# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2022

####################################################################### 
# 
# 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_complex1
_database_code_depnum_ccdc_archive 'CCDC 2067411'
loop_
_audit_author_name
_audit_author_address
'Liping Guo'
;Bengbu University
China
;
_audit_update_record             
;
2021-12-15 deposited with the CCDC.	2021-12-20 downloaded from the CCDC.
;
_audit_creation_date             2021-12-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C39 H50 N3 Na O2'
_chemical_formula_sum            'C39 H50 N3 Na O2'
_chemical_formula_weight         615.81
_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'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.6032(13)
_cell_length_b                   15.0919(15)
_cell_length_c                   20.395(2)
_cell_angle_alpha                90
_cell_angle_beta                 106.488(5)
_cell_angle_gamma                90
_cell_volume                     3719.8(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9953
_cell_measurement_temperature    298.15
_cell_measurement_theta_max      27.02
_cell_measurement_theta_min      3.10
_shelx_estimated_absorpt_T_max   0.985
_shelx_estimated_absorpt_T_min   0.983
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5356
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1147 before and 0.0666 after correction.
The Ratio of minimum to maximum transmission is 0.7183.
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    1.100
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1328
_exptl_crystal_mounting_method   
'The title complex was mounted in a sealed capillary.'
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1157
_diffrn_reflns_av_unetI/netI     0.0338
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            144408
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         3.101
_diffrn_ambient_temperature      300.00
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_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
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3888
_reflns_number_total             6530
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       'Bruker SMART APEX II diffractrometer'
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.339
_refine_diff_density_min         -0.316
_refine_diff_density_rms         0.036
_refine_ls_extinction_coef       0.0047(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     454
_refine_ls_number_reflns         6530
_refine_ls_number_restraints     322
_refine_ls_R_factor_all          0.1252
_refine_ls_R_factor_gt           0.0720
_refine_ls_restrained_S_all      1.025
_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)+(0.0721P)²+2.7370P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1662
_refine_ls_wR_factor_ref         0.2017
_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
 C38A-C37A = C39A-C38A = C37A-C36A
 1.54 with sigma of 0.01
 C38A-C36A \\sim C39A-C37A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C39A \\sim C39 \\sim C38 \\sim C38A \\sim C37A \\sim C36A \\sim C36 \\sim C37
\\sim C34 \\sim C34A \\sim C33A \\sim C33 \\sim C32A \\sim C35 \\sim C35A \\sim
C32: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
4. Rigid body (RIGU) restrains
 C36A, C37A, C38A, O2, C39A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C33, C34, C35, C32, O1
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C35A, C34A, C33A, O1, C32A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C38, C37, C36, C39, O2
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
5. Others
 Sof(C39A)=Sof(H39C)=Sof(H39D)=Sof(C38A)=Sof(H38C)=Sof(H38D)=Sof(C37A)=
 Sof(H37C)=Sof(H37D)=Sof(C36A)=Sof(H36C)=Sof(H36D)=1-FVAR(1)
 Sof(C36)=Sof(H36A)=Sof(H36B)=Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(C37)=Sof(H37A)=
 Sof(H37B)=Sof(C39)=Sof(H39A)=Sof(H39B)=FVAR(1)
 Sof(C32A)=Sof(H32C)=Sof(H32D)=Sof(C33A)=Sof(H33C)=Sof(H33D)=Sof(C35A)=
 Sof(H35C)=Sof(H35D)=Sof(C34A)=Sof(H34C)=Sof(H34D)=1-FVAR(2)
 Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(C34)=Sof(H34A)=
 Sof(H34B)=Sof(C33)=Sof(H33A)=Sof(H33B)=FVAR(2)
6.a Ternary CH refined with riding coordinates:
 C26(H26), C29(H29), C2(H2), C3(H3)
6.b Secondary CH2 refined with riding coordinates:
 C32(H32A,H32B), C35(H35A,H35B), C36(H36A,H36B), C38(H38A,H38B), C37(H37A,
 H37B), C39(H39A,H39B), C34(H34A,H34B), C33(H33A,H33B), C39A(H39C,H39D),
 C38A(H38C,H38D), C37A(H37C,H37D), C36A(H36C,H36D), C32A(H32C,H32D), C33A(H33C,
 H33D), C35A(H35C,H35D), C34A(H34C,H34D)
6.c Aromatic/amide H refined with riding coordinates:
 C22(H22), C23(H23), C24(H24), C19(H19), C18(H18), C17(H17), C16(H16),
 C15(H15), C11(H11), C10(H10), C9(H9), C8(H8)
6.d Fitted pentagon refined as free rotating group:
 C4(N1,C1,C2,C3)
6.e Fitted hexagon refined as free rotating group:
 C20(C21,C22,C23,C24,C25), C14(C19,C18,C17,C16,C15)
6.f Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C28(H28A,H28B,H28C), C30(H30A,H30B,H30C), C27(H27A,H27B,
 H27C), C6(H6A,H6B,H6C), C31(H31A,H31B,H31C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Na1 Na 0.58097(11) 0.60091(8) 0.73920(7) 0.0735(4) Uani 1 1 d . . . . .
N2 N 0.5486(2) 0.72405(15) 0.66470(12) 0.0527(6) Uani 1 1 d . . . . .
N3 N 0.4620(2) 0.72734(16) 0.74706(12) 0.0546(6) Uani 1 1 d . . . . .
C13 C 0.4737(2) 0.76225(18) 0.69048(14) 0.0475(7) Uani 1 1 d . . . . .
C12 C 0.5820(2) 0.75451(19) 0.60998(15) 0.0516(7) Uani 1 1 d . . . . .
C20 C 0.37001(15) 0.74499(13) 0.77141(9) 0.0527(8) Uani 1 1 d G . . . .
C21 C 0.26595(17) 0.71236(13) 0.73705(9) 0.0589(8) Uani 1 1 d G . . . .
C22 C 0.17738(14) 0.72522(15) 0.76395(11) 0.0743(10) Uani 1 1 d G . . . .
H22 H 0.107755 0.703389 0.740958 0.089 Uiso 1 1 calc R U . . .
C23 C 0.19288(17) 0.77073(16) 0.82520(12) 0.0849(12) Uani 1 1 d G . . . .
H23 H 0.133623 0.779335 0.843199 0.102 Uiso 1 1 calc R U . . .
C24 C 0.2969(2) 0.80336(15) 0.85956(9) 0.0785(11) Uani 1 1 d G . . . .
H24 H 0.307312 0.833803 0.900550 0.094 Uiso 1 1 calc R U . . .
C25 C 0.38551(16) 0.79049(14) 0.83267(9) 0.0619(9) Uani 1 1 d G . . . .
C14 C 0.40286(17) 0.83918(11) 0.65568(10) 0.0525(8) Uani 1 1 d G . . . .
C19 C 0.33635(19) 0.83118(13) 0.58873(10) 0.0669(9) Uani 1 1 d G . . . .
H19 H 0.333661 0.777805 0.565520 0.080 Uiso 1 1 calc R U . . .
C18 C 0.27386(18) 0.90294(18) 0.55647(11) 0.0902(12) Uani 1 1 d G . . . .
H18 H 0.229364 0.897585 0.511672 0.108 Uiso 1 1 calc R U . . .
C17 C 0.2779(2) 0.98271(15) 0.59116(15) 0.1000(15) Uani 1 1 d G . . . .
H17 H 0.236074 1.030726 0.569569 0.120 Uiso 1 1 calc R U . . .
C16 C 0.3444(2) 0.99072(11) 0.65811(15) 0.0945(14) Uani 1 1 d G . . . .
H16 H 0.347082 1.044089 0.681315 0.113 Uiso 1 1 calc R U . . .
C15 C 0.4069(2) 0.91895(14) 0.69037(10) 0.0740(10) Uani 1 1 d G . . . .
H15 H 0.451380 0.924310 0.735164 0.089 Uiso 1 1 calc R U . . .
C11 C 0.5929(3) 0.8424(2) 0.59092(16) 0.0605(8) Uani 1 1 d . . . . .
H11 H 0.572214 0.888012 0.615404 0.073 Uiso 1 1 calc R U . . .
C7 C 0.6173(3) 0.6897(2) 0.57101(17) 0.0626(9) Uani 1 1 d . . . . .
C26 C 0.2500(3) 0.6528(2) 0.67424(17) 0.0680(9) Uani 1 1 d . . . . .
H26 H 0.305612 0.671087 0.651711 0.082 Uiso 1 1 calc R U . . .
C10 C 0.6334(3) 0.8630(2) 0.53708(18) 0.0728(10) Uani 1 1 d . . . . .
H10 H 0.639024 0.922109 0.525729 0.087 Uiso 1 1 calc R U . . .
C9 C 0.6657(3) 0.7982(3) 0.49953(19) 0.0824(11) Uani 1 1 d . . . . .
H9 H 0.692918 0.812971 0.463075 0.099 Uiso 1 1 calc R U . . .
C8 C 0.6570(3) 0.7111(2) 0.51695(18) 0.0777(11) Uani 1 1 d . . . . .
H8 H 0.678165 0.666398 0.491930 0.093 Uiso 1 1 calc R U . . .
C29 C 0.5001(3) 0.8213(3) 0.87381(18) 0.0856(12) Uani 1 1 d . . . . .
H29 H 0.545119 0.826436 0.841887 0.103 Uiso 1 1 calc R U . . .
C4 C 0.7076(2) 0.55575(19) 0.63344(14) 0.0891(12) Uani 1 1 d G . . . .
N1 N 0.6154(2) 0.60097(12) 0.59009(12) 0.0721(8) Uani 1 1 d G . . . .
C1 C 0.5194(2) 0.54924(18) 0.58543(14) 0.0801(12) Uani 1 1 d G . . . .
C2 C 0.5523(3) 0.47204(15) 0.62589(16) 0.1017(15) Uani 1 1 d G . . . .
H2 H 0.508260 0.417699 0.621194 0.122 Uiso 1 1 calc R U . . .
C3 C 0.6687(3) 0.47606(17) 0.65556(14) 0.1101(16) Uani 1 1 d G . . . .
H3 H 0.715444 0.424804 0.673901 0.132 Uiso 1 1 calc R U . . .
C5 C 0.4098(3) 0.5785(3) 0.5429(2) 0.0891(12) Uani 1 1 d . . . . .
H5A H 0.355824 0.533588 0.543036 0.134 Uiso 1 1 calc R U . . .
H5B H 0.412482 0.588277 0.496907 0.134 Uiso 1 1 calc R U . . .
H5C H 0.389597 0.632530 0.561099 0.134 Uiso 1 1 calc R U . . .
C28 C 0.2739(4) 0.5559(2) 0.6946(2) 0.0974(13) Uani 1 1 d . . . . .
H28A H 0.346271 0.551031 0.726334 0.146 Uiso 1 1 calc R U . . .
H28B H 0.270774 0.521291 0.654590 0.146 Uiso 1 1 calc R U . . .
H28C H 0.219667 0.534530 0.715592 0.146 Uiso 1 1 calc R U . . .
C30 C 0.5033(5) 0.9109(3) 0.9085(3) 0.1285(18) Uani 1 1 d . . . . .
H30A H 0.466128 0.954124 0.875350 0.193 Uiso 1 1 calc R U . . .
H30B H 0.578891 0.928612 0.928101 0.193 Uiso 1 1 calc R U . . .
H30C H 0.467048 0.906584 0.943851 0.193 Uiso 1 1 calc R U . . .
C27 C 0.1387(4) 0.6620(4) 0.6218(2) 0.1168(16) Uani 1 1 d . . . . .
H27A H 0.081492 0.644191 0.641602 0.175 Uiso 1 1 calc R U . . .
H27B H 0.136477 0.624981 0.583094 0.175 Uiso 1 1 calc R U . . .
H27C H 0.127380 0.722606 0.607200 0.175 Uiso 1 1 calc R U . . .
C6 C 0.8196(4) 0.5950(3) 0.6496(3) 0.1177(16) Uani 1 1 d . . . . .
H6A H 0.818754 0.652669 0.669274 0.177 Uiso 1 1 calc R U . . .
H6B H 0.841868 0.599981 0.608517 0.177 Uiso 1 1 calc R U . . .
H6C H 0.870917 0.557663 0.681665 0.177 Uiso 1 1 calc R U . . .
C31 C 0.5551(5) 0.7532(4) 0.9269(3) 0.157(3) Uani 1 1 d . . . . .
H31A H 0.511183 0.744311 0.957825 0.236 Uiso 1 1 calc R U . . .
H31B H 0.627373 0.773687 0.951826 0.236 Uiso 1 1 calc R U . . .
H31C H 0.561646 0.698220 0.904621 0.236 Uiso 1 1 calc R U . . .
O2 O 0.5523(3) 0.48772(19) 0.81012(17) 0.1076(10) Uani 1 1 d . . . . .
O1 O 0.7501(3) 0.6361(2) 0.8109(2) 0.1472(16) Uani 1 1 d . . . . .
C32 C 0.775(2) 0.7274(18) 0.8140(16) 0.109(6) Uani 0.43(2) 1 d . U P A 1
H32A H 0.733292 0.760435 0.839401 0.130 Uiso 0.43(2) 1 calc R U P A 1
H32B H 0.763250 0.753359 0.768993 0.130 Uiso 0.43(2) 1 calc R U P A 1
C35 C 0.817(3) 0.5886(19) 0.8606(19) 0.145(9) Uani 0.43(2) 1 d . U P A 1
H35A H 0.770415 0.562695 0.886164 0.174 Uiso 0.43(2) 1 calc R U P A 1
H35B H 0.842964 0.539828 0.838351 0.174 Uiso 0.43(2) 1 calc R U P A 1
C36 C 0.5638(12) 0.3974(8) 0.8018(6) 0.136(4) Uani 0.732(10) 1 d . U P B 1
H36A H 0.633761 0.385591 0.792362 0.163 Uiso 0.732(10) 1 calc R U P B 1
H36B H 0.504693 0.376355 0.763250 0.163 Uiso 0.732(10) 1 calc R U P B 1
C38 C 0.5215(11) 0.4271(9) 0.9078(6) 0.155(4) Uani 0.732(10) 1 d . U P B 1
H38A H 0.446950 0.416062 0.910255 0.185 Uiso 0.732(10) 1 calc R U P B 1
H38B H 0.571170 0.429699 0.953789 0.185 Uiso 0.732(10) 1 calc R U P B 1
C37 C 0.5601(8) 0.3512(5) 0.8632(5) 0.130(3) Uani 0.732(10) 1 d . U P B 1
H37A H 0.632324 0.327855 0.887386 0.156 Uiso 0.732(10) 1 calc R U P B 1
H37B H 0.507234 0.302885 0.852649 0.156 Uiso 0.732(10) 1 calc R U P B 1
C39 C 0.5261(12) 0.5046(8) 0.8727(7) 0.152(4) Uani 0.732(10) 1 d . U P B 1
H39A H 0.581827 0.543393 0.901168 0.182 Uiso 0.732(10) 1 calc R U P B 1
H39B H 0.455313 0.534639 0.862904 0.182 Uiso 0.732(10) 1 calc R U P B 1
C34 C 0.898(2) 0.6181(18) 0.9031(13) 0.154(7) Uani 0.43(2) 1 d . U P A 1
H34A H 0.964422 0.582579 0.908218 0.184 Uiso 0.43(2) 1 calc R U P A 1
H34B H 0.886166 0.629149 0.947259 0.184 Uiso 0.43(2) 1 calc R U P A 1
C33 C 0.8960(15) 0.7192(14) 0.8526(18) 0.145(7) Uani 0.43(2) 1 d . U P A 1
H33A H 0.921407 0.770123 0.881796 0.174 Uiso 0.43(2) 1 calc R U P A 1
H33B H 0.941188 0.712672 0.821498 0.174 Uiso 0.43(2) 1 calc R U P A 1
C39A C 0.465(2) 0.4886(17) 0.8450(14) 0.127(8) Uani 0.268(10) 1 d D U P B 2
H39C H 0.394232 0.507856 0.814758 0.152 Uiso 0.268(10) 1 calc R U P B 2
H39D H 0.484158 0.525902 0.885414 0.152 Uiso 0.268(10) 1 calc R U P B 2
C38A C 0.4621(16) 0.3912(17) 0.8636(14) 0.137(7) Uani 0.268(10) 1 d D U P B 2
H38C H 0.446485 0.351436 0.824595 0.164 Uiso 0.268(10) 1 calc R U P B 2
H38D H 0.415544 0.378116 0.892911 0.164 Uiso 0.268(10) 1 calc R U P B 2
C37A C 0.5852(18) 0.400(3) 0.9016(12) 0.155(8) Uani 0.268(10) 1 d D U P B 2
H37C H 0.616837 0.348289 0.928725 0.186 Uiso 0.268(10) 1 calc R U P B 2
H37D H 0.605214 0.454235 0.927256 0.186 Uiso 0.268(10) 1 calc R U P B 2
C36A C 0.601(3) 0.402(3) 0.8288(14) 0.119(8) Uani 0.268(10) 1 d D U P B 2
H36C H 0.678542 0.399647 0.829740 0.143 Uiso 0.268(10) 1 calc R U P B 2
H36D H 0.560629 0.354720 0.799692 0.143 Uiso 0.268(10) 1 calc R U P B 2
C32A C 0.800(2) 0.7234(17) 0.8317(15) 0.164(9) Uani 0.57(2) 1 d . U P A 2
H32C H 0.838419 0.743709 0.799326 0.197 Uiso 0.57(2) 1 calc R U P A 2
H32D H 0.743406 0.766258 0.832709 0.197 Uiso 0.57(2) 1 calc R U P A 2
C33A C 0.8703(19) 0.7156(14) 0.8926(11) 0.169(6) Uani 0.57(2) 1 d . U P A 2
H33C H 0.834924 0.703180 0.928058 0.203 Uiso 0.57(2) 1 calc R U P A 2
H33D H 0.920508 0.765429 0.905264 0.203 Uiso 0.57(2) 1 calc R U P A 2
C35A C 0.835(2) 0.5760(14) 0.8421(13) 0.145(7) Uani 0.57(2) 1 d . U P A 2
H35C H 0.816247 0.542285 0.877657 0.174 Uiso 0.57(2) 1 calc R U P A 2
H35D H 0.849107 0.535305 0.808658 0.174 Uiso 0.57(2) 1 calc R U P A 2
C34A C 0.9260(16) 0.6298(16) 0.8693(15) 0.188(7) Uani 0.57(2) 1 d . U P A 2
H34C H 0.963341 0.644826 0.835220 0.226 Uiso 0.57(2) 1 calc R U P A 2
H34D H 0.978302 0.601725 0.907973 0.226 Uiso 0.57(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
Na1 N2 2.362(3) . ?
