# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_6c-Y
_database_code_depnum_ccdc_archive 'CCDC 2258665'
loop_
_audit_author_name
_audit_author_address
'Jianwu Wen'
;Anhui normal university
China
;
_audit_update_record             
;
2026-02-16 deposited with the CCDC.	2026-03-05 downloaded from the CCDC.
;
_audit_creation_date             2026-02-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2025/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C90 H114 N8 O2 Y2, C6 H14'
_chemical_formula_sum            'C96 H128 N8 O2 Y2'
_chemical_formula_weight         1603.88
_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'
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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   23.3363(17)
_cell_length_b                   18.0958(13)
_cell_length_c                   23.817(2)
_cell_angle_alpha                90
_cell_angle_beta                 115.9242(9)
_cell_angle_gamma                90
_cell_volume                     9045.7(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9972
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      23.734
_cell_measurement_theta_min      2.443
_shelx_estimated_absorpt_T_max   0.787
_shelx_estimated_absorpt_T_min   0.768
_exptl_absorpt_coefficient_mu    1.327
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.3638
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1123 before and 0.0579 after correction.
The Ratio of minimum to maximum transmission is 0.4879.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.178
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3416
_exptl_crystal_mounting_method   
;
 Crystals were removed from the crystallisation vial and immediately
 coated with polybutenes oil (CAS: 9003-29-6) on a glass slide.
 A suitable single crystal coated with polybutenes oil as less as possible
 was sealed in capillary tube filled with argon. The capillary tube with
 single crystal was mounted on copper pin with solid paraffin.
;
_exptl_crystal_recrystallization_method 
;
 The crystals were growth by means of evaporation of a mixture
 of n-hexane and toluene at RT.
;
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.19
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0642
_diffrn_reflns_av_unetI/netI     0.0593
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            52308
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.492
_diffrn_reflns_theta_min         1.486
_diffrn_ambient_temperature      298(2)
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 8.3
_diffrn_detector_type            'CCD-LDI-APEX2 area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker PHOTON-II area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_target            Mo
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6413
_reflns_number_total             10316
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2016)'
_computing_data_collection       'Bruker SMART APEX II diffractometer'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2025/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.386
_refine_diff_density_min         -0.314
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     526
_refine_ls_number_reflns         10316
_refine_ls_number_restraints     39
_refine_ls_R_factor_all          0.0935
_refine_ls_R_factor_gt           0.0436
_refine_ls_restrained_S_all      1.015
_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)+(0.0513P)²+2.7681P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0970
_refine_ls_wR_factor_ref         0.1141
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C47-C46 = C48-C47 = C49-C48 = C50-C49 = C51-C50
 1.54 with sigma of 0.01
 C49-C51 = C50-C48 = C48-C46 = C47-C49
 2.515 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C49 \\sim C51 \\sim C50 \\sim C48 \\sim C47 \\sim C46: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
4. Others
 Fixed Sof: C51(0.5) H51A(0.5) H51B(0.5) H51C(0.5) C50(0.5) H50A(0.5)
 H50B(0.5) C49(0.5) H49A(0.5) H49B(0.5) C48(0.5) H48A(0.5) H48B(0.5) C47(0.5)
 H47A(0.5) H47B(0.5) C46(0.5) H46A(0.5) H46B(0.5) H46C(0.5)
5.a Riding coordinates:
 C51(H51A,H51B,H51C)
5.b Ternary CH refined with riding coordinates:
 C43(H43), C17(H17), C40(H40), C31(H31), C20(H20), C26(H26), C28(H28)
5.c Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C33(H33A,H33B), C25(H25A,H25B), C27(H27A,H27B), C30(H30A,H30B),
 C29(H29A,H29B), C32(H32A,H32B), C50(H50A,H50B), C49(H49A,H49B), C48(H48A,H48B),
  C47(H47A,H47B)
5.d Aromatic/amide H refined with riding coordinates:
 C23(H23), C13(H13), C36(H36), C15(H15), C7(H7), C14(H14), C4(H4A), C38(H38),
 C6(H6), C37(H37), C5(H5)
5.e Idealised Me refined as rotating group:
 C45(H45A,H45B,H45C), C18(H18A,H18B,H18C), C21(H21A,H21B,H21C), C19(H19A,H19B,
 H19C), C44(H44A,H44B,H44C), C41(H41A,H41B,H41C), C22(H22A,H22B,H22C), C42(H42A,
 H42B,H42C), C46(H46A,H46B,H46C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.09109(2) 0.52480(2) 0.30967(2) 0.04204(9) Uani 1 1 d . . . . .
O1 O -0.01390(8) 0.51135(10) 0.29600(8) 0.0569(5) Uani 1 1 d . . . . .
N2 N -0.10810(9) 0.46473(11) 0.27511(9) 0.0444(5) Uani 1 1 d . . . . .
N1 N 0.04457(10) 0.40947(12) 0.39966(9) 0.0536(6) Uani 1 1 d . . . . .
C2 C 0.14770(13) 0.40890(15) 0.42579(12) 0.0532(7) Uani 1 1 d . . . . .
C43 C 0.06967(14) 0.76954(17) 0.21486(14) 0.0655(8) Uani 1 1 d . . . . .
H43 H 0.034509 0.734041 0.202153 0.079 Uiso 1 1 calc R U . . .
C8 C 0.06955(14) 0.35135(15) 0.44166(12) 0.0555(7) Uani 1 1 d . . . . .
C35 C 0.09614(13) 0.77780(15) 0.28491(14) 0.0564(7) Uani 1 1 d . . . . .
C16 C -0.17708(13) 0.45236(17) 0.32831(13) 0.0577(7) Uani 1 1 d . . . . .
C12 C -0.16735(13) 0.35139(15) 0.26476(13) 0.0553(7) Uani 1 1 d . . . . .
C9 C -0.01972(13) 0.43756(19) 0.37940(13) 0.0654(8) Uani 1 1 d . . . . .
H9A H -0.019297 0.474698 0.408947 0.078 Uiso 1 1 calc R U . . .
H9B H -0.046847 0.397414 0.380315 0.078 Uiso 1 1 calc R U . . .
N3 N 0.20395(10) 0.48623(12) 0.38603(10) 0.0528(6) Uani 1 1 d . . . . .
C34 C 0.10310(11) 0.71476(14) 0.32276(12) 0.0482(6) Uani 1 1 d . . . . .
C3 C 0.13568(14) 0.34955(15) 0.45958(12) 0.0575(7) Uani 1 1 d . . . . .
C17 C -0.16018(17) 0.52855(18) 0.35737(15) 0.0754(9) Uani 1 1 d . . . . .
H17 H -0.130015 0.550645 0.343750 0.090 Uiso 1 1 calc R U . . .
C23 C 0.20481(13) 0.43507(16) 0.42420(12) 0.0560(7) Uani 1 1 d . . . . .
H23 H 0.243669 0.414666 0.451429 0.067 Uiso 1 1 calc R U . . .
C10 C -0.04865(12) 0.47132(14) 0.31430(11) 0.0473(6) Uani 1 1 d . . . . .
N4 N 0.08710(11) 0.64435(13) 0.29736(10) 0.0543(6) Uani 1 1 d . . . . .
H4 H 0.0701(14) 0.6464(17) 0.2619(13) 0.065 Uiso 1 1 d . U . . .
C45 C 0.04213(19) 0.8406(2) 0.17781(18) 0.1009(13) Uani 1 1 d . . . . .
H45A H 0.013533 0.863074 0.192002 0.151 Uiso 1 1 calc R U . . .
H45B H 0.019438 0.829054 0.134222 0.151 Uiso 1 1 calc R U . . .
H45C H 0.076181 0.874304 0.184025 0.151 Uiso 1 1 calc R U . . .
C11 C -0.15111(11) 0.42217(14) 0.29047(12) 0.0468(6) Uani 1 1 d . . . . .
C1 C 0.09085(13) 0.44562(16) 0.38997(12) 0.0528(7) Uani 1 1 d . . . . .
C40 C 0.12742(15) 0.65730(17) 0.42749(13) 0.0654(8) Uani 1 1 d . . . . .
H40 H 0.139149 0.614153 0.409897 0.078 Uiso 1 1 calc R U . . .
C18 C -0.1271(2) 0.5248(2) 0.42909(18) 0.1143(15) Uani 1 1 d . . . . .
H18A H -0.158055 0.513820 0.444311 0.171 Uiso 1 1 calc R U . . .
H18B H -0.107408 0.571527 0.445556 0.171 Uiso 1 1 calc R U . . .
H18C H -0.095209 0.486812 0.442175 0.171 Uiso 1 1 calc R U . . .
C33 C 0.3483(2) 0.6405(2) 0.4028(2) 0.1132(15) Uani 1 1 d . . . . .
H33A H 0.386471 0.664079 0.404829 0.136 Uiso 1 1 calc R U . . .
H33B H 0.321077 0.678539 0.406815 0.136 Uiso 1 1 calc R U . . .
C13 C -0.20995(15) 0.31081(18) 0.27937(17) 0.0755(9) Uani 1 1 d . . . . .
H13 H -0.221365 0.263422 0.263199 0.091 Uiso 1 1 calc R U . . .
C39 C 0.12593(12) 0.72258(16) 0.38765(13) 0.0554(7) Uani 1 1 d . . . . .
C31 C 0.36621(18) 0.5869(3) 0.4557(2) 0.1063(14) Uani 1 1 d . . . . .
H31 H 0.389777 0.612289 0.495625 0.128 Uiso 1 1 calc R U . . .
C25 C 0.25057(16) 0.5705(2) 0.33855(17) 0.0868(11) Uani 1 1 d . . . . .
H25A H 0.225100 0.610301 0.343142 0.104 Uiso 1 1 calc R U . . .
H25B H 0.226126 0.546831 0.298563 0.104 Uiso 1 1 calc R U . . .
C36 C 0.11511(16) 0.84623(17) 0.31435(18) 0.0753(9) Uani 1 1 d . . . . .
H36 H 0.111136 0.888024 0.290196 0.090 Uiso 1 1 calc R U . . .
C15 C -0.21952(15) 0.4085(2) 0.34032(15) 0.0752(9) Uani 1 1 d . . . . .
H15 H -0.237690 0.427265 0.365180 0.090 Uiso 1 1 calc R U . . .
C24 C 0.26584(13) 0.51456(16) 0.39088(13) 0.0553(7) Uani 1 1 d . . . . .
C27 C 0.3523(2) 0.5398(3) 0.3342(2) 0.1023(13) Uani 1 1 d . . . . .
H27A H 0.390658 0.558802 0.333163 0.123 Uiso 1 1 calc R U . . .
H27B H 0.327696 0.514327 0.295107 0.123 Uiso 1 1 calc R U . . .
C7 C 0.03980(17) 0.30232(18) 0.46544(15) 0.0760(9) Uani 1 1 d . . . . .
H7 H -0.003885 0.304245 0.453102 0.091 Uiso 1 1 calc R U . . .
C21 C -0.18438(19) 0.2695(2) 0.17150(17) 0.0987(12) Uani 1 1 d . . . . .
H21A H -0.192168 0.225037 0.189107 0.148 Uiso 1 1 calc R U . . .
H21B H -0.165552 0.257118 0.144045 0.148 Uiso 1 1 calc R U . . .
H21C H -0.223910 0.294895 0.148439 0.148 Uiso 1 1 calc R U . . .
C19 C -0.2169(2) 0.5807(2) 0.33790(19) 0.1125(14) Uani 1 1 d . . . . .
H19A H -0.234530 0.589366 0.293745 0.169 Uiso 1 1 calc R U . . .
H19B H -0.203231 0.626734 0.359741 0.169 Uiso 1 1 calc R U . . .
H19C H -0.248774 0.558823 0.347945 0.169 Uiso 1 1 calc R U . . .
C20 C -0.13914(15) 0.31916(17) 0.22374(15) 0.0684(8) Uani 1 1 d . . . . .
H20 H -0.128376 0.360827 0.203832 0.082 Uiso 1 1 calc R U . . .
C14 C -0.23517(16) 0.3389(2) 0.31668(18) 0.0859(11) Uani 1 1 d . . . . .
H14 H -0.263110 0.310609 0.326056 0.103 Uiso 1 1 calc R U . . .
C30 C 0.40437(17) 0.5237(3) 0.4497(2) 0.1080(14) Uani 1 1 d . . . . .
H30A H 0.411879 0.488228 0.482750 0.130 Uiso 1 1 calc R U . . .
H30B H 0.445379 0.541565 0.454302 0.130 Uiso 1 1 calc R U . . .
C44 C 0.11879(17) 0.7367(2) 0.19552(16) 0.0918(11) Uani 1 1 d . . . . .
H44A H 0.151765 0.772269 0.202679 0.138 Uiso 1 1 calc R U . . .
H44B H 0.098342 0.724015 0.152010 0.138 Uiso 1 1 calc R U . . .
H44C H 0.137083 0.693081 0.219737 0.138 Uiso 1 1 calc R U . . .
C4 C 0.17289(18) 0.29655(19) 0.50316(16) 0.0826(10) Uani 1 1 d . . . . .
H4A H 0.216579 0.293676 0.515751 0.099 Uiso 1 1 calc R U . . .
C26 C 0.31409(18) 0.6026(2) 0.3408(2) 0.0951(12) Uani 1 1 d . . . . .
H26 H 0.304522 0.638144 0.306787 0.114 Uiso 1 1 calc R U . . .
C28 C 0.3701(2) 0.4863(2) 0.3873(2) 0.1007(13) Uani 1 1 d . . . . .
H28 H 0.396555 0.446624 0.383098 0.121 Uiso 1 1 calc R U . . .
C41 C 0.06148(17) 0.6419(2) 0.42327(16) 0.0886(11) Uani 1 1 d . . . . .
H41A H 0.048507 0.682692 0.440858 0.133 Uiso 1 1 calc R U . . .
H41B H 0.062766 0.597663 0.445990 0.133 Uiso 1 1 calc R U . . .
H41C H 0.031607 0.635807 0.380312 0.133 Uiso 1 1 calc R U . . .
C38 C 0.14461(16) 0.79208(19) 0.41377(17) 0.0765(9) Uani 1 1 d . . . . .
H38 H 0.161157 0.797329 0.456856 0.092 Uiso 1 1 calc R U . . .
C29 C 0.30576(17) 0.4537(2) 0.3821(2) 0.0899(11) Uani 1 1 d . . . . .
H29A H 0.282510 0.430982 0.341516 0.108 Uiso 1 1 calc R U . . .
H29B H 0.314435 0.416040 0.413767 0.108 Uiso 1 1 calc R U . . .
C6 C 0.0778(2) 0.2507(2) 0.50809(18) 0.0998(12) Uani 1 1 d . . . . .
H6 H 0.059332 0.216651 0.524482 0.120 Uiso 1 1 calc R U . . .
C32 C 0.30243(16) 0.5535(3) 0.45229(17) 0.0970(12) Uani 1 1 d . . . . .
H32A H 0.312157 0.518869 0.486322 0.116 Uiso 1 1 calc R U . . .
H32B H 0.276488 0.592830 0.456827 0.116 Uiso 1 1 calc R U . . .
C37 C 0.13941(18) 0.8535(2) 0.3778(2) 0.0868(11) Uani 1 1 d . . . . .
H37 H 0.152269 0.899514 0.396500 0.104 Uiso 1 1 calc R U . . .
C5 C 0.1428(2) 0.2487(2) 0.52689(19) 0.1019(13) Uani 1 1 d . . . . .
H5 H 0.167137 0.213904 0.556492 0.122 Uiso 1 1 calc R U . . .
C22 C -0.07730(18) 0.2785(2) 0.2627(2) 0.1206(16) Uani 1 1 d . . . . .
H22A H -0.047480 0.311903 0.292450 0.181 Uiso 1 1 calc R U . . .
H22B H -0.059744 0.259618 0.235840 0.181 Uiso 1 1 calc R U . . .
H22C H -0.085645 0.238220 0.284303 0.181 Uiso 1 1 calc R U . . .
C42 C 0.17595(19) 0.6625(2) 0.49582(15) 0.1050(13) Uani 1 1 d . . . . .
H42A H 0.216269 0.678199 0.498241 0.157 Uiso 1 1 calc R U . . .
H42B H 0.180657 0.614958 0.515218 0.157 Uiso 1 1 calc R U . . .
H42C H 0.161469 0.697645 0.516982 0.157 Uiso 1 1 calc R U . . .
C51 C 0.4189(12) 0.6114(10) 0.1206(10) 0.316(11) Uani 0.5 1 d D U P A -1
H51A H 0.420837 0.575819 0.091516 0.475 Uiso 0.5 1 d R U P A -1
H51B H 0.451787 0.647659 0.129476 0.475 Uiso 0.5 1 d R U P A -1
H51C H 0.378067 0.635249 0.102746 0.475 Uiso 0.5 1 d R U P A -1
C50 C 0.4287(9) 0.5716(11) 0.1820(9) 0.284(9) Uani 0.5 1 d D U P A -1
H50A H 0.401791 0.593838 0.198918 0.340 Uiso 0.5 1 calc R U P A -1
H50B H 0.417432 0.519803 0.173821 0.340 Uiso 0.5 1 calc R U P A -1
C49 C 0.4989(10) 0.5792(9) 0.2286(8) 0.282(9) Uani 0.5 1 d D U P A -1
H49A H 0.524853 0.561072 0.208972 0.338 Uiso 0.5 1 calc R U P A -1
H49B H 0.508427 0.631329 0.237322 0.338 Uiso 0.5 1 calc R U P A -1
C48 C 0.5184(10) 0.5395(8) 0.2896(8) 0.286(8) Uani 0.5 1 d D U P A -1
H48A H 0.480235 0.513915 0.285453 0.344 Uiso 0.5 1 calc R U P A -1
H48B H 0.547421 0.501207 0.289351 0.344 Uiso 0.5 1 calc R U P A -1
C47 C 0.5474(9) 0.5684(12) 0.3543(8) 0.278(8) Uani 0.5 1 d D U P A -1
H47A H 0.536697 0.534981 0.380174 0.333 Uiso 0.5 1 calc R U P A -1
H47B H 0.528074 0.615754 0.354471 0.333 Uiso 0.5 1 calc R U P A -1
C46 C 0.6194(9) 0.5783(11) 0.3844(10) 0.276(10) Uani 0.5 1 d D U P A -1
H46A H 0.633184 0.588328 0.352676 0.414 Uiso 0.5 1 calc R U P A -1
H46B H 0.639458 0.534034 0.406355 0.414 Uiso 0.5 1 calc R U P A -1
H46C H 0.630835 0.618961 0.413204 0.414 Uiso 0.5 1 calc R U P A -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Y1 O1 2.3390(18) . ?
Y1 O1 2.3819(17) 2 ?
Y1 N2 2.473(2) 2 ?
Y1 N3 2.558(2) . ?
Y1 N4 2.180(2) . ?
Y1 H4 2.43(3) . ?
Y1 C1 2.392(3) . ?
O1 C10 1.297(3) . ?
N2 C10 1.295(3) . ?
N2 C11 1.434(3) . ?
N1 C8 1.392(3) . ?
N1 C9 1.452(3) . ?
N1 C1 1.366(3) . ?
C2 C3 1.441(4) . ?
C2 C23 1.431(4) . ?
C2 C1 1.393(4) . ?
C43 H43 0.9800 . ?
C43 C35 1.512(4) . ?
C43 C45 1.533(4) . ?
C43 C44 1.530(4) . ?
C8 C3 1.410(4) . ?
C8 C7 1.391(4) . ?
C35 C34 1.419(4) . ?
C35 C36 1.396(4) . ?
C16 C17 1.515(4) . ?
C16 C11 1.398(4) . ?
C16 C15 1.393(4) . ?
C12 C11 1.399(4) . ?
C12 C13 1.397(4) . ?
C12 C20 1.513(4) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.523(3) . ?
N3 C23 1.291(3) . ?
N3 C24 1.489(3) . ?
C34 N4 1.390(3) . ?
C34 C39 1.405(4) . ?
C3 C4 1.401(4) . ?
C17 H17 0.9800 . ?
C17 C18 1.538(5) . ?
C17 C19 1.524(5) . ?
C23 H23 0.9300 . ?
N4 H4 0.76(3) . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C40 H40 0.9800 . ?
C40 C39 1.506(4) . ?
C40 C41 1.523(4) . ?
C40 C42 1.526(4) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C31 1.496(6) . ?
C33 C26 1.503(5) . ?
C13 H13 0.9300 . ?
C13 C14 1.361(5) . ?
C39 C38 1.386(4) . ?
C31 H31 0.9800 . ?
C31 C30 1.495(5) . ?
C31 C32 1.576(5) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C24 1.522(4) . ?
C25 C26 1.571(5) . ?
C36 H36 0.9300 . ?
C36 C37 1.370(5) . ?
C15 H15 0.9300 . ?
C15 C14 1.362(5) . ?
C24 C29 1.514(4) . ?
C24 C32 1.508(4) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C26 1.494(5) . ?
C27 C28 1.499(6) . ?
C7 H7 0.9300 . ?
C7 C6 1.380(5) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C21 C20 1.524(4) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20 0.9800 . ?
C20 C22 1.522(5) . ?
C14 H14 0.9300 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C28 1.507(6) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C4 H4A 0.9300 . ?
C4 C5 1.382(5) . ?
C26 H26 0.9800 . ?
C28 H28 0.9800 . ?
C28 C29 1.566(5) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C38 H38 0.9300 . ?
C38 C37 1.375(5) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C6 H6 0.9300 . ?
C6 C5 1.382(5) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C37 H37 0.9300 . ?
C5 H5 0.9300 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C51 H51A 0.9603 . ?
C51 H51B 0.9601 . ?
C51 H51C 0.9600 . ?
C51 C50 1.555(10) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C50 C49 1.531(10) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C49 C48 1.501(9) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C48 C47 1.483(9) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C47 C46 1.520(9) . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Y1 O1 65.16(8) . 2 ?
O1 Y1 N2 53.82(6) 2 2 ?
O1 Y1 N2 111.89(7) . 2 ?
O1 Y1 N3 139.54(7) . . ?
O1 Y1 N3 142.31(6) 2 . ?
O1 Y1 H4 92.6(7) . . ?
O1 Y1 H4 72.1(7) 2 . ?
O1 Y1 C1 71.37(8) . . ?
O1 Y1 C1 121.24(8) 2 . ?
N2 Y1 N3 88.72(7) 2 . ?
N2 Y1 H4 95.0(7) 2 . ?
N3 Y1 H4 121.0(7) . . ?
N4 Y1 O1 89.49(7) . 2 ?
N4 Y1 O1 95.96(8) . . ?
N4 Y1 N2 109.82(8) . 2 ?
N4 Y1 N3 109.67(8) . . ?
N4 Y1 H4 18.0(7) . . ?
N4 Y1 C1 133.41(9) . . ?
C1 Y1 N2 116.54(9) . 2 ?
C1 Y1 N3 68.26(8) . . ?
C1 Y1 H4 148.0(7) . . ?
Y1 O1 Y1 113.50(7) . 2 ?
C10 O1 Y1 96.73(14) . 2 ?
C10 O1 Y1 141.46(16) . . ?
C10 N2 Y1 92.54(15) . 2 ?
C10 N2 C11 120.9(2) . . ?
C11 N2 Y1 145.55(15) . 2 ?
C8 N1 C9 123.4(2) . . ?
C1 N1 C8 111.7(2) . . ?
C1 N1 C9 123.7(2) . . ?
C23 C2 C3 132.3(3) . . ?
C1 C2 C3 109.4(3) . . ?
C1 C2 C23 118.3(3) . . ?
C35 C43 H43 106.8 . . ?
C35 C43 C45 114.7(3) . . ?
C35 C43 C44 111.8(3) . . ?
C45 C43 H43 106.8 . . ?
C44 C43 H43 106.8 . . ?
C44 C43 C45 109.5(3) . . ?
N1 C8 C3 107.1(2) . . ?
C7 C8 N1 130.4(3) . . ?
C7 C8 C3 122.5(3) . . ?
C34 C35 C43 120.0(2) . . ?
C36 C35 C43 121.9(3) . . ?
C36 C35 C34 118.1(3) . . ?
C11 C16 C17 123.4(3) . . ?
C15 C16 C17 119.4(3) . . ?
C15 C16 C11 117.2(3) . . ?
C11 C12 C20 121.6(2) . . ?
C13 C12 C11 117.3(3) . . ?
C13 C12 C20 121.1(3) . . ?
N1 C9 H9A 108.7 . . ?
N1 C9 H9B 108.7 . . ?
N1 C9 C10 114.4(2) . . ?
H9A C9 H9B 107.6 . . ?
C10 C9 H9A 108.7 . . ?
C10 C9 H9B 108.7 . . ?
C23 N3 Y1 112.98(18) . . ?
C23 N3 C24 118.4(2) . . ?
C24 N3 Y1 128.58(17) . . ?
N4 C34 C35 121.8(2) . . ?
N4 C34 C39 118.1(2) . . ?
C39 C34 C35 120.1(2) . . ?
C8 C3 C2 105.6(2) . . ?
C4 C3 C2 135.6(3) . . ?
C4 C3 C8 118.8(3) . . ?
C16 C17 H17 107.5 . . ?
C16 C17 C18 111.8(3) . . ?
C16 C17 C19 114.0(3) . . ?
C18 C17 H17 107.5 . . ?
C19 C17 H17 107.5 . . ?
C19 C17 C18 108.2(3) . . ?
C2 C23 H23 119.1 . . ?
N3 C23 C2 121.9(2) . . ?
N3 C23 H23 119.1 . . ?
O1 C10 Y1 56.33(12) . 2 ?
O1 C10 C9 120.2(2) . . ?
N2 C10 Y1 60.38(13) . 2 ?
N2 C10 O1 116.1(2) . . ?
N2 C10 C9 123.7(2) . . ?
C9 C10 Y1 173.02(19) . 2 ?
Y1 N4 H4 100(2) . . ?
C34 N4 Y1 149.76(19) . . ?
C34 N4 H4 110(2) . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C16 C11 N2 120.2(2) . . ?
C16 C11 C12 121.9(2) . . ?
C12 C11 N2 117.8(2) . . ?
N1 C1 Y1 134.47(18) . . ?
N1 C1 C2 106.2(2) . . ?
C2 C1 Y1 116.18(19) . . ?
C39 C40 H40 106.8 . . ?
C39 C40 C41 110.9(3) . . ?
C39 C40 C42 115.2(3) . . ?
C41 C40 H40 106.8 . . ?
C41 C40 C42 109.8(3) . . ?
C42 C40 H40 106.8 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
H33A C33 H33B 108.0 . . ?
C31 C33 H33A 109.3 . . ?
C31 C33 H33B 109.3 . . ?
C31 C33 C26 111.4(3) . . ?
C26 C33 H33A 109.3 . . ?
C26 C33 H33B 109.3 . . ?
C12 C13 H13 119.2 . . ?
C14 C13 C12 121.6(3) . . ?
C14 C13 H13 119.2 . . ?
C34 C39 C40 120.5(2) . . ?
C38 C39 C34 118.6(3) . . ?
C38 C39 C40 120.9(3) . . ?
C33 C31 H31 110.2 . . ?
C33 C31 C32 107.2(3) . . ?
C30 C31 C33 112.0(4) . . ?
C30 C31 H31 110.2 . . ?
C30 C31 C32 106.9(4) . . ?
C32 C31 H31 110.2 . . ?
H25A C25 H25B 108.2 . . ?
C24 C25 H25A 109.7 . . ?
C24 C25 H25B 109.7 . . ?
C24 C25 C26 109.8(3) . . ?
C26 C25 H25A 109.7 . . ?
C26 C25 H25B 109.7 . . ?
C35 C36 H36 119.1 . . ?
C37 C36 C35 121.8(3) . . ?
C37 C36 H36 119.1 . . ?
C16 C15 H15 119.1 . . ?
C14 C15 C16 121.9(3) . . ?
C14 C15 H15 119.1 . . ?
N3 C24 C25 107.1(2) . . ?
N3 C24 C29 111.9(2) . . ?
N3 C24 C32 110.8(2) . . ?
C29 C24 C25 108.0(3) . . ?
C32 C24 C25 108.3(3) . . ?
C32 C24 C29 110.6(3) . . ?
H27A C27 H27B 108.0 . . ?
C26 C27 H27A 109.4 . . ?
C26 C27 H27B 109.4 . . ?
C26 C27 C28 111.2(3) . . ?
C28 C27 H27A 109.4 . . ?
C28 C27 H27B 109.4 . . ?
C8 C7 H7 121.4 . . ?
C6 C7 C8 117.2(3) . . ?
C6 C7 H7 121.4 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C12 C20 C21 114.4(3) . . ?
C12 C20 H20 107.0 . . ?
C12 C20 C22 110.9(3) . . ?
C21 C20 H20 107.0 . . ?
C22 C20 C21 110.2(3) . . ?
C22 C20 H20 107.0 . . ?
C13 C14 C15 120.1(3) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C31 C30 H30A 109.5 . . ?
C31 C30 H30B 109.5 . . ?
C31 C30 C28 110.9(3) . . ?
H30A C30 H30B 108.1 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C3 C4 H4A 120.9 . . ?
C5 C4 C3 118.1(3) . . ?
C5 C4 H4A 120.9 . . ?
C33 C26 C25 106.8(3) . . ?
C33 C26 H26 110.1 . . ?
C25 C26 H26 110.1 . . ?
C27 C26 C33 111.4(3) . . ?
C27 C26 C25 108.2(3) . . ?
C27 C26 H26 110.1 . . ?
C27 C28 C30 112.0(4) . . ?
C27 C28 H28 110.0 . . ?
C27 C28 C29 105.9(4) . . ?
C30 C28 H28 110.0 . . ?
C30 C28 C29 108.9(3) . . ?
C29 C28 H28 110.0 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C38 H38 119.0 . . ?
C37 C38 C39 121.9(3) . . ?
C37 C38 H38 119.0 . . ?
C24 C29 C28 110.0(3) . . ?
C24 C29 H29A 109.7 . . ?
C24 C29 H29B 109.7 . . ?
C28 C29 H29A 109.7 . . ?
C28 C29 H29B 109.7 . . ?
H29A C29 H29B 108.2 . . ?
C7 C6 H6 119.4 . . ?
C7 C6 C5 121.2(4) . . ?
C5 C6 H6 119.4 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C24 C32 C31 110.5(3) . . ?
C24 C32 H32A 109.5 . . ?
C24 C32 H32B 109.5 . . ?
H32A C32 H32B 108.1 . . ?
C36 C37 C38 119.4(3) . . ?
C36 C37 H37 120.3 . . ?
C38 C37 H37 120.3 . . ?
C4 C5 H5 118.9 . . ?
C6 C5 C4 122.2(3) . . ?
C6 C5 H5 118.9 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
C51 C50 H50A 110.1 . . ?
C51 C50 H50B 110.1 . . ?
H50A C50 H50B 108.4 . . ?
C49 C50 C51 108.1(13) . . ?
C49 C50 H50A 110.1 . . ?
C49 C50 H50B 110.1 . . ?
C50 C49 H49A 108.4 . . ?
C50 C49 H49B 108.4 . . ?
H49A C49 H49B 107.4 . . ?
C48 C49 C50 115.7(13) . . ?
C48 C49 H49A 108.4 . . ?
C48 C49 H49B 108.4 . . ?
C49 C48 H48A 104.7 . . ?
C49 C48 H48B 104.7 . . ?
H48A C48 H48B 105.7 . . ?
C47 C48 C49 130.1(14) . . ?
C47 C48 H48A 104.7 . . ?
C47 C48 H48B 104.7 . . ?
C48 C47 H47A 108.3 . . ?
C48 C47 H47B 108.3 . . ?
C48 C47 C46 116.1(14) . . ?
H47A C47 H47B 107.4 . . ?
C46 C47 H47A 108.3 . . ?
C46 C47 H47B 108.3 . . ?
C47 C46 H46A 109.5 . . ?
C47 C46 H46B 109.5 . . ?
C47 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 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 O1 C10 Y1 -142.4(3) . . . 2 ?
Y1 O1 C10 N2 -9.3(2) 2 . . . ?
Y1 O1 C10 N2 -151.8(2) . . . . ?
Y1 O1 C10 C9 172.9(2) 2 . . . ?
Y1 O1 C10 C9 30.5(4) . . . . ?
Y1 N2 C10 O1 8.9(2) 2 . . . ?
Y1 N2 C10 C9 -173.4(2) 2 . . . ?
Y1 N2 C11 C16 -115.3(3) 2 . . . ?
Y1 N2 C11 C12 62.7(4) 2 . . . ?
Y1 N3 C23 C2 -5.2(3) . . . . ?
Y1 N3 C24 C25 -2.7(3) . . . . ?
Y1 N3 C24 C29 -120.8(3) . . . . ?
Y1 N3 C24 C32 115.2(3) . . . . ?
N1 C8 C3 C2 -0.3(3) . . . . ?
N1 C8 C3 C4 178.6(3) . . . . ?
N1 C8 C7 C6 -178.5(3) . . . . ?
N1 C9 C10 O1 -39.6(4) . . . . ?
N1 C9 C10 N2 142.8(3) . . . . ?
C2 C3 C4 C5 178.2(3) . . . . ?
C43 C35 C34 N4 1.0(4) . . . . ?
C43 C35 C34 C39 -178.1(2) . . . . ?
C43 C35 C36 C37 -179.6(3) . . . . ?
C8 N1 C9 C10 -151.5(3) . . . . ?
C8 N1 C1 Y1 159.7(2) . . . . ?
C8 N1 C1 C2 1.3(3) . . . . ?
C8 C3 C4 C5 -0.4(5) . . . . ?
C8 C7 C6 C5 0.9(6) . . . . ?
C35 C34 N4 Y1 165.8(3) . . . . ?
C35 C34 C39 C40 174.0(2) . . . . ?
C35 C34 C39 C38 -3.5(4) . . . . ?
C35 C36 C37 C38 -0.9(5) . . . . ?
C16 C15 C14 C13 -1.1(5) . . . . ?
C12 C13 C14 C15 0.6(5) . . . . ?
C9 N1 C8 C3 -168.4(3) . . . . ?
C9 N1 C8 C7 10.3(5) . . . . ?
C9 N1 C1 Y1 -32.5(4) . . . . ?
C9 N1 C1 C2 169.1(2) . . . . ?
N3 C24 C29 C28 179.7(3) . . . . ?
N3 C24 C32 C31 -177.1(3) . . . . ?
C34 C35 C36 C37 -0.5(5) . . . . ?
C34 C39 C38 C37 2.2(5) . . . . ?
C3 C2 C23 N3 174.1(3) . . . . ?
C3 C2 C1 Y1 -164.46(18) . . . . ?
C3 C2 C1 N1 -1.5(3) . . . . ?
C3 C8 C7 C6 0.0(5) . . . . ?
C3 C4 C5 C6 1.3(6) . . . . ?
C17 C16 C11 N2 -2.7(4) . . . . ?
C17 C16 C11 C12 179.5(3) . . . . ?
C17 C16 C15 C14 -178.4(3) . . . . ?
C23 C2 C3 C8 179.9(3) . . . . ?
C23 C2 C3 C4 1.1(6) . . . . ?
C23 C2 C1 Y1 16.6(3) . . . . ?
C23 C2 C1 N1 179.6(2) . . . . ?
C23 N3 C24 C25 176.9(3) . . . . ?
C23 N3 C24 C29 58.8(3) . . . . ?
C23 N3 C24 C32 -65.2(3) . . . . ?
C10 N2 C11 C16 79.9(3) . . . . ?
C10 N2 C11 C12 -102.2(3) . . . . ?
N4 C34 C39 C40 -5.2(4) . . . . ?
N4 C34 C39 C38 177.3(3) . . . . ?
C45 C43 C35 C34 158.9(3) . . . . ?
C45 C43 C35 C36 -21.9(4) . . . . ?
C11 N2 C10 Y1 171.5(2) . . . 2 ?
C11 N2 C10 O1 -179.6(2) . . . . ?
C11 N2 C10 C9 -1.9(4) . . . . ?
C11 C16 C17 C18 -116.5(3) . . . . ?
C11 C16 C17 C19 120.4(3) . . . . ?
C11 C16 C15 C14 0.3(5) . . . . ?
C11 C12 C13 C14 0.5(5) . . . . ?
C11 C12 C20 C21 -145.6(3) . . . . ?
C11 C12 C20 C22 89.0(4) . . . . ?
C1 N1 C8 C3 -0.6(3) . . . . ?
C1 N1 C8 C7 178.2(3) . . . . ?
C1 N1 C9 C10 42.2(4) . . . . ?
C1 C2 C3 C8 1.1(3) . . . . ?
C1 C2 C3 C4 -177.6(3) . . . . ?
C1 C2 C23 N3 -7.2(4) . . . . ?
C40 C39 C38 C37 -175.3(3) . . . . ?
C33 C31 C30 C28 -54.3(5) . . . . ?
C33 C31 C32 C24 59.9(5) . . . . ?
C13 C12 C11 N2 -179.2(2) . . . . ?
C13 C12 C11 C16 -1.3(4) . . . . ?
C13 C12 C20 C21 35.6(4) . . . . ?
C13 C12 C20 C22 -89.9(4) . . . . ?
C39 C34 N4 Y1 -15.0(5) . . . . ?
C39 C38 C37 C36 0.0(5) . . . . ?
C31 C33 C26 C25 63.0(4) . . . . ?
C31 C33 C26 C27 -55.0(5) . . . . ?
C31 C30 C28 C27 54.4(5) . . . . ?
C31 C30 C28 C29 -62.4(5) . . . . ?
C25 C24 C29 C28 62.1(4) . . . . ?
C25 C24 C32 C31 -59.9(4) . . . . ?
C36 C35 C34 N4 -178.1(3) . . . . ?
C36 C35 C34 C39 2.7(4) . . . . ?
C15 C16 C17 C18 62.1(4) . . . . ?
C15 C16 C17 C19 -61.0(4) . . . . ?
C15 C16 C11 N2 178.7(2) . . . . ?
C15 C16 C11 C12 0.9(4) . . . . ?
C24 N3 C23 C2 175.1(2) . . . . ?
C24 C25 C26 C33 -61.2(4) . . . . ?
C24 C25 C26 C27 58.8(4) . . . . ?
C27 C28 C29 C24 -63.2(4) . . . . ?
C7 C8 C3 C2 -179.2(3) . . . . ?
C7 C8 C3 C4 -0.2(4) . . . . ?
C7 C6 C5 C4 -1.6(7) . . . . ?
C20 C12 C11 N2 2.0(4) . . . . ?
C20 C12 C11 C16 179.9(3) . . . . ?
C20 C12 C13 C14 179.4(3) . . . . ?
C30 C31 C32 C24 -60.3(5) . . . . ?
C30 C28 C29 C24 57.4(4) . . . . ?
C44 C43 C35 C34 -75.6(3) . . . . ?
C44 C43 C35 C36 103.5(3) . . . . ?
C26 C33 C31 C30 54.9(5) . . . . ?
C26 C33 C31 C32 -62.0(4) . . . . ?
C26 C25 C24 N3 -179.8(3) . . . . ?
C26 C25 C24 C29 -59.1(4) . . . . ?
C26 C25 C24 C32 60.7(4) . . . . ?
C26 C27 C28 C30 -55.0(5) . . . . ?
C26 C27 C28 C29 63.5(4) . . . . ?
C28 C27 C26 C33 55.0(5) . . . . ?
C28 C27 C26 C25 -62.2(4) . . . . ?
C41 C40 C39 C34 -78.7(3) . . . . ?
C41 C40 C39 C38 98.8(3) . . . . ?
C29 C24 C32 C31 58.2(4) . . . . ?
C32 C31 C30 C28 62.8(5) . . . . ?
C32 C24 C29 C28 -56.2(4) . . . . ?
C42 C40 C39 C34 155.8(3) . . . . ?
C42 C40 C39 C38 -26.7(4) . . . . ?
C51 C50 C49 C48 -176.0(15) . . . . ?
C50 C49 C48 C47 -122(2) . . . . ?
C49 C48 C47 C46 -83(3) . . . . ?

_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_7a-Yb
_database_code_depnum_ccdc_archive 'CCDC 2258694'
loop_
_audit_author_name
_audit_author_address
'Jianwu Wen'
;Anhui normal university
China
;
_audit_update_record             
;
2026-02-16 deposited with the CCDC.	2026-03-05 downloaded from the CCDC.
;
_audit_creation_date             2026-02-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2025/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C86 H104 N6 O4 S2 Yb2, 2(C6 H5 Cl)'
_chemical_formula_sum            'C98 H114 Cl2 N6 O4 S2 Yb2'
_chemical_formula_weight         1921.05
_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'
Cl Cl 0.1484 0.1585 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -0.3850 5.5486 '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                   15.844(5)
_cell_length_b                   13.313(4)
_cell_length_c                   21.688(6)
_cell_angle_alpha                90
_cell_angle_beta                 97.393(4)
_cell_angle_gamma                90
_cell_volume                     4536(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5625
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      22.479
_cell_measurement_theta_min      2.288
_shelx_estimated_absorpt_T_max   0.679
_shelx_estimated_absorpt_T_min   0.654
_exptl_absorpt_coefficient_mu    2.207
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.4776
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1119 before and 0.0706 after correction.
The Ratio of minimum to maximum transmission is 0.6410.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1964
_exptl_crystal_mounting_method   
;
 Crystals were removed from the crystallisation vial and immediately
 coated with polybutenes oil (CAS: 9003-29-6) on a glass slide.
 A suitable single crystal coated with polybutenes oil as less as possible
 was sealed in capillary tube filled with argon. The capillary tube with
 single crystal was mounted on copper pin with solid paraffin.
;
_exptl_crystal_recrystallization_method 
;
 The crystals were growth by means of evaporation of a mixture
 of n-hexane and chlorobenzene at RT.
;
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.19
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1053
_diffrn_reflns_av_unetI/netI     0.1040
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            30555
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        24.800
_diffrn_reflns_theta_max         24.800
_diffrn_reflns_theta_min         1.296
_diffrn_ambient_temperature      298(2)
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 8.3
_diffrn_detector_type            'CCD-LDI-APEX2 area detector'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_target            Mo
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4793
_reflns_number_total             7774
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2016)'
_computing_data_collection       'Bruker SMART APEX II diffractometer'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2025/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         2.094
_refine_diff_density_min         -1.594
_refine_diff_density_rms         0.158
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     878
_refine_ls_number_reflns         7774
_refine_ls_number_restraints     1451
_refine_ls_R_factor_all          0.1278
_refine_ls_R_factor_gt           0.0733
_refine_ls_restrained_S_all      0.963
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0979P)²+23.8606P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1792
_refine_ls_wR_factor_ref         0.2076
_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
 C49-C44 = C45-C44 = C46-C45 = C47-C46 = C48-C47 = C49-C48
 1.395 with sigma of 0.01
 C44-C46 \\sim C45-C47 \\sim C46-C48 \\sim C47-C49 \\sim C48-C44 \\sim C49-C45
 with sigma of 0.01
 Cl1-C45 \\sim Cl1-C49
 with sigma of 0.01
3. Restrained planarity
 Cl1, C44, C45, C46, C47, C48, C49
 with sigma of 0.01
 S1, C38, C39, C40, C41, C42, C43
 with sigma of 0.01
 S1, C38A, C39A, C40A, C41A, C42A, C43A
 with sigma of 0.01
 Cl1A, C44A, C45A, C49A, C46A, C48A, C47A
 with sigma of 0.01
 C13, C11, C16, C14, C12, C15, C17, N2, C20
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
N3 \\sim C24 \\sim C25 \\sim C26 \\sim C27 \\sim C28 \\sim C29 \\sim C30 \\sim
C31 \\sim C32 \\sim C33 \\sim C24A \\sim C25A \\sim C26A \\sim C27A \\sim C28A
\\sim C29A \\sim C30A \\sim C31A \\sim C32A \\sim C33A: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
N2 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim C16 \\sim C17 \\sim
C18 \\sim C19 \\sim C20 \\sim C21 \\sim C22 \\sim C11A \\sim C12A \\sim C13A
\\sim C14A \\sim C15A \\sim C16A \\sim C17A \\sim C18A \\sim C19A \\sim C20A
\\sim C21A \\sim C22A: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
O2 \\sim C34 \\sim C35 \\sim C36 \\sim C37 \\sim C34A \\sim C35A \\sim C36A
\\sim C37A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
S1 \\sim C38 \\sim C39 \\sim C40 \\sim C41 \\sim C42 \\sim C43 \\sim C38A \\sim
C39A \\sim C40A \\sim C41A \\sim C42A \\sim C43A: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02 within 2A
Cl1 \\sim C44 \\sim C45 \\sim C46 \\sim C47 \\sim C48 \\sim C49 \\sim Cl1A
\\sim C44A \\sim C45A \\sim C46A \\sim C47A \\sim C48A \\sim C49A: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
5. Same fragment restrains
{S1, C38A, C39A, C40A, C41A, C42A, C43A} sigma for 1-2: 0.01, 1-3: 0.01
as in
{S1, C38, C39, C40, C41, C42, C43}
{O2, C34A, C35A, C36A, C37A} sigma for 1-2: 0.01, 1-3: 0.01
as in
{O2, C34, C35, C36, C37}
{N2, C11A, C12A, C13A, C14A, C15A, C16A, C17A, C18A, C19A, C20A, C21A, C22A}
sigma for 1-2: 0.01, 1-3: 0.01
as in
{N2, C11, C12, C13, C14, C15, C16, C17, C18, C19, C20, C21, C22}
{N3, C24A, C25A, C26A, C27A, C28A, C29A, C30A, C31A, C32A, C33A} sigma for 1-2:
0.01, 1-3: 0.01
as in
{N3, C24, C25, C26, C27, C28, C29, C30, C31, C32, C33}
{Cl1A, C44A, C45A, C46A, C47A, C48A, C49A} sigma for 1-2: 0.01, 1-3: 0.01
as in
{Cl1, C44, C45, C46, C47, C48, C49}
6. Others
 Sof(C24A)=Sof(C25A)=Sof(H25C)=Sof(H25D)=Sof(C26A)=Sof(H26A)=Sof(C27A)=
 Sof(H27C)=Sof(H27D)=Sof(C28A)=Sof(H28A)=Sof(C29A)=Sof(H29C)=Sof(H29D)=
 Sof(C30A)=Sof(H30A)=Sof(C31A)=Sof(H31C)=Sof(H31D)=Sof(C32A)=Sof(H32C)=
 Sof(H32D)=Sof(C33A)=Sof(H33C)=Sof(H33D)=1-FVAR(1)
 Sof(C24)=Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(C26)=Sof(H26)=Sof(C27)=Sof(H27A)=
 Sof(H27B)=Sof(C28)=Sof(H28)=Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(C30)=Sof(H30)=
 Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(C33)=Sof(H33A)=
 Sof(H33B)=FVAR(1)
 Sof(C34A)=Sof(H34C)=Sof(H34D)=Sof(C35A)=Sof(H35C)=Sof(H35D)=Sof(C36A)=
 Sof(H36C)=Sof(H36D)=Sof(C37A)=Sof(H37C)=Sof(H37D)=1-FVAR(2)
 Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(C36)=Sof(H36A)=
 Sof(H36B)=Sof(C37)=Sof(H37A)=Sof(H37B)=FVAR(2)
 Sof(C11A)=Sof(C12A)=Sof(C13A)=Sof(H13A)=Sof(C14A)=Sof(H14A)=Sof(C15A)=
 Sof(H15A)=Sof(C16A)=Sof(C17A)=Sof(H17A)=Sof(C18A)=Sof(H18D)=Sof(H18E)=
 Sof(H18F)=Sof(C19A)=Sof(H19D)=Sof(H19E)=Sof(H19F)=Sof(C20A)=Sof(H20A)=
 Sof(C21A)=Sof(H21D)=Sof(H21E)=Sof(H21F)=Sof(C22A)=Sof(H22D)=Sof(H22E)=
 Sof(H22F)=1-FVAR(3)
 Sof(C11)=Sof(C12)=Sof(C13)=Sof(H13)=Sof(C14)=Sof(H14)=Sof(C15)=Sof(H15)=
 Sof(C16)=Sof(C17)=Sof(H17)=Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(H18C)=Sof(C19)=
 Sof(H19A)=Sof(H19B)=Sof(H19C)=Sof(C20)=Sof(H20)=Sof(C21)=Sof(H21A)=Sof(H21B)=
 Sof(H21C)=Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(H22C)=FVAR(3)
 Sof(C38A)=Sof(C39A)=Sof(H39A)=Sof(C40A)=Sof(H40A)=Sof(C41A)=Sof(H41A)=
 Sof(C42A)=Sof(H42A)=Sof(C43A)=Sof(H43A)=1-FVAR(4)
 Sof(C38)=Sof(C39)=Sof(H39)=Sof(C40)=Sof(H40)=Sof(C41)=Sof(H41)=Sof(C42)=
 Sof(H42)=Sof(C43)=Sof(H43)=FVAR(4)
 Sof(Cl1A)=Sof(C44A)=Sof(C45A)=Sof(H45A)=Sof(C46A)=Sof(H46A)=Sof(C47A)=
 Sof(H47A)=Sof(C48A)=Sof(H48A)=Sof(C49A)=Sof(H49A)=1-FVAR(5)
 Sof(Cl1)=Sof(C44)=Sof(C45)=Sof(H45)=Sof(C46)=Sof(H46)=Sof(C47)=Sof(H47)=
 Sof(C48)=Sof(H48)=Sof(C49)=Sof(H49)=FVAR(5)
7.a Ternary CH refined with riding coordinates:
 C17(H17), C20(H20), C26(H26), C28(H28), C30(H30), C17A(H17A), C20A(H20A),
 C26A(H26A), C28A(H28A), C30A(H30A)
7.b Secondary CH2 refined with riding coordinates:
 C34(H34A,H34B), C35(H35A,H35B), C36(H36A,H36B), C37(H37A,H37B), C25(H25A,
 H25B), C27(H27A,H27B), C29(H29A,H29B), C31(H31A,H31B), C32(H32A,H32B),
 C33(H33A,H33B), C9(H9A,H9B), C25A(H25C,H25D), C27A(H27C,H27D), C29A(H29C,H29D),
  C31A(H31C,H31D), C32A(H32C,H32D), C33A(H33C,H33D), C34A(H34C,H34D), C35A(H35C,
 H35D), C36A(H36C,H36D), C37A(H37C,H37D)
7.c Aromatic/amide H refined with riding coordinates:
 C39(H39), C40(H40), C41(H41), C42(H42), C43(H43), C13(H13), C14(H14),
 C15(H15), C0AA(H0AA), C5(H5), C6(H6), C7(H7), C23(H23), C45(H45), C46(H46),
 C47(H47), C48(H48), C49(H49), C45A(H45A), C46A(H46A), C47A(H47A), C48A(H48A),
 C49A(H49A), C13A(H13A), C14A(H14A), C15A(H15A), C39A(H39A), C40A(H40A),
 C41A(H41A), C42A(H42A), C43A(H43A)
7.d Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C21(H21A,H21B,H21C), C22(H22A,H22B,
 H22C), C18A(H18D,H18E,H18F), C19A(H19D,H19E,H19F), C21A(H21D,H21E,H21F),
 C22A(H22D,H22E,H22F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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
Yb1 Yb 0.37694(3) 0.52767(4) 0.49550(2) 0.0446(2) Uani 1 1 d . . . . .
S1 S 0.3081(3) 0.3693(3) 0.4334(2) 0.0859(12) Uani 1 1 d D U . . .
C38 C 0.2886(10) 0.2699(14) 0.4866(8) 0.077(3) Uani 0.32(2) 1 d D U P A 1
C39 C 0.316(2) 0.1739(16) 0.4779(14) 0.082(4) Uani 0.32(2) 1 d D U P A 1
H39 H 0.345306 0.159817 0.444334 0.098 Uiso 0.32(2) 1 calc R U P A 1
C40 C 0.257(2) 0.120(2) 0.5696(15) 0.088(4) Uani 0.32(2) 1 d D U P A 1
H40 H 0.246874 0.069033 0.597022 0.105 Uiso 0.32(2) 1 calc R U P A 1
C41 C 0.230(3) 0.217(3) 0.5778(15) 0.085(4) Uani 0.32(2) 1 d D U P A 1
H41 H 0.200511 0.231586 0.611276 0.102 Uiso 0.32(2) 1 calc R U P A 1
C42 C 0.302(3) 0.100(2) 0.5173(17) 0.087(4) Uani 0.32(2) 1 d D U P A 1
H42 H 0.321015 0.035744 0.510743 0.104 Uiso 0.32(2) 1 calc R U P A 1
C43 C 0.245(2) 0.291(2) 0.5367(12) 0.080(3) Uani 0.32(2) 1 d D U P A 1
H43 H 0.226430 0.356520 0.542542 0.096 Uiso 0.32(2) 1 calc R U P A 1
O1 O 0.4949(5) 0.4438(6) 0.5457(4) 0.052(2) Uani 1 1 d . . . . .
O2 O 0.4132(6) 0.6817(7) 0.5471(4) 0.072(2) Uani 1 1 d D U . . .
C34 C 0.3567(12) 0.7664(14) 0.5512(10) 0.086(4) Uani 0.825(13) 1 d D U P B 1
H34A H 0.333192 0.788662 0.509977 0.103 Uiso 0.825(13) 1 calc R U P B 1
H34B H 0.310183 0.747695 0.573895 0.103 Uiso 0.825(13) 1 calc R U P B 1
C35 C 0.4066(12) 0.8444(14) 0.5832(9) 0.086(4) Uani 0.825(13) 1 d D U P B 1
H35A H 0.371467 0.889766 0.603913 0.103 Uiso 0.825(13) 1 calc R U P B 1
H35B H 0.437166 0.882428 0.555050 0.103 Uiso 0.825(13) 1 calc R U P B 1
C36 C 0.4697(13) 0.7838(14) 0.6317(9) 0.081(3) Uani 0.825(13) 1 d D U P B 1
H36A H 0.526770 0.811071 0.634228 0.098 Uiso 0.825(13) 1 calc R U P B 1
H36B H 0.451312 0.786518 0.672650 0.098 Uiso 0.825(13) 1 calc R U P B 1
C37 C 0.4675(12) 0.6805(14) 0.6086(8) 0.082(3) Uani 0.825(13) 1 d D U P B 1
H37A H 0.443454 0.635985 0.637203 0.099 Uiso 0.825(13) 1 calc R U P B 1
H37B H 0.524501 0.657554 0.604108 0.099 Uiso 0.825(13) 1 calc R U P B 1
N1 N 0.3848(6) 0.4228(9) 0.6421(4) 0.055(3) Uani 1 1 d . . . . .
N2 N 0.6019(6) 0.3793(8) 0.6069(4) 0.051(2) Uani 1 1 d D U . . .
C11 C 0.6445(7) 0.3378(13) 0.6645(6) 0.057(3) Uani 0.36(2) 1 d D U P C 1
C12 C 0.6883(11) 0.4037(16) 0.7089(7) 0.061(3) Uani 0.36(2) 1 d D U P C 1
C13 C 0.7293(15) 0.361(2) 0.7646(8) 0.064(3) Uani 0.36(2) 1 d D U P C 1
H13 H 0.758678 0.402610 0.794677 0.076 Uiso 0.36(2) 1 calc R U P C 1
C14 C 0.7259(16) 0.259(2) 0.7744(10) 0.064(3) Uani 0.36(2) 1 d D U P C 1
H14 H 0.753092 0.231721 0.811215 0.077 Uiso 0.36(2) 1 calc R U P C 1
C15 C 0.6833(15) 0.1966(18) 0.7310(10) 0.064(3) Uani 0.36(2) 1 d D U P C 1
H15 H 0.682351 0.128118 0.739272 0.077 Uiso 0.36(2) 1 calc R U P C 1
C16 C 0.6413(11) 0.2315(14) 0.6752(9) 0.062(3) Uani 0.36(2) 1 d D U P C 1
C17 C 0.5951(15) 0.1597(17) 0.6288(13) 0.067(4) Uani 0.36(2) 1 d D U P C 1
H17 H 0.565281 0.197754 0.593947 0.080 Uiso 0.36(2) 1 calc R U P C 1
C18 C 0.527(2) 0.102(3) 0.665(2) 0.082(8) Uani 0.36(2) 1 d D U P C 1
H18A H 0.553654 0.045612 0.686705 0.123 Uiso 0.36(2) 1 calc R U P C 1
H18B H 0.480699 0.078790 0.634940 0.123 Uiso 0.36(2) 1 calc R U P C 1
H18C H 0.505354 0.147014 0.693400 0.123 Uiso 0.36(2) 1 calc R U P C 1
C19 C 0.650(2) 0.083(2) 0.6048(18) 0.077(6) Uani 0.36(2) 1 d D U P C 1
H19A H 0.674513 0.110353 0.570113 0.115 Uiso 0.36(2) 1 calc R U P C 1
H19B H 0.616542 0.025138 0.591590 0.115 Uiso 0.36(2) 1 calc R U P C 1
H19C H 0.694542 0.064502 0.636973 0.115 Uiso 0.36(2) 1 calc R U P C 1
C20 C 0.6923(16) 0.5153(17) 0.6985(11) 0.064(4) Uani 0.36(2) 1 d D U P C 1
H20 H 0.684079 0.527052 0.653548 0.077 Uiso 0.36(2) 1 calc R U P C 1
C21 C 0.619(2) 0.567(2) 0.7259(19) 0.077(6) Uani 0.36(2) 1 d D U P C 1
H21A H 0.566943 0.530120 0.713710 0.116 Uiso 0.36(2) 1 calc R U P C 1
H21B H 0.612429 0.634239 0.710617 0.116 Uiso 0.36(2) 1 calc R U P C 1
H21C H 0.630583 0.567512 0.770411 0.116 Uiso 0.36(2) 1 calc R U P C 1
C22 C 0.775(2) 0.561(2) 0.7241(19) 0.076(7) Uani 0.36(2) 1 d D U P C 1
H22A H 0.790303 0.540438 0.766462 0.115 Uiso 0.36(2) 1 calc R U P C 1
H22B H 0.770753 0.633102 0.722330 0.115 Uiso 0.36(2) 1 calc R U P C 1
H22C H 0.818758 0.539698 0.699858 0.115 Uiso 0.36(2) 1 calc R U P C 1
N3 N 0.2291(6) 0.5865(9) 0.5122(5) 0.060(2) Uani 1 1 d D U . . .
C24 C 0.1568(9) 0.6175(14) 0.4641(7) 0.067(3) Uani 0.630(17) 1 d D U P D 1
C25 C 0.1932(9) 0.6410(15) 0.4038(7) 0.069(3) Uani 0.630(17) 1 d D U P D 1
H25A H 0.223673 0.582940 0.391039 0.083 Uiso 0.630(17) 1 calc R U P D 1
H25B H 0.233010 0.696475 0.410499 0.083 Uiso 0.630(17) 1 calc R U P D 1
C26 C 0.1210(11) 0.6687(19) 0.3524(9) 0.075(3) Uani 0.630(17) 1 d D U P D 1
H26 H 0.145746 0.682909 0.314169 0.090 Uiso 0.630(17) 1 calc R U P D 1
C27 C 0.0594(12) 0.583(2) 0.3400(9) 0.077(4) Uani 0.630(17) 1 d D U P D 1
H27A H 0.015438 0.600421 0.306317 0.093 Uiso 0.630(17) 1 calc R U P D 1
H27B H 0.088998 0.523920 0.327583 0.093 Uiso 0.630(17) 1 calc R U P D 1
C28 C 0.0199(12) 0.560(2) 0.3972(9) 0.075(3) Uani 0.630(17) 1 d D U P D 1
H28 H -0.022044 0.506204 0.389101 0.090 Uiso 0.630(17) 1 calc R U P D 1
C29 C -0.0224(12) 0.655(2) 0.4210(11) 0.079(4) Uani 0.630(17) 1 d D U P D 1
H29A H -0.069925 0.674085 0.390563 0.094 Uiso 0.630(17) 1 calc R U P D 1
H29B H -0.044912 0.638011 0.459199 0.094 Uiso 0.630(17) 1 calc R U P D 1
C30 C 0.0375(12) 0.745(2) 0.4332(11) 0.078(3) Uani 0.630(17) 1 d D U P D 1
H30 H 0.008440 0.804859 0.445582 0.094 Uiso 0.630(17) 1 calc R U P D 1
C31 C 0.0766(13) 0.760(2) 0.3701(10) 0.078(3) Uani 0.630(17) 1 d D U P D 1
H31A H 0.031255 0.776283 0.337211 0.093 Uiso 0.630(17) 1 calc R U P D 1
H31B H 0.116273 0.815349 0.374574 0.093 Uiso 0.630(17) 1 calc R U P D 1
C32 C 0.0936(10) 0.5277(16) 0.4509(8) 0.068(3) Uani 0.630(17) 1 d D U P D 1
H32A H 0.069267 0.510506 0.488334 0.082 Uiso 0.630(17) 1 calc R U P D 1
H32B H 0.123370 0.469372 0.437856 0.082 Uiso 0.630(17) 1 calc R U P D 1
C33 C 0.1094(11) 0.7100(16) 0.4830(9) 0.073(3) Uani 0.630(17) 1 d D U P D 1
H33A H 0.149684 0.764563 0.491893 0.087 Uiso 0.630(17) 1 calc R U P D 1
H33B H 0.085439 0.695123 0.520999 0.087 Uiso 0.630(17) 1 calc R U P D 1
C0AA C 0.1943(7) 0.4684(11) 0.7096(6) 0.058(3) Uani 1 1 d . . . . .
H0AA H 0.144162 0.504132 0.698750 0.070 Uiso 1 1 calc R U . . .
C1 C 0.3450(7) 0.4814(9) 0.5940(5) 0.049(3) Uani 1 1 d . . . . .
C2 C 0.2677(7) 0.5131(9) 0.6119(6) 0.049(3) Uani 1 1 d . . . . .
C3 C 0.2577(7) 0.4699(10) 0.6718(6) 0.052(3) Uani 1 1 d . . . . .
C5 C 0.2061(9) 0.4134(12) 0.7639(6) 0.068(4) Uani 1 1 d . . . . .
H5 H 0.163661 0.413687 0.789758 0.081 Uiso 1 1 calc R U . . .
C6 C 0.2792(10) 0.3579(12) 0.7811(6) 0.074(4) Uani 1 1 d . . . . .
H6 H 0.285607 0.321679 0.818107 0.089 Uiso 1 1 calc R U . . .
C7 C 0.3430(9) 0.3567(10) 0.7426(6) 0.062(4) Uani 1 1 d . . . . .
H7 H 0.392174 0.319010 0.752814 0.075 Uiso 1 1 calc R U . . .
C8 C 0.3313(7) 0.4127(10) 0.6890(5) 0.049(3) Uani 1 1 d . . . . .
C9 C 0.4553(9) 0.3573(12) 0.6375(7) 0.075(4) Uani 1 1 d . . . . .
H9A H 0.433321 0.293449 0.620870 0.090 Uiso 1 1 calc R U . . .
H9B H 0.483871 0.344901 0.679099 0.090 Uiso 1 1 calc R U . . .
C10 C 0.5215(7) 0.3952(9) 0.5971(5) 0.049(3) Uani 1 1 d . . . . .
C23 C 0.2098(7) 0.5651(10) 0.5674(6) 0.052(3) Uani 1 1 d . . . . .
H23 H 0.156998 0.584137 0.577910 0.063 Uiso 1 1 calc R U . . .
Cl1 Cl 0.0019(14) 0.6754(16) 0.6909(10) 0.256(8) Uani 0.519(13) 1 d D U P E 1
C44 C -0.0180(12) 0.775(2) 0.6512(10) 0.236(7) Uani 0.519(13) 1 d D U P E 1
C45 C -0.0890(19) 0.779(3) 0.6063(16) 0.234(7) Uani 0.519(13) 1 d D U P E 1
H45 H -0.124867 0.724120 0.599491 0.281 Uiso 0.519(13) 1 calc R U P E 1
C46 C -0.106(3) 0.867(3) 0.5716(19) 0.234(8) Uani 0.519(13) 1 d D U P E 1
H46 H -0.153832 0.869476 0.541562 0.281 Uiso 0.519(13) 1 calc R U P E 1
C47 C -0.053(3) 0.949(3) 0.5816(18) 0.236(8) Uani 0.519(13) 1 d D U P E 1
H47 H -0.064485 1.007395 0.558309 0.283 Uiso 0.519(13) 1 calc R U P E 1
C48 C 0.018(3) 0.945(2) 0.627(2) 0.236(7) Uani 0.519(13) 1 d D U P E 1
H48 H 0.054006 1.000143 0.633428 0.284 Uiso 0.519(13) 1 calc R U P E 1
C49 C 0.035(2) 0.858(2) 0.6612(17) 0.235(7) Uani 0.519(13) 1 d D U P E 1
H49 H 0.082994 0.854844 0.691178 0.282 Uiso 0.519(13) 1 calc R U P E 1
Cl1A Cl 0.1023(15) 0.9755(16) 0.5984(11) 0.259(8) Uani 0.481(13) 1 d D U P E 2
C44A C 0.0385(16) 0.8887(19) 0.6125(11) 0.236(7) Uani 0.481(13) 1 d D U P E 2
C45A C -0.0417(19) 0.882(3) 0.5782(19) 0.235(7) Uani 0.481(13) 1 d D U P E 2
H45A H -0.058239 0.928768 0.546933 0.282 Uiso 0.481(13) 1 calc R U P E 2
C46A C -0.097(2) 0.806(3) 0.591(2) 0.235(7) Uani 0.481(13) 1 d D U P E 2
H46A H -0.150958 0.802054 0.567832 0.282 Uiso 0.481(13) 1 calc R U P E 2
C47A C -0.073(3) 0.737(3) 0.637(2) 0.236(7) Uani 0.481(13) 1 d D U P E 2
H47A H -0.110118 0.685992 0.645518 0.284 Uiso 0.481(13) 1 calc R U P E 2
C48A C 0.008(3) 0.743(3) 0.672(2) 0.237(7) Uani 0.481(13) 1 d D U P E 2
H48A H 0.024180 0.696989 0.702927 0.285 Uiso 0.481(13) 1 calc R U P E 2
C49A C 0.063(2) 0.819(3) 0.6591(16) 0.235(7) Uani 0.481(13) 1 d D U P E 2
H49A H 0.116601 0.823393 0.682056 0.283 Uiso 0.481(13) 1 calc R U P E 2
C11A C 0.6356(12) 0.3282(11) 0.6638(6) 0.056(3) Uani 0.64(2) 1 d D U P C 2
C12A C 0.6673(13) 0.3885(13) 0.7158(7) 0.059(3) Uani 0.64(2) 1 d D U P C 2
C13A C 0.7046(14) 0.3387(15) 0.7698(8) 0.064(3) Uani 0.64(2) 1 d D U P C 2
H13A H 0.725394 0.375643 0.804928 0.077 Uiso 0.64(2) 1 calc R U P C 2
C14A C 0.7105(15) 0.2347(15) 0.7708(8) 0.065(3) Uani 0.64(2) 1 d D U P C 2
H14A H 0.734407 0.202650 0.806969 0.078 Uiso 0.64(2) 1 calc R U P C 2
C15A C 0.6818(14) 0.1786(13) 0.7198(8) 0.064(3) Uani 0.64(2) 1 d D U P C 2
H15A H 0.688520 0.109268 0.721828 0.077 Uiso 0.64(2) 1 calc R U P C 2
C16A C 0.6431(13) 0.2210(12) 0.6649(8) 0.062(3) Uani 0.64(2) 1 d D U P C 2
C17A C 0.6183(12) 0.1556(14) 0.6086(10) 0.068(3) Uani 0.64(2) 1 d D U P C 2
H17A H 0.596933 0.197593 0.572898 0.082 Uiso 0.64(2) 1 calc R U P C 2
C18A C 0.5437(14) 0.0832(18) 0.6259(13) 0.082(5) Uani 0.64(2) 1 d D U P C 2
H18D H 0.523746 0.042073 0.590666 0.124 Uiso 0.64(2) 1 calc R U P C 2
H18E H 0.497591 0.123139 0.637092 0.124 Uiso 0.64(2) 1 calc R U P C 2
H18F H 0.565249 0.041056 0.660297 0.124 Uiso 0.64(2) 1 calc R U P C 2
C19A C 0.6881(16) 0.0907(17) 0.5924(11) 0.079(6) Uani 0.64(2) 1 d D U P C 2
H19D H 0.707955 0.048572 0.627159 0.119 Uiso 0.64(2) 1 calc R U P C 2
H19E H 0.733997 0.131854 0.582114 0.119 Uiso 0.64(2) 1 calc R U P C 2
H19F H 0.667426 0.049513 0.557301 0.119 Uiso 0.64(2) 1 calc R U P C 2
C20A C 0.6609(13) 0.5011(14) 0.7138(9) 0.063(4) Uani 0.64(2) 1 d D U P C 2
H20A H 0.648980 0.520845 0.670018 0.076 Uiso 0.64(2) 1 calc R U P C 2
C21A C 0.5849(16) 0.5351(17) 0.7461(12) 0.076(6) Uani 0.64(2) 1 d D U P C 2
H21D H 0.589275 0.505921 0.786866 0.113 Uiso 0.64(2) 1 calc R U P C 2
H21E H 0.532910 0.513516 0.722107 0.113 Uiso 0.64(2) 1 calc R U P C 2
H21F H 0.585097 0.606968 0.749481 0.113 Uiso 0.64(2) 1 calc R U P C 2
C22A C 0.7401(15) 0.5539(16) 0.7406(11) 0.079(5) Uani 0.64(2) 1 d D U P C 2
H22D H 0.737125 0.623115 0.728055 0.119 Uiso 0.64(2) 1 calc R U P C 2
H22E H 0.788374 0.522730 0.725836 0.119 Uiso 0.64(2) 1 calc R U P C 2
H22F H 0.745994 0.549890 0.785131 0.119 Uiso 0.64(2) 1 calc R U P C 2
C24A C 0.1599(10) 0.6385(15) 0.4700(8) 0.068(3) Uani 0.370(17) 1 d D U P D 2
C25A C 0.1936(12) 0.6624(18) 0.4087(8) 0.070(3) Uani 0.370(17) 1 d D U P D 2
H25C H 0.212375 0.600982 0.390623 0.084 Uiso 0.370(17) 1 calc R U P D 2
H25D H 0.242053 0.707284 0.416386 0.084 Uiso 0.370(17) 1 calc R U P D 2
C26A C 0.1234(16) 0.712(2) 0.3633(11) 0.075(3) Uani 0.370(17) 1 d D U P D 2
H26A H 0.146326 0.726087 0.324314 0.090 Uiso 0.370(17) 1 calc R U P D 2
C27A C 0.0485(16) 0.642(3) 0.3496(11) 0.077(3) Uani 0.370(17) 1 d D U P D 2
H27C H 0.005688 0.673212 0.319499 0.092 Uiso 0.370(17) 1 calc R U P D 2
H27D H 0.066620 0.580229 0.331906 0.092 Uiso 0.370(17) 1 calc R U P D 2
C28A C 0.0117(14) 0.621(3) 0.4080(13) 0.077(3) Uani 0.370(17) 1 d D U P D 2
H28A H -0.038625 0.577546 0.399235 0.092 Uiso 0.370(17) 1 calc R U P D 2
C29A C -0.0115(14) 0.718(3) 0.4401(15) 0.079(4) Uani 0.370(17) 1 d D U P D 2
H29C H -0.057257 0.751531 0.413658 0.095 Uiso 0.370(17) 1 calc R U P D 2
H29D H -0.032570 0.701420 0.478791 0.095 Uiso 0.370(17) 1 calc R U P D 2
C30A C 0.0625(19) 0.792(2) 0.4540(13) 0.077(3) Uani 0.370(17) 1 d D U P D 2
H30A H 0.045237 0.855540 0.471800 0.093 Uiso 0.370(17) 1 calc R U P D 2
C31A C 0.0968(18) 0.808(2) 0.3891(14) 0.078(4) Uani 0.370(17) 1 d D U P D 2
H31C H 0.052503 0.837933 0.359973 0.093 Uiso 0.370(17) 1 calc R U P D 2
H31D H 0.144859 0.853420 0.394432 0.093 Uiso 0.370(17) 1 calc R U P D 2
C32A C 0.0827(11) 0.5657(19) 0.4554(11) 0.070(3) Uani 0.370(17) 1 d D U P D 2
H32C H 0.059693 0.548817 0.493465 0.085 Uiso 0.370(17) 1 calc R U P D 2
H32D H 0.100785 0.504167 0.437122 0.085 Uiso 0.370(17) 1 calc R U P D 2
C33A C 0.1311(15) 0.7365(17) 0.4974(10) 0.073(3) Uani 0.370(17) 1 d D U P D 2
H33C H 0.180066 0.780235 0.506824 0.087 Uiso 0.370(17) 1 calc R U P D 2
H33D H 0.109117 0.721903 0.536128 0.087 Uiso 0.370(17) 1 calc R U P D 2
C34A C 0.375(3) 0.720(4) 0.600(2) 0.083(3) Uani 0.175(13) 1 d D U P B 2
H34C H 0.313900 0.723204 0.589655 0.099 Uiso 0.175(13) 1 calc R U P B 2
H34D H 0.389189 0.677175 0.635429 0.099 Uiso 0.175(13) 1 calc R U P B 2
C35A C 0.409(4) 0.819(4) 0.613(3) 0.084(4) Uani 0.175(13) 1 d D U P B 2
H35C H 0.409013 0.835823 0.655984 0.101 Uiso 0.175(13) 1 calc R U P B 2
H35D H 0.376475 0.868747 0.586988 0.101 Uiso 0.175(13) 1 calc R U P B 2
C36A C 0.502(3) 0.810(4) 0.595(4) 0.083(4) Uani 0.175(13) 1 d D U P B 2
H36C H 0.516773 0.868487 0.572594 0.100 Uiso 0.175(13) 1 calc R U P B 2
H36D H 0.542718 0.803198 0.632714 0.100 Uiso 0.175(13) 1 calc R U P B 2
C37A C 0.5025(18) 0.720(4) 0.557(3) 0.080(4) Uani 0.175(13) 1 d D U P B 2
H37C H 0.540165 0.669342 0.577849 0.096 Uiso 0.175(13) 1 calc R U P B 2
H37D H 0.521797 0.735751 0.517488 0.096 Uiso 0.175(13) 1 calc R U P B 2
C38A C 0.3068(8) 0.2717(11) 0.4912(6) 0.073(3) Uani 0.68(2) 1 d D U P A 2
C39A C 0.3587(14) 0.1892(14) 0.4903(8) 0.082(3) Uani 0.68(2) 1 d D U P A 2
H39A H 0.394645 0.183561 0.459834 0.099 Uiso 0.68(2) 1 calc R U P A 2
C40A C 0.3030(15) 0.1234(16) 0.5807(9) 0.089(4) Uani 0.68(2) 1 d D U P A 2
H40A H 0.302349 0.073088 0.610345 0.107 Uiso 0.68(2) 1 calc R U P A 2
C41A C 0.2514(15) 0.2065(15) 0.5811(9) 0.086(4) Uani 0.68(2) 1 d D U P A 2
H41A H 0.215329 0.212872 0.611484 0.103 Uiso 0.68(2) 1 calc R U P A 2
C42A C 0.3579(16) 0.1169(16) 0.5330(10) 0.088(4) Uani 0.68(2) 1 d D U P A 2
H42A H 0.393352 0.061446 0.531829 0.105 Uiso 0.68(2) 1 calc R U P A 2
C43A C 0.2530(12) 0.2804(14) 0.5366(8) 0.079(3) Uani 0.68(2) 1 d D U P A 2
H43A H 0.217864 0.336293 0.537060 0.095 Uiso 0.68(2) 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
Yb1 Yb1 3.9484(15) 3_666 ?
Yb1 S1 2.659(4) . ?
Yb1 O1 2.323(7) . ?
Yb1 O1 2.352(7) 3_666 ?
Yb1 O2 2.371(9) . ?
Yb1 N2 2.602(9) 3_666 ?
Yb1 N3 2.539(10) . ?
Yb1 C1 2.340(11) . ?
Yb1 C10 2.918(11) 3_666 ?
S1 C38 1.809(16) . ?
S1 C38A 1.808(16) . ?
C38 C39 1.37(2) . ?
C38 C43 1.39(2) . ?
C39 H39 0.9300 . ?
C39 C42 1.34(2) . ?
C40 H40 0.9300 . ?
C40 C41 1.38(2) . ?
C40 C42 1.44(3) . ?
C41 H41 0.9300 . ?
C41 C43 1.38(2) . ?
C42 H42 0.9300 . ?
C43 H43 0.9300 . ?
O1 C10 1.312(13) . ?
O2 C34 1.449(19) . ?
O2 C37 1.492(18) . ?
O2 C34A 1.45(2) . ?
O2 C37A 1.49(2) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 C35 1.43(2) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C36 1.58(2) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 C37 1.46(2) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
N1 C1 1.387(14) . ?
N1 C8 1.413(14) . ?
N1 C9 1.430(16) . ?
N2 C11 1.450(15) . ?
N2 C10 1.283(14) . ?
N2 C11A 1.448(15) . ?
C11 C12 1.42(2) . ?
C11 C16 1.436(19) . ?
C12 C13 1.41(2) . ?
C12 C20 1.51(2) . ?
C13 H13 0.9300 . ?
C13 C14 1.39(2) . ?
C14 H14 0.9300 . ?
C14 C15 1.36(2) . ?
C15 H15 0.9300 . ?
C15 C16 1.384(18) . ?
C16 C17 1.51(2) . ?
C17 H17 0.9800 . ?
C17 C18 1.61(3) . ?
C17 C19 1.48(2) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20 0.9800 . ?
C20 C21 1.54(2) . ?
C20 C22 1.49(3) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
N3 C24 1.505(16) . ?
N3 C23 1.305(14) . ?
N3 C24A 1.503(16) . ?
C24 C25 1.529(19) . ?
C24 C32 1.56(2) . ?
C24 C33 1.53(2) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C26 1.536(19) . ?
C26 H26 0.9800 . ?
C26 C27 1.50(3) . ?
C26 C31 1.48(3) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C28 1.49(2) . ?
C28 H28 0.9800 . ?
C28 C29 1.54(3) . ?
C28 C32 1.60(2) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.53(3) . ?
C30 H30 0.9800 . ?
C30 C31 1.58(2) . ?
C30 C33 1.54(2) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C0AA H0AA 0.9300 . ?
C0AA C3 1.377(16) . ?
C0AA C5 1.378(18) . ?
C1 C2 1.397(16) . ?
C2 C3 1.447(16) . ?
C2 C23 1.423(16) . ?
C3 C8 1.402(17) . ?
C5 H5 0.9300 . ?
C5 C6 1.38(2) . ?
C6 H6 0.9300 . ?
C6 C7 1.392(18) . ?
C7 H7 0.9300 . ?
C7 C8 1.372(16) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.536(16) . ?
C23 H23 0.9300 . ?
Cl1 C44 1.59(3) . ?
C44 C45 1.391(9) . ?
C44 C49 1.389(9) . ?
C45 H45 0.9300 . ?
C45 C46 1.391(9) . ?
C46 H46 0.9300 . ?
C46 C47 1.389(9) . ?
C47 H47 0.9300 . ?
C47 C48 1.393(9) . ?
C48 H48 0.9300 . ?
C48 C49 1.389(9) . ?
C49 H49 0.9300 . ?
Cl1A C44A 1.59(3) . ?
C44A C45A 1.390(12) . ?
C44A C49A 1.390(12) . ?
C45A H45A 0.9300 . ?
C45A C46A 1.390(12) . ?
C46A H46A 0.9300 . ?
C46A C47A 1.386(12) . ?
C47A H47A 0.9300 . ?
C47A C48A 1.396(12) . ?
C48A H48A 0.9300 . ?
C48A C49A 1.385(12) . ?
C49A H49A 0.9300 . ?
C11A C12A 1.423(19) . ?
C11A C16A 1.432(19) . ?
C12A C13A 1.408(19) . ?
C12A C20A 1.50(2) . ?
C13A H13A 0.9300 . ?
C13A C14A 1.39(2) . ?
C14A H14A 0.9300 . ?
C14A C15A 1.36(2) . ?
C15A H15A 0.9300 . ?
C15A C16A 1.387(18) . ?
C16A C17A 1.51(2) . ?
C17A H17A 0.9800 . ?
C17A C18A 1.61(2) . ?
C17A C19A 1.48(2) . ?
C18A H18D 0.9600 . ?
C18A H18E 0.9600 . ?
C18A H18F 0.9600 . ?
C19A H19D 0.9600 . ?
C19A H19E 0.9600 . ?
C19A H19F 0.9600 . ?
C20A H20A 0.9800 . ?
C20A C21A 1.54(2) . ?
C20A C22A 1.49(2) . ?
C21A H21D 0.9600 . ?
C21A H21E 0.9600 . ?
C21A H21F 0.9600 . ?
C22A H22D 0.9600 . ?
C22A H22E 0.9600 . ?
C22A H22F 0.9600 . ?
C24A C25A 1.528(19) . ?
C24A C32A 1.56(2) . ?
C24A C33A 1.53(2) . ?
C25A H25C 0.9700 . ?
C25A H25D 0.9700 . ?
C25A C26A 1.537(19) . ?
C26A H26A 0.9800 . ?
C26A C27A 1.50(3) . ?
C26A C31A 1.47(3) . ?
C27A H27C 0.9700 . ?
C27A H27D 0.9700 . ?
C27A C28A 1.49(2) . ?
C28A H28A 0.9800 . ?
C28A C29A 1.54(3) . ?
C28A C32A 1.60(2) . ?
C29A H29C 0.9700 . ?
C29A H29D 0.9700 . ?
C29A C30A 1.53(3) . ?
C30A H30A 0.9800 . ?
C30A C31A 1.58(2) . ?
C30A C33A 1.54(2) . ?
C31A H31C 0.9700 . ?
C31A H31D 0.9700 . ?
C32A H32C 0.9700 . ?
C32A H32D 0.9700 . ?
C33A H33C 0.9700 . ?
C33A H33D 0.9700 . ?
C34A H34C 0.9700 . ?
C34A H34D 0.9700 . ?
C34A C35A 1.43(2) . ?
C35A H35C 0.9700 . ?
C35A H35D 0.9700 . ?
C35A C36A 1.57(2) . ?
C36A H36C 0.9700 . ?
C36A H36D 0.9700 . ?
C36A C37A 1.46(2) . ?
C37A H37C 0.9700 . ?
C37A H37D 0.9700 . ?
C38A C39A 1.37(2) . ?
C38A C43A 1.39(2) . ?
C39A H39A 0.9300 . ?
C39A C42A 1.34(2) . ?
C40A H40A 0.9300 . ?
C40A C41A 1.38(2) . ?
C40A C42A 1.44(3) . ?
C41A H41A 0.9300 . ?
C41A C43A 1.38(2) . ?
C42A H42A 0.9300 . ?
C43A H43A 0.9300 . ?

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
S1 Yb1 Yb1 102.42(10) . 3_666 ?
S1 Yb1 C10 99.0(3) . 3_666 ?
O1 Yb1 Yb1 32.61(18) . 3_666 ?
O1 Yb1 Yb1 32.16(17) 3_666 3_666 ?
O1 Yb1 S1 104.7(2) 3_666 . ?
O1 Yb1 S1 96.3(2) . . ?
O1 Yb1 O1 64.8(3) . 3_666 ?
O1 Yb1 O2 82.6(3) 3_666 . ?
O1 Yb1 O2 93.6(3) . . ?
O1 Yb1 N2 116.4(3) . 3_666 ?
O1 Yb1 N2 52.2(3) 3_666 3_666 ?
O1 Yb1 N3 149.5(3) 3_666 . ?
O1 Yb1 N3 141.5(3) . . ?
O1 Yb1 C1 72.6(3) . . ?
O1 Yb1 C10 26.1(3) 3_666 3_666 ?
O1 Yb1 C10 90.6(3) . 3_666 ?
O2 Yb1 Yb1 87.7(2) . 3_666 ?
O2 Yb1 S1 169.6(2) . . ?
O2 Yb1 N2 86.6(3) . 3_666 ?
O2 Yb1 N3 80.7(3) . . ?
O2 Yb1 C10 84.2(3) . 3_666 ?
N2 Yb1 Yb1 84.0(2) 3_666 3_666 ?
N2 Yb1 S1 92.0(3) 3_666 . ?
N2 Yb1 C10 26.1(3) 3_666 3_666 ?
N3 Yb1 Yb1 166.8(3) . 3_666 ?
N3 Yb1 S1 89.5(3) . . ?
N3 Yb1 N2 101.4(3) . 3_666 ?
N3 Yb1 C10 126.2(3) . 3_666 ?
C1 Yb1 Yb1 103.5(3) . 3_666 ?
C1 Yb1 S1 97.5(3) . . ?
C1 Yb1 O1 133.4(3) . 3_666 ?
C1 Yb1 O2 82.2(4) . . ?
C1 Yb1 N2 166.2(4) . 3_666 ?
C1 Yb1 N3 68.8(4) . . ?
C1 Yb1 C10 157.6(4) . 3_666 ?
C10 Yb1 Yb1 58.1(2) 3_666 3_666 ?
C38 S1 Yb1 110.4(6) . . ?
C38A S1 Yb1 105.0(3) . . ?
C39 C38 S1 120.7(14) . . ?
C39 C38 C43 119.9(16) . . ?
C43 C38 S1 119.4(13) . . ?
C38 C39 H39 119.7 . . ?
C42 C39 C38 120.7(19) . . ?
C42 C39 H39 119.7 . . ?
C41 C40 H40 121.0 . . ?
C41 C40 C42 118(2) . . ?
C42 C40 H40 121.0 . . ?
C40 C41 H41 119.8 . . ?
C40 C41 C43 120.3(19) . . ?
C43 C41 H41 119.8 . . ?
C39 C42 C40 121(2) . . ?
C39 C42 H42 119.6 . . ?
C40 C42 H42 119.6 . . ?
C38 C43 H43 119.8 . . ?
C41 C43 C38 120.3(17) . . ?
C41 C43 H43 119.8 . . ?
Yb1 O1 Yb1 115.2(3) . 3_666 ?
C10 O1 Yb1 101.8(6) . 3_666 ?
C10 O1 Yb1 141.9(7) . . ?
C34 O2 Yb1 126.0(9) . . ?
C34 O2 C37 104.1(12) . . ?
C37 O2 Yb1 119.3(9) . . ?
C34A O2 Yb1 125.3(18) . . ?
C34A O2 C37A 104.3(15) . . ?
C37A O2 Yb1 121.9(18) . . ?
O2 C34 H34A 110.4 . . ?
O2 C34 H34B 110.4 . . ?
H34A C34 H34B 108.6 . . ?
C35 C34 O2 106.7(15) . . ?
C35 C34 H34A 110.4 . . ?
C35 C34 H34B 110.4 . . ?
C34 C35 H35A 111.3 . . ?
C34 C35 H35B 111.3 . . ?
C34 C35 C36 102.5(16) . . ?
H35A C35 H35B 109.2 . . ?
C36 C35 H35A 111.3 . . ?
C36 C35 H35B 111.3 . . ?
C35 C36 H36A 110.6 . . ?
C35 C36 H36B 110.6 . . ?
H36A C36 H36B 108.8 . . ?
C37 C36 C35 105.6(14) . . ?
C37 C36 H36A 110.6 . . ?
C37 C36 H36B 110.6 . . ?
O2 C37 H37A 110.5 . . ?
O2 C37 H37B 110.5 . . ?
C36 C37 O2 106.3(14) . . ?
C36 C37 H37A 110.5 . . ?
C36 C37 H37B 110.5 . . ?
H37A C37 H37B 108.7 . . ?
C1 N1 C8 109.7(9) . . ?
C1 N1 C9 125.1(10) . . ?
C8 N1 C9 122.6(10) . . ?
C11 N2 Yb1 145.0(6) . 3_666 ?
C10 N2 Yb1 90.8(7) . 3_666 ?
C10 N2 C11 123.2(8) . . ?
C10 N2 C11A 117.9(12) . . ?
C12 C11 N2 118.8(13) . . ?
C12 C11 C16 121.7(12) . . ?
C16 C11 N2 119.5(13) . . ?
C11 C12 C20 122.5(14) . . ?
C13 C12 C11 117.7(15) . . ?
C13 C12 C20 119.8(15) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 C12 120.1(16) . . ?
C14 C13 H13 119.9 . . ?
C13 C14 H14 119.4 . . ?
C15 C14 C13 121.2(15) . . ?
C15 C14 H14 119.4 . . ?
C14 C15 H15 118.7 . . ?
C14 C15 C16 122.6(16) . . ?
C16 C15 H15 118.7 . . ?
C11 C16 C17 122.8(13) . . ?
C15 C16 C11 116.6(15) . . ?
C15 C16 C17 120.6(15) . . ?
C16 C17 H17 109.4 . . ?
C16 C17 C18 106.3(16) . . ?
C18 C17 H17 109.4 . . ?
C19 C17 C16 114.6(16) . . ?
C19 C17 H17 109.4 . . ?
C19 C17 C18 107.7(18) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C12 C20 H20 107.6 . . ?
C12 C20 C21 109.4(17) . . ?
C21 C20 H20 107.6 . . ?
C22 C20 C12 113.7(15) . . ?
C22 C20 H20 107.6 . . ?
C22 C20 C21 110.7(18) . . ?
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 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 N3 Yb1 128.3(8) . . ?
C23 N3 Yb1 113.2(8) . . ?
C23 N3 C24 116.7(10) . . ?
C23 N3 C24A 114.9(11) . . ?
C24A N3 Yb1 132.0(9) . . ?
N3 C24 C25 108.2(11) . . ?
N3 C24 C32 109.3(12) . . ?
N3 C24 C33 113.1(13) . . ?
C25 C24 C32 107.7(13) . . ?
C33 C24 C25 108.5(13) . . ?
C33 C24 C32 109.9(13) . . ?
C24 C25 H25A 109.7 . . ?
C24 C25 H25B 109.7 . . ?
C24 C25 C26 110.0(12) . . ?
H25A C25 H25B 108.2 . . ?
C26 C25 H25A 109.7 . . ?
C26 C25 H25B 109.7 . . ?
C25 C26 H26 108.5 . . ?
C27 C26 C25 110.7(16) . . ?
C27 C26 H26 108.5 . . ?
C31 C26 C25 110.1(17) . . ?
C31 C26 H26 108.5 . . ?
C31 C26 C27 110.5(17) . . ?
C26 C27 H27A 109.7 . . ?
C26 C27 H27B 109.7 . . ?
H27A C27 H27B 108.2 . . ?
C28 C27 C26 109.7(18) . . ?
C28 C27 H27A 109.7 . . ?
C28 C27 H27B 109.7 . . ?
C27 C28 H28 110.2 . . ?
C27 C28 C29 111(2) . . ?
C27 C28 C32 108.4(15) . . ?
C29 C28 H28 110.2 . . ?
C29 C28 C32 106.6(17) . . ?
C32 C28 H28 110.2 . . ?
C28 C29 H29A 108.7 . . ?
C28 C29 H29B 108.7 . . ?
H29A C29 H29B 107.6 . . ?
C30 C29 C28 114.1(17) . . ?
C30 C29 H29A 108.7 . . ?
C30 C29 H29B 108.7 . . ?
C29 C30 H30 112.6 . . ?
C29 C30 C31 105(2) . . ?
C29 C30 C33 105.9(17) . . ?
C31 C30 H30 112.6 . . ?
C33 C30 H30 112.6 . . ?
C33 C30 C31 108.0(14) . . ?
C26 C31 C30 111.9(17) . . ?
C26 C31 H31A 109.2 . . ?
C26 C31 H31B 109.2 . . ?
C30 C31 H31A 109.2 . . ?
C30 C31 H31B 109.2 . . ?
H31A C31 H31B 107.9 . . ?
C24 C32 C28 108.5(15) . . ?
C24 C32 H32A 110.0 . . ?
C24 C32 H32B 110.0 . . ?
C28 C32 H32A 110.0 . . ?
C28 C32 H32B 110.0 . . ?
H32A C32 H32B 108.4 . . ?
C24 C33 C30 113.5(17) . . ?
C24 C33 H33A 108.9 . . ?
C24 C33 H33B 108.9 . . ?
C30 C33 H33A 108.9 . . ?
C30 C33 H33B 108.9 . . ?
H33A C33 H33B 107.7 . . ?
C3 C0AA H0AA 120.4 . . ?
C3 C0AA C5 119.2(13) . . ?
C5 C0AA H0AA 120.4 . . ?
N1 C1 Yb1 134.7(8) . . ?
N1 C1 C2 106.9(10) . . ?
C2 C1 Yb1 118.4(8) . . ?
C1 C2 C3 109.3(10) . . ?
C1 C2 C23 118.0(11) . . ?
C23 C2 C3 131.8(11) . . ?
C0AA C3 C2 135.5(12) . . ?
C0AA C3 C8 118.6(12) . . ?
C8 C3 C2 105.8(10) . . ?
C0AA C5 H5 118.9 . . ?
C0AA C5 C6 122.1(13) . . ?
C6 C5 H5 118.9 . . ?
C5 C6 H6 120.3 . . ?
C5 C6 C7 119.3(13) . . ?
C7 C6 H6 120.3 . . ?
C6 C7 H7 120.9 . . ?
C8 C7 C6 118.2(13) . . ?
C8 C7 H7 120.9 . . ?
C3 C8 N1 108.2(10) . . ?
C7 C8 N1 129.3(12) . . ?
C7 C8 C3 122.5(11) . . ?
N1 C9 H9A 108.3 . . ?
N1 C9 H9B 108.3 . . ?
N1 C9 C10 115.8(11) . . ?
H9A C9 H9B 107.4 . . ?
C10 C9 H9A 108.3 . . ?
C10 C9 H9B 108.3 . . ?
O1 C10 Yb1 52.1(5) . 3_666 ?
O1 C10 C9 118.6(10) . . ?
N2 C10 Yb1 63.1(6) . 3_666 ?
N2 C10 O1 115.2(10) . . ?
N2 C10 C9 126.0(10) . . ?
C9 C10 Yb1 170.4(9) . 3_666 ?
N3 C23 C2 121.5(11) . . ?
N3 C23 H23 119.3 . . ?
C2 C23 H23 119.3 . . ?
C45 C44 Cl1 120.0(7) . . ?
C49 C44 Cl1 120.1(7) . . ?
C49 C44 C45 120.0(6) . . ?
C44 C45 H45 120.0 . . ?
C46 C45 C44 119.9(6) . . ?
C46 C45 H45 120.0 . . ?
C45 C46 H46 119.9 . . ?
C47 C46 C45 120.1(6) . . ?
C47 C46 H46 119.9 . . ?
C46 C47 H47 120.1 . . ?
C46 C47 C48 119.9(6) . . ?
C48 C47 H47 120.1 . . ?
C47 C48 H48 120.0 . . ?
C49 C48 C47 120.0(6) . . ?
C49 C48 H48 120.0 . . ?
C44 C49 H49 119.9 . . ?
C48 C49 C44 120.2(6) . . ?
C48 C49 H49 119.9 . . ?
C45A C44A Cl1A 120.1(8) . . ?
C45A C44A C49A 119.9(7) . . ?
C49A C44A Cl1A 120.0(8) . . ?
C44A C45A H45A 120.1 . . ?
C44A C45A C46A 119.8(8) . . ?
C46A C45A H45A 120.1 . . ?
C45A C46A H46A 119.9 . . ?
C47A C46A C45A 120.3(8) . . ?
C47A C46A H46A 119.9 . . ?
C46A C47A H47A 120.1 . . ?
C46A C47A C48A 119.8(8) . . ?
C48A C47A H47A 120.1 . . ?
C47A C48A H48A 120.0 . . ?
C49A C48A C47A 119.9(8) . . ?
C49A C48A H48A 120.0 . . ?
C44A C49A H49A 119.9 . . ?
C48A C49A C44A 120.2(8) . . ?
C48A C49A H49A 119.9 . . ?
C12A C11A N2 117.7(12) . . ?
C12A C11A C16A 121.9(12) . . ?
C16A C11A N2 120.2(12) . . ?
C11A C12A C20A 121.6(13) . . ?
C13A C12A C11A 117.5(14) . . ?
C13A C12A C20A 120.9(15) . . ?
C12A C13A H13A 119.9 . . ?
C14A C13A C12A 120.2(16) . . ?
C14A C13A H13A 119.9 . . ?
C13A C14A H14A 119.4 . . ?
C15A C14A C13A 121.3(14) . . ?
C15A C14A H14A 119.4 . . ?
C14A C15A H15A 118.7 . . ?
C14A C15A C16A 122.5(15) . . ?
C16A C15A H15A 118.7 . . ?
C11A C16A C17A 123.3(12) . . ?
C15A C16A C11A 116.6(14) . . ?
C15A C16A C17A 119.9(15) . . ?
C16A C17A H17A 109.7 . . ?
C16A C17A C18A 106.3(16) . . ?
C18A C17A H17A 109.7 . . ?
C19A C17A C16A 113.9(14) . . ?
C19A C17A H17A 109.7 . . ?
C19A C17A C18A 107.4(16) . . ?
C17A C18A H18D 109.5 . . ?
C17A C18A H18E 109.5 . . ?
C17A C18A H18F 109.5 . . ?
H18D C18A H18E 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
C17A C19A H19D 109.5 . . ?
C17A C19A H19E 109.5 . . ?
C17A C19A H19F 109.5 . . ?
H19D C19A H19E 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?
C12A C20A H20A 107.4 . . ?
C12A C20A C21A 109.6(16) . . ?
C21A C20A H20A 107.4 . . ?
C22A C20A C12A 114.1(14) . . ?
C22A C20A H20A 107.4 . . ?
C22A C20A C21A 110.7(16) . . ?
C20A C21A H21D 109.5 . . ?
C20A C21A H21E 109.5 . . ?
C20A C21A H21F 109.5 . . ?
H21D C21A H21E 109.5 . . ?
H21D C21A H21F 109.5 . . ?
H21E C21A H21F 109.5 . . ?
C20A C22A H22D 109.5 . . ?
C20A C22A H22E 109.5 . . ?
C20A C22A H22F 109.5 . . ?
H22D C22A H22E 109.5 . . ?
H22D C22A H22F 109.5 . . ?
H22E C22A H22F 109.5 . . ?
N3 C24A C25A 108.4(11) . . ?
N3 C24A C32A 109.2(13) . . ?
N3 C24A C33A 112.8(14) . . ?
C25A C24A C32A 107.8(14) . . ?
C33A C24A C25A 108.4(14) . . ?
C33A C24A C32A 110.1(14) . . ?
C24A C25A H25C 109.7 . . ?
C24A C25A H25D 109.7 . . ?
C24A C25A C26A 110.0(12) . . ?
H25C C25A H25D 108.2 . . ?
C26A C25A H25C 109.7 . . ?
C26A C25A H25D 109.7 . . ?
C25A C26A H26A 108.5 . . ?
C27A C26A C25A 110.4(17) . . ?
C27A C26A H26A 108.5 . . ?
C31A C26A C25A 110.2(18) . . ?
C31A C26A H26A 108.5 . . ?
C31A C26A C27A 110.5(17) . . ?
C26A C27A H27C 109.7 . . ?
C26A C27A H27D 109.7 . . ?
H27C C27A H27D 108.2 . . ?
C28A C27A C26A 109.7(19) . . ?
C28A C27A H27C 109.7 . . ?
C28A C27A H27D 109.7 . . ?
C27A C28A H28A 110.2 . . ?
C27A C28A C29A 111(2) . . ?
C27A C28A C32A 108.4(16) . . ?
C29A C28A H28A 110.2 . . ?
C29A C28A C32A 106.5(18) . . ?
C32A C28A H28A 110.2 . . ?
C28A C29A H29C 108.7 . . ?
C28A C29A H29D 108.7 . . ?
H29C C29A H29D 107.6 . . ?
C30A C29A C28A 114.3(17) . . ?
C30A C29A H29C 108.7 . . ?
C30A C29A H29D 108.7 . . ?
C29A C30A H30A 112.6 . . ?
C29A C30A C31A 104(2) . . ?
C29A C30A C33A 105.9(18) . . ?
C31A C30A H30A 112.6 . . ?
C33A C30A H30A 112.6 . . ?
C33A C30A C31A 108.0(14) . . ?
C26A C31A C30A 111.9(17) . . ?
C26A C31A H31C 109.2 . . ?
C26A C31A H31D 109.2 . . ?
C30A C31A H31C 109.2 . . ?
C30A C31A H31D 109.2 . . ?
H31C C31A H31D 107.9 . . ?
C24A C32A C28A 108.4(15) . . ?
C24A C32A H32C 110.0 . . ?
C24A C32A H32D 110.0 . . ?
C28A C32A H32C 110.0 . . ?
C28A C32A H32D 110.0 . . ?
H32C C32A H32D 108.4 . . ?
C24A C33A C30A 113.5(17) . . ?
C24A C33A H33C 108.9 . . ?
C24A C33A H33D 108.9 . . ?
C30A C33A H33C 108.9 . . ?
C30A C33A H33D 108.9 . . ?
H33C C33A H33D 107.7 . . ?
O2 C34A H34C 110.2 . . ?
O2 C34A H34D 110.2 . . ?
H34C C34A H34D 108.5 . . ?
C35A C34A O2 107.4(18) . . ?
C35A C34A H34C 110.2 . . ?
C35A C34A H34D 110.2 . . ?
C34A C35A H35C 111.2 . . ?
C34A C35A H35D 111.2 . . ?
C34A C35A C36A 102.8(18) . . ?
H35C C35A H35D 109.1 . . ?
C36A C35A H35C 111.2 . . ?
C36A C35A H35D 111.2 . . ?
C35A C36A H36C 110.6 . . ?
C35A C36A H36D 110.6 . . ?
H36C C36A H36D 108.7 . . ?
C37A C36A C35A 105.6(15) . . ?
C37A C36A H36C 110.6 . . ?
C37A C36A H36D 110.6 . . ?
O2 C37A H37C 110.4 . . ?
O2 C37A H37D 110.4 . . ?
C36A C37A O2 106.7(16) . . ?
C36A C37A H37C 110.4 . . ?
C36A C37A H37D 110.4 . . ?
H37C C37A H37D 108.6 . . ?
C39A C38A S1 120.3(13) . . ?
C39A C38A C43A 120.0(16) . . ?
C43A C38A S1 119.7(12) . . ?
C38A C39A H39A 119.8 . . ?
C42A C39A C38A 120.5(18) . . ?
C42A C39A H39A 119.8 . . ?
C41A C40A H40A 121.0 . . ?
C41A C40A C42A 118.0(19) . . ?
C42A C40A H40A 121.0 . . ?
C40A C41A H41A 119.9 . . ?
C40A C41A C43A 120.2(18) . . ?
C43A C41A H41A 119.9 . . ?
C39A C42A C40A 121(2) . . ?
C39A C42A H42A 119.5 . . ?
C40A C42A H42A 119.5 . . ?
C38A C43A H43A 119.8 . . ?
C41A C43A C38A 120.3(17) . . ?
C41A C43A H43A 119.8 . . ?

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
Yb1 S1 C38 C39 -129.5(15) . . . . ?
Yb1 S1 C38 C43 50.5(15) . . . . ?
Yb1 S1 C38A C39A -111.3(7) . . . . ?
Yb1 S1 C38A C43A 68.7(8) . . . . ?
Yb1 O1 C10 Yb1 -165.9(14) . . . 3_666 ?
Yb1 O1 C10 N2 -0.9(12) 3_666 . . . ?
Yb1 O1 C10 N2 -166.8(9) . . . . ?
Yb1 O1 C10 C9 -177.1(10) 3_666 . . . ?
Yb1 O1 C10 C9 17(2) . . . . ?
Yb1 O2 C34 C35 -176.7(12) . . . . ?
Yb1 O2 C37 C36 -173.1(12) . . . . ?
Yb1 O2 C34A C35A -174(3) . . . . ?
Yb1 O2 C37A C36A -174(3) . . . . ?
Yb1 N2 C11 C12 64.5(15) 3_666 . . . ?
Yb1 N2 C11 C16 -115.5(15) 3_666 . . . ?
Yb1 N2 C10 O1 0.8(11) 3_666 . . . ?
Yb1 N2 C10 C9 176.7(13) 3_666 . . . ?
Yb1 N2 C11A C12A 81(2) 3_666 . . . ?
Yb1 N2 C11A C16A -94(2) 3_666 . . . ?
Yb1 N3 C24 C25 -18.1(19) . . . . ?
Yb1 N3 C24 C32 98.9(13) . . . . ?
Yb1 N3 C24 C33 -138.3(12) . . . . ?
Yb1 N3 C23 C2 -0.5(16) . . . . ?
Yb1 N3 C24A C25A -4(2) . . . . ?
Yb1 N3 C24A C32A 112.9(15) . . . . ?
Yb1 N3 C24A C33A -124.3(15) . . . . ?
Yb1 C1 C2 C3 175.4(8) . . . . ?
Yb1 C1 C2 C23 4.9(16) . . . . ?
S1 C38 C39 C42 180.0(2) . . . . ?
S1 C38 C43 C41 180.0(3) . . . . ?
S1 C38A C39A C42A -180.0(2) . . . . ?
S1 C38A C43A C41A -179.9(3) . . . . ?
C38 C39 C42 C40 0.0(5) . . . . ?
C39 C38 C43 C41 0.0(5) . . . . ?
C40 C41 C43 C38 0.0(7) . . . . ?
C41 C40 C42 C39 0.0(7) . . . . ?
C42 C40 C41 C43 0.0(7) . . . . ?
C43 C38 C39 C42 0.0(3) . . . . ?
O2 C34 C35 C36 -35(2) . . . . ?
O2 C34A C35A C36A -34(4) . . . . ?
C34 O2 C37 C36 -26.5(19) . . . . ?
C34 C35 C36 C37 18(2) . . . . ?
C35 C36 C37 O2 5(2) . . . . ?
C37 O2 C34 C35 40(2) . . . . ?
N1 C1 C2 C3 -2.3(15) . . . . ?
N1 C1 C2 C23 -172.8(11) . . . . ?
N1 C9 C10 O1 -38.5(19) . . . . ?
N1 C9 C10 N2 145.7(13) . . . . ?
N2 C11 C12 C13 -179.94(19) . . . . ?
N2 C11 C12 C20 0.0(3) . . . . ?
N2 C11 C16 C15 180.0(2) . . . . ?
N2 C11 C16 C17 -0.1(2) . . . . ?
N2 C11A C12A C13A -176.4(16) . . . . ?
N2 C11A C12A C20A 4(3) . . . . ?
N2 C11A C16A C15A 175.3(17) . . . . ?
N2 C11A C16A C17A 1(3) . . . . ?
C11 N2 C10 Yb1 171.6(14) . . . 3_666 ?
C11 N2 C10 O1 172.3(12) . . . . ?
C11 N2 C10 C9 -12(2) . . . . ?
C11 C12 C13 C14 0.0(3) . . . . ?
C11 C12 C20 C21 92.1(19) . . . . ?
C11 C12 C20 C22 -144(2) . . . . ?
C11 C16 C17 C18 -123(2) . . . . ?
C11 C16 C17 C19 118(2) . . . . ?
C12 C11 C16 C15 0.0(2) . . . . ?
C12 C11 C16 C17 180.0(2) . . . . ?
C12 C13 C14 C15 0.0(4) . . . . ?
C13 C12 C20 C21 -87.9(19) . . . . ?
C13 C12 C20 C22 36(2) . . . . ?
C13 C14 C15 C16 0.0(4) . . . . ?
C14 C15 C16 C11 0.0(3) . . . . ?
C14 C15 C16 C17 -180.0(3) . . . . ?
C15 C16 C17 C18 57(2) . . . . ?
C15 C16 C17 C19 -62(2) . . . . ?
C16 C11 C12 C13 0.0(3) . . . . ?
C16 C11 C12 C20 180.0(2) . . . . ?
C20 C12 C13 C14 -180.0(2) . . . . ?
N3 C24 C25 C26 177.6(15) . . . . ?
N3 C24 C32 C28 -177.1(14) . . . . ?
N3 C24 C33 C30 177.8(14) . . . . ?
N3 C24A C25A C26A 177.8(16) . . . . ?
N3 C24A C32A C28A -177.4(15) . . . . ?
N3 C24A C33A C30A 178.2(15) . . . . ?
C24 N3 C23 C2 165.1(13) . . . . ?
C24 C25 C26 C27 -61(2) . . . . ?
C24 C25 C26 C31 62(2) . . . . ?
C25 C24 C32 C28 -59.8(17) . . . . ?
C25 C24 C33 C30 58(2) . . . . ?
C25 C26 C27 C28 62(2) . . . . ?
C25 C26 C31 C30 -59(2) . . . . ?
C26 C27 C28 C29 55(2) . . . . ?
C26 C27 C28 C32 -61(3) . . . . ?
C27 C26 C31 C30 63(2) . . . . ?
C27 C28 C29 C30 -56(2) . . . . ?
C27 C28 C32 C24 62(2) . . . . ?
C28 C29 C30 C31 54(2) . . . . ?
C28 C29 C30 C33 -60(2) . . . . ?
C29 C28 C32 C24 -58.2(19) . . . . ?
C29 C30 C31 C26 -58(2) . . . . ?
C29 C30 C33 C24 58(2) . . . . ?
C31 C26 C27 C28 -61(2) . . . . ?
C31 C30 C33 C24 -54(2) . . . . ?
C32 C24 C25 C26 59.5(18) . . . . ?
C32 C24 C33 C30 -59.7(19) . . . . ?
C32 C28 C29 C30 62(2) . . . . ?
C33 C24 C25 C26 -59.4(19) . . . . ?
C33 C24 C32 C28 58.2(18) . . . . ?
C33 C30 C31 C26 54(3) . . . . ?
C0AA C3 C8 N1 177.6(11) . . . . ?
C0AA C3 C8 C7 -1.0(19) . . . . ?
C0AA C5 C6 C7 0(2) . . . . ?
C1 N1 C8 C3 -2.8(15) . . . . ?
C1 N1 C8 C7 175.7(13) . . . . ?
C1 N1 C9 C10 37(2) . . . . ?
C1 C2 C3 C0AA -174.7(14) . . . . ?
C1 C2 C3 C8 0.6(14) . . . . ?
C1 C2 C23 N3 -3(2) . . . . ?
C2 C3 C8 N1 1.3(13) . . . . ?
C2 C3 C8 C7 -177.3(12) . . . . ?
C3 C0AA C5 C6 -1(2) . . . . ?
C3 C2 C23 N3 -170.7(13) . . . . ?
C5 C0AA C3 C2 176.7(14) . . . . ?
C5 C0AA C3 C8 1.8(19) . . . . ?
C5 C6 C7 C8 1(2) . . . . ?
C6 C7 C8 N1 -178.7(14) . . . . ?
C6 C7 C8 C3 -1(2) . . . . ?
C8 N1 C1 Yb1 -174.0(10) . . . . ?
C8 N1 C1 C2 3.1(15) . . . . ?
C8 N1 C9 C10 -162.9(12) . . . . ?
C9 N1 C1 Yb1 -12(2) . . . . ?
C9 N1 C1 C2 165.0(13) . . . . ?
C9 N1 C8 C3 -165.2(13) . . . . ?
C9 N1 C8 C7 13(2) . . . . ?
C10 N2 C11 C12 -100.6(13) . . . . ?
C10 N2 C11 C16 79.4(13) . . . . ?
C10 N2 C11A C12A -94.6(19) . . . . ?
C10 N2 C11A C16A 90.7(19) . . . . ?
C23 N3 C24 C25 178.9(13) . . . . ?
C23 N3 C24 C32 -64.1(17) . . . . ?
C23 N3 C24 C33 58.6(18) . . . . ?
C23 N3 C24A C25A 177.5(14) . . . . ?
C23 N3 C24A C32A -65.3(18) . . . . ?
C23 N3 C24A C33A 57.4(19) . . . . ?
C23 C2 C3 C0AA -6(3) . . . . ?
C23 C2 C3 C8 169.3(14) . . . . ?
Cl1 C44 C45 C46 180.0(3) . . . . ?
Cl1 C44 C49 C48 -179.9(4) . . . . ?
C44 C45 C46 C47 0.0(6) . . . . ?
C45 C44 C49 C48 0.1(6) . . . . ?
C45 C46 C47 C48 -0.1(8) . . . . ?
C46 C47 C48 C49 0.1(8) . . . . ?
C47 C48 C49 C44 -0.1(8) . . . . ?
C49 C44 C45 C46 0.0(4) . . . . ?
Cl1A C44A C45A C46A -180.0(3) . . . . ?
Cl1A C44A C49A C48A 180.0(4) . . . . ?
C44A C45A C46A C47A -0.1(6) . . . . ?
C45A C44A C49A C48A 0.0(6) . . . . ?
C45A C46A C47A C48A 0.1(8) . . . . ?
C46A C47A C48A C49A -0.1(8) . . . . ?
C47A C48A C49A C44A 0.1(8) . . . . ?
C49A C44A C45A C46A 0.0(4) . . . . ?
C11A N2 C10 Yb1 177.7(12) . . . 3_666 ?
C11A N2 C10 O1 178.5(11) . . . . ?
C11A N2 C10 C9 -6(2) . . . . ?
C11A C12A C13A C14A 1(3) . . . . ?
C11A C12A C20A C21A 100(2) . . . . ?
C11A C12A C20A C22A -135.5(19) . . . . ?
C11A C16A C17A C18A -119(2) . . . . ?
C11A C16A C17A C19A 123(2) . . . . ?
C12A C11A C16A C15A 1(3) . . . . ?
C12A C11A C16A C17A -173.6(19) . . . . ?
C12A C13A C14A C15A 1(3) . . . . ?
C13A C12A C20A C21A -80(2) . . . . ?
C13A C12A C20A C22A 45(2) . . . . ?
C13A C14A C15A C16A -2(3) . . . . ?
C14A C15A C16A C11A 1(3) . . . . ?
C14A C15A C16A C17A 176(2) . . . . ?
C15A C16A C17A C18A 67(2) . . . . ?
C15A C16A C17A C19A -51(2) . . . . ?
C16A C11A C12A C13A -2(3) . . . . ?
C16A C11A C12A C20A 178.7(18) . . . . ?
C20A C12A C13A C14A -179.7(18) . . . . ?
C24A N3 C23 C2 178.1(13) . . . . ?
C24A C25A C26A C27A -61(2) . . . . ?
C24A C25A C26A C31A 62(2) . . . . ?
C25A C24A C32A C28A -59.8(18) . . . . ?
C25A C24A C33A C30A 58(2) . . . . ?
C25A C26A C27A C28A 62(2) . . . . ?
C25A C26A C31A C30A -59(2) . . . . ?
C26A C27A C28A C29A 55(2) . . . . ?
C26A C27A C28A C32A -62(3) . . . . ?
C27A C26A C31A C30A 64(2) . . . . ?
C27A C28A C29A C30A -56(2) . . . . ?
C27A C28A C32A C24A 61(2) . . . . ?
C28A C29A C30A C31A 54(2) . . . . ?
C28A C29A C30A C33A -60(2) . . . . ?
C29A C28A C32A C24A -58(2) . . . . ?
C29A C30A C31A C26A -58(2) . . . . ?
C29A C30A C33A C24A 57(2) . . . . ?
C31A C26A C27A C28A -60(2) . . . . ?
C31A C30A C33A C24A -54(3) . . . . ?
C32A C24A C25A C26A 59.7(19) . . . . ?
C32A C24A C33A C30A -60(2) . . . . ?
C32A C28A C29A C30A 62(2) . . . . ?
C33A C24A C25A C26A -59(2) . . . . ?
C33A C24A C32A C28A 58.3(19) . . . . ?
C33A C30A C31A C26A 54(3) . . . . ?
C34A O2 C37A C36A -25(5) . . . . ?
C34A C35A C36A C37A 17(5) . . . . ?
C35A C36A C37A O2 4(6) . . . . ?
C37A O2 C34A C35A 37(4) . . . . ?
C38A C39A C42A C40A 0.0(5) . . . . ?
C39A C38A C43A C41A 0.1(5) . . . . ?
C40A C41A C43A C38A -0.2(7) . . . . ?
C41A C40A C42A C39A -0.1(7) . . . . ?
C42A C40A C41A C43A 0.2(7) . . . . ?
C43A C38A C39A C42A 0.0(3) . . . . ?

