 C 0.8233(2) 0.6423(2) 0.2279(2) 0.0334(6) Uani 1 1 d . . . . .
H33 H 0.740851 0.663883 0.267889 0.040 Uiso 1 1 calc R U . . .
C34 C 0.8145(3) 0.7479(3) 0.1315(2) 0.0415(7) Uani 1 1 d . . . . .
H34A H 0.747259 0.762407 0.103653 0.050 Uiso 1 1 calc R U . . .
H34B H 0.793951 0.822691 0.145221 0.050 Uiso 1 1 calc R U . . .
C35 C 0.9282(3) 0.7274(3) 0.0563(2) 0.0548(9) Uani 1 1 d . . . . .
H35A H 0.915365 0.799532 -0.001676 0.082 Uiso 1 1 calc R U . . .
H35B H 0.947133 0.656288 0.039178 0.082 Uiso 1 1 calc R U . . .
H35C H 0.995633 0.713243 0.082741 0.082 Uiso 1 1 calc R U . . .
C36 C 0.9077(3) 0.6361(3) 0.2830(2) 0.0403(7) Uani 1 1 d . . . . .
H36A H 0.989384 0.618238 0.243266 0.048 Uiso 1 1 calc R U . . .
H36B H 0.878821 0.717667 0.288556 0.048 Uiso 1 1 calc R U . . .
C37 C 0.9194(3) 0.5434(3) 0.3835(2) 0.0512(8) Uani 1 1 d . . . . .
H37A H 0.942917 0.462539 0.380194 0.077 Uiso 1 1 calc R U . . .
H37B H 0.841579 0.565964 0.426482 0.077 Uiso 1 1 calc R U . . .
H37C H 0.981135 0.541905 0.408727 0.077 Uiso 1 1 calc R U . . .
C38 C 0.4815(2) 0.6157(2) 0.50154(17) 0.0308(4) Uani 1 1 d . . . . .
H38 H 0.468636 0.693483 0.499924 0.037 Uiso 1 1 calc R U . . .
C39 C 0.3770(2) 0.5883(2) 0.52205(19) 0.0343(6) Uani 1 1 d . U . . .
C40 C 0.3932(2) 0.4719(2) 0.51694(17) 0.0308(4) Uani 1 1 d . U . . .
H40 H 0.325868 0.454482 0.525188 0.037 Uiso 1 1 calc R U . . .
C41 C 0.2511(3) 0.6808(3) 0.5438(2) 0.0454(8) Uani 1 1 d . . . . .
H41A H 0.250844 0.762885 0.513400 0.068 Uiso 1 1 calc R U . . .
H41B H 0.226933 0.664051 0.614040 0.068 Uiso 1 1 calc R U . . .
H41C H 0.194145 0.675549 0.518071 0.068 Uiso 1 1 calc R U . . .
C42 C 0.3649(3) 0.5625(3) 0.1812(2) 0.0424(7) Uani 1 1 d . . . . .
H42A H 0.440691 0.562236 0.135533 0.051 Uiso 0.679(17) 1 calc R U P A 1
H42B H 0.301306 0.646192 0.165458 0.051 Uiso 0.679(17) 1 calc R U P A 1
H42C H 0.441282 0.524430 0.141007 0.051 Uiso 0.321(17) 1 calc R U P A 2
H42D H 0.341075 0.651849 0.155307 0.051 Uiso 0.321(17) 1 calc R U P A 2
C43 C 0.3254(9) 0.4719(9) 0.1779(4) 0.055(2) Uani 0.679(17) 1 d . . P A 1
H43A H 0.266400 0.513705 0.132888 0.066 Uiso 0.679(17) 1 calc R U P A 1
H43B H 0.396089 0.406269 0.155367 0.066 Uiso 0.679(17) 1 calc R U P A 1
C43A C 0.2710(12) 0.5337(14) 0.1767(7) 0.035(3) Uani 0.321(17) 1 d . . P A 2
H43C H 0.290673 0.510173 0.118451 0.042 Uiso 0.321(17) 1 calc R U P A 2
H43D H 0.191442 0.603411 0.176587 0.042 Uiso 0.321(17) 1 calc R U P A 2
C44 C 0.2724(4) 0.4234(3) 0.2719(3) 0.0614(10) Uani 1 1 d . . . . .
H44A H 0.288906 0.337411 0.284690 0.074 Uiso 0.679(17) 1 calc R U P A 1
H44B H 0.183777 0.470377 0.280848 0.074 Uiso 0.679(17) 1 calc R U P A 1
H44C H 0.189183 0.428252 0.301340 0.074 Uiso 0.321(17) 1 calc R U P A 2
H44D H 0.321141 0.345345 0.257720 0.074 Uiso 0.321(17) 1 calc R U P A 2
C45 C 0.3268(3) 0.4317(3) 0.3380(2) 0.0434(7) Uani 1 1 d . . . . .
H45A H 0.263738 0.460347 0.390441 0.052 Uiso 1 1 calc R U . . .
H45B H 0.387975 0.350934 0.367459 0.052 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sm1 O1 2.5848(18) . ?
Sm1 N1 2.5242(19) . ?
Sm1 N2 2.5405(19) . ?
Sm1 C38 2.526(2) . ?
Sm1 C38 2.580(2) 2_666 ?
Sm1 C39 2.544(3) 2_666 ?
Sm1 C39 2.598(3) . ?
Sm1 C40 2.595(2) . ?
Sm1 C40 2.577(3) 2_666 ?
O1 C42 1.441(3) . ?
O1 C45 1.452(3) . ?
N1 C2 1.328(3) . ?
N1 C6 1.441(3) . ?
N2 C4 1.336(3) . ?
N2 C22 1.440(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.527(3) . ?
C2 C3 1.409(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.407(3) . ?
C4 C5 1.524(3) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.412(3) . ?
C6 C11 1.415(3) . ?
C7 C8 1.403(3) . ?
C7 C12 1.518(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.371(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.378(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.396(3) . ?
C11 C17 1.520(3) . ?
C12 H12 1.0000 . ?
C12 C13 1.540(4) . ?
C12 C15 1.539(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.520(4) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.518(4) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17 1.0000 . ?
C17 C18 1.541(4) . ?
C17 C20 1.549(4) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.506(4) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.524(4) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.408(3) . ?
C22 C27 1.407(4) . ?
C23 C24 1.396(4) . ?
C23 C28 1.519(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.358(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.383(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.399(4) . ?
C27 C33 1.536(4) . ?
C28 H28 1.0000 . ?
C28 C29 1.547(4) . ?
C28 C31 1.526(4) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.504(5) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.510(4) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33 1.0000 . ?
C33 C34 1.541(4) . ?
C33 C36 1.537(4) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.515(4) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.516(4) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38 0.9500 . ?
C38 C39 1.450(4) . ?
C38 C40 1.476(4) 2_666 ?
C39 C40 1.482(4) . ?
C39 C41 1.513(4) . ?
C40 H40 0.9500 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 H42C 0.9900 . ?
C42 H42D 0.9900 . ?
C42 C43 1.531(7) . ?
C42 C43A 1.452(10) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.396(7) . ?
C43A H43C 0.9900 . ?
C43A H43D 0.9900 . ?
C43A C44 1.569(13) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 H44C 0.9900 . ?
C44 H44D 0.9900 . ?
C44 C45 1.476(4) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Sm1 C39 107.78(8) . . ?
O1 Sm1 C40 84.53(7) . . ?
N1 Sm1 O1 90.70(6) . . ?
N1 Sm1 N2 75.92(6) . . ?
N1 Sm1 C38 160.75(8) . 2_666 ?
N1 Sm1 C38 99.14(7) . . ?
N1 Sm1 C39 103.23(7) . . ?
N1 Sm1 C39 151.80(8) . 2_666 ?
N1 Sm1 C40 118.75(7) . 2_666 ?
N1 Sm1 C40 127.99(7) . . ?
N2 Sm1 O1 89.70(6) . . ?
N2 Sm1 C38 123.31(7) . 2_666 ?
N2 Sm1 C39 102.53(7) . 2_666 ?
N2 Sm1 C39 162.52(8) . . ?
N2 Sm1 C40 105.11(7) . 2_666 ?
N2 Sm1 C40 155.33(7) . . ?
C38 Sm1 O1 90.35(7) 2_666 . ?
C38 Sm1 O1 140.59(7) . . ?
C38 Sm1 N2 129.69(8) . . ?
C38 Sm1 C38 68.58(10) . 2_666 ?
C38 Sm1 C39 58.30(8) 2_666 . ?
C38 Sm1 C39 32.83(9) . . ?
C38 Sm1 C39 59.66(8) . 2_666 ?
C38 Sm1 C40 59.39(8) . . ?
C38 Sm1 C40 33.14(8) 2_666 . ?
C38 Sm1 C40 33.60(8) . 2_666 ?
C39 Sm1 O1 117.49(8) 2_666 . ?
C39 Sm1 C38 32.86(9) 2_666 2_666 ?
C39 Sm1 C39 69.76(9) 2_666 . ?
C39 Sm1 C40 60.01(8) 2_666 . ?
C39 Sm1 C40 33.63(8) 2_666 2_666 ?
C40 Sm1 O1 149.24(7) 2_666 . ?
C40 Sm1 C38 58.94(8) 2_666 2_666 ?
C40 Sm1 C39 33.17(8) . . ?
C40 Sm1 C39 59.55(8) 2_666 . ?
C40 Sm1 C40 70.70(10) 2_666 . ?
C42 O1 Sm1 127.23(17) . . ?
C42 O1 C45 109.2(2) . . ?
C45 O1 Sm1 123.54(16) . . ?
C2 N1 Sm1 126.65(15) . . ?
C2 N1 C6 118.79(19) . . ?
C6 N1 Sm1 113.87(14) . . ?
C4 N2 Sm1 124.58(15) . . ?
C4 N2 C22 116.71(18) . . ?
C22 N2 Sm1 118.11(14) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
N1 C2 C1 121.3(2) . . ?
N1 C2 C3 124.9(2) . . ?
C3 C2 C1 113.8(2) . . ?
C2 C3 H3 114.0 . . ?
C4 C3 C2 132.1(2) . . ?
C4 C3 H3 114.0 . . ?
N2 C4 C3 125.5(2) . . ?
N2 C4 C5 120.4(2) . . ?
C3 C4 C5 114.1(2) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 N1 118.6(2) . . ?
C7 C6 C11 120.5(2) . . ?
C11 C6 N1 120.9(2) . . ?
C6 C7 C12 121.3(2) . . ?
C8 C7 C6 118.1(2) . . ?
C8 C7 C12 120.6(2) . . ?
C7 C8 H8 119.3 . . ?
C9 C8 C7 121.5(3) . . ?
C9 C8 H8 119.3 . . ?
C8 C9 H9 119.9 . . ?
C8 C9 C10 120.2(2) . . ?
C10 C9 H9 119.9 . . ?
C9 C10 H10 119.4 . . ?
C9 C10 C11 121.2(3) . . ?
C11 C10 H10 119.4 . . ?
C6 C11 C17 121.8(2) . . ?
C10 C11 C6 118.5(2) . . ?
C10 C11 C17 119.7(2) . . ?
C7 C12 H12 106.8 . . ?
C7 C12 C13 110.7(2) . . ?
C7 C12 C15 113.7(2) . . ?
C13 C12 H12 106.8 . . ?
C15 C12 H12 106.8 . . ?
C15 C12 C13 111.7(2) . . ?
C12 C13 H13A 108.7 . . ?
C12 C13 H13B 108.7 . . ?
H13A C13 H13B 107.6 . . ?
C14 C13 C12 114.1(2) . . ?
C14 C13 H13A 108.7 . . ?
C14 C13 H13B 108.7 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 108.9 . . ?
C12 C15 H15B 108.9 . . ?
H15A C15 H15B 107.7 . . ?
C16 C15 C12 113.5(2) . . ?
C16 C15 H15A 108.9 . . ?
C16 C15 H15B 108.9 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C11 C17 H17 106.6 . . ?
C11 C17 C18 112.0(2) . . ?
C11 C17 C20 112.2(2) . . ?
C18 C17 H17 106.6 . . ?
C18 C17 C20 112.3(2) . . ?
C20 C17 H17 106.6 . . ?
C17 C18 H18A 108.6 . . ?
C17 C18 H18B 108.6 . . ?
H18A C18 H18B 107.6 . . ?
C19 C18 C17 114.5(2) . . ?
C19 C18 H18A 108.6 . . ?
C19 C18 H18B 108.6 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 108.2 . . ?
C17 C20 H20B 108.2 . . ?
H20A C20 H20B 107.3 . . ?
C21 C20 C17 116.6(2) . . ?
C21 C20 H20A 108.2 . . ?
C21 C20 H20B 108.2 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 N2 121.0(2) . . ?
C27 C22 N2 118.4(2) . . ?
C27 C22 C23 120.6(2) . . ?
C22 C23 C28 121.9(2) . . ?
C24 C23 C22 118.0(2) . . ?
C24 C23 C28 120.1(2) . . ?
C23 C24 H24 118.8 . . ?
C25 C24 C23 122.4(3) . . ?
C25 C24 H24 118.8 . . ?
C24 C25 H25 120.3 . . ?
C24 C25 C26 119.4(3) . . ?
C26 C25 H25 120.3 . . ?
C25 C26 H26 119.3 . . ?
C25 C26 C27 121.5(3) . . ?
C27 C26 H26 119.3 . . ?
C22 C27 C33 121.8(2) . . ?
C26 C27 C22 118.2(2) . . ?
C26 C27 C33 120.0(2) . . ?
C23 C28 H28 106.2 . . ?
C23 C28 C29 112.1(2) . . ?
C23 C28 C31 113.2(2) . . ?
C29 C28 H28 106.2 . . ?
C31 C28 H28 106.2 . . ?
C31 C28 C29 112.4(2) . . ?
C28 C29 H29A 108.7 . . ?
C28 C29 H29B 108.7 . . ?
H29A C29 H29B 107.6 . . ?
C30 C29 C28 114.3(3) . . ?
C30 C29 H29A 108.7 . . ?
C30 C29 H29B 108.7 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 108.3 . . ?
C28 C31 H31B 108.3 . . ?
H31A C31 H31B 107.4 . . ?
C32 C31 C28 116.1(2) . . ?
C32 C31 H31A 108.3 . . ?
C32 C31 H31B 108.3 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C27 C33 H33 106.7 . . ?
C27 C33 C34 112.6(2) . . ?
C27 C33 C36 114.3(2) . . ?
C34 C33 H33 106.7 . . ?
C36 C33 H33 106.7 . . ?
C36 C33 C34 109.4(2) . . ?
C33 C34 H34A 108.5 . . ?
C33 C34 H34B 108.5 . . ?
H34A C34 H34B 107.5 . . ?
C35 C34 C33 115.0(3) . . ?
C35 C34 H34A 108.5 . . ?
C35 C34 H34B 108.5 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 108.1 . . ?
C33 C36 H36B 108.1 . . ?
H36A C36 H36B 107.3 . . ?
C37 C36 C33 116.7(2) . . ?
C37 C36 H36A 108.1 . . ?
C37 C36 H36B 108.1 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
Sm1 C38 Sm1 111.42(10) . 2_666 ?
Sm1 C38 H38 121.1 . . ?
Sm1 C38 H38 127.5 2_666 . ?
C39 C38 Sm1 72.22(14) . 2_666 ?
C39 C38 Sm1 76.31(15) . . ?
C39 C38 H38 118.5 . . ?
C39 C38 C40 122.9(2) . 2_666 ?
C40 C38 Sm1 75.11(14) 2_666 . ?
C40 C38 Sm1 73.99(14) 2_666 2_666 ?
C40 C38 H38 118.5 2_666 . ?
Sm1 C39 Sm1 110.24(9) 2_666 . ?
C38 C39 Sm1 70.86(14) . . ?
C38 C39 Sm1 74.92(15) . 2_666 ?
C38 C39 C40 119.9(2) . . ?
C38 C39 C41 120.1(3) . . ?
C40 C39 Sm1 74.41(14) . 2_666 ?
C40 C39 Sm1 73.30(14) . . ?
C40 C39 C41 120.0(3) . . ?
C41 C39 Sm1 124.45(18) . 2_666 ?
C41 C39 Sm1 125.29(18) . . ?
Sm1 C40 Sm1 109.30(10) 2_666 . ?
Sm1 C40 H40 123.6 . . ?
Sm1 C40 H40 127.1 2_666 . ?
C38 C40 Sm1 71.29(14) 2_666 2_666 ?
C38 C40 Sm1 72.87(14) 2_666 . ?
C38 C40 C39 117.0(2) 2_666 . ?
C38 C40 H40 121.5 2_666 . ?
C39 C40 Sm1 73.54(14) . . ?
C39 C40 Sm1 71.96(15) . 2_666 ?
C39 C40 H40 121.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O1 C42 H42A 111.1 . . ?
O1 C42 H42B 111.1 . . ?
O1 C42 H42C 109.7 . . ?
O1 C42 H42D 109.7 . . ?
O1 C42 C43 103.3(3) . . ?
O1 C42 C43A 109.8(5) . . ?
H42A C42 H42B 109.1 . . ?
H42C C42 H42D 108.2 . . ?
C43 C42 H42A 111.1 . . ?
C43 C42 H42B 111.1 . . ?
C43A C42 H42C 109.7 . . ?
C43A C42 H42D 109.7 . . ?
C42 C43 H43A 110.3 . . ?
C42 C43 H43B 110.3 . . ?
H43A C43 H43B 108.6 . . ?
C44 C43 C42 106.9(4) . . ?
C44 C43 H43A 110.3 . . ?
C44 C43 H43B 110.3 . . ?
C42 C43A H43C 111.3 . . ?
C42 C43A H43D 111.3 . . ?
C42 C43A C44 102.2(7) . . ?
H43C C43A H43D 109.2 . . ?
C44 C43A H43C 111.3 . . ?
C44 C43A H43D 111.3 . . ?
C43 C44 H44A 110.4 . . ?
C43 C44 H44B 110.4 . . ?
C43 C44 C45 106.6(4) . . ?
C43A C44 H44C 110.4 . . ?
C43A C44 H44D 110.4 . . ?
H44A C44 H44B 108.6 . . ?
H44C C44 H44D 108.6 . . ?
C45 C44 C43A 106.4(4) . . ?
C45 C44 H44A 110.4 . . ?
C45 C44 H44B 110.4 . . ?
C45 C44 H44C 110.4 . . ?
C45 C44 H44D 110.4 . . ?
O1 C45 C44 106.8(3) . . ?
O1 C45 H45A 110.4 . . ?
O1 C45 H45B 110.4 . . ?
C44 C45 H45A 110.4 . . ?
C44 C45 H45B 110.4 . . ?
H45A C45 H45B 108.6 . . ?

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
Sm1 O1 C42 C43 165.6(4) . . . . ?
Sm1 O1 C42 C43A -163.9(7) . . . . ?
Sm1 O1 C45 C44 179.3(2) . . . . ?
Sm1 N1 C2 C1 166.44(18) . . . . ?
Sm1 N1 C2 C3 -13.8(3) . . . . ?
Sm1 N1 C6 C7 84.9(2) . . . . ?
Sm1 N1 C6 C11 -92.5(2) . . . . ?
Sm1 N2 C4 C3 21.3(3) . . . . ?
Sm1 N2 C4 C5 -161.17(18) . . . . ?
Sm1 N2 C22 C23 85.0(2) . . . . ?
Sm1 N2 C22 C27 -94.5(2) . . . . ?
Sm1 C38 C39 Sm1 -118.22(7) 2_666 . . . ?
Sm1 C38 C39 Sm1 118.22(7) . . . 2_666 ?
Sm1 C38 C39 C40 56.6(2) . . . . ?
Sm1 C38 C39 C40 -61.6(2) 2_666 . . . ?
Sm1 C38 C39 C41 121.4(2) 2_666 . . . ?
Sm1 C38 C39 C41 -120.4(2) . . . . ?
Sm1 C39 C40 Sm1 -117.31(8) 2_666 . . . ?
Sm1 C39 C40 Sm1 117.31(8) . . . 2_666 ?
Sm1 C39 C40 C38 -57.00(19) 2_666 . . 2_666 ?
Sm1 C39 C40 C38 60.31(19) . . . 2_666 ?
O1 C42 C43 C44 26.0(7) . . . . ?
O1 C42 C43A C44 -22.8(10) . . . . ?
N1 C2 C3 C4 -15.0(4) . . . . ?
N1 C6 C7 C8 -178.4(2) . . . . ?
N1 C6 C7 C12 4.1(3) . . . . ?
N1 C6 C11 C10 179.5(2) . . . . ?
N1 C6 C11 C17 -2.7(3) . . . . ?
N2 C22 C23 C24 178.6(2) . . . . ?
N2 C22 C23 C28 0.9(4) . . . . ?
N2 C22 C27 C26 -177.3(2) . . . . ?
N2 C22 C27 C33 1.9(3) . . . . ?
C1 C2 C3 C4 164.8(3) . . . . ?
C2 N1 C6 C7 -103.9(3) . . . . ?
C2 N1 C6 C11 78.7(3) . . . . ?
C2 C3 C4 N2 10.4(5) . . . . ?
C2 C3 C4 C5 -167.3(3) . . . . ?
C4 N2 C22 C23 -86.5(3) . . . . ?
C4 N2 C22 C27 94.0(3) . . . . ?
C6 N1 C2 C1 -3.5(3) . . . . ?
C6 N1 C2 C3 176.3(2) . . . . ?
C6 C7 C8 C9 -0.4(4) . . . . ?
C6 C7 C12 C13 79.8(3) . . . . ?
C6 C7 C12 C15 -153.5(2) . . . . ?
C6 C11 C17 C18 -128.1(2) . . . . ?
C6 C11 C17 C20 104.5(3) . . . . ?
C7 C6 C11 C10 2.1(4) . . . . ?
C7 C6 C11 C17 179.9(2) . . . . ?
C7 C8 C9 C10 0.5(4) . . . . ?
C7 C12 C13 C14 58.4(3) . . . . ?
C7 C12 C15 C16 163.1(2) . . . . ?
C8 C7 C12 C13 -97.7(3) . . . . ?
C8 C7 C12 C15 29.0(3) . . . . ?
C8 C9 C10 C11 0.7(4) . . . . ?
C9 C10 C11 C6 -2.0(4) . . . . ?
C9 C10 C11 C17 -179.8(2) . . . . ?
C10 C11 C17 C18 49.7(3) . . . . ?
C10 C11 C17 C20 -77.7(3) . . . . ?
C11 C6 C7 C8 -0.9(4) . . . . ?
C11 C6 C7 C12 -178.5(2) . . . . ?
C11 C17 C18 C19 168.2(2) . . . . ?
C11 C17 C20 C21 69.0(3) . . . . ?
C12 C7 C8 C9 177.2(2) . . . . ?
C13 C12 C15 C16 -70.7(3) . . . . ?
C15 C12 C13 C14 -69.3(3) . . . . ?
C18 C17 C20 C21 -58.2(3) . . . . ?
C20 C17 C18 C19 -64.4(3) . . . . ?
C22 N2 C4 C3 -167.8(2) . . . . ?
C22 N2 C4 C5 9.7(3) . . . . ?
C22 C23 C24 C25 -0.1(4) . . . . ?
C22 C23 C28 C29 135.0(3) . . . . ?
C22 C23 C28 C31 -96.6(3) . . . . ?
C22 C27 C33 C34 -78.7(3) . . . . ?
C22 C27 C33 C36 155.6(2) . . . . ?
C23 C22 C27 C26 3.3(4) . . . . ?
C23 C22 C27 C33 -177.5(2) . . . . ?
C23 C24 C25 C26 0.8(5) . . . . ?
C23 C28 C29 C30 -172.4(3) . . . . ?
C23 C28 C31 C32 -69.9(3) . . . . ?
C24 C23 C28 C29 -42.7(3) . . . . ?
C24 C23 C28 C31 85.7(3) . . . . ?
C24 C25 C26 C27 0.7(5) . . . . ?
C25 C26 C27 C22 -2.6(4) . . . . ?
C25 C26 C27 C33 178.1(3) . . . . ?
C26 C27 C33 C34 100.5(3) . . . . ?
C26 C27 C33 C36 -25.2(4) . . . . ?
C27 C22 C23 C24 -1.9(4) . . . . ?
C27 C22 C23 C28 -179.7(2) . . . . ?
C27 C33 C34 C35 -57.9(3) . . . . ?
C27 C33 C36 C37 -57.3(3) . . . . ?
C28 C23 C24 C25 177.6(3) . . . . ?
C29 C28 C31 C32 58.3(4) . . . . ?
C31 C28 C29 C30 58.7(4) . . . . ?
C34 C33 C36 C37 175.3(2) . . . . ?
C36 C33 C34 C35 70.4(3) . . . . ?
C38 C39 C40 Sm1 61.9(2) . . . 2_666 ?
C38 C39 C40 Sm1 -55.4(2) . . . . ?
C38 C39 C40 C38 4.9(4) . . . 2_666 ?
C40 C38 C39 Sm1 -61.8(2) 2_666 . . . ?
C40 C38 C39 Sm1 56.4(2) 2_666 . . 2_666 ?
C40 C38 C39 C40 -5.2(4) 2_666 . . . ?
C40 C38 C39 C41 177.8(2) 2_666 . . . ?
C41 C39 C40 Sm1 -121.1(2) . . . 2_666 ?
C41 C39 C40 Sm1 121.6(2) . . . . ?
C41 C39 C40 C38 -178.1(2) . . . 2_666 ?
C42 O1 C45 C44 0.0(3) . . . . ?
C42 C43 C44 C45 -26.4(8) . . . . ?
C42 C43A C44 C45 22.3(9) . . . . ?
C43 C44 C45 O1 16.9(6) . . . . ?
C43A C44 C45 O1 -13.9(7) . . . . ?
C45 O1 C42 C43 -15.1(5) . . . . ?
C45 O1 C42 C43A 15.4(7) . . . . ?

_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_3_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2345763'
loop_
_audit_author_name
_audit_author_address
'Yi Wang'
;Peking University
China
;
_audit_update_record             
;
2024-04-04 deposited with the CCDC.	2024-05-13 downloaded from the CCDC.
;
_audit_creation_date             2024-02-04
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C53 H67 N2 Sm'
_chemical_formula_sum            'C53 H67 N2 Sm'
_chemical_formula_weight         882.43
_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'
Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.8737(4)
_cell_length_b                   11.7593(5)
_cell_length_c                   18.5401(8)
_cell_angle_alpha                98.600(4)
_cell_angle_beta                 93.568(3)
_cell_angle_gamma                92.844(3)
_cell_volume                     2335.30(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    19909
_cell_measurement_temperature    180.00(10)
_cell_measurement_theta_max      29.8240
_cell_measurement_theta_min      1.7500
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.292
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.43735
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.93a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'orange red'
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             922
_exptl_crystal_size_max          0.62
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.29
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0675
_diffrn_reflns_av_unetI/netI     0.0597
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.839
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            31410
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.839
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.716
_diffrn_reflns_theta_min         1.755
_diffrn_ambient_temperature      180.00
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.839
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10567
_reflns_number_total             12197
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.393
_refine_diff_density_min         -1.321
_refine_diff_density_rms         0.114
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     558
_refine_ls_number_reflns         12197
_refine_ls_number_restraints     72
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_gt           0.0412
_refine_ls_restrained_S_all      1.126
_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)+(0.0482P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1036
_refine_ls_wR_factor_ref         0.1071
_refine_special_details          ?
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
C01G \\sim C01K \\sim C13 \\sim C14 \\sim C15 \\sim C16 \\sim C54 \\sim C55:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
2. Others
 Sof(C01G)=Sof(H01A)=Sof(H01B)=Sof(C01K)=Sof(H01C)=Sof(H01D)=Sof(H01E)=
 Sof(H12A)=Sof(C54)=Sof(H54A)=Sof(H54B)=Sof(H54C)=Sof(C55)=Sof(H55A)=Sof(H55B)=
 1-FVAR(1)
 Sof(H12)=Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(H14C)=
 Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(H16C)=FVAR(1)
3.a Ternary CH refined with riding coordinates:
 C12(H12A), C12(H12), C17(H17), C28(H28), C33(H33)
3.b Secondary CH2 refined with riding coordinates:
 C01G(H01A,H01B), C13(H13A,H13B), C15(H15A,H15B), C18(H18A,H18B), C20(H20A,
 H20B), C29(H29A,H29B), C31(H31A,H31B), C34(H34A,H34B), C36(H36A,H36B),
 C55(H55A,H55B)
3.c Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C10(H10), C24(H24), C25(H25), C26(H26), C39(H39), C40(H40),
 C41(H41), C42(H42), C43(H43), C49(H49), C50(H50), C51(H51), C52(H52), C53(H53)
3.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C01K(H01C,H01D,H01E), C5(H5A,H5B,H5C), C14(H14A,H14B,H14C),
 C16(H16A,H16B,H16C), C19(H19A,H19B,H19C), C21(H21A,H21B,H21C), C30(H30A,H30B,
 H30C), C32(H32A,H32B,H32C), C35(H35A,H35B,H35C), C37(H37A,H37B,H37C), C54(H54A,
 H54B,H54C)
;
_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
Sm1 Sm 0.58333(2) 0.20855(2) 0.26945(2) 0.03383(6) Uani 1 1 d . . . . .
N1 N 0.6805(2) 0.25194(18) 0.16401(11) 0.0301(4) Uani 1 1 d . . . . .
N2 N 0.4867(2) 0.38412(19) 0.26297(11) 0.0334(5) Uani 1 1 d . . . . .
C1 C 0.5784(3) 0.1862(3) 0.03955(14) 0.0460(7) Uani 1 1 d . . . . .
H1A H 0.660726 0.159704 0.029894 0.069 Uiso 1 1 calc R U . . .
H1B H 0.556927 0.242220 0.007368 0.069 Uiso 1 1 calc R U . . .
H1C H 0.517799 0.120282 0.030255 0.069 Uiso 1 1 calc R U . . .
C01G C 0.9105(12) 0.0392(9) 0.2446(6) 0.061(2) Uani 0.464(5) 1 d . U P A 2
H01A H 0.990709 0.028725 0.222695 0.073 Uiso 0.464(5) 1 calc R U P A 2
H01B H 0.917280 0.113839 0.277735 0.073 Uiso 0.464(5) 1 calc R U P A 2
C01K C 0.8867(9) -0.0551(8) 0.2885(4) 0.071(3) Uani 0.464(5) 1 d . U P A 2
H01C H 0.921915 -0.125561 0.265491 0.107 Uiso 0.464(5) 1 calc R U P A 2
H01D H 0.797485 -0.069194 0.290555 0.107 Uiso 0.464(5) 1 calc R U P A 2
H01E H 0.925000 -0.032573 0.338135 0.107 Uiso 0.464(5) 1 calc R U P A 2
C2 C 0.5783(3) 0.2428(2) 0.11915(13) 0.0324(6) Uani 1 1 d . . . . .
C3 C 0.4616(3) 0.2779(2) 0.14020(14) 0.0343(6) Uani 1 1 d . . . . .
C4 C 0.4223(3) 0.3566(2) 0.19857(14) 0.0358(6) Uani 1 1 d . . . . .
C5 C 0.2968(3) 0.4038(3) 0.18537(17) 0.0560(9) Uani 1 1 d . . . . .
H5A H 0.239616 0.342165 0.159164 0.084 Uiso 1 1 calc R U . . .
H5B H 0.304779 0.466213 0.156040 0.084 Uiso 1 1 calc R U . . .
H5C H 0.264916 0.433550 0.232380 0.084 Uiso 1 1 calc R U . . .
C6 C 0.7972(3) 0.2340(3) 0.13227(14) 0.0352(6) Uani 1 1 d . . . . .
C7 C 0.8602(3) 0.1350(3) 0.14085(17) 0.0470(7) Uani 1 1 d . . . . .
C8 C 0.9707(3) 0.1192(3) 0.1072(2) 0.0602(10) Uani 1 1 d . . . . .
H8 H 1.014069 0.052329 0.112211 0.072 Uiso 1 1 calc R U . . .
C9 C 1.0184(3) 0.1983(4) 0.0668(2) 0.0642(10) Uani 1 1 d . . . . .
H9 H 1.092171 0.184297 0.042904 0.077 Uiso 1 1 calc R U . . .
C10 C 0.9593(3) 0.2970(3) 0.06131(18) 0.0543(8) Uani 1 1 d . . . . .
H10 H 0.994123 0.352085 0.034609 0.065 Uiso 1 1 calc R U . . .
C11 C 0.8486(3) 0.3187(3) 0.09412(15) 0.0403(6) Uani 1 1 d . . . . .
C12 C 0.8119(4) 0.0438(3) 0.1845(2) 0.0606(10) Uani 1 1 d . . . . .
H12A H 0.729893 0.061278 0.203713 0.073 Uiso 0.464(5) 1 calc R U P A 2
H12 H 0.770872 0.091686 0.224195 0.073 Uiso 0.536(5) 1 calc R U P A 1
C13 C 0.7039(7) -0.0349(5) 0.1460(4) 0.0585(17) Uani 0.536(5) 1 d . U P A 1
H13A H 0.637090 0.011868 0.130024 0.070 Uiso 0.536(5) 1 calc R U P A 1
H13B H 0.670569 -0.084097 0.180046 0.070 Uiso 0.536(5) 1 calc R U P A 1
C14 C 0.7507(13) -0.1107(12) 0.0792(8) 0.074(3) Uani 0.536(5) 1 d . U P A 1
H14A H 0.771480 -0.062550 0.042359 0.111 Uiso 0.536(5) 1 calc R U P A 1
H14B H 0.686091 -0.169554 0.058245 0.111 Uiso 0.536(5) 1 calc R U P A 1
H14C H 0.824343 -0.148273 0.094505 0.111 Uiso 0.536(5) 1 calc R U P A 1
C15 C 0.9024(11) -0.0188(9) 0.2279(5) 0.071(2) Uani 0.536(5) 1 d . U P A 1
H15A H 0.854103 -0.072902 0.252946 0.086 Uiso 0.536(5) 1 calc R U P A 1
H15B H 0.951632 -0.065745 0.192838 0.086 Uiso 0.536(5) 1 calc R U P A 1
C16 C 0.9872(11) 0.0504(10) 0.2822(5) 0.109(3) Uani 0.536(5) 1 d . U P A 1
H16A H 1.045617 0.095211 0.257729 0.163 Uiso 0.536(5) 1 calc R U P A 1
H16B H 1.032435 0.000080 0.310570 0.163 Uiso 0.536(5) 1 calc R U P A 1
H16C H 0.940908 0.102966 0.314931 0.163 Uiso 0.536(5) 1 calc R U P A 1
C17 C 0.7929(3) 0.4335(3) 0.09147(16) 0.0461(7) Uani 1 1 d . . . . .
H17 H 0.719260 0.435897 0.121305 0.055 Uiso 1 1 calc R U . . .
C18 C 0.8853(5) 0.5363(4) 0.1263(3) 0.0945(16) Uani 1 1 d . . . . .
H18A H 0.943969 0.550211 0.089328 0.113 Uiso 1 1 calc R U . . .
H18B H 0.837853 0.606010 0.135972 0.113 Uiso 1 1 calc R U . . .
C19 C 0.9549(6) 0.5249(5) 0.1916(3) 0.116(2) Uani 1 1 d . . . . .
H19A H 1.025661 0.478860 0.179888 0.173 Uiso 1 1 calc R U . . .
H19B H 0.902779 0.486576 0.223163 0.173 Uiso 1 1 calc R U . . .
H19C H 0.984289 0.601421 0.217098 0.173 Uiso 1 1 calc R U . . .
C20 C 0.7490(5) 0.4528(3) 0.0140(2) 0.0874(16) Uani 1 1 d . . . . .
H20A H 0.821685 0.457409 -0.015215 0.105 Uiso 1 1 calc R U . . .
H20B H 0.695035 0.385415 -0.009377 0.105 Uiso 1 1 calc R U . . .
C21 C 0.6801(8) 0.5593(5) 0.0123(3) 0.166(4) Uani 1 1 d . . . . .
H21A H 0.632462 0.553895 -0.034827 0.249 Uiso 1 1 calc R U . . .
H21B H 0.738778 0.626629 0.018802 0.249 Uiso 1 1 calc R U . . .
H21C H 0.623921 0.567173 0.051861 0.249 Uiso 1 1 calc R U . . .
C22 C 0.4470(3) 0.4768(3) 0.31503(14) 0.0413(7) Uani 1 1 d . . . . .
C23 C 0.5026(3) 0.5872(3) 0.31685(17) 0.0474(8) Uani 1 1 d . . . . .
C24 C 0.4619(4) 0.6780(3) 0.36610(18) 0.0632(10) Uani 1 1 d . . . . .
H24 H 0.497097 0.753892 0.367476 0.076 Uiso 1 1 calc R U . . .
C25 C 0.3719(4) 0.6585(4) 0.41215(19) 0.0745(12) Uani 1 1 d . . . . .
H25 H 0.342230 0.721084 0.443442 0.089 Uiso 1 1 calc R U . . .
C26 C 0.3250(4) 0.5486(4) 0.4129(2) 0.0728(12) Uani 1 1 d . . . . .
H26 H 0.267426 0.535891 0.447814 0.087 Uiso 1 1 calc R U . . .
C27 C 0.3585(4) 0.4543(3) 0.36454(18) 0.0533(8) Uani 1 1 d . . . . .
C28 C 0.6109(4) 0.6109(3) 0.27281(19) 0.0560(9) Uani 1 1 d . . . . .
H28 H 0.623562 0.538027 0.239426 0.067 Uiso 1 1 calc R U . . .
C29 C 0.7270(4) 0.6383(4) 0.3252(3) 0.0819(13) Uani 1 1 d . . . . .
H29A H 0.715258 0.708124 0.360632 0.098 Uiso 1 1 calc R U . . .
H29B H 0.798156 0.655297 0.296954 0.098 Uiso 1 1 calc R U . . .
C30 C 0.7564(4) 0.5379(5) 0.3677(2) 0.0913(15) Uani 1 1 d . . . . .
H30A H 0.759105 0.466603 0.333005 0.137 Uiso 1 1 calc R U . . .
H30B H 0.692118 0.528488 0.401431 0.137 Uiso 1 1 calc R U . . .
H30C H 0.836558 0.555098 0.395369 0.137 Uiso 1 1 calc R U . . .
C31 C 0.5892(5) 0.7051(3) 0.2246(2) 0.0743(13) Uani 1 1 d . . . . .
H31A H 0.575375 0.777859 0.256699 0.089 Uiso 1 1 calc R U . . .
H31B H 0.665026 0.717974 0.199296 0.089 Uiso 1 1 calc R U . . .
C32 C 0.4828(5) 0.6782(4) 0.1687(2) 0.0856(15) Uani 1 1 d . . . . .
H32A H 0.495141 0.606042 0.136713 0.128 Uiso 1 1 calc R U . . .
H32B H 0.477163 0.740829 0.139432 0.128 Uiso 1 1 calc R U . . .
H32C H 0.406316 0.670100 0.193249 0.128 Uiso 1 1 calc R U . . .
C33 C 0.3080(4) 0.3344(4) 0.3707(2) 0.0634(10) Uani 1 1 d . . . . .
H33 H 0.320042 0.283922 0.323528 0.076 Uiso 1 1 calc R U . . .
C34 C 0.3874(4) 0.2903(3) 0.4314(2) 0.0696(11) Uani 1 1 d . . . . .
H34A H 0.473343 0.287078 0.416846 0.083 Uiso 1 1 calc R U . . .
H34B H 0.387995 0.347153 0.476622 0.083 Uiso 1 1 calc R U . . .
C35 C 0.3458(5) 0.1722(4) 0.4491(3) 0.0910(15) Uani 1 1 d . . . . .
H35A H 0.337395 0.116117 0.404100 0.137 Uiso 1 1 calc R U . . .
H35B H 0.266067 0.176965 0.470993 0.137 Uiso 1 1 calc R U . . .
H35C H 0.407215 0.147713 0.483702 0.137 Uiso 1 1 calc R U . . .
C36 C 0.1701(4) 0.3263(5) 0.3833(3) 0.0872(14) Uani 1 1 d . . . . .
H36A H 0.144330 0.244380 0.383436 0.105 Uiso 1 1 calc R U . . .
H36B H 0.158187 0.368670 0.432401 0.105 Uiso 1 1 calc R U . . .
C37 C 0.0859(5) 0.3723(6) 0.3283(3) 0.124(2) Uani 1 1 d . . . . .
H37A H 0.087561 0.324126 0.280433 0.185 Uiso 1 1 calc R U . . .
H37B H 0.113958 0.451584 0.324632 0.185 Uiso 1 1 calc R U . . .
H37C H 0.001523 0.371053 0.343961 0.185 Uiso 1 1 calc R U . . .
C38 C 0.3429(3) -0.0443(3) 0.22065(16) 0.0441(7) Uani 1 1 d . . . . .
C39 C 0.3011(3) -0.0416(3) 0.14843(18) 0.0504(8) Uani 1 1 d . . . . .
H39 H 0.338238 0.012566 0.121968 0.060 Uiso 1 1 calc R U . . .
C40 C 0.2054(3) -0.1175(3) 0.1148(2) 0.0618(10) Uani 1 1 d . . . . .
H40 H 0.178699 -0.115959 0.065211 0.074 Uiso 1 1 calc R U . . .
C41 C 0.1488(4) -0.1950(4) 0.1529(2) 0.0713(11) Uani 1 1 d . . . . .
H41 H 0.083901 -0.247233 0.129523 0.086 Uiso 1 1 calc R U . . .
C42 C 0.1870(4) -0.1966(4) 0.2256(2) 0.0724(11) Uani 1 1 d . . . . .
H42 H 0.146494 -0.248189 0.252518 0.087 Uiso 1 1 calc R U . . .
C43 C 0.2845(3) -0.1225(3) 0.2590(2) 0.0564(9) Uani 1 1 d . . . . .
H43 H 0.311605 -0.125034 0.308398 0.068 Uiso 1 1 calc R U . . .
C44 C 0.4465(3) 0.0337(2) 0.25516(15) 0.0398(6) Uani 1 1 d . . . . .
C45 C 0.5222(3) 0.0291(2) 0.31297(15) 0.0414(6) Uani 1 1 d . . . . .
C46 C 0.6149(3) 0.0759(2) 0.35787(14) 0.0399(6) Uani 1 1 d . . . . .
C47 C 0.6990(3) 0.1592(3) 0.37974(14) 0.0398(6) Uani 1 1 d . . . . .
C48 C 0.7910(3) 0.1722(3) 0.44285(15) 0.0457(7) Uani 1 1 d . . . . .
C49 C 0.8068(4) 0.0868(4) 0.48554(19) 0.0754(13) Uani 1 1 d . . . . .
H49 H 0.758112 0.016329 0.474367 0.091 Uiso 1 1 calc R U . . .
C50 C 0.8939(5) 0.1037(5) 0.5449(2) 0.1076(19) Uani 1 1 d . . . . .
H50 H 0.904943 0.043851 0.573503 0.129 Uiso 1 1 calc R U . . .
C51 C 0.9637(5) 0.2047(6) 0.5627(2) 0.1003(18) Uani 1 1 d . . . . .
H51 H 1.022442 0.215329 0.603623 0.120 Uiso 1 1 calc R U . . .
C52 C 0.9487(4) 0.2908(5) 0.5214(2) 0.0877(16) Uani 1 1 d . . . . .
H52 H 0.997083 0.361312 0.533796 0.105 Uiso 1 1 calc R U . . .
C53 C 0.8629(3) 0.2756(4) 0.46128(17) 0.0618(10) Uani 1 1 d . . . . .
H53 H 0.853119 0.335709 0.432739 0.074 Uiso 1 1 calc R U . . .
C54 C 0.7149(14) -0.0885(13) 0.0653(10) 0.067(3) Uani 0.464(5) 1 d . U P A 2
H54A H 0.745071 -0.041123 0.030081 0.101 Uiso 0.464(5) 1 calc R U P A 2
H54B H 0.637498 -0.059751 0.083013 0.101 Uiso 0.464(5) 1 calc R U P A 2
H54C H 0.700464 -0.168618 0.041365 0.101 Uiso 0.464(5) 1 calc R U P A 2
C55 C 0.8066(8) -0.0825(7) 0.1267(5) 0.058(2) Uani 0.464(5) 1 d . U P A 2
H55A H 0.888867 -0.093516 0.107582 0.070 Uiso 0.464(5) 1 calc R U P A 2
H55B H 0.787649 -0.146390 0.154239 0.070 Uiso 0.464(5) 1 calc R U P A 2
H3 H 0.401(3) 0.253(3) 0.1032(16) 0.040(8) Uiso 1 1 d . . . . .