Na1 N3 2.460(3) . ?
Na1 C4 3.102(3) . ?
Na1 C1 3.109(3) . ?
Na1 C2 2.963(3) . ?
Na1 C3 2.959(3) . ?
Na1 O2 2.332(3) . ?
Na1 O1 2.279(4) . ?
N2 C13 1.335(3) . ?
N2 C12 1.378(3) . ?
N3 C13 1.315(3) . ?
N3 C20 1.410(3) . ?
C13 C14 1.513(3) . ?
C12 C11 1.400(4) . ?
C12 C7 1.410(4) . ?
C20 C21 1.3900 . ?
C20 C25 1.3900 . ?
C21 C22 1.3900 . ?
C21 C26 1.531(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.3900 . ?
C23 H23 0.9300 . ?
C23 C24 1.3900 . ?
C24 H24 0.9300 . ?
C24 C25 1.3900 . ?
C25 C29 1.523(5) . ?
C14 C19 1.3900 . ?
C14 C15 1.3900 . ?
C19 H19 0.9300 . ?
C19 C18 1.3900 . ?
C18 H18 0.9300 . ?
C18 C17 1.3900 . ?
C17 H17 0.9300 . ?
C17 C16 1.3900 . ?
C16 H16 0.9300 . ?
C16 C15 1.3900 . ?
C15 H15 0.9300 . ?
C11 H11 0.9300 . ?
C11 C10 1.371(4) . ?
C7 C8 1.373(4) . ?
C7 N1 1.396(4) . ?
C26 H26 0.9800 . ?
C26 C28 1.526(5) . ?
C26 C27 1.511(5) . ?
C10 H10 0.9300 . ?
C10 C9 1.373(5) . ?
C9 H9 0.9300 . ?
C9 C8 1.374(5) . ?
C8 H8 0.9300 . ?
C29 H29 0.9800 . ?
C29 C30 1.521(6) . ?
C29 C31 1.511(6) . ?
C4 N1 1.4200 . ?
C4 C3 1.4200 . ?
C4 C6 1.479(5) . ?
N1 C1 1.4200 . ?
C1 C2 1.4200 . ?
C1 C5 1.475(5) . ?
C2 H2 0.9800 . ?
C2 C3 1.4200 . ?
C3 H3 0.9800 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
O2 C36 1.387(13) . ?
O2 C39 1.429(13) . ?
O2 C39A 1.48(3) . ?
O2 C36A 1.44(4) . ?
O1 C32 1.41(3) . ?
O1 C35 1.33(3) . ?
O1 C32A 1.47(3) . ?
O1 C35A 1.41(2) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C33 1.51(3) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C34 1.23(3) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 C37 1.446(14) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 C37 1.621(13) . ?
C38 C39 1.380(14) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 C33 1.84(4) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C39A H39C 0.9700 . ?
C39A H39D 0.9700 . ?
C39A C38A 1.520(10) . ?
C38A H38C 0.9700 . ?
C38A H38D 0.9700 . ?
C38A C37A 1.530(10) . ?
C37A H37C 0.9700 . ?
C37A H37D 0.9700 . ?
C37A C36A 1.554(10) . ?
C36A H36C 0.9700 . ?
C36A H36D 0.9700 . ?
C32A H32C 0.9700 . ?
C32A H32D 0.9700 . ?
C32A C33A 1.31(3) . ?
C33A H33C 0.9700 . ?
C33A H33D 0.9700 . ?
C33A C34A 1.61(3) . ?
C35A H35C 0.9700 . ?
C35A H35D 0.9700 . ?
C35A C34A 1.38(3) . ?
C34A H34C 0.9700 . ?
C34A H34D 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
N2 Na1 N3 55.56(8) . . ?
N2 Na1 C4 75.78(8) . . ?
N2 Na1 C1 66.43(8) . . ?
N2 Na1 C2 93.10(9) . . ?
N2 Na1 C3 98.90(8) . . ?
N3 Na1 C4 131.25(9) . . ?
N3 Na1 C1 106.14(9) . . ?
N3 Na1 C2 128.19(11) . . ?
N3 Na1 C3 150.00(9) . . ?
C4 Na1 C1 43.4 . . ?
C2 Na1 C4 44.4 . . ?
C2 Na1 C1 26.9 . . ?
C3 Na1 C4 27.0 . . ?
C3 Na1 C1 44.4 . . ?
C3 Na1 C2 27.7 . . ?
O2 Na1 N2 161.21(12) . . ?
O2 Na1 N3 108.84(11) . . ?
O2 Na1 C4 118.13(11) . . ?
O2 Na1 C1 113.81(11) . . ?
O2 Na1 C2 89.83(10) . . ?
O2 Na1 C3 92.31(11) . . ?
O1 Na1 N2 100.88(12) . . ?
O1 Na1 N3 104.69(12) . . ?
O1 Na1 C4 85.74(14) . . ?
O1 Na1 C1 128.78(14) . . ?
O1 Na1 C2 122.58(14) . . ?
O1 Na1 C3 94.84(14) . . ?
O1 Na1 O2 93.10(14) . . ?
C13 N2 Na1 95.66(17) . . ?
C13 N2 C12 126.0(2) . . ?
C12 N2 Na1 138.32(19) . . ?
C13 N3 Na1 91.78(17) . . ?
C13 N3 C20 122.8(2) . . ?
C20 N3 Na1 138.31(17) . . ?
N2 C13 C14 122.4(2) . . ?
N3 C13 N2 116.2(3) . . ?
N3 C13 C14 121.4(2) . . ?
N2 C12 C11 128.1(3) . . ?
N2 C12 C7 116.3(3) . . ?
C11 C12 C7 115.4(3) . . ?
C21 C20 N3 120.52(17) . . ?
C21 C20 C25 120.0 . . ?
C25 C20 N3 119.35(17) . . ?
C20 C21 C26 120.70(18) . . ?
C22 C21 C20 120.0 . . ?
C22 C21 C26 118.90(18) . . ?
C21 C22 H22 120.0 . . ?
C21 C22 C23 120.0 . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23 120.0 . . ?
C24 C23 C22 120.0 . . ?
C24 C23 H23 120.0 . . ?
C23 C24 H24 120.0 . . ?
C25 C24 C23 120.0 . . ?
C25 C24 H24 120.0 . . ?
C20 C25 C29 121.03(19) . . ?
C24 C25 C20 120.0 . . ?
C24 C25 C29 118.84(18) . . ?
C19 C14 C13 120.34(17) . . ?
C19 C14 C15 120.0 . . ?
C15 C14 C13 119.64(17) . . ?
C14 C19 H19 120.0 . . ?
C18 C19 C14 120.0 . . ?
C18 C19 H19 120.0 . . ?
C19 C18 H18 120.0 . . ?
C19 C18 C17 120.0 . . ?
C17 C18 H18 120.0 . . ?
C18 C17 H17 120.0 . . ?
C16 C17 C18 120.0 . . ?
C16 C17 H17 120.0 . . ?
C17 C16 H16 120.0 . . ?
C17 C16 C15 120.0 . . ?
C15 C16 H16 120.0 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 120.0 . . ?
C16 C15 H15 120.0 . . ?
C12 C11 H11 119.2 . . ?
C10 C11 C12 121.7(3) . . ?
C10 C11 H11 119.2 . . ?
C8 C7 C12 122.3(3) . . ?
C8 C7 N1 119.3(3) . . ?
N1 C7 C12 118.4(3) . . ?
C21 C26 H26 106.6 . . ?
C28 C26 C21 111.5(3) . . ?
C28 C26 H26 106.6 . . ?
C27 C26 C21 114.4(3) . . ?
C27 C26 H26 106.6 . . ?
C27 C26 C28 110.6(4) . . ?
C11 C10 H10 119.2 . . ?
C11 C10 C9 121.5(3) . . ?
C9 C10 H10 119.2 . . ?
C10 C9 H9 120.7 . . ?
C10 C9 C8 118.6(3) . . ?
C8 C9 H9 120.7 . . ?
C7 C8 C9 120.5(3) . . ?
C7 C8 H8 119.7 . . ?
C9 C8 H8 119.7 . . ?
C25 C29 H29 107.2 . . ?
C30 C29 C25 115.1(3) . . ?
C30 C29 H29 107.2 . . ?
C31 C29 C25 110.9(4) . . ?
C31 C29 H29 107.2 . . ?
C31 C29 C30 109.0(4) . . ?
N1 C4 Na1 80.51(10) . . ?
N1 C4 C6 120.5(3) . . ?
C3 C4 Na1 70.89(10) . . ?
C3 C4 N1 108.0 . . ?
C3 C4 C6 131.4(3) . . ?
C6 C4 Na1 113.8(2) . . ?
C7 N1 C4 123.9(2) . . ?
C7 N1 C1 126.2(2) . . ?
C1 N1 C4 108.0 . . ?
N1 C1 Na1 80.24(10) . . ?
N1 C1 C5 120.9(3) . . ?
C2 C1 Na1 70.82(10) . . ?
C2 C1 N1 108.0 . . ?
C2 C1 C5 131.1(3) . . ?
C5 C1 Na1 116.24(19) . . ?
Na1 C2 H2 124.4 . . ?
C1 C2 Na1 82.27(10) . . ?
C1 C2 H2 124.4 . . ?
C1 C2 C3 108.0 . . ?
C3 C2 Na1 75.95(11) . . ?
C3 C2 H2 124.4 . . ?
Na1 C3 H3 124.4 . . ?
C4 C3 Na1 82.14(10) . . ?
C4 C3 H3 124.4 . . ?
C2 C3 Na1 76.31(11) . . ?
C2 C3 C4 108.0 . . ?
C2 C3 H3 124.4 . . ?
C1 C5 H5A 109.5 . . ?
C1 C5 H5B 109.5 . . ?
C1 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C36 O2 Na1 127.1(5) . . ?
C36 O2 C39 110.1(8) . . ?
C39 O2 Na1 122.6(6) . . ?
C39A O2 Na1 124.2(9) . . ?
C36A O2 Na1 134.0(12) . . ?
C36A O2 C39A 101.7(16) . . ?
C32 O1 Na1 114.2(11) . . ?
C35 O1 Na1 129.7(14) . . ?
C35 O1 C32 114.2(18) . . ?
C32A O1 Na1 129.9(10) . . ?
C35A O1 Na1 126.3(11) . . ?
C35A O1 C32A 103.7(15) . . ?
O1 C32 H32A 112.4 . . ?
O1 C32 H32B 112.4 . . ?
O1 C32 C33 96.8(18) . . ?
H32A C32 H32B 109.9 . . ?
C33 C32 H32A 112.4 . . ?
C33 C32 H32B 112.4 . . ?
O1 C35 H35A 106.2 . . ?
O1 C35 H35B 106.2 . . ?
H35A C35 H35B 106.4 . . ?
C34 C35 O1 125(2) . . ?
C34 C35 H35A 106.2 . . ?
C34 C35 H35B 106.2 . . ?
O2 C36 H36A 109.7 . . ?
O2 C36 H36B 109.7 . . ?
O2 C36 C37 109.7(9) . . ?
H36A C36 H36B 108.2 . . ?
C37 C36 H36A 109.7 . . ?
C37 C36 H36B 109.7 . . ?
H38A C38 H38B 108.9 . . ?
C37 C38 H38A 110.9 . . ?
C37 C38 H38B 110.9 . . ?
C39 C38 H38A 110.9 . . ?
C39 C38 H38B 110.9 . . ?
C39 C38 C37 104.2(8) . . ?
C36 C37 C38 103.5(8) . . ?
C36 C37 H37A 111.1 . . ?
C36 C37 H37B 111.1 . . ?
C38 C37 H37A 111.1 . . ?
C38 C37 H37B 111.1 . . ?
H37A C37 H37B 109.0 . . ?
O2 C39 H39A 109.3 . . ?
O2 C39 H39B 109.3 . . ?
C38 C39 O2 111.5(9) . . ?
C38 C39 H39A 109.3 . . ?
C38 C39 H39B 109.3 . . ?
H39A C39 H39B 108.0 . . ?
C35 C34 H34A 113.4 . . ?
C35 C34 H34B 113.4 . . ?
C35 C34 C33 92(2) . . ?
H34A C34 H34B 110.7 . . ?
C33 C34 H34A 113.4 . . ?
C33 C34 H34B 113.4 . . ?
C32 C33 C34 102.4(17) . . ?
C32 C33 H33A 111.3 . . ?
C32 C33 H33B 111.3 . . ?
C34 C33 H33A 111.3 . . ?
C34 C33 H33B 111.3 . . ?
H33A C33 H33B 109.2 . . ?
O2 C39A H39C 111.7 . . ?
O2 C39A H39D 111.7 . . ?
O2 C39A C38A 100.5(15) . . ?
H39C C39A H39D 109.4 . . ?
C38A C39A H39C 111.7 . . ?
C38A C39A H39D 111.7 . . ?
C39A C38A H38C 114.1 . . ?
C39A C38A H38D 114.1 . . ?
C39A C38A C37A 87.5(16) . . ?
H38C C38A H38D 111.3 . . ?
C37A C38A H38C 114.1 . . ?
C37A C38A H38D 114.1 . . ?
C38A C37A H37C 114.6 . . ?
C38A C37A H37D 114.6 . . ?
C38A C37A C36A 84.5(16) . . ?
H37C C37A H37D 111.7 . . ?
C36A C37A H37C 114.6 . . ?
C36A C37A H37D 114.6 . . ?
O2 C36A C37A 96.2(19) . . ?
O2 C36A H36C 112.5 . . ?
O2 C36A H36D 112.5 . . ?
C37A C36A H36C 112.5 . . ?
C37A C36A H36D 112.5 . . ?
H36C C36A H36D 110.0 . . ?
O1 C32A H32C 110.1 . . ?
O1 C32A H32D 110.1 . . ?
H32C C32A H32D 108.4 . . ?
C33A C32A O1 108.1(19) . . ?
C33A C32A H32C 110.1 . . ?
C33A C32A H32D 110.1 . . ?
C32A C33A H33C 113.4 . . ?
C32A C33A H33D 113.4 . . ?
C32A C33A C34A 91(2) . . ?
H33C C33A H33D 110.7 . . ?
C34A C33A H33C 113.4 . . ?
C34A C33A H33D 113.4 . . ?
O1 C35A H35C 111.0 . . ?
O1 C35A H35D 111.0 . . ?
H35C C35A H35D 109.0 . . ?
C34A C35A O1 103.9(17) . . ?
C34A C35A H35C 111.0 . . ?
C34A C35A H35D 111.0 . . ?
C33A C34A H34C 111.4 . . ?
C33A C34A H34D 111.4 . . ?
C35A C34A C33A 102.1(17) . . ?
C35A C34A H34C 111.4 . . ?
C35A C34A H34D 111.4 . . ?
H34C C34A H34D 109.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Na1 N2 C13 N3 9.1(3) . . . . ?
Na1 N2 C13 C14 -168.7(2) . . . . ?
Na1 N2 C12 C11 -149.5(3) . . . . ?
Na1 N2 C12 C7 25.5(4) . . . . ?
Na1 N3 C13 N2 -8.7(3) . . . . ?
Na1 N3 C13 C14 169.1(2) . . . . ?
Na1 N3 C20 C21 -71.5(3) . . . . ?
Na1 N3 C20 C25 104.3(2) . . . . ?
Na1 C4 N1 C7 99.0(2) . . . . ?
Na1 C4 N1 C1 -66.21(10) . . . . ?
Na1 C4 C3 C2 72.78(11) . . . . ?
Na1 C1 C2 C3 -72.44(11) . . . . ?
Na1 C2 C3 C4 -76.87(10) . . . . ?
Na1 O2 C36 C37 168.7(5) . . . . ?
Na1 O2 C39 C38 -175.4(8) . . . . ?
Na1 O2 C39A C38A 163.0(11) . . . . ?
Na1 O2 C36A C37A 149.4(11) . . . . ?
Na1 O1 C32 C33 -168.8(14) . . . . ?
Na1 O1 C35 C34 -168(2) . . . . ?
Na1 O1 C32A C33A 152(2) . . . . ?
Na1 O1 C35A C34A 169.0(13) . . . . ?
N2 C13 C14 C19 56.9(3) . . . . ?
N2 C13 C14 C15 -121.3(2) . . . . ?
N2 C12 C11 C10 176.2(3) . . . . ?
N2 C12 C7 C8 -177.2(3) . . . . ?
N2 C12 C7 N1 0.4(4) . . . . ?
N3 C13 C14 C19 -120.8(2) . . . . ?
N3 C13 C14 C15 60.9(3) . . . . ?
N3 C20 C21 C22 175.8(2) . . . . ?
N3 C20 C21 C26 3.1(3) . . . . ?
N3 C20 C25 C24 -175.8(2) . . . . ?
N3 C20 C25 C29 -0.1(3) . . . . ?
C13 N2 C12 C11 34.3(5) . . . . ?
C13 N2 C12 C7 -150.8(3) . . . . ?
C13 N3 C20 C21 69.7(3) . . . . ?
C13 N3 C20 C25 -114.5(3) . . . . ?
C13 C14 C19 C18 -178.2(2) . . . . ?
C13 C14 C15 C16 178.2(2) . . . . ?
C12 N2 C13 N3 -173.4(3) . . . . ?
C12 N2 C13 C14 8.8(4) . . . . ?
C12 C11 C10 C9 -0.4(6) . . . . ?
C12 C7 C8 C9 1.2(6) . . . . ?
C12 C7 N1 C4 -94.0(3) . . . . ?
C12 C7 N1 C1 68.5(4) . . . . ?
C20 N3 C13 N2 -164.1(2) . . . . ?
C20 N3 C13 C14 13.8(4) . . . . ?
C20 C21 C22 C23 0.0 . . . . ?
C20 C21 C26 C28 85.0(3) . . . . ?
C20 C21 C26 C27 -148.5(3) . . . . ?
C20 C25 C29 C30 142.7(3) . . . . ?
C20 C25 C29 C31 -93.0(4) . . . . ?