_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_2b-Y
_database_code_depnum_ccdc_archive 'CCDC 2258666'
loop_
_audit_author_name
_audit_author_address
'Jianwu Wen'
;Anhui normal university
China
;
_audit_update_record             
;
2026-02-16 deposited with the CCDC.	2026-03-05 downloaded from the CCDC.
;
_audit_creation_date             2026-02-14
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2025/1
# end Validation Reply Form
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C88 H120 N10 O2 Si2 Y2), 5(C7 H8)'
_chemical_formula_sum            'C211 H280 N20 O4 Si4 Y4'
_chemical_formula_weight         3628.53
_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'
Si Si 0.0817 0.0704 '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      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                   16.328(2)
_cell_length_b                   18.979(3)
_cell_length_c                   20.337(3)
_cell_angle_alpha                89.856(2)
_cell_angle_beta                 69.3928(19)
_cell_angle_gamma                67.5264(18)
_cell_volume                     5387.1(13)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    6811
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      20.201
_cell_measurement_theta_min      2.165
_shelx_estimated_absorpt_T_max   0.812
_shelx_estimated_absorpt_T_min   0.795
_exptl_absorpt_coefficient_mu    1.143
_exptl_absorpt_correction_T_max  0.7447
_exptl_absorpt_correction_T_min  0.5607
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1018 before and 0.0593 after correction.
The Ratio of minimum to maximum transmission is 0.7529.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.118
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1930
_exptl_crystal_mounting_method   
;
 Crystals were removed from the crystallisation vial and immediately
 coated with polybutenes oil (CAS: 9003-29-6) on a glass slide.
 A suitable single crystal coated with polybutenes oil as less as possible
 was sealed in capillary tube filled with argon. The capillary tube with
 single crystal was mounted on copper pin with solid paraffin.
;
_exptl_crystal_recrystallization_method 
;
 The crystals were growth by means of evaporation of a mixture
 of n-hexane and toluene at RT.
;
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.19
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0813
_diffrn_reflns_av_unetI/netI     0.0952
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            40113
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        22.044
_diffrn_reflns_theta_max         22.044
_diffrn_reflns_theta_min         1.082
_diffrn_ambient_temperature      293.15
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 8.3
_diffrn_detector_type            'CCD-LDI-APEX2 area detector'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker PHOTON-II area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_target            Mo
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7833
_reflns_number_total             13252
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2016)'
_computing_data_collection       'Bruker SMART APEX II diffractometer'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.553
_refine_diff_density_min         -0.402
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1635
_refine_ls_number_reflns         13252
_refine_ls_number_restraints     2555
_refine_ls_R_factor_all          0.1245
_refine_ls_R_factor_gt           0.0638
_refine_ls_restrained_S_all      0.976
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1071P)²+0.5400P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1619
_refine_ls_wR_factor_ref         0.1932
_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
 C102-C96
 1.51 with sigma of 0.01
 C99-C98 = C98-C97 = C97-C96 = C96-C101 = C100-C101 = C99-C100
 1.395 with sigma of 0.01
 C109-C108 = C108-C107 = C111-C106 = C107-C106 = C111-C110 = C110-C109
 1.395 with sigma of 0.01
 C95-C89
 1.51 with sigma of 0.01
 C90-C89 = C91-C90 = C92-C91 = C93-C92 = C94-C93 = C94-C89
 1.395 with sigma of 0.01
 C106-C112
 1.51 with sigma of 0.01
 C112-C111 \\sim C112-C107
 with sigma of 0.01
 C96-C98 \\sim C97-C99 \\sim C98-C100 \\sim C99-C101 \\sim C100-C96 \\sim
C101-C97
 with sigma of 0.01
 C9A-C10 \\sim C9-C10
 with sigma of 0.01
 C102-C101 \\sim C102-C97
 with sigma of 0.01
 C106-C108 \\sim C107-C109 \\sim C108-C110 \\sim C109-C111 \\sim C110-C106
\\sim C111-C107
 with sigma of 0.01
 C95-C94 \\sim C95-C90
 with sigma of 0.01
 C89-C91 \\sim C90-C92 \\sim C91-C93 \\sim C92-C94 \\sim C93-C89 \\sim C94-C90
 with sigma of 0.01
3. Restrained planarity
 C96, C97, C98, C99, C100, C101, C102
 with sigma of 0.01
 C89, C90, C91, C92, C93, C94, C95
 with sigma of 0.01
 C96A, C97A, C98A, C99A, C103, C104, C105
 with sigma of 0.01
 C113, C114, C115, C116, C117, C118, C119
 with sigma of 0.01
 C106, C107, C108, C109, C110, C111, C112
 with sigma of 0.01
 N4, N5, C38, C39, C40, C41, C42
 with sigma of 0.01
 N9, N10, C82, C83, C84, C85, C86
 with sigma of 0.01
 N9, N10A, C82A, C83A, C84A, C85A, C86A
 with sigma of 0.01
 N4, N5A, C38A, C39A, C40A, C41A, C42A
 with sigma of 0.01
 C89A, C90A, C91A, C92A, C93A, C94A, C95A
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
C1 \\sim C2 \\sim C10 \\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim
C15 \\sim C16 \\sim C17 \\sim C18 \\sim C19 \\sim C20 \\sim C21 \\sim C22 \\sim
C23 \\sim C24 \\sim C25 \\sim C26 \\sim C27 \\sim C28 \\sim C29 \\sim C30 \\sim
C31 \\sim C32 \\sim C33 \\sim C34 \\sim C35 \\sim C36 \\sim C37 \\sim N1 \\sim
C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8 \\sim C9 \\sim N1A \\sim C3A
\\sim C4A \\sim C5A \\sim C6A \\sim C7A \\sim C8A \\sim C9A: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C106 \\sim C107 \\sim C108 \\sim C109 \\sim C110 \\sim C111 \\sim C112 \\sim
C113 \\sim C114 \\sim C115 \\sim C116 \\sim C117 \\sim C118 \\sim C119: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C96 \\sim C97 \\sim C98 \\sim C99 \\sim C100 \\sim C101 \\sim C102 \\sim C96A
\\sim C97A \\sim C98A \\sim C99A \\sim C103 \\sim C104 \\sim C105: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
N4 \\sim N5 \\sim C38 \\sim C39 \\sim C40 \\sim C41 \\sim C42 \\sim C43 \\sim
C44 \\sim N5A \\sim C38A \\sim C39A \\sim C40A \\sim C41A \\sim C42A \\sim C43A
\\sim C44A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
C45 \\sim C46 \\sim C54 \\sim C54 \\sim C55 \\sim C56 \\sim C57 \\sim C58 \\sim
C59 \\sim C60 \\sim C61 \\sim C62 \\sim C63 \\sim C64 \\sim C65 \\sim C66 \\sim
C67 \\sim C68 \\sim C69 \\sim C70 \\sim C71 \\sim C72 \\sim C73 \\sim C74 \\sim
C75 \\sim C76 \\sim C77 \\sim C78 \\sim C79 \\sim C80 \\sim C81 \\sim N6 \\sim
C47 \\sim C48 \\sim C49 \\sim C50 \\sim C51 \\sim C52 \\sim C53 \\sim N6A \\sim
C47A \\sim C48A \\sim C49A \\sim C50A \\sim C51A \\sim C52A \\sim C53A: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C89 \\sim C90 \\sim C91 \\sim C92 \\sim C93 \\sim C94 \\sim C95 \\sim C89A
\\sim C90A \\sim C91A \\sim C92A \\sim C93A \\sim C94A \\sim C95A: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
N9 \\sim N10 \\sim C82 \\sim C83 \\sim C84 \\sim C85 \\sim C86 \\sim C87 \\sim
C88 \\sim N10A \\sim C82A \\sim C83A \\sim C84A \\sim C85A \\sim C86A \\sim
C87A \\sim C88A: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
Uanis(C96) \\sim Ueq, Uanis(C97) \\sim Ueq, Uanis(C98) \\sim Ueq, Uanis(C99)
\\sim Ueq, Uanis(C100) \\sim Ueq, Uanis(C101) \\sim Ueq, Uanis(C102) \\sim Ueq,
Uanis(C96A) \\sim Ueq, Uanis(C97A) \\sim Ueq, Uanis(C98A) \\sim Ueq,
Uanis(C99A) \\sim Ueq, Uanis(C103) \\sim Ueq, Uanis(C104) \\sim Ueq,
Uanis(C105) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(C106) \\sim Ueq, Uanis(C107) \\sim Ueq, Uanis(C108) \\sim Ueq,
Uanis(C109) \\sim Ueq, Uanis(C110) \\sim Ueq, Uanis(C111) \\sim Ueq,
Uanis(C112) \\sim Ueq, Uanis(C113) \\sim Ueq, Uanis(C114) \\sim Ueq,
Uanis(C115) \\sim Ueq, Uanis(C116) \\sim Ueq, Uanis(C117) \\sim Ueq,
Uanis(C118) \\sim Ueq, Uanis(C119) \\sim Ueq: with sigma of 0.02 and sigma for
terminal atoms of 0.04
5. Same fragment restrains
{N4, N5A, C38A, C39A, C40A, C41A, C42A, C43A, C44A} sigma for 1-2: 0.01, 1-3:
0.04
as in
{N4, N5, C38, C39, C40, C41, C42, C43, C44}
{C96A, C97A, C98A, C99A, C103, C104, C105} sigma for 1-2: 0.01, 1-3: 0.01
as in
{C96, C97, C98, C99, C100, C101, C102}
{C89A, C90A, C91A, C92A, C93A, C94A, C95A} sigma for 1-2: 0.01, 1-3: 0.01
as in
{C89, C90, C91, C92, C93, C94, C95}
{C113, C114, C115, C116, C117, C118, C119} sigma for 1-2: 0.01, 1-3: 0.01
as in
{C106, C107, C108, C109, C110, C111, C112}
{C45, C46, N6A, C47A, C48A, C49A, C50A, C51A, C52A, C53A} sigma for 1-2: 0.01,
1-3: 0.01
as in
{C45, C46, N6, C47, C48, C49, C50, C51, C52, C53}
{N9, N10A, C82A, C83A, C84A, C85A, C86A, C87A, C88A} sigma for 1-2: 0.01, 1-3:
0.04
as in
{N9, N10, C82, C83, C84, C85, C86, C87, C88}
{C1, C2, N1A, C3A, C4A, C5A, C6A, C7A, C8A, C9A} sigma for 1-2: 0.01, 1-3: 0.01
as in
{C1, C2, N1, C3, C4, C5, C6, C7, C8, C9}
6. Others
 Sof(N5A)=Sof(C38A)=Sof(H38A)=Sof(C39A)=Sof(H39A)=Sof(C40A)=Sof(C41A)=
 Sof(H41A)=Sof(C42A)=Sof(H42A)=Sof(C43A)=Sof(H43D)=Sof(H43E)=Sof(H43F)=
 Sof(C44A)=Sof(H44D)=Sof(H44E)=Sof(H44F)=1-FVAR(1)
 Sof(N5)=Sof(C38)=Sof(H38)=Sof(C39)=Sof(H39)=Sof(C40)=Sof(C41)=Sof(H41)=
 Sof(C42)=Sof(H42)=Sof(C43)=Sof(H43A)=Sof(H43B)=Sof(H43C)=Sof(C44)=Sof(H44A)=
 Sof(H44B)=Sof(H44C)=FVAR(1)
 Sof(N10A)=Sof(C82A)=Sof(H82A)=Sof(C83A)=Sof(H83A)=Sof(C84A)=Sof(H84A)=
 Sof(C85A)=Sof(C86A)=Sof(H86A)=Sof(C87A)=Sof(H87D)=Sof(H87E)=Sof(H87F)=
 Sof(C88A)=Sof(H88D)=Sof(H88E)=Sof(H88F)=1-FVAR(2)
 Sof(N10)=Sof(C82)=Sof(H82)=Sof(C83)=Sof(H83)=Sof(C84)=Sof(H84)=Sof(C85)=
 Sof(C86)=Sof(H86)=Sof(C87)=Sof(H87A)=Sof(H87B)=Sof(H87C)=Sof(C88)=Sof(H88A)=
 Sof(H88B)=Sof(H88C)=FVAR(2)
 Sof(N1A)=Sof(C3A)=Sof(C4A)=Sof(H4A)=Sof(C5A)=Sof(H5A)=Sof(C6A)=Sof(H6A)=
 Sof(C7A)=Sof(H7A)=Sof(C8A)=Sof(C9A)=Sof(H9AA)=Sof(H9AB)=1-FVAR(3)
 Sof(N1)=Sof(C3)=Sof(C4)=Sof(H4)=Sof(C5)=Sof(H5)=Sof(C6)=Sof(H6)=Sof(C7)=
 Sof(H7)=Sof(C8)=Sof(C9)=Sof(H9A)=Sof(H9B)=FVAR(3)
 Sof(N6A)=Sof(C47A)=Sof(C48A)=Sof(H48A)=Sof(C49A)=Sof(H49A)=Sof(C50A)=
 Sof(H50A)=Sof(C51A)=Sof(H51A)=Sof(C52A)=Sof(C53A)=Sof(H53C)=Sof(H53D)=1-FVAR(4)
 Sof(N6)=Sof(C47)=Sof(C48)=Sof(H48)=Sof(C49)=Sof(H49)=Sof(C50)=Sof(H50)=
 Sof(C51)=Sof(H51)=Sof(C52)=Sof(C53)=Sof(H53A)=Sof(H53B)=FVAR(4)
 Sof(C89A)=Sof(C90A)=Sof(H90A)=Sof(C91A)=Sof(H91A)=Sof(C92A)=Sof(H92A)=
 Sof(C93A)=Sof(H93A)=Sof(C94A)=Sof(H94A)=Sof(C95A)=Sof(H95D)=Sof(H95E)=
 Sof(H95F)=1-FVAR(5)
 Sof(C89)=Sof(C90)=Sof(H90)=Sof(C91)=Sof(H91)=Sof(C92)=Sof(H92)=Sof(C93)=
 Sof(H93)=Sof(C94)=Sof(H94)=Sof(C95)=Sof(H95A)=Sof(H95B)=Sof(H95C)=FVAR(5)
 Sof(C96A)=Sof(C97A)=Sof(H97A)=Sof(C98A)=Sof(H98A)=Sof(C99A)=Sof(H99A)=
 Sof(C103)=Sof(H103)=Sof(C104)=Sof(H104)=Sof(C105)=Sof(H10D)=Sof(H10E)=
 Sof(H10F)=0.75*(1-FVAR(7))
 Sof(C96)=Sof(C97)=Sof(H97)=Sof(C98)=Sof(H98)=Sof(C99)=Sof(H99)=Sof(C100)=
 Sof(H100)=Sof(C101)=Sof(H101)=Sof(C102)=Sof(H10A)=Sof(H10B)=Sof(H10C)=0.75*
 FVAR(7)
 Sof(C113)=Sof(C114)=Sof(H114)=Sof(C115)=Sof(H115)=Sof(C116)=Sof(H116)=
 Sof(C117)=Sof(H117)=Sof(C118)=Sof(H118)=Sof(C119)=Sof(H11D)=Sof(H11E)=
 Sof(H11F)=0.75*(1-FVAR(8))
 Sof(C106)=Sof(C107)=Sof(H107)=Sof(C108)=Sof(H108)=Sof(C109)=Sof(H109)=
 Sof(C110)=Sof(H110)=Sof(C111)=Sof(H111)=Sof(C112)=Sof(H11A)=Sof(H11B)=
 Sof(H11C)=0.75*FVAR(8)
 Fixed X: C88(0.20426)
7.a Riding coordinates:
 C102(H10A,H10B,H10C), C119(H11D,H11E,H11F)
7.b Ternary CH refined with riding coordinates:
 C17(H17), C20(H20), C26(H26), C28(H28), C30(H30), C61(H61), C64(H64),
 C70(H70), C72(H72), C74(H74)
7.c Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C25(H25A,H25B), C27(H27A,H27B), C29(H29A,H29B), C31(H31A,H31B),
 C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B), C53(H53A,H53B), C69(H69A,H69B),
  C71(H71A,H71B), C73(H73A,H73B), C75(H75A,H75B), C76(H76A,H76B), C77(H77A,
 H77B), C78(H78A,H78B), C9A(H9AA,H9AB), C53A(H53C,H53D)
7.d Aromatic/amide H refined with riding coordinates:
 C38(H38), C39(H39), C41(H41), C42(H42), C4(H4), C5(H5), C6(H6), C7(H7),
 C13(H13), C14(H14), C15(H15), C23(H23), C82(H82), C83(H83), C84(H84), C86(H86),
  C48(H48), C49(H49), C50(H50), C51(H51), C57(H57), C58(H58), C59(H59),
 C67(H67), C90(H90), C91(H91), C92(H92), C93(H93), C94(H94), C97(H97), C98(H98),
  C99(H99), C100(H100), C101(H101), C107(H107), C108(H108), C109(H109),
 C110(H110), C111(H111), C90A(H90A), C91A(H91A), C92A(H92A), C93A(H93A),
 C94A(H94A), C97A(H97A), C98A(H98A), C99A(H99A), C103(H103), C104(H104),
 C114(H114), C115(H115), C116(H116), C117(H117), C118(H118), C4A(H4A), C5A(H5A),
  C6A(H6A), C7A(H7A), C38A(H38A), C39A(H39A), C41A(H41A), C42A(H42A),
 C48A(H48A), C49A(H49A), C50A(H50A), C51A(H51A), C82A(H82A), C83A(H83A),
 C84A(H84A), C86A(H86A)
7.e Idealised Me refined as rotating group:
 C43(H43A,H43B,H43C), C44(H44A,H44B,H44C), C18(H18A,H18B,H18C), C19(H19A,H19B,
 H19C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C35(H35A,H35B,H35C), C36(H36A,
 H36B,H36C), C37(H37A,H37B,H37C), C87(H87A,H87B,H87C), C88(H88A,H88B,H88C),
 C62(H62A,H62B,H62C), C63(H63A,H63B,H63C), C65(H65A,H65B,H65C), C66(H66A,H66B,
 H66C), C79(H79A,H79B,H79C), C80(H80A,H80B,H80C), C81(H81A,H81B,H81C), C95(H95A,
 H95B,H95C), C112(H11A,H11B,H11C), C95A(H95D,H95E,H95F), C105(H10D,H10E,H10F),
 C43A(H43D,H43E,H43F), C44A(H44D,H44E,H44F), C87A(H87D,H87E,H87F), C88A(H88D,
 H88E,H88F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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 0.40831(5) 0.08352(4) 0.46921(3) 0.0454(2) Uani 1 1 d . . . . .
Si1 Si 0.20153(18) 0.01679(15) 0.48959(14) 0.0826(8) Uani 1 1 d . . . . .
O1 O 0.5186(3) -0.0444(2) 0.4455(2) 0.0470(11) Uani 1 1 d . . . . .
N2 N 0.6255(4) -0.1654(3) 0.4103(3) 0.0458(14) Uani 1 1 d . . . . .
N3 N 0.3161(4) 0.1856(3) 0.4071(3) 0.0481(14) Uani 1 1 d . . . . .
N4 N 0.5331(4) 0.1312(3) 0.4069(3) 0.0682(16) Uani 1 1 d D U . . .
N5 N 0.7419(9) 0.2150(9) 0.3058(7) 0.086(3) Uani 0.627(18) 1 d D U P A 1
C38 C 0.5948(8) 0.1345(7) 0.4339(7) 0.076(3) Uani 0.627(18) 1 d D U P A 1
H38 H 0.590188 0.117163 0.477303 0.091 Uiso 0.627(18) 1 calc R U P A 1
C39 C 0.6649(9) 0.1612(8) 0.4038(8) 0.077(3) Uani 0.627(18) 1 d D U P A 1
H39 H 0.705124 0.161483 0.426574 0.092 Uiso 0.627(18) 1 calc R U P A 1
C40 C 0.6748(9) 0.1876(6) 0.3395(7) 0.078(3) Uani 0.627(18) 1 d D U P A 1
C41 C 0.6109(10) 0.1848(8) 0.3099(7) 0.077(3) Uani 0.627(18) 1 d D U P A 1
H41 H 0.613698 0.201795 0.266516 0.092 Uiso 0.627(18) 1 calc R U P A 1
C42 C 0.5446(10) 0.1572(6) 0.3446(5) 0.076(3) Uani 0.627(18) 1 d D U P A 1
H42 H 0.503253 0.156346 0.323081 0.091 Uiso 0.627(18) 1 calc R U P A 1
C43 C 0.8043(14) 0.2216(13) 0.3392(10) 0.110(5) Uani 0.627(18) 1 d D U P A 1
H43A H 0.766630 0.257443 0.382604 0.164 Uiso 0.627(18) 1 calc R U P A 1
H43B H 0.848977 0.239704 0.307674 0.164 Uiso 0.627(18) 1 calc R U P A 1
H43C H 0.838762 0.172011 0.349413 0.164 Uiso 0.627(18) 1 calc R U P A 1
C44 C 0.7517(13) 0.2420(11) 0.2368(8) 0.096(5) Uani 0.627(18) 1 d D U P A 1
H44A H 0.768036 0.200086 0.201671 0.143 Uiso 0.627(18) 1 calc R U P A 1
H44B H 0.801263 0.260841 0.222966 0.143 Uiso 0.627(18) 1 calc R U P A 1
H44C H 0.692169 0.282842 0.240670 0.143 Uiso 0.627(18) 1 calc R U P A 1
C1 C 0.4393(5) 0.0314(4) 0.3518(3) 0.0512(16) Uani 1 1 d D U . . .
C2 C 0.3816(5) 0.0770(4) 0.3176(3) 0.0492(16) Uani 1 1 d D U . . .
N1 N 0.4820(17) -0.0420(6) 0.3136(10) 0.050(3) Uani 0.53(3) 1 d D U P B 1
C3 C 0.390(3) 0.0313(9) 0.2579(14) 0.055(3) Uani 0.53(3) 1 d D U P B 1
C4 C 0.3454(14) 0.0438(7) 0.2082(8) 0.063(4) Uani 0.53(3) 1 d D U P B 1
H4 H 0.299666 0.092123 0.209118 0.076 Uiso 0.53(3) 1 calc R U P B 1
C5 C 0.3720(15) -0.0187(8) 0.1578(9) 0.066(4) Uani 0.53(3) 1 d D U P B 1
H5 H 0.343577 -0.011485 0.124448 0.079 Uiso 0.53(3) 1 calc R U P B 1
C6 C 0.4391(15) -0.0907(7) 0.1559(9) 0.066(4) Uani 0.53(3) 1 d D U P B 1
H6 H 0.456307 -0.130728 0.120733 0.080 Uiso 0.53(3) 1 calc R U P B 1
C7 C 0.4807(14) -0.1042(7) 0.2049(8) 0.063(4) Uani 0.53(3) 1 d D U P B 1
H7 H 0.524597 -0.153209 0.204460 0.076 Uiso 0.53(3) 1 calc R U P B 1
C8 C 0.4560(16) -0.0429(6) 0.2555(9) 0.054(3) Uani 0.53(3) 1 d D U P B 1
C9 C 0.5462(14) -0.1097(6) 0.3292(7) 0.055(4) Uani 0.53(3) 1 d D U P B 1
H9A H 0.606822 -0.128516 0.288828 0.066 Uiso 0.53(3) 1 calc R U P B 1
H9B H 0.520886 -0.148745 0.331996 0.066 Uiso 0.53(3) 1 calc R U P B 1
C10 C 0.5678(5) -0.1050(4) 0.3958(3) 0.0497(17) Uani 1 1 d D U . . .
C11 C 0.6823(5) -0.2362(4) 0.3601(4) 0.0528(17) Uani 1 1 d . U . . .
C12 C 0.6421(6) -0.2890(4) 0.3589(4) 0.0624(19) Uani 1 1 d . U . . .
C13 C 0.7028(6) -0.3616(4) 0.3169(4) 0.072(2) Uani 1 1 d . U . . .
H13 H 0.678180 -0.398287 0.316059 0.087 Uiso 1 1 calc R U . . .
C14 C 0.7962(7) -0.3793(5) 0.2778(4) 0.084(3) Uani 1 1 d . U . . .
H14 H 0.835347 -0.428081 0.251218 0.101 Uiso 1 1 calc R U . . .
C15 C 0.8334(6) -0.3257(5) 0.2770(4) 0.080(2) Uani 1 1 d . U . . .
H15 H 0.897350 -0.338259 0.248908 0.096 Uiso 1 1 calc R U . . .
C16 C 0.7774(6) -0.2524(4) 0.3175(4) 0.0625(19) Uani 1 1 d . U . . .
C17 C 0.8196(6) -0.1945(5) 0.3133(4) 0.081(2) Uani 1 1 d . U . . .
H17 H 0.773672 -0.150416 0.350613 0.097 Uiso 1 1 calc R U . . .
C18 C 0.9169(6) -0.2233(6) 0.3223(5) 0.121(4) Uani 1 1 d . U . . .
H18A H 0.908826 -0.236967 0.368969 0.181 Uiso 1 1 calc R U . . .
H18B H 0.939777 -0.183074 0.316298 0.181 Uiso 1 1 calc R U . . .
H18C H 0.962519 -0.267649 0.287269 0.181 Uiso 1 1 calc R U . . .
C19 C 0.8384(8) -0.1648(6) 0.2412(6) 0.140(4) Uani 1 1 d . U . . .
H19A H 0.887996 -0.206112 0.204290 0.210 Uiso 1 1 calc R U . . .
H19B H 0.858276 -0.123523 0.242589 0.210 Uiso 1 1 calc R U . . .
H19C H 0.780811 -0.146432 0.231641 0.210 Uiso 1 1 calc R U . . .
C20 C 0.5388(6) -0.2743(4) 0.3994(4) 0.073(2) Uani 1 1 d . U . . .
H20 H 0.505393 -0.220714 0.423374 0.087 Uiso 1 1 calc R U . . .
C21 C 0.4910(7) -0.2832(5) 0.3498(5) 0.104(3) Uani 1 1 d . U . . .
H21A H 0.501496 -0.252382 0.312782 0.156 Uiso 1 1 calc R U . . .
H21B H 0.423456 -0.266419 0.376158 0.156 Uiso 1 1 calc R U . . .
H21C H 0.517902 -0.336373 0.329175 0.156 Uiso 1 1 calc R U . . .
C22 C 0.5269(7) -0.3261(5) 0.4563(5) 0.103(3) Uani 1 1 d . U . . .
H22A H 0.558174 -0.379047 0.434131 0.155 Uiso 1 1 calc R U . . .
H22B H 0.459962 -0.313154 0.482024 0.155 Uiso 1 1 calc R U . . .
H22C H 0.555070 -0.318676 0.488436 0.155 Uiso 1 1 calc R U . . .
C23 C 0.3215(5) 0.1560(4) 0.3476(4) 0.0539(18) Uani 1 1 d . U . . .
H23 H 0.285394 0.187063 0.323761 0.065 Uiso 1 1 calc R U . . .
C24 C 0.2577(5) 0.2698(4) 0.4312(4) 0.0585(18) Uani 1 1 d . U . . .
C25 C 0.1533(5) 0.2916(4) 0.4441(4) 0.082(2) Uani 1 1 d . U . . .
H25A H 0.128803 0.261514 0.478069 0.099 Uiso 1 1 calc R U . . .
H25B H 0.147890 0.279328 0.399992 0.099 Uiso 1 1 calc R U . . .
C26 C 0.0926(7) 0.3784(5) 0.4729(5) 0.097(3) Uani 1 1 d . U . . .
H26 H 0.025187 0.392151 0.480698 0.116 Uiso 1 1 calc R U . . .
C27 C 0.1034(7) 0.3959(5) 0.5423(5) 0.110(3) Uani 1 1 d . U . . .
H27A H 0.064864 0.450027 0.561810 0.132 Uiso 1 1 calc R U . . .
H27B H 0.080289 0.365594 0.576683 0.132 Uiso 1 1 calc R U . . .
C28 C 0.2079(7) 0.3771(5) 0.5292(5) 0.092(2) Uani 1 1 d . U . . .
H28 H 0.213783 0.388894 0.573768 0.110 Uiso 1 1 calc R U . . .
C29 C 0.2467(7) 0.4218(5) 0.4747(5) 0.103(3) Uani 1 1 d . U . . .
H29A H 0.313645 0.407994 0.466027 0.124 Uiso 1 1 calc R U . . .
H29B H 0.211838 0.476635 0.492394 0.124 Uiso 1 1 calc R U . . .
C30 C 0.2367(7) 0.4043(5) 0.4059(5) 0.093(2) Uani 1 1 d . U . . .
H30 H 0.260848 0.434515 0.371090 0.112 Uiso 1 1 calc R U . . .
C31 C 0.1354(7) 0.4232(5) 0.4179(5) 0.102(3) Uani 1 1 d . U . . .
H31A H 0.130978 0.411316 0.373250 0.122 Uiso 1 1 calc R U . . .
H31B H 0.098328 0.478151 0.434307 0.122 Uiso 1 1 calc R U . . .
C32 C 0.2650(6) 0.2890(4) 0.5004(4) 0.077(2) Uani 1 1 d . U . . .
H32A H 0.331786 0.274253 0.493058 0.092 Uiso 1 1 calc R U . . .
H32B H 0.239861 0.260005 0.535281 0.092 Uiso 1 1 calc R U . . .
C33 C 0.2966(6) 0.3175(4) 0.3772(4) 0.081(2) Uani 1 1 d . U . . .
H33A H 0.293274 0.305464 0.332094 0.097 Uiso 1 1 calc R U . . .
H33B H 0.363177 0.304594 0.369331 0.097 Uiso 1 1 calc R U . . .
C34 C 0.2651(5) 0.0598(4) 0.5231(4) 0.067(2) Uani 1 1 d . . . . .
H34A H 0.276890 0.030290 0.560312 0.080 Uiso 1 1 calc R U . . .
H34B H 0.216205 0.110264 0.547716 0.080 Uiso 1 1 calc R U . . .
C35 C 0.2818(7) -0.0790(5) 0.4331(5) 0.107(3) Uani 1 1 d . . . . .
H35A H 0.329693 -0.073143 0.392188 0.160 Uiso 1 1 calc R U . . .
H35B H 0.244819 -0.099370 0.417904 0.160 Uiso 1 1 calc R U . . .
H35C H 0.312423 -0.113679 0.459953 0.160 Uiso 1 1 calc R U . . .
C36 C 0.1020(7) 0.0009(6) 0.5625(6) 0.133(4) Uani 1 1 d . . . . .
H36A H 0.127059 -0.028205 0.594855 0.199 Uiso 1 1 calc R U . . .
H36B H 0.076552 -0.026909 0.541765 0.199 Uiso 1 1 calc R U . . .
H36C H 0.051980 0.049944 0.587726 0.199 Uiso 1 1 calc R U . . .
C37 C 0.1448(7) 0.0777(6) 0.4320(6) 0.123(4) Uani 1 1 d . . . . .
H37A H 0.108923 0.130080 0.455703 0.185 Uiso 1 1 calc R U . . .
H37B H 0.102616 0.058505 0.423011 0.185 Uiso 1 1 calc R U . . .
H37C H 0.193742 0.075821 0.387758 0.185 Uiso 1 1 calc R U . . .
Y2 Y 0.58642(5) 0.52838(4) 0.03330(3) 0.0475(2) Uani 1 1 d . . . . .
Si2 Si 0.79635(18) 0.32858(14) 0.01416(14) 0.0781(7) Uani 1 1 d . . . . .
O2 O 0.4817(3) 0.4673(2) 0.0540(2) 0.0509(12) Uani 1 1 d . . . . .
N7 N 0.3789(4) 0.4129(3) 0.0870(3) 0.0466(14) Uani 1 1 d . . . . .
N8 N 0.6754(4) 0.5720(3) 0.0973(3) 0.0487(14) Uani 1 1 d . . . . .
N9 N 0.4575(4) 0.6580(3) 0.0957(3) 0.0733(17) Uani 1 1 d D U . . .
N10 N 0.2130(12) 0.8572(10) 0.2219(10) 0.107(4) Uani 0.51(2) 1 d D U P C 1
C82 C 0.4464(13) 0.6915(9) 0.1579(6) 0.094(4) Uani 0.51(2) 1 d D U P C 1
H82 H 0.495978 0.669180 0.174033 0.112 Uiso 0.51(2) 1 calc R U P C 1
C83 C 0.3825(10) 0.6950(9) 0.0789(9) 0.086(4) Uani 0.51(2) 1 d D U P C 1
H83 H 0.385007 0.675044 0.036128 0.103 Uiso 0.51(2) 1 calc R U P C 1
C84 C 0.3684(13) 0.7560(9) 0.2004(9) 0.097(3) Uani 0.51(2) 1 d D U P C 1
H84 H 0.367896 0.774750 0.242870 0.116 Uiso 0.51(2) 1 calc R U P C 1
C85 C 0.2914(12) 0.7932(8) 0.1812(10) 0.094(3) Uani 0.51(2) 1 d D U P C 1
C86 C 0.2995(12) 0.7608(10) 0.1175(10) 0.094(4) Uani 0.51(2) 1 d D U P C 1
H86 H 0.250868 0.782026 0.100373 0.113 Uiso 0.51(2) 1 calc R U P C 1
C87 C 0.1309(15) 0.8909(15) 0.2009(14) 0.133(7) Uani 0.51(2) 1 d D U P C 1
H87A H 0.153083 0.890184 0.150426 0.200 Uiso 0.51(2) 1 calc R U P C 1
H87B H 0.092932 0.943127 0.224549 0.200 Uiso 0.51(2) 1 calc R U P C 1
H87C H 0.092688 0.861404 0.214114 0.200 Uiso 0.51(2) 1 calc R U P C 1
C88 C 0.204260 0.8963(14) 0.2855(11) 0.111(7) Uani 0.51(2) 1 d D U P C 1
H88A H 0.185989 0.869470 0.324379 0.166 Uiso 0.51(2) 1 calc R U P C 1
H88B H 0.156327 0.948039 0.295147 0.166 Uiso 0.51(2) 1 calc R U P C 1
H88C H 0.264613 0.897526 0.279627 0.166 Uiso 0.51(2) 1 calc R U P C 1
C45 C 0.5541(5) 0.4969(4) 0.1514(3) 0.0531(17) Uani 1 1 d D U . . .
C46 C 0.6108(5) 0.5057(4) 0.1862(3) 0.0533(16) Uani 1 1 d D U . . .
N6 N 0.5126(13) 0.4499(12) 0.1877(7) 0.050(3) Uani 0.54(2) 1 d D U P D 1
C47 C 0.6048(13) 0.4614(12) 0.2443(8) 0.057(3) Uani 0.54(2) 1 d D U P D 1
C48 C 0.6452(12) 0.4458(9) 0.2960(7) 0.060(3) Uani 0.54(2) 1 d D U P D 1
H48 H 0.691845 0.463037 0.294946 0.072 Uiso 0.54(2) 1 calc R U P D 1
C49 C 0.6153(14) 0.4048(10) 0.3483(8) 0.068(3) Uani 0.54(2) 1 d D U P D 1
H49 H 0.639219 0.397147 0.384270 0.081 Uiso 0.54(2) 1 calc R U P D 1
C50 C 0.5490(14) 0.3743(11) 0.3483(8) 0.064(3) Uani 0.54(2) 1 d D U P D 1
H50 H 0.530086 0.346523 0.383960 0.077 Uiso 0.54(2) 1 calc R U P D 1
C51 C 0.5122(12) 0.3853(10) 0.2960(7) 0.059(3) Uani 0.54(2) 1 d D U P D 1
H51 H 0.471021 0.363093 0.294112 0.071 Uiso 0.54(2) 1 calc R U P D 1
C52 C 0.5383(13) 0.4302(11) 0.2467(7) 0.055(3) Uani 0.54(2) 1 d D U P D 1
C53 C 0.4505(12) 0.4227(11) 0.1707(7) 0.056(3) Uani 0.54(2) 1 d D U P D 1
H53A H 0.388700 0.444179 0.209936 0.067 Uiso 0.54(2) 1 calc R U P D 1
H53B H 0.475956 0.367185 0.169647 0.067 Uiso 0.54(2) 1 calc R U P D 1
C54 C 0.4330(5) 0.4382(4) 0.1040(3) 0.0526(18) Uani 1 1 d . U . . .
C55 C 0.3230(5) 0.3773(4) 0.1368(3) 0.0512(17) Uani 1 1 d . U . . .
C56 C 0.2269(5) 0.4213(4) 0.1796(4) 0.0594(17) Uani 1 1 d . U . . .
C57 C 0.1747(6) 0.3824(5) 0.2201(4) 0.074(2) Uani 1 1 d . U . . .
H57 H 0.110328 0.410010 0.248453 0.089 Uiso 1 1 calc R U . . .
C58 C 0.2155(6) 0.3051(5) 0.2193(4) 0.075(2) Uani 1 1 d . U . . .
H58 H 0.178585 0.280509 0.246390 0.090 Uiso 1 1 calc R U . . .
C59 C 0.3100(6) 0.2630(5) 0.1793(4) 0.070(2) Uani 1 1 d . U . . .
H59 H 0.336697 0.210366 0.180576 0.084 Uiso 1 1 calc R U . . .
C60 C 0.3679(6) 0.2971(4) 0.1364(4) 0.0598(17) Uani 1 1 d . U . . .
C61 C 0.4720(6) 0.2479(4) 0.0952(4) 0.072(2) Uani 1 1 d . U . . .
H61 H 0.502347 0.281537 0.071333 0.086 Uiso 1 1 calc R U . . .
C62 C 0.4858(7) 0.1877(5) 0.0383(5) 0.105(3) Uani 1 1 d . U . . .
H62A H 0.452812 0.156202 0.060168 0.158 Uiso 1 1 calc R U . . .
H62B H 0.552842 0.155952 0.014425 0.158 Uiso 1 1 calc R U . . .
H62C H 0.460331 0.213142 0.004601 0.158 Uiso 1 1 calc R U . . .
C63 C 0.5222(6) 0.2083(5) 0.1450(5) 0.106(3) Uani 1 1 d . U . . .
H63A H 0.518120 0.246877 0.177888 0.159 Uiso 1 1 calc R U . . .
H63B H 0.588332 0.176525 0.117340 0.159 Uiso 1 1 calc R U . . .
H63C H 0.491562 0.176930 0.170679 0.159 Uiso 1 1 calc R U . . .
C64 C 0.1814(6) 0.5080(5) 0.1837(4) 0.073(2) Uani 1 1 d . U . . .
H64 H 0.227487 0.523631 0.148292 0.087 Uiso 1 1 calc R U . . .
C65 C 0.0899(6) 0.5358(5) 0.1686(5) 0.106(3) Uani 1 1 d . U . . .
H65A H 0.104481 0.514489 0.121051 0.159 Uiso 1 1 calc R U . . .
H65B H 0.062792 0.591097 0.173575 0.159 Uiso 1 1 calc R U . . .
H65C H 0.044682 0.519280 0.201704 0.159 Uiso 1 1 calc R U . . .
C66 C 0.1585(8) 0.5478(5) 0.2578(5) 0.127(4) Uani 1 1 d . U . . .
H66A H 0.109805 0.536313 0.292861 0.191 Uiso 1 1 calc R U . . .
H66B H 0.136066 0.602636 0.258335 0.191 Uiso 1 1 calc R U . . .
H66C H 0.215334 0.529399 0.268357 0.191 Uiso 1 1 calc R U . . .
C67 C 0.6694(5) 0.5457(4) 0.1566(4) 0.0555(18) Uani 1 1 d . U . . .
H67 H 0.704998 0.553280 0.180762 0.067 Uiso 1 1 calc R U . . .
C68 C 0.7361(6) 0.6153(4) 0.0726(4) 0.0596(17) Uani 1 1 d . U . . .
C69 C 0.7366(6) 0.6349(5) 0.0002(4) 0.080(2) Uani 1 1 d . U . . .
H69A H 0.671285 0.663896 0.003921 0.095 Uiso 1 1 calc R U . . .
H69B H 0.763234 0.587560 -0.032599 0.095 Uiso 1 1 calc R U . . .
C70 C 0.7962(7) 0.6829(6) -0.0294(5) 0.091(2) Uani 1 1 d . U . . .
H70 H 0.794868 0.695209 -0.075907 0.109 Uiso 1 1 calc R U . . .
C71 C 0.7531(7) 0.7552(5) 0.0216(5) 0.104(3) Uani 1 1 d . U . . .
H71A H 0.686544 0.783021 0.027719 0.124 Uiso 1 1 calc R U . . .
H71B H 0.786592 0.787875 0.002659 0.124 Uiso 1 1 calc R U . . .
C72 C 0.7590(7) 0.7375(5) 0.0932(5) 0.097(2) Uani 1 1 d . U . . .
H72 H 0.733803 0.785346 0.125946 0.116 Uiso 1 1 calc R U . . .
C73 C 0.8617(7) 0.6866(5) 0.0853(5) 0.093(2) Uani 1 1 d . U . . .
H73A H 0.901242 0.715271 0.069090 0.112 Uiso 1 1 calc R U . . .
H73B H 0.862056 0.673228 0.131268 0.112 Uiso 1 1 calc R U . . .
C74 C 0.9031(7) 0.6146(6) 0.0340(5) 0.094(2) Uani 1 1 d . U . . .
H74 H 0.969543 0.583603 0.028434 0.112 Uiso 1 1 calc R U . . .
C75 C 0.8978(7) 0.6345(6) -0.0367(5) 0.100(3) Uani 1 1 d . U . . .
H75A H 0.937366 0.662467 -0.056633 0.120 Uiso 1 1 calc R U . . .
H75B H 0.922879 0.587278 -0.069349 0.120 Uiso 1 1 calc R U . . .
C76 C 0.8396(6) 0.5690(5) 0.0638(5) 0.085(2) Uani 1 1 d . U . . .
H76A H 0.865487 0.521297 0.031675 0.101 Uiso 1 1 calc R U . . .
H76B H 0.841669 0.555847 0.109452 0.101 Uiso 1 1 calc R U . . .
C77 C 0.6969(6) 0.6903(5) 0.1219(4) 0.085(2) Uani 1 1 d . U . . .
H77A H 0.695928 0.679139 0.168651 0.102 Uiso 1 1 calc R U . . .
H77B H 0.631549 0.721030 0.126516 0.102 Uiso 1 1 calc R U . . .
C78 C 0.7324(5) 0.4138(4) -0.0183(4) 0.064(2) Uani 1 1 d . . . . .
H78A H 0.724282 0.392153 -0.057549 0.077 Uiso 1 1 calc R U . . .
H78B H 0.780300 0.433955 -0.040169 0.077 Uiso 1 1 calc R U . . .
C79 C 0.8495(7) 0.3519(5) 0.0756(5) 0.110(3) Uani 1 1 d . . . . .
H79A H 0.894624 0.372868 0.050497 0.165 Uiso 1 1 calc R U . . .
H79B H 0.881492 0.305630 0.091821 0.165 Uiso 1 1 calc R U . . .
H79C H 0.799322 0.388901 0.115627 0.165 Uiso 1 1 calc R U . . .
C80 C 0.8996(7) 0.2505(5) -0.0577(5) 0.128(4) Uani 1 1 d . . . . .
H80A H 0.875742 0.229030 -0.085649 0.192 Uiso 1 1 calc R U . . .
H80B H 0.934357 0.210737 -0.036420 0.192 Uiso 1 1 calc R U . . .
H80C H 0.941513 0.271954 -0.087566 0.192 Uiso 1 1 calc R U . . .
C81 C 0.7168(6) 0.2816(5) 0.0660(5) 0.094(3) Uani 1 1 d . . . . .
H81A H 0.666583 0.317263 0.106956 0.142 Uiso 1 1 calc R U . . .
H81B H 0.753753 0.236596 0.080963 0.142 Uiso 1 1 calc R U . . .
H81C H 0.689256 0.267020 0.036602 0.142 Uiso 1 1 calc R U . . .
C89 C -0.0407(8) 0.3212(7) 0.3030(8) 0.192(5) Uani 0.678(11) 1 d D U P E 1
C90 C 0.0033(10) 0.2591(9) 0.3343(7) 0.179(5) Uani 0.678(11) 1 d D U P E 1
H90 H -0.008762 0.265850 0.382589 0.215 Uiso 0.678(11) 1 calc R U P E 1
C91 C 0.0647(9) 0.1879(8) 0.2927(10) 0.177(6) Uani 0.678(11) 1 d D U P E 1
H91 H 0.093924 0.146599 0.313070 0.213 Uiso 0.678(11) 1 calc R U P E 1
C92 C 0.0829(11) 0.1781(8) 0.2196(10) 0.194(6) Uani 0.678(11) 1 d D U P E 1
H92 H 0.124551 0.130379 0.191612 0.233 Uiso 0.678(11) 1 calc R U P E 1
C93 C 0.0390(12) 0.2392(10) 0.1894(7) 0.189(6) Uani 0.678(11) 1 d D U P E 1
H93 H 0.050413 0.232514 0.141172 0.227 Uiso 0.678(11) 1 calc R U P E 1
C94 C -0.0230(10) 0.3115(9) 0.2315(7) 0.181(5) Uani 0.678(11) 1 d D U P E 1
H94 H -0.051985 0.352825 0.211103 0.218 Uiso 0.678(11) 1 calc R U P E 1
C95 C -0.1075(13) 0.3982(10) 0.3487(11) 0.244(8) Uani 0.678(11) 1 d D U P E 1
H95A H -0.152126 0.391191 0.391042 0.366 Uiso 0.678(11) 1 calc R U P E 1
H95B H -0.141891 0.431245 0.322854 0.366 Uiso 0.678(11) 1 calc R U P E 1
H95C H -0.071146 0.421417 0.361441 0.366 Uiso 0.678(11) 1 calc R U P E 1
C96 C 0.2694(16) -0.3648(11) 0.4182(12) 0.185(6) Uani 0.309(10) 1 d D U P F 1
C97 C 0.1757(16) -0.3207(14) 0.4557(13) 0.194(6) Uani 0.309(10) 1 d D U P F 1
H97 H 0.149373 -0.320727 0.504395 0.233 Uiso 0.309(10) 1 calc R U P F 1
C98 C 0.1191(16) -0.2758(14) 0.4217(18) 0.196(7) Uani 0.309(10) 1 d D U P F 1
H98 H 0.054521 -0.245422 0.447311 0.236 Uiso 0.309(10) 1 calc R U P F 1
C99 C 0.159(2) -0.2762(15) 0.3505(18) 0.195(7) Uani 0.309(10) 1 d D U P F 1
H99 H 0.120705 -0.245692 0.327410 0.233 Uiso 0.309(10) 1 calc R U P F 1
C100 C 0.254(2) -0.3213(19) 0.3124(13) 0.191(7) Uani 0.309(10) 1 d D U P F 1
H100 H 0.280058 -0.321721 0.263674 0.229 Uiso 0.309(10) 1 calc R U P F 1
C101 C 0.3096(17) -0.3656(17) 0.3464(12) 0.185(6) Uani 0.309(10) 1 d D U P F 1
H101 H 0.374189 -0.395953 0.321116 0.222 Uiso 0.309(10) 1 calc R U P F 1
C102 C 0.330(2) -0.4128(16) 0.4539(18) 0.173(9) Uani 0.309(10) 1 d D U P F 1
H10A H 0.375927 -0.392983 0.454188 0.259 Uiso 0.309(10) 1 d R U P F 1
H10B H 0.362867 -0.462913 0.425438 0.259 Uiso 0.309(10) 1 d R U P F 1
H10C H 0.294457 -0.416743 0.501649 0.259 Uiso 0.309(10) 1 d R U P F 1
C106 C 0.8326(18) -0.0469(12) 0.0366(14) 0.243(7) Uani 0.356(11) 1 d D U P G 1
C107 C 0.852(2) -0.0280(14) 0.0930(17) 0.246(7) Uani 0.356(11) 1 d D U P G 1
H107 H 0.914553 -0.035233 0.086369 0.295 Uiso 0.356(11) 1 calc R U P G 1
C108 C 0.780(3) 0.0020(16) 0.1595(15) 0.244(8) Uani 0.356(11) 1 d D U P G 1
H108 H 0.792709 0.014916 0.197547 0.293 Uiso 0.356(11) 1 calc R U P G 1
C109 C 0.687(2) 0.013(2) 0.1691(15) 0.239(7) Uani 0.356(11) 1 d D U P G 1
H109 H 0.638468 0.032444 0.213671 0.286 Uiso 0.356(11) 1 calc R U P G 1
C110 C 0.6678(19) -0.006(3) 0.112(2) 0.239(7) Uani 0.356(11) 1 d D U P G 1
H110 H 0.605693 0.000802 0.118864 0.287 Uiso 0.356(11) 1 calc R U P G 1
C111 C 0.740(2) -0.036(2) 0.0462(17) 0.240(7) Uani 0.356(11) 1 d D U P G 1
H111 H 0.726973 -0.048657 0.008109 0.288 Uiso 0.356(11) 1 calc R U P G 1
C112 C 0.912(2) -0.0795(19) -0.0360(16) 0.269(12) Uani 0.356(11) 1 d D U P G 1
H11A H 0.944292 -0.045878 -0.049441 0.403 Uiso 0.356(11) 1 calc R U P G 1
H11B H 0.884834 -0.083787 -0.070045 0.403 Uiso 0.356(11) 1 calc R U P G 1
H11C H 0.956396 -0.129639 -0.034535 0.403 Uiso 0.356(11) 1 calc R U P G 1
C89A C 0.0124(15) 0.2488(15) 0.2559(14) 0.189(5) Uani 0.322(11) 1 d D U P E 2
C90A C 0.0000(17) 0.2737(17) 0.3255(14) 0.183(6) Uani 0.322(11) 1 d D U P E 2
H90A H 0.025748 0.238274 0.352142 0.220 Uiso 0.322(11) 1 calc R U P E 2
C91A C -0.051(2) 0.3510(18) 0.3536(15) 0.196(6) Uani 0.322(11) 1 d D U P E 2
H91A H -0.059417 0.367934 0.399409 0.235 Uiso 0.322(11) 1 calc R U P E 2
C92A C -0.0896(19) 0.4045(15) 0.313(2) 0.202(7) Uani 0.322(11) 1 d D U P E 2
H92A H -0.123562 0.456558 0.331623 0.243 Uiso 0.322(11) 1 calc R U P E 2
C93A C -0.078(2) 0.3799(17) 0.2450(19) 0.193(6) Uani 0.322(11) 1 d D U P E 2
H93A H -0.103414 0.415175 0.218305 0.231 Uiso 0.322(11) 1 calc R U P E 2
C94A C -0.026(2) 0.3008(18) 0.2164(14) 0.189(6) Uani 0.322(11) 1 d D U P E 2
H94A H -0.017036 0.283967 0.170661 0.227 Uiso 0.322(11) 1 calc R U P E 2
C95A C 0.068(2) 0.1642(16) 0.226(2) 0.204(9) Uani 0.322(11) 1 d D U P E 2
H95D H 0.129765 0.146858 0.229570 0.306 Uiso 0.322(11) 1 calc R U P E 2
H95E H 0.075773 0.156229 0.177661 0.306 Uiso 0.322(11) 1 calc R U P E 2
H95F H 0.033751 0.135639 0.253465 0.306 Uiso 0.322(11) 1 calc R U P E 2
C96A C 0.1818(12) -0.2775(9) 0.4216(11) 0.194(6) Uani 0.441(10) 1 d D U P F 2
C97A C 0.2113(14) -0.2982(11) 0.4755(9) 0.185(7) Uani 0.441(10) 1 d D U P F 2
H97A H 0.176351 -0.268324 0.520258 0.222 Uiso 0.441(10) 1 calc R U P F 2
C98A C 0.2928(16) -0.3635(13) 0.4647(12) 0.190(6) Uani 0.441(10) 1 d D U P F 2
H98A H 0.313043 -0.377738 0.501988 0.228 Uiso 0.441(10) 1 calc R U P F 2
C99A C 0.3439(13) -0.4071(10) 0.3992(14) 0.183(6) Uani 0.441(10) 1 d D U P F 2
H99A H 0.399103 -0.451324 0.391668 0.219 Uiso 0.441(10) 1 calc R U P F 2
C103 C 0.3139(16) -0.3858(13) 0.3445(11) 0.187(6) Uani 0.441(10) 1 d D U P F 2
H103 H 0.349091 -0.415312 0.299561 0.225 Uiso 0.441(10) 1 calc R U P F 2
C104 C 0.2328(15) -0.3216(13) 0.3556(9) 0.191(6) Uani 0.441(10) 1 d D U P F 2
H104 H 0.211924 -0.307544 0.318537 0.230 Uiso 0.441(10) 1 calc R U P F 2
C105 C 0.0958(15) -0.2088(12) 0.4325(16) 0.217(9) Uani 0.441(10) 1 d D U P F 2
H10D H 0.043013 -0.223046 0.440320 0.325 Uiso 0.441(10) 1 calc R U P F 2
H10E H 0.105367 -0.183604 0.391208 0.325 Uiso 0.441(10) 1 calc R U P F 2
H10F H 0.082037 -0.174389 0.473168 0.325 Uiso 0.441(10) 1 calc R U P F 2
C113 C 0.8025(17) 0.0074(11) 0.0975(13) 0.245(7) Uani 0.394(11) 1 d D U P G 2
C114 C 0.823(2) -0.0042(14) 0.0259(12) 0.248(7) Uani 0.394(11) 1 d D U P G 2
H114 H 0.878234 -0.002320 -0.006604 0.297 Uiso 0.394(11) 1 calc R U P G 2
C115 C 0.760(2) -0.0188(15) 0.0020(14) 0.241(8) Uani 0.394(11) 1 d D U P G 2
H115 H 0.773774 -0.026732 -0.046432 0.289 Uiso 0.394(11) 1 calc R U P G 2
C116 C 0.678(2) -0.0215(18) 0.050(2) 0.240(7) Uani 0.394(11) 1 d D U P G 2
H116 H 0.635708 -0.031178 0.034328 0.288 Uiso 0.394(11) 1 calc R U P G 2
C117 C 0.658(2) -0.010(2) 0.1222(18) 0.239(7) Uani 0.394(11) 1 d D U P G 2
H117 H 0.602321 -0.011729 0.154772 0.287 Uiso 0.394(11) 1 calc R U P G 2
C118 C 0.720(2) 0.005(2) 0.1458(12) 0.240(7) Uani 0.394(11) 1 d D U P G 2
H118 H 0.706448 0.012471 0.194317 0.288 Uiso 0.394(11) 1 calc R U P G 2
C119 C 0.871(2) 0.0233(18) 0.124(2) 0.261(11) Uani 0.394(11) 1 d D U P G 2
H11D H 0.932985 -0.018620 0.103664 0.391 Uiso 0.394(11) 1 d R U P G 2
H11E H 0.847485 0.028330 0.174494 0.391 Uiso 0.394(11) 1 d R U P G 2
H11F H 0.875465 0.070280 0.109084 0.391 Uiso 0.394(11) 1 d R U P G 2
N1A N 0.494(2) -0.0389(7) 0.3094(11) 0.053(3) Uani 0.47(3) 1 d D U P B 2
C3A C 0.401(3) 0.0310(10) 0.2533(16) 0.055(3) Uani 0.47(3) 1 d D U P B 2
C4A C 0.3718(15) 0.0454(8) 0.1950(8) 0.061(4) Uani 0.47(3) 1 d D U P B 2
H4A H 0.327341 0.093553 0.194053 0.073 Uiso 0.47(3) 1 calc R U P B 2
C5A C 0.4121(18) -0.0152(8) 0.1387(8) 0.070(4) Uani 0.47(3) 1 d D U P B 2
H5A H 0.392748 -0.007140 0.100482 0.084 Uiso 0.47(3) 1 calc R U P B 2
C6A C 0.4795(17) -0.0860(8) 0.1385(8) 0.069(4) Uani 0.47(3) 1 d D U P B 2
H6A H 0.503808 -0.125312 0.100781 0.083 Uiso 0.47(3) 1 calc R U P B 2
C7A C 0.5114(15) -0.0997(7) 0.1929(8) 0.062(4) Uani 0.47(3) 1 d D U P B 2
H7A H 0.557739 -0.147546 0.192340 0.074 Uiso 0.47(3) 1 calc R U P B 2
C8A C 0.4732(18) -0.0405(7) 0.2491(10) 0.056(3) Uani 0.47(3) 1 d D U P B 2
C9A C 0.5747(13) -0.0986(8) 0.3188(6) 0.054(4) Uani 0.47(3) 1 d D U P B 2
H9AA H 0.631804 -0.090176 0.292861 0.065 Uiso 0.47(3) 1 calc R U P B 2
H9AB H 0.583225 -0.147730 0.297220 0.065 Uiso 0.47(3) 1 calc R U P B 2
N5A N 0.7715(15) 0.1781(14) 0.2853(12) 0.088(4) Uani 0.373(18) 1 d D U P A 2
C38A C 0.6040(12) 0.1256(10) 0.4272(11) 0.077(4) Uani 0.373(18) 1 d D U P A 2
H38A H 0.599866 0.110295 0.471292 0.092 Uiso 0.373(18) 1 calc R U P A 2
C39A C 0.6828(14) 0.1401(13) 0.3899(12) 0.078(4) Uani 0.373(18) 1 d D U P A 2
H39A H 0.728345 0.134332 0.409260 0.094 Uiso 0.373(18) 1 calc R U P A 2
C40A C 0.6949(14) 0.1631(10) 0.3242(12) 0.080(3) Uani 0.373(18) 1 d D U P A 2
C41A C 0.6215(16) 0.1694(12) 0.3016(11) 0.078(4) Uani 0.373(18) 1 d D U P A 2
H41A H 0.623710 0.184642 0.257751 0.093 Uiso 0.373(18) 1 calc R U P A 2
C42A C 0.5469(16) 0.1537(10) 0.3430(7) 0.076(4) Uani 0.373(18) 1 d D U P A 2
H42A H 0.500161 0.158998 0.324866 0.091 Uiso 0.373(18) 1 calc R U P A 2
C43A C 0.849(2) 0.166(2) 0.3097(16) 0.112(7) Uani 0.373(18) 1 d D U P A 2
H43D H 0.822384 0.181807 0.360259 0.168 Uiso 0.373(18) 1 calc R U P A 2
H43E H 0.883019 0.196390 0.286743 0.168 Uiso 0.373(18) 1 calc R U P A 2
H43F H 0.891460 0.112596 0.298383 0.168 Uiso 0.373(18) 1 calc R U P A 2
C44A C 0.789(2) 0.200(2) 0.2141(14) 0.107(8) Uani 0.373(18) 1 d D U P A 2
H44D H 0.737295 0.202936 0.200028 0.160 Uiso 0.373(18) 1 calc R U P A 2
H44E H 0.848115 0.162633 0.180820 0.160 Uiso 0.373(18) 1 calc R U P A 2
H44F H 0.791524 0.249843 0.214785 0.160 Uiso 0.373(18) 1 calc R U P A 2
N6A N 0.4996(15) 0.4617(14) 0.1932(8) 0.051(3) Uani 0.46(2) 1 d D U P D 2
C47A C 0.5877(15) 0.4751(14) 0.2527(8) 0.056(3) Uani 0.46(2) 1 d D U P D 2
C48A C 0.6138(14) 0.4710(12) 0.3117(7) 0.061(3) Uani 0.46(2) 1 d D U P D 2
H48A H 0.654738 0.493150 0.314334 0.074 Uiso 0.46(2) 1 calc R U P D 2
C49A C 0.5783(15) 0.4341(12) 0.3659(8) 0.064(3) Uani 0.46(2) 1 d D U P D 2
H49A H 0.599383 0.427957 0.403340 0.077 Uiso 0.46(2) 1 calc R U P D 2
C50A C 0.5106(16) 0.4054(13) 0.3656(8) 0.065(3) Uani 0.46(2) 1 d D U P D 2
H50A H 0.485021 0.383085 0.403864 0.078 Uiso 0.46(2) 1 calc R U P D 2
C51A C 0.4822(13) 0.4100(11) 0.3091(7) 0.059(3) Uani 0.46(2) 1 d D U P D 2
H51A H 0.438720 0.390109 0.307881 0.070 Uiso 0.46(2) 1 calc R U P D 2
C52A C 0.5203(15) 0.4450(13) 0.2545(8) 0.056(3) Uani 0.46(2) 1 d D U P D 2
C53A C 0.4223(12) 0.4505(13) 0.1828(8) 0.054(3) Uani 0.46(2) 1 d D U P D 2
H53C H 0.363191 0.495125 0.208168 0.065 Uiso 0.46(2) 1 calc R U P D 2
H53D H 0.416257 0.406045 0.204131 0.065 Uiso 0.46(2) 1 calc R U P D 2
N10A N 0.2388(13) 0.8764(10) 0.1976(11) 0.106(4) Uani 0.49(2) 1 d D U P C 2
C82A C 0.4474(12) 0.6927(10) 0.1569(7) 0.094(4) Uani 0.49(2) 1 d D U P C 2
H82A H 0.491132 0.666768 0.177357 0.112 Uiso 0.49(2) 1 calc R U P C 2
C83A C 0.3929(10) 0.6982(10) 0.0701(9) 0.085(4) Uani 0.49(2) 1 d D U P C 2
H83A H 0.396866 0.676518 0.027557 0.101 Uiso 0.49(2) 1 calc R U P C 2
C84A C 0.3769(13) 0.7641(10) 0.1921(10) 0.097(4) Uani 0.49(2) 1 d D U P C 2
H84A H 0.374754 0.784401 0.234543 0.117 Uiso 0.49(2) 1 calc R U P C 2
C85A C 0.3098(12) 0.8054(9) 0.1648(10) 0.096(3) Uani 0.49(2) 1 d D U P C 2
C86A C 0.3186(13) 0.7710(10) 0.1016(11) 0.092(4) Uani 0.49(2) 1 d D U P C 2
H86A H 0.275679 0.795813 0.080094 0.111 Uiso 0.49(2) 1 calc R U P C 2
C87A C 0.1719(19) 0.9226(14) 0.1664(14) 0.131(8) Uani 0.49(2) 1 d D U P C 2
H87D H 0.201759 0.948821 0.131839 0.197 Uiso 0.49(2) 1 calc R U P C 2
H87E H 0.115721 0.959838 0.203003 0.197 Uiso 0.49(2) 1 calc R U P C 2
H87F H 0.154160 0.889641 0.143743 0.197 Uiso 0.49(2) 1 calc R U P C 2
C88A C 0.2354(19) 0.9137(14) 0.2601(12) 0.112(7) Uani 0.49(2) 1 d D U P C 2
H88D H 0.222909 0.884613 0.298318 0.168 Uiso 0.49(2) 1 calc R U P C 2
H88E H 0.185332 0.964752 0.273075 0.168 Uiso 0.49(2) 1 calc R U P C 2
H88F H 0.295732 0.916685 0.250898 0.168 Uiso 0.49(2) 1 calc R U P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Y1 Y1 3.9932(13) 2_656 ?
Y1 O1 2.329(4) . ?
Y1 O1 2.399(4) 2_656 ?
Y1 N2 2.672(5) 2_656 ?
Y1 N3 2.591(5) . ?
Y1 N4 2.483(6) . ?
Y1 C1 2.391(6) . ?
Y1 C10 2.955(6) 2_656 ?
Y1 C34 2.422(7) . ?
Si1 C34 1.834(7) . ?
Si1 C35 1.863(9) . ?
Si1 C36 1.899(9) . ?
Si1 C37 1.872(9) . ?
O1 C10 1.310(7) . ?
N2 C10 1.286(8) . ?
N2 C11 1.446(8) . ?
N3 C23 1.293(8) . ?
N3 C24 1.488(8) . ?
N4 C38 1.324(10) . ?
N4 C42 1.336(9) . ?
N4 C38A 1.327(11) . ?
N4 C42A 1.338(11) . ?
N5 C40 1.359(11) . ?
N5 C43 1.449(13) . ?
N5 C44 1.469(11) . ?
C38 H38 0.9300 . ?
C38 C39 1.375(11) . ?
C39 H39 0.9300 . ?
C39 C40 1.375(11) . ?
C40 C41 1.393(11) . ?
C41 H41 0.9300 . ?
C41 C42 1.356(10) . ?
C42 H42 0.9300 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C1 C2 1.398(8) . ?
C1 N1 1.383(9) . ?
C1 N1A 1.369(9) . ?
C2 C3 1.428(10) . ?
C2 C23 1.429(9) . ?
C2 C3A 1.443(10) . ?
N1 C8 1.393(9) . ?
N1 C9 1.433(9) . ?
C3 C4 1.414(11) . ?
C3 C8 1.395(10) . ?
C4 H4 0.9300 . ?
C4 C5 1.395(11) . ?
C5 H5 0.9300 . ?
C5 C6 1.377(12) . ?
C6 H6 0.9300 . ?
C6 C7 1.366(12) . ?
C7 H7 0.9300 . ?
C7 C8 1.388(11) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.525(10) . ?
C10 C9A 1.538(11) . ?
C11 C12 1.397(9) . ?
C11 C16 1.395(10) . ?
C12 C13 1.406(10) . ?
C12 C20 1.505(10) . ?
C13 H13 0.9300 . ?
C13 C14 1.352(11) . ?
C14 H14 0.9300 . ?
C14 C15 1.367(11) . ?
C15 H15 0.9300 . ?
C15 C16 1.396(10) . ?
C16 C17 1.492(10) . ?
C17 H17 0.9800 . ?
C17 C18 1.548(11) . ?
C17 C19 1.542(12) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20 0.9800 . ?
C20 C21 1.519(10) . ?
C20 C22 1.525(10) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23 0.9300 . ?
C24 C25 1.513(10) . ?
C24 C32 1.512(9) . ?
C24 C33 1.541(10) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C26 1.545(10) . ?
C26 H26 0.9800 . ?
C26 C27 1.536(11) . ?
C26 C31 1.538(12) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C28 1.525(12) . ?
C28 H28 0.9800 . ?
C28 C29 1.504(12) . ?
C28 C32 1.560(10) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.516(11) . ?
C30 H30 0.9800 . ?
C30 C31 1.478(12) . ?
C30 C33 1.543(10) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
Y2 Y2 3.9977(13) 2_665 ?
Y2 O2 2.334(4) . ?
Y2 O2 2.391(4) 2_665 ?
Y2 N7 2.653(5) 2_665 ?
Y2 N8 2.597(5) . ?
Y2 N9 2.504(6) . ?
Y2 C45 2.397(6) . ?
Y2 C54 2.959(6) 2_665 ?
Y2 C78 2.408(7) . ?
Si2 C78 1.824(7) . ?
Si2 C79 1.888(9) . ?
Si2 C80 1.881(9) . ?
Si2 C81 1.873(8) . ?
O2 C54 1.317(7) . ?
N7 C54 1.293(8) . ?
N7 C55 1.460(8) . ?
N8 C67 1.289(8) . ?
N8 C68 1.477(8) . ?
N9 C82 1.339(11) . ?
N9 C83 1.322(11) . ?
N9 C82A 1.337(11) . ?
N9 C83A 1.318(11) . ?
N10 C85 1.367(12) . ?
N10 C87 1.459(15) . ?
N10 C88 1.428(13) . ?
C82 H82 0.9300 . ?
C82 C84 1.381(12) . ?
C83 H83 0.9300 . ?
C83 C86 1.405(12) . ?
C84 H84 0.9300 . ?
C84 C85 1.377(13) . ?
C85 C86 1.377(13) . ?
C86 H86 0.9300 . ?
C87 H87A 0.9600 . ?
C87 H87B 0.9600 . ?
C87 H87C 0.9600 . ?
C88 H88A 0.9600 . ?
C88 H88B 0.9600 . ?
C88 H88C 0.9600 . ?
C45 C46 1.401(8) . ?
C45 N6 1.380(9) . ?
C45 N6A 1.372(9) . ?
C46 C47 1.446(10) . ?
C46 C67 1.415(9) . ?
C46 C47A 1.454(10) . ?
N6 C52 1.410(9) . ?
N6 C53 1.436(9) . ?
C47 C48 1.403(10) . ?
C47 C52 1.409(10) . ?
C48 H48 0.9300 . ?
C48 C49 1.378(11) . ?
C49 H49 0.9300 . ?
C49 C50 1.409(12) . ?
C50 H50 0.9300 . ?
C50 C51 1.375(11) . ?
C51 H51 0.9300 . ?
C51 C52 1.374(10) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C53 C54 1.489(13) . ?
C54 C53A 1.559(15) . ?
C55 C56 1.399(9) . ?
C55 C60 1.413(9) . ?
C56 C57 1.391(9) . ?
C56 C64 1.513(10) . ?
C57 H57 0.9300 . ?
C57 C58 1.357(10) . ?
C58 H58 0.9300 . ?
C58 C59 1.363(10) . ?
C59 H59 0.9300 . ?
C59 C60 1.399(9) . ?
C60 C61 1.500(10) . ?
C61 H61 0.9800 . ?
C61 C62 1.521(10) . ?
C61 C63 1.541(10) . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C64 H64 0.9800 . ?
C64 C65 1.525(10) . ?
C64 C66 1.541(11) . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 0.9600 . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C67 H67 0.9300 . ?
C68 C69 1.515(9) . ?
C68 C76 1.521(10) . ?
C68 C77 1.518(10) . ?
C69 H69A 0.9700 . ?
C69 H69B 0.9700 . ?
C69 C70 1.551(10) . ?
C70 H70 0.9800 . ?
C70 C71 1.486(12) . ?
C70 C75 1.509(12) . ?
C71 H71A 0.9700 . ?
C71 H71B 0.9700 . ?
C71 C72 1.522(12) . ?
C72 H72 0.9800 . ?
C72 C73 1.530(12) . ?
C72 C77 1.565(10) . ?
C73 H73A 0.9700 . ?
C73 H73B 0.9700 . ?
C73 C74 1.489(11) . ?
C74 H74 0.9800 . ?
C74 C75 1.510(11) . ?
C74 C76 1.559(10) . ?
C75 H75A 0.9700 . ?
C75 H75B 0.9700 . ?
C76 H76A 0.9700 . ?
C76 H76B 0.9700 . ?
C77 H77A 0.9700 . ?
C77 H77B 0.9700 . ?
C78 H78A 0.9700 . ?
C78 H78B 0.9700 . ?
C79 H79A 0.9600 . ?
C79 H79B 0.9600 . ?
C79 H79C 0.9600 . ?
C80 H80A 0.9600 . ?
C80 H80B 0.9600 . ?
C80 H80C 0.9600 . ?
C81 H81A 0.9600 . ?
C81 H81B 0.9600 . ?
C81 H81C 0.9600 . ?
C89 C90 1.407(8) . ?
C89 C94 1.377(8) . ?
C89 C95 1.506(10) . ?
C90 H90 0.9300 . ?
C90 C91 1.386(9) . ?
C91 H91 0.9300 . ?
C91 C92 1.408(9) . ?
C92 H92 0.9300 . ?
C92 C93 1.382(9) . ?
C93 H93 0.9300 . ?
C93 C94 1.405(9) . ?
C94 H94 0.9300 . ?
C95 H95A 0.9600 . ?
C95 H95B 0.9600 . ?
C95 H95C 0.9600 . ?
C96 C97 1.352(9) . ?
C96 C101 1.370(9) . ?
C96 C102 1.467(10) . ?
C97 H97 0.9300 . ?
C97 C98 1.380(9) . ?
C98 H98 0.9300 . ?
C98 C99 1.362(9) . ?
C99 H99 0.9300 . ?
C99 C100 1.373(9) . ?
C100 H100 0.9300 . ?
C100 C101 1.369(9) . ?
C101 H101 0.9300 . ?
C102 H10A 0.9596 . ?
C102 H10B 0.9601 . ?
C102 H10C 0.9601 . ?
C106 C107 1.378(9) . ?
C106 C111 1.381(9) . ?
C106 C112 1.511(10) . ?
C107 H107 0.9300 . ?
C107 C108 1.386(9) . ?
C108 H108 0.9300 . ?
C108 C109 1.380(9) . ?
C109 H109 0.9300 . ?
C109 C110 1.382(9) . ?
C110 H110 0.9300 . ?
C110 C111 1.378(9) . ?
C111 H111 0.9300 . ?
C112 H11A 0.9600 . ?
C112 H11B 0.9600 . ?
C112 H11C 0.9600 . ?
C89A C90A 1.413(11) . ?
C89A C94A 1.371(11) . ?
C89A C95A 1.506(12) . ?
C90A H90A 0.9300 . ?
C90A C91A 1.382(12) . ?
C91A H91A 0.9300 . ?
C91A C92A 1.414(12) . ?
C92A H92A 0.9300 . ?
C92A C93A 1.375(12) . ?
C93A H93A 0.9300 . ?
C93A C94A 1.413(12) . ?
C94A H94A 0.9300 . ?
C95A H95D 0.9600 . ?
C95A H95E 0.9600 . ?
C95A H95F 0.9600 . ?
C96A C97A 1.347(11) . ?
C96A C104 1.372(11) . ?
C96A C105 1.450(12) . ?
C97A H97A 0.9300 . ?
C97A C98A 1.374(11) . ?
C98A H98A 0.9300 . ?
C98A C99A 1.360(12) . ?
C99A H99A 0.9300 . ?
C99A C103 1.369(12) . ?
C103 H103 0.9300 . ?
C103 C104 1.359(11) . ?
C104 H104 0.9300 . ?
C105 H10D 0.9600 . ?
C105 H10E 0.9600 . ?
C105 H10F 0.9600 . ?
C113 C114 1.375(12) . ?
C113 C118 1.381(12) . ?
C113 C119 1.513(13) . ?
C114 H114 0.9300 . ?
C114 C115 1.384(12) . ?
C115 H115 0.9300 . ?
C115 C116 1.376(12) . ?
C116 H116 0.9300 . ?
C116 C117 1.382(12) . ?
C117 H117 0.9300 . ?
C117 C118 1.375(12) . ?
C118 H118 0.9300 . ?
C119 H11D 0.9600 . ?
C119 H11E 0.9600 . ?
C119 H11F 0.9600 . ?
N1A C8A 1.390(9) . ?
N1A C9A 1.441(11) . ?
C3A C4A 1.413(11) . ?
C3A C8A 1.398(10) . ?
C4A H4A 0.9300 . ?
C4A C5A 1.400(11) . ?
C5A H5A 0.9300 . ?
C5A C6A 1.373(12) . ?
C6A H6A 0.9300 . ?
C6A C7A 1.365(12) . ?
C7A H7A 0.9300 . ?
C7A C8A 1.387(11) . ?
C9A H9AA 0.9700 . ?
C9A H9AB 0.9700 . ?
N5A C40A 1.358(12) . ?
N5A C43A 1.452(14) . ?
N5A C44A 1.468(13) . ?
C38A H38A 0.9300 . ?
C38A C39A 1.375(12) . ?
C39A H39A 0.9300 . ?
C39A C40A 1.375(13) . ?
C40A C41A 1.392(13) . ?
C41A H41A 0.9300 . ?
C41A C42A 1.356(12) . ?
C42A H42A 0.9300 . ?
C43A H43D 0.9600 . ?
C43A H43E 0.9600 . ?
C43A H43F 0.9600 . ?
C44A H44D 0.9600 . ?
C44A H44E 0.9600 . ?
C44A H44F 0.9600 . ?
N6A C52A 1.408(9) . ?
N6A C53A 1.440(10) . ?
C47A C48A 1.401(10) . ?
C47A C52A 1.410(10) . ?
C48A H48A 0.9300 . ?
C48A C49A 1.379(11) . ?
C49A H49A 0.9300 . ?
C49A C50A 1.408(12) . ?
C50A H50A 0.9300 . ?
C50A C51A 1.372(11) . ?
C51A H51A 0.9300 . ?
C51A C52A 1.374(10) . ?
C53A H53C 0.9700 . ?
C53A H53D 0.9700 . ?
N10A C85A 1.367(13) . ?
N10A C87A 1.456(15) . ?
N10A C88A 1.430(13) . ?
C82A H82A 0.9300 . ?
C82A C84A 1.380(12) . ?
C83A H83A 0.9300 . ?
C83A C86A 1.402(12) . ?
C84A H84A 0.9300 . ?
C84A C85A 1.376(13) . ?
C85A C86A 1.379(13) . ?
C86A H86A 0.9300 . ?
C87A H87D 0.9600 . ?
C87A H87E 0.9600 . ?
C87A H87F 0.9600 . ?
C88A H88D 0.9600 . ?
C88A H88E 0.9600 . ?
C88A H88F 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Y1 Y1 32.92(10) . 2_656 ?
O1 Y1 Y1 31.83(10) 2_656 2_656 ?
O1 Y1 O1 64.75(16) . 2_656 ?
O1 Y1 N2 51.41(15) 2_656 2_656 ?
O1 Y1 N2 116.11(15) . 2_656 ?
O1 Y1 N3 139.87(15) . . ?
O1 Y1 N3 153.33(15) 2_656 . ?
O1 Y1 N4 93.26(15) . . ?
O1 Y1 N4 88.88(17) 2_656 . ?
O1 Y1 C1 71.90(18) . . ?
O1 Y1 C10 90.32(18) . 2_656 ?
O1 Y1 C10 25.76(16) 2_656 2_656 ?
O1 Y1 C34 100.6(2) 2_656 . ?
O1 Y1 C34 97.1(2) . . ?
N2 Y1 Y1 83.21(12) 2_656 2_656 ?
N2 Y1 C10 25.81(16) 2_656 2_656 ?
N3 Y1 Y1 169.37(12) . 2_656 ?
N3 Y1 N2 103.42(17) . 2_656 ?
N3 Y1 C10 129.09(18) . 2_656 ?
N4 Y1 Y1 91.22(13) . 2_656 ?
N4 Y1 N2 88.27(17) . 2_656 ?
N4 Y1 N3 80.80(18) . . ?
N4 Y1 C10 90.46(19) . 2_656 ?
C1 Y1 Y1 104.34(16) . 2_656 ?
C1 Y1 O1 135.53(19) . 2_656 ?
C1 Y1 N2 169.24(19) . 2_656 ?
C1 Y1 N3 68.02(19) . . ?
C1 Y1 N4 84.0(2) . . ?
C1 Y1 C10 161.0(2) . 2_656 ?
C1 Y1 C34 94.0(2) . . ?
C10 Y1 Y1 57.46(14) 2_656 2_656 ?
C34 Y1 Y1 100.53(18) . 2_656 ?
C34 Y1 N2 92.1(2) . 2_656 ?
C34 Y1 N3 87.6(2) . . ?
C34 Y1 N4 168.2(2) . . ?
C34 Y1 C10 95.0(2) . 2_656 ?
C34 Si1 C35 112.9(4) . . ?
C34 Si1 C36 113.6(4) . . ?
C34 Si1 C37 112.2(4) . . ?
C35 Si1 C36 106.0(5) . . ?
C35 Si1 C37 105.1(5) . . ?
C37 Si1 C36 106.3(5) . . ?
Y1 O1 Y1 115.24(16) . 2_656 ?
C10 O1 Y1 101.5(4) . 2_656 ?
C10 O1 Y1 142.5(4) . . ?
C10 N2 Y1 89.5(4) . 2_656 ?
C10 N2 C11 121.9(5) . . ?
C11 N2 Y1 148.0(4) . 2_656 ?
C23 N3 Y1 112.7(4) . . ?
C23 N3 C24 117.9(5) . . ?
C24 N3 Y1 129.4(4) . . ?
C38 N4 Y1 122.3(7) . . ?
C38 N4 C42 113.1(10) . . ?
C42 N4 Y1 124.6(8) . . ?
C38A N4 Y1 123.9(10) . . ?
C38A N4 C42A 111.1(14) . . ?
C42A N4 Y1 124.1(11) . . ?
C40 N5 C43 120.1(11) . . ?
C40 N5 C44 122.4(11) . . ?
C43 N5 C44 117.5(10) . . ?
N4 C38 H38 116.9 . . ?
N4 C38 C39 126.2(12) . . ?
C39 C38 H38 116.9 . . ?
C38 C39 H39 120.3 . . ?
C38 C39 C40 119.3(11) . . ?
C40 C39 H39 120.3 . . ?
N5 C40 C39 123.5(11) . . ?
N5 C40 C41 120.7(11) . . ?
C39 C40 C41 115.8(10) . . ?
C40 C41 H41 120.2 . . ?
C42 C41 C40 119.6(11) . . ?
C42 C41 H41 120.2 . . ?
N4 C42 C41 126.1(12) . . ?
N4 C42 H42 117.0 . . ?
C41 C42 H42 117.0 . . ?
N5 C43 H43A 109.5 . . ?
N5 C43 H43B 109.5 . . ?
N5 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N5 C44 H44A 109.5 . . ?
N5 C44 H44B 109.5 . . ?
N5 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C2 C1 Y1 117.0(5) . . ?
N1 C1 Y1 135.0(7) . . ?
N1 C1 C2 105.1(6) . . ?
N1A C1 Y1 135.5(6) . . ?
N1A C1 C2 107.0(6) . . ?
C1 C2 C3 110.1(6) . . ?
C1 C2 C23 119.0(6) . . ?
C1 C2 C3A 108.3(6) . . ?
C3 C2 C23 130.7(7) . . ?
C23 C2 C3A 132.6(7) . . ?
C1 N1 C8 111.2(6) . . ?
C1 N1 C9 126.1(7) . . ?
C8 N1 C9 122.7(7) . . ?
C4 C3 C2 135.4(8) . . ?
C8 C3 C2 105.8(6) . . ?
C8 C3 C4 118.6(8) . . ?
C3 C4 H4 121.1 . . ?
C5 C4 C3 117.8(8) . . ?
C5 C4 H4 121.1 . . ?
C4 C5 H5 119.1 . . ?
C6 C5 C4 121.9(9) . . ?
C6 C5 H5 119.1 . . ?
C5 C6 H6 119.5 . . ?
C7 C6 C5 120.9(9) . . ?
C7 C6 H6 119.5 . . ?
C6 C7 H7 120.8 . . ?
C6 C7 C8 118.4(9) . . ?
C8 C7 H7 120.8 . . ?
N1 C8 C3 107.6(6) . . ?
C7 C8 N1 129.8(8) . . ?
C7 C8 C3 122.4(8) . . ?
N1 C9 H9A 107.4 . . ?
N1 C9 H9B 107.4 . . ?
N1 C9 C10 119.7(7) . . ?
H9A C9 H9B 106.9 . . ?
C10 C9 H9A 107.4 . . ?
C10 C9 H9B 107.4 . . ?
O1 C10 Y1 52.7(3) . 2_656 ?
O1 C10 C9 122.1(7) . . ?
O1 C10 C9A 121.1(7) . . ?
N2 C10 Y1 64.7(3) . 2_656 ?
N2 C10 O1 116.9(6) . . ?
N2 C10 C9 120.2(6) . . ?
N2 C10 C9A 120.4(6) . . ?
C9 C10 Y1 174.6(6) . 2_656 ?
C12 C11 N2 118.9(7) . . ?
C16 C11 N2 119.6(6) . . ?
C16 C11 C12 121.4(7) . . ?
C11 C12 C13 117.6(8) . . ?
C11 C12 C20 125.0(7) . . ?
C13 C12 C20 117.4(7) . . ?
C12 C13 H13 119.3 . . ?
C14 C13 C12 121.4(8) . . ?
C14 C13 H13 119.3 . . ?
C13 C14 H14 119.9 . . ?
C13 C14 C15 120.3(8) . . ?
C15 C14 H14 119.9 . . ?
C14 C15 H15 119.2 . . ?
C14 C15 C16 121.5(9) . . ?
C16 C15 H15 119.2 . . ?
C11 C16 C15 117.6(8) . . ?
C11 C16 C17 122.4(7) . . ?
C15 C16 C17 120.0(8) . . ?
C16 C17 H17 108.0 . . ?
C16 C17 C18 115.6(8) . . ?
C16 C17 C19 112.0(7) . . ?
C18 C17 H17 108.0 . . ?
C19 C17 H17 108.0 . . ?
C19 C17 C18 104.7(8) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C12 C20 H20 107.6 . . ?
C12 C20 C21 111.5(7) . . ?
C12 C20 C22 112.3(7) . . ?
C21 C20 H20 107.6 . . ?
C21 C20 C22 109.9(7) . . ?
C22 C20 H20 107.6 . . ?
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 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N3 C23 C2 121.8(6) . . ?
N3 C23 H23 119.1 . . ?
C2 C23 H23 119.1 . . ?
N3 C24 C25 112.0(6) . . ?
N3 C24 C32 106.9(5) . . ?
N3 C24 C33 111.4(6) . . ?
C25 C24 C33 109.3(6) . . ?
C32 C24 C25 108.7(6) . . ?
C32 C24 C33 108.5(6) . . ?
C24 C25 H25A 109.3 . . ?
C24 C25 H25B 109.3 . . ?
C24 C25 C26 111.5(7) . . ?
H25A C25 H25B 108.0 . . ?
C26 C25 H25A 109.3 . . ?
C26 C25 H25B 109.3 . . ?
C25 C26 H26 111.0 . . ?
C27 C26 C25 108.0(7) . . ?
C27 C26 H26 111.0 . . ?
C27 C26 C31 108.3(8) . . ?
C31 C26 C25 107.2(7) . . ?
C31 C26 H26 111.0 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 108.1 . . ?
C28 C27 C26 110.8(8) . . ?
C28 C27 H27A 109.5 . . ?
C28 C27 H27B 109.5 . . ?
C27 C28 H28 110.0 . . ?
C27 C28 C32 106.8(8) . . ?
C29 C28 C27 110.8(8) . . ?
C29 C28 H28 110.0 . . ?
C29 C28 C32 109.2(7) . . ?
C32 C28 H28 110.0 . . ?
C28 C29 H29A 109.7 . . ?
C28 C29 H29B 109.7 . . ?
C28 C29 C30 110.0(8) . . ?
H29A C29 H29B 108.2 . . ?
C30 C29 H29A 109.7 . . ?
C30 C29 H29B 109.7 . . ?
C29 C30 H30 109.4 . . ?
C29 C30 C33 108.5(7) . . ?
C31 C30 C29 110.8(8) . . ?
C31 C30 H30 109.4 . . ?
C31 C30 C33 109.4(8) . . ?
C33 C30 H30 109.4 . . ?
C26 C31 H31A 109.2 . . ?
C26 C31 H31B 109.2 . . ?
C30 C31 C26 112.1(7) . . ?
C30 C31 H31A 109.2 . . ?
C30 C31 H31B 109.2 . . ?
H31A C31 H31B 107.9 . . ?
C24 C32 C28 110.8(6) . . ?
C24 C32 H32A 109.5 . . ?
C24 C32 H32B 109.5 . . ?
C28 C32 H32A 109.5 . . ?
C28 C32 H32B 109.5 . . ?
H32A C32 H32B 108.1 . . ?
C24 C33 C30 109.5(7) . . ?
C24 C33 H33A 109.8 . . ?
C24 C33 H33B 109.8 . . ?
C30 C33 H33A 109.8 . . ?
C30 C33 H33B 109.8 . . ?
H33A C33 H33B 108.2 . . ?
Y1 C34 H34A 103.6 . . ?
Y1 C34 H34B 103.6 . . ?
Si1 C34 Y1 134.5(4) . . ?
Si1 C34 H34A 103.6 . . ?
Si1 C34 H34B 103.6 . . ?
H34A C34 H34B 105.3 . . ?
Si1 C35 H35A 109.5 . . ?
Si1 C35 H35B 109.5 . . ?
Si1 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
Si1 C36 H36A 109.5 . . ?
Si1 C36 H36B 109.5 . . ?
Si1 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Si1 C37 H37A 109.5 . . ?
Si1 C37 H37B 109.5 . . ?
Si1 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O2 Y2 Y2 32.66(10) . 2_665 ?
O2 Y2 Y2 31.79(10) 2_665 2_665 ?
O2 Y2 O2 64.45(16) . 2_665 ?
O2 Y2 N7 51.54(15) 2_665 2_665 ?
O2 Y2 N7 115.91(15) . 2_665 ?
O2 Y2 N8 154.12(16) 2_665 . ?
O2 Y2 N8 140.07(15) . . ?
O2 Y2 N9 94.60(16) . . ?
O2 Y2 N9 90.14(18) 2_665 . ?
O2 Y2 C45 72.32(18) . . ?
O2 Y2 C45 135.63(19) 2_665 . ?
O2 Y2 C54 25.81(16) 2_665 2_665 ?
O2 Y2 C54 90.01(19) . 2_665 ?
O2 Y2 C78 96.6(2) . . ?
O2 Y2 C78 100.4(2) 2_665 . ?
N7 Y2 Y2 83.29(12) 2_665 2_665 ?
N7 Y2 C54 25.91(16) 2_665 2_665 ?
N8 Y2 Y2 170.38(12) . 2_665 ?
N8 Y2 N7 103.71(17) . 2_665 ?
N8 Y2 C54 129.56(19) . 2_665 ?
N9 Y2 Y2 92.77(14) . 2_665 ?
N9 Y2 N7 88.85(17) . 2_665 ?
N9 Y2 N8 80.93(18) . . ?
N9 Y2 C54 91.66(19) . 2_665 ?
C45 Y2 Y2 104.49(16) . 2_665 ?
C45 Y2 N7 169.35(19) . 2_665 ?
C45 Y2 N8 67.75(19) . . ?
C45 Y2 N9 83.6(2) . . ?
C45 Y2 C54 161.2(2) . 2_665 ?
C45 Y2 C78 93.8(2) . . ?
C54 Y2 Y2 57.43(15) 2_665 2_665 ?
C78 Y2 Y2 100.05(18) . 2_665 ?
C78 Y2 N7 91.92(19) . 2_665 ?
C78 Y2 N8 86.4(2) . . ?
C78 Y2 N9 167.2(2) . . ?
C78 Y2 C54 94.6(2) . 2_665 ?
C78 Si2 C79 112.4(4) . . ?
C78 Si2 C80 114.4(4) . . ?
C78 Si2 C81 112.5(4) . . ?
C80 Si2 C79 105.2(5) . . ?
C81 Si2 C79 105.9(4) . . ?
C81 Si2 C80 105.7(4) . . ?
Y2 O2 Y2 115.55(16) . 2_665 ?
C54 O2 Y2 141.6(4) . . ?
C54 O2 Y2 102.0(4) . 2_665 ?
C54 N7 Y2 90.4(4) . 2_665 ?
C54 N7 C55 120.9(5) . . ?
C55 N7 Y2 148.1(4) . 2_665 ?
C67 N8 Y2 112.5(4) . . ?
C67 N8 C68 117.9(5) . . ?
C68 N8 Y2 129.4(4) . . ?
C82 N9 Y2 123.7(8) . . ?
C83 N9 Y2 124.2(9) . . ?
C83 N9 C82 111.0(11) . . ?
C82A N9 Y2 124.1(9) . . ?
C83A N9 Y2 122.0(9) . . ?
C83A N9 C82A 113.9(12) . . ?
C85 N10 C87 120.4(13) . . ?
C85 N10 C88 124.4(13) . . ?
C88 N10 C87 115.2(12) . . ?
N9 C82 H82 116.9 . . ?
N9 C82 C84 126.2(14) . . ?
C84 C82 H82 116.9 . . ?
N9 C83 H83 116.0 . . ?
N9 C83 C86 128.0(14) . . ?
C86 C83 H83 116.0 . . ?
C82 C84 H84 119.3 . . ?
C85 C84 C82 121.3(14) . . ?
C85 C84 H84 119.3 . . ?
N10 C85 C84 123.1(14) . . ?
N10 C85 C86 122.3(14) . . ?
C84 C85 C86 114.6(12) . . ?
C83 C86 H86 120.5 . . ?
C85 C86 C83 118.9(14) . . ?
C85 C86 H86 120.5 . . ?
N10 C87 H87A 109.5 . . ?
N10 C87 H87B 109.5 . . ?
N10 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
N10 C88 H88A 109.5 . . ?
N10 C88 H88B 109.5 . . ?
N10 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C46 C45 Y2 116.8(5) . . ?
N6 C45 Y2 133.6(6) . . ?
N6 C45 C46 106.3(6) . . ?
N6A C45 Y2 135.2(6) . . ?
N6A C45 C46 107.4(6) . . ?
C45 C46 C47 109.0(6) . . ?
C45 C46 C67 119.0(6) . . ?
C45 C46 C47A 107.9(6) . . ?
C67 C46 C47 131.5(7) . . ?
C67 C46 C47A 132.8(7) . . ?
C45 N6 C52 111.4(6) . . ?
C45 N6 C53 127.0(7) . . ?
C52 N6 C53 121.7(7) . . ?
C48 C47 C46 136.1(8) . . ?
C48 C47 C52 117.4(7) . . ?
C52 C47 C46 106.5(7) . . ?
C47 C48 H48 120.3 . . ?
C49 C48 C47 119.4(9) . . ?
C49 C48 H48 120.3 . . ?
C48 C49 H49 119.5 . . ?
C48 C49 C50 121.1(9) . . ?
C50 C49 H49 119.5 . . ?
C49 C50 H50 119.7 . . ?
C51 C50 C49 120.6(9) . . ?
C51 C50 H50 119.7 . . ?
C50 C51 H51 121.2 . . ?
C52 C51 C50 117.6(8) . . ?
C52 C51 H51 121.2 . . ?
C47 C52 N6 106.6(6) . . ?
C51 C52 N6 129.5(8) . . ?
C51 C52 C47 123.8(8) . . ?
N6 C53 H53A 107.3 . . ?
N6 C53 H53B 107.3 . . ?
N6 C53 C54 120.0(8) . . ?
H53A C53 H53B 106.9 . . ?
C54 C53 H53A 107.3 . . ?
C54 C53 H53B 107.3 . . ?
O2 C54 Y2 52.2(3) . 2_665 ?
O2 C54 C53 122.8(7) . . ?
O2 C54 C53A 122.2(7) . . ?
N7 C54 Y2 63.7(3) . 2_665 ?
N7 C54 O2 115.3(6) . . ?
N7 C54 C53 121.0(7) . . ?
N7 C54 C53A 121.0(7) . . ?
C53 C54 Y2 175.0(6) . 2_665 ?
C56 C55 N7 120.1(6) . . ?
C56 C55 C60 122.3(7) . . ?
C60 C55 N7 117.5(6) . . ?
C55 C56 C64 121.9(7) . . ?
C57 C56 C55 117.3(7) . . ?
C57 C56 C64 120.8(7) . . ?
C56 C57 H57 119.2 . . ?
C58 C57 C56 121.5(8) . . ?
C58 C57 H57 119.2 . . ?
C57 C58 H58 119.6 . . ?
C57 C58 C59 120.8(8) . . ?
C59 C58 H58 119.6 . . ?
C58 C59 H59 119.2 . . ?
C58 C59 C60 121.7(8) . . ?
C60 C59 H59 119.2 . . ?
C55 C60 C61 124.7(7) . . ?
C59 C60 C55 116.3(7) . . ?
C59 C60 C61 118.9(7) . . ?
C60 C61 H61 108.0 . . ?
C60 C61 C62 111.7(7) . . ?
C60 C61 C63 111.0(7) . . ?
C62 C61 H61 108.0 . . ?
C62 C61 C63 110.1(7) . . ?
C63 C61 H61 108.0 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C56 C64 H64 108.3 . . ?
C56 C64 C65 112.9(7) . . ?
C56 C64 C66 110.1(7) . . ?
C65 C64 H64 108.3 . . ?
C65 C64 C66 108.9(7) . . ?
C66 C64 H64 108.3 . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C64 C66 H66A 109.5 . . ?
C64 C66 H66B 109.5 . . ?
C64 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
N8 C67 C46 122.4(6) . . ?
N8 C67 H67 118.8 . . ?
C46 C67 H67 118.8 . . ?
N8 C68 C69 107.7(5) . . ?
N8 C68 C76 113.1(6) . . ?
N8 C68 C77 111.8(6) . . ?
C69 C68 C76 107.3(7) . . ?
C69 C68 C77 107.9(7) . . ?
C77 C68 C76 108.8(6) . . ?
C68 C69 H69A 109.3 . . ?
C68 C69 H69B 109.3 . . ?
C68 C69 C70 111.6(6) . . ?
H69A C69 H69B 108.0 . . ?
C70 C69 H69A 109.3 . . ?
C70 C69 H69B 109.3 . . ?
C69 C70 H70 109.9 . . ?
C71 C70 C69 108.0(8) . . ?
C71 C70 H70 109.9 . . ?
C71 C70 C75 111.7(8) . . ?
C75 C70 C69 107.4(8) . . ?
C75 C70 H70 109.9 . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
C70 C71 C72 110.7(8) . . ?
H71A C71 H71B 108.1 . . ?
C72 C71 H71A 109.5 . . ?
C72 C71 H71B 109.5 . . ?
C71 C72 H72 110.6 . . ?
C71 C72 C73 111.5(8) . . ?
C71 C72 C77 105.7(7) . . ?
C73 C72 H72 110.6 . . ?
C73 C72 C77 107.7(7) . . ?
C77 C72 H72 110.6 . . ?
C72 C73 H73A 109.2 . . ?
C72 C73 H73B 109.2 . . ?
H73A C73 H73B 107.9 . . ?
C74 C73 C72 111.9(7) . . ?
C74 C73 H73A 109.2 . . ?
C74 C73 H73B 109.2 . . ?
C73 C74 H74 110.6 . . ?
C73 C74 C75 109.8(8) . . ?
C73 C74 C76 107.3(7) . . ?
C75 C74 H74 110.6 . . ?
C75 C74 C76 107.7(7) . . ?
C76 C74 H74 110.6 . . ?
C70 C75 C74 111.6(8) . . ?
C70 C75 H75A 109.3 . . ?
C70 C75 H75B 109.3 . . ?
C74 C75 H75A 109.3 . . ?
C74 C75 H75B 109.3 . . ?
H75A C75 H75B 108.0 . . ?
C68 C76 C74 112.0(7) . . ?
C68 C76 H76A 109.2 . . ?
C68 C76 H76B 109.2 . . ?
C74 C76 H76A 109.2 . . ?
C74 C76 H76B 109.2 . . ?
H76A C76 H76B 107.9 . . ?
C68 C77 C72 111.3(7) . . ?
C68 C77 H77A 109.4 . . ?
C68 C77 H77B 109.4 . . ?
C72 C77 H77A 109.4 . . ?
C72 C77 H77B 109.4 . . ?
H77A C77 H77B 108.0 . . ?
Y2 C78 H78A 103.3 . . ?
Y2 C78 H78B 103.3 . . ?
Si2 C78 Y2 135.6(4) . . ?
Si2 C78 H78A 103.3 . . ?
Si2 C78 H78B 103.3 . . ?
H78A C78 H78B 105.2 . . ?
Si2 C79 H79A 109.5 . . ?
Si2 C79 H79B 109.5 . . ?
Si2 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
Si2 C80 H80A 109.5 . . ?
Si2 C80 H80B 109.5 . . ?
Si2 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
Si2 C81 H81A 109.5 . . ?
Si2 C81 H81B 109.5 . . ?
Si2 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C90 C89 C95 119.1(7) . . ?
C94 C89 C90 120.4(6) . . ?
C94 C89 C95 120.5(7) . . ?
C89 C90 H90 120.2 . . ?
C91 C90 C89 119.6(6) . . ?
C91 C90 H90 120.2 . . ?
C90 C91 H91 120.0 . . ?
C90 C91 C92 120.0(6) . . ?
C92 C91 H91 120.0 . . ?
C91 C92 H92 120.0 . . ?
C93 C92 C91 120.1(6) . . ?
C93 C92 H92 120.0 . . ?
C92 C93 H93 120.0 . . ?
C92 C93 C94 119.9(6) . . ?
C94 C93 H93 120.0 . . ?
C89 C94 C93 120.1(6) . . ?
C89 C94 H94 120.0 . . ?
C93 C94 H94 120.0 . . ?
C89 C95 H95A 109.5 . . ?
C89 C95 H95B 109.5 . . ?
C89 C95 H95C 109.5 . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C97 C96 C101 121.0(6) . . ?
C97 C96 C102 120.2(7) . . ?
C101 C96 C102 118.8(7) . . ?
C96 C97 H97 120.1 . . ?
C96 C97 C98 119.9(6) . . ?
C98 C97 H97 120.1 . . ?
C97 C98 H98 120.3 . . ?
C99 C98 C97 119.5(6) . . ?
C99 C98 H98 120.3 . . ?
C98 C99 H99 119.8 . . ?
C98 C99 C100 120.5(6) . . ?
C100 C99 H99 119.8 . . ?
C99 C100 H100 120.1 . . ?
C101 C100 C99 119.8(6) . . ?
C101 C100 H100 120.1 . . ?
C96 C101 H101 120.3 . . ?
C100 C101 C96 119.4(6) . . ?
C100 C101 H101 120.3 . . ?
C96 C102 H10A 109.9 . . ?
C96 C102 H10B 105.0 . . ?
C96 C102 H10C 113.4 . . ?
H10A C102 H10B 109.5 . . ?
H10A C102 H10C 109.5 . . ?
H10B C102 H10C 109.5 . . ?
C107 C106 C111 120.2(6) . . ?
C107 C106 C112 120.1(7) . . ?
C111 C106 C112 119.7(7) . . ?
C106 C107 H107 120.0 . . ?
C106 C107 C108 119.9(6) . . ?
C108 C107 H107 120.0 . . ?
C107 C108 H108 120.1 . . ?
C109 C108 C107 119.9(6) . . ?
C109 C108 H108 120.1 . . ?
C108 C109 H109 120.0 . . ?
C108 C109 C110 120.0(6) . . ?
C110 C109 H109 120.0 . . ?
C109 C110 H110 120.0 . . ?
C111 C110 C109 120.1(6) . . ?
C111 C110 H110 120.0 . . ?
C106 C111 H111 120.0 . . ?
C110 C111 C106 120.0(6) . . ?
C110 C111 H111 120.0 . . ?
C106 C112 H11A 109.5 . . ?
C106 C112 H11B 109.5 . . ?
C106 C112 H11C 109.5 . . ?
H11A C112 H11B 109.5 . . ?
H11A C112 H11C 109.5 . . ?
H11B C112 H11C 109.5 . . ?
C90A C89A C95A 118.4(8) . . ?
C94A C89A C90A 120.4(7) . . ?
C94A C89A C95A 121.2(9) . . ?
C89A C90A H90A 120.3 . . ?
C91A C90A C89A 119.4(7) . . ?
C91A C90A H90A 120.3 . . ?
C90A C91A H91A 120.0 . . ?
C90A C91A C92A 119.9(7) . . ?
C92A C91A H91A 120.0 . . ?
C91A C92A H92A 119.8 . . ?
C93A C92A C91A 120.4(7) . . ?
C93A C92A H92A 119.8 . . ?
C92A C93A H93A 120.2 . . ?
C92A C93A C94A 119.5(7) . . ?
C94A C93A H93A 120.2 . . ?
C89A C94A C93A 120.3(7) . . ?
C89A C94A H94A 119.8 . . ?
C93A C94A H94A 119.8 . . ?
C89A C95A H95D 109.5 . . ?
C89A C95A H95E 109.5 . . ?
C89A C95A H95F 109.5 . . ?
H95D C95A H95E 109.5 . . ?
H95D C95A H95F 109.5 . . ?
H95E C95A H95F 109.5 . . ?
C97A C96A C104 120.2(7) . . ?
C97A C96A C105 120.7(9) . . ?
C104 C96A C105 119.1(9) . . ?
C96A C97A H97A 119.9 . . ?
C96A C97A C98A 120.2(8) . . ?
C98A C97A H97A 119.9 . . ?
C97A C98A H98A 120.1 . . ?
C99A C98A C97A 119.8(8) . . ?
C99A C98A H98A 120.1 . . ?
C98A C99A H99A 120.1 . . ?
C98A C99A C103 119.8(7) . . ?
C103 C99A H99A 120.1 . . ?
C99A C103 H103 119.9 . . ?
C104 C103 C99A 120.1(8) . . ?
C104 C103 H103 119.9 . . ?
C96A C104 H104 120.1 . . ?
C103 C104 C96A 119.8(8) . . ?
C103 C104 H104 120.1 . . ?
C96A C105 H10D 109.5 . . ?
C96A C105 H10E 109.5 . . ?
C96A C105 H10F 109.5 . . ?
H10D C105 H10E 109.5 . . ?
H10D C105 H10F 109.5 . . ?
H10E C105 H10F 109.5 . . ?
C114 C113 C118 120.1(7) . . ?
C114 C113 C119 120.0(9) . . ?
C118 C113 C119 119.9(8) . . ?
C113 C114 H114 120.0 . . ?
C113 C114 C115 120.0(8) . . ?
C115 C114 H114 120.0 . . ?
C114 C115 H115 120.1 . . ?
C116 C115 C114 119.9(8) . . ?
C116 C115 H115 120.1 . . ?
C115 C116 H116 120.0 . . ?
C115 C116 C117 119.9(8) . . ?
C117 C116 H116 120.0 . . ?
C116 C117 H117 119.9 . . ?
C118 C117 C116 120.1(8) . . ?
C118 C117 H117 119.9 . . ?
C113 C118 H118 120.0 . . ?
C117 C118 C113 119.9(8) . . ?
C117 C118 H118 120.0 . . ?
C113 C119 H11D 109.5 . . ?
C113 C119 H11E 109.5 . . ?
C113 C119 H11F 109.5 . . ?
H11D C119 H11E 109.5 . . ?
H11D C119 H11F 109.5 . . ?
H11E C119 H11F 109.5 . . ?
C1 N1A C8A 110.7(6) . . ?
C1 N1A C9A 125.1(8) . . ?
C8A N1A C9A 123.4(9) . . ?
C4A C3A C2 135.1(8) . . ?
C8A C3A C2 106.1(6) . . ?
C8A C3A C4A 118.3(9) . . ?
C3A C4A H4A 121.1 . . ?
C5A C4A C3A 117.9(9) . . ?
C5A C4A H4A 121.1 . . ?
C4A C5A H5A 119.1 . . ?
C6A C5A C4A 121.8(9) . . ?
C6A C5A H5A 119.1 . . ?
C5A C6A H6A 119.5 . . ?
C7A C6A C5A 121.0(9) . . ?
C7A C6A H6A 119.5 . . ?
C6A C7A H7A 120.8 . . ?
C6A C7A C8A 118.5(9) . . ?
C8A C7A H7A 120.8 . . ?
N1A C8A C3A 107.8(7) . . ?
C7A C8A N1A 129.8(8) . . ?
C7A C8A C3A 122.3(8) . . ?
C10 C9A H9AA 108.2 . . ?
C10 C9A H9AB 108.2 . . ?
N1A C9A C10 116.5(10) . . ?
N1A C9A H9AA 108.2 . . ?
N1A C9A H9AB 108.2 . . ?
H9AA C9A H9AB 107.3 . . ?
C40A N5A C43A 121.0(15) . . ?
C40A N5A C44A 124.5(16) . . ?
C43A N5A C44A 114.3(16) . . ?
N4 C38A H38A 116.6 . . ?
N4 C38A C39A 126.9(17) . . ?
C39A C38A H38A 116.6 . . ?
C38A C39A H39A 119.7 . . ?
C38A C39A C40A 120.7(17) . . ?
C40A C39A H39A 119.7 . . ?
N5A C40A C39A 122.9(16) . . ?
N5A C40A C41A 123.5(16) . . ?
C39A C40A C41A 113.6(14) . . ?
C40A C41A H41A 119.6 . . ?
C42A C41A C40A 120.7(17) . . ?
C42A C41A H41A 119.6 . . ?
N4 C42A C41A 127.0(18) . . ?
N4 C42A H42A 116.5 . . ?
C41A C42A H42A 116.5 . . ?
N5A C43A H43D 109.5 . . ?
N5A C43A H43E 109.5 . . ?
N5A C43A H43F 109.5 . . ?
H43D C43A H43E 109.5 . . ?
H43D C43A H43F 109.5 . . ?
H43E C43A H43F 109.5 . . ?
N5A C44A H44D 109.5 . . ?
N5A C44A H44E 109.5 . . ?
N5A C44A H44F 109.5 . . ?
H44D C44A H44E 109.5 . . ?
H44D C44A H44F 109.5 . . ?
H44E C44A H44F 109.5 . . ?
C45 N6A C52A 111.2(6) . . ?
C45 N6A C53A 126.3(7) . . ?
C52A N6A C53A 122.1(8) . . ?
C48A C47A C46 136.0(8) . . ?
C48A C47A C52A 117.2(8) . . ?
C52A C47A C46 106.8(7) . . ?
C47A C48A H48A 120.3 . . ?
C49A C48A C47A 119.5(9) . . ?
C49A C48A H48A 120.3 . . ?
C48A C49A H49A 119.4 . . ?
C48A C49A C50A 121.1(9) . . ?
C50A C49A H49A 119.4 . . ?
C49A C50A H50A 119.7 . . ?
C51A C50A C49A 120.5(9) . . ?
C51A C50A H50A 119.7 . . ?
C50A C51A H51A 121.2 . . ?
C50A C51A C52A 117.6(9) . . ?
C52A C51A H51A 121.2 . . ?
N6A C52A C47A 106.6(6) . . ?
C51A C52A N6A 129.4(8) . . ?
C51A C52A C47A 123.9(8) . . ?
C54 C53A H53C 108.4 . . ?
C54 C53A H53D 108.4 . . ?
N6A C53A C54 115.5(10) . . ?
N6A C53A H53C 108.4 . . ?
N6A C53A H53D 108.4 . . ?
H53C C53A H53D 107.5 . . ?
C85A N10A C87A 122.7(14) . . ?
C85A N10A C88A 120.7(15) . . ?
C88A N10A C87A 116.0(14) . . ?
N9 C82A H82A 117.5 . . ?
N9 C82A C84A 125.0(15) . . ?
C84A C82A H82A 117.5 . . ?
N9 C83A H83A 117.2 . . ?
N9 C83A C86A 125.6(14) . . ?
C86A C83A H83A 117.2 . . ?
C82A C84A H84A 119.8 . . ?
C85A C84A C82A 120.4(15) . . ?
C85A C84A H84A 119.8 . . ?
N10A C85A C84A 122.6(14) . . ?
N10A C85A C86A 121.6(14) . . ?
C84A C85A C86A 115.9(13) . . ?
C83A C86A H86A 120.4 . . ?
C85A C86A C83A 119.2(14) . . ?
C85A C86A H86A 120.4 . . ?
N10A C87A H87D 109.5 . . ?
N10A C87A H87E 109.5 . . ?
N10A C87A H87F 109.5 . . ?
H87D C87A H87E 109.5 . . ?
H87D C87A H87F 109.5 . . ?
H87E C87A H87F 109.5 . . ?
N10A C88A H88D 109.5 . . ?
N10A C88A H88E 109.5 . . ?
N10A C88A H88F 109.5 . . ?
H88D C88A H88E 109.5 . . ?
H88D C88A H88F 109.5 . . ?
H88E C88A H88F 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 O1 C10 Y1 168.8(7) . . . 2_656 ?
Y1 O1 C10 N2 177.4(4) . . . . ?
Y1 O1 C10 N2 8.6(7) 2_656 . . . ?
Y1 O1 C10 C9 178.2(11) 2_656 . . . ?
Y1 O1 C10 C9 -13.0(15) . . . . ?
Y1 O1 C10 C9A -157.2(12) 2_656 . . . ?
Y1 O1 C10 C9A 11.6(15) . . . . ?
Y1 N2 C10 O1 -7.6(6) 2_656 . . . ?
Y1 N2 C10 C9 -177.4(12) 2_656 . . . ?
Y1 N2 C10 C9A 158.3(12) 2_656 . . . ?
Y1 N2 C11 C12 105.9(8) 2_656 . . . ?
Y1 N2 C11 C16 -70.0(10) 2_656 . . . ?
Y1 N3 C23 C2 -6.6(8) . . . . ?
Y1 N3 C24 C25 -115.8(6) . . . . ?
Y1 N3 C24 C32 3.2(9) . . . . ?
Y1 N3 C24 C33 121.5(6) . . . . ?
Y1 N4 C38 C39 -178.8(4) . . . . ?
Y1 N4 C42 C41 178.8(4) . . . . ?
Y1 N4 C38A C39A 169.7(5) . . . . ?
Y1 N4 C42A C41A -169.6(5) . . . . ?
Y1 C1 C2 C3 -164(2) . . . . ?
Y1 C1 C2 C23 11.9(8) . . . . ?
Y1 C1 C2 C3A -171(2) . . . . ?
Y1 C1 N1 C8 161.5(13) . . . . ?
Y1 C1 N1 C9 -19(4) . . . . ?
Y1 C1 N1A C8A 170.1(14) . . . . ?
Y1 C1 N1A C9A -20(4) . . . . ?
Y1 C10 C9A N1A -95(2) 2_656 . . . ?
O1 C10 C9A N1A -29(2) . . . . ?
N2 C10 C9A N1A 165.6(16) . . . . ?
N2 C11 C12 C13 -171.4(6) . . . . ?
N2 C11 C12 C20 8.5(10) . . . . ?
N2 C11 C16 C15 171.4(6) . . . . ?
N2 C11 C16 C17 -9.5(10) . . . . ?
N3 C24 C25 C26 177.0(6) . . . . ?
N3 C24 C32 C28 178.5(7) . . . . ?
N3 C24 C33 C30 -177.5(6) . . . . ?
N4 C38 C39 C40 0.0(3) . . . . ?
N4 C38A C39A C40A 0.0(3) . . . . ?
N5 C40 C41 C42 -179.97(19) . . . . ?
C38 N4 C42 C41 0.0(3) . . . . ?
C38 C39 C40 N5 179.99(16) . . . . ?
C38 C39 C40 C41 0.1(3) . . . . ?
C39 C40 C41 C42 0.0(3) . . . . ?
C40 C41 C42 N4 0.0(4) . . . . ?
C42 N4 C38 C39 0.00(16) . . . . ?
C43 N5 C40 C39 -3.4(11) . . . . ?
C43 N5 C40 C41 176.5(11) . . . . ?
C44 N5 C40 C39 179.3(11) . . . . ?
C44 N5 C40 C41 -0.7(11) . . . . ?
C1 C2 C3 C4 174(4) . . . . ?
C1 C2 C3 C8 -1(3) . . . . ?
C1 C2 C23 N3 -3.0(10) . . . . ?
C1 C2 C3A C4A -174(4) . . . . ?
C1 C2 C3A C8A -3(3) . . . . ?
C1 N1 C8 C3 -3(3) . . . . ?
C1 N1 C8 C7 -178(2) . . . . ?
C1 N1 C9 C10 4(4) . . . . ?
C1 N1A C8A C3A -1(4) . . . . ?
C1 N1A C8A C7A -180(3) . . . . ?
C1 N1A C9A C10 33(4) . . . . ?
C2 C1 N1 C8 2(2) . . . . ?
C2 C1 N1 C9 -178(2) . . . . ?
C2 C1 N1A C8A -1(3) . . . . ?
C2 C1 N1A C9A 169(2) . . . . ?
C2 C3 C4 C5 -177(4) . . . . ?
C2 C3 C8 N1 3(3) . . . . ?
C2 C3 C8 C7 178(2) . . . . ?
C2 C3A C4A C5A 176(4) . . . . ?
C2 C3A C8A N1A 2(4) . . . . ?
C2 C3A C8A C7A -179(3) . . . . ?
N1 C1 C2 C3 -1(2) . . . . ?
N1 C1 C2 C23 175.4(15) . . . . ?
N1 C9 C10 O1 11(2) . . . . ?
N1 C9 C10 N2 -179.8(16) . . . . ?
C3 C2 C23 N3 172(3) . . . . ?
C3 C4 C5 C6 0(3) . . . . ?
C4 C3 C8 N1 -174(3) . . . . ?
C4 C3 C8 C7 2(4) . . . . ?
C4 C5 C6 C7 2(3) . . . . ?
C5 C6 C7 C8 -2(3) . . . . ?
C6 C7 C8 N1 175(2) . . . . ?
C6 C7 C8 C3 0(3) . . . . ?
C8 N1 C9 C10 -177(2) . . . . ?
C8 C3 C4 C5 -2(4) . . . . ?
C9 N1 C8 C3 178(3) . . . . ?
C9 N1 C8 C7 2(4) . . . . ?
C10 N2 C11 C12 -86.4(8) . . . . ?
C10 N2 C11 C16 97.8(8) . . . . ?
C11 N2 C10 Y1 -173.6(7) . . . 2_656 ?
C11 N2 C10 O1 178.9(6) . . . . ?
C11 N2 C10 C9 9.1(14) . . . . ?
C11 N2 C10 C9A -15.2(14) . . . . ?
C11 C12 C13 C14 -1.4(11) . . . . ?
C11 C12 C20 C21 121.4(8) . . . . ?
C11 C12 C20 C22 -114.7(8) . . . . ?
C11 C16 C17 C18 131.2(8) . . . . ?
C11 C16 C17 C19 -108.9(9) . . . . ?
C12 C11 C16 C15 -4.3(10) . . . . ?
C12 C11 C16 C17 174.8(7) . . . . ?
C12 C13 C14 C15 -1.5(12) . . . . ?
C13 C12 C20 C21 -58.7(9) . . . . ?
C13 C12 C20 C22 65.2(9) . . . . ?
C13 C14 C15 C16 1.6(12) . . . . ?
C14 C15 C16 C11 1.3(11) . . . . ?
C14 C15 C16 C17 -177.8(7) . . . . ?
C15 C16 C17 C18 -49.8(10) . . . . ?
C15 C16 C17 C19 70.2(10) . . . . ?
C16 C11 C12 C13 4.4(10) . . . . ?
C16 C11 C12 C20 -175.7(7) . . . . ?
C20 C12 C13 C14 178.7(7) . . . . ?
C23 N3 C24 C25 62.1(8) . . . . ?
C23 N3 C24 C32 -178.9(6) . . . . ?
C23 N3 C24 C33 -60.6(8) . . . . ?
C23 C2 C3 C4 -1(6) . . . . ?
C23 C2 C3 C8 -176.7(14) . . . . ?
C23 C2 C3A C4A 3(7) . . . . ?
C23 C2 C3A C8A 174.2(16) . . . . ?
C24 N3 C23 C2 175.2(6) . . . . ?
C24 C25 C26 C27 -58.6(10) . . . . ?
C24 C25 C26 C31 58.0(9) . . . . ?
C25 C24 C32 C28 -60.4(9) . . . . ?
C25 C24 C33 C30 58.2(8) . . . . ?
C25 C26 C27 C28 60.1(11) . . . . ?
C25 C26 C31 C30 -59.3(10) . . . . ?
C26 C27 C28 C29 57.8(10) . . . . ?
C26 C27 C28 C32 -61.1(10) . . . . ?
C27 C26 C31 C30 57.0(9) . . . . ?
C27 C28 C29 C30 -57.6(9) . . . . ?
C27 C28 C32 C24 61.3(9) . . . . ?
C28 C29 C30 C31 58.1(10) . . . . ?
C28 C29 C30 C33 -62.0(10) . . . . ?
C29 C28 C32 C24 -58.7(10) . . . . ?
C29 C30 C31 C26 -58.6(10) . . . . ?
C29 C30 C33 C24 61.7(10) . . . . ?
C31 C26 C27 C28 -55.7(9) . . . . ?
C31 C30 C33 C24 -59.2(9) . . . . ?
C32 C24 C25 C26 59.1(8) . . . . ?
C32 C24 C33 C30 -60.1(8) . . . . ?
C32 C28 C29 C30 59.8(10) . . . . ?
C33 C24 C25 C26 -59.1(8) . . . . ?
C33 C24 C32 C28 58.3(9) . . . . ?
C33 C30 C31 C26 60.9(10) . . . . ?
C35 Si1 C34 Y1 50.2(7) . . . . ?
C36 Si1 C34 Y1 171.0(5) . . . . ?
C37 Si1 C34 Y1 -68.4(7) . . . . ?
Y2 O2 C54 Y2 167.5(7) . . . 2_665 ?
Y2 O2 C54 N7 176.6(4) . . . . ?
Y2 O2 C54 N7 9.1(7) 2_665 . . . ?
Y2 O2 C54 C53 -13.6(14) . . . . ?
Y2 O2 C54 C53 178.9(10) 2_665 . . . ?
Y2 O2 C54 C53A -157.2(11) 2_665 . . . ?
Y2 O2 C54 C53A 10.3(14) . . . . ?
Y2 N7 C54 O2 -8.0(6) 2_665 . . . ?
Y2 N7 C54 C53 -178.0(11) 2_665 . . . ?
Y2 N7 C54 C53A 158.5(11) 2_665 . . . ?
Y2 N7 C55 C56 -71.8(10) 2_665 . . . ?
Y2 N7 C55 C60 104.2(8) 2_665 . . . ?
Y2 N8 C67 C46 -7.2(8) . . . . ?
Y2 N8 C68 C69 2.2(9) . . . . ?
Y2 N8 C68 C76 -116.2(6) . . . . ?
Y2 N8 C68 C77 120.6(6) . . . . ?
Y2 N9 C82 C84 -168.5(5) . . . . ?
Y2 N9 C83 C86 168.4(5) . . . . ?
Y2 N9 C82A C84A 179.9(5) . . . . ?
Y2 N9 C83A C86A -179.9(5) . . . . ?
Y2 C45 C46 C47 -161.1(10) . . . . ?
Y2 C45 C46 C67 11.9(9) . . . . ?
Y2 C45 C46 C47A -173.2(12) . . . . ?
Y2 C45 N6 C52 160.1(10) . . . . ?
Y2 C45 N6 C53 -20(3) . . . . ?
Y2 C45 N6A C52A 169.0(12) . . . . ?
Y2 C45 N6A C53A -18(3) . . . . ?
Y2 C54 C53A N6A -95(2) 2_665 . . . ?
O2 C54 C53A N6A -28(2) . . . . ?
N7 C54 C53A N6A 166.4(13) . . . . ?
N7 C55 C56 C57 173.1(6) . . . . ?
N7 C55 C56 C64 -8.7(10) . . . . ?
N7 C55 C60 C59 -173.7(6) . . . . ?
N7 C55 C60 C61 7.9(10) . . . . ?
N8 C68 C69 C70 178.2(7) . . . . ?
N8 C68 C76 C74 177.1(6) . . . . ?
N8 C68 C77 C72 -177.3(7) . . . . ?
N9 C82 C84 C85 0.0(3) . . . . ?
N9 C83 C86 C85 0.1(4) . . . . ?
N9 C82A C84A C85A 0.1(3) . . . . ?
N9 C83A C86A C85A 0.0(3) . . . . ?
N10 C85 C86 C83 179.97(19) . . . . ?
C82 N9 C83 C86 -0.1(3) . . . . ?
C82 C84 C85 N10 179.99(16) . . . . ?
C82 C84 C85 C86 0.0(3) . . . . ?
C83 N9 C82 C84 0.02(16) . . . . ?
C84 C85 C86 C83 -0.1(3) . . . . ?
C87 N10 C85 C84 -175.8(17) . . . . ?
C87 N10 C85 C86 4.1(17) . . . . ?
C88 N10 C85 C84 4.9(17) . . . . ?
C88 N10 C85 C86 -175.1(17) . . . . ?
C45 C46 C47 C48 178(2) . . . . ?
C45 C46 C47 C52 -4.1(17) . . . . ?
C45 C46 C67 N8 -2.5(11) . . . . ?
C45 C46 C47A C48A -175(2) . . . . ?
C45 C46 C47A C52A 2.7(19) . . . . ?
C45 N6 C52 C47 -5(2) . . . . ?
C45 N6 C52 C51 179.7(18) . . . . ?
C45 N6 C53 C54 6(3) . . . . ?
C45 N6A C52A C47A 3(3) . . . . ?
C45 N6A C52A C51A -180(2) . . . . ?
C45 N6A C53A C54 32(3) . . . . ?
C46 C45 N6 C52 2.0(18) . . . . ?
C46 C45 N6 C53 -178.2(17) . . . . ?
C46 C45 N6A C52A -1(2) . . . . ?
C46 C45 N6A C53A 171(2) . . . . ?
C46 C47 C48 C49 174.2(19) . . . . ?
C46 C47 C52 N6 5(2) . . . . ?
C46 C47 C52 C51 -178.9(17) . . . . ?
C46 C47A C48A C49A -178(2) . . . . ?
C46 C47A C52A N6A -3(2) . . . . ?
C46 C47A C52A C51A 179(2) . . . . ?
N6 C45 C46 C47 1.3(14) . . . . ?
N6 C45 C46 C67 174.2(12) . . . . ?
N6 C53 C54 O2 9(2) . . . . ?
N6 C53 C54 N7 178.6(13) . . . . ?
C47 C46 C67 N8 168.6(14) . . . . ?
C47 C48 C49 C50 4(2) . . . . ?
C48 C47 C52 N6 -176.7(17) . . . . ?
C48 C47 C52 C51 -1(3) . . . . ?
C48 C49 C50 C51 0(2) . . . . ?
C49 C50 C51 C52 -3(2) . . . . ?
C50 C51 C52 N6 179.1(18) . . . . ?
C50 C51 C52 C47 4(3) . . . . ?
C52 N6 C53 C54 -173.8(16) . . . . ?
C52 C47 C48 C49 -3(2) . . . . ?
C53 N6 C52 C47 175.6(18) . . . . ?
C53 N6 C52 C51 0(3) . . . . ?
C54 N7 C55 C56 96.1(8) . . . . ?
C54 N7 C55 C60 -87.8(8) . . . . ?
C55 N7 C54 Y2 -173.7(6) . . . 2_665 ?
C55 N7 C54 O2 178.3(6) . . . . ?
C55 N7 C54 C53 8.3(13) . . . . ?
C55 N7 C54 C53A -15.2(13) . . . . ?
C55 C56 C57 C58 1.1(11) . . . . ?
C55 C56 C64 C65 126.8(8) . . . . ?
C55 C56 C64 C66 -111.2(8) . . . . ?
C55 C60 C61 C62 -115.7(8) . . . . ?
C55 C60 C61 C63 120.9(8) . . . . ?
C56 C55 C60 C59 2.3(10) . . . . ?
C56 C55 C60 C61 -176.1(6) . . . . ?
C56 C57 C58 C59 1.1(12) . . . . ?
C57 C56 C64 C65 -55.0(10) . . . . ?
C57 C56 C64 C66 66.9(10) . . . . ?
C57 C58 C59 C60 -1.6(12) . . . . ?
C58 C59 C60 C55 -0.1(10) . . . . ?
C58 C59 C60 C61 178.5(7) . . . . ?
C59 C60 C61 C62 65.9(9) . . . . ?
C59 C60 C61 C63 -57.5(9) . . . . ?
C60 C55 C56 C57 -2.8(10) . . . . ?
C60 C55 C56 C64 175.4(6) . . . . ?
C64 C56 C57 C58 -177.2(7) . . . . ?
C67 N8 C68 C69 176.2(7) . . . . ?
C67 N8 C68 C76 57.8(9) . . . . ?
C67 N8 C68 C77 -65.4(9) . . . . ?
C67 C46 C47 C48 7(3) . . . . ?
C67 C46 C47 C52 -175.8(11) . . . . ?
C67 C46 C47A C48A -1(4) . . . . ?
C67 C46 C47A C52A 176.6(13) . . . . ?
C68 N8 C67 C46 177.9(6) . . . . ?
C68 C69 C70 C71 -59.6(10) . . . . ?
C68 C69 C70 C75 61.0(10) . . . . ?
C69 C68 C76 C74 58.5(9) . . . . ?
C69 C68 C77 C72 -59.0(9) . . . . ?
C69 C70 C71 C72 63.0(10) . . . . ?
C69 C70 C75 C74 -60.8(10) . . . . ?
C70 C71 C72 C73 53.3(10) . . . . ?
C70 C71 C72 C77 -63.4(10) . . . . ?
C71 C70 C75 C74 57.5(10) . . . . ?
C71 C72 C73 C74 -54.6(10) . . . . ?
C71 C72 C77 C68 61.3(10) . . . . ?
C72 C73 C74 C75 55.7(10) . . . . ?
C72 C73 C74 C76 -61.2(10) . . . . ?
C73 C72 C77 C68 -57.9(10) . . . . ?
C73 C74 C75 C70 -57.0(10) . . . . ?
C73 C74 C76 C68 59.6(9) . . . . ?
C75 C70 C71 C72 -54.9(10) . . . . ?
C75 C74 C76 C68 -58.5(10) . . . . ?
C76 C68 C69 C70 -59.8(9) . . . . ?
C76 C68 C77 C72 57.1(9) . . . . ?
C76 C74 C75 C70 59.6(10) . . . . ?
C77 C68 C69 C70 57.3(9) . . . . ?
C77 C68 C76 C74 -58.0(9) . . . . ?
C77 C72 C73 C74 60.9(10) . . . . ?
C79 Si2 C78 Y2 -69.2(7) . . . . ?
C80 Si2 C78 Y2 170.8(5) . . . . ?
C81 Si2 C78 Y2 50.2(6) . . . . ?
C89 C90 C91 C92 0.2(3) . . . . ?
C90 C89 C94 C93 0.4(7) . . . . ?
C90 C91 C92 C93 -0.5(6) . . . . ?
C91 C92 C93 C94 0.8(9) . . . . ?
C92 C93 C94 C89 -0.7(9) . . . . ?
C94 C89 C90 C91 -0.1(3) . . . . ?
C95 C89 C90 C91 179.8(3) . . . . ?
C95 C89 C94 C93 -179.6(5) . . . . ?
C96 C97 C98 C99 -0.1(3) . . . . ?
C97 C96 C101 C100 -0.3(7) . . . . ?
C97 C98 C99 C100 0.4(7) . . . . ?
C98 C99 C100 C101 -0.6(10) . . . . ?
C99 C100 C101 C96 0.6(9) . . . . ?
C101 C96 C97 C98 0.1(3) . . . . ?
C102 C96 C97 C98 180.0(3) . . . . ?
C102 C96 C101 C100 179.8(5) . . . . ?
C106 C107 C108 C109 0.1(3) . . . . ?
C107 C106 C111 C110 -0.3(7) . . . . ?
C107 C108 C109 C110 -0.2(7) . . . . ?
C108 C109 C110 C111 0.1(9) . . . . ?
C109 C110 C111 C106 0.2(9) . . . . ?
C111 C106 C107 C108 0.1(3) . . . . ?
C112 C106 C107 C108 180.0(3) . . . . ?
C112 C106 C111 C110 179.9(5) . . . . ?
C89A C90A C91A C92A -0.1(3) . . . . ?
C90A C89A C94A C93A 0.0(7) . . . . ?
C90A C91A C92A C93A 0.3(7) . . . . ?
C91A C92A C93A C94A -0.3(9) . . . . ?
C92A C93A C94A C89A 0.2(9) . . . . ?
C94A C89A C90A C91A 0.0(3) . . . . ?
C95A C89A C90A C91A 180.0(3) . . . . ?
C95A C89A C94A C93A 180.0(5) . . . . ?
C96A C97A C98A C99A 0.1(3) . . . . ?
C97A C96A C104 C103 -0.8(7) . . . . ?
C97A C98A C99A C103 0.1(7) . . . . ?
C98A C99A C103 C104 -0.6(10) . . . . ?
C99A C103 C104 C96A 1.0(10) . . . . ?
C104 C96A C97A C98A 0.3(3) . . . . ?
C105 C96A C97A C98A 179.9(3) . . . . ?
C105 C96A C104 C103 179.6(5) . . . . ?
C113 C114 C115 C116 0.1(3) . . . . ?
C114 C113 C118 C117 -0.1(7) . . . . ?
C114 C115 C116 C117 -0.1(7) . . . . ?
C115 C116 C117 C118 0.1(9) . . . . ?
C116 C117 C118 C113 0.0(9) . . . . ?
C118 C113 C114 C115 0.0(3) . . . . ?
C119 C113 C114 C115 180.0(3) . . . . ?
C119 C113 C118 C117 -180.0(5) . . . . ?
N1A C1 C2 C23 -175.2(17) . . . . ?
N1A C1 C2 C3A 2(3) . . . . ?
C3A C2 C23 N3 -180(3) . . . . ?
C3A C4A C5A C6A -2(3) . . . . ?
C4A C3A C8A N1A 175(3) . . . . ?
C4A C3A C8A C7A -6(5) . . . . ?
C4A C5A C6A C7A -1(3) . . . . ?
C5A C6A C7A C8A 1(3) . . . . ?
C6A C7A C8A N1A -178(3) . . . . ?
C6A C7A C8A C3A 3(4) . . . . ?
C8A N1A C9A C10 -158(2) . . . . ?
C8A C3A C4A C5A 5(5) . . . . ?
C9A N1A C8A C3A -171(3) . . . . ?
C9A N1A C8A C7A 10(5) . . . . ?
N5A C40A C41A C42A -180.0(2) . . . . ?
C38A N4 C42A C41A 0.0(3) . . . . ?
C38A C39A C40A N5A 180.00(16) . . . . ?
C38A C39A C40A C41A 0.0(3) . . . . ?
C39A C40A C41A C42A 0.0(3) . . . . ?
C40A C41A C42A N4 0.0(4) . . . . ?
C42A N4 C38A C39A -0.01(16) . . . . ?
C43A N5A C40A C39A 4(2) . . . . ?
C43A N5A C40A C41A -176(2) . . . . ?
C44A N5A C40A C39A 178(2) . . . . ?
C44A N5A C40A C41A -2(2) . . . . ?
N6A C45 C46 C67 -175.6(13) . . . . ?
N6A C45 C46 C47A -0.8(16) . . . . ?
C47A C46 C67 N8 -175.9(16) . . . . ?
C47A C48A C49A C50A -5(3) . . . . ?
C48A C47A C52A N6A 174.9(19) . . . . ?
C48A C47A C52A C51A -2(3) . . . . ?
C48A C49A C50A C51A 3(3) . . . . ?
C49A C50A C51A C52A -2(3) . . . . ?
C50A C51A C52A N6A -176(2) . . . . ?
C50A C51A C52A C47A 1(3) . . . . ?
C52A N6A C53A C54 -155.7(19) . . . . ?
C52A C47A C48A C49A 4(3) . . . . ?
C53A N6A C52A C47A -170(2) . . . . ?
C53A N6A C52A C51A 7(4) . . . . ?
N10A C85A C86A C83A 179.96(19) . . . . ?
C82A N9 C83A C86A 0.0(3) . . . . ?
C82A C84A C85A N10A -179.99(16) . . . . ?
C82A C84A C85A C86A -0.1(3) . . . . ?
C83A N9 C82A C84A -0.01(16) . . . . ?
C84A C85A C86A C83A 0.1(3) . . . . ?
C87A N10A C85A C84A 175.5(18) . . . . ?
C87A N10A C85A C86A -4.3(18) . . . . ?
C88A N10A C85A C84A 4.8(17) . . . . ?
C88A N10A C85A C86A -175.1(17) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_THETM01_2b-Y                
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: The crystals diffract very weakly on the high angleand only
 weak diffraction spots were observed beyond d value of 0.95.
;
####################################################################### 
# 
# 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_7b-Yb
_database_code_depnum_ccdc_archive 'CCDC 2258669'
loop_
_audit_author_name
_audit_author_address
'Jianwu Wen'
;Anhui normal university
China
;
_audit_update_record             
;
2026-02-16 deposited with the CCDC.	2026-03-05 downloaded from the CCDC.
;
_audit_creation_date             2026-02-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2025/1
# start Validation Reply Form
_vrf_THETM01_7b-Yb               
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
RESPONSE: The crystals diffract very weakly on the high angle and
only weak diffraction spots were observed beyond d value of 0.89.
;
_vrf_PLAT088_7b-Yb               
;
PROBLEM: Poor Data / Parameter Ratio ....................       6.38 Note  
RESPONSE: Low resolution data, combined with highly disorder,
 leading to a poor data/parameter ratio.
;
# end Validation Reply Form
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C86 H104 N6 O4 Se2 Yb2, 2(C6 H5 Cl)'
_chemical_formula_sum            'C98 H114 Cl2 N6 O4 Se2 Yb2'
_chemical_formula_weight         2014.85
_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'
Cl Cl 0.1484 0.1585 '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'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -0.3850 5.5486 '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                   15.755(3)
_cell_length_b                   13.423(2)
_cell_length_c                   21.611(4)
_cell_angle_alpha                90
_cell_angle_beta                 97.254(3)
_cell_angle_gamma                90
_cell_volume                     4533.7(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4615
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      19.951
_cell_measurement_theta_min      2.284
_shelx_estimated_absorpt_T_max   0.603
_shelx_estimated_absorpt_T_min   0.575
_exptl_absorpt_coefficient_mu    2.965
_exptl_absorpt_correction_T_max  0.7449
_exptl_absorpt_correction_T_min  0.5167
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1175 before and 0.0796 after correction.
The Ratio of minimum to maximum transmission is 0.6937.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2036
_exptl_crystal_mounting_method   
;
 Crystals were removed from the crystallisation vial and immediately
 coated with polybutenes oil (CAS: 9003-29-6) on a glass slide.
 A suitable single crystal coated with polybutenes oil as less as possible
 was sealed in capillary tube filled with argon. The capillary tube with
 single crystal was mounted on copper pin with solid paraffin.
;
_exptl_crystal_recrystallization_method 
;
 The crystals were growth by means of evaporation of a mixture
 of n-hexane and chlorobenzene at RT.
;
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.19
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1352
_diffrn_reflns_av_unetI/netI     0.0957
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            36844
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        23.407
_diffrn_reflns_theta_max         23.407
_diffrn_reflns_theta_min         1.303
_diffrn_ambient_temperature      298(2)
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 8.3
_diffrn_detector_type            'CCD-LDI-APEX2 area detector'
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_target            Mo
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3974
_reflns_number_total             6511
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2016)'
_computing_data_collection       'Bruker SMART APEX II diffractometer'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2025/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.174
_refine_diff_density_min         -1.449
_refine_diff_density_rms         0.134
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1021
_refine_ls_number_reflns         6511
_refine_ls_number_restraints     2062
_refine_ls_R_factor_all          0.1222
_refine_ls_R_factor_gt           0.0636
_refine_ls_restrained_S_all      0.892
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0815P)²+26.2702P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1449
_refine_ls_wR_factor_ref         0.1787
_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
 C49-C48 = C48-C47 = C47-C46 = C46-C45 = C45-C44 = C49-C44
 1.395 with sigma of 0.01
 C37-C36 = C36-C35 = C35-C34
 1.54 with sigma of 0.01
 Cl1-C45 \\sim Cl1-C49
 with sigma of 0.01
 Yb1-O2 \\sim Yb1-O2A
 with sigma of 0.01
 C44-C46 \\sim C45-C47 \\sim C46-C48 \\sim C47-C49 \\sim C48-C44 \\sim C49-C45
 with sigma of 0.01
3. Restrained planarity
 Cl1, C44, C45, C46, C47, C48, C49
 with sigma of 0.01
 Se1, C38A, C39A, C40A, C41A, C42A, C43A
 with sigma of 0.01
 Se1, C38, C39, C40, C41, C42, C43
 with sigma of 0.01
 Cl1A, C44A, C45A, C46A, C47A, C48A, C49A
 with sigma of 0.01
 C13A, C11A, C16A, C14A, C12A, C15A, C20A, N2A, C17A
 with sigma of 0.01
 C16, C14, C13, C11, C15, C12, C20, N2, C17
 with sigma of 0.01
 C7A, C5A, C4A, C8A, C6A, C3A, C2A, C1A, N1A, C9A, C23A
 with sigma of 0.01
 C6, C4, C3, C7, C5, C8, C2, C1, C23, N1, C9
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
Se1 \\sim C38 \\sim C39 \\sim C40 \\sim C41 \\sim C42 \\sim C43 \\sim C38A
\\sim C39A \\sim C40A \\sim C41A \\sim C42A \\sim C43A: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
Yb1 \\sim Se1 \\sim O1 \\sim O2 \\sim N1 \\sim N2 \\sim N3 \\sim C1 \\sim C2
\\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8 \\sim C9 \\sim C10 \\sim
C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim C16 \\sim C17 \\sim C18 \\sim
C19 \\sim C20 \\sim C21 \\sim C22 \\sim C23 \\sim C24 \\sim C25 \\sim C26 \\sim
C27 \\sim C28 \\sim C29 \\sim C30 \\sim C31 \\sim C32 \\sim C33 \\sim C34 \\sim
C35 \\sim C36 \\sim C37 \\sim C38 \\sim C39 \\sim C40 \\sim C41 \\sim C42 \\sim
C43 \\sim O1A \\sim O2A \\sim N1A \\sim N2A \\sim N3A \\sim C1A \\sim C2A \\sim
C3A \\sim C4A \\sim C5A \\sim C6A \\sim C7A \\sim C8A \\sim C9A \\sim C10A
\\sim C11A \\sim C12A \\sim C13A \\sim C14A \\sim C15A \\sim C16A \\sim C17A
\\sim C18A \\sim C19A \\sim C20A \\sim C21A \\sim C22A \\sim C23A \\sim C24A
\\sim C25A \\sim C26A \\sim C27A \\sim C28A \\sim C29A \\sim C30A \\sim C31A
\\sim C32A \\sim C33A \\sim C34A \\sim C35A \\sim C36A \\sim C37A: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
Cl1 \\sim C44 \\sim C45 \\sim C46 \\sim C47 \\sim C48 \\sim C49 \\sim Cl1A
\\sim C44A \\sim C45A \\sim C46A \\sim C47A \\sim C48A \\sim C49A: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
5. Same fragment restrains
{Yb1, O1A, N1A, N2A, N3A, C1A, C2A, C3A, C4A, C5A, C6A, C7A, C8A, C9A, C10A,
C11A, C12A, C13A, C14A, C15A, C16A, C17A, C18A, C19A, C20A, C21A, C22A, C23A,
C24A, C25A, C26A, C27A, C28A, C29A, C30A, C31A, C32A, C33A} sigma for 1-2:
0.01, 1-3: 0.01
as in
{Yb1, O1, N1, N2, N3, C1, C2, C3, C4, C5, C6, C7, C8, C9, C10, C11, C12, C13,
C14, C15, C16, C17, C18, C19, C20, C21, C22, C23, C24, C25, C26, C27, C28, C29,
C30, C31, C32, C33}
{Se1, C38A, C39A, C40A, C41A, C42A, C43A} sigma for 1-2: 0.01, 1-3: 0.01
as in
{Se1, C38, C39, C40, C41, C42, C43}
{O2A, C34A, C35A, C36A, C37A} sigma for 1-2: 0.01, 1-3: 0.01
as in
{O2, C34, C35, C36, C37}
{Cl1A, C44A, C45A, C46A, C47A, C48A, C49A} sigma for 1-2: 0.01, 1-3: 0.01
as in
{Cl1, C44, C45, C46, C47, C48, C49}
6. Others
 Sof(O1A)=Sof(N1A)=Sof(N2A)=Sof(N3A)=Sof(C1A)=Sof(C2A)=Sof(C3A)=Sof(C4A)=
 Sof(H4A)=Sof(C5A)=Sof(H5A)=Sof(C6A)=Sof(H6A)=Sof(C7A)=Sof(H7A)=Sof(C8A)=
 Sof(C9A)=Sof(H9AA)=Sof(H9AB)=Sof(C10A)=Sof(C11A)=Sof(C12A)=Sof(C13A)=Sof(H13A)=
 Sof(C14A)=Sof(H14A)=Sof(C15A)=Sof(H15A)=Sof(C16A)=Sof(C17A)=Sof(H17A)=
 Sof(C18A)=Sof(H18D)=Sof(H18E)=Sof(H18F)=Sof(C19A)=Sof(H19D)=Sof(H19E)=
 Sof(H19F)=Sof(C20A)=Sof(H20A)=Sof(C21A)=Sof(H21D)=Sof(H21E)=Sof(H21F)=
 Sof(C22A)=Sof(H22D)=Sof(H22E)=Sof(H22F)=Sof(C23A)=Sof(H23A)=Sof(C24A)=
 Sof(C25A)=Sof(H25C)=Sof(H25D)=Sof(C26A)=Sof(H26A)=Sof(C27A)=Sof(H27C)=
 Sof(H27D)=Sof(C28A)=Sof(H28A)=Sof(C29A)=Sof(H29C)=Sof(H29D)=Sof(C30A)=
 Sof(H30A)=Sof(C31A)=Sof(H31C)=Sof(H31D)=Sof(C32A)=Sof(H32C)=Sof(H32D)=
 Sof(C33A)=Sof(H33C)=Sof(H33D)=1-FVAR(1)
 Sof(O1)=Sof(N1)=Sof(N2)=Sof(N3)=Sof(C1)=Sof(C2)=Sof(C3)=Sof(C4)=Sof(H4)=
 Sof(C5)=Sof(H5)=Sof(C6)=Sof(H6)=Sof(C7)=Sof(H7)=Sof(C8)=Sof(C9)=Sof(H9A)=
 Sof(H9B)=Sof(C10)=Sof(C11)=Sof(C12)=Sof(C13)=Sof(H13)=Sof(C14)=Sof(H14)=
 Sof(C15)=Sof(H15)=Sof(C16)=Sof(C17)=Sof(H17)=Sof(C18)=Sof(H18A)=Sof(H18B)=
 Sof(H18C)=Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(H19C)=Sof(C20)=Sof(H20)=Sof(C21)=
 Sof(H21A)=Sof(H21B)=Sof(H21C)=Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(H22C)=Sof(C23)=
 Sof(H23)=Sof(C24)=Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(C26)=Sof(H26)=Sof(C27)=
 Sof(H27A)=Sof(H27B)=Sof(C28)=Sof(H28)=Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(C30)=
 Sof(H30)=Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(C33)=
 Sof(H33A)=Sof(H33B)=FVAR(1)
 Sof(O2A)=Sof(C34A)=Sof(H34C)=Sof(H34D)=Sof(C35A)=Sof(H35C)=Sof(H35D)=
 Sof(C36A)=Sof(H36C)=Sof(H36D)=Sof(C37A)=Sof(H37C)=Sof(H37D)=1-FVAR(2)
 Sof(O2)=Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(C36)=
 Sof(H36A)=Sof(H36B)=Sof(C37)=Sof(H37A)=Sof(H37B)=FVAR(2)
 Sof(C38A)=Sof(C39A)=Sof(H39A)=Sof(C40A)=Sof(H40A)=Sof(C41A)=Sof(H41A)=
 Sof(C42A)=Sof(H42A)=Sof(C43A)=Sof(H43A)=1-FVAR(3)
 Sof(C38)=Sof(C39)=Sof(H39)=Sof(C40)=Sof(H40)=Sof(C41)=Sof(H41)=Sof(C42)=
 Sof(H42)=Sof(C43)=Sof(H43)=FVAR(3)
 Sof(Cl1A)=Sof(C44A)=Sof(C45A)=Sof(H45A)=Sof(C46A)=Sof(H46A)=Sof(C47A)=
 Sof(H47A)=Sof(C48A)=Sof(H48A)=Sof(C49A)=Sof(H49A)=1-FVAR(4)
 Sof(Cl1)=Sof(C44)=Sof(C45)=Sof(H45)=Sof(C46)=Sof(H46)=Sof(C47)=Sof(H47)=
 Sof(C48)=Sof(H48)=Sof(C49)=Sof(H49)=FVAR(4)
7.a Ternary CH refined with riding coordinates:
 C17(H17), C20(H20), C26(H26), C28(H28), C30(H30), C17A(H17A), C20A(H20A),
 C26A(H26A), C28A(H28A), C30A(H30A)
7.b Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C25(H25A,H25B), C27(H27A,H27B), C29(H29A,H29B), C31(H31A,H31B),
 C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B), C35(H35A,H35B), C36(H36A,H36B),
  C37(H37A,H37B), C34A(H34C,H34D), C35A(H35C,H35D), C36A(H36C,H36D), C37A(H37C,
 H37D), C9A(H9AA,H9AB), C25A(H25C,H25D), C27A(H27C,H27D), C29A(H29C,H29D),
 C31A(H31C,H31D), C32A(H32C,H32D), C33A(H33C,H33D)
7.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C13(H13), C14(H14), C15(H15), C23(H23),
 C39(H39), C40(H40), C41(H41), C42(H42), C43(H43), C45(H45), C46(H46), C47(H47),
  C48(H48), C49(H49), C45A(H45A), C46A(H46A), C47A(H47A), C48A(H48A),
 C49A(H49A), C4A(H4A), C5A(H5A), C6A(H6A), C7A(H7A), C13A(H13A), C14A(H14A),
 C15A(H15A), C23A(H23A), C39A(H39A), C40A(H40A), C41A(H41A), C42A(H42A),
 C43A(H43A)
7.d Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C21(H21A,H21B,H21C), C22(H22A,H22B,
 H22C), C18A(H18D,H18E,H18F), C19A(H19D,H19E,H19F), C21A(H21D,H21E,H21F),
 C22A(H22D,H22E,H22F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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
Yb1 Yb 0.37693(3) 0.52965(5) 0.49657(2) 0.0525(2) Uani 1 1 d D . . . .
O1 O 0.4918(7) 0.4350(13) 0.5416(5) 0.051(4) Uani 0.618(9) 1 d D U P A 1
N1 N 0.3784(7) 0.4052(8) 0.6378(5) 0.052(3) Uani 0.618(9) 1 d D U P A 1
N2 N 0.5978(7) 0.3716(12) 0.6052(6) 0.053(3) Uani 0.618(9) 1 d D U P A 1
N3 N 0.2281(8) 0.5870(15) 0.5136(6) 0.057(3) Uani 0.618(9) 1 d D U P A 1
C1 C 0.3398(8) 0.4694(11) 0.5901(6) 0.051(3) Uani 0.618(9) 1 d D U P A 1
C2 C 0.2660(8) 0.5031(11) 0.6116(6) 0.052(2) Uani 0.618(9) 1 d D U P A 1
C3 C 0.2561(8) 0.4624(8) 0.6711(5) 0.052(2) Uani 0.618(9) 1 d D U P A 1
C4 C 0.1954(9) 0.4702(10) 0.7137(6) 0.056(3) Uani 0.618(9) 1 d D U P A 1
H4 H 0.147271 0.510351 0.704793 0.067 Uiso 0.618(9) 1 calc R U P A 1
C5 C 0.2088(11) 0.4170(12) 0.7691(7) 0.058(3) Uani 0.618(9) 1 d D U P A 1
H5 H 0.169236 0.421451 0.797504 0.070 Uiso 0.618(9) 1 calc R U P A 1
C6 C 0.2811(11) 0.3566(12) 0.7829(7) 0.060(3) Uani 0.618(9) 1 d D U P A 1
H6 H 0.288845 0.321705 0.820366 0.072 Uiso 0.618(9) 1 calc R U P A 1
C7 C 0.3412(10) 0.3479(11) 0.7419(6) 0.059(3) Uani 0.618(9) 1 d D U P A 1
H7 H 0.389142 0.307498 0.751085 0.070 Uiso 0.618(9) 1 calc R U P A 1
C8 C 0.3281(8) 0.4005(8) 0.6871(5) 0.052(2) Uani 0.618(9) 1 d D U P A 1
C9 C 0.4548(9) 0.3534(11) 0.6363(7) 0.047(3) Uani 0.618(9) 1 d D U P A 1
H9A H 0.440051 0.284599 0.626378 0.056 Uiso 0.618(9) 1 calc R U P A 1
H9B H 0.484877 0.353991 0.678361 0.056 Uiso 0.618(9) 1 calc R U P A 1
C10 C 0.5166(9) 0.3857(15) 0.5937(7) 0.051(3) Uani 0.618(9) 1 d D U P A 1
C11 C 0.6365(6) 0.3234(13) 0.6621(7) 0.057(3) Uani 0.618(9) 1 d D U P A 1
C12 C 0.6646(7) 0.3810(14) 0.7130(7) 0.060(3) Uani 0.618(9) 1 d D U P A 1
C13 C 0.7029(8) 0.3330(15) 0.7693(7) 0.067(3) Uani 0.618(9) 1 d D U P A 1
H13 H 0.722784 0.369420 0.804772 0.080 Uiso 0.618(9) 1 calc R U P A 1
C14 C 0.7090(8) 0.2295(16) 0.7681(8) 0.070(3) Uani 0.618(9) 1 d D U P A 1
H14 H 0.733553 0.197189 0.804006 0.084 Uiso 0.618(9) 1 calc R U P A 1
C15 C 0.6816(8) 0.1744(15) 0.7185(8) 0.067(3) Uani 0.618(9) 1 d D U P A 1
H15 H 0.687437 0.105525 0.720647 0.081 Uiso 0.618(9) 1 calc R U P A 1
C16 C 0.6441(7) 0.2185(14) 0.6632(7) 0.065(3) Uani 0.618(9) 1 d D U P A 1
C17 C 0.6142(10) 0.1502(16) 0.6082(10) 0.073(4) Uani 0.618(9) 1 d D U P A 1
H17 H 0.593261 0.192692 0.572693 0.088 Uiso 0.618(9) 1 calc R U P A 1
C18 C 0.6883(17) 0.0879(18) 0.5893(12) 0.091(7) Uani 0.618(9) 1 d D U P A 1
H18A H 0.732329 0.131441 0.578248 0.136 Uiso 0.618(9) 1 calc R U P A 1
H18B H 0.667847 0.046841 0.554250 0.136 Uiso 0.618(9) 1 calc R U P A 1
H18C H 0.711115 0.046529 0.623678 0.136 Uiso 0.618(9) 1 calc R U P A 1
C19 C 0.5398(15) 0.0837(19) 0.6221(13) 0.095(6) Uani 0.618(9) 1 d D U P A 1
H19A H 0.548413 0.063783 0.665143 0.142 Uiso 0.618(9) 1 calc R U P A 1
H19B H 0.537196 0.025704 0.596015 0.142 Uiso 0.618(9) 1 calc R U P A 1
H19C H 0.487075 0.120103 0.613992 0.142 Uiso 0.618(9) 1 calc R U P A 1
C20 C 0.6574(10) 0.4949(15) 0.7134(8) 0.065(4) Uani 0.618(9) 1 d D U P A 1
H20 H 0.643054 0.516432 0.670012 0.078 Uiso 0.618(9) 1 calc R U P A 1
C21 C 0.7401(16) 0.5470(17) 0.7391(11) 0.081(5) Uani 0.618(9) 1 d D U P A 1
H21A H 0.729162 0.616566 0.744456 0.122 Uiso 0.618(9) 1 calc R U P A 1
H21B H 0.781430 0.539019 0.710367 0.122 Uiso 0.618(9) 1 calc R U P A 1
H21C H 0.761923 0.518164 0.778538 0.122 Uiso 0.618(9) 1 calc R U P A 1
C22 C 0.5817(15) 0.5256(18) 0.7491(11) 0.079(6) Uani 0.618(9) 1 d D U P A 1
H22A H 0.599850 0.523642 0.793168 0.119 Uiso 0.618(9) 1 calc R U P A 1
H22B H 0.534910 0.480162 0.738949 0.119 Uiso 0.618(9) 1 calc R U P A 1
H22C H 0.563523 0.591869 0.737135 0.119 Uiso 0.618(9) 1 calc R U P A 1
C23 C 0.2125(9) 0.5707(15) 0.5716(6) 0.053(3) Uani 0.618(9) 1 d D U P A 1
H23 H 0.166949 0.602844 0.586628 0.064 Uiso 0.618(9) 1 calc R U P A 1
C24 C 0.1554(9) 0.6205(15) 0.4665(7) 0.066(3) Uani 0.618(9) 1 d D U P A 1
C25 C 0.1928(9) 0.6437(16) 0.4063(7) 0.070(3) Uani 0.618(9) 1 d D U P A 1
H25A H 0.222597 0.585614 0.393296 0.084 Uiso 0.618(9) 1 calc R U P A 1
H25B H 0.233601 0.697818 0.413452 0.084 Uiso 0.618(9) 1 calc R U P A 1
C26 C 0.1190(11) 0.6737(19) 0.3537(8) 0.074(3) Uani 0.618(9) 1 d D U P A 1
H26 H 0.143110 0.689625 0.315243 0.089 Uiso 0.618(9) 1 calc R U P A 1
C27 C 0.0750(13) 0.762(2) 0.3751(9) 0.078(3) Uani 0.618(9) 1 d D U P A 1
H27A H 0.030358 0.782243 0.342514 0.094 Uiso 0.618(9) 1 calc R U P A 1
H27B H 0.115663 0.816217 0.382114 0.094 Uiso 0.618(9) 1 calc R U P A 1
C28 C 0.0341(13) 0.742(2) 0.4370(10) 0.079(3) Uani 0.618(9) 1 d D U P A 1
H28 H 0.003727 0.800766 0.450259 0.094 Uiso 0.618(9) 1 calc R U P A 1
C29 C -0.0266(12) 0.652(2) 0.4210(11) 0.079(4) Uani 0.618(9) 1 d D U P A 1
H29A H -0.053273 0.633976 0.457599 0.094 Uiso 0.618(9) 1 calc R U P A 1
H29B H -0.071532 0.670483 0.388279 0.094 Uiso 0.618(9) 1 calc R U P A 1
C30 C 0.0190(12) 0.564(2) 0.4005(9) 0.075(3) Uani 0.618(9) 1 d D U P A 1
H30 H -0.021766 0.508857 0.391379 0.090 Uiso 0.618(9) 1 calc R U P A 1
C31 C 0.0574(12) 0.590(2) 0.3423(9) 0.078(4) Uani 0.618(9) 1 d D U P A 1
H31A H 0.086658 0.531962 0.328323 0.093 Uiso 0.618(9) 1 calc R U P A 1
H31B H 0.012200 0.608073 0.309614 0.093 Uiso 0.618(9) 1 calc R U P A 1
C32 C 0.0931(11) 0.5292(17) 0.4518(9) 0.069(3) Uani 0.618(9) 1 d D U P A 1
H32A H 0.123664 0.473289 0.436743 0.083 Uiso 0.618(9) 1 calc R U P A 1
H32B H 0.069755 0.508618 0.489282 0.083 Uiso 0.618(9) 1 calc R U P A 1
C33 C 0.1057(12) 0.7082(18) 0.4862(8) 0.075(3) Uani 0.618(9) 1 d D U P A 1
H33A H 0.144838 0.763356 0.496288 0.090 Uiso 0.618(9) 1 calc R U P A 1
H33B H 0.081406 0.690719 0.523797 0.090 Uiso 0.618(9) 1 calc R U P A 1
Se1 Se 0.30259(13) 0.36410(14) 0.43196(8) 0.0916(6) Uani 1 1 d D U . . .
C38 C 0.2831(9) 0.2618(15) 0.4902(8) 0.089(3) Uani 0.38(2) 1 d D U P B 1
C39 C 0.304(2) 0.1651(16) 0.4782(13) 0.090(4) Uani 0.38(2) 1 d D U P B 1
H39 H 0.327958 0.150855 0.441865 0.108 Uiso 0.38(2) 1 calc R U P B 1
C40 C 0.291(2) 0.087(2) 0.5193(16) 0.092(4) Uani 0.38(2) 1 d D U P B 1
H40 H 0.306298 0.022592 0.510149 0.110 Uiso 0.38(2) 1 calc R U P B 1
C41 C 0.257(2) 0.107(2) 0.5724(14) 0.094(4) Uani 0.38(2) 1 d D U P B 1
H41 H 0.248348 0.055460 0.599630 0.112 Uiso 0.38(2) 1 calc R U P B 1
C42 C 0.236(2) 0.199(2) 0.5857(13) 0.093(4) Uani 0.38(2) 1 d D U P B 1
H42 H 0.212152 0.211525 0.622382 0.111 Uiso 0.38(2) 1 calc R U P B 1
C43 C 0.248(2) 0.280(2) 0.5454(11) 0.091(4) Uani 0.38(2) 1 d D U P B 1
H43 H 0.232339 0.344377 0.555504 0.109 Uiso 0.38(2) 1 calc R U P B 1
O2 O 0.4134(16) 0.6822(11) 0.5457(7) 0.089(3) Uani 0.773(12) 1 d D U P A 1
C34 C 0.3538(13) 0.7609(15) 0.5579(10) 0.101(4) Uani 0.773(12) 1 d D U P A 1
H34A H 0.313797 0.737068 0.585158 0.121 Uiso 0.773(12) 1 calc R U P A 1
H34B H 0.321770 0.783984 0.519244 0.121 Uiso 0.773(12) 1 calc R U P A 1
C35 C 0.4088(13) 0.8443(14) 0.5890(10) 0.098(4) Uani 0.773(12) 1 d D U P A 1
H35A H 0.376722 0.886746 0.614020 0.118 Uiso 0.773(12) 1 calc R U P A 1
H35B H 0.434058 0.884483 0.558837 0.118 Uiso 0.773(12) 1 calc R U P A 1
C36 C 0.4765(14) 0.7823(13) 0.6297(9) 0.098(4) Uani 0.773(12) 1 d D U P A 1
H36A H 0.533480 0.804553 0.623799 0.118 Uiso 0.773(12) 1 calc R U P A 1
H36B H 0.469558 0.789963 0.673447 0.118 Uiso 0.773(12) 1 calc R U P A 1
C37 C 0.4645(14) 0.6724(14) 0.6103(9) 0.098(4) Uani 0.773(12) 1 d D U P A 1
H37A H 0.518984 0.639745 0.608233 0.117 Uiso 0.773(12) 1 calc R U P A 1
H37B H 0.432738 0.635954 0.638571 0.117 Uiso 0.773(12) 1 calc R U P A 1
O2A O 0.415(5) 0.673(3) 0.555(2) 0.094(4) Uani 0.227(12) 1 d D U P A 2
C34A C 0.427(4) 0.767(4) 0.5233(17) 0.096(4) Uani 0.227(12) 1 d D U P A 2
H34C H 0.372567 0.797074 0.508288 0.115 Uiso 0.227(12) 1 calc R U P A 2
H34D H 0.458936 0.756456 0.488140 0.115 Uiso 0.227(12) 1 calc R U P A 2
C35A C 0.478(4) 0.833(3) 0.572(2) 0.098(5) Uani 0.227(12) 1 d D U P A 2
H35C H 0.470204 0.903137 0.562126 0.118 Uiso 0.227(12) 1 calc R U P A 2
H35D H 0.538167 0.816769 0.577600 0.118 Uiso 0.227(12) 1 calc R U P A 2
C36A C 0.435(4) 0.804(3) 0.630(2) 0.098(4) Uani 0.227(12) 1 d D U P A 2
H36C H 0.400172 0.858856 0.641707 0.118 Uiso 0.227(12) 1 calc R U P A 2
H36D H 0.477553 0.788120 0.664362 0.118 Uiso 0.227(12) 1 calc R U P A 2
C37A C 0.377(4) 0.712(4) 0.612(2) 0.098(4) Uani 0.227(12) 1 d D U P A 2
H37C H 0.382371 0.663737 0.645609 0.117 Uiso 0.227(12) 1 calc R U P A 2
H37D H 0.317935 0.731221 0.601810 0.117 Uiso 0.227(12) 1 calc R U P A 2
Cl1 Cl 0.0029(10) 0.6754(12) 0.6922(7) 0.248(6) Uani 0.688(12) 1 d D U P C 1
C44 C -0.0162(9) 0.7770(15) 0.6510(8) 0.213(6) Uani 0.688(12) 1 d D U P C 1
C45 C 0.0374(14) 0.8588(16) 0.6620(12) 0.212(6) Uani 0.688(12) 1 d D U P C 1
H45 H 0.084238 0.855756 0.692767 0.255 Uiso 0.688(12) 1 calc R U P C 1
C46 C 0.0213(19) 0.9450(17) 0.6272(14) 0.213(7) Uani 0.688(12) 1 d D U P C 1
H46 H 0.057300 0.999823 0.634612 0.256 Uiso 0.688(12) 1 calc R U P C 1
C47 C -0.0487(19) 0.9495(19) 0.5810(12) 0.212(7) Uani 0.688(12) 1 d D U P C 1
H47 H -0.059560 1.007192 0.557539 0.254 Uiso 0.688(12) 1 calc R U P C 1
C48 C -0.1022(18) 0.868(2) 0.5702(13) 0.211(7) Uani 0.688(12) 1 d D U P C 1
H48 H -0.149122 0.870864 0.539428 0.253 Uiso 0.688(12) 1 calc R U P C 1
C49 C -0.0861(13) 0.781(2) 0.6051(11) 0.211(7) Uani 0.688(12) 1 d D U P C 1
H49 H -0.122092 0.726597 0.597686 0.253 Uiso 0.688(12) 1 calc R U P C 1
Cl1A Cl 0.1024(19) 0.977(2) 0.6017(13) 0.223(9) Uani 0.312(12) 1 d D U P C 2
C44A C 0.0424(18) 0.883(2) 0.6162(12) 0.213(6) Uani 0.312(12) 1 d D U P C 2
C45A C 0.071(3) 0.817(3) 0.6635(19) 0.213(7) Uani 0.312(12) 1 d D U P C 2
H45A H 0.123898 0.825964 0.686874 0.256 Uiso 0.312(12) 1 calc R U P C 2
C46A C 0.020(4) 0.737(3) 0.676(3) 0.215(7) Uani 0.312(12) 1 d D U P C 2
H46A H 0.039428 0.692174 0.707739 0.258 Uiso 0.312(12) 1 calc R U P C 2
C47A C -0.059(3) 0.723(3) 0.641(3) 0.215(7) Uani 0.312(12) 1 d D U P C 2
H47A H -0.093372 0.668989 0.649084 0.258 Uiso 0.312(12) 1 calc R U P C 2
C48A C -0.088(3) 0.789(4) 0.594(3) 0.212(7) Uani 0.312(12) 1 d D U P C 2
H48A H -0.140664 0.779752 0.570391 0.254 Uiso 0.312(12) 1 calc R U P C 2
C49A C -0.037(2) 0.869(3) 0.581(2) 0.212(6) Uani 0.312(12) 1 d D U P C 2
H49A H -0.055904 0.913877 0.549460 0.254 Uiso 0.312(12) 1 calc R U P C 2
O1A O 0.5000(10) 0.459(2) 0.5510(8) 0.051(4) Uani 0.382(9) 1 d D U P A 2
N1A N 0.3873(9) 0.4376(12) 0.6479(5) 0.049(3) Uani 0.382(9) 1 d D U P A 2
N2A N 0.6048(8) 0.3876(16) 0.6113(7) 0.053(3) Uani 0.382(9) 1 d D U P A 2
N3A N 0.2302(10) 0.593(2) 0.5128(8) 0.057(3) Uani 0.382(9) 1 d D U P A 2
C1A C 0.3481(10) 0.4975(15) 0.5980(7) 0.050(3) Uani 0.382(9) 1 d D U P A 2
C2A C 0.2666(10) 0.5149(15) 0.6128(7) 0.051(3) Uani 0.382(9) 1 d D U P A 2
C3A C 0.2525(10) 0.4685(11) 0.6699(6) 0.052(3) Uani 0.382(9) 1 d D U P A 2
C4A C 0.1836(12) 0.4619(12) 0.7057(7) 0.056(3) Uani 0.382(9) 1 d D U P A 2
H4A H 0.131730 0.493219 0.692599 0.067 Uiso 0.382(9) 1 calc R U P A 2
C5A C 0.1949(14) 0.4077(13) 0.7609(8) 0.057(3) Uani 0.382(9) 1 d D U P A 2
H5A H 0.150198 0.402823 0.784999 0.069 Uiso 0.382(9) 1 calc R U P A 2
C6A C 0.2727(15) 0.3605(15) 0.7806(8) 0.059(3) Uani 0.382(9) 1 d D U P A 2
H6A H 0.278789 0.324552 0.817677 0.071 Uiso 0.382(9) 1 calc R U P A 2
C7A C 0.3408(14) 0.3662(14) 0.7461(7) 0.058(3) Uani 0.382(9) 1 d D U P A 2
H7A H 0.392489 0.334697 0.759434 0.070 Uiso 0.382(9) 1 calc R U P A 2
C8A C 0.3296(11) 0.4198(11) 0.6916(6) 0.052(3) Uani 0.382(9) 1 d D U P A 2
C9A C 0.4700(11) 0.4007(17) 0.6541(8) 0.055(3) Uani 0.382(9) 1 d D U P A 2
H9AA H 0.466557 0.330329 0.663740 0.066 Uiso 0.382(9) 1 calc R U P A 2
H9AB H 0.500928 0.432299 0.690541 0.066 Uiso 0.382(9) 1 calc R U P A 2
C10A C 0.5245(11) 0.410(3) 0.6029(10) 0.051(3) Uani 0.382(9) 1 d D U P A 2
C11A C 0.6471(8) 0.3438(15) 0.6685(7) 0.058(3) Uani 0.382(9) 1 d D U P A 2
C12A C 0.6940(10) 0.4041(16) 0.7113(8) 0.061(3) Uani 0.382(9) 1 d D U P A 2
C13A C 0.7363(13) 0.3612(19) 0.7681(8) 0.064(4) Uani 0.382(9) 1 d D U P A 2
H13A H 0.768529 0.399931 0.798058 0.077 Uiso 0.382(9) 1 calc R U P A 2
C14A C 0.7268(14) 0.2592(19) 0.7761(9) 0.068(4) Uani 0.382(9) 1 d D U P A 2
H14A H 0.753668 0.230090 0.812456 0.082 Uiso 0.382(9) 1 calc R U P A 2
C15A C 0.6812(13) 0.2012(18) 0.7344(9) 0.067(3) Uani 0.382(9) 1 d D U P A 2
H15A H 0.677140 0.133422 0.742377 0.080 Uiso 0.382(9) 1 calc R U P A 2
C16A C 0.6395(10) 0.2405(17) 0.6789(8) 0.064(3) Uani 0.382(9) 1 d D U P A 2
C17A C 0.5886(13) 0.168(2) 0.6339(11) 0.071(4) Uani 0.382(9) 1 d D U P A 2
H17A H 0.560544 0.206471 0.598523 0.085 Uiso 0.382(9) 1 calc R U P A 2
C18A C 0.647(2) 0.091(2) 0.6088(18) 0.085(7) Uani 0.382(9) 1 d D U P A 2
H18D H 0.692812 0.124132 0.591907 0.127 Uiso 0.382(9) 1 calc R U P A 2
H18E H 0.614489 0.052346 0.576597 0.127 Uiso 0.382(9) 1 calc R U P A 2
H18F H 0.670080 0.047485 0.642020 0.127 Uiso 0.382(9) 1 calc R U P A 2
C19A C 0.519(2) 0.116(3) 0.6664(18) 0.089(8) Uani 0.382(9) 1 d D U P A 2
H19D H 0.540896 0.055881 0.685635 0.133 Uiso 0.382(9) 1 calc R U P A 2
H19E H 0.470369 0.101414 0.636007 0.133 Uiso 0.382(9) 1 calc R U P A 2
H19F H 0.500876 0.159976 0.697572 0.133 Uiso 0.382(9) 1 calc R U P A 2
C20A C 0.7042(14) 0.5166(18) 0.7021(11) 0.065(4) Uani 0.382(9) 1 d D U P A 2
H20A H 0.699152 0.529334 0.657167 0.078 Uiso 0.382(9) 1 calc R U P A 2
C21A C 0.790(2) 0.557(2) 0.7311(17) 0.079(8) Uani 0.382(9) 1 d D U P A 2
H21D H 0.792203 0.558053 0.775713 0.118 Uiso 0.382(9) 1 calc R U P A 2
H21E H 0.797652 0.623428 0.716233 0.118 Uiso 0.382(9) 1 calc R U P A 2
H21F H 0.835163 0.515114 0.719788 0.118 Uiso 0.382(9) 1 calc R U P A 2
C22A C 0.6284(19) 0.571(2) 0.7281(16) 0.076(6) Uani 0.382(9) 1 d D U P A 2
H22D H 0.577819 0.530584 0.720693 0.114 Uiso 0.382(9) 1 calc R U P A 2
H22E H 0.618251 0.633870 0.707344 0.114 Uiso 0.382(9) 1 calc R U P A 2
H22F H 0.642531 0.581726 0.772069 0.114 Uiso 0.382(9) 1 calc R U P A 2
C23A C 0.2106(13) 0.575(2) 0.5697(8) 0.054(3) Uani 0.382(9) 1 d D U P A 2
H23A H 0.160381 0.600103 0.581878 0.065 Uiso 0.382(9) 1 calc R U P A 2
C24A C 0.1639(11) 0.6493(19) 0.4703(9) 0.067(3) Uani 0.382(9) 1 d D U P A 2
C25A C 0.1974(12) 0.666(2) 0.4086(8) 0.070(3) Uani 0.382(9) 1 d D U P A 2
H25C H 0.212045 0.602701 0.391278 0.084 Uiso 0.382(9) 1 calc R U P A 2
H25D H 0.248726 0.706672 0.414968 0.084 Uiso 0.382(9) 1 calc R U P A 2
C26A C 0.1272(15) 0.720(2) 0.3618(10) 0.075(3) Uani 0.382(9) 1 d D U P A 2
H26A H 0.149147 0.732104 0.322029 0.090 Uiso 0.382(9) 1 calc R U P A 2
C27A C 0.1062(18) 0.816(2) 0.3900(12) 0.079(4) Uani 0.382(9) 1 d D U P A 2
H27C H 0.064340 0.850521 0.361068 0.095 Uiso 0.382(9) 1 calc R U P A 2
H27D H 0.157398 0.856431 0.396358 0.095 Uiso 0.382(9) 1 calc R U P A 2
C28A C 0.0697(18) 0.803(2) 0.4542(12) 0.078(3) Uani 0.382(9) 1 d D U P A 2
H28A H 0.054564 0.866962 0.471800 0.094 Uiso 0.382(9) 1 calc R U P A 2
C29A C -0.0092(14) 0.733(3) 0.4391(14) 0.080(4) Uani 0.382(9) 1 d D U P A 2
H29C H -0.034125 0.720181 0.477158 0.096 Uiso 0.382(9) 1 calc R U P A 2
H29D H -0.051961 0.766236 0.410091 0.096 Uiso 0.382(9) 1 calc R U P A 2
C30A C 0.0137(15) 0.637(3) 0.4119(13) 0.078(3) Uani 0.382(9) 1 d D U P A 2
H30A H -0.037771 0.595798 0.403541 0.094 Uiso 0.382(9) 1 calc R U P A 2
C31A C 0.0494(16) 0.656(3) 0.3518(11) 0.078(3) Uani 0.382(9) 1 d D U P A 2
H31C H 0.063567 0.593524 0.333576 0.094 Uiso 0.382(9) 1 calc R U P A 2
H31D H 0.006275 0.689113 0.322698 0.094 Uiso 0.382(9) 1 calc R U P A 2
C32A C 0.0828(15) 0.579(2) 0.4574(12) 0.072(3) Uani 0.382(9) 1 d D U P A 2
H32C H 0.098051 0.517590 0.438401 0.087 Uiso 0.382(9) 1 calc R U P A 2
H32D H 0.060558 0.564072 0.496101 0.087 Uiso 0.382(9) 1 calc R U P A 2
C33A C 0.1368(15) 0.747(2) 0.4974(10) 0.074(4) Uani 0.382(9) 1 d D U P A 2
H33C H 0.186798 0.788693 0.506875 0.088 Uiso 0.382(9) 1 calc R U P A 2
H33D H 0.114196 0.732937 0.536215 0.088 Uiso 0.382(9) 1 calc R U P A 2
C38A C 0.2999(9) 0.2664(12) 0.4960(7) 0.087(3) Uani 0.62(2) 1 d D U P B 2
C39A C 0.3478(15) 0.1811(15) 0.4940(9) 0.089(4) Uani 0.62(2) 1 d D U P B 2
H39A H 0.380779 0.172280 0.461639 0.107 Uiso 0.62(2) 1 calc R U P B 2
C40A C 0.3480(17) 0.1073(17) 0.5398(10) 0.092(4) Uani 0.62(2) 1 d D U P B 2
H40A H 0.380767 0.050158 0.537588 0.111 Uiso 0.62(2) 1 calc R U P B 2
C41A C 0.3005(16) 0.1190(17) 0.5873(10) 0.094(4) Uani 0.62(2) 1 d D U P B 2
H41A H 0.300900 0.069780 0.617595 0.113 Uiso 0.62(2) 1 calc R U P B 2
C42A C 0.2535(17) 0.2001(17) 0.5910(9) 0.093(4) Uani 0.62(2) 1 d D U P B 2
H42A H 0.221210 0.206973 0.623898 0.111 Uiso 0.62(2) 1 calc R U P B 2
C43A C 0.2514(14) 0.2768(15) 0.5456(8) 0.091(3) Uani 0.62(2) 1 d D U P B 2
H43A H 0.218044 0.333282 0.548723 0.110 Uiso 0.62(2) 1 calc R U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Yb1 O1 2.322(9) . ?
Yb1 O1 2.369(11) 3_666 ?
Yb1 N2 2.640(11) 3_666 ?
Yb1 N3 2.538(10) . ?
Yb1 C1 2.320(12) . ?
Yb1 Se1 2.801(2) . ?
Yb1 O2 2.344(11) . ?
Yb1 O2A 2.341(14) . ?
Yb1 O1A 2.312(12) 3_666 ?
Yb1 O1A 2.336(10) . ?
Yb1 N2A 2.631(14) 3_666 ?
Yb1 N3A 2.531(11) . ?
Yb1 C1A 2.335(13) . ?
O1 C10 1.321(14) . ?
N1 C1 1.420(16) . ?
N1 C8 1.407(15) . ?
N1 C9 1.393(16) . ?
N2 C10 1.285(14) . ?
N2 C11 1.455(15) . ?
N3 C23 1.325(14) . ?
N3 C24 1.502(16) . ?
C1 C2 1.382(17) . ?
C2 C3 1.424(16) . ?
C2 C23 1.449(16) . ?
C3 C4 1.413(16) . ?
C3 C8 1.412(17) . ?
C4 H4 0.9300 . ?
C4 C5 1.388(16) . ?
C5 H5 0.9300 . ?
C5 C6 1.399(18) . ?
C6 H6 0.9300 . ?
C6 C7 1.382(17) . ?
C7 H7 0.9300 . ?
C7 C8 1.372(16) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.488(17) . ?
C11 C12 1.37(2) . ?
C11 C16 1.41(2) . ?
C12 C13 1.441(19) . ?
C12 C20 1.53(2) . ?
C13 H13 0.9300 . ?
C13 C14 1.39(2) . ?
C14 H14 0.9300 . ?
C14 C15 1.33(2) . ?
C15 H15 0.9300 . ?
C15 C16 1.395(19) . ?
C16 C17 1.53(2) . ?
C17 H17 0.9800 . ?
C17 C18 1.53(3) . ?
C17 C19 1.53(2) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20 0.9800 . ?
C20 C21 1.52(3) . ?
C20 C22 1.56(2) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23 0.9300 . ?
C24 C25 1.525(18) . ?
C24 C32 1.58(2) . ?
C24 C33 1.50(2) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C26 1.573(18) . ?
C26 H26 0.9800 . ?
C26 C27 1.47(3) . ?
C26 C31 1.49(3) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C28 1.58(2) . ?
C28 H28 0.9800 . ?
C28 C29 1.56(4) . ?
C28 C33 1.52(2) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.48(4) . ?
C30 H30 0.9800 . ?
C30 C31 1.50(2) . ?
C30 C32 1.58(2) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
Se1 C38 1.914(17) . ?
Se1 C38A 1.911(16) . ?
C38 C39 1.37(2) . ?
C38 C43 1.40(2) . ?
C39 H39 0.9300 . ?
C39 C40 1.40(3) . ?
C40 H40 0.9300 . ?
C40 C41 1.36(3) . ?
C41 H41 0.9300 . ?
C41 C42 1.33(2) . ?
C42 H42 0.9300 . ?
C42 C43 1.42(2) . ?
C43 H43 0.9300 . ?
O2 C34 1.46(3) . ?
O2 C37 1.53(3) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 C35 1.519(10) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C36 1.539(10) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 C37 1.539(10) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
O2A C34A 1.46(3) . ?
O2A C37A 1.53(3) . ?
C34A H34C 0.9700 . ?
C34A H34D 0.9700 . ?
C34A C35A 1.522(15) . ?
C35A H35C 0.9700 . ?
C35A H35D 0.9700 . ?
C35A C36A 1.539(14) . ?
C36A H36C 0.9700 . ?
C36A H36D 0.9700 . ?
C36A C37A 1.540(14) . ?
C37A H37C 0.9700 . ?
C37A H37D 0.9700 . ?
Cl1 C44 1.63(2) . ?
C44 C45 1.387(9) . ?
C44 C49 1.388(9) . ?
C45 H45 0.9300 . ?
C45 C46 1.387(9) . ?
C46 H46 0.9300 . ?
C46 C47 1.392(9) . ?
C47 H47 0.9300 . ?
C47 C48 1.384(9) . ?
C48 H48 0.9300 . ?
C48 C49 1.390(9) . ?
C49 H49 0.9300 . ?
Cl1A C44A 1.63(2) . ?
C44A C45A 1.387(12) . ?
C44A C49A 1.388(12) . ?
C45A H45A 0.9300 . ?
C45A C46A 1.384(12) . ?
C46A H46A 0.9300 . ?
C46A C47A 1.394(12) . ?
C47A H47A 0.9300 . ?
C47A C48A 1.382(12) . ?
C48A H48A 0.9300 . ?
C48A C49A 1.390(12) . ?
C49A H49A 0.9300 . ?
O1A C10A 1.320(15) . ?
N1A C1A 1.422(16) . ?
N1A C8A 1.412(15) . ?
N1A C9A 1.385(16) . ?
N2A C10A 1.290(15) . ?
N2A C11A 1.451(15) . ?
N3A C23A 1.329(15) . ?
N3A C24A 1.503(16) . ?
C1A C2A 1.380(17) . ?
C2A C3A 1.425(16) . ?
C2A C23A 1.442(17) . ?
C3A C4A 1.414(16) . ?
C3A C8A 1.407(17) . ?
C4A H4A 0.9300 . ?
C4A C5A 1.389(17) . ?
C5A H5A 0.9300 . ?
C5A C6A 1.398(18) . ?
C6A H6A 0.9300 . ?
C6A C7A 1.384(17) . ?
C7A H7A 0.9300 . ?
C7A C8A 1.373(17) . ?
C9A H9AA 0.9700 . ?
C9A H9AB 0.9700 . ?
C9A C10A 1.488(17) . ?
C11A C12A 1.37(2) . ?
C11A C16A 1.41(2) . ?
C12A C13A 1.440(19) . ?
C12A C20A 1.53(2) . ?
C13A H13A 0.9300 . ?
C13A C14A 1.39(2) . ?
C14A H14A 0.9300 . ?
C14A C15A 1.33(2) . ?
C15A H15A 0.9300 . ?
C15A C16A 1.396(19) . ?
C16A C17A 1.53(2) . ?
C17A H17A 0.9800 . ?
C17A C18A 1.53(3) . ?
C17A C19A 1.55(2) . ?
C18A H18D 0.9600 . ?
C18A H18E 0.9600 . ?
C18A H18F 0.9600 . ?
C19A H19D 0.9600 . ?
C19A H19E 0.9600 . ?
C19A H19F 0.9600 . ?
C20A H20A 0.9800 . ?
C20A C21A 1.52(3) . ?
C20A C22A 1.56(2) . ?
C21A H21D 0.9600 . ?
C21A H21E 0.9600 . ?
C21A H21F 0.9600 . ?
C22A H22D 0.9600 . ?
C22A H22E 0.9600 . ?
C22A H22F 0.9600 . ?
C23A H23A 0.9300 . ?
C24A C25A 1.512(18) . ?
C24A C32A 1.58(2) . ?
C24A C33A 1.51(2) . ?
C25A H25C 0.9700 . ?
C25A H25D 0.9700 . ?
C25A C26A 1.578(19) . ?
C26A H26A 0.9800 . ?
C26A C27A 1.47(3) . ?
C26A C31A 1.49(3) . ?
C27A H27C 0.9700 . ?
C27A H27D 0.9700 . ?
C27A C28A 1.58(2) . ?
C28A H28A 0.9800 . ?
C28A C29A 1.56(4) . ?
C28A C33A 1.52(2) . ?
C29A H29C 0.9700 . ?
C29A H29D 0.9700 . ?
C29A C30A 1.48(4) . ?
C30A H30A 0.9800 . ?
C30A C31A 1.50(2) . ?
C30A C32A 1.57(2) . ?
C31A H31C 0.9700 . ?
C31A H31D 0.9700 . ?
C32A H32C 0.9700 . ?
C32A H32D 0.9700 . ?
C33A H33C 0.9700 . ?
C33A H33D 0.9700 . ?
C38A C39A 1.38(2) . ?
C38A C43A 1.40(2) . ?
C39A H39A 0.9300 . ?
C39A C40A 1.40(2) . ?
C40A H40A 0.9300 . ?
C40A C41A 1.35(2) . ?
C41A H41A 0.9300 . ?
C41A C42A 1.32(2) . ?
C42A H42A 0.9300 . ?
C42A C43A 1.42(2) . ?
C43A H43A 0.9300 . ?