_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
Sm1 N1 2.388(2) . ?
Sm1 N2 2.378(2) . ?
Sm1 C2 2.872(2) . ?
Sm1 C3 2.908(3) . ?
Sm1 C4 2.920(3) . ?
Sm1 C44 2.449(3) . ?
Sm1 C45 2.446(3) . ?
Sm1 C46 2.447(3) . ?
Sm1 C47 2.492(3) . ?
N1 C2 1.337(3) . ?
N1 C6 1.443(4) . ?
N2 C4 1.334(3) . ?
N2 C22 1.446(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.526(3) . ?
C01G H01A 0.9900 . ?
C01G H01B 0.9900 . ?
C01G C01K 1.492(14) . ?
C01G C12 1.508(11) . ?
C01K H01C 0.9800 . ?
C01K H01D 0.9800 . ?
C01K H01E 0.9800 . ?
C2 C3 1.413(4) . ?
C3 C4 1.418(4) . ?
C3 H3 0.93(3) . ?
C4 C5 1.518(4) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.404(4) . ?
C6 C11 1.418(4) . ?
C7 C8 1.396(5) . ?
C7 C12 1.528(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.380(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.369(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.400(4) . ?
C11 C17 1.513(4) . ?
C12 H12A 1.0000 . ?
C12 H12 1.0000 . ?
C12 C13 1.528(8) . ?
C12 C15 1.521(9) . ?
C12 C55 1.693(9) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.544(17) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.445(15) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17 1.0000 . ?
C17 C18 1.566(5) . ?
C17 C20 1.537(5) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.415(6) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.494(6) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.399(4) . ?
C22 C27 1.413(4) . ?
C23 C24 1.405(4) . ?
C23 C28 1.511(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.370(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.368(6) . ?
C26 H26 0.9500 . ?
C26 C27 1.397(5) . ?
C27 C33 1.509(5) . ?
C28 H28 1.0000 . ?
C28 C29 1.535(5) . ?
C28 C31 1.541(5) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.549(6) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.494(6) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33 1.0000 . ?
C33 C34 1.543(6) . ?
C33 C36 1.533(6) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.528(6) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.506(7) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.393(4) . ?
C38 C43 1.395(5) . ?
C38 C44 1.467(4) . ?
C39 H39 0.9500 . ?
C39 C40 1.389(5) . ?
C40 H40 0.9500 . ?
C40 C41 1.378(6) . ?
C41 H41 0.9500 . ?
C41 C42 1.388(6) . ?
C42 H42 0.9500 . ?
C42 C43 1.390(5) . ?
C43 H43 0.9500 . ?
C44 C45 1.319(4) . ?
C45 C46 1.310(4) . ?
C46 C47 1.306(4) . ?
C47 C48 1.476(4) . ?
C48 C49 1.378(5) . ?
C48 C53 1.398(5) . ?
C49 H49 0.9500 . ?
C49 C50 1.391(5) . ?
C50 H50 0.9500 . ?
C50 C51 1.363(7) . ?
C51 H51 0.9500 . ?
C51 C52 1.367(7) . ?
C52 H52 0.9500 . ?
C52 C53 1.393(5) . ?
C53 H53 0.9500 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C54 C55 1.457(16) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Sm1 C2 27.52(7) . . ?
N1 Sm1 C3 53.70(8) . . ?
N1 Sm1 C4 72.97(7) . . ?
N1 Sm1 C44 117.53(8) . . ?
N1 Sm1 C45 133.79(9) . . ?
N1 Sm1 C46 136.13(9) . . ?
N1 Sm1 C47 123.37(9) . . ?
N2 Sm1 N1 84.05(7) . . ?
N2 Sm1 C2 73.54(7) . . ?
N2 Sm1 C3 53.35(7) . . ?
N2 Sm1 C4 26.74(7) . . ?
N2 Sm1 C44 116.41(9) . . ?
N2 Sm1 C45 133.94(9) . . ?
N2 Sm1 C46 137.94(9) . . ?
N2 Sm1 C47 125.30(8) . . ?
C2 Sm1 C3 28.29(8) . . ?
C2 Sm1 C4 53.44(8) . . ?
C3 Sm1 C4 28.16(7) . . ?
C44 Sm1 C2 98.86(8) . . ?
C44 Sm1 C3 90.77(9) . . ?
C44 Sm1 C4 99.37(9) . . ?
C44 Sm1 C47 92.98(10) . . ?
C45 Sm1 C2 125.64(8) . . ?
C45 Sm1 C3 122.03(9) . . ?
C45 Sm1 C4 126.89(9) . . ?
C45 Sm1 C44 31.27(9) . . ?
C45 Sm1 C46 31.06(9) . . ?
C45 Sm1 C47 61.71(10) . . ?
C46 Sm1 C2 147.24(9) . . ?
C46 Sm1 C3 153.07(9) . . ?
C46 Sm1 C4 149.63(9) . . ?
C46 Sm1 C44 62.32(10) . . ?
C46 Sm1 C47 30.66(10) . . ?
C47 Sm1 C2 149.53(9) . . ?
C47 Sm1 C3 176.13(9) . . ?
C47 Sm1 C4 151.29(9) . . ?
C2 N1 Sm1 96.85(17) . . ?
C2 N1 C6 118.3(2) . . ?
C6 N1 Sm1 137.47(17) . . ?
C4 N2 Sm1 99.93(17) . . ?
C4 N2 C22 118.5(2) . . ?
C22 N2 Sm1 135.95(17) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H01A C01G H01B 107.7 . . ?
C01K C01G H01A 108.8 . . ?
C01K C01G H01B 108.8 . . ?
C01K C01G C12 113.7(9) . . ?
C12 C01G H01A 108.8 . . ?
C12 C01G H01B 108.8 . . ?
C01G C01K H01C 109.5 . . ?
C01G C01K H01D 109.5 . . ?
C01G C01K H01E 109.5 . . ?
H01C C01K H01D 109.5 . . ?
H01C C01K H01E 109.5 . . ?
H01D C01K H01E 109.5 . . ?
N1 C2 Sm1 55.63(13) . . ?
N1 C2 C1 121.1(3) . . ?
N1 C2 C3 124.7(2) . . ?
C1 C2 Sm1 146.39(19) . . ?
C3 C2 Sm1 77.25(15) . . ?
C3 C2 C1 114.1(2) . . ?
Sm1 C3 H3 142(2) . . ?
C2 C3 Sm1 74.46(14) . . ?
C2 C3 C4 133.9(2) . . ?
C2 C3 H3 111.1(19) . . ?
C4 C3 Sm1 76.41(15) . . ?
C4 C3 H3 114.0(19) . . ?
N2 C4 Sm1 53.33(13) . . ?
N2 C4 C3 123.1(2) . . ?
N2 C4 C5 121.0(2) . . ?
C3 C4 Sm1 75.43(16) . . ?
C3 C4 C5 115.8(2) . . ?
C5 C4 Sm1 151.0(2) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 N1 120.1(3) . . ?
C7 C6 C11 120.6(3) . . ?
C11 C6 N1 119.3(3) . . ?
C6 C7 C12 122.7(3) . . ?
C8 C7 C6 118.2(3) . . ?
C8 C7 C12 119.0(3) . . ?
C7 C8 H8 119.2 . . ?
C9 C8 C7 121.6(3) . . ?
C9 C8 H8 119.2 . . ?
C8 C9 H9 120.1 . . ?
C10 C9 C8 119.9(3) . . ?
C10 C9 H9 120.1 . . ?
C9 C10 H10 119.3 . . ?
C9 C10 C11 121.5(3) . . ?
C11 C10 H10 119.3 . . ?
C6 C11 C17 122.7(3) . . ?
C10 C11 C6 118.1(3) . . ?
C10 C11 C17 119.1(3) . . ?
C01G C12 C7 105.6(5) . . ?
C01G C12 H12A 112.5 . . ?
C01G C12 C55 107.8(5) . . ?
C7 C12 H12A 112.5 . . ?
C7 C12 H12 101.9 . . ?
C7 C12 C55 105.5(4) . . ?
C13 C12 C7 114.8(3) . . ?
C13 C12 H12 101.9 . . ?
C15 C12 C7 119.8(6) . . ?
C15 C12 H12 101.9 . . ?
C15 C12 C13 113.0(6) . . ?
C55 C12 H12A 112.5 . . ?
C12 C13 H13A 110.0 . . ?
C12 C13 H13B 110.0 . . ?
C12 C13 C14 108.5(7) . . ?
H13A C13 H13B 108.4 . . ?
C14 C13 H13A 110.0 . . ?
C14 C13 H13B 110.0 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 107.9 . . ?
C12 C15 H15B 107.9 . . ?
H15A C15 H15B 107.2 . . ?
C16 C15 C12 117.5(8) . . ?
C16 C15 H15A 107.9 . . ?
C16 C15 H15B 107.9 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C11 C17 H17 107.6 . . ?
C11 C17 C18 111.4(3) . . ?
C11 C17 C20 113.9(3) . . ?
C18 C17 H17 107.6 . . ?
C20 C17 H17 107.6 . . ?
C20 C17 C18 108.6(3) . . ?
C17 C18 H18A 107.9 . . ?
C17 C18 H18B 107.9 . . ?
H18A C18 H18B 107.2 . . ?
C19 C18 C17 117.7(4) . . ?
C19 C18 H18A 107.9 . . ?
C19 C18 H18B 107.9 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 108.8 . . ?
C17 C20 H20B 108.8 . . ?
H20A C20 H20B 107.7 . . ?
C21 C20 C17 113.8(3) . . ?
C21 C20 H20A 108.8 . . ?
C21 C20 H20B 108.8 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 N2 118.1(3) . . ?
C23 C22 C27 121.5(3) . . ?
C27 C22 N2 120.3(3) . . ?
C22 C23 C24 118.2(3) . . ?
C22 C23 C28 122.8(3) . . ?
C24 C23 C28 118.8(3) . . ?
C23 C24 H24 119.6 . . ?
C25 C24 C23 120.9(4) . . ?
C25 C24 H24 119.6 . . ?
C24 C25 H25 120.1 . . ?
C26 C25 C24 119.8(3) . . ?
C26 C25 H25 120.1 . . ?
C25 C26 H26 118.7 . . ?
C25 C26 C27 122.6(4) . . ?
C27 C26 H26 118.7 . . ?
C22 C27 C33 123.2(3) . . ?
C26 C27 C22 116.7(3) . . ?
C26 C27 C33 120.0(3) . . ?
C23 C28 H28 107.4 . . ?
C23 C28 C29 108.5(3) . . ?
C23 C28 C31 113.4(3) . . ?
C29 C28 H28 107.4 . . ?
C29 C28 C31 112.5(3) . . ?
C31 C28 H28 107.4 . . ?
C28 C29 H29A 109.1 . . ?
C28 C29 H29B 109.1 . . ?
C28 C29 C30 112.5(3) . . ?
H29A C29 H29B 107.8 . . ?
C30 C29 H29A 109.1 . . ?
C30 C29 H29B 109.1 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 108.6 . . ?
C28 C31 H31B 108.6 . . ?
H31A C31 H31B 107.6 . . ?
C32 C31 C28 114.6(3) . . ?
C32 C31 H31A 108.6 . . ?
C32 C31 H31B 108.6 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C27 C33 H33 107.5 . . ?
C27 C33 C34 107.8(3) . . ?
C27 C33 C36 114.1(4) . . ?
C34 C33 H33 107.5 . . ?
C36 C33 H33 107.5 . . ?
C36 C33 C34 112.1(3) . . ?
C33 C34 H34A 108.4 . . ?
C33 C34 H34B 108.4 . . ?
H34A C34 H34B 107.4 . . ?
C35 C34 C33 115.7(4) . . ?
C35 C34 H34A 108.4 . . ?
C35 C34 H34B 108.4 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 108.3 . . ?
C33 C36 H36B 108.3 . . ?
H36A C36 H36B 107.4 . . ?
C37 C36 C33 115.7(4) . . ?
C37 C36 H36A 108.3 . . ?
C37 C36 H36B 108.3 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C39 C38 C43 118.7(3) . . ?
C39 C38 C44 120.2(3) . . ?
C43 C38 C44 121.1(3) . . ?
C38 C39 H39 119.8 . . ?
C40 C39 C38 120.5(4) . . ?
C40 C39 H39 119.8 . . ?
C39 C40 H40 119.8 . . ?
C41 C40 C39 120.5(4) . . ?
C41 C40 H40 119.8 . . ?
C40 C41 H41 120.1 . . ?
C40 C41 C42 119.8(4) . . ?
C42 C41 H41 120.1 . . ?
C41 C42 H42 120.0 . . ?
C41 C42 C43 119.9(4) . . ?
C43 C42 H42 120.0 . . ?
C38 C43 H43 119.7 . . ?
C42 C43 C38 120.6(4) . . ?
C42 C43 H43 119.7 . . ?
C38 C44 Sm1 154.3(2) . . ?
C45 C44 Sm1 74.25(18) . . ?
C45 C44 C38 131.4(3) . . ?
C44 C45 Sm1 74.48(17) . . ?
C46 C45 Sm1 74.51(17) . . ?
C46 C45 C44 149.0(3) . . ?
C45 C46 Sm1 74.43(16) . . ?
C47 C46 Sm1 76.56(17) . . ?
C47 C46 C45 151.0(3) . . ?
C46 C47 Sm1 72.78(16) . . ?
C46 C47 C48 128.9(3) . . ?
C48 C47 Sm1 158.3(2) . . ?
C49 C48 C47 122.4(3) . . ?
C49 C48 C53 118.6(3) . . ?
C53 C48 C47 119.0(3) . . ?
C48 C49 H49 119.9 . . ?
C48 C49 C50 120.2(4) . . ?
C50 C49 H49 119.9 . . ?
C49 C50 H50 119.5 . . ?
C51 C50 C49 121.0(5) . . ?
C51 C50 H50 119.5 . . ?
C50 C51 H51 120.2 . . ?
C50 C51 C52 119.7(4) . . ?
C52 C51 H51 120.2 . . ?
C51 C52 H52 119.8 . . ?
C51 C52 C53 120.4(5) . . ?
C53 C52 H52 119.8 . . ?
C48 C53 H53 119.9 . . ?
C52 C53 C48 120.1(4) . . ?
C52 C53 H53 119.9 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C55 C54 H54A 109.5 . . ?
C55 C54 H54B 109.5 . . ?
C55 C54 H54C 109.5 . . ?
C12 C55 H55A 108.9 . . ?
C12 C55 H55B 108.9 . . ?
C54 C55 C12 113.2(8) . . ?
C54 C55 H55A 108.9 . . ?
C54 C55 H55B 108.9 . . ?
H55A C55 H55B 107.7 . . ?

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
Sm1 N1 C2 C1 -140.0(2) . . . . ?
Sm1 N1 C2 C3 36.9(3) . . . . ?
Sm1 N1 C6 C7 32.3(4) . . . . ?
Sm1 N1 C6 C11 -146.0(2) . . . . ?
Sm1 N2 C4 C3 -30.7(3) . . . . ?
Sm1 N2 C4 C5 145.6(3) . . . . ?
Sm1 N2 C22 C23 117.4(3) . . . . ?
Sm1 N2 C22 C27 -59.8(4) . . . . ?
Sm1 C2 C3 C4 52.7(3) . . . . ?
Sm1 C3 C4 N2 25.0(2) . . . . ?
Sm1 C3 C4 C5 -151.5(3) . . . . ?
Sm1 C44 C45 C46 -0.1(6) . . . . ?
Sm1 C45 C46 C47 1.2(6) . . . . ?
Sm1 C46 C47 C48 179.5(3) . . . . ?
Sm1 C47 C48 C49 -175.2(5) . . . . ?
Sm1 C47 C48 C53 6.4(8) . . . . ?
N1 C2 C3 Sm1 -30.5(2) . . . . ?
N1 C2 C3 C4 22.1(5) . . . . ?
N1 C6 C7 C8 177.9(3) . . . . ?
N1 C6 C7 C12 -1.3(4) . . . . ?
N1 C6 C11 C10 -177.4(2) . . . . ?
N1 C6 C11 C17 6.3(4) . . . . ?
N2 C22 C23 C24 178.4(3) . . . . ?
N2 C22 C23 C28 -6.7(5) . . . . ?
N2 C22 C27 C26 -179.9(3) . . . . ?
N2 C22 C27 C33 4.9(5) . . . . ?
C1 C2 C3 Sm1 146.5(2) . . . . ?
C1 C2 C3 C4 -160.8(3) . . . . ?
C01G C12 C55 C54 -179.4(11) . . . . ?
C01K C01G C12 C7 -173.4(7) . . . . ?
C01K C01G C12 C55 -61.0(10) . . . . ?
C2 N1 C6 C7 -109.6(3) . . . . ?
C2 N1 C6 C11 72.0(3) . . . . ?
C2 C3 C4 Sm1 -52.0(3) . . . . ?
C2 C3 C4 N2 -27.0(5) . . . . ?
C2 C3 C4 C5 156.5(3) . . . . ?
C4 N2 C22 C23 -95.1(3) . . . . ?
C4 N2 C22 C27 87.7(3) . . . . ?
C6 N1 C2 Sm1 155.2(3) . . . . ?
C6 N1 C2 C1 15.2(4) . . . . ?
C6 N1 C2 C3 -167.9(3) . . . . ?
C6 C7 C8 C9 0.4(5) . . . . ?
C6 C7 C12 C01G -120.4(5) . . . . ?
C6 C7 C12 C13 75.0(5) . . . . ?
C6 C7 C12 C15 -145.4(5) . . . . ?
C6 C7 C12 C55 125.5(4) . . . . ?
C6 C11 C17 C18 118.9(3) . . . . ?
C6 C11 C17 C20 -117.8(4) . . . . ?
C7 C6 C11 C10 4.2(4) . . . . ?
C7 C6 C11 C17 -172.1(3) . . . . ?
C7 C8 C9 C10 2.4(6) . . . . ?
C7 C12 C13 C14 67.4(7) . . . . ?
C7 C12 C15 C16 56.8(10) . . . . ?
C7 C12 C55 C54 -66.9(10) . . . . ?
C8 C7 C12 C01G 60.4(6) . . . . ?
C8 C7 C12 C13 -104.1(4) . . . . ?
C8 C7 C12 C15 35.4(6) . . . . ?
C8 C7 C12 C55 -53.7(5) . . . . ?
C8 C9 C10 C11 -1.9(5) . . . . ?
C9 C10 C11 C6 -1.4(5) . . . . ?
C9 C10 C11 C17 175.0(3) . . . . ?
C10 C11 C17 C18 -57.3(4) . . . . ?
C10 C11 C17 C20 66.0(4) . . . . ?
C11 C6 C7 C8 -3.7(4) . . . . ?
C11 C6 C7 C12 177.1(3) . . . . ?
C11 C17 C18 C19 -41.9(6) . . . . ?
C11 C17 C20 C21 172.8(5) . . . . ?
C12 C7 C8 C9 179.7(3) . . . . ?
C13 C12 C15 C16 -163.0(8) . . . . ?
C15 C12 C13 C14 -74.9(8) . . . . ?
C18 C17 C20 C21 -62.4(6) . . . . ?
C20 C17 C18 C19 -168.1(5) . . . . ?
C22 N2 C4 Sm1 -157.7(3) . . . . ?
C22 N2 C4 C3 171.6(3) . . . . ?
C22 N2 C4 C5 -12.1(4) . . . . ?
C22 C23 C24 C25 1.4(6) . . . . ?
C22 C23 C28 C29 -107.8(4) . . . . ?
C22 C23 C28 C31 126.3(3) . . . . ?
C22 C27 C33 C34 93.2(4) . . . . ?
C22 C27 C33 C36 -141.6(4) . . . . ?
C23 C22 C27 C26 3.0(5) . . . . ?
C23 C22 C27 C33 -172.2(3) . . . . ?
C23 C24 C25 C26 3.2(7) . . . . ?
C23 C28 C29 C30 59.8(4) . . . . ?
C23 C28 C31 C32 -60.8(4) . . . . ?
C24 C23 C28 C29 67.1(4) . . . . ?
C24 C23 C28 C31 -58.8(5) . . . . ?
C24 C25 C26 C27 -4.8(7) . . . . ?
C25 C26 C27 C22 1.7(6) . . . . ?
C25 C26 C27 C33 177.1(4) . . . . ?
C26 C27 C33 C34 -81.8(4) . . . . ?
C26 C27 C33 C36 43.4(5) . . . . ?
C27 C22 C23 C24 -4.5(5) . . . . ?
C27 C22 C23 C28 170.5(3) . . . . ?
C27 C33 C34 C35 176.5(3) . . . . ?
C27 C33 C36 C37 54.6(6) . . . . ?
C28 C23 C24 C25 -173.8(4) . . . . ?
C29 C28 C31 C32 175.5(4) . . . . ?
C31 C28 C29 C30 -173.9(3) . . . . ?
C34 C33 C36 C37 177.5(5) . . . . ?
C36 C33 C34 C35 50.1(5) . . . . ?
C38 C39 C40 C41 1.3(6) . . . . ?
C38 C44 C45 Sm1 -178.3(3) . . . . ?
C38 C44 C45 C46 -178.4(5) . . . . ?
C39 C38 C43 C42 0.4(5) . . . . ?
C39 C38 C44 Sm1 23.8(7) . . . . ?
C39 C38 C44 C45 -160.0(3) . . . . ?
C39 C40 C41 C42 0.6(6) . . . . ?
C40 C41 C42 C43 -2.0(6) . . . . ?
C41 C42 C43 C38 1.5(6) . . . . ?
C43 C38 C39 C40 -1.8(5) . . . . ?
C43 C38 C44 Sm1 -156.3(4) . . . . ?
C43 C38 C44 C45 19.9(5) . . . . ?
C44 C38 C39 C40 178.1(3) . . . . ?
C44 C38 C43 C42 -179.5(3) . . . . ?
C44 C45 C46 Sm1 0.1(6) . . . . ?
C44 C45 C46 C47 1.3(11) . . . . ?
C45 C46 C47 Sm1 -1.2(6) . . . . ?
C45 C46 C47 C48 178.3(5) . . . . ?
C46 C47 C48 C49 6.1(6) . . . . ?
C46 C47 C48 C53 -172.3(3) . . . . ?
C47 C48 C49 C50 -179.3(4) . . . . ?
C47 C48 C53 C52 178.8(3) . . . . ?
C48 C49 C50 C51 1.0(8) . . . . ?
C49 C48 C53 C52 0.3(6) . . . . ?
C49 C50 C51 C52 -0.4(9) . . . . ?
C50 C51 C52 C53 -0.1(8) . . . . ?
C51 C52 C53 C48 0.2(7) . . . . ?
C53 C48 C49 C50 -0.9(6) . . . . ?

_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_3_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2345765'
loop_
_audit_author_name
_audit_author_address
'Yi Wang'
;Peking University
China
;
_audit_update_record             
;
2024-04-04 deposited with the CCDC.	2024-05-13 downloaded from the CCDC.
;
_audit_creation_date             2023-12-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C41 H65 I2 N2 O Y'
_chemical_formula_sum            'C41 H65 I2 N2 O Y'
_chemical_formula_weight         944.66
_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'
I I -0.4742 1.8119 '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'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.5793(4)
_cell_length_b                   21.9106(6)
_cell_length_c                   15.8022(4)
_cell_angle_alpha                90
_cell_angle_beta                 99.436(3)
_cell_angle_gamma                90
_cell_volume                     4296.5(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7825
_cell_measurement_temperature    179.99(10)
_cell_measurement_theta_max      29.3980
_cell_measurement_theta_min      2.4950
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.825
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.43607
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.22a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1912
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0443
_diffrn_reflns_av_unetI/netI     0.0712
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.886
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            24757
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.886
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.492
_diffrn_reflns_theta_min         2.480
_diffrn_ambient_temperature      180.00
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.886
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7074
_reflns_number_total             10611
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.722
_refine_diff_density_min         -1.216
_refine_diff_density_rms         0.146
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     434
_refine_ls_number_reflns         10611
_refine_ls_number_restraints     55
_refine_ls_R_factor_all          0.1008
_refine_ls_R_factor_gt           0.0662
_refine_ls_restrained_S_all      1.082
_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)+(0.0951P)²+8.4916P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1789
_refine_ls_wR_factor_ref         0.1970
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 C15-C12
 1.5 with sigma of 0.02
 C39-C38 \\sim C38-C39A
 with sigma of 0.02
 C39A-C40A \\sim C40-C39
 with sigma of 0.02
 C41-C40A \\sim C40-C41
 with sigma of 0.02
2. Rigid bond restraints
 C7, C12
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C17, C11
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C33, C34
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
3. Uiso/Uaniso restraints and constraints
C17 \\sim C18 \\sim C19 \\sim C20 \\sim C21: within 2A with sigma of 0.001 and
sigma for terminal atoms of 0.002 within 2A
C12 \\sim C13 \\sim C14 \\sim C15 \\sim C16: within 2A with sigma of 0.001 and
sigma for terminal atoms of 0.002 within 2A
Uanis(C39A) = Uanis(C39)
Uanis(C40A) = Uanis(C40)
Uanis(C34) = Uanis(C36)
4. Others
 Sof(H38C)=Sof(H38D)=Sof(C39A)=Sof(H39C)=Sof(H39D)=Sof(C40A)=Sof(H40C)=
 Sof(H40D)=Sof(H41C)=Sof(H41D)=1-FVAR(1)
 Sof(H38A)=Sof(H38B)=Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(C40)=Sof(H40A)=Sof(H40B)=
 Sof(H41A)=Sof(H41B)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C12(H12), C17(H17), C28(H28), C33(H33)
5.b Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C15(H15A,H15B), C18(H18A,H18B), C20(H20A,H20B), C29(H29A,
 H29B), C31(H31A,H31B), C34(H34A,H34B), C36(H36A,H36B), C38(H38A,H38B),
 C38(H38C,H38D), C39(H39A,H39B), C39A(H39C,H39D), C40(H40A,H40B), C40A(H40C,
 H40D), C41(H41A,H41B), C41(H41C,H41D)
5.c Me refined with riding coordinates:
 C19(H19A,H19B,H19C)
5.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C8(H8), C9(H9), C10(H10), C24(H24), C25(H25), C26(H26)
5.e Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C5(H5A,H5B,H5C), C14(H14A,H14B,H14C), C16(H16A,H16B,H16C),
 C21(H21A,H21B,H21C), C30(H30A,H30B,H30C), C32(H32A,H32B,H32C), C35(H35A,H35B,
 H35C), C37(H37A,H37B,H37C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.78604(4) 0.74337(2) 0.39610(3) 0.05179(16) Uani 1 1 d . . . . .
I2 I 0.85114(4) 0.69950(2) 0.74004(3) 0.04876(16) Uani 1 1 d . . . . .
Y1 Y 0.74921(4) 0.75038(2) 0.57379(3) 0.02838(14) Uani 1 1 d . . . . .
O1 O 0.8999(3) 0.8165(2) 0.6050(3) 0.0434(10) Uani 1 1 d . . . . .
N1 N 0.6172(4) 0.6786(2) 0.5662(3) 0.0340(11) Uani 1 1 d . . . . .
N2 N 0.6188(4) 0.8223(2) 0.5698(3) 0.0277(9) Uani 1 1 d . . . . .
C1 C 0.4676(6) 0.6423(3) 0.4565(5) 0.0535(18) Uani 1 1 d . . . . .
H1A H 0.455100 0.651123 0.394857 0.080 Uiso 1 1 calc R U . . .
H1B H 0.398305 0.639510 0.476931 0.080 Uiso 1 1 calc R U . . .
H1C H 0.506112 0.603397 0.466879 0.080 Uiso 1 1 calc R U . . .
C2 C 0.5343(5) 0.6927(3) 0.5038(4) 0.0325(12) Uani 1 1 d . . . . .
C3 C 0.5013(5) 0.7522(2) 0.4798(4) 0.0320(12) Uani 1 1 d . . . . .
H3 H 0.449143 0.753521 0.428986 0.038 Uiso 1 1 calc R U . . .
C4 C 0.5284(5) 0.8098(3) 0.5141(3) 0.0301(12) Uani 1 1 d . . . . .
C5 C 0.4482(5) 0.8589(3) 0.4842(4) 0.0375(13) Uani 1 1 d . . . . .
H5A H 0.463508 0.894790 0.521197 0.056 Uiso 1 1 calc R U . . .
H5B H 0.375437 0.843997 0.487054 0.056 Uiso 1 1 calc R U . . .
H5C H 0.453305 0.869963 0.424960 0.056 Uiso 1 1 calc R U . . .
C6 C 0.6178(5) 0.6174(3) 0.5983(4) 0.0369(14) Uani 1 1 d . . . . .
C7 C 0.5482(8) 0.6034(4) 0.6555(7) 0.078(2) Uani 1 1 d . U . . .
C8 C 0.5437(7) 0.5428(3) 0.6824(7) 0.072(3) Uani 1 1 d . . . . .
H8 H 0.496134 0.532518 0.721032 0.086 Uiso 1 1 calc R U . . .
C9 C 0.6039(7) 0.4987(3) 0.6557(5) 0.057(2) Uani 1 1 d . . . . .
H9 H 0.597430 0.457889 0.674300 0.069 Uiso 1 1 calc R U . . .
C10 C 0.6733(7) 0.5123(3) 0.6026(4) 0.0523(19) Uani 1 1 d . . . . .
H10 H 0.716132 0.480631 0.584710 0.063 Uiso 1 1 calc R U . . .
C11 C 0.6852(6) 0.5729(3) 0.5721(4) 0.0485(16) Uani 1 1 d . U . . .
C12 C 0.4659(11) 0.6495(6) 0.6750(9) 0.118(2) Uani 1 1 d D U . . .
H12 H 0.465789 0.683334 0.632536 0.142 Uiso 1 1 calc R U . . .
C13 C 0.3422(11) 0.6276(6) 0.6688(9) 0.120(2) Uani 1 1 d . U . . .
H13A H 0.321483 0.602461 0.616708 0.144 Uiso 1 1 calc R U . . .
H13B H 0.334712 0.602293 0.719357 0.144 Uiso 1 1 calc R U . . .
C14 C 0.2723(12) 0.6796(6) 0.6655(9) 0.124(2) Uani 1 1 d . U . . .
H14A H 0.239190 0.687282 0.605912 0.186 Uiso 1 1 calc R U . . .
H14B H 0.314119 0.715403 0.688311 0.186 Uiso 1 1 calc R U . . .
H14C H 0.215853 0.671543 0.700047 0.186 Uiso 1 1 calc R U . . .
C15 C 0.5214(11) 0.6712(6) 0.7526(8) 0.118(2) Uani 1 1 d D U . . .
H15A H 0.483818 0.709078 0.764892 0.142 Uiso 1 1 calc R U . . .
H15B H 0.593094 0.683956 0.740879 0.142 Uiso 1 1 calc R U . . .
C16 C 0.5409(11) 0.6384(5) 0.8309(8) 0.115(2) Uani 1 1 d . U . . .
H16A H 0.492982 0.602895 0.827163 0.172 Uiso 1 1 calc R U . . .
H16B H 0.527199 0.664930 0.877841 0.172 Uiso 1 1 calc R U . . .
H16C H 0.616069 0.624669 0.841801 0.172 Uiso 1 1 calc R U . . .
C17 C 0.7805(14) 0.5880(6) 0.5199(8) 0.134(2) Uani 1 1 d . U . . .
H17 H 0.782379 0.631693 0.501869 0.161 Uiso 1 1 calc R U . . .
C18 C 0.7387(14) 0.5349(6) 0.4296(7) 0.136(2) Uani 1 1 d . U . . .
H18A H 0.781423 0.497128 0.442683 0.163 Uiso 1 1 calc R U . . .
H18B H 0.662653 0.523968 0.430951 0.163 Uiso 1 1 calc R U . . .
C19 C 0.7440(14) 0.5476(7) 0.3603(8) 0.142(3) Uani 1 1 d . U . . .
H19A H 0.718186 0.513392 0.322498 0.213 Uiso 1 1 calc R U . . .
H19B H 0.699404 0.583623 0.343624 0.213 Uiso 1 1 calc R U . . .
H19C H 0.819101 0.556574 0.355448 0.213 Uiso 1 1 calc R U . . .
C20 C 0.8948(13) 0.5638(6) 0.5745(8) 0.134(2) Uani 1 1 d . U . . .
H20A H 0.897163 0.572381 0.636246 0.160 Uiso 1 1 calc R U . . .
H20B H 0.901153 0.519123 0.567160 0.160 Uiso 1 1 calc R U . . .
C21 C 0.9854(13) 0.5951(6) 0.5434(8) 0.135(2) Uani 1 1 d . U . . .
H21A H 0.989650 0.581386 0.485026 0.203 Uiso 1 1 calc R U . . .
H21B H 1.052975 0.585362 0.581341 0.203 Uiso 1 1 calc R U . . .
H21C H 0.973523 0.639317 0.543284 0.203 Uiso 1 1 calc R U . . .
C22 C 0.6387(4) 0.8833(2) 0.6023(3) 0.0264(11) Uani 1 1 d . . . . .
C23 C 0.6692(4) 0.9300(3) 0.5484(3) 0.0314(12) Uani 1 1 d . . . . .
C24 C 0.6859(5) 0.9883(3) 0.5832(4) 0.0358(13) Uani 1 1 d . . . . .
H24 H 0.703772 1.020537 0.547818 0.043 Uiso 1 1 calc R U . . .
C25 C 0.6773(5) 1.0007(3) 0.6671(4) 0.0389(14) Uani 1 1 d . . . . .
H25 H 0.689802 1.040769 0.689428 0.047 Uiso 1 1 calc R U . . .
C26 C 0.6506(5) 0.9546(3) 0.7180(4) 0.0373(13) Uani 1 1 d . . . . .
H26 H 0.645785 0.963336 0.776106 0.045 Uiso 1 1 calc R U . . .
C27 C 0.6301(5) 0.8950(3) 0.6877(4) 0.0335(12) Uani 1 1 d . . . . .
C28 C 0.6790(5) 0.9197(3) 0.4544(4) 0.0352(13) Uani 1 1 d . . . . .
H28 H 0.648315 0.878343 0.438892 0.042 Uiso 1 1 calc R U . . .
C29 C 0.7988(5) 0.9176(3) 0.4409(4) 0.0445(15) Uani 1 1 d . . . . .
H29A H 0.838063 0.889157 0.483750 0.053 Uiso 1 1 calc R U . . .
H29B H 0.801144 0.900196 0.383466 0.053 Uiso 1 1 calc R U . . .
C30 C 0.8587(7) 0.9777(4) 0.4478(7) 0.075(3) Uani 1 1 d . . . . .
H30A H 0.817268 1.007795 0.410136 0.112 Uiso 1 1 calc R U . . .
H30B H 0.929410 0.971970 0.430585 0.112 Uiso 1 1 calc R U . . .
H30C H 0.868291 0.992204 0.507257 0.112 Uiso 1 1 calc R U . . .
C31 C 0.6123(6) 0.9644(3) 0.3949(4) 0.0440(15) Uani 1 1 d . . . . .
H31A H 0.645882 1.005306 0.402880 0.053 Uiso 1 1 calc R U . . .
H31B H 0.539478 0.967180 0.410664 0.053 Uiso 1 1 calc R U . . .
C32 C 0.6017(7) 0.9466(4) 0.3011(4) 0.059(2) Uani 1 1 d . . . . .
H32A H 0.557104 0.976742 0.265817 0.089 Uiso 1 1 calc R U . . .
H32B H 0.567827 0.906293 0.292586 0.089 Uiso 1 1 calc R U . . .
H32C H 0.673343 0.945204 0.284458 0.089 Uiso 1 1 calc R U . . .
C33 C 0.5999(5) 0.8467(3) 0.7486(4) 0.0380(13) Uani 1 1 d . U . . .
H33 H 0.598719 0.805525 0.721127 0.046 Uiso 1 1 calc R U . . .
C34 C 0.4861(7) 0.8620(4) 0.7711(5) 0.0672(16) Uani 1 1 d . U . . .
H34A H 0.469636 0.830979 0.812641 0.081 Uiso 1 1 calc R U . . .
H34B H 0.491533 0.901809 0.801001 0.081 Uiso 1 1 calc R U . . .
C35 C 0.3975(8) 0.8649(5) 0.7044(7) 0.095(3) Uani 1 1 d . . . . .
H35A H 0.402403 0.831803 0.663512 0.143 Uiso 1 1 calc R U . . .
H35B H 0.397601 0.904263 0.675039 0.143 Uiso 1 1 calc R U . . .
H35C H 0.330690 0.860628 0.728231 0.143 Uiso 1 1 calc R U . . .
C36 C 0.6799(7) 0.8470(4) 0.8324(5) 0.0672(16) Uani 1 1 d . . . . .
H36A H 0.753680 0.843471 0.818712 0.081 Uiso 1 1 calc R U . . .
H36B H 0.674879 0.886846 0.861023 0.081 Uiso 1 1 calc R U . . .
C37 C 0.6637(7) 0.7966(4) 0.8951(5) 0.062(2) Uani 1 1 d . . . . .
H37A H 0.662900 0.756988 0.866359 0.093 Uiso 1 1 calc R U . . .
H37B H 0.594955 0.802860 0.915492 0.093 Uiso 1 1 calc R U . . .
H37C H 0.722694 0.797596 0.944029 0.093 Uiso 1 1 calc R U . . .
C38 C 1.0023(6) 0.7989(4) 0.5822(6) 0.067(2) Uani 1 1 d D . . . .
H38A H 0.999825 0.801203 0.519314 0.081 Uiso 0.57(3) 1 calc R U P A 1
H38B H 1.021297 0.756673 0.601373 0.081 Uiso 0.57(3) 1 calc R U P A 1
H38C H 1.005837 0.809395 0.521769 0.081 Uiso 0.43(3) 1 calc R U P A 2
H38D H 1.015122 0.754543 0.590639 0.081 Uiso 0.43(3) 1 calc R U P A 2
C39 C 1.082(3) 0.843(4) 0.627(7) 0.151(19) Uani 0.57(3) 1 d D . P A 1
H39A H 1.149912 0.821775 0.649218 0.181 Uiso 0.57(3) 1 calc R U P A 1
H39B H 1.096621 0.875119 0.586523 0.181 Uiso 0.57(3) 1 calc R U P A 1
C39A C 1.081(4) 0.835(6) 0.642(10) 0.151(19) Uani 0.43(3) 1 d D . P A 2
H39C H 1.106918 0.811397 0.694807 0.181 Uiso 0.43(3) 1 calc R U P A 2
H39D H 1.143663 0.846320 0.614704 0.181 Uiso 0.43(3) 1 calc R U P A 2
C40 C 1.0359(13) 0.8700(18) 0.698(2) 0.098(8) Uani 0.57(3) 1 d D . P A 1
H40A H 1.054950 0.913807 0.704247 0.117 Uiso 0.57(3) 1 calc R U P A 1
H40B H 1.062732 0.848753 0.752287 0.117 Uiso 0.57(3) 1 calc R U P A 1
C40A C 1.022(2) 0.889(2) 0.661(2) 0.098(8) Uani 0.43(3) 1 d D . P A 2
H40C H 1.012831 0.918881 0.613329 0.117 Uiso 0.43(3) 1 calc R U P A 2
H40D H 1.057556 0.909779 0.714340 0.117 Uiso 0.43(3) 1 calc R U P A 2
C41 C 0.9161(6) 0.8621(4) 0.6732(5) 0.060(2) Uani 1 1 d D . . . .
H41A H 0.884375 0.848022 0.723096 0.072 Uiso 0.57(3) 1 calc R U P A 1
H41B H 0.881822 0.901204 0.652637 0.072 Uiso 0.57(3) 1 calc R U P A 1
H41C H 0.920498 0.842998 0.730433 0.072 Uiso 0.43(3) 1 calc R U P A 2
H41D H 0.857906 0.892978 0.665474 0.072 Uiso 0.43(3) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 Y1 2.9238(7) . ?
I2 Y1 2.9469(7) . ?
Y1 O1 2.373(4) . ?
Y1 N1 2.275(5) . ?
Y1 N2 2.268(4) . ?
Y1 C2 3.025(6) . ?
O1 C38 1.446(9) . ?
O1 C41 1.459(8) . ?
N1 C2 1.348(7) . ?
N1 C6 1.435(7) . ?
N2 C4 1.347(7) . ?
N2 C22 1.440(7) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.509(8) . ?
C2 C3 1.402(8) . ?
C3 H3 0.9500 . ?
C3 C4 1.394(7) . ?
C4 C5 1.497(8) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.391(11) . ?
C6 C11 1.398(9) . ?
C7 C8 1.398(10) . ?
C7 C12 1.514(16) . ?
C8 H8 0.9500 . ?
C8 C9 1.337(11) . ?
C9 H9 0.9500 . ?
C9 C10 1.340(11) . ?
C10 H10 0.9500 . ?
C10 C11 1.428(9) . ?
C11 C17 1.598(15) . ?
C12 H12 1.0000 . ?
C12 C13 1.616(18) . ?
C12 C15 1.391(14) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.434(17) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.418(16) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17 1.0000 . ?
C17 C18 1.849(19) . ?
C17 C20 1.64(2) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.141(14) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.481(18) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.424(8) . ?
C22 C27 1.395(8) . ?
C23 C24 1.392(8) . ?
C23 C28 1.529(8) . ?
C24 H24 0.9500 . ?
C24 C25 1.375(9) . ?
C25 H25 0.9500 . ?
C25 C26 1.367(9) . ?
C26 H26 0.9500 . ?
C26 C27 1.400(8) . ?
C27 C33 1.519(8) . ?
C28 H28 1.0000 . ?
C28 C29 1.557(9) . ?
C28 C31 1.512(8) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.512(10) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.516(9) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33 1.0000 . ?
C33 C34 1.567(11) . ?
C33 C36 1.527(10) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.403(12) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.519(10) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 H38C 0.9900 . ?
C38 H38D 0.9900 . ?
C38 C39 1.48(2) . ?
C38 C39A 1.48(2) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.47(6) . ?
C39A H39C 0.9900 . ?
C39A H39D 0.9900 . ?
C39A C40A 1.47(6) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.502(16) . ?
C40A H40C 0.9900 . ?
C40A H40D 0.9900 . ?
C40A C41 1.494(19) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 H41C 0.9900 . ?
C41 H41D 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
I1 Y1 I2 136.22(2) . . ?
I1 Y1 C2 84.26(11) . . ?
I2 Y1 C2 113.56(11) . . ?
O1 Y1 I1 89.11(11) . . ?
O1 Y1 I2 80.20(11) . . ?
O1 Y1 C2 165.23(15) . . ?
N1 Y1 I1 98.17(12) . . ?
N1 Y1 I2 89.59(12) . . ?
N1 Y1 O1 169.79(16) . . ?
N1 Y1 C2 24.65(16) . . ?
N2 Y1 I1 103.74(11) . . ?
N2 Y1 I2 119.64(11) . . ?
N2 Y1 O1 97.55(16) . . ?
N2 Y1 N1 87.72(18) . . ?
N2 Y1 C2 71.40(16) . . ?
C38 O1 Y1 119.9(4) . . ?
C38 O1 C41 110.2(6) . . ?
C41 O1 Y1 125.6(4) . . ?
C2 N1 Y1 110.6(4) . . ?
C2 N1 C6 115.5(5) . . ?
C6 N1 Y1 131.8(4) . . ?
C4 N2 Y1 114.0(3) . . ?
C4 N2 C22 120.1(4) . . ?
C22 N2 Y1 123.5(3) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
N1 C2 Y1 44.7(3) . . ?
N1 C2 C1 119.8(5) . . ?
N1 C2 C3 124.7(5) . . ?
C1 C2 Y1 151.4(4) . . ?
C3 C2 Y1 85.3(3) . . ?
C3 C2 C1 115.5(5) . . ?
C2 C3 H3 113.0 . . ?
C4 C3 C2 133.9(5) . . ?
C4 C3 H3 113.0 . . ?
N2 C4 C3 124.4(5) . . ?
N2 C4 C5 120.9(5) . . ?
C3 C4 C5 114.8(5) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 N1 117.9(6) . . ?
C7 C6 C11 121.1(6) . . ?
C11 C6 N1 121.0(6) . . ?
C6 C7 C8 117.8(9) . . ?
C6 C7 C12 120.7(7) . . ?
C8 C7 C12 120.6(9) . . ?
C7 C8 H8 118.8 . . ?
C9 C8 C7 122.5(8) . . ?
C9 C8 H8 118.8 . . ?
C8 C9 H9 120.1 . . ?
C8 C9 C10 119.9(7) . . ?
C10 C9 H9 120.1 . . ?
C9 C10 H10 118.9 . . ?
C9 C10 C11 122.2(7) . . ?
C11 C10 H10 118.9 . . ?
C6 C11 C10 116.4(7) . . ?
C6 C11 C17 123.5(7) . . ?
C10 C11 C17 119.7(8) . . ?
C7 C12 H12 106.5 . . ?
C7 C12 C13 118.3(10) . . ?
C13 C12 H12 106.5 . . ?
C15 C12 C7 98.4(12) . . ?
C15 C12 H12 106.5 . . ?
C15 C12 C13 119.6(11) . . ?
C12 C13 H13A 109.6 . . ?
C12 C13 H13B 109.6 . . ?
H13A C13 H13B 108.1 . . ?
C14 C13 C12 110.2(11) . . ?
C14 C13 H13A 109.6 . . ?
C14 C13 H13B 109.6 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 105.9 . . ?
C12 C15 H15B 105.9 . . ?
C12 C15 C16 125.9(12) . . ?
H15A C15 H15B 106.2 . . ?
C16 C15 H15A 105.9 . . ?
C16 C15 H15B 105.9 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C11 C17 H17 113.6 . . ?
C11 C17 C18 97.3(10) . . ?
C11 C17 C20 109.2(8) . . ?
C18 C17 H17 113.6 . . ?
C20 C17 H17 113.6 . . ?
C20 C17 C18 108.4(10) . . ?
C17 C18 H18A 106.8 . . ?
C17 C18 H18B 106.8 . . ?
H18A C18 H18B 106.6 . . ?
C19 C18 C17 122.2(14) . . ?
C19 C18 H18A 106.8 . . ?
C19 C18 H18B 106.8 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.8 . . ?
C17 C20 H20B 109.8 . . ?
H20A C20 H20B 108.2 . . ?
C21 C20 C17 109.4(10) . . ?
C21 C20 H20A 109.8 . . ?
C21 C20 H20B 109.8 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 N2 120.2(5) . . ?
C27 C22 N2 118.6(5) . . ?
C27 C22 C23 121.2(5) . . ?
C22 C23 C28 123.2(5) . . ?
C24 C23 C22 117.5(5) . . ?
C24 C23 C28 119.2(5) . . ?
C23 C24 H24 119.0 . . ?
C25 C24 C23 122.0(6) . . ?
C25 C24 H24 119.0 . . ?
C24 C25 H25 120.4 . . ?
C26 C25 C24 119.2(5) . . ?
C26 C25 H25 120.4 . . ?
C25 C26 H26 118.7 . . ?
C25 C26 C27 122.5(5) . . ?
C27 C26 H26 118.7 . . ?
C22 C27 C26 117.5(5) . . ?
C22 C27 C33 123.5(5) . . ?
C26 C27 C33 119.0(5) . . ?
C23 C28 H28 106.4 . . ?
C23 C28 C29 111.8(5) . . ?
C29 C28 H28 106.4 . . ?
C31 C28 C23 112.6(5) . . ?
C31 C28 H28 106.4 . . ?
C31 C28 C29 112.7(5) . . ?
C28 C29 H29A 108.2 . . ?
C28 C29 H29B 108.2 . . ?
H29A C29 H29B 107.3 . . ?
C30 C29 C28 116.5(6) . . ?
C30 C29 H29A 108.2 . . ?
C30 C29 H29B 108.2 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.0 . . ?
C28 C31 H31B 109.0 . . ?
C28 C31 C32 113.1(6) . . ?
H31A C31 H31B 107.8 . . ?
C32 C31 H31A 109.0 . . ?
C32 C31 H31B 109.0 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C27 C33 H33 110.0 . . ?
C27 C33 C34 109.1(5) . . ?
C27 C33 C36 110.4(5) . . ?
C34 C33 H33 110.0 . . ?
C36 C33 H33 110.0 . . ?
C36 C33 C34 107.4(6) . . ?
C33 C34 H34A 107.6 . . ?
C33 C34 H34B 107.6 . . ?
H34A C34 H34B 107.0 . . ?
C35 C34 C33 118.8(8) . . ?
C35 C34 H34A 107.6 . . ?
C35 C34 H34B 107.6 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 108.5 . . ?
C33 C36 H36B 108.5 . . ?
H36A C36 H36B 107.5 . . ?
C37 C36 C33 115.0(7) . . ?
C37 C36 H36A 108.5 . . ?
C37 C36 H36B 108.5 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O1 C38 H38A 110.7 . . ?
O1 C38 H38B 110.7 . . ?
O1 C38 H38C 111.1 . . ?
O1 C38 H38D 111.1 . . ?
O1 C38 C39 105.3(18) . . ?
O1 C38 C39A 103(3) . . ?
H38A C38 H38B 108.8 . . ?
H38C C38 H38D 109.1 . . ?
C39 C38 H38A 110.7 . . ?
C39 C38 H38B 110.7 . . ?
C39A C38 H38C 111.1 . . ?
C39A C38 H38D 111.1 . . ?
C38 C39 H39A 110.1 . . ?
C38 C39 H39B 110.1 . . ?
H39A C39 H39B 108.4 . . ?
C40 C39 C38 108(4) . . ?
C40 C39 H39A 110.1 . . ?
C40 C39 H39B 110.1 . . ?
C38 C39A H39C 110.8 . . ?
C38 C39A H39D 110.8 . . ?
H39C C39A H39D 108.8 . . ?
C40A C39A C38 105(5) . . ?
C40A C39A H39C 110.8 . . ?
C40A C39A H39D 110.8 . . ?
C39 C40 H40A 110.8 . . ?
C39 C40 H40B 110.8 . . ?
C39 C40 C41 105(2) . . ?
H40A C40 H40B 108.8 . . ?
C41 C40 H40A 110.8 . . ?
C41 C40 H40B 110.8 . . ?
C39A C40A H40C 111.5 . . ?
C39A C40A H40D 111.5 . . ?
C39A C40A C41 101(5) . . ?
H40C C40A H40D 109.4 . . ?
C41 C40A H40C 111.5 . . ?
C41 C40A H40D 111.5 . . ?
O1 C41 C40 106.4(13) . . ?
O1 C41 C40A 101.6(18) . . ?
O1 C41 H41A 110.4 . . ?
O1 C41 H41B 110.4 . . ?
O1 C41 H41C 111.5 . . ?
O1 C41 H41D 111.5 . . ?
C40 C41 H41A 110.4 . . ?
C40 C41 H41B 110.4 . . ?
C40A C41 H41C 111.5 . . ?
C40A C41 H41D 111.5 . . ?
H41A C41 H41B 108.6 . . ?
H41C C41 H41D 109.3 . . ?

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
Y1 O1 C38 C39 -168(6) . . . . ?
Y1 O1 C38 C39A -156(8) . . . . ?
Y1 O1 C41 C40 152.6(16) . . . . ?
Y1 O1 C41 C40A -179(2) . . . . ?
Y1 N1 C2 C1 149.3(5) . . . . ?
Y1 N1 C2 C3 -32.6(7) . . . . ?
Y1 N1 C6 C7 120.7(7) . . . . ?
Y1 N1 C6 C11 -60.1(7) . . . . ?
Y1 N2 C4 C3 17.8(7) . . . . ?
Y1 N2 C4 C5 -162.1(4) . . . . ?
Y1 N2 C22 C23 87.9(5) . . . . ?
Y1 N2 C22 C27 -90.5(5) . . . . ?
Y1 C2 C3 C4 -31.7(7) . . . . ?
O1 C38 C39 C40 21(9) . . . . ?
O1 C38 C39A C40A -28(12) . . . . ?
N1 C2 C3 C4 -9.4(11) . . . . ?
N1 C6 C7 C8 175.9(7) . . . . ?
N1 C6 C7 C12 6.8(13) . . . . ?
N1 C6 C11 C10 -175.2(6) . . . . ?
N1 C6 C11 C17 11.6(11) . . . . ?
N2 C22 C23 C24 179.1(5) . . . . ?
N2 C22 C23 C28 2.1(8) . . . . ?
N2 C22 C27 C26 179.6(5) . . . . ?
N2 C22 C27 C33 -0.5(8) . . . . ?
C1 C2 C3 C4 168.8(7) . . . . ?
C2 N1 C6 C7 -77.6(8) . . . . ?
C2 N1 C6 C11 101.6(7) . . . . ?
C2 C3 C4 N2 19.3(11) . . . . ?
C2 C3 C4 C5 -160.7(7) . . . . ?
C4 N2 C22 C23 -73.3(7) . . . . ?
C4 N2 C22 C27 108.3(6) . . . . ?
C6 N1 C2 Y1 -165.5(6) . . . . ?
C6 N1 C2 C1 -16.2(8) . . . . ?
C6 N1 C2 C3 161.9(6) . . . . ?
C6 C7 C8 C9 0.5(15) . . . . ?
C6 C7 C12 C13 130.0(11) . . . . ?
C6 C7 C12 C15 -99.7(11) . . . . ?
C6 C11 C17 C18 -126.1(8) . . . . ?
C6 C11 C17 C20 121.4(10) . . . . ?
C7 C6 C11 C10 4.0(10) . . . . ?
C7 C6 C11 C17 -169.2(9) . . . . ?
C7 C8 C9 C10 1.5(14) . . . . ?
C7 C12 C13 C14 -163.9(11) . . . . ?
C7 C12 C15 C16 -70.1(15) . . . . ?
C8 C7 C12 C13 -38.9(17) . . . . ?
C8 C7 C12 C15 91.5(12) . . . . ?
C8 C9 C10 C11 -0.7(12) . . . . ?
C9 C10 C11 C6 -2.0(10) . . . . ?
C9 C10 C11 C17 171.5(9) . . . . ?
C10 C11 C17 C18 60.9(10) . . . . ?
C10 C11 C17 C20 -51.5(13) . . . . ?
C11 C6 C7 C8 -3.3(12) . . . . ?
C11 C6 C7 C12 -172.4(9) . . . . ?
C11 C17 C18 C19 140.2(17) . . . . ?
C11 C17 C20 C21 -160.8(10) . . . . ?
C12 C7 C8 C9 169.6(10) . . . . ?
C13 C12 C15 C16 59(2) . . . . ?
C15 C12 C13 C14 76.2(17) . . . . ?
C18 C17 C20 C21 94.3(13) . . . . ?
C20 C17 C18 C19 -106.7(18) . . . . ?
C22 N2 C4 C3 -179.3(5) . . . . ?
C22 N2 C4 C5 0.8(8) . . . . ?
C22 C23 C24 C25 2.2(9) . . . . ?
C22 C23 C28 C29 -106.3(6) . . . . ?
C22 C23 C28 C31 125.7(6) . . . . ?
C22 C27 C33 C34 -112.1(7) . . . . ?
C22 C27 C33 C36 130.1(7) . . . . ?
C23 C22 C27 C26 1.2(8) . . . . ?
C23 C22 C27 C33 -178.9(5) . . . . ?
C23 C24 C25 C26 -0.6(9) . . . . ?
C23 C28 C29 C30 -72.8(8) . . . . ?
C23 C28 C31 C32 -167.5(6) . . . . ?
C24 C23 C28 C29 76.7(7) . . . . ?
C24 C23 C28 C31 -51.3(7) . . . . ?
C24 C25 C26 C27 -0.8(10) . . . . ?
C25 C26 C27 C22 0.5(9) . . . . ?
C25 C26 C27 C33 -179.4(6) . . . . ?
C26 C27 C33 C34 67.9(7) . . . . ?
C26 C27 C33 C36 -50.0(8) . . . . ?
C27 C22 C23 C24 -2.5(8) . . . . ?
C27 C22 C23 C28 -179.5(5) . . . . ?
C27 C33 C34 C35 59.9(10) . . . . ?
C27 C33 C36 C37 -174.6(7) . . . . ?
C28 C23 C24 C25 179.4(6) . . . . ?
C29 C28 C31 C32 64.9(8) . . . . ?
C31 C28 C29 C30 55.2(8) . . . . ?
C34 C33 C36 C37 66.5(9) . . . . ?
C36 C33 C34 C35 179.7(8) . . . . ?
C38 O1 C41 C40 -3.7(18) . . . . ?
C38 O1 C41 C40A 24(2) . . . . ?
C38 C39 C40 C41 -23(9) . . . . ?
C38 C39A C40A C41 43(11) . . . . ?
C39 C40 C41 O1 16(6) . . . . ?
C39A C40A C41 O1 -40(7) . . . . ?
C41 O1 C38 C39 -10(6) . . . . ?
C41 O1 C38 C39A 2(8) . . . . ?