C21 C20 C25 C24 0.0 . . . . ?
C21 C20 C25 C29 175.7(3) . . . . ?
C21 C22 C23 C24 0.0 . . . . ?
C22 C21 C26 C28 -87.7(3) . . . . ?
C22 C21 C26 C27 38.8(4) . . . . ?
C22 C23 C24 C25 0.0 . . . . ?
C23 C24 C25 C20 0.0 . . . . ?
C23 C24 C25 C29 -175.8(2) . . . . ?
C24 C25 C29 C30 -41.6(4) . . . . ?
C24 C25 C29 C31 82.8(4) . . . . ?
C25 C20 C21 C22 0.0 . . . . ?
C25 C20 C21 C26 -172.7(2) . . . . ?
C14 C19 C18 C17 0.0 . . . . ?
C19 C14 C15 C16 0.0 . . . . ?
C19 C18 C17 C16 0.0 . . . . ?
C18 C17 C16 C15 0.0 . . . . ?
C17 C16 C15 C14 0.0 . . . . ?
C15 C14 C19 C18 0.0 . . . . ?
C11 C12 C7 C8 -1.6(5) . . . . ?
C11 C12 C7 N1 175.9(3) . . . . ?
C11 C10 C9 C8 -0.1(6) . . . . ?
C7 C12 C11 C10 1.2(5) . . . . ?
C7 N1 C1 Na1 -98.8(2) . . . . ?
C7 N1 C1 C2 -164.8(3) . . . . ?
C7 N1 C1 C5 16.0(3) . . . . ?
C26 C21 C22 C23 172.8(2) . . . . ?
C10 C9 C8 C7 -0.3(6) . . . . ?
C8 C7 N1 C4 83.6(4) . . . . ?
C8 C7 N1 C1 -113.9(3) . . . . ?
C4 N1 C1 Na1 66.02(10) . . . . ?
C4 N1 C1 C2 0.0 . . . . ?
C4 N1 C1 C5 -179.2(3) . . . . ?
N1 C7 C8 C9 -176.3(4) . . . . ?
N1 C4 C3 Na1 -72.78(11) . . . . ?
N1 C4 C3 C2 0.0 . . . . ?
N1 C1 C2 Na1 72.44(11) . . . . ?
N1 C1 C2 C3 0.0 . . . . ?
C1 C2 C3 Na1 76.87(10) . . . . ?
C1 C2 C3 C4 0.0 . . . . ?
C3 C4 N1 C7 165.2(2) . . . . ?
C3 C4 N1 C1 0.0 . . . . ?
C5 C1 C2 Na1 -108.5(3) . . . . ?
C5 C1 C2 C3 179.0(3) . . . . ?
C6 C4 N1 C7 -13.1(4) . . . . ?
C6 C4 N1 C1 -178.3(3) . . . . ?
C6 C4 C3 Na1 105.3(3) . . . . ?
C6 C4 C3 C2 178.1(4) . . . . ?
O2 C36 C37 C38 10.0(12) . . . . ?
O2 C39A C38A C37A 57(2) . . . . ?
O1 C32 C33 C34 -30(2) . . . . ?
O1 C35 C34 C33 -14(3) . . . . ?
O1 C32A C33A C34A 49(3) . . . . ?
O1 C35A C34A C33A 35(3) . . . . ?
C32 O1 C35 C34 -5(4) . . . . ?
C35 O1 C32 C33 25(3) . . . . ?
C35 C34 C33 C32 28(3) . . . . ?
C36 O2 C39 C38 1.0(13) . . . . ?
C37 C38 C39 O2 5.1(14) . . . . ?
C39 O2 C36 C37 -7.5(12) . . . . ?
C39 C38 C37 C36 -9.1(13) . . . . ?
C39A O2 C36A C37A -35(2) . . . . ?
C39A C38A C37A C36A -74(3) . . . . ?
C38A C37A C36A O2 70(3) . . . . ?
C36A O2 C39A C38A -13(2) . . . . ?
C32A O1 C35A C34A -7(2) . . . . ?
C32A C33A C34A C35A -53(3) . . . . ?
C35A O1 C32A C33A -32(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT910_complex1            
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         11 Note  
RESPONSE: This number of missing data will have had no effect on
 the structure that was obtained.
;
# end Validation Reply Form
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_complex3
_database_code_depnum_ccdc_archive 'CCDC 2067413'
loop_
_audit_author_name
_audit_author_address
'Liping Guo'
;Bengbu University
China
;
_audit_update_record             
;
2021-12-15 deposited with the CCDC.	2021-12-20 downloaded from the CCDC.
;
_audit_creation_date             2021-12-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C43 H58 Cl2 N3 O3 Y, C4 H8 O'
_chemical_formula_sum            'C47 H66 Cl2 N3 O4 Y'
_chemical_formula_weight         896.83
_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'
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                   11.362(2)
_cell_length_b                   13.161(3)
_cell_length_c                   17.005(3)
_cell_angle_alpha                93.03(3)
_cell_angle_beta                 95.98(3)
_cell_angle_gamma                110.98(3)
_cell_volume                     2350.2(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9924
_cell_measurement_temperature    300.00
_cell_measurement_theta_max      27.44
_cell_measurement_theta_min      2.89
_shelx_estimated_absorpt_T_max   0.767
_shelx_estimated_absorpt_T_min   0.748
_exptl_absorpt_coefficient_mu    1.398
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5659
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1330 before and 0.0903 after correction.
The Ratio of minimum to maximum transmission is 0.7590.
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    1.267
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             948
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0487
_diffrn_reflns_av_unetI/netI     0.0321
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_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            90047
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.582
_diffrn_reflns_theta_min         3.057
_diffrn_ambient_temperature      300.00
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_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                8742
_reflns_number_total             10520
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'Bruker D8 Venture diffractrometer'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.436
_refine_diff_density_min         -0.602
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     603
_refine_ls_number_reflns         10520
_refine_ls_number_restraints     308
_refine_ls_R_factor_all          0.0796
_refine_ls_R_factor_gt           0.0600
_refine_ls_restrained_S_all      1.073
_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)+(0.0515P)²+3.2798P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1257
_refine_ls_wR_factor_ref         0.1390
_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
 O1A-C1A = O1A-C4A
 1.43 with sigma of 0.01
 C4A-C3A = C3A-C2A = C2A-C1A
 1.54 with sigma of 0.01
 O3-C43A = O3-C43 = O3-C40 = O3-C40A
 1.43 with sigma of 0.01
 C41-C40 = C41A-C40A = C42A-C41A = C42-C41 = C43-C42 = C43A-C42A
 1.54 with sigma of 0.01
 C2B-C1B = C3B-C2B = C4B-C3B
 1.54 with sigma of 0.01
 O1B-C4B = O1B-C1B
 1.43 with sigma of 0.01
 C43A-C41A = C42A-C40A = C40-C42 = C43-C41
 2.515 with sigma of 0.02
 C4A-C2A = C1A-C3A
 2.515 with sigma of 0.02
 C40-C43 = C43A-C40A
 2.336 with sigma of 0.02
 C1A-C4A
 2.336 with sigma of 0.02
 C4B-C2B = C3B-C1B
 2.515 with sigma of 0.02
 C1B-C4B
 2.336 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O1A \\sim C1A \\sim C2A \\sim C3A \\sim C4A \\sim C2B \\sim C1B \\sim O1B \\sim
C3B \\sim C4B: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
4. Rigid body (RIGU) restrains
 C42, C41, C40, C43, O3
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C43A, C42A, C41A, O3, C40A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C1A, O1A, C4A, C2A, C3A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C2B, C3B, O1B, C4B, C1B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
5. Others
 Sof(C40A)=Sof(H40C)=Sof(H40D)=Sof(C41A)=Sof(H41C)=Sof(H41D)=Sof(C42A)=
 Sof(H42C)=Sof(H42D)=Sof(C43A)=Sof(H43C)=Sof(H43D)=1-FVAR(1)
 Sof(C40)=Sof(H40A)=Sof(H40B)=Sof(C41)=Sof(H41A)=Sof(H41B)=Sof(C42)=Sof(H42A)=
 Sof(H42B)=Sof(C43)=Sof(H43A)=Sof(H43B)=FVAR(1)
 Sof(C2B)=Sof(H2BA)=Sof(H2BB)=Sof(C1B)=Sof(H1BA)=Sof(H1BB)=Sof(O1B)=Sof(C3B)=
 Sof(H3BA)=Sof(H3BB)=Sof(C4B)=Sof(H4BA)=Sof(H4BB)=1-FVAR(2)
 Sof(O1A)=Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(C2A)=Sof(H2AA)=Sof(H2AB)=Sof(C3A)=
 Sof(H3AA)=Sof(H3AB)=Sof(C4A)=Sof(H4AA)=Sof(H4AB)=FVAR(2)
6.a Ternary CH refined with riding coordinates:
 C26(H26), C29(H29)
6.b Secondary CH2 refined with riding coordinates:
 C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B), C35(H35A,H35B), C36(H36A,
 H36B), C37(H37A,H37B), C38(H38A,H38B), C39(H39A,H39B), C40(H40A,H40B),
 C40A(H40C,H40D), C41(H41A,H41B), C41A(H41C,H41D), C42(H42A,H42B), C42A(H42C,
 H42D), C43(H43A,H43B), C43A(H43C,H43D), C1A(H1AA,H1AB), C2A(H2AA,H2AB),
 C3A(H3AA,H3AB), C4A(H4AA,H4AB), C2B(H2BA,H2BB), C1B(H1BA,H1BB), C3B(H3BA,H3BB),
  C4B(H4BA,H4BB)
6.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C8(H8), C9(H9), C10(H10), C11(H11), C15(H15), C16(H16),
 C17(H17), C18(H18), C19(H19), C22(H22), C23(H23), C24(H24)
6.d Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C),
 C30(H30A,H30B,H30C), C31(H31A,H31B,H31C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Y1 Y 0.09024(3) 0.55445(2) 0.73306(2) 0.03645(10) Uani 1 1 d . . . . .
Cl1 Cl 0.21942(11) 0.54450(8) 0.86512(5) 0.0645(3) Uani 1 1 d . . . . .
Cl2 Cl -0.06412(9) 0.52497(7) 0.60410(5) 0.0536(2) Uani 1 1 d . . . . .
O1 O 0.2231(2) 0.4752(2) 0.66947(15) 0.0540(6) Uani 1 1 d . . . . .
O2 O -0.0144(3) 0.34920(19) 0.72585(17) 0.0616(7) Uani 1 1 d . . . . .
O3 O -0.0855(3) 0.5155(2) 0.80912(16) 0.0648(7) Uani 1 1 d D . . . .
N3 N 0.0984(2) 0.73859(19) 0.76385(14) 0.0357(5) Uani 1 1 d . . . . .
N2 N 0.2323(2) 0.71439(19) 0.68501(14) 0.0355(5) Uani 1 1 d . . . . .
N1 N 0.4863(3) 0.8992(3) 0.70969(18) 0.0542(7) Uani 1 1 d . . . . .
C1 C 0.5187(4) 0.8758(4) 0.7858(2) 0.0606(10) Uani 1 1 d . . . . .
C2 C 0.5765(4) 0.9740(5) 0.8303(3) 0.0840(15) Uani 1 1 d . . . . .
H2 H 0.607423 0.983790 0.884045 0.101 Uiso 1 1 calc R U . . .
C3 C 0.5816(5) 1.0577(4) 0.7818(4) 0.0908(16) Uani 1 1 d . . . . .
H3 H 0.616581 1.132263 0.797889 0.109 Uiso 1 1 calc R U . . .
C4 C 0.5270(4) 1.0117(4) 0.7076(3) 0.0731(12) Uani 1 1 d . . . . .
C5 C 0.4948(4) 0.7641(4) 0.8070(2) 0.0732(12) Uani 1 1 d . . . . .
H5A H 0.406232 0.728472 0.811610 0.110 Uiso 1 1 calc R U . . .
H5B H 0.544652 0.766736 0.856794 0.110 Uiso 1 1 calc R U . . .
H5C H 0.518001 0.723997 0.766459 0.110 Uiso 1 1 calc R U . . .
C6 C 0.5109(5) 1.0652(4) 0.6351(4) 0.0953(18) Uani 1 1 d . . . . .
H6A H 0.570677 1.060212 0.600540 0.143 Uiso 1 1 calc R U . . .
H6B H 0.525697 1.140674 0.649460 0.143 Uiso 1 1 calc R U . . .
H6C H 0.425989 1.029360 0.608291 0.143 Uiso 1 1 calc R U . . .
C7 C 0.4403(3) 0.8227(3) 0.6405(2) 0.0455(7) Uani 1 1 d . . . . .
C8 C 0.5205(4) 0.8329(4) 0.5828(2) 0.0615(10) Uani 1 1 d . . . . .
H8 H 0.601236 0.887108 0.591480 0.074 Uiso 1 1 calc R U . . .
C9 C 0.4841(4) 0.7651(4) 0.5128(2) 0.0685(12) Uani 1 1 d . . . . .
H9 H 0.540038 0.772881 0.475342 0.082 Uiso 1 1 calc R U . . .
C10 C 0.3634(4) 0.6855(3) 0.4991(2) 0.0577(9) Uani 1 1 d . . . . .
H10 H 0.337023 0.640099 0.451764 0.069 Uiso 1 1 calc R U . . .
C11 C 0.2823(3) 0.6737(3) 0.55578(19) 0.0456(7) Uani 1 1 d . . . . .
H11 H 0.201353 0.619895 0.545806 0.055 Uiso 1 1 calc R U . . .
C12 C 0.3182(3) 0.7402(2) 0.62812(17) 0.0366(6) Uani 1 1 d . . . . .
C13 C 0.1745(3) 0.7799(2) 0.71005(16) 0.0326(6) Uani 1 1 d . . . . .
C14 C 0.1849(3) 0.8837(2) 0.67368(18) 0.0372(6) Uani 1 1 d . . . . .
C15 C 0.2131(4) 0.9821(3) 0.7191(2) 0.0520(8) Uani 1 1 d . . . . .
H15 H 0.229341 0.985895 0.774090 0.062 Uiso 1 1 calc R U . . .
C16 C 0.2171(4) 1.0748(3) 0.6827(3) 0.0684(11) Uani 1 1 d . . . . .
H16 H 0.236675 1.140689 0.713530 0.082 Uiso 1 1 calc R U . . .
C17 C 0.1926(5) 1.0702(3) 0.6017(3) 0.0717(12) Uani 1 1 d . . . . .
H17 H 0.194696 1.132685 0.577825 0.086 Uiso 1 1 calc R U . . .
C18 C 0.1650(4) 0.9740(3) 0.5560(2) 0.0633(10) Uani 1 1 d . . . . .
H18 H 0.148676 0.971123 0.501031 0.076 Uiso 1 1 calc R U . . .
C19 C 0.1614(3) 0.8803(3) 0.59147(19) 0.0468(8) Uani 1 1 d . . . . .
H19 H 0.143276 0.815070 0.560111 0.056 Uiso 1 1 calc R U . . .
C20 C 0.0293(3) 0.7957(2) 0.80138(18) 0.0403(7) Uani 1 1 d . . . . .
C21 C 0.0671(4) 0.8299(3) 0.8834(2) 0.0501(8) Uani 1 1 d . . . . .
C22 C -0.0007(5) 0.8826(4) 0.9219(3) 0.0714(12) Uani 1 1 d . . . . .
H22 H 0.023853 0.906660 0.975575 0.086 Uiso 1 1 calc R U . . .
C23 C -0.1025(5) 0.9001(4) 0.8827(3) 0.0773(13) Uani 1 1 d . . . . .
H23 H -0.145444 0.936380 0.909613 0.093 Uiso 1 1 calc R U . . .
C24 C -0.1406(4) 0.8641(3) 0.8043(3) 0.0653(11) Uani 1 1 d . . . . .
H24 H -0.210712 0.875115 0.778535 0.078 Uiso 1 1 calc R U . . .
C25 C -0.0769(3) 0.8110(3) 0.7614(2) 0.0477(8) Uani 1 1 d . . . . .
C26 C 0.1787(4) 0.8119(3) 0.9285(2) 0.0638(10) Uani 1 1 d . . . . .
H26 H 0.189591 0.749665 0.900221 0.077 Uiso 1 1 calc R U . . .
C27 C 0.1603(6) 0.7846(5) 1.0142(3) 0.0969(17) Uani 1 1 d . . . . .
H27A H 0.226650 0.761103 1.036009 0.145 Uiso 1 1 calc R U . . .
H27B H 0.079269 0.727282 1.014466 0.145 Uiso 1 1 calc R U . . .
H27C H 0.163673 0.848526 1.045795 0.145 Uiso 1 1 calc R U . . .
C28 C 0.3007(5) 0.9096(5) 0.9306(3) 0.1008(18) Uani 1 1 d . . . . .
H28A H 0.289238 0.973993 0.951775 0.151 Uiso 1 1 calc R U . . .
H28B H 0.322700 0.918774 0.877763 0.151 Uiso 1 1 calc R U . . .
H28C H 0.367743 0.898055 0.963690 0.151 Uiso 1 1 calc R U . . .
C29 C -0.1278(3) 0.7721(3) 0.6748(2) 0.0530(8) Uani 1 1 d . . . . .
H29 H -0.070803 0.740869 0.652393 0.064 Uiso 1 1 calc R U . . .
C30 C -0.2608(4) 0.6837(4) 0.6655(3) 0.0814(14) Uani 1 1 d . . . . .
H30A H -0.259292 0.624751 0.695989 0.122 Uiso 1 1 calc R U . . .
H30B H -0.287475 0.656677 0.610475 0.122 Uiso 1 1 calc R U . . .
H30C H -0.319264 0.714082 0.684083 0.122 Uiso 1 1 calc R U . . .
C31 C -0.1313(4) 0.8672(4) 0.6277(3) 0.0748(12) Uani 1 1 d . . . . .
H31A H -0.152960 0.842450 0.572096 0.112 Uiso 1 1 calc R U . . .
H31B H -0.049262 0.925056 0.636501 0.112 Uiso 1 1 calc R U . . .
H31C H -0.193813 0.893684 0.644880 0.112 Uiso 1 1 calc R U . . .
C32 C 0.3534(5) 0.4928(6) 0.6967(4) 0.1011(19) Uani 1 1 d . . . . .
H32A H 0.361297 0.474873 0.751085 0.121 Uiso 1 1 calc R U . . .