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 Yb1 O1 65.6(5) . 3_666 ?
O1 Yb1 N2 51.6(3) 3_666 3_666 ?
O1 Yb1 N2 115.6(3) . 3_666 ?
O1 Yb1 N3 148.5(5) 3_666 . ?
O1 Yb1 N3 142.2(3) . . ?
O1 Yb1 Se1 108.3(5) 3_666 . ?
O1 Yb1 Se1 91.7(5) . . ?
O1 Yb1 O2 98.9(8) . . ?
O1 Yb1 N2A 115.8(4) . 3_666 ?
O1 Yb1 N2A 53.8(4) 3_666 3_666 ?
N2 Yb1 Se1 94.6(4) 3_666 . ?
N3 Yb1 N2 102.0(3) . 3_666 ?
N3 Yb1 Se1 88.7(5) . . ?
N3 Yb1 N2A 101.9(4) . 3_666 ?
C1 Yb1 O1 73.3(4) . . ?
C1 Yb1 O1 134.5(4) . 3_666 ?
C1 Yb1 N2 169.1(4) . 3_666 ?
C1 Yb1 N3 68.9(4) . . ?
C1 Yb1 Se1 91.3(4) . . ?
C1 Yb1 O2 89.1(5) . . ?
C1 Yb1 N2A 170.8(4) . 3_666 ?
O2 Yb1 O1 79.0(7) . 3_666 ?
O2 Yb1 N2 83.4(5) . 3_666 ?
O2 Yb1 N3 81.2(8) . . ?
O2 Yb1 Se1 169.0(6) . . ?
O2 Yb1 N2A 89.1(6) . 3_666 ?
O2A Yb1 Se1 170.1(19) . . ?
O2A Yb1 N3A 80(2) . . ?
O1A Yb1 Se1 101.5(9) . . ?
O1A Yb1 Se1 98.6(9) 3_666 . ?
O1A Yb1 O2A 91(2) 3_666 . ?
O1A Yb1 O2A 85(2) . . ?
O1A Yb1 O1A 63.9(5) 3_666 . ?
O1A Yb1 N3A 141.3(4) . . ?
O1A Yb1 N3A 150.8(6) 3_666 . ?
O1A Yb1 C1A 134.7(5) 3_666 . ?
N2A Yb1 Se1 88.8(5) 3_666 . ?
N3A Yb1 Se1 90.3(8) . . ?
C1A Yb1 Se1 101.7(6) . . ?
C1A Yb1 O2A 73.3(15) . . ?
C1A Yb1 O1A 72.5(4) . . ?
C1A Yb1 N3A 69.0(4) . . ?
Yb1 O1 Yb1 114.4(5) . 3_666 ?
C10 O1 Yb1 102.7(8) . 3_666 ?
C10 O1 Yb1 139.7(8) . . ?
C8 N1 C1 110.2(10) . . ?
C9 N1 C1 125.4(10) . . ?
C9 N1 C8 124.4(11) . . ?
C10 N2 Yb1 90.9(8) . 3_666 ?
C10 N2 C11 122.0(8) . . ?
C11 N2 Yb1 146.8(5) . 3_666 ?
C23 N3 Yb1 111.9(8) . . ?
C23 N3 C24 118.2(11) . . ?
C24 N3 Yb1 129.2(8) . . ?
N1 C1 Yb1 135.4(9) . . ?
C2 C1 Yb1 119.6(9) . . ?
C2 C1 N1 104.8(10) . . ?
C1 C2 C3 111.8(11) . . ?
C1 C2 C23 117.1(11) . . ?
C3 C2 C23 131.2(11) . . ?
C4 C3 C2 136.0(12) . . ?
C8 C3 C2 105.7(10) . . ?
C8 C3 C4 118.3(11) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 C3 118.8(12) . . ?
C5 C4 H4 120.6 . . ?
C4 C5 H5 119.6 . . ?
C4 C5 C6 120.9(12) . . ?
C6 C5 H5 119.6 . . ?
C5 C6 H6 119.4 . . ?
C7 C6 C5 121.2(13) . . ?
C7 C6 H6 119.4 . . ?
C6 C7 H7 121.0 . . ?
C8 C7 C6 118.0(13) . . ?
C8 C7 H7 121.0 . . ?
N1 C8 C3 107.5(10) . . ?
C7 C8 N1 129.7(12) . . ?
C7 C8 C3 122.8(12) . . ?
N1 C9 H9A 107.3 . . ?
N1 C9 H9B 107.3 . . ?
N1 C9 C10 120.2(12) . . ?
H9A C9 H9B 106.9 . . ?
C10 C9 H9A 107.3 . . ?
C10 C9 H9B 107.3 . . ?
O1 C10 Yb1 51.5(6) . 3_666 ?
O1 C10 C9 121.8(12) . . ?
N2 C10 Yb1 63.3(7) . 3_666 ?
N2 C10 O1 114.7(11) . . ?
N2 C10 C9 123.4(12) . . ?
C9 C10 Yb1 172.5(10) . 3_666 ?
C12 C11 N2 119.1(14) . . ?
C12 C11 C16 122.0(13) . . ?
C16 C11 N2 118.9(14) . . ?
C11 C12 C13 118.9(16) . . ?
C11 C12 C20 123.4(13) . . ?
C13 C12 C20 117.6(15) . . ?
C12 C13 H13 121.5 . . ?
C14 C13 C12 116.9(16) . . ?
C14 C13 H13 121.5 . . ?
C13 C14 H14 118.2 . . ?
C15 C14 C13 123.6(15) . . ?
C15 C14 H14 118.2 . . ?
C14 C15 H15 119.5 . . ?
C14 C15 C16 120.9(18) . . ?
C16 C15 H15 119.5 . . ?
C11 C16 C17 124.6(14) . . ?
C15 C16 C11 117.6(16) . . ?
C15 C16 C17 117.9(16) . . ?
C16 C17 H17 107.5 . . ?
C16 C17 C18 111.4(13) . . ?
C16 C17 C19 111.4(15) . . ?
C18 C17 H17 107.5 . . ?
C18 C17 C19 111.2(19) . . ?
C19 C17 H17 107.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C12 C20 H20 107.3 . . ?
C12 C20 C22 109.2(13) . . ?
C21 C20 C12 113.6(13) . . ?
C21 C20 H20 107.3 . . ?
C21 C20 C22 111.9(16) . . ?
C22 C20 H20 107.3 . . ?
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 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N3 C23 C2 120.3(11) . . ?
N3 C23 H23 119.9 . . ?
C2 C23 H23 119.9 . . ?
N3 C24 C25 107.2(11) . . ?
N3 C24 C32 107.8(12) . . ?
N3 C24 C33 115.0(13) . . ?
C25 C24 C32 106.5(13) . . ?
C33 C24 C25 110.6(14) . . ?
C33 C24 C32 109.4(14) . . ?
C24 C25 H25A 109.7 . . ?
C24 C25 H25B 109.7 . . ?
C24 C25 C26 109.8(11) . . ?
H25A C25 H25B 108.2 . . ?
C26 C25 H25A 109.7 . . ?
C26 C25 H25B 109.7 . . ?
C25 C26 H26 109.8 . . ?
C27 C26 C25 108.2(16) . . ?
C27 C26 H26 109.8 . . ?
C27 C26 C31 109.7(16) . . ?
C31 C26 C25 109.4(16) . . ?
C31 C26 H26 109.8 . . ?
C26 C27 H27A 109.0 . . ?
C26 C27 H27B 109.0 . . ?
C26 C27 C28 113.0(18) . . ?
H27A C27 H27B 107.8 . . ?
C28 C27 H27A 109.0 . . ?
C28 C27 H27B 109.0 . . ?
C27 C28 H28 112.5 . . ?
C29 C28 C27 104(2) . . ?
C29 C28 H28 112.5 . . ?
C33 C28 C27 107.2(15) . . ?
C33 C28 H28 112.5 . . ?
C33 C28 C29 107.4(19) . . ?
C28 C29 H29A 109.1 . . ?
C28 C29 H29B 109.1 . . ?
H29A C29 H29B 107.8 . . ?
C30 C29 C28 112.5(16) . . ?
C30 C29 H29A 109.1 . . ?
C30 C29 H29B 109.1 . . ?
C29 C30 H30 109.2 . . ?
C29 C30 C31 109(2) . . ?
C29 C30 C32 111.6(19) . . ?
C31 C30 H30 109.2 . . ?
C31 C30 C32 108.4(15) . . ?
C32 C30 H30 109.2 . . ?
C26 C31 C30 111.2(18) . . ?
C26 C31 H31A 109.4 . . ?
C26 C31 H31B 109.4 . . ?
C30 C31 H31A 109.4 . . ?
C30 C31 H31B 109.4 . . ?
H31A C31 H31B 108.0 . . ?
C24 C32 H32A 110.2 . . ?
C24 C32 H32B 110.2 . . ?
C30 C32 C24 107.5(16) . . ?
C30 C32 H32A 110.2 . . ?
C30 C32 H32B 110.2 . . ?
H32A C32 H32B 108.5 . . ?
C24 C33 C28 113.9(17) . . ?
C24 C33 H33A 108.8 . . ?
C24 C33 H33B 108.8 . . ?
C28 C33 H33A 108.8 . . ?
C28 C33 H33B 108.8 . . ?
H33A C33 H33B 107.7 . . ?
C38 Se1 Yb1 109.5(6) . . ?
C38A Se1 Yb1 103.3(3) . . ?
C39 C38 Se1 119.3(14) . . ?
C39 C38 C43 117.4(17) . . ?
C43 C38 Se1 123.3(14) . . ?
C38 C39 H39 119.2 . . ?
C38 C39 C40 121.6(19) . . ?
C40 C39 H39 119.2 . . ?
C39 C40 H40 120.0 . . ?
C41 C40 C39 120(2) . . ?
C41 C40 H40 120.0 . . ?
C40 C41 H41 119.8 . . ?
C42 C41 C40 120(2) . . ?
C42 C41 H41 119.8 . . ?
C41 C42 H42 119.2 . . ?
C41 C42 C43 121.5(19) . . ?
C43 C42 H42 119.2 . . ?
C38 C43 C42 119.2(17) . . ?
C38 C43 H43 120.4 . . ?
C42 C43 H43 120.4 . . ?
C34 O2 Yb1 126.0(14) . . ?
C34 O2 C37 100.1(14) . . ?
C37 O2 Yb1 114.2(11) . . ?
O2 C34 H34A 110.6 . . ?
O2 C34 H34B 110.6 . . ?
O2 C34 C35 105.6(16) . . ?
H34A C34 H34B 108.7 . . ?
C35 C34 H34A 110.6 . . ?
C35 C34 H34B 110.6 . . ?
C34 C35 H35A 111.8 . . ?
C34 C35 H35B 111.8 . . ?
C34 C35 C36 99.8(15) . . ?
H35A C35 H35B 109.5 . . ?
C36 C35 H35A 111.8 . . ?
C36 C35 H35B 111.8 . . ?
C35 C36 H36A 110.1 . . ?
C35 C36 H36B 110.1 . . ?
H36A C36 H36B 108.4 . . ?
C37 C36 C35 108.0(15) . . ?
C37 C36 H36A 110.1 . . ?
C37 C36 H36B 110.1 . . ?
O2 C37 C36 101.5(14) . . ?
O2 C37 H37A 111.5 . . ?
O2 C37 H37B 111.5 . . ?
C36 C37 H37A 111.5 . . ?
C36 C37 H37B 111.5 . . ?
H37A C37 H37B 109.3 . . ?
C34A O2A Yb1 120(3) . . ?
C34A O2A C37A 99.8(16) . . ?
C37A O2A Yb1 128(4) . . ?
O2A C34A H34C 110.7 . . ?
O2A C34A H34D 110.7 . . ?
O2A C34A C35A 105.3(18) . . ?
H34C C34A H34D 108.8 . . ?
C35A C34A H34C 110.7 . . ?
C35A C34A H34D 110.7 . . ?
C34A C35A H35C 111.8 . . ?
C34A C35A H35D 111.8 . . ?
C34A C35A C36A 99.6(17) . . ?
H35C C35A H35D 109.6 . . ?
C36A C35A H35C 111.8 . . ?
C36A C35A H35D 111.8 . . ?
C35A C36A H36C 110.1 . . ?
C35A C36A H36D 110.1 . . ?
C35A C36A C37A 108.0(16) . . ?
H36C C36A H36D 108.4 . . ?
C37A C36A H36C 110.1 . . ?
C37A C36A H36D 110.1 . . ?
O2A C37A C36A 101.4(17) . . ?
O2A C37A H37C 111.5 . . ?
O2A C37A H37D 111.5 . . ?
C36A C37A H37C 111.5 . . ?
C36A C37A H37D 111.5 . . ?
H37C C37A H37D 109.3 . . ?
C45 C44 Cl1 120.1(7) . . ?
C45 C44 C49 120.0(6) . . ?
C49 C44 Cl1 119.9(7) . . ?
C44 C45 H45 119.9 . . ?
C46 C45 C44 120.2(6) . . ?
C46 C45 H45 119.9 . . ?
C45 C46 H46 120.1 . . ?
C45 C46 C47 119.9(6) . . ?
C47 C46 H46 120.1 . . ?
C46 C47 H47 120.1 . . ?
C48 C47 C46 119.9(6) . . ?
C48 C47 H47 120.1 . . ?
C47 C48 H48 119.9 . . ?
C47 C48 C49 120.2(6) . . ?
C49 C48 H48 119.9 . . ?
C44 C49 C48 119.8(6) . . ?
C44 C49 H49 120.1 . . ?
C48 C49 H49 120.1 . . ?
C45A C44A Cl1A 120.0(8) . . ?
C45A C44A C49A 120.0(7) . . ?
C49A C44A Cl1A 120.0(8) . . ?
C44A C45A H45A 119.9 . . ?
C46A C45A C44A 120.3(8) . . ?
C46A C45A H45A 119.9 . . ?
C45A C46A H46A 120.1 . . ?
C45A C46A C47A 119.8(8) . . ?
C47A C46A H46A 120.1 . . ?
C46A C47A H47A 120.0 . . ?
C48A C47A C46A 119.9(8) . . ?
C48A C47A H47A 120.0 . . ?
C47A C48A H48A 119.9 . . ?
C47A C48A C49A 120.3(8) . . ?
C49A C48A H48A 119.9 . . ?
C44A C49A C48A 119.7(8) . . ?
C44A C49A H49A 120.1 . . ?
C48A C49A H49A 120.1 . . ?
Yb1 O1A Yb1 116.1(5) 3_666 . ?
C10A O1A Yb1 140.1(9) . . ?
C8A N1A C1A 110.3(11) . . ?
C9A N1A C1A 126.1(11) . . ?
C9A N1A C8A 123.5(11) . . ?
C10A N2A C11A 123.4(9) . . ?
C23A N3A Yb1 112.8(8) . . ?
C23A N3A C24A 115.8(11) . . ?
C24A N3A Yb1 131.3(8) . . ?
N1A C1A Yb1 134.3(9) . . ?
C2A C1A Yb1 118.8(9) . . ?
C2A C1A N1A 104.4(10) . . ?
C1A C2A C3A 112.2(11) . . ?
C1A C2A C23A 117.2(11) . . ?
C3A C2A C23A 130.7(12) . . ?
C4A C3A C2A 135.8(12) . . ?
C8A C3A C2A 105.6(10) . . ?
C8A C3A C4A 118.6(11) . . ?
C3A C4A H4A 120.7 . . ?
C5A C4A C3A 118.6(13) . . ?
C5A C4A H4A 120.7 . . ?
C4A C5A H5A 119.6 . . ?
C4A C5A C6A 120.8(13) . . ?
C6A C5A H5A 119.6 . . ?
C5A C6A H6A 119.3 . . ?
C7A C6A C5A 121.4(13) . . ?
C7A C6A H6A 119.3 . . ?
C6A C7A H7A 121.1 . . ?
C8A C7A C6A 117.8(14) . . ?
C8A C7A H7A 121.1 . . ?
C3A C8A N1A 107.5(11) . . ?
C7A C8A N1A 129.7(13) . . ?
C7A C8A C3A 122.8(12) . . ?
N1A C9A H9AA 106.9 . . ?
N1A C9A H9AB 106.9 . . ?
N1A C9A C10A 121.6(12) . . ?
H9AA C9A H9AB 106.7 . . ?
C10A C9A H9AA 106.9 . . ?
C10A C9A H9AB 106.9 . . ?
O1A C10A C9A 122.5(12) . . ?
N2A C10A O1A 114.4(12) . . ?
N2A C10A C9A 121.6(13) . . ?
C12A C11A N2A 119.1(14) . . ?
C12A C11A C16A 121.3(13) . . ?
C16A C11A N2A 119.6(14) . . ?
C11A C12A C13A 119.4(16) . . ?
C11A C12A C20A 123.3(14) . . ?
C13A C12A C20A 117.4(16) . . ?
C12A C13A H13A 121.5 . . ?
C14A C13A C12A 117.1(17) . . ?
C14A C13A H13A 121.5 . . ?
C13A C14A H14A 118.3 . . ?
C15A C14A C13A 123.3(16) . . ?
C15A C14A H14A 118.3 . . ?
C14A C15A H15A 119.5 . . ?
C14A C15A C16A 121.1(18) . . ?
C16A C15A H15A 119.5 . . ?
C11A C16A C17A 124.8(14) . . ?
C15A C16A C11A 117.9(17) . . ?
C15A C16A C17A 117.3(17) . . ?
C16A C17A H17A 108.2 . . ?
C16A C17A C18A 111.6(14) . . ?
C16A C17A C19A 110.1(16) . . ?
C18A C17A H17A 108.2 . . ?
C18A C17A C19A 110.6(19) . . ?
C19A C17A H17A 108.2 . . ?
C17A C18A H18D 109.5 . . ?
C17A C18A H18E 109.5 . . ?
C17A C18A H18F 109.5 . . ?
H18D C18A H18E 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
C17A C19A H19D 109.5 . . ?
C17A C19A H19E 109.5 . . ?
C17A C19A H19F 109.5 . . ?
H19D C19A H19E 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?
C12A C20A H20A 107.7 . . ?
C12A C20A C22A 108.4(14) . . ?
C21A C20A C12A 113.6(15) . . ?
C21A C20A H20A 107.7 . . ?
C21A C20A C22A 111.6(18) . . ?
C22A C20A H20A 107.7 . . ?
C20A C21A H21D 109.5 . . ?
C20A C21A H21E 109.5 . . ?
C20A C21A H21F 109.5 . . ?
H21D C21A H21E 109.5 . . ?
H21D C21A H21F 109.5 . . ?
H21E C21A H21F 109.5 . . ?
C20A C22A H22D 109.5 . . ?
C20A C22A H22E 109.5 . . ?
C20A C22A H22F 109.5 . . ?
H22D C22A H22E 109.5 . . ?
H22D C22A H22F 109.5 . . ?
H22E C22A H22F 109.5 . . ?
N3A C23A C2A 120.5(11) . . ?
N3A C23A H23A 119.8 . . ?
C2A C23A H23A 119.8 . . ?
N3A C24A C25A 108.7(11) . . ?
N3A C24A C32A 107.1(13) . . ?
N3A C24A C33A 113.9(14) . . ?
C25A C24A C32A 107.2(14) . . ?
C25A C24A C33A 111.0(14) . . ?
C33A C24A C32A 108.6(15) . . ?
C24A C25A H25C 109.7 . . ?
C24A C25A H25D 109.7 . . ?
C24A C25A C26A 109.8(12) . . ?
H25C C25A H25D 108.2 . . ?
C26A C25A H25C 109.7 . . ?
C26A C25A H25D 109.7 . . ?
C25A C26A H26A 110.0 . . ?
C27A C26A C25A 108.1(17) . . ?
C27A C26A H26A 110.0 . . ?
C27A C26A C31A 109.6(17) . . ?
C31A C26A C25A 109.1(16) . . ?
C31A C26A H26A 110.0 . . ?
C26A C27A H27C 108.9 . . ?
C26A C27A H27D 108.9 . . ?
C26A C27A C28A 113.3(18) . . ?
H27C C27A H27D 107.7 . . ?
C28A C27A H27C 108.9 . . ?
C28A C27A H27D 108.9 . . ?
C27A C28A H28A 112.5 . . ?
C29A C28A C27A 105(2) . . ?
C29A C28A H28A 112.5 . . ?
C33A C28A C27A 106.9(15) . . ?
C33A C28A H28A 112.5 . . ?
C33A C28A C29A 108(2) . . ?
C28A C29A H29C 109.1 . . ?
C28A C29A H29D 109.1 . . ?
H29C C29A H29D 107.9 . . ?
C30A C29A C28A 112.4(17) . . ?
C30A C29A H29C 109.1 . . ?
C30A C29A H29D 109.1 . . ?
C29A C30A H30A 109.2 . . ?
C29A C30A C31A 109(2) . . ?
C29A C30A C32A 111(2) . . ?
C31A C30A H30A 109.2 . . ?
C31A C30A C32A 108.6(16) . . ?
C32A C30A H30A 109.2 . . ?
C26A C31A C30A 111.4(19) . . ?
C26A C31A H31C 109.3 . . ?
C26A C31A H31D 109.3 . . ?
C30A C31A H31C 109.3 . . ?
C30A C31A H31D 109.3 . . ?
H31C C31A H31D 108.0 . . ?
C24A C32A H32C 110.2 . . ?
C24A C32A H32D 110.2 . . ?
C30A C32A C24A 107.4(17) . . ?
C30A C32A H32C 110.2 . . ?
C30A C32A H32D 110.2 . . ?
H32C C32A H32D 108.5 . . ?
C24A C33A C28A 113.6(17) . . ?
C24A C33A H33C 108.8 . . ?
C24A C33A H33D 108.8 . . ?
C28A C33A H33C 108.8 . . ?
C28A C33A H33D 108.8 . . ?
H33C C33A H33D 107.7 . . ?
C39A C38A Se1 119.1(13) . . ?
C39A C38A C43A 117.5(17) . . ?
C43A C38A Se1 123.4(14) . . ?
C38A C39A H39A 119.4 . . ?
C38A C39A C40A 121.2(19) . . ?
C40A C39A H39A 119.4 . . ?
C39A C40A H40A 119.9 . . ?
C41A C40A C39A 120(2) . . ?
C41A C40A H40A 119.9 . . ?
C40A C41A H41A 119.8 . . ?
C42A C41A C40A 120(2) . . ?
C42A C41A H41A 119.8 . . ?
C41A C42A H42A 119.4 . . ?
C41A C42A C43A 121.3(18) . . ?
C43A C42A H42A 119.4 . . ?
C38A C43A C42A 119.3(17) . . ?
C38A C43A H43A 120.3 . . ?
C42A C43A H43A 120.3 . . ?

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
Yb1 O1 C10 Yb1 -157(3) . . . 3_666 ?
Yb1 O1 C10 N2 -2(2) 3_666 . . . ?
Yb1 O1 C10 N2 -158.3(17) . . . . ?
Yb1 O1 C10 C9 19(3) . . . . ?
Yb1 O1 C10 C9 176.0(15) 3_666 . . . ?
Yb1 N2 C10 O1 1.3(18) 3_666 . . . ?
Yb1 N2 C10 C9 -176.1(17) 3_666 . . . ?
Yb1 N2 C11 C12 79.4(18) 3_666 . . . ?
Yb1 N2 C11 C16 -100.7(18) 3_666 . . . ?
Yb1 N3 C23 C2 -16.2(19) . . . . ?
Yb1 N3 C24 C25 -16(2) . . . . ?
Yb1 N3 C24 C32 98.2(16) . . . . ?
Yb1 N3 C24 C33 -139.5(15) . . . . ?
Yb1 C1 C2 C3 -176.7(7) . . . . ?
Yb1 C1 C2 C23 3.8(8) . . . . ?
Yb1 O2 C34 C35 -178.8(13) . . . . ?
Yb1 O2 C37 C36 -179.1(15) . . . . ?
Yb1 O2A C34A C35A -162(5) . . . . ?
Yb1 O2A C37A C36A 177(5) . . . . ?
Yb1 O1A C10A Yb1 178(4) . . . 3_666 ?
Yb1 O1A C10A N2A 2(3) 3_666 . . . ?
Yb1 O1A C10A N2A -180(3) . . . . ?
Yb1 O1A C10A C9A 169(3) 3_666 . . . ?
Yb1 O1A C10A C9A -14(6) . . . . ?
Yb1 N2A C10A O1A -2(3) 3_666 . . . ?
Yb1 N2A C10A C9A -168(3) 3_666 . . . ?
Yb1 N2A C11A C12A 70(2) 3_666 . . . ?
Yb1 N2A C11A C16A -110(2) 3_666 . . . ?
Yb1 N3A C23A C2A -6(3) . . . . ?
Yb1 N3A C24A C25A 0(3) . . . . ?
Yb1 N3A C24A C32A 116(2) . . . . ?
Yb1 N3A C24A C33A -124(2) . . . . ?
Yb1 C1A C2A C3A 164.7(11) . . . . ?
Yb1 C1A C2A C23A -15.0(12) . . . . ?
N1 C1 C2 C3 -0.2(3) . . . . ?
N1 C1 C2 C23 -179.7(3) . . . . ?
N1 C9 C10 O1 -26(2) . . . . ?
N1 C9 C10 N2 151.3(16) . . . . ?
N2 C11 C12 C13 -180.0(3) . . . . ?
N2 C11 C12 C20 0.0(5) . . . . ?
N2 C11 C16 C15 180.0(3) . . . . ?
N2 C11 C16 C17 0.0(4) . . . . ?
N3 C24 C25 C26 176.9(15) . . . . ?
N3 C24 C32 C30 -177.8(14) . . . . ?
N3 C24 C33 C28 178.4(16) . . . . ?
C1 N1 C8 C3 0.0(3) . . . . ?
C1 N1 C8 C7 179.8(3) . . . . ?
C1 N1 C9 C10 19.6(13) . . . . ?
C1 C2 C3 C4 179.98(15) . . . . ?
C1 C2 C3 C8 0.2(3) . . . . ?
C1 C2 C23 N3 9.5(17) . . . . ?
C2 C3 C4 C5 -179.9(2) . . . . ?
C2 C3 C8 N1 -0.1(3) . . . . ?
C2 C3 C8 C7 -180.0(3) . . . . ?
C3 C2 C23 N3 -169.9(17) . . . . ?
C3 C4 C5 C6 0.1(3) . . . . ?
C4 C3 C8 N1 -179.97(17) . . . . ?
C4 C3 C8 C7 0.2(3) . . . . ?
C4 C5 C6 C7 -0.1(3) . . . . ?
C5 C6 C7 C8 0.2(4) . . . . ?
C6 C7 C8 N1 180.0(3) . . . . ?
C6 C7 C8 C3 -0.2(4) . . . . ?
C8 N1 C1 Yb1 175.8(9) . . . . ?
C8 N1 C1 C2 0.1(4) . . . . ?
C8 N1 C9 C10 -160.7(13) . . . . ?
C8 C3 C4 C5 -0.1(2) . . . . ?
C9 N1 C1 Yb1 -4.5(10) . . . . ?
C9 N1 C1 C2 179.8(3) . . . . ?
C9 N1 C8 C3 -179.6(3) . . . . ?
C9 N1 C8 C7 0.2(6) . . . . ?
C10 N2 C11 C12 -92.1(17) . . . . ?
C10 N2 C11 C16 87.9(17) . . . . ?
C11 N2 C10 Yb1 175.3(17) . . . 3_666 ?
C11 N2 C10 O1 176.7(16) . . . . ?
C11 N2 C10 C9 -1(3) . . . . ?
C11 C12 C13 C14 0.0(3) . . . . ?
C11 C12 C20 C21 -131.4(14) . . . . ?
C11 C12 C20 C22 102.9(14) . . . . ?
C11 C16 C17 C18 121.2(16) . . . . ?
C11 C16 C17 C19 -113.9(15) . . . . ?
C12 C11 C16 C15 0.0(4) . . . . ?
C12 C11 C16 C17 -180.0(3) . . . . ?
C12 C13 C14 C15 0.0(2) . . . . ?
C13 C12 C20 C21 48.5(14) . . . . ?
C13 C12 C20 C22 -77.1(14) . . . . ?
C13 C14 C15 C16 0.0(3) . . . . ?
C14 C15 C16 C11 0.0(4) . . . . ?
C14 C15 C16 C17 180.0(2) . . . . ?
C15 C16 C17 C18 -58.7(16) . . . . ?
C15 C16 C17 C19 66.1(15) . . . . ?
C16 C11 C12 C13 0.0(4) . . . . ?
C16 C11 C12 C20 180.0(3) . . . . ?
C20 C12 C13 C14 -180.0(2) . . . . ?
C23 N3 C24 C25 174.3(18) . . . . ?
C23 N3 C24 C32 -71(2) . . . . ?
C23 N3 C24 C33 51(2) . . . . ?
C23 C2 C3 C4 -0.6(4) . . . . ?
C23 C2 C3 C8 179.6(3) . . . . ?
C24 N3 C23 C2 155.1(12) . . . . ?
C24 C25 C26 C27 59(2) . . . . ?
C24 C25 C26 C31 -60(2) . . . . ?
C25 C24 C32 C30 -63.1(17) . . . . ?
C25 C24 C33 C28 57(2) . . . . ?
C25 C26 C27 C28 -60(2) . . . . ?
C25 C26 C31 C30 60(2) . . . . ?
C26 C27 C28 C29 -56(2) . . . . ?
C26 C27 C28 C33 57(3) . . . . ?
C27 C26 C31 C30 -59(2) . . . . ?
C27 C28 C29 C30 57(2) . . . . ?
C27 C28 C33 C24 -54(3) . . . . ?
C28 C29 C30 C31 -61(2) . . . . ?
C28 C29 C30 C32 59(2) . . . . ?
C29 C28 C33 C24 58(2) . . . . ?
C29 C30 C31 C26 60(2) . . . . ?
C29 C30 C32 C24 -57(2) . . . . ?
C31 C26 C27 C28 59(2) . . . . ?
C31 C30 C32 C24 63(2) . . . . ?
C32 C24 C25 C26 61.8(18) . . . . ?
C32 C24 C33 C28 -60(2) . . . . ?
C32 C30 C31 C26 -62(3) . . . . ?
C33 C24 C25 C26 -57(2) . . . . ?
C33 C24 C32 C30 56.5(18) . . . . ?
C33 C28 C29 C30 -56(2) . . . . ?
Se1 C38 C39 C40 -180.0(2) . . . . ?
Se1 C38 C43 C42 180.0(3) . . . . ?
Se1 C38A C39A C40A -180.0(2) . . . . ?
Se1 C38A C43A C42A 180.0(3) . . . . ?
C38 C39 C40 C41 0.0(5) . . . . ?
C39 C38 C43 C42 0.0(5) . . . . ?
C39 C40 C41 C42 -0.1(7) . . . . ?
C40 C41 C42 C43 0.1(7) . . . . ?
C41 C42 C43 C38 0.0(7) . . . . ?
C43 C38 C39 C40 0.0(3) . . . . ?
O2 C34 C35 C36 -38(2) . . . . ?
C34 O2 C37 C36 -42(2) . . . . ?
C34 C35 C36 C37 10(3) . . . . ?
C35 C36 C37 O2 19(3) . . . . ?
C37 O2 C34 C35 51(2) . . . . ?
O2A C34A C35A C36A -39(4) . . . . ?
C34A O2A C37A C36A -42(3) . . . . ?
C34A C35A C36A C37A 11(4) . . . . ?
C35A C36A C37A O2A 19(4) . . . . ?
C37A O2A C34A C35A 52(3) . . . . ?
Cl1 C44 C45 C46 -180.0(3) . . . . ?
Cl1 C44 C49 C48 180.0(4) . . . . ?
C44 C45 C46 C47 -0.1(6) . . . . ?
C45 C44 C49 C48 0.0(6) . . . . ?
C45 C46 C47 C48 0.2(8) . . . . ?
C46 C47 C48 C49 -0.2(8) . . . . ?
C47 C48 C49 C44 0.1(8) . . . . ?
C49 C44 C45 C46 0.0(4) . . . . ?
Cl1A C44A C45A C46A 180.0(3) . . . . ?
Cl1A C44A C49A C48A -180.0(4) . . . . ?
C44A C45A C46A C47A 0.0(6) . . . . ?
C45A C44A C49A C48A 0.0(6) . . . . ?
C45A C46A C47A C48A -0.1(8) . . . . ?
C46A C47A C48A C49A 0.1(8) . . . . ?
C47A C48A C49A C44A -0.1(8) . . . . ?
C49A C44A C45A C46A 0.0(4) . . . . ?
N1A C1A C2A C3A -0.1(4) . . . . ?
N1A C1A C2A C23A -179.8(3) . . . . ?
N1A C9A C10A Yb1 54(9) . . . 3_666 ?
N1A C9A C10A O1A 5(4) . . . . ?
N1A C9A C10A N2A 171(2) . . . . ?
N2A C11A C12A C13A -179.9(2) . . . . ?
N2A C11A C12A C20A 0.1(4) . . . . ?
N2A C11A C16A C15A 179.9(2) . . . . ?
N2A C11A C16A C17A -0.1(2) . . . . ?
N3A C24A C25A C26A 177.1(16) . . . . ?
N3A C24A C32A C30A -179.1(15) . . . . ?
N3A C24A C33A C28A -180.0(16) . . . . ?
C1A N1A C8A C3A -0.1(4) . . . . ?
C1A N1A C8A C7A 179.9(3) . . . . ?
C1A N1A C9A C10A -8(2) . . . . ?
C1A C2A C3A C4A -179.9(3) . . . . ?
C1A C2A C3A C8A 0.0(4) . . . . ?
C1A C2A C23A N3A 14(3) . . . . ?
C2A C3A C4A C5A 180.0(3) . . . . ?
C2A C3A C8A N1A 0.0(4) . . . . ?
C2A C3A C8A C7A -180.0(3) . . . . ?
C3A C2A C23A N3A -166(3) . . . . ?
C3A C4A C5A C6A -0.1(2) . . . . ?
C4A C3A C8A N1A 179.9(3) . . . . ?
C4A C3A C8A C7A -0.1(4) . . . . ?
C4A C5A C6A C7A 0.1(3) . . . . ?
C5A C6A C7A C8A -0.1(3) . . . . ?
C6A C7A C8A N1A -180.0(3) . . . . ?
C6A C7A C8A C3A 0.1(4) . . . . ?
C8A N1A C1A Yb1 -161.2(14) . . . . ?
C8A N1A C1A C2A 0.1(4) . . . . ?
C8A N1A C9A C10A 171(2) . . . . ?
C8A C3A C4A C5A 0.1(3) . . . . ?
C9A N1A C1A Yb1 18.7(15) . . . . ?
C9A N1A C1A C2A 179.9(3) . . . . ?
C9A N1A C8A C3A -179.9(3) . . . . ?
C9A N1A C8A C7A 0.1(5) . . . . ?
C10A N2A C11A C12A -100(3) . . . . ?
C10A N2A C11A C16A 80(3) . . . . ?
C11A N2A C10A Yb1 174(2) . . . 3_666 ?
C11A N2A C10A O1A 172(2) . . . . ?
C11A N2A C10A C9A 6(4) . . . . ?
C11A C12A C13A C14A 0.0(3) . . . . ?
C11A C12A C20A C21A -147.3(18) . . . . ?
C11A C12A C20A C22A 88.0(17) . . . . ?
C11A C16A C17A C18A 116(2) . . . . ?
C11A C16A C17A C19A -121(2) . . . . ?
C12A C11A C16A C15A 0.0(2) . . . . ?
C12A C11A C16A C17A 179.9(2) . . . . ?
C12A C13A C14A C15A -0.1(4) . . . . ?
C13A C12A C20A C21A 32.7(19) . . . . ?
C13A C12A C20A C22A -91.9(17) . . . . ?
C13A C14A C15A C16A 0.1(5) . . . . ?
C14A C15A C16A C11A 0.0(3) . . . . ?
C14A C15A C16A C17A -180.0(3) . . . . ?
C15A C16A C17A C18A -64(2) . . . . ?
C15A C16A C17A C19A 59(2) . . . . ?
C16A C11A C12A C13A 0.0(3) . . . . ?
C16A C11A C12A C20A -180.0(2) . . . . ?
C20A C12A C13A C14A -180.0(2) . . . . ?
C23A N3A C24A C25A 179(3) . . . . ?
C23A N3A C24A C32A -66(3) . . . . ?
C23A N3A C24A C33A 54(3) . . . . ?
C23A C2A C3A C4A -0.2(6) . . . . ?
C23A C2A C3A C8A 179.7(3) . . . . ?
C24A N3A C23A C2A 175.4(14) . . . . ?
C24A C25A C26A C27A 59(2) . . . . ?
C24A C25A C26A C31A -60(2) . . . . ?
C25A C24A C32A C30A -62.5(19) . . . . ?
C25A C24A C33A C28A 57(2) . . . . ?
C25A C26A C27A C28A -60(2) . . . . ?
C25A C26A C31A C30A 60(2) . . . . ?
C26A C27A C28A C29A -56(2) . . . . ?
C26A C27A C28A C33A 58(3) . . . . ?
C27A C26A C31A C30A -59(2) . . . . ?
C27A C28A C29A C30A 57(2) . . . . ?
C27A C28A C33A C24A -54(3) . . . . ?
C28A C29A C30A C31A -61(2) . . . . ?
C28A C29A C30A C32A 59(2) . . . . ?
C29A C28A C33A C24A 58(2) . . . . ?
C29A C30A C31A C26A 60(2) . . . . ?
C29A C30A C32A C24A -59(2) . . . . ?
C31A C26A C27A C28A 59(2) . . . . ?
C31A C30A C32A C24A 62(3) . . . . ?
C32A C24A C25A C26A 61.6(19) . . . . ?
C32A C24A C33A C28A -61(2) . . . . ?
C32A C30A C31A C26A -62(3) . . . . ?
C33A C24A C25A C26A -57(2) . . . . ?
C33A C24A C32A C30A 57.5(18) . . . . ?
C33A C28A C29A C30A -56(2) . . . . ?
C38A C39A C40A C41A -0.1(5) . . . . ?
C39A C38A C43A C42A 0.0(5) . . . . ?
C39A C40A C41A C42A 0.1(7) . . . . ?
C40A C41A C42A C43A 0.0(7) . . . . ?
C41A C42A C43A C38A 0.0(7) . . . . ?
C43A C38A C39A C40A 0.1(3) . . . . ?