_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_3_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 2345766'
loop_
_audit_author_name
_audit_author_address
'Yi Wang'
;Peking University
China
;
_audit_update_record             
;
2024-04-04 deposited with the CCDC.	2024-05-13 downloaded from the CCDC.
;
_audit_creation_date             2024-01-04
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C41 H65 I2 N2 O Sm'
_chemical_formula_sum            'C41 H65 I2 N2 O Sm'
_chemical_formula_weight         1006.10
_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'
I I -0.4742 1.8119 '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'
Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.5729(3)
_cell_length_b                   21.8852(4)
_cell_length_c                   15.9583(3)
_cell_angle_alpha                90
_cell_angle_beta                 99.806(2)
_cell_angle_gamma                90
_cell_volume                     4326.94(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    15345
_cell_measurement_temperature    180.00(10)
_cell_measurement_theta_max      29.5540
_cell_measurement_theta_min      2.2680
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.814
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68491
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.22a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light orange'
_exptl_crystal_density_diffrn    1.544
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2004
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0248
_diffrn_reflns_av_unetI/netI     0.0306
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.902
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            32901
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.902
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.516
_diffrn_reflns_theta_min         2.126
_diffrn_ambient_temperature      180.00
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.902
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9098
_reflns_number_total             10887
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.596
_refine_diff_density_min         -1.526
_refine_diff_density_rms         0.119
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     416
_refine_ls_number_reflns         10887
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0387
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0445P)²+11.5948P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0990
_refine_ls_wR_factor_ref         0.1038
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 C37-C36
 1.5 with sigma of 0.01
 C35-C34 \\sim C37-C36
 with sigma of 0.02
2. Rigid bond restraints
 O1, C38
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 O1, C41
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C34, C33
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C23, C28
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
3. Uiso/Uaniso restraints and constraints
C29 \\sim C30 \\sim C31 \\sim C32: within 2A with sigma of 0.001 and sigma for
terminal atoms of 0.002 within 2A
Uanis(C28) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C31) \\sim Ueq, Uanis(C32) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C39) = Uanis(C41) = Uanis(C40) = Uanis(C38)
4.a Ternary CH refined with riding coordinates:
 C12(H12), C17(H17), C28(H28), C33(H33)
4.b Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C15(H15A,H15B), C18(H18A,H18B), C20(H20A,H20B), C29(H29A,
 H29B), C31(H31A,H31B), C34(H34A,H34B), C36(H36A,H36B), C38(H38A,H38B),
 C39(H39A,H39B), C40(H40A,H40B), C41(H41A,H41B)
4.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C8(H8), C9(H9), C10(H10), C24(H24), C25(H25), C26(H26)
4.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C5(H5A,H5B,H5C), C14(H14A,H14B,H14C), C16(H16A,H16B,H16C),
 C19(H19A,H19B,H19C), C21(H21A,H21B,H21C), C30(H30A,H30B,H30C), C32(H32A,H32B,
 H32C), C35(H35A,H35B,H35C), C37(H37A,H37B,H37C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sm1 Sm 0.25496(2) 0.74765(2) 0.42878(2) 0.02404(6) Uani 1 1 d . . . . .
I1 I 0.14939(3) 0.69901(2) 0.25788(2) 0.04694(9) Uani 1 1 d . . . . .
I2 I 0.22336(3) 0.73928(2) 0.60991(2) 0.04400(9) Uani 1 1 d . . . . .
O1 O 0.0964(3) 0.81346(17) 0.3977(2) 0.0501(7) Uani 1 1 d . U . . .
N1 N 0.3856(2) 0.82168(13) 0.42793(19) 0.0231(6) Uani 1 1 d . . . . .
N2 N 0.3911(3) 0.67694(14) 0.4261(2) 0.0267(6) Uani 1 1 d . . . . .
C1 C 0.5568(3) 0.85819(18) 0.5154(3) 0.0325(8) Uani 1 1 d . . . . .
H1A H 0.538359 0.895911 0.483110 0.049 Uiso 1 1 calc R U . . .
H1B H 0.628921 0.844621 0.508140 0.049 Uiso 1 1 calc R U . . .
H1C H 0.555940 0.865795 0.575827 0.049 Uiso 1 1 calc R U . . .
C2 C 0.4752(3) 0.80923(16) 0.4834(2) 0.0238(7) Uani 1 1 d . . . . .
C3 C 0.5009(3) 0.75045(16) 0.5174(2) 0.0281(8) Uani 1 1 d . . . . .
H3 H 0.548808 0.751488 0.570255 0.034 Uiso 1 1 calc R U . . .
C4 C 0.4717(3) 0.69125(17) 0.4906(2) 0.0285(8) Uani 1 1 d . . . . .
C5 C 0.5392(4) 0.6410(2) 0.5379(3) 0.0491(12) Uani 1 1 d . . . . .
H5A H 0.580466 0.657362 0.590747 0.074 Uiso 1 1 calc R U . . .
H5B H 0.589096 0.624898 0.502298 0.074 Uiso 1 1 calc R U . . .
H5C H 0.491963 0.608066 0.551209 0.074 Uiso 1 1 calc R U . . .
C6 C 0.3644(3) 0.88314(16) 0.3962(2) 0.0236(7) Uani 1 1 d . . . . .
C7 C 0.3335(3) 0.92905(17) 0.4496(2) 0.0262(7) Uani 1 1 d . . . . .
C8 C 0.3130(3) 0.98726(17) 0.4158(3) 0.0313(8) Uani 1 1 d . . . . .
H8 H 0.293105 1.018882 0.450856 0.038 Uiso 1 1 calc R U . . .
C9 C 0.3208(3) 1.00022(18) 0.3318(3) 0.0350(9) Uani 1 1 d . . . . .
H9 H 0.306324 1.040254 0.309723 0.042 Uiso 1 1 calc R U . . .
C10 C 0.3495(3) 0.95488(19) 0.2812(3) 0.0332(8) Uani 1 1 d . . . . .
H10 H 0.354751 0.964077 0.223881 0.040 Uiso 1 1 calc R U . . .
C11 C 0.3714(3) 0.89539(17) 0.3110(2) 0.0268(7) Uani 1 1 d . . . . .
C12 C 0.3228(3) 0.91806(17) 0.5420(2) 0.0277(7) Uani 1 1 d . . . . .
H12 H 0.355530 0.877118 0.557754 0.033 Uiso 1 1 calc R U . . .
C13 C 0.2043(3) 0.9143(2) 0.5553(3) 0.0374(9) Uani 1 1 d . . . . .
H13A H 0.166019 0.885196 0.513119 0.045 Uiso 1 1 calc R U . . .
H13B H 0.203316 0.896951 0.612399 0.045 Uiso 1 1 calc R U . . .
C14 C 0.1410(4) 0.9737(3) 0.5479(4) 0.0650(16) Uani 1 1 d . . . . .
H14A H 0.135308 0.989844 0.490035 0.098 Uiso 1 1 calc R U . . .
H14B H 0.178226 1.003536 0.588497 0.098 Uiso 1 1 calc R U . . .
H14C H 0.068498 0.966182 0.560527 0.098 Uiso 1 1 calc R U . . .
C15 C 0.3882(4) 0.9645(2) 0.6018(3) 0.0385(9) Uani 1 1 d . . . . .
H15A H 0.460993 0.968449 0.586659 0.046 Uiso 1 1 calc R U . . .
H15B H 0.352530 1.004943 0.593316 0.046 Uiso 1 1 calc R U . . .
C16 C 0.3995(5) 0.9470(3) 0.6953(3) 0.0519(12) Uani 1 1 d . . . . .
H16A H 0.429470 0.905638 0.703441 0.078 Uiso 1 1 calc R U . . .
H16B H 0.328483 0.948094 0.712687 0.078 Uiso 1 1 calc R U . . .
H16C H 0.447955 0.975883 0.729800 0.078 Uiso 1 1 calc R U . . .
C17 C 0.4033(3) 0.84783(19) 0.2507(2) 0.0326(8) Uani 1 1 d . . . . .
H17 H 0.406883 0.806766 0.278550 0.039 Uiso 1 1 calc R U . . .
C18 C 0.3215(5) 0.8459(3) 0.1681(3) 0.0530(13) Uani 1 1 d . . . . .
H18A H 0.248621 0.840119 0.182538 0.064 Uiso 1 1 calc R U . . .
H18B H 0.322031 0.886068 0.139560 0.064 Uiso 1 1 calc R U . . .
C19 C 0.3405(5) 0.7965(3) 0.1057(3) 0.0619(15) Uani 1 1 d . . . . .
H19A H 0.281217 0.796650 0.057108 0.093 Uiso 1 1 calc R U . . .
H19B H 0.343772 0.756588 0.133909 0.093 Uiso 1 1 calc R U . . .
H19C H 0.408811 0.804288 0.085822 0.093 Uiso 1 1 calc R U . . .
C20 C 0.5162(4) 0.8639(3) 0.2277(4) 0.0585(14) Uani 1 1 d . . . . .
H20A H 0.533635 0.833166 0.186539 0.070 Uiso 1 1 calc R U . . .
H20B H 0.510866 0.904068 0.198895 0.070 Uiso 1 1 calc R U . . .
C21 C 0.6050(4) 0.8662(3) 0.2988(5) 0.0730(19) Uani 1 1 d . . . . .
H21A H 0.672926 0.871900 0.277468 0.110 Uiso 1 1 calc R U . . .
H21B H 0.607880 0.827801 0.330780 0.110 Uiso 1 1 calc R U . . .
H21C H 0.594085 0.900318 0.336107 0.110 Uiso 1 1 calc R U . . .
C22 C 0.3903(3) 0.61560(17) 0.3927(3) 0.0307(8) Uani 1 1 d . . . . .
C23 C 0.4499(4) 0.6041(2) 0.3280(4) 0.0579(15) Uani 1 1 d . U . . .
C24 C 0.4567(5) 0.5438(2) 0.3004(4) 0.0628(16) Uani 1 1 d . . . . .
H24 H 0.498823 0.534932 0.257858 0.075 Uiso 1 1 calc R U . . .
C25 C 0.4039(4) 0.4975(2) 0.3334(3) 0.0454(11) Uani 1 1 d . . . . .
H25 H 0.410746 0.456634 0.314792 0.054 Uiso 1 1 calc R U . . .
C26 C 0.3418(4) 0.50990(19) 0.3927(3) 0.0440(11) Uani 1 1 d . . . . .
H26 H 0.303494 0.477538 0.413910 0.053 Uiso 1 1 calc R U . . .
C27 C 0.3323(4) 0.56917(19) 0.4238(3) 0.0369(9) Uani 1 1 d . . . . .
C28 C 0.4911(6) 0.6587(3) 0.2738(6) 0.089(2) Uani 1 1 d . U . . .
H28 H 0.440362 0.693519 0.276542 0.107 Uiso 1 1 calc R U . . .
C29 C 0.4861(7) 0.6447(3) 0.1786(5) 0.0820(18) Uani 1 1 d . U . . .
H29A H 0.512785 0.681250 0.152037 0.098 Uiso 1 1 calc R U . . .
H29B H 0.537631 0.611190 0.174029 0.098 Uiso 1 1 calc R U . . .
C30 C 0.3873(7) 0.6285(3) 0.1299(5) 0.0875(18) Uani 1 1 d . U . . .
H30A H 0.394840 0.626019 0.069839 0.131 Uiso 1 1 calc R U . . .
H30B H 0.332926 0.659314 0.136772 0.131 Uiso 1 1 calc R U . . .
H30C H 0.364613 0.588646 0.148723 0.131 Uiso 1 1 calc R U . . .
C31 C 0.5929(8) 0.6784(5) 0.3178(6) 0.112(2) Uani 1 1 d . U . . .
H31A H 0.583122 0.691948 0.375123 0.134 Uiso 1 1 calc R U . . .
H31B H 0.614717 0.714633 0.287734 0.134 Uiso 1 1 calc R U . . .
C32 C 0.6821(7) 0.6350(5) 0.3281(6) 0.111(2) Uani 1 1 d . U . . .
H32A H 0.680698 0.612252 0.274991 0.167 Uiso 1 1 calc R U . . .
H32B H 0.674942 0.606434 0.374083 0.167 Uiso 1 1 calc R U . . .
H32C H 0.750547 0.657127 0.342058 0.167 Uiso 1 1 calc R U . . .
C33 C 0.2687(6) 0.5793(3) 0.4935(4) 0.0698(18) Uani 1 1 d . U . . .
H33 H 0.301871 0.616847 0.522724 0.084 Uiso 1 1 calc R U . . .
C34 C 0.1629(8) 0.5951(4) 0.4683(5) 0.095(2) Uani 1 1 d D U . . .
H34A H 0.131184 0.603421 0.519876 0.114 Uiso 1 1 calc R U . . .
H34B H 0.160410 0.633736 0.435779 0.114 Uiso 1 1 calc R U . . .
C35 C 0.0992(7) 0.5535(4) 0.4201(5) 0.099(3) Uani 1 1 d D . . . .
H35A H 0.114450 0.554259 0.361883 0.148 Uiso 1 1 calc R U . . .
H35B H 0.023143 0.563639 0.419390 0.148 Uiso 1 1 calc R U . . .
H35C H 0.114185 0.512592 0.444257 0.148 Uiso 1 1 calc R U . . .
C36 C 0.2891(6) 0.5290(3) 0.5644(4) 0.0761(18) Uani 1 1 d D . . . .
H36A H 0.256205 0.490215 0.540763 0.091 Uiso 1 1 calc R U . . .
H36B H 0.367885 0.522166 0.579969 0.091 Uiso 1 1 calc R U . . .
C37 C 0.2460(8) 0.5438(4) 0.6417(4) 0.096(3) Uani 1 1 d D . . . .
H37A H 0.167027 0.545022 0.628566 0.144 Uiso 1 1 calc R U . . .
H37B H 0.273436 0.583745 0.663141 0.144 Uiso 1 1 calc R U . . .
H37C H 0.268796 0.512528 0.684982 0.144 Uiso 1 1 calc R U . . .
C38 C -0.0060(5) 0.7935(4) 0.4190(6) 0.0934(13) Uani 1 1 d . U . . .
H38A H -0.007376 0.799485 0.480289 0.112 Uiso 1 1 calc R U . . .
H38B H -0.019121 0.749784 0.404797 0.112 Uiso 1 1 calc R U . . .
C39 C -0.0881(5) 0.8329(4) 0.3660(5) 0.0934(13) Uani 1 1 d . . . . .
H39A H -0.138822 0.807053 0.326877 0.112 Uiso 1 1 calc R U . . .
H39B H -0.130055 0.855448 0.403175 0.112 Uiso 1 1 calc R U . . .
C40 C -0.0391(5) 0.8730(4) 0.3205(5) 0.0934(13) Uani 1 1 d . . . . .
H40A H -0.049147 0.915078 0.340569 0.112 Uiso 1 1 calc R U . . .
H40B H -0.072313 0.870543 0.259753 0.112 Uiso 1 1 calc R U . . .
C41 C 0.0758(5) 0.8594(4) 0.3300(5) 0.0934(13) Uani 1 1 d . U . . .
H41A H 0.119306 0.896614 0.345971 0.112 Uiso 1 1 calc R U . . .
H41B H 0.093811 0.843103 0.276222 0.112 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sm1 I1 3.0166(3) . ?
Sm1 I2 2.9896(3) . ?
Sm1 O1 2.441(3) . ?
Sm1 N1 2.309(3) . ?
Sm1 N2 2.313(3) . ?
Sm1 C2 3.070(4) . ?
Sm1 C4 3.001(4) . ?
O1 C38 1.454(8) . ?
O1 C41 1.466(8) . ?
N1 C2 1.336(5) . ?
N1 C6 1.446(4) . ?
N2 C4 1.353(5) . ?
N2 C22 1.444(5) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.511(5) . ?
C2 C3 1.412(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.394(5) . ?
C4 C5 1.511(5) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.414(5) . ?
C6 C11 1.403(5) . ?
C7 C8 1.390(5) . ?
C7 C12 1.523(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.390(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.366(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.397(5) . ?
C11 C17 1.517(5) . ?
C12 H12 1.0000 . ?
C12 C13 1.542(5) . ?
C12 C15 1.534(6) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.519(7) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.523(6) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17 1.0000 . ?
C17 C18 1.528(6) . ?
C17 C20 1.566(7) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.517(7) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.450(8) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.396(7) . ?
C22 C27 1.391(6) . ?
C23 C24 1.398(6) . ?
C23 C28 1.612(9) . ?
C24 H24 0.9500 . ?
C24 C25 1.366(8) . ?
C25 H25 0.9500 . ?
C25 C26 1.354(7) . ?
C26 H26 0.9500 . ?
C26 C27 1.401(6) . ?
C27 C33 1.493(7) . ?
C28 H28 1.0000 . ?
C28 C29 1.540(10) . ?
C28 C31 1.418(11) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.395(11) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.457(11) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33 1.0000 . ?
C33 C34 1.368(11) . ?
C33 C36 1.569(9) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.361(10) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.465(7) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.493(9) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.352(10) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.457(8) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
I1 Sm1 C2 130.41(6) . . ?
I2 Sm1 I1 137.905(11) . . ?
I2 Sm1 C2 90.84(6) . . ?
I2 Sm1 C4 85.38(7) . . ?
O1 Sm1 I1 78.81(8) . . ?
O1 Sm1 I2 89.69(9) . . ?
O1 Sm1 C2 117.69(11) . . ?
O1 Sm1 C4 166.89(11) . . ?
N1 Sm1 I1 116.50(7) . . ?
N1 Sm1 I2 105.11(7) . . ?
N1 Sm1 O1 98.17(12) . . ?
N1 Sm1 N2 86.55(11) . . ?
N1 Sm1 C2 23.82(10) . . ?
N1 Sm1 C4 71.55(10) . . ?
N2 Sm1 I1 87.72(8) . . ?
N2 Sm1 I2 101.39(8) . . ?
N2 Sm1 O1 166.45(11) . . ?
N2 Sm1 C2 70.39(10) . . ?
N2 Sm1 C4 25.55(11) . . ?
C4 Sm1 I1 112.78(7) . . ?
C4 Sm1 C2 50.40(10) . . ?
C38 O1 Sm1 120.0(4) . . ?
C38 O1 C41 109.0(4) . . ?
C41 O1 Sm1 126.2(3) . . ?
C2 N1 Sm1 111.9(2) . . ?
C2 N1 C6 120.4(3) . . ?
C6 N1 Sm1 124.5(2) . . ?
C4 N2 Sm1 106.9(2) . . ?
C4 N2 C22 117.0(3) . . ?
C22 N2 Sm1 132.1(2) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
N1 C2 Sm1 44.25(17) . . ?
N1 C2 C1 121.8(3) . . ?
N1 C2 C3 123.5(3) . . ?
C1 C2 Sm1 159.2(3) . . ?
C3 C2 Sm1 81.1(2) . . ?
C3 C2 C1 114.7(3) . . ?
C2 C3 H3 112.9 . . ?
C4 C3 C2 134.3(4) . . ?
C4 C3 H3 112.9 . . ?
N2 C4 Sm1 47.50(18) . . ?
N2 C4 C3 124.9(3) . . ?
N2 C4 C5 119.7(3) . . ?
C3 C4 Sm1 84.0(2) . . ?
C3 C4 C5 115.3(3) . . ?
C5 C4 Sm1 150.0(3) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 N1 120.2(3) . . ?
C11 C6 N1 118.6(3) . . ?
C11 C6 C7 121.1(3) . . ?
C6 C7 C12 123.4(3) . . ?
C8 C7 C6 118.0(3) . . ?
C8 C7 C12 118.6(3) . . ?
C7 C8 H8 119.3 . . ?
C9 C8 C7 121.5(4) . . ?
C9 C8 H8 119.3 . . ?
C8 C9 H9 120.3 . . ?
C10 C9 C8 119.4(4) . . ?
C10 C9 H9 120.3 . . ?
C9 C10 H10 118.9 . . ?
C9 C10 C11 122.2(4) . . ?
C11 C10 H10 118.9 . . ?
C6 C11 C17 123.4(3) . . ?
C10 C11 C6 117.8(3) . . ?
C10 C11 C17 118.8(3) . . ?
C7 C12 H12 106.5 . . ?
C7 C12 C13 112.8(3) . . ?
C7 C12 C15 111.8(3) . . ?
C13 C12 H12 106.5 . . ?
C15 C12 H12 106.5 . . ?
C15 C12 C13 112.2(3) . . ?
C12 C13 H13A 108.1 . . ?
C12 C13 H13B 108.1 . . ?
H13A C13 H13B 107.3 . . ?
C14 C13 C12 116.8(4) . . ?
C14 C13 H13A 108.1 . . ?
C14 C13 H13B 108.1 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.0 . . ?
C12 C15 H15B 109.0 . . ?
H15A C15 H15B 107.8 . . ?
C16 C15 C12 113.1(4) . . ?
C16 C15 H15A 109.0 . . ?
C16 C15 H15B 109.0 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C11 C17 H17 109.4 . . ?
C11 C17 C18 110.7(3) . . ?
C11 C17 C20 110.1(4) . . ?
C18 C17 H17 109.4 . . ?
C18 C17 C20 107.9(4) . . ?
C20 C17 H17 109.4 . . ?
C17 C18 H18A 108.5 . . ?
C17 C18 H18B 108.5 . . ?
H18A C18 H18B 107.5 . . ?
C19 C18 C17 115.3(4) . . ?
C19 C18 H18A 108.5 . . ?
C19 C18 H18B 108.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 108.4 . . ?
C17 C20 H20B 108.4 . . ?
H20A C20 H20B 107.4 . . ?
C21 C20 C17 115.6(5) . . ?
C21 C20 H20A 108.4 . . ?
C21 C20 H20B 108.4 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 N2 118.0(4) . . ?
C27 C22 N2 121.2(4) . . ?
C27 C22 C23 120.8(4) . . ?
C22 C23 C24 118.2(5) . . ?
C22 C23 C28 121.7(4) . . ?
C24 C23 C28 119.1(5) . . ?
C23 C24 H24 119.4 . . ?
C25 C24 C23 121.3(5) . . ?
C25 C24 H24 119.4 . . ?
C24 C25 H25 120.1 . . ?
C26 C25 C24 119.7(4) . . ?
C26 C25 H25 120.1 . . ?
C25 C26 H26 119.1 . . ?
C25 C26 C27 121.8(4) . . ?
C27 C26 H26 119.1 . . ?
C22 C27 C26 118.0(4) . . ?
C22 C27 C33 122.5(4) . . ?
C26 C27 C33 119.3(4) . . ?
C23 C28 H28 106.0 . . ?
C29 C28 C23 114.8(5) . . ?
C29 C28 H28 106.0 . . ?
C31 C28 C23 107.8(8) . . ?
C31 C28 H28 106.0 . . ?
C31 C28 C29 115.5(6) . . ?
C28 C29 H29A 107.6 . . ?
C28 C29 H29B 107.6 . . ?
H29A C29 H29B 107.0 . . ?
C30 C29 C28 118.9(6) . . ?
C30 C29 H29A 107.6 . . ?
C30 C29 H29B 107.6 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 107.8 . . ?
C28 C31 H31B 107.8 . . ?
C28 C31 C32 118.1(9) . . ?
H31A C31 H31B 107.1 . . ?
C32 C31 H31A 107.8 . . ?
C32 C31 H31B 107.8 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C27 C33 H33 103.7 . . ?
C27 C33 C36 113.0(5) . . ?
C34 C33 C27 115.9(6) . . ?
C34 C33 H33 103.7 . . ?
C34 C33 C36 114.9(6) . . ?
C36 C33 H33 103.7 . . ?
C33 C34 H34A 108.2 . . ?
C33 C34 H34B 108.2 . . ?
H34A C34 H34B 107.3 . . ?
C35 C34 C33 116.5(8) . . ?
C35 C34 H34A 108.2 . . ?
C35 C34 H34B 108.2 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 108.7 . . ?
C33 C36 H36B 108.7 . . ?
H36A C36 H36B 107.6 . . ?
C37 C36 C33 114.4(6) . . ?
C37 C36 H36A 108.7 . . ?
C37 C36 H36B 108.7 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O1 C38 H38A 110.9 . . ?
O1 C38 H38B 110.9 . . ?
O1 C38 C39 104.4(6) . . ?
H38A C38 H38B 108.9 . . ?
C39 C38 H38A 110.9 . . ?
C39 C38 H38B 110.9 . . ?
C38 C39 H39A 109.6 . . ?
C38 C39 H39B 109.6 . . ?
H39A C39 H39B 108.1 . . ?
C40 C39 C38 110.1(6) . . ?
C40 C39 H39A 109.6 . . ?
C40 C39 H39B 109.6 . . ?
C39 C40 H40A 109.6 . . ?
C39 C40 H40B 109.6 . . ?
C39 C40 C41 110.3(6) . . ?
H40A C40 H40B 108.1 . . ?
C41 C40 H40A 109.6 . . ?
C41 C40 H40B 109.6 . . ?
O1 C41 H41A 110.7 . . ?
O1 C41 H41B 110.7 . . ?
C40 C41 O1 105.3(6) . . ?
C40 C41 H41A 110.7 . . ?
C40 C41 H41B 110.7 . . ?
H41A C41 H41B 108.8 . . ?

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
Sm1 O1 C38 C39 -161.2(5) . . . . ?
Sm1 O1 C41 C40 163.5(5) . . . . ?
Sm1 N1 C2 C1 -160.1(3) . . . . ?
Sm1 N1 C2 C3 19.1(4) . . . . ?
Sm1 N1 C6 C7 85.3(4) . . . . ?
Sm1 N1 C6 C11 -92.4(4) . . . . ?
Sm1 N2 C4 C3 -35.7(5) . . . . ?
Sm1 N2 C4 C5 146.0(4) . . . . ?
Sm1 N2 C22 C23 118.3(4) . . . . ?
Sm1 N2 C22 C27 -61.8(5) . . . . ?
Sm1 C2 C3 C4 37.0(5) . . . . ?
O1 C38 C39 C40 -1.8(11) . . . . ?
N1 C2 C3 C4 23.6(7) . . . . ?
N1 C6 C7 C8 -179.3(3) . . . . ?
N1 C6 C7 C12 1.3(5) . . . . ?
N1 C6 C11 C10 179.3(3) . . . . ?
N1 C6 C11 C17 -1.8(5) . . . . ?
N2 C22 C23 C24 174.8(5) . . . . ?
N2 C22 C23 C28 -16.7(8) . . . . ?
N2 C22 C27 C26 -175.4(4) . . . . ?
N2 C22 C27 C33 -0.7(7) . . . . ?
C1 C2 C3 C4 -157.2(4) . . . . ?
C2 N1 C6 C7 -72.7(4) . . . . ?
C2 N1 C6 C11 109.6(4) . . . . ?
C2 C3 C4 Sm1 -37.7(5) . . . . ?
C2 C3 C4 N2 -12.0(7) . . . . ?
C2 C3 C4 C5 166.4(5) . . . . ?
C4 N2 C22 C23 -87.4(5) . . . . ?
C4 N2 C22 C27 92.5(5) . . . . ?
C6 N1 C2 Sm1 160.6(4) . . . . ?
C6 N1 C2 C1 0.5(5) . . . . ?
C6 N1 C2 C3 179.6(3) . . . . ?
C6 C7 C8 C9 0.9(6) . . . . ?
C6 C7 C12 C13 -105.3(4) . . . . ?
C6 C7 C12 C15 127.2(4) . . . . ?
C6 C11 C17 C18 129.1(4) . . . . ?
C6 C11 C17 C20 -111.7(4) . . . . ?
C7 C6 C11 C10 1.6(5) . . . . ?
C7 C6 C11 C17 -179.5(3) . . . . ?
C7 C8 C9 C10 -0.1(6) . . . . ?
C7 C12 C13 C14 -72.1(5) . . . . ?
C7 C12 C15 C16 -167.4(4) . . . . ?
C8 C7 C12 C13 75.4(4) . . . . ?
C8 C7 C12 C15 -52.2(5) . . . . ?
C8 C9 C10 C11 0.0(6) . . . . ?
C9 C10 C11 C6 -0.8(6) . . . . ?
C9 C10 C11 C17 -179.7(4) . . . . ?
C10 C11 C17 C18 -52.1(5) . . . . ?
C10 C11 C17 C20 67.1(5) . . . . ?
C11 C6 C7 C8 -1.7(5) . . . . ?
C11 C6 C7 C12 178.9(3) . . . . ?
C11 C17 C18 C19 -175.4(5) . . . . ?
C11 C17 C20 C21 60.5(6) . . . . ?
C12 C7 C8 C9 -179.7(4) . . . . ?
C13 C12 C15 C16 64.7(5) . . . . ?
C15 C12 C13 C14 55.2(6) . . . . ?
C18 C17 C20 C21 -178.5(5) . . . . ?
C20 C17 C18 C19 64.1(6) . . . . ?
C22 N2 C4 Sm1 -160.3(4) . . . . ?
C22 N2 C4 C3 164.0(4) . . . . ?
C22 N2 C4 C5 -14.4(6) . . . . ?
C22 C23 C24 C25 2.1(10) . . . . ?
C22 C23 C28 C29 -141.7(6) . . . . ?
C22 C23 C28 C31 88.0(7) . . . . ?
C22 C27 C33 C34 91.4(7) . . . . ?
C22 C27 C33 C36 -133.0(5) . . . . ?
C23 C22 C27 C26 4.5(7) . . . . ?
C23 C22 C27 C33 179.2(6) . . . . ?
C23 C24 C25 C26 1.4(9) . . . . ?
C23 C28 C29 C30 57.2(9) . . . . ?
C23 C28 C31 C32 63.5(10) . . . . ?
C24 C23 C28 C29 26.7(9) . . . . ?
C24 C23 C28 C31 -103.6(7) . . . . ?
C24 C25 C26 C27 -2.1(8) . . . . ?
C25 C26 C27 C22 -0.9(7) . . . . ?
C25 C26 C27 C33 -175.8(5) . . . . ?
C26 C27 C33 C34 -93.9(7) . . . . ?
C26 C27 C33 C36 41.7(8) . . . . ?
C27 C22 C23 C24 -5.1(8) . . . . ?
C27 C22 C23 C28 163.4(5) . . . . ?
C27 C33 C34 C35 62.0(9) . . . . ?
C27 C33 C36 C37 168.1(7) . . . . ?
C28 C23 C24 C25 -166.7(6) . . . . ?
C29 C28 C31 C32 -66.4(12) . . . . ?
C31 C28 C29 C30 -176.4(8) . . . . ?
C34 C33 C36 C37 -55.8(9) . . . . ?
C36 C33 C34 C35 -72.7(9) . . . . ?
C38 O1 C41 C40 8.3(9) . . . . ?
C38 C39 C40 C41 7.2(12) . . . . ?
C39 C40 C41 O1 -9.6(11) . . . . ?
C41 O1 C38 C39 -4.3(9) . . . . ?

_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_3_CCDC4
_database_code_depnum_ccdc_archive 'CCDC 2345764'
loop_
_audit_author_name
_audit_author_address
'Yi Wang'
;Peking University
China
;
_audit_update_record             
;
2024-04-04 deposited with the CCDC.	2024-05-13 downloaded from the CCDC.
;
_audit_creation_date             2024-01-03
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C88 H136 N4 O2 Sm2'
_chemical_formula_sum            'C88 H136 N4 O2 Sm2'
_chemical_formula_weight         1582.70
_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'
Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.8287(2)
_cell_length_b                   13.2492(2)
_cell_length_c                   15.2084(2)
_cell_angle_alpha                110.2990(10)
_cell_angle_beta                 94.3910(10)
_cell_angle_gamma                118.829(2)
_cell_volume                     2028.26(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    179.99(10)
_cell_measurement_reflns_used    20521
_cell_measurement_theta_min      2.5550
_cell_measurement_theta_max      29.5850
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.481
_exptl_absorpt_correction_T_min  0.35346
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.22a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.61
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.22
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0235
_diffrn_reflns_av_unetI/netI     0.0314
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.897
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            27011
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.897
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.596
_diffrn_reflns_theta_min         2.550
_diffrn_ambient_temperature      179.99(10)
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.897
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9490
_reflns_number_total             10250
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.639
_refine_diff_density_min         -0.428
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     455
_refine_ls_number_reflns         10250
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0246
_refine_ls_R_factor_gt           0.0219
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0299P)²+0.2273P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0549
_refine_ls_wR_factor_ref         0.0558
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(H41C)=Sof(H41D)=Sof(C42A)=Sof(H42C)=Sof(H42D)=Sof(H43C)=Sof(H43D)=1-FVAR(1)
 Sof(H41A)=Sof(H41B)=Sof(C42)=Sof(H42A)=Sof(H42B)=Sof(H43A)=Sof(H43B)=FVAR(1)
3.a Ternary CH refined with riding coordinates:
 C12(H12), C17(H17), C28(H28), C33(H33)
3.b Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C15(H15A,H15B), C18(H18A,H18B), C20(H20A,H20B), C29(H29A,
 H29B), C31(H31A,H31B), C34(H34A,H34B), C36(H36A,H36B), C41(H41A,H41B),
 C41(H41C,H41D), C42(H42A,H42B), C42A(H42C,H42D), C43(H43A,H43B), C43(H43C,
 H43D), C44(H44A,H44B)
3.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C8(H8), C9(H9), C10(H10), C24(H24), C25(H25), C26(H26), C38(H38),
 C39(H39), C40(H40)
3.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C5(H5A,H5B,H5C), C14(H14A,H14B,H14C), C16(H16A,H16B,H16C),
 C19(H19A,H19B,H19C), C21(H21A,H21B,H21C), C30(H30A,H30B,H30C), C32(H32A,H32B,
 H32C), C35(H35A,H35B,H35C), C37(H37A,H37B,H37C)
;
_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
Sm1 Sm 0.41616(2) 0.42422(2) 0.34951(2) 0.01718(3) Uani 1 1 d . . . . .
O1 O 0.17719(11) 0.29619(12) 0.28047(9) 0.0296(3) Uani 1 1 d . . . . .
N1 N 0.42905(12) 0.28380(13) 0.19565(10) 0.0185(3) Uani 1 1 d . . . . .
N2 N 0.44418(12) 0.53909(12) 0.24366(10) 0.0187(3) Uani 1 1 d . . . . .
C1 C 0.36281(18) 0.15439(17) 0.01584(13) 0.0291(4) Uani 1 1 d . . . . .
H1A H 0.428597 0.137893 0.025022 0.044 Uiso 1 1 calc R U . . .
H1B H 0.359751 0.171296 -0.041824 0.044 Uiso 1 1 calc R U . . .
H1C H 0.282395 0.079273 0.006048 0.044 Uiso 1 1 calc R U . . .
C2 C 0.39027(15) 0.27027(15) 0.10626(12) 0.0202(3) Uani 1 1 d . . . . .
C3 C 0.37289(16) 0.35793(16) 0.08565(12) 0.0223(3) Uani 1 1 d . . . . .
H3 H 0.329840 0.326251 0.019069 0.027 Uiso 1 1 calc R U . . .
C4 C 0.40806(15) 0.48473(15) 0.14633(12) 0.0199(3) Uani 1 1 d . . . . .
C5 C 0.40154(18) 0.55703(18) 0.08922(13) 0.0289(4) Uani 1 1 d . . . . .
H5A H 0.315584 0.533711 0.068787 0.043 Uiso 1 1 calc R U . . .
H5B H 0.428877 0.534336 0.031059 0.043 Uiso 1 1 calc R U . . .
H5C H 0.455981 0.649546 0.131085 0.043 Uiso 1 1 calc R U . . .
C6 C 0.46559(15) 0.19864(15) 0.20208(11) 0.0199(3) Uani 1 1 d . . . . .
C7 C 0.37872(16) 0.07811(16) 0.19555(13) 0.0235(4) Uani 1 1 d . . . . .
C8 C 0.41982(18) -0.00045(18) 0.20106(15) 0.0320(4) Uani 1 1 d . . . . .
H8 H 0.361920 -0.081707 0.198062 0.038 Uiso 1 1 calc R U . . .
C9 C 0.54172(19) 0.03689(19) 0.21069(16) 0.0370(5) Uani 1 1 d . . . . .
H9 H 0.567336 -0.018935 0.212448 0.044 Uiso 1 1 calc R U . . .
C10 C 0.62663(18) 0.15602(19) 0.21779(15) 0.0317(4) Uani 1 1 d . . . . .
H10 H 0.710953 0.181359 0.224428 0.038 Uiso 1 1 calc R U . . .
C11 C 0.59256(16) 0.24064(16) 0.21552(12) 0.0237(4) Uani 1 1 d . . . . .
C12 C 0.24123(16) 0.02980(16) 0.18035(13) 0.0248(4) Uani 1 1 d . . . . .
H12 H 0.225511 0.081065 0.152494 0.030 Uiso 1 1 calc R U . . .
C13 C 0.15687(18) -0.11153(18) 0.10350(15) 0.0337(4) Uani 1 1 d . . . . .
H13A H 0.184071 -0.121594 0.043550 0.040 Uiso 1 1 calc R U . . .
H13B H 0.167811 -0.165714 0.129660 0.040 Uiso 1 1 calc R U . . .
C14 C 0.0194(2) -0.1595(2) 0.07581(18) 0.0516(7) Uani 1 1 d . . . . .
H14A H -0.027502 -0.246113 0.021610 0.077 Uiso 1 1 calc R U . . .
H14B H 0.008411 -0.101898 0.055344 0.077 Uiso 1 1 calc R U . . .
H14C H -0.011380 -0.161353 0.132614 0.077 Uiso 1 1 calc R U . . .
C15 C 0.20858(18) 0.05472(17) 0.27731(14) 0.0292(4) Uani 1 1 d . . . . .
H15A H 0.262867 0.147743 0.321265 0.035 Uiso 1 1 calc R U . . .
H15B H 0.121574 0.032408 0.263597 0.035 Uiso 1 1 calc R U . . .
C16 C 0.2209(3) -0.0170(2) 0.33174(18) 0.0509(6) Uani 1 1 d . . . . .
H16A H 0.168053 -0.109409 0.289263 0.076 Uiso 1 1 calc R U . . .
H16B H 0.194822 0.003282 0.390954 0.076 Uiso 1 1 calc R U . . .
H16C H 0.307968 0.008753 0.350318 0.076 Uiso 1 1 calc R U . . .
C17 C 0.68917(16) 0.37310(17) 0.22596(13) 0.0252(4) Uani 1 1 d . . . . .
H17 H 0.664392 0.432532 0.263059 0.030 Uiso 1 1 calc R U . . .
C18 C 0.69133(18) 0.37849(19) 0.12681(15) 0.0323(4) Uani 1 1 d . . . . .
H18A H 0.610890 0.363151 0.096343 0.039 Uiso 1 1 calc R U . . .
H18B H 0.757645 0.466172 0.139096 0.039 Uiso 1 1 calc R U . . .
C19 C 0.7131(2) 0.2834(2) 0.05384(16) 0.0438(5) Uani 1 1 d . . . . .
H19A H 0.713730 0.294462 -0.006593 0.066 Uiso 1 1 calc R U . . .
H19B H 0.646199 0.195781 0.038774 0.066 Uiso 1 1 calc R U . . .
H19C H 0.793377 0.298545 0.082353 0.066 Uiso 1 1 calc R U . . .
C20 C 0.82147(17) 0.42655(19) 0.28565(14) 0.0315(4) Uani 1 1 d . . . . .
H20A H 0.849055 0.370266 0.249832 0.038 Uiso 1 1 calc R U . . .
H20B H 0.878270 0.512442 0.289234 0.038 Uiso 1 1 calc R U . . .
C21 C 0.83485(19) 0.4382(2) 0.38926(16) 0.0410(5) Uani 1 1 d . . . . .
H21A H 0.785668 0.352628 0.386731 0.062 Uiso 1 1 calc R U . . .
H21B H 0.804795 0.490925 0.424936 0.062 Uiso 1 1 calc R U . . .
H21C H 0.922715 0.478451 0.423050 0.062 Uiso 1 1 calc R U . . .
C22 C 0.48491(16) 0.67184(15) 0.29546(12) 0.0205(3) Uani 1 1 d . . . . .
C23 C 0.61361(16) 0.76568(16) 0.33824(12) 0.0230(3) Uani 1 1 d . . . . .
C24 C 0.65175(18) 0.89355(17) 0.39117(14) 0.0292(4) Uani 1 1 d . . . . .
H24 H 0.738180 0.957548 0.420494 0.035 Uiso 1 1 calc R U . . .
C25 C 0.56693(19) 0.92895(17) 0.40184(15) 0.0332(4) Uani 1 1 d . . . . .
H25 H 0.594880 1.016556 0.437661 0.040 Uiso 1 1 calc R U . . .
C26 C 0.44121(17) 0.83658(16) 0.36024(14) 0.0283(4) Uani 1 1 d . . . . .
H26 H 0.383093 0.861564 0.367291 0.034 Uiso 1 1 calc R U . . .
C27 C 0.39761(16) 0.70689(16) 0.30791(12) 0.0233(3) Uani 1 1 d . . . . .
C28 C 0.70957(16) 0.72976(16) 0.32450(13) 0.0260(4) Uani 1 1 d . . . . .
H28 H 0.670849 0.641436 0.320040 0.031 Uiso 1 1 calc R U . . .
C29 C 0.82850(17) 0.81819(18) 0.41266(15) 0.0331(4) Uani 1 1 d . . . . .
H29A H 0.872001 0.905375 0.416132 0.040 Uiso 1 1 calc R U . . .
H29B H 0.804232 0.823804 0.473598 0.040 Uiso 1 1 calc R U . . .
C30 C 0.91889(19) 0.7745(2) 0.40882(18) 0.0434(5) Uani 1 1 d . . . . .
H30A H 0.952664 0.780123 0.353819 0.065 Uiso 1 1 calc R U . . .
H30B H 0.875017 0.685571 0.399784 0.065 Uiso 1 1 calc R U . . .
H30C H 0.987194 0.829710 0.470374 0.065 Uiso 1 1 calc R U . . .
C31 C 0.73786(18) 0.72266(19) 0.22680(15) 0.0357(5) Uani 1 1 d . . . . .
H31A H 0.796324 0.693931 0.218373 0.043 Uiso 1 1 calc R U . . .
H31B H 0.659614 0.657095 0.172387 0.043 Uiso 1 1 calc R U . . .
C32 C 0.7936(2) 0.8485(2) 0.21886(19) 0.0486(6) Uani 1 1 d . . . . .
H32A H 0.807283 0.835776 0.154393 0.073 Uiso 1 1 calc R U . . .
H32B H 0.873314 0.913107 0.270428 0.073 Uiso 1 1 calc R U . . .
H32C H 0.736300 0.877639 0.226623 0.073 Uiso 1 1 calc R U . . .
C33 C 0.25782(16) 0.60921(16) 0.26396(13) 0.0242(4) Uani 1 1 d . . . . .
H33 H 0.246465 0.527053 0.217797 0.029 Uiso 1 1 calc R U . . .
C34 C 0.19445(17) 0.58156(18) 0.34244(14) 0.0304(4) Uani 1 1 d . . . . .
H34A H 0.107503 0.507388 0.308173 0.036 Uiso 1 1 calc R U . . .
H34B H 0.237457 0.555296 0.377579 0.036 Uiso 1 1 calc R U . . .
C35 C 0.1914(2) 0.6895(2) 0.41821(18) 0.0508(6) Uani 1 1 d . . . . .
H35A H 0.160336 0.725548 0.385087 0.076 Uiso 1 1 calc R U . . .
H35B H 0.275704 0.756567 0.462667 0.076 Uiso 1 1 calc R U . . .
H35C H 0.136254 0.656312 0.455928 0.076 Uiso 1 1 calc R U . . .
C36 C 0.19645(18) 0.64752(18) 0.20222(14) 0.0311(4) Uani 1 1 d . . . . .
H36A H 0.194944 0.721430 0.246957 0.037 Uiso 1 1 calc R U . . .
H36B H 0.248330 0.675885 0.160323 0.037 Uiso 1 1 calc R U . . .
C37 C 0.0653(2) 0.5413(2) 0.13758(17) 0.0464(6) Uani 1 1 d . . . . .
H37A H 0.065336 0.466811 0.094038 0.070 Uiso 1 1 calc R U . . .
H37B H 0.033915 0.571190 0.098090 0.070 Uiso 1 1 calc R U . . .
H37C H 0.011544 0.517129 0.178652 0.070 Uiso 1 1 calc R U . . .
C38 C 0.62232(15) 0.56216(16) 0.48703(12) 0.0213(3) Uani 1 1 d . . . . .
H38 H 0.705827 0.606402 0.485178 0.026 Uiso 1 1 calc R U . . .
C39 C 0.55506(16) 0.62599(15) 0.50309(12) 0.0219(3) Uani 1 1 d . . . . .
H39 H 0.587468 0.704680 0.498444 0.026 Uiso 1 1 calc R U . . .
C40 C 0.43852(16) 0.56963(16) 0.52622(12) 0.0226(3) Uani 1 1 d . . . . .
H40 H 0.402508 0.617957 0.549626 0.027 Uiso 1 1 calc R U . . .
C41 C 0.10555(18) 0.2405(2) 0.18000(15) 0.0362(5) Uani 1 1 d . . . . .
H41A H 0.136633 0.194991 0.134839 0.043 Uiso 0.669(11) 1 calc R U P A 1
H41B H 0.109745 0.307315 0.162383 0.043 Uiso 0.669(11) 1 calc R U P A 1
H41C H 0.099718 0.159547 0.141189 0.043 Uiso 0.331(11) 1 calc R U P A 2
H41D H 0.146032 0.300225 0.150644 0.043 Uiso 0.331(11) 1 calc R U P A 2
C42 C -0.0261(3) 0.1477(5) 0.1750(3) 0.0450(13) Uani 0.669(11) 1 d . . P A 1
H42A H -0.087384 0.139826 0.125080 0.054 Uiso 0.669(11) 1 calc R U P A 1
H42B H -0.041142 0.061791 0.158754 0.054 Uiso 0.669(11) 1 calc R U P A 1
C42A C -0.0196(6) 0.2152(10) 0.1794(5) 0.039(2) Uani 0.331(11) 1 d . . P A 2
H42C H -0.084058 0.134352 0.121942 0.047 Uiso 0.331(11) 1 calc R U P A 2
H42D H -0.025442 0.286313 0.177644 0.047 Uiso 0.331(11) 1 calc R U P A 2
C43 C -0.03489(19) 0.2047(2) 0.2746(2) 0.0509(6) Uani 1 1 d . . . . .
H43A H -0.097117 0.137748 0.290579 0.061 Uiso 0.669(11) 1 calc R U P A 1
H43B H -0.057801 0.267772 0.280616 0.061 Uiso 0.669(11) 1 calc R U P A 1
H43C H -0.076393 0.248049 0.305566 0.061 Uiso 0.331(11) 1 calc R U P A 2
H43D H -0.085761 0.113642 0.262004 0.061 Uiso 0.331(11) 1 calc R U P A 2
C44 C 0.09416(17) 0.26900(19) 0.34000(15) 0.0323(4) Uani 1 1 d . . . . .
H44A H 0.116850 0.349389 0.396143 0.039 Uiso 1 1 calc R U . . .
H44B H 0.098987 0.211802 0.365799 0.039 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sm1 O1 2.5757(12) . ?
Sm1 N1 2.5098(13) . ?
Sm1 N2 2.5095(14) . ?
Sm1 C38 2.5590(15) . ?
Sm1 C38 2.5336(17) 2_666 ?
Sm1 C39 2.4927(16) . ?
Sm1 C39 2.5979(17) 2_666 ?
Sm1 C40 2.6025(16) . ?
Sm1 C40 2.5023(17) 2_666 ?
O1 C41 1.440(2) . ?
O1 C44 1.445(2) . ?
N1 C2 1.330(2) . ?
N1 C6 1.443(2) . ?
N2 C4 1.326(2) . ?
N2 C22 1.441(2) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.520(2) . ?
C2 C3 1.410(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.417(2) . ?
C4 C5 1.524(2) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.400(2) . ?
C6 C11 1.414(2) . ?
C7 C8 1.397(2) . ?
C7 C12 1.523(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.371(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.377(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.395(2) . ?
C11 C17 1.523(2) . ?
C12 H12 1.0000 . ?
C12 C13 1.542(2) . ?
C12 C15 1.533(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.520(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.511(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17 1.0000 . ?
C17 C18 1.536(3) . ?
C17 C20 1.538(2) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.521(3) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.517(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.411(2) . ?
C22 C27 1.407(2) . ?
C23 C24 1.397(2) . ?
C23 C28 1.523(2) . ?
C24 H24 0.9500 . ?
C24 C25 1.377(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.379(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.398(2) . ?
C27 C33 1.522(2) . ?
C28 H28 1.0000 . ?
C28 C29 1.540(2) . ?
C28 C31 1.538(3) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.522(3) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.519(3) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33 1.0000 . ?
C33 C34 1.544(3) . ?
C33 C36 1.537(2) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.514(3) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.510(3) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38 0.9500 . ?
C38 C39 1.453(2) . ?
C38 C40 1.455(2) 2_666 ?
C39 H39 0.9500 . ?
C39 C40 1.450(2) . ?
C40 H40 0.9500 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 H41C 0.9900 . ?
C41 H41D 0.9900 . ?
C41 C42 1.511(4) . ?
C41 C42A 1.472(7) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.480(5) . ?
C42A H42C 0.9900 . ?
C42A H42D 0.9900 . ?
C42A C43 1.520(9) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 H43C 0.9900 . ?
C43 H43D 0.9900 . ?
C43 C44 1.502(3) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Sm1 C39 102.13(5) . 2_666 ?
O1 Sm1 C40 98.14(5) . . ?
N1 Sm1 O1 90.89(4) . . ?
N1 Sm1 C38 142.73(5) . 2_666 ?
N1 Sm1 C38 111.45(5) . . ?
N1 Sm1 C39 113.67(5) . 2_666 ?
N1 Sm1 C40 168.72(5) . . ?
N2 Sm1 O1 91.70(4) . . ?
N2 Sm1 N1 76.44(4) . . ?
N2 Sm1 C38 140.63(5) . 2_666 ?
N2 Sm1 C38 105.42(5) . . ?
N2 Sm1 C39 162.43(5) . 2_666 ?
N2 Sm1 C40 109.85(5) . . ?
C38 Sm1 O1 154.30(5) . . ?
C38 Sm1 O1 85.32(5) 2_666 . ?
C38 Sm1 C38 69.25(6) 2_666 . ?
C38 Sm1 C39 58.02(5) . 2_666 ?
C38 Sm1 C39 32.87(5) 2_666 2_666 ?
C38 Sm1 C40 32.87(5) 2_666 . ?
C38 Sm1 C40 58.31(5) . . ?
C39 Sm1 O1 128.55(5) . . ?
C39 Sm1 N1 139.98(5) . . ?
C39 Sm1 N2 93.73(5) . . ?
C39 Sm1 C38 59.68(5) . 2_666 ?
C39 Sm1 C38 33.40(5) . . ?
C39 Sm1 C39 69.20(6) . 2_666 ?
C39 Sm1 C40 32.98(6) . . ?
C39 Sm1 C40 60.50(5) . 2_666 ?
C39 Sm1 C40 57.88(5) 2_666 . ?
C40 Sm1 O1 133.75(5) 2_666 . ?
C40 Sm1 N1 99.19(5) 2_666 . ?
C40 Sm1 N2 134.55(5) 2_666 . ?
C40 Sm1 C38 59.91(5) 2_666 2_666 ?
C40 Sm1 C38 33.38(5) 2_666 . ?
C40 Sm1 C39 32.97(6) 2_666 2_666 ?
C40 Sm1 C40 69.66(6) 2_666 . ?
C41 O1 Sm1 126.98(12) . . ?
C41 O1 C44 109.59(14) . . ?
C44 O1 Sm1 123.44(10) . . ?
C2 N1 Sm1 124.81(11) . . ?
C2 N1 C6 116.87(13) . . ?
C6 N1 Sm1 117.79(10) . . ?
C4 N2 Sm1 125.83(11) . . ?
C4 N2 C22 118.56(14) . . ?
C22 N2 Sm1 114.80(10) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
N1 C2 C1 120.37(15) . . ?
N1 C2 C3 125.20(15) . . ?
C3 C2 C1 114.42(15) . . ?
C2 C3 H3 114.2 . . ?
C2 C3 C4 131.61(15) . . ?
C4 C3 H3 114.2 . . ?
N2 C4 C3 124.94(15) . . ?
N2 C4 C5 121.45(15) . . ?
C3 C4 C5 113.61(15) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 N1 121.38(14) . . ?
C7 C6 C11 120.63(15) . . ?
C11 C6 N1 117.99(15) . . ?
C6 C7 C12 121.86(15) . . ?
C8 C7 C6 118.56(16) . . ?
C8 C7 C12 119.56(16) . . ?
C7 C8 H8 119.2 . . ?
C9 C8 C7 121.60(18) . . ?
C9 C8 H8 119.2 . . ?
C8 C9 H9 120.3 . . ?
C8 C9 C10 119.38(18) . . ?
C10 C9 H9 120.3 . . ?
C9 C10 H10 119.0 . . ?
C9 C10 C11 121.97(17) . . ?
C11 C10 H10 119.0 . . ?
C6 C11 C17 121.40(15) . . ?
C10 C11 C6 117.80(16) . . ?
C10 C11 C17 120.80(16) . . ?
C7 C12 H12 106.5 . . ?
C7 C12 C13 111.59(15) . . ?
C7 C12 C15 112.24(15) . . ?
C13 C12 H12 106.5 . . ?
C15 C12 H12 106.5 . . ?
C15 C12 C13 112.86(16) . . ?
C12 C13 H13A 108.8 . . ?
C12 C13 H13B 108.8 . . ?
H13A C13 H13B 107.7 . . ?
C14 C13 C12 113.71(16) . . ?
C14 C13 H13A 108.8 . . ?
C14 C13 H13B 108.8 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 108.2 . . ?
C12 C15 H15B 108.2 . . ?
H15A C15 H15B 107.4 . . ?
C16 C15 C12 116.23(16) . . ?
C16 C15 H15A 108.2 . . ?
C16 C15 H15B 108.2 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C11 C17 H17 106.8 . . ?
C11 C17 C18 112.92(14) . . ?
C11 C17 C20 113.46(15) . . ?
C18 C17 H17 106.8 . . ?
C18 C17 C20 109.72(15) . . ?
C20 C17 H17 106.8 . . ?
C17 C18 H18A 108.4 . . ?
C17 C18 H18B 108.4 . . ?
H18A C18 H18B 107.5 . . ?
C19 C18 C17 115.36(17) . . ?
C19 C18 H18A 108.4 . . ?
C19 C18 H18B 108.4 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 108.5 . . ?
C17 C20 H20B 108.5 . . ?
H20A C20 H20B 107.5 . . ?
C21 C20 C17 115.21(16) . . ?
C21 C20 H20A 108.5 . . ?
C21 C20 H20B 108.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 N2 119.02(15) . . ?
C27 C22 N2 120.58(14) . . ?
C27 C22 C23 120.31(15) . . ?
C22 C23 C28 121.05(14) . . ?
C24 C23 C22 118.49(16) . . ?
C24 C23 C28 120.43(16) . . ?
C23 C24 H24 119.2 . . ?
C25 C24 C23 121.52(17) . . ?
C25 C24 H24 119.2 . . ?
C24 C25 H25 120.2 . . ?
C24 C25 C26 119.66(16) . . ?
C26 C25 H25 120.2 . . ?
C25 C26 H26 119.4 . . ?
C25 C26 C27 121.29(17) . . ?
C27 C26 H26 119.4 . . ?
C22 C27 C33 122.33(14) . . ?
C26 C27 C22 118.69(16) . . ?
C26 C27 C33 118.96(16) . . ?
C23 C28 H28 106.9 . . ?
C23 C28 C29 112.55(15) . . ?
C23 C28 C31 110.86(15) . . ?
C29 C28 H28 106.9 . . ?
C31 C28 H28 106.9 . . ?
C31 C28 C29 112.34(16) . . ?
C28 C29 H29A 108.7 . . ?
C28 C29 H29B 108.7 . . ?
H29A C29 H29B 107.6 . . ?
C30 C29 C28 114.29(16) . . ?
C30 C29 H29A 108.7 . . ?
C30 C29 H29B 108.7 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 108.7 . . ?
C28 C31 H31B 108.7 . . ?
H31A C31 H31B 107.6 . . ?
C32 C31 C28 114.34(17) . . ?
C32 C31 H31A 108.7 . . ?
C32 C31 H31B 108.7 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C27 C33 H33 106.6 . . ?
C27 C33 C34 112.08(14) . . ?
C27 C33 C36 111.49(14) . . ?
C34 C33 H33 106.6 . . ?
C36 C33 H33 106.6 . . ?
C36 C33 C34 112.88(15) . . ?
C33 C34 H34A 108.0 . . ?
C33 C34 H34B 108.0 . . ?
H34A C34 H34B 107.3 . . ?
C35 C34 C33 117.14(17) . . ?
C35 C34 H34A 108.0 . . ?
C35 C34 H34B 108.0 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 108.7 . . ?
C33 C36 H36B 108.7 . . ?
H36A C36 H36B 107.6 . . ?
C37 C36 C33 114.05(17) . . ?
C37 C36 H36A 108.7 . . ?
C37 C36 H36B 108.7 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
Sm1 C38 Sm1 110.75(6) 2_666 . ?
Sm1 C38 H38 130.6 . . ?
Sm1 C38 H38 118.7 2_666 . ?
C39 C38 Sm1 75.99(10) . 2_666 ?
C39 C38 Sm1 70.79(9) . . ?
C39 C38 H38 120.1 . . ?
C39 C38 C40 119.85(15) . 2_666 ?
C40 C38 Sm1 71.17(9) 2_666 . ?
C40 C38 Sm1 76.17(10) 2_666 2_666 ?
C40 C38 H38 120.1 2_666 . ?
Sm1 C39 Sm1 110.80(6) . 2_666 ?
Sm1 C39 H39 131.9 2_666 . ?
Sm1 C39 H39 117.3 . . ?
C38 C39 Sm1 75.80(9) . . ?
C38 C39 Sm1 71.13(9) . 2_666 ?
C38 C39 H39 120.0 . . ?
C40 C39 Sm1 69.89(9) . 2_666 ?
C40 C39 Sm1 77.67(9) . . ?
C40 C39 C38 120.04(15) . . ?
C40 C39 H39 120.0 . . ?
Sm1 C40 Sm1 110.34(6) 2_666 . ?
Sm1 C40 H40 117.8 2_666 . ?
Sm1 C40 H40 131.9 . . ?
C38 C40 Sm1 70.96(9) 2_666 . ?
C38 C40 Sm1 75.45(9) 2_666 2_666 ?
C38 C40 H40 120.6 2_666 . ?
C39 C40 Sm1 77.14(10) . 2_666 ?
C39 C40 Sm1 69.35(9) . . ?
C39 C40 C38 118.88(15) . 2_666 ?
C39 C40 H40 120.6 . . ?
O1 C41 H41A 110.8 . . ?
O1 C41 H41B 110.8 . . ?
O1 C41 H41C 110.1 . . ?
O1 C41 H41D 110.1 . . ?
O1 C41 C42 104.8(2) . . ?
O1 C41 C42A 107.8(3) . . ?
H41A C41 H41B 108.9 . . ?
H41C C41 H41D 108.5 . . ?
C42 C41 H41A 110.8 . . ?
C42 C41 H41B 110.8 . . ?
C42A C41 H41C 110.1 . . ?
C42A C41 H41D 110.1 . . ?
C41 C42 H42A 110.9 . . ?
C41 C42 H42B 110.9 . . ?
H42A C42 H42B 108.9 . . ?
C43 C42 C41 104.4(3) . . ?
C43 C42 H42A 110.9 . . ?
C43 C42 H42B 110.9 . . ?
C41 C42A H42C 110.9 . . ?
C41 C42A H42D 110.9 . . ?
C41 C42A C43 104.4(5) . . ?
H42C C42A H42D 108.9 . . ?
C43 C42A H42C 110.9 . . ?
C43 C42A H42D 110.9 . . ?
C42 C43 H43A 111.1 . . ?
C42 C43 H43B 111.1 . . ?
C42 C43 C44 103.4(2) . . ?
C42A C43 H43C 110.5 . . ?
C42A C43 H43D 110.5 . . ?
H43A C43 H43B 109.0 . . ?
H43C C43 H43D 108.7 . . ?
C44 C43 C42A 106.3(3) . . ?
C44 C43 H43A 111.1 . . ?
C44 C43 H43B 111.1 . . ?
C44 C43 H43C 110.5 . . ?
C44 C43 H43D 110.5 . . ?
O1 C44 C43 106.64(17) . . ?
O1 C44 H44A 110.4 . . ?
O1 C44 H44B 110.4 . . ?
C43 C44 H44A 110.4 . . ?
C43 C44 H44B 110.4 . . ?
H44A C44 H44B 108.6 . . ?