H32B H 0.405775 0.569142 0.695251 0.121 Uiso 1 1 calc R U . . .
C33 C 0.3957(6) 0.4248(6) 0.6461(4) 0.116(2) Uani 1 1 d . . . . .
H33A H 0.390905 0.358182 0.669818 0.139 Uiso 1 1 calc R U . . .
H33B H 0.482418 0.463338 0.636467 0.139 Uiso 1 1 calc R U . . .
C34 C 0.3046(6) 0.3998(5) 0.5703(3) 0.0974(18) Uani 1 1 d . . . . .
H34A H 0.334837 0.455416 0.534186 0.117 Uiso 1 1 calc R U . . .
H34B H 0.292746 0.329069 0.543811 0.117 Uiso 1 1 calc R U . . .
C35 C 0.1838(5) 0.4001(4) 0.5981(2) 0.0700(12) Uani 1 1 d . . . . .
H35A H 0.135385 0.424504 0.558079 0.084 Uiso 1 1 calc R U . . .
H35B H 0.131657 0.327448 0.609572 0.084 Uiso 1 1 calc R U . . .
C36 C 0.0270(7) 0.2873(4) 0.7819(4) 0.111(2) Uani 1 1 d . . . . .
H36A H 0.018473 0.310828 0.835313 0.133 Uiso 1 1 calc R U . . .
H36B H 0.115632 0.298497 0.779511 0.133 Uiso 1 1 calc R U . . .
C37 C -0.0524(6) 0.1710(4) 0.7618(4) 0.0996(18) Uani 1 1 d . . . . .
H37A H -0.118557 0.147653 0.795917 0.119 Uiso 1 1 calc R U . . .
H37B H -0.001359 0.125799 0.767085 0.119 Uiso 1 1 calc R U . . .
C38 C -0.1080(5) 0.1644(4) 0.6781(4) 0.0949(17) Uani 1 1 d . . . . .
H38A H -0.191769 0.107252 0.667634 0.114 Uiso 1 1 calc R U . . .
H38B H -0.054102 0.149350 0.642058 0.114 Uiso 1 1 calc R U . . .
C39 C -0.1159(5) 0.2738(4) 0.6685(4) 0.0937(17) Uani 1 1 d . . . . .
H39A H -0.103755 0.293427 0.614902 0.112 Uiso 1 1 calc R U . . .
H39B H -0.197925 0.274050 0.679329 0.112 Uiso 1 1 calc R U . . .
C40 C -0.0759(7) 0.5392(8) 0.8934(3) 0.090(2) Uani 0.762(13) 1 d D . P A 1
H40A H -0.008887 0.609335 0.910778 0.108 Uiso 0.762(13) 1 calc R U P A 1
H40B H -0.056255 0.483384 0.920968 0.108 Uiso 0.762(13) 1 calc R U P A 1
C40A C -0.082(2) 0.471(3) 0.8846(12) 0.095(8) Uani 0.238(13) 1 d D . P A 2
H40C H -0.005092 0.513901 0.919676 0.114 Uiso 0.238(13) 1 calc R U P A 2
H40D H -0.086527 0.395799 0.877747 0.114 Uiso 0.238(13) 1 calc R U P A 2
C41 C -0.2003(9) 0.5414(12) 0.9111(7) 0.140(5) Uani 0.762(13) 1 d D . P A 1
H41A H -0.196924 0.616007 0.918545 0.168 Uiso 0.762(13) 1 calc R U P A 1
H41B H -0.223927 0.505967 0.958745 0.168 Uiso 0.762(13) 1 calc R U P A 1
C41A C -0.201(3) 0.477(3) 0.9173(15) 0.124(13) Uani 0.238(13) 1 d D . P A 2
H41C H -0.178567 0.513252 0.970896 0.149 Uiso 0.238(13) 1 calc R U P A 2
H41D H -0.263955 0.404648 0.917770 0.149 Uiso 0.238(13) 1 calc R U P A 2
C42 C -0.2966(8) 0.4781(13) 0.8375(6) 0.151(5) Uani 0.762(13) 1 d D . P A 1
H42A H -0.361188 0.413363 0.852275 0.181 Uiso 0.762(13) 1 calc R U P A 1
H42B H -0.337751 0.523968 0.813372 0.181 Uiso 0.762(13) 1 calc R U P A 1
C42A C -0.251(3) 0.545(2) 0.8597(13) 0.085(7) Uani 0.238(13) 1 d D . P A 2
H42C H -0.343460 0.518204 0.852414 0.102 Uiso 0.238(13) 1 calc R U P A 2
H42D H -0.218362 0.621808 0.879149 0.102 Uiso 0.238(13) 1 calc R U P A 2
C43 C -0.2181(5) 0.4469(9) 0.7809(4) 0.097(3) Uani 0.762(13) 1 d D . P A 1
H43A H -0.230494 0.370125 0.781432 0.117 Uiso 0.762(13) 1 calc R U P A 1
H43B H -0.241959 0.460474 0.727129 0.117 Uiso 0.762(13) 1 calc R U P A 1
C43A C -0.2005(14) 0.526(2) 0.7824(8) 0.073(5) Uani 0.238(13) 1 d D . P A 2
H43C H -0.258434 0.460653 0.750745 0.088 Uiso 0.238(13) 1 calc R U P A 2
H43D H -0.187071 0.588178 0.751166 0.088 Uiso 0.238(13) 1 calc R U P A 2
O1A O 0.400(2) 0.2940(17) 0.8627(11) 0.186(4) Uani 0.393(7) 1 d D U P B 1
C1A C 0.394(2) 0.3809(15) 0.9147(12) 0.185(4) Uani 0.393(7) 1 d D U P B 1
H1AA H 0.308947 0.377647 0.919592 0.222 Uiso 0.393(7) 1 calc R U P B 1
H1AB H 0.448425 0.453217 0.903652 0.222 Uiso 0.393(7) 1 calc R U P B 1
C2A C 0.453(2) 0.3350(19) 0.9824(13) 0.184(4) Uani 0.393(7) 1 d D U P B 1
H2AA H 0.457080 0.374053 1.033247 0.221 Uiso 0.393(7) 1 calc R U P B 1
H2AB H 0.537024 0.337970 0.974363 0.221 Uiso 0.393(7) 1 calc R U P B 1
C3A C 0.357(3) 0.2142(18) 0.9767(13) 0.192(4) Uani 0.393(7) 1 d D U P B 1
H3AA H 0.398586 0.165042 0.993568 0.230 Uiso 0.393(7) 1 calc R U P B 1
H3AB H 0.288037 0.207575 1.008071 0.230 Uiso 0.393(7) 1 calc R U P B 1
C4A C 0.308(3) 0.1924(16) 0.8867(13) 0.191(4) Uani 0.393(7) 1 d D U P B 1
H4AA H 0.316723 0.127336 0.862762 0.229 Uiso 0.393(7) 1 calc R U P B 1
H4AB H 0.220651 0.187818 0.875262 0.229 Uiso 0.393(7) 1 calc R U P B 1
C2B C 0.4651(16) 0.2542(17) 0.9591(8) 0.185(4) Uani 0.607(7) 1 d D U P B 2
H2BA H 0.552781 0.304730 0.968604 0.222 Uiso 0.607(7) 1 calc R U P B 2
H2BB H 0.457500 0.189022 0.985505 0.222 Uiso 0.607(7) 1 calc R U P B 2
C1B C 0.4187(16) 0.2269(19) 0.8719(8) 0.188(4) Uani 0.607(7) 1 d D U P B 2
H1BA H 0.484301 0.267125 0.840927 0.225 Uiso 0.607(7) 1 calc R U P B 2
H1BB H 0.395369 0.149265 0.857203 0.225 Uiso 0.607(7) 1 calc R U P B 2
O1B O 0.3069(14) 0.2586(13) 0.8577(7) 0.190(3) Uani 0.607(7) 1 d D U P B 2
C3B C 0.3711(16) 0.3092(15) 0.9869(9) 0.186(4) Uani 0.607(7) 1 d D U P B 2
H3BA H 0.357669 0.297958 1.041640 0.223 Uiso 0.607(7) 1 calc R U P B 2
H3BB H 0.402838 0.387007 0.981176 0.223 Uiso 0.607(7) 1 calc R U P B 2
C4B C 0.2491(13) 0.2486(16) 0.9298(8) 0.190(4) Uani 0.607(7) 1 d D U P B 2
H4BA H 0.208870 0.172986 0.940287 0.228 Uiso 0.607(7) 1 calc R U P B 2
H4BB H 0.188495 0.285054 0.929991 0.228 Uiso 0.607(7) 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
Y1 Cl1 2.5876(12) . ?
Y1 Cl2 2.5801(12) . ?
Y1 O1 2.425(2) . ?
Y1 O2 2.522(3) . ?
Y1 O3 2.408(3) . ?
Y1 N3 2.419(2) . ?
Y1 N2 2.393(3) . ?
O1 C32 1.435(6) . ?
O1 C35 1.447(4) . ?
O2 C36 1.433(5) . ?
O2 C39 1.453(5) . ?
O3 C40 1.435(6) . ?
O3 C40A 1.443(9) . ?
O3 C43 1.465(6) . ?
O3 C43A 1.397(9) . ?
N3 C13 1.327(4) . ?
N3 C20 1.436(4) . ?
N2 C12 1.413(4) . ?
N2 C13 1.334(4) . ?
N1 C1 1.389(5) . ?
N1 C4 1.388(5) . ?
N1 C7 1.429(5) . ?
C1 C2 1.364(6) . ?
C1 C5 1.468(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.398(8) . ?
C3 H3 0.9300 . ?
C3 C4 1.354(7) . ?
C4 C6 1.477(7) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 C8 1.387(5) . ?
C7 C12 1.409(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.380(6) . ?
C9 H9 0.9300 . ?
C9 C10 1.382(6) . ?
C10 H10 0.9300 . ?
C10 C11 1.379(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.405(4) . ?
C13 C14 1.501(4) . ?
C14 C15 1.386(5) . ?
C14 C19 1.391(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.385(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.370(6) . ?
C17 H17 0.9300 . ?
C17 C18 1.367(6) . ?
C18 H18 0.9300 . ?
C18 C19 1.391(5) . ?
C19 H19 0.9300 . ?
C20 C21 1.415(4) . ?
C20 C25 1.406(5) . ?
C21 C22 1.394(5) . ?
C21 C26 1.511(6) . ?
C22 H22 0.9300 . ?
C22 C23 1.372(7) . ?
C23 H23 0.9300 . ?
C23 C24 1.362(6) . ?
C24 H24 0.9300 . ?
C24 C25 1.401(5) . ?
C25 C29 1.515(5) . ?
C26 H26 0.9800 . ?
C26 C27 1.537(6) . ?
C26 C28 1.512(7) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29 0.9800 . ?
C29 C30 1.528(6) . ?
C29 C31 1.531(6) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C33 1.444(7) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C34 1.509(9) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 C35 1.500(7) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 C37 1.471(7) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 C38 1.481(8) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 C39 1.490(7) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 C41 1.485(8) . ?
C40A H40C 0.9700 . ?
C40A H40D 0.9700 . ?
C40A C41A 1.537(10) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 C42 1.552(9) . ?
C41A H41C 0.9700 . ?
C41A H41D 0.9700 . ?
C41A C42A 1.558(10) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 C43 1.513(8) . ?
C42A H42C 0.9700 . ?
C42A H42D 0.9700 . ?
C42A C43A 1.531(10) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C43A H43C 0.9700 . ?
C43A H43D 0.9700 . ?
O1A C1A 1.429(10) . ?
O1A C4A 1.479(10) . ?
C1A H1AA 0.9700 . ?
C1A H1AB 0.9700 . ?
C1A C2A 1.526(10) . ?
C2A H2AA 0.9700 . ?
C2A H2AB 0.9700 . ?
C2A C3A 1.564(10) . ?
C3A H3AA 0.9700 . ?
C3A H3AB 0.9700 . ?
C3A C4A 1.548(10) . ?
C4A H4AA 0.9700 . ?
C4A H4AB 0.9700 . ?
C2B H2BA 0.9700 . ?
C2B H2BB 0.9700 . ?
C2B C1B 1.500(9) . ?
C2B C3B 1.585(9) . ?
C1B H1BA 0.9700 . ?
C1B H1BB 0.9700 . ?
C1B O1B 1.474(9) . ?
O1B C4B 1.440(9) . ?
C3B H3BA 0.9700 . ?
C3B H3BB 0.9700 . ?
C3B C4B 1.532(10) . ?
C4B H4BA 0.9700 . ?
C4B H4BB 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
Cl2 Y1 Cl1 168.82(3) . . ?
O1 Y1 Cl1 85.70(7) . . ?
O1 Y1 Cl2 92.86(7) . . ?
O1 Y1 O2 71.95(9) . . ?
O2 Y1 Cl1 87.24(8) . . ?
O2 Y1 Cl2 81.78(8) . . ?
O3 Y1 Cl1 84.88(8) . . ?
O3 Y1 Cl2 89.89(8) . . ?
O3 Y1 O1 144.15(9) . . ?
O3 Y1 O2 73.11(10) . . ?
O3 Y1 N3 80.65(9) . . ?
N3 Y1 Cl1 96.06(7) . . ?
N3 Y1 Cl2 92.83(7) . . ?
N3 Y1 O1 134.78(9) . . ?
N3 Y1 O2 153.17(9) . . ?
N2 Y1 Cl1 101.92(7) . . ?
N2 Y1 Cl2 88.73(7) . . ?
N2 Y1 O1 80.31(9) . . ?
N2 Y1 O2 150.07(9) . . ?
N2 Y1 O3 135.51(9) . . ?
N2 Y1 N3 55.02(8) . . ?
C32 O1 Y1 126.1(3) . . ?
C32 O1 C35 108.0(3) . . ?
C35 O1 Y1 125.8(2) . . ?
C36 O2 Y1 121.5(3) . . ?
C36 O2 C39 108.5(3) . . ?
C39 O2 Y1 129.9(3) . . ?
C40 O3 Y1 125.8(3) . . ?
C40 O3 C43 107.2(4) . . ?
C40A O3 Y1 121.3(7) . . ?
C43 O3 Y1 126.1(3) . . ?
C43A O3 Y1 123.8(6) . . ?
C43A O3 C40A 114.8(9) . . ?
C13 N3 Y1 93.80(17) . . ?
C13 N3 C20 123.4(2) . . ?
C20 N3 Y1 140.28(19) . . ?
C12 N2 Y1 138.10(19) . . ?
C13 N2 Y1 94.76(17) . . ?
C13 N2 C12 124.0(2) . . ?
C1 N1 C7 125.9(3) . . ?
C4 N1 C1 109.4(3) . . ?
C4 N1 C7 123.7(3) . . ?
N1 C1 C5 123.1(4) . . ?
C2 C1 N1 106.2(4) . . ?
C2 C1 C5 130.6(4) . . ?
C1 C2 H2 125.5 . . ?
C1 C2 C3 108.9(5) . . ?
C3 C2 H2 125.5 . . ?
C2 C3 H3 125.8 . . ?
C4 C3 C2 108.4(4) . . ?
C4 C3 H3 125.8 . . ?
N1 C4 C6 123.7(4) . . ?
C3 C4 N1 107.1(4) . . ?
C3 C4 C6 129.2(5) . . ?
C1 C5 H5A 109.5 . . ?
C1 C5 H5B 109.5 . . ?
C1 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 N1 117.4(3) . . ?
C8 C7 C12 119.4(3) . . ?
C12 C7 N1 123.2(3) . . ?
C7 C8 H8 119.0 . . ?
C9 C8 C7 122.1(4) . . ?
C9 C8 H8 119.0 . . ?
C8 C9 H9 120.4 . . ?
C8 C9 C10 119.2(3) . . ?
C10 C9 H9 120.4 . . ?
C9 C10 H10 120.1 . . ?
C11 C10 C9 119.8(4) . . ?
C11 C10 H10 120.1 . . ?
C10 C11 H11 119.0 . . ?
C10 C11 C12 122.1(3) . . ?
C12 C11 H11 119.0 . . ?
C7 C12 N2 125.0(3) . . ?
C11 C12 N2 117.4(3) . . ?
C11 C12 C7 117.5(3) . . ?
N3 C13 N2 113.3(2) . . ?
N3 C13 C14 124.0(3) . . ?
N2 C13 C14 122.4(3) . . ?
C15 C14 C13 122.5(3) . . ?
C15 C14 C19 118.8(3) . . ?
C19 C14 C13 118.7(3) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 C14 120.2(3) . . ?
C16 C15 H15 119.9 . . ?
C15 C16 H16 119.8 . . ?
C17 C16 C15 120.5(4) . . ?
C17 C16 H16 119.8 . . ?
C16 C17 H17 119.9 . . ?
C18 C17 C16 120.1(4) . . ?
C18 C17 H17 119.9 . . ?
C17 C18 H18 119.9 . . ?
C17 C18 C19 120.2(4) . . ?
C19 C18 H18 119.9 . . ?
C14 C19 H19 119.9 . . ?
C18 C19 C14 120.2(3) . . ?
C18 C19 H19 119.9 . . ?
C21 C20 N3 116.8(3) . . ?
C25 C20 N3 122.7(3) . . ?
C25 C20 C21 120.3(3) . . ?
C20 C21 C26 121.6(3) . . ?
C22 C21 C20 118.1(4) . . ?
C22 C21 C26 120.4(3) . . ?
C21 C22 H22 119.1 . . ?
C23 C22 C21 121.8(4) . . ?
C23 C22 H22 119.1 . . ?
C22 C23 H23 120.1 . . ?
C24 C23 C22 119.7(4) . . ?
C24 C23 H23 120.1 . . ?
C23 C24 H24 119.1 . . ?
C23 C24 C25 121.8(4) . . ?
C25 C24 H24 119.1 . . ?
C20 C25 C29 123.9(3) . . ?
C24 C25 C20 118.2(3) . . ?
C24 C25 C29 117.9(4) . . ?
C21 C26 H26 107.5 . . ?
C21 C26 C27 113.9(4) . . ?
C21 C26 C28 111.8(4) . . ?
C27 C26 H26 107.5 . . ?
C28 C26 H26 107.5 . . ?
C28 C26 C27 108.3(4) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C25 C29 H29 108.2 . . ?
C25 C29 C30 111.5(3) . . ?