_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-Yb
_database_code_depnum_ccdc_archive 'CCDC 2258690'
loop_
_audit_author_name
_audit_author_address
'Jianwu Wen'
;Anhui normal university
China
;
_audit_update_record             
;
2026-02-16 deposited with the CCDC.	2026-03-05 downloaded from the CCDC.
;
_audit_creation_date             2026-02-14
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2025/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C90 H116 N14 O2 Yb2'
_chemical_formula_sum            'C90 H116 N14 O2 Yb2'
_chemical_formula_weight         1772.04
_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'
Yb Yb -0.3850 5.5486 '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                   11.1364(10)
_cell_length_b                   14.3255(12)
_cell_length_c                   27.014(2)
_cell_angle_alpha                90
_cell_angle_beta                 100.1613(12)
_cell_angle_gamma                90
_cell_volume                     4242.1(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9982
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.091
_cell_measurement_theta_min      2.340
_shelx_estimated_absorpt_T_max   0.675
_shelx_estimated_absorpt_T_min   0.650
_exptl_absorpt_coefficient_mu    2.246
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4032
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1270 before and 0.0622 after correction.
The Ratio of minimum to maximum transmission is 0.5408.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1820
_exptl_crystal_mounting_method   
;
 Crystals were removed from the crystallisation vial and immediately
 coated with polybutenes oil (CAS: 9003-29-6) on a glass slide.
 A suitable single crystal coated with polybutenes oil as less as possible
 was sealed in capillary tube filled with argon. The capillary tube with
 single crystal was mounted on copper pin with solid paraffin.
;
_exptl_crystal_recrystallization_method 
;
 The crystals were growth by means of evaporation of a mixture
 of n-hexane and toluene at RT.
;
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.19
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0627
_diffrn_reflns_av_unetI/netI     0.0702
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            36886
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.995
_diffrn_reflns_theta_min         1.532
_diffrn_ambient_temperature      298(2)
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 8.3
_diffrn_detector_type            'CCD-LDI-APEX2 area detector'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_target            Mo
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6966
_reflns_number_total             9976
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2016)'
_computing_data_collection       'Bruker SMART APEX II diffractometer'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2025/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.788
_refine_diff_density_min         -0.718
_refine_diff_density_rms         0.114
_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     637
_refine_ls_number_reflns         9976
_refine_ls_number_restraints     727
_refine_ls_R_factor_all          0.0773
_refine_ls_R_factor_gt           0.0457
_refine_ls_restrained_S_all      1.034
_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)+(0.0360P)²+7.7331P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0959
_refine_ls_wR_factor_ref         0.1058
_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
 C33-C30 = C33-C24 = C32-C24 = C25-C24 = C26-C25 = C27-C26 = C28-C27 = C32-C28
 = C31-C26 = C29-C28 = C30-C29 = C31-C30
 1.54 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
N3 \\sim N4 \\sim N5 \\sim C37 \\sim C38 \\sim C39 \\sim N6 \\sim N7 \\sim C1
\\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8 \\sim C9 \\sim
C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim C16 \\sim C17 \\sim
C18 \\sim C19 \\sim C20 \\sim C21 \\sim C22 \\sim C23 \\sim C34 \\sim C35 \\sim
C36 \\sim C40 \\sim C41 \\sim C42 \\sim C43 \\sim C24 \\sim C25 \\sim C26 \\sim
C27 \\sim C28 \\sim C29 \\sim C30 \\sim C31 \\sim C32 \\sim C33 \\sim C37 \\sim
C38 \\sim C39 \\sim C44 \\sim C45 \\sim C24A \\sim C25A \\sim C26A \\sim C27A
\\sim C28A \\sim C29A \\sim C30A \\sim C31A \\sim C32A \\sim C33A: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
N5 \\sim C37 \\sim C38 \\sim C39 \\sim N6 \\sim N7 \\sim C1 \\sim C2 \\sim C3
\\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8 \\sim C9 \\sim C10 \\sim C11 \\sim
C12 \\sim C13 \\sim C14 \\sim C15 \\sim C16 \\sim C17 \\sim C18 \\sim C19 \\sim
C20 \\sim C21 \\sim C22 \\sim C23 \\sim C34 \\sim C35 \\sim C36 \\sim C40 \\sim
C41 \\sim C42 \\sim C43 \\sim C44 \\sim C45 \\sim C37A \\sim C38A \\sim C39A:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C43 \\sim C44 \\sim C45 \\sim C44A \\sim C45A: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
4. Same fragment restrains
{N3, C24A, C25A, C26A, C27A, C28A, C29A, C30A, C31A, C32A, C33A} sigma for 1-2:
0.01, 1-3: 0.01
as in
{N3, C24, C25, C26, C27, C28, C29, C30, C31, C32, C33}
{N5, C37A, C38A, C39A} sigma for 1-2: 0.01, 1-3: 0.01
as in
{N5, C37, C38, C39}
{C43, C44A, C45A} sigma for 1-2: 0.01, 1-3: 0.01
as in
{C43, C44, C45}
5. Others
 Sof(C24A)=Sof(C25A)=Sof(H25C)=Sof(H25D)=Sof(C26A)=Sof(H26A)=Sof(C27A)=
 Sof(H27C)=Sof(H27D)=Sof(C28A)=Sof(H28A)=Sof(C29A)=Sof(H29C)=Sof(H29D)=
 Sof(C30A)=Sof(H30A)=Sof(C31A)=Sof(H31C)=Sof(H31D)=Sof(C32A)=Sof(H32C)=
 Sof(H32D)=Sof(C33A)=Sof(H33C)=Sof(H33D)=1-FVAR(1)
 Sof(C24)=Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(C26)=Sof(H26)=Sof(C27)=Sof(H27A)=
 Sof(H27B)=Sof(C28)=Sof(H28)=Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(C30)=Sof(H30)=
 Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(C33)=Sof(H33A)=
 Sof(H33B)=FVAR(1)
 Sof(H43A)=Sof(C44A)=Sof(H44D)=Sof(H44E)=Sof(H44F)=Sof(C45A)=Sof(H45D)=
 Sof(H45E)=Sof(H45F)=1-FVAR(2)
 Sof(H43)=Sof(C44)=Sof(H44A)=Sof(H44B)=Sof(H44C)=Sof(C45)=Sof(H45A)=Sof(H45B)=
 Sof(H45C)=FVAR(2)
 Sof(C37A)=Sof(H37A)=Sof(C38A)=Sof(H38D)=Sof(H38E)=Sof(H38F)=Sof(C39A)=
 Sof(H39D)=Sof(H39E)=Sof(H39F)=1-FVAR(3)
 Sof(C37)=Sof(H37)=Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(H38C)=Sof(C39)=Sof(H39A)=
 Sof(H39B)=Sof(H39C)=FVAR(3)
6.a Ternary CH refined with riding coordinates:
 C26(H26), C28(H28), C30(H30), C37(H37), C17(H17), C20(H20), C43(H43),
 C43(H43A), C37A(H37A), C26A(H26A), C28A(H28A), C30A(H30A)
6.b Secondary CH2 refined with riding coordinates:
 C25(H25A,H25B), C27(H27A,H27B), C29(H29A,H29B), C31(H31A,H31B), C32(H32A,
 H32B), C33(H33A,H33B), C25A(H25C,H25D), C27A(H27C,H27D), C29A(H29C,H29D),
 C31A(H31C,H31D), C32A(H32C,H32D), C33A(H33C,H33D)
6.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C13(H13), C14(H14), C15(H15),
 C23(H23), C34(H34), C35(H35), C36(H36), C40(H40), C41(H41), C42(H42)
6.d Idealised Me refined as rotating group:
 C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C18(H18A,H18B,H18C), C19(H19A,H19B,
 H19C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C44(H44A,H44B,H44C), C45(H45A,
 H45B,H45C), C38A(H38D,H38E,H38F), C39A(H39D,H39E,H39F), C44A(H44D,H44E,H44F),
 C45A(H45D,H45E,H45F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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
Yb1 Yb 0.38967(2) 0.52409(2) 0.43894(2) 0.03008(7) Uani 1 1 d . . . . .
O1 O 0.4609(3) 0.5655(3) 0.51870(12) 0.0385(8) Uani 1 1 d . . . . .
N1 N 0.2910(4) 0.7167(3) 0.49771(16) 0.0366(10) Uani 1 1 d . . . . .
N2 N 0.5233(4) 0.6067(3) 0.59874(15) 0.0356(10) Uani 1 1 d . . . . .
N3 N 0.2314(4) 0.5876(3) 0.35807(16) 0.0439(11) Uani 1 1 d D U . . .
C24 C 0.1957(7) 0.5504(6) 0.3058(2) 0.0592(19) Uani 0.580(5) 1 d D U P A 1
C25 C 0.2498(12) 0.6082(8) 0.2670(3) 0.077(2) Uani 0.580(5) 1 d D U P A 1
H25A H 0.219512 0.671746 0.266931 0.092 Uiso 0.580(5) 1 calc R U P A 1
H25B H 0.337827 0.610194 0.276758 0.092 Uiso 0.580(5) 1 calc R U P A 1
C26 C 0.2166(11) 0.5673(9) 0.2138(4) 0.093(3) Uani 0.580(5) 1 d D U P A 1
H26 H 0.249284 0.605753 0.189283 0.112 Uiso 0.580(5) 1 calc R U P A 1
C27 C 0.0789(11) 0.5582(9) 0.2001(4) 0.092(3) Uani 0.580(5) 1 d D U P A 1
H27A H 0.058518 0.529461 0.167143 0.110 Uiso 0.580(5) 1 calc R U P A 1
H27B H 0.042931 0.620010 0.197923 0.110 Uiso 0.580(5) 1 calc R U P A 1
C28 C 0.0227(12) 0.4998(8) 0.2380(3) 0.088(2) Uani 0.580(5) 1 d D U P A 1
H28 H -0.066113 0.496675 0.227923 0.106 Uiso 0.580(5) 1 calc R U P A 1
C29 C 0.0789(11) 0.4018(9) 0.2375(5) 0.098(3) Uani 0.580(5) 1 d D U P A 1
H29A H 0.045704 0.361450 0.260541 0.118 Uiso 0.580(5) 1 calc R U P A 1
H29B H 0.058004 0.375324 0.203983 0.118 Uiso 0.580(5) 1 calc R U P A 1
C30 C 0.2171(11) 0.4065(9) 0.2527(4) 0.095(3) Uani 0.580(5) 1 d D U P A 1
H30 H 0.252538 0.343818 0.253007 0.114 Uiso 0.580(5) 1 calc R U P A 1
C31 C 0.2661(13) 0.4682(8) 0.2151(4) 0.098(3) Uani 0.580(5) 1 d D U P A 1
H31A H 0.244583 0.440998 0.181811 0.117 Uiso 0.580(5) 1 calc R U P A 1
H31B H 0.354364 0.470209 0.223602 0.117 Uiso 0.580(5) 1 calc R U P A 1
C32 C 0.0567(8) 0.5443(10) 0.2904(3) 0.075(2) Uani 0.580(5) 1 d D U P A 1
H32A H 0.021635 0.606325 0.289908 0.090 Uiso 0.580(5) 1 calc R U P A 1
H32B H 0.023360 0.507074 0.314736 0.090 Uiso 0.580(5) 1 calc R U P A 1
C33 C 0.2496(12) 0.4516(7) 0.3051(3) 0.078(2) Uani 0.580(5) 1 d D U P A 1
H33A H 0.218669 0.412952 0.329487 0.094 Uiso 0.580(5) 1 calc R U P A 1
H33B H 0.337650 0.454918 0.314749 0.094 Uiso 0.580(5) 1 calc R U P A 1
N4 N 0.5108(4) 0.6474(3) 0.40880(17) 0.0411(11) Uani 1 1 d . U . . .
N5 N 0.5311(5) 0.7969(4) 0.39162(19) 0.0566(13) Uani 1 1 d D U . . .
C37 C 0.5356(11) 0.9012(6) 0.3953(4) 0.077(2) Uani 0.847(12) 1 d D U P B 1
H37 H 0.612443 0.924359 0.387028 0.092 Uiso 0.847(12) 1 calc R U P B 1
C38 C 0.4262(12) 0.9376(7) 0.3561(4) 0.105(4) Uani 0.847(12) 1 d D U P B 1
H38A H 0.431580 0.913155 0.323528 0.158 Uiso 0.847(12) 1 calc R U P B 1
H38B H 0.428328 1.004603 0.355138 0.158 Uiso 0.847(12) 1 calc R U P B 1
H38C H 0.351076 0.917631 0.365578 0.158 Uiso 0.847(12) 1 calc R U P B 1
C39 C 0.5218(10) 0.9337(7) 0.4451(4) 0.094(3) Uani 0.847(12) 1 d D U P B 1
H39A H 0.442947 0.915966 0.451607 0.141 Uiso 0.847(12) 1 calc R U P B 1
H39B H 0.529438 1.000455 0.446560 0.141 Uiso 0.847(12) 1 calc R U P B 1
H39C H 0.583991 0.906143 0.469926 0.141 Uiso 0.847(12) 1 calc R U P B 1
N6 N 0.2199(4) 0.4429(3) 0.46202(18) 0.0472(11) Uani 1 1 d . U . . .
N7 N 0.1105(4) 0.3688(4) 0.5101(2) 0.0580(13) Uani 1 1 d . U . . .
C1 C 0.2792(4) 0.6594(4) 0.45624(19) 0.0355(12) Uani 1 1 d . U . . .
C2 C 0.2143(5) 0.7099(4) 0.4158(2) 0.0400(12) Uani 1 1 d . U . . .
C3 C 0.1876(5) 0.8018(4) 0.4326(2) 0.0444(13) Uani 1 1 d . U . . .
C4 C 0.1303(6) 0.8828(5) 0.4111(3) 0.0626(17) Uani 1 1 d . U . . .
H4 H 0.099480 0.884738 0.376836 0.075 Uiso 1 1 calc R U . . .
C5 C 0.1198(7) 0.9582(5) 0.4401(3) 0.075(2) Uani 1 1 d . U . . .
H5 H 0.082049 1.011654 0.425249 0.090 Uiso 1 1 calc R U . . .
C6 C 0.1637(7) 0.9578(5) 0.4910(3) 0.075(2) Uani 1 1 d . U . . .
H6 H 0.152477 1.010057 0.510032 0.090 Uiso 1 1 calc R U . . .
C7 C 0.2246(6) 0.8803(4) 0.5144(3) 0.0611(17) Uani 1 1 d . U . . .
H7 H 0.256774 0.880391 0.548613 0.073 Uiso 1 1 calc R U . . .
C8 C 0.2350(5) 0.8033(4) 0.4847(2) 0.0439(13) Uani 1 1 d . U . . .
C9 C 0.3617(5) 0.6987(4) 0.54576(19) 0.0427(13) Uani 1 1 d . U . . .
H9 H 0.351548 0.737369 0.572373 0.051 Uiso 1 1 calc R U . . .
C10 C 0.4440(5) 0.6273(3) 0.55483(18) 0.0321(11) Uani 1 1 d . U . . .
C11 C 0.5244(5) 0.6715(4) 0.63823(19) 0.0391(12) Uani 1 1 d . U . . .
C12 C 0.6153(6) 0.7420(4) 0.6462(2) 0.0467(13) Uani 1 1 d . U . . .
C13 C 0.6171(6) 0.8049(4) 0.6861(2) 0.0583(16) Uani 1 1 d . U . . .
H13 H 0.677293 0.850590 0.691668 0.070 Uiso 1 1 calc R U . . .
C14 C 0.5327(7) 0.8003(5) 0.7167(2) 0.0649(18) Uani 1 1 d . U . . .
H14 H 0.535362 0.842795 0.742908 0.078 Uiso 1 1 calc R U . . .
C15 C 0.4445(7) 0.7339(5) 0.7091(2) 0.0598(16) Uani 1 1 d . U . . .
H15 H 0.387545 0.731607 0.730444 0.072 Uiso 1 1 calc R U . . .
C16 C 0.4367(5) 0.6685(4) 0.6701(2) 0.0464(13) Uani 1 1 d . U . . .
C17 C 0.3344(6) 0.5980(5) 0.6633(2) 0.0556(15) Uani 1 1 d . U . . .
H17 H 0.344102 0.557972 0.634869 0.067 Uiso 1 1 calc R U . . .
C18 C 0.2093(6) 0.6439(6) 0.6508(3) 0.080(2) Uani 1 1 d . U . . .
H18A H 0.196835 0.683145 0.678280 0.119 Uiso 1 1 calc R U . . .
H18B H 0.147407 0.596508 0.645451 0.119 Uiso 1 1 calc R U . . .
H18C H 0.204865 0.680857 0.620937 0.119 Uiso 1 1 calc R U . . .
C19 C 0.3377(7) 0.5353(5) 0.7093(3) 0.072(2) Uani 1 1 d . U . . .
H19A H 0.416032 0.505563 0.717234 0.108 Uiso 1 1 calc R U . . .
H19B H 0.275284 0.488521 0.702079 0.108 Uiso 1 1 calc R U . . .
H19C H 0.323893 0.572229 0.737366 0.108 Uiso 1 1 calc R U . . .
C20 C 0.7088(6) 0.7497(5) 0.6113(2) 0.0587(16) Uani 1 1 d . U . . .
H20 H 0.719220 0.686746 0.598463 0.070 Uiso 1 1 calc R U . . .
C21 C 0.6622(8) 0.8104(7) 0.5662(3) 0.092(3) Uani 1 1 d . U . . .
H21A H 0.587978 0.784363 0.547915 0.138 Uiso 1 1 calc R U . . .
H21B H 0.722246 0.813034 0.544714 0.138 Uiso 1 1 calc R U . . .
H21C H 0.646831 0.872170 0.577279 0.138 Uiso 1 1 calc R U . . .
C22 C 0.8350(7) 0.7831(6) 0.6364(3) 0.086(2) Uani 1 1 d . U . . .
H22A H 0.830765 0.847533 0.645635 0.129 Uiso 1 1 calc R U . . .
H22B H 0.890985 0.776351 0.613331 0.129 Uiso 1 1 calc R U . . .
H22C H 0.862784 0.746389 0.665909 0.129 Uiso 1 1 calc R U . . .
C23 C 0.1927(5) 0.6702(4) 0.3672(2) 0.0462(13) Uani 1 1 d . U . . .
H23 H 0.149029 0.704454 0.340795 0.055 Uiso 1 1 calc R U . . .
C34 C 0.5047(5) 0.7348(4) 0.4249(2) 0.0457(13) Uani 1 1 d . U . . .
H34 H 0.484346 0.750722 0.455779 0.055 Uiso 1 1 calc R U . . .
C35 C 0.5417(6) 0.6562(5) 0.3621(2) 0.0538(15) Uani 1 1 d . U . . .
H35 H 0.552945 0.606951 0.340960 0.065 Uiso 1 1 calc R U . . .
C36 C 0.5533(6) 0.7472(5) 0.3517(2) 0.0640(17) Uani 1 1 d . U . . .
H36 H 0.573114 0.771554 0.322298 0.077 Uiso 1 1 calc R U . . .
C40 C 0.2217(5) 0.3987(5) 0.5047(2) 0.0556(15) Uani 1 1 d . U . . .
H40 H 0.291961 0.389067 0.528410 0.067 Uiso 1 1 calc R U . . .
C41 C 0.1013(6) 0.4417(6) 0.4395(3) 0.0674(18) Uani 1 1 d . U . . .
H41 H 0.070992 0.467645 0.408203 0.081 Uiso 1 1 calc R U . . .
C42 C 0.0343(6) 0.3979(6) 0.4684(3) 0.0707(18) Uani 1 1 d . U . . .
H42 H -0.049676 0.389033 0.461302 0.085 Uiso 1 1 calc R U . . .
C43 C 0.0791(7) 0.3108(6) 0.5515(3) 0.079(2) Uani 1 1 d D U . . .
H43 H -0.009762 0.314723 0.548519 0.095 Uiso 0.44(6) 1 calc R U P C 1
H43A H -0.009148 0.299802 0.545679 0.095 Uiso 0.56(6) 1 calc R U P C 2
C44 C 0.107(4) 0.2102(12) 0.5390(16) 0.100(6) Uani 0.44(6) 1 d D U P C 1
H44A H 0.082959 0.200156 0.503429 0.150 Uiso 0.44(6) 1 calc R U P C 1
H44B H 0.061638 0.168588 0.556765 0.150 Uiso 0.44(6) 1 calc R U P C 1
H44C H 0.192300 0.198440 0.548775 0.150 Uiso 0.44(6) 1 calc R U P C 1
C45 C 0.131(3) 0.339(3) 0.6043(7) 0.088(6) Uani 0.44(6) 1 d D U P C 1
H45A H 0.217726 0.331160 0.610178 0.132 Uiso 0.44(6) 1 calc R U P C 1
H45B H 0.096206 0.300760 0.627345 0.132 Uiso 0.44(6) 1 calc R U P C 1
H45C H 0.111511 0.403326 0.609203 0.132 Uiso 0.44(6) 1 calc R U P C 1
C37A C 0.491(3) 0.8970(10) 0.3876(15) 0.077(4) Uani 0.153(12) 1 d D U P B 2
H37A H 0.417565 0.905277 0.402412 0.092 Uiso 0.153(12) 1 calc R U P B 2
C38A C 0.598(5) 0.9548(15) 0.4173(18) 0.086(7) Uani 0.153(12) 1 d D U P B 2
H38D H 0.593684 0.953570 0.452507 0.129 Uiso 0.153(12) 1 calc R U P B 2
H38E H 0.592643 1.018153 0.405586 0.129 Uiso 0.153(12) 1 calc R U P B 2
H38F H 0.674320 0.928337 0.412350 0.129 Uiso 0.153(12) 1 calc R U P B 2
C39A C 0.469(5) 0.929(2) 0.3355(15) 0.089(7) Uani 0.153(12) 1 d D U P B 2
H39D H 0.528077 0.901972 0.318013 0.134 Uiso 0.153(12) 1 calc R U P B 2
H39E H 0.474742 0.995779 0.334741 0.134 Uiso 0.153(12) 1 calc R U P B 2
H39F H 0.388401 0.910181 0.319533 0.134 Uiso 0.153(12) 1 calc R U P B 2
C24A C 0.1954(9) 0.5526(7) 0.3055(3) 0.062(2) Uani 0.420(5) 1 d D U P A 2
C25A C 0.1373(15) 0.6268(8) 0.2674(4) 0.074(3) Uani 0.420(5) 1 d D U P A 2
H25C H 0.063515 0.650287 0.277464 0.089 Uiso 0.420(5) 1 calc R U P A 2
H25D H 0.193381 0.678658 0.267708 0.089 Uiso 0.420(5) 1 calc R U P A 2
C26A C 0.1060(14) 0.5871(11) 0.2138(4) 0.088(3) Uani 0.420(5) 1 d D U P A 2
H26A H 0.067108 0.634396 0.190033 0.105 Uiso 0.420(5) 1 calc R U P A 2
C27A C 0.0232(13) 0.5030(11) 0.2151(5) 0.092(3) Uani 0.420(5) 1 d D U P A 2
H27C H 0.004486 0.476173 0.181687 0.110 Uiso 0.420(5) 1 calc R U P A 2
H27D H -0.052844 0.523682 0.224294 0.110 Uiso 0.420(5) 1 calc R U P A 2
C28A C 0.0797(14) 0.4270(10) 0.2523(5) 0.094(3) Uani 0.420(5) 1 d D U P A 2
H28A H 0.023295 0.374298 0.251765 0.113 Uiso 0.420(5) 1 calc R U P A 2
C29A C 0.1983(14) 0.3951(10) 0.2357(5) 0.098(3) Uani 0.420(5) 1 d D U P A 2
H29C H 0.237543 0.347721 0.258702 0.118 Uiso 0.420(5) 1 calc R U P A 2
H29D H 0.179373 0.367632 0.202418 0.118 Uiso 0.420(5) 1 calc R U P A 2
C30A C 0.2846(14) 0.4767(11) 0.2349(4) 0.092(3) Uani 0.420(5) 1 d D U P A 2
H30A H 0.360133 0.455831 0.224378 0.110 Uiso 0.420(5) 1 calc R U P A 2
C31A C 0.2202(15) 0.5489(11) 0.1981(5) 0.095(3) Uani 0.420(5) 1 d D U P A 2
H31C H 0.275832 0.600010 0.195557 0.113 Uiso 0.420(5) 1 calc R U P A 2
H31D H 0.198751 0.520591 0.165148 0.113 Uiso 0.420(5) 1 calc R U P A 2
C32A C 0.1089(14) 0.4690(10) 0.3052(4) 0.079(2) Uani 0.420(5) 1 d D U P A 2
H32C H 0.146751 0.422140 0.328833 0.095 Uiso 0.420(5) 1 calc R U P A 2
H32D H 0.034020 0.489233 0.315669 0.095 Uiso 0.420(5) 1 calc R U P A 2
C33A C 0.3129(10) 0.5218(12) 0.2874(4) 0.075(3) Uani 0.420(5) 1 d D U P A 2
H33C H 0.365250 0.575551 0.286276 0.090 Uiso 0.420(5) 1 calc R U P A 2
H33D H 0.356405 0.477358 0.311130 0.090 Uiso 0.420(5) 1 calc R U P A 2
C44A C 0.146(3) 0.2169(13) 0.5561(13) 0.100(6) Uani 0.56(6) 1 d D U P C 2
H44D H 0.122475 0.181821 0.525681 0.150 Uiso 0.56(6) 1 calc R U P C 2
H44E H 0.125529 0.182541 0.583921 0.150 Uiso 0.56(6) 1 calc R U P C 2
H44F H 0.232624 0.227667 0.561601 0.150 Uiso 0.56(6) 1 calc R U P C 2
C45A C 0.115(3) 0.370(2) 0.5981(7) 0.087(5) Uani 0.56(6) 1 d D U P C 2
H45D H 0.202093 0.371405 0.607350 0.131 Uiso 0.56(6) 1 calc R U P C 2
H45E H 0.080234 0.343993 0.625157 0.131 Uiso 0.56(6) 1 calc R U P C 2
H45F H 0.084832 0.432462 0.591386 0.131 Uiso 0.56(6) 1 calc R U P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Yb1 Yb1 3.8127(5) 3_666 ?
Yb1 O1 2.241(3) . ?
Yb1 O1 2.248(3) 3_666 ?
Yb1 N2 2.415(4) 3_666 ?
Yb1 N3 2.711(4) . ?
Yb1 N4 2.447(5) . ?
Yb1 N6 2.394(5) . ?
Yb1 C1 2.385(5) . ?
Yb1 C10 2.838(5) 3_666 ?
O1 C10 1.355(5) . ?
N1 C1 1.377(6) . ?
N1 C8 1.405(6) . ?
N1 C9 1.418(6) . ?
N2 C10 1.380(6) . ?
N2 C11 1.412(6) . ?
N3 C24 1.495(7) . ?
N3 C23 1.298(7) . ?
N3 C24A 1.493(8) . ?
C24 C25 1.539(8) . ?
C24 C32 1.533(8) . ?
C24 C33 1.539(8) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C26 1.535(8) . ?
C26 H26 0.9800 . ?
C26 C27 1.518(9) . ?
C26 C31 1.521(9) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C28 1.539(9) . ?
C28 H28 0.9800 . ?
C28 C29 1.539(9) . ?
C28 C32 1.536(8) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.523(9) . ?
C30 H30 0.9800 . ?
C30 C31 1.519(9) . ?
C30 C33 1.540(8) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
N4 C34 1.331(7) . ?
N4 C35 1.370(7) . ?
N5 C37 1.499(9) . ?
N5 C34 1.334(7) . ?
N5 C36 1.350(8) . ?
N5 C37A 1.501(13) . ?
C37 H37 0.9800 . ?
C37 C38 1.556(14) . ?
C37 C39 1.456(14) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
N6 C40 1.312(7) . ?
N6 C41 1.354(7) . ?
N7 C40 1.343(7) . ?
N7 C42 1.349(8) . ?
N7 C43 1.484(9) . ?
C1 C2 1.401(7) . ?
C2 C3 1.440(8) . ?
C2 C23 1.411(7) . ?
C3 C4 1.401(8) . ?
C3 C8 1.412(8) . ?
C4 H4 0.9300 . ?
C4 C5 1.350(9) . ?
C5 H5 0.9300 . ?
C5 C6 1.375(10) . ?
C6 H6 0.9300 . ?
C6 C7 1.394(9) . ?
C7 H7 0.9300 . ?
C7 C8 1.381(8) . ?
C9 H9 0.9300 . ?
C9 C10 1.366(7) . ?
C11 C12 1.419(8) . ?
C11 C16 1.411(8) . ?
C12 C13 1.401(8) . ?
C12 C20 1.527(8) . ?
C13 H13 0.9300 . ?
C13 C14 1.360(9) . ?
C14 H14 0.9300 . ?
C14 C15 1.357(9) . ?
C15 H15 0.9300 . ?
C15 C16 1.401(8) . ?
C16 C17 1.509(8) . ?
C17 H17 0.9800 . ?
C17 C18 1.523(9) . ?
C17 C19 1.528(9) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20 0.9800 . ?
C20 C21 1.513(10) . ?
C20 C22 1.526(9) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23 0.9300 . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
C35 C36 1.344(9) . ?
C36 H36 0.9300 . ?
C40 H40 0.9300 . ?
C41 H41 0.9300 . ?
C41 C42 1.329(9) . ?
C42 H42 0.9300 . ?
C43 H43 0.9800 . ?
C43 H43A 0.9800 . ?
C43 C44 1.524(13) . ?
C43 C45 1.497(13) . ?
C43 C44A 1.533(13) . ?
C43 C45A 1.513(13) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C37A H37A 0.9800 . ?
C37A C38A 1.554(17) . ?
C37A C39A 1.457(18) . ?
C38A H38D 0.9600 . ?
C38A H38E 0.9600 . ?
C38A H38F 0.9600 . ?
C39A H39D 0.9600 . ?
C39A H39E 0.9600 . ?
C39A H39F 0.9600 . ?
C24A C25A 1.540(10) . ?
C24A C32A 1.536(10) . ?
C24A C33A 1.540(10) . ?
C25A H25C 0.9700 . ?
C25A H25D 0.9700 . ?
C25A C26A 1.537(10) . ?
C26A H26A 0.9800 . ?
C26A C27A 1.522(12) . ?
C26A C31A 1.512(12) . ?
C27A H27C 0.9700 . ?
C27A H27D 0.9700 . ?
C27A C28A 1.539(12) . ?
C28A H28A 0.9800 . ?
C28A C29A 1.538(12) . ?
C28A C32A 1.532(11) . ?
C29A H29C 0.9700 . ?
C29A H29D 0.9700 . ?
C29A C30A 1.516(12) . ?
C30A H30A 0.9800 . ?
C30A C31A 1.523(12) . ?
C30A C33A 1.540(10) . ?
C31A H31C 0.9700 . ?
C31A H31D 0.9700 . ?
C32A H32C 0.9700 . ?
C32A H32D 0.9700 . ?
C33A H33C 0.9700 . ?
C33A H33D 0.9700 . ?
C44A H44D 0.9600 . ?
C44A H44E 0.9600 . ?
C44A H44F 0.9600 . ?
C45A H45D 0.9600 . ?
C45A H45E 0.9600 . ?
C45A H45F 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Yb1 Yb1 31.80(8) 3_666 3_666 ?
O1 Yb1 Yb1 31.92(8) . 3_666 ?
O1 Yb1 O1 63.72(14) . 3_666 ?
O1 Yb1 N2 120.70(13) . 3_666 ?
O1 Yb1 N2 57.01(12) 3_666 3_666 ?
O1 Yb1 N3 156.84(13) 3_666 . ?
O1 Yb1 N3 139.07(13) . . ?
O1 Yb1 N4 100.34(14) 3_666 . ?
O1 Yb1 N4 90.37(14) . . ?
O1 Yb1 N6 92.30(15) . . ?
O1 Yb1 N6 97.91(15) 3_666 . ?
O1 Yb1 C1 136.49(15) 3_666 . ?
O1 Yb1 C1 72.76(15) . . ?
O1 Yb1 C10 27.95(12) 3_666 3_666 ?
O1 Yb1 C10 91.66(13) . 3_666 ?
N2 Yb1 Yb1 88.80(9) 3_666 3_666 ?
N2 Yb1 N3 99.95(14) 3_666 . ?
N2 Yb1 N4 97.70(15) 3_666 . ?
N2 Yb1 C10 29.06(13) 3_666 3_666 ?
N3 Yb1 Yb1 170.48(10) . 3_666 ?
N3 Yb1 C10 128.98(14) . 3_666 ?
N4 Yb1 Yb1 96.29(10) . 3_666 ?
N4 Yb1 N3 78.91(14) . . ?
N4 Yb1 C10 100.31(15) . 3_666 ?
N6 Yb1 Yb1 96.01(12) . 3_666 ?
N6 Yb1 N2 97.29(16) . 3_666 ?
N6 Yb1 N3 86.68(15) . . ?
N6 Yb1 N4 160.77(16) . . ?
N6 Yb1 C10 98.65(15) . 3_666 ?
C1 Yb1 Yb1 104.69(12) . 3_666 ?
C1 Yb1 N2 166.38(15) . 3_666 ?
C1 Yb1 N3 66.47(16) . . ?
C1 Yb1 N4 79.18(17) . . ?
C1 Yb1 N6 83.43(17) . . ?
C1 Yb1 C10 164.38(15) . 3_666 ?
C10 Yb1 Yb1 59.74(10) 3_666 3_666 ?
Yb1 O1 Yb1 116.27(14) . 3_666 ?
C10 O1 Yb1 142.7(3) . . ?
C10 O1 Yb1 101.0(3) . 3_666 ?
C1 N1 C8 110.4(4) . . ?
C1 N1 C9 126.5(4) . . ?
C8 N1 C9 122.7(4) . . ?
C10 N2 Yb1 92.7(3) . 3_666 ?
C10 N2 C11 115.3(4) . . ?
C11 N2 Yb1 151.3(3) . 3_666 ?
C24 N3 Yb1 131.9(4) . . ?
C23 N3 Yb1 110.1(3) . . ?
C23 N3 C24 117.6(5) . . ?
C23 N3 C24A 116.5(6) . . ?
C24A N3 Yb1 132.9(5) . . ?
N3 C24 C25 112.3(6) . . ?
N3 C24 C32 111.4(6) . . ?
N3 C24 C33 107.5(6) . . ?
C32 C24 C25 110.1(8) . . ?
C32 C24 C33 108.8(8) . . ?
C33 C24 C25 106.6(8) . . ?
C24 C25 H25A 109.2 . . ?
C24 C25 H25B 109.2 . . ?
H25A C25 H25B 107.9 . . ?
C26 C25 C24 111.9(8) . . ?
C26 C25 H25A 109.2 . . ?
C26 C25 H25B 109.2 . . ?
C25 C26 H26 111.3 . . ?
C27 C26 C25 109.1(9) . . ?
C27 C26 H26 111.3 . . ?
C27 C26 C31 105.7(11) . . ?
C31 C26 C25 108.0(9) . . ?
C31 C26 H26 111.3 . . ?
C26 C27 H27A 108.9 . . ?
C26 C27 H27B 108.9 . . ?
C26 C27 C28 113.3(11) . . ?
H27A C27 H27B 107.7 . . ?
C28 C27 H27A 108.9 . . ?
C28 C27 H27B 108.9 . . ?
C27 C28 H28 110.4 . . ?
C29 C28 C27 106.0(11) . . ?
C29 C28 H28 110.4 . . ?
C32 C28 C27 109.0(9) . . ?
C32 C28 H28 110.4 . . ?
C32 C28 C29 110.7(9) . . ?
C28 C29 H29A 109.6 . . ?
C28 C29 H29B 109.6 . . ?
H29A C29 H29B 108.1 . . ?
C30 C29 C28 110.5(11) . . ?
C30 C29 H29A 109.6 . . ?
C30 C29 H29B 109.6 . . ?
C29 C30 H30 110.4 . . ?
C29 C30 C33 109.3(10) . . ?
C31 C30 C29 108.0(11) . . ?
C31 C30 H30 110.4 . . ?
C31 C30 C33 108.4(10) . . ?
C33 C30 H30 110.4 . . ?
C26 C31 H31A 109.0 . . ?
C26 C31 H31B 109.0 . . ?
C30 C31 C26 112.8(12) . . ?
C30 C31 H31A 109.0 . . ?
C30 C31 H31B 109.0 . . ?
H31A C31 H31B 107.8 . . ?
C24 C32 C28 110.3(8) . . ?
C24 C32 H32A 109.6 . . ?
C24 C32 H32B 109.6 . . ?
C28 C32 H32A 109.6 . . ?
C28 C32 H32B 109.6 . . ?
H32A C32 H32B 108.1 . . ?
C24 C33 C30 111.7(8) . . ?
C24 C33 H33A 109.3 . . ?
C24 C33 H33B 109.3 . . ?
C30 C33 H33A 109.3 . . ?
C30 C33 H33B 109.3 . . ?
H33A C33 H33B 107.9 . . ?
C34 N4 Yb1 120.5(4) . . ?
C34 N4 C35 104.5(5) . . ?
C35 N4 Yb1 128.0(4) . . ?
C34 N5 C37 128.9(7) . . ?
C34 N5 C36 106.2(5) . . ?
C34 N5 C37A 126.0(18) . . ?
C36 N5 C37 124.8(7) . . ?
C36 N5 C37A 122.7(16) . . ?
N5 C37 H37 110.0 . . ?
N5 C37 C38 106.0(8) . . ?
C38 C37 H37 110.0 . . ?
C39 C37 N5 111.9(9) . . ?
C39 C37 H37 110.0 . . ?
C39 C37 C38 108.9(10) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C40 N6 Yb1 124.9(4) . . ?
C40 N6 C41 104.6(5) . . ?
C41 N6 Yb1 129.9(4) . . ?
C40 N7 C42 105.5(5) . . ?
C40 N7 C43 127.2(6) . . ?
C42 N7 C43 127.2(6) . . ?
N1 C1 Yb1 131.7(3) . . ?
N1 C1 C2 106.8(5) . . ?
C2 C1 Yb1 118.7(4) . . ?
C1 C2 C3 109.4(5) . . ?
C1 C2 C23 119.8(5) . . ?
C23 C2 C3 130.7(5) . . ?
C4 C3 C2 136.9(6) . . ?
C4 C3 C8 117.6(6) . . ?
C8 C3 C2 105.5(5) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 C3 120.2(7) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 H5 119.2 . . ?
C4 C5 C6 121.6(6) . . ?
C6 C5 H5 119.2 . . ?
C5 C6 H6 119.4 . . ?
C5 C6 C7 121.1(7) . . ?
C7 C6 H6 119.4 . . ?
C6 C7 H7 121.5 . . ?
C8 C7 C6 117.1(6) . . ?
C8 C7 H7 121.5 . . ?
N1 C8 C3 107.9(5) . . ?
C7 C8 N1 129.7(6) . . ?
C7 C8 C3 122.5(5) . . ?
N1 C9 H9 118.4 . . ?
C10 C9 N1 123.2(5) . . ?
C10 C9 H9 118.4 . . ?
O1 C10 Yb1 51.0(2) . 3_666 ?
O1 C10 N2 109.2(4) . . ?
O1 C10 C9 122.3(4) . . ?
N2 C10 Yb1 58.2(2) . 3_666 ?
C9 C10 Yb1 173.2(4) . 3_666 ?
C9 C10 N2 128.5(4) . . ?
N2 C11 C12 119.6(5) . . ?
C16 C11 N2 121.7(5) . . ?
C16 C11 C12 118.7(5) . . ?
C11 C12 C20 120.2(5) . . ?
C13 C12 C11 119.2(6) . . ?
C13 C12 C20 120.6(6) . . ?
C12 C13 H13 119.4 . . ?
C14 C13 C12 121.3(6) . . ?
C14 C13 H13 119.4 . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 120.1(6) . . ?
C15 C14 H14 120.0 . . ?
C14 C15 H15 119.0 . . ?
C14 C15 C16 122.0(6) . . ?
C16 C15 H15 119.0 . . ?
C11 C16 C17 122.3(5) . . ?
C15 C16 C11 118.8(6) . . ?
C15 C16 C17 118.9(6) . . ?
C16 C17 H17 107.6 . . ?
C16 C17 C18 112.3(6) . . ?
C16 C17 C19 112.7(5) . . ?
C18 C17 H17 107.6 . . ?
C18 C17 C19 108.8(6) . . ?
C19 C17 H17 107.6 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C12 C20 H20 106.8 . . ?
C21 C20 C12 111.4(6) . . ?
C21 C20 H20 106.8 . . ?
C21 C20 C22 109.6(6) . . ?
C22 C20 C12 115.1(6) . . ?
C22 C20 H20 106.8 . . ?
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 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N3 C23 C2 122.5(5) . . ?
N3 C23 H23 118.8 . . ?
C2 C23 H23 118.8 . . ?
N4 C34 N5 112.1(5) . . ?
N4 C34 H34 123.9 . . ?
N5 C34 H34 123.9 . . ?
N4 C35 H35 125.4 . . ?
C36 C35 N4 109.3(6) . . ?
C36 C35 H35 125.4 . . ?
N5 C36 H36 126.1 . . ?
C35 C36 N5 107.9(6) . . ?
C35 C36 H36 126.1 . . ?
N6 C40 N7 112.2(5) . . ?
N6 C40 H40 123.9 . . ?
N7 C40 H40 123.9 . . ?
N6 C41 H41 124.9 . . ?
C42 C41 N6 110.2(6) . . ?
C42 C41 H41 124.9 . . ?
N7 C42 H42 126.2 . . ?
C41 C42 N7 107.5(6) . . ?
C41 C42 H42 126.2 . . ?
N7 C43 H43 106.0 . . ?
N7 C43 H43A 109.4 . . ?
N7 C43 C44 106.2(15) . . ?
N7 C43 C45 117.7(17) . . ?
N7 C43 C44A 112.1(12) . . ?
N7 C43 C45A 104.5(14) . . ?
C44 C43 H43 106.0 . . ?
C45 C43 H43 106.0 . . ?
C45 C43 C44 114.1(11) . . ?
C44A C43 H43A 109.4 . . ?
C45A C43 H43A 109.4 . . ?
C45A C43 C44A 111.8(10) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
N5 C37A H37A 110.1 . . ?
N5 C37A C38A 106.3(12) . . ?
C38A C37A H37A 110.1 . . ?
C39A C37A N5 111.6(14) . . ?
C39A C37A H37A 110.1 . . ?
C39A C37A C38A 108.5(14) . . ?
C37A C38A H38D 109.5 . . ?
C37A C38A H38E 109.5 . . ?
C37A C38A H38F 109.5 . . ?
H38D C38A H38E 109.5 . . ?
H38D C38A H38F 109.5 . . ?
H38E C38A H38F 109.5 . . ?
C37A C39A H39D 109.5 . . ?
C37A C39A H39E 109.5 . . ?
C37A C39A H39F 109.5 . . ?
H39D C39A H39E 109.5 . . ?
H39D C39A H39F 109.5 . . ?
H39E C39A H39F 109.5 . . ?
N3 C24A C25A 114.5(7) . . ?
N3 C24A C32A 109.3(7) . . ?
N3 C24A C33A 107.3(7) . . ?
C25A C24A C33A 105.4(9) . . ?
C32A C24A C25A 110.2(9) . . ?
C32A C24A C33A 110.0(9) . . ?
C24A C25A H25C 109.2 . . ?
C24A C25A H25D 109.2 . . ?
H25C C25A H25D 107.9 . . ?
C26A C25A C24A 111.9(9) . . ?
C26A C25A H25C 109.2 . . ?
C26A C25A H25D 109.2 . . ?
C25A C26A H26A 111.3 . . ?
C27A C26A C25A 108.0(10) . . ?
C27A C26A H26A 111.3 . . ?
C31A C26A C25A 109.6(11) . . ?
C31A C26A H26A 111.3 . . ?
C31A C26A C27A 105.2(12) . . ?
C26A C27A H27C 108.9 . . ?
C26A C27A H27D 108.9 . . ?
C26A C27A C28A 113.4(12) . . ?
H27C C27A H27D 107.7 . . ?
C28A C27A H27C 108.9 . . ?
C28A C27A H27D 108.9 . . ?
C27A C28A H28A 110.3 . . ?
C29A C28A C27A 107.0(12) . . ?
C29A C28A H28A 110.3 . . ?
C32A C28A C27A 109.0(10) . . ?
C32A C28A H28A 110.3 . . ?
C32A C28A C29A 109.7(10) . . ?
C28A C29A H29C 109.5 . . ?
C28A C29A H29D 109.5 . . ?
H29C C29A H29D 108.1 . . ?
C30A C29A C28A 110.8(12) . . ?
C30A C29A H29C 109.5 . . ?
C30A C29A H29D 109.5 . . ?
C29A C30A H30A 110.4 . . ?
C29A C30A C31A 107.8(12) . . ?
C29A C30A C33A 109.7(11) . . ?
C31A C30A H30A 110.4 . . ?
C31A C30A C33A 108.1(11) . . ?
C33A C30A H30A 110.4 . . ?
C26A C31A C30A 112.8(13) . . ?
C26A C31A H31C 109.0 . . ?
C26A C31A H31D 109.0 . . ?
C30A C31A H31C 109.0 . . ?
C30A C31A H31D 109.0 . . ?
H31C C31A H31D 107.8 . . ?
C24A C32A H32C 109.7 . . ?
C24A C32A H32D 109.7 . . ?
C28A C32A C24A 109.9(8) . . ?
C28A C32A H32C 109.7 . . ?
C28A C32A H32D 109.7 . . ?
H32C C32A H32D 108.2 . . ?
C24A C33A H33C 109.3 . . ?
C24A C33A H33D 109.3 . . ?
C30A C33A C24A 111.5(9) . . ?
C30A C33A H33C 109.3 . . ?
C30A C33A H33D 109.3 . . ?
H33C C33A H33D 108.0 . . ?
C43 C44A H44D 109.5 . . ?
C43 C44A H44E 109.5 . . ?
C43 C44A H44F 109.5 . . ?
H44D C44A H44E 109.5 . . ?
H44D C44A H44F 109.5 . . ?
H44E C44A H44F 109.5 . . ?
C43 C45A H45D 109.5 . . ?
C43 C45A H45E 109.5 . . ?
C43 C45A H45F 109.5 . . ?
H45D C45A H45E 109.5 . . ?
H45D C45A H45F 109.5 . . ?
H45E C45A H45F 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
Yb1 O1 C10 Yb1 176.7(6) . . . 3_666 ?
Yb1 O1 C10 N2 176.7(4) . . . . ?
Yb1 O1 C10 N2 0.0(4) 3_666 . . . ?
Yb1 O1 C10 C9 178.2(4) 3_666 . . . ?
Yb1 O1 C10 C9 -5.0(9) . . . . ?
Yb1 N2 C10 O1 0.0(4) 3_666 . . . ?
Yb1 N2 C10 C9 -178.1(5) 3_666 . . . ?
Yb1 N2 C11 C12 69.6(9) 3_666 . . . ?
Yb1 N2 C11 C16 -110.8(8) 3_666 . . . ?
Yb1 N3 C24 C25 -106.8(8) . . . . ?
Yb1 N3 C24 C32 129.2(7) . . . . ?
Yb1 N3 C24 C33 10.2(10) . . . . ?
Yb1 N3 C23 C2 -10.9(7) . . . . ?
Yb1 N3 C24A C25A -159.6(8) . . . . ?
Yb1 N3 C24A C32A 76.3(11) . . . . ?
Yb1 N3 C24A C33A -43.0(11) . . . . ?
Yb1 N4 C34 N5 -153.5(4) . . . . ?
Yb1 N4 C35 C36 150.1(4) . . . . ?
Yb1 N6 C40 N7 172.7(4) . . . . ?
Yb1 N6 C41 C42 -171.3(5) . . . . ?
Yb1 C1 C2 C3 -162.0(4) . . . . ?
Yb1 C1 C2 C23 14.0(7) . . . . ?
N1 C1 C2 C3 1.2(6) . . . . ?
N1 C1 C2 C23 177.2(5) . . . . ?
N1 C9 C10 O1 -2.7(8) . . . . ?
N1 C9 C10 N2 175.2(5) . . . . ?
N2 C11 C12 C13 -178.8(5) . . . . ?
N2 C11 C12 C20 1.9(8) . . . . ?
N2 C11 C16 C15 178.8(5) . . . . ?
N2 C11 C16 C17 -1.7(8) . . . . ?
N3 C24 C25 C26 177.8(8) . . . . ?
N3 C24 C32 C28 -176.2(8) . . . . ?
N3 C24 C33 C30 179.6(9) . . . . ?
N3 C24A C25A C26A 178.2(10) . . . . ?
N3 C24A C32A C28A -175.2(10) . . . . ?
N3 C24A C33A C30A 175.3(10) . . . . ?
C24 N3 C23 C2 176.0(6) . . . . ?
C24 C25 C26 C27 55.1(14) . . . . ?
C24 C25 C26 C31 -59.4(13) . . . . ?
C25 C24 C32 C28 58.5(12) . . . . ?
C25 C24 C33 C30 -59.8(12) . . . . ?
C25 C26 C27 C28 -55.8(14) . . . . ?
C25 C26 C31 C30 57.7(13) . . . . ?
C26 C27 C28 C29 -61.4(11) . . . . ?
C26 C27 C28 C32 57.7(13) . . . . ?
C27 C26 C31 C30 -59.0(11) . . . . ?
C27 C28 C29 C30 60.0(11) . . . . ?
C27 C28 C32 C24 -57.8(13) . . . . ?
C28 C29 C30 C31 -60.5(11) . . . . ?
C28 C29 C30 C33 57.3(13) . . . . ?
C29 C28 C32 C24 58.3(14) . . . . ?
C29 C30 C31 C26 60.7(11) . . . . ?
C29 C30 C33 C24 -58.7(14) . . . . ?
C31 C26 C27 C28 60.1(11) . . . . ?
C31 C30 C33 C24 58.8(14) . . . . ?
C32 C24 C25 C26 -57.4(12) . . . . ?
C32 C24 C33 C30 58.8(12) . . . . ?
C32 C28 C29 C30 -58.0(13) . . . . ?
C33 C24 C25 C26 60.4(11) . . . . ?
C33 C24 C32 C28 -57.9(11) . . . . ?
C33 C30 C31 C26 -57.6(13) . . . . ?
N4 C35 C36 N5 0.5(8) . . . . ?
C37 N5 C34 N4 -179.5(7) . . . . ?
C37 N5 C36 C35 179.5(7) . . . . ?
N6 C41 C42 N7 -1.0(9) . . . . ?
C1 N1 C8 C3 -1.2(6) . . . . ?
C1 N1 C8 C7 179.5(6) . . . . ?
C1 N1 C9 C10 11.0(9) . . . . ?
C1 C2 C3 C4 178.2(7) . . . . ?
C1 C2 C3 C8 -1.9(6) . . . . ?
C1 C2 C23 N3 -0.4(9) . . . . ?
C2 C3 C4 C5 178.7(7) . . . . ?
C2 C3 C8 N1 1.9(6) . . . . ?
C2 C3 C8 C7 -178.7(6) . . . . ?
C3 C2 C23 N3 174.6(6) . . . . ?
C3 C4 C5 C6 -0.4(12) . . . . ?
C4 C3 C8 N1 -178.2(5) . . . . ?
C4 C3 C8 C7 1.2(9) . . . . ?
C4 C5 C6 C7 2.2(13) . . . . ?
C5 C6 C7 C8 -2.2(12) . . . . ?
C6 C7 C8 N1 179.7(6) . . . . ?
C6 C7 C8 C3 0.5(10) . . . . ?
C8 N1 C1 Yb1 160.1(4) . . . . ?
C8 N1 C1 C2 0.0(6) . . . . ?
C8 N1 C9 C10 -160.6(5) . . . . ?
C8 C3 C4 C5 -1.2(10) . . . . ?
C9 N1 C1 Yb1 -12.4(8) . . . . ?
C9 N1 C1 C2 -172.5(5) . . . . ?
C9 N1 C8 C3 171.6(5) . . . . ?
C9 N1 C8 C7 -7.7(10) . . . . ?
C10 N2 C11 C12 -97.2(6) . . . . ?
C10 N2 C11 C16 82.4(6) . . . . ?
C11 N2 C10 Yb1 173.7(5) . . . 3_666 ?
C11 N2 C10 O1 173.7(4) . . . . ?
C11 N2 C10 C9 -4.4(8) . . . . ?
C11 C12 C13 C14 -0.9(10) . . . . ?
C11 C12 C20 C21 87.8(7) . . . . ?
C11 C12 C20 C22 -146.7(6) . . . . ?
C11 C16 C17 C18 -116.9(6) . . . . ?
C11 C16 C17 C19 119.7(6) . . . . ?
C12 C11 C16 C15 -1.6(8) . . . . ?
C12 C11 C16 C17 177.9(5) . . . . ?
C12 C13 C14 C15 0.2(11) . . . . ?
C13 C12 C20 C21 -91.5(7) . . . . ?
C13 C12 C20 C22 34.0(9) . . . . ?
C13 C14 C15 C16 -0.1(11) . . . . ?
C14 C15 C16 C11 0.9(10) . . . . ?
C14 C15 C16 C17 -178.7(6) . . . . ?
C15 C16 C17 C18 62.6(8) . . . . ?
C15 C16 C17 C19 -60.8(8) . . . . ?
C16 C11 C12 C13 1.6(8) . . . . ?
C16 C11 C12 C20 -177.7(5) . . . . ?
C20 C12 C13 C14 178.4(6) . . . . ?
C23 N3 C24 C25 64.5(9) . . . . ?
C23 N3 C24 C32 -59.5(9) . . . . ?
C23 N3 C24 C33 -178.6(8) . . . . ?
C23 N3 C24A C25A 10.8(11) . . . . ?
C23 N3 C24A C32A -113.3(10) . . . . ?
C23 N3 C24A C33A 127.4(9) . . . . ?
C23 C2 C3 C4 2.8(12) . . . . ?
C23 C2 C3 C8 -177.3(6) . . . . ?
C34 N4 C35 C36 0.1(7) . . . . ?
C34 N5 C37 C38 -111.1(10) . . . . ?
C34 N5 C37 C39 7.5(13) . . . . ?
C34 N5 C36 C35 -1.0(8) . . . . ?
C34 N5 C37A C38A 96(2) . . . . ?
C34 N5 C37A C39A -146(2) . . . . ?
C35 N4 C34 N5 -0.7(7) . . . . ?
C36 N5 C37 C38 68.3(12) . . . . ?
C36 N5 C37 C39 -173.1(8) . . . . ?
C36 N5 C34 N4 1.1(7) . . . . ?
C36 N5 C37A C38A -113(3) . . . . ?
C36 N5 C37A C39A 6(3) . . . . ?
C40 N6 C41 C42 0.3(9) . . . . ?
C40 N7 C42 C41 1.3(8) . . . . ?
C40 N7 C43 C44 -81(2) . . . . ?
C40 N7 C43 C45 48.1(19) . . . . ?
C40 N7 C43 C44A -58(2) . . . . ?
C40 N7 C43 C45A 62.8(15) . . . . ?
C41 N6 C40 N7 0.5(8) . . . . ?
C42 N7 C40 N6 -1.1(8) . . . . ?
C42 N7 C43 C44 94(2) . . . . ?
C42 N7 C43 C45 -136.2(18) . . . . ?
C42 N7 C43 C44A 117.2(18) . . . . ?
C42 N7 C43 C45A -121.5(14) . . . . ?
C43 N7 C40 N6 175.3(7) . . . . ?
C43 N7 C42 C41 -175.1(7) . . . . ?
C37A N5 C34 N4 156.2(15) . . . . ?
C37A N5 C36 C35 -157.2(16) . . . . ?
C24A N3 C23 C2 176.5(6) . . . . ?
C24A C25A C26A C27A 56.1(15) . . . . ?
C24A C25A C26A C31A -58.0(15) . . . . ?
C25A C24A C32A C28A 58.2(13) . . . . ?
C25A C24A C33A C30A -62.3(13) . . . . ?
C25A C26A C27A C28A -57.1(15) . . . . ?
C25A C26A C31A C30A 55.2(15) . . . . ?
C26A C27A C28A C29A -59.7(13) . . . . ?
C26A C27A C28A C32A 58.9(15) . . . . ?
C27A C26A C31A C30A -60.6(12) . . . . ?
C27A C28A C29A C30A 58.1(12) . . . . ?
C27A C28A C32A C24A -57.6(15) . . . . ?
C28A C29A C30A C31A -59.6(12) . . . . ?
C28A C29A C30A C33A 58.0(15) . . . . ?
C29A C28A C32A C24A 59.2(15) . . . . ?
C29A C30A C31A C26A 62.2(13) . . . . ?
C29A C30A C33A C24A -56.5(16) . . . . ?
C31A C26A C27A C28A 59.9(13) . . . . ?
C31A C30A C33A C24A 60.8(15) . . . . ?
C32A C24A C25A C26A -58.2(13) . . . . ?
C32A C24A C33A C30A 56.5(13) . . . . ?
C32A C28A C29A C30A -60.0(14) . . . . ?
C33A C24A C25A C26A 60.5(12) . . . . ?
C33A C24A C32A C28A -57.6(13) . . . . ?
C33A C30A C31A C26A -56.4(15) . . . . ?

_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_2c-Lu
_database_code_depnum_ccdc_archive 'CCDC 2258680'
loop_
_audit_author_name
_audit_author_address
'Jianwu Wen'
;Anhui normal university
China
;
_audit_update_record             
;
2026-02-16 deposited with the CCDC.	2026-03-05 downloaded from the CCDC.
;
_audit_creation_date             2026-02-14
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2025/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C110 H130 Lu2 N6 O4 P2 Si2, C7 H8'
_chemical_formula_sum            'C117 H138 Lu2 N6 O4 P2 Si2'
_chemical_formula_weight         2160.39
_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'
Lu Lu -0.4720 5.8584 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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                   13.270(2)
_cell_length_b                   14.812(3)
_cell_length_c                   15.684(3)
_cell_angle_alpha                107.330(2)
_cell_angle_beta                 104.832(2)
_cell_angle_gamma                102.616(2)
_cell_volume                     2695.7(8)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    5604
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      21.636
_cell_measurement_theta_min      2.349
_shelx_estimated_absorpt_T_max   0.711
_shelx_estimated_absorpt_T_min   0.688
_exptl_absorpt_coefficient_mu    1.926
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.4318
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1324 before and 0.0624 after correction.
The Ratio of minimum to maximum transmission is 0.5795.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1114
_exptl_crystal_mounting_method   
;
 Crystals were removed from the crystallisation vial and immediately
 coated with polybutenes oil (CAS: 9003-29-6) on a glass slide.
 A suitable single crystal coated with polybutenes oil as less as possible
 was sealed in capillary tube filled with argon. The capillary tube with
 single crystal was mounted on copper pin with solid paraffin.
;
_exptl_crystal_recrystallization_method 
;
 The crystals were growth by means of evaporation of a mixture
 of n-hexane and toluene at RT.
;
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.19
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0778
_diffrn_reflns_av_unetI/netI     0.1017
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            24865
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        24.779
_diffrn_reflns_theta_max         24.779
_diffrn_reflns_theta_min         1.449
_diffrn_ambient_temperature      298(2)
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 8.3
_diffrn_detector_type            'CCD-LDI-APEX2 area detector'
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_target            Mo
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6404
_reflns_number_total             9191
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2016)'
_computing_data_collection       'Bruker SMART APEX II diffractometer'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2025/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.075
_refine_diff_density_min         -1.129
_refine_diff_density_rms         0.122
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     887
_refine_ls_number_reflns         9191
_refine_ls_number_restraints     1177
_refine_ls_R_factor_all          0.0980
_refine_ls_R_factor_gt           0.0571
_refine_ls_restrained_S_all      0.976
_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)+(0.0581P)²+6.5092P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1248
_refine_ls_wR_factor_ref         0.1433
_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
 C61-C60 = C60-C59 = C59-C58 = C58-C57 = C57-C56 = C61-C56
 1.395 with sigma of 0.01
 C62-C56
 1.51 with sigma of 0.01
 C62-C61 \\sim C62-C57
 with sigma of 0.01
 C56-C58 \\sim C57-C59 \\sim C58-C60 \\sim C59-C61 \\sim C60-C56 \\sim C61-C57
 with sigma of 0.01
3. Restrained planarity
 C56, C57, C58, C59, C60, C61, C62
 with sigma of 0.01
 C59A, C56A, C57A, C61A, C62A, C58A, C60A
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
P1 \\sim Si1 \\sim O1 \\sim O2 \\sim N1 \\sim N2 \\sim N3 \\sim C1 \\sim C2
\\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8 \\sim C9 \\sim C10 \\sim
C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim C16 \\sim C17 \\sim C18 \\sim
C19 \\sim C38 \\sim C39 \\sim C40 \\sim C41 \\sim C42 \\sim C43 \\sim C44 \\sim
C45 \\sim C46 \\sim C47 \\sim C48 \\sim C49 \\sim C50 \\sim C51 \\sim C52 \\sim
C53 \\sim C54 \\sim C55 \\sim C38A \\sim C39A \\sim C40A \\sim C41A \\sim C42A
\\sim C43A \\sim C44A \\sim C45A \\sim C46A \\sim C47A \\sim C48A \\sim C49A
\\sim C50A \\sim C51A \\sim C52A \\sim C53A \\sim C54A \\sim C55A: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C17 \\sim C20 \\sim C21 \\sim C22 \\sim C23 \\sim C24 \\sim C25 \\sim C26 \\sim
C27 \\sim C28 \\sim C29 \\sim C30 \\sim C31 \\sim C32 \\sim C33 \\sim C34 \\sim
C35 \\sim C36 \\sim C37 \\sim C18 \\sim C19 \\sim C18A \\sim C19A: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C56 \\sim C57 \\sim C58 \\sim C59 \\sim C60 \\sim C61 \\sim C62 \\sim C56A
\\sim C57A \\sim C58A \\sim C59A \\sim C60A \\sim C61A \\sim C62A: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
5. Same fragment restrains
{P1, C38A, C39A, C40A, C41A, C42A, C43A, C44A, C45A, C46A, C47A, C48A, C49A,
C50A, C51A, C52A, C53A, C54A, C55A} sigma for 1-2: 0.01, 1-3: 0.04
as in
{P1, C38, C39, C40, C41, C42, C43, C44, C45, C46, C47, C48, C49, C50, C51, C52,
C53, C54, C55}
{C17, C18A, C19A} sigma for 1-2: 0.01, 1-3: 0.01
as in
{C17, C18, C19}
{C56A, C57A, C58A, C59A, C60A, C61A, C62A} sigma for 1-2: 0.01, 1-3: 0.01
as in
{C56, C57, C58, C59, C60, C61, C62}
6. Others
 Sof(C38A)=Sof(C39A)=Sof(H39A)=Sof(C40A)=Sof(H40A)=Sof(C41A)=Sof(H41A)=
 Sof(C42A)=Sof(H42A)=Sof(C43A)=Sof(H43A)=Sof(C44A)=Sof(C45A)=Sof(H45A)=
 Sof(C46A)=Sof(H46A)=Sof(C47A)=Sof(H47A)=Sof(C48A)=Sof(H48A)=Sof(C49A)=
 Sof(H49A)=Sof(C50A)=Sof(C51A)=Sof(H51A)=Sof(C52A)=Sof(H52A)=Sof(C53A)=
 Sof(H53A)=Sof(C54A)=Sof(H54A)=Sof(C55A)=Sof(H55A)=1-FVAR(1)
 Sof(C38)=Sof(C39)=Sof(H39)=Sof(C40)=Sof(H40)=Sof(C41)=Sof(H41)=Sof(C42)=
 Sof(H42)=Sof(C43)=Sof(H43)=Sof(C44)=Sof(C45)=Sof(H45)=Sof(C46)=Sof(H46)=
 Sof(C47)=Sof(H47)=Sof(C48)=Sof(H48)=Sof(C49)=Sof(H49)=Sof(C50)=Sof(C51)=
 Sof(H51)=Sof(C52)=Sof(H52)=Sof(C53)=Sof(H53)=Sof(C54)=Sof(H54)=Sof(C55)=
 Sof(H55)=FVAR(1)
 Sof(H17A)=Sof(C18A)=Sof(H18D)=Sof(H18E)=Sof(H18F)=Sof(C19A)=Sof(H19D)=
 Sof(H19E)=Sof(H19F)=1-FVAR(2)
 Sof(H17)=Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(H18C)=Sof(C19)=Sof(H19A)=Sof(H19B)=
 Sof(H19C)=FVAR(2)
 Sof(C56A)=Sof(C57A)=Sof(H57A)=Sof(C58A)=Sof(H58A)=Sof(C59A)=Sof(H59A)=
 Sof(C60A)=Sof(H60A)=Sof(C61A)=Sof(H61A)=Sof(C62A)=Sof(H62D)=Sof(H62E)=
 Sof(H62F)=0.5*(1-FVAR(4))
 Sof(C56)=Sof(C57)=Sof(H57)=Sof(C58)=Sof(H58)=Sof(C59)=Sof(H59)=Sof(C60)=
 Sof(H60)=Sof(C61)=Sof(H61)=Sof(C62)=Sof(H62A)=Sof(H62B)=Sof(H62C)=0.5*FVAR(4)
7.a Riding coordinates:
 C62A(H62D,H62E,H62F)
7.b Ternary CH refined with riding coordinates:
 C17(H17), C17(H17A), C20(H20), C26(H26), C28(H28), C32(H32)
7.c Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C25(H25A,H25B), C27(H27A,H27B), C29(H29A,H29B), C30(H30A,H30B),
 C31(H31A,H31B), C33(H33A,H33B), C34(H34A,H34B)
7.d Aromatic/amide H refined with riding coordinates:
 C39(H39), C40(H40), C41(H41), C42(H42), C43(H43), C45(H45), C46(H46),
 C47(H47), C48(H48), C49(H49), C51(H51), C52(H52), C53(H53), C54(H54), C55(H55),
  C4(H4), C5(H5), C6(H6), C7(H7), C13(H13), C14(H14), C15(H15), C23(H23),
 C57(H57), C58(H58), C59(H59), C60(H60), C61(H61), C57A(H57A), C58A(H58A),
 C59A(H59A), C60A(H60A), C61A(H61A), C39A(H39A), C40A(H40A), C41A(H41A),
 C42A(H42A), C43A(H43A), C45A(H45A), C46A(H46A), C47A(H47A), C48A(H48A),
 C49A(H49A), C51A(H51A), C52A(H52A), C53A(H53A), C54A(H54A), C55A(H55A)
7.e Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C21(H21A,H21B,H21C), C22(H22A,H22B,
 H22C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C37(H37A,H37B,H37C), C62(H62A,
 H62B,H62C), C18A(H18D,H18E,H18F), C19A(H19D,H19E,H19F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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
Lu1 Lu 0.71341(3) 0.70849(3) 0.67431(3) 0.04136(14) Uani 1 1 d . . . . .
P1 P 0.6965(2) 0.68780(18) 0.89897(17) 0.0568(6) Uani 1 1 d D U . . .
C38 C 0.6022(18) 0.739(3) 0.9459(14) 0.067(3) Uani 0.427(12) 1 d D U P A 1
C39 C 0.624(2) 0.794(2) 1.0391(15) 0.073(4) Uani 0.427(12) 1 d D U P A 1
H39 H 0.692262 0.807033 1.083723 0.088 Uiso 0.427(12) 1 calc R U P A 1
C40 C 0.545(2) 0.832(2) 1.0690(17) 0.079(4) Uani 0.427(12) 1 d D U P A 1
H40 H 0.563819 0.877688 1.130690 0.095 Uiso 0.427(12) 1 calc R U P A 1
C41 C 0.438(2) 0.801(2) 1.0040(17) 0.083(4) Uani 0.427(12) 1 d D U P A 1
H41 H 0.383332 0.817852 1.025484 0.100 Uiso 0.427(12) 1 calc R U P A 1
C42 C 0.4127(19) 0.746(2) 0.9123(16) 0.085(4) Uani 0.427(12) 1 d D U P A 1
H42 H 0.343328 0.730982 0.868308 0.103 Uiso 0.427(12) 1 calc R U P A 1
C43 C 0.4954(17) 0.714(2) 0.8850(16) 0.078(4) Uani 0.427(12) 1 d D U P A 1
H43 H 0.477371 0.672091 0.821952 0.093 Uiso 0.427(12) 1 calc R U P A 1
C44 C 0.8303(14) 0.753(2) 0.9849(18) 0.059(3) Uani 0.427(12) 1 d D U P A 1
C45 C 0.8668(18) 0.7299(18) 1.0645(16) 0.067(4) Uani 0.427(12) 1 d D U P A 1
H45 H 0.822028 0.679184 1.074524 0.080 Uiso 0.427(12) 1 calc R U P A 1
C46 C 0.9745(19) 0.7861(18) 1.1304(17) 0.070(4) Uani 0.427(12) 1 d D U P A 1
H46 H 1.003914 0.769787 1.182097 0.084 Uiso 0.427(12) 1 calc R U P A 1
C47 C 1.035(2) 0.866(2) 1.1162(19) 0.069(4) Uani 0.427(12) 1 d D U P A 1
H47 H 1.105729 0.904093 1.159032 0.083 Uiso 0.427(12) 1 calc R U P A 1
C48 C 0.9928(19) 0.889(2) 1.0408(19) 0.067(4) Uani 0.427(12) 1 d D U P A 1
H48 H 1.037630 0.938802 1.030227 0.081 Uiso 0.427(12) 1 calc R U P A 1
C49 C 0.8855(18) 0.8410(19) 0.9777(18) 0.063(4) Uani 0.427(12) 1 d D U P A 1
H49 H 0.852581 0.865856 0.933891 0.076 Uiso 0.427(12) 1 calc R U P A 1
C50 C 0.661(2) 0.5577(11) 0.880(3) 0.062(3) Uani 0.427(12) 1 d D U P A 1
C51 C 0.731(2) 0.5091(14) 0.853(2) 0.064(4) Uani 0.427(12) 1 d D U P A 1
H51 H 0.794573 0.545181 0.847584 0.076 Uiso 0.427(12) 1 calc R U P A 1
C52 C 0.712(2) 0.4096(15) 0.835(2) 0.069(4) Uani 0.427(12) 1 d D U P A 1
H52 H 0.757873 0.376489 0.812948 0.083 Uiso 0.427(12) 1 calc R U P A 1
C53 C 0.622(2) 0.3607(16) 0.8505(19) 0.076(4) Uani 0.427(12) 1 d D U P A 1
H53 H 0.604268 0.291893 0.832862 0.091 Uiso 0.427(12) 1 calc R U P A 1
C54 C 0.557(2) 0.4064(15) 0.8900(18) 0.079(4) Uani 0.427(12) 1 d D U P A 1
H54 H 0.502043 0.371609 0.905519 0.094 Uiso 0.427(12) 1 calc R U P A 1
C55 C 0.5780(19) 0.5088(14) 0.9065(18) 0.072(4) Uani 0.427(12) 1 d D U P A 1
H55 H 0.537195 0.543565 0.934821 0.086 Uiso 0.427(12) 1 calc R U P A 1
Si1 Si 0.6451(2) 0.9451(2) 0.7662(2) 0.0648(7) Uani 1 1 d . . . . .
O1 O 0.4587(4) 0.3512(4) 0.4305(4) 0.0429(13) Uani 1 1 d . U . . .
O2 O 0.6930(5) 0.7078(4) 0.8090(4) 0.0634(16) Uani 1 1 d . U . . .
N1 N 0.6277(5) 0.4374(5) 0.6112(4) 0.0440(15) Uani 1 1 d . U . . .
N2 N 0.3255(5) 0.3156(5) 0.4891(5) 0.0451(16) Uani 1 1 d . U . . .
N3 N 0.8980(5) 0.6937(5) 0.6942(5) 0.0450(17) Uani 1 1 d . . . . .
C1 C 0.6989(6) 0.5339(6) 0.6412(5) 0.0427(18) Uani 1 1 d . U . . .
C2 C 0.8033(6) 0.5220(6) 0.6538(5) 0.0434(18) Uani 1 1 d . U . . .
C3 C 0.7945(7) 0.4169(6) 0.6311(6) 0.0495(19) Uani 1 1 d . U . . .
C4 C 0.8690(8) 0.3620(7) 0.6319(7) 0.063(2) Uani 1 1 d . U . . .
H4 H 0.943948 0.393340 0.648929 0.075 Uiso 1 1 calc R U . . .
C5 C 0.8275(9) 0.2610(7) 0.6070(7) 0.073(3) Uani 1 1 d . U . . .
H5 H 0.875277 0.223510 0.609614 0.087 Uiso 1 1 calc R U . . .
C6 C 0.7159(9) 0.2140(8) 0.5781(7) 0.077(3) Uani 1 1 d . U . . .
H6 H 0.689916 0.144996 0.559208 0.093 Uiso 1 1 calc R U . . .
C7 C 0.6425(8) 0.2657(6) 0.5764(7) 0.065(2) Uani 1 1 d . U . . .
H7 H 0.567536 0.233211 0.557617 0.078 Uiso 1 1 calc R U . . .
C8 C 0.6831(7) 0.3672(6) 0.6034(6) 0.0492(19) Uani 1 1 d . U . . .
C9 C 0.5126(6) 0.4169(6) 0.6020(6) 0.048(2) Uani 1 1 d . U . . .
H9A H 0.499599 0.480173 0.625465 0.058 Uiso 1 1 calc R U . . .
H9B H 0.498809 0.381616 0.643060 0.058 Uiso 1 1 calc R U . . .
C10 C 0.4300(6) 0.3572(6) 0.5036(5) 0.0403(17) Uani 1 1 d . U . . .
C11 C 0.2867(7) 0.3120(7) 0.5657(6) 0.053(2) Uani 1 1 d . U . . .
C12 C 0.2757(8) 0.2276(9) 0.5888(7) 0.074(3) Uani 1 1 d . U . . .
C13 C 0.2309(10) 0.2234(10) 0.6588(9) 0.100(3) Uani 1 1 d . U . . .
H13 H 0.218387 0.166200 0.672950 0.120 Uiso 1 1 calc R U . . .
C14 C 0.2050(11) 0.3030(12) 0.7067(9) 0.108(3) Uani 1 1 d . U . . .
H14 H 0.181232 0.300666 0.757087 0.129 Uiso 1 1 calc R U . . .
C15 C 0.2121(10) 0.3852(10) 0.6849(8) 0.092(3) Uani 1 1 d . U . . .
H15 H 0.191206 0.436910 0.718175 0.111 Uiso 1 1 calc R U . . .
C16 C 0.2516(8) 0.3911(8) 0.6109(7) 0.063(2) Uani 1 1 d . U . . .
C17 C 0.2524(8) 0.4803(7) 0.5827(7) 0.071(3) Uani 1 1 d D U . . .
H17 H 0.259362 0.458337 0.519683 0.085 Uiso 0.30(6) 1 calc R U P B 1
H17A H 0.280341 0.472425 0.529749 0.085 Uiso 0.70(6) 1 calc R U P B 2
C18 C 0.326(4) 0.5898(16) 0.629(5) 0.078(10) Uani 0.30(6) 1 d D U P B 1
H18A H 0.338557 0.613597 0.696458 0.117 Uiso 0.30(6) 1 calc R U P B 1
H18B H 0.290645 0.629273 0.601597 0.117 Uiso 0.30(6) 1 calc R U P B 1
H18C H 0.395218 0.594908 0.619443 0.117 Uiso 0.30(6) 1 calc R U P B 1
C19 C 0.1300(16) 0.472(4) 0.560(7) 0.074(11) Uani 0.30(6) 1 d D U P B 1
H19A H 0.085245 0.404663 0.521277 0.111 Uiso 0.30(6) 1 calc R U P B 1
H19B H 0.113698 0.515199 0.526908 0.111 Uiso 0.30(6) 1 calc R U P B 1
H19C H 0.114940 0.492401 0.618510 0.111 Uiso 0.30(6) 1 calc R U P B 1
C20 C 0.3046(9) 0.1389(8) 0.5365(9) 0.085(3) Uani 1 1 d . U . . .
H20 H 0.336393 0.155174 0.490941 0.101 Uiso 1 1 calc R U . . .
C21 C 0.2039(10) 0.0463(9) 0.4822(9) 0.105(4) Uani 1 1 d . U . . .
H21A H 0.181196 0.020903 0.526295 0.158 Uiso 1 1 calc R U . . .
H21B H 0.221653 -0.003715 0.439055 0.158 Uiso 1 1 calc R U . . .
H21C H 0.145171 0.063177 0.446997 0.158 Uiso 1 1 calc R U . . .
C22 C 0.3906(9) 0.1157(9) 0.6068(9) 0.102(4) Uani 1 1 d . U . . .
H22A H 0.449926 0.176001 0.647453 0.154 Uiso 1 1 calc R U . . .
H22B H 0.418557 0.068209 0.571842 0.154 Uiso 1 1 calc R U . . .
H22C H 0.356596 0.088391 0.644741 0.154 Uiso 1 1 calc R U . . .
C23 C 0.8991(6) 0.6040(6) 0.6791(6) 0.046(2) Uani 1 1 d . . . . .
H23 H 0.965880 0.591848 0.684918 0.055 Uiso 1 1 calc R U . . .
C24 C 1.0009(6) 0.7730(6) 0.7109(6) 0.0469(18) Uani 1 1 d . U . . .
C25 C 1.0327(7) 0.8553(6) 0.8078(6) 0.058(2) Uani 1 1 d . U . . .
H25A H 1.050928 0.828544 0.857117 0.070 Uiso 1 1 calc R U . . .
H25B H 0.970384 0.878370 0.811723 0.070 Uiso 1 1 calc R U . . .
C26 C 1.1311(7) 0.9436(7) 0.8252(8) 0.068(2) Uani 1 1 d . U . . .
H26 H 1.149211 0.995849 0.887465 0.081 Uiso 1 1 calc R U . . .
C27 C 1.2285(7) 0.9040(7) 0.8222(7) 0.074(3) Uani 1 1 d . U . . .
H27A H 1.244276 0.875624 0.870503 0.089 Uiso 1 1 calc R U . . .
H27B H 1.293438 0.958277 0.835175 0.089 Uiso 1 1 calc R U . . .
C28 C 1.1994(7) 0.8236(7) 0.7231(7) 0.068(2) Uani 1 1 d . U . . .
H28 H 1.262138 0.799359 0.721143 0.082 Uiso 1 1 calc R U . . .
C29 C 1.1006(6) 0.7370(6) 0.7085(7) 0.057(2) Uani 1 1 d . U . . .
H29A H 1.119156 0.710844 0.758139 0.068 Uiso 1 1 calc R U . . .
H29B H 1.082548 0.683736 0.647676 0.068 Uiso 1 1 calc R U . . .
C30 C 1.1732(8) 0.8645(8) 0.6468(8) 0.078(3) Uani 1 1 d . U . . .
H30A H 1.154753 0.812685 0.585003 0.094 Uiso 1 1 calc R U . . .
H30B H 1.236569 0.918467 0.656131 0.094 Uiso 1 1 calc R U . . .
C31 C 1.1007(8) 0.9835(7) 0.7474(8) 0.076(3) Uani 1 1 d . U . . .
H31A H 1.161327 1.040612 0.757978 0.091 Uiso 1 1 calc R U . . .
H31B H 1.037229 1.005392 0.749071 0.091 Uiso 1 1 calc R U . . .
C32 C 1.0745(8) 0.9035(8) 0.6508(7) 0.074(2) Uani 1 1 d . U . . .
H32 H 1.057320 0.931203 0.601433 0.089 Uiso 1 1 calc R U . . .
C33 C 0.9751(7) 0.8168(7) 0.6330(7) 0.062(2) Uani 1 1 d . U . . .
H33A H 0.956988 0.765422 0.571009 0.074 Uiso 1 1 calc R U . . .
H33B H 0.912184 0.839867 0.633439 0.074 Uiso 1 1 calc R U . . .
C34 C 0.7419(7) 0.8860(6) 0.7318(7) 0.060(3) Uani 1 1 d . . . . .
H34A H 0.809274 0.915821 0.786584 0.072 Uiso 1 1 calc R U . . .
H34B H 0.757853 0.908214 0.682987 0.072 Uiso 1 1 calc R U . . .
C35 C 0.5000(9) 0.8625(9) 0.7056(10) 0.112(5) Uani 1 1 d . . . . .
H35A H 0.495493 0.796365 0.703699 0.168 Uiso 1 1 calc R U . . .
H35B H 0.474046 0.860737 0.641894 0.168 Uiso 1 1 calc R U . . .
H35C H 0.455288 0.887900 0.739899 0.168 Uiso 1 1 calc R U . . .
C36 C 0.6458(10) 1.0604(10) 0.7442(11) 0.122(5) Uani 1 1 d . . . . .
H36A H 0.648500 1.051372 0.681685 0.184 Uiso 1 1 calc R U . . .
H36B H 0.708979 1.114333 0.790699 0.184 Uiso 1 1 calc R U . . .
H36C H 0.580099 1.075566 0.748552 0.184 Uiso 1 1 calc R U . . .
C37 C 0.6817(11) 0.9815(10) 0.8997(8) 0.113(5) Uani 1 1 d . . . . .
H37A H 0.710430 0.933653 0.918609 0.170 Uiso 1 1 calc R U . . .
H37B H 0.617066 0.982970 0.916139 0.170 Uiso 1 1 calc R U . . .
H37C H 0.736205 1.046408 0.931783 0.170 Uiso 1 1 calc R U . . .
C56 C 1.227(2) 0.569(2) 0.9162(17) 0.129(8) Uani 0.262(7) 1 d D U P C -1
C57 C 1.236(2) 0.6678(19) 0.9567(17) 0.128(8) Uani 0.262(7) 1 d D U P C -1
H57 H 1.304001 0.716811 0.981142 0.153 Uiso 0.262(7) 1 calc R U P C -1
C58 C 1.144(3) 0.694(2) 0.961(2) 0.127(8) Uani 0.262(7) 1 d D U P C -1
H58 H 1.149261 0.760646 0.988415 0.153 Uiso 0.262(7) 1 calc R U P C -1
C59 C 1.043(3) 0.621(3) 0.925(2) 0.128(8) Uani 0.262(7) 1 d D U P C -1
H59 H 0.980466 0.638981 0.928102 0.153 Uiso 0.262(7) 1 calc R U P C -1
C60 C 1.034(2) 0.523(3) 0.885(2) 0.127(7) Uani 0.262(7) 1 d D U P C -1
H60 H 0.965573 0.474053 0.860279 0.153 Uiso 0.262(7) 1 calc R U P C -1
C61 C 1.126(3) 0.4966(18) 0.880(2) 0.129(8) Uani 0.262(7) 1 d D U P C -1
H61 H 1.120596 0.429887 0.852587 0.154 Uiso 0.262(7) 1 calc R U P C -1
C62 C 1.329(3) 0.540(3) 0.912(3) 0.177(16) Uani 0.262(7) 1 d D U P C -1
H62A H 1.363562 0.532401 0.969427 0.265 Uiso 0.262(7) 1 calc R U P C -1
H62B H 1.379660 0.591908 0.903684 0.265 Uiso 0.262(7) 1 calc R U P C -1
H62C H 1.308822 0.478767 0.858630 0.265 Uiso 0.262(7) 1 calc R U P C -1
C56A C 1.025(2) 0.505(2) 0.990(2) 0.133(8) Uani 0.238(7) 1 d D U P C -2
C57A C 1.075(2) 0.607(2) 1.030(2) 0.135(8) Uani 0.238(7) 1 d D U P C -2
H57A H 1.070007 0.644168 1.087396 0.162 Uiso 0.238(7) 1 calc R U P C -2
C58A C 1.131(3) 0.654(2) 0.985(3) 0.127(8) Uani 0.238(7) 1 d D U P C -2
H58A H 1.164642 0.722828 1.011377 0.152 Uiso 0.238(7) 1 calc R U P C -2
C59A C 1.138(2) 0.599(3) 0.900(3) 0.127(7) Uani 0.238(7) 1 d D U P C -2
H59A H 1.176164 0.631335 0.869642 0.153 Uiso 0.238(7) 1 calc R U P C -2
C60A C 1.089(3) 0.498(3) 0.861(2) 0.130(8) Uani 0.238(7) 1 d D U P C -2
H60A H 1.093742 0.461545 0.803170 0.156 Uiso 0.238(7) 1 calc R U P C -2
C61A C 1.032(3) 0.451(2) 0.906(2) 0.134(8) Uani 0.238(7) 1 d D U P C -2
H61A H 0.998591 0.382282 0.879148 0.161 Uiso 0.238(7) 1 calc R U P C -2
C62A C 0.963(3) 0.454(3) 1.041(3) 0.148(15) Uani 0.238(7) 1 d D U P C -2
H62D H 0.987162 0.494789 1.107220 0.222 Uiso 0.238(7) 1 d R U P C -2
H62E H 0.976112 0.391209 1.034110 0.222 Uiso 0.238(7) 1 d R U P C -2
H62F H 0.885242 0.441569 1.012780 0.222 Uiso 0.238(7) 1 d R U P C -2
C18A C 0.3351(15) 0.5711(18) 0.669(2) 0.084(7) Uani 0.70(6) 1 d D U P B 2
H18D H 0.317632 0.571815 0.725056 0.126 Uiso 0.70(6) 1 calc R U P B 2
H18E H 0.331409 0.631197 0.658818 0.126 Uiso 0.70(6) 1 calc R U P B 2
H18F H 0.408091 0.567169 0.677753 0.126 Uiso 0.70(6) 1 calc R U P B 2
C19A C 0.1395(13) 0.495(2) 0.552(3) 0.078(7) Uani 0.70(6) 1 d D U P B 2
H19D H 0.086807 0.434561 0.504019 0.117 Uiso 0.70(6) 1 calc R U P B 2
H19E H 0.145162 0.547493 0.527190 0.117 Uiso 0.70(6) 1 calc R U P B 2
H19F H 0.116169 0.513879 0.606162 0.117 Uiso 0.70(6) 1 calc R U P B 2
C38A C 0.6132(15) 0.744(2) 0.9575(11) 0.065(3) Uani 0.573(12) 1 d D U P A 2
C39A C 0.6403(17) 0.7750(18) 1.0538(11) 0.073(4) Uani 0.573(12) 1 d D U P A 2
H39A H 0.701952 0.766139 1.090277 0.088 Uiso 0.573(12) 1 calc R U P A 2
C40A C 0.5745(17) 0.8203(17) 1.0977(13) 0.081(4) Uani 0.573(12) 1 d D U P A 2
H40A H 0.588674 0.838728 1.162758 0.097 Uiso 0.573(12) 1 calc R U P A 2
C41A C 0.4867(19) 0.8367(16) 1.0395(15) 0.082(4) Uani 0.573(12) 1 d D U P A 2
H41A H 0.443846 0.868160 1.068224 0.099 Uiso 0.573(12) 1 calc R U P A 2
C42A C 0.4605(17) 0.8101(16) 0.9457(14) 0.086(3) Uani 0.573(12) 1 d D U P A 2
H42A H 0.399611 0.819919 0.909226 0.103 Uiso 0.573(12) 1 calc R U P A 2
C43A C 0.5288(15) 0.7665(16) 0.9043(13) 0.080(3) Uani 0.573(12) 1 d D U P A 2
H43A H 0.517123 0.752442 0.840013 0.096 Uiso 0.573(12) 1 calc R U P A 2
C44A C 0.8310(11) 0.7392(15) 0.9862(14) 0.059(3) Uani 0.573(12) 1 d D U P A 2
C45A C 0.8634(15) 0.6975(14) 1.0529(13) 0.071(4) Uani 0.573(12) 1 d D U P A 2
H45A H 0.818363 0.637264 1.048220 0.085 Uiso 0.573(12) 1 calc R U P A 2
C46A C 0.9657(15) 0.7479(15) 1.1281(13) 0.074(4) Uani 0.573(12) 1 d D U P A 2
H46A H 0.986105 0.723013 1.175534 0.089 Uiso 0.573(12) 1 calc R U P A 2
C47A C 1.0358(16) 0.8346(15) 1.1311(14) 0.073(4) Uani 0.573(12) 1 d D U P A 2
H47A H 1.103184 0.868019 1.180298 0.088 Uiso 0.573(12) 1 calc R U P A 2
C48A C 1.0051(15) 0.8694(16) 1.0621(15) 0.069(4) Uani 0.573(12) 1 d D U P A 2
H48A H 1.051988 0.927927 1.065183 0.083 Uiso 0.573(12) 1 calc R U P A 2
C49A C 0.9063(13) 0.8219(13) 0.9864(15) 0.061(4) Uani 0.573(12) 1 d D U P A 2
H49A H 0.890383 0.844558 0.936737 0.074 Uiso 0.573(12) 1 calc R U P A 2
C50A C 0.6514(19) 0.5565(9) 0.874(2) 0.062(3) Uani 0.573(12) 1 d D U P A 2
C51A C 0.7071(16) 0.4955(11) 0.8378(17) 0.066(3) Uani 0.573(12) 1 d D U P A 2
H51A H 0.769619 0.523461 0.826240 0.079 Uiso 0.573(12) 1 calc R U P A 2
C52A C 0.6743(15) 0.3951(12) 0.8182(15) 0.070(4) Uani 0.573(12) 1 d D U P A 2
H52A H 0.717592 0.356349 0.800810 0.084 Uiso 0.573(12) 1 calc R U P A 2
C53A C 0.5752(17) 0.3539(13) 0.8251(14) 0.078(4) Uani 0.573(12) 1 d D U P A 2
H53A H 0.551411 0.285533 0.811005 0.094 Uiso 0.573(12) 1 calc R U P A 2
C54A C 0.5098(16) 0.4075(12) 0.8516(14) 0.079(4) Uani 0.573(12) 1 d D U P A 2
H54A H 0.442216 0.376597 0.854095 0.095 Uiso 0.573(12) 1 calc R U P A 2
C55A C 0.5475(15) 0.5110(12) 0.8751(13) 0.074(4) Uani 0.573(12) 1 d D U P A 2
H55A H 0.503653 0.549532 0.891526 0.089 Uiso 0.573(12) 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
Lu1 O1 2.243(5) 2_666 ?
Lu1 O2 2.201(6) . ?
Lu1 N2 2.380(7) 2_666 ?
Lu1 N3 2.455(6) . ?
Lu1 C1 2.434(8) . ?
Lu1 C10 2.685(8) 2_666 ?
Lu1 C34 2.418(8) . ?
P1 C38 1.798(12) . ?
P1 C44 1.775(12) . ?
P1 C50 1.791(12) . ?
P1 O2 1.516(6) . ?
P1 C38A 1.796(11) . ?
P1 C44A 1.781(11) . ?
P1 C50A 1.791(11) . ?
C38 C39 1.363(16) . ?
C38 C43 1.386(18) . ?
C39 H39 0.9300 . ?
C39 C40 1.411(18) . ?
C40 H40 0.9300 . ?
C40 C41 1.40(2) . ?
C41 H41 0.9300 . ?
C41 C42 1.33(2) . ?
C42 H42 0.9300 . ?
C42 C43 1.405(19) . ?
C43 H43 0.9300 . ?
C44 C45 1.387(16) . ?
C44 C49 1.403(15) . ?
C45 H45 0.9300 . ?
C45 C46 1.419(16) . ?
C46 H46 0.9300 . ?
C46 C47 1.391(19) . ?
C47 H47 0.9300 . ?
C47 C48 1.343(19) . ?
C48 H48 0.9300 . ?
C48 C49 1.388(17) . ?
C49 H49 0.9300 . ?
C50 C51 1.374(15) . ?
C50 C55 1.407(16) . ?
C51 H51 0.9300 . ?
C51 C52 1.366(15) . ?
C52 H52 0.9300 . ?
C52 C53 1.373(18) . ?
C53 H53 0.9300 . ?
C53 C54 1.36(2) . ?
C54 H54 0.9300 . ?
C54 C55 1.410(17) . ?
C55 H55 0.9300 . ?
Si1 C34 1.808(9) . ?
Si1 C35 1.858(11) . ?
Si1 C36 1.840(12) . ?
Si1 C37 1.897(12) . ?
O1 C10 1.283(9) . ?
N1 C1 1.393(9) . ?
N1 C8 1.393(10) . ?
N1 C9 1.450(9) . ?
N2 C10 1.318(9) . ?
N2 C11 1.433(10) . ?
N3 C23 1.283(10) . ?
N3 C24 1.499(10) . ?
C1 C2 1.406(11) . ?
C2 C3 1.460(11) . ?
C2 C23 1.424(10) . ?
C3 C4 1.412(12) . ?
C3 C8 1.387(11) . ?
C4 H4 0.9300 . ?
C4 C5 1.370(12) . ?
C5 H5 0.9300 . ?
C5 C6 1.378(14) . ?
C6 H6 0.9300 . ?
C6 C7 1.364(13) . ?
C7 H7 0.9300 . ?
C7 C8 1.371(11) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.503(10) . ?
C11 C12 1.391(13) . ?
C11 C16 1.415(13) . ?
C12 C13 1.385(14) . ?
C12 C20 1.511(15) . ?
C13 H13 0.9300 . ?
C13 C14 1.362(17) . ?
C14 H14 0.9300 . ?
C14 C15 1.349(17) . ?
C15 H15 0.9300 . ?
C15 C16 1.408(13) . ?
C16 C17 1.512(14) . ?
C17 H17 0.9800 . ?
C17 H17A 0.9800 . ?
C17 C18 1.534(17) . ?
C17 C19 1.541(17) . ?
C17 C18A 1.536(15) . ?
C17 C19A 1.539(15) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20 0.9800 . ?
C20 C21 1.521(14) . ?
C20 C22 1.545(14) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23 0.9300 . ?
C24 C25 1.522(11) . ?
C24 C29 1.536(11) . ?
C24 C33 1.545(12) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C26 1.534(12) . ?
C26 H26 0.9800 . ?
C26 C27 1.536(13) . ?
C26 C31 1.510(14) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C28 1.539(13) . ?
C28 H28 0.9800 . ?
C28 C29 1.534(11) . ?
C28 C30 1.494(14) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C32 1.550(14) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32 1.517(13) . ?
C32 H32 0.9800 . ?
C32 C33 1.525(12) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C56 C57 1.374(9) . ?
C56 C61 1.370(9) . ?
C56 C62 1.519(10) . ?
C57 H57 0.9300 . ?
C57 C58 1.373(9) . ?
C58 H58 0.9300 . ?
C58 C59 1.372(9) . ?
C59 H59 0.9300 . ?
C59 C60 1.368(9) . ?
C60 H60 0.9300 . ?
C60 C61 1.379(9) . ?
C61 H61 0.9300 . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C56A C57A 1.373(12) . ?
C56A C61A 1.367(12) . ?
C56A C62A 1.526(13) . ?
C57A H57A 0.9300 . ?
C57A C58A 1.374(12) . ?
C58A H58A 0.9300 . ?
C58A C59A 1.368(12) . ?
C59A H59A 0.9300 . ?
C59A C60A 1.364(12) . ?
C60A H60A 0.9300 . ?
C60A C61A 1.381(12) . ?
C61A H61A 0.9300 . ?
C62A H62D 0.9599 . ?
C62A H62E 0.9599 . ?
C62A H62F 0.9601 . ?
C18A H18D 0.9600 . ?
C18A H18E 0.9600 . ?
C18A H18F 0.9600 . ?
C19A H19D 0.9600 . ?
C19A H19E 0.9600 . ?
C19A H19F 0.9600 . ?
C38A C39A 1.363(15) . ?
C38A C43A 1.383(18) . ?
C39A H39A 0.9300 . ?
C39A C40A 1.406(17) . ?
C40A H40A 0.9300 . ?
C40A C41A 1.40(2) . ?
C41A H41A 0.9300 . ?
C41A C42A 1.33(2) . ?
C42A H42A 0.9300 . ?
C42A C43A 1.402(18) . ?
C43A H43A 0.9300 . ?
C44A C45A 1.389(15) . ?
C44A C49A 1.400(14) . ?
C45A H45A 0.9300 . ?
C45A C46A 1.416(15) . ?
C46A H46A 0.9300 . ?
C46A C47A 1.392(18) . ?
C47A H47A 0.9300 . ?
C47A C48A 1.343(19) . ?
C48A H48A 0.9300 . ?
C48A C49A 1.388(16) . ?
C49A H49A 0.9300 . ?
C50A C51A 1.371(14) . ?
C50A C55A 1.405(16) . ?
C51A H51A 0.9300 . ?
C51A C52A 1.368(15) . ?
C52A H52A 0.9300 . ?
C52A C53A 1.370(18) . ?
C53A H53A 0.9300 . ?
C53A C54A 1.36(2) . ?
C54A H54A 0.9300 . ?
C54A C55A 1.404(17) . ?
C55A H55A 0.9300 . ?