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
Sm1 O1 C41 C42 164.8(3) . . . . ?
Sm1 O1 C41 C42A -161.5(5) . . . . ?
Sm1 O1 C44 C43 174.44(13) . . . . ?
Sm1 N1 C2 C1 -160.07(12) . . . . ?
Sm1 N1 C2 C3 21.0(2) . . . . ?
Sm1 N1 C6 C7 84.27(16) . . . . ?
Sm1 N1 C6 C11 -95.56(15) . . . . ?
Sm1 N2 C4 C3 -14.8(2) . . . . ?
Sm1 N2 C4 C5 165.46(12) . . . . ?
Sm1 N2 C22 C23 86.48(16) . . . . ?
Sm1 N2 C22 C27 -90.08(16) . . . . ?
Sm1 C38 C39 Sm1 -118.27(5) 2_666 . . . ?
Sm1 C38 C39 Sm1 118.27(5) . . . 2_666 ?
Sm1 C38 C39 C40 -51.89(14) 2_666 . . . ?
Sm1 C38 C39 C40 66.38(13) . . . . ?
Sm1 C39 C40 Sm1 117.85(5) . . . 2_666 ?
Sm1 C39 C40 Sm1 -117.85(5) 2_666 . . . ?
Sm1 C39 C40 C38 52.70(14) . . . 2_666 ?
Sm1 C39 C40 C38 -65.15(13) 2_666 . . 2_666 ?
O1 C41 C42 C43 30.0(4) . . . . ?
O1 C41 C42A C43 -23.5(7) . . . . ?
N1 C2 C3 C4 11.6(3) . . . . ?
N1 C6 C7 C8 179.19(16) . . . . ?
N1 C6 C7 C12 0.6(2) . . . . ?
N1 C6 C11 C10 -177.51(15) . . . . ?
N1 C6 C11 C17 1.7(2) . . . . ?
N2 C22 C23 C24 -177.81(16) . . . . ?
N2 C22 C23 C28 4.2(2) . . . . ?
N2 C22 C27 C26 178.81(16) . . . . ?
N2 C22 C27 C33 -3.0(3) . . . . ?
C1 C2 C3 C4 -167.43(18) . . . . ?
C2 N1 C6 C7 -87.8(2) . . . . ?
C2 N1 C6 C11 92.40(18) . . . . ?
C2 C3 C4 N2 -15.2(3) . . . . ?
C2 C3 C4 C5 164.54(18) . . . . ?
C4 N2 C22 C23 -103.17(18) . . . . ?
C4 N2 C22 C27 80.3(2) . . . . ?
C6 N1 C2 C1 11.3(2) . . . . ?
C6 N1 C2 C3 -167.59(16) . . . . ?
C6 C7 C8 C9 -1.3(3) . . . . ?
C6 C7 C12 C13 136.39(18) . . . . ?
C6 C7 C12 C15 -95.8(2) . . . . ?
C6 C11 C17 C18 -81.4(2) . . . . ?
C6 C11 C17 C20 152.90(16) . . . . ?
C7 C6 C11 C10 2.7(2) . . . . ?
C7 C6 C11 C17 -178.09(16) . . . . ?
C7 C8 C9 C10 1.8(3) . . . . ?
C7 C12 C13 C14 -172.52(19) . . . . ?
C7 C12 C15 C16 -65.8(2) . . . . ?
C8 C7 C12 C13 -42.2(2) . . . . ?
C8 C7 C12 C15 85.6(2) . . . . ?
C8 C9 C10 C11 0.0(3) . . . . ?
C9 C10 C11 C6 -2.2(3) . . . . ?
C9 C10 C11 C17 178.54(18) . . . . ?
C10 C11 C17 C18 97.8(2) . . . . ?
C10 C11 C17 C20 -27.9(2) . . . . ?
C11 C6 C7 C8 -1.0(3) . . . . ?
C11 C6 C7 C12 -179.56(16) . . . . ?
C11 C17 C18 C19 -56.5(2) . . . . ?
C11 C17 C20 C21 -58.0(2) . . . . ?
C12 C7 C8 C9 177.32(19) . . . . ?
C13 C12 C15 C16 61.4(2) . . . . ?
C15 C12 C13 C14 60.0(2) . . . . ?
C18 C17 C20 C21 174.64(17) . . . . ?
C20 C17 C18 C19 71.2(2) . . . . ?
C22 N2 C4 C3 176.02(16) . . . . ?
C22 N2 C4 C5 -3.7(2) . . . . ?
C22 C23 C24 C25 -0.2(3) . . . . ?
C22 C23 C28 C29 -149.62(17) . . . . ?
C22 C23 C28 C31 83.6(2) . . . . ?
C22 C27 C33 C34 105.68(19) . . . . ?
C22 C27 C33 C36 -126.69(18) . . . . ?
C23 C22 C27 C26 2.3(3) . . . . ?
C23 C22 C27 C33 -179.51(16) . . . . ?
C23 C24 C25 C26 0.5(3) . . . . ?
C23 C28 C29 C30 171.64(17) . . . . ?
C23 C28 C31 C32 61.9(2) . . . . ?
C24 C23 C28 C29 32.4(2) . . . . ?
C24 C23 C28 C31 -94.4(2) . . . . ?
C24 C25 C26 C27 0.6(3) . . . . ?
C25 C26 C27 C22 -2.0(3) . . . . ?
C25 C26 C27 C33 179.77(18) . . . . ?
C26 C27 C33 C34 -76.1(2) . . . . ?
C26 C27 C33 C36 51.5(2) . . . . ?
C27 C22 C23 C24 -1.2(3) . . . . ?
C27 C22 C23 C28 -179.24(16) . . . . ?
C27 C33 C34 C35 67.4(2) . . . . ?
C27 C33 C36 C37 166.24(17) . . . . ?
C28 C23 C24 C25 177.81(18) . . . . ?
C29 C28 C31 C32 -65.0(2) . . . . ?
C31 C28 C29 C30 -62.4(2) . . . . ?
C34 C33 C36 C37 -66.6(2) . . . . ?
C36 C33 C34 C35 -59.5(2) . . . . ?
C38 C39 C40 Sm1 52.45(14) . . . 2_666 ?
C38 C39 C40 Sm1 -65.40(13) . . . . ?
C38 C39 C40 C38 -12.7(3) . . . 2_666 ?
C40 C38 C39 Sm1 64.71(14) 2_666 . . 2_666 ?
C40 C38 C39 Sm1 -53.56(14) 2_666 . . . ?
C40 C38 C39 C40 12.8(3) 2_666 . . . ?
C41 O1 C44 C43 -6.0(2) . . . . ?
C41 C42 C43 C44 -33.2(4) . . . . ?
C41 C42A C43 C44 19.5(7) . . . . ?
C42 C43 C44 O1 24.6(3) . . . . ?
C42A C43 C44 O1 -8.7(5) . . . . ?
C44 O1 C41 C42 -14.7(3) . . . . ?
C44 O1 C41 C42A 19.0(5) . . . . ?

_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_3_CCDC5
_database_code_depnum_ccdc_archive 'CCDC 2345767'
loop_
_audit_author_name
_audit_author_address
'Yi Wang'
;Peking University
China
;
_audit_update_record             
;
2024-04-04 deposited with the CCDC.	2024-05-13 downloaded from the CCDC.
;
_audit_creation_date             2024-02-04
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C45 H65 N2 Sm'
_chemical_formula_sum            'C45 H65 N2 Sm'
_chemical_formula_weight         784.34
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   14.4271(4)
_cell_length_b                   17.8919(4)
_cell_length_c                   16.0725(4)
_cell_angle_alpha                90
_cell_angle_beta                 102.800(3)
_cell_angle_gamma                90
_cell_volume                     4045.67(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13772
_cell_measurement_temperature    179.98(10)
_cell_measurement_theta_max      29.1270
_cell_measurement_theta_min      2.4840
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.483
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77219
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.22a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1644
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0247
_diffrn_reflns_av_unetI/netI     0.0292
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.908
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            32606
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.908
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.496
_diffrn_reflns_theta_min         2.061
_diffrn_ambient_temperature      180.00
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.908
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8314
_reflns_number_total             10231
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.889
_refine_diff_density_min         -0.720
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     443
_refine_ls_number_reflns         10231
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0321
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0387P)²+1.9565P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0792
_refine_ls_wR_factor_ref         0.0838
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Ternary CH refined with riding coordinates:
 C12(H12), C17(H17), C28(H28), C33(H33), C38(H38), C39(H39), C40(H40),
 C41(H41), C42(H42), C43(H43), C44(H44), C45(H45)
1.b Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C15(H15A,H15B), C18(H18A,H18B), C20(H20A,H20B), C29(H29A,
 H29B), C31(H31A,H31B), C34(H34A,H34B), C36(H36A,H36B)
1.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C8(H8), C9(H9), C10(H10), C24(H24), C25(H25), C26(H26)
1.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C5(H5A,H5B,H5C), C14(H14A,H14B,H14C), C16(H16A,H16B,H16C),
 C19(H19A,H19B,H19C), C21(H21A,H21B,H21C), C30(H30A,H30B,H30C), C32(H32A,H32B,
 H32C), C35(H35A,H35B,H35C), C37(H37A,H37B,H37C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sm1 Sm 0.22533(2) 0.70749(2) 0.46243(2) 0.03911(5) Uani 1 1 d . . . . .
N1 N 0.20853(13) 0.71370(9) 0.61132(12) 0.0290(4) Uani 1 1 d . . . . .
N2 N 0.35186(13) 0.78811(9) 0.53760(11) 0.0284(4) Uani 1 1 d . . . . .
C1 C 0.22841(18) 0.74018(14) 0.76596(14) 0.0375(5) Uani 1 1 d . . . . .
H1A H 0.180479 0.778207 0.769290 0.056 Uiso 1 1 calc R U . . .
H1B H 0.284005 0.747421 0.812856 0.056 Uiso 1 1 calc R U . . .
H1C H 0.201637 0.690368 0.770354 0.056 Uiso 1 1 calc R U . . .
C2 C 0.25804(15) 0.74721(11) 0.68123(13) 0.0278(4) Uani 1 1 d . . . . .
C3 C 0.33861(15) 0.79115(11) 0.68381(14) 0.0294(4) Uani 1 1 d . . . . .
H3 H 0.368385 0.809794 0.738549 0.035 Uiso 1 1 calc R U . . .
C4 C 0.38179(15) 0.81168(12) 0.61744(14) 0.0283(4) Uani 1 1 d . . . . .
C5 C 0.46563(16) 0.86411(13) 0.64268(15) 0.0357(5) Uani 1 1 d . . . . .
H5A H 0.516434 0.839231 0.683981 0.054 Uiso 1 1 calc R U . . .
H5B H 0.445756 0.909303 0.668470 0.054 Uiso 1 1 calc R U . . .
H5C H 0.489006 0.877761 0.591935 0.054 Uiso 1 1 calc R U . . .
C6 C 0.12060(16) 0.67812(13) 0.61744(14) 0.0331(5) Uani 1 1 d . . . . .
C7 C 0.11833(18) 0.60032(13) 0.63443(15) 0.0385(5) Uani 1 1 d . . . . .
C8 C 0.0313(2) 0.56953(16) 0.63986(17) 0.0498(7) Uani 1 1 d . . . . .
H8 H 0.028232 0.517914 0.652841 0.060 Uiso 1 1 calc R U . . .
C9 C -0.0502(2) 0.61165(18) 0.62697(19) 0.0553(8) Uani 1 1 d . . . . .
H9 H -0.108416 0.589280 0.631976 0.066 Uiso 1 1 calc R U . . .
C10 C -0.04754(19) 0.68577(19) 0.60695(19) 0.0533(7) Uani 1 1 d . . . . .
H10 H -0.104808 0.713897 0.596285 0.064 Uiso 1 1 calc R U . . .
C11 C 0.03731(18) 0.72113(15) 0.60180(17) 0.0431(6) Uani 1 1 d . . . . .
C12 C 0.2051(2) 0.55095(14) 0.64130(17) 0.0466(6) Uani 1 1 d . . . . .
H12 H 0.243009 0.573062 0.602343 0.056 Uiso 1 1 calc R U . . .
C13 C 0.1787(3) 0.47060(15) 0.6085(2) 0.0606(8) Uani 1 1 d . . . . .
H13A H 0.149100 0.444263 0.650199 0.073 Uiso 1 1 calc R U . . .
H13B H 0.130755 0.473593 0.554000 0.073 Uiso 1 1 calc R U . . .
C14 C 0.2623(3) 0.42511(18) 0.5946(3) 0.0873(13) Uani 1 1 d . . . . .
H14A H 0.292289 0.450769 0.553488 0.131 Uiso 1 1 calc R U . . .
H14B H 0.240181 0.375713 0.572328 0.131 Uiso 1 1 calc R U . . .
H14C H 0.308630 0.419387 0.648874 0.131 Uiso 1 1 calc R U . . .
C15 C 0.2704(2) 0.55018(16) 0.73057(19) 0.0533(7) Uani 1 1 d . . . . .
H15A H 0.326636 0.518997 0.728879 0.064 Uiso 1 1 calc R U . . .
H15B H 0.293168 0.601737 0.745219 0.064 Uiso 1 1 calc R U . . .
C16 C 0.2255(3) 0.5213(2) 0.8005(2) 0.0718(9) Uani 1 1 d . . . . .
H16A H 0.205733 0.469247 0.788524 0.108 Uiso 1 1 calc R U . . .
H16B H 0.169919 0.551832 0.803304 0.108 Uiso 1 1 calc R U . . .
H16C H 0.271740 0.523911 0.855250 0.108 Uiso 1 1 calc R U . . .
C17 C 0.0361(2) 0.80294(17) 0.5730(3) 0.0621(9) Uani 1 1 d . . . . .
H17 H 0.089521 0.807665 0.542984 0.074 Uiso 1 1 calc R U . . .
C18 C -0.0566(3) 0.8231(2) 0.5044(3) 0.0820(11) Uani 1 1 d . . . . .
H18A H -0.070681 0.781998 0.462216 0.098 Uiso 1 1 calc R U . . .
H18B H -0.110551 0.826886 0.532918 0.098 Uiso 1 1 calc R U . . .
C19 C -0.0488(4) 0.8943(3) 0.4585(3) 0.129(2) Uani 1 1 d . . . . .
H19A H -0.104998 0.900409 0.411970 0.193 Uiso 1 1 calc R U . . .
H19B H 0.008373 0.893116 0.435130 0.193 Uiso 1 1 calc R U . . .
H19C H -0.044723 0.936292 0.498354 0.193 Uiso 1 1 calc R U . . .
C20 C 0.0573(3) 0.8578(2) 0.6444(3) 0.0754(10) Uani 1 1 d . . . . .
H20A H 0.124234 0.851214 0.675369 0.091 Uiso 1 1 calc R U . . .
H20B H 0.050904 0.908875 0.620232 0.091 Uiso 1 1 calc R U . . .
C21 C -0.0046(3) 0.8510(2) 0.7060(3) 0.0786(11) Uani 1 1 d . . . . .
H21A H -0.071284 0.854503 0.675591 0.118 Uiso 1 1 calc R U . . .
H21B H 0.009940 0.891404 0.748064 0.118 Uiso 1 1 calc R U . . .
H21C H 0.006541 0.802675 0.735169 0.118 Uiso 1 1 calc R U . . .
C22 C 0.40573(17) 0.80633(12) 0.47530(14) 0.0319(5) Uani 1 1 d . . . . .
C23 C 0.37096(18) 0.86063(13) 0.41212(14) 0.0368(5) Uani 1 1 d . . . . .
C24 C 0.4213(2) 0.87127(15) 0.34812(16) 0.0490(6) Uani 1 1 d . . . . .
H24 H 0.400422 0.908232 0.305680 0.059 Uiso 1 1 calc R U . . .
C25 C 0.5007(2) 0.82935(18) 0.34524(18) 0.0550(7) Uani 1 1 d . . . . .
H25 H 0.532956 0.837083 0.300454 0.066 Uiso 1 1 calc R U . . .
C26 C 0.5331(2) 0.77697(17) 0.40605(18) 0.0520(7) Uani 1 1 d . . . . .
H26 H 0.587250 0.747989 0.402423 0.062 Uiso 1 1 calc R U . . .
C27 C 0.48853(19) 0.76479(15) 0.47389(16) 0.0404(5) Uani 1 1 d . . . . .
C28 C 0.2822(2) 0.90581(14) 0.41361(16) 0.0434(6) Uani 1 1 d . . . . .
H28 H 0.234549 0.869829 0.427157 0.052 Uiso 1 1 calc R U . . .
C29 C 0.2363(3) 0.94100(17) 0.32632(19) 0.0623(8) Uani 1 1 d . . . . .
H29A H 0.278650 0.980813 0.313387 0.075 Uiso 1 1 calc R U . . .
H29B H 0.230867 0.902252 0.281530 0.075 Uiso 1 1 calc R U . . .
C30 C 0.1391(3) 0.9739(2) 0.3230(3) 0.1002(15) Uani 1 1 d . . . . .
H30A H 0.113621 0.994588 0.266035 0.150 Uiso 1 1 calc R U . . .
H30B H 0.144142 1.013690 0.365637 0.150 Uiso 1 1 calc R U . . .
H30C H 0.096418 0.934738 0.335060 0.150 Uiso 1 1 calc R U . . .
C31 C 0.2996(2) 0.96432(15) 0.48500(18) 0.0565(7) Uani 1 1 d . . . . .
H31A H 0.238007 0.987108 0.488460 0.068 Uiso 1 1 calc R U . . .
H31B H 0.325487 0.939017 0.540013 0.068 Uiso 1 1 calc R U . . .
C32 C 0.3663(4) 1.0247(2) 0.4727(3) 0.1116(17) Uani 1 1 d . . . . .
H32A H 0.338127 1.053583 0.421477 0.167 Uiso 1 1 calc R U . . .
H32B H 0.426322 1.002510 0.465887 0.167 Uiso 1 1 calc R U . . .
H32C H 0.378487 1.057825 0.522475 0.167 Uiso 1 1 calc R U . . .
C33 C 0.5290(2) 0.70847(15) 0.54404(18) 0.0488(7) Uani 1 1 d . . . . .
H33 H 0.510998 0.726407 0.597232 0.059 Uiso 1 1 calc R U . . .
C34 C 0.4826(3) 0.63258(17) 0.5232(2) 0.0728(10) Uani 1 1 d . . . . .
H34A H 0.504710 0.610964 0.474328 0.087 Uiso 1 1 calc R U . . .
H34B H 0.412955 0.639623 0.505220 0.087 Uiso 1 1 calc R U . . .
C35 C 0.5033(4) 0.5764(2) 0.5976(3) 0.1167(18) Uani 1 1 d . . . . .
H35A H 0.464558 0.531469 0.581885 0.175 Uiso 1 1 calc R U . . .
H35B H 0.487838 0.599169 0.648315 0.175 Uiso 1 1 calc R U . . .
H35C H 0.570801 0.562802 0.610026 0.175 Uiso 1 1 calc R U . . .
C36 C 0.6387(3) 0.7035(2) 0.5640(2) 0.0763(12) Uani 1 1 d . . . . .
H36A H 0.659621 0.669734 0.613378 0.092 Uiso 1 1 calc R U . . .
H36B H 0.658180 0.680441 0.514473 0.092 Uiso 1 1 calc R U . . .
C37 C 0.6904(2) 0.7774(3) 0.5836(3) 0.0843(13) Uani 1 1 d . . . . .
H37A H 0.682617 0.806900 0.531130 0.126 Uiso 1 1 calc R U . . .
H37B H 0.758120 0.768086 0.606803 0.126 Uiso 1 1 calc R U . . .
H37C H 0.663783 0.804995 0.625557 0.126 Uiso 1 1 calc R U . . .
C38 C 0.0511(3) 0.6648(2) 0.3911(2) 0.0710(10) Uani 1 1 d . . . . .
H38 H 0.007357 0.675531 0.430028 0.085 Uiso 1 1 calc R U . . .
C39 C 0.1004(3) 0.5995(2) 0.4152(2) 0.0725(11) Uani 1 1 d . . . . .
H39 H 0.081472 0.577576 0.466260 0.087 Uiso 1 1 calc R U . . .
C40 C 0.1875(4) 0.57043(18) 0.4072(2) 0.0759(11) Uani 1 1 d . . . . .
H40 H 0.211853 0.533462 0.453590 0.091 Uiso 1 1 calc R U . . .
C41 C 0.2616(3) 0.5954(2) 0.3696(2) 0.0822(12) Uani 1 1 d . . . . .
H41 H 0.323169 0.570904 0.396580 0.099 Uiso 1 1 calc R U . . .
C42 C 0.2769(3) 0.6611(3) 0.3239(2) 0.0827(13) Uani 1 1 d . . . . .
H42 H 0.346074 0.669896 0.327520 0.099 Uiso 1 1 calc R U . . .
C43 C 0.2227(4) 0.7270(2) 0.2999(2) 0.0784(13) Uani 1 1 d . . . . .
H43 H 0.265658 0.769259 0.292808 0.094 Uiso 1 1 calc R U . . .
C44 C 0.1383(3) 0.7540(2) 0.3102(2) 0.0740(11) Uani 1 1 d . . . . .
H44 H 0.138520 0.809846 0.308184 0.089 Uiso 1 1 calc R U . . .
C45 C 0.0666(3) 0.7291(2) 0.3482(2) 0.0751(10) Uani 1 1 d . . . . .
H45 H 0.030197 0.772174 0.364611 0.090 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sm1 N1 2.4607(18) . ?
Sm1 N2 2.4281(18) . ?
Sm1 C38 2.635(3) . ?
Sm1 C39 2.636(3) . ?
Sm1 C40 2.624(3) . ?
Sm1 C41 2.619(3) . ?
Sm1 C42 2.633(3) . ?
Sm1 C43 2.627(3) . ?
Sm1 C44 2.625(3) . ?
Sm1 C45 2.628(3) . ?
N1 C2 1.333(3) . ?
N1 C6 1.442(3) . ?
N2 C4 1.329(3) . ?
N2 C22 1.435(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.520(3) . ?
C2 C3 1.396(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.398(3) . ?
C4 C5 1.513(3) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.420(3) . ?
C6 C11 1.402(4) . ?
C7 C8 1.391(3) . ?
C7 C12 1.516(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.373(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.367(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.397(4) . ?
C11 C17 1.534(4) . ?
C12 H12 1.0000 . ?
C12 C13 1.549(4) . ?
C12 C15 1.532(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.512(5) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.508(4) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17 1.0000 . ?
C17 C18 1.575(5) . ?
C17 C20 1.489(5) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.488(6) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.478(5) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.415(3) . ?
C22 C27 1.411(3) . ?
C23 C24 1.398(3) . ?
C23 C28 1.519(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.378(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.360(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.400(3) . ?
C27 C33 1.529(4) . ?
C28 H28 1.0000 . ?
C28 C29 1.546(4) . ?
C28 C31 1.532(4) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.511(5) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.490(5) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33 1.0000 . ?
C33 C34 1.518(4) . ?
C33 C36 1.546(5) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.540(5) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.516(5) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38 1.0000 . ?
C38 C39 1.378(6) . ?
C38 C45 1.386(6) . ?
C39 H39 1.0000 . ?
C39 C40 1.392(6) . ?
C40 H40 1.0000 . ?
C40 C41 1.412(6) . ?
C41 H41 1.0000 . ?
C41 C42 1.428(6) . ?
C42 H42 1.0000 . ?
C42 C43 1.421(7) . ?
C43 H43 1.0000 . ?
C43 C44 1.353(6) . ?
C44 H44 1.0000 . ?
C44 C45 1.386(6) . ?
C45 H45 1.0000 . ?

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
N1 Sm1 C38 98.39(9) . . ?
N1 Sm1 C39 95.99(8) . . ?
N1 Sm1 C40 108.24(9) . . ?
N1 Sm1 C41 131.55(11) . . ?
N1 Sm1 C42 160.68(13) . . ?
N1 Sm1 C43 167.98(13) . . ?
N1 Sm1 C44 139.65(12) . . ?
N1 Sm1 C45 114.49(10) . . ?
N2 Sm1 N1 73.41(6) . . ?
N2 Sm1 C38 158.21(10) . . ?
N2 Sm1 C39 165.73(10) . . ?
N2 Sm1 C40 143.20(11) . . ?
N2 Sm1 C41 121.01(11) . . ?
N2 Sm1 C42 106.63(9) . . ?
N2 Sm1 C43 105.04(9) . . ?
N2 Sm1 C44 115.28(9) . . ?
N2 Sm1 C45 134.68(10) . . ?
C38 Sm1 C39 30.30(12) . . ?
C40 Sm1 C38 58.32(14) . . ?
C40 Sm1 C39 30.68(13) . . ?
C40 Sm1 C42 59.73(13) . . ?
C40 Sm1 C43 80.33(12) . . ?
C40 Sm1 C44 87.73(11) . . ?
C40 Sm1 C45 79.49(13) . . ?
C41 Sm1 C38 79.74(13) . . ?
C41 Sm1 C39 59.02(14) . . ?
C41 Sm1 C40 31.25(13) . . ?
C41 Sm1 C42 31.55(14) . . ?
C41 Sm1 C43 59.77(15) . . ?
C41 Sm1 C44 80.01(14) . . ?
C41 Sm1 C45 88.15(13) . . ?
C42 Sm1 C38 87.81(11) . . ?
C42 Sm1 C39 80.13(11) . . ?
C43 Sm1 C38 78.70(13) . . ?
C43 Sm1 C39 87.31(10) . . ?
C43 Sm1 C42 31.34(15) . . ?
C43 Sm1 C45 57.81(15) . . ?
C44 Sm1 C38 58.23(13) . . ?
C44 Sm1 C39 78.98(12) . . ?
C44 Sm1 C42 58.56(15) . . ?
C44 Sm1 C43 29.87(13) . . ?
C44 Sm1 C45 30.60(13) . . ?
C45 Sm1 C38 30.54(12) . . ?
C45 Sm1 C39 58.16(14) . . ?
C45 Sm1 C42 79.70(14) . . ?
C2 N1 Sm1 133.65(14) . . ?
C2 N1 C6 117.15(18) . . ?
C6 N1 Sm1 108.91(13) . . ?
C4 N2 Sm1 135.79(14) . . ?
C4 N2 C22 119.45(18) . . ?
C22 N2 Sm1 104.57(13) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
N1 C2 C1 120.89(19) . . ?
N1 C2 C3 124.43(19) . . ?
C3 C2 C1 114.68(19) . . ?
C2 C3 H3 115.3 . . ?
C2 C3 C4 129.3(2) . . ?
C4 C3 H3 115.3 . . ?
N2 C4 C3 123.3(2) . . ?
N2 C4 C5 121.67(19) . . ?
C3 C4 C5 115.03(19) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 N1 120.3(2) . . ?
C11 C6 N1 118.5(2) . . ?
C11 C6 C7 121.1(2) . . ?
C6 C7 C12 122.1(2) . . ?
C8 C7 C6 117.4(2) . . ?
C8 C7 C12 120.4(2) . . ?
C7 C8 H8 119.1 . . ?
C9 C8 C7 121.8(3) . . ?
C9 C8 H8 119.1 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 120.0(2) . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 119.2 . . ?
C9 C10 C11 121.6(3) . . ?
C11 C10 H10 119.2 . . ?
C6 C11 C17 122.0(2) . . ?
C10 C11 C6 117.9(3) . . ?
C10 C11 C17 119.9(3) . . ?
C7 C12 H12 106.3 . . ?
C7 C12 C13 112.3(2) . . ?
C7 C12 C15 113.6(2) . . ?
C13 C12 H12 106.3 . . ?
C15 C12 H12 106.3 . . ?
C15 C12 C13 111.3(2) . . ?
C12 C13 H13A 108.8 . . ?
C12 C13 H13B 108.8 . . ?
H13A C13 H13B 107.7 . . ?
C14 C13 C12 113.9(3) . . ?
C14 C13 H13A 108.8 . . ?
C14 C13 H13B 108.8 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 108.5 . . ?
C12 C15 H15B 108.5 . . ?
H15A C15 H15B 107.5 . . ?
C16 C15 C12 115.1(3) . . ?
C16 C15 H15A 108.5 . . ?
C16 C15 H15B 108.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C11 C17 H17 105.5 . . ?
C11 C17 C18 112.4(3) . . ?
C18 C17 H17 105.5 . . ?
C20 C17 C11 114.2(3) . . ?
C20 C17 H17 105.5 . . ?
C20 C17 C18 112.8(3) . . ?
C17 C18 H18A 108.9 . . ?
C17 C18 H18B 108.9 . . ?
H18A C18 H18B 107.7 . . ?
C19 C18 C17 113.4(4) . . ?
C19 C18 H18A 108.9 . . ?
C19 C18 H18B 108.9 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 108.7 . . ?
C17 C20 H20B 108.7 . . ?
H20A C20 H20B 107.6 . . ?
C21 C20 C17 114.2(3) . . ?
C21 C20 H20A 108.7 . . ?
C21 C20 H20B 108.7 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 N2 119.8(2) . . ?
C27 C22 N2 118.9(2) . . ?
C27 C22 C23 121.1(2) . . ?
C22 C23 C28 121.3(2) . . ?
C24 C23 C22 117.5(2) . . ?
C24 C23 C28 121.1(2) . . ?
C23 C24 H24 119.3 . . ?
C25 C24 C23 121.5(2) . . ?
C25 C24 H24 119.3 . . ?
C24 C25 H25 119.8 . . ?
C26 C25 C24 120.5(2) . . ?
C26 C25 H25 119.8 . . ?
C25 C26 H26 119.2 . . ?
C25 C26 C27 121.5(3) . . ?
C27 C26 H26 119.2 . . ?
C22 C27 C33 121.5(2) . . ?
C26 C27 C22 117.8(2) . . ?
C26 C27 C33 120.7(2) . . ?
C23 C28 H28 106.5 . . ?
C23 C28 C29 113.3(2) . . ?
C23 C28 C31 112.1(2) . . ?
C29 C28 H28 106.5 . . ?
C31 C28 H28 106.5 . . ?
C31 C28 C29 111.6(2) . . ?
C28 C29 H29A 108.9 . . ?
C28 C29 H29B 108.9 . . ?
H29A C29 H29B 107.7 . . ?
C30 C29 C28 113.5(3) . . ?
C30 C29 H29A 108.9 . . ?
C30 C29 H29B 108.9 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 108.9 . . ?
C28 C31 H31B 108.9 . . ?
H31A C31 H31B 107.7 . . ?
C32 C31 C28 113.5(3) . . ?
C32 C31 H31A 108.9 . . ?
C32 C31 H31B 108.9 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C27 C33 H33 106.8 . . ?
C27 C33 C36 113.4(2) . . ?
C34 C33 C27 110.4(3) . . ?
C34 C33 H33 106.8 . . ?
C34 C33 C36 112.1(3) . . ?
C36 C33 H33 106.8 . . ?
C33 C34 H34A 108.7 . . ?
C33 C34 H34B 108.7 . . ?
C33 C34 C35 114.3(3) . . ?
H34A C34 H34B 107.6 . . ?
C35 C34 H34A 108.7 . . ?
C35 C34 H34B 108.7 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 108.5 . . ?
C33 C36 H36B 108.5 . . ?
H36A C36 H36B 107.5 . . ?
C37 C36 C33 115.2(3) . . ?
C37 C36 H36A 108.5 . . ?
C37 C36 H36B 108.5 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
Sm1 C38 H38 110.2 . . ?
C39 C38 Sm1 74.91(19) . . ?
C39 C38 H38 110.2 . . ?
C39 C38 C45 135.5(4) . . ?
C45 C38 Sm1 74.44(19) . . ?
C45 C38 H38 110.2 . . ?
Sm1 C39 H39 110.2 . . ?
C38 C39 Sm1 74.78(18) . . ?
C38 C39 H39 110.2 . . ?
C38 C39 C40 135.4(3) . . ?
C40 C39 Sm1 74.15(18) . . ?
C40 C39 H39 110.2 . . ?
Sm1 C40 H40 110.7 . . ?
C39 C40 Sm1 75.17(18) . . ?
C39 C40 H40 110.7 . . ?
C39 C40 C41 134.9(4) . . ?
C41 C40 Sm1 74.21(18) . . ?
C41 C40 H40 110.7 . . ?
Sm1 C41 H41 111.1 . . ?
C40 C41 Sm1 74.55(19) . . ?
C40 C41 H41 111.1 . . ?
C40 C41 C42 134.3(4) . . ?
C42 C41 Sm1 74.75(18) . . ?
C42 C41 H41 111.1 . . ?
Sm1 C42 H42 111.5 . . ?
C41 C42 Sm1 73.70(18) . . ?
C41 C42 H42 111.5 . . ?
C43 C42 Sm1 74.10(19) . . ?
C43 C42 C41 133.2(4) . . ?
C43 C42 H42 111.5 . . ?
Sm1 C43 H43 110.0 . . ?
C42 C43 Sm1 74.56(18) . . ?
C42 C43 H43 110.0 . . ?
C44 C43 Sm1 75.0(2) . . ?
C44 C43 C42 135.9(4) . . ?
C44 C43 H43 110.0 . . ?
Sm1 C44 H44 110.1 . . ?
C43 C44 Sm1 75.1(2) . . ?
C43 C44 H44 110.1 . . ?
C43 C44 C45 136.0(4) . . ?
C45 C44 Sm1 74.81(19) . . ?
C45 C44 H44 110.1 . . ?
Sm1 C45 H45 110.9 . . ?
C38 C45 Sm1 75.0(2) . . ?
C38 C45 H45 110.9 . . ?
C44 C45 Sm1 74.6(2) . . ?
C44 C45 C38 134.8(4) . . ?
C44 C45 H45 110.9 . . ?