C25 C29 C31 111.1(3) . . ?
C30 C29 H29 108.2 . . ?
C30 C29 C31 109.3(4) . . ?
C31 C29 H29 108.2 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O1 C32 H32A 109.8 . . ?
O1 C32 H32B 109.8 . . ?
O1 C32 C33 109.2(5) . . ?
H32A C32 H32B 108.3 . . ?
C33 C32 H32A 109.8 . . ?
C33 C32 H32B 109.8 . . ?
C32 C33 H33A 111.0 . . ?
C32 C33 H33B 111.0 . . ?
C32 C33 C34 104.0(5) . . ?
H33A C33 H33B 109.0 . . ?
C34 C33 H33A 111.0 . . ?
C34 C33 H33B 111.0 . . ?
C33 C34 H34A 111.1 . . ?
C33 C34 H34B 111.1 . . ?
H34A C34 H34B 109.1 . . ?
C35 C34 C33 103.3(4) . . ?
C35 C34 H34A 111.1 . . ?
C35 C34 H34B 111.1 . . ?
O1 C35 C34 105.4(4) . . ?
O1 C35 H35A 110.7 . . ?
O1 C35 H35B 110.7 . . ?
C34 C35 H35A 110.7 . . ?
C34 C35 H35B 110.7 . . ?
H35A C35 H35B 108.8 . . ?
O2 C36 H36A 110.0 . . ?
O2 C36 H36B 110.0 . . ?
O2 C36 C37 108.3(5) . . ?
H36A C36 H36B 108.4 . . ?
C37 C36 H36A 110.0 . . ?
C37 C36 H36B 110.0 . . ?
C36 C37 H37A 110.9 . . ?
C36 C37 H37B 110.9 . . ?
C36 C37 C38 104.4(4) . . ?
H37A C37 H37B 108.9 . . ?
C38 C37 H37A 110.9 . . ?
C38 C37 H37B 110.9 . . ?
C37 C38 H38A 110.8 . . ?
C37 C38 H38B 110.8 . . ?
C37 C38 C39 104.9(4) . . ?
H38A C38 H38B 108.8 . . ?
C39 C38 H38A 110.8 . . ?
C39 C38 H38B 110.8 . . ?
O2 C39 C38 105.2(4) . . ?
O2 C39 H39A 110.7 . . ?
O2 C39 H39B 110.7 . . ?
C38 C39 H39A 110.7 . . ?
C38 C39 H39B 110.7 . . ?
H39A C39 H39B 108.8 . . ?
O3 C40 H40A 110.2 . . ?
O3 C40 H40B 110.2 . . ?
O3 C40 C41 107.6(6) . . ?
H40A C40 H40B 108.5 . . ?
C41 C40 H40A 110.2 . . ?
C41 C40 H40B 110.2 . . ?
O3 C40A H40C 111.1 . . ?
O3 C40A H40D 111.1 . . ?
O3 C40A C41A 103.4(9) . . ?
H40C C40A H40D 109.0 . . ?
C41A C40A H40C 111.1 . . ?
C41A C40A H40D 111.1 . . ?
C40 C41 H41A 110.7 . . ?
C40 C41 H41B 110.7 . . ?
C40 C41 C42 105.1(6) . . ?
H41A C41 H41B 108.8 . . ?
C42 C41 H41A 110.7 . . ?
C42 C41 H41B 110.7 . . ?
C40A C41A H41C 110.7 . . ?
C40A C41A H41D 110.7 . . ?
C40A C41A C42A 105.2(10) . . ?
H41C C41A H41D 108.8 . . ?
C42A C41A H41C 110.7 . . ?
C42A C41A H41D 110.7 . . ?
C41 C42 H42A 110.7 . . ?
C41 C42 H42B 110.7 . . ?
H42A C42 H42B 108.8 . . ?
C43 C42 C41 105.2(6) . . ?
C43 C42 H42A 110.7 . . ?
C43 C42 H42B 110.7 . . ?
C41A C42A H42C 111.2 . . ?
C41A C42A H42D 111.2 . . ?
H42C C42A H42D 109.1 . . ?
C43A C42A C41A 102.9(10) . . ?
C43A C42A H42C 111.2 . . ?
C43A C42A H42D 111.2 . . ?
O3 C43 C42 105.9(6) . . ?
O3 C43 H43A 110.6 . . ?
O3 C43 H43B 110.6 . . ?
C42 C43 H43A 110.6 . . ?
C42 C43 H43B 110.6 . . ?
H43A C43 H43B 108.7 . . ?
O3 C43A C42A 103.1(10) . . ?
O3 C43A H43C 111.2 . . ?
O3 C43A H43D 111.2 . . ?
C42A C43A H43C 111.2 . . ?
C42A C43A H43D 111.2 . . ?
H43C C43A H43D 109.1 . . ?
C1A O1A C4A 105.8(12) . . ?
O1A C1A H1AA 114.1 . . ?
O1A C1A H1AB 114.1 . . ?
O1A C1A C2A 87.6(15) . . ?
H1AA C1A H1AB 111.2 . . ?
C2A C1A H1AA 114.1 . . ?
C2A C1A H1AB 114.1 . . ?
C1A C2A H2AA 111.3 . . ?
C1A C2A H2AB 111.3 . . ?
C1A C2A C3A 102.1(10) . . ?
H2AA C2A H2AB 109.2 . . ?
C3A C2A H2AA 111.3 . . ?
C3A C2A H2AB 111.3 . . ?
C2A C3A H3AA 111.5 . . ?
C2A C3A H3AB 111.5 . . ?
H3AA C3A H3AB 109.3 . . ?
C4A C3A C2A 101.2(10) . . ?
C4A C3A H3AA 111.5 . . ?
C4A C3A H3AB 111.5 . . ?
O1A C4A C3A 97.0(13) . . ?
O1A C4A H4AA 112.4 . . ?
O1A C4A H4AB 112.4 . . ?
C3A C4A H4AA 112.4 . . ?
C3A C4A H4AB 112.4 . . ?
H4AA C4A H4AB 109.9 . . ?
H2BA C2B H2BB 109.3 . . ?
C1B C2B H2BA 111.5 . . ?
C1B C2B H2BB 111.5 . . ?
C1B C2B C3B 101.5(8) . . ?
C3B C2B H2BA 111.5 . . ?
C3B C2B H2BB 111.5 . . ?
C2B C1B H1BA 110.5 . . ?
C2B C1B H1BB 110.5 . . ?
H1BA C1B H1BB 108.7 . . ?
O1B C1B C2B 106.0(9) . . ?
O1B C1B H1BA 110.5 . . ?
O1B C1B H1BB 110.5 . . ?
C4B O1B C1B 107.6(10) . . ?
C2B C3B H3BA 111.3 . . ?
C2B C3B H3BB 111.3 . . ?
H3BA C3B H3BB 109.2 . . ?
C4B C3B C2B 102.3(9) . . ?
C4B C3B H3BA 111.3 . . ?
C4B C3B H3BB 111.3 . . ?
O1B C4B C3B 97.0(10) . . ?
O1B C4B H4BA 112.4 . . ?
O1B C4B H4BB 112.4 . . ?
C3B C4B H4BA 112.4 . . ?
C3B C4B H4BB 112.4 . . ?
H4BA C4B H4BB 109.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Y1 O1 C32 C33 175.5(4) . . . . ?
Y1 O1 C35 C34 164.5(3) . . . . ?
Y1 O2 C36 C37 180.0(4) . . . . ?
Y1 O2 C39 C38 161.7(3) . . . . ?
Y1 O3 C40 C41 159.2(7) . . . . ?
Y1 O3 C40A C41A 171.1(18) . . . . ?
Y1 O3 C43 C42 -161.0(6) . . . . ?
Y1 O3 C43A C42A -154.9(12) . . . . ?
Y1 N3 C13 N2 -16.9(2) . . . . ?
Y1 N3 C13 C14 156.7(2) . . . . ?
Y1 N3 C20 C21 91.7(4) . . . . ?
Y1 N3 C20 C25 -83.8(4) . . . . ?
Y1 N2 C12 C7 -136.9(3) . . . . ?
Y1 N2 C12 C11 38.5(4) . . . . ?
Y1 N2 C13 N3 17.1(2) . . . . ?
Y1 N2 C13 C14 -156.6(2) . . . . ?
O1 C32 C33 C34 21.6(8) . . . . ?
O2 C36 C37 C38 19.4(7) . . . . ?
O3 C40 C41 C42 19.6(13) . . . . ?
O3 C40A C41A C42A -9(3) . . . . ?
N3 C13 C14 C15 54.9(4) . . . . ?
N3 C13 C14 C19 -123.1(3) . . . . ?
N3 C20 C21 C22 -178.1(3) . . . . ?
N3 C20 C21 C26 2.7(5) . . . . ?
N3 C20 C25 C24 177.5(3) . . . . ?
N3 C20 C25 C29 -1.7(5) . . . . ?
N2 C13 C14 C15 -132.1(3) . . . . ?
N2 C13 C14 C19 50.0(4) . . . . ?
N1 C1 C2 C3 -0.9(5) . . . . ?
N1 C7 C8 C9 -178.3(4) . . . . ?
N1 C7 C12 N2 -7.6(5) . . . . ?
N1 C7 C12 C11 177.0(3) . . . . ?
C1 N1 C4 C3 -1.3(5) . . . . ?
C1 N1 C4 C6 178.4(4) . . . . ?
C1 N1 C7 C8 -110.4(4) . . . . ?
C1 N1 C7 C12 70.7(5) . . . . ?
C1 C2 C3 C4 0.1(6) . . . . ?
C2 C3 C4 N1 0.7(6) . . . . ?
C2 C3 C4 C6 -178.9(5) . . . . ?
C4 N1 C1 C2 1.3(5) . . . . ?
C4 N1 C1 C5 -176.8(4) . . . . ?
C4 N1 C7 C8 57.2(5) . . . . ?
C4 N1 C7 C12 -121.6(4) . . . . ?
C5 C1 C2 C3 177.1(5) . . . . ?
C7 N1 C1 C2 170.5(4) . . . . ?
C7 N1 C1 C5 -7.7(6) . . . . ?
C7 N1 C4 C3 -170.7(4) . . . . ?
C7 N1 C4 C6 8.9(7) . . . . ?
C7 C8 C9 C10 1.0(6) . . . . ?
C8 C7 C12 N2 173.6(3) . . . . ?
C8 C7 C12 C11 -1.8(5) . . . . ?
C8 C9 C10 C11 -1.2(6) . . . . ?
C9 C10 C11 C12 -0.1(6) . . . . ?
C10 C11 C12 N2 -174.1(3) . . . . ?
C10 C11 C12 C7 1.6(5) . . . . ?
C12 N2 C13 N3 -179.8(3) . . . . ?
C12 N2 C13 C14 6.5(4) . . . . ?
C12 C7 C8 C9 0.6(6) . . . . ?
C13 N3 C20 C21 -111.8(3) . . . . ?
C13 N3 C20 C25 72.7(4) . . . . ?
C13 N2 C12 C7 68.8(4) . . . . ?
C13 N2 C12 C11 -115.8(3) . . . . ?
C13 C14 C15 C16 -177.7(3) . . . . ?
C13 C14 C19 C18 177.4(3) . . . . ?
C14 C15 C16 C17 0.4(7) . . . . ?
C15 C14 C19 C18 -0.7(5) . . . . ?
C15 C16 C17 C18 -0.6(7) . . . . ?
C16 C17 C18 C19 0.2(7) . . . . ?
C17 C18 C19 C14 0.5(6) . . . . ?
C19 C14 C15 C16 0.3(5) . . . . ?
C20 N3 C13 N2 177.9(3) . . . . ?
C20 N3 C13 C14 -8.5(4) . . . . ?
C20 C21 C22 C23 1.0(6) . . . . ?
C20 C21 C26 C27 -143.8(4) . . . . ?
C20 C21 C26 C28 93.0(4) . . . . ?
C20 C25 C29 C30 114.9(4) . . . . ?
C20 C25 C29 C31 -122.9(4) . . . . ?
C21 C20 C25 C24 2.2(5) . . . . ?
C21 C20 C25 C29 -177.0(3) . . . . ?
C21 C22 C23 C24 0.9(7) . . . . ?
C22 C21 C26 C27 37.1(6) . . . . ?
C22 C21 C26 C28 -86.1(5) . . . . ?
C22 C23 C24 C25 -1.2(7) . . . . ?
C23 C24 C25 C20 -0.3(6) . . . . ?
C23 C24 C25 C29 178.9(4) . . . . ?
C24 C25 C29 C30 -64.4(5) . . . . ?
C24 C25 C29 C31 57.9(5) . . . . ?
C25 C20 C21 C22 -2.5(5) . . . . ?
C25 C20 C21 C26 178.3(3) . . . . ?
C26 C21 C22 C23 -179.9(4) . . . . ?
C32 O1 C35 C34 -16.6(5) . . . . ?
C32 C33 C34 C35 -30.8(7) . . . . ?
C33 C34 C35 O1 29.2(5) . . . . ?
C35 O1 C32 C33 -3.3(7) . . . . ?
C36 O2 C39 C38 -16.0(7) . . . . ?
C36 C37 C38 C39 -28.8(7) . . . . ?
C37 C38 C39 O2 27.8(6) . . . . ?
C39 O2 C36 C37 -2.1(7) . . . . ?
C40 O3 C43 C42 28.9(9) . . . . ?
C40 C41 C42 C43 -1.8(15) . . . . ?
C40A O3 C43A C42A 30(2) . . . . ?
C40A C41A C42A C43A 25(3) . . . . ?
C41 C42 C43 O3 -16.0(13) . . . . ?
C41A C42A C43A O3 -32(3) . . . . ?
C43 O3 C40 C41 -30.7(9) . . . . ?
C43A O3 C40A C41A -13(3) . . . . ?
O1A C1A C2A C3A -56(2) . . . . ?
C1A O1A C4A C3A -50(3) . . . . ?
C1A C2A C3A C4A 30(3) . . . . ?
C2A C3A C4A O1A 9(3) . . . . ?
C4A O1A C1A C2A 67(2) . . . . ?
C2B C1B O1B C4B -29(2) . . . . ?
C2B C3B C4B O1B -47.7(16) . . . . ?
C1B C2B C3B C4B 32(2) . . . . ?
C1B O1B C4B C3B 47.7(17) . . . . ?
C3B C2B C1B O1B -3(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT910_complex3            
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         14 Note  
RESPONSE: This number of missing data will have had no effect on
 the structure that was obtained.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_complex2
_database_code_depnum_ccdc_archive 'CCDC 2067412'
loop_
_audit_author_name
_audit_author_address
'Liping Guo'
;Bengbu University
China
;
_audit_update_record             
;
2021-12-15 deposited with the CCDC.	2021-12-20 downloaded from the CCDC.
;
_audit_creation_date             2021-12-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C39 H50 K N3 O2)'
_chemical_formula_sum            'C78 H100 K2 N6 O4'
_chemical_formula_weight         1263.83
_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'
K K 0.2009 0.2494 '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                   32.8979(17)
_cell_length_b                   11.7923(7)
_cell_length_c                   19.9051(12)
_cell_angle_alpha                90
_cell_angle_beta                 105.143(2)
_cell_angle_gamma                90
_cell_volume                     7453.9(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9618
_cell_measurement_temperature    300.00
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      2.93
_shelx_estimated_absorpt_T_max   0.965
_shelx_estimated_absorpt_T_min   0.962
_exptl_absorpt_coefficient_mu    0.177
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5917
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0772 before and 0.0624 after correction.
The Ratio of minimum to maximum transmission is 0.7936.