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 Lu1 N2 57.5(2) 2_666 2_666 ?
O1 Lu1 N3 142.4(2) 2_666 . ?
O1 Lu1 C1 85.1(2) 2_666 . ?
O1 Lu1 C10 28.4(2) 2_666 2_666 ?
O1 Lu1 C34 101.4(3) 2_666 . ?
O2 Lu1 O1 104.4(2) . 2_666 ?
O2 Lu1 N2 161.9(2) . 2_666 ?
O2 Lu1 N3 102.6(2) . . ?
O2 Lu1 C1 84.4(2) . . ?
O2 Lu1 C10 132.5(2) . 2_666 ?
O2 Lu1 C34 88.5(3) . . ?
N2 Lu1 N3 93.0(2) 2_666 . ?
N2 Lu1 C1 91.8(2) 2_666 . ?
N2 Lu1 C10 29.4(2) 2_666 2_666 ?
N2 Lu1 C34 96.4(3) 2_666 . ?
N3 Lu1 C10 117.8(2) . 2_666 ?
C1 Lu1 N3 71.9(2) . . ?
C1 Lu1 C10 85.4(2) . 2_666 ?
C34 Lu1 N3 105.0(3) . . ?
C34 Lu1 C1 171.4(3) . . ?
C34 Lu1 C10 103.0(3) . 2_666 ?
C44 P1 C38 107.3(12) . . ?
C44 P1 C50 110.2(13) . . ?
C50 P1 C38 109.0(13) . . ?
O2 P1 C38 108.4(11) . . ?
O2 P1 C44 108.7(9) . . ?
O2 P1 C50 113.1(15) . . ?
O2 P1 C38A 112.4(8) . . ?
O2 P1 C44A 112.5(7) . . ?
O2 P1 C50A 111.0(11) . . ?
C44A P1 C38A 104.5(9) . . ?
C44A P1 C50A 107.5(10) . . ?
C50A P1 C38A 108.6(10) . . ?
C39 C38 P1 125.2(14) . . ?
C39 C38 C43 116.4(15) . . ?
C43 C38 P1 118.1(13) . . ?
C38 C39 H39 119.5 . . ?
C38 C39 C40 121.1(18) . . ?
C40 C39 H39 119.5 . . ?
C39 C40 H40 120.7 . . ?
C41 C40 C39 118.6(19) . . ?
C41 C40 H40 120.7 . . ?
C40 C41 H41 119.0 . . ?
C42 C41 C40 121.9(19) . . ?
C42 C41 H41 119.0 . . ?
C41 C42 H42 121.5 . . ?
C41 C42 C43 117(2) . . ?
C43 C42 H42 121.5 . . ?
C38 C43 C42 124.3(18) . . ?
C38 C43 H43 117.9 . . ?
C42 C43 H43 117.9 . . ?
C45 C44 P1 121.6(14) . . ?
C45 C44 C49 122.0(15) . . ?
C49 C44 P1 115.0(14) . . ?
C44 C45 H45 120.9 . . ?
C44 C45 C46 118.1(16) . . ?
C46 C45 H45 120.9 . . ?
C45 C46 H46 120.6 . . ?
C47 C46 C45 118.8(18) . . ?
C47 C46 H46 120.6 . . ?
C46 C47 H47 119.9 . . ?
C48 C47 C46 120.3(17) . . ?
C48 C47 H47 119.9 . . ?
C47 C48 H48 118.2 . . ?
C47 C48 C49 123.6(19) . . ?
C49 C48 H48 118.2 . . ?
C44 C49 H49 122.4 . . ?
C48 C49 C44 115.1(17) . . ?
C48 C49 H49 122.4 . . ?
C51 C50 P1 116.7(14) . . ?
C51 C50 C55 118.6(16) . . ?
C55 C50 P1 123.6(15) . . ?
C50 C51 H51 118.9 . . ?
C52 C51 C50 122.2(17) . . ?
C52 C51 H51 118.9 . . ?
C51 C52 H52 121.5 . . ?
C51 C52 C53 117.0(18) . . ?
C53 C52 H52 121.5 . . ?
C52 C53 H53 117.8 . . ?
C54 C53 C52 124.3(18) . . ?
C54 C53 H53 117.8 . . ?
C53 C54 H54 121.4 . . ?
C53 C54 C55 117.1(19) . . ?
C55 C54 H54 121.4 . . ?
C50 C55 C54 119.4(17) . . ?
C50 C55 H55 120.3 . . ?
C54 C55 H55 120.3 . . ?
C34 Si1 C35 113.0(5) . . ?
C34 Si1 C36 116.3(5) . . ?
C34 Si1 C37 107.4(5) . . ?
C35 Si1 C37 109.3(6) . . ?
C36 Si1 C35 104.6(6) . . ?
C36 Si1 C37 105.8(6) . . ?
C10 O1 Lu1 95.3(4) . 2_666 ?
P1 O2 Lu1 164.5(4) . . ?
C1 N1 C8 111.9(6) . . ?
C1 N1 C9 122.4(7) . . ?
C8 N1 C9 125.2(7) . . ?
C10 N2 Lu1 88.3(5) . 2_666 ?
C10 N2 C11 122.1(7) . . ?
C11 N2 Lu1 149.3(5) . 2_666 ?
C23 N3 Lu1 112.8(5) . . ?
C23 N3 C24 119.3(7) . . ?
C24 N3 Lu1 127.6(5) . . ?
N1 C1 Lu1 145.6(6) . . ?
N1 C1 C2 104.2(7) . . ?
C2 C1 Lu1 110.1(5) . . ?
C1 C2 C3 110.3(7) . . ?
C1 C2 C23 121.7(7) . . ?
C23 C2 C3 127.8(7) . . ?
C4 C3 C2 135.6(8) . . ?
C8 C3 C2 105.1(7) . . ?
C8 C3 C4 119.3(8) . . ?
C3 C4 H4 121.0 . . ?
C5 C4 C3 118.0(9) . . ?
C5 C4 H4 121.0 . . ?
C4 C5 H5 119.5 . . ?
C4 C5 C6 120.9(9) . . ?
C6 C5 H5 119.5 . . ?
C5 C6 H6 119.0 . . ?
C7 C6 C5 122.0(10) . . ?
C7 C6 H6 119.0 . . ?
C6 C7 H7 121.1 . . ?
C6 C7 C8 117.7(9) . . ?
C8 C7 H7 121.1 . . ?
C3 C8 N1 108.4(7) . . ?
C7 C8 N1 129.5(8) . . ?
C7 C8 C3 122.0(8) . . ?
N1 C9 H9A 108.1 . . ?
N1 C9 H9B 108.1 . . ?
N1 C9 C10 116.6(7) . . ?
H9A C9 H9B 107.3 . . ?
C10 C9 H9A 108.1 . . ?
C10 C9 H9B 108.1 . . ?
O1 C10 Lu1 56.3(4) . 2_666 ?
O1 C10 N2 117.9(7) . . ?
O1 C10 C9 120.1(7) . . ?
N2 C10 Lu1 62.4(4) . 2_666 ?
N2 C10 C9 121.8(7) . . ?
C9 C10 Lu1 167.0(6) . 2_666 ?
C12 C11 N2 119.4(9) . . ?
C12 C11 C16 121.3(9) . . ?
C16 C11 N2 119.0(8) . . ?
C11 C12 C20 122.3(9) . . ?
C13 C12 C11 118.1(11) . . ?
C13 C12 C20 119.5(11) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 C12 120.0(12) . . ?
C14 C13 H13 120.0 . . ?
C13 C14 H14 118.3 . . ?
C15 C14 C13 123.4(12) . . ?
C15 C14 H14 118.3 . . ?
C14 C15 H15 120.6 . . ?
C14 C15 C16 118.8(12) . . ?
C16 C15 H15 120.6 . . ?
C11 C16 C17 123.6(8) . . ?
C15 C16 C11 118.0(10) . . ?
C15 C16 C17 118.4(10) . . ?
C16 C17 H17 103.3 . . ?
C16 C17 H17A 108.3 . . ?
C16 C17 C18 133(3) . . ?
C16 C17 C19 100(3) . . ?
C16 C17 C18A 105.8(18) . . ?
C16 C17 C19A 114.8(15) . . ?
C18 C17 H17 103.3 . . ?
C18 C17 C19 111.0(13) . . ?
C19 C17 H17 103.3 . . ?
C18A C17 H17A 108.3 . . ?
C18A C17 C19A 111.1(11) . . ?
C19A C17 H17A 108.3 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C12 C20 H20 108.5 . . ?
C12 C20 C21 111.8(10) . . ?
C12 C20 C22 110.5(10) . . ?
C21 C20 H20 108.5 . . ?
C21 C20 C22 108.9(9) . . ?
C22 C20 H20 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 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N3 C23 C2 123.4(7) . . ?
N3 C23 H23 118.3 . . ?
C2 C23 H23 118.3 . . ?
N3 C24 C25 109.1(7) . . ?
N3 C24 C29 114.9(7) . . ?
N3 C24 C33 107.4(6) . . ?
C25 C24 C29 107.7(7) . . ?
C25 C24 C33 109.0(7) . . ?
C29 C24 C33 108.6(7) . . ?
C24 C25 H25A 109.3 . . ?
C24 C25 H25B 109.3 . . ?
C24 C25 C26 111.6(7) . . ?
H25A C25 H25B 108.0 . . ?
C26 C25 H25A 109.3 . . ?
C26 C25 H25B 109.3 . . ?
C25 C26 H26 110.1 . . ?
C25 C26 C27 107.2(8) . . ?
C27 C26 H26 110.1 . . ?
C31 C26 C25 108.2(8) . . ?
C31 C26 H26 110.1 . . ?
C31 C26 C27 111.1(9) . . ?
C26 C27 H27A 109.8 . . ?
C26 C27 H27B 109.8 . . ?
C26 C27 C28 109.2(8) . . ?
H27A C27 H27B 108.3 . . ?
C28 C27 H27A 109.8 . . ?
C28 C27 H27B 109.8 . . ?
C27 C28 H28 109.0 . . ?
C29 C28 C27 107.8(8) . . ?
C29 C28 H28 109.0 . . ?
C30 C28 C27 111.3(9) . . ?
C30 C28 H28 109.0 . . ?
C30 C28 C29 110.6(8) . . ?
C24 C29 H29A 109.6 . . ?
C24 C29 H29B 109.6 . . ?
C28 C29 C24 110.1(7) . . ?
C28 C29 H29A 109.6 . . ?
C28 C29 H29B 109.6 . . ?
H29A C29 H29B 108.2 . . ?
C28 C30 H30A 109.9 . . ?
C28 C30 H30B 109.9 . . ?
C28 C30 C32 108.8(8) . . ?
H30A C30 H30B 108.3 . . ?
C32 C30 H30A 109.9 . . ?
C32 C30 H30B 109.9 . . ?
C26 C31 H31A 109.6 . . ?
C26 C31 H31B 109.6 . . ?
C26 C31 C32 110.4(9) . . ?
H31A C31 H31B 108.1 . . ?
C32 C31 H31A 109.6 . . ?
C32 C31 H31B 109.6 . . ?
C30 C32 H32 109.3 . . ?
C31 C32 C30 110.9(9) . . ?
C31 C32 H32 109.3 . . ?
C31 C32 C33 108.9(8) . . ?
C33 C32 C30 108.9(9) . . ?
C33 C32 H32 109.3 . . ?
C24 C33 H33A 109.7 . . ?
C24 C33 H33B 109.7 . . ?
C32 C33 C24 109.8(7) . . ?
C32 C33 H33A 109.7 . . ?
C32 C33 H33B 109.7 . . ?
H33A C33 H33B 108.2 . . ?
Lu1 C34 H34A 105.9 . . ?
Lu1 C34 H34B 105.9 . . ?
Si1 C34 Lu1 125.7(4) . . ?
Si1 C34 H34A 105.9 . . ?
Si1 C34 H34B 105.9 . . ?
H34A C34 H34B 106.2 . . ?
Si1 C35 H35A 109.5 . . ?
Si1 C35 H35B 109.5 . . ?
Si1 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
Si1 C36 H36A 109.5 . . ?
Si1 C36 H36B 109.5 . . ?
Si1 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Si1 C37 H37A 109.5 . . ?
Si1 C37 H37B 109.5 . . ?
Si1 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C57 C56 C62 119.8(7) . . ?
C61 C56 C57 120.2(6) . . ?
C61 C56 C62 120.0(7) . . ?
C56 C57 H57 120.0 . . ?
C58 C57 C56 120.0(6) . . ?
C58 C57 H57 120.0 . . ?
C57 C58 H58 120.1 . . ?
C59 C58 C57 119.8(6) . . ?
C59 C58 H58 120.1 . . ?
C58 C59 H59 119.8 . . ?
C60 C59 C58 120.3(6) . . ?
C60 C59 H59 119.8 . . ?
C59 C60 H60 120.0 . . ?
C59 C60 C61 119.9(6) . . ?
C61 C60 H60 120.0 . . ?
C56 C61 C60 119.8(6) . . ?
C56 C61 H61 120.1 . . ?
C60 C61 H61 120.1 . . ?
C56 C62 H62A 109.5 . . ?
C56 C62 H62B 109.5 . . ?
C56 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C57A C56A C62A 119.8(8) . . ?
C61A C56A C57A 120.0(7) . . ?
C61A C56A C62A 120.2(9) . . ?
C56A C57A H57A 120.1 . . ?
C56A C57A C58A 119.9(8) . . ?
C58A C57A H57A 120.1 . . ?
C57A C58A H58A 120.0 . . ?
C59A C58A C57A 120.0(8) . . ?
C59A C58A H58A 120.0 . . ?
C58A C59A H59A 119.8 . . ?
C60A C59A C58A 120.3(8) . . ?
C60A C59A H59A 119.8 . . ?
C59A C60A H60A 120.1 . . ?
C59A C60A C61A 119.8(8) . . ?
C61A C60A H60A 120.1 . . ?
C56A C61A C60A 120.0(8) . . ?
C56A C61A H61A 120.0 . . ?
C60A C61A H61A 120.0 . . ?
C56A C62A H62D 109.9 . . ?
C56A C62A H62E 108.9 . . ?
C56A C62A H62F 109.6 . . ?
H62D C62A H62E 109.5 . . ?
H62D C62A H62F 109.5 . . ?
H62E C62A H62F 109.5 . . ?
C17 C18A H18D 109.5 . . ?
C17 C18A H18E 109.5 . . ?
C17 C18A H18F 109.5 . . ?
H18D C18A H18E 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
C17 C19A H19D 109.5 . . ?
C17 C19A H19E 109.5 . . ?
C17 C19A H19F 109.5 . . ?
H19D C19A H19E 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?
C39A C38A P1 121.0(12) . . ?
C39A C38A C43A 120.3(13) . . ?
C43A C38A P1 118.3(12) . . ?
C38A C39A H39A 120.2 . . ?
C38A C39A C40A 119.6(15) . . ?
C40A C39A H39A 120.2 . . ?
C39A C40A H40A 121.3 . . ?
C41A C40A C39A 117.4(16) . . ?
C41A C40A H40A 121.3 . . ?
C40A C41A H41A 117.9 . . ?
C42A C41A C40A 124.2(17) . . ?
C42A C41A H41A 117.9 . . ?
C41A C42A H42A 121.5 . . ?
C41A C42A C43A 117.0(18) . . ?
C43A C42A H42A 121.5 . . ?
C38A C43A C42A 121.1(16) . . ?
C38A C43A H43A 119.5 . . ?
C42A C43A H43A 119.5 . . ?
C45A C44A P1 121.2(11) . . ?
C45A C44A C49A 119.4(12) . . ?
C49A C44A P1 119.4(12) . . ?
C44A C45A H45A 120.4 . . ?
C44A C45A C46A 119.3(14) . . ?
C46A C45A H45A 120.4 . . ?
C45A C46A H46A 120.0 . . ?
C47A C46A C45A 120.0(15) . . ?
C47A C46A H46A 120.0 . . ?
C46A C47A H47A 120.4 . . ?
C48A C47A C46A 119.2(15) . . ?
C48A C47A H47A 120.4 . . ?
C47A C48A H48A 118.6 . . ?
C47A C48A C49A 122.9(16) . . ?
C49A C48A H48A 118.6 . . ?
C44A C49A H49A 120.7 . . ?
C48A C49A C44A 118.6(15) . . ?
C48A C49A H49A 120.7 . . ?
C51A C50A P1 121.7(11) . . ?
C51A C50A C55A 117.7(13) . . ?
C55A C50A P1 119.7(12) . . ?
C50A C51A H51A 118.7 . . ?
C52A C51A C50A 122.7(15) . . ?
C52A C51A H51A 118.7 . . ?
C51A C52A H52A 121.3 . . ?
C51A C52A C53A 117.4(16) . . ?
C53A C52A H52A 121.3 . . ?
C52A C53A H53A 118.2 . . ?
C54A C53A C52A 123.5(15) . . ?
C54A C53A H53A 118.2 . . ?
C53A C54A H54A 121.1 . . ?
C53A C54A C55A 117.9(16) . . ?
C55A C54A H54A 121.1 . . ?
C50A C55A H55A 120.0 . . ?
C54A C55A C50A 120.1(15) . . ?
C54A C55A H55A 120.0 . . ?

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
Lu1 O1 C10 N2 10.2(7) 2_666 . . . ?
Lu1 O1 C10 C9 -165.2(6) 2_666 . . . ?
Lu1 N2 C10 O1 -9.6(7) 2_666 . . . ?
Lu1 N2 C10 C9 165.8(7) 2_666 . . . ?
Lu1 N2 C11 C12 95.0(12) 2_666 . . . ?
Lu1 N2 C11 C16 -79.8(13) 2_666 . . . ?
Lu1 N3 C23 C2 -0.2(10) . . . . ?
Lu1 N3 C24 C25 66.0(8) . . . . ?
Lu1 N3 C24 C29 -173.0(6) . . . . ?
Lu1 N3 C24 C33 -52.1(8) . . . . ?
Lu1 C1 C2 C3 -178.2(5) . . . . ?
Lu1 C1 C2 C23 -2.0(9) . . . . ?
P1 C38 C39 C40 179(3) . . . . ?
P1 C38 C43 C42 179(2) . . . . ?
P1 C44 C45 C46 -179(2) . . . . ?
P1 C44 C49 C48 -176(3) . . . . ?
P1 C50 C51 C52 -179(3) . . . . ?
P1 C50 C55 C54 -179(3) . . . . ?
P1 C38A C39A C40A 178.9(19) . . . . ?
P1 C38A C43A C42A 179.7(18) . . . . ?
P1 C44A C45A C46A -172.1(18) . . . . ?
P1 C44A C49A C48A 171.3(19) . . . . ?
P1 C50A C51A C52A 180(2) . . . . ?
P1 C50A C55A C54A 177.5(18) . . . . ?
C38 P1 C44 C45 79(3) . . . . ?
C38 P1 C44 C49 -87(3) . . . . ?
C38 P1 C50 C51 -173(3) . . . . ?
C38 P1 C50 C55 -5(4) . . . . ?
C38 P1 O2 Lu1 -168.8(18) . . . . ?
C38 C39 C40 C41 9(5) . . . . ?
C39 C38 C43 C42 4(5) . . . . ?
C39 C40 C41 C42 -9(5) . . . . ?
C40 C41 C42 C43 6(5) . . . . ?
C41 C42 C43 C38 -4(5) . . . . ?
C43 C38 C39 C40 -7(5) . . . . ?
C44 P1 C38 C39 -18(4) . . . . ?
C44 P1 C38 C43 168(3) . . . . ?
C44 P1 C50 C51 -56(4) . . . . ?
C44 P1 C50 C55 112(3) . . . . ?
C44 P1 O2 Lu1 75.0(19) . . . . ?
C44 C45 C46 C47 5(4) . . . . ?
C45 C44 C49 C48 18(5) . . . . ?
C45 C46 C47 C48 -1(4) . . . . ?
C46 C47 C48 C49 5(5) . . . . ?
C47 C48 C49 C44 -13(5) . . . . ?
C49 C44 C45 C46 -14(5) . . . . ?
C50 P1 C38 C39 102(4) . . . . ?
C50 P1 C38 C43 -73(3) . . . . ?
C50 P1 C44 C45 -39(3) . . . . ?
C50 P1 C44 C49 154(2) . . . . ?
C50 P1 O2 Lu1 -47.7(18) . . . . ?
C50 C51 C52 C53 -4(4) . . . . ?
C51 C50 C55 C54 -11(5) . . . . ?
C51 C52 C53 C54 -6(4) . . . . ?
C52 C53 C54 C55 7(4) . . . . ?
C53 C54 C55 C50 2(4) . . . . ?
C55 C50 C51 C52 13(5) . . . . ?
O2 P1 C38 C39 -135(3) . . . . ?
O2 P1 C38 C43 51(3) . . . . ?
O2 P1 C44 C45 -164(2) . . . . ?
O2 P1 C44 C49 30(3) . . . . ?
O2 P1 C50 C51 66(3) . . . . ?
O2 P1 C50 C55 -126(3) . . . . ?
O2 P1 C38A C39A -150(2) . . . . ?
O2 P1 C38A C43A 22(2) . . . . ?
O2 P1 C44A C45A -152.6(18) . . . . ?
O2 P1 C44A C49A 26(2) . . . . ?
O2 P1 C50A C51A 63(3) . . . . ?
O2 P1 C50A C55A -106(2) . . . . ?
N1 C1 C2 C3 0.0(9) . . . . ?
N1 C1 C2 C23 176.2(7) . . . . ?
N1 C9 C10 Lu1 -90(3) . . . 2_666 ?
N1 C9 C10 O1 -19.9(11) . . . . ?
N1 C9 C10 N2 164.8(7) . . . . ?
N2 C11 C12 C13 -175.6(9) . . . . ?
N2 C11 C12 C20 0.6(14) . . . . ?
N2 C11 C16 C15 179.0(8) . . . . ?
N2 C11 C16 C17 0.2(13) . . . . ?
N3 C24 C25 C26 -174.5(7) . . . . ?
N3 C24 C29 C28 178.1(7) . . . . ?
N3 C24 C33 C32 175.7(7) . . . . ?
C1 N1 C8 C3 1.7(10) . . . . ?
C1 N1 C8 C7 179.9(9) . . . . ?
C1 N1 C9 C10 116.8(8) . . . . ?
C1 C2 C3 C4 -178.7(10) . . . . ?
C1 C2 C3 C8 1.0(10) . . . . ?
C1 C2 C23 N3 1.6(13) . . . . ?
C2 C3 C4 C5 178.3(10) . . . . ?
C2 C3 C8 N1 -1.5(9) . . . . ?
C2 C3 C8 C7 -180.0(8) . . . . ?
C3 C2 C23 N3 177.1(8) . . . . ?
C3 C4 C5 C6 2.7(15) . . . . ?
C4 C3 C8 N1 178.2(8) . . . . ?
C4 C3 C8 C7 -0.2(14) . . . . ?
C4 C5 C6 C7 -2.5(17) . . . . ?
C5 C6 C7 C8 0.9(16) . . . . ?
C6 C7 C8 N1 -177.6(9) . . . . ?
C6 C7 C8 C3 0.5(14) . . . . ?
C8 N1 C1 Lu1 176.0(8) . . . . ?
C8 N1 C1 C2 -1.0(9) . . . . ?
C8 N1 C9 C10 -71.6(10) . . . . ?
C8 C3 C4 C5 -1.3(14) . . . . ?
C9 N1 C1 Lu1 -11.4(14) . . . . ?
C9 N1 C1 C2 171.7(7) . . . . ?
C9 N1 C8 C3 -170.7(7) . . . . ?
C9 N1 C8 C7 7.6(14) . . . . ?
C10 N2 C11 C12 -94.9(10) . . . . ?
C10 N2 C11 C16 90.3(10) . . . . ?
C11 N2 C10 Lu1 -175.0(8) . . . 2_666 ?
C11 N2 C10 O1 175.5(7) . . . . ?
C11 N2 C10 C9 -9.2(12) . . . . ?
C11 C12 C13 C14 -3.9(18) . . . . ?
C11 C12 C20 C21 -114.7(11) . . . . ?
C11 C12 C20 C22 123.7(11) . . . . ?
C11 C16 C17 C18 -106(3) . . . . ?
C11 C16 C17 C19 123(3) . . . . ?
C11 C16 C17 C18A -115.8(13) . . . . ?
C11 C16 C17 C19A 121.3(17) . . . . ?
C12 C11 C16 C15 4.3(14) . . . . ?
C12 C11 C16 C17 -174.5(9) . . . . ?
C12 C13 C14 C15 6(2) . . . . ?
C13 C12 C20 C21 61.5(14) . . . . ?
C13 C12 C20 C22 -60.1(14) . . . . ?
C13 C14 C15 C16 -2(2) . . . . ?
C14 C15 C16 C11 -2.7(16) . . . . ?
C14 C15 C16 C17 176.1(11) . . . . ?
C15 C16 C17 C18 75(3) . . . . ?
C15 C16 C17 C19 -56(3) . . . . ?
C15 C16 C17 C18A 65.4(14) . . . . ?
C15 C16 C17 C19A -57.5(19) . . . . ?
C16 C11 C12 C13 -1.0(15) . . . . ?
C16 C11 C12 C20 175.3(9) . . . . ?
C20 C12 C13 C14 179.7(12) . . . . ?
C23 N3 C24 C25 -121.2(8) . . . . ?
C23 N3 C24 C29 -0.2(11) . . . . ?
C23 N3 C24 C33 120.7(8) . . . . ?
C23 C2 C3 C4 5.4(16) . . . . ?
C23 C2 C3 C8 -174.9(8) . . . . ?
C24 N3 C23 C2 -174.0(7) . . . . ?
C24 C25 C26 C27 -61.2(10) . . . . ?
C24 C25 C26 C31 58.8(10) . . . . ?
C25 C24 C29 C28 -60.1(10) . . . . ?
C25 C24 C33 C32 57.6(10) . . . . ?
C25 C26 C27 C28 61.5(11) . . . . ?
C25 C26 C31 C32 -60.7(10) . . . . ?
C26 C27 C28 C29 -62.7(11) . . . . ?
C26 C27 C28 C30 58.8(10) . . . . ?
C26 C31 C32 C30 -57.5(11) . . . . ?
C26 C31 C32 C33 62.4(11) . . . . ?
C27 C26 C31 C32 56.8(10) . . . . ?
C27 C28 C29 C24 62.0(10) . . . . ?
C27 C28 C30 C32 -59.3(10) . . . . ?
C28 C30 C32 C31 58.6(11) . . . . ?
C28 C30 C32 C33 -61.3(10) . . . . ?
C29 C24 C25 C26 60.2(10) . . . . ?
C29 C24 C33 C32 -59.4(10) . . . . ?
C29 C28 C30 C32 60.5(10) . . . . ?
C30 C28 C29 C24 -59.9(10) . . . . ?
C30 C32 C33 C24 61.1(10) . . . . ?
C31 C26 C27 C28 -56.6(10) . . . . ?
C31 C32 C33 C24 -60.1(11) . . . . ?
C33 C24 C25 C26 -57.4(9) . . . . ?
C33 C24 C29 C28 57.8(9) . . . . ?
C35 Si1 C34 Lu1 -26.3(8) . . . . ?
C36 Si1 C34 Lu1 -147.4(7) . . . . ?
C37 Si1 C34 Lu1 94.3(7) . . . . ?
C56 C57 C58 C59 0.1(3) . . . . ?
C57 C56 C61 C60 -0.1(7) . . . . ?
C57 C58 C59 C60 -0.1(7) . . . . ?
C58 C59 C60 C61 0.0(9) . . . . ?
C59 C60 C61 C56 0.1(9) . . . . ?
C61 C56 C57 C58 0.1(3) . . . . ?
C62 C56 C57 C58 -180.0(3) . . . . ?
C62 C56 C61 C60 179.9(5) . . . . ?
C56A C57A C58A C59A 0.0(3) . . . . ?
C57A C56A C61A C60A 0.0(3) . . . . ?
C57A C58A C59A C60A 0.0(4) . . . . ?
C58A C59A C60A C61A 0.0(4) . . . . ?
C59A C60A C61A C56A 0.0(4) . . . . ?
C61A C56A C57A C58A 0.0(2) . . . . ?
C62A C56A C57A C58A 180.0(2) . . . . ?
C62A C56A C61A C60A -180.0(3) . . . . ?
C38A P1 O2 Lu1 -173.3(16) . . . . ?
C38A P1 C44A C45A 85(2) . . . . ?
C38A P1 C44A C49A -96(2) . . . . ?
C38A P1 C50A C51A -173(2) . . . . ?
C38A P1 C50A C55A 18(3) . . . . ?
C38A C39A C40A C41A -4(4) . . . . ?
C39A C38A C43A C42A -8(4) . . . . ?
C39A C40A C41A C42A 2(3) . . . . ?
C40A C41A C42A C43A -3(3) . . . . ?
C41A C42A C43A C38A 6(3) . . . . ?
C43A C38A C39A C40A 7(4) . . . . ?
C44A P1 O2 Lu1 69.0(18) . . . . ?
C44A P1 C38A C39A -28(3) . . . . ?
C44A P1 C38A C43A 145(2) . . . . ?
C44A P1 C50A C51A -61(3) . . . . ?
C44A P1 C50A C55A 130(2) . . . . ?
C44A C45A C46A C47A -4(3) . . . . ?
C45A C44A C49A C48A -10(3) . . . . ?
C45A C46A C47A C48A 0(3) . . . . ?
C46A C47A C48A C49A -1(4) . . . . ?
C47A C48A C49A C44A 6(4) . . . . ?
C49A C44A C45A C46A 9(3) . . . . ?
C50A P1 O2 Lu1 -51.5(17) . . . . ?
C50A P1 C38A C39A 87(3) . . . . ?
C50A P1 C38A C43A -101(2) . . . . ?
C50A P1 C44A C45A -30(3) . . . . ?
C50A P1 C44A C49A 148.6(19) . . . . ?
C50A C51A C52A C53A 7(3) . . . . ?
C51A C50A C55A C54A 8(4) . . . . ?
C51A C52A C53A C54A -1(3) . . . . ?
C52A C53A C54A C55A -2(3) . . . . ?
C53A C54A C55A C50A -2(3) . . . . ?
C55A C50A C51A C52A -11(4) . . . . ?

_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_4-Dy
_database_code_depnum_ccdc_archive 'CCDC 2258674'
loop_
_audit_author_name
_audit_author_address
'Jianwu Wen'
;Anhui normal university
China
;
_audit_update_record             
;
2026-02-16 deposited with the CCDC.	2026-03-05 downloaded from the CCDC.
;
_audit_creation_date             2026-02-14
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2025/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C82 H108 Dy2 N6 O6, 2(C6 H5 Cl)'
_chemical_formula_sum            'C94 H118 Cl2 Dy2 N6 O6'
_chemical_formula_weight         1823.84
_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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/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                   15.8687(8)
_cell_length_b                   13.0193(7)
_cell_length_c                   22.0001(10)
_cell_angle_alpha                90
_cell_angle_beta                 104.730(2)
_cell_angle_gamma                90
_cell_volume                     4395.8(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9735
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.33
_cell_measurement_theta_min      2.57
_shelx_estimated_absorpt_T_max   0.726
_shelx_estimated_absorpt_T_min   0.703
_exptl_absorpt_coefficient_mu    1.803
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4438
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1264 before and 0.0671 after correction.
The Ratio of minimum to maximum transmission is 0.5952.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.378
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1876
_exptl_crystal_mounting_method   
;
 Crystals were removed from the crystallisation vial and immediately coated
 with PDMS (polydimethylsiloxane/Dimethicone, CAS: 9006-65-9 on a glass slide.
 A suitable single crystal was selected and mounted on a glass fiber using
 vacuum silicone grease as adhesive. The glass fiber with single crystal was
 mounted on copper pin with solid paraffin. Operator: DJ_Tokyo.
;
_exptl_crystal_recrystallization_method 
;
 The crystals were growth by means of evaporation of a mixture
 of n-hexane and chlorobenzene at RT.
;
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.19
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1301
_diffrn_reflns_av_unetI/netI     0.0504
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            129853
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.535
_diffrn_reflns_theta_min         2.566
_diffrn_ambient_temperature      298(2)
_diffrn_detector                 'Bruker PHOTON-II area detector'
_diffrn_detector_area_resol_mean 7.4
_diffrn_detector_type            'CMOS-PHOTONII area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker PHOTON-II area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6722
_reflns_number_total             10118
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2016)'
_computing_data_collection       'Bruker D8 Venture diffractometer'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2025/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.796
_refine_diff_density_min         -0.917
_refine_diff_density_rms         0.101
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     720
_refine_ls_number_reflns         10118
_refine_ls_number_restraints     963
_refine_ls_R_factor_all          0.1017
_refine_ls_R_factor_gt           0.0502
_refine_ls_restrained_S_all      1.081
_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)+(0.0234P)²+16.6992P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0908
_refine_ls_wR_factor_ref         0.1144
_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
 C47-C46 = C46-C45 = C47-C42 = C43-C42 = C44-C43 = C45-C44
 1.395 with sigma of 0.01
 C36-C35 = C37-C36 = C35-C34 = C40-C39 = C39-C38 = C41-C40
 1.54 with sigma of 0.01
 C25-C24 = C33-C24 = C29-C24 = C33-C31 = C31-C30 = C29-C28 = C32-C31 = C32-C26
 = C26-C25 = C27-C26 = C28-C27 = C30-C28
 1.54 with sigma of 0.01
 O3-C38 = O3-C41
 1.43 with sigma of 0.01
 Cl1-C47 \\sim Cl1-C43
 with sigma of 0.01
 C42-C44 \\sim C43-C45 \\sim C44-C46 \\sim C45-C47 \\sim C46-C42 \\sim C47-C43
 with sigma of 0.01
3. Restrained planarity
 C42, C43, C44, C45, C46, C47, Cl1
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
N3 \\sim C24 \\sim C25 \\sim C26 \\sim C27 \\sim C28 \\sim C29 \\sim C30 \\sim
C31 \\sim C32 \\sim C33 \\sim C25A \\sim C26A \\sim C27A \\sim C28A \\sim C29A
\\sim C30A \\sim C31A \\sim C32A \\sim C33A: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
O2 \\sim C34 \\sim C35 \\sim C36 \\sim C37 \\sim C34A \\sim C35A \\sim C36A
\\sim C37A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
C42 \\sim C43 \\sim C44 \\sim C45 \\sim C46 \\sim C47 \\sim Cl1 \\sim C42A
\\sim C43A \\sim C44A \\sim C45A \\sim C46A \\sim C47A \\sim Cl1A: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
O3 \\sim C38 \\sim C39 \\sim C40 \\sim C41 \\sim C38A \\sim C39A \\sim C40A
\\sim C41A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
Uanis(C24) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Same fragment restrains
{O2, C34A, C35A, C36A, C37A} sigma for 1-2: 0.01, 1-3: 0.01
as in
{O2, C34, C35, C36, C37}
{O3, C38A, C39A, C40A, C41A} sigma for 1-2: 0.01, 1-3: 0.01
as in
{O3, C38, C39, C40, C41}
{C24, C25A, C26A, C27A, C28A, C29A, C30A, C31A, C32A, C33A} sigma for 1-2:
0.01, 1-3: 0.01
as in
{C24, C25, C26, C27, C28, C29, C30, C31, C32, C33}
{C42A, C43A, C44A, C45A, C46A, C47A, Cl1A} sigma for 1-2: 0.01, 1-3: 0.01
as in
{C42, C43, C44, C45, C46, C47, Cl1}
6. Others
 Sof(C25A)=Sof(H25C)=Sof(H25D)=Sof(C26A)=Sof(H26A)=Sof(C27A)=Sof(H27C)=
 Sof(H27D)=Sof(C28A)=Sof(H28A)=Sof(C29A)=Sof(H29C)=Sof(H29D)=Sof(C30A)=
 Sof(H30C)=Sof(H30D)=Sof(C31A)=Sof(H31A)=Sof(C32A)=Sof(H32C)=Sof(H32D)=
 Sof(C33A)=Sof(H33C)=Sof(H33D)=1-FVAR(1)
 Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(C26)=Sof(H26)=Sof(C27)=Sof(H27A)=Sof(H27B)=
 Sof(C28)=Sof(H28)=Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(C30)=Sof(H30A)=Sof(H30B)=
 Sof(C31)=Sof(H31)=Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(C33)=Sof(H33A)=Sof(H33B)=
 FVAR(1)
 Sof(C34A)=Sof(H34C)=Sof(H34D)=Sof(C35A)=Sof(H35C)=Sof(H35D)=Sof(C36A)=
 Sof(H36C)=Sof(H36D)=Sof(C37A)=Sof(H37C)=Sof(H37D)=1-FVAR(2)
 Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(C36)=Sof(H36A)=
 Sof(H36B)=Sof(C37)=Sof(H37A)=Sof(H37B)=FVAR(2)
 Sof(C38A)=Sof(H38C)=Sof(H38D)=Sof(C39A)=Sof(H39C)=Sof(H39D)=Sof(C40A)=
 Sof(H40C)=Sof(H40D)=Sof(C41A)=Sof(H41C)=Sof(H41D)=1-FVAR(3)
 Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(C40)=Sof(H40A)=
 Sof(H40B)=Sof(C41)=Sof(H41A)=Sof(H41B)=FVAR(3)
 Sof(C42A)=Sof(C43A)=Sof(H43A)=Sof(C44A)=Sof(H44A)=Sof(C45A)=Sof(H45A)=
 Sof(C46A)=Sof(H46A)=Sof(C47A)=Sof(H47A)=Sof(Cl1A)=1-FVAR(4)
 Sof(C42)=Sof(C43)=Sof(H43)=Sof(C44)=Sof(H44)=Sof(C45)=Sof(H45)=Sof(C46)=
 Sof(H46)=Sof(C47)=Sof(H47)=Sof(Cl1)=FVAR(4)
7.a Ternary CH refined with riding coordinates:
 C17(H17), C20(H20), C26(H26), C28(H28), C31(H31), C26A(H26A), C28A(H28A),
 C31A(H31A)
7.b Secondary CH2 refined with riding coordinates:
 C34(H34A,H34B), C35(H35A,H35B), C36(H36A,H36B), C37(H37A,H37B), C38(H38A,
 H38B), C39(H39A,H39B), C40(H40A,H40B), C41(H41A,H41B), C25(H25A,H25B),
 C27(H27A,H27B), C29(H29A,H29B), C30(H30A,H30B), C32(H32A,H32B), C33(H33A,H33B),
  C25A(H25C,H25D), C27A(H27C,H27D), C29A(H29C,H29D), C30A(H30C,H30D), C32A(H32C,
 H32D), C33A(H33C,H33D), C34A(H34C,H34D), C35A(H35C,H35D), C36A(H36C,H36D),
 C37A(H37C,H37D), C38A(H38C,H38D), C39A(H39C,H39D), C40A(H40C,H40D), C41A(H41C,
 H41D)
7.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C13(H13), C14(H14), C15(H15),
 C23(H23), C43(H43), C44(H44), C45(H45), C46(H46), C47(H47), C43A(H43A),
 C44A(H44A), C45A(H45A), C46A(H46A), C47A(H47A)
7.d Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C21(H21A,H21B,H21C), C22(H22A,H22B,
 H22C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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
Dy1 Dy 0.62021(2) 0.45765(2) 0.52987(2) 0.04171(9) Uani 1 1 d . . . . .
O1 O 0.5044(2) 0.5396(3) 0.55065(15) 0.0436(9) Uani 1 1 d . . . . .
O2 O 0.5764(3) 0.3122(4) 0.5808(2) 0.0748(14) Uani 1 1 d D U . . .
C34 C 0.6355(11) 0.2283(11) 0.6011(8) 0.090(3) Uani 0.429(10) 1 d D U P A 1
H34A H 0.687825 0.250207 0.631741 0.108 Uiso 0.429(10) 1 calc R U P A 1
H34B H 0.651464 0.195633 0.565956 0.108 Uiso 0.429(10) 1 calc R U P A 1
C35 C 0.5797(13) 0.1578(10) 0.6303(8) 0.101(3) Uani 0.429(10) 1 d D U P A 1
H35A H 0.611807 0.099979 0.652635 0.121 Uiso 0.429(10) 1 calc R U P A 1
H35B H 0.527099 0.134597 0.600472 0.121 Uiso 0.429(10) 1 calc R U P A 1
C36 C 0.5626(13) 0.2449(13) 0.6753(6) 0.099(3) Uani 0.429(10) 1 d D U P A 1
H36A H 0.525600 0.222468 0.701664 0.119 Uiso 0.429(10) 1 calc R U P A 1
H36B H 0.615992 0.274587 0.700837 0.119 Uiso 0.429(10) 1 calc R U P A 1
C37 C 0.5151(12) 0.3168(14) 0.6219(8) 0.090(3) Uani 0.429(10) 1 d D U P A 1
H37A H 0.457838 0.290926 0.600753 0.108 Uiso 0.429(10) 1 calc R U P A 1
H37B H 0.509823 0.385958 0.636945 0.108 Uiso 0.429(10) 1 calc R U P A 1
O3 O 0.6722(3) 0.6247(4) 0.5073(3) 0.0749(13) Uani 1 1 d D U . . .
C38 C 0.6341(6) 0.7128(6) 0.5304(7) 0.086(3) Uani 0.766(11) 1 d D U P B 1
H38A H 0.610566 0.693196 0.565301 0.103 Uiso 0.766(11) 1 calc R U P B 1
H38B H 0.587391 0.741342 0.497366 0.103 Uiso 0.766(11) 1 calc R U P B 1
C39 C 0.7049(8) 0.7890(9) 0.5510(8) 0.111(3) Uani 0.766(11) 1 d D U P B 1
H39A H 0.721474 0.793987 0.596484 0.133 Uiso 0.766(11) 1 calc R U P B 1
H39B H 0.685746 0.856165 0.533813 0.133 Uiso 0.766(11) 1 calc R U P B 1
C40 C 0.7821(7) 0.7521(8) 0.5269(7) 0.101(3) Uani 0.766(11) 1 d D U P B 1
H40A H 0.789634 0.794979 0.492622 0.121 Uiso 0.766(11) 1 calc R U P B 1
H40B H 0.835504 0.753058 0.560266 0.121 Uiso 0.766(11) 1 calc R U P B 1
C41 C 0.7586(6) 0.6450(7) 0.5049(7) 0.089(3) Uani 0.766(11) 1 d D U P B 1
H41A H 0.763829 0.636882 0.462184 0.107 Uiso 0.766(11) 1 calc R U P B 1
H41B H 0.797952 0.596741 0.531499 0.107 Uiso 0.766(11) 1 calc R U P B 1
N1 N 0.6184(3) 0.5762(4) 0.6726(2) 0.0497(12) Uani 1 1 d . . . . .
N2 N 0.3928(3) 0.6221(4) 0.5718(2) 0.0441(11) Uani 1 1 d . . . . .
N3 N 0.7839(3) 0.4075(4) 0.5917(2) 0.0503(12) Uani 1 1 d . U . . .
C1 C 0.6617(4) 0.5224(5) 0.6361(3) 0.0527(16) Uani 1 1 d . . . . .
C2 C 0.7440(4) 0.4982(5) 0.6748(3) 0.0501(15) Uani 1 1 d . . . . .
C3 C 0.7516(4) 0.5389(5) 0.7365(3) 0.0529(15) Uani 1 1 d . . . . .
C4 C 0.8145(4) 0.5402(6) 0.7941(3) 0.069(2) Uani 1 1 d . . . . .
H4 H 0.867939 0.507998 0.798201 0.083 Uiso 1 1 calc R U . . .
C5 C 0.7966(6) 0.5895(7) 0.8445(3) 0.083(3) Uani 1 1 d . . . . .
H5 H 0.838462 0.589542 0.882742 0.099 Uiso 1 1 calc R U . . .
C6 C 0.7187(6) 0.6388(6) 0.8402(3) 0.079(2) Uani 1 1 d . . . . .
H6 H 0.709397 0.672480 0.875185 0.095 Uiso 1 1 calc R U . . .
C7 C 0.6541(5) 0.6390(5) 0.7846(3) 0.0617(18) Uani 1 1 d . . . . .
H7 H 0.601035 0.671635 0.781511 0.074 Uiso 1 1 calc R U . . .
C8 C 0.6715(4) 0.5885(5) 0.7336(3) 0.0501(15) Uani 1 1 d . . . . .
C9 C 0.5313(4) 0.6119(5) 0.6528(3) 0.0532(16) Uani 1 1 d . . . . .
H9 H 0.509394 0.650400 0.680960 0.064 Uiso 1 1 calc R U . . .
C10 C 0.4781(4) 0.5933(4) 0.5952(2) 0.0417(13) Uani 1 1 d . . . . .
C11 C 0.3556(4) 0.6763(5) 0.6154(3) 0.0489(15) Uani 1 1 d . . . . .
C12 C 0.3100(4) 0.6208(5) 0.6524(3) 0.0548(16) Uani 1 1 d . . . . .
C13 C 0.2702(5) 0.6749(6) 0.6916(3) 0.078(2) Uani 1 1 d . . . . .
H13 H 0.239795 0.638925 0.715838 0.093 Uiso 1 1 calc R U . . .
C14 C 0.2742(6) 0.7801(7) 0.6958(4) 0.089(3) Uani 1 1 d . . . . .
H14 H 0.245932 0.814803 0.721831 0.107 Uiso 1 1 calc R U . . .
C15 C 0.3201(6) 0.8331(6) 0.6616(4) 0.081(2) Uani 1 1 d . . . . .
H15 H 0.323959 0.904121 0.665580 0.098 Uiso 1 1 calc R U . . .
C16 C 0.3615(5) 0.7842(5) 0.6206(3) 0.0601(17) Uani 1 1 d . . . . .
C17 C 0.4132(6) 0.8463(5) 0.5847(4) 0.074(2) Uani 1 1 d . . . . .
H17 H 0.429995 0.799810 0.554753 0.089 Uiso 1 1 calc R U . . .
C18 C 0.4969(7) 0.8890(8) 0.6276(5) 0.122(4) Uani 1 1 d . . . . .
H18A H 0.482738 0.940315 0.654736 0.183 Uiso 1 1 calc R U . . .
H18B H 0.531944 0.919077 0.602594 0.183 Uiso 1 1 calc R U . . .
H18C H 0.528762 0.834321 0.652577 0.183 Uiso 1 1 calc R U . . .
C19 C 0.3604(7) 0.9340(6) 0.5466(4) 0.102(3) Uani 1 1 d . . . . .
H19A H 0.308376 0.906751 0.518992 0.152 Uiso 1 1 calc R U . . .
H19B H 0.394743 0.967472 0.522326 0.152 Uiso 1 1 calc R U . . .
H19C H 0.344966 0.982676 0.574767 0.152 Uiso 1 1 calc R U . . .
C20 C 0.3072(5) 0.5053(6) 0.6521(3) 0.0654(19) Uani 1 1 d . . . . .
H20 H 0.328602 0.482131 0.616372 0.079 Uiso 1 1 calc R U . . .
C21 C 0.3675(6) 0.4600(7) 0.7113(4) 0.094(3) Uani 1 1 d . . . . .
H21A H 0.425949 0.483661 0.715062 0.141 Uiso 1 1 calc R U . . .
H21B H 0.366058 0.386412 0.708558 0.141 Uiso 1 1 calc R U . . .
H21C H 0.348585 0.481440 0.747384 0.141 Uiso 1 1 calc R U . . .
C22 C 0.2160(5) 0.4626(7) 0.6430(4) 0.094(3) Uani 1 1 d . . . . .
H22A H 0.193045 0.483351 0.677492 0.140 Uiso 1 1 calc R U . . .
H22B H 0.217873 0.388961 0.641332 0.140 Uiso 1 1 calc R U . . .
H22C H 0.179234 0.488379 0.604418 0.140 Uiso 1 1 calc R U . . .
C23 C 0.8028(4) 0.4413(5) 0.6495(3) 0.0541(16) Uani 1 1 d . . . . .
H23 H 0.857787 0.427210 0.675242 0.065 Uiso 1 1 calc R U . . .
C24 C 0.8533(3) 0.3548(5) 0.5735(3) 0.0579(14) Uani 1 1 d D U . . .
C25 C 0.8895(6) 0.2599(7) 0.6130(4) 0.079(2) Uani 0.791(5) 1 d D U P C 1
H25A H 0.841742 0.213888 0.613883 0.095 Uiso 0.791(5) 1 calc R U P C 1
H25B H 0.916111 0.281219 0.655780 0.095 Uiso 0.791(5) 1 calc R U P C 1
C26 C 0.9572(6) 0.2017(8) 0.5872(5) 0.091(2) Uani 0.791(5) 1 d D U P C 1
H26 H 0.979098 0.142447 0.614096 0.110 Uiso 0.791(5) 1 calc R U P C 1
C27 C 1.0323(6) 0.2742(8) 0.5859(5) 0.090(2) Uani 0.791(5) 1 d D U P C 1
H27A H 1.059972 0.296930 0.628251 0.108 Uiso 0.791(5) 1 calc R U P C 1
H27B H 1.075495 0.238098 0.569730 0.108 Uiso 0.791(5) 1 calc R U P C 1
C28 C 0.9994(5) 0.3670(7) 0.5446(4) 0.080(2) Uani 0.791(5) 1 d D U P C 1
H28 H 1.048047 0.413158 0.544253 0.096 Uiso 0.791(5) 1 calc R U P C 1
C29 C 0.9309(5) 0.4240(6) 0.5703(4) 0.073(2) Uani 0.791(5) 1 d D U P C 1
H29A H 0.909611 0.482585 0.543622 0.088 Uiso 0.791(5) 1 calc R U P C 1
H29B H 0.958261 0.449599 0.612096 0.088 Uiso 0.791(5) 1 calc R U P C 1
C30 C 0.9582(6) 0.3290(8) 0.4785(4) 0.086(2) Uani 0.791(5) 1 d D U P C 1
H30A H 1.001488 0.292553 0.462617 0.103 Uiso 0.791(5) 1 calc R U P C 1
H30B H 0.938182 0.387268 0.451135 0.103 Uiso 0.791(5) 1 calc R U P C 1
C31 C 0.8815(6) 0.2577(7) 0.4776(5) 0.087(2) Uani 0.791(5) 1 d D U P C 1
H31 H 0.854319 0.234750 0.434648 0.104 Uiso 0.791(5) 1 calc R U P C 1
C32 C 0.9144(7) 0.1655(8) 0.5205(5) 0.095(2) Uani 0.791(5) 1 d D U P C 1
H32A H 0.865898 0.120390 0.521132 0.114 Uiso 0.791(5) 1 calc R U P C 1
H32B H 0.956176 0.126900 0.504286 0.114 Uiso 0.791(5) 1 calc R U P C 1
C33 C 0.8150(5) 0.3166(8) 0.5051(4) 0.076(2) Uani 0.791(5) 1 d D U P C 1
H33A H 0.765779 0.271933 0.504374 0.091 Uiso 0.791(5) 1 calc R U P C 1
H33B H 0.793549 0.375239 0.478527 0.091 Uiso 0.791(5) 1 calc R U P C 1
C42 C 0.8865(10) -0.1141(12) 0.6845(5) 0.182(4) Uani 0.613(7) 1 d D U P D 1
C43 C 0.9589(12) -0.1024(15) 0.6619(11) 0.178(4) Uani 0.613(7) 1 d D U P D 1
H43 H 0.968405 -0.041020 0.643071 0.213 Uiso 0.613(7) 1 calc R U P D 1
C44 C 1.0180(14) -0.1831(17) 0.6674(13) 0.177(4) Uani 0.613(7) 1 d D U P D 1
H44 H 1.067225 -0.175461 0.652152 0.212 Uiso 0.613(7) 1 calc R U P D 1
C45 C 1.0043(14) -0.2727(15) 0.6948(11) 0.181(4) Uani 0.613(7) 1 d D U P D 1
H45 H 1.044026 -0.326292 0.698315 0.217 Uiso 0.613(7) 1 calc R U P D 1
C46 C 0.9304(16) -0.2846(13) 0.7179(12) 0.180(4) Uani 0.613(7) 1 d D U P D 1
H46 H 0.920750 -0.346015 0.736598 0.216 Uiso 0.613(7) 1 calc R U P D 1
C47 C 0.8722(14) -0.2049(12) 0.7126(11) 0.178(4) Uani 0.613(7) 1 d D U P D 1
H47 H 0.823158 -0.212223 0.728063 0.214 Uiso 0.613(7) 1 calc R U P D 1
Cl1 Cl 0.8191(6) -0.0232(7) 0.6784(4) 0.244(4) Uani 0.613(7) 1 d D U P D 1
C42A C 0.973(2) -0.257(2) 0.705(2) 0.180(4) Uani 0.387(7) 1 d D U P D 2
C43A C 1.006(3) -0.188(2) 0.670(2) 0.178(4) Uani 0.387(7) 1 d D U P D 2
H43A H 1.058587 -0.199769 0.659608 0.213 Uiso 0.387(7) 1 calc R U P D 2
C44A C 0.958(3) -0.098(2) 0.6495(19) 0.180(4) Uani 0.387(7) 1 d D U P D 2
H44A H 0.974894 -0.055044 0.620731 0.216 Uiso 0.387(7) 1 calc R U P D 2
C45A C 0.889(2) -0.073(2) 0.6713(18) 0.182(4) Uani 0.387(7) 1 d D U P D 2
H45A H 0.864329 -0.008479 0.663681 0.218 Uiso 0.387(7) 1 calc R U P D 2
C46A C 0.854(2) -0.146(2) 0.7057(18) 0.184(5) Uani 0.387(7) 1 d D U P D 2
H46A H 0.804428 -0.130667 0.719148 0.220 Uiso 0.387(7) 1 calc R U P D 2
C47A C 0.895(2) -0.239(2) 0.719(2) 0.178(4) Uani 0.387(7) 1 d D U P D 2
H47A H 0.869474 -0.290092 0.737805 0.213 Uiso 0.387(7) 1 calc R U P D 2
Cl1A Cl 1.0150(9) -0.3674(10) 0.7161(6) 0.227(5) Uani 0.387(7) 1 d D U P D 2
C25A C 0.8174(11) 0.2431(10) 0.5649(10) 0.075(3) Uani 0.209(5) 1 d D U P C 2
H25C H 0.813046 0.216794 0.605206 0.090 Uiso 0.209(5) 1 calc R U P C 2
H25D H 0.759206 0.243975 0.536943 0.090 Uiso 0.209(5) 1 calc R U P C 2
C26A C 0.8750(14) 0.1711(11) 0.5378(11) 0.087(3) Uani 0.209(5) 1 d D U P C 2
H26A H 0.850504 0.101618 0.533763 0.104 Uiso 0.209(5) 1 calc R U P C 2
C27A C 0.9668(14) 0.1698(14) 0.5814(12) 0.089(3) Uani 0.209(5) 1 d D U P C 2
H27C H 0.964936 0.142877 0.622122 0.107 Uiso 0.209(5) 1 calc R U P C 2
H27D H 1.003660 0.124990 0.564005 0.107 Uiso 0.209(5) 1 calc R U P C 2
C28A C 1.0053(9) 0.2775(18) 0.5892(10) 0.087(3) Uani 0.209(5) 1 d D U P C 2
H28A H 1.063892 0.275951 0.617538 0.104 Uiso 0.209(5) 1 calc R U P C 2
C29A C 0.9460(8) 0.3485(16) 0.6160(8) 0.079(3) Uani 0.209(5) 1 d D U P C 2
H29C H 0.943555 0.323332 0.657042 0.095 Uiso 0.209(5) 1 calc R U P C 2
H29D H 0.971054 0.416826 0.621474 0.095 Uiso 0.209(5) 1 calc R U P C 2
C30A C 1.0093(12) 0.3164(19) 0.5250(11) 0.085(3) Uani 0.209(5) 1 d D U P C 2
H30C H 1.046982 0.271982 0.508183 0.102 Uiso 0.209(5) 1 calc R U P C 2
H30D H 1.034069 0.384888 0.529115 0.102 Uiso 0.209(5) 1 calc R U P C 2
C31A C 0.9189(14) 0.3191(18) 0.4794(8) 0.082(3) Uani 0.209(5) 1 d D U P C 2
H31A H 0.922301 0.344817 0.438194 0.098 Uiso 0.209(5) 1 calc R U P C 2
C32A C 0.8797(17) 0.2108(18) 0.4735(9) 0.086(3) Uani 0.209(5) 1 d D U P C 2
H32C H 0.821697 0.212278 0.445365 0.103 Uiso 0.209(5) 1 calc R U P C 2
H32D H 0.915326 0.164925 0.455760 0.103 Uiso 0.209(5) 1 calc R U P C 2
C33A C 0.8604(13) 0.3899(14) 0.5081(7) 0.077(3) Uani 0.209(5) 1 d D U P C 2
H33C H 0.883868 0.459064 0.511355 0.092 Uiso 0.209(5) 1 calc R U P C 2
H33D H 0.802502 0.392016 0.479833 0.092 Uiso 0.209(5) 1 calc R U P C 2
C34A C 0.6046(10) 0.2078(9) 0.5794(6) 0.089(3) Uani 0.571(10) 1 d D U P A 2
H34C H 0.655022 0.202759 0.562229 0.107 Uiso 0.571(10) 1 calc R U P A 2
H34D H 0.558369 0.164492 0.555199 0.107 Uiso 0.571(10) 1 calc R U P A 2
C35A C 0.6273(9) 0.1801(11) 0.6486(6) 0.100(3) Uani 0.571(10) 1 d D U P A 2
H35C H 0.674132 0.221449 0.673805 0.120 Uiso 0.571(10) 1 calc R U P A 2
H35D H 0.639331 0.107567 0.656335 0.120 Uiso 0.571(10) 1 calc R U P A 2
C36A C 0.5338(10) 0.2131(10) 0.6554(7) 0.096(3) Uani 0.571(10) 1 d D U P A 2
H36C H 0.486681 0.178820 0.625473 0.115 Uiso 0.571(10) 1 calc R U P A 2
H36D H 0.527326 0.204498 0.697749 0.115 Uiso 0.571(10) 1 calc R U P A 2
C37A C 0.5442(11) 0.3265(9) 0.6384(7) 0.090(3) Uani 0.571(10) 1 d D U P A 2
H37C H 0.489193 0.363065 0.629358 0.107 Uiso 0.571(10) 1 calc R U P A 2
H37D H 0.586534 0.362034 0.671264 0.107 Uiso 0.571(10) 1 calc R U P A 2
C38A C 0.6256(15) 0.7138(13) 0.4770(17) 0.092(4) Uani 0.234(11) 1 d D U P B 2
H38C H 0.567032 0.715181 0.482789 0.111 Uiso 0.234(11) 1 calc R U P B 2
H38D H 0.621878 0.712895 0.432295 0.111 Uiso 0.234(11) 1 calc R U P B 2
C39A C 0.676(2) 0.8042(10) 0.507(2) 0.095(3) Uani 0.234(11) 1 d D U P B 2
H39C H 0.644068 0.839934 0.533047 0.114 Uiso 0.234(11) 1 calc R U P B 2
H39D H 0.685003 0.851456 0.475282 0.114 Uiso 0.234(11) 1 calc R U P B 2
C40A C 0.763(2) 0.7651(17) 0.5474(19) 0.098(3) Uani 0.234(11) 1 d D U P B 2
H40C H 0.811297 0.796639 0.534587 0.118 Uiso 0.234(11) 1 calc R U P B 2
H40D H 0.769002 0.779764 0.591465 0.118 Uiso 0.234(11) 1 calc R U P B 2
C41A C 0.7607(10) 0.6522(16) 0.5358(17) 0.088(4) Uani 0.234(11) 1 d D U P B 2
H41C H 0.797475 0.634616 0.508223 0.105 Uiso 0.234(11) 1 calc R U P B 2
H41D H 0.781778 0.615505 0.575153 0.105 Uiso 0.234(11) 1 calc R U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 Dy1 3.8663(6) 3_666 ?
Dy1 O1 2.270(3) . ?
Dy1 O1 2.295(3) 3_666 ?
Dy1 O2 2.392(5) . ?
Dy1 O3 2.422(5) . ?
Dy1 N2 2.426(4) 3_666 ?
Dy1 N3 2.688(4) . ?
Dy1 C1 2.414(6) . ?
Dy1 C10 2.874(5) 3_666 ?
O1 C10 1.353(6) . ?
O2 C34 1.435(11) . ?
O2 C37 1.488(11) . ?
O2 C34A 1.434(11) . ?
O2 C37A 1.492(10) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 C35 1.526(9) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C36 1.573(9) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 C37 1.540(9) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
O3 C38 1.449(7) . ?
O3 C41 1.409(7) . ?
O3 C38A 1.445(11) . ?
O3 C41A 1.430(11) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 C39 1.481(8) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 C40 1.531(8) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 C41 1.492(8) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
N1 C1 1.374(7) . ?
N1 C8 1.400(7) . ?
N1 C9 1.418(7) . ?
N2 C10 1.373(7) . ?
N2 C11 1.434(7) . ?
N3 C23 1.305(7) . ?
N3 C24 1.438(7) . ?
C1 C2 1.401(8) . ?
C2 C3 1.434(8) . ?
C2 C23 1.412(8) . ?
C3 C4 1.401(8) . ?
C3 C8 1.412(9) . ?
C4 H4 0.9300 . ?
C4 C5 1.371(11) . ?
C5 H5 0.9300 . ?
C5 C6 1.374(11) . ?
C6 H6 0.9300 . ?
C6 C7 1.382(9) . ?
C7 H7 0.9300 . ?
C7 C8 1.388(8) . ?
C9 H9 0.9300 . ?
C9 C10 1.354(7) . ?
C11 C12 1.416(9) . ?
C11 C16 1.411(9) . ?
C12 C13 1.386(8) . ?
C12 C20 1.504(10) . ?
C13 H13 0.9300 . ?
C13 C14 1.373(11) . ?
C14 H14 0.9300 . ?
C14 C15 1.361(11) . ?
C15 H15 0.9300 . ?
C15 C16 1.396(9) . ?
C16 C17 1.510(10) . ?
C17 H17 0.9800 . ?
C17 C18 1.526(12) . ?
C17 C19 1.533(10) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20 0.9800 . ?
C20 C21 1.525(10) . ?
C20 C22 1.516(10) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23 0.9300 . ?
C24 C25 1.534(7) . ?
C24 C29 1.543(7) . ?
C24 C33 1.554(7) . ?
C24 C25A 1.555(11) . ?
C24 C29A 1.531(11) . ?
C24 C33A 1.543(11) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C26 1.536(8) . ?
C26 H26 0.9800 . ?
C26 C27 1.527(8) . ?
C26 C32 1.526(8) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C28 1.521(8) . ?
C28 H28 0.9800 . ?
C28 C29 1.536(8) . ?
C28 C30 1.519(8) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C31 1.527(8) . ?
C31 H31 0.9800 . ?
C31 C32 1.535(8) . ?
C31 C33 1.547(8) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C42 C43 1.371(8) . ?
C42 C47 1.380(8) . ?
C42 Cl1 1.58(2) . ?
C43 H43 0.9300 . ?
C43 C44 1.394(8) . ?
C44 H44 0.9300 . ?
C44 C45 1.356(8) . ?
C45 H45 0.9300 . ?
C45 C46 1.399(8) . ?
C46 H46 0.9300 . ?
C46 C47 1.374(8) . ?
C47 H47 0.9300 . ?
C42A C43A 1.373(11) . ?
C42A C47A 1.379(11) . ?
C42A Cl1A 1.58(2) . ?
C43A H43A 0.9300 . ?
C43A C44A 1.398(11) . ?
C44A H44A 0.9300 . ?
C44A C45A 1.346(11) . ?
C45A H45A 0.9300 . ?
C45A C46A 1.408(11) . ?
C46A H46A 0.9300 . ?
C46A C47A 1.369(11) . ?
C47A H47A 0.9300 . ?
C25A H25C 0.9700 . ?
C25A H25D 0.9700 . ?
C25A C26A 1.531(11) . ?
C26A H26A 0.9800 . ?
C26A C27A 1.528(12) . ?
C26A C32A 1.527(12) . ?
C27A H27C 0.9700 . ?
C27A H27D 0.9700 . ?
C27A C28A 1.521(12) . ?
C28A H28A 0.9800 . ?
C28A C29A 1.540(11) . ?
C28A C30A 1.517(12) . ?
C29A H29C 0.9700 . ?
C29A H29D 0.9700 . ?
C30A H30C 0.9700 . ?
C30A H30D 0.9700 . ?
C30A C31A 1.527(12) . ?
C31A H31A 0.9800 . ?
C31A C32A 1.533(12) . ?
C31A C33A 1.552(11) . ?
C32A H32C 0.9700 . ?
C32A H32D 0.9700 . ?
C33A H33C 0.9700 . ?
C33A H33D 0.9700 . ?
C34A H34C 0.9700 . ?
C34A H34D 0.9700 . ?
C34A C35A 1.516(11) . ?
C35A H35C 0.9700 . ?
C35A H35D 0.9700 . ?
C35A C36A 1.588(12) . ?
C36A H36C 0.9700 . ?
C36A H36D 0.9700 . ?
C36A C37A 1.542(11) . ?
C37A H37C 0.9700 . ?
C37A H37D 0.9700 . ?
C38A H38C 0.9700 . ?
C38A H38D 0.9700 . ?
C38A C39A 1.479(12) . ?
C39A H39C 0.9700 . ?
C39A H39D 0.9700 . ?
C39A C40A 1.532(12) . ?
C40A H40C 0.9700 . ?
C40A H40D 0.9700 . ?
C40A C41A 1.491(12) . ?
C41A H41C 0.9700 . ?
C41A H41D 0.9700 . ?

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 Dy1 Dy1 32.31(8) . 3_666 ?
O1 Dy1 Dy1 31.92(8) 3_666 3_666 ?
O1 Dy1 O1 64.24(14) . 3_666 ?
O1 Dy1 O2 86.04(16) . . ?
O1 Dy1 O2 94.46(17) 3_666 . ?
O1 Dy1 O3 87.43(16) . . ?
O1 Dy1 O3 95.70(16) 3_666 . ?
O1 Dy1 N2 56.00(13) 3_666 3_666 ?
O1 Dy1 N2 120.23(13) . 3_666 ?
O1 Dy1 N3 157.88(14) 3_666 . ?
O1 Dy1 N3 137.71(14) . . ?
O1 Dy1 C1 135.36(16) 3_666 . ?
O1 Dy1 C1 71.12(16) . . ?
O1 Dy1 C10 91.77(14) . 3_666 ?
O1 Dy1 C10 27.54(13) 3_666 3_666 ?
O2 Dy1 Dy1 90.32(13) . 3_666 ?
O2 Dy1 O3 164.12(17) . . ?
O2 Dy1 N2 97.25(17) . 3_666 ?
O2 Dy1 N3 85.95(17) . . ?
O2 Dy1 C1 82.1(2) . . ?
O2 Dy1 C10 96.54(17) . 3_666 ?
O3 Dy1 Dy1 91.87(12) . 3_666 ?
O3 Dy1 N2 98.54(17) . 3_666 ?
O3 Dy1 N3 89.19(16) . . ?
O3 Dy1 C10 98.11(17) . 3_666 ?
N2 Dy1 Dy1 87.92(10) 3_666 3_666 ?
N2 Dy1 N3 101.97(15) 3_666 . ?
N2 Dy1 C10 28.46(14) 3_666 3_666 ?
N3 Dy1 Dy1 169.79(11) . 3_666 ?
N3 Dy1 C10 130.40(15) . 3_666 ?
C1 Dy1 Dy1 103.43(14) . 3_666 ?
C1 Dy1 O3 82.1(2) . . ?
C1 Dy1 N2 168.62(17) . 3_666 ?
C1 Dy1 N3 66.66(18) . . ?
C1 Dy1 C10 162.89(18) . 3_666 ?
C10 Dy1 Dy1 59.46(11) 3_666 3_666 ?
Dy1 O1 Dy1 115.76(14) . 3_666 ?
C10 O1 Dy1 100.8(3) . 3_666 ?
C10 O1 Dy1 143.4(3) . . ?
C34 O2 Dy1 120.2(6) . . ?
C34 O2 C37 108.6(7) . . ?
C37 O2 Dy1 124.4(7) . . ?
C34A O2 Dy1 127.6(6) . . ?
C34A O2 C37A 108.2(6) . . ?
C37A O2 Dy1 120.1(6) . . ?
O2 C34 H34A 111.6 . . ?
O2 C34 H34B 111.6 . . ?
O2 C34 C35 100.6(9) . . ?
H34A C34 H34B 109.4 . . ?
C35 C34 H34A 111.6 . . ?
C35 C34 H34B 111.6 . . ?
C34 C35 H35A 113.2 . . ?
C34 C35 H35B 113.2 . . ?
C34 C35 C36 92.5(9) . . ?
H35A C35 H35B 110.6 . . ?
C36 C35 H35A 113.2 . . ?
C36 C35 H35B 113.2 . . ?
C35 C36 H36A 112.7 . . ?
C35 C36 H36B 112.7 . . ?
H36A C36 H36B 110.2 . . ?
C37 C36 C35 95.0(9) . . ?
C37 C36 H36A 112.7 . . ?
C37 C36 H36B 112.7 . . ?
O2 C37 C36 99.8(8) . . ?
O2 C37 H37A 111.8 . . ?
O2 C37 H37B 111.8 . . ?
C36 C37 H37A 111.8 . . ?
C36 C37 H37B 111.8 . . ?
H37A C37 H37B 109.5 . . ?
C38 O3 Dy1 116.4(5) . . ?
C41 O3 Dy1 124.1(5) . . ?
C41 O3 C38 111.2(6) . . ?
C38A O3 Dy1 130.9(10) . . ?
C41A O3 Dy1 118.8(10) . . ?
C41A O3 C38A 109.4(9) . . ?
O3 C38 H38A 110.4 . . ?
O3 C38 H38B 110.4 . . ?
O3 C38 C39 106.6(7) . . ?
H38A C38 H38B 108.6 . . ?
C39 C38 H38A 110.4 . . ?
C39 C38 H38B 110.4 . . ?
C38 C39 H39A 110.3 . . ?
C38 C39 H39B 110.3 . . ?
C38 C39 C40 107.2(8) . . ?
H39A C39 H39B 108.5 . . ?
C40 C39 H39A 110.3 . . ?
C40 C39 H39B 110.3 . . ?
C39 C40 H40A 110.9 . . ?
C39 C40 H40B 110.9 . . ?
H40A C40 H40B 108.9 . . ?
C41 C40 C39 104.5(8) . . ?
C41 C40 H40A 110.9 . . ?
C41 C40 H40B 110.9 . . ?
O3 C41 C40 109.2(7) . . ?
O3 C41 H41A 109.8 . . ?
O3 C41 H41B 109.8 . . ?
C40 C41 H41A 109.8 . . ?
C40 C41 H41B 109.8 . . ?
H41A C41 H41B 108.3 . . ?
C1 N1 C8 110.4(5) . . ?
C1 N1 C9 125.5(5) . . ?
C8 N1 C9 124.0(5) . . ?
C10 N2 Dy1 94.2(3) . 3_666 ?
C10 N2 C11 114.7(4) . . ?
C11 N2 Dy1 151.0(4) . 3_666 ?
C23 N3 Dy1 111.4(4) . . ?
C23 N3 C24 115.4(5) . . ?
C24 N3 Dy1 133.2(4) . . ?
N1 C1 Dy1 133.6(4) . . ?
N1 C1 C2 106.7(5) . . ?
C2 C1 Dy1 119.5(4) . . ?
C1 C2 C3 109.4(5) . . ?
C1 C2 C23 119.1(5) . . ?
C23 C2 C3 131.5(6) . . ?
C4 C3 C2 136.9(7) . . ?
C4 C3 C8 117.5(6) . . ?
C8 C3 C2 105.6(5) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 C3 119.4(7) . . ?
C5 C4 H4 120.3 . . ?
C4 C5 H5 119.0 . . ?
C4 C5 C6 122.0(7) . . ?
C6 C5 H5 119.0 . . ?
C5 C6 H6 119.5 . . ?
C5 C6 C7 120.9(7) . . ?
C7 C6 H6 119.5 . . ?
C6 C7 H7 121.3 . . ?
C6 C7 C8 117.4(7) . . ?
C8 C7 H7 121.3 . . ?
N1 C8 C3 107.8(5) . . ?
C7 C8 N1 129.4(6) . . ?
C7 C8 C3 122.8(6) . . ?
N1 C9 H9 118.1 . . ?
C10 C9 N1 123.8(5) . . ?
C10 C9 H9 118.1 . . ?
O1 C10 Dy1 51.7(2) . 3_666 ?
O1 C10 N2 109.0(4) . . ?
O1 C10 C9 122.5(5) . . ?
N2 C10 Dy1 57.3(3) . 3_666 ?
C9 C10 Dy1 174.1(4) . 3_666 ?
C9 C10 N2 128.5(5) . . ?
C12 C11 N2 119.4(5) . . ?
C16 C11 N2 120.9(6) . . ?
C16 C11 C12 119.7(5) . . ?
C11 C12 C20 121.8(5) . . ?
C13 C12 C11 118.7(6) . . ?
C13 C12 C20 119.5(6) . . ?
C12 C13 H13 119.1 . . ?
C14 C13 C12 121.8(7) . . ?
C14 C13 H13 119.1 . . ?
C13 C14 H14 120.3 . . ?
C15 C14 C13 119.4(7) . . ?
C15 C14 H14 120.3 . . ?
C14 C15 H15 118.9 . . ?
C14 C15 C16 122.2(7) . . ?
C16 C15 H15 118.9 . . ?
C11 C16 C17 121.6(6) . . ?
C15 C16 C11 118.2(7) . . ?
C15 C16 C17 120.1(7) . . ?
C16 C17 H17 107.3 . . ?
C16 C17 C18 112.0(7) . . ?
C16 C17 C19 113.0(7) . . ?
C18 C17 H17 107.3 . . ?
C18 C17 C19 109.6(7) . . ?
C19 C17 H17 107.3 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C12 C20 H20 107.2 . . ?
C12 C20 C21 111.8(6) . . ?
C12 C20 C22 113.2(7) . . ?
C21 C20 H20 107.2 . . ?
C22 C20 H20 107.2 . . ?
C22 C20 C21 110.0(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 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N3 C23 C2 123.3(5) . . ?
N3 C23 H23 118.4 . . ?
C2 C23 H23 118.4 . . ?
N3 C24 C25 115.5(5) . . ?
N3 C24 C29 114.2(5) . . ?
N3 C24 C33 106.5(5) . . ?
N3 C24 C25A 101.4(7) . . ?
N3 C24 C29A 122.7(8) . . ?
N3 C24 C33A 111.2(7) . . ?
C25 C24 C29 107.9(6) . . ?
C25 C24 C33 106.7(7) . . ?
C29 C24 C33 105.2(6) . . ?
C29A C24 C25A 106.9(8) . . ?
C29A C24 C33A 107.4(9) . . ?
C33A C24 C25A 105.9(9) . . ?
C24 C25 H25A 109.1 . . ?
C24 C25 H25B 109.1 . . ?
C24 C25 C26 112.7(7) . . ?
H25A C25 H25B 107.8 . . ?
C26 C25 H25A 109.1 . . ?
C26 C25 H25B 109.1 . . ?
C25 C26 H26 109.9 . . ?
C27 C26 C25 108.9(8) . . ?
C27 C26 H26 109.9 . . ?
C32 C26 C25 108.9(8) . . ?
C32 C26 H26 109.9 . . ?
C32 C26 C27 109.4(9) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 108.1 . . ?
C28 C27 C26 110.6(8) . . ?
C28 C27 H27A 109.5 . . ?
C28 C27 H27B 109.5 . . ?
C27 C28 H28 109.9 . . ?
C27 C28 C29 109.4(7) . . ?
C29 C28 H28 109.9 . . ?
C30 C28 C27 108.2(9) . . ?
C30 C28 H28 109.9 . . ?
C30 C28 C29 109.7(7) . . ?
C24 C29 H29A 109.1 . . ?
C24 C29 H29B 109.1 . . ?
C28 C29 C24 112.5(7) . . ?
C28 C29 H29A 109.1 . . ?
C28 C29 H29B 109.1 . . ?
H29A C29 H29B 107.8 . . ?
C28 C30 H30A 109.4 . . ?
C28 C30 H30B 109.4 . . ?
C28 C30 C31 111.0(9) . . ?
H30A C30 H30B 108.0 . . ?
C31 C30 H30A 109.4 . . ?
C31 C30 H30B 109.4 . . ?
C30 C31 H31 110.6 . . ?
C30 C31 C32 108.8(9) . . ?
C30 C31 C33 108.4(8) . . ?
C32 C31 H31 110.6 . . ?
C32 C31 C33 107.8(8) . . ?
C33 C31 H31 110.6 . . ?
C26 C32 C31 110.4(9) . . ?
C26 C32 H32A 109.6 . . ?
C26 C32 H32B 109.6 . . ?
C31 C32 H32A 109.6 . . ?
C31 C32 H32B 109.6 . . ?
H32A C32 H32B 108.1 . . ?
C24 C33 H33A 108.8 . . ?
C24 C33 H33B 108.8 . . ?
C31 C33 C24 113.6(7) . . ?
C31 C33 H33A 108.8 . . ?
C31 C33 H33B 108.8 . . ?
H33A C33 H33B 107.7 . . ?
C43 C42 C47 120.4(6) . . ?
C43 C42 Cl1 119.9(7) . . ?
C47 C42 Cl1 119.7(6) . . ?
C42 C43 H43 120.2 . . ?
C42 C43 C44 119.5(6) . . ?
C44 C43 H43 120.2 . . ?
C43 C44 H44 119.8 . . ?
C45 C44 C43 120.4(6) . . ?
C45 C44 H44 119.8 . . ?
C44 C45 H45 120.0 . . ?
C44 C45 C46 120.0(6) . . ?
C46 C45 H45 120.0 . . ?
C45 C46 H46 120.2 . . ?
C47 C46 C45 119.6(6) . . ?
C47 C46 H46 120.2 . . ?
C42 C47 H47 120.0 . . ?
C46 C47 C42 120.1(6) . . ?
C46 C47 H47 120.0 . . ?
C43A C42A C47A 120.4(7) . . ?
C43A C42A Cl1A 119.1(9) . . ?
C47A C42A Cl1A 119.3(9) . . ?
C42A C43A H43A 120.8 . . ?
C42A C43A C44A 118.5(8) . . ?
C44A C43A H43A 120.8 . . ?
C43A C44A H44A 119.7 . . ?
C45A C44A C43A 120.6(8) . . ?
C45A C44A H44A 119.7 . . ?
C44A C45A H45A 119.9 . . ?
C44A C45A C46A 120.2(8) . . ?
C46A C45A H45A 119.9 . . ?
C45A C46A H46A 120.8 . . ?
C47A C46A C45A 118.4(7) . . ?
C47A C46A H46A 120.8 . . ?
C42A C47A H47A 119.7 . . ?
C46A C47A C42A 120.6(8) . . ?
C46A C47A H47A 119.7 . . ?
C24 C25A H25C 109.1 . . ?
C24 C25A H25D 109.1 . . ?
H25C C25A H25D 107.8 . . ?
C26A C25A C24 112.6(9) . . ?
C26A C25A H25C 109.1 . . ?
C26A C25A H25D 109.1 . . ?
C25A C26A H26A 109.8 . . ?
C27A C26A C25A 109.4(11) . . ?
C27A C26A H26A 109.8 . . ?
C32A C26A C25A 109.1(10) . . ?
C32A C26A H26A 109.8 . . ?
C32A C26A C27A 108.7(12) . . ?
C26A C27A H27C 109.5 . . ?
C26A C27A H27D 109.5 . . ?
H27C C27A H27D 108.1 . . ?
C28A C27A C26A 110.6(10) . . ?
C28A C27A H27C 109.5 . . ?
C28A C27A H27D 109.5 . . ?
C27A C28A H28A 110.0 . . ?
C27A C28A C29A 109.3(10) . . ?
C29A C28A H28A 110.0 . . ?
C30A C28A C27A 108.3(12) . . ?
C30A C28A H28A 110.0 . . ?
C30A C28A C29A 109.3(10) . . ?
C24 C29A C28A 112.6(9) . . ?
C24 C29A H29C 109.1 . . ?
C24 C29A H29D 109.1 . . ?
C28A C29A H29C 109.1 . . ?
C28A C29A H29D 109.1 . . ?
H29C C29A H29D 107.8 . . ?
C28A C30A H30C 109.3 . . ?
C28A C30A H30D 109.3 . . ?
C28A C30A C31A 111.4(10) . . ?
H30C C30A H30D 108.0 . . ?
C31A C30A H30C 109.3 . . ?
C31A C30A H30D 109.3 . . ?
C30A C31A H31A 110.6 . . ?
C30A C31A C32A 109.1(11) . . ?
C30A C31A C33A 107.8(10) . . ?
C32A C31A H31A 110.6 . . ?
C32A C31A C33A 108.0(11) . . ?
C33A C31A H31A 110.6 . . ?
C26A C32A C31A 110.3(11) . . ?
C26A C32A H32C 109.6 . . ?
C26A C32A H32D 109.6 . . ?
C31A C32A H32C 109.6 . . ?
C31A C32A H32D 109.6 . . ?
H32C C32A H32D 108.1 . . ?
C24 C33A C31A 113.4(9) . . ?
C24 C33A H33C 108.9 . . ?
C24 C33A H33D 108.9 . . ?
C31A C33A H33C 108.9 . . ?
C31A C33A H33D 108.9 . . ?
H33C C33A H33D 107.7 . . ?
O2 C34A H34C 111.5 . . ?
O2 C34A H34D 111.5 . . ?
O2 C34A C35A 101.5(9) . . ?
H34C C34A H34D 109.3 . . ?
C35A C34A H34C 111.5 . . ?
C35A C34A H34D 111.5 . . ?
C34A C35A H35C 113.2 . . ?
C34A C35A H35D 113.2 . . ?
C34A C35A C36A 92.4(9) . . ?
H35C C35A H35D 110.6 . . ?
C36A C35A H35C 113.2 . . ?
C36A C35A H35D 113.2 . . ?
C35A C36A H36C 112.9 . . ?
C35A C36A H36D 112.9 . . ?
H36C C36A H36D 110.3 . . ?
C37A C36A C35A 94.3(9) . . ?
C37A C36A H36C 112.9 . . ?
C37A C36A H36D 112.9 . . ?
O2 C37A C36A 99.6(8) . . ?
O2 C37A H37C 111.8 . . ?
O2 C37A H37D 111.8 . . ?
C36A C37A H37C 111.8 . . ?
C36A C37A H37D 111.8 . . ?
H37C C37A H37D 109.6 . . ?
O3 C38A H38C 110.5 . . ?
O3 C38A H38D 110.5 . . ?
O3 C38A C39A 106.2(10) . . ?
H38C C38A H38D 108.7 . . ?
C39A C38A H38C 110.5 . . ?
C39A C38A H38D 110.5 . . ?
C38A C39A H39C 110.2 . . ?
C38A C39A H39D 110.2 . . ?
C38A C39A C40A 107.4(9) . . ?
H39C C39A H39D 108.5 . . ?
C40A C39A H39C 110.2 . . ?
C40A C39A H39D 110.2 . . ?
C39A C40A H40C 110.9 . . ?
C39A C40A H40D 110.9 . . ?
H40C C40A H40D 108.9 . . ?
C41A C40A C39A 104.4(9) . . ?
C41A C40A H40C 110.9 . . ?
C41A C40A H40D 110.9 . . ?
O3 C41A C40A 107.5(10) . . ?
O3 C41A H41C 110.2 . . ?
O3 C41A H41D 110.2 . . ?
C40A C41A H41C 110.2 . . ?
C40A C41A H41D 110.2 . . ?
H41C C41A H41D 108.5 . . ?

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
Dy1 O1 C10 Dy1 178.5(7) . . . 3_666 ?
Dy1 O1 C10 N2 0.2(5) 3_666 . . . ?
Dy1 O1 C10 N2 178.7(4) . . . . ?
Dy1 O1 C10 C9 -1.6(10) . . . . ?
Dy1 O1 C10 C9 179.9(5) 3_666 . . . ?
Dy1 O2 C34 C35 179.4(8) . . . . ?
Dy1 O2 C37 C36 -137.3(9) . . . . ?
Dy1 O2 C34A C35A 131.5(8) . . . . ?
Dy1 O2 C37A C36A -174.9(8) . . . . ?
Dy1 O3 C38 C39 142.7(8) . . . . ?
Dy1 O3 C41 C40 -147.4(8) . . . . ?
Dy1 O3 C38A C39A 147.5(19) . . . . ?
Dy1 O3 C41A C40A -147(2) . . . . ?
Dy1 N2 C10 O1 -0.2(5) 3_666 . . . ?
Dy1 N2 C10 C9 -179.8(6) 3_666 . . . ?
Dy1 N2 C11 C12 82.6(9) 3_666 . . . ?
Dy1 N2 C11 C16 -95.4(9) 3_666 . . . ?
Dy1 N3 C23 C2 -0.9(8) . . . . ?
Dy1 N3 C24 C25 -123.3(6) . . . . ?
Dy1 N3 C24 C29 110.6(6) . . . . ?
Dy1 N3 C24 C33 -5.1(8) . . . . ?
Dy1 N3 C24 C25A -69.7(10) . . . . ?
Dy1 N3 C24 C29A 171.5(10) . . . . ?
Dy1 N3 C24 C33A 42.5(11) . . . . ?
Dy1 C1 C2 C3 -176.1(4) . . . . ?
Dy1 C1 C2 C23 3.7(8) . . . . ?
O2 C34 C35 C36 -54.9(12) . . . . ?
O2 C34A C35A C36A 54.3(11) . . . . ?
C34 O2 C37 C36 13.6(16) . . . . ?
C34 C35 C36 C37 62.1(12) . . . . ?
C35 C36 C37 O2 -46.9(14) . . . . ?
C37 O2 C34 C35 27.1(16) . . . . ?
O3 C38 C39 C40 11.4(15) . . . . ?
O3 C38A C39A C40A 11(4) . . . . ?
C38 O3 C41 C40 -0.3(13) . . . . ?
C38 C39 C40 C41 -11.4(16) . . . . ?
C39 C40 C41 O3 7.3(15) . . . . ?
C41 O3 C38 C39 -7.1(14) . . . . ?
N1 C1 C2 C3 -0.5(7) . . . . ?
N1 C1 C2 C23 179.3(6) . . . . ?
N1 C9 C10 O1 -1.1(10) . . . . ?
N1 C9 C10 N2 178.5(6) . . . . ?
N2 C11 C12 C13 -176.3(6) . . . . ?
N2 C11 C12 C20 6.4(9) . . . . ?
N2 C11 C16 C15 176.7(6) . . . . ?
N2 C11 C16 C17 -5.2(10) . . . . ?
N3 C24 C25 C26 174.6(7) . . . . ?
N3 C24 C29 C28 -174.4(6) . . . . ?
N3 C24 C33 C31 179.8(7) . . . . ?
N3 C24 C25A C26A 173.5(11) . . . . ?
N3 C24 C29A C28A 173.3(9) . . . . ?
N3 C24 C33A C31A -166.8(11) . . . . ?
C1 N1 C8 C3 -1.1(7) . . . . ?
C1 N1 C8 C7 178.8(7) . . . . ?
C1 N1 C9 C10 2.9(10) . . . . ?
C1 C2 C3 C4 179.4(8) . . . . ?
C1 C2 C3 C8 -0.2(7) . . . . ?
C1 C2 C23 N3 -1.6(10) . . . . ?
C2 C3 C4 C5 179.9(7) . . . . ?
C2 C3 C8 N1 0.8(7) . . . . ?
C2 C3 C8 C7 -179.2(6) . . . . ?
C3 C2 C23 N3 178.0(6) . . . . ?
C3 C4 C5 C6 -0.6(12) . . . . ?
C4 C3 C8 N1 -178.9(6) . . . . ?
C4 C3 C8 C7 1.1(10) . . . . ?
C4 C5 C6 C7 1.2(13) . . . . ?
C5 C6 C7 C8 -0.6(11) . . . . ?
C6 C7 C8 N1 179.5(7) . . . . ?
C6 C7 C8 C3 -0.5(10) . . . . ?
C8 N1 C1 Dy1 175.7(5) . . . . ?
C8 N1 C1 C2 1.0(7) . . . . ?
C8 N1 C9 C10 -175.0(6) . . . . ?
C8 C3 C4 C5 -0.6(10) . . . . ?
C9 N1 C1 Dy1 -2.5(10) . . . . ?
C9 N1 C1 C2 -177.2(6) . . . . ?
C9 N1 C8 C3 177.1(6) . . . . ?
C9 N1 C8 C7 -3.0(10) . . . . ?
C10 N2 C11 C12 -92.9(7) . . . . ?
C10 N2 C11 C16 89.2(7) . . . . ?
C11 N2 C10 Dy1 177.8(5) . . . 3_666 ?
C11 N2 C10 O1 177.6(5) . . . . ?
C11 N2 C10 C9 -2.0(9) . . . . ?
C11 C12 C13 C14 -0.4(12) . . . . ?
C11 C12 C20 C21 103.9(8) . . . . ?
C11 C12 C20 C22 -131.2(7) . . . . ?
C11 C16 C17 C18 -108.1(8) . . . . ?
C11 C16 C17 C19 127.5(7) . . . . ?
C12 C11 C16 C15 -1.3(10) . . . . ?
C12 C11 C16 C17 176.9(6) . . . . ?
C12 C13 C14 C15 -1.4(14) . . . . ?
C13 C12 C20 C21 -73.3(9) . . . . ?
C13 C12 C20 C22 51.6(9) . . . . ?
C13 C14 C15 C16 1.8(14) . . . . ?
C14 C15 C16 C11 -0.5(12) . . . . ?
C14 C15 C16 C17 -178.7(8) . . . . ?
C15 C16 C17 C18 70.0(10) . . . . ?
C15 C16 C17 C19 -54.4(10) . . . . ?
C16 C11 C12 C13 1.7(10) . . . . ?
C16 C11 C12 C20 -175.5(6) . . . . ?
C20 C12 C13 C14 176.9(8) . . . . ?
C23 N3 C24 C25 58.7(9) . . . . ?
C23 N3 C24 C29 -67.4(7) . . . . ?
C23 N3 C24 C33 176.9(6) . . . . ?
C23 N3 C24 C25A 112.3(10) . . . . ?
C23 N3 C24 C29A -6.5(12) . . . . ?
C23 N3 C24 C33A -135.5(10) . . . . ?
C23 C2 C3 C4 -0.3(13) . . . . ?
C23 C2 C3 C8 -179.9(7) . . . . ?
C24 N3 C23 C2 177.5(6) . . . . ?
C24 C25 C26 C27 58.8(11) . . . . ?
C24 C25 C26 C32 -60.4(11) . . . . ?
C24 C25A C26A C27A 58.5(14) . . . . ?
C24 C25A C26A C32A -60.4(14) . . . . ?
C25 C24 C29 C28 55.6(9) . . . . ?
C25 C24 C33 C31 -56.3(9) . . . . ?
C25 C26 C27 C28 -59.3(12) . . . . ?
C25 C26 C32 C31 60.8(11) . . . . ?
C26 C27 C28 C29 59.1(12) . . . . ?
C26 C27 C28 C30 -60.3(11) . . . . ?
C27 C26 C32 C31 -58.1(10) . . . . ?
C27 C28 C29 C24 -58.1(10) . . . . ?
C27 C28 C30 C31 60.7(9) . . . . ?
C28 C30 C31 C32 -59.7(10) . . . . ?
C28 C30 C31 C33 57.2(10) . . . . ?
C29 C24 C25 C26 -56.2(10) . . . . ?
C29 C24 C33 C31 58.2(9) . . . . ?
C29 C28 C30 C31 -58.6(10) . . . . ?
C30 C28 C29 C24 60.4(10) . . . . ?
C30 C31 C32 C26 57.9(10) . . . . ?
C30 C31 C33 C24 -59.1(10) . . . . ?
C32 C26 C27 C28 59.7(11) . . . . ?
C32 C31 C33 C24 58.5(11) . . . . ?
C33 C24 C25 C26 56.5(9) . . . . ?
C33 C24 C29 C28 -58.0(8) . . . . ?
C33 C31 C32 C26 -59.4(11) . . . . ?
C42 C43 C44 C45 0.0(3) . . . . ?
C43 C42 C47 C46 -0.3(7) . . . . ?
C43 C44 C45 C46 0.0(7) . . . . ?
C44 C45 C46 C47 -0.2(9) . . . . ?
C45 C46 C47 C42 0.3(9) . . . . ?
C47 C42 C43 C44 0.1(3) . . . . ?
Cl1 C42 C43 C44 -179.9(3) . . . . ?
Cl1 C42 C47 C46 179.7(5) . . . . ?
C42A C43A C44A C45A 10(6) . . . . ?
C43A C42A C47A C46A -8(6) . . . . ?
C43A C44A C45A C46A -11(6) . . . . ?
C44A C45A C46A C47A 3(6) . . . . ?
C45A C46A C47A C42A 7(6) . . . . ?
C47A C42A C43A C44A 0(6) . . . . ?
Cl1A C42A C43A C44A 168(3) . . . . ?
Cl1A C42A C47A C46A -176(4) . . . . ?
C25A C24 C29A C28A 57.2(12) . . . . ?
C25A C24 C33A C31A -57.4(13) . . . . ?
C25A C26A C27A C28A -58.4(15) . . . . ?
C25A C26A C32A C31A 60.2(14) . . . . ?
C26A C27A C28A C29A 58.5(15) . . . . ?
C26A C27A C28A C30A -60.5(14) . . . . ?
C27A C26A C32A C31A -59.1(14) . . . . ?
C27A C28A C29A C24 -59.6(14) . . . . ?
C27A C28A C30A C31A 59.5(13) . . . . ?
C28A C30A C31A C32A -58.5(14) . . . . ?
C28A C30A C31A C33A 58.5(14) . . . . ?
C29A C24 C25A C26A -56.9(13) . . . . ?
C29A C24 C33A C31A 56.5(13) . . . . ?
C29A C28A C30A C31A -59.5(14) . . . . ?
C30A C28A C29A C24 58.8(14) . . . . ?
C30A C31A C32A C26A 57.9(14) . . . . ?
C30A C31A C33A C24 -58.1(14) . . . . ?
C32A C26A C27A C28A 60.8(14) . . . . ?
C32A C31A C33A C24 59.7(15) . . . . ?
C33A C24 C25A C26A 57.4(13) . . . . ?
C33A C24 C29A C28A -56.1(12) . . . . ?
C33A C31A C32A C26A -59.0(14) . . . . ?
C34A O2 C37A C36A -15.8(14) . . . . ?
C34A C35A C36A C37A -62.4(12) . . . . ?
C35A C36A C37A O2 48.2(12) . . . . ?
C37A O2 C34A C35A -25.5(13) . . . . ?
C38A O3 C41A C40A 23(3) . . . . ?
C38A C39A C40A C41A 3(4) . . . . ?
C39A C40A C41A O3 -15(4) . . . . ?
C41A O3 C38A C39A -21(3) . . . . ?