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
Sm1 N1 C2 C1 179.92(15) . . . . ?
Sm1 N1 C2 C3 0.5(3) . . . . ?
Sm1 N1 C6 C7 89.4(2) . . . . ?
Sm1 N1 C6 C11 -87.3(2) . . . . ?
Sm1 N2 C4 C3 -0.2(3) . . . . ?
Sm1 N2 C4 C5 -179.50(15) . . . . ?
Sm1 N2 C22 C23 77.5(2) . . . . ?
Sm1 N2 C22 C27 -97.0(2) . . . . ?
Sm1 C38 C39 C40 -47.3(4) . . . . ?
Sm1 C38 C45 C44 49.2(4) . . . . ?
Sm1 C39 C40 C41 -48.6(4) . . . . ?
Sm1 C40 C41 C42 -49.3(4) . . . . ?
Sm1 C41 C42 C43 -48.3(4) . . . . ?
Sm1 C42 C43 C44 -47.8(4) . . . . ?
Sm1 C43 C44 C45 -48.3(4) . . . . ?
Sm1 C44 C45 C38 -49.3(4) . . . . ?
N1 C2 C3 C4 2.6(4) . . . . ?
N1 C6 C7 C8 179.8(2) . . . . ?
N1 C6 C7 C12 -3.9(3) . . . . ?
N1 C6 C11 C10 179.3(2) . . . . ?
N1 C6 C11 C17 4.0(4) . . . . ?
N2 C22 C23 C24 -174.0(2) . . . . ?
N2 C22 C23 C28 6.0(3) . . . . ?
N2 C22 C27 C26 172.0(2) . . . . ?
N2 C22 C27 C33 -8.3(4) . . . . ?
C1 C2 C3 C4 -176.8(2) . . . . ?
C2 N1 C6 C7 -95.9(2) . . . . ?
C2 N1 C6 C11 87.4(3) . . . . ?
C2 C3 C4 N2 -2.8(4) . . . . ?
C2 C3 C4 C5 176.5(2) . . . . ?
C4 N2 C22 C23 -106.8(2) . . . . ?
C4 N2 C22 C27 78.7(3) . . . . ?
C6 N1 C2 C1 6.9(3) . . . . ?
C6 N1 C2 C3 -172.5(2) . . . . ?
C6 C7 C8 C9 1.8(4) . . . . ?
C6 C7 C12 C13 -146.9(2) . . . . ?
C6 C7 C12 C15 85.6(3) . . . . ?
C6 C11 C17 C18 141.1(3) . . . . ?
C6 C11 C17 C20 -88.8(3) . . . . ?
C7 C6 C11 C10 2.6(4) . . . . ?
C7 C6 C11 C17 -172.7(3) . . . . ?
C7 C8 C9 C10 1.0(4) . . . . ?
C7 C12 C13 C14 166.3(3) . . . . ?
C7 C12 C15 C16 61.2(3) . . . . ?
C8 C7 C12 C13 29.4(3) . . . . ?
C8 C7 C12 C15 -98.1(3) . . . . ?
C8 C9 C10 C11 -2.1(4) . . . . ?
C9 C10 C11 C6 0.3(4) . . . . ?
C9 C10 C11 C17 175.7(3) . . . . ?
C10 C11 C17 C18 -34.1(4) . . . . ?
C10 C11 C17 C20 96.0(3) . . . . ?
C11 C6 C7 C8 -3.7(3) . . . . ?
C11 C6 C7 C12 172.7(2) . . . . ?
C11 C17 C18 C19 -164.5(4) . . . . ?
C11 C17 C20 C21 -54.8(4) . . . . ?
C12 C7 C8 C9 -174.6(2) . . . . ?
C13 C12 C15 C16 -66.7(3) . . . . ?
C15 C12 C13 C14 -65.0(3) . . . . ?
C18 C17 C20 C21 75.1(4) . . . . ?
C20 C17 C18 C19 64.7(5) . . . . ?
C22 N2 C4 C3 -174.2(2) . . . . ?
C22 N2 C4 C5 6.5(3) . . . . ?
C22 C23 C24 C25 1.5(4) . . . . ?
C22 C23 C28 C29 -160.1(2) . . . . ?
C22 C23 C28 C31 72.5(3) . . . . ?
C22 C27 C33 C34 87.0(3) . . . . ?
C22 C27 C33 C36 -146.3(3) . . . . ?
C23 C22 C27 C26 -2.4(4) . . . . ?
C23 C22 C27 C33 177.3(2) . . . . ?
C23 C24 C25 C26 -1.1(5) . . . . ?
C23 C28 C29 C30 169.5(3) . . . . ?
C23 C28 C31 C32 66.5(4) . . . . ?
C24 C23 C28 C29 19.9(3) . . . . ?
C24 C23 C28 C31 -107.4(3) . . . . ?
C24 C25 C26 C27 -1.1(5) . . . . ?
C25 C26 C27 C22 2.9(4) . . . . ?
C25 C26 C27 C33 -176.9(3) . . . . ?
C26 C27 C33 C34 -93.3(3) . . . . ?
C26 C27 C33 C36 33.5(4) . . . . ?
C27 C22 C23 C24 0.3(3) . . . . ?
C27 C22 C23 C28 -179.7(2) . . . . ?
C27 C33 C34 C35 -168.3(3) . . . . ?
C27 C33 C36 C37 52.9(4) . . . . ?
C28 C23 C24 C25 -178.5(3) . . . . ?
C29 C28 C31 C32 -61.7(4) . . . . ?
C31 C28 C29 C30 -62.9(4) . . . . ?
C34 C33 C36 C37 178.8(3) . . . . ?
C36 C33 C34 C35 64.2(4) . . . . ?
C38 C39 C40 Sm1 47.5(4) . . . . ?
C38 C39 C40 C41 -1.2(7) . . . . ?
C39 C38 C45 Sm1 -48.0(4) . . . . ?
C39 C38 C45 C44 1.2(6) . . . . ?
C39 C40 C41 Sm1 48.9(4) . . . . ?
C39 C40 C41 C42 -0.4(7) . . . . ?
C40 C41 C42 Sm1 49.3(4) . . . . ?
C40 C41 C42 C43 1.0(7) . . . . ?
C41 C42 C43 Sm1 48.1(4) . . . . ?
C41 C42 C43 C44 0.3(7) . . . . ?
C42 C43 C44 Sm1 47.7(4) . . . . ?
C42 C43 C44 C45 -0.7(7) . . . . ?
C43 C44 C45 Sm1 48.4(4) . . . . ?
C43 C44 C45 C38 -0.9(7) . . . . ?
C45 C38 C39 Sm1 47.8(4) . . . . ?
C45 C38 C39 C40 0.5(6) . . . . ?

_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_3_CCDC6
_database_code_depnum_ccdc_archive 'CCDC 2345768'
loop_
_audit_author_name
_audit_author_address
'Yi Wang'
;Peking University
China
;
_audit_update_record             
;
2024-04-04 deposited with the CCDC.	2024-05-13 downloaded from the CCDC.
;
_audit_creation_date             2023-12-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C82 H124 N4 Y2'
_chemical_formula_sum            'C82 H124 N4 Y2'
_chemical_formula_weight         1343.66
_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'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   22.0209(6)
_cell_length_b                   13.3172(3)
_cell_length_c                   25.7853(6)
_cell_angle_alpha                90
_cell_angle_beta                 96.038(3)
_cell_angle_gamma                90
_cell_volume                     7519.8(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12780
_cell_measurement_temperature    179.99(10)
_cell_measurement_theta_max      28.5550
_cell_measurement_theta_min      2.3340
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.580
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86581
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.22a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.187
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2888
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0266
_diffrn_reflns_av_unetI/netI     0.0485
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.884
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            44814
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.884
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.516
_diffrn_reflns_theta_min         1.997
_diffrn_ambient_temperature      179.99(10)
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.884
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13189
_reflns_number_total             18550
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.427
_refine_diff_density_min         -0.880
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     831
_refine_ls_number_reflns         18550
_refine_ls_number_restraints     27
_refine_ls_R_factor_all          0.0895
_refine_ls_R_factor_gt           0.0565
_refine_ls_restrained_S_all      1.051
_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)+(0.0845P)²+7.9449P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1473
_refine_ls_wR_factor_ref         0.1649
_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. Rigid bond restraints
 C58, C59
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C74, C75
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C62, C63
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
3. Uiso/Uaniso restraints and constraints
C63 \\sim C64 \\sim C65 \\sim C66: within 2A with sigma of 0.001 and sigma for
terminal atoms of 0.002 within 2A
C61 \\sim C60 \\sim C58 \\sim C59: within 2A with sigma of 0.001 and sigma for
terminal atoms of 0.002 within 2A
4.a Ternary CH refined with riding coordinates:
 C12(H12), C17(H17), C28(H28), C33(H33), C57(H57), C62(H62), C73(H73), C78(H78)
4.b Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C15(H15A,H15B), C18(H18A,H18B), C20(H20A,H20B), C29(H29A,
 H29B), C31(H31A,H31B), C34(H34A,H34B), C36(H36A,H36B), C58(H58A,H58B),
 C60(H60A,H60B), C63(H63A,H63B), C65(H65A,H65B), C74(H74A,H74B), C76(H76A,H76B),
  C79(H79A,H79B), C81(H81A,H81B)
4.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C8(H8), C9(H9), C10(H10), C24(H24), C25(H25), C26(H26), C48(H48),
 C53(H53), C54(H54), C55(H55), C69(H69), C70(H70), C71(H71)
4.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C5(H5A,H5B,H5C), C14(H14A,H14B,H14C), C16(H16A,H16B,H16C),
 C19(H19A,H19B,H19C), C21(H21A,H21B,H21C), C30(H30A,H30B,H30C), C32(H32A,H32B,
 H32C), C35(H35A,H35B,H35C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C45(H45A,
 H45B,H45C), C46(H46A,H46B,H46C), C50(H50A,H50B,H50C), C59(H59A,H59B,H59C),
 C61(H61A,H61B,H61C), C64(H64A,H64B,H64C), C66(H66A,H66B,H66C), C75(H75A,H75B,
 H75C), C77(H77A,H77B,H77C), C80(H80A,H80B,H80C), C82(H82A,H82B,H82C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Y1 Y 0.74822(2) 0.39068(2) 0.60176(2) 0.02555(8) Uani 1 1 d . . . . .
Y2 Y 0.75071(2) 0.50059(2) 0.74721(2) 0.02596(8) Uani 1 1 d . . . . .
N1 N 0.74583(11) 0.24007(18) 0.55207(10) 0.0258(5) Uani 1 1 d . . . . .
N2 N 0.75397(12) 0.45019(18) 0.51489(10) 0.0264(5) Uani 1 1 d . . . . .
N3 N 0.68559(12) 0.55087(19) 0.81200(10) 0.0277(5) Uani 1 1 d . . . . .
N4 N 0.82139(12) 0.55363(19) 0.81996(10) 0.0281(5) Uani 1 1 d . . . . .
C1 C 0.74908(17) 0.1152(2) 0.48124(14) 0.0385(8) Uani 1 1 d . . . . .
H1A H 0.789345 0.100420 0.470156 0.058 Uiso 1 1 calc R U . . .
H1B H 0.717856 0.107988 0.451469 0.058 Uiso 1 1 calc R U . . .
H1C H 0.740490 0.068400 0.508859 0.058 Uiso 1 1 calc R U . . .
C2 C 0.74837(14) 0.2215(2) 0.50166(12) 0.0287(6) Uani 1 1 d . . . . .
C3 C 0.75037(15) 0.2972(2) 0.46412(12) 0.0322(7) Uani 1 1 d . . . . .
H3 H 0.750323 0.273880 0.429302 0.039 Uiso 1 1 calc R U . . .
C4 C 0.75243(14) 0.4024(2) 0.46976(12) 0.0302(7) Uani 1 1 d . . . . .
C5 C 0.75221(19) 0.4595(3) 0.41900(13) 0.0420(8) Uani 1 1 d . . . . .
H5A H 0.710783 0.460073 0.400915 0.063 Uiso 1 1 calc R U . . .
H5B H 0.779980 0.426849 0.396935 0.063 Uiso 1 1 calc R U . . .
H5C H 0.765734 0.528694 0.426296 0.063 Uiso 1 1 calc R U . . .
C6 C 0.75070(15) 0.1614(2) 0.58998(12) 0.0284(6) Uani 1 1 d . . . . .
C7 C 0.69872(15) 0.1343(2) 0.61517(13) 0.0328(7) Uani 1 1 d . . . . .
C8 C 0.70767(19) 0.0729(3) 0.65904(15) 0.0461(9) Uani 1 1 d . . . . .
H8 H 0.673452 0.053902 0.676377 0.055 Uiso 1 1 calc R U . . .
C9 C 0.7646(2) 0.0391(3) 0.67785(16) 0.0537(10) Uani 1 1 d . . . . .
H9 H 0.769798 0.000295 0.708898 0.064 Uiso 1 1 calc R U . . .
C10 C 0.81425(18) 0.0615(3) 0.65174(16) 0.0476(9) Uani 1 1 d . . . . .
H10 H 0.853171 0.035362 0.664298 0.057 Uiso 1 1 calc R U . . .
C11 C 0.80882(15) 0.1215(2) 0.60745(13) 0.0319(7) Uani 1 1 d . . . . .
C12 C 0.63489(16) 0.1691(3) 0.59384(15) 0.0412(8) Uani 1 1 d . . . . .
H12 H 0.638078 0.242204 0.585658 0.049 Uiso 1 1 calc R U . . .
C13 C 0.58788(18) 0.1595(3) 0.63356(18) 0.0552(11) Uani 1 1 d . . . . .
H13A H 0.583136 0.087647 0.642071 0.066 Uiso 1 1 calc R U . . .
H13B H 0.603765 0.194518 0.666061 0.066 Uiso 1 1 calc R U . . .
C14 C 0.5256(2) 0.2024(5) 0.6146(2) 0.0807(16) Uani 1 1 d . . . . .
H14A H 0.505423 0.158762 0.587431 0.121 Uiso 1 1 calc R U . . .
H14B H 0.530541 0.269738 0.600264 0.121 Uiso 1 1 calc R U . . .
H14C H 0.500645 0.206447 0.643826 0.121 Uiso 1 1 calc R U . . .
C15 C 0.61381(19) 0.1165(3) 0.54290(17) 0.0540(10) Uani 1 1 d . . . . .
H15A H 0.641835 0.134694 0.516798 0.065 Uiso 1 1 calc R U . . .
H15B H 0.572692 0.141733 0.530005 0.065 Uiso 1 1 calc R U . . .
C16 C 0.6111(3) 0.0021(4) 0.5467(2) 0.0766(16) Uani 1 1 d . . . . .
H16A H 0.594344 -0.025634 0.512967 0.115 Uiso 1 1 calc R U . . .
H16B H 0.584822 -0.016925 0.573482 0.115 Uiso 1 1 calc R U . . .
H16C H 0.652282 -0.024400 0.555992 0.115 Uiso 1 1 calc R U . . .
C17 C 0.86453(15) 0.1458(3) 0.57994(15) 0.0377(8) Uani 1 1 d . . . . .
H17 H 0.849878 0.165359 0.543302 0.045 Uiso 1 1 calc R U . . .
C18 C 0.90813(18) 0.0559(3) 0.57732(18) 0.0477(9) Uani 1 1 d . . . . .
H18A H 0.942453 0.076636 0.557821 0.057 Uiso 1 1 calc R U . . .
H18B H 0.925360 0.038701 0.613230 0.057 Uiso 1 1 calc R U . . .
C19 C 0.8792(2) -0.0366(3) 0.5520(2) 0.0642(13) Uani 1 1 d . . . . .
H19A H 0.864786 -0.022043 0.515552 0.096 Uiso 1 1 calc R U . . .
H19B H 0.844668 -0.057309 0.570562 0.096 Uiso 1 1 calc R U . . .
H19C H 0.909439 -0.090892 0.553465 0.096 Uiso 1 1 calc R U . . .
C20 C 0.89862(17) 0.2364(3) 0.60585(19) 0.0526(11) Uani 1 1 d . . . . .
H20A H 0.868822 0.290609 0.610263 0.063 Uiso 1 1 calc R U . . .
H20B H 0.917106 0.216489 0.641004 0.063 Uiso 1 1 calc R U . . .
C21 C 0.9484(2) 0.2772(4) 0.5752(3) 0.097(2) Uani 1 1 d . . . . .
H21A H 0.930680 0.296222 0.540121 0.145 Uiso 1 1 calc R U . . .
H21B H 0.979613 0.225494 0.572634 0.145 Uiso 1 1 calc R U . . .
H21C H 0.967107 0.336298 0.593057 0.145 Uiso 1 1 calc R U . . .
C22 C 0.75188(14) 0.5584(2) 0.51521(11) 0.0275(6) Uani 1 1 d . . . . .
C23 C 0.80575(15) 0.6127(2) 0.53118(12) 0.0296(7) Uani 1 1 d . . . . .
C24 C 0.80101(16) 0.7170(3) 0.53545(14) 0.0375(8) Uani 1 1 d . . . . .
H24 H 0.836634 0.754972 0.546167 0.045 Uiso 1 1 calc R U . . .
C25 C 0.74624(18) 0.7660(3) 0.52458(15) 0.0425(9) Uani 1 1 d . . . . .
H25 H 0.744196 0.836848 0.528470 0.051 Uiso 1 1 calc R U . . .
C26 C 0.69466(17) 0.7127(3) 0.50813(14) 0.0380(8) Uani 1 1 d . . . . .
H26 H 0.657151 0.747425 0.500131 0.046 Uiso 1 1 calc R U . . .
C27 C 0.69594(15) 0.6083(2) 0.50284(12) 0.0323(7) Uani 1 1 d . . . . .
C28 C 0.86764(15) 0.5608(2) 0.54151(13) 0.0323(7) Uani 1 1 d . . . . .
H28 H 0.861045 0.498863 0.562084 0.039 Uiso 1 1 calc R U . . .
C29 C 0.91490(17) 0.6248(3) 0.57479(18) 0.0481(10) Uani 1 1 d . . . . .
H29A H 0.921531 0.687667 0.555675 0.058 Uiso 1 1 calc R U . . .
H29B H 0.897755 0.643426 0.607448 0.058 Uiso 1 1 calc R U . . .
C30 C 0.97676(19) 0.5741(4) 0.5889(2) 0.0671(13) Uani 1 1 d . . . . .
H30A H 0.996436 0.562128 0.557111 0.101 Uiso 1 1 calc R U . . .
H30B H 0.970709 0.509895 0.606247 0.101 Uiso 1 1 calc R U . . .
H30C H 1.002767 0.617694 0.612447 0.101 Uiso 1 1 calc R U . . .
C31 C 0.89243(19) 0.5264(3) 0.49078(15) 0.0449(9) Uani 1 1 d . . . . .
H31A H 0.931934 0.491781 0.499760 0.054 Uiso 1 1 calc R U . . .
H31B H 0.863645 0.477022 0.473129 0.054 Uiso 1 1 calc R U . . .
C32 C 0.9017(2) 0.6109(4) 0.4531(2) 0.0707(14) Uani 1 1 d . . . . .
H32A H 0.918485 0.583684 0.422277 0.106 Uiso 1 1 calc R U . . .
H32B H 0.930197 0.660207 0.470138 0.106 Uiso 1 1 calc R U . . .
H32C H 0.862450 0.643411 0.442457 0.106 Uiso 1 1 calc R U . . .
C33 C 0.63784(16) 0.5526(3) 0.48318(13) 0.0368(8) Uani 1 1 d . . . . .
H33 H 0.650876 0.483947 0.473185 0.044 Uiso 1 1 calc R U . . .
C34 C 0.59471(18) 0.5373(3) 0.52551(16) 0.0498(10) Uani 1 1 d . . . . .
H34A H 0.617536 0.502480 0.555398 0.060 Uiso 1 1 calc R U . . .
H34B H 0.561153 0.492304 0.511473 0.060 Uiso 1 1 calc R U . . .
C35 C 0.5664(2) 0.6333(4) 0.5459(2) 0.0717(14) Uani 1 1 d . . . . .
H35A H 0.542594 0.667791 0.516935 0.108 Uiso 1 1 calc R U . . .
H35B H 0.599007 0.677762 0.561119 0.108 Uiso 1 1 calc R U . . .
H35C H 0.539667 0.615541 0.572507 0.108 Uiso 1 1 calc R U . . .
C36 C 0.60703(18) 0.6009(3) 0.43293(15) 0.0472(9) Uani 1 1 d . . . . .
H36A H 0.588109 0.665173 0.441893 0.057 Uiso 1 1 calc R U . . .
H36B H 0.638660 0.616234 0.409501 0.057 Uiso 1 1 calc R U . . .
C37 C 0.5584(2) 0.5347(4) 0.40394(18) 0.0633(12) Uani 1 1 d . . . . .
H37A H 0.544164 0.565598 0.370359 0.095 Uiso 1 1 calc R U . . .
H37B H 0.523943 0.527345 0.424816 0.095 Uiso 1 1 calc R U . . .
H37C H 0.575715 0.468400 0.397972 0.095 Uiso 1 1 calc R U . . .
C38 C 0.61239(19) 0.4339(4) 0.66531(17) 0.0587(11) Uani 1 1 d . . . . .
H38A H 0.593771 0.480465 0.638806 0.088 Uiso 1 1 calc R U . . .
H38B H 0.600861 0.453309 0.699601 0.088 Uiso 1 1 calc R U . . .
H38C H 0.598011 0.365566 0.657007 0.088 Uiso 1 1 calc R U . . .
C39 C 0.68141(15) 0.4377(3) 0.66609(12) 0.0371(8) Uani 1 1 d . . . . .
C40 C 0.71780(17) 0.3587(3) 0.69158(13) 0.0344(8) Uani 1 1 d . . . . .
C41 C 0.78434(17) 0.3614(3) 0.69566(13) 0.0363(8) Uani 1 1 d . . . . .
C42 C 0.81567(15) 0.4472(3) 0.67477(13) 0.0404(9) Uani 1 1 d . . . . .
C43 C 0.7786(2) 0.5359(3) 0.66027(13) 0.0438(10) Uani 1 1 d . . . . .
C44 C 0.7127(2) 0.5308(3) 0.65565(13) 0.0424(9) Uani 1 1 d . . . . .
C45 C 0.88450(19) 0.4564(5) 0.68218(18) 0.0681(14) Uani 1 1 d . . . . .
H45A H 0.902016 0.396450 0.700025 0.102 Uiso 1 1 calc R U . . .
H45B H 0.896047 0.515999 0.703236 0.102 Uiso 1 1 calc R U . . .
H45C H 0.900041 0.462664 0.648082 0.102 Uiso 1 1 calc R U . . .
C46 C 0.64625(17) 0.6116(3) 0.89351(14) 0.0434(9) Uani 1 1 d . . . . .
H46A H 0.628318 0.676379 0.882236 0.065 Uiso 1 1 calc R U . . .
H46B H 0.662638 0.615746 0.930283 0.065 Uiso 1 1 calc R U . . .
H46C H 0.614786 0.559357 0.889212 0.065 Uiso 1 1 calc R U . . .
C47 C 0.69784(15) 0.5856(2) 0.86037(12) 0.0307(7) Uani 1 1 d . . . . .
C48 C 0.75605(15) 0.6015(2) 0.88591(12) 0.0305(7) Uani 1 1 d . . . . .
H48 H 0.757159 0.624120 0.920933 0.037 Uiso 1 1 calc R U . . .
C49 C 0.81315(15) 0.5888(2) 0.86739(12) 0.0298(7) Uani 1 1 d . . . . .
C50 C 0.86715(17) 0.6204(3) 0.90499(14) 0.0415(8) Uani 1 1 d . . . . .
H50A H 0.896274 0.564698 0.909962 0.062 Uiso 1 1 calc R U . . .
H50B H 0.853039 0.638376 0.938570 0.062 Uiso 1 1 calc R U . . .
H50C H 0.887116 0.678504 0.890790 0.062 Uiso 1 1 calc R U . . .
C51 C 0.62206(15) 0.5442(3) 0.79179(12) 0.0332(7) Uani 1 1 d . . . . .
C52 C 0.58734(18) 0.4599(3) 0.80129(14) 0.0439(9) Uani 1 1 d . . . . .
C53 C 0.5263(2) 0.4582(4) 0.78064(18) 0.0621(12) Uani 1 1 d . . . . .
H53 H 0.502215 0.400883 0.786397 0.075 Uiso 1 1 calc R U . . .
C54 C 0.5001(2) 0.5366(5) 0.7523(2) 0.0759(16) Uani 1 1 d . . . . .
H54 H 0.457950 0.534652 0.739951 0.091 Uiso 1 1 calc R U . . .
C55 C 0.5344(2) 0.6171(4) 0.74201(19) 0.0688(14) Uani 1 1 d . . . . .
H55 H 0.516152 0.670416 0.721413 0.083 Uiso 1 1 calc R U . . .
C56 C 0.59635(18) 0.6233(3) 0.76113(16) 0.0489(10) Uani 1 1 d . . . . .
C57 C 0.6144(2) 0.3712(3) 0.8342(2) 0.0645(13) Uani 1 1 d . . . . .
H57 H 0.653623 0.391721 0.854522 0.077 Uiso 1 1 calc R U . . .
C58 C 0.5691(3) 0.3240(5) 0.8726(3) 0.0986(15) Uani 1 1 d . U . . .
H58A H 0.537305 0.286018 0.850709 0.118 Uiso 1 1 calc R U . . .
H58B H 0.592833 0.274324 0.894974 0.118 Uiso 1 1 calc R U . . .
C59 C 0.5394(3) 0.3852(5) 0.9050(3) 0.0997(15) Uani 1 1 d . U . . .
H59A H 0.511551 0.430200 0.883962 0.150 Uiso 1 1 calc R U . . .
H59B H 0.569534 0.425139 0.926856 0.150 Uiso 1 1 calc R U . . .
H59C H 0.516091 0.343818 0.927344 0.150 Uiso 1 1 calc R U . . .
C60 C 0.6261(5) 0.2873(5) 0.7955(3) 0.154(3) Uani 1 1 d . U . . .
H60A H 0.585631 0.266895 0.778491 0.185 Uiso 1 1 calc R U . . .
H60B H 0.647976 0.318958 0.768084 0.185 Uiso 1 1 calc R U . . .
C61 C 0.6563(5) 0.2021(5) 0.8091(4) 0.158(3) Uani 1 1 d . U . . .
H61A H 0.658462 0.160179 0.778060 0.236 Uiso 1 1 calc R U . . .
H61B H 0.634807 0.165519 0.834593 0.236 Uiso 1 1 calc R U . . .
H61C H 0.697776 0.218278 0.824449 0.236 Uiso 1 1 calc R U . . .
C62 C 0.6328(2) 0.7135(3) 0.74799(19) 0.0619(11) Uani 1 1 d . U . . .
H62 H 0.677014 0.694518 0.752817 0.074 Uiso 1 1 calc R U . . .
C63 C 0.6231(3) 0.7990(5) 0.7862(2) 0.0884(14) Uani 1 1 d . U . . .
H63A H 0.580485 0.822549 0.778389 0.106 Uiso 1 1 calc R U . . .
H63B H 0.626608 0.769817 0.821649 0.106 Uiso 1 1 calc R U . . .
C64 C 0.6632(3) 0.8892(5) 0.7881(2) 0.0992(15) Uani 1 1 d . U . . .
H64A H 0.659912 0.921153 0.753656 0.149 Uiso 1 1 calc R U . . .
H64B H 0.705648 0.868963 0.797972 0.149 Uiso 1 1 calc R U . . .
H64C H 0.650508 0.936757 0.813829 0.149 Uiso 1 1 calc R U . . .
C65 C 0.6166(3) 0.7472(4) 0.6887(2) 0.0709(11) Uani 1 1 d . U . . .
H65A H 0.604066 0.687165 0.667568 0.085 Uiso 1 1 calc R U . . .
H65B H 0.581258 0.793521 0.686686 0.085 Uiso 1 1 calc R U . . .
C66 C 0.6670(3) 0.7970(4) 0.6656(2) 0.0763(12) Uani 1 1 d . U . . .
H66A H 0.656913 0.802571 0.627808 0.114 Uiso 1 1 calc R U . . .
H66B H 0.704457 0.757441 0.673046 0.114 Uiso 1 1 calc R U . . .
H66C H 0.673335 0.864277 0.680682 0.114 Uiso 1 1 calc R U . . .
C67 C 0.88330(15) 0.5493(3) 0.80808(13) 0.0377(8) Uani 1 1 d . . . . .
C68 C 0.91022(18) 0.6361(4) 0.78887(15) 0.0531(11) Uani 1 1 d . . . . .
C69 C 0.9697(2) 0.6280(5) 0.77656(18) 0.0735(16) Uani 1 1 d . . . . .
H69 H 0.988876 0.685305 0.763538 0.088 Uiso 1 1 calc R U . . .
C70 C 1.0016(2) 0.5409(5) 0.7825(2) 0.0767(17) Uani 1 1 d . . . . .
H70 H 1.042288 0.538046 0.773529 0.092 Uiso 1 1 calc R U . . .
C71 C 0.9754(2) 0.4571(4) 0.8013(2) 0.0744(15) Uani 1 1 d . . . . .
H71 H 0.998390 0.396836 0.806118 0.089 Uiso 1 1 calc R U . . .
C72 C 0.91436(19) 0.4594(3) 0.8137(2) 0.0569(11) Uani 1 1 d . . . . .
C73 C 0.8761(2) 0.7412(4) 0.7868(2) 0.0772(17) Uani 1 1 d . . . . .
H73 H 0.845375 0.735001 0.812634 0.093 Uiso 1 1 calc R U . . .
C74 C 0.8379(2) 0.7597(4) 0.73413(19) 0.0665(12) Uani 1 1 d . U . . .
H74A H 0.813310 0.698869 0.724916 0.080 Uiso 1 1 calc R U . . .
H74B H 0.809104 0.815381 0.738570 0.080 Uiso 1 1 calc R U . . .
C75 C 0.8733(3) 0.7848(4) 0.68944(19) 0.0809(16) Uani 1 1 d . U . . .
H75A H 0.846454 0.780181 0.656714 0.121 Uiso 1 1 calc R U . . .
H75B H 0.907243 0.737426 0.688614 0.121 Uiso 1 1 calc R U . . .
H75C H 0.889418 0.853248 0.693687 0.121 Uiso 1 1 calc R U . . .
C76 C 0.9159(3) 0.8275(4) 0.80608(19) 0.0828(17) Uani 1 1 d . . . . .
H76A H 0.947294 0.838265 0.781841 0.099 Uiso 1 1 calc R U . . .
H76B H 0.937237 0.810204 0.840646 0.099 Uiso 1 1 calc R U . . .
C77 C 0.8798(4) 0.9266(5) 0.8109(3) 0.112(2) Uani 1 1 d . . . . .
H77A H 0.863045 0.949025 0.776087 0.168 Uiso 1 1 calc R U . . .
H77B H 0.907200 0.978232 0.827151 0.168 Uiso 1 1 calc R U . . .
H77C H 0.846350 0.914999 0.832398 0.168 Uiso 1 1 calc R U . . .
C78 C 0.8835(2) 0.3665(4) 0.8294(2) 0.0712(14) Uani 1 1 d . . . . .
H78 H 0.839181 0.375442 0.817235 0.085 Uiso 1 1 calc R U . . .
C79 C 0.8873(2) 0.3593(4) 0.8843(3) 0.0764(15) Uani 1 1 d . . . . .
H79A H 0.864413 0.298683 0.892911 0.092 Uiso 1 1 calc R U . . .
H79B H 0.865703 0.417948 0.897155 0.092 Uiso 1 1 calc R U . . .
C80 C 0.9502(3) 0.3542(6) 0.9152(3) 0.111(2) Uani 1 1 d . . . . .
H80A H 0.971899 0.294681 0.904531 0.166 Uiso 1 1 calc R U . . .
H80B H 0.945523 0.350030 0.952490 0.166 Uiso 1 1 calc R U . . .
H80C H 0.973460 0.414613 0.908348 0.166 Uiso 1 1 calc R U . . .
C81 C 0.9040(3) 0.2678(5) 0.8022(2) 0.0836(17) Uani 1 1 d . . . . .
H81A H 0.906904 0.282198 0.764849 0.100 Uiso 1 1 calc R U . . .
H81B H 0.945178 0.248667 0.818149 0.100 Uiso 1 1 calc R U . . .
C82 C 0.8641(4) 0.1859(5) 0.8060(3) 0.131(3) Uani 1 1 d . . . . .
H82A H 0.873154 0.133594 0.781146 0.196 Uiso 1 1 calc R U . . .
H82B H 0.821780 0.208369 0.797906 0.196 Uiso 1 1 calc R U . . .
H82C H 0.869639 0.158655 0.841456 0.196 Uiso 1 1 calc R U . . .
H44 H 0.6877(18) 0.584(3) 0.6387(16) 0.051(11) Uiso 1 1 d . . . . .
H43 H 0.798(2) 0.579(4) 0.6445(19) 0.074(15) Uiso 1 1 d . . . . .
H41 H 0.8072(16) 0.300(3) 0.7078(14) 0.040(10) Uiso 1 1 d . . . . .
H40 H 0.7060(16) 0.302(3) 0.6988(14) 0.031(9) Uiso 1 1 d . . . . .


_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
Y1 Y2 4.0210(4) . ?
Y1 N1 2.378(2) . ?
Y1 N2 2.392(2) . ?
Y1 C39 2.413(3) . ?
Y1 C40 2.514(3) . ?
Y1 C41 2.498(3) . ?
Y1 C42 2.394(3) . ?
Y1 C43 2.500(4) . ?
Y1 C44 2.501(3) . ?
Y2 N3 2.408(2) . ?
Y2 N4 2.414(3) . ?
Y2 C39 2.595(3) . ?
Y2 C40 2.436(3) . ?
Y2 C41 2.441(3) . ?
Y2 C42 2.569(3) . ?
Y2 C43 2.432(3) . ?
Y2 C44 2.454(4) . ?
N1 C2 1.330(4) . ?
N1 C6 1.429(4) . ?
N2 C4 1.324(4) . ?
N2 C22 1.442(4) . ?
N3 C47 1.331(4) . ?
N3 C51 1.443(4) . ?
N4 C49 1.340(4) . ?
N4 C67 1.430(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.510(4) . ?
C2 C3 1.402(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.408(5) . ?
C4 C5 1.514(4) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.421(4) . ?
C6 C11 1.415(4) . ?
C7 C8 1.393(5) . ?
C7 C12 1.526(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.372(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.375(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.389(5) . ?
C11 C17 1.515(5) . ?
C12 H12 1.0000 . ?
C12 C13 1.536(5) . ?
C12 C15 1.518(6) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.518(6) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.527(6) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17 1.0000 . ?
C17 C18 1.541(5) . ?
C17 C20 1.536(5) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.504(6) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.518(6) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.413(4) . ?
C22 C27 1.406(4) . ?
C23 C24 1.398(5) . ?
C23 C28 1.526(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.374(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.369(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.397(5) . ?
C27 C33 1.519(5) . ?
C28 H28 1.0000 . ?
C28 C29 1.535(5) . ?
C28 C31 1.539(5) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.530(6) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.515(6) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33 1.0000 . ?
C33 C34 1.534(5) . ?
C33 C36 1.539(5) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.538(7) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.522(6) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C38 C39 1.519(5) . ?
C39 C40 1.439(5) . ?
C39 C44 1.458(6) . ?
C40 C41 1.458(5) . ?
C40 H40 0.82(4) . ?
C41 C42 1.466(5) . ?
C41 H41 0.99(4) . ?
C42 C43 1.461(6) . ?
C42 C45 1.513(5) . ?
C43 C44 1.445(6) . ?
C43 H43 0.84(5) . ?
C44 H44 0.98(4) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C46 C47 1.531(4) . ?
C47 C48 1.394(5) . ?
C48 H48 0.9500 . ?
C48 C49 1.401(4) . ?
C49 C50 1.513(5) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C52 1.394(5) . ?
C51 C56 1.401(5) . ?
C52 C53 1.392(6) . ?
C52 C57 1.537(6) . ?
C53 H53 0.9500 . ?
C53 C54 1.367(7) . ?
C54 H54 0.9500 . ?
C54 C55 1.353(8) . ?
C55 H55 0.9500 . ?
C55 C56 1.404(6) . ?
C56 C62 1.503(6) . ?
C57 H57 1.0000 . ?
C57 C58 1.606(7) . ?
C57 C60 1.538(9) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C58 C59 1.381(9) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C60 C61 1.343(10) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62 1.0000 . ?
C62 C63 1.535(8) . ?
C62 C65 1.598(7) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C64 1.488(8) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65 C66 1.472(7) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 C68 1.413(6) . ?
C67 C72 1.379(6) . ?
C68 C69 1.385(6) . ?
C68 C73 1.587(7) . ?
C69 H69 0.9500 . ?
C69 C70 1.355(8) . ?
C70 H70 0.9500 . ?
C70 C71 1.369(8) . ?
C71 H71 0.9500 . ?
C71 C72 1.414(6) . ?
C72 C78 1.487(7) . ?
C73 H73 1.0000 . ?
C73 C74 1.541(7) . ?
C73 C76 1.499(8) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C74 C75 1.495(7) . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C76 C77 1.552(9) . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 H78 1.0000 . ?
C78 C79 1.413(8) . ?
C78 C81 1.578(8) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C79 C80 1.523(8) . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C81 C82 1.411(9) . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Y1 Y2 143.81(6) . . ?
N1 Y1 N2 77.01(8) . . ?
N1 Y1 C39 127.50(11) . . ?
N1 Y1 C40 111.13(10) . . ?
N1 Y1 C41 112.18(10) . . ?
N1 Y1 C42 131.76(12) . . ?
N1 Y1 C43 165.25(13) . . ?
N1 Y1 C44 159.78(12) . . ?
N2 Y1 Y2 139.11(6) . . ?
N2 Y1 C39 130.85(11) . . ?
N2 Y1 C40 164.65(11) . . ?
N2 Y1 C41 156.41(11) . . ?
N2 Y1 C42 122.86(11) . . ?
N2 Y1 C43 105.76(10) . . ?
N2 Y1 C44 108.88(10) . . ?
C39 Y1 Y2 38.17(8) . . ?
C39 Y1 C40 33.88(12) . . ?
C39 Y1 C41 61.91(12) . . ?
C39 Y1 C43 61.85(13) . . ?
C39 Y1 C44 34.45(13) . . ?
C40 Y1 Y2 35.04(8) . . ?
C41 Y1 Y2 35.02(8) . . ?
C41 Y1 C40 33.83(12) . . ?
C41 Y1 C43 59.87(12) . . ?
C41 Y1 C44 70.38(11) . . ?
C42 Y1 Y2 37.38(8) . . ?
C42 Y1 C39 75.55(11) . . ?
C42 Y1 C40 62.11(12) . . ?
C42 Y1 C41 34.80(13) . . ?
C42 Y1 C43 34.66(14) . . ?
C42 Y1 C44 62.14(13) . . ?
C43 Y1 Y2 34.82(8) . . ?
C43 Y1 C40 69.85(11) . . ?
C43 Y1 C44 33.59(14) . . ?
C44 Y1 Y2 35.37(8) . . ?
C44 Y1 C40 59.03(12) . . ?
N3 Y2 Y1 142.90(6) . . ?
N3 Y2 N4 76.22(9) . . ?
N3 Y2 C39 107.84(10) . . ?
N3 Y2 C40 117.53(10) . . ?
N3 Y2 C41 145.68(11) . . ?
N3 Y2 C42 177.23(10) . . ?
N3 Y2 C43 144.32(12) . . ?
N3 Y2 C44 117.00(11) . . ?
N4 Y2 Y1 140.88(6) . . ?
N4 Y2 C39 175.82(9) . . ?
N4 Y2 C40 144.30(11) . . ?
N4 Y2 C41 115.96(10) . . ?
N4 Y2 C42 106.44(10) . . ?
N4 Y2 C43 117.08(12) . . ?
N4 Y2 C44 145.75(12) . . ?
C39 Y2 Y1 35.06(7) . . ?
C40 Y2 Y1 36.34(8) . . ?
C40 Y2 C39 33.04(12) . . ?
C40 Y2 C41 34.80(12) . . ?
C40 Y2 C42 60.75(11) . . ?
C40 Y2 C44 60.69(12) . . ?
C41 Y2 Y1 35.98(8) . . ?
C41 Y2 C39 60.14(11) . . ?
C41 Y2 C42 33.91(13) . . ?
C41 Y2 C44 72.11(11) . . ?
C42 Y2 Y1 34.44(7) . . ?
C42 Y2 C39 69.50(10) . . ?
C43 Y2 Y1 35.95(8) . . ?
C43 Y2 C39 60.23(12) . . ?
C43 Y2 C40 72.27(12) . . ?
C43 Y2 C41 61.59(12) . . ?
C43 Y2 C42 33.84(14) . . ?
C43 Y2 C44 34.41(14) . . ?
C44 Y2 Y1 36.15(8) . . ?
C44 Y2 C39 33.41(13) . . ?
C44 Y2 C42 60.37(12) . . ?
C2 N1 Y1 133.1(2) . . ?
C2 N1 C6 121.6(3) . . ?
C6 N1 Y1 104.71(17) . . ?
C4 N2 Y1 131.7(2) . . ?
C4 N2 C22 119.2(2) . . ?
C22 N2 Y1 108.72(17) . . ?
C47 N3 Y2 132.1(2) . . ?
C47 N3 C51 116.9(3) . . ?
C51 N3 Y2 110.94(18) . . ?
C49 N4 Y2 132.3(2) . . ?
C49 N4 C67 115.7(3) . . ?
C67 N4 Y2 111.91(18) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
N1 C2 C1 121.2(3) . . ?
N1 C2 C3 123.3(3) . . ?
C3 C2 C1 115.5(3) . . ?
C2 C3 H3 114.8 . . ?
C2 C3 C4 130.3(3) . . ?
C4 C3 H3 114.8 . . ?
N2 C4 C3 124.5(3) . . ?
N2 C4 C5 121.1(3) . . ?
C3 C4 C5 114.4(3) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 N1 119.5(3) . . ?
C11 C6 N1 119.5(3) . . ?
C11 C6 C7 120.3(3) . . ?
C6 C7 C12 120.9(3) . . ?
C8 C7 C6 117.9(3) . . ?
C8 C7 C12 121.1(3) . . ?
C7 C8 H8 119.2 . . ?
C9 C8 C7 121.7(4) . . ?
C9 C8 H8 119.2 . . ?
C8 C9 H9 120.0 . . ?
C8 C9 C10 120.0(4) . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 119.2 . . ?
C9 C10 C11 121.6(4) . . ?
C11 C10 H10 119.2 . . ?
C6 C11 C17 121.4(3) . . ?
C10 C11 C6 118.3(3) . . ?
C10 C11 C17 120.3(3) . . ?
C7 C12 H12 106.8 . . ?
C7 C12 C13 113.2(3) . . ?
C13 C12 H12 106.8 . . ?
C15 C12 C7 111.0(3) . . ?
C15 C12 H12 106.8 . . ?
C15 C12 C13 111.9(3) . . ?
C12 C13 H13A 108.8 . . ?
C12 C13 H13B 108.8 . . ?
H13A C13 H13B 107.7 . . ?
C14 C13 C12 113.8(4) . . ?
C14 C13 H13A 108.8 . . ?
C14 C13 H13B 108.8 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 108.6 . . ?
C12 C15 H15B 108.6 . . ?
C12 C15 C16 114.6(4) . . ?
H15A C15 H15B 107.6 . . ?
C16 C15 H15A 108.6 . . ?
C16 C15 H15B 108.6 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C11 C17 H17 107.5 . . ?
C11 C17 C18 113.2(3) . . ?
C11 C17 C20 110.3(3) . . ?
C18 C17 H17 107.5 . . ?
C20 C17 H17 107.5 . . ?
C20 C17 C18 110.5(3) . . ?
C17 C18 H18A 108.6 . . ?
C17 C18 H18B 108.6 . . ?
H18A C18 H18B 107.6 . . ?
C19 C18 C17 114.8(3) . . ?
C19 C18 H18A 108.6 . . ?
C19 C18 H18B 108.6 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 108.8 . . ?
C17 C20 H20B 108.8 . . ?
H20A C20 H20B 107.7 . . ?
C21 C20 C17 113.7(4) . . ?
C21 C20 H20A 108.8 . . ?
C21 C20 H20B 108.8 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 N2 119.1(3) . . ?
C27 C22 N2 119.9(3) . . ?
C27 C22 C23 120.9(3) . . ?
C22 C23 C28 121.8(3) . . ?
C24 C23 C22 117.6(3) . . ?
C24 C23 C28 120.6(3) . . ?
C23 C24 H24 119.1 . . ?
C25 C24 C23 121.8(3) . . ?
C25 C24 H24 119.1 . . ?
C24 C25 H25 120.1 . . ?
C26 C25 C24 119.9(3) . . ?
C26 C25 H25 120.1 . . ?
C25 C26 H26 119.3 . . ?
C25 C26 C27 121.4(3) . . ?
C27 C26 H26 119.3 . . ?
C22 C27 C33 122.1(3) . . ?
C26 C27 C22 118.3(3) . . ?
C26 C27 C33 119.6(3) . . ?
C23 C28 H28 106.8 . . ?
C23 C28 C29 112.8(3) . . ?
C23 C28 C31 112.1(3) . . ?
C29 C28 H28 106.8 . . ?
C29 C28 C31 111.1(3) . . ?
C31 C28 H28 106.8 . . ?
C28 C29 H29A 108.5 . . ?
C28 C29 H29B 108.5 . . ?
H29A C29 H29B 107.5 . . ?
C30 C29 C28 115.0(3) . . ?
C30 C29 H29A 108.5 . . ?
C30 C29 H29B 108.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 108.7 . . ?
C28 C31 H31B 108.7 . . ?
H31A C31 H31B 107.6 . . ?
C32 C31 C28 114.0(3) . . ?
C32 C31 H31A 108.7 . . ?
C32 C31 H31B 108.7 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C27 C33 H33 106.1 . . ?
C27 C33 C34 113.0(3) . . ?
C27 C33 C36 111.0(3) . . ?
C34 C33 H33 106.1 . . ?
C34 C33 C36 113.8(3) . . ?
C36 C33 H33 106.1 . . ?
C33 C34 H34A 108.3 . . ?
C33 C34 H34B 108.3 . . ?
C33 C34 C35 115.8(4) . . ?
H34A C34 H34B 107.4 . . ?
C35 C34 H34A 108.3 . . ?
C35 C34 H34B 108.3 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 108.9 . . ?
C33 C36 H36B 108.9 . . ?
H36A C36 H36B 107.7 . . ?
C37 C36 C33 113.4(3) . . ?
C37 C36 H36A 108.9 . . ?
C37 C36 H36B 108.9 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C39 C38 H38A 109.5 . . ?
C39 C38 H38B 109.5 . . ?
C39 C38 H38C 109.5 . . ?
Y1 C39 Y2 106.77(13) . . ?
C38 C39 Y1 131.6(2) . . ?
C38 C39 Y2 121.6(2) . . ?
C40 C39 Y1 76.94(19) . . ?
C40 C39 Y2 67.41(19) . . ?
C40 C39 C38 119.4(4) . . ?
C40 C39 C44 117.1(3) . . ?
C44 C39 Y1 76.09(19) . . ?
C44 C39 Y2 67.97(19) . . ?
C44 C39 C38 121.1(4) . . ?
Y1 C40 H40 119(2) . . ?
Y2 C40 Y1 108.62(13) . . ?
Y2 C40 H40 131(2) . . ?
C39 C40 Y1 69.19(18) . . ?
C39 C40 Y2 79.6(2) . . ?
C39 C40 C41 121.4(3) . . ?
C39 C40 H40 127(3) . . ?
C41 C40 Y1 72.49(18) . . ?
C41 C40 Y2 72.76(19) . . ?
C41 C40 H40 110(2) . . ?
Y1 C41 H41 122(2) . . ?
Y2 C41 Y1 109.00(13) . . ?
Y2 C41 H41 129(2) . . ?
C40 C41 Y1 73.68(18) . . ?
C40 C41 Y2 72.44(19) . . ?
C40 C41 C42 120.1(3) . . ?
C40 C41 H41 118(2) . . ?
C42 C41 Y1 68.69(18) . . ?
C42 C41 Y2 77.87(19) . . ?
C42 C41 H41 121(2) . . ?
Y1 C42 Y2 108.18(12) . . ?
C41 C42 Y1 76.51(19) . . ?
C41 C42 Y2 68.22(17) . . ?
C41 C42 C45 121.4(4) . . ?
C43 C42 Y1 76.7(2) . . ?
C43 C42 Y2 67.90(18) . . ?
C43 C42 C41 116.8(3) . . ?
C43 C42 C45 119.5(4) . . ?
C45 C42 Y1 130.9(2) . . ?
C45 C42 Y2 120.9(2) . . ?
Y1 C43 H43 110(3) . . ?
Y2 C43 Y1 109.23(14) . . ?
Y2 C43 H43 140(3) . . ?
C42 C43 Y1 68.67(19) . . ?
C42 C43 Y2 78.26(19) . . ?
C42 C43 H43 112(3) . . ?
C44 C43 Y1 73.2(2) . . ?
C44 C43 Y2 73.64(19) . . ?
C44 C43 C42 120.8(3) . . ?
C44 C43 H43 123(3) . . ?
Y1 C44 H44 119(2) . . ?
Y2 C44 Y1 108.49(14) . . ?
Y2 C44 H44 132(2) . . ?
C39 C44 Y1 69.45(19) . . ?
C39 C44 Y2 78.62(19) . . ?
C39 C44 H44 117(2) . . ?
C43 C44 Y1 73.2(2) . . ?
C43 C44 Y2 72.0(2) . . ?
C43 C44 C39 121.0(3) . . ?
C43 C44 H44 121(2) . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C47 C46 H46A 109.5 . . ?
C47 C46 H46B 109.5 . . ?
C47 C46 H46C 109.5 . . ?
N3 C47 C46 120.8(3) . . ?
N3 C47 C48 125.5(3) . . ?
C48 C47 C46 113.7(3) . . ?
C47 C48 H48 115.3 . . ?
C47 C48 C49 129.4(3) . . ?
C49 C48 H48 115.3 . . ?
N4 C49 C48 124.4(3) . . ?
N4 C49 C50 120.6(3) . . ?
C48 C49 C50 114.9(3) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C52 C51 N3 121.0(3) . . ?
C52 C51 C56 120.5(3) . . ?
C56 C51 N3 118.4(3) . . ?
C51 C52 C57 121.8(3) . . ?
C53 C52 C51 118.1(4) . . ?
C53 C52 C57 120.1(4) . . ?
C52 C53 H53 119.1 . . ?
C54 C53 C52 121.9(5) . . ?
C54 C53 H53 119.1 . . ?
C53 C54 H54 120.1 . . ?
C55 C54 C53 119.8(4) . . ?
C55 C54 H54 120.1 . . ?
C54 C55 H55 119.4 . . ?
C54 C55 C56 121.3(4) . . ?
C56 C55 H55 119.4 . . ?
C51 C56 C55 118.3(4) . . ?
C51 C56 C62 122.3(4) . . ?
C55 C56 C62 119.4(4) . . ?
C52 C57 H57 110.1 . . ?
C52 C57 C58 114.3(4) . . ?
C52 C57 C60 106.4(5) . . ?
C58 C57 H57 110.1 . . ?
C60 C57 H57 110.1 . . ?
C60 C57 C58 105.8(4) . . ?
C57 C58 H58A 107.2 . . ?
C57 C58 H58B 107.2 . . ?
H58A C58 H58B 106.9 . . ?
C59 C58 C57 120.4(6) . . ?
C59 C58 H58A 107.2 . . ?
C59 C58 H58B 107.2 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C60 H60A 106.4 . . ?
C57 C60 H60B 106.4 . . ?
H60A C60 H60B 106.4 . . ?
C61 C60 C57 123.9(8) . . ?
C61 C60 H60A 106.4 . . ?
C61 C60 H60B 106.4 . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C56 C62 H62 107.9 . . ?
C56 C62 C63 109.5(4) . . ?
C56 C62 C65 111.7(4) . . ?
C63 C62 H62 107.9 . . ?
C63 C62 C65 111.9(4) . . ?
C65 C62 H62 107.9 . . ?
C62 C63 H63A 107.4 . . ?
C62 C63 H63B 107.4 . . ?
H63A C63 H63B 106.9 . . ?
C64 C63 C62 119.9(5) . . ?
C64 C63 H63A 107.4 . . ?
C64 C63 H63B 107.4 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C62 C65 H65A 108.7 . . ?
C62 C65 H65B 108.7 . . ?
H65A C65 H65B 107.6 . . ?
C66 C65 C62 114.3(5) . . ?
C66 C65 H65A 108.7 . . ?
C66 C65 H65B 108.7 . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C68 C67 N4 119.1(3) . . ?
C72 C67 N4 119.1(3) . . ?
C72 C67 C68 121.7(4) . . ?
C67 C68 C73 121.2(3) . . ?
C69 C68 C67 117.3(5) . . ?
C69 C68 C73 121.2(4) . . ?
C68 C69 H69 118.9 . . ?
C70 C69 C68 122.1(5) . . ?
C70 C69 H69 118.9 . . ?
C69 C70 H70 119.8 . . ?
C69 C70 C71 120.4(4) . . ?
C71 C70 H70 119.8 . . ?
C70 C71 H71 119.7 . . ?
C70 C71 C72 120.6(5) . . ?
C72 C71 H71 119.7 . . ?
C67 C72 C71 117.9(4) . . ?
C67 C72 C78 121.0(4) . . ?
C71 C72 C78 121.0(4) . . ?
C68 C73 H73 104.8 . . ?
C74 C73 C68 112.5(5) . . ?
C74 C73 H73 104.8 . . ?
C76 C73 C68 114.0(4) . . ?
C76 C73 H73 104.8 . . ?
C76 C73 C74 114.5(4) . . ?
C73 C74 H74A 108.3 . . ?
C73 C74 H74B 108.3 . . ?
H74A C74 H74B 107.4 . . ?
C75 C74 C73 115.8(4) . . ?
C75 C74 H74A 108.3 . . ?
C75 C74 H74B 108.3 . . ?
C74 C75 H75A 109.5 . . ?
C74 C75 H75B 109.5 . . ?
C74 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C73 C76 H76A 109.0 . . ?
C73 C76 H76B 109.0 . . ?
C73 C76 C77 113.0(6) . . ?
H76A C76 H76B 107.8 . . ?
C77 C76 H76A 109.0 . . ?
C77 C76 H76B 109.0 . . ?
C76 C77 H77A 109.5 . . ?
C76 C77 H77B 109.5 . . ?
C76 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C72 C78 H78 106.0 . . ?
C72 C78 C81 114.4(4) . . ?
C79 C78 C72 110.3(5) . . ?
C79 C78 H78 106.0 . . ?
C79 C78 C81 113.5(4) . . ?
C81 C78 H78 106.0 . . ?
C78 C79 H79A 107.6 . . ?
C78 C79 H79B 107.6 . . ?
C78 C79 C80 118.8(5) . . ?
H79A C79 H79B 107.0 . . ?
C80 C79 H79A 107.6 . . ?
C80 C79 H79B 107.6 . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C78 C81 H81A 108.8 . . ?
C78 C81 H81B 108.8 . . ?
H81A C81 H81B 107.7 . . ?
C82 C81 C78 113.9(6) . . ?
C82 C81 H81A 108.8 . . ?
C82 C81 H81B 108.8 . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Y1 N1 C2 C1 176.8(2) . . . . ?
Y1 N1 C2 C3 -3.4(5) . . . . ?
Y1 N1 C6 C7 77.4(3) . . . . ?
Y1 N1 C6 C11 -93.5(3) . . . . ?
Y1 N2 C4 C3 -4.1(5) . . . . ?
Y1 N2 C4 C5 175.3(2) . . . . ?
Y1 N2 C22 C23 80.7(3) . . . . ?
Y1 N2 C22 C27 -95.4(3) . . . . ?
Y1 C39 C40 Y2 114.67(10) . . . . ?
Y1 C39 C40 C41 52.4(3) . . . . ?
Y1 C39 C44 Y2 -114.89(11) . . . . ?
Y1 C39 C44 C43 -54.2(3) . . . . ?
Y1 C40 C41 Y2 116.65(11) . . . . ?
Y1 C40 C41 C42 52.6(3) . . . . ?
Y1 C41 C42 Y2 116.19(11) . . . . ?
Y1 C41 C42 C43 67.2(3) . . . . ?
Y1 C41 C42 C45 -130.0(3) . . . . ?
Y1 C42 C43 Y2 116.25(11) . . . . ?
Y1 C42 C43 C44 53.6(3) . . . . ?
Y1 C43 C44 Y2 116.55(11) . . . . ?
Y1 C43 C44 C39 52.5(3) . . . . ?
Y2 N3 C47 C46 -179.7(2) . . . . ?
Y2 N3 C47 C48 0.0(5) . . . . ?
Y2 N3 C51 C52 96.6(3) . . . . ?
Y2 N3 C51 C56 -81.8(3) . . . . ?
Y2 N4 C49 C48 1.1(5) . . . . ?
Y2 N4 C49 C50 -177.6(2) . . . . ?
Y2 N4 C67 C68 93.2(3) . . . . ?
Y2 N4 C67 C72 -84.3(4) . . . . ?
Y2 C39 C40 Y1 -114.67(10) . . . . ?
Y2 C39 C40 C41 -62.2(3) . . . . ?
Y2 C39 C44 Y1 114.89(11) . . . . ?
Y2 C39 C44 C43 60.7(3) . . . . ?
Y2 C40 C41 Y1 -116.65(11) . . . . ?
Y2 C40 C41 C42 -64.0(3) . . . . ?
Y2 C41 C42 Y1 -116.19(11) . . . . ?
Y2 C41 C42 C43 -49.0(3) . . . . ?
Y2 C41 C42 C45 113.8(3) . . . . ?
Y2 C42 C43 Y1 -116.25(11) . . . . ?
Y2 C42 C43 C44 -62.7(3) . . . . ?
Y2 C43 C44 Y1 -116.55(11) . . . . ?
Y2 C43 C44 C39 -64.1(3) . . . . ?
N1 C2 C3 C4 2.6(6) . . . . ?
N1 C6 C7 C8 -167.0(3) . . . . ?
N1 C6 C7 C12 14.7(5) . . . . ?
N1 C6 C11 C10 166.3(3) . . . . ?
N1 C6 C11 C17 -11.7(4) . . . . ?
N2 C22 C23 C24 -174.5(3) . . . . ?
N2 C22 C23 C28 7.8(4) . . . . ?
N2 C22 C27 C26 174.3(3) . . . . ?
N2 C22 C27 C33 -6.8(4) . . . . ?
N3 C47 C48 C49 2.3(6) . . . . ?
N3 C51 C52 C53 -180.0(3) . . . . ?
N3 C51 C52 C57 1.0(5) . . . . ?
N3 C51 C56 C55 -179.3(3) . . . . ?
N3 C51 C56 C62 1.1(5) . . . . ?
N4 C67 C68 C69 -178.3(3) . . . . ?
N4 C67 C68 C73 7.6(5) . . . . ?
N4 C67 C72 C71 179.5(4) . . . . ?
N4 C67 C72 C78 3.1(6) . . . . ?
C1 C2 C3 C4 -177.6(3) . . . . ?
C2 N1 C6 C7 -110.6(3) . . . . ?
C2 N1 C6 C11 78.6(4) . . . . ?
C2 C3 C4 N2 1.3(6) . . . . ?
C2 C3 C4 C5 -178.2(3) . . . . ?
C4 N2 C22 C23 -105.8(3) . . . . ?
C4 N2 C22 C27 78.1(4) . . . . ?
C6 N1 C2 C1 7.3(5) . . . . ?
C6 N1 C2 C3 -172.9(3) . . . . ?
C6 C7 C8 C9 0.1(6) . . . . ?
C6 C7 C12 C13 -163.3(3) . . . . ?
C6 C7 C12 C15 69.9(4) . . . . ?
C6 C11 C17 C18 -142.2(3) . . . . ?
C6 C11 C17 C20 93.4(4) . . . . ?
C7 C6 C11 C10 -4.5(5) . . . . ?
C7 C6 C11 C17 177.5(3) . . . . ?
C7 C8 C9 C10 -3.4(7) . . . . ?
C7 C12 C13 C14 174.8(4) . . . . ?
C7 C12 C15 C16 59.3(5) . . . . ?
C8 C7 C12 C13 18.5(5) . . . . ?
C8 C7 C12 C15 -108.3(4) . . . . ?
C8 C9 C10 C11 2.7(7) . . . . ?
C9 C10 C11 C6 1.2(6) . . . . ?
C9 C10 C11 C17 179.3(4) . . . . ?
C10 C11 C17 C18 39.9(5) . . . . ?
C10 C11 C17 C20 -84.6(4) . . . . ?
C11 C6 C7 C8 3.8(5) . . . . ?
C11 C6 C7 C12 -174.5(3) . . . . ?
C11 C17 C18 C19 56.3(5) . . . . ?
C11 C17 C20 C21 -169.9(4) . . . . ?
C12 C7 C8 C9 178.4(4) . . . . ?
C13 C12 C15 C16 -68.2(5) . . . . ?
C15 C12 C13 C14 -58.9(5) . . . . ?
C18 C17 C20 C21 64.2(5) . . . . ?
C20 C17 C18 C19 -179.4(4) . . . . ?
C22 N2 C4 C3 -175.9(3) . . . . ?
C22 N2 C4 C5 3.6(5) . . . . ?
C22 C23 C24 C25 -0.1(5) . . . . ?
C22 C23 C28 C29 -161.2(3) . . . . ?
C22 C23 C28 C31 72.5(4) . . . . ?
C22 C27 C33 C34 102.0(4) . . . . ?
C22 C27 C33 C36 -128.9(3) . . . . ?
C23 C22 C27 C26 -1.7(5) . . . . ?
C23 C22 C27 C33 177.1(3) . . . . ?
C23 C24 C25 C26 -1.2(6) . . . . ?
C23 C28 C29 C30 176.7(4) . . . . ?
C23 C28 C31 C32 60.0(4) . . . . ?
C24 C23 C28 C29 21.2(4) . . . . ?
C24 C23 C28 C31 -105.1(4) . . . . ?
C24 C25 C26 C27 1.1(6) . . . . ?
C25 C26 C27 C22 0.4(5) . . . . ?
C25 C26 C27 C33 -178.5(3) . . . . ?
C26 C27 C33 C34 -79.2(4) . . . . ?
C26 C27 C33 C36 50.0(4) . . . . ?
C27 C22 C23 C24 1.6(4) . . . . ?
C27 C22 C23 C28 -176.1(3) . . . . ?
C27 C33 C34 C35 66.3(5) . . . . ?
C27 C33 C36 C37 165.4(3) . . . . ?
C28 C23 C24 C25 177.6(3) . . . . ?
C29 C28 C31 C32 -67.2(5) . . . . ?
C31 C28 C29 C30 -56.4(5) . . . . ?
C34 C33 C36 C37 -65.8(5) . . . . ?
C36 C33 C34 C35 -61.4(5) . . . . ?
C38 C39 C40 Y1 130.7(3) . . . . ?
C38 C39 C40 Y2 -114.7(3) . . . . ?
C38 C39 C40 C41 -176.9(3) . . . . ?
C38 C39 C44 Y1 -130.5(3) . . . . ?
C38 C39 C44 Y2 114.6(3) . . . . ?
C38 C39 C44 C43 175.3(3) . . . . ?
C39 C40 C41 Y1 -51.0(3) . . . . ?
C39 C40 C41 Y2 65.7(3) . . . . ?
C39 C40 C41 C42 1.6(5) . . . . ?
C40 C39 C44 Y1 67.2(3) . . . . ?
C40 C39 C44 Y2 -47.7(3) . . . . ?
C40 C39 C44 C43 13.0(5) . . . . ?
C40 C41 C42 Y1 -54.9(3) . . . . ?
C40 C41 C42 Y2 61.2(3) . . . . ?
C40 C41 C42 C43 12.3(5) . . . . ?
C40 C41 C42 C45 175.0(3) . . . . ?
C41 C42 C43 Y1 -67.1(3) . . . . ?
C41 C42 C43 Y2 49.1(3) . . . . ?
C41 C42 C43 C44 -13.5(5) . . . . ?
C42 C43 C44 Y1 -51.5(3) . . . . ?
C42 C43 C44 Y2 65.0(3) . . . . ?
C42 C43 C44 C39 1.0(5) . . . . ?
C44 C39 C40 Y1 -66.7(3) . . . . ?
C44 C39 C40 Y2 48.0(3) . . . . ?
C44 C39 C40 C41 -14.2(5) . . . . ?
C45 C42 C43 Y1 129.8(3) . . . . ?
C45 C42 C43 Y2 -114.0(3) . . . . ?
C45 C42 C43 C44 -176.6(3) . . . . ?
C46 C47 C48 C49 -177.9(3) . . . . ?
C47 N3 C51 C52 -85.7(4) . . . . ?
C47 N3 C51 C56 96.0(4) . . . . ?
C47 C48 C49 N4 -2.9(6) . . . . ?
C47 C48 C49 C50 175.9(3) . . . . ?
C49 N4 C67 C68 -84.5(4) . . . . ?
C49 N4 C67 C72 98.0(4) . . . . ?
C51 N3 C47 C46 3.1(4) . . . . ?
C51 N3 C47 C48 -177.2(3) . . . . ?
C51 C52 C53 C54 -0.8(7) . . . . ?
C51 C52 C57 C58 140.2(4) . . . . ?
C51 C52 C57 C60 -103.4(5) . . . . ?
C51 C56 C62 C63 -96.8(5) . . . . ?
C51 C56 C62 C65 138.8(4) . . . . ?
C52 C51 C56 C55 2.3(6) . . . . ?
C52 C51 C56 C62 -177.3(4) . . . . ?
C52 C53 C54 C55 2.6(8) . . . . ?
C52 C57 C58 C59 -49.8(8) . . . . ?
C52 C57 C60 C61 171.8(8) . . . . ?
C53 C52 C57 C58 -38.9(6) . . . . ?
C53 C52 C57 C60 77.5(6) . . . . ?
C53 C54 C55 C56 -1.9(8) . . . . ?
C54 C55 C56 C51 -0.5(7) . . . . ?
C54 C55 C56 C62 179.1(5) . . . . ?
C55 C56 C62 C63 83.6(6) . . . . ?
C55 C56 C62 C65 -40.9(6) . . . . ?
C56 C51 C52 C53 -1.7(5) . . . . ?
C56 C51 C52 C57 179.3(4) . . . . ?
C56 C62 C63 C64 168.2(5) . . . . ?
C56 C62 C65 C66 -151.4(4) . . . . ?
C57 C52 C53 C54 178.2(5) . . . . ?
C58 C57 C60 C61 -66.3(10) . . . . ?
C60 C57 C58 C59 -166.5(7) . . . . ?
C63 C62 C65 C66 85.5(5) . . . . ?
C65 C62 C63 C64 -67.5(7) . . . . ?
C67 N4 C49 C48 178.2(3) . . . . ?
C67 N4 C49 C50 -0.5(4) . . . . ?
C67 C68 C69 C70 -0.1(7) . . . . ?
C67 C68 C73 C74 -92.3(5) . . . . ?
C67 C68 C73 C76 135.1(4) . . . . ?
C67 C72 C78 C79 -87.4(6) . . . . ?
C67 C72 C78 C81 143.2(5) . . . . ?
C68 C67 C72 C71 2.1(6) . . . . ?
C68 C67 C72 C78 -174.3(4) . . . . ?
C68 C69 C70 C71 -0.2(8) . . . . ?
C68 C73 C74 C75 -74.1(5) . . . . ?
C68 C73 C76 C77 -172.1(4) . . . . ?
C69 C68 C73 C74 93.9(5) . . . . ?
C69 C68 C73 C76 -38.7(6) . . . . ?
C69 C70 C71 C72 1.5(8) . . . . ?
C70 C71 C72 C67 -2.4(7) . . . . ?
C70 C71 C72 C78 174.1(5) . . . . ?
C71 C72 C78 C79 96.3(6) . . . . ?
C71 C72 C78 C81 -33.1(7) . . . . ?
C72 C67 C68 C69 -0.9(6) . . . . ?
C72 C67 C68 C73 -175.0(4) . . . . ?
C72 C78 C79 C80 -60.5(6) . . . . ?
C72 C78 C81 C82 -164.0(6) . . . . ?
C73 C68 C69 C70 174.0(5) . . . . ?
C74 C73 C76 C77 56.3(7) . . . . ?
C76 C73 C74 C75 58.2(7) . . . . ?
C79 C78 C81 C82 68.2(7) . . . . ?
C81 C78 C79 C80 69.3(7) . . . . ?