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    1.126
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2720
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1056
_diffrn_reflns_av_unetI/netI     0.0332
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -39
_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            302646
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.933
_diffrn_ambient_temperature      300.00
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_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
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8988
_reflns_number_total             13084
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       'Bruker D8 Venture diffractrometer'
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.486
_refine_diff_density_min         -0.383
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       0.0049(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     937
_refine_ls_number_reflns         13084
_refine_ls_number_restraints     505
_refine_ls_R_factor_all          0.0958
_refine_ls_R_factor_gt           0.0625
_refine_ls_restrained_S_all      1.057
_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)+(0.0876P)²+3.9507P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1621
_refine_ls_wR_factor_ref         0.1804
_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
 O4-C75 = O4A-C75A = O4A-C78A = O4-C78
 1.43 with sigma of 0.01
 O1-C35 = O1A-C32A = O1-C32 = O1A-C35A
 1.43 with sigma of 0.01
 C76A-C75A = C78-C77 = C78A-C77A = C76-C75 = C77-C76 = C77A-C76A
 1.54 with sigma of 0.01
 C33-C32 = C35A-C34A = C33A-C32A = C35-C34 = C34-C33 = C34A-C33A
 1.54 with sigma of 0.01
 C35-C33 = C32-C34 = C35A-C33A = C32A-C34A
 2.515 with sigma of 0.02
 C78-C76 = C75-C77 = C75A-C77A = C76A-C78A
 2.515 with sigma of 0.02
 C75A-C78A = C78-C75
 2.336 with sigma of 0.02
 C35-C32 = C32A-C35A
 2.336 with sigma of 0.02
 K2-O4A \\sim K2-O4
 with sigma of 0.02
 K1-O1A \\sim K1-O1
 with sigma of 0.02
 C69-C68 \\sim C69A-C68
 with sigma of 0.02
 C69A-C70A \\sim C69-C70
 with sigma of 0.02
 C70-C68 \\sim C70A-C68
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C32 \\sim C34 \\sim C33 \\sim C35 \\sim O1 \\sim O1A \\sim C32A \\sim C34A
\\sim C33A \\sim C35A: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
O4 \\sim C78 \\sim C77 \\sim C75 \\sim C76 \\sim O4A \\sim C78A \\sim C77A
\\sim C76A \\sim C75A: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
4. Rigid body (RIGU) restrains
 C75A, C76A, C77A, O4A, C78A, K2
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 O1, C32, C33, C35, C34, K1
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 O4, C78, C77, C75, C76, K2
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C33A, C32A, O1A, C34A, C35A, K1
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C69A, C68, C70A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C69, C68, C70
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
5. Others
 Sof(O4A)=Sof(C78A)=Sof(H78C)=Sof(H78D)=Sof(C77A)=Sof(H77C)=Sof(H77D)=
 Sof(C76A)=Sof(H76C)=Sof(H76D)=Sof(C75A)=Sof(H75C)=Sof(H75D)=1-FVAR(1)
 Sof(O4)=Sof(C78)=Sof(H78A)=Sof(H78B)=Sof(C77)=Sof(H77A)=Sof(H77B)=Sof(C75)=
 Sof(H75A)=Sof(H75B)=Sof(C76)=Sof(H76A)=Sof(H76B)=FVAR(1)
 Sof(O1A)=Sof(C32A)=Sof(H32C)=Sof(H32D)=Sof(C34A)=Sof(H34C)=Sof(H34D)=
 Sof(C33A)=Sof(H33C)=Sof(H33D)=Sof(C35A)=Sof(H35C)=Sof(H35D)=1-FVAR(2)
 Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(C33)=Sof(H33A)=
 Sof(H33B)=Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(O1)=FVAR(2)
 Sof(H68A)=Sof(C70A)=Sof(H70D)=Sof(H70E)=Sof(H70F)=Sof(C69A)=Sof(H69D)=
 Sof(H69E)=Sof(H69F)=1-FVAR(3)
 Sof(H68)=Sof(C70)=Sof(H70A)=Sof(H70B)=Sof(H70C)=Sof(C69)=Sof(H69A)=Sof(H69B)=
 Sof(H69C)=FVAR(3)
6.a Ternary CH refined with riding coordinates:
 C41(H41), C42(H42), C65(H65), C29(H29), C26(H26), C68(H68), C68(H68A), C3(H3),
  C2(H2)
6.b Secondary CH2 refined with riding coordinates:
 C36(H36A,H36B), C74(H74A,H74B), C37(H37A,H37B), C71(H71A,H71B), C73(H73A,
 H73B), C72(H72A,H72B), C38(H38A,H38B), C39(H39A,H39B), C32(H32A,H32B),
 C34(H34A,H34B), C33(H33A,H33B), C78(H78A,H78B), C35(H35A,H35B), C77(H77A,H77B),
  C75(H75A,H75B), C76(H76A,H76B), C78A(H78C,H78D), C77A(H77C,H77D), C76A(H76C,
 H76D), C75A(H75C,H75D), C32A(H32C,H32D), C34A(H34C,H34D), C33A(H33C,H33D),
 C35A(H35C,H35D)
6.c Aromatic/amide H refined with riding coordinates:
 C50(H50), C54(H54), C15(H15), C19(H19), C47(H47), C11(H11), C49(H49),
 C17(H17), C18(H18), C22(H22), C48(H48), C23(H23), C55(H55), C8(H8), C58(H58),
 C16(H16), C24(H24), C10(H10), C61(H61), C56(H56), C63(H63), C9(H9), C62(H62),
 C57(H57)
6.d Idealised Me refined as rotating group:
 C44(H44A,H44B,H44C), C6(H6A,H6B,H6C), C45(H45A,H45B,H45C), C66(H66A,H66B,
 H66C), C27(H27A,H27B,H27C), C67(H67A,H67B,H67C), C31(H31A,H31B,H31C), C30(H30A,
 H30B,H30C), C28(H28A,H28B,H28C), C5(H5A,H5B,H5C), C70(H70A,H70B,H70C),
 C69(H69A,H69B,H69C), C70A(H70D,H70E,H70F), C69A(H69D,H69E,H69F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
K1 K 0.62244(2) 0.52891(6) 0.32465(3) 0.0592(2) Uani 1 1 d D . . . .
K2 K 0.87057(2) 0.16140(5) 0.58929(3) 0.0574(2) Uani 1 1 d D . . . .
N5 N 0.87267(6) 0.38824(18) 0.53563(10) 0.0428(5) Uani 1 1 d . . . . .
N2 N 0.64612(6) 0.55377(18) 0.19316(10) 0.0441(5) Uani 1 1 d . . . . .
N3 N 0.59989(6) 0.41194(19) 0.13441(10) 0.0471(5) Uani 1 1 d . . . . .
N6 N 0.87615(7) 0.33027(19) 0.42401(11) 0.0500(5) Uani 1 1 d . . . . .
N4 N 0.84647(7) 0.37312(19) 0.66218(11) 0.0479(5) Uani 1 1 d . . . . .
N1 N 0.70427(8) 0.6498(2) 0.31040(12) 0.0600(7) Uani 1 1 d . . . . .
O3 O 0.82555(9) -0.0368(2) 0.59549(14) 0.0914(8) Uani 1 1 d . . . . .
C51 C 0.88215(7) 0.4744(2) 0.58384(13) 0.0422(6) Uani 1 1 d . . . . .
C52 C 0.87191(8) 0.4080(2) 0.46836(13) 0.0439(6) Uani 1 1 d . . . . .
C13 C 0.63083(7) 0.4837(2) 0.13913(12) 0.0403(6) Uani 1 1 d . . . . .
C14 C 0.65022(8) 0.4716(2) 0.07844(12) 0.0434(6) Uani 1 1 d . . . . .
O2 O 0.62141(8) 0.4078(3) 0.44486(13) 0.0958(8) Uani 1 1 d . . . . .
C53 C 0.86157(9) 0.5215(2) 0.43337(13) 0.0481(6) Uani 1 1 d . . . . .
C20 C 0.57664(8) 0.4139(2) 0.18451(13) 0.0480(7) Uani 1 1 d . . . . .
C46 C 0.86907(8) 0.4700(2) 0.64617(13) 0.0447(6) Uani 1 1 d . . . . .
C12 C 0.66817(8) 0.6506(2) 0.18515(14) 0.0476(6) Uani 1 1 d . . . . .
C59 C 0.88825(9) 0.2192(2) 0.44494(14) 0.0498(7) Uani 1 1 d . . . . .
C50 C 0.90795(8) 0.5685(2) 0.57954(15) 0.0538(7) Uani 1 1 d . . . . .
H50 H 0.918911 0.574269 0.541082 0.065 Uiso 1 1 calc R U . . .
C54 C 0.82894(9) 0.5893(3) 0.44220(15) 0.0568(7) Uani 1 1 d . . . . .
H54 H 0.814202 0.567869 0.474154 0.068 Uiso 1 1 calc R U . . .
C7 C 0.69765(9) 0.6988(2) 0.24260(15) 0.0540(7) Uani 1 1 d . . . . .
O4 O 0.9398(2) 0.0683(8) 0.6854(5) 0.1103(17) Uani 0.622(5) 1 d D U P A 1
C40 C 0.80554(9) 0.3450(3) 0.63049(15) 0.0553(7) Uani 1 1 d . . . . .
C60 C 0.85876(9) 0.1315(2) 0.42201(15) 0.0552(7) Uani 1 1 d . . . . .
C15 C 0.69311(9) 0.4643(3) 0.08757(15) 0.0564(7) Uani 1 1 d . . . . .
H15 H 0.710991 0.471829 0.132027 0.068 Uiso 1 1 calc R U . . .
C25 C 0.58023(9) 0.3220(3) 0.23071(14) 0.0570(7) Uani 1 1 d . . . . .
C21 C 0.54687(8) 0.5004(3) 0.18399(14) 0.0578(8) Uani 1 1 d . . . . .
C43 C 0.86209(10) 0.2998(3) 0.71767(14) 0.0582(7) Uani 1 1 d . . . . .
C19 C 0.62461(9) 0.4613(3) 0.01191(14) 0.0573(7) Uani 1 1 d . . . . .
H19 H 0.595548 0.465306 0.004546 0.069 Uiso 1 1 calc R U . . .
C47 C 0.87862(9) 0.5547(3) 0.69534(16) 0.0614(8) Uani 1 1 d . . . . .
H47 H 0.868514 0.549773 0.734728 0.074 Uiso 1 1 calc R U . . .
C4 C 0.72298(9) 0.5466(3) 0.33258(15) 0.0656(9) Uani 1 1 d . . . . .
C41 C 0.79588(11) 0.2518(3) 0.66445(18) 0.0701(9) Uani 1 1 d . . . . .
H41 H 0.767762 0.218679 0.657443 0.084 Uiso 1 1 calc R U . . .
C11 C 0.66075(10) 0.7141(3) 0.12308(16) 0.0621(8) Uani 1 1 d . . . . .
H11 H 0.640920 0.688083 0.083783 0.074 Uiso 1 1 calc R U . . .
C49 C 0.91761(10) 0.6516(3) 0.62922(17) 0.0656(8) Uani 1 1 d . . . . .
H49 H 0.934437 0.712237 0.623378 0.079 Uiso 1 1 calc R U . . .
C17 C 0.68406(11) 0.4362(3) -0.03391(17) 0.0701(9) Uani 1 1 d . . . . .
H17 H 0.695367 0.423573 -0.071462 0.084 Uiso 1 1 calc R U . . .
C64 C 0.92987(10) 0.1939(3) 0.48001(17) 0.0648(8) Uani 1 1 d . . . . .
C44 C 0.77900(9) 0.4138(3) 0.57304(18) 0.0720(9) Uani 1 1 d . . . . .
H44A H 0.792010 0.417030 0.535162 0.108 Uiso 1 1 calc R U . . .
H44B H 0.776169 0.489177 0.589455 0.108 Uiso 1 1 calc R U . . .
H44C H 0.751670 0.379623 0.557367 0.108 Uiso 1 1 calc R U . . .
C18 C 0.64151(11) 0.4449(3) -0.04426(15) 0.0711(9) Uani 1 1 d . . . . .
H18 H 0.623835 0.439929 -0.089024 0.085 Uiso 1 1 calc R U . . .
C22 C 0.52262(9) 0.4935(4) 0.23155(17) 0.0720(9) Uani 1 1 d . . . . .
H22 H 0.502801 0.549802 0.231428 0.086 Uiso 1 1 calc R U . . .
C48 C 0.90279(11) 0.6465(3) 0.68757(17) 0.0713(9) Uani 1 1 d . . . . .
H48 H 0.908917 0.703645 0.720918 0.086 Uiso 1 1 calc R U . . .
C23 C 0.52688(11) 0.4073(4) 0.27823(18) 0.0789(11) Uani 1 1 d . . . . .
H23 H 0.510824 0.406147 0.310360 0.095 Uiso 1 1 calc R U . . .
C55 C 0.81791(11) 0.6876(3) 0.40467(18) 0.0717(9) Uani 1 1 d . . . . .
H55 H 0.795336 0.730334 0.410590 0.086 Uiso 1 1 calc R U . . .
C42 C 0.83156(12) 0.2236(3) 0.71845(17) 0.0724(9) Uani 1 1 d . . . . .
H42 H 0.831424 0.172844 0.757356 0.087 Uiso 1 1 calc R U . . .
C8 C 0.71892(11) 0.7981(3) 0.23718(19) 0.0713(9) Uani 1 1 d . . . . .
H8 H 0.738720 0.825534 0.276081 0.086 Uiso 1 1 calc R U . . .
C65 C 0.81410(10) 0.1607(3) 0.38266(16) 0.0633(8) Uani 1 1 d . . . . .
H65 H 0.815684 0.227472 0.354180 0.076 Uiso 1 1 calc R U . . .
C58 C 0.88313(12) 0.5578(3) 0.38610(18) 0.0761(10) Uani 1 1 d . . . . .
H58 H 0.904858 0.513768 0.378188 0.091 Uiso 1 1 calc R U . . .
C16 C 0.71005(10) 0.4461(3) 0.03182(17) 0.0686(9) Uani 1 1 d . . . . .
H16 H 0.739074 0.440621 0.038976 0.082 Uiso 1 1 calc R U . . .
C6 C 0.74251(11) 0.4752(3) 0.28859(18) 0.0785(10) Uani 1 1 d . . . . .
H6A H 0.757766 0.414305 0.315982 0.118 Uiso 1 1 calc R U . . .
H6B H 0.761496 0.520321 0.270447 0.118 Uiso 1 1 calc R U . . .
H6C H 0.720963 0.444527 0.250749 0.118 Uiso 1 1 calc R U . . .
C29 C 0.61156(12) 0.2291(3) 0.23027(17) 0.0727(9) Uani 1 1 d . . . . .
H29 H 0.617869 0.231585 0.184826 0.087 Uiso 1 1 calc R U . . .
C26 C 0.53998(10) 0.5967(3) 0.13225(17) 0.0730(10) Uani 1 1 d . . . . .
H26 H 0.558213 0.583445 0.101184 0.088 Uiso 1 1 calc R U . . .
C24 C 0.55507(11) 0.3220(3) 0.27748(16) 0.0738(10) Uani 1 1 d . . . . .
H24 H 0.557529 0.262485 0.308955 0.089 Uiso 1 1 calc R U . . .
C10 C 0.68217(13) 0.8145(3) 0.1188(2) 0.0788(10) Uani 1 1 d . . . . .
H10 H 0.676582 0.853532 0.076804 0.095 Uiso 1 1 calc R U . . .
C61 C 0.87187(13) 0.0203(3) 0.4370(2) 0.0758(10) Uani 1 1 d . . . . .
H61 H 0.852625 -0.038115 0.422225 0.091 Uiso 1 1 calc R U . . .
C45 C 0.90525(12) 0.3098(4) 0.76468(18) 0.0863(11) Uani 1 1 d . . . . .
H45A H 0.911192 0.244607 0.794563 0.129 Uiso 1 1 calc R U . . .
H45B H 0.907081 0.377085 0.792434 0.129 Uiso 1 1 calc R U . . .
H45C H 0.925334 0.314012 0.737397 0.129 Uiso 1 1 calc R U . . .
C56 C 0.83967(14) 0.7231(3) 0.35889(18) 0.0823(11) Uani 1 1 d . . . . .
H56 H 0.832235 0.789769 0.333733 0.099 Uiso 1 1 calc R U . . .
C63 C 0.94072(12) 0.0807(3) 0.4932(2) 0.0858(11) Uani 1 1 d . . . . .
H63 H 0.968301 0.062507 0.516543 0.103 Uiso 1 1 calc R U . . .
C68 C 0.96305(11) 0.2858(3) 0.4996(2) 0.0830(10) Uani 1 1 d D . . . .
H68 H 0.949086 0.358667 0.501501 0.100 Uiso 0.64(4) 1 calc R U P B 1
H68A H 0.947427 0.355251 0.482441 0.100 Uiso 0.36(4) 1 calc R U P B 2
C3 C 0.72234(11) 0.5322(5) 0.40013(18) 0.0898(13) Uani 1 1 d . . . . .
H3 H 0.737713 0.473582 0.431560 0.108 Uiso 1 1 calc R U . . .
C1 C 0.69295(12) 0.7019(4) 0.3653(2) 0.0840(12) Uani 1 1 d . . . . .
C66 C 0.78853(11) 0.1947(4) 0.43295(19) 0.0813(10) Uani 1 1 d . . . . .
H66A H 0.786394 0.131285 0.462118 0.122 Uiso 1 1 calc R U . . .
H66B H 0.760841 0.217571 0.407179 0.122 Uiso 1 1 calc R U . . .
H66C H 0.802190 0.256579 0.461325 0.122 Uiso 1 1 calc R U . . .
C9 C 0.71151(13) 0.8571(3) 0.1758(2) 0.0831(11) Uani 1 1 d . . . . .
H9 H 0.725891 0.923987 0.172762 0.100 Uiso 1 1 calc R U . . .
C2 C 0.70433(14) 0.6284(5) 0.42039(19) 0.1038(16) Uani 1 1 d . . . . .
H2 H 0.707522 0.650419 0.468978 0.125 Uiso 1 1 calc R U . . .
C62 C 0.91179(15) -0.0059(3) 0.4725(2) 0.0960(13) Uani 1 1 d . . . . .
H62 H 0.919623 -0.080929 0.482913 0.115 Uiso 1 1 calc R U . . .
C57 C 0.87269(16) 0.6588(3) 0.3506(2) 0.0942(13) Uani 1 1 d . . . . .
H57 H 0.888315 0.683445 0.320680 0.113 Uiso 1 1 calc R U . . .
C36 C 0.65731(13) 0.3850(4) 0.4997(2) 0.0938(12) Uani 1 1 d . . . . .
H36A H 0.675885 0.450282 0.507809 0.113 Uiso 1 1 calc R U . . .
H36B H 0.672567 0.320960 0.487797 0.113 Uiso 1 1 calc R U . . .
C27 C 0.55255(14) 0.7098(4) 0.1684(2) 0.1044(14) Uani 1 1 d . . . . .
H27A H 0.535341 0.724743 0.199598 0.157 Uiso 1 1 calc R U . . .
H27B H 0.548644 0.769044 0.134182 0.157 Uiso 1 1 calc R U . . .
H27C H 0.581605 0.707120 0.194149 0.157 Uiso 1 1 calc R U . . .
C67 C 0.79192(14) 0.0677(4) 0.3330(2) 0.1050(14) Uani 1 1 d . . . . .
H67A H 0.809567 0.044339 0.304012 0.158 Uiso 1 1 calc R U . . .
H67B H 0.765786 0.096401 0.304424 0.158 Uiso 1 1 calc R U . . .
H67C H 0.786455 0.004036 0.359403 0.158 Uiso 1 1 calc R U . . .
C74 C 0.81765(16) -0.1297(4) 0.5487(2) 0.1043(14) Uani 1 1 d . . . . .
H74A H 0.843977 -0.160218 0.543239 0.125 Uiso 1 1 calc R U . . .
H74B H 0.800754 -0.105447 0.503427 0.125 Uiso 1 1 calc R U . . .
C31 C 0.59521(16) 0.1108(4) 0.2385(2) 0.1088(14) Uani 1 1 d . . . . .
H31A H 0.589043 0.104823 0.282966 0.163 Uiso 1 1 calc R U . . .
H31B H 0.616206 0.055805 0.235688 0.163 Uiso 1 1 calc R U . . .
H31C H 0.570051 0.097061 0.202217 0.163 Uiso 1 1 calc R U . . .
C37 C 0.64386(15) 0.3595(4) 0.5624(2) 0.1069(15) Uani 1 1 d . . . . .
H37A H 0.654371 0.416112 0.598033 0.128 Uiso 1 1 calc R U . . .
H37B H 0.654070 0.285560 0.580673 0.128 Uiso 1 1 calc R U . . .
C71 C 0.81473(16) -0.0675(4) 0.6566(2) 0.1022(13) Uani 1 1 d . . . . .
H71A H 0.795118 -0.012764 0.666628 0.123 Uiso 1 1 calc R U . . .