_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_8b-Y
_database_code_depnum_ccdc_archive 'CCDC 2258677'
loop_
_audit_author_name
_audit_author_address
'Jianwu Wen'
;Anhui normal university
China
;
_audit_update_record             
;
2026-02-16 deposited with the CCDC.	2026-03-05 downloaded from the CCDC.
;
_audit_creation_date             2026-02-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2025/1
# start Validation Reply Form
_vrf_THETM01_8b-Y                
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
RESPONSE: The crystals diffract very weakly on the high angle and
only weak diffraction spots were observed beyond d value of 0.90.
;
# end Validation Reply Form
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C110 H136 N10 O8 Si2 Y2, 1.72[C7H8]'
_chemical_formula_sum            'C122.04 H149.76 N10 O8 Si2 Y2'
_chemical_formula_weight         2118.75
_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'
Si Si 0.0817 0.0704 '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                   17.4148(13)
_cell_length_b                   28.557(2)
_cell_length_c                   23.4190(17)
_cell_angle_alpha                90
_cell_angle_beta                 92.4319(12)
_cell_angle_gamma                90
_cell_volume                     11636.1(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9937
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      21.026
_cell_measurement_theta_min      2.251
_shelx_estimated_absorpt_T_max   0.822
_shelx_estimated_absorpt_T_min   0.806
_exptl_absorpt_coefficient_mu    1.072
_exptl_absorpt_correction_T_max  0.7449
_exptl_absorpt_correction_T_min  0.4877
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1099 before and 0.0661 after correction.
The Ratio of minimum to maximum transmission is 0.6547.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.209
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4488
_exptl_crystal_mounting_method   
;
 Crystals were removed from the crystallisation vial and immediately
 coated with polybutenes oil (CAS: 9003-29-6) on a glass slide.
 A suitable single crystal coated with polybutenes oil as less as possible
 was sealed in capillary tube filled with argon. The capillary tube with
 single crystal was mounted on copper pin with solid paraffin.
;
_exptl_crystal_recrystallization_method 
;
 The crystals were growth by means of evaporation of a mixture
 of n-hexane and toluene at RT.
;
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.19
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1217
_diffrn_reflns_av_unetI/netI     0.0923
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            98083
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        23.377
_diffrn_reflns_theta_max         23.377
_diffrn_reflns_theta_min         1.125
_diffrn_ambient_temperature      298(2)
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 8.3
_diffrn_detector_type            'CCD-LDI-APEX2 area detector'
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_target            Mo
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9272
_reflns_number_total             16848
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2016)'
_computing_data_collection       'Bruker SMART APEX II diffractometer'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2025/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.474
_refine_diff_density_min         -0.267
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1746
_refine_ls_number_reflns         16848
_refine_ls_number_restraints     2435
_refine_ls_R_factor_all          0.1272
_refine_ls_R_factor_gt           0.0612
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0681P)²+4.2014P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1343
_refine_ls_wR_factor_ref         0.1606
_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. Shared sites
{C78, C78A}
{N8, N8A}
3. Restrained distances
 C25-C24 = C32-C24 = C32-C28 = C28-C27 = C29-C28 = C30-C29 = C31-C30 = C33-C30
 = C31-C26 = C27-C26 = C26-C25 = C33-C24
 1.54 with sigma of 0.01
 C86-C85 = C86-C81 = C82-C81 = C83-C82 = C84-C83 = C85-C84 = C87-C85 = C87-C79
 = C80-C79 = C88-C79 = C88-C83 = C81-C80
 1.54 with sigma of 0.01
4. Restrained planarity
 C35A, C37A, C38A, C40A, C36A, C39A, N4
 with sigma of 0.01
 C50, C46, C47, C49, C45, C48, N5
 with sigma of 0.01
 C90, C92, C93, C95, C91, C94, N9
 with sigma of 0.01
 C49A, C45A, C46A, C48A, C50A, C47A, N5
 with sigma of 0.01
 C94A, C90A, C91A, C93A, C95A, C92A, N9
 with sigma of 0.01
5. Uiso/Uaniso restraints and constraints
N3 \\sim N4 \\sim N5 \\sim N5 \\sim N6 \\sim N7 \\sim N9 \\sim N10 \\sim C1
\\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8 \\sim C9 \\sim
C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim C16 \\sim C17 \\sim
C20 \\sim C20 \\sim C23 \\sim C34 \\sim C51 \\sim C52 \\sim C56 \\sim C57 \\sim
C58 \\sim C59 \\sim C60 \\sim C61 \\sim C62 \\sim C63 \\sim C64 \\sim C65 \\sim
C66 \\sim C67 \\sim C68 \\sim C69 \\sim C70 \\sim C71 \\sim C72 \\sim C73 \\sim
C74 \\sim C75 \\sim C76 \\sim C77 \\sim C89 \\sim C100 \\sim C101 \\sim C102
\\sim C103 \\sim C104 \\sim C105 \\sim C106 \\sim C107 \\sim Si1 \\sim N8 \\sim
N8 \\sim C18 \\sim C18 \\sim C19 \\sim C19 \\sim C21 \\sim C21 \\sim C22 \\sim
C22 \\sim C24 \\sim C25 \\sim C26 \\sim C27 \\sim C28 \\sim C29 \\sim C30 \\sim
C31 \\sim C32 \\sim C33 \\sim C35 \\sim C35 \\sim C36 \\sim C36 \\sim C37 \\sim
C37 \\sim C38 \\sim C38 \\sim C39 \\sim C39 \\sim C40 \\sim C40 \\sim C41 \\sim
C42 \\sim C43 \\sim C44 \\sim C45 \\sim C45 \\sim C46 \\sim C46 \\sim C47 \\sim
C47 \\sim C48 \\sim C48 \\sim C49 \\sim C49 \\sim C50 \\sim C50 \\sim C53 \\sim
C53 \\sim C54 \\sim C54 \\sim C55 \\sim C55 \\sim C78 \\sim C78 \\sim C79 \\sim
C79 \\sim C80 \\sim C80 \\sim C81 \\sim C81 \\sim C82 \\sim C82 \\sim C83 \\sim
C83 \\sim C84 \\sim C84 \\sim C85 \\sim C85 \\sim C86 \\sim C86 \\sim C87 \\sim
C87 \\sim C88 \\sim C88 \\sim C90 \\sim C90 \\sim C91 \\sim C91 \\sim C92 \\sim
C92 \\sim C93 \\sim C93 \\sim C94 \\sim C94 \\sim C95 \\sim C95 \\sim C96 \\sim
C97 \\sim C98 \\sim C99 \\sim C108 \\sim C109 \\sim C110 \\sim C24A \\sim C25A
\\sim C26A \\sim C27A \\sim C28A \\sim C29A \\sim C30A \\sim C31A \\sim C32A
\\sim C33A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
N4 \\sim C35 \\sim C36 \\sim C37 \\sim C38 \\sim C39 \\sim C40 \\sim C35A \\sim
C36A \\sim C37A \\sim C38A \\sim C39A \\sim C40A: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02 within 2A
C52 \\sim C56 \\sim C57 \\sim C58 \\sim C59 \\sim C60 \\sim C61 \\sim C62 \\sim
C63 \\sim C64 \\sim C65 \\sim C66 \\sim C67 \\sim C68 \\sim C69 \\sim C70 \\sim
C71 \\sim C72 \\sim C73 \\sim C74 \\sim C75 \\sim C76 \\sim C77 \\sim C89 \\sim
C100 \\sim C101 \\sim C102 \\sim C103 \\sim C104 \\sim C105 \\sim C106 \\sim
C107 \\sim Si1 \\sim N8 \\sim C53 \\sim C54 \\sim C55 \\sim C78 \\sim C78 \\sim
C79 \\sim C79 \\sim C80 \\sim C80 \\sim C81 \\sim C81 \\sim C82 \\sim C82 \\sim
C83 \\sim C83 \\sim C84 \\sim C84 \\sim C85 \\sim C85 \\sim C86 \\sim C86 \\sim
C87 \\sim C87 \\sim C88 \\sim C88 \\sim C90 \\sim C91 \\sim C92 \\sim C93 \\sim
C94 \\sim C95 \\sim C96 \\sim C97 \\sim C98 \\sim C99 \\sim C108 \\sim C109
\\sim C110 \\sim Si1A \\sim C53A \\sim C54A \\sim C55A: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
O6 \\sim C41 \\sim C42 \\sim C43 \\sim C44 \\sim C41A \\sim C42A \\sim C43A
\\sim C44A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
O2 \\sim C96 \\sim C97 \\sim C98 \\sim C99 \\sim C96A \\sim C97A \\sim C98A
\\sim C99A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
N5 \\sim C45 \\sim C46 \\sim C47 \\sim C48 \\sim C49 \\sim C50 \\sim C45A \\sim
C46A \\sim C47A \\sim C48A \\sim C49A \\sim C50A: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02 within 2A
N9 \\sim C90 \\sim C91 \\sim C92 \\sim C93 \\sim C94 \\sim C95 \\sim C90A \\sim
C91A \\sim C92A \\sim C93A \\sim C94A \\sim C95A: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02 within 2A
C20 \\sim C21 \\sim C22 \\sim C21A \\sim C22A: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
C57 \\sim N8 \\sim C78 \\sim C79 \\sim C80 \\sim C81 \\sim C82 \\sim C83 \\sim
C84 \\sim C85 \\sim C86 \\sim C87 \\sim C88 \\sim N8A \\sim C78A \\sim C79A
\\sim C80A \\sim C81A \\sim C82A \\sim C83A \\sim C84A \\sim C85A \\sim C86A
\\sim C87A \\sim C88A: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
C17 \\sim C18 \\sim C19 \\sim C18A \\sim C19A: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
C107 \\sim Si2 \\sim C108 \\sim C109 \\sim C110 \\sim Si2A \\sim C111 \\sim
C112 \\sim C113: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
Uanis(C78) = Uanis(C78A)
Uanis(N8) = Uanis(N8A)
6. Same fragment restrains
{O2, C96A, C97A, C98A, C99A} sigma for 1-2: 0.01, 1-3: 0.01
as in
{O2, C96, C97, C98, C99}
{O6, C41A, C42A, C43A, C44A} sigma for 1-2: 0.01, 1-3: 0.01
as in
{O6, C41, C42, C43, C44}
{N3, C24A, C25A, C26A, C27A, C28A, C29A, C30A, C31A, C32A, C33A} sigma for 1-2:
0.01, 1-3: 0.01
as in
{N3, C24, C25, C26, C27, C28, C29, C30, C31, C32, C33}
{N4, C35A, C36A, C37A, C38A, C39A, C40A} sigma for 1-2: 0.01, 1-3: 0.01
as in
{N4, C35, C36, C37, C38, C39, C40}
{N5, C45A, C46A, C47A, C48A, C49A, C50A} sigma for 1-2: 0.01, 1-3: 0.01
as in
{N5, C45, C46, C47, C48, C49, C50}
{N9, C90A, C91A, C92A, C93A, C94A, C95A} sigma for 1-2: 0.01, 1-3: 0.01
as in
{N9, C90, C91, C92, C93, C94, C95}
{C17, C18A, C19A} sigma for 1-2: 0.01, 1-3: 0.01
as in
{C17, C18, C19}
{C20, C21A, C22A} sigma for 1-2: 0.01, 1-3: 0.01
as in
{C20, C21, C22}
{C52, Si1A, C53A, C54A, C55A} sigma for 1-2: 0.01, 1-3: 0.01
as in
{C52, Si1, C53, C54, C55}
{C57, N8A, C78A, C79A, C80A, C81A, C82A, C83A, C84A, C85A, C86A, C87A, C88A}
sigma for 1-2: 0.01, 1-3: 0.01
as in
{C57, N8, C78, C79, C80, C81, C82, C83, C84, C85, C86, C87, C88}
{C107, Si2, C111, C112, C113} sigma for 1-2: 0.01, 1-3: 0.01
as in
{C107, Si2, C108, C109, C110}
7. Others
 Sof(C24A)=Sof(C25A)=Sof(H25C)=Sof(H25D)=Sof(C26A)=Sof(H26A)=Sof(C27A)=
 Sof(H27C)=Sof(H27D)=Sof(C28A)=Sof(H28A)=Sof(C29A)=Sof(H29C)=Sof(H29D)=
 Sof(C30A)=Sof(H30A)=Sof(C31A)=Sof(H31C)=Sof(H31D)=Sof(C32A)=Sof(H32C)=
 Sof(H32D)=Sof(C33A)=Sof(H33C)=Sof(H33D)=1-FVAR(1)
 Sof(C24)=Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(C26)=Sof(H26)=Sof(C27)=Sof(H27A)=
 Sof(H27B)=Sof(C28)=Sof(H28)=Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(C30)=Sof(H30)=
 Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(C33)=Sof(H33A)=
 Sof(H33B)=FVAR(1)
 Sof(H52C)=Sof(H52D)=Sof(Si1A)=Sof(C53A)=Sof(H53D)=Sof(H53E)=Sof(H53F)=
 Sof(C54A)=Sof(H54D)=Sof(H54E)=Sof(H54F)=Sof(C55A)=Sof(H55D)=Sof(H55E)=
 Sof(H55F)=1-FVAR(2)
 Sof(H52A)=Sof(H52B)=Sof(Si1)=Sof(C53)=Sof(H53A)=Sof(H53B)=Sof(H53C)=Sof(C54)=
 Sof(H54A)=Sof(H54B)=Sof(H54C)=Sof(C55)=Sof(H55A)=Sof(H55B)=Sof(H55C)=FVAR(2)
 Sof(H10C)=Sof(H10D)=Sof(Si2A)=Sof(C111)=Sof(H11D)=Sof(H11E)=Sof(H11F)=
 Sof(C112)=Sof(H11G)=Sof(H11H)=Sof(H11I)=Sof(C113)=Sof(H11J)=Sof(H11K)=
 Sof(H11L)=1-FVAR(3)
 Sof(H10A)=Sof(H10B)=Sof(Si2)=Sof(C108)=Sof(H10E)=Sof(H10F)=Sof(H10G)=
 Sof(C109)=Sof(H10H)=Sof(H10I)=Sof(H10J)=Sof(C110)=Sof(H11A)=Sof(H11B)=
 Sof(H11C)=FVAR(3)
 Sof(H17A)=Sof(C18A)=Sof(H18D)=Sof(H18E)=Sof(H18F)=Sof(C19A)=Sof(H19D)=
 Sof(H19E)=Sof(H19F)=1-FVAR(4)
 Sof(H17)=Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(H18C)=Sof(C19)=Sof(H19A)=Sof(H19B)=
 Sof(H19C)=FVAR(4)
 Sof(H20A)=Sof(C21A)=Sof(H21D)=Sof(H21E)=Sof(H21F)=Sof(C22A)=Sof(H22D)=
 Sof(H22E)=Sof(H22F)=1-FVAR(5)
 Sof(H20)=Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(H21C)=Sof(C22)=Sof(H22A)=Sof(H22B)=
 Sof(H22C)=FVAR(5)
 Sof(N8A)=Sof(C78A)=Sof(H78A)=Sof(C79A)=Sof(C80A)=Sof(H80C)=Sof(H80D)=
 Sof(C81A)=Sof(H81A)=Sof(C82A)=Sof(H82C)=Sof(H82D)=Sof(C83A)=Sof(H83A)=
 Sof(C84A)=Sof(H84C)=Sof(H84D)=Sof(C85A)=Sof(H85A)=Sof(C86A)=Sof(H86C)=
 Sof(H86D)=Sof(C87A)=Sof(H87C)=Sof(H87D)=Sof(C88A)=Sof(H88C)=Sof(H88D)=1-FVAR(6)
 Sof(N8)=Sof(C78)=Sof(H78)=Sof(C79)=Sof(C80)=Sof(H80A)=Sof(H80B)=Sof(C81)=
 Sof(H81)=Sof(C82)=Sof(H82A)=Sof(H82B)=Sof(C83)=Sof(H83)=Sof(C84)=Sof(H84A)=
 Sof(H84B)=Sof(C85)=Sof(H85)=Sof(C86)=Sof(H86A)=Sof(H86B)=Sof(C87)=Sof(H87A)=
 Sof(H87B)=Sof(C88)=Sof(H88A)=Sof(H88B)=FVAR(6)
 Sof(C90A)=Sof(C91A)=Sof(H91A)=Sof(C92A)=Sof(H92A)=Sof(C93A)=Sof(H93A)=
 Sof(C94A)=Sof(H94A)=Sof(C95A)=Sof(H95A)=1-FVAR(7)
 Sof(C90)=Sof(C91)=Sof(H91)=Sof(C92)=Sof(H92)=Sof(C93)=Sof(H93)=Sof(C94)=
 Sof(H94)=Sof(C95)=Sof(H95)=FVAR(7)
 Sof(C45A)=Sof(H45A)=Sof(C46A)=Sof(H46A)=Sof(C47A)=Sof(H47A)=Sof(C48A)=
 Sof(H48A)=Sof(C49A)=Sof(H49A)=Sof(C50A)=1-FVAR(8)
 Sof(C45)=Sof(H45)=Sof(C46)=Sof(H46)=Sof(C47)=Sof(H47)=Sof(C48)=Sof(H48)=
 Sof(C49)=Sof(H49)=Sof(C50)=FVAR(8)
 Sof(C35A)=Sof(C36A)=Sof(H36A)=Sof(C37A)=Sof(H37A)=Sof(C38A)=Sof(H38A)=
 Sof(C39A)=Sof(H39A)=Sof(C40A)=Sof(H40A)=1-FVAR(9)
 Sof(C35)=Sof(C36)=Sof(H36)=Sof(C37)=Sof(H37)=Sof(C38)=Sof(H38)=Sof(C39)=
 Sof(H39)=Sof(C40)=Sof(H40)=FVAR(9)
 Sof(C41A)=Sof(H41C)=Sof(H41D)=Sof(C42A)=Sof(H42C)=Sof(H42D)=Sof(C43A)=
 Sof(H43C)=Sof(H43D)=Sof(C44A)=Sof(H44C)=Sof(H44D)=1-FVAR(10)
 Sof(C41)=Sof(H41A)=Sof(H41B)=Sof(C42)=Sof(H42A)=Sof(H42B)=Sof(C43)=Sof(H43A)=
 Sof(H43B)=Sof(C44)=Sof(H44A)=Sof(H44B)=FVAR(10)
 Sof(C96A)=Sof(H96C)=Sof(H96D)=Sof(C97A)=Sof(H97C)=Sof(H97D)=Sof(C98A)=
 Sof(H98C)=Sof(H98D)=Sof(C99A)=Sof(H99C)=Sof(H99D)=1-FVAR(11)
 Sof(C96)=Sof(H96A)=Sof(H96B)=Sof(C97)=Sof(H97A)=Sof(H97B)=Sof(C98)=Sof(H98A)=
 Sof(H98B)=Sof(C99)=Sof(H99A)=Sof(H99B)=FVAR(11)
8.a Ternary CH refined with riding coordinates:
 C26(H26), C28(H28), C30(H30), C17(H17), C17(H17A), C20(H20), C20(H20A),
 C81(H81), C83(H83), C85(H85), C72(H72), C75(H75), C81A(H81A), C83A(H83A),
 C85A(H85A), C26A(H26A), C28A(H28A), C30A(H30A)
8.b Secondary CH2 refined with riding coordinates:
 C96(H96A,H96B), C97(H97A,H97B), C98(H98A,H98B), C99(H99A,H99B), C41(H41A,
 H41B), C42(H42A,H42B), C43(H43A,H43B), C44(H44A,H44B), C25(H25A,H25B),
 C27(H27A,H27B), C29(H29A,H29B), C31(H31A,H31B), C32(H32A,H32B), C33(H33A,H33B),
  C9(H9A,H9B), C52(H52A,H52B), C52(H52C,H52D), C80(H80A,H80B), C82(H82A,H82B),
 C84(H84A,H84B), C86(H86A,H86B), C87(H87A,H87B), C88(H88A,H88B), C64(H64A,H64B),
  C107(H10A,H10B), C107(H10C,H10D), C96A(H96C,H96D), C97A(H97C,H97D), C98A(H98C,
 H98D), C99A(H99C,H99D), C80A(H80C,H80D), C82A(H82C,H82D), C84A(H84C,H84D),
 C86A(H86C,H86D), C87A(H87C,H87D), C88A(H88C,H88D), C25A(H25C,H25D), C27A(H27C,
 H27D), C29A(H29C,H29D), C31A(H31C,H31D), C32A(H32C,H32D), C33A(H33C,H33D),
 C41A(H41C,H41D), C42A(H42C,H42D), C43A(H43C,H43D), C44A(H44C,H44D)
8.c Aromatic/amide H refined with riding coordinates:
 C36(H36), C37(H37), C38(H38), C39(H39), C40(H40), C45(H45), C46(H46),
 C47(H47), C48(H48), C49(H49), C91(H91), C92(H92), C93(H93), C94(H94), C95(H95),
  C4(H4), C5(H5), C6(H6), C7(H7), C13(H13), C14(H14), C15(H15), C23(H23),
 C78(H78), C59(H59), C60(H60), C61(H61), C62(H62), C68(H68), C69(H69), C70(H70),
  C100(H100), C101(H101), C102(H102), C103(H103), C104(H104), C78A(H78A),
 C36A(H36A), C37A(H37A), C38A(H38A), C39A(H39A), C40A(H40A), C45A(H45A),
 C46A(H46A), C47A(H47A), C48A(H48A), C49A(H49A), C91A(H91A), C92A(H92A),
 C93A(H93A), C94A(H94A), C95A(H95A)
8.d Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C21(H21A,H21B,H21C), C22(H22A,H22B,
 H22C), C53(H53A,H53B,H53C), C54(H54A,H54B,H54C), C55(H55A,H55B,H55C), C73(H73A,
 H73B,H73C), C74(H74A,H74B,H74C), C76(H76A,H76B,H76C), C77(H77A,H77B,H77C),
 C108(H10E,H10F,H10G), C109(H10H,H10I,H10J), C110(H11A,H11B,H11C), C53A(H53D,
 H53E,H53F), C54A(H54D,H54E,H54F), C55A(H55D,H55E,H55F), C18A(H18D,H18E,H18F),
 C19A(H19D,H19E,H19F), C21A(H21D,H21E,H21F), C22A(H22D,H22E,H22F), C111(H11D,
 H11E,H11F), C112(H11G,H11H,H11I), C113(H11J,H11K,H11L)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.53730(3) 0.24434(2) 0.78372(2) 0.04146(16) Uani 1 1 d . . . . .
Y2 Y 0.41307(3) 0.26417(2) 0.64057(2) 0.04319(16) Uani 1 1 d . . . . .
O1 O 0.56732(18) 0.17348(11) 0.76489(14) 0.0478(9) Uani 1 1 d . . . . .
O2 O 0.5710(2) 0.22657(12) 0.87976(14) 0.0572(10) Uani 1 1 d D U . . .
C96 C 0.5355(11) 0.1858(4) 0.9057(4) 0.068(3) Uani 0.636(10) 1 d D U P A 1
H96A H 0.557391 0.157013 0.891554 0.081 Uiso 0.636(10) 1 calc R U P A 1
H96B H 0.480483 0.185510 0.897344 0.081 Uiso 0.636(10) 1 calc R U P A 1
C97 C 0.5530(6) 0.1911(4) 0.9690(3) 0.077(3) Uani 0.636(10) 1 d D U P A 1
H97A H 0.556141 0.160957 0.987952 0.092 Uiso 0.636(10) 1 calc R U P A 1
H97B H 0.514621 0.210233 0.986789 0.092 Uiso 0.636(10) 1 calc R U P A 1
C98 C 0.6305(6) 0.2154(4) 0.9702(4) 0.080(3) Uani 0.636(10) 1 d D U P A 1
H98A H 0.639284 0.232679 1.005552 0.097 Uiso 0.636(10) 1 calc R U P A 1
H98B H 0.671673 0.192880 0.966439 0.097 Uiso 0.636(10) 1 calc R U P A 1
C99 C 0.6255(6) 0.2468(4) 0.9216(3) 0.074(3) Uani 0.636(10) 1 d D U P A 1
H99A H 0.675518 0.250147 0.905259 0.088 Uiso 0.636(10) 1 calc R U P A 1
H99B H 0.608162 0.277476 0.933231 0.088 Uiso 0.636(10) 1 calc R U P A 1
O3 O 0.54195(17) 0.25811(11) 0.68619(13) 0.0435(8) Uani 1 1 d . . . . .
O4 O 0.4109(2) 0.18382(12) 0.63837(16) 0.0641(11) Uani 1 1 d . . . . .
O5 O 0.38108(18) 0.33468(11) 0.65892(14) 0.0487(9) Uani 1 1 d . . . . .
O6 O 0.3782(2) 0.28255(13) 0.54572(15) 0.0642(10) Uani 1 1 d D U . . .
C41 C 0.3274(9) 0.2568(4) 0.5057(4) 0.086(3) Uani 0.522(11) 1 d D U P B 1
H41A H 0.347679 0.225720 0.498954 0.103 Uiso 0.522(11) 1 calc R U P B 1
H41B H 0.276567 0.253693 0.520718 0.103 Uiso 0.522(11) 1 calc R U P B 1
C42 C 0.3241(9) 0.2840(5) 0.4531(4) 0.091(3) Uani 0.522(11) 1 d D U P B 1
H42A H 0.279859 0.304662 0.451588 0.109 Uiso 0.522(11) 1 calc R U P B 1
H42B H 0.321404 0.263633 0.419870 0.109 Uiso 0.522(11) 1 calc R U P B 1
C43 C 0.4016(7) 0.3130(6) 0.4558(4) 0.087(3) Uani 0.522(11) 1 d D U P B 1
H43A H 0.443111 0.295419 0.439579 0.105 Uiso 0.522(11) 1 calc R U P B 1
H43B H 0.395644 0.342594 0.435912 0.105 Uiso 0.522(11) 1 calc R U P B 1
C44 C 0.4149(9) 0.3197(4) 0.5146(4) 0.080(3) Uani 0.522(11) 1 d D U P B 1
H44A H 0.394344 0.349787 0.525696 0.096 Uiso 0.522(11) 1 calc R U P B 1
H44B H 0.469725 0.319664 0.523806 0.096 Uiso 0.522(11) 1 calc R U P B 1
O7 O 0.5349(2) 0.32480(12) 0.78726(15) 0.0595(10) Uani 1 1 d . . . . .
O8 O 0.40996(17) 0.25061(11) 0.73768(13) 0.0457(9) Uani 1 1 d . . . . .
N1 N 0.6521(2) 0.17320(14) 0.65834(17) 0.0438(11) Uani 1 1 d . . . . .
N2 N 0.5892(2) 0.09380(15) 0.75374(19) 0.0501(12) Uani 1 1 d . . . . .
N3 N 0.8119(2) 0.29623(15) 0.6168(2) 0.0620(12) Uani 1 1 d D U . . .
C24 C 0.8314(5) 0.3444(3) 0.6030(4) 0.079(2) Uani 0.507(4) 1 d D U P C 1
C25 C 0.7907(7) 0.3635(3) 0.5493(5) 0.091(3) Uani 0.507(4) 1 d D U P C 1
H25A H 0.735717 0.363138 0.554215 0.109 Uiso 0.507(4) 1 calc R U P C 1
H25B H 0.801377 0.343279 0.517343 0.109 Uiso 0.507(4) 1 calc R U P C 1
C26 C 0.8159(7) 0.4136(3) 0.5356(6) 0.104(3) Uani 0.507(4) 1 d D U P C 1
H26 H 0.789925 0.425144 0.500381 0.125 Uiso 0.507(4) 1 calc R U P C 1
C27 C 0.8016(8) 0.4452(4) 0.5856(5) 0.103(3) Uani 0.507(4) 1 d D U P C 1
H27A H 0.824461 0.475504 0.578345 0.123 Uiso 0.507(4) 1 calc R U P C 1
H27B H 0.746645 0.449863 0.587677 0.123 Uiso 0.507(4) 1 calc R U P C 1
C28 C 0.8323(7) 0.4281(3) 0.6428(6) 0.105(3) Uani 0.507(4) 1 d D U P C 1
H28 H 0.818313 0.448427 0.674461 0.126 Uiso 0.507(4) 1 calc R U P C 1
C29 C 0.9189(7) 0.4272(4) 0.6339(5) 0.113(3) Uani 0.507(4) 1 d D U P C 1
H29A H 0.944401 0.416519 0.669201 0.136 Uiso 0.507(4) 1 calc R U P C 1
H29B H 0.935562 0.459108 0.627649 0.136 Uiso 0.507(4) 1 calc R U P C 1
C30 C 0.9480(6) 0.3969(3) 0.5849(6) 0.104(3) Uani 0.507(4) 1 d D U P C 1
H30 H 1.003789 0.398552 0.581496 0.125 Uiso 0.507(4) 1 calc R U P C 1
C31 C 0.9031(7) 0.4127(4) 0.5306(5) 0.107(3) Uani 0.507(4) 1 d D U P C 1
H31A H 0.920189 0.443921 0.520727 0.129 Uiso 0.507(4) 1 calc R U P C 1
H31B H 0.915510 0.391967 0.499555 0.129 Uiso 0.507(4) 1 calc R U P C 1
C32 C 0.8118(8) 0.3765(3) 0.6525(5) 0.096(2) Uani 0.507(4) 1 d D U P C 1
H32A H 0.838994 0.365623 0.686999 0.115 Uiso 0.507(4) 1 calc R U P C 1
H32B H 0.757170 0.374205 0.658567 0.115 Uiso 0.507(4) 1 calc R U P C 1
C33 C 0.9185(5) 0.3457(3) 0.5963(7) 0.096(2) Uani 0.507(4) 1 d D U P C 1
H33A H 0.931710 0.325602 0.564804 0.115 Uiso 0.507(4) 1 calc R U P C 1
H33B H 0.944206 0.333602 0.630825 0.115 Uiso 0.507(4) 1 calc R U P C 1
N4 N 0.5345(2) 0.25175(15) 0.59254(18) 0.0539(11) Uani 1 1 d D U . . .
C35 C 0.5558(6) 0.2296(4) 0.5401(4) 0.070(2) Uani 0.554(16) 1 d D U P D 1
C36 C 0.5996(8) 0.2521(5) 0.5022(4) 0.086(2) Uani 0.554(16) 1 d D U P D 1
H36 H 0.622082 0.280719 0.511808 0.104 Uiso 0.554(16) 1 calc R U P D 1
C37 C 0.6112(11) 0.2321(6) 0.4483(5) 0.097(3) Uani 0.554(16) 1 d D U P D 1
H37 H 0.640343 0.247915 0.422038 0.117 Uiso 0.554(16) 1 calc R U P D 1
C38 C 0.5805(10) 0.1909(6) 0.4349(5) 0.100(3) Uani 0.554(16) 1 d D U P D 1
H38 H 0.591201 0.177282 0.400021 0.120 Uiso 0.554(16) 1 calc R U P D 1
C39 C 0.5329(10) 0.1674(5) 0.4714(5) 0.100(3) Uani 0.554(16) 1 d D U P D 1
H39 H 0.510633 0.138823 0.461448 0.120 Uiso 0.554(16) 1 calc R U P D 1
C40 C 0.5199(9) 0.1892(4) 0.5247(5) 0.087(3) Uani 0.554(16) 1 d D U P D 1
H40 H 0.486165 0.175423 0.549446 0.105 Uiso 0.554(16) 1 calc R U P D 1
N5 N 0.2977(3) 0.21897(16) 0.62944(17) 0.0599(12) Uani 1 1 d D U . . .
C45 C 0.1907(5) 0.2680(4) 0.6423(4) 0.071(2) Uani 0.561(14) 1 d D U P E 1
H45 H 0.225794 0.290924 0.654125 0.085 Uiso 0.561(14) 1 calc R U P E 1
C46 C 0.1124(6) 0.2781(5) 0.6411(5) 0.080(3) Uani 0.561(14) 1 d D U P E 1
H46 H 0.094900 0.307477 0.651943 0.096 Uiso 0.561(14) 1 calc R U P E 1
C47 C 0.0603(6) 0.2428(5) 0.6231(5) 0.083(3) Uani 0.561(14) 1 d D U P E 1
H47 H 0.007825 0.248868 0.622020 0.099 Uiso 0.561(14) 1 calc R U P E 1
C48 C 0.0858(5) 0.2002(4) 0.6072(6) 0.084(3) Uani 0.561(14) 1 d D U P E 1
H48 H 0.050790 0.177247 0.595259 0.100 Uiso 0.561(14) 1 calc R U P E 1
C49 C 0.1646(5) 0.1905(4) 0.6087(5) 0.076(2) Uani 0.561(14) 1 d D U P E 1
H49 H 0.181667 0.161036 0.597942 0.091 Uiso 0.561(14) 1 calc R U P E 1
C50 C 0.2175(4) 0.2244(3) 0.6263(2) 0.065(2) Uani 0.561(14) 1 d D U P E 1
N6 N 0.2957(2) 0.33195(15) 0.76407(18) 0.0492(11) Uani 1 1 d . U . . .
N7 N 0.3668(2) 0.41497(14) 0.67326(18) 0.0450(11) Uani 1 1 d . U . . .
N9 N 0.4132(2) 0.25346(15) 0.83118(18) 0.0529(11) Uani 1 1 d D U . . .
C90 C 0.3959(4) 0.2708(3) 0.8863(3) 0.069(2) Uani 0.632(15) 1 d D U P F 1
C91 C 0.3501(6) 0.2468(4) 0.9222(4) 0.092(2) Uani 0.632(15) 1 d D U P F 1
H91 H 0.328467 0.218291 0.911162 0.110 Uiso 0.632(15) 1 calc R U P F 1
C92 C 0.3364(8) 0.2661(5) 0.9759(4) 0.098(3) Uani 0.632(15) 1 d D U P F 1
H92 H 0.305446 0.249870 1.000518 0.118 Uiso 0.632(15) 1 calc R U P F 1
C93 C 0.3664(8) 0.3070(4) 0.9924(4) 0.101(3) Uani 0.632(15) 1 d D U P F 1
H93 H 0.356001 0.318836 1.028294 0.121 Uiso 0.632(15) 1 calc R U P F 1
C94 C 0.4128(9) 0.3322(4) 0.9571(4) 0.102(3) Uani 0.632(15) 1 d D U P F 1
H94 H 0.434167 0.360752 0.968298 0.123 Uiso 0.632(15) 1 calc R U P F 1
C95 C 0.4262(7) 0.3124(3) 0.9036(4) 0.089(2) Uani 0.632(15) 1 d D U P F 1
H95 H 0.457134 0.328572 0.878962 0.107 Uiso 0.632(15) 1 calc R U P F 1
N10 N 0.6497(2) 0.29240(16) 0.79778(18) 0.0545(12) Uani 1 1 d . U . . .
C1 C 0.6491(3) 0.21978(17) 0.6440(2) 0.0403(12) Uani 1 1 d . U . . .
C2 C 0.7228(3) 0.23660(18) 0.6360(2) 0.0436(12) Uani 1 1 d . U . . .
C3 C 0.7739(3) 0.19770(18) 0.6465(2) 0.0458(13) Uani 1 1 d . U . . .
C4 C 0.8541(3) 0.1929(2) 0.6477(2) 0.0636(16) Uani 1 1 d . U . . .
H4 H 0.885917 0.218090 0.640064 0.076 Uiso 1 1 calc R U . . .
C5 C 0.8838(3) 0.1493(2) 0.6607(3) 0.0751(17) Uani 1 1 d . U . . .
H5 H 0.936831 0.145487 0.661201 0.090 Uiso 1 1 calc R U . . .
C6 C 0.8390(3) 0.1110(2) 0.6730(3) 0.0739(17) Uani 1 1 d . U . . .
H6 H 0.861932 0.082180 0.680819 0.089 Uiso 1 1 calc R U . . .
C7 C 0.7596(3) 0.11554(19) 0.6737(2) 0.0617(15) Uani 1 1 d . U . . .
H7 H 0.728588 0.090286 0.682649 0.074 Uiso 1 1 calc R U . . .
C8 C 0.7284(3) 0.15886(18) 0.6607(2) 0.0475(13) Uani 1 1 d . U . . .
C9 C 0.5876(3) 0.14274(17) 0.6714(2) 0.0456(13) Uani 1 1 d . U . . .
H9A H 0.594318 0.112546 0.653312 0.055 Uiso 1 1 calc R U . . .
H9B H 0.540256 0.156377 0.655611 0.055 Uiso 1 1 calc R U . . .
C10 C 0.5809(3) 0.13577(19) 0.7352(2) 0.0443(13) Uani 1 1 d . U . . .
C11 C 0.5814(3) 0.08435(17) 0.8127(2) 0.0511(14) Uani 1 1 d . U . . .
C12 C 0.6476(3) 0.08158(18) 0.8484(3) 0.0585(14) Uani 1 1 d . U . . .
C13 C 0.6385(4) 0.0703(2) 0.9056(3) 0.0723(17) Uani 1 1 d . U . . .
H13 H 0.681556 0.069237 0.930466 0.087 Uiso 1 1 calc R U . . .
C14 C 0.5671(4) 0.0608(2) 0.9263(3) 0.0738(18) Uani 1 1 d . U . . .
H14 H 0.562375 0.053092 0.964555 0.089 Uiso 1 1 calc R U . . .
C15 C 0.5045(4) 0.0626(2) 0.8907(3) 0.0700(17) Uani 1 1 d . U . . .
H15 H 0.456715 0.055536 0.904801 0.084 Uiso 1 1 calc R U . . .
C16 C 0.5092(3) 0.07468(18) 0.8333(3) 0.0609(15) Uani 1 1 d . U . . .
C17 C 0.4384(4) 0.0761(2) 0.7940(3) 0.0741(17) Uani 1 1 d D U . . .
H17 H 0.450816 0.095000 0.760682 0.089 Uiso 0.51(3) 1 calc R U P G 1
H17A H 0.456671 0.079983 0.755260 0.089 Uiso 0.49(3) 1 calc R U P G 2
C18 C 0.4219(16) 0.0271(4) 0.7731(10) 0.104(6) Uani 0.51(3) 1 d D U P G 1
H18A H 0.465555 0.015336 0.753803 0.156 Uiso 0.51(3) 1 calc R U P G 1
H18B H 0.377810 0.027376 0.747067 0.156 Uiso 0.51(3) 1 calc R U P G 1
H18C H 0.411962 0.007219 0.805004 0.156 Uiso 0.51(3) 1 calc R U P G 1
C19 C 0.3703(9) 0.0994(10) 0.8216(9) 0.100(5) Uani 0.51(3) 1 d D U P G 1
H19A H 0.359372 0.083218 0.856222 0.150 Uiso 0.51(3) 1 calc R U P G 1
H19B H 0.326142 0.098253 0.795715 0.150 Uiso 0.51(3) 1 calc R U P G 1
H19C H 0.382748 0.131485 0.830214 0.150 Uiso 0.51(3) 1 calc R U P G 1
C20 C 0.7251(3) 0.0913(2) 0.8250(3) 0.0709(17) Uani 1 1 d D U . . .
H20 H 0.720388 0.084148 0.784110 0.085 Uiso 0.694(12) 1 calc R U P H 1
H20A H 0.715452 0.108676 0.789384 0.085 Uiso 0.306(12) 1 calc R U P H 2
C21 C 0.7491(6) 0.1420(3) 0.8296(6) 0.096(4) Uani 0.694(12) 1 d D U P H 1
H21A H 0.709766 0.161449 0.812021 0.144 Uiso 0.694(12) 1 calc R U P H 1
H21B H 0.796267 0.146470 0.810590 0.144 Uiso 0.694(12) 1 calc R U P H 1
H21C H 0.756408 0.150439 0.869171 0.144 Uiso 0.694(12) 1 calc R U P H 1
C22 C 0.7887(5) 0.0596(4) 0.8500(6) 0.096(4) Uani 0.694(12) 1 d D U P H 1
H22A H 0.803039 0.069684 0.888073 0.144 Uiso 0.694(12) 1 calc R U P H 1
H22B H 0.832518 0.061248 0.826589 0.144 Uiso 0.694(12) 1 calc R U P H 1
H22C H 0.770448 0.027873 0.851054 0.144 Uiso 0.694(12) 1 calc R U P H 1
C23 C 0.7436(3) 0.28444(19) 0.6233(2) 0.0533(14) Uani 1 1 d . U . . .
H23 H 0.705173 0.307000 0.619785 0.064 Uiso 1 1 calc R U . . .
C34 C 0.5746(3) 0.24458(17) 0.6395(2) 0.0417(12) Uani 1 1 d . U . . .
C51 C 0.3368(4) 0.1796(2) 0.6391(3) 0.0651(16) Uani 1 1 d . U . . .
C52 C 0.3059(4) 0.1327(2) 0.6539(3) 0.0908(19) Uani 1 1 d D U . . .
H52A H 0.251092 0.135969 0.658679 0.109 Uiso 0.608(19) 1 calc R U P I 1
H52B H 0.328900 0.123606 0.690719 0.109 Uiso 0.608(19) 1 calc R U P I 1
H52C H 0.251448 0.135488 0.660443 0.109 Uiso 0.392(19) 1 calc R U P I 2
H52D H 0.331320 0.121850 0.689140 0.109 Uiso 0.392(19) 1 calc R U P I 2
Si1 Si 0.3203(4) 0.0837(2) 0.6030(3) 0.1166(19) Uani 0.608(19) 1 d D U P I 1
C53 C 0.2851(11) 0.0991(6) 0.5290(5) 0.146(5) Uani 0.608(19) 1 d D U P I 1
H53A H 0.295060 0.073555 0.503698 0.219 Uiso 0.608(19) 1 calc R U P I 1
H53B H 0.311382 0.126592 0.516514 0.219 Uiso 0.608(19) 1 calc R U P I 1
H53C H 0.230879 0.105086 0.528672 0.219 Uiso 0.608(19) 1 calc R U P I 1
C54 C 0.2653(10) 0.0328(4) 0.6289(9) 0.154(6) Uani 0.608(19) 1 d D U P I 1
H54A H 0.293840 0.017959 0.659807 0.231 Uiso 0.608(19) 1 calc R U P I 1
H54B H 0.256803 0.010802 0.598243 0.231 Uiso 0.608(19) 1 calc R U P I 1
H54C H 0.216672 0.043310 0.641930 0.231 Uiso 0.608(19) 1 calc R U P I 1
C55 C 0.4259(6) 0.0712(5) 0.6026(8) 0.134(5) Uani 0.608(19) 1 d D U P I 1
H55A H 0.444022 0.061694 0.640110 0.201 Uiso 0.608(19) 1 calc R U P I 1
H55B H 0.452778 0.098991 0.591702 0.201 Uiso 0.608(19) 1 calc R U P I 1
H55C H 0.435145 0.046650 0.575791 0.201 Uiso 0.608(19) 1 calc R U P I 1
C56 C 0.2995(3) 0.28580(18) 0.7793(2) 0.0450(13) Uani 1 1 d . U . . .
C57 C 0.2281(3) 0.26793(19) 0.7879(2) 0.0521(13) Uani 1 1 d D U . . .
N8 N 0.1413(3) 0.20689(16) 0.8081(2) 0.0711(12) Uani 0.342(7) 1 d D U P J 1
C78 C 0.2099(3) 0.2202(2) 0.8008(2) 0.0612(13) Uani 0.342(7) 1 d D U P J 1
H78 H 0.249380 0.198274 0.803869 0.073 Uiso 0.342(7) 1 calc R U P J 1
C79 C 0.1212(5) 0.1574(3) 0.8152(5) 0.088(2) Uani 0.342(7) 1 d D U P J 1
C80 C 0.1889(6) 0.1256(4) 0.8339(9) 0.098(3) Uani 0.342(7) 1 d D U P J 1
H80A H 0.227213 0.126551 0.804986 0.118 Uiso 0.342(7) 1 calc R U P J 1
H80B H 0.212509 0.137559 0.869202 0.118 Uiso 0.342(7) 1 calc R U P J 1
C81 C 0.1640(9) 0.0746(4) 0.8429(9) 0.109(3) Uani 0.342(7) 1 d D U P J 1
H81 H 0.207317 0.054554 0.855136 0.131 Uiso 0.342(7) 1 calc R U P J 1
C82 C 0.1003(11) 0.0744(5) 0.8858(7) 0.111(3) Uani 0.342(7) 1 d D U P J 1
H82A H 0.121672 0.085306 0.922363 0.133 Uiso 0.342(7) 1 calc R U P J 1
H82B H 0.083392 0.042361 0.890936 0.133 Uiso 0.342(7) 1 calc R U P J 1
C83 C 0.0302(9) 0.1045(4) 0.8691(7) 0.109(3) Uani 0.342(7) 1 d D U P J 1
H83 H -0.009339 0.103155 0.897553 0.130 Uiso 0.342(7) 1 calc R U P J 1
C84 C 0.0002(8) 0.0884(5) 0.8103(9) 0.113(3) Uani 0.342(7) 1 d D U P J 1
H84A H -0.041877 0.108791 0.798040 0.135 Uiso 0.342(7) 1 calc R U P J 1
H84B H -0.020523 0.057100 0.813932 0.135 Uiso 0.342(7) 1 calc R U P J 1
C85 C 0.0592(10) 0.0877(4) 0.7631(6) 0.113(3) Uani 0.342(7) 1 d D U P J 1
H85 H 0.037343 0.075472 0.726822 0.136 Uiso 0.342(7) 1 calc R U P J 1
C86 C 0.1252(10) 0.0578(4) 0.7873(8) 0.116(3) Uani 0.342(7) 1 d D U P J 1
H86A H 0.105984 0.026382 0.793286 0.139 Uiso 0.342(7) 1 calc R U P J 1
H86B H 0.163907 0.055763 0.758794 0.139 Uiso 0.342(7) 1 calc R U P J 1
C87 C 0.0894(11) 0.1382(4) 0.7574(5) 0.103(3) Uani 0.342(7) 1 d D U P J 1
H87A H 0.129761 0.138696 0.730103 0.123 Uiso 0.342(7) 1 calc R U P J 1
H87B H 0.048066 0.158240 0.742912 0.123 Uiso 0.342(7) 1 calc R U P J 1
C88 C 0.0592(8) 0.1549(4) 0.8592(7) 0.100(3) Uani 0.342(7) 1 d D U P J 1
H88A H 0.016091 0.174326 0.846543 0.120 Uiso 0.342(7) 1 calc R U P J 1
H88B H 0.079640 0.167457 0.895239 0.120 Uiso 0.342(7) 1 calc R U P J 1
C58 C 0.1757(3) 0.3063(2) 0.7776(2) 0.0562(14) Uani 1 1 d . U . . .
C59 C 0.0947(3) 0.3107(2) 0.7781(2) 0.0717(17) Uani 1 1 d . U . . .
H59 H 0.063724 0.285381 0.786720 0.086 Uiso 1 1 calc R U . . .
C60 C 0.0635(4) 0.3540(2) 0.7653(3) 0.088(2) Uani 1 1 d . U . . .
H60 H 0.010473 0.357652 0.765349 0.105 Uiso 1 1 calc R U . . .
C61 C 0.1084(4) 0.3923(2) 0.7522(3) 0.0853(19) Uani 1 1 d . U . . .
H61 H 0.084896 0.420949 0.744483 0.102 Uiso 1 1 calc R U . . .
C62 C 0.1869(3) 0.3886(2) 0.7505(2) 0.0708(17) Uani 1 1 d . U . . .
H62 H 0.216939 0.414246 0.741280 0.085 Uiso 1 1 calc R U . . .
C63 C 0.2194(3) 0.3457(2) 0.7630(2) 0.0549(14) Uani 1 1 d . U . . .
C64 C 0.3591(3) 0.36375(17) 0.7526(2) 0.0503(14) Uani 1 1 d . U . . .
H64A H 0.406453 0.350730 0.769221 0.060 Uiso 1 1 calc R U . . .
H64B H 0.350220 0.393473 0.771277 0.060 Uiso 1 1 calc R U . . .
C65 C 0.3688(3) 0.37225(19) 0.6900(2) 0.0429(13) Uani 1 1 d . U . . .
C66 C 0.3800(3) 0.42666(16) 0.6157(2) 0.0465(13) Uani 1 1 d . U . . .
C67 C 0.3178(3) 0.43870(19) 0.5785(3) 0.0578(14) Uani 1 1 d . U . . .
C68 C 0.3323(4) 0.4532(2) 0.5236(3) 0.0713(17) Uani 1 1 d . U . . .
H68 H 0.291315 0.461411 0.498864 0.086 Uiso 1 1 calc R U . . .
C69 C 0.4053(4) 0.4559(2) 0.5049(3) 0.0751(18) Uani 1 1 d . U . . .
H69 H 0.413491 0.465204 0.467566 0.090 Uiso 1 1 calc R U . . .
C70 C 0.4658(3) 0.44493(19) 0.5405(3) 0.0652(16) Uani 1 1 d . U . . .
H70 H 0.515336 0.446956 0.527404 0.078 Uiso 1 1 calc R U . . .
C71 C 0.4551(3) 0.43048(18) 0.5972(2) 0.0536(14) Uani 1 1 d . U . . .
C72 C 0.5247(3) 0.41932(19) 0.6365(3) 0.0611(15) Uani 1 1 d . U . . .
H72 H 0.505799 0.413588 0.674652 0.073 Uiso 1 1 calc R U . . .
C73 C 0.5642(4) 0.3751(2) 0.6181(3) 0.102(2) Uani 1 1 d . U . . .
H73A H 0.528123 0.349707 0.617201 0.153 Uiso 1 1 calc R U . . .
H73B H 0.606059 0.368100 0.644666 0.153 Uiso 1 1 calc R U . . .
H73C H 0.583504 0.379525 0.580660 0.153 Uiso 1 1 calc R U . . .
C74 C 0.5815(4) 0.4591(2) 0.6417(3) 0.104(2) Uani 1 1 d . U . . .
H74A H 0.608645 0.461697 0.607016 0.156 Uiso 1 1 calc R U . . .
H74B H 0.617511 0.453121 0.673085 0.156 Uiso 1 1 calc R U . . .
H74C H 0.554669 0.487795 0.648442 0.156 Uiso 1 1 calc R U . . .
C75 C 0.2366(3) 0.4358(2) 0.5997(3) 0.0720(17) Uani 1 1 d . U . . .
H75 H 0.239722 0.439243 0.641327 0.086 Uiso 1 1 calc R U . . .
C76 C 0.2032(4) 0.3882(3) 0.5859(3) 0.115(3) Uani 1 1 d . U . . .
H76A H 0.155561 0.384515 0.604632 0.173 Uiso 1 1 calc R U . . .
H76B H 0.238636 0.364355 0.599054 0.173 Uiso 1 1 calc R U . . .
H76C H 0.194114 0.385295 0.545353 0.173 Uiso 1 1 calc R U . . .
C77 C 0.1831(4) 0.4732(3) 0.5758(3) 0.105(2) Uani 1 1 d . U . . .
H77A H 0.176883 0.469570 0.535085 0.157 Uiso 1 1 calc R U . . .
H77B H 0.204268 0.503524 0.584456 0.157 Uiso 1 1 calc R U . . .
H77C H 0.133975 0.470247 0.592588 0.157 Uiso 1 1 calc R U . . .
C89 C 0.3763(3) 0.26202(17) 0.7844(2) 0.0423(12) Uani 1 1 d . U . . .
C100 C 0.7710(4) 0.2582(3) 0.7801(3) 0.091(2) Uani 1 1 d . U . . .
H100 H 0.745219 0.236814 0.756295 0.109 Uiso 1 1 calc R U . . .
C101 C 0.8518(4) 0.2546(3) 0.7879(3) 0.110(2) Uani 1 1 d . U . . .
H101 H 0.879191 0.231304 0.769892 0.133 Uiso 1 1 calc R U . . .
C102 C 0.8879(4) 0.2865(3) 0.8226(4) 0.113(3) Uani 1 1 d . U . . .
H102 H 0.941324 0.286341 0.825697 0.136 Uiso 1 1 calc R U . . .
C103 C 0.8494(5) 0.3186(3) 0.8530(4) 0.123(3) Uani 1 1 d . U . . .
H103 H 0.874850 0.338167 0.879378 0.147 Uiso 1 1 calc R U . . .
C104 C 0.7706(4) 0.3211(3) 0.8430(3) 0.104(2) Uani 1 1 d . U . . .
H104 H 0.743577 0.343830 0.862296 0.124 Uiso 1 1 calc R U . . .
C105 C 0.7299(4) 0.2917(2) 0.8060(3) 0.0670(16) Uani 1 1 d . U . . .
C106 C 0.6086(4) 0.3307(2) 0.7898(2) 0.0603(15) Uani 1 1 d . U . . .
C107 C 0.6379(4) 0.3792(2) 0.7811(3) 0.0837(18) Uani 1 1 d D U . . .
H10A H 0.619325 0.390612 0.744040 0.100 Uiso 0.45(2) 1 calc R U P K 1
H10B H 0.693652 0.378589 0.781417 0.100 Uiso 0.45(2) 1 calc R U P K 1
H10C H 0.619394 0.389076 0.743359 0.100 Uiso 0.55(2) 1 calc R U P K 2
H10D H 0.693451 0.377016 0.780002 0.100 Uiso 0.55(2) 1 calc R U P K 2
Si2 Si 0.6040(15) 0.4223(9) 0.8418(10) 0.105(3) Uani 0.45(2) 1 d . U P K 1
C108 C 0.6952(11) 0.4641(7) 0.8454(10) 0.139(6) Uani 0.45(2) 1 d D U P K 1
H10E H 0.684427 0.491213 0.867978 0.209 Uiso 0.45(2) 1 calc R U P K 1
H10F H 0.706910 0.473725 0.807472 0.209 Uiso 0.45(2) 1 calc R U P K 1
H10G H 0.738352 0.447627 0.862525 0.209 Uiso 0.45(2) 1 calc R U P K 1
C109 C 0.5988(14) 0.3935(6) 0.9072(5) 0.121(6) Uani 0.45(2) 1 d D U P K 1
H10H H 0.595343 0.416231 0.937283 0.181 Uiso 0.45(2) 1 calc R U P K 1
H10I H 0.644053 0.374800 0.913939 0.181 Uiso 0.45(2) 1 calc R U P K 1
H10J H 0.554178 0.373791 0.906531 0.181 Uiso 0.45(2) 1 calc R U P K 1
C110 C 0.5236(11) 0.4551(7) 0.8127(8) 0.122(6) Uani 0.45(2) 1 d D U P K 1
H11A H 0.492305 0.435314 0.788069 0.182 Uiso 0.45(2) 1 calc R U P K 1
H11B H 0.541813 0.481164 0.791133 0.182 Uiso 0.45(2) 1 calc R U P K 1
H11C H 0.493540 0.466469 0.843216 0.182 Uiso 0.45(2) 1 calc R U P K 1
Si2A Si 0.6170(12) 0.4255(8) 0.8296(8) 0.107(3) Uani 0.55(2) 1 d . U P K 2
C96A C 0.551(2) 0.1834(7) 0.9088(6) 0.070(3) Uani 0.364(10) 1 d D U P A 2
H96C H 0.571170 0.156365 0.889538 0.084 Uiso 0.364(10) 1 calc R U P A 2
H96D H 0.495227 0.180141 0.909789 0.084 Uiso 0.364(10) 1 calc R U P A 2
C97A C 0.5859(13) 0.1878(6) 0.9683(5) 0.079(3) Uani 0.364(10) 1 d D U P A 2
H97C H 0.637714 0.175296 0.970572 0.094 Uiso 0.364(10) 1 calc R U P A 2
H97D H 0.555203 0.171780 0.995883 0.094 Uiso 0.364(10) 1 calc R U P A 2
C98A C 0.5859(12) 0.2400(6) 0.9781(4) 0.081(3) Uani 0.364(10) 1 d D U P A 2
H98C H 0.538109 0.249938 0.994206 0.097 Uiso 0.364(10) 1 calc R U P A 2
H98D H 0.628227 0.249028 1.004132 0.097 Uiso 0.364(10) 1 calc R U P A 2
C99A C 0.5944(12) 0.2608(4) 0.9227(5) 0.072(3) Uani 0.364(10) 1 d D U P A 2
H99C H 0.647524 0.269798 0.918079 0.087 Uiso 0.364(10) 1 calc R U P A 2
H99D H 0.562641 0.288630 0.918692 0.087 Uiso 0.364(10) 1 calc R U P A 2
Si1A Si 0.3199(7) 0.0885(4) 0.5966(4) 0.121(3) Uani 0.392(19) 1 d D U P I 2
C53A C 0.3292(17) 0.1161(7) 0.5251(5) 0.137(7) Uani 0.392(19) 1 d D U P I 2
H53D H 0.336350 0.092155 0.497043 0.206 Uiso 0.392(19) 1 calc R U P I 2
H53E H 0.372609 0.136828 0.526257 0.206 Uiso 0.392(19) 1 calc R U P I 2
H53F H 0.283370 0.133490 0.515150 0.206 Uiso 0.392(19) 1 calc R U P I 2
C54A C 0.2344(12) 0.0494(8) 0.5943(13) 0.154(6) Uani 0.392(19) 1 d D U P I 2
H54D H 0.215803 0.046089 0.632085 0.232 Uiso 0.392(19) 1 calc R U P I 2
H54E H 0.248580 0.019216 0.580071 0.232 Uiso 0.392(19) 1 calc R U P I 2
H54F H 0.194852 0.062685 0.569543 0.232 Uiso 0.392(19) 1 calc R U P I 2
C55A C 0.4104(12) 0.0555(8) 0.6159(9) 0.133(6) Uani 0.392(19) 1 d D U P I 2
H55D H 0.397738 0.026116 0.632923 0.199 Uiso 0.392(19) 1 calc R U P I 2
H55E H 0.441618 0.073582 0.642564 0.199 Uiso 0.392(19) 1 calc R U P I 2
H55F H 0.438316 0.050038 0.582038 0.199 Uiso 0.392(19) 1 calc R U P I 2
N8A N 0.1413(3) 0.20689(16) 0.8081(2) 0.0711(12) Uani 0.658(7) 1 d D U P J 2
C78A C 0.2099(3) 0.2202(2) 0.8008(2) 0.0612(13) Uani 0.658(7) 1 d D U P J 2
H78A H 0.249380 0.198274 0.803869 0.073 Uiso 0.658(7) 1 calc R U P J 2
C79A C 0.1231(4) 0.1574(3) 0.8189(4) 0.0843(18) Uani 0.658(7) 1 d D U P J 2
C80A C 0.1718(6) 0.1351(3) 0.8681(5) 0.097(2) Uani 0.658(7) 1 d D U P J 2
H80C H 0.225570 0.136459 0.859085 0.117 Uiso 0.658(7) 1 calc R U P J 2
H80D H 0.165390 0.153127 0.902688 0.117 Uiso 0.658(7) 1 calc R U P J 2
C81A C 0.1494(6) 0.0839(3) 0.8790(5) 0.107(2) Uani 0.658(7) 1 d D U P J 2
H81A H 0.180769 0.069838 0.910230 0.129 Uiso 0.658(7) 1 calc R U P J 2
C82A C 0.0633(6) 0.0838(4) 0.8912(5) 0.116(3) Uani 0.658(7) 1 d D U P J 2
H82C H 0.047555 0.051812 0.898186 0.139 Uiso 0.658(7) 1 calc R U P J 2
H82D H 0.056102 0.101471 0.925977 0.139 Uiso 0.658(7) 1 calc R U P J 2
C83A C 0.0111(6) 0.1041(3) 0.8440(5) 0.106(2) Uani 0.658(7) 1 d D U P J 2
H83A H -0.043135 0.103024 0.853372 0.127 Uiso 0.658(7) 1 calc R U P J 2
C84A C 0.0264(6) 0.0780(4) 0.7889(5) 0.116(3) Uani 0.658(7) 1 d D U P J 2
H84C H -0.004205 0.092268 0.757991 0.139 Uiso 0.658(7) 1 calc R U P J 2
H84D H 0.008747 0.045964 0.792751 0.139 Uiso 0.658(7) 1 calc R U P J 2
C85A C 0.1108(7) 0.0770(3) 0.7719(5) 0.113(2) Uani 0.658(7) 1 d D U P J 2
H85A H 0.117929 0.058365 0.737387 0.136 Uiso 0.658(7) 1 calc R U P J 2
C86A C 0.1548(6) 0.0569(4) 0.8239(5) 0.112(3) Uani 0.658(7) 1 d D U P J 2
H86C H 0.136345 0.025323 0.830126 0.134 Uiso 0.658(7) 1 calc R U P J 2
H86D H 0.208565 0.054585 0.815015 0.134 Uiso 0.658(7) 1 calc R U P J 2
C87A C 0.1387(7) 0.1281(3) 0.7654(4) 0.105(2) Uani 0.658(7) 1 d D U P J 2
H87C H 0.193394 0.128117 0.759142 0.126 Uiso 0.658(7) 1 calc R U P J 2
H87D H 0.112539 0.142142 0.732322 0.126 Uiso 0.658(7) 1 calc R U P J 2
C88A C 0.0382(4) 0.1546(3) 0.8312(6) 0.102(2) Uani 0.658(7) 1 d D U P J 2
H88C H 0.008337 0.166670 0.798594 0.122 Uiso 0.658(7) 1 calc R U P J 2
H88D H 0.028381 0.174387 0.863785 0.122 Uiso 0.658(7) 1 calc R U P J 2
C18A C 0.3889(14) 0.0325(6) 0.7925(13) 0.109(6) Uani 0.49(3) 1 d D U P G 2
H18D H 0.421202 0.005276 0.792459 0.163 Uiso 0.49(3) 1 calc R U P G 2
H18E H 0.355988 0.032723 0.758567 0.163 Uiso 0.49(3) 1 calc R U P G 2
H18F H 0.358128 0.031907 0.825548 0.163 Uiso 0.49(3) 1 calc R U P G 2
C19A C 0.3920(13) 0.1205(7) 0.8066(11) 0.100(6) Uani 0.49(3) 1 d D U P G 2
H19D H 0.380194 0.120983 0.846288 0.150 Uiso 0.49(3) 1 calc R U P G 2
H19E H 0.345069 0.120510 0.783539 0.150 Uiso 0.49(3) 1 calc R U P G 2
H19F H 0.421673 0.147701 0.797898 0.150 Uiso 0.49(3) 1 calc R U P G 2
C21A C 0.7743(12) 0.1224(9) 0.8634(10) 0.095(6) Uani 0.306(12) 1 d D U P H 2
H21D H 0.743437 0.147278 0.877734 0.142 Uiso 0.306(12) 1 calc R U P H 2
H21E H 0.815038 0.135405 0.842025 0.142 Uiso 0.306(12) 1 calc R U P H 2
H21F H 0.795726 0.104383 0.894747 0.142 Uiso 0.306(12) 1 calc R U P H 2
C22A C 0.7649(14) 0.0467(5) 0.8091(13) 0.092(6) Uani 0.306(12) 1 d D U P H 2
H22D H 0.762543 0.024678 0.839900 0.138 Uiso 0.306(12) 1 calc R U P H 2
H22E H 0.817619 0.053312 0.801794 0.138 Uiso 0.306(12) 1 calc R U P H 2
H22F H 0.739871 0.033752 0.775350 0.138 Uiso 0.306(12) 1 calc R U P H 2
C24A C 0.8354(5) 0.3452(3) 0.6105(4) 0.079(2) Uani 0.493(4) 1 d D U P C 2
C25A C 0.7715(5) 0.3802(3) 0.6002(7) 0.095(2) Uani 0.493(4) 1 d D U P C 2
H25C H 0.738512 0.379952 0.632575 0.114 Uiso 0.493(4) 1 calc R U P C 2
H25D H 0.740754 0.371064 0.566589 0.114 Uiso 0.493(4) 1 calc R U P C 2
C26A C 0.8020(8) 0.4302(4) 0.5918(6) 0.101(3) Uani 0.493(4) 1 d D U P C 2
H26A H 0.760065 0.452313 0.583429 0.121 Uiso 0.493(4) 1 calc R U P C 2
C27A C 0.8491(7) 0.4442(4) 0.6447(6) 0.108(3) Uani 0.493(4) 1 d D U P C 2
H27C H 0.873560 0.474024 0.637287 0.129 Uiso 0.493(4) 1 calc R U P C 2
H27D H 0.814385 0.449142 0.675461 0.129 Uiso 0.493(4) 1 calc R U P C 2
C28A C 0.9096(7) 0.4105(4) 0.6648(6) 0.109(3) Uani 0.493(4) 1 d D U P C 2
H28A H 0.935863 0.419920 0.700807 0.131 Uiso 0.493(4) 1 calc R U P C 2
C29A C 0.9623(7) 0.4103(5) 0.6142(6) 0.107(3) Uani 0.493(4) 1 d D U P C 2
H29C H 1.004392 0.389006 0.623460 0.129 Uiso 0.493(4) 1 calc R U P C 2
H29D H 0.984156 0.441368 0.611157 0.129 Uiso 0.493(4) 1 calc R U P C 2
C30A C 0.9281(7) 0.3967(4) 0.5552(6) 0.102(3) Uani 0.493(4) 1 d D U P C 2
H30A H 0.965576 0.398117 0.525162 0.122 Uiso 0.493(4) 1 calc R U P C 2
C31A C 0.8585(7) 0.4288(4) 0.5435(6) 0.107(3) Uani 0.493(4) 1 d D U P C 2
H31C H 0.876759 0.460325 0.536857 0.128 Uiso 0.493(4) 1 calc R U P C 2
H31D H 0.831251 0.418367 0.508800 0.128 Uiso 0.493(4) 1 calc R U P C 2
C32A C 0.8807(8) 0.3597(3) 0.6652(5) 0.097(3) Uani 0.493(4) 1 d D U P C 2
H32C H 0.924497 0.339019 0.670796 0.116 Uiso 0.493(4) 1 calc R U P C 2
H32D H 0.848148 0.355629 0.697419 0.116 Uiso 0.493(4) 1 calc R U P C 2
C33A C 0.8900(7) 0.3465(3) 0.5610(5) 0.093(2) Uani 0.493(4) 1 d D U P C 2
H33C H 0.861730 0.338763 0.525668 0.112 Uiso 0.493(4) 1 calc R U P C 2
H33D H 0.929974 0.323226 0.567338 0.112 Uiso 0.493(4) 1 calc R U P C 2
C35A C 0.5623(4) 0.2379(4) 0.5382(3) 0.072(2) Uani 0.446(16) 1 d D U P D 2
C36A C 0.6052(8) 0.2676(5) 0.5071(5) 0.086(3) Uani 0.446(16) 1 d D U P D 2
H36A H 0.616978 0.297446 0.520832 0.104 Uiso 0.446(16) 1 calc R U P D 2
C37A C 0.6314(10) 0.2530(7) 0.4541(6) 0.097(3) Uani 0.446(16) 1 d D U P D 2
H37A H 0.660706 0.273137 0.432658 0.117 Uiso 0.446(16) 1 calc R U P D 2
C38A C 0.6145(10) 0.2104(7) 0.4345(6) 0.099(3) Uani 0.446(16) 1 d D U P D 2
H38A H 0.632382 0.201287 0.399357 0.119 Uiso 0.446(16) 1 calc R U P D 2
C39A C 0.5710(12) 0.1790(6) 0.4648(6) 0.099(3) Uani 0.446(16) 1 d D U P D 2
H39A H 0.559308 0.149282 0.450796 0.119 Uiso 0.446(16) 1 calc R U P D 2
C40A C 0.5452(9) 0.1947(5) 0.5184(5) 0.086(3) Uani 0.446(16) 1 d D U P D 2
H40A H 0.515992 0.174771 0.540099 0.103 Uiso 0.446(16) 1 calc R U P D 2
C41A C 0.3575(10) 0.2509(4) 0.4982(4) 0.082(3) Uani 0.478(11) 1 d D U P B 2
H41C H 0.386920 0.222068 0.501480 0.099 Uiso 0.478(11) 1 calc R U P B 2
H41D H 0.303221 0.243209 0.497980 0.099 Uiso 0.478(11) 1 calc R U P B 2
C42A C 0.3756(11) 0.2760(5) 0.4463(4) 0.090(3) Uani 0.478(11) 1 d D U P B 2
H42C H 0.339672 0.268133 0.414989 0.108 Uiso 0.478(11) 1 calc R U P B 2
H42D H 0.427397 0.269081 0.435134 0.108 Uiso 0.478(11) 1 calc R U P B 2
C43A C 0.3676(11) 0.3294(4) 0.4640(5) 0.092(3) Uani 0.478(11) 1 d D U P B 2
H43C H 0.400952 0.349219 0.442257 0.110 Uiso 0.478(11) 1 calc R U P B 2
H43D H 0.315005 0.340160 0.458501 0.110 Uiso 0.478(11) 1 calc R U P B 2
C44A C 0.3907(11) 0.3287(4) 0.5219(4) 0.082(3) Uani 0.478(11) 1 d D U P B 2
H44C H 0.361603 0.351724 0.542377 0.098 Uiso 0.478(11) 1 calc R U P B 2
H44D H 0.444720 0.336738 0.526230 0.098 Uiso 0.478(11) 1 calc R U P B 2
C45A C 0.1779(6) 0.2558(4) 0.6427(5) 0.071(3) Uani 0.439(14) 1 d D U P E 2
H45A H 0.204608 0.277175 0.665972 0.086 Uiso 0.439(14) 1 calc R U P E 2
C46A C 0.0984(6) 0.2606(6) 0.6340(7) 0.080(3) Uani 0.439(14) 1 d D U P E 2
H46A H 0.072158 0.284828 0.651230 0.096 Uiso 0.439(14) 1 calc R U P E 2
C47A C 0.0590(6) 0.2279(5) 0.5984(7) 0.086(3) Uani 0.439(14) 1 d D U P E 2
H47A H 0.006124 0.230564 0.592111 0.103 Uiso 0.439(14) 1 calc R U P E 2
C48A C 0.0972(7) 0.1928(5) 0.5735(8) 0.082(3) Uani 0.439(14) 1 d D U P E 2
H48A H 0.070466 0.171494 0.550100 0.098 Uiso 0.439(14) 1 calc R U P E 2
C49A C 0.1769(6) 0.1884(4) 0.5826(6) 0.076(3) Uani 0.439(14) 1 d D U P E 2
H49A H 0.202815 0.164201 0.565160 0.091 Uiso 0.439(14) 1 calc R U P E 2
C50A C 0.2177(4) 0.2199(3) 0.6175(4) 0.068(2) Uani 0.439(14) 1 d D U P E 2
C90A C 0.3829(5) 0.2674(4) 0.8840(3) 0.071(2) Uani 0.368(15) 1 d D U P F 2
C91A C 0.3465(9) 0.2357(5) 0.9176(5) 0.089(3) Uani 0.368(15) 1 d D U P F 2
H91A H 0.340866 0.204618 0.906328 0.107 Uiso 0.368(15) 1 calc R U P F 2
C92A C 0.3181(11) 0.2513(7) 0.9691(6) 0.097(3) Uani 0.368(15) 1 d D U P F 2
H92A H 0.293266 0.230153 0.992301 0.116 Uiso 0.368(15) 1 calc R U P F 2
C93A C 0.3256(12) 0.2958(8) 0.9861(6) 0.101(3) Uani 0.368(15) 1 d D U P F 2
H93A H 0.305969 0.304940 1.020662 0.121 Uiso 0.368(15) 1 calc R U P F 2
C94A C 0.3619(13) 0.3286(6) 0.9531(6) 0.100(3) Uani 0.368(15) 1 d D U P F 2
H94A H 0.367351 0.359610 0.964537 0.120 Uiso 0.368(15) 1 calc R U P F 2
C95A C 0.3901(10) 0.3122(5) 0.9014(5) 0.088(3) Uani 0.368(15) 1 d D U P F 2
H95A H 0.414847 0.333329 0.878096 0.105 Uiso 0.368(15) 1 calc R U P F 2
C111 C 0.6633(12) 0.4791(4) 0.8153(9) 0.152(6) Uani 0.55(2) 1 d D U P K 2
H11D H 0.716652 0.473364 0.809180 0.227 Uiso 0.55(2) 1 calc R U P K 2
H11E H 0.658781 0.499837 0.847233 0.227 Uiso 0.55(2) 1 calc R U P K 2
H11F H 0.639634 0.493129 0.781731 0.227 Uiso 0.55(2) 1 calc R U P K 2
C112 C 0.6367(12) 0.4077(6) 0.9080(5) 0.126(5) Uani 0.55(2) 1 d D U P K 2
H11G H 0.609180 0.379396 0.915731 0.189 Uiso 0.55(2) 1 calc R U P K 2
H11H H 0.619875 0.432195 0.932586 0.189 Uiso 0.55(2) 1 calc R U P K 2
H11I H 0.690749 0.402537 0.914810 0.189 Uiso 0.55(2) 1 calc R U P K 2
C113 C 0.5032(7) 0.4356(6) 0.8248(8) 0.121(5) Uani 0.55(2) 1 d D U P K 2
H11J H 0.487899 0.446393 0.787237 0.181 Uiso 0.55(2) 1 calc R U P K 2
H11K H 0.489556 0.458560 0.852553 0.181 Uiso 0.55(2) 1 calc R U P K 2
H11L H 0.477556 0.406623 0.832410 0.181 Uiso 0.55(2) 1 calc R U P K 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
Y1 O1 2.141(3) . ?
Y1 O2 2.356(3) . ?
Y1 O3 2.322(3) . ?
Y1 O7 2.300(3) . ?
Y1 O8 2.431(3) . ?
Y1 N9 2.486(4) . ?
Y1 N10 2.402(4) . ?
Y2 O3 2.451(3) . ?
Y2 O4 2.295(4) . ?
Y2 O5 2.138(3) . ?
Y2 O6 2.338(4) . ?
Y2 O8 2.310(3) . ?
Y2 N4 2.463(4) . ?
Y2 N5 2.393(4) . ?
O1 C10 1.309(5) . ?
O2 C96 1.462(7) . ?
O2 C99 1.454(7) . ?
O2 C96A 1.460(9) . ?
O2 C99A 1.449(9) . ?
C96 H96A 0.9700 . ?
C96 H96B 0.9700 . ?
C96 C97 1.510(9) . ?
C97 H97A 0.9700 . ?
C97 H97B 0.9700 . ?
C97 C98 1.515(11) . ?
C98 H98A 0.9700 . ?
C98 H98B 0.9700 . ?
C98 C99 1.450(10) . ?
C99 H99A 0.9700 . ?
C99 H99B 0.9700 . ?
O3 C34 1.312(5) . ?
O4 C51 1.296(6) . ?
O5 C65 1.319(6) . ?
O6 C41 1.460(8) . ?
O6 C44 1.451(9) . ?
O6 C41A 1.467(9) . ?
O6 C44A 1.450(9) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 C42 1.457(11) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 C43 1.583(11) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C43 C44 1.400(10) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
O7 C106 1.293(6) . ?
O8 C89 1.305(5) . ?
N1 C1 1.372(6) . ?
N1 C8 1.390(6) . ?
N1 C9 1.463(6) . ?
N2 C10 1.281(6) . ?
N2 C11 1.419(6) . ?
N3 C24 1.457(8) . ?
N3 C23 1.252(6) . ?
N3 C24A 1.465(8) . ?
C24 C25 1.517(7) . ?
C24 C32 1.529(8) . ?
C24 C33 1.532(7) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C26 1.533(8) . ?
C26 H26 0.9800 . ?
C26 C27 1.510(9) . ?
C26 C31 1.529(9) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C28 1.502(9) . ?
C28 H28 0.9800 . ?
C28 C29 1.533(9) . ?
C28 C32 1.534(8) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.540(8) . ?
C30 H30 0.9800 . ?
C30 C31 1.532(8) . ?
C30 C33 1.575(8) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
N4 C35 1.443(8) . ?
N4 C34 1.294(6) . ?
N4 C35A 1.435(8) . ?
C35 C36 1.358(10) . ?
C35 C40 1.353(10) . ?
C36 H36 0.9300 . ?
C36 C37 1.407(11) . ?
C37 H37 0.9300 . ?
C37 C38 1.326(14) . ?
C38 H38 0.9300 . ?
C38 C39 1.388(14) . ?
C39 H39 0.9300 . ?
C39 C40 1.422(11) . ?
C40 H40 0.9300 . ?
N5 C50 1.404(8) . ?
N5 C51 1.330(7) . ?
N5 C50A 1.410(8) . ?
C45 H45 0.9300 . ?
C45 C46 1.394(9) . ?
C45 C50 1.387(9) . ?
C46 H46 0.9300 . ?
C46 C47 1.409(12) . ?
C47 H47 0.9300 . ?
C47 C48 1.353(12) . ?
C48 H48 0.9300 . ?
C48 C49 1.399(10) . ?
C49 H49 0.9300 . ?
C49 C50 1.386(9) . ?
N6 C56 1.367(6) . ?
N6 C63 1.385(6) . ?
N6 C64 1.463(6) . ?
N7 C65 1.281(6) . ?
N7 C66 1.416(6) . ?
N9 C90 1.427(7) . ?
N9 C89 1.270(6) . ?
N9 C90A 1.423(9) . ?
C90 C91 1.366(9) . ?
C90 C95 1.354(10) . ?
C91 H91 0.9300 . ?
C91 C92 1.402(10) . ?
C92 H92 0.9300 . ?
C92 C93 1.331(12) . ?
C93 H93 0.9300 . ?
C93 C94 1.382(12) . ?
C94 H94 0.9300 . ?
C94 C95 1.402(10) . ?
C95 H95 0.9300 . ?
N10 C105 1.402(7) . ?
N10 C106 1.316(7) . ?
C1 C2 1.390(6) . ?
C1 C34 1.479(6) . ?
C2 C3 1.437(7) . ?
C2 C23 1.447(7) . ?
C3 C4 1.404(7) . ?
C3 C8 1.410(7) . ?
C4 H4 0.9300 . ?
C4 C5 1.376(7) . ?
C5 H5 0.9300 . ?
C5 C6 1.382(8) . ?
C6 H6 0.9300 . ?
C6 C7 1.389(7) . ?
C7 H7 0.9300 . ?
C7 C8 1.380(7) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.517(7) . ?
C11 C12 1.398(7) . ?
C11 C16 1.394(7) . ?
C12 C13 1.393(7) . ?
C12 C20 1.503(7) . ?
C13 H13 0.9300 . ?
C13 C14 1.380(8) . ?
C14 H14 0.9300 . ?
C14 C15 1.345(8) . ?
C15 H15 0.9300 . ?
C15 C16 1.394(8) . ?
C16 C17 1.507(8) . ?
C17 H17 0.9800 . ?
C17 H17A 0.9800 . ?
C17 C18 1.507(10) . ?
C17 C19 1.527(10) . ?
C17 C18A 1.514(11) . ?
C17 C19A 1.539(11) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20 0.9800 . ?
C20 H20A 0.9800 . ?
C20 C21 1.511(9) . ?
C20 C22 1.528(9) . ?
C20 C21A 1.505(11) . ?
C20 C22A 1.504(11) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23 0.9300 . ?
C51 C52 1.490(8) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C52 H52C 0.9700 . ?
C52 H52D 0.9700 . ?
C52 Si1 1.862(8) . ?
C52 Si1A 1.864(9) . ?
Si1 C53 1.866(11) . ?
Si1 C54 1.858(10) . ?
Si1 C55 1.874(9) . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C56 C57 1.367(6) . ?
C56 C89 1.500(7) . ?
C57 C78 1.436(7) . ?
C57 C58 1.440(7) . ?
C57 C78A 1.436(7) . ?
N8 C78 1.271(6) . ?
N8 C79 1.466(8) . ?
C78 H78 0.9300 . ?
C79 C80 1.537(8) . ?
C79 C87 1.541(8) . ?
C79 C88 1.527(7) . ?
C80 H80A 0.9700 . ?
C80 H80B 0.9700 . ?
C80 C81 1.538(8) . ?
C81 H81 0.9800 . ?
C81 C82 1.529(8) . ?
C81 C86 1.518(9) . ?
C82 H82A 0.9700 . ?
C82 H82B 0.9700 . ?
C82 C83 1.530(8) . ?
C83 H83 0.9800 . ?
C83 C84 1.521(8) . ?
C83 C88 1.546(8) . ?
C84 H84A 0.9700 . ?
C84 H84B 0.9700 . ?
C84 C85 1.540(9) . ?
C85 H85 0.9800 . ?
C85 C86 1.524(9) . ?
C85 C87 1.542(8) . ?
C86 H86A 0.9700 . ?
C86 H86B 0.9700 . ?
C87 H87A 0.9700 . ?
C87 H87B 0.9700 . ?
C88 H88A 0.9700 . ?
C88 H88B 0.9700 . ?
C58 C59 1.416(7) . ?
C58 C63 1.409(7) . ?
C59 H59 0.9300 . ?
C59 C60 1.378(8) . ?
C60 H60 0.9300 . ?
C60 C61 1.384(8) . ?
C61 H61 0.9300 . ?
C61 C62 1.373(7) . ?
C62 H62 0.9300 . ?
C62 C63 1.378(7) . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C64 C65 1.504(7) . ?
C66 C67 1.404(7) . ?
C66 C71 1.399(7) . ?
C67 C68 1.386(7) . ?
C67 C75 1.519(7) . ?
C68 H68 0.9300 . ?
C68 C69 1.364(8) . ?
C69 H69 0.9300 . ?
C69 C70 1.353(8) . ?
C70 H70 0.9300 . ?
C70 C71 1.411(7) . ?
C71 C72 1.523(7) . ?
C72 H72 0.9800 . ?
C72 C73 1.508(7) . ?
C72 C74 1.508(7) . ?
C73 H73A 0.9600 . ?
C73 H73B 0.9600 . ?
C73 H73C 0.9600 . ?
C74 H74A 0.9600 . ?
C74 H74B 0.9600 . ?
C74 H74C 0.9600 . ?
C75 H75 0.9800 . ?
C75 C76 1.510(8) . ?
C75 C77 1.509(8) . ?
C76 H76A 0.9600 . ?
C76 H76B 0.9600 . ?
C76 H76C 0.9600 . ?
C77 H77A 0.9600 . ?
C77 H77B 0.9600 . ?
C77 H77C 0.9600 . ?
C100 H100 0.9300 . ?
C100 C101 1.415(9) . ?
C100 C105 1.353(8) . ?
C101 H101 0.9300 . ?
C101 C102 1.358(10) . ?
C102 H102 0.9300 . ?
C102 C103 1.355(10) . ?
C103 H103 0.9300 . ?
C103 C104 1.384(9) . ?
C104 H104 0.9300 . ?
C104 C105 1.381(8) . ?
C106 C107 1.492(7) . ?
C107 H10A 0.9700 . ?
C107 H10B 0.9700 . ?
C107 H10C 0.9700 . ?
C107 H10D 0.9700 . ?
C107 Si2 1.99(2) . ?
C107 Si2A 1.79(2) . ?
Si2 C108 1.99(3) . ?
Si2 C109 1.74(3) . ?
Si2 C110 1.80(3) . ?
C108 H10E 0.9600 . ?
C108 H10F 0.9600 . ?
C108 H10G 0.9600 . ?
C109 H10H 0.9600 . ?
C109 H10I 0.9600 . ?
C109 H10J 0.9600 . ?
C110 H11A 0.9600 . ?
C110 H11B 0.9600 . ?
C110 H11C 0.9600 . ?
Si2A C111 1.77(2) . ?
Si2A C112 1.92(2) . ?
Si2A C113 2.00(2) . ?
C96A H96C 0.9700 . ?
C96A H96D 0.9700 . ?
C96A C97A 1.505(11) . ?
C97A H97C 0.9700 . ?
C97A H97D 0.9700 . ?
C97A C98A 1.509(12) . ?
C98A H98C 0.9700 . ?
C98A H98D 0.9700 . ?
C98A C99A 1.442(11) . ?
C99A H99C 0.9700 . ?
C99A H99D 0.9700 . ?
Si1A C53A 1.864(12) . ?
Si1A C54A 1.860(11) . ?
Si1A C55A 1.876(11) . ?
C53A H53D 0.9600 . ?
C53A H53E 0.9600 . ?
C53A H53F 0.9600 . ?
C54A H54D 0.9600 . ?
C54A H54E 0.9600 . ?
C54A H54F 0.9600 . ?
C55A H55D 0.9600 . ?
C55A H55E 0.9600 . ?
C55A H55F 0.9600 . ?
N8A C78A 1.271(6) . ?
N8A C79A 1.473(8) . ?
C78A H78A 0.9300 . ?
C79A C80A 1.539(9) . ?
C79A C87A 1.540(9) . ?
C79A C88A 1.520(8) . ?
C80A H80C 0.9700 . ?
C80A H80D 0.9700 . ?
C80A C81A 1.538(9) . ?
C81A H81A 0.9800 . ?
C81A C82A 1.539(10) . ?
C81A C86A 1.510(10) . ?
C82A H82C 0.9700 . ?
C82A H82D 0.9700 . ?
C82A C83A 1.517(10) . ?
C83A H83A 0.9800 . ?
C83A C84A 1.524(10) . ?
C83A C88A 1.549(9) . ?
C84A H84C 0.9700 . ?
C84A H84D 0.9700 . ?
C84A C85A 1.540(10) . ?
C85A H85A 0.9800 . ?
C85A C86A 1.522(10) . ?
C85A C87A 1.547(9) . ?
C86A H86C 0.9700 . ?
C86A H86D 0.9700 . ?
C87A H87C 0.9700 . ?
C87A H87D 0.9700 . ?
C88A H88C 0.9700 . ?
C88A H88D 0.9700 . ?
C18A H18D 0.9600 . ?
C18A H18E 0.9600 . ?
C18A H18F 0.9600 . ?
C19A H19D 0.9600 . ?
C19A H19E 0.9600 . ?
C19A H19F 0.9600 . ?
C21A H21D 0.9600 . ?
C21A H21E 0.9600 . ?
C21A H21F 0.9600 . ?
C22A H22D 0.9600 . ?
C22A H22E 0.9600 . ?
C22A H22F 0.9600 . ?
C24A C25A 1.509(9) . ?
C24A C32A 1.533(10) . ?
C24A C33A 1.530(9) . ?
C25A H25C 0.9700 . ?
C25A H25D 0.9700 . ?
C25A C26A 1.537(10) . ?
C26A H26A 0.9800 . ?
C26A C27A 1.511(12) . ?
C26A C31A 1.530(11) . ?
C27A H27C 0.9700 . ?
C27A H27D 0.9700 . ?
C27A C28A 1.488(11) . ?
C28A H28A 0.9800 . ?
C28A C29A 1.529(12) . ?
C28A C32A 1.536(10) . ?
C29A H29C 0.9700 . ?
C29A H29D 0.9700 . ?
C29A C30A 1.532(11) . ?
C30A H30A 0.9800 . ?
C30A C31A 1.535(11) . ?
C30A C33A 1.588(10) . ?
C31A H31C 0.9700 . ?
C31A H31D 0.9700 . ?
C32A H32C 0.9700 . ?
C32A H32D 0.9700 . ?
C33A H33C 0.9700 . ?
C33A H33D 0.9700 . ?
C35A C36A 1.363(10) . ?
C35A C40A 1.346(10) . ?
C36A H36A 0.9300 . ?
C36A C37A 1.404(11) . ?
C37A H37A 0.9300 . ?
C37A C38A 1.329(15) . ?
C38A H38A 0.9300 . ?
C38A C39A 1.387(15) . ?
C39A H39A 0.9300 . ?
C39A C40A 1.423(11) . ?
C40A H40A 0.9300 . ?
C41A H41C 0.9700 . ?
C41A H41D 0.9700 . ?
C41A C42A 1.459(11) . ?
C42A H42C 0.9700 . ?
C42A H42D 0.9700 . ?
C42A C43A 1.586(12) . ?
C43A H43C 0.9700 . ?
C43A H43D 0.9700 . ?
C43A C44A 1.398(10) . ?
C44A H44C 0.9700 . ?
C44A H44D 0.9700 . ?
C45A H45A 0.9300 . ?
C45A C46A 1.397(10) . ?
C45A C50A 1.383(10) . ?
C46A H46A 0.9300 . ?
C46A C47A 1.410(13) . ?
C47A H47A 0.9300 . ?
C47A C48A 1.349(13) . ?
C48A H48A 0.9300 . ?
C48A C49A 1.402(10) . ?
C49A H49A 0.9300 . ?
C49A C50A 1.389(10) . ?
C90A C91A 1.373(10) . ?
C90A C95A 1.347(11) . ?
C91A H91A 0.9300 . ?
C91A C92A 1.397(11) . ?
C92A H92A 0.9300 . ?
C92A C93A 1.336(13) . ?
C93A H93A 0.9300 . ?
C93A C94A 1.382(13) . ?
C94A H94A 0.9300 . ?
C94A C95A 1.406(11) . ?
C95A H95A 0.9300 . ?
C111 H11D 0.9600 . ?
C111 H11E 0.9600 . ?
C111 H11F 0.9600 . ?
C112 H11G 0.9600 . ?
C112 H11H 0.9600 . ?
C112 H11I 0.9600 . ?
C113 H11J 0.9600 . ?
C113 H11K 0.9600 . ?
C113 H11L 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Y1 O2 86.56(12) . . ?
O1 Y1 O3 86.47(12) . . ?
O1 Y1 O7 163.13(13) . . ?
O1 Y1 O8 101.80(12) . . ?
O1 Y1 N9 114.57(13) . . ?
O1 Y1 N10 111.33(14) . . ?
O2 Y1 O8 128.68(12) . . ?
O2 Y1 N9 77.38(13) . . ?
O2 Y1 N10 79.84(14) . . ?
O3 Y1 O2 163.31(12) . . ?
O3 Y1 O8 67.70(10) . . ?
O3 Y1 N9 119.30(12) . . ?
O3 Y1 N10 88.62(13) . . ?
O7 Y1 O2 100.66(13) . . ?
O7 Y1 O3 82.41(12) . . ?
O7 Y1 O8 85.69(12) . . ?
O7 Y1 N9 82.05(14) . . ?
O7 Y1 N10 55.95(14) . . ?
O8 Y1 N9 52.88(12) . . ?
N10 Y1 O8 137.86(13) . . ?
N10 Y1 N9 126.71(15) . . ?
O3 Y2 N4 53.18(12) . . ?
O4 Y2 O3 87.32(12) . . ?
O4 Y2 O6 101.52(13) . . ?
O4 Y2 O8 81.58(12) . . ?
O4 Y2 N4 81.92(14) . . ?
O4 Y2 N5 56.32(14) . . ?
O5 Y2 O3 102.74(12) . . ?
O5 Y2 O4 160.37(13) . . ?
O5 Y2 O6 85.41(13) . . ?
O5 Y2 O8 86.72(12) . . ?
O5 Y2 N4 117.62(13) . . ?
O5 Y2 N5 107.77(14) . . ?
O6 Y2 O3 128.78(12) . . ?
O6 Y2 N4 77.98(14) . . ?
O6 Y2 N5 80.48(13) . . ?
O8 Y2 O3 67.55(10) . . ?
O8 Y2 O6 163.19(12) . . ?
O8 Y2 N4 118.81(13) . . ?
O8 Y2 N5 87.84(12) . . ?
N5 Y2 O3 139.34(13) . . ?
N5 Y2 N4 127.29(15) . . ?
C10 O1 Y1 159.8(3) . . ?
C96 O2 Y1 118.4(4) . . ?
C99 O2 Y1 133.3(4) . . ?
C99 O2 C96 108.2(5) . . ?
C96A O2 Y1 124.8(5) . . ?
C99A O2 Y1 124.6(6) . . ?
C99A O2 C96A 108.3(6) . . ?
O2 C96 H96A 110.8 . . ?
O2 C96 H96B 110.8 . . ?
O2 C96 C97 104.8(5) . . ?
H96A C96 H96B 108.9 . . ?
C97 C96 H96A 110.8 . . ?
C97 C96 H96B 110.8 . . ?
C96 C97 H97A 111.4 . . ?
C96 C97 H97B 111.4 . . ?
C96 C97 C98 101.9(8) . . ?
H97A C97 H97B 109.2 . . ?
C98 C97 H97A 111.4 . . ?
C98 C97 H97B 111.4 . . ?
C97 C98 H98A 110.9 . . ?
C97 C98 H98B 110.9 . . ?
H98A C98 H98B 108.9 . . ?
C99 C98 C97 104.2(7) . . ?
C99 C98 H98A 110.9 . . ?
C99 C98 H98B 110.9 . . ?
O2 C99 H99A 110.2 . . ?
O2 C99 H99B 110.2 . . ?
C98 C99 O2 107.4(6) . . ?
C98 C99 H99A 110.2 . . ?
C98 C99 H99B 110.2 . . ?
H99A C99 H99B 108.5 . . ?
Y1 O3 Y2 111.79(12) . . ?
C34 O3 Y1 143.5(3) . . ?
C34 O3 Y2 94.5(3) . . ?
C51 O4 Y2 96.2(3) . . ?
C65 O5 Y2 158.0(3) . . ?
C41 O6 Y2 128.5(5) . . ?
C44 O6 Y2 122.6(5) . . ?
C44 O6 C41 108.3(6) . . ?
C41A O6 Y2 128.9(5) . . ?
C44A O6 Y2 122.2(5) . . ?
C44A O6 C41A 107.7(6) . . ?
O6 C41 H41A 110.5 . . ?
O6 C41 H41B 110.5 . . ?
H41A C41 H41B 108.7 . . ?
C42 C41 O6 106.0(7) . . ?
C42 C41 H41A 110.5 . . ?
C42 C41 H41B 110.5 . . ?
C41 C42 H42A 111.0 . . ?
C41 C42 H42B 111.0 . . ?
C41 C42 C43 104.0(8) . . ?
H42A C42 H42B 109.0 . . ?
C43 C42 H42A 111.0 . . ?
C43 C42 H42B 111.0 . . ?
C42 C43 H43A 111.3 . . ?
C42 C43 H43B 111.3 . . ?
H43A C43 H43B 109.2 . . ?
C44 C43 C42 102.6(8) . . ?
C44 C43 H43A 111.3 . . ?
C44 C43 H43B 111.3 . . ?
O6 C44 H44A 109.8 . . ?
O6 C44 H44B 109.8 . . ?
C43 C44 O6 109.6(7) . . ?
C43 C44 H44A 109.8 . . ?
C43 C44 H44B 109.8 . . ?
H44A C44 H44B 108.2 . . ?
C106 O7 Y1 96.4(3) . . ?
Y2 O8 Y1 112.96(12) . . ?
C89 O8 Y1 94.6(3) . . ?
C89 O8 Y2 144.5(3) . . ?
C1 N1 C8 108.7(4) . . ?
C1 N1 C9 127.3(4) . . ?
C8 N1 C9 123.9(4) . . ?
C10 N2 C11 119.6(4) . . ?
C23 N3 C24 120.9(5) . . ?
C23 N3 C24A 122.7(5) . . ?
N3 C24 C25 114.8(6) . . ?
N3 C24 C32 109.6(6) . . ?
N3 C24 C33 106.7(6) . . ?
C25 C24 C32 107.5(8) . . ?
C25 C24 C33 109.7(8) . . ?
C32 C24 C33 108.5(8) . . ?
C24 C25 H25A 109.1 . . ?
C24 C25 H25B 109.1 . . ?
C24 C25 C26 112.4(8) . . ?
H25A C25 H25B 107.8 . . ?
C26 C25 H25A 109.1 . . ?
C26 C25 H25B 109.1 . . ?
C25 C26 H26 111.5 . . ?
C27 C26 C25 109.7(10) . . ?
C27 C26 H26 111.5 . . ?
C27 C26 C31 105.3(11) . . ?
C31 C26 C25 107.2(9) . . ?
C31 C26 H26 111.5 . . ?
C26 C27 H27A 108.4 . . ?
C26 C27 H27B 108.4 . . ?
H27A C27 H27B 107.4 . . ?
C28 C27 C26 115.7(12) . . ?
C28 C27 H27A 108.4 . . ?
C28 C27 H27B 108.4 . . ?
C27 C28 H28 113.0 . . ?
C27 C28 C29 101.5(10) . . ?
C27 C28 C32 111.6(10) . . ?
C29 C28 H28 113.0 . . ?
C29 C28 C32 103.9(9) . . ?
C32 C28 H28 113.0 . . ?
C28 C29 H29A 107.8 . . ?
C28 C29 H29B 107.8 . . ?
C28 C29 C30 117.9(10) . . ?
H29A C29 H29B 107.2 . . ?
C30 C29 H29A 107.8 . . ?
C30 C29 H29B 107.8 . . ?
C29 C30 H30 113.0 . . ?
C29 C30 C33 106.0(9) . . ?
C31 C30 C29 106.3(10) . . ?
C31 C30 H30 113.0 . . ?
C31 C30 C33 104.9(9) . . ?
C33 C30 H30 113.0 . . ?
C26 C31 C30 114.5(10) . . ?
C26 C31 H31A 108.6 . . ?
C26 C31 H31B 108.6 . . ?
C30 C31 H31A 108.6 . . ?
C30 C31 H31B 108.6 . . ?
H31A C31 H31B 107.6 . . ?
C24 C32 C28 113.7(8) . . ?
C24 C32 H32A 108.8 . . ?
C24 C32 H32B 108.8 . . ?
C28 C32 H32A 108.8 . . ?
C28 C32 H32B 108.8 . . ?
H32A C32 H32B 107.7 . . ?
C24 C33 C30 111.7(7) . . ?
C24 C33 H33A 109.3 . . ?
C24 C33 H33B 109.3 . . ?
C30 C33 H33A 109.3 . . ?
C30 C33 H33B 109.3 . . ?
H33A C33 H33B 107.9 . . ?
C35 N4 Y2 135.1(5) . . ?
C34 N4 Y2 94.4(3) . . ?
C34 N4 C35 120.3(7) . . ?
C34 N4 C35A 121.3(4) . . ?
C35A N4 Y2 140.6(4) . . ?
C36 C35 N4 121.4(8) . . ?
C40 C35 N4 118.0(8) . . ?
C40 C35 C36 119.6(8) . . ?
C35 C36 H36 119.9 . . ?
C35 C36 C37 120.1(10) . . ?
C37 C36 H36 119.9 . . ?
C36 C37 H37 120.0 . . ?
C38 C37 C36 120.0(11) . . ?
C38 C37 H37 120.0 . . ?
C37 C38 H38 119.1 . . ?
C37 C38 C39 121.9(11) . . ?
C39 C38 H38 119.1 . . ?
C38 C39 H39 121.6 . . ?
C38 C39 C40 116.8(11) . . ?
C40 C39 H39 121.6 . . ?
C35 C40 C39 121.2(10) . . ?
C35 C40 H40 119.4 . . ?
C39 C40 H40 119.4 . . ?
C50 N5 Y2 140.8(5) . . ?
C51 N5 Y2 90.9(4) . . ?
C51 N5 C50 127.2(6) . . ?
C51 N5 C50A 123.1(6) . . ?
C50A N5 Y2 146.0(4) . . ?
C46 C45 H45 119.3 . . ?
C50 C45 H45 119.3 . . ?
C50 C45 C46 121.4(8) . . ?
C45 C46 H46 120.9 . . ?
C45 C46 C47 118.2(9) . . ?
C47 C46 H46 120.9 . . ?
C46 C47 H47 119.6 . . ?
C48 C47 C46 120.8(9) . . ?
C48 C47 H47 119.6 . . ?
C47 C48 H48 119.9 . . ?
C47 C48 C49 120.3(9) . . ?
C49 C48 H48 119.9 . . ?
C48 C49 H49 119.8 . . ?
C50 C49 C48 120.5(9) . . ?
C50 C49 H49 119.8 . . ?
C45 C50 N5 115.4(7) . . ?
C45 C50 C49 118.8(7) . . ?
C49 C50 N5 125.8(8) . . ?
C56 N6 C63 108.2(4) . . ?
C56 N6 C64 128.2(4) . . ?
C63 N6 C64 123.5(4) . . ?
C65 N7 C66 120.8(4) . . ?
C90 N9 Y1 131.4(4) . . ?
C89 N9 Y1 93.0(3) . . ?
C89 N9 C90 126.5(4) . . ?
C89 N9 C90A 120.2(4) . . ?
C90A N9 Y1 141.2(4) . . ?
C91 C90 N9 122.2(8) . . ?
C95 C90 N9 118.8(7) . . ?
C95 C90 C91 119.0(7) . . ?
C90 C91 H91 120.6 . . ?
C90 C91 C92 118.7(9) . . ?
C92 C91 H91 120.6 . . ?
C91 C92 H92 119.1 . . ?
C93 C92 C91 121.7(10) . . ?
C93 C92 H92 119.1 . . ?
C92 C93 H93 119.5 . . ?
C92 C93 C94 120.9(10) . . ?
C94 C93 H93 119.5 . . ?
C93 C94 H94 121.7 . . ?
C93 C94 C95 116.7(10) . . ?
C95 C94 H94 121.7 . . ?
C90 C95 C94 122.9(9) . . ?
C90 C95 H95 118.5 . . ?
C94 C95 H95 118.5 . . ?
C105 N10 Y1 144.3(4) . . ?
C106 N10 Y1 91.2(3) . . ?
C106 N10 C105 124.4(5) . . ?
N1 C1 C2 110.1(4) . . ?
N1 C1 C34 120.3(4) . . ?
C2 C1 C34 129.6(5) . . ?
C1 C2 C3 106.1(4) . . ?
C1 C2 C23 126.5(5) . . ?
C3 C2 C23 127.4(5) . . ?
C4 C3 C2 133.4(5) . . ?
C4 C3 C8 119.1(5) . . ?
C8 C3 C2 107.4(4) . . ?
C3 C4 H4 121.4 . . ?
C5 C4 C3 117.2(5) . . ?
C5 C4 H4 121.4 . . ?
C4 C5 H5 118.2 . . ?
C4 C5 C6 123.5(6) . . ?
C6 C5 H5 118.2 . . ?
C5 C6 H6 120.0 . . ?
C5 C6 C7 120.0(6) . . ?
C7 C6 H6 120.0 . . ?
C6 C7 H7 121.2 . . ?
C8 C7 C6 117.6(5) . . ?
C8 C7 H7 121.2 . . ?
N1 C8 C3 107.7(4) . . ?
C7 C8 N1 129.8(5) . . ?
C7 C8 C3 122.5(5) . . ?
N1 C9 H9A 109.2 . . ?
N1 C9 H9B 109.2 . . ?
N1 C9 C10 112.0(4) . . ?
H9A C9 H9B 107.9 . . ?
C10 C9 H9A 109.2 . . ?
C10 C9 H9B 109.2 . . ?
O1 C10 C9 116.0(4) . . ?
N2 C10 O1 127.6(5) . . ?
N2 C10 C9 116.4(5) . . ?
C12 C11 N2 118.9(5) . . ?
C16 C11 N2 119.9(5) . . ?
C16 C11 C12 121.0(6) . . ?
C11 C12 C20 120.1(6) . . ?
C13 C12 C11 117.7(6) . . ?
C13 C12 C20 122.3(6) . . ?
C12 C13 H13 119.2 . . ?
C14 C13 C12 121.6(6) . . ?
C14 C13 H13 119.2 . . ?
C13 C14 H14 120.2 . . ?
C15 C14 C13 119.6(6) . . ?
C15 C14 H14 120.2 . . ?
C14 C15 H15 119.1 . . ?
C14 C15 C16 121.9(6) . . ?
C16 C15 H15 119.1 . . ?
C11 C16 C15 118.2(6) . . ?
C11 C16 C17 120.7(6) . . ?
C15 C16 C17 121.0(6) . . ?
C16 C17 H17 107.4 . . ?
C16 C17 H17A 106.2 . . ?
C16 C17 C18 108.2(10) . . ?
C16 C17 C19 112.5(9) . . ?
C16 C17 C18A 116.2(10) . . ?
C16 C17 C19A 109.1(10) . . ?
C18 C17 H17 107.4 . . ?
C18 C17 C19 113.7(9) . . ?
C19 C17 H17 107.4 . . ?
C18A C17 H17A 106.2 . . ?
C18A C17 C19A 112.2(9) . . ?
C19A C17 H17A 106.2 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C12 C20 H20 106.3 . . ?
C12 C20 H20A 106.3 . . ?
C12 C20 C21 113.6(6) . . ?
C12 C20 C22 113.5(6) . . ?
C12 C20 C21A 112.9(10) . . ?
C12 C20 C22A 111.4(11) . . ?
C21 C20 H20 106.3 . . ?
C21 C20 C22 110.3(7) . . ?
C22 C20 H20 106.3 . . ?
C21A C20 H20A 106.3 . . ?
C22A C20 H20A 106.3 . . ?
C22A C20 C21A 113.0(10) . . ?
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 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N3 C23 C2 121.7(5) . . ?
N3 C23 H23 119.1 . . ?
C2 C23 H23 119.1 . . ?
O3 C34 Y2 58.4(2) . . ?
O3 C34 C1 119.4(4) . . ?
N4 C34 Y2 58.9(3) . . ?
N4 C34 O3 115.1(4) . . ?
N4 C34 C1 125.3(5) . . ?
C1 C34 Y2 162.0(3) . . ?
O4 C51 Y2 55.9(3) . . ?
O4 C51 N5 115.0(5) . . ?
O4 C51 C52 117.2(6) . . ?
N5 C51 Y2 60.3(3) . . ?
N5 C51 C52 127.8(6) . . ?
C52 C51 Y2 164.6(5) . . ?
C51 C52 H52A 107.9 . . ?
C51 C52 H52B 107.9 . . ?
C51 C52 H52C 109.1 . . ?
C51 C52 H52D 109.1 . . ?
C51 C52 Si1 117.8(5) . . ?
C51 C52 Si1A 112.4(6) . . ?
H52A C52 H52B 107.2 . . ?
H52C C52 H52D 107.9 . . ?
Si1 C52 H52A 107.9 . . ?
Si1 C52 H52B 107.9 . . ?
Si1A C52 H52C 109.1 . . ?
Si1A C52 H52D 109.1 . . ?
C52 Si1 C53 111.7(5) . . ?
C52 Si1 C55 107.8(5) . . ?
C53 Si1 C55 108.9(6) . . ?
C54 Si1 C52 107.1(5) . . ?
C54 Si1 C53 109.5(7) . . ?
C54 Si1 C55 111.9(6) . . ?
Si1 C53 H53A 109.5 . . ?
Si1 C53 H53B 109.5 . . ?
Si1 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
Si1 C54 H54A 109.5 . . ?
Si1 C54 H54B 109.5 . . ?
Si1 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
Si1 C55 H55A 109.5 . . ?
Si1 C55 H55B 109.5 . . ?
Si1 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
N6 C56 C89 119.3(4) . . ?
C57 C56 N6 111.4(4) . . ?
C57 C56 C89 129.3(5) . . ?
C56 C57 C78 126.6(5) . . ?
C56 C57 C58 105.4(5) . . ?
C56 C57 C78A 126.6(5) . . ?
C58 C57 C78 127.9(5) . . ?
C78A C57 C58 127.9(5) . . ?
C78 N8 C79 122.2(6) . . ?
C57 C78 H78 119.1 . . ?
N8 C78 C57 121.9(5) . . ?
N8 C78 H78 119.1 . . ?
N8 C79 C80 114.7(7) . . ?
N8 C79 C87 108.8(7) . . ?
N8 C79 C88 107.6(7) . . ?
C80 C79 C87 106.4(9) . . ?
C88 C79 C80 109.6(8) . . ?
C88 C79 C87 109.8(8) . . ?
C79 C80 H80A 109.1 . . ?
C79 C80 H80B 109.1 . . ?
H80A C80 H80B 107.9 . . ?
C81 C80 C79 112.4(8) . . ?
C81 C80 H80A 109.1 . . ?
C81 C80 H80B 109.1 . . ?
C80 C81 H81 112.1 . . ?
C82 C81 C80 108.1(9) . . ?
C82 C81 H81 112.1 . . ?
C86 C81 C80 107.4(10) . . ?
C86 C81 H81 112.1 . . ?
C86 C81 C82 104.7(10) . . ?
C81 C82 H82A 108.5 . . ?
C81 C82 H82B 108.5 . . ?
C81 C82 C83 115.0(9) . . ?
H82A C82 H82B 107.5 . . ?
C83 C82 H82A 108.5 . . ?
C83 C82 H82B 108.5 . . ?
C82 C83 H83 112.3 . . ?
C82 C83 C88 107.4(9) . . ?
C84 C83 C82 107.6(9) . . ?
C84 C83 H83 112.3 . . ?
C84 C83 C88 104.3(10) . . ?
C88 C83 H83 112.3 . . ?
C83 C84 H84A 108.3 . . ?
C83 C84 H84B 108.3 . . ?
C83 C84 C85 116.1(9) . . ?
H84A C84 H84B 107.4 . . ?
C85 C84 H84A 108.3 . . ?
C85 C84 H84B 108.3 . . ?
C84 C85 H85 112.4 . . ?
C84 C85 C87 106.9(10) . . ?
C86 C85 C84 104.8(10) . . ?
C86 C85 H85 112.4 . . ?
C86 C85 C87 107.5(10) . . ?
C87 C85 H85 112.4 . . ?
C81 C86 C85 116.3(11) . . ?
C81 C86 H86A 108.2 . . ?
C81 C86 H86B 108.2 . . ?
C85 C86 H86A 108.2 . . ?
C85 C86 H86B 108.2 . . ?
H86A C86 H86B 107.4 . . ?
C79 C87 C85 111.6(8) . . ?
C79 C87 H87A 109.3 . . ?
C79 C87 H87B 109.3 . . ?
C85 C87 H87A 109.3 . . ?
C85 C87 H87B 109.3 . . ?
H87A C87 H87B 108.0 . . ?
C79 C88 C83 112.9(7) . . ?
C79 C88 H88A 109.0 . . ?
C79 C88 H88B 109.0 . . ?
C83 C88 H88A 109.0 . . ?
C83 C88 H88B 109.0 . . ?
H88A C88 H88B 107.8 . . ?
C59 C58 C57 133.7(5) . . ?
C63 C58 C57 107.6(5) . . ?
C63 C58 C59 118.6(5) . . ?
C58 C59 H59 121.3 . . ?
C60 C59 C58 117.5(6) . . ?
C60 C59 H59 121.3 . . ?
C59 C60 H60 118.8 . . ?
C59 C60 C61 122.4(6) . . ?
C61 C60 H60 118.8 . . ?
C60 C61 H61 119.4 . . ?
C62 C61 C60 121.2(6) . . ?
C62 C61 H61 119.4 . . ?
C61 C62 H62 121.3 . . ?
C61 C62 C63 117.5(6) . . ?
C63 C62 H62 121.3 . . ?
N6 C63 C58 107.3(5) . . ?
C62 C63 N6 129.9(5) . . ?
C62 C63 C58 122.8(5) . . ?
N6 C64 H64A 108.9 . . ?
N6 C64 H64B 108.9 . . ?
N6 C64 C65 113.3(4) . . ?
H64A C64 H64B 107.7 . . ?
C65 C64 H64A 108.9 . . ?
C65 C64 H64B 108.9 . . ?
O5 C65 C64 115.7(4) . . ?
N7 C65 O5 127.6(5) . . ?
N7 C65 C64 116.7(5) . . ?
C67 C66 N7 119.7(5) . . ?
C71 C66 N7 120.3(5) . . ?
C71 C66 C67 119.7(5) . . ?
C66 C67 C75 119.3(5) . . ?
C68 C67 C66 118.9(5) . . ?
C68 C67 C75 121.8(5) . . ?
C67 C68 H68 119.2 . . ?
C69 C68 C67 121.6(6) . . ?
C69 C68 H68 119.2 . . ?
C68 C69 H69 120.0 . . ?
C70 C69 C68 120.0(6) . . ?
C70 C69 H69 120.0 . . ?
C69 C70 H70 119.4 . . ?
C69 C70 C71 121.2(6) . . ?
C71 C70 H70 119.4 . . ?
C66 C71 C70 118.5(5) . . ?
C66 C71 C72 121.8(5) . . ?
C70 C71 C72 119.7(5) . . ?
C71 C72 H72 107.2 . . ?
C73 C72 C71 111.3(5) . . ?
C73 C72 H72 107.2 . . ?
C73 C72 C74 110.3(5) . . ?
C74 C72 C71 113.2(5) . . ?
C74 C72 H72 107.2 . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C72 C74 H74A 109.5 . . ?
C72 C74 H74B 109.5 . . ?
C72 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C67 C75 H75 107.8 . . ?
C76 C75 C67 109.6(5) . . ?
C76 C75 H75 107.8 . . ?
C77 C75 C67 114.2(5) . . ?
C77 C75 H75 107.8 . . ?
C77 C75 C76 109.4(6) . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C75 C77 H77A 109.5 . . ?
C75 C77 H77B 109.5 . . ?
C75 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
O8 C89 Y1 58.2(2) . . ?
O8 C89 C56 118.5(4) . . ?
N9 C89 Y1 60.6(3) . . ?
N9 C89 O8 116.5(5) . . ?
N9 C89 C56 124.9(5) . . ?
C56 C89 Y1 162.5(3) . . ?
C101 C100 H100 118.8 . . ?
C105 C100 H100 118.8 . . ?
C105 C100 C101 122.4(7) . . ?
C100 C101 H101 121.3 . . ?
C102 C101 C100 117.4(8) . . ?
C102 C101 H101 121.3 . . ?
C101 C102 H102 118.6 . . ?
C103 C102 C101 122.8(8) . . ?
C103 C102 H102 118.6 . . ?
C102 C103 H103 121.5 . . ?
C102 C103 C104 117.0(9) . . ?
C104 C103 H103 121.5 . . ?
C103 C104 H104 118.2 . . ?
C105 C104 C103 123.6(8) . . ?
C105 C104 H104 118.2 . . ?
C100 C105 N10 119.4(6) . . ?
C100 C105 C104 116.4(7) . . ?
C104 C105 N10 124.0(6) . . ?
O7 C106 Y1 55.8(3) . . ?
O7 C106 N10 115.5(5) . . ?
O7 C106 C107 117.4(5) . . ?
N10 C106 Y1 60.4(3) . . ?
N10 C106 C107 127.1(6) . . ?
C107 C106 Y1 167.6(4) . . ?
C106 C107 H10A 109.4 . . ?
C106 C107 H10B 109.4 . . ?
C106 C107 H10C 107.0 . . ?
C106 C107 H10D 107.0 . . ?
C106 C107 Si2 111.3(8) . . ?
C106 C107 Si2A 121.2(8) . . ?
H10A C107 H10B 108.0 . . ?
H10C C107 H10D 106.8 . . ?
Si2 C107 H10A 109.4 . . ?
Si2 C107 H10B 109.4 . . ?
Si2A C107 H10C 107.0 . . ?
Si2A C107 H10D 107.0 . . ?
C108 Si2 C107 98.1(11) . . ?
C109 Si2 C107 111.4(14) . . ?
C109 Si2 C108 108.5(15) . . ?
C109 Si2 C110 120.7(15) . . ?
C110 Si2 C107 107.6(14) . . ?
C110 Si2 C108 108.2(14) . . ?
Si2 C108 H10E 109.5 . . ?
Si2 C108 H10F 109.5 . . ?
Si2 C108 H10G 109.5 . . ?
H10E C108 H10F 109.5 . . ?
H10E C108 H10G 109.5 . . ?
H10F C108 H10G 109.5 . . ?
Si2 C109 H10H 109.5 . . ?
Si2 C109 H10I 109.5 . . ?
Si2 C109 H10J 109.5 . . ?
H10H C109 H10I 109.5 . . ?
H10H C109 H10J 109.5 . . ?
H10I C109 H10J 109.5 . . ?
Si2 C110 H11A 109.5 . . ?
Si2 C110 H11B 109.5 . . ?
Si2 C110 H11C 109.5 . . ?
H11A C110 H11B 109.5 . . ?
H11A C110 H11C 109.5 . . ?
H11B C110 H11C 109.5 . . ?
C107 Si2A C112 112.2(12) . . ?
C107 Si2A C113 107.4(12) . . ?
C111 Si2A C107 114.3(11) . . ?
C111 Si2A C112 110.3(13) . . ?
C111 Si2A C113 108.9(13) . . ?
C112 Si2A C113 103.2(10) . . ?
O2 C96A H96C 110.7 . . ?
O2 C96A H96D 110.7 . . ?
O2 C96A C97A 105.2(7) . . ?
H96C C96A H96D 108.8 . . ?
C97A C96A H96C 110.7 . . ?
C97A C96A H96D 110.7 . . ?
C96A C97A H97C 111.2 . . ?
C96A C97A H97D 111.2 . . ?
C96A C97A C98A 102.8(10) . . ?
H97C C97A H97D 109.1 . . ?
C98A C97A H97C 111.2 . . ?
C98A C97A H97D 111.2 . . ?
C97A C98A H98C 110.6 . . ?
C97A C98A H98D 110.6 . . ?
H98C C98A H98D 108.8 . . ?
C99A C98A C97A 105.6(9) . . ?
C99A C98A H98C 110.6 . . ?
C99A C98A H98D 110.6 . . ?
O2 C99A H99C 110.1 . . ?
O2 C99A H99D 110.1 . . ?
C98A C99A O2 108.1(7) . . ?
C98A C99A H99C 110.1 . . ?
C98A C99A H99D 110.1 . . ?
H99C C99A H99D 108.4 . . ?
C52 Si1A C53A 112.4(6) . . ?
C52 Si1A C55A 107.5(6) . . ?
C53A Si1A C55A 108.9(7) . . ?
C54A Si1A C52 107.4(6) . . ?
C54A Si1A C53A 109.1(8) . . ?
C54A Si1A C55A 111.6(7) . . ?
Si1A C53A H53D 109.5 . . ?
Si1A C53A H53E 109.5 . . ?
Si1A C53A H53F 109.5 . . ?
H53D C53A H53E 109.5 . . ?
H53D C53A H53F 109.5 . . ?
H53E C53A H53F 109.5 . . ?
Si1A C54A H54D 109.5 . . ?
Si1A C54A H54E 109.5 . . ?
Si1A C54A H54F 109.5 . . ?
H54D C54A H54E 109.5 . . ?
H54D C54A H54F 109.5 . . ?
H54E C54A H54F 109.5 . . ?
Si1A C55A H55D 109.5 . . ?
Si1A C55A H55E 109.5 . . ?
Si1A C55A H55F 109.5 . . ?
H55D C55A H55E 109.5 . . ?
H55D C55A H55F 109.5 . . ?
H55E C55A H55F 109.5 . . ?
C78A N8A C79A 121.3(5) . . ?
C57 C78A H78A 119.1 . . ?
N8A C78A C57 121.9(5) . . ?
N8A C78A H78A 119.1 . . ?
N8A C79A C80A 114.2(6) . . ?
N8A C79A C87A 109.6(6) . . ?
N8A C79A C88A 107.5(6) . . ?
C87A C79A C80A 105.9(8) . . ?
C88A C79A C80A 110.2(7) . . ?
C88A C79A C87A 109.5(8) . . ?
C79A C80A H80C 109.1 . . ?
C79A C80A H80D 109.1 . . ?
H80C C80A H80D 107.8 . . ?
C81A C80A C79A 112.5(7) . . ?
C81A C80A H80C 109.1 . . ?
C81A C80A H80D 109.1 . . ?
C80A C81A H81A 112.1 . . ?
C80A C81A C82A 106.7(8) . . ?
C82A C81A H81A 112.1 . . ?
C86A C81A C80A 108.6(9) . . ?
C86A C81A H81A 112.1 . . ?
C86A C81A C82A 104.8(9) . . ?
C81A C82A H82C 108.5 . . ?
C81A C82A H82D 108.5 . . ?
H82C C82A H82D 107.5 . . ?
C83A C82A C81A 115.0(8) . . ?
C83A C82A H82C 108.5 . . ?
C83A C82A H82D 108.5 . . ?
C82A C83A H83A 112.2 . . ?
C82A C83A C84A 108.0(9) . . ?
C82A C83A C88A 108.6(9) . . ?
C84A C83A H83A 112.2 . . ?
C84A C83A C88A 103.1(9) . . ?
C88A C83A H83A 112.2 . . ?
C83A C84A H84C 108.4 . . ?
C83A C84A H84D 108.4 . . ?
C83A C84A C85A 115.5(9) . . ?
H84C C84A H84D 107.5 . . ?
C85A C84A H84C 108.4 . . ?
C85A C84A H84D 108.4 . . ?
C84A C85A H85A 112.3 . . ?
C84A C85A C87A 108.3(9) . . ?
C86A C85A C84A 104.8(9) . . ?
C86A C85A H85A 112.3 . . ?
C86A C85A C87A 106.5(10) . . ?
C87A C85A H85A 112.3 . . ?
C81A C86A C85A 116.3(10) . . ?
C81A C86A H86C 108.2 . . ?
C81A C86A H86D 108.2 . . ?
C85A C86A H86C 108.2 . . ?
C85A C86A H86D 108.2 . . ?
H86C C86A H86D 107.4 . . ?
C79A C87A C85A 111.5(7) . . ?
C79A C87A H87C 109.3 . . ?
C79A C87A H87D 109.3 . . ?
C85A C87A H87C 109.3 . . ?
C85A C87A H87D 109.3 . . ?
H87C C87A H87D 108.0 . . ?
C79A C88A C83A 113.1(7) . . ?
C79A C88A H88C 109.0 . . ?
C79A C88A H88D 109.0 . . ?
C83A C88A H88C 109.0 . . ?
C83A C88A H88D 109.0 . . ?
H88C C88A H88D 107.8 . . ?
C17 C18A H18D 109.5 . . ?
C17 C18A H18E 109.5 . . ?
C17 C18A H18F 109.5 . . ?
H18D C18A H18E 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
C17 C19A H19D 109.5 . . ?
C17 C19A H19E 109.5 . . ?
C17 C19A H19F 109.5 . . ?
H19D C19A H19E 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?
C20 C21A H21D 109.5 . . ?
C20 C21A H21E 109.5 . . ?
C20 C21A H21F 109.5 . . ?
H21D C21A H21E 109.5 . . ?
H21D C21A H21F 109.5 . . ?
H21E C21A H21F 109.5 . . ?
C20 C22A H22D 109.5 . . ?
C20 C22A H22E 109.5 . . ?
C20 C22A H22F 109.5 . . ?
H22D C22A H22E 109.5 . . ?
H22D C22A H22F 109.5 . . ?
H22E C22A H22F 109.5 . . ?
N3 C24A C25A 116.2(7) . . ?
N3 C24A C32A 108.0(7) . . ?
N3 C24A C33A 106.7(6) . . ?
C25A C24A C32A 107.6(8) . . ?
C25A C24A C33A 109.9(9) . . ?
C33A C24A C32A 108.2(8) . . ?
C24A C25A H25C 109.1 . . ?
C24A C25A H25D 109.1 . . ?
C24A C25A C26A 112.3(8) . . ?
H25C C25A H25D 107.9 . . ?
C26A C25A H25C 109.1 . . ?
C26A C25A H25D 109.1 . . ?
C25A C26A H26A 111.5 . . ?
C27A C26A C25A 108.7(10) . . ?
C27A C26A H26A 111.5 . . ?
C27A C26A C31A 105.6(12) . . ?
C31A C26A C25A 107.9(9) . . ?
C31A C26A H26A 111.5 . . ?
C26A C27A H27C 108.3 . . ?
C26A C27A H27D 108.3 . . ?
H27C C27A H27D 107.4 . . ?
C28A C27A C26A 116.0(12) . . ?
C28A C27A H27C 108.3 . . ?
C28A C27A H27D 108.3 . . ?
C27A C28A H28A 113.2 . . ?
C27A C28A C29A 101.4(11) . . ?
C27A C28A C32A 112.7(10) . . ?
C29A C28A H28A 113.2 . . ?
C29A C28A C32A 102.0(9) . . ?
C32A C28A H28A 113.2 . . ?
C28A C29A H29C 107.7 . . ?
C28A C29A H29D 107.7 . . ?
C28A C29A C30A 118.5(11) . . ?
H29C C29A H29D 107.1 . . ?
C30A C29A H29C 107.7 . . ?
C30A C29A H29D 107.7 . . ?
C29A C30A H30A 113.1 . . ?
C29A C30A C31A 106.5(10) . . ?
C29A C30A C33A 107.4(10) . . ?
C31A C30A H30A 113.1 . . ?
C31A C30A C33A 102.9(10) . . ?
C33A C30A H30A 113.1 . . ?
C26A C31A C30A 114.3(10) . . ?
C26A C31A H31C 108.7 . . ?
C26A C31A H31D 108.7 . . ?
C30A C31A H31C 108.7 . . ?
C30A C31A H31D 108.7 . . ?
H31C C31A H31D 107.6 . . ?
C24A C32A C28A 114.1(8) . . ?
C24A C32A H32C 108.7 . . ?
C24A C32A H32D 108.7 . . ?
C28A C32A H32C 108.7 . . ?
C28A C32A H32D 108.7 . . ?
H32C C32A H32D 107.6 . . ?
C24A C33A C30A 111.3(7) . . ?
C24A C33A H33C 109.4 . . ?
C24A C33A H33D 109.4 . . ?
C30A C33A H33C 109.4 . . ?
C30A C33A H33D 109.4 . . ?
H33C C33A H33D 108.0 . . ?
C36A C35A N4 121.0(9) . . ?
C40A C35A N4 118.7(8) . . ?
C40A C35A C36A 120.2(8) . . ?
C35A C36A H36A 120.2 . . ?
C35A C36A C37A 119.6(10) . . ?
C37A C36A H36A 120.2 . . ?
C36A C37A H37A 119.9 . . ?
C38A C37A C36A 120.1(12) . . ?
C38A C37A H37A 119.9 . . ?
C37A C38A H38A 118.9 . . ?
C37A C38A C39A 122.2(12) . . ?
C39A C38A H38A 118.9 . . ?
C38A C39A H39A 121.7 . . ?
C38A C39A C40A 116.5(11) . . ?
C40A C39A H39A 121.7 . . ?
C35A C40A C39A 121.3(10) . . ?
C35A C40A H40A 119.3 . . ?
C39A C40A H40A 119.3 . . ?
O6 C41A H41C 110.6 . . ?
O6 C41A H41D 110.6 . . ?
H41C C41A H41D 108.7 . . ?
C42A C41A O6 105.9(7) . . ?
C42A C41A H41C 110.6 . . ?
C42A C41A H41D 110.6 . . ?
C41A C42A H42C 111.1 . . ?
C41A C42A H42D 111.1 . . ?
C41A C42A C43A 103.4(8) . . ?
H42C C42A H42D 109.1 . . ?
C43A C42A H42C 111.1 . . ?
C43A C42A H42D 111.1 . . ?
C42A C43A H43C 111.3 . . ?
C42A C43A H43D 111.3 . . ?
H43C C43A H43D 109.2 . . ?
C44A C43A C42A 102.4(9) . . ?
C44A C43A H43C 111.3 . . ?
C44A C43A H43D 111.3 . . ?
O6 C44A H44C 109.6 . . ?
O6 C44A H44D 109.6 . . ?
C43A C44A O6 110.2(7) . . ?
C43A C44A H44C 109.6 . . ?
C43A C44A H44D 109.6 . . ?
H44C C44A H44D 108.1 . . ?
C46A C45A H45A 119.3 . . ?
C50A C45A H45A 119.3 . . ?
C50A C45A C46A 121.5(9) . . ?
C45A C46A H46A 120.8 . . ?
C45A C46A C47A 118.3(10) . . ?
C47A C46A H46A 120.8 . . ?
C46A C47A H47A 119.6 . . ?
C48A C47A C46A 120.8(10) . . ?
C48A C47A H47A 119.6 . . ?
C47A C48A H48A 119.9 . . ?
C47A C48A C49A 120.2(10) . . ?
C49A C48A H48A 119.9 . . ?
C48A C49A H49A 119.7 . . ?
C50A C49A C48A 120.7(9) . . ?
C50A C49A H49A 119.7 . . ?
C45A C50A N5 116.0(8) . . ?
C45A C50A C49A 118.5(8) . . ?
C49A C50A N5 125.4(8) . . ?
C91A C90A N9 120.7(9) . . ?
C95A C90A N9 119.7(9) . . ?
C95A C90A C91A 119.6(8) . . ?
C90A C91A H91A 120.9 . . ?
C90A C91A C92A 118.3(10) . . ?
C92A C91A H91A 120.9 . . ?
C91A C92A H92A 119.1 . . ?
C93A C92A C91A 121.7(11) . . ?
C93A C92A H92A 119.1 . . ?
C92A C93A H93A 119.3 . . ?
C92A C93A C94A 121.3(11) . . ?
C94A C93A H93A 119.3 . . ?
C93A C94A H94A 121.9 . . ?
C93A C94A C95A 116.2(11) . . ?
C95A C94A H94A 121.9 . . ?
C90A C95A C94A 122.9(10) . . ?
C90A C95A H95A 118.6 . . ?
C94A C95A H95A 118.6 . . ?
Si2A C111 H11D 109.5 . . ?
Si2A C111 H11E 109.5 . . ?
Si2A C111 H11F 109.5 . . ?
H11D C111 H11E 109.5 . . ?
H11D C111 H11F 109.5 . . ?
H11E C111 H11F 109.5 . . ?
Si2A C112 H11G 109.5 . . ?
Si2A C112 H11H 109.5 . . ?
Si2A C112 H11I 109.5 . . ?
H11G C112 H11H 109.5 . . ?
H11G C112 H11I 109.5 . . ?
H11H C112 H11I 109.5 . . ?
Si2A C113 H11J 109.5 . . ?
Si2A C113 H11K 109.5 . . ?
Si2A C113 H11L 109.5 . . ?
H11J C113 H11K 109.5 . . ?
H11J C113 H11L 109.5 . . ?
H11K C113 H11L 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 O1 C10 N2 -167.5(6) . . . . ?
Y1 O1 C10 C9 12.4(12) . . . . ?
Y1 O2 C96 C97 -166.4(7) . . . . ?
Y1 O2 C99 C98 -169.6(5) . . . . ?
Y1 O2 C96A C97A 178.9(11) . . . . ?
Y1 O2 C99A C98A 161.5(10) . . . . ?
Y1 O3 C34 Y2 137.2(5) . . . . ?
Y1 O3 C34 N4 153.5(4) . . . . ?
Y1 O3 C34 C1 -22.0(7) . . . . ?
Y1 O7 C106 N10 -9.6(5) . . . . ?
Y1 O7 C106 C107 168.0(5) . . . . ?
Y1 O8 C89 N9 -17.3(5) . . . . ?
Y1 O8 C89 C56 160.1(4) . . . . ?
Y1 N9 C90 C91 -130.4(6) . . . . ?
Y1 N9 C90 C95 49.5(6) . . . . ?
Y1 N9 C89 O8 16.9(5) . . . . ?
Y1 N9 C89 C56 -160.4(4) . . . . ?
Y1 N9 C90A C91A -114.2(10) . . . . ?
Y1 N9 C90A C95A 65.7(10) . . . . ?
Y1 N10 C105 C100 34.3(10) . . . . ?
Y1 N10 C105 C104 -140.5(6) . . . . ?
Y1 N10 C106 O7 9.1(5) . . . . ?
Y1 N10 C106 C107 -168.2(6) . . . . ?
Y1 C106 C107 Si2 117(2) . . . . ?
Y1 C106 C107 Si2A 117(2) . . . . ?
Y2 O3 C34 N4 16.3(4) . . . . ?
Y2 O3 C34 C1 -159.2(4) . . . . ?
Y2 O4 C51 N5 12.6(5) . . . . ?
Y2 O4 C51 C52 -163.9(5) . . . . ?
Y2 O5 C65 N7 157.5(6) . . . . ?
Y2 O5 C65 C64 -19.9(11) . . . . ?
Y2 O6 C41 C42 178.7(7) . . . . ?
Y2 O6 C44 C43 160.6(8) . . . . ?
Y2 O6 C41A C42A -154.3(8) . . . . ?
Y2 O6 C44A C43A 177.5(9) . . . . ?
Y2 O8 C89 Y1 -141.9(5) . . . . ?
Y2 O8 C89 N9 -159.3(4) . . . . ?
Y2 O8 C89 C56 18.2(8) . . . . ?
Y2 N4 C35 C36 129.0(11) . . . . ?
Y2 N4 C35 C40 -39.3(15) . . . . ?
Y2 N4 C34 O3 -16.2(4) . . . . ?
Y2 N4 C34 C1 159.0(4) . . . . ?
Y2 N4 C35A C36A 118.2(9) . . . . ?
Y2 N4 C35A C40A -61.8(9) . . . . ?
Y2 N5 C50 C45 -12.8(6) . . . . ?
Y2 N5 C50 C49 167.1(6) . . . . ?
Y2 N5 C51 O4 -12.0(5) . . . . ?
Y2 N5 C51 C52 164.1(6) . . . . ?
Y2 N5 C50A C45A -41.5(10) . . . . ?
Y2 N5 C50A C49A 137.9(9) . . . . ?
Y2 C51 C52 Si1 -126.0(16) . . . . ?
Y2 C51 C52 Si1A -129.4(16) . . . . ?
O2 C96 C97 C98 -32.2(15) . . . . ?
O2 C96A C97A C98A 29(3) . . . . ?
C96 O2 C99 C98 6.8(13) . . . . ?
C96 C97 C98 C99 36.4(12) . . . . ?
C97 C98 C99 O2 -27.3(11) . . . . ?
C99 O2 C96 C97 16.5(15) . . . . ?
O4 C51 C52 Si1 -66.5(7) . . . . ?
O4 C51 C52 Si1A -70.0(8) . . . . ?
O6 C41 C42 C43 24.5(14) . . . . ?
O6 C41A C42A C43A -27.2(15) . . . . ?
C41 O6 C44 C43 -11.5(15) . . . . ?
C41 C42 C43 C44 -31.2(15) . . . . ?
C42 C43 C44 O6 25.8(15) . . . . ?
C44 O6 C41 C42 -9.7(14) . . . . ?
O7 C106 C107 Si2 62.9(11) . . . . ?
O7 C106 C107 Si2A 63.3(11) . . . . ?
N1 C1 C2 C3 -0.4(6) . . . . ?
N1 C1 C2 C23 -176.8(5) . . . . ?
N1 C1 C34 Y2 0.5(14) . . . . ?
N1 C1 C34 O3 78.2(6) . . . . ?
N1 C1 C34 N4 -96.7(6) . . . . ?
N1 C9 C10 O1 62.5(6) . . . . ?
N1 C9 C10 N2 -117.6(5) . . . . ?
N2 C11 C12 C13 -177.4(5) . . . . ?
N2 C11 C12 C20 3.5(8) . . . . ?
N2 C11 C16 C15 175.9(5) . . . . ?
N2 C11 C16 C17 -2.6(8) . . . . ?
N3 C24 C25 C26 -177.7(8) . . . . ?
N3 C24 C32 C28 178.4(9) . . . . ?
N3 C24 C33 C30 -176.5(10) . . . . ?
N3 C24A C25A C26A -177.7(9) . . . . ?
N3 C24A C32A C28A 179.8(9) . . . . ?
N3 C24A C33A C30A -172.5(10) . . . . ?
C24 N3 C23 C2 178.8(6) . . . . ?
C24 C25 C26 C27 -57.3(14) . . . . ?
C24 C25 C26 C31 56.6(14) . . . . ?
C25 C24 C32 C28 -56.2(11) . . . . ?
C25 C24 C33 C30 58.6(13) . . . . ?
C25 C26 C27 C28 50.1(15) . . . . ?
C25 C26 C31 C30 -60.1(13) . . . . ?
C26 C27 C28 C29 63.3(12) . . . . ?
C26 C27 C28 C32 -46.9(15) . . . . ?
C27 C26 C31 C30 56.6(12) . . . . ?
C27 C28 C29 C30 -58.0(12) . . . . ?
C27 C28 C32 C24 50.0(14) . . . . ?
C28 C29 C30 C31 54.5(12) . . . . ?
C28 C29 C30 C33 -56.8(13) . . . . ?
C29 C28 C32 C24 -58.5(13) . . . . ?
C29 C30 C31 C26 -51.8(11) . . . . ?
C29 C30 C33 C24 54.3(14) . . . . ?
C31 C26 C27 C28 -64.9(12) . . . . ?
C31 C30 C33 C24 -58.0(14) . . . . ?
C32 C24 C25 C26 60.1(11) . . . . ?
C32 C24 C33 C30 -58.6(12) . . . . ?
C32 C28 C29 C30 57.9(13) . . . . ?
C33 C24 C25 C26 -57.7(12) . . . . ?
C33 C24 C32 C28 62.4(11) . . . . ?
C33 C30 C31 C26 60.2(12) . . . . ?
N4 C35 C36 C37 -171.7(11) . . . . ?
N4 C35 C40 C39 174.6(11) . . . . ?
N4 C35A C36A C37A -180.0(2) . . . . ?
N4 C35A C40A C39A 179.9(3) . . . . ?
C35 N4 C34 Y2 -150.2(7) . . . . ?
C35 N4 C34 O3 -166.4(6) . . . . ?
C35 N4 C34 C1 8.7(9) . . . . ?
C35 C36 C37 C38 -1(2) . . . . ?
C36 C35 C40 C39 6(2) . . . . ?
C36 C37 C38 C39 4(2) . . . . ?
C37 C38 C39 C40 -1(2) . . . . ?
C38 C39 C40 C35 -4(2) . . . . ?
C40 C35 C36 C37 -4(2) . . . . ?
N5 C51 C52 Si1 117.5(7) . . . . ?
N5 C51 C52 Si1A 114.0(7) . . . . ?
C45 C46 C47 C48 -0.1(2) . . . . ?
C46 C45 C50 N5 179.9(2) . . . . ?
C46 C45 C50 C49 0.0(3) . . . . ?
C46 C47 C48 C49 0.2(3) . . . . ?
C47 C48 C49 C50 -0.3(4) . . . . ?
C48 C49 C50 N5 -179.8(2) . . . . ?
C48 C49 C50 C45 0.2(3) . . . . ?
C50 N5 C51 Y2 -169.8(5) . . . . ?
C50 N5 C51 O4 178.1(5) . . . . ?
C50 N5 C51 C52 -5.8(10) . . . . ?
C50 C45 C46 C47 0.0(3) . . . . ?
N6 C56 C57 C78 175.8(5) . . . . ?
N6 C56 C57 C58 -0.6(6) . . . . ?
N6 C56 C57 C78A 175.8(5) . . . . ?
N6 C56 C89 Y1 -1.0(15) . . . . ?
N6 C56 C89 O8 -75.3(6) . . . . ?
N6 C56 C89 N9 101.9(6) . . . . ?
N6 C64 C65 O5 -58.4(6) . . . . ?
N6 C64 C65 N7 123.9(5) . . . . ?
N7 C66 C67 C68 175.5(5) . . . . ?
N7 C66 C67 C75 -4.0(8) . . . . ?
N7 C66 C71 C70 -176.3(5) . . . . ?
N7 C66 C71 C72 4.0(8) . . . . ?
N9 C90 C91 C92 179.5(2) . . . . ?
N9 C90 C95 C94 -179.6(3) . . . . ?
N9 C90A C91A C92A 179.8(2) . . . . ?
N9 C90A C95A C94A -179.8(2) . . . . ?
C90 N9 C89 Y1 149.7(7) . . . . ?
C90 N9 C89 O8 166.6(6) . . . . ?
C90 N9 C89 C56 -10.7(9) . . . . ?
C90 C91 C92 C93 0.3(3) . . . . ?
C91 C90 C95 C94 0.2(4) . . . . ?
C91 C92 C93 C94 -0.2(2) . . . . ?
C92 C93 C94 C95 0.1(3) . . . . ?
C93 C94 C95 C90 -0.1(4) . . . . ?
C95 C90 C91 C92 -0.3(3) . . . . ?
N10 C106 C107 Si2 -119.9(10) . . . . ?
N10 C106 C107 Si2A -119.5(10) . . . . ?
C1 N1 C8 C3 -0.9(6) . . . . ?
C1 N1 C8 C7 179.4(5) . . . . ?
C1 N1 C9 C10 -100.7(6) . . . . ?
C1 C2 C3 C4 -176.7(6) . . . . ?
C1 C2 C3 C8 -0.2(6) . . . . ?
C1 C2 C23 N3 179.9(5) . . . . ?
C2 C1 C34 Y2 -179.2(8) . . . . ?
C2 C1 C34 O3 -101.4(6) . . . . ?
C2 C1 C34 N4 83.6(7) . . . . ?
C2 C3 C4 C5 178.8(6) . . . . ?
C2 C3 C8 N1 0.7(6) . . . . ?
C2 C3 C8 C7 -179.6(5) . . . . ?
C3 C2 C23 N3 4.2(9) . . . . ?
C3 C4 C5 C6 -0.8(9) . . . . ?
C4 C3 C8 N1 177.8(5) . . . . ?
C4 C3 C8 C7 -2.5(8) . . . . ?
C4 C5 C6 C7 -1.2(10) . . . . ?
C5 C6 C7 C8 1.3(9) . . . . ?
C6 C7 C8 N1 -179.8(5) . . . . ?
C6 C7 C8 C3 0.6(8) . . . . ?
C8 N1 C1 C2 0.8(6) . . . . ?
C8 N1 C1 C34 -178.9(4) . . . . ?
C8 N1 C9 C10 76.9(6) . . . . ?
C8 C3 C4 C5 2.5(8) . . . . ?
C9 N1 C1 C2 178.7(4) . . . . ?
C9 N1 C1 C34 -1.0(7) . . . . ?
C9 N1 C8 C3 -178.9(4) . . . . ?
C9 N1 C8 C7 1.4(9) . . . . ?
C10 N2 C11 C12 -97.2(6) . . . . ?
C10 N2 C11 C16 87.4(6) . . . . ?
C11 N2 C10 O1 1.8(8) . . . . ?
C11 N2 C10 C9 -178.1(4) . . . . ?
C11 C12 C13 C14 2.0(8) . . . . ?
C11 C12 C20 C21 90.4(9) . . . . ?
C11 C12 C20 C22 -142.4(8) . . . . ?
C11 C12 C20 C21A 134.9(14) . . . . ?
C11 C12 C20 C22A -96.6(14) . . . . ?
C11 C16 C17 C18 95.2(13) . . . . ?
C11 C16 C17 C19 -138.3(14) . . . . ?
C11 C16 C17 C18A 125.8(15) . . . . ?
C11 C16 C17 C19A -106.1(13) . . . . ?
C12 C11 C16 C15 0.6(8) . . . . ?
C12 C11 C16 C17 -177.9(5) . . . . ?
C12 C13 C14 C15 -0.5(9) . . . . ?
C13 C12 C20 C21 -88.6(9) . . . . ?
C13 C12 C20 C22 38.5(10) . . . . ?
C13 C12 C20 C21A -44.1(15) . . . . ?
C13 C12 C20 C22A 84.3(15) . . . . ?
C13 C14 C15 C16 -1.1(9) . . . . ?
C14 C15 C16 C11 1.0(9) . . . . ?
C14 C15 C16 C17 179.5(6) . . . . ?
C15 C16 C17 C18 -83.2(13) . . . . ?
C15 C16 C17 C19 43.3(15) . . . . ?
C15 C16 C17 C18A -52.6(16) . . . . ?
C15 C16 C17 C19A 75.5(14) . . . . ?
C16 C11 C12 C13 -2.0(8) . . . . ?
C16 C11 C12 C20 178.9(5) . . . . ?
C20 C12 C13 C14 -178.9(6) . . . . ?
C23 N3 C24 C25 -56.4(10) . . . . ?
C23 N3 C24 C32 64.7(9) . . . . ?
C23 N3 C24 C33 -178.1(8) . . . . ?
C23 N3 C24A C25A -11.8(12) . . . . ?
C23 N3 C24A C32A 109.2(9) . . . . ?
C23 N3 C24A C33A -134.7(8) . . . . ?
C23 C2 C3 C4 -0.4(10) . . . . ?
C23 C2 C3 C8 176.2(5) . . . . ?
C34 N4 C35 C36 -95.5(13) . . . . ?
C34 N4 C35 C40 96.1(12) . . . . ?
C34 N4 C35A C36A -89.8(8) . . . . ?
C34 N4 C35A C40A 90.2(8) . . . . ?
C34 C1 C2 C3 179.3(5) . . . . ?
C34 C1 C2 C23 2.9(9) . . . . ?
C51 N5 C50 C45 151.0(7) . . . . ?
C51 N5 C50 C49 -29.1(7) . . . . ?
C51 N5 C50A C45A 140.0(7) . . . . ?
C51 N5 C50A C49A -40.6(8) . . . . ?
C51 C52 Si1 C53 -53.2(9) . . . . ?
C51 C52 Si1 C54 -173.0(9) . . . . ?
C51 C52 Si1 C55 66.4(9) . . . . ?
C51 C52 Si1A C53A -24.3(12) . . . . ?
C51 C52 Si1A C54A -144.3(11) . . . . ?
C51 C52 Si1A C55A 95.5(11) . . . . ?
C56 N6 C63 C58 -0.4(6) . . . . ?
C56 N6 C63 C62 179.5(6) . . . . ?
C56 N6 C64 C65 102.8(6) . . . . ?
C56 C57 C78 N8 180.0(6) . . . . ?
C56 C57 C58 C59 178.3(6) . . . . ?
C56 C57 C58 C63 0.3(6) . . . . ?
C56 C57 C78A N8A 180.0(6) . . . . ?
C57 C56 C89 Y1 179.0(9) . . . . ?
C57 C56 C89 O8 104.7(6) . . . . ?
C57 C56 C89 N9 -78.1(8) . . . . ?
C57 C58 C59 C60 -179.3(6) . . . . ?
C57 C58 C63 N6 0.1(6) . . . . ?
C57 C58 C63 C62 -179.8(5) . . . . ?
N8 C79 C80 C81 177.8(10) . . . . ?
N8 C79 C87 C85 -174.1(10) . . . . ?
N8 C79 C88 C83 177.7(10) . . . . ?
C78 C57 C58 C59 2.0(11) . . . . ?
C78 C57 C58 C63 -176.0(5) . . . . ?
C78 N8 C79 C80 20.2(12) . . . . ?
C78 N8 C79 C87 -98.7(10) . . . . ?
C78 N8 C79 C88 142.4(9) . . . . ?
C79 N8 C78 C57 173.4(7) . . . . ?
C79 C80 C81 C82 -55.5(14) . . . . ?
C79 C80 C81 C86 57.1(14) . . . . ?
C80 C79 C87 C85 61.9(12) . . . . ?
C80 C79 C88 C83 -57.1(13) . . . . ?
C80 C81 C82 C83 56.8(14) . . . . ?
C80 C81 C86 C85 -54.0(14) . . . . ?
C81 C82 C83 C84 55.4(12) . . . . ?
C81 C82 C83 C88 -56.4(13) . . . . ?
C82 C81 C86 C85 60.8(13) . . . . ?
C82 C83 C84 C85 -53.9(12) . . . . ?
C82 C83 C88 C79 55.7(14) . . . . ?
C83 C84 C85 C86 54.5(13) . . . . ?
C83 C84 C85 C87 -59.5(13) . . . . ?
C84 C83 C88 C79 -58.4(13) . . . . ?
C84 C85 C86 C81 -59.0(13) . . . . ?
C84 C85 C87 C79 54.5(14) . . . . ?
C86 C81 C82 C83 -57.5(12) . . . . ?
C86 C85 C87 C79 -57.6(14) . . . . ?
C87 C79 C80 C81 -61.9(12) . . . . ?
C87 C79 C88 C83 59.5(12) . . . . ?
C87 C85 C86 C81 54.5(14) . . . . ?
C88 C79 C80 C81 56.8(13) . . . . ?
C88 C79 C87 C85 -56.6(13) . . . . ?
C88 C83 C84 C85 60.0(12) . . . . ?
C58 C57 C78 N8 -4.4(10) . . . . ?
C58 C57 C78A N8A -4.4(10) . . . . ?
C58 C59 C60 C61 0.1(10) . . . . ?
C59 C58 C63 N6 -178.3(5) . . . . ?
C59 C58 C63 C62 1.8(9) . . . . ?
C59 C60 C61 C62 1.1(11) . . . . ?
C60 C61 C62 C63 -0.8(10) . . . . ?
C61 C62 C63 N6 179.5(6) . . . . ?
C61 C62 C63 C58 -0.7(9) . . . . ?
C63 N6 C56 C57 0.6(6) . . . . ?
C63 N6 C56 C89 -179.4(4) . . . . ?
C63 N6 C64 C65 -79.8(6) . . . . ?
C63 C58 C59 C60 -1.5(9) . . . . ?
C64 N6 C56 C57 178.3(5) . . . . ?
C64 N6 C56 C89 -1.7(8) . . . . ?
C64 N6 C63 C58 -178.2(5) . . . . ?
C64 N6 C63 C62 1.7(9) . . . . ?
C65 N7 C66 C67 103.9(6) . . . . ?
C65 N7 C66 C71 -82.0(6) . . . . ?
C66 N7 C65 O5 -1.3(8) . . . . ?
C66 N7 C65 C64 176.1(4) . . . . ?
C66 C67 C68 C69 0.3(9) . . . . ?
C66 C67 C75 C76 -92.0(7) . . . . ?
C66 C67 C75 C77 144.9(6) . . . . ?
C66 C71 C72 C73 110.3(6) . . . . ?
C66 C71 C72 C74 -124.7(6) . . . . ?
C67 C66 C71 C70 -2.2(8) . . . . ?
C67 C66 C71 C72 178.1(5) . . . . ?
C67 C68 C69 C70 -1.2(10) . . . . ?
C68 C67 C75 C76 88.6(7) . . . . ?
C68 C67 C75 C77 -34.5(9) . . . . ?
C68 C69 C70 C71 0.3(10) . . . . ?
C69 C70 C71 C66 1.4(9) . . . . ?
C69 C70 C71 C72 -178.9(6) . . . . ?
C70 C71 C72 C73 -69.4(7) . . . . ?
C70 C71 C72 C74 55.6(8) . . . . ?
C71 C66 C67 C68 1.3(8) . . . . ?
C71 C66 C67 C75 -178.2(5) . . . . ?
C75 C67 C68 C69 179.8(6) . . . . ?
C89 N9 C90 C91 91.8(7) . . . . ?
C89 N9 C90 C95 -88.3(7) . . . . ?
C89 N9 C90A C91A 100.5(9) . . . . ?
C89 N9 C90A C95A -79.6(9) . . . . ?
C89 C56 C57 C78 -4.2(9) . . . . ?
C89 C56 C57 C58 179.4(5) . . . . ?
C89 C56 C57 C78A -4.2(9) . . . . ?
C100 C101 C102 C103 5.3(13) . . . . ?
C101 C100 C105 N10 -178.1(6) . . . . ?
C101 C100 C105 C104 -3.0(10) . . . . ?
C101 C102 C103 C104 -6.4(14) . . . . ?
C102 C103 C104 C105 2.7(13) . . . . ?
C103 C104 C105 N10 176.7(7) . . . . ?
C103 C104 C105 C100 1.9(11) . . . . ?
C105 N10 C106 Y1 175.9(6) . . . . ?
C105 N10 C106 O7 -175.0(5) . . . . ?
C105 N10 C106 C107 7.8(9) . . . . ?
C105 C100 C101 C102 -0.4(12) . . . . ?
C106 N10 C105 C100 -138.7(6) . . . . ?
C106 N10 C105 C104 46.5(9) . . . . ?
C106 C107 Si2A C111 175.1(12) . . . . ?
C106 C107 Si2A C112 48.6(15) . . . . ?
C106 C107 Si2A C113 -64.0(15) . . . . ?
C96A O2 C99A C98A -2(2) . . . . ?
C96A C97A C98A C99A -31(2) . . . . ?
C97A C98A C99A O2 21.0(19) . . . . ?
C99A O2 C96A C97A -17(3) . . . . ?
N8A C79A C80A C81A 178.5(8) . . . . ?
N8A C79A C87A C85A -172.8(8) . . . . ?
N8A C79A C88A C83A -179.5(8) . . . . ?
C78A C57 C58 C59 2.0(11) . . . . ?
C78A C57 C58 C63 -176.0(5) . . . . ?
C78A N8A C79A C80A 52.0(10) . . . . ?
C78A N8A C79A C87A -66.5(9) . . . . ?
C78A N8A C79A C88A 174.6(7) . . . . ?
C79A N8A C78A C57 177.4(6) . . . . ?
C79A C80A C81A C82A -57.2(12) . . . . ?
C79A C80A C81A C86A 55.3(12) . . . . ?
C80A C79A C87A C85A 63.6(10) . . . . ?
C80A C79A C88A C83A -54.5(11) . . . . ?
C80A C81A C82A C83A 58.1(12) . . . . ?
C80A C81A C86A C85A -53.1(13) . . . . ?
C81A C82A C83A C84A 55.1(11) . . . . ?
C81A C82A C83A C88A -56.1(12) . . . . ?
C82A C81A C86A C85A 60.6(11) . . . . ?
C82A C83A C84A C85A -54.3(11) . . . . ?
C82A C83A C88A C79A 53.1(13) . . . . ?
C83A C84A C85A C86A 54.9(12) . . . . ?
C83A C84A C85A C87A -58.5(12) . . . . ?
C84A C83A C88A C79A -61.3(12) . . . . ?
C84A C85A C86A C81A -59.7(12) . . . . ?
C84A C85A C87A C79A 52.4(13) . . . . ?
C86A C81A C82A C83A -56.9(12) . . . . ?
C86A C85A C87A C79A -59.8(12) . . . . ?
C87A C79A C80A C81A -60.9(10) . . . . ?
C87A C79A C88A C83A 61.5(11) . . . . ?
C87A C85A C86A C81A 55.0(12) . . . . ?
C88A C79A C80A C81A 57.3(11) . . . . ?
C88A C79A C87A C85A -55.1(11) . . . . ?
C88A C83A C84A C85A 60.6(11) . . . . ?
C24A N3 C23 C2 -172.8(6) . . . . ?
C24A C25A C26A C27A -59.4(15) . . . . ?
C24A C25A C26A C31A 54.7(15) . . . . ?
C25A C24A C32A C28A -54.0(12) . . . . ?
C25A C24A C33A C30A 60.7(13) . . . . ?
C25A C26A C27A C28A 50.9(16) . . . . ?
C25A C26A C31A C30A -60.4(13) . . . . ?
C26A C27A C28A C29A 62.9(13) . . . . ?
C26A C27A C28A C32A -45.4(17) . . . . ?
C27A C26A C31A C30A 55.7(13) . . . . ?
C27A C28A C29A C30A -57.8(13) . . . . ?
C27A C28A C32A C24A 46.7(15) . . . . ?
C28A C29A C30A C31A 53.9(13) . . . . ?
C28A C29A C30A C33A -55.7(14) . . . . ?
C29A C28A C32A C24A -61.3(13) . . . . ?
C29A C30A C31A C26A -50.8(12) . . . . ?
C29A C30A C33A C24A 51.3(15) . . . . ?
C31A C26A C27A C28A -64.7(13) . . . . ?
C31A C30A C33A C24A -60.8(14) . . . . ?
C32A C24A C25A C26A 61.0(12) . . . . ?
C32A C24A C33A C30A -56.5(13) . . . . ?
C32A C28A C29A C30A 58.6(13) . . . . ?
C33A C24A C25A C26A -56.6(13) . . . . ?
C33A C24A C32A C28A 64.7(12) . . . . ?
C33A C30A C31A C26A 62.0(12) . . . . ?
C35A N4 C34 Y2 -162.6(7) . . . . ?
C35A N4 C34 O3 -178.8(7) . . . . ?
C35A N4 C34 C1 -3.6(9) . . . . ?
C35A C36A C37A C38A 0.0(3) . . . . ?
C36A C35A C40A C39A -0.1(4) . . . . ?
C36A C37A C38A C39A 0.0(2) . . . . ?
C37A C38A C39A C40A -0.1(3) . . . . ?
C38A C39A C40A C35A 0.1(4) . . . . ?
C40A C35A C36A C37A 0.0(4) . . . . ?
C41A O6 C44A C43A 9.1(16) . . . . ?
C41A C42A C43A C44A 32.4(16) . . . . ?
C42A C43A C44A O6 -25.2(17) . . . . ?
C44A O6 C41A C42A 13.0(15) . . . . ?
C45A C46A C47A C48A 0.0(3) . . . . ?
C46A C45A C50A N5 179.77(19) . . . . ?
C46A C45A C50A C49A 0.3(3) . . . . ?
C46A C47A C48A C49A 0.0(4) . . . . ?
C47A C48A C49A C50A 0.2(4) . . . . ?
C48A C49A C50A N5 -179.7(3) . . . . ?
C48A C49A C50A C45A -0.3(3) . . . . ?
C50A N5 C51 Y2 179.2(6) . . . . ?
C50A N5 C51 O4 167.2(6) . . . . ?
C50A N5 C51 C52 -16.7(10) . . . . ?
C50A C45A C46A C47A -0.2(2) . . . . ?
C90A N9 C89 Y1 159.1(7) . . . . ?
C90A N9 C89 O8 176.0(7) . . . . ?
C90A N9 C89 C56 -1.3(9) . . . . ?
C90A C91A C92A C93A 0.0(3) . . . . ?
C91A C90A C95A C94A 0.1(3) . . . . ?
C91A C92A C93A C94A 0.1(5) . . . . ?
C92A C93A C94A C95A 0.0(4) . . . . ?
C93A C94A C95A C90A -0.1(3) . . . . ?
C95A C90A C91A C92A -0.1(2) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 346 electrons were 
found in a volume of 1694Å³ in 1 void per unit cell. 
This is consistent with the presence of 
1.72[C7H8] per Asymmetric Unit 
which account for 344 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.566 0.000 0.500 846.8 173.3 '3.44 C7H8'
2 -0.132 0.500 0.000 846.8 173.3 '3.44 C7H8'
3 0.150 0.066 0.019 8.5 0.0 ?
4 0.350 0.566 0.481 8.5 0.0 ?
5 0.650 0.434 0.519 8.5 0.0 ?
6 0.850 0.934 0.981 8.5 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_5-Gd
_database_code_depnum_ccdc_archive 'CCDC 2258687'
loop_
_audit_author_name
_audit_author_address
'Jianwu Wen'
;Anhui normal university
China
;
_audit_update_record             
;
2026-02-16 deposited with the CCDC.	2026-03-05 downloaded from the CCDC.
;
_audit_creation_date             2026-02-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2025/1
# start Validation Reply Form
_vrf_THETM01_5-Gd                
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: The crystals diffract very weakly on the high angle and
only weak diffraction spots were observed beyond d value of 0.93.
;
# end Validation Reply Form
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C120 H124 Gd2 N18 O2, 4[C7H8]'
_chemical_formula_sum            'C148 H156 Gd2 N18 O2'
_chemical_formula_weight         2533.40
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.403(4)
_cell_length_b                   16.355(5)
_cell_length_c                   17.761(6)
_cell_angle_alpha                71.152(3)
_cell_angle_beta                 69.794(3)
_cell_angle_gamma                75.184(3)
_cell_volume                     3157.5(17)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    5273
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      21.154
_cell_measurement_theta_min      2.385
_shelx_estimated_absorpt_T_max   0.818
_shelx_estimated_absorpt_T_min   0.801
_exptl_absorpt_coefficient_mu    1.103
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.4751
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1085 before and 0.0668 after correction.
The Ratio of minimum to maximum transmission is 0.6376.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orangish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1314
_exptl_crystal_mounting_method   
;
 Crystals were removed from the crystallisation vial and immediately
 coated with polybutenes oil (CAS: 9003-29-6) on a glass slide.
 A suitable single crystal coated with polybutenes oil as less as possible
 was sealed in capillary tube filled with argon. The capillary tube with
 single crystal was mounted on copper pin with solid paraffin.
;
_exptl_crystal_recrystallization_method 
;
 The crystals were growth by means of evaporation of a mixture
 of n-hexane and toluene at RT.
;
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.19
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0864
_diffrn_reflns_av_unetI/netI     0.0980
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            22847
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        22.464
_diffrn_reflns_theta_max         22.464
_diffrn_reflns_theta_min         1.265
_diffrn_ambient_temperature      298(2)
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 8.3
_diffrn_detector_type            'CCD-LDI-APEX2 area detector'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_target            Mo
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5757
_reflns_number_total             8195
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2016)'
_computing_data_collection       'Bruker SMART APEX II diffractometer'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2025/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.502
_refine_diff_density_min         -1.190
_refine_diff_density_rms         0.112
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     972
_refine_ls_number_reflns         8195
_refine_ls_number_restraints     1382
_refine_ls_R_factor_all          0.1044
_refine_ls_R_factor_gt           0.0727
_refine_ls_restrained_S_all      0.990
_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)+(0.1201P)²+3.1258P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1832
_refine_ls_wR_factor_ref         0.2031
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C29-C24 = C30-C24 = C25-C24 = C26-C25 = C31-C26 = C27-C26 = C28-C27 = C33-C31
 = C33-C32 = C32-C28 = C29-C28 = C33-C30
 1.54 with sigma of 0.01
 C56-C55 = C57-C56 = C58-C57 = C59-C58 = C60-C59 = C60-C55
 1.395 with sigma of 0.01
 N6-C43
 1.29 with sigma of 0.01
 C38-C37 = C42-C37 = C42-C41 = C41-C40 = C40-C39 = C39-C38
 1.395 with sigma of 0.01
 N7-C46
 1.4 with sigma of 0.01
 C12-C11 = C13-C12 = C14-C13 = C15-C14 = C16-C15 = C16-C11
 1.395 with sigma of 0.01
 C45-C44
 1.34 with sigma of 0.01
 N7-C43 = N7-C45 = N6-C44
 1.4 with sigma of 0.01
 C51-C46 = C47-C46 = C48-C47 = C49-C48 = C50-C49 = C51-C50
 1.395 with sigma of 0.01
 C43-C44
 2.15 with sigma of 0.02
 N7-N6
 2.22 with sigma of 0.02
 C43-C45
 2.2 with sigma of 0.02
3. Restrained planarity
 C59A, C55A, C56A, C58A, C60A, C57A, N9A
 with sigma of 0.01
 C55, C59, C58, C56, C60, C57, N9
 with sigma of 0.01
 C54, C53, N8, N9, C52, C55
 with sigma of 0.01
 N8, C53A, C54A, C52A, N9A, C55A
 with sigma of 0.01
 C42A, C40A, C39A, C37A, C41A, C38A, N5
 with sigma of 0.01
 C40, C38, C37, C41, C39, C42, N5
 with sigma of 0.01
 C45A, N7A, C43A, C44A, N6A, C46A
 with sigma of 0.01
 C44, C45, N7, N6, C43, C46
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
N5 \\sim C37 \\sim C38 \\sim C39 \\sim C40 \\sim C41 \\sim C42 \\sim C37A \\sim
C38A \\sim C39A \\sim C40A \\sim C41A \\sim C42A: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02 within 2A
N8 \\sim N9 \\sim C52 \\sim C53 \\sim C54 \\sim C55 \\sim C56 \\sim C57 \\sim
C58 \\sim C59 \\sim C60 \\sim N9A \\sim C52A \\sim C53A \\sim C54A \\sim C55A
\\sim C56A \\sim C57A \\sim C58A \\sim C59A \\sim C60A: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
C24 \\sim C25 \\sim C26 \\sim C27 \\sim C28 \\sim C29 \\sim C30 \\sim C31 \\sim
C32 \\sim C33 \\sim C25A \\sim C26A \\sim C27A \\sim C28A \\sim C29A \\sim C30A
\\sim C31A \\sim C32A \\sim C33A: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
Gd1 \\sim N6 \\sim N7 \\sim C43 \\sim C44 \\sim C45 \\sim C46 \\sim C47 \\sim
C48 \\sim C49 \\sim C50 \\sim C51 \\sim N6A \\sim N7A \\sim C43A \\sim C44A
\\sim C45A \\sim C46A \\sim C47A \\sim C48A \\sim C49A \\sim C50A \\sim C51A:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
5. Same fragment restrains
{Gd1, N6A, N7A, C43A, C44A, C45A, C46A, C47A, C48A, C49A, C50A, C51A} sigma for
1-2: 0.01, 1-3: 0.01
as in
{Gd1, N6, N7, C43, C44, C45, C46, C47, C48, C49, C50, C51}
{N5, C37A, C38A, C39A, C40A, C41A, C42A} sigma for 1-2: 0.01, 1-3: 0.01
as in
{N5, C37, C38, C39, C40, C41, C42}
{N8, N9A, C52A, C53A, C54A, C55A, C56A, C57A, C58A, C59A, C60A} sigma for 1-2:
0.01, 1-3: 0.01
as in
{N8, N9, C52, C53, C54, C55, C56, C57, C58, C59, C60}
{C24, C25A, C26A, C27A, C28A, C29A, C30A, C31A, C32A, C33A} sigma for 1-2:
0.01, 1-3: 0.01
as in
{C24, C25, C26, C27, C28, C29, C30, C31, C32, C33}
6. Others
 Sof(C25A)=Sof(H25C)=Sof(H25D)=Sof(C26A)=Sof(H26A)=Sof(C27A)=Sof(H27C)=
 Sof(H27D)=Sof(C28A)=Sof(H28A)=Sof(C29A)=Sof(H29C)=Sof(H29D)=Sof(C30A)=
 Sof(H30C)=Sof(H30D)=Sof(C31A)=Sof(H31C)=Sof(H31D)=Sof(C32A)=Sof(H32C)=
 Sof(H32D)=Sof(C33A)=Sof(H33A)=1-FVAR(1)
 Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(C26)=Sof(H26)=Sof(C27)=Sof(H27A)=Sof(H27B)=
 Sof(C28)=Sof(H28)=Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(C30)=Sof(H30A)=Sof(H30B)=
 Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(C33)=Sof(H33)=
 FVAR(1)
 Sof(N6A)=Sof(N7A)=Sof(C43A)=Sof(C44A)=Sof(H44A)=Sof(C45A)=Sof(H45A)=Sof(C46A)=
 Sof(C47A)=Sof(H47A)=Sof(C48A)=Sof(H48A)=Sof(C49A)=Sof(H49A)=Sof(C50A)=
 Sof(H50A)=Sof(C51A)=Sof(H51A)=1-FVAR(2)
 Sof(N6)=Sof(N7)=Sof(C43)=Sof(C44)=Sof(H44)=Sof(C45)=Sof(H45)=Sof(C46)=
 Sof(C47)=Sof(H47)=Sof(C48)=Sof(H48)=Sof(C49)=Sof(H49)=Sof(C50)=Sof(H50)=
 Sof(C51)=Sof(H51)=FVAR(2)
 Sof(N9A)=Sof(C52A)=Sof(H52A)=Sof(C53A)=Sof(H53A)=Sof(C54A)=Sof(H54A)=
 Sof(C55A)=Sof(C56A)=Sof(H56A)=Sof(C57A)=Sof(H57A)=Sof(C58A)=Sof(H58A)=
 Sof(C59A)=Sof(H59A)=Sof(C60A)=Sof(H60A)=1-FVAR(3)
 Sof(N9)=Sof(C52)=Sof(H52)=Sof(C53)=Sof(H53)=Sof(C54)=Sof(H54)=Sof(C55)=
 Sof(C56)=Sof(H56)=Sof(C57)=Sof(H57)=Sof(C58)=Sof(H58)=Sof(C59)=Sof(H59)=
 Sof(C60)=Sof(H60)=FVAR(3)
 Sof(C37A)=Sof(C38A)=Sof(H38A)=Sof(C39A)=Sof(H39A)=Sof(C40A)=Sof(H40A)=
 Sof(C41A)=Sof(H41A)=Sof(C42A)=Sof(H42A)=1-FVAR(4)
 Sof(C37)=Sof(C38)=Sof(H38)=Sof(C39)=Sof(H39)=Sof(C40)=Sof(H40)=Sof(C41)=
 Sof(H41)=Sof(C42)=Sof(H42)=FVAR(4)
7.a Ternary CH refined with riding coordinates:
 C17(H17), C20(H20), C23(H23), C26(H26), C28(H28), C33(H33), C26A(H26A),
 C28A(H28A), C33A(H33A)
7.b Secondary CH2 refined with riding coordinates:
 C25(H25A,H25B), C27(H27A,H27B), C29(H29A,H29B), C30(H30A,H30B), C31(H31A,
 H31B), C32(H32A,H32B), C25A(H25C,H25D), C27A(H27C,H27D), C29A(H29C,H29D),
 C30A(H30C,H30D), C31A(H31C,H31D), C32A(H32C,H32D)
7.c Aromatic/amide H refined with riding coordinates:
 C44(H44), C45(H45), C47(H47), C48(H48), C49(H49), C50(H50), C51(H51), N3(H3),
 C38(H38), C39(H39), C40(H40), C41(H41), C42(H42), C52(H52), C53(H53), C54(H54),
  C56(H56), C57(H57), C58(H58), C59(H59), C60(H60), C1(H1), C4(H4), C5(H5),
 C6(H6), C7(H7), C9(H9), C13(H13), C14(H14), C15(H15), C35(H35), C36(H36),
 C44A(H44A), C45A(H45A), C47A(H47A), C48A(H48A), C49A(H49A), C50A(H50A),
 C51A(H51A), C52A(H52A), C53A(H53A), C54A(H54A), C56A(H56A), C57A(H57A),
 C58A(H58A), C59A(H59A), C60A(H60A), C38A(H38A), C39A(H39A), C40A(H40A),
 C41A(H41A), C42A(H42A)
7.d Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C21(H21A,H21B,H21C), C22(H22A,H22B,
 H22C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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
Gd1 Gd 0.09828(4) 0.41517(3) 0.06288(4) 0.0555(2) Uani 1 1 d D . . . .
N6 N -0.0444(17) 0.3101(12) 0.141(2) 0.081(4) Uani 0.178(12) 1 d D U P A 1
N7 N 0.029(3) 0.1791(11) 0.1954(19) 0.109(4) Uani 0.178(12) 1 d D U P A 1
C43 C 0.045(2) 0.2611(11) 0.138(2) 0.090(4) Uani 0.178(12) 1 d D U P A 1
C44 C -0.138(2) 0.2722(17) 0.201(2) 0.094(4) Uani 0.178(12) 1 d D U P A 1
H44 H -0.215527 0.298234 0.214864 0.113 Uiso 0.178(12) 1 calc R U P A 1
C45 C -0.092(3) 0.1901(18) 0.235(2) 0.106(5) Uani 0.178(12) 1 d D U P A 1
H45 H -0.132109 0.148246 0.277205 0.127 Uiso 0.178(12) 1 calc R U P A 1
C46 C 0.107(3) 0.1011(14) 0.215(3) 0.124(4) Uani 0.178(12) 1 d D U P A 1
C47 C 0.224(3) 0.106(2) 0.194(5) 0.132(6) Uani 0.178(12) 1 d D U P A 1
H47 H 0.245995 0.160532 0.168650 0.158 Uiso 0.178(12) 1 calc R U P A 1
C48 C 0.313(4) 0.035(3) 0.209(6) 0.133(6) Uani 0.178(12) 1 d D U P A 1
H48 H 0.384752 0.042519 0.208944 0.160 Uiso 0.178(12) 1 calc R U P A 1
C49 C 0.284(5) -0.047(2) 0.224(6) 0.137(6) Uani 0.178(12) 1 d D U P A 1
H49 H 0.340439 -0.097263 0.230024 0.165 Uiso 0.178(12) 1 calc R U P A 1
C50 C 0.172(5) -0.055(2) 0.230(6) 0.138(5) Uani 0.178(12) 1 d D U P A 1
H50 H 0.154161 -0.109586 0.239949 0.166 Uiso 0.178(12) 1 calc R U P A 1
C51 C 0.087(4) 0.0192(16) 0.221(5) 0.134(4) Uani 0.178(12) 1 d D U P A 1
H51 H 0.015462 0.013265 0.219758 0.160 Uiso 0.178(12) 1 calc R U P A 1
O1 O -0.0429(5) 0.5376(4) 0.0593(4) 0.0584(18) Uani 1 1 d . . . . .
N1 N -0.0573(7) 0.5306(5) 0.2216(5) 0.059(2) Uani 1 1 d . . . . .
N2 N -0.2215(6) 0.6162(5) 0.0631(5) 0.054(2) Uani 1 1 d . . . . .
N3 N 0.0614(8) 0.2492(5) 0.3160(6) 0.074(3) Uani 1 1 d . . . . .
H3 H 0.075640 0.218218 0.281656 0.089 Uiso 1 1 calc R U . . .
N4 N 0.2453(7) 0.3283(5) 0.1431(6) 0.057(2) Uani 1 1 d . . . . .
N5 N 0.3386(9) 0.2529(6) 0.2370(7) 0.082(3) Uani 1 1 d D U . . .
C37 C 0.3646(8) 0.2145(9) 0.3137(7) 0.091(3) Uani 0.51(2) 1 d D U P B 1
C38 C 0.4175(18) 0.2595(15) 0.3417(11) 0.099(4) Uani 0.51(2) 1 d D U P B 1
H38 H 0.435561 0.314498 0.309931 0.119 Uiso 0.51(2) 1 calc R U P B 1
C39 C 0.444(2) 0.2225(18) 0.4172(11) 0.107(4) Uani 0.51(2) 1 d D U P B 1
H39 H 0.479383 0.252197 0.436357 0.128 Uiso 0.51(2) 1 calc R U P B 1
C40 C 0.4158(17) 0.1403(16) 0.4631(11) 0.112(4) Uani 0.51(2) 1 d D U P B 1
H40 H 0.432786 0.114949 0.513549 0.134 Uiso 0.51(2) 1 calc R U P B 1
C41 C 0.363(2) 0.0951(15) 0.4352(11) 0.110(4) Uani 0.51(2) 1 d D U P B 1
H41 H 0.344735 0.040018 0.466810 0.132 Uiso 0.51(2) 1 calc R U P B 1
C42 C 0.3367(19) 0.1328(11) 0.3595(10) 0.101(4) Uani 0.51(2) 1 d D U P B 1
H42 H 0.301058 0.103278 0.340218 0.122 Uiso 0.51(2) 1 calc R U P B 1
N8 N 0.2062(7) 0.5270(5) 0.0600(5) 0.070(2) Uani 1 1 d D U . . .
N9 N 0.2385(9) 0.6607(6) 0.0429(5) 0.076(2) Uani 0.759(11) 1 d D U P C 1
C52 C 0.1680(10) 0.6115(7) 0.0387(6) 0.071(3) Uani 0.759(11) 1 d D U P C 1
H52 H 0.100265 0.635162 0.022616 0.085 Uiso 0.759(11) 1 calc R U P C 1
C53 C 0.3084(11) 0.5226(8) 0.0782(8) 0.076(3) Uani 0.759(11) 1 d D U P C 1
H53 H 0.355790 0.470413 0.095237 0.091 Uiso 0.759(11) 1 calc R U P C 1
C54 C 0.3307(13) 0.6015(8) 0.0683(9) 0.078(3) Uani 0.759(11) 1 d D U P C 1
H54 H 0.393906 0.614428 0.076503 0.094 Uiso 0.759(11) 1 calc R U P C 1
C55 C 0.2217(10) 0.7532(7) 0.0232(5) 0.084(3) Uani 0.759(11) 1 d D U P C 1
C56 C 0.1127(12) 0.8022(8) 0.0237(9) 0.102(3) Uani 0.759(11) 1 d D U P C 1
H56 H 0.050127 0.773374 0.037466 0.122 Uiso 0.759(11) 1 calc R U P C 1
C57 C 0.0939(14) 0.8920(8) 0.0046(10) 0.110(4) Uani 0.759(11) 1 d D U P C 1
H57 H 0.020077 0.924017 0.005100 0.132 Uiso 0.759(11) 1 calc R U P C 1
C58 C 0.1881(13) 0.9337(10) -0.0155(7) 0.115(4) Uani 0.759(11) 1 d D U P C 1
H58 H 0.177499 0.994458 -0.028599 0.138 Uiso 0.759(11) 1 calc R U P C 1
C59 C 0.2990(14) 0.8852(7) -0.0163(9) 0.110(4) Uani 0.759(11) 1 d D U P C 1
H59 H 0.361837 0.913679 -0.029972 0.132 Uiso 0.759(11) 1 calc R U P C 1
C60 C 0.3146(12) 0.7950(7) 0.0032(8) 0.097(3) Uani 0.759(11) 1 d D U P C 1
H60 H 0.388153 0.762508 0.002790 0.117 Uiso 0.759(11) 1 calc R U P C 1
C1 C -0.0238(9) 0.4402(6) 0.2362(7) 0.062(3) Uani 1 1 d . . . . .
H1 H -0.059023 0.403580 0.224683 0.074 Uiso 1 1 calc R U . . .
C2 C 0.0657(9) 0.4127(7) 0.2690(7) 0.064(3) Uani 1 1 d . . . . .
C3 C 0.0926(9) 0.4895(7) 0.2758(7) 0.064(3) Uani 1 1 d . . . . .
C4 C 0.1742(10) 0.5035(8) 0.3070(7) 0.074(3) Uani 1 1 d . . . . .
H4 H 0.226969 0.457429 0.327576 0.089 Uiso 1 1 calc R U . . .
C5 C 0.1727(11) 0.5878(10) 0.3059(8) 0.088(4) Uani 1 1 d . . . . .
H5 H 0.224289 0.598153 0.328076 0.106 Uiso 1 1 calc R U . . .
C6 C 0.0979(11) 0.6587(8) 0.2733(9) 0.088(4) Uani 1 1 d . . . . .
H6 H 0.102243 0.714896 0.272587 0.105 Uiso 1 1 calc R U . . .
C7 C 0.0183(11) 0.6470(7) 0.2424(8) 0.079(3) Uani 1 1 d . . . . .
H7 H -0.032886 0.693900 0.221039 0.095 Uiso 1 1 calc R U . . .
C8 C 0.0173(9) 0.5615(7) 0.2444(7) 0.063(3) Uani 1 1 d . . . . .
C9 C -0.1469(9) 0.5802(6) 0.1842(8) 0.065(3) Uani 1 1 d . . . . .
H9 H -0.209891 0.613981 0.213092 0.078 Uiso 1 1 calc R U . . .
C10 C -0.1415(8) 0.5786(6) 0.1070(7) 0.054(3) Uani 1 1 d . . . . .
C11 C -0.3356(8) 0.6459(5) 0.1119(6) 0.059(3) Uani 1 1 d D . . . .
C12 C -0.4063(7) 0.5848(6) 0.1687(7) 0.068(3) Uani 1 1 d D . . . .
C13 C -0.5172(9) 0.6154(8) 0.2137(8) 0.090(4) Uani 1 1 d D . . . .
H13 H -0.564548 0.575661 0.252209 0.108 Uiso 1 1 calc R U . . .
C14 C -0.5583(11) 0.7052(8) 0.2017(9) 0.106(5) Uani 1 1 d D . . . .
H14 H -0.631650 0.725144 0.233504 0.128 Uiso 1 1 calc R U . . .
C15 C -0.4888(9) 0.7650(8) 0.1418(8) 0.095(4) Uani 1 1 d D . . . .
H15 H -0.518198 0.824555 0.131887 0.114 Uiso 1 1 calc R U . . .
C16 C -0.3752(9) 0.7364(6) 0.0964(8) 0.074(3) Uani 1 1 d D . . . .
C17 C -0.3674(10) 0.4869(7) 0.1834(8) 0.076(3) Uani 1 1 d . . . . .
H17 H -0.286368 0.477301 0.149380 0.091 Uiso 1 1 calc R U . . .
C18 C -0.3703(13) 0.4382(9) 0.2720(9) 0.108(5) Uani 1 1 d . . . . .
H18A H -0.325876 0.463495 0.290944 0.162 Uiso 1 1 calc R U . . .
H18B H -0.337454 0.377788 0.274846 0.162 Uiso 1 1 calc R U . . .
H18C H -0.449417 0.442423 0.306613 0.162 Uiso 1 1 calc R U . . .
C19 C -0.4382(11) 0.4460(8) 0.1543(9) 0.101(5) Uani 1 1 d . . . . .
H19A H -0.519599 0.461756 0.180348 0.152 Uiso 1 1 calc R U . . .
H19B H -0.416879 0.383466 0.169134 0.152 Uiso 1 1 calc R U . . .
H19C H -0.422612 0.467082 0.095092 0.152 Uiso 1 1 calc R U . . .
C20 C -0.3009(10) 0.8025(7) 0.0377(9) 0.083(4) Uani 1 1 d . . . . .
H20 H -0.257864 0.779394 -0.010824 0.100 Uiso 1 1 calc R U . . .
C21 C -0.2104(13) 0.8110(9) 0.0720(10) 0.106(5) Uani 1 1 d . . . . .
H21A H -0.247944 0.833176 0.120179 0.160 Uiso 1 1 calc R U . . .
H21B H -0.160738 0.850508 0.030616 0.160 Uiso 1 1 calc R U . . .
H21C H -0.164676 0.754560 0.086982 0.160 Uiso 1 1 calc R U . . .
C22 C -0.3677(13) 0.8928(8) 0.0045(10) 0.116(5) Uani 1 1 d . . . . .
H22A H -0.406105 0.888257 -0.032206 0.174 Uiso 1 1 calc R U . . .
H22B H -0.314118 0.933595 -0.025192 0.174 Uiso 1 1 calc R U . . .
H22C H -0.424515 0.912958 0.050126 0.174 Uiso 1 1 calc R U . . .
C23 C 0.1287(10) 0.3174(7) 0.2945(7) 0.070(3) Uani 1 1 d . . . . .
H23 H 0.155615 0.311761 0.342077 0.084 Uiso 1 1 calc R U . . .
C24 C -0.0307(11) 0.2310(7) 0.3944(8) 0.089(3) Uani 1 1 d D U . . .
C25 C -0.110(2) 0.3122(10) 0.4211(13) 0.104(4) Uani 0.409(9) 1 d D U P D 1
H25A H -0.147125 0.346688 0.378042 0.124 Uiso 0.409(9) 1 calc R U P D 1
H25B H -0.063165 0.347973 0.426187 0.124 Uiso 0.409(9) 1 calc R U P D 1
C26 C -0.2064(19) 0.2896(15) 0.5043(12) 0.108(4) Uani 0.409(9) 1 d D U P D 1
H26 H -0.255177 0.342321 0.520020 0.129 Uiso 0.409(9) 1 calc R U P D 1
C27 C -0.2775(19) 0.2334(16) 0.4914(16) 0.109(4) Uani 0.409(9) 1 d D U P D 1
H27A H -0.337514 0.216549 0.543057 0.131 Uiso 0.409(9) 1 calc R U P D 1
H27B H -0.316242 0.269551 0.450009 0.131 Uiso 0.409(9) 1 calc R U P D 1
C28 C -0.2098(17) 0.1504(15) 0.4644(14) 0.105(4) Uani 0.409(9) 1 d D U P D 1
H28 H -0.259338 0.117571 0.456622 0.126 Uiso 0.409(9) 1 calc R U P D 1
C29 C -0.1093(19) 0.1766(17) 0.3862(12) 0.100(4) Uani 0.409(9) 1 d D U P D 1
H29A H -0.141723 0.210133 0.340676 0.120 Uiso 0.409(9) 1 calc R U P D 1
H29B H -0.061285 0.123815 0.371692 0.120 Uiso 0.409(9) 1 calc R U P D 1
C30 C 0.0198(16) 0.1731(17) 0.4650(10) 0.101(4) Uani 0.409(9) 1 d D U P D 1
H30A H 0.071147 0.204043 0.472214 0.122 Uiso 0.409(9) 1 calc R U P D 1
H30B H 0.066471 0.120512 0.449277 0.122 Uiso 0.409(9) 1 calc R U P D 1
C31 C -0.151(2) 0.2295(17) 0.5726(13) 0.109(4) Uani 0.409(9) 1 d D U P D 1
H31A H -0.212133 0.212797 0.623453 0.131 Uiso 0.409(9) 1 calc R U P D 1
H31B H -0.104372 0.261796 0.583112 0.131 Uiso 0.409(9) 1 calc R U P D 1
C32 C -0.154(2) 0.0990(14) 0.5343(13) 0.107(4) Uani 0.409(9) 1 d D U P D 1
H32A H -0.109330 0.044430 0.521851 0.128 Uiso 0.409(9) 1 calc R U P D 1
H32B H -0.215538 0.084311 0.585458 0.128 Uiso 0.409(9) 1 calc R U P D 1
C33 C -0.0733(19) 0.1462(16) 0.5492(11) 0.106(4) Uani 0.409(9) 1 d D U P D 1
H33 H -0.037834 0.109072 0.592933 0.127 Uiso 0.409(9) 1 calc R U P D 1
C34 C 0.2325(9) 0.3021(6) 0.2238(8) 0.064(3) Uani 1 1 d . . . . .
C35 C 0.3568(10) 0.2953(7) 0.1047(8) 0.074(3) Uani 1 1 d . . . . .
H35 H 0.388036 0.304618 0.047506 0.089 Uiso 1 1 calc R U . . .
C36 C 0.4152(11) 0.2483(8) 0.1593(9) 0.086(4) Uani 1 1 d . . . . .
H36 H 0.491252 0.218519 0.147944 0.103 Uiso 1 1 calc R U . . .
N6A N -0.0537(9) 0.3180(6) 0.1246(6) 0.066(3) Uani 0.822(12) 1 d D U P A 2
N7A N -0.0002(11) 0.1813(6) 0.1588(6) 0.102(3) Uani 0.822(12) 1 d D U P A 2
C43A C 0.0260(11) 0.2678(7) 0.1267(7) 0.082(3) Uani 0.822(12) 1 d D U P A 2
C44A C -0.1571(11) 0.2838(9) 0.1525(8) 0.100(4) Uani 0.822(12) 1 d D U P A 2
H44A H -0.232131 0.314205 0.155015 0.120 Uiso 0.822(12) 1 calc R U P A 2
C45A C -0.1224(12) 0.1953(9) 0.1751(8) 0.106(4) Uani 0.822(12) 1 d D U P A 2
H45A H -0.170050 0.152555 0.197024 0.127 Uiso 0.822(12) 1 calc R U P A 2
C46A C 0.0694(15) 0.0986(9) 0.1736(10) 0.119(4) Uani 0.822(12) 1 d D U P A 2
C47A C 0.1724(16) 0.0903(11) 0.1914(14) 0.129(4) Uani 0.822(12) 1 d D U P A 2
H47A H 0.192346 0.141685 0.190564 0.155 Uiso 0.822(12) 1 calc R U P A 2
C48A C 0.2499(18) 0.0133(11) 0.2104(14) 0.137(4) Uani 0.822(12) 1 d D U P A 2
H48A H 0.314244 0.011778 0.226682 0.164 Uiso 0.822(12) 1 calc R U P A 2
C49A C 0.223(2) -0.0616(13) 0.2030(14) 0.140(5) Uani 0.822(12) 1 d D U P A 2
H49A H 0.275610 -0.113576 0.206747 0.169 Uiso 0.822(12) 1 calc R U P A 2
C50A C 0.1178(18) -0.0579(12) 0.1902(14) 0.143(5) Uani 0.822(12) 1 d D U P A 2
H50A H 0.096487 -0.109001 0.191493 0.172 Uiso 0.822(12) 1 calc R U P A 2
C51A C 0.0432(18) 0.0217(10) 0.1754(13) 0.137(5) Uani 0.822(12) 1 d D U P A 2
H51A H -0.026623 0.022362 0.166426 0.165 Uiso 0.822(12) 1 calc R U P A 2
N9A N 0.2473(16) 0.6593(8) 0.0378(11) 0.078(3) Uani 0.241(11) 1 d D U P C 2
C52A C 0.1835(14) 0.6114(8) 0.0248(12) 0.073(4) Uani 0.241(11) 1 d D U P C 2
H52A H 0.129905 0.635454 -0.005535 0.087 Uiso 0.241(11) 1 calc R U P C 2
C53A C 0.290(2) 0.5217(12) 0.097(2) 0.077(4) Uani 0.241(11) 1 d D U P C 2
H53A H 0.323711 0.469544 0.127641 0.092 Uiso 0.241(11) 1 calc R U P C 2
C54A C 0.317(3) 0.5995(13) 0.085(2) 0.078(4) Uani 0.241(11) 1 d D U P C 2
H54A H 0.370948 0.611606 0.104585 0.093 Uiso 0.241(11) 1 calc R U P C 2
C55A C 0.2446(17) 0.7509(10) 0.0084(13) 0.088(4) Uani 0.241(11) 1 d D U P C 2
C56A C 0.186(3) 0.8011(13) -0.0489(19) 0.099(4) Uani 0.241(11) 1 d D U P C 2
H56A H 0.147344 0.773643 -0.068105 0.119 Uiso 0.241(11) 1 calc R U P C 2
C57A C 0.182(3) 0.8901(14) -0.078(2) 0.108(4) Uani 0.241(11) 1 d D U P C 2
H57A H 0.141867 0.922801 -0.116804 0.130 Uiso 0.241(11) 1 calc R U P C 2
C58A C 0.240(3) 0.9297(13) -0.049(2) 0.110(4) Uani 0.241(11) 1 d D U P C 2
H58A H 0.238699 0.989885 -0.068018 0.132 Uiso 0.241(11) 1 calc R U P C 2
C59A C 0.300(3) 0.8799(13) 0.009(2) 0.106(4) Uani 0.241(11) 1 d D U P C 2
H59A H 0.338529 0.906818 0.028637 0.127 Uiso 0.241(11) 1 calc R U P C 2
C60A C 0.302(3) 0.7908(12) 0.037(2) 0.096(4) Uani 0.241(11) 1 d D U P C 2
H60A H 0.341467 0.757433 0.075694 0.115 Uiso 0.241(11) 1 calc R U P C 2
C25A C -0.1502(13) 0.2869(15) 0.3933(11) 0.103(4) Uani 0.591(9) 1 d D U P D 2
H25C H -0.172733 0.280664 0.348614 0.123 Uiso 0.591(9) 1 calc R U P D 2
H25D H -0.144171 0.348005 0.381990 0.123 Uiso 0.591(9) 1 calc R U P D 2
C26A C -0.2464(16) 0.2615(13) 0.4764(11) 0.109(4) Uani 0.591(9) 1 d D U P D 2
H26A H -0.322051 0.298296 0.475022 0.131 Uiso 0.591(9) 1 calc R U P D 2
C27A C -0.2496(17) 0.1645(12) 0.4886(14) 0.108(4) Uani 0.591(9) 1 d D U P D 2
H27C H -0.308109 0.145273 0.540404 0.129 Uiso 0.591(9) 1 calc R U P D 2
H27D H -0.275042 0.160384 0.444262 0.129 Uiso 0.591(9) 1 calc R U P D 2
C28A C -0.1366(15) 0.1009(13) 0.4903(11) 0.106(4) Uani 0.591(9) 1 d D U P D 2
H28A H -0.144594 0.040340 0.498113 0.127 Uiso 0.591(9) 1 calc R U P D 2
C29A C -0.0415(18) 0.1343(10) 0.4106(11) 0.097(4) Uani 0.591(9) 1 d D U P D 2
H29C H -0.058185 0.127648 0.363556 0.116 Uiso 0.591(9) 1 calc R U P D 2
H29D H 0.032750 0.097996 0.414118 0.116 Uiso 0.591(9) 1 calc R U P D 2
C30A C 0.0023(17) 0.2349(17) 0.4681(9) 0.102(4) Uani 0.591(9) 1 d D U P D 2
H30C H 0.012119 0.294328 0.460297 0.123 Uiso 0.591(9) 1 calc R U P D 2
H30D H 0.076547 0.197390 0.469336 0.123 Uiso 0.591(9) 1 calc R U P D 2
C31A C -0.2079(18) 0.2639(13) 0.5489(13) 0.112(4) Uani 0.591(9) 1 d D U P D 2
H31C H -0.266653 0.244573 0.600582 0.134 Uiso 0.591(9) 1 calc R U P D 2
H31D H -0.202915 0.323835 0.543490 0.134 Uiso 0.591(9) 1 calc R U P D 2
C32A C -0.104(2) 0.1127(13) 0.5615(12) 0.109(4) Uani 0.591(9) 1 d D U P D 2
H32C H -0.031779 0.073876 0.566085 0.130 Uiso 0.591(9) 1 calc R U P D 2
H32D H -0.163842 0.094360 0.612916 0.130 Uiso 0.591(9) 1 calc R U P D 2
C33A C -0.0896(16) 0.2061(13) 0.5534(10) 0.107(4) Uani 0.591(9) 1 d D U P D 2
H33A H -0.066394 0.209089 0.599747 0.129 Uiso 0.591(9) 1 calc R U P D 2
C37A C 0.3696(11) 0.2065(8) 0.3109(8) 0.091(3) Uani 0.49(2) 1 d D U P B 2
C38A C 0.4623(18) 0.2262(14) 0.3249(12) 0.098(4) Uani 0.49(2) 1 d D U P B 2
H38A H 0.503233 0.269653 0.286040 0.118 Uiso 0.49(2) 1 calc R U P B 2
C39A C 0.494(2) 0.1807(16) 0.3977(13) 0.106(4) Uani 0.49(2) 1 d D U P B 2
H39A H 0.555827 0.193339 0.407860 0.127 Uiso 0.49(2) 1 calc R U P B 2
C40A C 0.4311(19) 0.1164(14) 0.4544(11) 0.110(4) Uani 0.49(2) 1 d D U P B 2
H40A H 0.451450 0.085736 0.502933 0.132 Uiso 0.49(2) 1 calc R U P B 2
C41A C 0.338(2) 0.0965(14) 0.4404(11) 0.112(4) Uani 0.49(2) 1 d D U P B 2
H41A H 0.297109 0.053093 0.479128 0.134 Uiso 0.49(2) 1 calc R U P B 2
C42A C 0.3073(18) 0.1425(12) 0.3673(10) 0.101(4) Uani 0.49(2) 1 d D U P B 2
H42A H 0.245477 0.129929 0.356975 0.121 Uiso 0.49(2) 1 calc R U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd1 N6 2.516(11) . ?
Gd1 C43 2.576(12) . ?
Gd1 O1 2.335(7) 2_565 ?
Gd1 O1 2.298(6) . ?
Gd1 N2 2.363(8) 2_565 ?
Gd1 N4 2.556(8) . ?
Gd1 N8 2.507(8) . ?
Gd1 C1 3.035(11) . ?
Gd1 N6A 2.502(8) . ?
Gd1 C43A 2.557(10) . ?
N6 C43 1.184(9) . ?
N6 C44 1.396(9) . ?
N7 C43 1.414(9) . ?
N7 C45 1.407(9) . ?
N7 C46 1.410(9) . ?
C44 H44 0.9300 . ?
C44 C45 1.349(10) . ?
C45 H45 0.9300 . ?
C46 C47 1.392(10) . ?
C46 C51 1.381(10) . ?
C47 H47 0.9300 . ?
C47 C48 1.399(10) . ?
C48 H48 0.9300 . ?
C48 C49 1.401(10) . ?
C49 H49 0.9300 . ?
C49 C50 1.388(10) . ?
C50 H50 0.9300 . ?
C50 C51 1.393(10) . ?
C51 H51 0.9300 . ?
O1 C10 1.376(11) . ?
N1 C1 1.392(12) . ?
N1 C8 1.382(12) . ?
N1 C9 1.426(13) . ?
N2 C10 1.372(12) . ?
N2 C11 1.436(12) . ?
N3 H3 0.8600 . ?
N3 C23 1.439(13) . ?
N3 C24 1.462(15) . ?
N4 C34 1.321(14) . ?
N4 C35 1.368(13) . ?
N5 C37 1.415(15) . ?
N5 C34 1.408(13) . ?
N5 C36 1.392(15) . ?
N5 C37A 1.416(15) . ?
C37 C38 1.388(9) . ?
C37 C42 1.381(9) . ?
C38 H38 0.9300 . ?
C38 C39 1.397(9) . ?
C39 H39 0.9300 . ?
C39 C40 1.389(10) . ?
C40 H40 0.9300 . ?
C40 C41 1.391(9) . ?
C41 H41 0.9300 . ?
C41 C42 1.400(9) . ?
C42 H42 0.9300 . ?
N8 C52 1.314(13) . ?
N8 C53 1.392(14) . ?
N8 C52A 1.318(14) . ?
N8 C53A 1.390(15) . ?
N9 C52 1.366(13) . ?
N9 C54 1.398(14) . ?
N9 C55 1.414(13) . ?
C52 H52 0.9300 . ?
C53 H53 0.9300 . ?
C53 C54 1.333(15) . ?
C54 H54 0.9300 . ?
C55 C56 1.383(9) . ?
C55 C60 1.373(9) . ?
C56 H56 0.9300 . ?
C56 C57 1.374(9) . ?
C57 H57 0.9300 . ?
C57 C58 1.384(9) . ?
C58 H58 0.9300 . ?
C58 C59 1.398(10) . ?
C59 H59 0.9300 . ?
C59 C60 1.380(9) . ?
C60 H60 0.9300 . ?
C1 H1 0.9300 . ?
C1 C2 1.340(14) . ?
C2 C3 1.431(14) . ?
C2 C23 1.553(14) . ?
C3 C4 1.403(14) . ?
C3 C8 1.395(14) . ?
C4 H4 0.9300 . ?
C4 C5 1.368(16) . ?
C5 H5 0.9300 . ?
C5 C6 1.388(17) . ?
C6 H6 0.9300 . ?
C6 C7 1.360(16) . ?
C7 H7 0.9300 . ?
C7 C8 1.391(14) . ?
C9 H9 0.9300 . ?
C9 C10 1.358(14) . ?
C11 C12 1.403(8) . ?
C11 C16 1.403(8) . ?
C12 C13 1.388(9) . ?
C12 C17 1.512(14) . ?
C13 H13 0.9300 . ?
C13 C14 1.398(9) . ?
C14 H14 0.9300 . ?
C14 C15 1.399(9) . ?
C15 H15 0.9300 . ?
C15 C16 1.406(9) . ?
C16 C20 1.491(15) . ?
C17 H17 0.9800 . ?
C17 C18 1.509(17) . ?
C17 C19 1.524(16) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20 0.9800 . ?
C20 C21 1.501(16) . ?
C20 C22 1.537(15) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23 0.9800 . ?
C23 C34 1.489(16) . ?
C24 C25 1.543(9) . ?
C24 C29 1.545(9) . ?
C24 C30 1.527(9) . ?
C24 C25A 1.533(12) . ?
C24 C29A 1.546(12) . ?
C24 C30A 1.524(12) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C26 1.546(10) . ?
C26 H26 0.9800 . ?
C26 C27 1.537(10) . ?
C26 C31 1.539(10) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C28 1.529(10) . ?
C28 H28 0.9800 . ?
C28 C29 1.537(10) . ?
C28 C32 1.533(10) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C33 1.552(10) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C33 1.541(10) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C33 1.541(10) . ?
C33 H33 0.9800 . ?
C35 H35 0.9300 . ?
C35 C36 1.332(15) . ?
C36 H36 0.9300 . ?
N6A C43A 1.114(10) . ?
N6A C44A 1.397(10) . ?
N7A C43A 1.420(10) . ?
N7A C45A 1.413(11) . ?
N7A C46A 1.404(11) . ?
C44A H44A 0.9300 . ?
C44A C45A 1.366(12) . ?
C45A H45A 0.9300 . ?
C46A C47A 1.383(13) . ?
C46A C51A 1.365(12) . ?
C47A H47A 0.9300 . ?
C47A C48A 1.398(12) . ?
C48A H48A 0.9300 . ?
C48A C49A 1.405(13) . ?
C49A H49A 0.9300 . ?
C49A C50A 1.382(13) . ?
C50A H50A 0.9300 . ?
C50A C51A 1.397(12) . ?
C51A H51A 0.9300 . ?
N9A C52A 1.362(14) . ?
N9A C54A 1.402(16) . ?
N9A C55A 1.414(14) . ?
C52A H52A 0.9300 . ?
C53A H53A 0.9300 . ?
C53A C54A 1.331(16) . ?
C54A H54A 0.9300 . ?
C55A C56A 1.381(12) . ?
C55A C60A 1.373(12) . ?
C56A H56A 0.9300 . ?
C56A C57A 1.373(13) . ?
C57A H57A 0.9300 . ?
C57A C58A 1.385(13) . ?
C58A H58A 0.9300 . ?
C58A C59A 1.401(13) . ?
C59A H59A 0.9300 . ?
C59A C60A 1.377(12) . ?
C60A H60A 0.9300 . ?
C25A H25C 0.9700 . ?
C25A H25D 0.9700 . ?
C25A C26A 1.555(13) . ?
C26A H26A 0.9800 . ?
C26A C27A 1.539(13) . ?
C26A C31A 1.535(13) . ?
C27A H27C 0.9700 . ?
C27A H27D 0.9700 . ?
C27A C28A 1.520(13) . ?
C28A H28A 0.9800 . ?
C28A C29A 1.540(13) . ?
C28A C32A 1.534(13) . ?
C29A H29C 0.9700 . ?
C29A H29D 0.9700 . ?
C30A H30C 0.9700 . ?
C30A H30D 0.9700 . ?
C30A C33A 1.561(12) . ?
C31A H31C 0.9700 . ?
C31A H31D 0.9700 . ?
C31A C33A 1.541(13) . ?
C32A H32C 0.9700 . ?
C32A H32D 0.9700 . ?
C32A C33A 1.538(13) . ?
C33A H33A 0.9800 . ?
C37A C38A 1.388(12) . ?
C37A C42A 1.378(12) . ?
C38A H38A 0.9300 . ?
C38A C39A 1.400(12) . ?
C39A H39A 0.9300 . ?
C39A C40A 1.386(12) . ?
C40A H40A 0.9300 . ?
C40A C41A 1.391(12) . ?
C41A H41A 0.9300 . ?
C41A C42A 1.401(12) . ?
C42A H42A 0.9300 . ?