_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_3_CCDC7
_database_code_depnum_ccdc_archive 'CCDC 2345769'
loop_
_audit_author_name
_audit_author_address
'Yi Wang'
;Peking University
China
;
_audit_update_record             
;
2024-04-04 deposited with the CCDC.	2024-05-13 downloaded from the CCDC.
;
_audit_creation_date             2023-03-26
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C80 H120 N4 Y2'
_chemical_formula_sum            'C80 H120 N4 Y2'
_chemical_formula_weight         1315.61
_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'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   28.8724(5)
_cell_length_b                   21.9655(2)
_cell_length_c                   25.9782(4)
_cell_angle_alpha                90
_cell_angle_beta                 116.683(2)
_cell_angle_gamma                90
_cell_volume                     14720.7(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    179.99(10)
_cell_measurement_reflns_used    96428
_cell_measurement_theta_min      2.0840
_cell_measurement_theta_max      29.2590
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.613
_exptl_absorpt_correction_T_min  0.66391
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.22a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.187
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5648
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0697
_diffrn_reflns_av_unetI/netI     0.0949
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.927
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            189297
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.927
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.550
_diffrn_reflns_theta_min         2.015
_diffrn_ambient_temperature      179.99(10)
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.927
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                21582
_reflns_number_total             38188
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.991
_refine_diff_density_min         -1.232
_refine_diff_density_rms         0.099
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1588
_refine_ls_number_reflns         38188
_refine_ls_number_restraints     76
_refine_ls_R_factor_all          0.1634
_refine_ls_R_factor_gt           0.0833
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0440P)²+61.3981P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1572
_refine_ls_wR_factor_ref         0.1870
_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
 C13-C12 \\sim C15-C12
 with sigma of 0.02
 C14-C13 \\sim C16-C15
 with sigma of 0.02
3. Rigid bond restraints
 C29, C30
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C57, C58
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
4. Uiso/Uaniso restraints and constraints
C28 \\sim C29 \\sim C30 \\sim C31 \\sim C32: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
C12 \\sim C13 \\sim C14 \\sim C15 \\sim C16: within 2A with sigma of 0.001 and
sigma for terminal atoms of 0.002 within 2A
C56 \\sim C55 \\sim C54 \\sim C57 \\sim C58: within 2A with sigma of 0.001 and
sigma for terminal atoms of 0.002 within 2A
5.a Riding coordinates:
 C1(H1A,H1B,H1C)
5.b Ternary CH refined with riding coordinates:
 C12(H12), C17(H17), C28(H28), C33(H33), C49(H49), C54(H54), C65(H65),
 C70(H70), C92(H92), C97(H97), C108(H108), C113(H113), C129(H129), C134(H134),
 C145(H145), C150(H150)
5.c Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C15(H15A,H15B), C18(H18A,H18B), C20(H20A,H20B), C29(H29A,
 H29B), C31(H31A,H31B), C34(H34A,H34B), C36(H36A,H36B), C50(H50A,H50B),
 C52(H52A,H52B), C55(H55A,H55B), C57(H57A,H57B), C66(H66A,H66B), C68(H68A,H68B),
  C71(H71A,H71B), C73(H73A,H73B), C93(H93A,H93B), C95(H95A,H95B), C98(H98A,
 H98B), C100(H10A,H10B), C109(H10F,H10G), C111(H11D,H11E), C114(H11I,H11J),
 C116(H11N,H11O), C130(H13C,H13D), C132(H13H,H13I), C135(H13M,H13N), C137(H13R,
 H13S), C146(H14D,H14E), C148(H14I,H14J), C151(H15C,H15D), C153(H15H,H15I)
5.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C8(H8), C9(H9), C10(H10), C24(H24), C25(H25), C26(H26), C40(H40),
 C45(H45), C46(H46), C47(H47), C61(H61), C62(H62), C63(H63), C75(H75), C76(H76),
  C77(H77), C78(H78), C79(H79), C80(H80), C83(H83), C88(H88), C89(H89),
 C90(H90), C104(H104), C105(H105), C106(H106), C120(H120), C125(H125),
 C126(H126), C127(H127), C141(H141), C142(H142), C143(H143), C155(H155),
 C156(H156), C157(H157), C158(H158), C159(H159), C160(H160)
5.e Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C14(H14A,H14B,H14C), C16(H16A,H16B,H16C), C19(H19A,H19B,
 H19C), C21(H21A,H21B,H21C), C30(H30A,H30B,H30C), C32(H32A,H32B,H32C), C35(H35A,
 H35B,H35C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C42(H42A,H42B,H42C),
 C51(H51A,H51B,H51C), C53(H53A,H53B,H53C), C56(H56A,H56B,H56C), C58(H58A,H58B,
 H58C), C67(H67A,H67B,H67C), C69(H69A,H69B,H69C), C72(H72A,H72B,H72C), C74(H74A,
 H74B,H74C), C81(H81A,H81B,H81C), C85(H85A,H85B,H85C), C94(H94A,H94B,H94C),
 C96(H96A,H96B,H96C), C99(H99A,H99B,H99C), C101(H10C,H10D,H10E), C110(H11A,H11B,
 H11C), C112(H11F,H11G,H11H), C115(H11K,H11L,H11M), C117(H11P,H11Q,H11R),
 C118(H11S,H11T,H11U), C122(H12A,H12B,H12C), C131(H13E,H13F,H13G), C133(H13J,
 H13K,H13L), C136(H13O,H13P,H13Q), C138(H13T,H13U,H13V), C147(H14F,H14G,H14H),
 C149(H14K,H14L,H14M), C152(H15E,H15F,H15G), C154(H15J,H15K,H15L)
;
_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
Y1 Y 0.11792(2) 0.74375(2) 0.10877(2) 0.02764(11) Uani 1 1 d . . . . .
Y2 Y 0.26546(2) 0.74429(2) 0.13526(2) 0.02561(10) Uani 1 1 d . . . . .
N1 N 0.03407(15) 0.75148(19) 0.02883(16) 0.0345(9) Uani 1 1 d . . . . .
N2 N 0.06108(14) 0.73574(17) 0.15100(16) 0.0271(8) Uani 1 1 d . . . . .
N3 N 0.33451(14) 0.67754(16) 0.14551(15) 0.0223(8) Uani 1 1 d . . . . .
N4 N 0.33493(14) 0.80993(16) 0.14719(15) 0.0245(8) Uani 1 1 d . . . . .
C1 C -0.0612(2) 0.7539(3) -0.0329(2) 0.0522(15) Uani 1 1 d . . . . .
H1A H -0.051324 0.769035 -0.061213 0.078 Uiso 1 1 d R U . . .
H1B H -0.085734 0.781235 -0.029743 0.078 Uiso 1 1 d R U . . .
H1C H -0.076564 0.714365 -0.044203 0.078 Uiso 1 1 d R U . . .
C2 C -0.01316(18) 0.7493(2) 0.0254(2) 0.0357(11) Uani 1 1 d . . . . .
C3 C -0.02409(18) 0.7434(2) 0.0726(2) 0.0386(12) Uani 1 1 d . . . . .
H3 H -0.059894 0.743198 0.063349 0.046 Uiso 1 1 calc R U . . .
C4 C 0.00981(17) 0.7377(2) 0.1315(2) 0.0316(11) Uani 1 1 d . . . . .
C5 C -0.0142(2) 0.7346(3) 0.1721(2) 0.0456(14) Uani 1 1 d . . . . .
H5A H -0.001733 0.698179 0.196226 0.068 Uiso 1 1 calc R U . . .
H5B H -0.052043 0.732609 0.149871 0.068 Uiso 1 1 calc R U . . .
H5C H -0.004637 0.770926 0.196533 0.068 Uiso 1 1 calc R U . . .
C6 C 0.03920(18) 0.7568(3) -0.0237(2) 0.0393(12) Uani 1 1 d . . . . .
C7 C 0.0402(2) 0.7038(3) -0.0532(3) 0.0521(16) Uani 1 1 d . . . . .
C8 C 0.0475(2) 0.7102(4) -0.1030(3) 0.0642(19) Uani 1 1 d . . . . .
H8 H 0.047857 0.674978 -0.124058 0.077 Uiso 1 1 calc R U . . .
C9 C 0.0541(3) 0.7655(4) -0.1212(3) 0.069(2) Uani 1 1 d . . . . .
H9 H 0.058392 0.768634 -0.155268 0.082 Uiso 1 1 calc R U . . .
C10 C 0.0547(3) 0.8169(3) -0.0916(3) 0.0647(19) Uani 1 1 d . . . . .
H10 H 0.059784 0.855220 -0.105264 0.078 Uiso 1 1 calc R U . . .
C11 C 0.0479(2) 0.8146(3) -0.0416(2) 0.0501(15) Uani 1 1 d . . . . .
C12 C 0.0329(3) 0.6415(4) -0.0333(4) 0.1070(15) Uani 1 1 d D U . . .
H12 H 0.029841 0.643999 0.003508 0.128 Uiso 1 1 calc R U . . .
C13 C -0.0229(4) 0.6155(4) -0.0881(4) 0.1105(16) Uani 1 1 d D U . . .
H13A H -0.044490 0.650673 -0.109330 0.133 Uiso 1 1 calc R U . . .
H13B H -0.014375 0.592025 -0.115289 0.133 Uiso 1 1 calc R U . . .
C14 C -0.0504(4) 0.5799(4) -0.0696(5) 0.122(2) Uani 1 1 d D U . . .
H14A H -0.043468 0.537019 -0.073983 0.183 Uiso 1 1 calc R U . . .
H14B H -0.087448 0.588237 -0.092466 0.183 Uiso 1 1 calc R U . . .
H14C H -0.040231 0.588563 -0.028948 0.183 Uiso 1 1 calc R U . . .
C15 C 0.0798(4) 0.5980(4) -0.0267(4) 0.1059(16) Uani 1 1 d D U . . .
H15A H 0.075825 0.588944 -0.065842 0.127 Uiso 1 1 calc R U . . .
H15B H 0.112460 0.621085 -0.006314 0.127 Uiso 1 1 calc R U . . .
C16 C 0.0855(4) 0.5410(4) 0.0028(4) 0.1068(18) Uani 1 1 d D U . . .
H16A H 0.057994 0.513007 -0.021712 0.160 Uiso 1 1 calc R U . . .
H16B H 0.082949 0.547989 0.038762 0.160 Uiso 1 1 calc R U . . .
H16C H 0.119349 0.523255 0.011642 0.160 Uiso 1 1 calc R U . . .
C17 C 0.0531(2) 0.8735(3) -0.0057(3) 0.0540(16) Uani 1 1 d . . . . .
H17 H 0.066774 0.860714 0.035497 0.065 Uiso 1 1 calc R U . . .
C18 C 0.0008(3) 0.9007(4) -0.0228(3) 0.077(2) Uani 1 1 d . . . . .
H18A H -0.019296 0.872272 -0.011132 0.092 Uiso 1 1 calc R U . . .
H18B H 0.005542 0.938694 -0.000477 0.092 Uiso 1 1 calc R U . . .
C19 C -0.0309(3) 0.9154(4) -0.0850(3) 0.098(3) Uani 1 1 d . . . . .
H19A H -0.041865 0.877565 -0.107195 0.147 Uiso 1 1 calc R U . . .
H19B H -0.010178 0.939591 -0.098748 0.147 Uiso 1 1 calc R U . . .
H19C H -0.061543 0.938733 -0.089848 0.147 Uiso 1 1 calc R U . . .
C20 C 0.0919(2) 0.9202(3) -0.0087(3) 0.0583(17) Uani 1 1 d . . . . .
H20A H 0.121407 0.898039 -0.009432 0.070 Uiso 1 1 calc R U . . .
H20B H 0.074556 0.943474 -0.045057 0.070 Uiso 1 1 calc R U . . .
C21 C 0.1117(3) 0.9631(4) 0.0400(4) 0.091(3) Uani 1 1 d . . . . .
H21A H 0.136371 0.991110 0.036101 0.137 Uiso 1 1 calc R U . . .
H21B H 0.129245 0.940420 0.076223 0.137 Uiso 1 1 calc R U . . .
H21C H 0.082832 0.986316 0.040230 0.137 Uiso 1 1 calc R U . . .
C22 C 0.09484(18) 0.7273(2) 0.2112(2) 0.0341(11) Uani 1 1 d . . . . .
C23 C 0.1180(2) 0.7786(3) 0.2453(2) 0.0498(15) Uani 1 1 d . . . . .
C24 C 0.1580(3) 0.7674(4) 0.3012(3) 0.0645(19) Uani 1 1 d . . . . .
H24 H 0.175597 0.800892 0.325227 0.077 Uiso 1 1 calc R U . . .
C25 C 0.1719(3) 0.7094(4) 0.3214(3) 0.071(2) Uani 1 1 d . . . . .
H25 H 0.199331 0.703388 0.358953 0.085 Uiso 1 1 calc R U . . .
C26 C 0.1474(3) 0.6605(4) 0.2890(3) 0.0641(19) Uani 1 1 d . . . . .
H26 H 0.157468 0.620815 0.304435 0.077 Uiso 1 1 calc R U . . .
C27 C 0.1078(2) 0.6674(3) 0.2333(2) 0.0436(14) Uani 1 1 d . . . . .
C28 C 0.0978(3) 0.8436(3) 0.2237(3) 0.085(2) Uani 1 1 d . U . . .
H28 H 0.072496 0.844478 0.181906 0.102 Uiso 1 1 calc R U . . .
C29 C 0.0721(3) 0.8704(4) 0.2667(5) 0.107(3) Uani 1 1 d . U . . .
H29A H 0.046629 0.840576 0.267240 0.128 Uiso 1 1 calc R U . . .
H29B H 0.100052 0.874468 0.306499 0.128 Uiso 1 1 calc R U . . .
C30 C 0.0479(5) 0.9263(5) 0.2483(6) 0.152(4) Uani 1 1 d . U . . .
H30A H 0.024799 0.924621 0.206892 0.228 Uiso 1 1 calc R U . . .
H30B H 0.074121 0.957927 0.256063 0.228 Uiso 1 1 calc R U . . .
H30C H 0.027637 0.935803 0.269116 0.228 Uiso 1 1 calc R U . . .
C31 C 0.1493(4) 0.8836(3) 0.2379(4) 0.087(2) Uani 1 1 d . U . . .
H31A H 0.164526 0.896767 0.278706 0.105 Uiso 1 1 calc R U . . .
H31B H 0.175140 0.857616 0.233199 0.105 Uiso 1 1 calc R U . . .
C32 C 0.1399(5) 0.9350(5) 0.2030(5) 0.137(4) Uani 1 1 d . U . . .
H32A H 0.113768 0.925302 0.163793 0.205 Uiso 1 1 calc R U . . .
H32B H 0.172079 0.947650 0.202104 0.205 Uiso 1 1 calc R U . . .
H32C H 0.127162 0.968206 0.218458 0.205 Uiso 1 1 calc R U . . .
C33 C 0.0778(3) 0.6115(3) 0.1980(3) 0.0574(17) Uani 1 1 d . . . . .
H33 H 0.042368 0.626657 0.171331 0.069 Uiso 1 1 calc R U . . .
C34 C 0.0695(3) 0.5603(3) 0.2335(3) 0.073(2) Uani 1 1 d . . . . .
H34A H 0.050704 0.526367 0.207384 0.087 Uiso 1 1 calc R U . . .
H34B H 0.103767 0.544655 0.261632 0.087 Uiso 1 1 calc R U . . .
C35 C 0.0404(3) 0.5795(4) 0.2648(4) 0.091(3) Uani 1 1 d . . . . .
H35A H 0.006516 0.595340 0.237396 0.137 Uiso 1 1 calc R U . . .
H35B H 0.059759 0.611413 0.292511 0.137 Uiso 1 1 calc R U . . .
H35C H 0.035577 0.544572 0.285357 0.137 Uiso 1 1 calc R U . . .
C36 C 0.1005(3) 0.5861(3) 0.1593(3) 0.0661(19) Uani 1 1 d . . . . .
H36A H 0.074371 0.558753 0.130587 0.079 Uiso 1 1 calc R U . . .
H36B H 0.105697 0.620530 0.137836 0.079 Uiso 1 1 calc R U . . .
C37 C 0.1503(3) 0.5520(3) 0.1880(4) 0.080(2) Uani 1 1 d . . . . .
H37A H 0.164974 0.546495 0.160899 0.120 Uiso 1 1 calc R U . . .
H37B H 0.143923 0.512115 0.200521 0.120 Uiso 1 1 calc R U . . .
H37C H 0.174685 0.575019 0.221604 0.120 Uiso 1 1 calc R U . . .
C38 C 0.41734(19) 0.6331(2) 0.1570(2) 0.0360(12) Uani 1 1 d . . . . .
H38A H 0.440409 0.625253 0.197757 0.054 Uiso 1 1 calc R U . . .
H38B H 0.438097 0.642402 0.136775 0.054 Uiso 1 1 calc R U . . .
H38C H 0.396080 0.596934 0.139804 0.054 Uiso 1 1 calc R U . . .
C39 C 0.38236(17) 0.6868(2) 0.15189(19) 0.0254(10) Uani 1 1 d . . . . .
C40 C 0.40398(17) 0.7440(2) 0.15495(18) 0.0272(10) Uani 1 1 d . . . . .
H40 H 0.438433 0.744011 0.159219 0.033 Uiso 1 1 calc R U . . .
C41 C 0.38265(17) 0.8015(2) 0.15268(19) 0.0266(10) Uani 1 1 d . . . . .
C42 C 0.4166(2) 0.8555(2) 0.1564(2) 0.0393(13) Uani 1 1 d . . . . .
H42A H 0.406418 0.871864 0.117741 0.059 Uiso 1 1 calc R U . . .
H42B H 0.452953 0.842567 0.173304 0.059 Uiso 1 1 calc R U . . .
H42C H 0.412470 0.887082 0.180704 0.059 Uiso 1 1 calc R U . . .
C43 C 0.31699(17) 0.6162(2) 0.1445(2) 0.0264(10) Uani 1 1 d . . . . .
C44 C 0.28382(19) 0.5898(2) 0.0914(2) 0.0311(11) Uani 1 1 d . . . . .
C45 C 0.2653(2) 0.5312(2) 0.0922(3) 0.0461(14) Uani 1 1 d . . . . .
H45 H 0.242936 0.512234 0.056887 0.055 Uiso 1 1 calc R U . . .
C46 C 0.2787(3) 0.5005(3) 0.1428(3) 0.0542(17) Uani 1 1 d . . . . .
H46 H 0.265599 0.460688 0.142202 0.065 Uiso 1 1 calc R U . . .
C47 C 0.3106(2) 0.5269(2) 0.1940(3) 0.0474(15) Uani 1 1 d . . . . .
H47 H 0.319466 0.504876 0.228664 0.057 Uiso 1 1 calc R U . . .
C48 C 0.33063(19) 0.5851(2) 0.1970(2) 0.0330(11) Uani 1 1 d . . . . .
C49 C 0.26983(19) 0.6242(2) 0.0353(2) 0.0346(11) Uani 1 1 d . . . . .
H49 H 0.267796 0.668292 0.043745 0.042 Uiso 1 1 calc R U . . .
C50 C 0.2162(2) 0.6061(3) -0.0114(2) 0.0546(16) Uani 1 1 d . . . . .
H50A H 0.217731 0.563477 -0.023050 0.066 Uiso 1 1 calc R U . . .
H50B H 0.191277 0.607529 0.005059 0.066 Uiso 1 1 calc R U . . .
C51 C 0.1962(3) 0.6460(4) -0.0646(3) 0.079(2) Uani 1 1 d . . . . .
H51A H 0.160129 0.635142 -0.090191 0.119 Uiso 1 1 calc R U . . .
H51B H 0.217475 0.639926 -0.084714 0.119 Uiso 1 1 calc R U . . .
H51C H 0.197888 0.688790 -0.053143 0.119 Uiso 1 1 calc R U . . .
C52 C 0.3114(2) 0.6187(2) 0.0134(2) 0.0433(13) Uani 1 1 d . . . . .
H52A H 0.343258 0.601224 0.044569 0.052 Uiso 1 1 calc R U . . .
H52B H 0.298761 0.589746 -0.019295 0.052 Uiso 1 1 calc R U . . .
C53 C 0.3252(3) 0.6787(3) -0.0061(3) 0.0607(17) Uani 1 1 d . . . . .
H53A H 0.293830 0.696788 -0.036549 0.091 Uiso 1 1 calc R U . . .
H53B H 0.350476 0.671085 -0.020855 0.091 Uiso 1 1 calc R U . . .
H53C H 0.340116 0.706765 0.026689 0.091 Uiso 1 1 calc R U . . .
C54 C 0.3652(2) 0.6139(3) 0.2548(3) 0.0571(9) Uani 1 1 d . U . . .
H54 H 0.388225 0.643107 0.247540 0.069 Uiso 1 1 calc R U . . .
C55 C 0.3338(2) 0.6522(3) 0.2776(3) 0.0560(9) Uani 1 1 d . U . . .
H55A H 0.358371 0.674991 0.311933 0.067 Uiso 1 1 calc R U . . .
H55B H 0.313214 0.682402 0.247855 0.067 Uiso 1 1 calc R U . . .
C56 C 0.2974(2) 0.6167(3) 0.2940(3) 0.0554(12) Uani 1 1 d . U . . .
H56A H 0.275319 0.590341 0.261834 0.083 Uiso 1 1 calc R U . . .
H56B H 0.275695 0.645073 0.302680 0.083 Uiso 1 1 calc R U . . .
H56C H 0.317649 0.591654 0.327979 0.083 Uiso 1 1 calc R U . . .
C57 C 0.4017(2) 0.5692(3) 0.3017(3) 0.0623(10) Uani 1 1 d . U . . .
H57A H 0.416605 0.590366 0.339290 0.075 Uiso 1 1 calc R U . . .
H57B H 0.380761 0.534682 0.304234 0.075 Uiso 1 1 calc R U . . .
C58 C 0.4436(3) 0.5451(3) 0.2921(3) 0.0713(12) Uani 1 1 d . U . . .
H58A H 0.429514 0.519844 0.257264 0.107 Uiso 1 1 calc R U . . .
H58B H 0.466300 0.520285 0.325225 0.107 Uiso 1 1 calc R U . . .
H58C H 0.463595 0.578761 0.287227 0.107 Uiso 1 1 calc R U . . .
C59 C 0.31494(18) 0.8706(2) 0.1404(2) 0.0273(10) Uani 1 1 d . . . . .
C60 C 0.31102(18) 0.8991(2) 0.1868(2) 0.0299(11) Uani 1 1 d . . . . .
C61 C 0.2879(2) 0.9563(2) 0.1775(2) 0.0392(12) Uani 1 1 d . . . . .
H61 H 0.284841 0.976270 0.208288 0.047 Uiso 1 1 calc R U . . .
C62 C 0.2693(2) 0.9844(2) 0.1248(2) 0.0449(14) Uani 1 1 d . . . . .
H62 H 0.253382 1.023289 0.119413 0.054 Uiso 1 1 calc R U . . .
C63 C 0.2736(2) 0.9563(2) 0.0795(2) 0.0420(13) Uani 1 1 d . . . . .
H63 H 0.261256 0.976538 0.043485 0.050 Uiso 1 1 calc R U . . .
C64 C 0.29576(19) 0.8989(2) 0.0859(2) 0.0300(11) Uani 1 1 d . . . . .
C65 C 0.33167(19) 0.8684(2) 0.2459(2) 0.0341(11) Uani 1 1 d . . . . .
H65 H 0.326626 0.823623 0.238364 0.041 Uiso 1 1 calc R U . . .
C66 C 0.3019(2) 0.8852(3) 0.2795(2) 0.0464(14) Uani 1 1 d . . . . .
H66A H 0.264338 0.884945 0.252906 0.056 Uiso 1 1 calc R U . . .
H66B H 0.311402 0.927184 0.294416 0.056 Uiso 1 1 calc R U . . .
C67 C 0.3118(3) 0.8429(3) 0.3298(3) 0.068(2) Uani 1 1 d . . . . .
H67A H 0.304538 0.800812 0.315969 0.102 Uiso 1 1 calc R U . . .
H67B H 0.289136 0.854268 0.347244 0.102 Uiso 1 1 calc R U . . .
H67C H 0.348089 0.846370 0.358695 0.102 Uiso 1 1 calc R U . . .
C68 C 0.3905(2) 0.8783(3) 0.2815(2) 0.0493(15) Uani 1 1 d . . . . .
H68A H 0.402349 0.856125 0.318369 0.059 Uiso 1 1 calc R U . . .
H68B H 0.408359 0.860167 0.260280 0.059 Uiso 1 1 calc R U . . .
C69 C 0.4071(3) 0.9438(3) 0.2944(3) 0.080(2) Uani 1 1 d . . . . .
H69A H 0.398138 0.965679 0.258266 0.120 Uiso 1 1 calc R U . . .
H69B H 0.444608 0.945787 0.318641 0.120 Uiso 1 1 calc R U . . .
H69C H 0.389193 0.962675 0.314708 0.120 Uiso 1 1 calc R U . . .
C70 C 0.2999(2) 0.8672(2) 0.0354(2) 0.0327(11) Uani 1 1 d . . . . .
H70 H 0.329003 0.837307 0.052906 0.039 Uiso 1 1 calc R U . . .
C71 C 0.2515(2) 0.8301(2) -0.0017(2) 0.0366(12) Uani 1 1 d . . . . .
H71A H 0.259191 0.804306 -0.028168 0.044 Uiso 1 1 calc R U . . .
H71B H 0.244056 0.802508 0.023830 0.044 Uiso 1 1 calc R U . . .
C72 C 0.2031(2) 0.8666(3) -0.0372(2) 0.0454(14) Uani 1 1 d . . . . .
H72A H 0.207465 0.888547 -0.067577 0.068 Uiso 1 1 calc R U . . .
H72B H 0.197125 0.895883 -0.012314 0.068 Uiso 1 1 calc R U . . .
H72C H 0.173282 0.839113 -0.054712 0.068 Uiso 1 1 calc R U . . .
C73 C 0.3149(2) 0.9111(2) -0.0003(2) 0.0398(12) Uani 1 1 d . . . . .
H73A H 0.286449 0.940711 -0.019657 0.048 Uiso 1 1 calc R U . . .
H73B H 0.346148 0.934148 0.025823 0.048 Uiso 1 1 calc R U . . .
C74 C 0.3258(2) 0.8792(3) -0.0453(3) 0.0556(16) Uani 1 1 d . . . . .
H74A H 0.293741 0.861063 -0.074500 0.083 Uiso 1 1 calc R U . . .
H74B H 0.351668 0.847143 -0.026955 0.083 Uiso 1 1 calc R U . . .
H74C H 0.339128 0.908703 -0.063717 0.083 Uiso 1 1 calc R U . . .
C75 C 0.18423(18) 0.6814(2) 0.1032(2) 0.0361(12) Uani 1 1 d . . . . .
H75 H 0.176139 0.640558 0.090137 0.043 Uiso 1 1 calc R U . . .
C76 C 0.17734(19) 0.7305(3) 0.0623(2) 0.0390(13) Uani 1 1 d . . . . .
H76 H 0.170954 0.721161 0.023998 0.047 Uiso 1 1 calc R U . . .
C77 C 0.18024(18) 0.7928(2) 0.0803(2) 0.0353(12) Uani 1 1 d . . . . .
H77 H 0.172983 0.824633 0.053037 0.042 Uiso 1 1 calc R U . . .
C78 C 0.19421(19) 0.8073(2) 0.1399(2) 0.0404(13) Uani 1 1 d . . . . .
H78 H 0.192285 0.848027 0.151023 0.049 Uiso 1 1 calc R U . . .
C79 C 0.21131(17) 0.7585(3) 0.1829(2) 0.0370(12) Uani 1 1 d . . . . .
H79 H 0.227308 0.767873 0.222882 0.044 Uiso 1 1 calc R U . . .
C80 C 0.20346(18) 0.6956(2) 0.1636(2) 0.0340(12) Uani 1 1 d . . . . .
H80 H 0.211013 0.663593 0.190829 0.041 Uiso 1 1 calc R U . . .
Y3 Y 0.61777(2) 0.74048(2) 0.50288(2) 0.02562(10) Uani 1 1 d . . . . .
Y4 Y 0.76440(2) 0.74550(2) 0.62590(2) 0.02447(10) Uani 1 1 d . . . . .
N5 N 0.56553(14) 0.73909(16) 0.40170(15) 0.0248(8) Uani 1 1 d . . . . .
N6 N 0.53076(14) 0.73485(15) 0.49022(15) 0.0224(8) Uani 1 1 d . . . . .
N7 N 0.83647(14) 0.68095(15) 0.68108(15) 0.0217(8) Uani 1 1 d . . . . .
N8 N 0.83099(14) 0.81354(16) 0.68418(15) 0.0224(8) Uani 1 1 d . . . . .
C81 C 0.4945(2) 0.7350(2) 0.3024(2) 0.0395(12) Uani 1 1 d . . . . .
H81A H 0.522192 0.746859 0.292345 0.059 Uiso 1 1 calc R U . . .
H81B H 0.465492 0.763500 0.284701 0.059 Uiso 1 1 calc R U . . .
H81C H 0.482710 0.693765 0.288207 0.059 Uiso 1 1 calc R U . . .
C82 C 0.51495(18) 0.7364(2) 0.36702(19) 0.0289(10) Uani 1 1 d . . . . .
C83 C 0.47769(18) 0.7338(2) 0.3876(2) 0.0318(11) Uani 1 1 d . . . . .
H83 H 0.442721 0.731915 0.358794 0.038 Uiso 1 1 calc R U . . .
C84 C 0.48457(17) 0.73352(19) 0.44460(19) 0.0253(9) Uani 1 1 d . . . . .
C85 C 0.43539(19) 0.7317(2) 0.4516(2) 0.0397(12) Uani 1 1 d . . . . .
H85A H 0.443298 0.717136 0.490287 0.060 Uiso 1 1 calc R U . . .
H85B H 0.410438 0.704187 0.422797 0.060 Uiso 1 1 calc R U . . .
H85C H 0.420536 0.772731 0.446151 0.060 Uiso 1 1 calc R U . . .
C86 C 0.60289(18) 0.7414(2) 0.37927(18) 0.0269(10) Uani 1 1 d . . . . .
C87 C 0.6208(2) 0.6872(2) 0.3649(2) 0.0385(13) Uani 1 1 d . . . . .
C88 C 0.6642(3) 0.6910(3) 0.3549(3) 0.0522(16) Uani 1 1 d . . . . .
H88 H 0.677757 0.654927 0.346643 0.063 Uiso 1 1 calc R U . . .
C89 C 0.6874(3) 0.7453(3) 0.3566(3) 0.0578(17) Uani 1 1 d . . . . .
H89 H 0.717287 0.746544 0.350160 0.069 Uiso 1 1 calc R U . . .
C90 C 0.6684(2) 0.7985(3) 0.3677(2) 0.0451(14) Uani 1 1 d . . . . .
H90 H 0.684455 0.836089 0.367101 0.054 Uiso 1 1 calc R U . . .
C91 C 0.62612(19) 0.7981(2) 0.3796(2) 0.0311(11) Uani 1 1 d . . . . .
C92 C 0.5944(2) 0.6268(2) 0.3621(2) 0.0440(14) Uani 1 1 d . . . . .
H92 H 0.557698 0.635648 0.353446 0.053 Uiso 1 1 calc R U . . .
C93 C 0.5933(3) 0.5841(3) 0.3155(3) 0.070(2) Uani 1 1 d . . . . .
H93A H 0.629373 0.572459 0.325002 0.083 Uiso 1 1 calc R U . . .
H93B H 0.574578 0.546614 0.316106 0.083 Uiso 1 1 calc R U . . .
C94 C 0.5690(3) 0.6091(4) 0.2573(3) 0.085(2) Uani 1 1 d . . . . .
H94A H 0.571724 0.579518 0.230511 0.128 Uiso 1 1 calc R U . . .
H94B H 0.586674 0.646844 0.256245 0.128 Uiso 1 1 calc R U . . .
H94C H 0.532439 0.617635 0.246036 0.128 Uiso 1 1 calc R U . . .
C95 C 0.6201(3) 0.5931(3) 0.4213(3) 0.076(2) Uani 1 1 d . . . . .
H95A H 0.653280 0.575062 0.426320 0.091 Uiso 1 1 calc R U . . .
H95B H 0.628118 0.623271 0.452489 0.091 Uiso 1 1 calc R U . . .
C96 C 0.5888(4) 0.5465(4) 0.4272(4) 0.118(4) Uani 1 1 d . . . . .
H96A H 0.582846 0.514767 0.398337 0.178 Uiso 1 1 calc R U . . .
H96B H 0.555548 0.563673 0.421456 0.178 Uiso 1 1 calc R U . . .
H96C H 0.606535 0.528747 0.465854 0.178 Uiso 1 1 calc R U . . .
C97 C 0.6050(2) 0.8569(2) 0.3913(2) 0.0353(12) Uani 1 1 d . . . . .
H97 H 0.592391 0.846521 0.420350 0.042 Uiso 1 1 calc R U . . .
C98 C 0.5580(2) 0.8805(3) 0.3388(3) 0.0575(17) Uani 1 1 d . . . . .
H98A H 0.529134 0.851282 0.328956 0.069 Uiso 1 1 calc R U . . .
H98B H 0.547120 0.919619 0.348993 0.069 Uiso 1 1 calc R U . . .
C99 C 0.5664(3) 0.8904(4) 0.2859(3) 0.085(2) Uani 1 1 d . . . . .
H99A H 0.535156 0.908249 0.255069 0.128 Uiso 1 1 calc R U . . .
H99B H 0.573794 0.851274 0.272963 0.128 Uiso 1 1 calc R U . . .
H99C H 0.595787 0.918038 0.295390 0.128 Uiso 1 1 calc R U . . .
C100 C 0.6465(2) 0.9054(2) 0.4194(3) 0.0488(15) Uani 1 1 d . . . . .
H10A H 0.678249 0.885740 0.448731 0.059 Uiso 1 1 calc R U . . .
H10B H 0.655115 0.923073 0.389649 0.059 Uiso 1 1 calc R U . . .
C101 C 0.6310(3) 0.9565(3) 0.4477(3) 0.075(2) Uani 1 1 d . . . . .
H10C H 0.599868 0.976601 0.418959 0.112 Uiso 1 1 calc R U . . .
H10D H 0.659350 0.986096 0.464182 0.112 Uiso 1 1 calc R U . . .
H10E H 0.623913 0.939724 0.478420 0.112 Uiso 1 1 calc R U . . .
C102 C 0.53341(16) 0.7388(2) 0.54696(18) 0.0249(9) Uani 1 1 d . . . . .
C103 C 0.54768(17) 0.6872(2) 0.5824(2) 0.0267(10) Uani 1 1 d . . . . .
C104 C 0.55431(19) 0.6932(2) 0.6387(2) 0.0335(11) Uani 1 1 d . . . . .
H104 H 0.563825 0.658636 0.663360 0.040 Uiso 1 1 calc R U . . .
C105 C 0.5472(2) 0.7487(3) 0.6592(2) 0.0404(12) Uani 1 1 d . . . . .
H105 H 0.552148 0.752093 0.697784 0.049 Uiso 1 1 calc R U . . .
C106 C 0.5331(2) 0.7989(2) 0.6240(2) 0.0372(12) Uani 1 1 d . . . . .
H106 H 0.528401 0.836777 0.638711 0.045 Uiso 1 1 calc R U . . .
C107 C 0.52540(17) 0.7954(2) 0.5672(2) 0.0286(10) Uani 1 1 d . . . . .
C108 C 0.55513(18) 0.6257(2) 0.5598(2) 0.0290(10) Uani 1 1 d . . . . .
H108 H 0.571928 0.634425 0.534297 0.035 Uiso 1 1 calc R U . . .
C109 C 0.5034(2) 0.5945(2) 0.5218(2) 0.0401(13) Uani 1 1 d . . . . .
H10F H 0.484552 0.619344 0.486688 0.048 Uiso 1 1 calc R U . . .
H10G H 0.510660 0.554388 0.509515 0.048 Uiso 1 1 calc R U . . .
C110 C 0.4691(2) 0.5852(3) 0.5508(3) 0.0632(18) Uani 1 1 d . . . . .
H11A H 0.436876 0.565164 0.523962 0.095 Uiso 1 1 calc R U . . .
H11B H 0.460950 0.624683 0.562259 0.095 Uiso 1 1 calc R U . . .
H11C H 0.486987 0.559561 0.584974 0.095 Uiso 1 1 calc R U . . .
C111 C 0.59237(19) 0.5836(2) 0.6076(2) 0.0347(11) Uani 1 1 d . . . . .
H11D H 0.621933 0.607992 0.635200 0.042 Uiso 1 1 calc R U . . .
H11E H 0.574096 0.566588 0.628764 0.042 Uiso 1 1 calc R U . . .
C112 C 0.6132(2) 0.5314(2) 0.5858(3) 0.0485(15) Uani 1 1 d . . . . .
H11F H 0.628827 0.547633 0.562038 0.073 Uiso 1 1 calc R U . . .
H11G H 0.584711 0.503882 0.562541 0.073 Uiso 1 1 calc R U . . .
H11H H 0.639409 0.509143 0.618558 0.073 Uiso 1 1 calc R U . . .
C113 C 0.50884(19) 0.8514(2) 0.5279(2) 0.0329(11) Uani 1 1 d . . . . .
H113 H 0.492473 0.835552 0.487459 0.039 Uiso 1 1 calc R U . . .
C114 C 0.4668(2) 0.8882(3) 0.5348(3) 0.0463(14) Uani 1 1 d . . . . .
H11I H 0.441659 0.859827 0.538126 0.056 Uiso 1 1 calc R U . . .
H11J H 0.483064 0.912142 0.570890 0.056 Uiso 1 1 calc R U . . .
C115 C 0.4381(2) 0.9311(3) 0.4848(3) 0.0616(18) Uani 1 1 d . . . . .
H11K H 0.423699 0.908038 0.448693 0.092 Uiso 1 1 calc R U . . .
H11L H 0.462105 0.962055 0.483806 0.092 Uiso 1 1 calc R U . . .
H11M H 0.409895 0.950951 0.489663 0.092 Uiso 1 1 calc R U . . .
C116 C 0.5551(2) 0.8900(2) 0.5340(3) 0.0437(14) Uani 1 1 d . . . . .
H11N H 0.579304 0.863419 0.526794 0.052 Uiso 1 1 calc R U . . .
H11O H 0.542389 0.921370 0.503368 0.052 Uiso 1 1 calc R U . . .
C117 C 0.5852(2) 0.9215(3) 0.5911(3) 0.0626(19) Uani 1 1 d . . . . .
H11P H 0.615004 0.942610 0.590970 0.094 Uiso 1 1 calc R U . . .
H11Q H 0.597289 0.891217 0.622094 0.094 Uiso 1 1 calc R U . . .
H11R H 0.562693 0.951015 0.597204 0.094 Uiso 1 1 calc R U . . .
C118 C 0.92308(18) 0.6399(2) 0.7465(2) 0.0370(12) Uani 1 1 d . . . . .
H11S H 0.904476 0.603204 0.748045 0.055 Uiso 1 1 calc R U . . .
H11T H 0.948603 0.651026 0.785549 0.055 Uiso 1 1 calc R U . . .
H11U H 0.940859 0.632093 0.722697 0.055 Uiso 1 1 calc R U . . .
C119 C 0.88481(17) 0.6918(2) 0.72045(19) 0.0237(9) Uani 1 1 d . . . . .
C120 C 0.90422(17) 0.7501(2) 0.74082(19) 0.0278(10) Uani 1 1 d . . . . .
H120 H 0.939387 0.751619 0.769154 0.033 Uiso 1 1 calc R U . . .
C121 C 0.87900(17) 0.8065(2) 0.72522(19) 0.0255(10) Uani 1 1 d . . . . .
C122 C 0.9102(2) 0.8610(2) 0.7590(2) 0.0382(12) Uani 1 1 d . . . . .
H12A H 0.902575 0.896137 0.733165 0.057 Uiso 1 1 calc R U . . .
H12B H 0.947292 0.851515 0.775471 0.057 Uiso 1 1 calc R U . . .
H12C H 0.900964 0.870560 0.790021 0.057 Uiso 1 1 calc R U . . .
C123 C 0.82031(17) 0.61842(19) 0.66681(19) 0.0242(10) Uani 1 1 d . . . . .
C124 C 0.83217(18) 0.5862(2) 0.6272(2) 0.0294(10) Uani 1 1 d . . . . .
C125 C 0.8135(2) 0.5269(2) 0.6131(2) 0.0400(13) Uani 1 1 d . . . . .
H125 H 0.820666 0.504444 0.586217 0.048 Uiso 1 1 calc R U . . .
C126 C 0.7848(2) 0.5003(2) 0.6373(2) 0.0407(13) Uani 1 1 d . . . . .
H126 H 0.772673 0.459721 0.627409 0.049 Uiso 1 1 calc R U . . .
C127 C 0.7735(2) 0.5322(2) 0.6760(2) 0.0358(12) Uani 1 1 d . . . . .
H127 H 0.753810 0.513259 0.692581 0.043 Uiso 1 1 calc R U . . .
C128 C 0.79041(17) 0.5918(2) 0.69100(19) 0.0260(10) Uani 1 1 d . . . . .
C129 C 0.8643(2) 0.6145(2) 0.6005(2) 0.0344(11) Uani 1 1 d . . . . .
H129 H 0.886467 0.646221 0.628326 0.041 Uiso 1 1 calc R U . . .
C130 C 0.8308(2) 0.6480(3) 0.5442(2) 0.0477(14) Uani 1 1 d . . . . .
H13C H 0.810707 0.679950 0.552175 0.057 Uiso 1 1 calc R U . . .
H13D H 0.854021 0.668664 0.530916 0.057 Uiso 1 1 calc R U . . .
C131 C 0.7936(3) 0.6081(3) 0.4960(3) 0.0621(18) Uani 1 1 d . . . . .
H13E H 0.771950 0.633443 0.462869 0.093 Uiso 1 1 calc R U . . .
H13F H 0.771502 0.585788 0.509241 0.093 Uiso 1 1 calc R U . . .
H13G H 0.813197 0.579047 0.484794 0.093 Uiso 1 1 calc R U . . .
C132 C 0.9017(2) 0.5679(3) 0.5953(3) 0.0478(14) Uani 1 1 d . . . . .
H13H H 0.920997 0.547444 0.633005 0.057 Uiso 1 1 calc R U . . .
H13I H 0.881134 0.536420 0.566941 0.057 Uiso 1 1 calc R U . . .
C133 C 0.9400(3) 0.5950(3) 0.5772(3) 0.0649(19) Uani 1 1 d . . . . .
H13J H 0.921378 0.611571 0.538138 0.097 Uiso 1 1 calc R U . . .
H13K H 0.964175 0.563476 0.577800 0.097 Uiso 1 1 calc R U . . .
H13L H 0.959232 0.627783 0.603869 0.097 Uiso 1 1 calc R U . . .
C134 C 0.77731(18) 0.6267(2) 0.73352(19) 0.0270(10) Uani 1 1 d . . . . .
H134 H 0.772096 0.670199 0.720731 0.032 Uiso 1 1 calc R U . . .
C135 C 0.7265(2) 0.6051(3) 0.7319(2) 0.0410(13) Uani 1 1 d . . . . .
H13M H 0.700621 0.600665 0.691063 0.049 Uiso 1 1 calc R U . . .
H13N H 0.732164 0.564328 0.749837 0.049 Uiso 1 1 calc R U . . .
C136 C 0.7042(2) 0.6460(3) 0.7615(3) 0.0553(16) Uani 1 1 d . . . . .
H13O H 0.699154 0.686934 0.744833 0.083 Uiso 1 1 calc R U . . .
H13P H 0.728094 0.648049 0.802727 0.083 Uiso 1 1 calc R U . . .
H13Q H 0.670790 0.629697 0.756355 0.083 Uiso 1 1 calc R U . . .
C137 C 0.8223(2) 0.6258(3) 0.7950(2) 0.0420(13) Uani 1 1 d . . . . .
H13R H 0.814760 0.594738 0.817887 0.050 Uiso 1 1 calc R U . . .
H13S H 0.854362 0.613194 0.792991 0.050 Uiso 1 1 calc R U . . .
C138 C 0.8319(3) 0.6862(3) 0.8261(3) 0.075(2) Uani 1 1 d . . . . .
H13T H 0.842869 0.716284 0.805924 0.112 Uiso 1 1 calc R U . . .
H13U H 0.859128 0.681373 0.865642 0.112 Uiso 1 1 calc R U . . .
H13V H 0.799905 0.700025 0.826738 0.112 Uiso 1 1 calc R U . . .
C139 C 0.80809(18) 0.8731(2) 0.6721(2) 0.0288(10) Uani 1 1 d . . . . .
C140 C 0.78619(19) 0.8970(2) 0.7066(2) 0.0332(11) Uani 1 1 d . . . . .
C141 C 0.7608(2) 0.9526(3) 0.6904(3) 0.0506(15) Uani 1 1 d . . . . .
H141 H 0.746498 0.970280 0.713506 0.061 Uiso 1 1 calc R U . . .
C142 C 0.7559(3) 0.9827(3) 0.6420(3) 0.0624(18) Uani 1 1 d . . . . .
H142 H 0.737641 1.020211 0.631436 0.075 Uiso 1 1 calc R U . . .
C143 C 0.7772(2) 0.9589(3) 0.6085(3) 0.0510(15) Uani 1 1 d . . . . .
H143 H 0.773594 0.980281 0.575180 0.061 Uiso 1 1 calc R U . . .
C144 C 0.8040(2) 0.9039(2) 0.6227(2) 0.0347(11) Uani 1 1 d . . . . .
C145 C 0.7915(2) 0.8644(2) 0.7604(2) 0.0328(11) Uani 1 1 d . . . . .
H145 H 0.819731 0.833729 0.769947 0.039 Uiso 1 1 calc R U . . .
C146 C 0.7423(2) 0.8281(2) 0.7494(2) 0.0416(13) Uani 1 1 d . . . . .
H14D H 0.734931 0.799796 0.717044 0.050 Uiso 1 1 calc R U . . .
H14E H 0.749784 0.803136 0.783997 0.050 Uiso 1 1 calc R U . . .
C147 C 0.6938(2) 0.8650(3) 0.7357(3) 0.0632(18) Uani 1 1 d . . . . .
H14F H 0.685876 0.890328 0.701673 0.095 Uiso 1 1 calc R U . . .
H14G H 0.699475 0.891168 0.768560 0.095 Uiso 1 1 calc R U . . .
H14H H 0.664757 0.837438 0.727945 0.095 Uiso 1 1 calc R U . . .
C148 C 0.8089(2) 0.9063(2) 0.8127(2) 0.0429(13) Uani 1 1 d . . . . .
H14I H 0.839545 0.929784 0.816402 0.052 Uiso 1 1 calc R U . . .
H14J H 0.780853 0.935683 0.806264 0.052 Uiso 1 1 calc R U . . .
C149 C 0.8228(3) 0.8724(3) 0.8689(2) 0.0619(18) Uani 1 1 d . . . . .
H14K H 0.791475 0.853847 0.867828 0.093 Uiso 1 1 calc R U . . .
H14L H 0.837598 0.900985 0.901265 0.093 Uiso 1 1 calc R U . . .
H14M H 0.848185 0.840497 0.873860 0.093 Uiso 1 1 calc R U . . .
C150 C 0.8294(2) 0.8791(3) 0.5870(2) 0.0404(13) Uani 1 1 d . . . . .
H150 H 0.828130 0.833756 0.589465 0.048 Uiso 1 1 calc R U . . .
C151 C 0.8007(2) 0.8949(3) 0.5230(2) 0.0569(17) Uani 1 1 d . . . . .
H15C H 0.762977 0.890041 0.510105 0.068 Uiso 1 1 calc R U . . .
H15D H 0.807123 0.938232 0.517931 0.068 Uiso 1 1 calc R U . . .
C152 C 0.8162(3) 0.8562(4) 0.4847(3) 0.085(3) Uani 1 1 d . . . . .
H15E H 0.793774 0.865883 0.444197 0.128 Uiso 1 1 calc R U . . .
H15F H 0.812628 0.813012 0.491633 0.128 Uiso 1 1 calc R U . . .
H15G H 0.852377 0.864815 0.493629 0.128 Uiso 1 1 calc R U . . .
C153 C 0.8868(2) 0.8961(3) 0.6126(3) 0.0580(17) Uani 1 1 d . . . . .
H15H H 0.905276 0.875835 0.650551 0.070 Uiso 1 1 calc R U . . .
H15I H 0.901139 0.879629 0.587249 0.070 Uiso 1 1 calc R U . . .
C154 C 0.8983(3) 0.9632(4) 0.6206(4) 0.092(3) Uani 1 1 d . . . . .
H15J H 0.878859 0.984223 0.583792 0.138 Uiso 1 1 calc R U . . .
H15K H 0.935544 0.969827 0.633947 0.138 Uiso 1 1 calc R U . . .
H15L H 0.888117 0.979242 0.649179 0.138 Uiso 1 1 calc R U . . .
C155 C 0.6859(2) 0.6805(2) 0.5743(3) 0.0521(18) Uani 1 1 d . . . . .
H155 H 0.679330 0.638754 0.578034 0.063 Uiso 1 1 calc R U . . .
C156 C 0.7050(2) 0.6982(3) 0.5346(3) 0.0548(18) Uani 1 1 d . . . . .
H156 H 0.714007 0.668178 0.514287 0.066 Uiso 1 1 calc R U . . .
C157 C 0.7108(2) 0.7621(3) 0.5253(2) 0.0572(19) Uani 1 1 d . . . . .
H157 H 0.726984 0.774702 0.502301 0.069 Uiso 1 1 calc R U . . .
C158 C 0.6911(2) 0.8063(2) 0.5519(3) 0.0505(17) Uani 1 1 d . . . . .
H158 H 0.688107 0.847751 0.540540 0.061 Uiso 1 1 calc R U . . .
C159 C 0.6765(2) 0.7884(3) 0.5945(2) 0.0452(15) Uani 1 1 d . . . . .
H159 H 0.666646 0.818412 0.614052 0.054 Uiso 1 1 calc R U . . .
C160 C 0.67636(19) 0.7255(3) 0.6088(2) 0.0500(17) Uani 1 1 d . . . . .
H160 H 0.670124 0.713661 0.640285 0.060 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Y1 Y2 3.9983(6) . ?
Y1 N1 2.385(4) . ?
Y1 N2 2.354(4) . ?
Y1 C22 3.042(5) . ?
Y1 C75 2.411(5) . ?
Y1 C76 2.518(5) . ?
Y1 C77 2.478(5) . ?
Y1 C78 2.419(5) . ?
Y1 C79 2.534(5) . ?
Y1 C80 2.468(5) . ?
Y2 N3 2.391(3) . ?
Y2 N4 2.375(4) . ?
Y2 C75 2.520(5) . ?
Y2 C76 2.414(5) . ?
Y2 C77 2.464(5) . ?
Y2 C78 2.527(5) . ?
Y2 C79 2.411(5) . ?
Y2 C80 2.465(5) . ?
N1 C2 1.327(6) . ?
N1 C6 1.441(6) . ?
N2 C4 1.333(6) . ?
N2 C22 1.437(6) . ?
N3 C39 1.331(6) . ?
N3 C43 1.435(6) . ?
N4 C41 1.333(6) . ?
N4 C59 1.431(6) . ?
C1 H1A 0.9599 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C2 1.529(7) . ?
C2 C3 1.403(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.402(7) . ?
C4 C5 1.502(7) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.403(8) . ?
C6 C11 1.413(8) . ?
C7 C8 1.407(9) . ?
C7 C12 1.511(11) . ?
C8 H8 0.9500 . ?
C8 C9 1.347(10) . ?
C9 H9 0.9500 . ?
C9 C10 1.362(9) . ?
C10 H10 0.9500 . ?
C10 C11 1.400(8) . ?
C11 C17 1.562(9) . ?
C12 H12 1.0000 . ?
C12 C13 1.699(11) . ?
C12 C15 1.603(11) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.347(10) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.438(10) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17 1.0000 . ?
C17 C18 1.493(9) . ?
C17 C20 1.546(8) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.490(10) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.472(10) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.402(7) . ?
C22 C27 1.417(7) . ?
C23 C24 1.414(8) . ?
C23 C28 1.549(10) . ?
C24 H24 0.9500 . ?
C24 C25 1.367(10) . ?
C25 H25 0.9500 . ?
C25 C26 1.352(10) . ?
C26 H26 0.9500 . ?
C26 C27 1.391(8) . ?
C27 C33 1.546(8) . ?
C28 H28 1.0000 . ?
C28 C29 1.699(12) . ?
C28 C31 1.622(10) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.387(13) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.397(11) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33 1.0000 . ?
C33 C34 1.541(9) . ?
C33 C36 1.531(9) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.468(10) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.490(9) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C38 C39 1.519(6) . ?
C39 C40 1.391(6) . ?
C40 H40 0.9500 . ?
C40 C41 1.393(6) . ?
C41 C42 1.515(6) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.404(7) . ?
C43 C48 1.415(6) . ?
C44 C45 1.398(7) . ?
C44 C49 1.524(7) . ?
C45 H45 0.9500 . ?
C45 C46 1.370(8) . ?
C46 H46 0.9500 . ?
C46 C47 1.361(8) . ?
C47 H47 0.9500 . ?
C47 C48 1.392(7) . ?
C48 C54 1.517(8) . ?
C49 H49 1.0000 . ?
C49 C50 1.530(7) . ?
C49 C52 1.547(7) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.514(9) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.529(8) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54 1.0000 . ?
C54 C55 1.538(8) . ?
C54 C57 1.552(8) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.514(8) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C58 1.441(9) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 C60 1.407(6) . ?
C59 C64 1.412(6) . ?
C60 C61 1.392(7) . ?
C60 C65 1.532(7) . ?
C61 H61 0.9500 . ?
C61 C62 1.372(7) . ?
C62 H62 0.9500 . ?
C62 C63 1.383(7) . ?
C63 H63 0.9500 . ?
C63 C64 1.390(7) . ?
C64 C70 1.536(7) . ?
C65 H65 1.0000 . ?
C65 C66 1.522(7) . ?
C65 C68 1.543(7) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C66 C67 1.522(8) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C68 C69 1.506(9) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70 1.0000 . ?
C70 C71 1.530(7) . ?
C70 C73 1.530(7) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C71 C72 1.513(7) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C73 C74 1.513(7) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75 0.9500 . ?
C75 C76 1.463(7) . ?
C75 C80 1.444(7) . ?
C76 H76 0.9500 . ?
C76 C77 1.437(7) . ?
C77 H77 0.9500 . ?
C77 C78 1.450(7) . ?
C78 H78 0.9500 . ?
C78 C79 1.463(7) . ?
C79 H79 0.9500 . ?
C79 C80 1.454(7) . ?
C80 H80 0.9500 . ?
Y3 Y4 3.9996(6) . ?
Y3 N5 2.372(4) . ?
Y3 N6 2.386(4) . ?
Y3 C86 3.043(4) . ?
Y3 C155 2.401(5) . ?
Y3 C156 2.455(5) . ?
Y3 C157 2.524(5) . ?
Y3 C158 2.403(5) . ?
Y3 C159 2.455(5) . ?
Y3 C160 2.522(5) . ?
Y4 N7 2.391(4) . ?
Y4 N8 2.368(4) . ?
Y4 C155 2.499(5) . ?
Y4 C156 2.448(5) . ?
Y4 C157 2.393(5) . ?
Y4 C158 2.509(5) . ?
Y4 C159 2.477(5) . ?
Y4 C160 2.416(5) . ?
N5 C82 1.329(6) . ?
N5 C86 1.439(6) . ?
N6 C84 1.328(5) . ?
N6 C102 1.444(5) . ?
N7 C119 1.330(5) . ?
N7 C123 1.444(5) . ?
N8 C121 1.325(6) . ?
N8 C139 1.435(6) . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C81 C82 1.509(6) . ?
C82 C83 1.401(7) . ?
C83 H83 0.9500 . ?
C83 C84 1.403(6) . ?
C84 C85 1.510(6) . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 C87 1.414(7) . ?
C86 C91 1.412(6) . ?
C87 C88 1.390(8) . ?
C87 C92 1.516(7) . ?
C88 H88 0.9500 . ?
C88 C89 1.361(8) . ?
C89 H89 0.9500 . ?
C89 C90 1.374(8) . ?
C90 H90 0.9500 . ?
C90 C91 1.388(7) . ?
C91 C97 1.516(7) . ?
C92 H92 1.0000 . ?
C92 C93 1.519(8) . ?
C92 C95 1.562(8) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C93 C94 1.458(9) . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C95 C96 1.418(10) . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C97 H97 1.0000 . ?
C97 C98 1.521(8) . ?
C97 C100 1.523(7) . ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?
C98 C99 1.515(9) . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
C100 H10A 0.9900 . ?
C100 H10B 0.9900 . ?
C100 C101 1.516(8) . ?
C101 H10C 0.9800 . ?
C101 H10D 0.9800 . ?
C101 H10E 0.9800 . ?
C102 C103 1.399(6) . ?
C102 C107 1.410(6) . ?
C103 C104 1.395(6) . ?
C103 C108 1.526(6) . ?
C104 H104 0.9500 . ?
C104 C105 1.381(7) . ?
C105 H105 0.9500 . ?
C105 C106 1.372(7) . ?
C106 H106 0.9500 . ?
C106 C107 1.392(7) . ?
C107 C113 1.531(6) . ?
C108 H108 1.0000 . ?
C108 C109 1.533(7) . ?
C108 C111 1.535(6) . ?
C109 H10F 0.9900 . ?
C109 H10G 0.9900 . ?
C109 C110 1.505(8) . ?
C110 H11A 0.9800 . ?
C110 H11B 0.9800 . ?
C110 H11C 0.9800 . ?
C111 H11D 0.9900 . ?
C111 H11E 0.9900 . ?
C111 C112 1.517(7) . ?
C112 H11F 0.9800 . ?
C112 H11G 0.9800 . ?
C112 H11H 0.9800 . ?
C113 H113 1.0000 . ?
C113 C114 1.536(7) . ?
C113 C116 1.529(7) . ?
C114 H11I 0.9900 . ?
C114 H11J 0.9900 . ?
C114 C115 1.514(8) . ?
C115 H11K 0.9800 . ?
C115 H11L 0.9800 . ?
C115 H11M 0.9800 . ?
C116 H11N 0.9900 . ?
C116 H11O 0.9900 . ?
C116 C117 1.509(8) . ?
C117 H11P 0.9800 . ?
C117 H11Q 0.9800 . ?
C117 H11R 0.9800 . ?
C118 H11S 0.9800 . ?
C118 H11T 0.9800 . ?
C118 H11U 0.9800 . ?
C118 C119 1.518(6) . ?
C119 C120 1.404(6) . ?
C120 H120 0.9500 . ?
C120 C121 1.400(6) . ?
C121 C122 1.519(6) . ?
C122 H12A 0.9800 . ?
C122 H12B 0.9800 . ?
C122 H12C 0.9800 . ?
C123 C124 1.412(6) . ?
C123 C128 1.403(6) . ?
C124 C125 1.395(7) . ?
C124 C129 1.518(7) . ?
C125 H125 0.9500 . ?
C125 C126 1.377(7) . ?
C126 H126 0.9500 . ?
C126 C127 1.378(7) . ?
C127 H127 0.9500 . ?
C127 C128 1.390(6) . ?
C128 C134 1.525(6) . ?
C129 H129 1.0000 . ?
C129 C130 1.531(7) . ?
C129 C132 1.538(7) . ?
C130 H13C 0.9900 . ?
C130 H13D 0.9900 . ?
C130 C131 1.511(8) . ?
C131 H13E 0.9800 . ?
C131 H13F 0.9800 . ?
C131 H13G 0.9800 . ?
C132 H13H 0.9900 . ?
C132 H13I 0.9900 . ?
C132 C133 1.506(8) . ?
C133 H13J 0.9800 . ?
C133 H13K 0.9800 . ?
C133 H13L 0.9800 . ?
C134 H134 1.0000 . ?
C134 C135 1.523(7) . ?
C134 C137 1.542(7) . ?
C135 H13M 0.9900 . ?
C135 H13N 0.9900 . ?
C135 C136 1.504(7) . ?
C136 H13O 0.9800 . ?
C136 H13P 0.9800 . ?
C136 H13Q 0.9800 . ?
C137 H13R 0.9900 . ?
C137 H13S 0.9900 . ?
C137 C138 1.512(8) . ?
C138 H13T 0.9800 . ?
C138 H13U 0.9800 . ?
C138 H13V 0.9800 . ?
C139 C140 1.409(7) . ?
C139 C144 1.408(7) . ?
C140 C141 1.389(7) . ?
C140 C145 1.518(7) . ?
C141 H141 0.9500 . ?
C141 C142 1.371(8) . ?
C142 H142 0.9500 . ?
C142 C143 1.373(8) . ?
C143 H143 0.9500 . ?
C143 C144 1.392(7) . ?
C144 C150 1.517(7) . ?
C145 H145 1.0000 . ?
C145 C146 1.538(7) . ?
C145 C148 1.527(7) . ?
C146 H14D 0.9900 . ?
C146 H14E 0.9900 . ?
C146 C147 1.515(8) . ?
C147 H14F 0.9800 . ?
C147 H14G 0.9800 . ?
C147 H14H 0.9800 . ?
C148 H14I 0.9900 . ?
C148 H14J 0.9900 . ?
C148 C149 1.524(8) . ?
C149 H14K 0.9800 . ?
C149 H14L 0.9800 . ?
C149 H14M 0.9800 . ?
C150 H150 1.0000 . ?
C150 C151 1.528(7) . ?
C150 C153 1.531(8) . ?
C151 H15C 0.9900 . ?
C151 H15D 0.9900 . ?
C151 C152 1.522(9) . ?
C152 H15E 0.9800 . ?
C152 H15F 0.9800 . ?
C152 H15G 0.9800 . ?
C153 H15H 0.9900 . ?
C153 H15I 0.9900 . ?
C153 C154 1.505(10) . ?
C154 H15J 0.9800 . ?
C154 H15K 0.9800 . ?
C154 H15L 0.9800 . ?
C155 H155 0.9500 . ?
C155 C156 1.428(9) . ?
C155 C160 1.440(9) . ?
C156 H156 0.9500 . ?
C156 C157 1.445(9) . ?
C157 H157 0.9500 . ?
C157 C158 1.448(9) . ?
C158 H158 0.9500 . ?
C158 C159 1.405(8) . ?
C159 H159 0.9500 . ?
C159 C160 1.431(9) . ?
C160 H160 0.9500 . ?