H71B H 0.839714 -0.068447 0.695399 0.123 Uiso 1 1 calc R U . . .
C30 C 0.65259(13) 0.2500(4) 0.2849(3) 0.1099(14) Uani 1 1 d . . . . .
H30A H 0.663510 0.323037 0.277454 0.165 Uiso 1 1 calc R U . . .
H30B H 0.672594 0.192367 0.281616 0.165 Uiso 1 1 calc R U . . .
H30C H 0.647646 0.247728 0.330369 0.165 Uiso 1 1 calc R U . . .
C73 C 0.79517(18) -0.2157(4) 0.5777(3) 0.1222(17) Uani 1 1 d . . . . .
H73A H 0.766413 -0.222942 0.549402 0.147 Uiso 1 1 calc R U . . .
H73B H 0.808992 -0.288745 0.579367 0.147 Uiso 1 1 calc R U . . .
C28 C 0.49459(12) 0.6006(5) 0.0875(2) 0.1184(17) Uani 1 1 d . . . . .
H28A H 0.487671 0.529795 0.063399 0.178 Uiso 1 1 calc R U . . .
H28B H 0.491605 0.661028 0.054193 0.178 Uiso 1 1 calc R U . . .
H28C H 0.475954 0.613474 0.116614 0.178 Uiso 1 1 calc R U . . .
C72 C 0.79581(19) -0.1779(4) 0.6475(3) 0.1236(18) Uani 1 1 d . . . . .
H72A H 0.767381 -0.174378 0.652906 0.148 Uiso 1 1 calc R U . . .
H72B H 0.812035 -0.230137 0.681800 0.148 Uiso 1 1 calc R U . . .
C38 C 0.59727(16) 0.3610(5) 0.5402(2) 0.1222(17) Uani 1 1 d . . . . .
H38A H 0.585691 0.294874 0.557568 0.147 Uiso 1 1 calc R U . . .
H38B H 0.586318 0.428724 0.556963 0.147 Uiso 1 1 calc R U . . .
C39 C 0.58704(14) 0.3600(5) 0.4638(2) 0.1182(17) Uani 1 1 d . . . . .
H39A H 0.582322 0.282940 0.446458 0.142 Uiso 1 1 calc R U . . .
H39B H 0.561764 0.403945 0.444423 0.142 Uiso 1 1 calc R U . . .
C5 C 0.6711(2) 0.8150(4) 0.3557(3) 0.141(2) Uani 1 1 d . . . . .
H5A H 0.646374 0.810826 0.317300 0.212 Uiso 1 1 calc R U . . .
H5B H 0.689763 0.871773 0.346404 0.212 Uiso 1 1 calc R U . . .
H5C H 0.663046 0.834449 0.397296 0.212 Uiso 1 1 calc R U . . .
C70 C 0.9865(7) 0.292(3) 0.4445(9) 0.148(9) Uani 0.64(4) 1 d D . P B 1
H70A H 0.993312 0.216249 0.432747 0.222 Uiso 0.64(4) 1 calc R U P B 1
H70B H 1.011937 0.334293 0.461507 0.222 Uiso 0.64(4) 1 calc R U P B 1
H70C H 0.969203 0.327961 0.403805 0.222 Uiso 0.64(4) 1 calc R U P B 1
C32 C 0.59092(18) 0.6969(7) 0.4510(3) 0.1258(18) Uani 0.755(5) 1 d D U P C 1
H32A H 0.611354 0.758069 0.460573 0.151 Uiso 0.755(5) 1 calc R U P C 1
H32B H 0.604548 0.628704 0.473301 0.151 Uiso 0.755(5) 1 calc R U P C 1
C69 C 0.9955(7) 0.264(2) 0.5711(6) 0.135(5) Uani 0.64(4) 1 d D . P B 1
H69A H 0.980842 0.255305 0.606627 0.202 Uiso 0.64(4) 1 calc R U P B 1
H69B H 1.014446 0.327413 0.582356 0.202 Uiso 0.64(4) 1 calc R U P B 1
H69C H 1.011207 0.196479 0.568342 0.202 Uiso 0.64(4) 1 calc R U P B 1
C34 C 0.5171(2) 0.7373(9) 0.4146(4) 0.146(2) Uani 0.755(5) 1 d D U P C 1
H34A H 0.498631 0.671982 0.409121 0.175 Uiso 0.755(5) 1 calc R U P C 1
H34B H 0.501113 0.805697 0.416686 0.175 Uiso 0.755(5) 1 calc R U P C 1
C33 C 0.5551(2) 0.7256(9) 0.4789(3) 0.139(2) Uani 0.755(5) 1 d D U P C 1
H33A H 0.560169 0.796165 0.504781 0.167 Uiso 0.755(5) 1 calc R U P C 1
H33B H 0.550132 0.666049 0.509490 0.167 Uiso 0.755(5) 1 calc R U P C 1
C78 C 0.9787(3) 0.0991(6) 0.7331(5) 0.135(2) Uani 0.622(5) 1 d D U P A 1
H78A H 0.974578 0.160695 0.762918 0.162 Uiso 0.622(5) 1 calc R U P A 1
H78B H 0.999071 0.122505 0.708367 0.162 Uiso 0.622(5) 1 calc R U P A 1
C35 C 0.5397(2) 0.7435(9) 0.3575(3) 0.147(2) Uani 0.755(5) 1 d D U P C 1
H35A H 0.522403 0.711312 0.314707 0.176 Uiso 0.755(5) 1 calc R U P C 1
H35B H 0.546095 0.821615 0.348889 0.176 Uiso 0.755(5) 1 calc R U P C 1
C77 C 0.9932(4) -0.0046(7) 0.7745(5) 0.148(3) Uani 0.622(5) 1 d D U P A 1
H77A H 0.980479 -0.011042 0.813219 0.177 Uiso 0.622(5) 1 calc R U P A 1
H77B H 1.023581 -0.005782 0.792126 0.177 Uiso 0.622(5) 1 calc R U P A 1
C75 C 0.9382(3) -0.0495(6) 0.6745(5) 0.133(2) Uani 0.622(5) 1 d D U P A 1
H75A H 0.936524 -0.066252 0.626087 0.160 Uiso 0.622(5) 1 calc R U P A 1
H75B H 0.913694 -0.081375 0.685875 0.160 Uiso 0.622(5) 1 calc R U P A 1
C76 C 0.9777(3) -0.0989(7) 0.7206(5) 0.141(3) Uani 0.622(5) 1 d D U P A 1
H76A H 0.998210 -0.114798 0.694682 0.170 Uiso 0.622(5) 1 calc R U P A 1
H76B H 0.971764 -0.168054 0.742672 0.170 Uiso 0.622(5) 1 calc R U P A 1
O1 O 0.57712(19) 0.6803(6) 0.3816(4) 0.1203(15) Uani 0.755(5) 1 d D U P C 1
O4A O 0.9414(4) 0.0641(15) 0.6787(9) 0.122(2) Uani 0.378(5) 1 d D U P A 2
C78A C 0.9267(3) -0.0047(13) 0.7255(8) 0.130(2) Uani 0.378(5) 1 d D U P A 2
H78C H 0.904236 -0.053845 0.700176 0.156 Uiso 0.378(5) 1 calc R U P A 2
H78D H 0.915878 0.042088 0.757010 0.156 Uiso 0.378(5) 1 calc R U P A 2
C77A C 0.9632(3) -0.0739(13) 0.7653(9) 0.135(3) Uani 0.378(5) 1 d D U P A 2
H77C H 0.958239 -0.153858 0.754974 0.162 Uiso 0.378(5) 1 calc R U P A 2
H77D H 0.967529 -0.062743 0.815002 0.162 Uiso 0.378(5) 1 calc R U P A 2
C76A C 1.0021(4) -0.0319(14) 0.7418(9) 0.135(3) Uani 0.378(5) 1 d D U P A 2
H76C H 1.022047 0.005655 0.779830 0.162 Uiso 0.378(5) 1 calc R U P A 2
H76D H 1.016142 -0.095094 0.726061 0.162 Uiso 0.378(5) 1 calc R U P A 2
C75A C 0.9852(4) 0.0496(13) 0.6831(8) 0.139(2) Uani 0.378(5) 1 d D U P A 2
H75C H 0.999835 0.121665 0.692402 0.166 Uiso 0.378(5) 1 calc R U P A 2
H75D H 0.988945 0.019403 0.639813 0.166 Uiso 0.378(5) 1 calc R U P A 2
O1A O 0.5690(6) 0.6685(19) 0.3823(15) 0.133(2) Uani 0.245(5) 1 d D U P C 2
C32A C 0.5738(6) 0.7894(17) 0.3951(11) 0.139(2) Uani 0.245(5) 1 d D U P C 2
H32C H 0.564543 0.832913 0.352517 0.167 Uiso 0.245(5) 1 calc R U P C 2
H32D H 0.602633 0.809359 0.418456 0.167 Uiso 0.245(5) 1 calc R U P C 2
C34A C 0.5258(8) 0.6824(18) 0.4464(10) 0.136(3) Uani 0.245(5) 1 d D U P C 2
H34C H 0.544429 0.635056 0.480897 0.164 Uiso 0.245(5) 1 calc R U P C 2
H34D H 0.498060 0.684425 0.454944 0.164 Uiso 0.245(5) 1 calc R U P C 2
C33A C 0.5444(7) 0.8052(17) 0.4427(12) 0.141(2) Uani 0.245(5) 1 d D U P C 2
H33C H 0.522198 0.859124 0.422997 0.169 Uiso 0.245(5) 1 calc R U P C 2
H33D H 0.559791 0.831188 0.488509 0.169 Uiso 0.245(5) 1 calc R U P C 2
C35A C 0.5241(6) 0.6455(19) 0.3715(9) 0.136(3) Uani 0.245(5) 1 d D U P C 2
H35C H 0.516786 0.566233 0.362403 0.163 Uiso 0.245(5) 1 calc R U P C 2
H35D H 0.506196 0.693403 0.336231 0.163 Uiso 0.245(5) 1 calc R U P C 2
C70A C 0.9970(9) 0.283(6) 0.4606(14) 0.146(14) Uani 0.36(4) 1 d D . P B 2
H70D H 1.020532 0.239235 0.486781 0.219 Uiso 0.36(4) 1 calc R U P B 2
H70E H 1.005969 0.358473 0.454551 0.219 Uiso 0.36(4) 1 calc R U P B 2
H70F H 0.985926 0.248026 0.415915 0.219 Uiso 0.36(4) 1 calc R U P B 2
C69A C 0.9785(8) 0.306(2) 0.5738(7) 0.092(5) Uani 0.36(4) 1 d D . P B 2
H69D H 0.955147 0.315090 0.593781 0.138 Uiso 0.36(4) 1 calc R U P B 2
H69E H 0.995457 0.373318 0.581570 0.138 Uiso 0.36(4) 1 calc R U P B 2
H69F H 0.995275 0.242425 0.595257 0.138 Uiso 0.36(4) 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
K1 N2 2.934(2) . ?
K1 N1 3.124(2) . ?
K1 O2 2.795(2) . ?
K1 C20 3.114(3) . ?
K1 C25 3.166(3) . ?
K1 C21 3.240(3) . ?
K1 C24 3.265(3) . ?
K1 C3 3.237(3) . ?
K1 C1 3.035(3) . ?
K1 C2 3.096(3) . ?
K1 O1 2.753(4) . ?
K1 O1A 2.858(14) . ?
K2 N5 2.888(2) . ?
K2 N4 3.093(2) . ?
K2 O3 2.787(2) . ?
K2 C59 3.152(3) . ?
K2 O4 2.788(6) . ?
K2 C40 3.294(3) . ?
K2 C60 3.269(3) . ?
K2 C43 3.106(3) . ?
K2 C41 3.367(3) . ?
K2 C64 3.302(3) . ?
K2 C42 3.243(3) . ?
K2 O4A 2.785(11) . ?
N5 C51 1.376(3) . ?
N5 C52 1.353(3) . ?
N2 C13 1.345(3) . ?
N2 C12 1.384(3) . ?
N3 C13 1.308(3) . ?
N3 C20 1.407(3) . ?
N6 C52 1.305(3) . ?
N6 C59 1.400(4) . ?
N4 C46 1.443(3) . ?
N4 C40 1.370(3) . ?
N4 C43 1.391(4) . ?
N1 C7 1.431(4) . ?
N1 C4 1.383(4) . ?
N1 C1 1.386(4) . ?
O3 C74 1.417(5) . ?
O3 C71 1.401(5) . ?
C51 C46 1.416(3) . ?
C51 C50 1.413(4) . ?
C52 C53 1.507(4) . ?
C13 C14 1.513(3) . ?
C14 C15 1.377(4) . ?
C14 C19 1.377(4) . ?
O2 C36 1.410(4) . ?
O2 C39 1.400(5) . ?
C53 C54 1.386(4) . ?
C53 C58 1.386(4) . ?
C20 C25 1.407(4) . ?
C20 C21 1.412(4) . ?
C46 C47 1.376(4) . ?
C12 C7 1.411(4) . ?
C12 C11 1.411(4) . ?
C59 C60 1.410(4) . ?
C59 C64 1.397(4) . ?
C50 H50 0.9300 . ?
C50 C49 1.369(4) . ?
C54 H54 0.9300 . ?
C54 C55 1.375(4) . ?
C7 C8 1.383(4) . ?
O4 C78 1.427(8) . ?
O4 C75 1.405(9) . ?
C40 C41 1.370(4) . ?
C40 C44 1.485(4) . ?
C60 C65 1.513(4) . ?
C60 C61 1.388(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.383(4) . ?
C25 C29 1.505(5) . ?
C25 C24 1.398(4) . ?
C21 C22 1.391(4) . ?
C21 C26 1.510(5) . ?
C43 C42 1.351(4) . ?
C43 C45 1.487(5) . ?
C19 H19 0.9300 . ?
C19 C18 1.386(4) . ?
C47 H47 0.9300 . ?
C47 C48 1.376(4) . ?
C4 C6 1.477(5) . ?
C4 C3 1.361(5) . ?
C41 H41 0.9800 . ?
C41 C42 1.409(5) . ?
C11 H11 0.9300 . ?
C11 C10 1.392(5) . ?
C49 H49 0.9300 . ?
C49 C48 1.373(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.364(5) . ?
C17 C16 1.368(5) . ?
C64 C63 1.389(5) . ?
C64 C68 1.515(5) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C18 H18 0.9300 . ?
C22 H22 0.9300 . ?
C22 C23 1.360(5) . ?
C48 H48 0.9300 . ?
C23 H23 0.9300 . ?
C23 C24 1.371(5) . ?
C55 H55 0.9300 . ?
C55 C56 1.364(5) . ?
C42 H42 0.9800 . ?
C8 H8 0.9300 . ?
C8 C9 1.371(5) . ?
C65 H65 0.9800 . ?
C65 C66 1.520(5) . ?
C65 C67 1.528(5) . ?
C58 H58 0.9300 . ?
C58 C57 1.381(5) . ?
C16 H16 0.9300 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C29 H29 0.9800 . ?
C29 C31 1.519(5) . ?
C29 C30 1.516(5) . ?
C26 H26 0.9800 . ?
C26 C27 1.521(6) . ?
C26 C28 1.527(5) . ?
C24 H24 0.9300 . ?
C10 H10 0.9300 . ?
C10 C9 1.378(5) . ?
C61 H61 0.9300 . ?
C61 C62 1.354(5) . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C56 H56 0.9300 . ?
C56 C57 1.369(6) . ?
C63 H63 0.9300 . ?
C63 C62 1.382(6) . ?
C68 H68 0.9800 . ?
C68 H68A 0.9800 . ?
C68 C70 1.499(8) . ?
C68 C69 1.561(10) . ?
C68 C70A 1.517(14) . ?
C68 C69A 1.451(12) . ?
C3 H3 0.9800 . ?
C3 C2 1.388(7) . ?
C1 C2 1.371(6) . ?
C1 C5 1.504(7) . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C9 H9 0.9300 . ?
C2 H2 0.9800 . ?
C62 H62 0.9300 . ?
C57 H57 0.9300 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 C37 1.459(6) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?
C74 H74A 0.9700 . ?
C74 H74B 0.9700 . ?
C74 C73 1.460(6) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 C38 1.480(6) . ?
C71 H71A 0.9700 . ?
C71 H71B 0.9700 . ?
C71 C72 1.434(6) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C73 H73A 0.9700 . ?
C73 H73B 0.9700 . ?
C73 C72 1.454(6) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C72 H72A 0.9700 . ?
C72 H72B 0.9700 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 C39 1.471(6) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9600 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C33 1.468(6) . ?
C32 O1 1.351(8) . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 C33 1.543(7) . ?
C34 C35 1.513(7) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C78 H78A 0.9700 . ?
C78 H78B 0.9700 . ?
C78 C77 1.482(8) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 O1 1.412(7) . ?
C77 H77A 0.9700 . ?
C77 H77B 0.9700 . ?
C77 C76 1.537(8) . ?
C75 H75A 0.9700 . ?
C75 H75B 0.9700 . ?
C75 C76 1.498(7) . ?
C76 H76A 0.9700 . ?
C76 H76B 0.9700 . ?
O4A C78A 1.413(10) . ?
O4A C75A 1.430(9) . ?
C78A H78C 0.9700 . ?
C78A H78D 0.9700 . ?
C78A C77A 1.496(9) . ?
C77A H77C 0.9700 . ?
C77A H77D 0.9700 . ?
C77A C76A 1.555(9) . ?
C76A H76C 0.9700 . ?
C76A H76D 0.9700 . ?
C76A C75A 1.502(9) . ?
C75A H75C 0.9700 . ?
C75A H75D 0.9700 . ?
O1A C32A 1.450(10) . ?
O1A C35A 1.463(10) . ?
C32A H32C 0.9700 . ?
C32A H32D 0.9700 . ?
C32A C33A 1.532(10) . ?
C34A H34C 0.9700 . ?
C34A H34D 0.9700 . ?
C34A C33A 1.581(10) . ?
C34A C35A 1.541(10) . ?
C33A H33C 0.9700 . ?
C33A H33D 0.9700 . ?
C35A H35C 0.9700 . ?
C35A H35D 0.9700 . ?
C70A H70D 0.9600 . ?
C70A H70E 0.9600 . ?
C70A H70F 0.9600 . ?
C69A H69D 0.9600 . ?
C69A H69E 0.9600 . ?