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
N6 Gd1 C43 26.9(2) . . ?
N6 Gd1 N4 93.5(7) . . ?
N6 Gd1 C1 70.1(10) . . ?
C43 Gd1 C1 80.9(9) . . ?
O1 Gd1 N6 96.1(9) 2_565 . ?
O1 Gd1 N6 94.3(5) . . ?
O1 Gd1 C43 121.1(5) . . ?
O1 Gd1 C43 107.2(10) 2_565 . ?
O1 Gd1 O1 67.0(3) . 2_565 ?
O1 Gd1 N2 57.2(2) 2_565 2_565 ?
O1 Gd1 N2 119.4(2) . 2_565 ?
O1 Gd1 N4 150.3(3) 2_565 . ?
O1 Gd1 N4 140.2(3) . . ?
O1 Gd1 N8 78.8(2) . . ?
O1 Gd1 N8 107.3(2) 2_565 . ?
O1 Gd1 C1 132.7(3) 2_565 . ?
O1 Gd1 C1 69.3(3) . . ?
O1 Gd1 N6A 88.7(3) 2_565 . ?
O1 Gd1 N6A 90.9(3) . . ?
O1 Gd1 C43A 100.4(3) 2_565 . ?
O1 Gd1 C43A 116.2(3) . . ?
N2 Gd1 N6 112.3(9) 2_565 . ?
N2 Gd1 C43 97.3(8) 2_565 . ?
N2 Gd1 N4 93.2(3) 2_565 . ?
N2 Gd1 N8 96.0(2) 2_565 . ?
N2 Gd1 C1 170.0(2) 2_565 . ?
N2 Gd1 N6A 108.6(3) 2_565 . ?
N2 Gd1 C43A 96.2(3) 2_565 . ?
N4 Gd1 C43 71.7(8) . . ?
N4 Gd1 C1 77.0(3) . . ?
N4 Gd1 C43A 79.0(3) . . ?
N8 Gd1 N6 150.3(10) . . ?
N8 Gd1 C43 144.9(9) . . ?
N8 Gd1 N4 75.3(3) . . ?
N8 Gd1 C1 80.5(3) . . ?
N8 Gd1 C43A 152.1(3) . . ?
N6A Gd1 N4 100.3(3) . . ?
N6A Gd1 N8 155.3(3) . . ?
N6A Gd1 C1 74.9(3) . . ?
N6A Gd1 C43A 25.4(2) . . ?
C43A Gd1 C1 83.3(3) . . ?
C43 N6 Gd1 79.4(7) . . ?
C43 N6 C44 112.1(10) . . ?
C44 N6 Gd1 160.3(19) . . ?
C45 N7 C43 103.3(9) . . ?
C45 N7 C46 124.0(13) . . ?
C46 N7 C43 132.7(14) . . ?
N6 C43 Gd1 73.8(7) . . ?
N6 C43 N7 111.4(9) . . ?
N7 C43 Gd1 163(2) . . ?
N6 C44 H44 127.2 . . ?
C45 C44 N6 105.6(11) . . ?
C45 C44 H44 127.2 . . ?
N7 C45 H45 126.2 . . ?
C44 C45 N7 107.6(11) . . ?
C44 C45 H45 126.2 . . ?
C47 C46 N7 118.7(15) . . ?
C51 C46 N7 123.7(16) . . ?
C51 C46 C47 112.8(18) . . ?
C46 C47 H47 116.9 . . ?
C46 C47 C48 126(2) . . ?
C48 C47 H47 116.9 . . ?
C47 C48 H48 122.7 . . ?
C47 C48 C49 115(2) . . ?
C49 C48 H48 122.7 . . ?
C48 C49 H49 120.0 . . ?
C50 C49 C48 120(2) . . ?
C50 C49 H49 120.0 . . ?
C49 C50 H50 119.5 . . ?
C49 C50 C51 121(2) . . ?
C51 C50 H50 119.5 . . ?
C46 C51 C50 122(2) . . ?
C46 C51 H51 119.1 . . ?
C50 C51 H51 119.1 . . ?
Gd1 O1 Gd1 113.0(3) . 2_565 ?
C10 O1 Gd1 96.8(6) . 2_565 ?
C10 O1 Gd1 143.8(6) . . ?
C1 N1 C9 124.9(8) . . ?
C8 N1 C1 107.1(8) . . ?
C8 N1 C9 127.8(8) . . ?
C10 N2 Gd1 95.7(6) . 2_565 ?
C10 N2 C11 114.4(9) . . ?
C11 N2 Gd1 149.4(6) . 2_565 ?
C23 N3 H3 119.0 . . ?
C23 N3 C24 122.0(9) . . ?
C24 N3 H3 119.0 . . ?
C34 N4 Gd1 130.4(7) . . ?
C34 N4 C35 107.0(9) . . ?
C35 N4 Gd1 122.5(8) . . ?
C34 N5 C37 127.6(9) . . ?
C34 N5 C37A 131.5(10) . . ?
C36 N5 C37 125.5(7) . . ?
C36 N5 C34 106.9(10) . . ?
C36 N5 C37A 121.4(8) . . ?
C38 C37 N5 119.6(11) . . ?
C42 C37 N5 119.2(11) . . ?
C42 C37 C38 121.2(13) . . ?
C37 C38 H38 119.9 . . ?
C37 C38 C39 120.3(14) . . ?
C39 C38 H38 119.9 . . ?
C38 C39 H39 120.8 . . ?
C40 C39 C38 118.4(15) . . ?
C40 C39 H39 120.8 . . ?
C39 C40 H40 119.3 . . ?
C39 C40 C41 121.4(15) . . ?
C41 C40 H40 119.3 . . ?
C40 C41 H41 120.2 . . ?
C40 C41 C42 119.7(15) . . ?
C42 C41 H41 120.2 . . ?
C37 C42 C41 119.0(14) . . ?
C37 C42 H42 120.5 . . ?
C41 C42 H42 120.5 . . ?
C52 N8 Gd1 122.1(7) . . ?
C52 N8 C53 103.7(9) . . ?
C53 N8 Gd1 134.2(7) . . ?
C52A N8 Gd1 123.9(8) . . ?
C52A N8 C53A 103.6(10) . . ?
C53A N8 Gd1 132.2(9) . . ?
C52 N9 C54 106.2(9) . . ?
C52 N9 C55 126.1(9) . . ?
C54 N9 C55 127.7(9) . . ?
N8 C52 N9 112.6(10) . . ?
N8 C52 H52 123.7 . . ?
N9 C52 H52 123.7 . . ?
N8 C53 H53 123.8 . . ?
C54 C53 N8 112.3(11) . . ?
C54 C53 H53 123.8 . . ?
N9 C54 H54 127.4 . . ?
C53 C54 N9 105.2(10) . . ?
C53 C54 H54 127.4 . . ?
C56 C55 N9 120.8(9) . . ?
C60 C55 N9 119.7(10) . . ?
C60 C55 C56 119.5(12) . . ?
C55 C56 H56 119.0 . . ?
C57 C56 C55 122.0(14) . . ?
C57 C56 H56 119.0 . . ?
C56 C57 H57 120.9 . . ?
C56 C57 C58 118.1(15) . . ?
C58 C57 H57 120.9 . . ?
C57 C58 H58 119.7 . . ?
C57 C58 C59 120.7(14) . . ?
C59 C58 H58 119.7 . . ?
C58 C59 H59 120.2 . . ?
C60 C59 C58 119.6(14) . . ?
C60 C59 H59 120.2 . . ?
C55 C60 C59 120.1(13) . . ?
C55 C60 H60 120.0 . . ?
C59 C60 H60 120.0 . . ?
Gd1 C1 H1 69.1 . . ?
N1 C1 Gd1 103.0(6) . . ?
N1 C1 H1 124.4 . . ?
C2 C1 Gd1 100.3(7) . . ?
C2 C1 N1 111.3(9) . . ?
C2 C1 H1 124.4 . . ?
C1 C2 C3 106.0(9) . . ?
C1 C2 C23 127.7(10) . . ?
C3 C2 C23 126.3(9) . . ?
C4 C3 C2 133.3(10) . . ?
C8 C3 C2 107.9(9) . . ?
C8 C3 C4 118.7(10) . . ?
C3 C4 H4 121.4 . . ?
C5 C4 C3 117.2(11) . . ?
C5 C4 H4 121.4 . . ?
C4 C5 H5 118.4 . . ?
C4 C5 C6 123.2(11) . . ?
C6 C5 H5 118.4 . . ?
C5 C6 H6 119.6 . . ?
C7 C6 C5 120.8(11) . . ?
C7 C6 H6 119.6 . . ?
C6 C7 H7 121.6 . . ?
C6 C7 C8 116.7(11) . . ?
C8 C7 H7 121.6 . . ?
N1 C8 C3 107.6(9) . . ?
N1 C8 C7 128.9(10) . . ?
C7 C8 C3 123.4(10) . . ?
N1 C9 H9 119.6 . . ?
C10 C9 N1 120.8(10) . . ?
C10 C9 H9 119.6 . . ?
O1 C10 Gd1 54.5(5) . 2_565 ?
N2 C10 Gd1 55.7(5) . 2_565 ?
N2 C10 O1 109.9(9) . . ?
C9 C10 Gd1 171.5(7) . 2_565 ?
C9 C10 O1 120.4(9) . . ?
C9 C10 N2 129.6(9) . . ?
C12 C11 N2 119.9(7) . . ?
C16 C11 N2 117.7(8) . . ?
C16 C11 C12 122.2(9) . . ?
C11 C12 C17 123.1(8) . . ?
C13 C12 C11 118.7(9) . . ?
C13 C12 C17 118.2(9) . . ?
C12 C13 H13 119.7 . . ?
C12 C13 C14 120.6(11) . . ?
C14 C13 H13 119.7 . . ?
C13 C14 H14 120.1 . . ?
C13 C14 C15 119.8(11) . . ?
C15 C14 H14 120.1 . . ?
C14 C15 H15 119.5 . . ?
C14 C15 C16 121.0(11) . . ?
C16 C15 H15 119.5 . . ?
C11 C16 C15 117.5(10) . . ?
C11 C16 C20 123.1(9) . . ?
C15 C16 C20 119.3(9) . . ?
C12 C17 H17 107.2 . . ?
C12 C17 C19 111.2(10) . . ?
C18 C17 C12 115.0(11) . . ?
C18 C17 H17 107.2 . . ?
C18 C17 C19 108.8(10) . . ?
C19 C17 H17 107.2 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C20 H20 105.9 . . ?
C16 C20 C21 112.2(11) . . ?
C16 C20 C22 115.2(10) . . ?
C21 C20 H20 105.9 . . ?
C21 C20 C22 111.1(11) . . ?
C22 C20 H20 105.9 . . ?
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 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N3 C23 C2 116.1(9) . . ?
N3 C23 H23 108.4 . . ?
N3 C23 C34 107.2(9) . . ?
C2 C23 H23 108.4 . . ?
C34 C23 C2 108.2(9) . . ?
C34 C23 H23 108.4 . . ?
N3 C24 C25 115.5(11) . . ?
N3 C24 C29 108.3(11) . . ?
N3 C24 C30 111.0(11) . . ?
N3 C24 C25A 115.0(11) . . ?
N3 C24 C29A 104.8(10) . . ?
N3 C24 C30A 113.0(11) . . ?
C25 C24 C29 107.1(15) . . ?
C30 C24 C25 108.9(15) . . ?
C30 C24 C29 105.4(14) . . ?
C25A C24 C29A 108.1(15) . . ?
C30A C24 C25A 109.7(15) . . ?
C30A C24 C29A 105.5(14) . . ?
C24 C25 H25A 108.9 . . ?
C24 C25 H25B 108.9 . . ?
C24 C25 C26 113.6(14) . . ?
H25A C25 H25B 107.7 . . ?
C26 C25 H25A 108.9 . . ?
C26 C25 H25B 108.9 . . ?
C25 C26 H26 111.8 . . ?
C27 C26 C25 105.8(18) . . ?
C27 C26 H26 111.8 . . ?
C27 C26 C31 105.5(17) . . ?
C31 C26 C25 109.9(18) . . ?
C31 C26 H26 111.8 . . ?
C26 C27 H27A 108.2 . . ?
C26 C27 H27B 108.2 . . ?
H27A C27 H27B 107.3 . . ?
C28 C27 C26 116.5(19) . . ?
C28 C27 H27A 108.2 . . ?
C28 C27 H27B 108.2 . . ?
C27 C28 H28 112.9 . . ?
C27 C28 C29 107.9(17) . . ?
C27 C28 C32 103.3(18) . . ?
C29 C28 H28 112.9 . . ?
C32 C28 H28 112.9 . . ?
C32 C28 C29 106.3(16) . . ?
C24 C29 H29A 108.5 . . ?
C24 C29 H29B 108.5 . . ?
C28 C29 C24 114.9(14) . . ?
C28 C29 H29A 108.5 . . ?
C28 C29 H29B 108.5 . . ?
H29A C29 H29B 107.5 . . ?
C24 C30 H30A 108.7 . . ?
C24 C30 H30B 108.7 . . ?
C24 C30 C33 114.0(14) . . ?
H30A C30 H30B 107.6 . . ?
C33 C30 H30A 108.7 . . ?
C33 C30 H30B 108.7 . . ?
C26 C31 H31A 109.0 . . ?
C26 C31 H31B 109.0 . . ?
C26 C31 C33 112.8(17) . . ?
H31A C31 H31B 107.8 . . ?
C33 C31 H31A 109.0 . . ?
C33 C31 H31B 109.0 . . ?
C28 C32 H32A 108.4 . . ?
C28 C32 H32B 108.4 . . ?
C28 C32 C33 115.7(18) . . ?
H32A C32 H32B 107.4 . . ?
C33 C32 H32A 108.4 . . ?
C33 C32 H32B 108.4 . . ?
C30 C33 H33 111.8 . . ?
C31 C33 C30 108.9(17) . . ?
C31 C33 H33 111.8 . . ?
C32 C33 C30 106.9(17) . . ?
C32 C33 C31 105.5(17) . . ?
C32 C33 H33 111.8 . . ?
N4 C34 N5 108.6(10) . . ?
N4 C34 C23 130.0(9) . . ?
N5 C34 C23 121.4(11) . . ?
N4 C35 H35 124.1 . . ?
C36 C35 N4 111.8(12) . . ?
C36 C35 H35 124.1 . . ?
N5 C36 H36 127.2 . . ?
C35 C36 N5 105.6(11) . . ?
C35 C36 H36 127.2 . . ?
C43A N6A Gd1 80.1(7) . . ?
C43A N6A C44A 114.6(10) . . ?
C44A N6A Gd1 165.2(9) . . ?
C45A N7A C43A 102.7(9) . . ?
C46A N7A C43A 132.8(13) . . ?
C46A N7A C45A 124.5(12) . . ?
N6A C43A Gd1 74.5(7) . . ?
N6A C43A N7A 112.1(10) . . ?
N7A C43A Gd1 173.2(9) . . ?
N6A C44A H44A 128.0 . . ?
C45A C44A N6A 104.0(11) . . ?
C45A C44A H44A 128.0 . . ?
N7A C45A H45A 126.7 . . ?
C44A C45A N7A 106.6(11) . . ?
C44A C45A H45A 126.7 . . ?
C47A C46A N7A 119.6(13) . . ?
C51A C46A N7A 125.9(15) . . ?
C51A C46A C47A 114.5(15) . . ?
C46A C47A H47A 116.3 . . ?
C46A C47A C48A 127.4(18) . . ?
C48A C47A H47A 116.3 . . ?
C47A C48A H48A 122.7 . . ?
C47A C48A C49A 115(2) . . ?
C49A C48A H48A 122.7 . . ?
C48A C49A H49A 120.0 . . ?
C50A C49A C48A 120(2) . . ?
C50A C49A H49A 120.0 . . ?
C49A C50A H50A 119.7 . . ?
C49A C50A C51A 121(2) . . ?
C51A C50A H50A 119.7 . . ?
C46A C51A C50A 122.2(19) . . ?
C46A C51A H51A 118.9 . . ?
C50A C51A H51A 118.9 . . ?
C52A N9A C54A 106.2(10) . . ?
C52A N9A C55A 127.0(11) . . ?
C54A N9A C55A 126.8(11) . . ?
N8 C52A N9A 112.6(11) . . ?
N8 C52A H52A 123.7 . . ?
N9A C52A H52A 123.7 . . ?
N8 C53A H53A 123.7 . . ?
C54A C53A N8 112.5(12) . . ?
C54A C53A H53A 123.7 . . ?
N9A C54A H54A 127.4 . . ?
C53A C54A N9A 105.1(11) . . ?
C53A C54A H54A 127.4 . . ?
C56A C55A N9A 121.1(12) . . ?
C60A C55A N9A 119.4(12) . . ?
C60A C55A C56A 119.4(13) . . ?
C55A C56A H56A 118.9 . . ?
C57A C56A C55A 122.1(15) . . ?
C57A C56A H56A 118.9 . . ?
C56A C57A H57A 121.0 . . ?
C56A C57A C58A 118.1(16) . . ?
C58A C57A H57A 121.0 . . ?
C57A C58A H58A 119.7 . . ?
C57A C58A C59A 120.6(16) . . ?
C59A C58A H58A 119.7 . . ?
C58A C59A H59A 120.2 . . ?
C60A C59A C58A 119.6(15) . . ?
C60A C59A H59A 120.2 . . ?
C55A C60A C59A 120.2(14) . . ?
C55A C60A H60A 119.9 . . ?
C59A C60A H60A 119.9 . . ?
C24 C25A H25C 109.0 . . ?
C24 C25A H25D 109.0 . . ?
C24 C25A C26A 113.0(14) . . ?
H25C C25A H25D 107.8 . . ?
C26A C25A H25C 109.0 . . ?
C26A C25A H25D 109.0 . . ?
C25A C26A H26A 112.0 . . ?
C27A C26A C25A 105.0(17) . . ?
C27A C26A H26A 112.0 . . ?
C31A C26A C25A 109.8(18) . . ?
C31A C26A H26A 112.0 . . ?
C31A C26A C27A 105.6(17) . . ?
C26A C27A H27C 108.1 . . ?
C26A C27A H27D 108.1 . . ?
H27C C27A H27D 107.3 . . ?
C28A C27A C26A 117(2) . . ?
C28A C27A H27C 108.1 . . ?
C28A C27A H27D 108.1 . . ?
C27A C28A H28A 112.8 . . ?
C27A C28A C29A 108.2(17) . . ?
C27A C28A C32A 103.8(18) . . ?
C29A C28A H28A 112.8 . . ?
C32A C28A H28A 112.8 . . ?
C32A C28A C29A 105.8(16) . . ?
C24 C29A H29C 108.8 . . ?
C24 C29A H29D 108.8 . . ?
C28A C29A C24 114.0(14) . . ?
C28A C29A H29C 108.8 . . ?
C28A C29A H29D 108.8 . . ?
H29C C29A H29D 107.6 . . ?
C24 C30A H30C 108.9 . . ?
C24 C30A H30D 108.9 . . ?
C24 C30A C33A 113.5(14) . . ?
H30C C30A H30D 107.7 . . ?
C33A C30A H30C 108.9 . . ?
C33A C30A H30D 108.9 . . ?
C26A C31A H31C 108.9 . . ?
C26A C31A H31D 108.9 . . ?
C26A C31A C33A 113.4(17) . . ?
H31C C31A H31D 107.7 . . ?
C33A C31A H31C 108.9 . . ?
C33A C31A H31D 108.9 . . ?
C28A C32A H32C 108.3 . . ?
C28A C32A H32D 108.3 . . ?
C28A C32A C33A 115.8(18) . . ?
H32C C32A H32D 107.4 . . ?
C33A C32A H32C 108.3 . . ?
C33A C32A H32D 108.3 . . ?
C30A C33A H33A 112.0 . . ?
C31A C33A C30A 108.1(17) . . ?
C31A C33A H33A 112.0 . . ?
C32A C33A C30A 106.7(17) . . ?
C32A C33A C31A 105.8(17) . . ?
C32A C33A H33A 112.0 . . ?
C38A C37A N5 119.3(12) . . ?
C42A C37A N5 119.2(12) . . ?
C42A C37A C38A 121.5(13) . . ?
C37A C38A H38A 120.1 . . ?
C37A C38A C39A 119.9(15) . . ?
C39A C38A H38A 120.1 . . ?
C38A C39A H39A 120.7 . . ?
C40A C39A C38A 118.6(16) . . ?
C40A C39A H39A 120.7 . . ?
C39A C40A H40A 119.2 . . ?
C39A C40A C41A 121.6(15) . . ?
C41A C40A H40A 119.2 . . ?
C40A C41A H41A 120.3 . . ?
C40A C41A C42A 119.4(15) . . ?
C42A C41A H41A 120.3 . . ?
C37A C42A C41A 119.1(14) . . ?
C37A C42A H42A 120.4 . . ?
C41A C42A H42A 120.4 . . ?