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
N1 Y1 Y2 137.40(10) . . ?
N1 Y1 C22 103.58(13) . . ?
N1 Y1 C75 120.75(16) . . ?
N1 Y1 C76 103.57(15) . . ?
N1 Y1 C77 107.37(15) . . ?
N1 Y1 C78 131.77(17) . . ?
N1 Y1 C79 166.03(16) . . ?
N1 Y1 C80 153.47(16) . . ?
N2 Y1 Y2 146.27(9) . . ?
N2 Y1 N1 76.33(13) . . ?
N2 Y1 C22 27.26(12) . . ?
N2 Y1 C75 136.38(16) . . ?
N2 Y1 C76 169.03(16) . . ?
N2 Y1 C77 157.36(15) . . ?
N2 Y1 C78 127.41(16) . . ?
N2 Y1 C79 112.44(14) . . ?
N2 Y1 C80 115.18(14) . . ?
C22 Y1 Y2 119.00(9) . . ?
C75 Y1 Y2 36.74(11) . . ?
C75 Y1 C22 118.49(16) . . ?
C75 Y1 C76 34.44(17) . . ?
C75 Y1 C77 61.73(17) . . ?
C75 Y1 C78 73.71(17) . . ?
C75 Y1 C79 61.04(16) . . ?
C75 Y1 C80 34.40(17) . . ?
C76 Y1 Y2 34.97(11) . . ?
C76 Y1 C22 150.40(15) . . ?
C76 Y1 C79 69.99(16) . . ?
C77 Y1 Y2 35.87(11) . . ?
C77 Y1 C22 141.86(15) . . ?
C77 Y1 C76 33.41(17) . . ?
C77 Y1 C79 60.25(16) . . ?
C78 Y1 Y2 36.97(12) . . ?
C78 Y1 C22 107.45(17) . . ?
C78 Y1 C76 60.89(18) . . ?
C78 Y1 C77 34.42(18) . . ?
C78 Y1 C79 34.27(17) . . ?
C78 Y1 C80 61.92(17) . . ?
C79 Y1 Y2 35.02(11) . . ?
C79 Y1 C22 85.78(14) . . ?
C80 Y1 Y2 35.82(11) . . ?
C80 Y1 C22 89.99(15) . . ?
C80 Y1 C76 60.41(16) . . ?
C80 Y1 C77 71.69(15) . . ?
C80 Y1 C79 33.76(17) . . ?
N3 Y2 Y1 141.98(9) . . ?
N3 Y2 C75 107.83(14) . . ?
N3 Y2 C76 122.85(15) . . ?
N3 Y2 C77 153.54(15) . . ?
N3 Y2 C78 170.51(16) . . ?
N3 Y2 C79 136.28(15) . . ?
N3 Y2 C80 112.42(14) . . ?
N4 Y2 Y1 142.79(9) . . ?
N4 Y2 N3 75.20(12) . . ?
N4 Y2 C75 169.21(15) . . ?
N4 Y2 C76 135.21(16) . . ?
N4 Y2 C77 112.23(15) . . ?
N4 Y2 C78 108.64(15) . . ?
N4 Y2 C79 123.97(15) . . ?
N4 Y2 C80 155.34(15) . . ?
C75 Y2 Y1 34.91(11) . . ?
C75 Y2 C78 70.07(16) . . ?
C76 Y2 Y1 36.73(12) . . ?
C76 Y2 C75 34.41(17) . . ?
C76 Y2 C77 34.24(17) . . ?
C76 Y2 C78 60.84(17) . . ?
C76 Y2 C80 61.89(17) . . ?
C77 Y2 Y1 36.10(12) . . ?
C77 Y2 C75 60.43(17) . . ?
C77 Y2 C78 33.75(17) . . ?
C77 Y2 C80 71.97(16) . . ?
C78 Y2 Y1 35.16(12) . . ?
C79 Y2 Y1 37.10(11) . . ?
C79 Y2 C75 61.24(17) . . ?
C79 Y2 C76 73.82(17) . . ?
C79 Y2 C77 62.12(17) . . ?
C79 Y2 C78 34.38(17) . . ?
C79 Y2 C80 34.67(17) . . ?
C80 Y2 Y1 35.87(11) . . ?
C80 Y2 C75 33.65(17) . . ?
C80 Y2 C78 60.47(17) . . ?
C2 N1 Y1 131.8(3) . . ?
C2 N1 C6 118.6(4) . . ?
C6 N1 Y1 109.5(3) . . ?
C4 N2 Y1 135.1(3) . . ?
C4 N2 C22 120.8(4) . . ?
C22 N2 Y1 104.1(3) . . ?
C39 N3 Y2 133.4(3) . . ?
C39 N3 C43 118.9(4) . . ?
C43 N3 Y2 107.7(3) . . ?
C41 N4 Y2 134.5(3) . . ?
C41 N4 C59 118.9(4) . . ?
C59 N4 Y2 106.2(3) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.4 . . ?
C2 C1 H1C 109.5 . . ?
N1 C2 C1 120.7(5) . . ?
N1 C2 C3 124.9(4) . . ?
C3 C2 C1 114.3(4) . . ?
C2 C3 H3 115.1 . . ?
C4 C3 C2 129.8(4) . . ?
C4 C3 H3 115.1 . . ?
N2 C4 C3 122.0(4) . . ?
N2 C4 C5 121.1(4) . . ?
C3 C4 C5 116.9(4) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 N1 119.2(5) . . ?
C7 C6 C11 121.0(5) . . ?
C11 C6 N1 119.6(5) . . ?
C6 C7 C8 117.9(6) . . ?
C6 C7 C12 121.6(6) . . ?
C8 C7 C12 120.5(7) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 C7 121.0(6) . . ?
C9 C8 H8 119.5 . . ?
C8 C9 H9 119.4 . . ?
C8 C9 C10 121.2(6) . . ?
C10 C9 H9 119.4 . . ?
C9 C10 H10 119.3 . . ?
C9 C10 C11 121.5(7) . . ?
C11 C10 H10 119.3 . . ?
C6 C11 C17 122.1(5) . . ?
C10 C11 C6 117.3(6) . . ?
C10 C11 C17 120.5(6) . . ?
C7 C12 H12 111.3 . . ?
C7 C12 C13 104.1(7) . . ?
C7 C12 C15 109.5(7) . . ?
C13 C12 H12 111.3 . . ?
C15 C12 H12 111.3 . . ?
C15 C12 C13 109.0(7) . . ?
C12 C13 H13A 109.1 . . ?
C12 C13 H13B 109.1 . . ?
H13A C13 H13B 107.8 . . ?
C14 C13 C12 112.6(9) . . ?
C14 C13 H13A 109.1 . . ?
C14 C13 H13B 109.1 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 107.9 . . ?
C12 C15 H15B 107.9 . . ?
H15A C15 H15B 107.2 . . ?
C16 C15 C12 117.6(8) . . ?
C16 C15 H15A 107.9 . . ?
C16 C15 H15B 107.9 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C11 C17 H17 107.0 . . ?
C18 C17 C11 110.0(6) . . ?
C18 C17 H17 107.0 . . ?
C18 C17 C20 112.1(5) . . ?
C20 C17 C11 113.4(5) . . ?
C20 C17 H17 107.0 . . ?
C17 C18 H18A 108.0 . . ?
C17 C18 H18B 108.0 . . ?
H18A C18 H18B 107.2 . . ?
C19 C18 C17 117.2(6) . . ?
C19 C18 H18A 108.0 . . ?
C19 C18 H18B 108.0 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 108.9 . . ?
C17 C20 H20B 108.9 . . ?
H20A C20 H20B 107.8 . . ?
C21 C20 C17 113.2(6) . . ?
C21 C20 H20A 108.9 . . ?
C21 C20 H20B 108.9 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N2 C22 Y1 48.6(2) . . ?
C23 C22 Y1 103.1(3) . . ?
C23 C22 N2 118.8(5) . . ?
C23 C22 C27 121.7(5) . . ?
C27 C22 Y1 110.0(3) . . ?
C27 C22 N2 119.2(5) . . ?
C22 C23 C24 116.6(6) . . ?
C22 C23 C28 121.1(5) . . ?
C24 C23 C28 122.2(6) . . ?
C23 C24 H24 119.4 . . ?
C25 C24 C23 121.2(6) . . ?
C25 C24 H24 119.4 . . ?
C24 C25 H25 119.3 . . ?
C26 C25 C24 121.3(6) . . ?
C26 C25 H25 119.3 . . ?
C25 C26 H26 119.4 . . ?
C25 C26 C27 121.1(6) . . ?
C27 C26 H26 119.4 . . ?
C22 C27 C33 121.4(5) . . ?
C26 C27 C22 117.8(6) . . ?
C26 C27 C33 120.8(6) . . ?
C23 C28 H28 112.6 . . ?
C23 C28 C29 106.6(6) . . ?
C23 C28 C31 105.1(7) . . ?
C29 C28 H28 112.6 . . ?
C31 C28 H28 112.6 . . ?
C31 C28 C29 106.7(5) . . ?
C28 C29 H29A 109.1 . . ?
C28 C29 H29B 109.1 . . ?
H29A C29 H29B 107.8 . . ?
C30 C29 C28 112.5(10) . . ?
C30 C29 H29A 109.1 . . ?
C30 C29 H29B 109.1 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 108.9 . . ?
C28 C31 H31B 108.9 . . ?
H31A C31 H31B 107.7 . . ?
C32 C31 C28 113.5(9) . . ?
C32 C31 H31A 108.9 . . ?
C32 C31 H31B 108.9 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C27 C33 H33 105.8 . . ?
C34 C33 C27 114.9(5) . . ?
C34 C33 H33 105.8 . . ?
C36 C33 C27 112.8(6) . . ?
C36 C33 H33 105.8 . . ?
C36 C33 C34 110.8(5) . . ?
C33 C34 H34A 108.8 . . ?
C33 C34 H34B 108.8 . . ?
H34A C34 H34B 107.7 . . ?
C35 C34 C33 113.8(6) . . ?
C35 C34 H34A 108.8 . . ?
C35 C34 H34B 108.8 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 108.0 . . ?
C33 C36 H36B 108.0 . . ?
H36A C36 H36B 107.3 . . ?
C37 C36 C33 117.1(6) . . ?
C37 C36 H36A 108.0 . . ?
C37 C36 H36B 108.0 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C39 C38 H38A 109.5 . . ?
C39 C38 H38B 109.5 . . ?
C39 C38 H38C 109.5 . . ?
N3 C39 C38 120.3(4) . . ?
N3 C39 C40 124.0(4) . . ?
C40 C39 C38 115.7(4) . . ?
C39 C40 H40 115.2 . . ?
C39 C40 C41 129.6(4) . . ?
C41 C40 H40 115.2 . . ?
N4 C41 C40 123.2(4) . . ?
N4 C41 C42 120.4(4) . . ?
C40 C41 C42 116.5(4) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C43 N3 119.0(4) . . ?
C44 C43 C48 121.4(4) . . ?
C48 C43 N3 119.5(4) . . ?
C43 C44 C49 120.4(4) . . ?
C45 C44 C43 117.4(5) . . ?
C45 C44 C49 122.2(5) . . ?
C44 C45 H45 119.2 . . ?
C46 C45 C44 121.6(5) . . ?
C46 C45 H45 119.2 . . ?
C45 C46 H46 119.9 . . ?
C47 C46 C45 120.2(5) . . ?
C47 C46 H46 119.9 . . ?
C46 C47 H47 119.0 . . ?
C46 C47 C48 121.9(5) . . ?
C48 C47 H47 119.0 . . ?
C43 C48 C54 121.8(5) . . ?
C47 C48 C43 117.4(5) . . ?
C47 C48 C54 120.8(5) . . ?
C44 C49 H49 106.7 . . ?
C44 C49 C50 111.7(5) . . ?
C44 C49 C52 113.3(4) . . ?
C50 C49 H49 106.7 . . ?
C50 C49 C52 111.2(4) . . ?
C52 C49 H49 106.7 . . ?
C49 C50 H50A 108.7 . . ?
C49 C50 H50B 108.7 . . ?
H50A C50 H50B 107.6 . . ?
C51 C50 C49 114.2(5) . . ?
C51 C50 H50A 108.7 . . ?
C51 C50 H50B 108.7 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C49 C52 H52A 108.6 . . ?
C49 C52 H52B 108.6 . . ?
H52A C52 H52B 107.6 . . ?
C53 C52 C49 114.5(5) . . ?
C53 C52 H52A 108.6 . . ?
C53 C52 H52B 108.6 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C48 C54 H54 106.2 . . ?
C48 C54 C55 111.7(5) . . ?
C48 C54 C57 115.2(6) . . ?
C55 C54 H54 106.2 . . ?
C55 C54 C57 110.7(5) . . ?
C57 C54 H54 106.2 . . ?
C54 C55 H55A 108.4 . . ?
C54 C55 H55B 108.4 . . ?
H55A C55 H55B 107.5 . . ?
C56 C55 C54 115.5(6) . . ?
C56 C55 H55A 108.4 . . ?
C56 C55 H55B 108.4 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C54 C57 H57A 108.5 . . ?
C54 C57 H57B 108.5 . . ?
H57A C57 H57B 107.5 . . ?
C58 C57 C54 115.1(5) . . ?
C58 C57 H57A 108.5 . . ?
C58 C57 H57B 108.5 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C60 C59 N4 119.5(4) . . ?
C60 C59 C64 121.1(4) . . ?
C64 C59 N4 119.2(4) . . ?
C59 C60 C65 121.1(4) . . ?
C61 C60 C59 118.1(4) . . ?
C61 C60 C65 120.8(4) . . ?
C60 C61 H61 119.3 . . ?
C62 C61 C60 121.4(5) . . ?
C62 C61 H61 119.3 . . ?
C61 C62 H62 119.9 . . ?
C61 C62 C63 120.2(5) . . ?
C63 C62 H62 119.9 . . ?
C62 C63 H63 119.5 . . ?
C62 C63 C64 121.1(5) . . ?
C64 C63 H63 119.5 . . ?
C59 C64 C70 120.7(4) . . ?
C63 C64 C59 118.1(4) . . ?
C63 C64 C70 121.2(4) . . ?
C60 C65 H65 106.3 . . ?
C60 C65 C68 111.5(4) . . ?
C66 C65 C60 113.7(4) . . ?
C66 C65 H65 106.3 . . ?
C66 C65 C68 112.1(4) . . ?
C68 C65 H65 106.3 . . ?
C65 C66 H66A 108.7 . . ?
C65 C66 H66B 108.7 . . ?
C65 C66 C67 114.1(5) . . ?
H66A C66 H66B 107.6 . . ?
C67 C66 H66A 108.7 . . ?
C67 C66 H66B 108.7 . . ?
C66 C67 H67A 109.5 . . ?
C66 C67 H67B 109.5 . . ?
C66 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C65 C68 H68A 108.5 . . ?
C65 C68 H68B 108.5 . . ?
H68A C68 H68B 107.5 . . ?
C69 C68 C65 115.0(5) . . ?
C69 C68 H68A 108.5 . . ?
C69 C68 H68B 108.5 . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C64 C70 H70 106.3 . . ?
C71 C70 C64 112.3(4) . . ?
C71 C70 H70 106.3 . . ?
C71 C70 C73 112.4(4) . . ?
C73 C70 C64 112.6(4) . . ?
C73 C70 H70 106.3 . . ?
C70 C71 H71A 108.3 . . ?
C70 C71 H71B 108.3 . . ?
H71A C71 H71B 107.4 . . ?
C72 C71 C70 115.7(4) . . ?
C72 C71 H71A 108.3 . . ?
C72 C71 H71B 108.3 . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C70 C73 H73A 109.0 . . ?
C70 C73 H73B 109.0 . . ?
H73A C73 H73B 107.8 . . ?
C74 C73 C70 113.0(5) . . ?
C74 C73 H73A 109.0 . . ?
C74 C73 H73B 109.0 . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
Y1 C75 Y2 108.35(19) . . ?
Y1 C75 H75 118.9 . . ?
Y2 C75 H75 132.8 . . ?
C76 C75 Y1 76.8(3) . . ?
C76 C75 Y2 68.8(3) . . ?
C76 C75 H75 120.3 . . ?
C80 C75 Y1 75.0(3) . . ?
C80 C75 Y2 71.1(3) . . ?
C80 C75 H75 120.3 . . ?
C80 C75 C76 119.4(4) . . ?
Y1 C76 H76 132.4 . . ?
Y2 C76 Y1 108.30(19) . . ?
Y2 C76 H76 119.3 . . ?
C75 C76 Y1 68.8(3) . . ?
C75 C76 Y2 76.8(3) . . ?
C75 C76 H76 120.1 . . ?
C77 C76 Y1 71.7(3) . . ?
C77 C76 Y2 74.8(3) . . ?
C77 C76 C75 119.8(4) . . ?
C77 C76 H76 120.1 . . ?
Y1 C77 H77 126.6 . . ?
Y2 C77 Y1 108.02(18) . . ?
Y2 C77 H77 125.4 . . ?
C76 C77 Y1 74.9(3) . . ?
C76 C77 Y2 71.0(3) . . ?
C76 C77 H77 119.9 . . ?
C76 C77 C78 120.3(4) . . ?
C78 C77 Y1 70.6(3) . . ?
C78 C77 Y2 75.5(3) . . ?
C78 C77 H77 119.9 . . ?
Y1 C78 Y2 107.87(19) . . ?
Y1 C78 H78 118.5 . . ?
Y2 C78 H78 133.7 . . ?
C77 C78 Y1 75.0(3) . . ?
C77 C78 Y2 70.8(3) . . ?
C77 C78 H78 120.3 . . ?
C77 C78 C79 119.4(4) . . ?
C79 C78 Y1 77.2(3) . . ?
C79 C78 Y2 68.5(3) . . ?
C79 C78 H78 120.3 . . ?
Y1 C79 H79 133.4 . . ?
Y2 C79 Y1 107.88(18) . . ?
Y2 C79 H79 118.7 . . ?
C78 C79 Y1 68.6(3) . . ?
C78 C79 Y2 77.1(3) . . ?
C78 C79 H79 120.5 . . ?
C80 C79 Y1 70.6(3) . . ?
C80 C79 Y2 74.7(3) . . ?
C80 C79 C78 119.0(4) . . ?
C80 C79 H79 120.5 . . ?
Y1 C80 H80 125.6 . . ?
Y2 C80 Y1 108.31(18) . . ?
Y2 C80 H80 126.1 . . ?
C75 C80 Y1 70.6(3) . . ?
C75 C80 Y2 75.3(3) . . ?
C75 C80 C79 120.3(4) . . ?
C75 C80 H80 119.8 . . ?
C79 C80 Y1 75.6(3) . . ?
C79 C80 Y2 70.6(3) . . ?
C79 C80 H80 119.8 . . ?
N5 Y3 Y4 143.53(9) . . ?
N5 Y3 N6 74.95(12) . . ?
N5 Y3 C86 27.41(12) . . ?
N5 Y3 C155 137.89(19) . . ?
N5 Y3 C156 114.39(17) . . ?
N5 Y3 C157 109.82(15) . . ?
N5 Y3 C158 124.47(17) . . ?
N5 Y3 C159 154.01(18) . . ?
N5 Y3 C160 171.38(19) . . ?
N6 Y3 Y4 141.51(8) . . ?
N6 Y3 C86 102.35(12) . . ?
N6 Y3 C155 121.61(17) . . ?
N6 Y3 C156 152.3(2) . . ?
N6 Y3 C157 170.69(19) . . ?
N6 Y3 C158 136.64(19) . . ?
N6 Y3 C159 112.46(15) . . ?
N6 Y3 C160 107.02(14) . . ?
C86 Y3 Y4 116.12(9) . . ?
C155 Y3 Y4 36.12(12) . . ?
C155 Y3 C86 119.9(2) . . ?
C155 Y3 C156 34.2(2) . . ?
C155 Y3 C157 60.5(2) . . ?
C155 Y3 C158 72.50(17) . . ?
C155 Y3 C159 61.1(2) . . ?
C155 Y3 C160 33.9(2) . . ?
C156 Y3 Y4 35.28(13) . . ?
C156 Y3 C86 89.63(18) . . ?
C156 Y3 C157 33.7(2) . . ?
C156 Y3 C159 71.27(17) . . ?
C156 Y3 C160 60.0(2) . . ?
C157 Y3 Y4 34.50(12) . . ?
C157 Y3 C86 82.72(15) . . ?
C158 Y3 Y4 36.39(12) . . ?
C158 Y3 C86 103.22(19) . . ?
C158 Y3 C156 61.4(2) . . ?
C158 Y3 C157 34.1(2) . . ?
C158 Y3 C159 33.6(2) . . ?
C158 Y3 C160 60.01(19) . . ?
C159 Y3 Y4 35.99(12) . . ?
C159 Y3 C86 136.81(17) . . ?
C159 Y3 C157 59.72(19) . . ?
C159 Y3 C160 33.4(2) . . ?
C160 Y3 Y4 35.02(11) . . ?
C160 Y3 C86 149.31(15) . . ?
C160 Y3 C157 69.52(16) . . ?
N7 Y4 Y3 141.88(8) . . ?
N7 Y4 C155 108.57(15) . . ?
N7 Y4 C156 111.82(16) . . ?
N7 Y4 C157 134.99(19) . . ?
N7 Y4 C158 169.09(19) . . ?
N7 Y4 C159 155.54(18) . . ?
N7 Y4 C160 124.27(18) . . ?
N8 Y4 Y3 142.42(9) . . ?
N8 Y4 N7 75.68(12) . . ?
N8 Y4 C155 169.72(19) . . ?
N8 Y4 C156 154.3(2) . . ?
N8 Y4 C157 122.93(18) . . ?
N8 Y4 C158 108.49(15) . . ?
N8 Y4 C159 112.82(15) . . ?
N8 Y4 C160 135.85(18) . . ?
C155 Y4 Y3 34.50(12) . . ?
C155 Y4 C158 69.11(17) . . ?
C156 Y4 Y3 35.39(13) . . ?
C156 Y4 C155 33.5(2) . . ?
C156 Y4 C158 60.1(2) . . ?
C156 Y4 C159 71.01(17) . . ?
C157 Y4 Y3 36.68(12) . . ?
C157 Y4 C155 61.0(2) . . ?
C157 Y4 C156 34.7(2) . . ?
C157 Y4 C158 34.3(2) . . ?
C157 Y4 C159 61.2(2) . . ?
C157 Y4 C160 73.47(17) . . ?
C158 Y4 Y3 34.62(12) . . ?
C159 Y4 Y3 35.63(12) . . ?
C159 Y4 C155 59.49(19) . . ?
C159 Y4 C158 32.7(2) . . ?
C160 Y4 Y3 36.80(12) . . ?
C160 Y4 C155 34.0(2) . . ?
C160 Y4 C156 61.6(2) . . ?
C160 Y4 C158 60.02(19) . . ?
C160 Y4 C159 34.0(2) . . ?
C82 N5 Y3 135.2(3) . . ?
C82 N5 C86 121.5(4) . . ?
C86 N5 Y3 103.2(3) . . ?
C84 N6 Y3 134.2(3) . . ?
C84 N6 C102 118.9(4) . . ?
C102 N6 Y3 106.6(2) . . ?
C119 N7 Y4 133.3(3) . . ?
C119 N7 C123 118.3(4) . . ?
C123 N7 Y4 108.4(3) . . ?
C121 N8 Y4 134.1(3) . . ?
C121 N8 C139 119.7(4) . . ?
C139 N8 Y4 105.9(3) . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C82 C81 H81A 109.5 . . ?
C82 C81 H81B 109.5 . . ?
C82 C81 H81C 109.5 . . ?
N5 C82 C81 121.1(4) . . ?
N5 C82 C83 122.8(4) . . ?
C83 C82 C81 116.1(4) . . ?
C82 C83 H83 115.3 . . ?
C82 C83 C84 129.3(4) . . ?
C84 C83 H83 115.3 . . ?
N6 C84 C83 123.5(4) . . ?
N6 C84 C85 121.0(4) . . ?
C83 C84 C85 115.6(4) . . ?
C84 C85 H85A 109.5 . . ?
C84 C85 H85B 109.5 . . ?
C84 C85 H85C 109.5 . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
N5 C86 Y3 49.35(19) . . ?
C87 C86 Y3 112.2(3) . . ?
C87 C86 N5 120.4(4) . . ?
C91 C86 Y3 99.1(3) . . ?
C91 C86 N5 118.0(4) . . ?
C91 C86 C87 121.0(4) . . ?
C86 C87 C92 121.0(5) . . ?
C88 C87 C86 117.8(5) . . ?
C88 C87 C92 121.2(5) . . ?
C87 C88 H88 119.4 . . ?
C89 C88 C87 121.2(5) . . ?
C89 C88 H88 119.4 . . ?
C88 C89 H89 119.5 . . ?
C88 C89 C90 121.0(5) . . ?
C90 C89 H89 119.5 . . ?
C89 C90 H90 119.5 . . ?
C89 C90 C91 121.0(5) . . ?
C91 C90 H90 119.5 . . ?
C86 C91 C97 121.3(4) . . ?
C90 C91 C86 117.8(5) . . ?
C90 C91 C97 120.9(4) . . ?
C87 C92 H92 107.4 . . ?
C87 C92 C93 114.1(5) . . ?
C87 C92 C95 111.2(5) . . ?
C93 C92 H92 107.4 . . ?
C93 C92 C95 108.9(5) . . ?
C95 C92 H92 107.4 . . ?
C92 C93 H93A 108.5 . . ?
C92 C93 H93B 108.5 . . ?
H93A C93 H93B 107.5 . . ?
C94 C93 C92 115.0(6) . . ?
C94 C93 H93A 108.5 . . ?
C94 C93 H93B 108.5 . . ?
C93 C94 H94A 109.5 . . ?
C93 C94 H94B 109.5 . . ?
C93 C94 H94C 109.5 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C92 C95 H95A 108.8 . . ?
C92 C95 H95B 108.8 . . ?
H95A C95 H95B 107.7 . . ?
C96 C95 C92 113.9(7) . . ?
C96 C95 H95A 108.8 . . ?
C96 C95 H95B 108.8 . . ?
C95 C96 H96A 109.5 . . ?
C95 C96 H96B 109.5 . . ?
C95 C96 H96C 109.5 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C91 C97 H97 105.9 . . ?
C91 C97 C98 112.9(4) . . ?
C91 C97 C100 113.0(4) . . ?
C98 C97 H97 105.9 . . ?
C98 C97 C100 112.6(4) . . ?
C100 C97 H97 105.9 . . ?
C97 C98 H98A 108.6 . . ?
C97 C98 H98B 108.6 . . ?
H98A C98 H98B 107.5 . . ?
C99 C98 C97 114.8(6) . . ?
C99 C98 H98A 108.6 . . ?
C99 C98 H98B 108.6 . . ?
C98 C99 H99A 109.5 . . ?
C98 C99 H99B 109.5 . . ?
C98 C99 H99C 109.5 . . ?
H99A C99 H99B 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
C97 C100 H10A 108.7 . . ?
C97 C100 H10B 108.7 . . ?
H10A C100 H10B 107.6 . . ?
C101 C100 C97 114.2(5) . . ?
C101 C100 H10A 108.7 . . ?
C101 C100 H10B 108.7 . . ?
C100 C101 H10C 109.5 . . ?
C100 C101 H10D 109.5 . . ?
C100 C101 H10E 109.5 . . ?
H10C C101 H10D 109.5 . . ?
H10C C101 H10E 109.5 . . ?
H10D C101 H10E 109.5 . . ?
C103 C102 N6 119.2(4) . . ?
C103 C102 C107 121.2(4) . . ?
C107 C102 N6 119.4(4) . . ?
C102 C103 C108 120.9(4) . . ?
C104 C103 C102 118.4(4) . . ?
C104 C103 C108 120.7(4) . . ?
C103 C104 H104 119.6 . . ?
C105 C104 C103 120.8(4) . . ?
C105 C104 H104 119.6 . . ?
C104 C105 H105 119.9 . . ?
C106 C105 C104 120.3(5) . . ?
C106 C105 H105 119.9 . . ?
C105 C106 H106 119.3 . . ?
C105 C106 C107 121.3(5) . . ?
C107 C106 H106 119.3 . . ?
C102 C107 C113 120.9(4) . . ?
C106 C107 C102 118.0(4) . . ?
C106 C107 C113 121.1(4) . . ?
C103 C108 H108 106.2 . . ?
C103 C108 C109 112.3(4) . . ?
C103 C108 C111 113.0(4) . . ?
C109 C108 H108 106.2 . . ?
C109 C108 C111 112.2(4) . . ?
C111 C108 H108 106.2 . . ?
C108 C109 H10F 108.7 . . ?
C108 C109 H10G 108.7 . . ?
H10F C109 H10G 107.6 . . ?
C110 C109 C108 114.1(5) . . ?
C110 C109 H10F 108.7 . . ?
C110 C109 H10G 108.7 . . ?
C109 C110 H11A 109.5 . . ?
C109 C110 H11B 109.5 . . ?
C109 C110 H11C 109.5 . . ?
H11A C110 H11B 109.5 . . ?
H11A C110 H11C 109.5 . . ?
H11B C110 H11C 109.5 . . ?
C108 C111 H11D 108.8 . . ?
C108 C111 H11E 108.8 . . ?
H11D C111 H11E 107.7 . . ?
C112 C111 C108 113.8(4) . . ?
C112 C111 H11D 108.8 . . ?
C112 C111 H11E 108.8 . . ?
C111 C112 H11F 109.5 . . ?
C111 C112 H11G 109.5 . . ?
C111 C112 H11H 109.5 . . ?
H11F C112 H11G 109.5 . . ?
H11F C112 H11H 109.5 . . ?
H11G C112 H11H 109.5 . . ?
C107 C113 H113 106.3 . . ?
C107 C113 C114 111.8(4) . . ?
C114 C113 H113 106.3 . . ?
C116 C113 C107 112.3(4) . . ?
C116 C113 H113 106.3 . . ?
C116 C113 C114 113.3(4) . . ?
C113 C114 H11I 109.1 . . ?
C113 C114 H11J 109.1 . . ?
H11I C114 H11J 107.8 . . ?
C115 C114 C113 112.6(5) . . ?
C115 C114 H11I 109.1 . . ?
C115 C114 H11J 109.1 . . ?
C114 C115 H11K 109.5 . . ?
C114 C115 H11L 109.5 . . ?
C114 C115 H11M 109.5 . . ?
H11K C115 H11L 109.5 . . ?
H11K C115 H11M 109.5 . . ?
H11L C115 H11M 109.5 . . ?
C113 C116 H11N 108.2 . . ?
C113 C116 H11O 108.2 . . ?
H11N C116 H11O 107.3 . . ?
C117 C116 C113 116.5(5) . . ?
C117 C116 H11N 108.2 . . ?
C117 C116 H11O 108.2 . . ?
C116 C117 H11P 109.5 . . ?
C116 C117 H11Q 109.5 . . ?
C116 C117 H11R 109.5 . . ?
H11P C117 H11Q 109.5 . . ?
H11P C117 H11R 109.5 . . ?
H11Q C117 H11R 109.5 . . ?
H11S C118 H11T 109.5 . . ?
H11S C118 H11U 109.5 . . ?
H11T C118 H11U 109.5 . . ?
C119 C118 H11S 109.5 . . ?
C119 C118 H11T 109.5 . . ?
C119 C118 H11U 109.5 . . ?
N7 C119 C118 120.7(4) . . ?
N7 C119 C120 123.8(4) . . ?
C120 C119 C118 115.4(4) . . ?
C119 C120 H120 115.5 . . ?
C121 C120 C119 129.1(4) . . ?
C121 C120 H120 115.5 . . ?
N8 C121 C120 123.8(4) . . ?
N8 C121 C122 120.5(4) . . ?
C120 C121 C122 115.7(4) . . ?
C121 C122 H12A 109.5 . . ?
C121 C122 H12B 109.5 . . ?
C121 C122 H12C 109.5 . . ?
H12A C122 H12B 109.5 . . ?
H12A C122 H12C 109.5 . . ?
H12B C122 H12C 109.5 . . ?
C124 C123 N7 120.5(4) . . ?
C128 C123 N7 118.3(4) . . ?
C128 C123 C124 121.2(4) . . ?
C123 C124 C129 121.7(4) . . ?
C125 C124 C123 117.9(4) . . ?
C125 C124 C129 120.4(4) . . ?
C124 C125 H125 119.4 . . ?
C126 C125 C124 121.1(5) . . ?
C126 C125 H125 119.4 . . ?
C125 C126 H126 119.8 . . ?
C125 C126 C127 120.4(5) . . ?
C127 C126 H126 119.8 . . ?
C126 C127 H127 119.5 . . ?
C126 C127 C128 121.0(5) . . ?
C128 C127 H127 119.5 . . ?
C123 C128 C134 121.2(4) . . ?
C127 C128 C123 118.4(4) . . ?
C127 C128 C134 120.4(4) . . ?
C124 C129 H129 106.3 . . ?
C124 C129 C130 112.3(4) . . ?
C124 C129 C132 111.3(4) . . ?
C130 C129 H129 106.3 . . ?
C130 C129 C132 113.7(4) . . ?
C132 C129 H129 106.3 . . ?
C129 C130 H13C 108.5 . . ?
C129 C130 H13D 108.5 . . ?
H13C C130 H13D 107.5 . . ?
C131 C130 C129 114.9(5) . . ?
C131 C130 H13C 108.5 . . ?
C131 C130 H13D 108.5 . . ?
C130 C131 H13E 109.5 . . ?
C130 C131 H13F 109.5 . . ?
C130 C131 H13G 109.5 . . ?
H13E C131 H13F 109.5 . . ?
H13E C131 H13G 109.5 . . ?
H13F C131 H13G 109.5 . . ?
C129 C132 H13H 108.8 . . ?
C129 C132 H13I 108.8 . . ?
H13H C132 H13I 107.7 . . ?
C133 C132 C129 113.9(5) . . ?
C133 C132 H13H 108.8 . . ?
C133 C132 H13I 108.8 . . ?
C132 C133 H13J 109.5 . . ?
C132 C133 H13K 109.5 . . ?
C132 C133 H13L 109.5 . . ?
H13J C133 H13K 109.5 . . ?
H13J C133 H13L 109.5 . . ?
H13K C133 H13L 109.5 . . ?
C128 C134 H134 106.8 . . ?
C128 C134 C137 112.1(4) . . ?
C135 C134 C128 111.8(4) . . ?
C135 C134 H134 106.8 . . ?
C135 C134 C137 112.2(4) . . ?
C137 C134 H134 106.8 . . ?
C134 C135 H13M 108.4 . . ?
C134 C135 H13N 108.4 . . ?
H13M C135 H13N 107.5 . . ?
C136 C135 C134 115.4(5) . . ?
C136 C135 H13M 108.4 . . ?
C136 C135 H13N 108.4 . . ?
C135 C136 H13O 109.5 . . ?
C135 C136 H13P 109.5 . . ?
C135 C136 H13Q 109.5 . . ?
H13O C136 H13P 109.5 . . ?
H13O C136 H13Q 109.5 . . ?
H13P C136 H13Q 109.5 . . ?
C134 C137 H13R 108.7 . . ?
C134 C137 H13S 108.7 . . ?
H13R C137 H13S 107.6 . . ?
C138 C137 C134 114.1(5) . . ?
C138 C137 H13R 108.7 . . ?
C138 C137 H13S 108.7 . . ?
C137 C138 H13T 109.5 . . ?
C137 C138 H13U 109.5 . . ?
C137 C138 H13V 109.5 . . ?
H13T C138 H13U 109.5 . . ?
H13T C138 H13V 109.5 . . ?
H13U C138 H13V 109.5 . . ?
C140 C139 N8 119.7(4) . . ?
C144 C139 N8 118.6(4) . . ?
C144 C139 C140 121.5(4) . . ?
C139 C140 C145 121.4(4) . . ?
C141 C140 C139 117.6(5) . . ?
C141 C140 C145 121.0(5) . . ?
C140 C141 H141 119.2 . . ?
C142 C141 C140 121.5(5) . . ?
C142 C141 H141 119.2 . . ?
C141 C142 H142 119.8 . . ?
C141 C142 C143 120.4(5) . . ?
C143 C142 H142 119.8 . . ?
C142 C143 H143 119.4 . . ?
C142 C143 C144 121.2(5) . . ?
C144 C143 H143 119.4 . . ?
C139 C144 C150 121.3(4) . . ?
C143 C144 C139 117.8(5) . . ?
C143 C144 C150 120.9(5) . . ?
C140 C145 H145 106.2 . . ?
C140 C145 C146 111.8(4) . . ?
C140 C145 C148 113.1(4) . . ?
C146 C145 H145 106.2 . . ?
C148 C145 H145 106.2 . . ?
C148 C145 C146 112.7(4) . . ?
C145 C146 H14D 108.2 . . ?
C145 C146 H14E 108.2 . . ?
H14D C146 H14E 107.3 . . ?
C147 C146 C145 116.4(5) . . ?
C147 C146 H14D 108.2 . . ?
C147 C146 H14E 108.2 . . ?
C146 C147 H14F 109.5 . . ?
C146 C147 H14G 109.5 . . ?
C146 C147 H14H 109.5 . . ?
H14F C147 H14G 109.5 . . ?
H14F C147 H14H 109.5 . . ?
H14G C147 H14H 109.5 . . ?
C145 C148 H14I 108.9 . . ?
C145 C148 H14J 108.9 . . ?
H14I C148 H14J 107.7 . . ?
C149 C148 C145 113.4(5) . . ?
C149 C148 H14I 108.9 . . ?
C149 C148 H14J 108.9 . . ?
C148 C149 H14K 109.5 . . ?
C148 C149 H14L 109.5 . . ?
C148 C149 H14M 109.5 . . ?
H14K C149 H14L 109.5 . . ?
H14K C149 H14M 109.5 . . ?
H14L C149 H14M 109.5 . . ?
C144 C150 H150 106.1 . . ?
C144 C150 C151 114.1(5) . . ?
C144 C150 C153 112.0(5) . . ?
C151 C150 H150 106.1 . . ?
C151 C150 C153 111.7(4) . . ?
C153 C150 H150 106.1 . . ?
C150 C151 H15C 108.7 . . ?
C150 C151 H15D 108.7 . . ?
H15C C151 H15D 107.6 . . ?
C152 C151 C150 114.2(6) . . ?
C152 C151 H15C 108.7 . . ?
C152 C151 H15D 108.7 . . ?
C151 C152 H15E 109.5 . . ?
C151 C152 H15F 109.5 . . ?
C151 C152 H15G 109.5 . . ?
H15E C152 H15F 109.5 . . ?
H15E C152 H15G 109.5 . . ?
H15F C152 H15G 109.5 . . ?
C150 C153 H15H 108.5 . . ?
C150 C153 H15I 108.5 . . ?
H15H C153 H15I 107.5 . . ?
C154 C153 C150 115.3(6) . . ?
C154 C153 H15H 108.5 . . ?
C154 C153 H15I 108.5 . . ?
C153 C154 H15J 109.5 . . ?
C153 C154 H15K 109.5 . . ?
C153 C154 H15L 109.5 . . ?
H15J C154 H15K 109.5 . . ?
H15J C154 H15L 109.5 . . ?
H15K C154 H15L 109.5 . . ?
Y3 C155 Y4 109.4(2) . . ?
Y3 C155 H155 118.5 . . ?
Y4 C155 H155 132.1 . . ?
C156 C155 Y3 75.0(3) . . ?
C156 C155 Y4 71.3(3) . . ?
C156 C155 H155 119.8 . . ?
C156 C155 C160 120.4(5) . . ?
C160 C155 Y3 77.6(3) . . ?
C160 C155 Y4 69.8(3) . . ?
C160 C155 H155 119.8 . . ?
Y3 C156 H156 124.8 . . ?
Y4 C156 Y3 109.3(2) . . ?
Y4 C156 H156 125.9 . . ?
C155 C156 Y3 70.9(3) . . ?
C155 C156 Y4 75.2(3) . . ?
C155 C156 H156 120.1 . . ?
C155 C156 C157 119.8(5) . . ?
C157 C156 Y3 75.8(3) . . ?
C157 C156 Y4 70.6(3) . . ?
C157 C156 H156 120.1 . . ?
Y3 C157 H157 133.1 . . ?
Y4 C157 Y3 108.81(19) . . ?
Y4 C157 H157 118.1 . . ?
C156 C157 Y3 70.5(3) . . ?
C156 C157 Y4 74.7(3) . . ?
C156 C157 H157 120.9 . . ?
C156 C157 C158 118.2(5) . . ?
C158 C157 Y3 68.4(3) . . ?
C158 C157 Y4 77.3(3) . . ?
C158 C157 H157 120.9 . . ?
Y3 C158 Y4 109.0(2) . . ?
Y3 C158 H158 118.4 . . ?
Y4 C158 H158 132.6 . . ?
C157 C158 Y3 77.6(3) . . ?
C157 C158 Y4 68.5(3) . . ?
C157 C158 H158 119.7 . . ?
C159 C158 Y3 75.2(3) . . ?
C159 C158 Y4 72.4(3) . . ?
C159 C158 C157 120.7(5) . . ?
C159 C158 H158 119.7 . . ?
Y3 C159 Y4 108.39(19) . . ?
Y3 C159 H159 125.0 . . ?
Y4 C159 H159 126.7 . . ?
C158 C159 Y3 71.2(3) . . ?
C158 C159 Y4 74.9(3) . . ?
C158 C159 H159 119.7 . . ?
C158 C159 C160 120.7(5) . . ?
C160 C159 Y3 75.9(3) . . ?
C160 C159 Y4 70.7(3) . . ?
C160 C159 H159 119.7 . . ?
Y3 C160 H160 133.0 . . ?
Y4 C160 Y3 108.18(18) . . ?
Y4 C160 H160 118.8 . . ?
C155 C160 Y3 68.5(3) . . ?
C155 C160 Y4 76.2(3) . . ?
C155 C160 H160 120.7 . . ?
C159 C160 Y3 70.8(3) . . ?
C159 C160 Y4 75.3(3) . . ?
C159 C160 C155 118.6(5) . . ?
C159 C160 H160 120.7 . . ?

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
Y1 N1 C2 C1 -178.3(4) . . . . ?
Y1 N1 C2 C3 2.2(8) . . . . ?
Y1 N1 C6 C7 89.4(5) . . . . ?
Y1 N1 C6 C11 -84.7(5) . . . . ?
Y1 N2 C4 C3 3.0(7) . . . . ?
Y1 N2 C4 C5 -176.2(4) . . . . ?
Y1 N2 C22 C23 82.0(5) . . . . ?
Y1 N2 C22 C27 -91.8(4) . . . . ?
Y1 C22 C23 C24 -118.7(5) . . . . ?
Y1 C22 C23 C28 65.2(6) . . . . ?
Y1 C22 C27 C26 115.8(5) . . . . ?
Y1 C22 C27 C33 -66.5(6) . . . . ?
Y1 C75 C76 Y2 115.95(15) . . . . ?
Y1 C75 C76 C77 52.4(4) . . . . ?
Y1 C75 C80 Y2 -115.89(15) . . . . ?
Y1 C75 C80 C79 -59.3(4) . . . . ?
Y1 C76 C77 Y2 115.62(15) . . . . ?
Y1 C76 C77 C78 56.2(4) . . . . ?
Y1 C77 C78 Y2 115.47(15) . . . . ?
Y1 C77 C78 C79 65.5(4) . . . . ?
Y1 C78 C79 Y2 115.34(15) . . . . ?
Y1 C78 C79 C80 51.2(4) . . . . ?
Y1 C79 C80 Y2 115.71(15) . . . . ?
Y1 C79 C80 C75 56.9(4) . . . . ?
Y2 N3 C39 C38 -179.7(3) . . . . ?
Y2 N3 C39 C40 1.0(7) . . . . ?
Y2 N3 C43 C44 78.2(4) . . . . ?
Y2 N3 C43 C48 -97.7(4) . . . . ?
Y2 N4 C41 C40 -3.0(7) . . . . ?
Y2 N4 C41 C42 176.6(3) . . . . ?
Y2 N4 C59 C60 80.2(4) . . . . ?
Y2 N4 C59 C64 -94.9(4) . . . . ?
Y2 C75 C76 Y1 -115.95(15) . . . . ?
Y2 C75 C76 C77 -63.6(4) . . . . ?
Y2 C75 C80 Y1 115.89(15) . . . . ?
Y2 C75 C80 C79 56.6(4) . . . . ?
Y2 C76 C77 Y1 -115.62(15) . . . . ?
Y2 C76 C77 C78 -59.5(4) . . . . ?
Y2 C77 C78 Y1 -115.47(15) . . . . ?
Y2 C77 C78 C79 -50.0(4) . . . . ?
Y2 C78 C79 Y1 -115.34(15) . . . . ?
Y2 C78 C79 C80 -64.1(4) . . . . ?
Y2 C79 C80 Y1 -115.71(15) . . . . ?
Y2 C79 C80 C75 -58.8(4) . . . . ?
N1 C2 C3 C4 -1.0(9) . . . . ?
N1 C6 C7 C8 -177.3(5) . . . . ?
N1 C6 C7 C12 3.8(8) . . . . ?
N1 C6 C11 C10 177.5(5) . . . . ?
N1 C6 C11 C17 0.9(8) . . . . ?
N2 C22 C23 C24 -168.5(5) . . . . ?
N2 C22 C23 C28 15.5(8) . . . . ?
N2 C22 C27 C26 168.8(5) . . . . ?
N2 C22 C27 C33 -13.5(7) . . . . ?
N3 C39 C40 C41 0.5(8) . . . . ?
N3 C43 C44 C45 -176.7(4) . . . . ?
N3 C43 C44 C49 4.3(6) . . . . ?
N3 C43 C48 C47 176.9(4) . . . . ?
N3 C43 C48 C54 -2.4(7) . . . . ?
N4 C59 C60 C61 -175.3(4) . . . . ?
N4 C59 C60 C65 4.8(7) . . . . ?
N4 C59 C64 C63 176.1(4) . . . . ?
N4 C59 C64 C70 -4.6(7) . . . . ?
C1 C2 C3 C4 179.5(5) . . . . ?
C2 N1 C6 C7 -88.1(6) . . . . ?
C2 N1 C6 C11 97.8(6) . . . . ?
C2 C3 C4 N2 -1.6(9) . . . . ?
C2 C3 C4 C5 177.6(5) . . . . ?
C4 N2 C22 Y1 -179.7(5) . . . . ?
C4 N2 C22 C23 -97.7(6) . . . . ?
C4 N2 C22 C27 88.5(6) . . . . ?
C6 N1 C2 C1 -1.4(7) . . . . ?
C6 N1 C2 C3 179.1(5) . . . . ?
C6 C7 C8 C9 1.0(9) . . . . ?
C6 C7 C12 C13 116.2(7) . . . . ?
C6 C7 C12 C15 -127.3(7) . . . . ?
C6 C11 C17 C18 -88.0(7) . . . . ?
C6 C11 C17 C20 145.7(5) . . . . ?
C7 C6 C11 C10 3.5(8) . . . . ?
C7 C6 C11 C17 -173.1(5) . . . . ?
C7 C8 C9 C10 1.0(11) . . . . ?
C7 C12 C13 C14 -146.9(9) . . . . ?
C7 C12 C15 C16 167.6(8) . . . . ?
C8 C7 C12 C13 -62.7(8) . . . . ?
C8 C7 C12 C15 53.8(9) . . . . ?
C8 C9 C10 C11 -0.7(11) . . . . ?
C9 C10 C11 C6 -1.5(10) . . . . ?
C9 C10 C11 C17 175.1(6) . . . . ?
C10 C11 C17 C18 95.6(7) . . . . ?
C10 C11 C17 C20 -30.8(8) . . . . ?
C11 C6 C7 C8 -3.3(8) . . . . ?
C11 C6 C7 C12 177.8(6) . . . . ?
C11 C17 C18 C19 -55.7(9) . . . . ?
C11 C17 C20 C21 -158.1(6) . . . . ?
C12 C7 C8 C9 179.9(7) . . . . ?
C13 C12 C15 C16 -79.2(11) . . . . ?
C15 C12 C13 C14 96.3(10) . . . . ?
C18 C17 C20 C21 76.7(8) . . . . ?
C20 C17 C18 C19 71.4(9) . . . . ?
C22 N2 C4 C3 -177.4(5) . . . . ?
C22 N2 C4 C5 3.4(7) . . . . ?
C22 C23 C24 C25 -2.3(9) . . . . ?
C22 C23 C28 C29 113.0(6) . . . . ?
C22 C23 C28 C31 -133.9(6) . . . . ?
C22 C27 C33 C34 -142.9(6) . . . . ?
C22 C27 C33 C36 88.8(7) . . . . ?
C23 C22 C27 C26 -4.9(8) . . . . ?
C23 C22 C27 C33 172.8(5) . . . . ?
C23 C24 C25 C26 -0.9(11) . . . . ?
C23 C28 C29 C30 -174.0(8) . . . . ?
C23 C28 C31 C32 155.9(7) . . . . ?
C24 C23 C28 C29 -62.8(8) . . . . ?
C24 C23 C28 C31 50.2(8) . . . . ?
C24 C25 C26 C27 1.3(11) . . . . ?
C25 C26 C27 C22 1.5(9) . . . . ?
C25 C26 C27 C33 -176.2(6) . . . . ?
C26 C27 C33 C34 34.7(8) . . . . ?
C26 C27 C33 C36 -93.6(7) . . . . ?
C27 C22 C23 C24 5.2(8) . . . . ?
C27 C22 C23 C28 -170.9(6) . . . . ?
C27 C33 C34 C35 59.7(9) . . . . ?
C27 C33 C36 C37 73.5(7) . . . . ?
C28 C23 C24 C25 173.7(7) . . . . ?
C29 C28 C31 C32 -91.1(9) . . . . ?
C31 C28 C29 C30 74.1(10) . . . . ?
C34 C33 C36 C37 -56.9(8) . . . . ?
C36 C33 C34 C35 -171.0(7) . . . . ?
C38 C39 C40 C41 -178.8(5) . . . . ?
C39 N3 C43 C44 -102.2(5) . . . . ?
C39 N3 C43 C48 81.8(5) . . . . ?
C39 C40 C41 N4 0.5(7) . . . . ?
C39 C40 C41 C42 -179.2(5) . . . . ?
C41 N4 C59 C60 -105.9(5) . . . . ?
C41 N4 C59 C64 79.0(5) . . . . ?
C43 N3 C39 C38 1.0(6) . . . . ?
C43 N3 C39 C40 -178.3(4) . . . . ?
C43 C44 C45 C46 0.3(8) . . . . ?
C43 C44 C49 C50 -151.0(5) . . . . ?
C43 C44 C49 C52 82.4(6) . . . . ?
C43 C48 C54 C55 86.9(6) . . . . ?
C43 C48 C54 C57 -145.7(5) . . . . ?
C44 C43 C48 C47 1.0(7) . . . . ?
C44 C43 C48 C54 -178.3(5) . . . . ?
C44 C45 C46 C47 0.1(9) . . . . ?
C44 C49 C50 C51 170.1(5) . . . . ?
C44 C49 C52 C53 -134.2(5) . . . . ?
C45 C44 C49 C50 30.0(7) . . . . ?
C45 C44 C49 C52 -96.5(6) . . . . ?
C45 C46 C47 C48 0.1(9) . . . . ?
C46 C47 C48 C43 -0.6(8) . . . . ?
C46 C47 C48 C54 178.7(5) . . . . ?
C47 C48 C54 C55 -92.4(6) . . . . ?
C47 C48 C54 C57 35.0(7) . . . . ?
C48 C43 C44 C45 -0.8(7) . . . . ?
C48 C43 C44 C49 -179.8(4) . . . . ?
C48 C54 C55 C56 67.0(6) . . . . ?
C48 C54 C57 C58 70.5(8) . . . . ?
C49 C44 C45 C46 179.2(5) . . . . ?
C50 C49 C52 C53 99.0(6) . . . . ?
C52 C49 C50 C51 -62.3(7) . . . . ?
C55 C54 C57 C58 -161.6(6) . . . . ?
C57 C54 C55 C56 -62.8(7) . . . . ?
C59 N4 C41 C40 -174.8(4) . . . . ?
C59 N4 C41 C42 4.8(6) . . . . ?
C59 C60 C61 C62 0.0(8) . . . . ?
C59 C60 C65 C66 -149.5(5) . . . . ?
C59 C60 C65 C68 82.5(6) . . . . ?
C59 C64 C70 C71 92.8(5) . . . . ?
C59 C64 C70 C73 -139.0(5) . . . . ?
C60 C59 C64 C63 1.0(7) . . . . ?
C60 C59 C64 C70 -179.6(4) . . . . ?
C60 C61 C62 C63 -0.5(9) . . . . ?
C60 C65 C66 C67 164.1(5) . . . . ?
C60 C65 C68 C69 60.9(7) . . . . ?
C61 C60 C65 C66 30.5(7) . . . . ?
C61 C60 C65 C68 -97.4(6) . . . . ?
C61 C62 C63 C64 1.3(9) . . . . ?
C62 C63 C64 C59 -1.6(8) . . . . ?
C62 C63 C64 C70 179.1(5) . . . . ?
C63 C64 C70 C71 -87.9(6) . . . . ?
C63 C64 C70 C73 40.3(7) . . . . ?
C64 C59 C60 C61 -0.3(7) . . . . ?
C64 C59 C60 C65 179.8(4) . . . . ?
C64 C70 C71 C72 69.7(5) . . . . ?
C64 C70 C73 C74 172.6(5) . . . . ?
C65 C60 C61 C62 179.9(5) . . . . ?
C66 C65 C68 C69 -67.9(7) . . . . ?
C68 C65 C66 C67 -68.3(6) . . . . ?
C71 C70 C73 C74 -59.3(6) . . . . ?
C73 C70 C71 C72 -58.6(6) . . . . ?
C75 C76 C77 Y1 -51.0(4) . . . . ?
C75 C76 C77 Y2 64.6(4) . . . . ?
C75 C76 C77 C78 5.1(7) . . . . ?
C76 C75 C80 Y1 65.0(4) . . . . ?
C76 C75 C80 Y2 -50.9(4) . . . . ?
C76 C75 C80 C79 5.7(7) . . . . ?
C76 C77 C78 Y1 -58.2(4) . . . . ?
C76 C77 C78 Y2 57.2(4) . . . . ?
C76 C77 C78 C79 7.3(7) . . . . ?
C77 C78 C79 Y1 -64.3(4) . . . . ?
C77 C78 C79 Y2 51.0(4) . . . . ?
C77 C78 C79 C80 -13.1(7) . . . . ?
C78 C79 C80 Y1 -50.3(4) . . . . ?
C78 C79 C80 Y2 65.4(4) . . . . ?
C78 C79 C80 C75 6.6(7) . . . . ?
C80 C75 C76 Y1 -64.0(4) . . . . ?
C80 C75 C76 Y2 51.9(4) . . . . ?
C80 C75 C76 C77 -11.6(7) . . . . ?
Y3 N5 C82 C81 -178.6(3) . . . . ?
Y3 N5 C82 C83 0.4(7) . . . . ?
Y3 N5 C86 C87 94.2(4) . . . . ?
Y3 N5 C86 C91 -77.3(4) . . . . ?
Y3 N6 C84 C83 1.8(7) . . . . ?
Y3 N6 C84 C85 -178.1(3) . . . . ?
Y3 N6 C102 C103 -78.3(4) . . . . ?
Y3 N6 C102 C107 97.0(4) . . . . ?
Y3 C86 C87 C88 -112.2(5) . . . . ?
Y3 C86 C87 C92 66.2(5) . . . . ?
Y3 C86 C91 C90 120.3(4) . . . . ?
Y3 C86 C91 C97 -61.0(5) . . . . ?
Y3 C155 C156 Y4 117.00(17) . . . . ?
Y3 C155 C156 C157 60.2(5) . . . . ?
Y3 C155 C160 Y4 -116.28(17) . . . . ?
Y3 C155 C160 C159 -51.8(4) . . . . ?
Y3 C156 C157 Y4 116.83(18) . . . . ?
Y3 C156 C157 C158 50.8(4) . . . . ?
Y3 C157 C158 Y4 116.44(17) . . . . ?
Y3 C157 C158 C159 64.2(4) . . . . ?
Y3 C158 C159 Y4 115.92(17) . . . . ?
Y3 C158 C159 C160 59.8(5) . . . . ?
Y3 C159 C160 Y4 115.67(16) . . . . ?
Y3 C159 C160 C155 50.8(4) . . . . ?
Y4 N7 C119 C118 -177.3(3) . . . . ?
Y4 N7 C119 C120 2.7(7) . . . . ?
Y4 N7 C123 C124 99.2(4) . . . . ?
Y4 N7 C123 C128 -77.6(4) . . . . ?
Y4 N8 C121 C120 6.1(7) . . . . ?
Y4 N8 C121 C122 -173.6(3) . . . . ?
Y4 N8 C139 C140 92.7(4) . . . . ?
Y4 N8 C139 C144 -81.7(4) . . . . ?
Y4 C155 C156 Y3 -117.00(17) . . . . ?
Y4 C155 C156 C157 -56.8(4) . . . . ?
Y4 C155 C160 Y3 116.28(17) . . . . ?
Y4 C155 C160 C159 64.5(4) . . . . ?
Y4 C156 C157 Y3 -116.83(18) . . . . ?
Y4 C156 C157 C158 -66.1(4) . . . . ?
Y4 C157 C158 Y3 -116.44(17) . . . . ?
Y4 C157 C158 C159 -52.2(5) . . . . ?
Y4 C158 C159 Y3 -115.92(17) . . . . ?
Y4 C158 C159 C160 -56.1(4) . . . . ?
Y4 C159 C160 Y3 -115.67(16) . . . . ?
Y4 C159 C160 C155 -64.9(4) . . . . ?
N5 C82 C83 C84 0.1(8) . . . . ?
N5 C86 C87 C88 -167.0(5) . . . . ?
N5 C86 C87 C92 11.4(7) . . . . ?
N5 C86 C91 C90 168.8(4) . . . . ?
N5 C86 C91 C97 -12.4(7) . . . . ?
N6 C102 C103 C104 174.6(4) . . . . ?
N6 C102 C103 C108 -6.2(6) . . . . ?
N6 C102 C107 C106 -174.0(4) . . . . ?
N6 C102 C107 C113 5.9(6) . . . . ?
N7 C119 C120 C121 -0.4(8) . . . . ?
N7 C123 C124 C125 -177.1(4) . . . . ?
N7 C123 C124 C129 3.1(7) . . . . ?
N7 C123 C128 C127 178.1(4) . . . . ?
N7 C123 C128 C134 -2.9(6) . . . . ?
N8 C139 C140 C141 -174.9(5) . . . . ?
N8 C139 C140 C145 7.0(7) . . . . ?
N8 C139 C144 C143 173.8(5) . . . . ?
N8 C139 C144 C150 -8.1(7) . . . . ?
C81 C82 C83 C84 179.2(5) . . . . ?
C82 N5 C86 Y3 -179.5(5) . . . . ?
C82 N5 C86 C87 -85.3(6) . . . . ?
C82 N5 C86 C91 103.2(5) . . . . ?
C82 C83 C84 N6 -1.2(8) . . . . ?
C82 C83 C84 C85 178.7(5) . . . . ?
C84 N6 C102 C103 106.3(5) . . . . ?
C84 N6 C102 C107 -78.5(5) . . . . ?
C86 N5 C82 C81 0.7(6) . . . . ?
C86 N5 C82 C83 179.7(4) . . . . ?
C86 C87 C88 C89 -2.4(9) . . . . ?
C86 C87 C92 C93 144.8(5) . . . . ?
C86 C87 C92 C95 -91.5(7) . . . . ?
C86 C91 C97 C98 -80.0(6) . . . . ?
C86 C91 C97 C100 150.8(5) . . . . ?
C87 C86 C91 C90 -2.6(7) . . . . ?
C87 C86 C91 C97 176.2(4) . . . . ?
C87 C88 C89 C90 -0.9(10) . . . . ?
C87 C92 C93 C94 -56.6(9) . . . . ?
C87 C92 C95 C96 162.1(7) . . . . ?
C88 C87 C92 C93 -36.8(8) . . . . ?
C88 C87 C92 C95 86.9(7) . . . . ?
C88 C89 C90 C91 2.6(10) . . . . ?
C89 C90 C91 C86 -0.8(8) . . . . ?
C89 C90 C91 C97 -179.6(5) . . . . ?
C90 C91 C97 C98 98.6(6) . . . . ?
C90 C91 C97 C100 -30.5(7) . . . . ?
C91 C86 C87 C88 4.2(7) . . . . ?
C91 C86 C87 C92 -177.4(4) . . . . ?
C91 C97 C98 C99 -56.1(7) . . . . ?
C91 C97 C100 C101 -162.5(5) . . . . ?
C92 C87 C88 C89 179.1(6) . . . . ?
C93 C92 C95 C96 -71.3(9) . . . . ?
C95 C92 C93 C94 178.5(7) . . . . ?
C98 C97 C100 C101 68.1(7) . . . . ?
C100 C97 C98 C99 73.3(7) . . . . ?
C102 N6 C84 C83 175.7(4) . . . . ?
C102 N6 C84 C85 -4.2(6) . . . . ?
C102 C103 C104 C105 -0.3(7) . . . . ?
C102 C103 C108 C109 -77.6(5) . . . . ?
C102 C103 C108 C111 154.3(4) . . . . ?
C102 C107 C113 C114 137.7(5) . . . . ?
C102 C107 C113 C116 -93.7(5) . . . . ?
C103 C102 C107 C106 1.2(7) . . . . ?
C103 C102 C107 C113 -178.9(4) . . . . ?
C103 C104 C105 C106 0.5(8) . . . . ?
C103 C108 C109 C110 -56.6(6) . . . . ?
C103 C108 C111 C112 -162.3(4) . . . . ?
C104 C103 C108 C109 101.6(5) . . . . ?
C104 C103 C108 C111 -26.5(6) . . . . ?
C104 C105 C106 C107 0.2(8) . . . . ?
C105 C106 C107 C102 -1.0(7) . . . . ?
C105 C106 C107 C113 179.1(5) . . . . ?
C106 C107 C113 C114 -42.4(6) . . . . ?
C106 C107 C113 C116 86.2(6) . . . . ?
C107 C102 C103 C104 -0.5(7) . . . . ?
C107 C102 C103 C108 178.6(4) . . . . ?
C107 C113 C114 C115 -162.0(5) . . . . ?
C107 C113 C116 C117 -66.7(6) . . . . ?
C108 C103 C104 C105 -179.5(5) . . . . ?
C109 C108 C111 C112 69.5(6) . . . . ?
C111 C108 C109 C110 72.0(6) . . . . ?
C114 C113 C116 C117 61.1(6) . . . . ?
C116 C113 C114 C115 69.9(6) . . . . ?
C118 C119 C120 C121 179.6(5) . . . . ?
C119 N7 C123 C124 -82.1(5) . . . . ?
C119 N7 C123 C128 101.1(5) . . . . ?
C119 C120 C121 N8 -4.0(8) . . . . ?
C119 C120 C121 C122 175.6(5) . . . . ?
C121 N8 C139 C140 -81.8(5) . . . . ?
C121 N8 C139 C144 103.8(5) . . . . ?
C123 N7 C119 C118 4.4(6) . . . . ?
C123 N7 C119 C120 -175.7(4) . . . . ?
C123 C124 C125 C126 -0.6(8) . . . . ?
C123 C124 C129 C130 -90.1(6) . . . . ?
C123 C124 C129 C132 141.0(5) . . . . ?
C123 C128 C134 C135 152.2(4) . . . . ?
C123 C128 C134 C137 -80.8(5) . . . . ?
C124 C123 C128 C127 1.3(7) . . . . ?
C124 C123 C128 C134 -179.6(4) . . . . ?
C124 C125 C126 C127 0.6(8) . . . . ?
C124 C129 C130 C131 -63.5(6) . . . . ?
C124 C129 C132 C133 -171.7(5) . . . . ?
C125 C124 C129 C130 90.1(6) . . . . ?
C125 C124 C129 C132 -38.8(7) . . . . ?
C125 C126 C127 C128 0.4(8) . . . . ?
C126 C127 C128 C123 -1.3(7) . . . . ?
C126 C127 C128 C134 179.6(5) . . . . ?
C127 C128 C134 C135 -28.8(6) . . . . ?
C127 C128 C134 C137 98.2(5) . . . . ?
C128 C123 C124 C125 -0.4(7) . . . . ?
C128 C123 C124 C129 179.8(4) . . . . ?
C128 C134 C135 C136 -166.2(5) . . . . ?
C128 C134 C137 C138 137.9(5) . . . . ?
C129 C124 C125 C126 179.3(5) . . . . ?
C130 C129 C132 C133 60.2(7) . . . . ?
C132 C129 C130 C131 64.1(6) . . . . ?
C135 C134 C137 C138 -95.3(6) . . . . ?
C137 C134 C135 C136 66.8(6) . . . . ?
C139 N8 C121 C120 178.7(4) . . . . ?
C139 N8 C121 C122 -0.9(6) . . . . ?
C139 C140 C141 C142 1.7(9) . . . . ?
C139 C140 C145 C146 -99.8(5) . . . . ?
C139 C140 C145 C148 131.7(5) . . . . ?
C139 C144 C150 C151 149.4(5) . . . . ?
C139 C144 C150 C153 -82.4(6) . . . . ?
C140 C139 C144 C143 -0.4(7) . . . . ?
C140 C139 C144 C150 177.7(5) . . . . ?
C140 C141 C142 C143 -1.4(11) . . . . ?
C140 C145 C146 C147 -66.3(6) . . . . ?
C140 C145 C148 C149 -170.6(5) . . . . ?
C141 C140 C145 C146 82.1(6) . . . . ?
C141 C140 C145 C148 -46.4(7) . . . . ?
C141 C142 C143 C144 0.2(10) . . . . ?
C142 C143 C144 C139 0.7(9) . . . . ?
C142 C143 C144 C150 -177.4(6) . . . . ?
C143 C144 C150 C151 -32.6(7) . . . . ?
C143 C144 C150 C153 95.6(6) . . . . ?
C144 C139 C140 C141 -0.7(7) . . . . ?
C144 C139 C140 C145 -178.9(4) . . . . ?
C144 C150 C151 C152 -163.4(5) . . . . ?
C144 C150 C153 C154 -56.9(7) . . . . ?
C145 C140 C141 C142 179.8(6) . . . . ?
C146 C145 C148 C149 61.4(6) . . . . ?
C148 C145 C146 C147 62.4(6) . . . . ?
C151 C150 C153 C154 72.5(7) . . . . ?
C153 C150 C151 C152 68.4(7) . . . . ?
C155 C156 C157 Y3 -57.7(4) . . . . ?
C155 C156 C157 Y4 59.1(5) . . . . ?
C155 C156 C157 C158 -7.0(8) . . . . ?
C156 C155 C160 Y3 64.1(4) . . . . ?
C156 C155 C160 Y4 -52.2(5) . . . . ?
C156 C155 C160 C159 12.3(7) . . . . ?
C156 C157 C158 Y3 -51.7(4) . . . . ?
C156 C157 C158 Y4 64.7(4) . . . . ?
C156 C157 C158 C159 12.5(8) . . . . ?
C157 C158 C159 Y3 -65.4(4) . . . . ?
C157 C158 C159 Y4 50.5(4) . . . . ?
C157 C158 C159 C160 -5.6(8) . . . . ?
C158 C159 C160 Y3 -57.6(5) . . . . ?
C158 C159 C160 Y4 58.1(5) . . . . ?
C158 C159 C160 C155 -6.8(8) . . . . ?
C160 C155 C156 Y3 -65.5(4) . . . . ?
C160 C155 C156 Y4 51.5(4) . . . . ?
C160 C155 C156 C157 -5.3(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT910_3                   
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         15 Note  
RESPONSE: Several low-order reflections might have been 'Omitted'
from the (final) least-squares refinement
;
# end Validation Reply Form