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
Gd1 N6 C43 N7 163(2) . . . . ?
Gd1 N6 C44 C45 -123(5) . . . . ?
Gd1 O1 C10 Gd1 -146.2(10) . . . 2_565 ?
Gd1 O1 C10 N2 5.9(8) 2_565 . . . ?
Gd1 O1 C10 N2 -140.3(8) . . . . ?
Gd1 O1 C10 C9 42.0(15) . . . . ?
Gd1 O1 C10 C9 -171.9(8) 2_565 . . . ?
Gd1 N2 C10 O1 -5.8(7) 2_565 . . . ?
Gd1 N2 C10 C9 171.7(10) 2_565 . . . ?
Gd1 N2 C11 C12 96.7(13) 2_565 . . . ?
Gd1 N2 C11 C16 -79.0(14) 2_565 . . . ?
Gd1 N4 C34 N5 177.5(6) . . . . ?
Gd1 N4 C34 C23 -2.3(16) . . . . ?
Gd1 N4 C35 C36 -176.4(8) . . . . ?
Gd1 N8 C52 N9 178.8(6) . . . . ?
Gd1 N8 C53 C54 -179.1(7) . . . . ?
Gd1 N8 C52A N9A 174.7(12) . . . . ?
Gd1 N8 C53A C54A -174.3(12) . . . . ?
Gd1 C1 C2 C3 108.1(8) . . . . ?
Gd1 C1 C2 C23 -71.8(12) . . . . ?
Gd1 N6A C43A N7A -178.3(7) . . . . ?
Gd1 N6A C44A C45A 171(3) . . . . ?
N6 C44 C45 N7 0.1(3) . . . . ?
N7 C46 C47 C48 180(5) . . . . ?
N7 C46 C51 C50 172(6) . . . . ?
C43 N6 C44 C45 -0.2(6) . . . . ?
C43 N7 C45 C44 0.0(2) . . . . ?
C43 N7 C46 C47 22(5) . . . . ?
C43 N7 C46 C51 -132(4) . . . . ?
C44 N6 C43 Gd1 -163(2) . . . . ?
C44 N6 C43 N7 0.2(7) . . . . ?
C45 N7 C43 Gd1 105(4) . . . . ?
C45 N7 C43 N6 -0.1(5) . . . . ?
C45 N7 C46 C47 -158(5) . . . . ?
C45 N7 C46 C51 48(4) . . . . ?
C46 N7 C43 Gd1 -75(4) . . . . ?
C46 N7 C43 N6 179.8(5) . . . . ?
C46 N7 C45 C44 -179.9(3) . . . . ?
C46 C47 C48 C49 18(10) . . . . ?
C47 C46 C51 C50 17(8) . . . . ?
C47 C48 C49 C50 -5(12) . . . . ?
C48 C49 C50 C51 0(15) . . . . ?
C49 C50 C51 C46 -7(14) . . . . ?
C51 C46 C47 C48 -24(7) . . . . ?
N1 C1 C2 C3 -0.3(13) . . . . ?
N1 C1 C2 C23 179.9(10) . . . . ?
N1 C9 C10 O1 -7.8(15) . . . . ?
N1 C9 C10 N2 174.9(9) . . . . ?
N2 C11 C12 C13 -178.5(10) . . . . ?
N2 C11 C12 C17 1.6(16) . . . . ?
N2 C11 C16 C15 177.3(10) . . . . ?
N2 C11 C16 C20 -5.7(17) . . . . ?
N3 C23 C34 N4 87.0(13) . . . . ?
N3 C23 C34 N5 -92.8(12) . . . . ?
N3 C24 C25 C26 180.0(17) . . . . ?
N3 C24 C29 C28 178.9(16) . . . . ?
N3 C24 C30 C33 -176.4(17) . . . . ?
N3 C24 C25A C26A 176.7(16) . . . . ?
N3 C24 C29A C28A -178.8(16) . . . . ?
N3 C24 C30A C33A -174.0(15) . . . . ?
N4 C35 C36 N5 -1.6(14) . . . . ?
N5 C37 C38 C39 -180.0(2) . . . . ?
N5 C37 C42 C41 179.9(3) . . . . ?
N5 C37A C38A C39A -179.9(3) . . . . ?
N5 C37A C42A C41A 179.9(3) . . . . ?
C37 N5 C34 N4 178.2(11) . . . . ?
C37 N5 C34 C23 -2.1(18) . . . . ?
C37 N5 C36 C35 -178.0(12) . . . . ?
C37 C38 C39 C40 0.0(3) . . . . ?
C38 C37 C42 C41 -0.1(3) . . . . ?
C38 C39 C40 C41 0.1(3) . . . . ?
C39 C40 C41 C42 -0.1(4) . . . . ?
C40 C41 C42 C37 0.1(4) . . . . ?
C42 C37 C38 C39 0.1(2) . . . . ?
N8 C53 C54 N9 0.4(2) . . . . ?
N8 C53A C54A N9A 0.2(3) . . . . ?
N9 C55 C56 C57 -179.8(3) . . . . ?
N9 C55 C60 C59 179.9(2) . . . . ?
C52 N8 C53 C54 0.1(3) . . . . ?
C52 N9 C54 C53 -0.7(4) . . . . ?
C52 N9 C55 C56 21.7(9) . . . . ?
C52 N9 C55 C60 -158.3(9) . . . . ?
C53 N8 C52 N9 -0.5(5) . . . . ?
C54 N9 C52 N8 0.8(6) . . . . ?
C54 N9 C55 C56 -160.1(9) . . . . ?
C54 N9 C55 C60 19.9(9) . . . . ?
C55 N9 C52 N8 179.3(5) . . . . ?
C55 N9 C54 C53 -179.1(5) . . . . ?
C55 C56 C57 C58 -0.2(4) . . . . ?
C56 C55 C60 C59 -0.1(3) . . . . ?
C56 C57 C58 C59 0.1(3) . . . . ?
C57 C58 C59 C60 -0.1(2) . . . . ?
C58 C59 C60 C55 0.1(3) . . . . ?
C60 C55 C56 C57 0.1(4) . . . . ?
C1 N1 C8 C3 -2.4(12) . . . . ?
C1 N1 C8 C7 -179.1(12) . . . . ?
C1 N1 C9 C10 -58.4(15) . . . . ?
C1 C2 C3 C4 178.0(13) . . . . ?
C1 C2 C3 C8 -1.2(13) . . . . ?
C1 C2 C23 N3 -25.9(18) . . . . ?
C1 C2 C23 C34 94.7(14) . . . . ?
C2 C3 C4 C5 -177.9(13) . . . . ?
C2 C3 C8 N1 2.2(13) . . . . ?
C2 C3 C8 C7 179.2(11) . . . . ?
C2 C23 C34 N4 -39.0(15) . . . . ?
C2 C23 C34 N5 141.3(10) . . . . ?
C3 C2 C23 N3 154.3(11) . . . . ?
C3 C2 C23 C34 -85.2(14) . . . . ?
C3 C4 C5 C6 -2.2(19) . . . . ?
C4 C3 C8 N1 -177.1(10) . . . . ?
C4 C3 C8 C7 -0.2(18) . . . . ?
C4 C5 C6 C7 2(2) . . . . ?
C5 C6 C7 C8 -1(2) . . . . ?
C6 C7 C8 N1 176.2(12) . . . . ?
C6 C7 C8 C3 0.0(19) . . . . ?
C8 N1 C1 Gd1 -104.9(7) . . . . ?
C8 N1 C1 C2 1.7(13) . . . . ?
C8 N1 C9 C10 116.6(12) . . . . ?
C8 C3 C4 C5 1.3(17) . . . . ?
C9 N1 C1 Gd1 70.9(11) . . . . ?
C9 N1 C1 C2 177.5(11) . . . . ?
C9 N1 C8 C3 -178.1(10) . . . . ?
C9 N1 C8 C7 5.2(19) . . . . ?
C10 N2 C11 C12 -72.1(12) . . . . ?
C10 N2 C11 C16 112.3(10) . . . . ?
C11 N2 C10 Gd1 174.3(8) . . . 2_565 ?
C11 N2 C10 O1 168.5(7) . . . . ?
C11 N2 C10 C9 -14.1(14) . . . . ?
C11 C12 C13 C14 1.1(19) . . . . ?
C11 C12 C17 C18 122.2(12) . . . . ?
C11 C12 C17 C19 -113.6(12) . . . . ?
C11 C16 C20 C21 -73.1(16) . . . . ?
C11 C16 C20 C22 158.5(12) . . . . ?
C12 C11 C16 C15 1.8(17) . . . . ?
C12 C11 C16 C20 178.8(11) . . . . ?
C12 C13 C14 C15 2(2) . . . . ?
C13 C12 C17 C18 -57.7(15) . . . . ?
C13 C12 C17 C19 66.5(15) . . . . ?
C13 C14 C15 C16 -4(2) . . . . ?
C14 C15 C16 C11 2(2) . . . . ?
C14 C15 C16 C20 -175.5(13) . . . . ?
C15 C16 C20 C21 103.8(14) . . . . ?
C15 C16 C20 C22 -24.5(18) . . . . ?
C16 C11 C12 C13 -3.1(17) . . . . ?
C16 C11 C12 C17 177.0(11) . . . . ?
C17 C12 C13 C14 -179.1(12) . . . . ?
C23 N3 C24 C25 42.3(19) . . . . ?
C23 N3 C24 C29 162.4(14) . . . . ?
C23 N3 C24 C30 -82.3(17) . . . . ?
C23 N3 C24 C25A 85.7(17) . . . . ?
C23 N3 C24 C29A -155.7(13) . . . . ?
C23 N3 C24 C30A -41.3(17) . . . . ?
C23 C2 C3 C4 -2(2) . . . . ?
C23 C2 C3 C8 178.7(11) . . . . ?
C24 N3 C23 C2 -73.9(13) . . . . ?
C24 N3 C23 C34 165.0(9) . . . . ?
C24 C25 C26 C27 -59(3) . . . . ?
C24 C25 C26 C31 55(3) . . . . ?
C24 C30 C33 C31 -56(3) . . . . ?
C24 C30 C33 C32 57(2) . . . . ?
C24 C25A C26A C27A -59(2) . . . . ?
C24 C25A C26A C31A 54(3) . . . . ?
C24 C30A C33A C31A -56(2) . . . . ?
C24 C30A C33A C32A 57(2) . . . . ?
C25 C24 C29 C28 -56(2) . . . . ?
C25 C24 C30 C33 55(2) . . . . ?
C25 C26 C27 C28 57(2) . . . . ?
C25 C26 C31 C33 -55(2) . . . . ?
C26 C27 C28 C29 -54(2) . . . . ?
C26 C27 C28 C32 58(2) . . . . ?
C26 C31 C33 C30 55(2) . . . . ?
C26 C31 C33 C32 -59(2) . . . . ?
C27 C26 C31 C33 58(2) . . . . ?
C27 C28 C29 C24 53(2) . . . . ?
C27 C28 C32 C33 -59(2) . . . . ?
C28 C32 C33 C30 -55(2) . . . . ?
C28 C32 C33 C31 61(2) . . . . ?
C29 C24 C25 C26 59(2) . . . . ?
C29 C24 C30 C33 -59(2) . . . . ?
C29 C28 C32 C33 55(2) . . . . ?
C30 C24 C25 C26 -54(2) . . . . ?
C30 C24 C29 C28 60(2) . . . . ?
C31 C26 C27 C28 -60(2) . . . . ?
C32 C28 C29 C24 -57(2) . . . . ?
C34 N4 C35 C36 0.4(13) . . . . ?
C34 N5 C37 C38 -95.0(15) . . . . ?
C34 N5 C37 C42 85.0(15) . . . . ?
C34 N5 C36 C35 2.2(13) . . . . ?
C34 N5 C37A C38A -124.0(16) . . . . ?
C34 N5 C37A C42A 56.2(16) . . . . ?
C35 N4 C34 N5 1.1(11) . . . . ?
C35 N4 C34 C23 -178.7(10) . . . . ?
C36 N5 C37 C38 85.2(15) . . . . ?
C36 N5 C37 C42 -94.8(15) . . . . ?
C36 N5 C34 N4 -2.0(12) . . . . ?
C36 N5 C34 C23 177.7(10) . . . . ?
C36 N5 C37A C38A 62.8(15) . . . . ?
C36 N5 C37A C42A -117.0(15) . . . . ?
N6A C44A C45A N7A -0.6(4) . . . . ?
N7A C46A C47A C48A 177.6(17) . . . . ?
N7A C46A C51A C50A 179.7(15) . . . . ?
C43A N6A C44A C45A 0.9(6) . . . . ?
C43A N7A C45A C44A 0.2(2) . . . . ?
C43A N7A C46A C47A 28.4(17) . . . . ?
C43A N7A C46A C51A -154.3(16) . . . . ?
C44A N6A C43A Gd1 177.4(7) . . . . ?
C44A N6A C43A N7A -0.8(5) . . . . ?
C45A N7A C43A N6A 0.4(3) . . . . ?
C45A N7A C46A C47A -151.4(17) . . . . ?
C45A N7A C46A C51A 25.9(17) . . . . ?
C46A N7A C43A N6A -179.4(4) . . . . ?
C46A N7A C45A C44A -180.0(3) . . . . ?
C46A C47A C48A C49A 6(3) . . . . ?
C47A C46A C51A C50A -3(3) . . . . ?
C47A C48A C49A C50A -9(3) . . . . ?
C48A C49A C50A C51A 7(3) . . . . ?
C49A C50A C51A C46A -1(3) . . . . ?
C51A C46A C47A C48A 0(3) . . . . ?
N9A C55A C56A C57A -180.0(2) . . . . ?
N9A C55A C60A C59A 180.0(2) . . . . ?
C52A N8 C53A C54A 0.0(3) . . . . ?
C52A N9A C54A C53A -0.2(5) . . . . ?
C52A N9A C55A C56A -10(2) . . . . ?
C52A N9A C55A C60A 170(2) . . . . ?
C53A N8 C52A N9A -0.1(5) . . . . ?
C54A N9A C52A N8 0.2(7) . . . . ?
C54A N9A C55A C56A 170(2) . . . . ?
C54A N9A C55A C60A -10(2) . . . . ?
C55A N9A C52A N8 179.6(5) . . . . ?
C55A N9A C54A C53A -179.6(5) . . . . ?
C55A C56A C57A C58A 0.1(3) . . . . ?
C56A C55A C60A C59A 0.0(3) . . . . ?
C56A C57A C58A C59A -0.1(4) . . . . ?
C57A C58A C59A C60A 0.1(4) . . . . ?
C58A C59A C60A C55A 0.0(3) . . . . ?
C60A C55A C56A C57A 0.0(2) . . . . ?
C25A C24 C29A C28A -56(2) . . . . ?
C25A C24 C30A C33A 56(2) . . . . ?
C25A C26A C27A C28A 57(2) . . . . ?
C25A C26A C31A C33A -55(2) . . . . ?
C26A C27A C28A C29A -54(2) . . . . ?
C26A C27A C28A C32A 58(2) . . . . ?
C26A C31A C33A C30A 56(2) . . . . ?
C26A C31A C33A C32A -58(2) . . . . ?
C27A C26A C31A C33A 57(2) . . . . ?
C27A C28A C29A C24 52(2) . . . . ?
C27A C28A C32A C33A -58(2) . . . . ?
C28A C32A C33A C30A -55(2) . . . . ?
C28A C32A C33A C31A 60(2) . . . . ?
C29A C24 C25A C26A 60(2) . . . . ?
C29A C24 C30A C33A -60(2) . . . . ?
C29A C28A C32A C33A 56(2) . . . . ?
C30A C24 C25A C26A -55(2) . . . . ?
C30A C24 C29A C28A 62(2) . . . . ?
C31A C26A C27A C28A -59(2) . . . . ?
C32A C28A C29A C24 -59(2) . . . . ?
C37A N5 C34 N4 -176.0(11) . . . . ?
C37A N5 C34 C23 3.8(18) . . . . ?
C37A N5 C36 C35 176.9(11) . . . . ?
C37A C38A C39A C40A 0.0(3) . . . . ?
C38A C37A C42A C41A 0.1(4) . . . . ?
C38A C39A C40A C41A 0.0(2) . . . . ?
C39A C40A C41A C42A 0.0(3) . . . . ?
C40A C41A C42A C37A 0.0(3) . . . . ?
C42A C37A C38A C39A -0.1(4) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 196 electrons were 
found in a volume of 770Å³ in 1 void per unit cell. 
This is consistent with the presence of 
4[C7H8] per Asymmetric Unit 
which account for 200 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.541 0.500 0.500 770.4 196.5 '4 C7H8'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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-Y
_database_code_depnum_ccdc_archive 'CCDC 2258689'
loop_
_audit_author_name
_audit_author_address
'Jianwu Wen'
;Anhui normal university
China
;
_audit_update_record             
;
2026-02-16 deposited with the CCDC.	2026-03-05 downloaded from the CCDC.
;
_audit_creation_date             2026-02-14
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2025/1
# start Validation Reply Form
_vrf_THETM01_3-Y                 
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: The crystals diffract very weakly on the high angleand only
 weak diffraction spots were observed beyond d value of 1.00.
;
_vrf_PLAT088_3-Y                 
;
PROBLEM: Poor Data / Parameter Ratio ....................       7.56 Note  
RESPONSE: Low resolution data, combined with disorder, leading to
 a poor data/parameter ratio.
;
# end Validation Reply Form
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C45 H58 N7 O Y), 1.84[C7H8]'
_chemical_formula_sum            'C102.88 H130.72 N14 O2 Y2'
_chemical_formula_weight         1773.31
_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'
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.003(2)
_cell_length_b                   17.783(3)
_cell_length_c                   22.446(4)
_cell_angle_alpha                111.9838(19)
_cell_angle_beta                 90.766(2)
_cell_angle_gamma                106.259(2)
_cell_volume                     4931.8(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5592
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      20.652
_cell_measurement_theta_min      2.192
_shelx_estimated_absorpt_T_max   0.801
_shelx_estimated_absorpt_T_min   0.783
_exptl_absorpt_coefficient_mu    1.225
_exptl_absorpt_correction_T_max  0.7446
_exptl_absorpt_correction_T_min  0.5898
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0993 before and 0.0615 after correction.
The Ratio of minimum to maximum transmission is 0.7921.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.194
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1880
_exptl_crystal_mounting_method   
;
 Crystals were removed from the crystallisation vial and immediately
 coated with polybutenes oil (CAS: 9003-29-6) on a glass slide.
 A suitable single crystal coated with polybutenes oil as less as possible
 was sealed in capillary tube filled with argon. The capillary tube with
 single crystal was mounted on copper pin with solid paraffin.
;
_exptl_crystal_recrystallization_method 
;
 The crystals were growth by means of evaporation of a mixture
 of n-hexane and toluene at RT.
;
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.19
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0922
_diffrn_reflns_av_unetI/netI     0.1011
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            31074
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        20.826
_diffrn_reflns_theta_max         20.826
_diffrn_reflns_theta_min         0.987
_diffrn_ambient_temperature      298(2)
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 8.3
_diffrn_detector_type            'CCD-LDI-APEX2 area detector'
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_target            Mo
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5918
_reflns_number_total             10184
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2016)'
_computing_data_collection       'Bruker SMART APEX II diffractometer'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2025/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.456
_refine_diff_density_min         -0.392
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1347
_refine_ls_number_reflns         10184
_refine_ls_number_restraints     1346
_refine_ls_R_factor_all          0.1111
_refine_ls_R_factor_gt           0.0581
_refine_ls_restrained_S_all      0.965
_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)+(0.0751P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1305
_refine_ls_wR_factor_ref         0.1519
_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
 C84-C82 = C83-C82
 1.54 with sigma of 0.01
 C38-C37 = C39-C37
 1.54 with sigma of 0.01
3. Restrained planarity
 C81A, N14A, C79A, C80A, N13A, C82A
 with sigma of 0.01
 C81, N14, C79, C80, N13, C82
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
N4 \\sim N5 \\sim C34 \\sim C35 \\sim C36 \\sim C37 \\sim C38 \\sim C39 \\sim
C37A \\sim C38A \\sim C39A: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
Y2 \\sim N13 \\sim N14 \\sim C79 \\sim C80 \\sim C81 \\sim C82 \\sim C83 \\sim
C84 \\sim N13A \\sim N14A \\sim C79A \\sim C80A \\sim C81A \\sim C82A \\sim
C83A \\sim C84A: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
C69 \\sim C70 \\sim C71 \\sim C72 \\sim C73 \\sim C74 \\sim C75 \\sim C76 \\sim
C77 \\sim C78 \\sim C70A \\sim C71A \\sim C72A \\sim C73A \\sim C74A \\sim C75A
\\sim C76A \\sim C77A \\sim C78A: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
N6 \\sim N7 \\sim C40 \\sim C41 \\sim C42 \\sim C43 \\sim C44 \\sim C45 \\sim
C43A \\sim C44A \\sim C45A: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
N9 \\sim C56 \\sim C57 \\sim C58 \\sim C59 \\sim C60 \\sim C61 \\sim C62 \\sim
C63 \\sim C64 \\sim C65 \\sim C66 \\sim C67 \\sim C56A \\sim C57A \\sim C58A
\\sim C59A \\sim C60A \\sim C61A \\sim C62A \\sim C63A \\sim C64A \\sim C65A
\\sim C66A \\sim C67A: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
N11 \\sim N12 \\sim C88 \\sim C89 \\sim C90 \\sim C85 \\sim C86 \\sim C87 \\sim
C88A \\sim C89A \\sim C90A: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
5. Same fragment restrains
{N5, C37A, C38A, C39A} sigma for 1-2: 0.01, 1-3: 0.01
as in
{N5, C37, C38, C39}
{N7, C43A, C44A, C45A} sigma for 1-2: 0.01, 1-3: 0.01
as in
{N7, C43, C44, C45}
{Y2, N13A, N14A, C79A, C80A, C81A, C82A, C83A, C84A} sigma for 1-2: 0.01, 1-3:
0.01
as in
{Y2, N13, N14, C79, C80, C81, C82, C83, C84}
{N9, C56A, C57A, C58A, C59A, C60A, C61A, C62A, C63A, C64A, C65A, C66A, C67A}
sigma for 1-2: 0.01, 1-3: 0.01
as in
{N9, C56, C57, C58, C59, C60, C61, C62, C63, C64, C65, C66, C67}
{N12, C88A, C89A, C90A} sigma for 1-2: 0.01, 1-3: 0.01
as in
{N12, C88, C89, C90}
{C69, C70A, C71A, C72A, C73A, C74A, C75A, C76A, C77A, C78A} sigma for 1-2:
0.01, 1-3: 0.01
as in
{C69, C70, C71, C72, C73, C74, C75, C76, C77, C78}
6. Others
 Sof(C43A)=Sof(H43A)=Sof(C44A)=Sof(H44D)=Sof(H44E)=Sof(H44F)=Sof(C45A)=
 Sof(H45D)=Sof(H45E)=Sof(H45F)=1-FVAR(1)
 Sof(C43)=Sof(H43)=Sof(C44)=Sof(H44A)=Sof(H44B)=Sof(H44C)=Sof(C45)=Sof(H45A)=
 Sof(H45B)=Sof(H45C)=FVAR(1)
 Sof(C70A)=Sof(H70C)=Sof(H70D)=Sof(C71A)=Sof(H71A)=Sof(C72A)=Sof(H72C)=
 Sof(H72D)=Sof(C73A)=Sof(H73A)=Sof(C74A)=Sof(H74C)=Sof(H74D)=Sof(C75A)=
 Sof(H75A)=Sof(C76A)=Sof(H76C)=Sof(H76D)=Sof(C77A)=Sof(H77C)=Sof(H77D)=
 Sof(C78A)=Sof(H78C)=Sof(H78D)=1-FVAR(2)
 Sof(C70)=Sof(H70A)=Sof(H70B)=Sof(C71)=Sof(H71)=Sof(C72)=Sof(H72A)=Sof(H72B)=
 Sof(C73)=Sof(H73)=Sof(C74)=Sof(H74A)=Sof(H74B)=Sof(C75)=Sof(H75)=Sof(C76)=
 Sof(H76A)=Sof(H76B)=Sof(C77)=Sof(H77A)=Sof(H77B)=Sof(C78)=Sof(H78A)=Sof(H78B)=
 FVAR(2)
 Sof(N13A)=Sof(N14A)=Sof(C79A)=Sof(H79A)=Sof(C80A)=Sof(H80A)=Sof(C81A)=
 Sof(H81A)=Sof(C82A)=Sof(H82A)=Sof(C83A)=Sof(H83D)=Sof(H83E)=Sof(H83F)=
 Sof(C84A)=Sof(H84D)=Sof(H84E)=Sof(H84F)=1-FVAR(3)
 Sof(N13)=Sof(N14)=Sof(C79)=Sof(H79)=Sof(C80)=Sof(H80)=Sof(C81)=Sof(H81)=
 Sof(C82)=Sof(H82)=Sof(C83)=Sof(H83C)=Sof(H83A)=Sof(H83B)=Sof(C84)=Sof(H84A)=
 Sof(H84B)=Sof(H84C)=FVAR(3)
 Sof(C88A)=Sof(H88A)=Sof(C89A)=Sof(H89D)=Sof(H89E)=Sof(H89F)=Sof(C90A)=
 Sof(H90D)=Sof(H90E)=Sof(H90F)=1-FVAR(4)
 Sof(C88)=Sof(H88)=Sof(C89)=Sof(H89A)=Sof(H89B)=Sof(H89C)=Sof(C90)=Sof(H90A)=
 Sof(H90B)=Sof(H90C)=FVAR(4)
 Sof(C37A)=Sof(H37A)=Sof(C38A)=Sof(H38D)=Sof(H38E)=Sof(H38F)=Sof(C39A)=
 Sof(H39D)=Sof(H39E)=Sof(H39F)=1-FVAR(5)
 Sof(C37)=Sof(H37)=Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(H38C)=Sof(C39)=Sof(H39A)=
 Sof(H39B)=Sof(H39C)=FVAR(5)
 Sof(C56A)=Sof(C57A)=Sof(C58A)=Sof(H58A)=Sof(C59A)=Sof(H59A)=Sof(C60A)=
 Sof(H60A)=Sof(C61A)=Sof(C62A)=Sof(H62A)=Sof(C63A)=Sof(H63D)=Sof(H63E)=
 Sof(H63F)=Sof(C64A)=Sof(H64D)=Sof(H64E)=Sof(H64F)=Sof(C65A)=Sof(H65A)=
 Sof(C66A)=Sof(H66D)=Sof(H66E)=Sof(H66F)=Sof(C67A)=Sof(H67D)=Sof(H67E)=
 Sof(H67F)=1-FVAR(6)
 Sof(C56)=Sof(C57)=Sof(C58)=Sof(H58)=Sof(C59)=Sof(H59)=Sof(C60)=Sof(H60)=
 Sof(C61)=Sof(C62)=Sof(H62)=Sof(C63)=Sof(H63A)=Sof(H63B)=Sof(H63C)=Sof(C64)=
 Sof(H64A)=Sof(H64B)=Sof(H64C)=Sof(C65)=Sof(H65)=Sof(C66)=Sof(H66A)=Sof(H66B)=
 Sof(H66C)=Sof(C67)=Sof(H67A)=Sof(H67B)=Sof(H67C)=FVAR(6)
7.a Riding coordinates:
 C83(H83C,H83A,H83B), C84(H84A,H84B,H84C)
7.b Ternary CH refined with riding coordinates:
 C37(H37), C43(H43), C17(H17), C20(H20), C26(H26), C28(H28), C30(H30),
 C37A(H37A), C43A(H43A), C82(H82), C62(H62), C65(H65), C88(H88), C71(H71),
 C73(H73), C75(H75), C82A(H82A), C62A(H62A), C65A(H65A), C71A(H71A), C73A(H73A),
  C75A(H75A), C88A(H88A)
7.c Secondary CH2 refined with riding coordinates:
 C25(H25A,H25B), C27(H27A,H27B), C29(H29A,H29B), C31(H31A,H31B), C32(H32A,
 H32B), C33(H33A,H33B), C70(H70A,H70B), C72(H72A,H72B), C74(H74A,H74B),
 C76(H76A,H76B), C77(H77A,H77B), C78(H78A,H78B), C70A(H70C,H70D), C72A(H72C,
 H72D), C74A(H74C,H74D), C76A(H76C,H76D), C77A(H77C,H77D), C78A(H78C,H78D)
7.d Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C13(H13), C14(H14), C15(H15),
 C23(H23), C34(H34), C35(H35), C36(H36), C40(H40), C41(H41), C42(H42), C79(H79),
  C80(H80), C81(H81), C58(H58), C59(H59), C60(H60), C49(H49), C50(H50),
 C51(H51), C52(H52), C54(H54), C68(H68), C85(H85), C86(H86), C87(H87),
 C79A(H79A), C80A(H80A), C81A(H81A), C58A(H58A), C59A(H59A), C60A(H60A)
7.e Idealised Me refined as rotating group:
 C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C44(H44A,H44B,H44C), C45(H45A,H45B,
 H45C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C21(H21A,H21B,H21C), C22(H22A,
 H22B,H22C), C38A(H38D,H38E,H38F), C39A(H39D,H39E,H39F), C44A(H44D,H44E,H44F),
 C45A(H45D,H45E,H45F), C63(H63A,H63B,H63C), C64(H64A,H64B,H64C), C66(H66A,H66B,
 H66C), C67(H67A,H67B,H67C), C89(H89A,H89B,H89C), C90(H90A,H90B,H90C),
 C83A(H83D,H83E,H83F), C84A(H84D,H84E,H84F), C63A(H63D,H63E,H63F), C64A(H64D,
 H64E,H64F), C66A(H66D,H66E,H66F), C67A(H67D,H67E,H67F), C89A(H89D,H89E,H89F),
 C90A(H90D,H90E,H90F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.56639(5) 0.43444(4) 0.52646(3) 0.0461(2) Uani 1 1 d . . . . .
O1 O 0.5591(3) 0.5674(3) 0.5385(2) 0.0465(11) Uani 1 1 d . . . . .
N1 N 0.7270(4) 0.6297(4) 0.6368(3) 0.0535(16) Uani 1 1 d . . . . .
N2 N 0.5397(4) 0.6956(3) 0.5621(3) 0.0498(15) Uani 1 1 d . . . . .
N3 N 0.6821(4) 0.3694(3) 0.5733(3) 0.0476(15) Uani 1 1 d . . . . .
N4 N 0.4526(4) 0.4309(4) 0.6071(3) 0.0619(16) Uani 1 1 d . U . . .
N5 N 0.3713(5) 0.4930(5) 0.6842(3) 0.0827(18) Uani 1 1 d D U . . .
C37 C 0.3508(8) 0.5727(7) 0.7316(5) 0.080(3) Uani 0.685(12) 1 d D U P A 1
H37 H 0.385274 0.623578 0.723834 0.096 Uiso 0.685(12) 1 calc R U P A 1
C38 C 0.3888(14) 0.5785(13) 0.7980(6) 0.093(6) Uani 0.685(12) 1 d D U P A 1
H38A H 0.366963 0.523064 0.799337 0.139 Uiso 0.685(12) 1 calc R U P A 1
H38B H 0.362574 0.616754 0.831225 0.139 Uiso 0.685(12) 1 calc R U P A 1
H38C H 0.460829 0.599491 0.804960 0.139 Uiso 0.685(12) 1 calc R U P A 1
C39 C 0.2366(8) 0.5547(9) 0.7255(8) 0.086(5) Uani 0.685(12) 1 d D U P A 1
H39A H 0.212399 0.549208 0.683366 0.129 Uiso 0.685(12) 1 calc R U P A 1
H39B H 0.220489 0.600997 0.758146 0.129 Uiso 0.685(12) 1 calc R U P A 1
H39C H 0.205459 0.502832 0.731109 0.129 Uiso 0.685(12) 1 calc R U P A 1
N6 N 0.7089(4) 0.4663(4) 0.4677(3) 0.0597(15) Uani 1 1 d . U . . .
N7 N 0.8498(5) 0.5583(4) 0.4647(3) 0.0730(16) Uani 1 1 d D U . . .
C43 C 0.9345(14) 0.6321(13) 0.4681(11) 0.090(4) Uani 0.47(4) 1 d D U P B 1
H43 H 0.908248 0.680448 0.486736 0.108 Uiso 0.47(4) 1 calc R U P B 1
C44 C 1.0173(12) 0.6515(17) 0.5151(13) 0.095(7) Uani 0.47(4) 1 d D U P B 1
H44A H 0.992506 0.642167 0.552189 0.142 Uiso 0.47(4) 1 calc R U P B 1
H44B H 1.056926 0.710052 0.528051 0.142 Uiso 0.47(4) 1 calc R U P B 1
H44C H 1.057892 0.615357 0.496488 0.142 Uiso 0.47(4) 1 calc R U P B 1
C45 C 0.9538(17) 0.6309(19) 0.4043(13) 0.084(6) Uani 0.47(4) 1 d D U P B 1
H45A H 0.998080 0.597632 0.387416 0.126 Uiso 0.47(4) 1 calc R U P B 1
H45B H 0.984508 0.688114 0.407682 0.126 Uiso 0.47(4) 1 calc R U P B 1
H45C H 0.891708 0.606211 0.375731 0.126 Uiso 0.47(4) 1 calc R U P B 1
C1 C 0.6905(5) 0.5418(4) 0.6151(3) 0.0478(18) Uani 1 1 d . . . . .
C2 C 0.7713(5) 0.5170(5) 0.6308(3) 0.0477(18) Uani 1 1 d . . . . .
C3 C 0.8582(5) 0.5907(4) 0.6618(3) 0.0529(19) Uani 1 1 d . . . . .
C4 C 0.9572(6) 0.6050(5) 0.6874(4) 0.075(2) Uani 1 1 d . . . . .
H4 H 0.978222 0.559848 0.687369 0.090 Uiso 1 1 calc R U . . .
C5 C 1.0214(6) 0.6859(6) 0.7120(4) 0.098(3) Uani 1 1 d . . . . .
H5 H 1.087328 0.695347 0.727771 0.118 Uiso 1 1 calc R U . . .
C6 C 0.9904(7) 0.7558(5) 0.7143(4) 0.096(3) Uani 1 1 d . . . . .
H6 H 1.035759 0.810447 0.731859 0.115 Uiso 1 1 calc R U . . .
C7 C 0.8922(6) 0.7437(5) 0.6905(4) 0.085(3) Uani 1 1 d . . . . .
H7 H 0.871202 0.789394 0.691612 0.102 Uiso 1 1 calc R U . . .
C8 C 0.8271(6) 0.6610(5) 0.6651(3) 0.060(2) Uani 1 1 d . . . . .
C9 C 0.6732(6) 0.6819(4) 0.6259(4) 0.065(2) Uani 1 1 d . . . . .
H9 H 0.692180 0.739495 0.652964 0.078 Uiso 1 1 calc R U . . .
C10 C 0.5955(6) 0.6508(5) 0.5777(4) 0.056(2) Uani 1 1 d . . . . .
C11 C 0.5714(6) 0.7854(5) 0.5992(4) 0.056(2) Uani 1 1 d . . . . .
C12 C 0.6486(6) 0.8412(5) 0.5827(4) 0.062(2) Uani 1 1 d . . . . .
C13 C 0.6738(6) 0.9297(5) 0.6167(4) 0.071(2) Uani 1 1 d . . . . .
H13 H 0.723677 0.965718 0.604284 0.086 Uiso 1 1 calc R U . . .
C14 C 0.6258(7) 0.9631(5) 0.6676(4) 0.077(2) Uani 1 1 d . . . . .
H14 H 0.640960 1.021851 0.689110 0.092 Uiso 1 1 calc R U . . .
C15 C 0.5554(6) 0.9100(5) 0.6869(4) 0.073(2) Uani 1 1 d . . . . .
H15 H 0.525500 0.933484 0.723138 0.087 Uiso 1 1 calc R U . . .
C16 C 0.5265(5) 0.8223(5) 0.6547(4) 0.056(2) Uani 1 1 d . . . . .
C17 C 0.4535(7) 0.7676(5) 0.6816(4) 0.078(2) Uani 1 1 d . . . . .
H17 H 0.437961 0.707820 0.651640 0.094 Uiso 1 1 calc R U . . .
C18 C 0.5022(7) 0.7785(6) 0.7477(4) 0.120(3) Uani 1 1 d . . . . .
H18A H 0.567398 0.770939 0.743465 0.181 Uiso 1 1 calc R U . . .
H18B H 0.460796 0.736786 0.761634 0.181 Uiso 1 1 calc R U . . .
H18C H 0.508749 0.834601 0.779182 0.181 Uiso 1 1 calc R U . . .
C19 C 0.3544(6) 0.7900(5) 0.6924(4) 0.094(3) Uani 1 1 d . . . . .
H19A H 0.368472 0.847390 0.723847 0.141 Uiso 1 1 calc R U . . .
H19B H 0.310105 0.751531 0.707932 0.141 Uiso 1 1 calc R U . . .
H19C H 0.323243 0.785151 0.652247 0.141 Uiso 1 1 calc R U . . .
C20 C 0.7093(6) 0.8091(5) 0.5272(4) 0.076(2) Uani 1 1 d . . . . .
H20 H 0.678918 0.747342 0.504612 0.091 Uiso 1 1 calc R U . . .
C21 C 0.8180(6) 0.8264(6) 0.5561(5) 0.113(3) Uani 1 1 d . . . . .
H21A H 0.849281 0.886691 0.578354 0.170 Uiso 1 1 calc R U . . .
H21B H 0.855242 0.803955 0.521763 0.170 Uiso 1 1 calc R U . . .
H21C H 0.816818 0.799262 0.585946 0.170 Uiso 1 1 calc R U . . .
C22 C 0.7112(6) 0.8495(5) 0.4771(4) 0.090(3) Uani 1 1 d . . . . .
H22A H 0.643719 0.840669 0.460492 0.135 Uiso 1 1 calc R U . . .
H22B H 0.745470 0.823493 0.442196 0.135 Uiso 1 1 calc R U . . .
H22C H 0.745724 0.909527 0.497532 0.135 Uiso 1 1 calc R U . . .
C23 C 0.7596(5) 0.4289(5) 0.6113(3) 0.0538(19) Uani 1 1 d . . . . .
H23 H 0.809762 0.413115 0.626598 0.065 Uiso 1 1 calc R U . . .
C24 C 0.6755(5) 0.2796(4) 0.5578(3) 0.0474(18) Uani 1 1 d . . . . .
C25 C 0.5706(5) 0.2339(4) 0.5670(4) 0.068(2) Uani 1 1 d . . . . .
H25A H 0.520811 0.241176 0.541033 0.082 Uiso 1 1 calc R U . . .
H25B H 0.560927 0.258618 0.612144 0.082 Uiso 1 1 calc R U . . .
C26 C 0.5569(5) 0.1388(5) 0.5469(4) 0.068(2) Uani 1 1 d . . . . .
H26 H 0.489495 0.110610 0.553607 0.082 Uiso 1 1 calc R U . . .
C27 C 0.5682(6) 0.1006(5) 0.4760(4) 0.078(2) Uani 1 1 d . . . . .
H27A H 0.558295 0.040002 0.462428 0.094 Uiso 1 1 calc R U . . .
H27B H 0.517959 0.107825 0.450312 0.094 Uiso 1 1 calc R U . . .
C28 C 0.6707(7) 0.1435(5) 0.4654(4) 0.075(2) Uani 1 1 d . . . . .
H28 H 0.677502 0.118714 0.419233 0.090 Uiso 1 1 calc R U . . .
C29 C 0.7497(6) 0.1316(5) 0.5040(4) 0.079(3) Uani 1 1 d . . . . .
H29A H 0.815884 0.160324 0.497292 0.095 Uiso 1 1 calc R U . . .
H29B H 0.742584 0.071394 0.489878 0.095 Uiso 1 1 calc R U . . .
C30 C 0.7377(6) 0.1682(5) 0.5757(4) 0.077(2) Uani 1 1 d . . . . .
H30 H 0.788303 0.159817 0.601030 0.092 Uiso 1 1 calc R U . . .
C31 C 0.6342(7) 0.1259(5) 0.5871(4) 0.084(3) Uani 1 1 d . . . . .
H31A H 0.627100 0.150583 0.632696 0.101 Uiso 1 1 calc R U . . .
H31B H 0.623917 0.065462 0.574699 0.101 Uiso 1 1 calc R U . . .
C32 C 0.7531(5) 0.2640(4) 0.5967(4) 0.072(2) Uani 1 1 d . . . . .
H32A H 0.747328 0.288814 0.642488 0.087 Uiso 1 1 calc R U . . .
H32B H 0.820076 0.291688 0.590224 0.087 Uiso 1 1 calc R U . . .
C33 C 0.6873(5) 0.2396(4) 0.4865(4) 0.065(2) Uani 1 1 d . . . . .
H33A H 0.753993 0.266800 0.479406 0.078 Uiso 1 1 calc R U . . .
H33B H 0.638908 0.248380 0.460454 0.078 Uiso 1 1 calc R U . . .
C34 C 0.3885(6) 0.3699(5) 0.6236(4) 0.074(2) Uani 1 1 d . U . . .
H34 H 0.379466 0.311620 0.604559 0.088 Uiso 1 1 calc R U . . .
C35 C 0.3400(6) 0.4094(6) 0.6728(4) 0.083(2) Uani 1 1 d . U . . .
H35 H 0.294269 0.383372 0.694298 0.099 Uiso 1 1 calc R U . . .
C36 C 0.4394(6) 0.5025(5) 0.6445(4) 0.073(2) Uani 1 1 d . U . . .
H36 H 0.473897 0.554937 0.643618 0.088 Uiso 1 1 calc R U . . .
C40 C 0.7557(6) 0.5457(5) 0.4788(3) 0.0650(19) Uani 1 1 d . U . . .
H40 H 0.726531 0.589094 0.494848 0.078 Uiso 1 1 calc R U . . .
C41 C 0.7787(6) 0.4247(5) 0.4426(4) 0.068(2) Uani 1 1 d . U . . .
H41 H 0.767562 0.366325 0.428379 0.082 Uiso 1 1 calc R U . . .
C42 C 0.8646(6) 0.4815(5) 0.4420(4) 0.076(2) Uani 1 1 d . U . . .
H42 H 0.923334 0.469930 0.428394 0.091 Uiso 1 1 calc R U . . .
C37A C 0.3183(15) 0.5332(11) 0.7407(8) 0.079(5) Uani 0.315(12) 1 d D U P A 2
H37A H 0.270095 0.490095 0.751736 0.095 Uiso 0.315(12) 1 calc R U P A 2
C38A C 0.2670(18) 0.5844(17) 0.7178(16) 0.072(7) Uani 0.315(12) 1 d D U P A 2
H38D H 0.246007 0.622907 0.754090 0.107 Uiso 0.315(12) 1 calc R U P A 2
H38E H 0.209531 0.546333 0.686552 0.107 Uiso 0.315(12) 1 calc R U P A 2
H38F H 0.313173 0.616271 0.698157 0.107 Uiso 0.315(12) 1 calc R U P A 2
C39A C 0.400(3) 0.594(2) 0.7979(10) 0.082(7) Uani 0.315(12) 1 d D U P A 2
H39D H 0.425996 0.561743 0.816330 0.123 Uiso 0.315(12) 1 calc R U P A 2
H39E H 0.372518 0.632002 0.830210 0.123 Uiso 0.315(12) 1 calc R U P A 2
H39F H 0.453893 0.626655 0.782794 0.123 Uiso 0.315(12) 1 calc R U P A 2
C43A C 0.9137(15) 0.6468(8) 0.4801(9) 0.078(4) Uani 0.53(4) 1 d D U P B 2
H43A H 0.869172 0.681105 0.498355 0.094 Uiso 0.53(4) 1 calc R U P B 2
C44A C 0.9925(16) 0.6762(15) 0.5323(12) 0.100(7) Uani 0.53(4) 1 d D U P B 2
H44D H 1.033485 0.639018 0.521624 0.151 Uiso 0.53(4) 1 calc R U P B 2
H44E H 0.963985 0.676397 0.571019 0.151 Uiso 0.53(4) 1 calc R U P B 2
H44F H 1.032966 0.732953 0.539388 0.151 Uiso 0.53(4) 1 calc R U P B 2
C45A C 0.9370(18) 0.6623(16) 0.4221(12) 0.091(6) Uani 0.53(4) 1 d D U P B 2
H45D H 0.984851 0.717742 0.433956 0.137 Uiso 0.53(4) 1 calc R U P B 2
H45E H 0.876805 0.659395 0.399208 0.137 Uiso 0.53(4) 1 calc R U P B 2
H45F H 0.964764 0.619832 0.394696 0.137 Uiso 0.53(4) 1 calc R U P B 2
Y2 Y 0.56590(6) 0.59623(5) 0.07803(4) 0.0645(3) Uani 1 1 d D . . . .
N13 N 0.7123(14) 0.6537(17) 0.0298(17) 0.089(4) Uani 0.284(10) 1 d D U P C 1
N14 N 0.8771(13) 0.6848(16) 0.0336(10) 0.103(4) Uani 0.284(10) 1 d D U P C 1
C79 C 0.7911(14) 0.6281(15) 0.0310(15) 0.092(4) Uani 0.284(10) 1 d D U P C 1
H79 H 0.786822 0.574556 0.030022 0.111 Uiso 0.284(10) 1 calc R U P C 1
C80 C 0.7518(15) 0.7337(19) 0.0318(18) 0.094(3) Uani 0.284(10) 1 d D U P C 1
H80 H 0.715035 0.769811 0.031599 0.113 Uiso 0.284(10) 1 calc R U P C 1
C81 C 0.8539(15) 0.7531(18) 0.0341(17) 0.100(4) Uani 0.284(10) 1 d D U P C 1
H81 H 0.898412 0.803801 0.035625 0.120 Uiso 0.284(10) 1 calc R U P C 1
C82 C 0.9834(15) 0.6734(16) 0.0361(12) 0.123(5) Uani 0.284(10) 1 d D U P C 1
H82 H 0.982712 0.614752 0.010954 0.148 Uiso 0.284(10) 1 calc R U P C 1
C83 C 1.0406(18) 0.736(2) 0.0067(17) 0.149(8) Uani 0.284(10) 1 d D U P C 1
H83C H 1.111578 0.749184 0.017105 0.223 Uiso 0.284(10) 1 d R U P C 1
H83A H 1.022738 0.788124 0.024265 0.223 Uiso 0.284(10) 1 d R U P C 1
H83B H 1.022968 0.711194 -0.039525 0.223 Uiso 0.284(10) 1 d R U P C 1
C84 C 1.027(2) 0.706(3) 0.1083(14) 0.176(11) Uani 0.284(10) 1 d D U P C 1
H84A H 1.051250 0.663658 0.114390 0.264 Uiso 0.284(10) 1 d R U P C 1
H84B H 1.081920 0.757988 0.119710 0.264 Uiso 0.284(10) 1 d R U P C 1
H84C H 0.976080 0.716738 0.135410 0.264 Uiso 0.284(10) 1 d R U P C 1
O2 O 0.5516(3) 0.4604(3) 0.0102(2) 0.0657(14) Uani 1 1 d . . . . .
N8 N 0.7263(5) 0.4807(4) 0.0920(3) 0.0646(17) Uani 1 1 d . . . . .
N9 N 0.5460(5) 0.3301(4) -0.0573(3) 0.0710(17) Uani 1 1 d D U . . .
C56 C 0.585(3) 0.258(2) -0.0770(19) 0.079(3) Uani 0.50(2) 1 d D U P D 1
C57 C 0.649(2) 0.2489(13) -0.1255(13) 0.081(3) Uani 0.50(2) 1 d D U P D 1
C58 C 0.6764(17) 0.1739(12) -0.1511(10) 0.090(4) Uani 0.50(2) 1 d D U P D 1
H58 H 0.715407 0.165493 -0.184810 0.108 Uiso 0.50(2) 1 calc R U P D 1
C59 C 0.6444(19) 0.1122(12) -0.1254(10) 0.097(4) Uani 0.50(2) 1 d D U P D 1
H59 H 0.668081 0.065371 -0.139816 0.116 Uiso 0.50(2) 1 calc R U P D 1
C60 C 0.5810(19) 0.1175(10) -0.0809(9) 0.091(4) Uani 0.50(2) 1 d D U P D 1
H60 H 0.558512 0.073724 -0.066393 0.109 Uiso 0.50(2) 1 calc R U P D 1
C61 C 0.5486(16) 0.1919(9) -0.0560(8) 0.083(3) Uani 0.50(2) 1 d D U P D 1
C62 C 0.4738(17) 0.1929(10) -0.0060(8) 0.091(4) Uani 0.50(2) 1 d D U P D 1
H62 H 0.453627 0.244337 0.003869 0.109 Uiso 0.50(2) 1 calc R U P D 1
C63 C 0.3789(18) 0.1172(14) -0.0305(10) 0.116(7) Uani 0.50(2) 1 d D U P D 1
H63A H 0.349603 0.111926 -0.071362 0.174 Uiso 0.50(2) 1 calc R U P D 1
H63B H 0.331938 0.125563 0.000271 0.174 Uiso 0.50(2) 1 calc R U P D 1
H63C H 0.395061 0.066175 -0.035991 0.174 Uiso 0.50(2) 1 calc R U P D 1
C64 C 0.525(2) 0.1994(15) 0.0586(8) 0.115(6) Uani 0.50(2) 1 d D U P D 1
H64A H 0.476615 0.197604 0.088328 0.172 Uiso 0.50(2) 1 calc R U P D 1
H64B H 0.578748 0.252081 0.077329 0.172 Uiso 0.50(2) 1 calc R U P D 1
H64C H 0.551426 0.152540 0.050009 0.172 Uiso 0.50(2) 1 calc R U P D 1
C65 C 0.6830(17) 0.3148(12) -0.1543(10) 0.085(4) Uani 0.50(2) 1 d D U P D 1
H65 H 0.634673 0.347006 -0.145945 0.102 Uiso 0.50(2) 1 calc R U P D 1
C66 C 0.683(2) 0.2773(16) -0.2277(9) 0.099(6) Uani 0.50(2) 1 d D U P D 1
H66A H 0.739996 0.257330 -0.237444 0.149 Uiso 0.50(2) 1 calc R U P D 1
H66B H 0.685896 0.320463 -0.244182 0.149 Uiso 0.50(2) 1 calc R U P D 1
H66C H 0.622464 0.230698 -0.247513 0.149 Uiso 0.50(2) 1 calc R U P D 1
C67 C 0.783(2) 0.3777(17) -0.1214(11) 0.122(8) Uani 0.50(2) 1 d D U P D 1
H67A H 0.782832 0.400041 -0.075307 0.184 Uiso 0.50(2) 1 calc R U P D 1
H67B H 0.797570 0.423495 -0.136006 0.184 Uiso 0.50(2) 1 calc R U P D 1
H67C H 0.834296 0.349873 -0.131727 0.184 Uiso 0.50(2) 1 calc R U P D 1
N10 N 0.6847(5) 0.7178(4) 0.1843(3) 0.0702(18) Uani 1 1 d . . . . .
N11 N 0.4663(5) 0.5440(5) 0.1513(3) 0.0771(18) Uani 1 1 d . U . . .
N12 N 0.3604(6) 0.4600(5) 0.1885(4) 0.092(2) Uani 1 1 d D U . . .
C88 C 0.2825(10) 0.3947(12) 0.2017(11) 0.104(4) Uani 0.60(3) 1 d D U P E 1
H88 H 0.283458 0.422127 0.248711 0.124 Uiso 0.60(3) 1 calc R U P E 1
C89 C 0.1826(8) 0.3878(13) 0.1771(12) 0.108(6) Uani 0.60(3) 1 d D U P E 1
H89A H 0.134190 0.342222 0.183657 0.162 Uiso 0.60(3) 1 calc R U P E 1
H89B H 0.179213 0.376131 0.131651 0.162 Uiso 0.60(3) 1 calc R U P E 1
H89C H 0.168471 0.440298 0.199750 0.162 Uiso 0.60(3) 1 calc R U P E 1
C90 C 0.3040(13) 0.3203(11) 0.1951(15) 0.112(6) Uani 0.60(3) 1 d D U P E 1
H90A H 0.355845 0.313385 0.167916 0.167 Uiso 0.60(3) 1 calc R U P E 1
H90B H 0.244672 0.272384 0.175928 0.167 Uiso 0.60(3) 1 calc R U P E 1
H90C H 0.326249 0.323938 0.237047 0.167 Uiso 0.60(3) 1 calc R U P E 1
C46 C 0.6954(6) 0.5532(6) 0.1161(4) 0.067(2) Uani 1 1 d . . . . .
C47 C 0.7676(6) 0.6114(5) 0.1682(4) 0.062(2) Uani 1 1 d . . . . .
C48 C 0.8459(6) 0.5762(6) 0.1780(4) 0.066(2) Uani 1 1 d . . . . .
C49 C 0.9330(6) 0.6035(6) 0.2199(4) 0.088(3) Uani 1 1 d . . . . .
H49 H 0.954798 0.658417 0.251914 0.105 Uiso 1 1 calc R U . . .
C50 C 0.9875(6) 0.5467(7) 0.2132(5) 0.105(3) Uani 1 1 d . . . . .
H50 H 1.046609 0.563986 0.240795 0.126 Uiso 1 1 calc R U . . .
C51 C 0.9536(7) 0.4627(7) 0.1646(5) 0.103(3) Uani 1 1 d . . . . .
H51 H 0.989933 0.425306 0.161724 0.123 Uiso 1 1 calc R U . . .
C52 C 0.8690(7) 0.4356(6) 0.1219(4) 0.082(3) Uani 1 1 d . . . . .
H52 H 0.848186 0.380977 0.089575 0.098 Uiso 1 1 calc R U . . .
C53 C 0.8139(6) 0.4928(6) 0.1283(4) 0.063(2) Uani 1 1 d . . . . .
C54 C 0.6771(6) 0.4067(5) 0.0366(4) 0.074(2) Uani 1 1 d . . . . .
H54 H 0.702344 0.360782 0.025432 0.089 Uiso 1 1 calc R U . . .
C55 C 0.5951(7) 0.3982(5) -0.0016(4) 0.065(2) Uani 1 1 d . . . . .
C68 C 0.7585(6) 0.6947(5) 0.2005(4) 0.069(2) Uani 1 1 d . . . . .
H68 H 0.807468 0.734464 0.234561 0.083 Uiso 1 1 calc R U . . .
C69 C 0.6893(6) 0.8076(5) 0.2213(4) 0.078(2) Uani 1 1 d D U . . .
C70 C 0.6032(8) 0.8242(6) 0.1910(5) 0.087(3) Uani 0.752(19) 1 d D U P F 1
H70A H 0.540160 0.784455 0.191849 0.105 Uiso 0.752(19) 1 calc R U P F 1
H70B H 0.610807 0.814136 0.145977 0.105 Uiso 0.752(19) 1 calc R U P F 1
C71 C 0.5995(10) 0.9153(7) 0.2264(6) 0.093(3) Uani 0.752(19) 1 d D U P F 1
H71 H 0.543170 0.923904 0.206265 0.111 Uiso 0.752(19) 1 calc R U P F 1
C72 C 0.6978(13) 0.9752(7) 0.2229(6) 0.097(3) Uani 0.752(19) 1 d D U P F 1
H72A H 0.696542 1.033476 0.243949 0.117 Uiso 0.752(19) 1 calc R U P F 1
H72B H 0.705725 0.964229 0.177841 0.117 Uiso 0.752(19) 1 calc R U P F 1
C73 C 0.7886(10) 0.9649(6) 0.2559(6) 0.092(3) Uani 0.752(19) 1 d D U P F 1
H73 H 0.851658 1.004594 0.253500 0.111 Uiso 0.752(19) 1 calc R U P F 1
C74 C 0.7754(8) 0.9783(7) 0.3260(6) 0.098(3) Uani 0.752(19) 1 d D U P F 1
H74A H 0.830118 0.967860 0.345407 0.118 Uiso 0.752(19) 1 calc R U P F 1
H74B H 0.777470 1.036827 0.350404 0.118 Uiso 0.752(19) 1 calc R U P F 1
C75 C 0.6768(10) 0.9189(6) 0.3296(5) 0.095(3) Uani 0.752(19) 1 d D U P F 1
H75 H 0.667975 0.929858 0.375001 0.115 Uiso 0.752(19) 1 calc R U P F 1
C76 C 0.5902(8) 0.9319(7) 0.2965(6) 0.098(3) Uani 0.752(19) 1 d D U P F 1
H76A H 0.527295 0.893804 0.299549 0.117 Uiso 0.752(19) 1 calc R U P F 1
H76B H 0.588891 0.989900 0.319075 0.117 Uiso 0.752(19) 1 calc R U P F 1
C77 C 0.7879(8) 0.8709(6) 0.2201(6) 0.089(3) Uani 0.752(19) 1 d D U P F 1
H77A H 0.798405 0.860567 0.175417 0.106 Uiso 0.752(19) 1 calc R U P F 1
H77B H 0.842813 0.861886 0.240459 0.106 Uiso 0.752(19) 1 calc R U P F 1
C78 C 0.6768(10) 0.8251(6) 0.2933(4) 0.088(3) Uani 0.752(19) 1 d D U P F 1
H78A H 0.731409 0.815604 0.313593 0.106 Uiso 0.752(19) 1 calc R U P F 1
H78B H 0.614228 0.786319 0.296014 0.106 Uiso 0.752(19) 1 calc R U P F 1
C85 C 0.3959(7) 0.4713(6) 0.1363(5) 0.092(2) Uani 1 1 d . U . . .
H85 H 0.372898 0.431689 0.093960 0.110 Uiso 1 1 calc R U . . .
C86 C 0.4776(7) 0.5821(6) 0.2181(4) 0.086(2) Uani 1 1 d . U . . .
H86 H 0.523007 0.634772 0.243572 0.103 Uiso 1 1 calc R U . . .
C87 C 0.4121(7) 0.5306(6) 0.2405(5) 0.093(3) Uani 1 1 d . U . . .
H87 H 0.403967 0.541624 0.283703 0.112 Uiso 1 1 calc R U . . .
N13A N 0.7039(7) 0.6560(8) 0.0262(7) 0.086(2) Uani 0.716(10) 1 d D U P C 2
N14A N 0.8654(8) 0.6883(7) 0.0168(4) 0.096(3) Uani 0.716(10) 1 d D U P C 2
C79A C 0.7851(9) 0.6329(8) 0.0229(6) 0.093(3) Uani 0.716(10) 1 d D U P C 2
H79A H 0.786093 0.581738 0.024680 0.111 Uiso 0.716(10) 1 calc R U P C 2
C80A C 0.7349(9) 0.7329(9) 0.0220(7) 0.102(3) Uani 0.716(10) 1 d D U P C 2
H80A H 0.694263 0.766667 0.023137 0.122 Uiso 0.716(10) 1 calc R U P C 2
C81A C 0.8349(9) 0.7534(9) 0.0160(7) 0.103(3) Uani 0.716(10) 1 d D U P C 2
H81A H 0.874211 0.802563 0.012029 0.124 Uiso 0.716(10) 1 calc R U P C 2
C82A C 0.9733(10) 0.6808(9) 0.0120(6) 0.123(4) Uani 0.716(10) 1 d D U P C 2
H82A H 1.001467 0.690923 -0.025066 0.148 Uiso 0.716(10) 1 calc R U P C 2
C83A C 1.0278(12) 0.7527(9) 0.0782(8) 0.178(6) Uani 0.716(10) 1 d D U P C 2
H83D H 1.032894 0.807223 0.077234 0.267 Uiso 0.716(10) 1 calc R U P C 2
H83E H 1.093795 0.749445 0.085936 0.267 Uiso 0.716(10) 1 calc R U P C 2
H83F H 0.990219 0.745875 0.112307 0.267 Uiso 0.716(10) 1 calc R U P C 2
C84A C 0.9742(9) 0.5939(9) 0.0118(7) 0.136(5) Uani 0.716(10) 1 d D U P C 2
H84D H 0.958533 0.591486 0.052727 0.204 Uiso 0.716(10) 1 calc R U P C 2
H84E H 1.039566 0.587508 0.005071 0.204 Uiso 0.716(10) 1 calc R U P C 2
H84F H 0.925180 0.548684 -0.022361 0.204 Uiso 0.716(10) 1 calc R U P C 2
C56A C 0.594(3) 0.264(2) -0.081(2) 0.078(3) Uani 0.50(2) 1 d D U P D 2
C57A C 0.658(2) 0.2644(14) -0.1288(13) 0.080(3) Uani 0.50(2) 1 d D U P D 2
C58A C 0.7049(17) 0.2004(13) -0.1513(10) 0.092(4) Uani 0.50(2) 1 d D U P D 2
H58A H 0.749807 0.201018 -0.181389 0.110 Uiso 0.50(2) 1 calc R U P D 2
C59A C 0.6831(18) 0.1359(12) -0.1280(10) 0.094(4) Uani 0.50(2) 1 d D U P D 2
H59A H 0.707385 0.089993 -0.147126 0.113 Uiso 0.50(2) 1 calc R U P D 2
C60A C 0.6285(19) 0.1370(11) -0.0791(9) 0.090(4) Uani 0.50(2) 1 d D U P D 2
H60A H 0.619828 0.095307 -0.062435 0.108 Uiso 0.50(2) 1 calc R U P D 2
C61A C 0.5837(16) 0.2041(10) -0.0532(8) 0.083(3) Uani 0.50(2) 1 d D U P D 2
C62A C 0.5213(18) 0.2021(11) 0.0026(8) 0.089(4) Uani 0.50(2) 1 d D U P D 2
H62A H 0.499708 0.253242 0.016826 0.107 Uiso 0.50(2) 1 calc R U P D 2
C63A C 0.4270(18) 0.1264(14) -0.0168(10) 0.109(6) Uani 0.50(2) 1 d D U P D 2
H63D H 0.393571 0.117824 -0.057549 0.163 Uiso 0.50(2) 1 calc R U P D 2
H63E H 0.383105 0.137020 0.015730 0.163 Uiso 0.50(2) 1 calc R U P D 2
H63F H 0.444552 0.076347 -0.021027 0.163 Uiso 0.50(2) 1 calc R U P D 2
C64A C 0.586(2) 0.2080(15) 0.0619(8) 0.112(7) Uani 0.50(2) 1 d D U P D 2
H64D H 0.597755 0.154266 0.052909 0.168 Uiso 0.50(2) 1 calc R U P D 2
H64E H 0.552074 0.222042 0.099358 0.168 Uiso 0.50(2) 1 calc R U P D 2
H64F H 0.649657 0.251504 0.070002 0.168 Uiso 0.50(2) 1 calc R U P D 2
C65A C 0.6859(16) 0.3364(12) -0.1518(10) 0.083(4) Uani 0.50(2) 1 d D U P D 2
H65A H 0.628559 0.358619 -0.147622 0.099 Uiso 0.50(2) 1 calc R U P D 2
C66A C 0.702(2) 0.3095(18) -0.2229(9) 0.106(7) Uani 0.50(2) 1 d D U P D 2
H66D H 0.762251 0.292785 -0.228621 0.159 Uiso 0.50(2) 1 calc R U P D 2
H66E H 0.709341 0.356480 -0.235658 0.159 Uiso 0.50(2) 1 calc R U P D 2
H66F H 0.645979 0.262416 -0.249274 0.159 Uiso 0.50(2) 1 calc R U P D 2
C67A C 0.774(2) 0.4090(15) -0.1097(11) 0.106(6) Uani 0.50(2) 1 d D U P D 2
H67D H 0.761652 0.426102 -0.065312 0.159 Uiso 0.50(2) 1 calc R U P D 2
H67E H 0.782955 0.456070 -0.122552 0.159 Uiso 0.50(2) 1 calc R U P D 2
H67F H 0.832986 0.391319 -0.114349 0.159 Uiso 0.50(2) 1 calc R U P D 2
C70A C 0.5815(11) 0.8075(13) 0.2074(12) 0.089(4) Uani 0.248(19) 1 d D U P F 2
H70C H 0.564256 0.789231 0.161036 0.106 Uiso 0.248(19) 1 calc R U P F 2
H70D H 0.535539 0.766957 0.221083 0.106 Uiso 0.248(19) 1 calc R U P F 2
C71A C 0.5687(17) 0.8955(16) 0.2423(14) 0.094(4) Uani 0.248(19) 1 d D U P F 2
H71A H 0.499410 0.893625 0.232794 0.113 Uiso 0.248(19) 1 calc R U P F 2
C72A C 0.640(3) 0.9572(16) 0.2198(13) 0.095(4) Uani 0.248(19) 1 d D U P F 2
H72C H 0.631692 1.013052 0.240622 0.114 Uiso 0.248(19) 1 calc R U P F 2
H72D H 0.624106 0.938756 0.173352 0.114 Uiso 0.248(19) 1 calc R U P F 2
C73A C 0.751(3) 0.9636(10) 0.2355(16) 0.095(4) Uani 0.248(19) 1 d D U P F 2
H73A H 0.796737 1.004198 0.220832 0.114 Uiso 0.248(19) 1 calc R U P F 2
C74A C 0.7767(18) 0.9886(11) 0.3078(15) 0.097(4) Uani 0.248(19) 1 d D U P F 2
H74C H 0.844467 0.988077 0.316674 0.116 Uiso 0.248(19) 1 calc R U P F 2
H74D H 0.774001 1.045946 0.331383 0.116 Uiso 0.248(19) 1 calc R U P F 2
C75A C 0.704(2) 0.9279(13) 0.3308(7) 0.095(3) Uani 0.248(19) 1 d D U P F 2
H75A H 0.719910 0.946451 0.377729 0.114 Uiso 0.248(19) 1 calc R U P F 2
C76A C 0.597(2) 0.9244(14) 0.3142(13) 0.096(4) Uani 0.248(19) 1 d D U P F 2
H76C H 0.551178 0.885488 0.329545 0.116 Uiso 0.248(19) 1 calc R U P F 2
H76D H 0.589315 0.980476 0.336363 0.116 Uiso 0.248(19) 1 calc R U P F 2
C77A C 0.760(2) 0.8722(10) 0.2003(12) 0.091(4) Uani 0.248(19) 1 d D U P F 2
H77C H 0.745161 0.854590 0.153825 0.109 Uiso 0.248(19) 1 calc R U P F 2
H77D H 0.828524 0.873469 0.209397 0.109 Uiso 0.248(19) 1 calc R U P F 2
C78A C 0.714(2) 0.8370(13) 0.2955(6) 0.091(4) Uani 0.248(19) 1 d D U P F 2
H78C H 0.781996 0.837673 0.305775 0.109 Uiso 0.248(19) 1 calc R U P F 2
H78D H 0.668460 0.797344 0.310129 0.109 Uiso 0.248(19) 1 calc R U P F 2
C88A C 0.2830(13) 0.3777(11) 0.1753(16) 0.107(5) Uani 0.40(3) 1 d D U P E 2
H88A H 0.269909 0.382110 0.219089 0.128 Uiso 0.40(3) 1 calc R U P E 2
C89A C 0.1873(10) 0.3746(16) 0.1472(18) 0.124(8) Uani 0.40(3) 1 d D U P E 2
H89D H 0.189917 0.366535 0.102560 0.186 Uiso 0.40(3) 1 calc R U P E 2
H89E H 0.173529 0.427207 0.170482 0.186 Uiso 0.40(3) 1 calc R U P E 2
H89F H 0.135100 0.328192 0.149952 0.186 Uiso 0.40(3) 1 calc R U P E 2
C90A C 0.312(2) 0.3043(9) 0.1518(19) 0.119(7) Uani 0.40(3) 1 d D U P E 2
H90D H 0.255181 0.255350 0.144356 0.178 Uiso 0.40(3) 1 calc R U P E 2
H90E H 0.362597 0.307661 0.182992 0.178 Uiso 0.40(3) 1 calc R U P E 2
H90F H 0.339173 0.299136 0.111848 0.178 Uiso 0.40(3) 1 calc R U P E 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
Y1 Y1 3.8401(13) 2_666 ?
Y1 O1 2.309(4) . ?
Y1 O1 2.254(4) 2_666 ?
Y1 N2 2.461(5) 2_666 ?
Y1 N3 2.643(5) . ?
Y1 N4 2.435(6) . ?
Y1 N6 2.458(6) . ?
Y1 C1 2.414(7) . ?
Y1 C10 2.861(8) 2_666 ?
O1 C10 1.349(8) . ?
N1 C1 1.385(7) . ?
N1 C8 1.397(8) . ?
N1 C9 1.431(8) . ?
N2 C10 1.385(8) . ?
N2 C11 1.429(8) . ?
N3 C23 1.297(7) . ?
N3 C24 1.477(7) . ?
N4 C34 1.372(8) . ?
N4 C36 1.304(8) . ?
N5 C37 1.526(10) . ?
N5 C35 1.349(9) . ?
N5 C36 1.332(8) . ?
N5 C37A 1.521(13) . ?
C37 H37 0.9800 . ?
C37 C38 1.531(10) . ?
C37 C39 1.534(9) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
N6 C40 1.303(8) . ?
N6 C41 1.388(8) . ?
N7 C43 1.480(11) . ?
N7 C40 1.336(8) . ?
N7 C42 1.346(8) . ?
N7 C43A 1.482(11) . ?
C43 H43 0.9800 . ?
C43 C44 1.431(13) . ?
C43 C45 1.453(13) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C1 C2 1.407(8) . ?
C2 C3 1.444(9) . ?
C2 C23 1.421(9) . ?
C3 C4 1.409(9) . ?
C3 C8 1.413(8) . ?
C4 H4 0.9300 . ?
C4 C5 1.360(10) . ?
C5 H5 0.9300 . ?
C5 C6 1.411(10) . ?
C6 H6 0.9300 . ?
C6 C7 1.397(10) . ?
C7 H7 0.9300 . ?
C7 C8 1.388(9) . ?
C9 H9 0.9300 . ?
C9 C10 1.358(9) . ?
C11 C12 1.405(9) . ?
C11 C16 1.420(9) . ?
C12 C13 1.402(9) . ?
C12 C20 1.539(10) . ?
C13 H13 0.9300 . ?
C13 C14 1.360(10) . ?
C14 H14 0.9300 . ?
C14 C15 1.359(9) . ?
C15 H15 0.9300 . ?
C15 C16 1.383(9) . ?
C16 C17 1.502(9) . ?
C17 H17 0.9800 . ?
C17 C18 1.546(10) . ?
C17 C19 1.546(10) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20 0.9800 . ?
C20 C21 1.547(10) . ?
C20 C22 1.541(9) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23 0.9300 . ?
C24 C25 1.525(8) . ?
C24 C32 1.531(8) . ?
C24 C33 1.523(8) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C26 1.531(8) . ?
C26 H26 0.9800 . ?
C26 C27 1.509(9) . ?
C26 C31 1.518(9) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C28 1.494(9) . ?
C28 H28 0.9800 . ?
C28 C29 1.504(9) . ?
C28 C33 1.538(9) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.523(10) . ?
C30 H30 0.9800 . ?
C30 C31 1.510(10) . ?
C30 C32 1.536(9) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 H34 0.9300 . ?
C34 C35 1.372(9) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C40 H40 0.9300 . ?
C41 H41 0.9300 . ?
C41 C42 1.341(9) . ?
C42 H42 0.9300 . ?
C37A H37A 0.9800 . ?
C37A C38A 1.523(14) . ?
C37A C39A 1.538(14) . ?
C38A H38D 0.9600 . ?
C38A H38E 0.9600 . ?
C38A H38F 0.9600 . ?
C39A H39D 0.9600 . ?
C39A H39E 0.9600 . ?
C39A H39F 0.9600 . ?
C43A H43A 0.9800 . ?
C43A C44A 1.432(12) . ?
C43A C45A 1.451(13) . ?
C44A H44D 0.9600 . ?
C44A H44E 0.9600 . ?
C44A H44F 0.9600 . ?
C45A H45D 0.9600 . ?
C45A H45E 0.9600 . ?
C45A H45F 0.9600 . ?
Y2 Y2 3.8349(16) 2_665 ?
Y2 N13 2.476(9) . ?
Y2 O2 2.267(5) 2_665 ?
Y2 O2 2.272(5) . ?
Y2 N9 2.445(5) 2_665 ?
Y2 N10 2.674(6) . ?
Y2 N11 2.448(7) . ?
Y2 C46 2.415(8) . ?
Y2 C55 2.861(9) 2_665 ?
Y2 N13A 2.461(7) . ?
N13 C79 1.309(12) . ?
N13 C80 1.357(12) . ?
N14 C79 1.321(12) . ?
N14 C81 1.338(13) . ?
N14 C82 1.560(15) . ?
C79 H79 0.9300 . ?
C80 H80 0.9300 . ?
C80 C81 1.369(13) . ?
C81 H81 0.9300 . ?
C82 H82 0.9800 . ?
C82 C83 1.548(9) . ?
C82 C84 1.553(9) . ?
C83 H83C 0.9600 . ?
C83 H83A 0.9601 . ?
C83 H83B 0.9600 . ?
C84 H84A 0.9600 . ?
C84 H84B 0.9601 . ?
C84 H84C 0.9599 . ?
O2 C55 1.351(8) . ?
N8 C46 1.392(8) . ?
N8 C53 1.382(8) . ?
N8 C54 1.414(9) . ?
N9 C56 1.455(10) . ?
N9 C55 1.372(9) . ?
N9 C56A 1.452(10) . ?
C56 C57 1.411(11) . ?
C56 C61 1.394(13) . ?
C57 C58 1.404(12) . ?
C57 C65 1.511(12) . ?
C58 H58 0.9300 . ?
C58 C59 1.393(14) . ?
C59 H59 0.9300 . ?
C59 C60 1.340(14) . ?
C60 H60 0.9300 . ?
C60 C61 1.436(12) . ?
C61 C62 1.545(13) . ?
C62 H62 0.9800 . ?
C62 C63 1.518(15) . ?
C62 C64 1.559(15) . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C65 H65 0.9800 . ?
C65 C66 1.528(12) . ?
C65 C67 1.499(12) . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?
N10 C68 1.306(8) . ?
N10 C69 1.482(9) . ?
N11 C85 1.308(10) . ?
N11 C86 1.380(9) . ?
N12 C88 1.477(12) . ?
N12 C85 1.342(10) . ?
N12 C87 1.354(10) . ?
N12 C88A 1.477(13) . ?
C88 H88 0.9800 . ?
C88 C89 1.452(13) . ?
C88 C90 1.393(14) . ?
C89 H89A 0.9600 . ?
C89 H89B 0.9600 . ?
C89 H89C 0.9600 . ?
C90 H90A 0.9600 . ?
C90 H90B 0.9600 . ?
C90 H90C 0.9600 . ?
C46 C47 1.392(9) . ?
C47 C48 1.457(10) . ?
C47 C68 1.429(9) . ?
C48 C49 1.380(10) . ?
C48 C53 1.421(10) . ?
C49 H49 0.9300 . ?
C49 C50 1.395(10) . ?
C50 H50 0.9300 . ?
C50 C51 1.420(12) . ?
C51 H51 0.9300 . ?
C51 C52 1.362(10) . ?
C52 H52 0.9300 . ?
C52 C53 1.408(10) . ?
C54 H54 0.9300 . ?
C54 C55 1.361(10) . ?
C68 H68 0.9300 . ?
C69 C70 1.527(10) . ?
C69 C77 1.525(10) . ?
C69 C78 1.552(10) . ?
C69 C70A 1.537(12) . ?
C69 C77A 1.518(12) . ?
C69 C78A 1.550(12) . ?
C70 H70A 0.9700 . ?
C70 H70B 0.9700 . ?
C70 C71 1.530(11) . ?
C71 H71 0.9800 . ?
C71 C72 1.510(13) . ?
C71 C76 1.504(13) . ?
C72 H72A 0.9700 . ?
C72 H72B 0.9700 . ?
C72 C73 1.551(14) . ?
C73 H73 0.9800 . ?
C73 C74 1.524(12) . ?
C73 C77 1.558(11) . ?
C74 H74A 0.9700 . ?
C74 H74B 0.9700 . ?
C74 C75 1.509(12) . ?
C75 H75 0.9800 . ?
C75 C76 1.527(11) . ?
C75 C78 1.558(10) . ?
C76 H76A 0.9700 . ?
C76 H76B 0.9700 . ?
C77 H77A 0.9700 . ?
C77 H77B 0.9700 . ?
C78 H78A 0.9700 . ?
C78 H78B 0.9700 . ?
C85 H85 0.9300 . ?
C86 H86 0.9300 . ?
C86 C87 1.348(10) . ?
C87 H87 0.9300 . ?
N13A C79A 1.306(10) . ?
N13A C80A 1.354(10) . ?
N14A C79A 1.318(10) . ?
N14A C81A 1.348(11) . ?
N14A C82A 1.555(13) . ?
C79A H79A 0.9300 . ?
C80A H80A 0.9300 . ?
C80A C81A 1.368(11) . ?
C81A H81A 0.9300 . ?
C82A H82A 0.9800 . ?
C82A C83A 1.559(11) . ?
C82A C84A 1.548(11) . ?
C83A H83D 0.9600 . ?
C83A H83E 0.9600 . ?
C83A H83F 0.9600 . ?
C84A H84D 0.9600 . ?
C84A H84E 0.9600 . ?
C84A H84F 0.9600 . ?
C56A C57A 1.411(11) . ?
C56A C61A 1.395(13) . ?
C57A C58A 1.405(12) . ?
C57A C65A 1.511(12) . ?
C58A H58A 0.9300 . ?
C58A C59A 1.392(14) . ?
C59A H59A 0.9300 . ?
C59A C60A 1.342(14) . ?
C60A H60A 0.9300 . ?
C60A C61A 1.436(12) . ?
C61A C62A 1.542(13) . ?
C62A H62A 0.9800 . ?
C62A C63A 1.515(15) . ?
C62A C64A 1.557(15) . ?
C63A H63D 0.9600 . ?
C63A H63E 0.9600 . ?
C63A H63F 0.9600 . ?
C64A H64D 0.9600 . ?
C64A H64E 0.9600 . ?
C64A H64F 0.9600 . ?
C65A H65A 0.9800 . ?
C65A C66A 1.528(12) . ?
C65A C67A 1.496(12) . ?
C66A H66D 0.9600 . ?
C66A H66E 0.9600 . ?
C66A H66F 0.9600 . ?
C67A H67D 0.9600 . ?
C67A H67E 0.9600 . ?
C67A H67F 0.9600 . ?
C70A H70C 0.9700 . ?
C70A H70D 0.9700 . ?
C70A C71A 1.528(13) . ?
C71A H71A 0.9800 . ?
C71A C72A 1.508(15) . ?
C71A C76A 1.507(15) . ?
C72A H72C 0.9700 . ?
C72A H72D 0.9700 . ?
C72A C73A 1.553(16) . ?
C73A H73A 0.9800 . ?
C73A C74A 1.521(14) . ?
C73A C77A 1.560(13) . ?
C74A H74C 0.9700 . ?
C74A H74D 0.9700 . ?
C74A C75A 1.509(14) . ?
C75A H75A 0.9800 . ?
C75A C76A 1.526(13) . ?
C75A C78A 1.559(12) . ?
C76A H76C 0.9700 . ?
C76A H76D 0.9700 . ?
C77A H77C 0.9700 . ?
C77A H77D 0.9700 . ?
C78A H78C 0.9700 . ?
C78A H78D 0.9700 . ?
C88A H88A 0.9800 . ?
C88A C89A 1.453(14) . ?
C88A C90A 1.393(15) . ?
C89A H89D 0.9600 . ?
C89A H89E 0.9600 . ?
C89A H89F 0.9600 . ?
C90A H90D 0.9600 . ?
C90A H90E 0.9600 . ?
C90A H90F 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Y1 Y1 33.14(11) 2_666 2_666 ?
O1 Y1 Y1 32.26(10) . 2_666 ?
O1 Y1 O1 65.39(18) 2_666 . ?
O1 Y1 N2 121.15(17) . 2_666 ?
O1 Y1 N2 56.37(16) 2_666 2_666 ?
O1 Y1 N3 138.07(17) . . ?
O1 Y1 N3 156.42(17) 2_666 . ?
O1 Y1 N4 88.80(17) 2_666 . ?
O1 Y1 N4 90.35(17) . . ?
O1 Y1 N6 100.45(16) 2_666 . ?
O1 Y1 N6 84.18(17) . . ?
O1 Y1 C1 70.92(19) . . ?
O1 Y1 C1 136.03(19) 2_666 . ?
O1 Y1 C10 27.44(16) 2_666 2_666 ?
O1 Y1 C10 92.6(2) . 2_666 ?
N2 Y1 Y1 89.19(13) 2_666 2_666 ?
N2 Y1 N3 100.10(18) 2_666 . ?
N2 Y1 C10 28.94(17) 2_666 2_666 ?
N3 Y1 Y1 170.17(13) . 2_666 ?
N3 Y1 C10 129.0(2) . 2_666 ?
N4 Y1 Y1 89.50(13) . 2_666 ?
N4 Y1 N2 96.00(19) . 2_666 ?
N4 Y1 N3 92.68(17) . . ?
N4 Y1 N6 166.1(2) . . ?
N4 Y1 C10 92.18(19) . 2_666 ?
N6 Y1 Y1 92.61(13) . 2_666 ?
N6 Y1 N2 97.79(18) . 2_666 ?
N6 Y1 N3 83.02(17) . . ?
N6 Y1 C10 100.84(19) . 2_666 ?
C1 Y1 Y1 103.06(16) . 2_666 ?
C1 Y1 N2 167.5(2) . 2_666 ?
C1 Y1 N3 67.5(2) . . ?
C1 Y1 N4 86.6(2) . . ?
C1 Y1 N6 79.5(2) . . ?
C1 Y1 C10 163.5(2) . 2_666 ?
C10 Y1 Y1 60.42(15) 2_666 2_666 ?
Y1 O1 Y1 114.61(18) 2_666 . ?
C10 O1 Y1 142.4(4) . . ?
C10 O1 Y1 102.2(4) . 2_666 ?
C1 N1 C8 111.7(5) . . ?
C1 N1 C9 124.6(6) . . ?
C8 N1 C9 123.4(6) . . ?
C10 N2 Y1 91.7(4) . 2_666 ?
C10 N2 C11 115.7(6) . . ?
C11 N2 Y1 152.5(4) . 2_666 ?
C23 N3 Y1 110.9(4) . . ?
C23 N3 C24 118.7(6) . . ?
C24 N3 Y1 130.1(4) . . ?
C34 N4 Y1 137.0(5) . . ?
C36 N4 Y1 117.7(5) . . ?
C36 N4 C34 105.1(7) . . ?
C35 N5 C37 135.4(8) . . ?
C35 N5 C37A 104.2(9) . . ?
C36 N5 C37 118.2(8) . . ?
C36 N5 C35 106.3(7) . . ?
C36 N5 C37A 149.1(10) . . ?
N5 C37 H37 112.1 . . ?
N5 C37 C38 103.5(10) . . ?
N5 C37 C39 107.2(10) . . ?
C38 C37 H37 112.1 . . ?
C38 C37 C39 109.4(10) . . ?
C39 C37 H37 112.1 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C40 N6 Y1 118.6(5) . . ?
C40 N6 C41 103.6(6) . . ?
C41 N6 Y1 132.8(5) . . ?
C40 N7 C43 136.3(13) . . ?
C40 N7 C42 106.5(7) . . ?
C40 N7 C43A 118.4(11) . . ?
C42 N7 C43 117.2(13) . . ?
C42 N7 C43A 134.9(11) . . ?
N7 C43 H43 103.4 . . ?
C44 C43 N7 112.8(10) . . ?
C44 C43 H43 103.4 . . ?
C44 C43 C45 119.1(12) . . ?
C45 C43 N7 112.4(10) . . ?
C45 C43 H43 103.4 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
N1 C1 Y1 132.8(5) . . ?
N1 C1 C2 105.1(6) . . ?
C2 C1 Y1 115.7(5) . . ?
C1 C2 C3 110.4(6) . . ?
C1 C2 C23 119.0(7) . . ?
C23 C2 C3 130.4(6) . . ?
C4 C3 C2 135.7(7) . . ?
C4 C3 C8 119.2(7) . . ?
C8 C3 C2 105.1(6) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 C3 119.0(7) . . ?
C5 C4 H4 120.5 . . ?
C4 C5 H5 119.2 . . ?
C4 C5 C6 121.5(8) . . ?
C6 C5 H5 119.2 . . ?
C5 C6 H6 119.6 . . ?
C7 C6 C5 120.7(7) . . ?
C7 C6 H6 119.6 . . ?
C6 C7 H7 121.3 . . ?
C8 C7 C6 117.5(7) . . ?
C8 C7 H7 121.3 . . ?
N1 C8 C3 107.7(6) . . ?
C7 C8 N1 130.2(7) . . ?
C7 C8 C3 122.0(7) . . ?
N1 C9 H9 118.7 . . ?
C10 C9 N1 122.6(6) . . ?
C10 C9 H9 118.7 . . ?
O1 C10 Y1 50.4(3) . 2_666 ?
O1 C10 N2 109.7(6) . . ?
O1 C10 C9 122.9(7) . . ?
N2 C10 Y1 59.3(4) . 2_666 ?
C9 C10 Y1 173.2(5) . 2_666 ?
C9 C10 N2 127.4(7) . . ?
C12 C11 N2 121.5(7) . . ?
C12 C11 C16 117.0(7) . . ?
C16 C11 N2 121.4(7) . . ?
C11 C12 C20 122.4(7) . . ?
C13 C12 C11 120.9(7) . . ?
C13 C12 C20 116.7(8) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 C12 120.4(8) . . ?
C14 C13 H13 119.8 . . ?
C13 C14 H14 120.3 . . ?
C15 C14 C13 119.4(8) . . ?
C15 C14 H14 120.3 . . ?
C14 C15 H15 118.7 . . ?
C14 C15 C16 122.6(8) . . ?
C16 C15 H15 118.7 . . ?
C11 C16 C17 121.1(7) . . ?
C15 C16 C11 119.4(8) . . ?
C15 C16 C17 119.4(7) . . ?
C16 C17 H17 108.8 . . ?
C16 C17 C18 109.2(7) . . ?
C16 C17 C19 113.5(6) . . ?
C18 C17 H17 108.8 . . ?
C19 C17 H17 108.8 . . ?
C19 C17 C18 107.6(7) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C12 C20 H20 108.1 . . ?
C12 C20 C21 109.2(7) . . ?
C12 C20 C22 113.8(6) . . ?
C21 C20 H20 108.1 . . ?
C22 C20 H20 108.1 . . ?
C22 C20 C21 109.5(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 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N3 C23 C2 122.9(6) . . ?
N3 C23 H23 118.5 . . ?
C2 C23 H23 118.5 . . ?
N3 C24 C25 108.0(5) . . ?
N3 C24 C32 116.5(6) . . ?
N3 C24 C33 107.6(5) . . ?
C25 C24 C32 108.9(5) . . ?
C33 C24 C25 107.9(6) . . ?
C33 C24 C32 107.6(6) . . ?
C24 C25 H25A 109.6 . . ?
C24 C25 H25B 109.6 . . ?
C24 C25 C26 110.3(5) . . ?
H25A C25 H25B 108.1 . . ?
C26 C25 H25A 109.6 . . ?
C26 C25 H25B 109.6 . . ?
C25 C26 H26 109.2 . . ?
C27 C26 C25 109.0(6) . . ?
C27 C26 H26 109.2 . . ?
C27 C26 C31 109.8(6) . . ?
C31 C26 C25 110.5(7) . . ?
C31 C26 H26 109.2 . . ?
C26 C27 H27A 109.8 . . ?
C26 C27 H27B 109.8 . . ?
H27A C27 H27B 108.2 . . ?
C28 C27 C26 109.5(6) . . ?
C28 C27 H27A 109.8 . . ?
C28 C27 H27B 109.8 . . ?
C27 C28 H28 109.2 . . ?
C27 C28 C29 110.5(6) . . ?
C27 C28 C33 110.3(6) . . ?
C29 C28 H28 109.2 . . ?
C29 C28 C33 108.6(7) . . ?
C33 C28 H28 109.2 . . ?
C28 C29 H29A 109.8 . . ?
C28 C29 H29B 109.8 . . ?
C28 C29 C30 109.2(6) . . ?
H29A C29 H29B 108.3 . . ?
C30 C29 H29A 109.8 . . ?
C30 C29 H29B 109.8 . . ?
C29 C30 H30 109.6 . . ?
C29 C30 C32 108.2(6) . . ?
C31 C30 C29 110.8(7) . . ?
C31 C30 H30 109.6 . . ?
C31 C30 C32 109.1(7) . . ?
C32 C30 H30 109.6 . . ?
C26 C31 H31A 109.9 . . ?
C26 C31 H31B 109.9 . . ?
C30 C31 C26 108.8(6) . . ?
C30 C31 H31A 109.9 . . ?
C30 C31 H31B 109.9 . . ?
H31A C31 H31B 108.3 . . ?
C24 C32 C30 111.0(6) . . ?
C24 C32 H32A 109.4 . . ?
C24 C32 H32B 109.4 . . ?
C30 C32 H32A 109.4 . . ?
C30 C32 H32B 109.4 . . ?
H32A C32 H32B 108.0 . . ?
C24 C33 C28 110.3(6) . . ?
C24 C33 H33A 109.6 . . ?
C24 C33 H33B 109.6 . . ?
C28 C33 H33A 109.6 . . ?
C28 C33 H33B 109.6 . . ?
H33A C33 H33B 108.1 . . ?
N4 C34 H34 125.8 . . ?
N4 C34 C35 108.4(7) . . ?
C35 C34 H34 125.8 . . ?
N5 C35 C34 106.9(7) . . ?
N5 C35 H35 126.5 . . ?
C34 C35 H35 126.5 . . ?
N4 C36 N5 113.1(8) . . ?
N4 C36 H36 123.4 . . ?
N5 C36 H36 123.4 . . ?
N6 C40 N7 113.1(7) . . ?
N6 C40 H40 123.4 . . ?
N7 C40 H40 123.4 . . ?
N6 C41 H41 125.1 . . ?
C42 C41 N6 109.8(7) . . ?
C42 C41 H41 125.1 . . ?
N7 C42 H42 126.5 . . ?
C41 C42 N7 106.9(7) . . ?
C41 C42 H42 126.5 . . ?
N5 C37A H37A 111.9 . . ?
N5 C37A C38A 104.4(12) . . ?
N5 C37A C39A 106.9(13) . . ?
C38A C37A H37A 111.9 . . ?
C38A C37A C39A 109.5(13) . . ?
C39A C37A H37A 111.9 . . ?
C37A C38A H38D 109.5 . . ?
C37A C38A H38E 109.5 . . ?
C37A C38A H38F 109.5 . . ?
H38D C38A H38E 109.5 . . ?
H38D C38A H38F 109.5 . . ?
H38E C38A H38F 109.5 . . ?
C37A C39A H39D 109.5 . . ?
C37A C39A H39E 109.5 . . ?
C37A C39A H39F 109.5 . . ?
H39D C39A H39E 109.5 . . ?
H39D C39A H39F 109.5 . . ?
H39E C39A H39F 109.5 . . ?
N7 C43A H43A 103.6 . . ?
C44A C43A N7 112.7(10) . . ?
C44A C43A H43A 103.6 . . ?
C44A C43A C45A 119.0(10) . . ?
C45A C43A N7 112.1(10) . . ?
C45A C43A H43A 103.6 . . ?
C43A C44A H44D 109.5 . . ?
C43A C44A H44E 109.5 . . ?
C43A C44A H44F 109.5 . . ?
H44D C44A H44E 109.5 . . ?
H44D C44A H44F 109.5 . . ?
H44E C44A H44F 109.5 . . ?
C43A C45A H45D 109.5 . . ?
C43A C45A H45E 109.5 . . ?
C43A C45A H45F 109.5 . . ?
H45D C45A H45E 109.5 . . ?
H45D C45A H45F 109.5 . . ?
H45E C45A H45F 109.5 . . ?
N13 Y2 Y2 95.9(8) . 2_665 ?
N13 Y2 N10 79.2(9) . . ?
N13 Y2 C55 101.1(7) . 2_665 ?
O2 Y2 Y2 32.38(11) 2_665 2_665 ?
O2 Y2 Y2 32.30(11) . 2_665 ?
O2 Y2 N13 98.5(8) 2_665 . ?
O2 Y2 N13 91.5(7) . . ?
O2 Y2 O2 64.69(18) 2_665 . ?
O2 Y2 N9 56.13(19) 2_665 2_665 ?
O2 Y2 N9 120.7(2) . 2_665 ?
O2 Y2 N10 156.92(18) 2_665 . ?
O2 Y2 N10 137.92(18) . . ?
O2 Y2 N11 99.6(2) 2_665 . ?
O2 Y2 N11 90.4(2) . . ?
O2 Y2 C46 135.9(2) 2_665 . ?
O2 Y2 C46 71.4(2) . . ?
O2 Y2 C55 92.1(2) . 2_665 ?
O2 Y2 C55 27.55(17) 2_665 2_665 ?
O2 Y2 N13A 92.3(3) . . ?
O2 Y2 N13A 95.5(4) 2_665 . ?
N9 Y2 Y2 88.47(16) 2_665 2_665 ?
N9 Y2 N13 99.2(6) 2_665 . ?
N9 Y2 N10 101.3(2) 2_665 . ?
N9 Y2 N11 96.1(2) 2_665 . ?
N9 Y2 C55 28.61(18) 2_665 2_665 ?
N9 Y2 N13A 95.7(3) 2_665 . ?
N10 Y2 Y2 169.60(14) . 2_665 ?
N10 Y2 C55 129.9(2) . 2_665 ?
N11 Y2 Y2 95.89(18) . 2_665 ?
N11 Y2 N13 160.9(8) . . ?
N11 Y2 N10 86.7(2) . . ?
N11 Y2 C55 97.9(2) . 2_665 ?
N11 Y2 N13A 164.4(4) . . ?
C46 Y2 Y2 103.6(2) . 2_665 ?
C46 Y2 N13 77.5(6) . . ?
C46 Y2 N9 167.7(3) . 2_665 ?
C46 Y2 N10 66.5(2) . . ?
C46 Y2 N11 85.1(2) . . ?
C46 Y2 C55 163.4(3) . 2_665 ?
C46 Y2 N13A 81.2(3) . . ?
C55 Y2 Y2 59.86(16) 2_665 2_665 ?
N13A Y2 N10 81.0(4) . . ?
N13A Y2 C55 97.4(3) . 2_665 ?
C79 N13 Y2 118.3(8) . . ?
C79 N13 C80 103.4(10) . . ?
C80 N13 Y2 129.4(10) . . ?
C79 N14 C81 105.9(11) . . ?
C79 N14 C82 126.4(12) . . ?
C81 N14 C82 127.7(12) . . ?
N13 C79 N14 114.4(11) . . ?
N13 C79 H79 122.8 . . ?
N14 C79 H79 122.8 . . ?
N13 C80 H80 125.1 . . ?
N13 C80 C81 109.7(11) . . ?
C81 C80 H80 125.1 . . ?
N14 C81 C80 106.7(11) . . ?
N14 C81 H81 126.7 . . ?
C80 C81 H81 126.7 . . ?
N14 C82 H82 112.7 . . ?
C83 C82 N14 100.6(12) . . ?
C83 C82 H82 112.7 . . ?
C83 C82 C84 109.3(13) . . ?
C84 C82 N14 108.2(12) . . ?
C84 C82 H82 112.7 . . ?
C82 C83 H83C 109.5 . . ?
C82 C83 H83A 109.5 . . ?
C82 C83 H83B 109.4 . . ?
H83C C83 H83A 109.5 . . ?
H83C C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C82 C84 H84A 108.9 . . ?
C82 C84 H84B 109.8 . . ?
C82 C84 H84C 109.7 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
Y2 O2 Y2 115.31(18) 2_665 . ?
C55 O2 Y2 101.5(5) . 2_665 ?
C55 O2 Y2 142.8(5) . . ?
C46 N8 C54 124.7(7) . . ?
C53 N8 C46 110.3(7) . . ?
C53 N8 C54 125.0(7) . . ?
C56 N9 Y2 151(2) . 2_665 ?
C55 N9 Y2 92.8(4) . 2_665 ?
C55 N9 C56 116(2) . . ?
C55 N9 C56A 115(2) . . ?
C57 C56 N9 118.7(9) . . ?
C61 C56 N9 120.9(10) . . ?
C61 C56 C57 119.7(10) . . ?
C56 C57 C65 121.8(9) . . ?
C58 C57 C56 119.3(11) . . ?
C58 C57 C65 118.8(10) . . ?
C57 C58 H58 120.4 . . ?
C59 C58 C57 119.2(11) . . ?
C59 C58 H58 120.4 . . ?
C58 C59 H59 118.5 . . ?
C60 C59 C58 122.9(11) . . ?
C60 C59 H59 118.5 . . ?
C59 C60 H60 120.7 . . ?
C59 C60 C61 118.7(12) . . ?
C61 C60 H60 120.7 . . ?
C56 C61 C60 120.0(10) . . ?
C56 C61 C62 124.0(9) . . ?
C60 C61 C62 116.0(10) . . ?
C61 C62 H62 107.3 . . ?
C61 C62 C64 110.9(12) . . ?
C63 C62 C61 113.7(11) . . ?
C63 C62 H62 107.3 . . ?
C63 C62 C64 110.0(11) . . ?
C64 C62 H62 107.3 . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C57 C65 H65 106.6 . . ?
C57 C65 C66 114.1(10) . . ?
C66 C65 H65 106.6 . . ?
C67 C65 C57 111.9(10) . . ?
C67 C65 H65 106.6 . . ?
C67 C65 C66 110.4(10) . . ?
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 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C68 N10 Y2 111.8(5) . . ?
C68 N10 C69 115.9(7) . . ?
C69 N10 Y2 131.7(5) . . ?
C85 N11 Y2 127.6(7) . . ?
C85 N11 C86 104.8(8) . . ?
C86 N11 Y2 127.4(6) . . ?
C85 N12 C88 137.1(13) . . ?
C85 N12 C87 106.1(9) . . ?
C85 N12 C88A 115.5(16) . . ?
C87 N12 C88 116.8(12) . . ?
C87 N12 C88A 138.3(15) . . ?
N12 C88 H88 102.2 . . ?
C89 C88 N12 111.4(10) . . ?
C89 C88 H88 102.2 . . ?
C90 C88 N12 117.1(11) . . ?
C90 C88 H88 102.2 . . ?
C90 C88 C89 118.4(12) . . ?
C88 C89 H89A 109.5 . . ?
C88 C89 H89B 109.5 . . ?
C88 C89 H89C 109.5 . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C88 C90 H90A 109.5 . . ?
C88 C90 H90B 109.5 . . ?
C88 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
N8 C46 Y2 133.7(6) . . ?
N8 C46 C47 105.4(7) . . ?
C47 C46 Y2 120.3(6) . . ?
C46 C47 C48 111.6(7) . . ?
C46 C47 C68 117.9(8) . . ?
C68 C47 C48 130.3(9) . . ?
C49 C48 C47 136.9(9) . . ?
C49 C48 C53 120.7(7) . . ?
C53 C48 C47 102.4(7) . . ?
C48 C49 H49 120.8 . . ?
C48 C49 C50 118.4(8) . . ?
C50 C49 H49 120.8 . . ?
C49 C50 H50 119.7 . . ?
C49 C50 C51 120.6(9) . . ?
C51 C50 H50 119.7 . . ?
C50 C51 H51 119.2 . . ?
C52 C51 C50 121.5(9) . . ?
C52 C51 H51 119.2 . . ?
C51 C52 H52 121.0 . . ?
C51 C52 C53 118.1(9) . . ?
C53 C52 H52 121.0 . . ?
N8 C53 C48 110.2(7) . . ?
N8 C53 C52 129.2(9) . . ?
C52 C53 C48 120.7(8) . . ?
N8 C54 H54 117.9 . . ?
C55 C54 N8 124.2(7) . . ?
C55 C54 H54 117.9 . . ?
O2 C55 Y2 50.9(4) . 2_665 ?
O2 C55 N9 109.4(7) . . ?
O2 C55 C54 123.0(7) . . ?
N9 C55 Y2 58.6(4) . 2_665 ?
C54 C55 Y2 172.5(6) . 2_665 ?
C54 C55 N9 127.6(7) . . ?
N10 C68 C47 123.1(8) . . ?
N10 C68 H68 118.4 . . ?
C47 C68 H68 118.4 . . ?
N10 C69 C70 107.9(7) . . ?
N10 C69 C77 112.8(7) . . ?
N10 C69 C78 111.4(7) . . ?
N10 C69 C70A 103.2(9) . . ?
N10 C69 C77A 115.2(9) . . ?
N10 C69 C78A 113.3(9) . . ?
C70 C69 C78 108.5(7) . . ?
C77 C69 C70 108.7(8) . . ?
C77 C69 C78 107.4(8) . . ?
C70A C69 C78A 107.8(9) . . ?
C77A C69 C70A 108.4(10) . . ?
C77A C69 C78A 108.4(10) . . ?
C69 C70 H70A 109.1 . . ?
C69 C70 H70B 109.1 . . ?
C69 C70 C71 112.3(8) . . ?
H70A C70 H70B 107.9 . . ?
C71 C70 H70A 109.1 . . ?
C71 C70 H70B 109.1 . . ?
C70 C71 H71 110.5 . . ?
C72 C71 C70 107.6(9) . . ?
C72 C71 H71 110.5 . . ?
C76 C71 C70 109.3(10) . . ?
C76 C71 H71 110.5 . . ?
C76 C71 C72 108.3(9) . . ?
C71 C72 H72A 109.2 . . ?
C71 C72 H72B 109.2 . . ?
C71 C72 C73 112.0(9) . . ?
H72A C72 H72B 107.9 . . ?
C73 C72 H72A 109.2 . . ?
C73 C72 H72B 109.2 . . ?
C72 C73 H73 110.8 . . ?
C72 C73 C77 107.2(9) . . ?
C74 C73 C72 110.0(9) . . ?
C74 C73 H73 110.8 . . ?
C74 C73 C77 106.9(9) . . ?
C77 C73 H73 110.8 . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74A C74 H74B 108.1 . . ?
C75 C74 C73 110.7(8) . . ?
C75 C74 H74A 109.5 . . ?
C75 C74 H74B 109.5 . . ?
C74 C75 H75 109.8 . . ?
C74 C75 C76 110.1(9) . . ?
C74 C75 C78 108.9(8) . . ?
C76 C75 H75 109.8 . . ?
C76 C75 C78 108.5(8) . . ?
C78 C75 H75 109.8 . . ?
C71 C76 C75 112.1(8) . . ?
C71 C76 H76A 109.2 . . ?
C71 C76 H76B 109.2 . . ?
C75 C76 H76A 109.2 . . ?
C75 C76 H76B 109.2 . . ?
H76A C76 H76B 107.9 . . ?
C69 C77 C73 111.9(7) . . ?
C69 C77 H77A 109.2 . . ?
C69 C77 H77B 109.2 . . ?
C73 C77 H77A 109.2 . . ?
C73 C77 H77B 109.2 . . ?
H77A C77 H77B 107.9 . . ?
C69 C78 C75 109.7(7) . . ?
C69 C78 H78A 109.7 . . ?
C69 C78 H78B 109.7 . . ?
C75 C78 H78A 109.7 . . ?
C75 C78 H78B 109.7 . . ?
H78A C78 H78B 108.2 . . ?
N11 C85 N12 112.6(9) . . ?
N11 C85 H85 123.7 . . ?
N12 C85 H85 123.7 . . ?
N11 C86 H86 125.5 . . ?
C87 C86 N11 109.1(9) . . ?
C87 C86 H86 125.5 . . ?
N12 C87 H87 126.3 . . ?
C86 C87 N12 107.4(9) . . ?
C86 C87 H87 126.3 . . ?
C79A N13A Y2 119.9(7) . . ?
C79A N13A C80A 103.8(9) . . ?
C80A N13A Y2 130.7(7) . . ?
C79A N14A C81A 105.7(10) . . ?
C79A N14A C82A 127.4(10) . . ?
C81A N14A C82A 126.9(10) . . ?
N13A C79A N14A 114.4(10) . . ?
N13A C79A H79A 122.8 . . ?
N14A C79A H79A 122.8 . . ?
N13A C80A H80A 125.2 . . ?
N13A C80A C81A 109.6(10) . . ?
C81A C80A H80A 125.2 . . ?
N14A C81A C80A 106.5(10) . . ?
N14A C81A H81A 126.8 . . ?
C80A C81A H81A 126.8 . . ?
N14A C82A H82A 112.5 . . ?
N14A C82A C83A 99.6(9) . . ?
C83A C82A H82A 112.5 . . ?
C84A C82A N14A 109.9(10) . . ?
C84A C82A H82A 112.5 . . ?
C84A C82A C83A 109.0(11) . . ?
C82A C83A H83D 109.5 . . ?
C82A C83A H83E 109.5 . . ?
C82A C83A H83F 109.5 . . ?
H83D C83A H83E 109.5 . . ?
H83D C83A H83F 109.5 . . ?
H83E C83A H83F 109.5 . . ?
C82A C84A H84D 109.5 . . ?
C82A C84A H84E 109.5 . . ?
C82A C84A H84F 109.5 . . ?
H84D C84A H84E 109.5 . . ?
H84D C84A H84F 109.5 . . ?
H84E C84A H84F 109.5 . . ?
C57A C56A N9 119.2(9) . . ?
C61A C56A N9 120.7(9) . . ?
C61A C56A C57A 119.9(10) . . ?
C56A C57A C65A 121.7(9) . . ?
C58A C57A C56A 119.1(11) . . ?
C58A C57A C65A 118.9(10) . . ?
C57A C58A H58A 120.4 . . ?
C59A C58A C57A 119.1(11) . . ?
C59A C58A H58A 120.4 . . ?
C58A C59A H59A 118.5 . . ?
C60A C59A C58A 123.0(11) . . ?
C60A C59A H59A 118.5 . . ?
C59A C60A H60A 120.7 . . ?
C59A C60A C61A 118.6(12) . . ?
C61A C60A H60A 120.7 . . ?
C56A C61A C60A 119.7(10) . . ?
C56A C61A C62A 123.8(9) . . ?
C60A C61A C62A 116.5(10) . . ?
C61A C62A H62A 106.8 . . ?
C61A C62A C64A 111.2(12) . . ?
C63A C62A C61A 114.1(11) . . ?
C63A C62A H62A 106.8 . . ?
C63A C62A C64A 110.6(11) . . ?
C64A C62A H62A 106.8 . . ?
C62A C63A H63D 109.5 . . ?
C62A C63A H63E 109.5 . . ?
C62A C63A H63F 109.5 . . ?
H63D C63A H63E 109.5 . . ?
H63D C63A H63F 109.5 . . ?
H63E C63A H63F 109.5 . . ?
C62A C64A H64D 109.5 . . ?
C62A C64A H64E 109.5 . . ?
C62A C64A H64F 109.5 . . ?
H64D C64A H64E 109.5 . . ?
H64D C64A H64F 109.5 . . ?
H64E C64A H64F 109.5 . . ?
C57A C65A H65A 106.3 . . ?
C57A C65A C66A 114.4(10) . . ?
C66A C65A H65A 106.3 . . ?
C67A C65A C57A 112.4(10) . . ?
C67A C65A H65A 106.3 . . ?
C67A C65A C66A 110.4(10) . . ?
C65A C66A H66D 109.5 . . ?
C65A C66A H66E 109.5 . . ?
C65A C66A H66F 109.5 . . ?
H66D C66A H66E 109.5 . . ?
H66D C66A H66F 109.5 . . ?
H66E C66A H66F 109.5 . . ?
C65A C67A H67D 109.5 . . ?
C65A C67A H67E 109.5 . . ?
C65A C67A H67F 109.5 . . ?
H67D C67A H67E 109.5 . . ?
H67D C67A H67F 109.5 . . ?
H67E C67A H67F 109.5 . . ?
C69 C70A H70C 109.2 . . ?
C69 C70A H70D 109.2 . . ?
H70C C70A H70D 107.9 . . ?
C71A C70A C69 112.0(9) . . ?
C71A C70A H70C 109.2 . . ?
C71A C70A H70D 109.2 . . ?
C70A C71A H71A 110.4 . . ?
C72A C71A C70A 108.2(11) . . ?
C72A C71A H71A 110.4 . . ?
C76A C71A C70A 109.2(11) . . ?
C76A C71A H71A 110.4 . . ?
C76A C71A C72A 108.2(11) . . ?
C71A C72A H72C 109.2 . . ?
C71A C72A H72D 109.2 . . ?
C71A C72A C73A 112.0(11) . . ?
H72C C72A H72D 107.9 . . ?
C73A C72A H72C 109.2 . . ?
C73A C72A H72D 109.2 . . ?
C72A C73A H73A 111.0 . . ?
C72A C73A C77A 106.6(11) . . ?
C74A C73A C72A 110.0(10) . . ?
C74A C73A H73A 111.0 . . ?
C74A C73A C77A 107.0(11) . . ?
C77A C73A H73A 111.0 . . ?
C73A C74A H74C 109.5 . . ?
C73A C74A H74D 109.5 . . ?
H74C C74A H74D 108.0 . . ?
C75A C74A C73A 110.9(10) . . ?
C75A C74A H74C 109.5 . . ?
C75A C74A H74D 109.5 . . ?
C74A C75A H75A 109.8 . . ?
C74A C75A C76A 110.2(10) . . ?
C74A C75A C78A 108.8(10) . . ?
C76A C75A H75A 109.8 . . ?
C76A C75A C78A 108.4(10) . . ?
C78A C75A H75A 109.8 . . ?
C71A C76A C75A 111.8(9) . . ?
C71A C76A H76C 109.2 . . ?
C71A C76A H76D 109.2 . . ?
C75A C76A H76C 109.2 . . ?
C75A C76A H76D 109.2 . . ?
H76C C76A H76D 107.9 . . ?
C69 C77A C73A 112.2(9) . . ?
C69 C77A H77C 109.2 . . ?
C69 C77A H77D 109.2 . . ?
C73A C77A H77C 109.2 . . ?
C73A C77A H77D 109.2 . . ?
H77C C77A H77D 107.9 . . ?
C69 C78A C75A 109.7(9) . . ?
C69 C78A H78C 109.7 . . ?
C69 C78A H78D 109.7 . . ?
C75A C78A H78C 109.7 . . ?
C75A C78A H78D 109.7 . . ?
H78C C78A H78D 108.2 . . ?
N12 C88A H88A 102.0 . . ?
C89A C88A N12 111.5(12) . . ?
C89A C88A H88A 102.0 . . ?
C90A C88A N12 117.7(13) . . ?
C90A C88A H88A 102.0 . . ?
C90A C88A C89A 118.1(14) . . ?
C88A C89A H89D 109.5 . . ?
C88A C89A H89E 109.5 . . ?
C88A C89A H89F 109.5 . . ?
H89D C89A H89E 109.5 . . ?
H89D C89A H89F 109.5 . . ?
H89E C89A H89F 109.5 . . ?
C88A C90A H90D 109.5 . . ?
C88A C90A H90E 109.5 . . ?
C88A C90A H90F 109.5 . . ?
H90D C90A H90E 109.5 . . ?
H90D C90A H90F 109.5 . . ?
H90E C90A H90F 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 O1 C10 Y1 -168.0(7) . . . 2_666 ?
Y1 O1 C10 N2 1.5(6) 2_666 . . . ?
Y1 O1 C10 N2 -166.5(4) . . . . ?
Y1 O1 C10 C9 11.4(11) . . . . ?
Y1 O1 C10 C9 179.5(6) 2_666 . . . ?
Y1 N2 C10 O1 -1.4(5) 2_666 . . . ?
Y1 N2 C10 C9 -179.2(7) 2_666 . . . ?
Y1 N2 C11 C12 -90.4(11) 2_666 . . . ?
Y1 N2 C11 C16 90.1(11) 2_666 . . . ?
Y1 N3 C23 C2 7.5(8) . . . . ?
Y1 N3 C24 C25 -54.4(7) . . . . ?
Y1 N3 C24 C32 -177.3(4) . . . . ?
Y1 N3 C24 C33 61.9(7) . . . . ?
Y1 N4 C34 C35 -176.6(5) . . . . ?
Y1 N4 C36 N5 176.1(4) . . . . ?
Y1 N6 C40 N7 156.5(5) . . . . ?
Y1 N6 C41 C42 -151.7(5) . . . . ?
Y1 C1 C2 C3 154.9(4) . . . . ?
Y1 C1 C2 C23 -21.0(8) . . . . ?
N1 C1 C2 C3 -0.6(7) . . . . ?
N1 C1 C2 C23 -176.5(6) . . . . ?
N1 C9 C10 O1 3.8(11) . . . . ?
N1 C9 C10 N2 -178.6(6) . . . . ?
N2 C11 C12 C13 175.3(6) . . . . ?
N2 C11 C12 C20 -4.7(10) . . . . ?
N2 C11 C16 C15 -176.2(6) . . . . ?
N2 C11 C16 C17 8.1(10) . . . . ?
N3 C24 C25 C26 175.9(6) . . . . ?
N3 C24 C32 C30 -179.9(6) . . . . ?
N3 C24 C33 C28 -174.4(6) . . . . ?
N4 C34 C35 N5 2.6(9) . . . . ?
C37 N5 C35 C34 -178.6(9) . . . . ?
C37 N5 C36 N4 178.6(7) . . . . ?
N6 C41 C42 N7 -1.5(9) . . . . ?
C43 N7 C40 N6 -179.4(13) . . . . ?
C43 N7 C42 C41 -179.3(10) . . . . ?
C1 N1 C8 C3 0.2(8) . . . . ?
C1 N1 C8 C7 177.3(8) . . . . ?
C1 N1 C9 C10 -20.7(11) . . . . ?
C1 C2 C3 C4 -180.0(8) . . . . ?
C1 C2 C3 C8 0.7(8) . . . . ?
C1 C2 C23 N3 8.2(10) . . . . ?
C2 C3 C4 C5 178.0(8) . . . . ?
C2 C3 C8 N1 -0.6(8) . . . . ?
C2 C3 C8 C7 -177.9(7) . . . . ?
C3 C2 C23 N3 -166.8(7) . . . . ?
C3 C4 C5 C6 1.9(13) . . . . ?
C4 C3 C8 N1 180.0(6) . . . . ?
C4 C3 C8 C7 2.6(11) . . . . ?
C4 C5 C6 C7 -0.6(14) . . . . ?
C5 C6 C7 C8 0.4(13) . . . . ?
C6 C7 C8 N1 -178.1(8) . . . . ?
C6 C7 C8 C3 -1.4(12) . . . . ?
C8 N1 C1 Y1 -149.2(5) . . . . ?
C8 N1 C1 C2 0.2(7) . . . . ?
C8 N1 C9 C10 152.7(7) . . . . ?
C8 C3 C4 C5 -2.8(11) . . . . ?
C9 N1 C1 Y1 24.9(9) . . . . ?
C9 N1 C1 C2 174.3(6) . . . . ?
C9 N1 C8 C3 -173.9(6) . . . . ?
C9 N1 C8 C7 3.2(12) . . . . ?
C10 N2 C11 C12 84.3(8) . . . . ?
C10 N2 C11 C16 -95.3(7) . . . . ?
C11 N2 C10 Y1 -177.5(6) . . . 2_666 ?
C11 N2 C10 O1 -178.9(6) . . . . ?
C11 N2 C10 C9 3.3(10) . . . . ?
C11 C12 C13 C14 2.0(11) . . . . ?
C11 C12 C20 C21 -110.7(8) . . . . ?
C11 C12 C20 C22 126.6(7) . . . . ?
C11 C16 C17 C18 110.8(8) . . . . ?
C11 C16 C17 C19 -129.2(7) . . . . ?
C12 C11 C16 C15 4.2(10) . . . . ?
C12 C11 C16 C17 -171.5(6) . . . . ?
C12 C13 C14 C15 2.3(12) . . . . ?
C13 C12 C20 C21 69.3(8) . . . . ?
C13 C12 C20 C22 -53.3(9) . . . . ?
C13 C14 C15 C16 -3.3(12) . . . . ?
C14 C15 C16 C11 -0.1(11) . . . . ?
C14 C15 C16 C17 175.7(7) . . . . ?
C15 C16 C17 C18 -64.9(9) . . . . ?
C15 C16 C17 C19 55.1(10) . . . . ?
C16 C11 C12 C13 -5.1(10) . . . . ?
C16 C11 C12 C20 174.9(6) . . . . ?
C20 C12 C13 C14 -178.1(7) . . . . ?
C23 N3 C24 C25 132.2(6) . . . . ?
C23 N3 C24 C32 9.3(9) . . . . ?
C23 N3 C24 C33 -111.5(7) . . . . ?
C23 C2 C3 C4 -4.7(14) . . . . ?
C23 C2 C3 C8 176.0(7) . . . . ?
C24 N3 C23 C2 -177.9(6) . . . . ?
C24 C25 C26 C27 -61.5(8) . . . . ?
C24 C25 C26 C31 59.3(8) . . . . ?
C25 C24 C32 C30 57.7(8) . . . . ?
C25 C24 C33 C28 -58.1(7) . . . . ?
C25 C26 C27 C28 60.6(8) . . . . ?
C25 C26 C31 C30 -60.9(8) . . . . ?
C26 C27 C28 C29 60.4(8) . . . . ?
C26 C27 C28 C33 -59.7(8) . . . . ?
C27 C26 C31 C30 59.4(8) . . . . ?
C27 C28 C29 C30 -58.7(8) . . . . ?
C27 C28 C33 C24 59.2(8) . . . . ?
C28 C29 C30 C31 58.1(8) . . . . ?
C28 C29 C30 C32 -61.5(8) . . . . ?
C29 C28 C33 C24 -62.0(8) . . . . ?
C29 C30 C31 C26 -58.4(8) . . . . ?
C29 C30 C32 C24 60.4(8) . . . . ?
C31 C26 C27 C28 -60.6(8) . . . . ?
C31 C30 C32 C24 -60.2(9) . . . . ?
C32 C24 C25 C26 -56.7(8) . . . . ?
C32 C24 C33 C28 59.2(7) . . . . ?
C32 C30 C31 C26 60.6(9) . . . . ?
C33 C24 C25 C26 59.8(7) . . . . ?
C33 C24 C32 C30 -59.0(8) . . . . ?
C33 C28 C29 C30 62.4(8) . . . . ?
C34 N4 C36 N5 -0.1(9) . . . . ?
C35 N5 C37 C38 62.1(16) . . . . ?
C35 N5 C37 C39 -53.5(14) . . . . ?
C35 N5 C36 N4 1.7(9) . . . . ?
C35 N5 C37A C38A -127.6(14) . . . . ?
C35 N5 C37A C39A 116.4(18) . . . . ?
C36 N4 C34 C35 -1.5(8) . . . . ?
C36 N5 C37 C38 -113.6(11) . . . . ?
C36 N5 C37 C39 130.8(9) . . . . ?
C36 N5 C35 C34 -2.5(9) . . . . ?
C36 N5 C37A C38A 61(2) . . . . ?
C36 N5 C37A C39A -55(3) . . . . ?
C40 N6 C41 C42 2.1(8) . . . . ?
C40 N7 C43 C44 113.0(16) . . . . ?
C40 N7 C43 C45 -109.0(17) . . . . ?
C40 N7 C42 C41 0.4(9) . . . . ?
C40 N7 C43A C44A 110.2(13) . . . . ?
C40 N7 C43A C45A -112.3(13) . . . . ?
C41 N6 C40 N7 -1.9(8) . . . . ?
C42 N7 C43 C44 -67.4(17) . . . . ?
C42 N7 C43 C45 70.6(15) . . . . ?
C42 N7 C40 N6 1.0(9) . . . . ?
C42 N7 C43A C44A -64.6(17) . . . . ?
C42 N7 C43A C45A 72.9(16) . . . . ?
C37A N5 C35 C34 -177.8(10) . . . . ?
C37A N5 C36 N4 172.6(16) . . . . ?
C43A N7 C40 N6 -175.2(9) . . . . ?
C43A N7 C42 C41 175.7(11) . . . . ?
Y2 N13 C79 N14 -150.1(19) . . . . ?
Y2 N13 C80 C81 146(2) . . . . ?
Y2 O2 C55 Y2 -171.9(8) . . . 2_665 ?
Y2 O2 C55 N9 -3.6(6) 2_665 . . . ?
Y2 O2 C55 N9 -175.5(5) . . . . ?
Y2 O2 C55 C54 2.6(12) . . . . ?
Y2 O2 C55 C54 174.5(6) 2_665 . . . ?
Y2 N9 C56 C57 73(5) 2_665 . . . ?
Y2 N9 C56 C61 -97(3) 2_665 . . . ?
Y2 N9 C55 O2 3.3(6) 2_665 . . . ?
Y2 N9 C55 C54 -174.7(8) 2_665 . . . ?
Y2 N9 C56A C57A 60(6) 2_665 . . . ?
Y2 N9 C56A C61A -124(2) 2_665 . . . ?
Y2 N10 C68 C47 -5.5(9) . . . . ?
Y2 N10 C69 C70 4.2(11) . . . . ?
Y2 N10 C69 C77 -115.9(8) . . . . ?
Y2 N10 C69 C78 123.2(7) . . . . ?
Y2 N10 C69 C70A 26.8(15) . . . . ?
Y2 N10 C69 C77A -91.2(16) . . . . ?
Y2 N10 C69 C78A 143.2(13) . . . . ?
Y2 N11 C85 N12 176.0(5) . . . . ?
Y2 N11 C86 C87 -176.2(5) . . . . ?
Y2 C46 C47 C48 -172.5(4) . . . . ?
Y2 C46 C47 C68 3.9(9) . . . . ?
Y2 N13A C79A N14A -156.5(8) . . . . ?
Y2 N13A C80A C81A 153.0(9) . . . . ?
N13 C80 C81 N14 -0.1(5) . . . . ?
C79 N13 C80 C81 0.0(6) . . . . ?
C79 N14 C81 C80 0.1(3) . . . . ?
C79 N14 C82 C83 155(2) . . . . ?
C79 N14 C82 C84 -91(2) . . . . ?
C80 N13 C79 N14 0.1(5) . . . . ?
C81 N14 C79 N13 -0.2(3) . . . . ?
C81 N14 C82 C83 -26(2) . . . . ?
C81 N14 C82 C84 89(2) . . . . ?
C82 N14 C79 N13 179.5(4) . . . . ?
C82 N14 C81 C80 -179.5(4) . . . . ?
N8 C46 C47 C48 -0.1(8) . . . . ?
N8 C46 C47 C68 176.3(6) . . . . ?
N8 C54 C55 O2 -0.6(12) . . . . ?
N8 C54 C55 N9 177.1(7) . . . . ?
N9 C56 C57 C58 -171(3) . . . . ?
N9 C56 C57 C65 4(5) . . . . ?
N9 C56 C61 C60 174(3) . . . . ?
N9 C56 C61 C62 -6(6) . . . . ?
N9 C56A C57A C58A -180(3) . . . . ?
N9 C56A C57A C65A 6(6) . . . . ?
N9 C56A C61A C60A 177(3) . . . . ?
N9 C56A C61A C62A 0(5) . . . . ?
C56 N9 C55 Y2 176.1(9) . . . 2_665 ?
C56 N9 C55 O2 179.4(8) . . . . ?
C56 N9 C55 C54 1.4(13) . . . . ?
C56 C57 C58 C59 -4(4) . . . . ?
C56 C57 C65 C66 -138(3) . . . . ?
C56 C57 C65 C67 95(3) . . . . ?
C56 C61 C62 C63 124(3) . . . . ?
C56 C61 C62 C64 -112(3) . . . . ?
C57 C56 C61 C60 4(5) . . . . ?
C57 C56 C61 C62 -177(3) . . . . ?
C57 C58 C59 C60 6(4) . . . . ?
C58 C57 C65 C66 37(2) . . . . ?
C58 C57 C65 C67 -89(2) . . . . ?
C58 C59 C60 C61 -3(3) . . . . ?
C59 C60 C61 C56 -2(4) . . . . ?
C59 C60 C61 C62 178.7(16) . . . . ?
C60 C61 C62 C63 -56.6(19) . . . . ?
C60 C61 C62 C64 68.0(18) . . . . ?
C61 C56 C57 C58 -1(6) . . . . ?
C61 C56 C57 C65 174(3) . . . . ?
C65 C57 C58 C59 -179.2(18) . . . . ?
N10 C69 C70 C71 178.9(8) . . . . ?
N10 C69 C77 C73 176.8(8) . . . . ?
N10 C69 C78 C75 -177.2(7) . . . . ?
N10 C69 C70A C71A 179.2(12) . . . . ?
N10 C69 C77A C73A 173.1(12) . . . . ?
N10 C69 C78A C75A -173.0(10) . . . . ?
N11 C86 C87 N12 0.7(10) . . . . ?
C88 N12 C85 N11 178.2(12) . . . . ?
C88 N12 C87 C86 -179.0(9) . . . . ?
C46 N8 C53 C48 -1.3(8) . . . . ?
C46 N8 C53 C52 178.1(7) . . . . ?
C46 N8 C54 C55 2.5(12) . . . . ?
C46 C47 C48 C49 179.4(9) . . . . ?
C46 C47 C48 C53 -0.7(8) . . . . ?
C46 C47 C68 N10 1.7(11) . . . . ?
C47 C48 C49 C50 178.6(8) . . . . ?
C47 C48 C53 N8 1.2(8) . . . . ?
C47 C48 C53 C52 -178.3(6) . . . . ?
C48 C47 C68 N10 177.2(7) . . . . ?
C48 C49 C50 C51 -0.4(14) . . . . ?
C49 C48 C53 N8 -178.9(7) . . . . ?
C49 C48 C53 C52 1.6(11) . . . . ?
C49 C50 C51 C52 1.9(15) . . . . ?
C50 C51 C52 C53 -1.6(13) . . . . ?
C51 C52 C53 N8 -179.5(7) . . . . ?
C51 C52 C53 C48 -0.1(12) . . . . ?
C53 N8 C46 Y2 171.8(5) . . . . ?
C53 N8 C46 C47 0.8(8) . . . . ?
C53 N8 C54 C55 -174.8(7) . . . . ?
C53 C48 C49 C50 -1.3(12) . . . . ?
C54 N8 C46 Y2 -5.9(11) . . . . ?
C54 N8 C46 C47 -176.8(6) . . . . ?
C54 N8 C53 C48 176.3(7) . . . . ?
C54 N8 C53 C52 -4.2(12) . . . . ?
C55 N9 C56 C57 -99(4) . . . . ?
C55 N9 C56 C61 91(4) . . . . ?
C55 N9 C56A C57A -96(4) . . . . ?
C55 N9 C56A C61A 80(4) . . . . ?
C68 N10 C69 C70 174.4(8) . . . . ?
C68 N10 C69 C77 54.3(10) . . . . ?
C68 N10 C69 C78 -66.6(10) . . . . ?
C68 N10 C69 C70A -162.9(14) . . . . ?
C68 N10 C69 C77A 79.1(16) . . . . ?
C68 N10 C69 C78A -46.6(15) . . . . ?
C68 C47 C48 C49 3.7(15) . . . . ?
C68 C47 C48 C53 -176.4(7) . . . . ?
C69 N10 C68 C47 -177.7(7) . . . . ?
C69 C70 C71 C72 59.9(12) . . . . ?
C69 C70 C71 C76 -57.5(12) . . . . ?
C69 C70A C71A C72A 59.3(15) . . . . ?
C69 C70A C71A C76A -58.2(15) . . . . ?
C70 C69 C77 C73 57.1(11) . . . . ?
C70 C69 C78 C75 -58.6(10) . . . . ?
C70 C71 C72 C73 -60.6(11) . . . . ?
C70 C71 C76 C75 58.1(12) . . . . ?
C71 C72 C73 C74 -56.5(12) . . . . ?
C71 C72 C73 C77 59.4(11) . . . . ?
C72 C71 C76 C75 -58.9(12) . . . . ?
C72 C73 C74 C75 55.3(11) . . . . ?
C72 C73 C77 C69 -57.2(12) . . . . ?
C73 C74 C75 C76 -56.7(10) . . . . ?
C73 C74 C75 C78 62.1(11) . . . . ?
C74 C73 C77 C69 60.8(12) . . . . ?
C74 C75 C76 C71 59.4(11) . . . . ?
C74 C75 C78 C69 -60.5(11) . . . . ?
C76 C71 C72 C73 57.4(11) . . . . ?
C76 C75 C78 C69 59.3(10) . . . . ?
C77 C69 C70 C71 -58.4(11) . . . . ?
C77 C69 C78 C75 58.8(9) . . . . ?
C77 C73 C74 C75 -60.9(11) . . . . ?
C78 C69 C70 C71 58.1(11) . . . . ?
C78 C69 C77 C73 -60.1(11) . . . . ?
C78 C75 C76 C71 -59.6(11) . . . . ?
C85 N11 C86 C87 -0.7(9) . . . . ?
C85 N12 C88 C89 -65.4(18) . . . . ?
C85 N12 C88 C90 75.5(18) . . . . ?
C85 N12 C87 C86 -0.4(9) . . . . ?
C85 N12 C88A C89A -73.6(19) . . . . ?
C85 N12 C88A C90A 68(2) . . . . ?
C86 N11 C85 N12 0.5(9) . . . . ?
C87 N12 C88 C89 112.7(13) . . . . ?
C87 N12 C88 C90 -106.4(15) . . . . ?
C87 N12 C85 N11 -0.1(10) . . . . ?
C87 N12 C88A C89A 109.5(19) . . . . ?
C87 N12 C88A C90A -109(2) . . . . ?
N13A C80A C81A N14A -0.3(5) . . . . ?
C79A N13A C80A C81A 0.3(6) . . . . ?
C79A N14A C81A C80A 0.2(3) . . . . ?
C79A N14A C82A C83A -111.5(11) . . . . ?
C79A N14A C82A C84A 2.8(10) . . . . ?
C80A N13A C79A N14A -0.2(5) . . . . ?
C81A N14A C79A N13A 0.0(3) . . . . ?
C81A N14A C82A C83A 68.1(11) . . . . ?
C81A N14A C82A C84A -177.5(9) . . . . ?
C82A N14A C79A N13A 179.6(4) . . . . ?
C82A N14A C81A C80A -179.5(4) . . . . ?
C56A N9 C55 Y2 168.0(8) . . . 2_665 ?
C56A N9 C55 O2 171.3(8) . . . . ?
C56A N9 C55 C54 -6.7(12) . . . . ?
C56A C57A C58A C59A 3(4) . . . . ?
C56A C57A C65A C66A -148(3) . . . . ?
C56A C57A C65A C67A 85(4) . . . . ?
C56A C61A C62A C63A 111(3) . . . . ?
C56A C61A C62A C64A -123(3) . . . . ?
C57A C56A C61A C60A -7(5) . . . . ?
C57A C56A C61A C62A 176(3) . . . . ?
C57A C58A C59A C60A -8(3) . . . . ?
C58A C57A C65A C66A 39(3) . . . . ?
C58A C57A C65A C67A -88(2) . . . . ?
C58A C59A C60A C61A 5(3) . . . . ?
C59A C60A C61A C56A 2(4) . . . . ?
C59A C60A C61A C62A 179.7(16) . . . . ?
C60A C61A C62A C63A -66(2) . . . . ?
C60A C61A C62A C64A 60.1(19) . . . . ?
C61A C56A C57A C58A 4(6) . . . . ?
C61A C56A C57A C65A -170(3) . . . . ?
C65A C57A C58A C59A 177.1(18) . . . . ?
C70A C69 C77A C73A 58.0(14) . . . . ?
C70A C69 C78A C75A -59.4(13) . . . . ?
C70A C71A C72A C73A -60.5(14) . . . . ?
C70A C71A C76A C75A 58.3(14) . . . . ?
C71A C72A C73A C74A -56.3(15) . . . . ?
C71A C72A C73A C77A 59.3(14) . . . . ?
C72A C71A C76A C75A -59.2(14) . . . . ?
C72A C73A C74A C75A 54.7(14) . . . . ?
C72A C73A C77A C69 -58.1(15) . . . . ?
C73A C74A C75A C76A -56.3(13) . . . . ?
C73A C74A C75A C78A 62.5(14) . . . . ?
C74A C73A C77A C69 59.6(15) . . . . ?
C74A C75A C76A C71A 59.4(14) . . . . ?
C74A C75A C78A C69 -59.9(13) . . . . ?
C76A C71A C72A C73A 57.7(14) . . . . ?
C76A C75A C78A C69 60.0(13) . . . . ?
C77A C69 C70A C71A -58.2(14) . . . . ?
C77A C69 C78A C75A 57.8(13) . . . . ?
C77A C73A C74A C75A -60.8(14) . . . . ?
C78A C69 C70A C71A 59.0(14) . . . . ?
C78A C69 C77A C73A -58.8(14) . . . . ?
C78A C75A C76A C71A -59.7(14) . . . . ?
C88A N12 C85 N11 -177.9(10) . . . . ?
C88A N12 C87 C86 176.6(14) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 185 electrons were 
found in a volume of 1101Å³ in 1 void per unit cell. 
This is consistent with the presence of 
1.84[C7H8] per Asymmetric Unit 
which account for 184 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.231 0.000 -0.893 1100.8 184.8 '3.68 C7H8'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