C69A H69F 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
N2 K1 N1 55.77(6) . . ?
N2 K1 C20 54.79(6) . . ?
N2 K1 C25 74.21(7) . . ?
N2 K1 C21 64.03(6) . . ?
N2 K1 C24 97.85(7) . . ?
N2 K1 C3 86.50(8) . . ?
N2 K1 C1 78.93(8) . . ?
N2 K1 C2 96.90(8) . . ?
N1 K1 C25 123.61(7) . . ?
N1 K1 C21 116.99(7) . . ?
N1 K1 C24 148.35(8) . . ?
N1 K1 C3 40.73(9) . . ?
O2 K1 N2 151.69(8) . . ?
O2 K1 N1 120.97(7) . . ?
O2 K1 C20 115.68(8) . . ?
O2 K1 C25 90.58(8) . . ?
O2 K1 C21 120.58(8) . . ?
O2 K1 C24 72.85(8) . . ?
O2 K1 C3 81.19(9) . . ?
O2 K1 C1 107.14(10) . . ?
O2 K1 C2 82.53(10) . . ?
O2 K1 O1A 78.7(6) . . ?
C20 K1 N1 110.13(6) . . ?
C20 K1 C25 25.87(7) . . ?
C20 K1 C21 25.58(7) . . ?
C20 K1 C24 44.24(7) . . ?
C20 K1 C3 128.03(10) . . ?
C25 K1 C21 44.80(8) . . ?
C25 K1 C24 25.05(8) . . ?
C25 K1 C3 121.26(12) . . ?
C21 K1 C24 50.50(9) . . ?
C3 K1 C21 149.22(9) . . ?
C3 K1 C24 132.31(13) . . ?
C1 K1 N1 25.96(8) . . ?
C1 K1 C20 133.51(9) . . ?
C1 K1 C25 149.54(8) . . ?
C1 K1 C21 131.33(11) . . ?
C1 K1 C24 173.13(11) . . ?
C1 K1 C3 41.91(13) . . ?
C1 K1 C2 25.81(12) . . ?
C2 K1 N1 41.49(8) . . ?
C2 K1 C20 148.89(10) . . ?
C2 K1 C25 146.37(14) . . ?
C2 K1 C21 156.81(10) . . ?
C2 K1 C24 151.22(13) . . ?
C2 K1 C3 25.18(12) . . ?
O1 K1 N2 126.96(19) . . ?
O1 K1 N1 108.28(16) . . ?
O1 K1 O2 81.4(2) . . ?
O1 K1 C20 117.65(16) . . ?
O1 K1 C25 122.82(15) . . ?
O1 K1 C21 92.72(16) . . ?
O1 K1 C24 101.72(17) . . ?
O1 K1 C3 113.22(17) . . ?
O1 K1 C1 85.00(17) . . ?
O1 K1 C2 88.76(18) . . ?
O1A K1 N2 129.4(6) . . ?
O1A K1 N1 114.1(5) . . ?
O1A K1 C20 113.9(5) . . ?
O1A K1 C25 117.4(4) . . ?
O1A K1 C21 89.6(5) . . ?
O1A K1 C24 95.9(5) . . ?
O1A K1 C3 117.6(5) . . ?
O1A K1 C1 90.8(5) . . ?
O1A K1 C2 93.6(5) . . ?
N5 K2 N4 57.29(6) . . ?
N5 K2 C59 55.56(6) . . ?
N5 K2 C40 64.10(6) . . ?
N5 K2 C60 74.41(7) . . ?
N5 K2 C43 80.41(7) . . ?
N5 K2 C41 87.81(7) . . ?
N5 K2 C64 64.75(7) . . ?
N5 K2 C42 97.83(8) . . ?
N4 K2 C59 112.59(7) . . ?
N4 K2 C40 24.51(6) . . ?
N4 K2 C60 126.02(7) . . ?
N4 K2 C43 25.93(7) . . ?
N4 K2 C41 39.62(7) . . ?
N4 K2 C64 118.90(7) . . ?
N4 K2 C42 40.76(7) . . ?
O3 K2 N5 149.04(8) . . ?
O3 K2 N4 116.86(7) . . ?
O3 K2 C59 116.66(8) . . ?
O3 K2 O4 89.3(2) . . ?
O3 K2 C40 98.79(8) . . ?
O3 K2 C60 91.81(8) . . ?
O3 K2 C43 103.96(8) . . ?
O3 K2 C41 77.75(8) . . ?
O3 K2 C64 122.61(8) . . ?
O3 K2 C42 80.19(8) . . ?
C59 K2 C40 111.80(7) . . ?
C59 K2 C60 25.29(7) . . ?
C59 K2 C41 131.81(8) . . ?
C59 K2 C64 24.86(8) . . ?
C59 K2 C42 151.55(8) . . ?
O4 K2 N5 121.6(2) . . ?
O4 K2 N4 105.0(2) . . ?
O4 K2 C59 113.5(2) . . ?
O4 K2 C40 123.7(2) . . ?
O4 K2 C60 121.0(2) . . ?
O4 K2 C43 82.8(2) . . ?
O4 K2 C41 112.3(2) . . ?
O4 K2 C64 88.9(2) . . ?
O4 K2 C42 88.1(2) . . ?
C40 K2 C41 23.71(8) . . ?
C40 K2 C64 128.43(8) . . ?
C60 K2 C40 114.35(8) . . ?
C60 K2 C41 125.49(9) . . ?
C60 K2 C64 43.53(8) . . ?
C43 K2 C59 135.57(8) . . ?
C43 K2 C40 41.06(8) . . ?
C43 K2 C60 151.95(8) . . ?
C43 K2 C41 40.09(8) . . ?
C43 K2 C64 132.58(8) . . ?
C43 K2 C42 24.44(8) . . ?
C64 K2 C41 151.82(9) . . ?
C42 K2 C40 40.25(8) . . ?
C42 K2 C60 149.94(9) . . ?
C42 K2 C41 24.52(9) . . ?
C42 K2 C64 156.96(9) . . ?
O4A K2 N5 121.4(3) . . ?
O4A K2 N4 107.9(4) . . ?
O4A K2 O3 89.5(4) . . ?
O4A K2 C59 110.4(4) . . ?
O4A K2 C40 127.0(4) . . ?
O4A K2 C60 117.6(4) . . ?
O4A K2 C43 86.0(4) . . ?
O4A K2 C41 115.6(4) . . ?
O4A K2 C64 85.9(4) . . ?
O4A K2 C42 91.4(4) . . ?
C51 N5 K2 116.67(15) . . ?
C52 N5 K2 121.96(16) . . ?
C52 N5 C51 120.4(2) . . ?
C13 N2 K1 121.39(16) . . ?
C13 N2 C12 120.8(2) . . ?
C12 N2 K1 117.03(15) . . ?
C13 N3 C20 119.7(2) . . ?
C52 N6 C59 121.9(2) . . ?
C46 N4 K2 109.00(14) . . ?
C40 N4 K2 86.00(16) . . ?
C40 N4 C46 126.2(2) . . ?
C40 N4 C43 109.3(2) . . ?
C43 N4 K2 77.54(15) . . ?
C43 N4 C46 124.2(2) . . ?
C7 N1 K1 110.31(16) . . ?
C4 N1 K1 83.78(16) . . ?
C4 N1 C7 127.0(2) . . ?
C4 N1 C1 109.1(3) . . ?
C1 N1 K1 73.45(16) . . ?
C1 N1 C7 123.9(3) . . ?
C74 O3 K2 128.9(2) . . ?
C71 O3 K2 120.9(2) . . ?
C71 O3 C74 109.0(3) . . ?
N5 C51 C46 121.2(2) . . ?
N5 C51 C50 124.6(2) . . ?
C50 C51 C46 114.0(2) . . ?
N5 C52 C53 123.6(2) . . ?
N6 C52 N5 124.8(2) . . ?
N6 C52 C53 111.3(2) . . ?
N2 C13 C14 123.3(2) . . ?
N3 C13 N2 125.2(2) . . ?
N3 C13 C14 111.3(2) . . ?
C15 C14 C13 122.1(2) . . ?
C19 C14 C13 119.8(2) . . ?
C19 C14 C15 118.0(2) . . ?
C36 O2 K1 124.5(2) . . ?
C39 O2 K1 128.8(2) . . ?
C39 O2 C36 106.7(3) . . ?
C54 C53 C52 122.9(2) . . ?
C54 C53 C58 117.3(3) . . ?
C58 C53 C52 119.6(3) . . ?
N3 C20 K1 114.64(15) . . ?
N3 C20 C25 118.8(3) . . ?
N3 C20 C21 120.8(2) . . ?
C25 C20 K1 79.15(15) . . ?
C25 C20 C21 120.1(2) . . ?
C21 C20 K1 82.21(16) . . ?
C51 C46 N4 120.9(2) . . ?
C47 C46 N4 116.9(2) . . ?
C47 C46 C51 122.1(2) . . ?
N2 C12 C7 120.6(2) . . ?
N2 C12 C11 124.3(3) . . ?
C11 C12 C7 114.9(3) . . ?
N6 C59 K2 111.57(15) . . ?
N6 C59 C60 118.2(3) . . ?
C60 C59 K2 82.02(15) . . ?
C64 C59 K2 83.59(17) . . ?
C64 C59 N6 120.9(3) . . ?
C64 C59 C60 120.4(3) . . ?
C51 C50 H50 118.4 . . ?
C49 C50 C51 123.2(3) . . ?
C49 C50 H50 118.4 . . ?
C53 C54 H54 119.3 . . ?
C55 C54 C53 121.4(3) . . ?
C55 C54 H54 119.3 . . ?
C12 C7 N1 120.3(2) . . ?
C8 C7 N1 117.4(3) . . ?
C8 C7 C12 122.2(3) . . ?
C78 O4 K2 141.8(6) . . ?
C75 O4 K2 107.0(5) . . ?
C75 O4 C78 110.1(6) . . ?
N4 C40 K2 69.49(14) . . ?
N4 C40 C41 107.1(3) . . ?
N4 C40 C44 122.1(3) . . ?
C41 C40 K2 81.09(19) . . ?
C41 C40 C44 130.7(3) . . ?
C44 C40 K2 117.16(19) . . ?
C59 C60 K2 72.69(15) . . ?
C59 C60 C65 119.6(3) . . ?
C65 C60 K2 110.10(17) . . ?
C61 C60 K2 86.3(2) . . ?
C61 C60 C59 118.3(3) . . ?
C61 C60 C65 122.1(3) . . ?
C14 C15 H15 119.4 . . ?
C14 C15 C16 121.2(3) . . ?
C16 C15 H15 119.4 . . ?
C20 C25 K1 74.98(16) . . ?
C20 C25 C29 119.8(3) . . ?
C29 C25 K1 111.65(19) . . ?
C24 C25 K1 81.44(18) . . ?
C24 C25 C20 118.2(3) . . ?
C24 C25 C29 122.0(3) . . ?
C20 C21 K1 72.20(15) . . ?
C20 C21 C26 121.9(2) . . ?
C22 C21 K1 82.24(18) . . ?
C22 C21 C20 118.2(3) . . ?
C22 C21 C26 119.8(3) . . ?
C26 C21 K1 117.1(2) . . ?
N4 C43 K2 76.53(14) . . ?
N4 C43 C45 123.0(3) . . ?
C42 C43 K2 83.49(19) . . ?
C42 C43 N4 107.5(3) . . ?
C42 C43 C45 129.5(3) . . ?
C45 C43 K2 106.4(2) . . ?
C14 C19 H19 119.5 . . ?
C14 C19 C18 121.0(3) . . ?
C18 C19 H19 119.5 . . ?
C46 C47 H47 119.2 . . ?
C48 C47 C46 121.5(3) . . ?
C48 C47 H47 119.2 . . ?
N1 C4 K1 71.41(15) . . ?
N1 C4 C6 122.6(3) . . ?
C6 C4 K1 121.7(2) . . ?
C3 C4 K1 76.32(19) . . ?
C3 C4 N1 107.7(4) . . ?
C3 C4 C6 129.5(4) . . ?
K2 C41 H41 125.6 . . ?
C40 C41 K2 75.19(17) . . ?
C40 C41 H41 125.6 . . ?
C40 C41 C42 108.1(3) . . ?
C42 C41 K2 72.84(18) . . ?
C42 C41 H41 125.6 . . ?
C12 C11 H11 119.0 . . ?
C10 C11 C12 122.0(3) . . ?
C10 C11 H11 119.0 . . ?
C50 C49 H49 119.6 . . ?
C50 C49 C48 120.9(3) . . ?
C48 C49 H49 119.6 . . ?
C18 C17 H17 120.1 . . ?
C18 C17 C16 119.9(3) . . ?
C16 C17 H17 120.1 . . ?
C59 C64 K2 71.54(15) . . ?
C59 C64 C68 121.5(3) . . ?
C63 C64 K2 86.1(2) . . ?
C63 C64 C59 118.0(3) . . ?
C63 C64 C68 120.4(3) . . ?
C68 C64 K2 115.0(2) . . ?
C40 C44 H44A 109.5 . . ?
C40 C44 H44B 109.5 . . ?
C40 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C19 C18 H18 120.0 . . ?
C17 C18 C19 120.0(3) . . ?
C17 C18 H18 120.0 . . ?
K1 C22 H22 119.9 . . ?
C21 C22 K1 73.47(17) . . ?
C21 C22 H22 118.9 . . ?
C23 C22 K1 78.69(19) . . ?
C23 C22 C21 122.3(3) . . ?
C23 C22 H22 118.9 . . ?
C47 C48 H48 120.9 . . ?
C49 C48 C47 118.2(3) . . ?
C49 C48 H48 120.9 . . ?
K1 C23 H23 118.4 . . ?
C22 C23 K1 77.92(19) . . ?
C22 C23 H23 120.3 . . ?
C22 C23 C24 119.4(3) . . ?
C24 C23 K1 74.28(19) . . ?
C24 C23 H23 120.3 . . ?
C54 C55 H55 119.6 . . ?
C56 C55 C54 120.8(3) . . ?
C56 C55 H55 119.6 . . ?
K2 C42 H42 124.9 . . ?
C43 C42 K2 72.06(17) . . ?
C43 C42 C41 108.0(3) . . ?
C43 C42 H42 124.9 . . ?
C41 C42 K2 82.64(18) . . ?
C41 C42 H42 124.9 . . ?
C7 C8 H8 119.2 . . ?
C9 C8 C7 121.6(3) . . ?
C9 C8 H8 119.2 . . ?
C60 C65 H65 106.9 . . ?
C60 C65 C66 110.4(3) . . ?
C60 C65 C67 114.0(3) . . ?
C66 C65 H65 106.9 . . ?
C66 C65 C67 111.2(3) . . ?
C67 C65 H65 106.9 . . ?
C53 C58 H58 119.7 . . ?
C57 C58 C53 120.7(3) . . ?
C57 C58 H58 119.7 . . ?
C15 C16 H16 120.1 . . ?
C17 C16 C15 119.9(3) . . ?
C17 C16 H16 120.1 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C25 C29 H29 107.1 . . ?
C25 C29 C31 113.9(3) . . ?
C25 C29 C30 111.1(3) . . ?
C31 C29 H29 107.1 . . ?
C30 C29 H29 107.1 . . ?
C30 C29 C31 110.2(3) . . ?
C21 C26 H26 107.6 . . ?
C21 C26 C27 111.3(3) . . ?
C21 C26 C28 111.7(3) . . ?
C27 C26 H26 107.6 . . ?
C27 C26 C28 110.7(3) . . ?
C28 C26 H26 107.6 . . ?
K1 C24 H24 115.9 . . ?
C25 C24 K1 73.51(17) . . ?
C25 C24 H24 119.1 . . ?
C23 C24 K1 81.9(2) . . ?
C23 C24 C25 121.8(3) . . ?
C23 C24 H24 119.1 . . ?
C11 C10 H10 119.4 . . ?
C9 C10 C11 121.1(3) . . ?
C9 C10 H10 119.4 . . ?
K2 C61 H61 118.0 . . ?
C60 C61 K2 70.18(18) . . ?
C60 C61 H61 118.9 . . ?
C62 C61 K2 83.4(2) . . ?
C62 C61 C60 122.1(3) . . ?
C62 C61 H61 118.9 . . ?
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 . . ?
C55 C56 H56 120.6 . . ?
C55 C56 C57 118.8(3) . . ?
C57 C56 H56 120.6 . . ?
K2 C63 H63 119.1 . . ?
C64 C63 K2 70.56(18) . . ?
C64 C63 H63 119.0 . . ?
C62 C63 K2 82.0(2) . . ?
C62 C63 C64 122.0(4) . . ?
C62 C63 H63 119.0 . . ?
C64 C68 H68 108.9 . . ?
C64 C68 H68A 103.4 . . ?
C64 C68 C69 113.2(6) . . ?
C64 C68 C70A 115(2) . . ?
C70 C68 C64 108.5(11) . . ?
C70 C68 H68 108.9 . . ?
C70 C68 C69 108.4(8) . . ?
C69 C68 H68 108.9 . . ?
C70A C68 H68A 103.4 . . ?
C69A C68 C64 114.6(8) . . ?
C69A C68 H68A 103.4 . . ?
C69A C68 C70A 114.5(12) . . ?
K1 C3 H3 125.4 . . ?
C4 C3 K1 79.57(18) . . ?
C4 C3 H3 125.4 . . ?
C4 C3 C2 107.7(4) . . ?
C2 C3 K1 71.7(2) . . ?
C2 C3 H3 125.4 . . ?
N1 C1 K1 80.59(17) . . ?
N1 C1 C5 120.8(4) . . ?
C2 C1 K1 79.6(2) . . ?
C2 C1 N1 106.1(4) . . ?
C2 C1 C5 133.1(4) . . ?
C5 C1 K1 104.8(3) . . ?
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 . . ?
C8 C9 C10 118.2(3) . . ?
C8 C9 H9 120.9 . . ?
C10 C9 H9 120.9 . . ?
K1 C2 H2 124.0 . . ?
C3 C2 K1 83.1(2) . . ?
C3 C2 H2 124.0 . . ?
C1 C2 K1 74.6(2) . . ?
C1 C2 C3 109.4(3) . . ?
C1 C2 H2 124.0 . . ?
C61 C62 C63 119.0(4) . . ?
C61 C62 H62 120.5 . . ?
C63 C62 H62 120.5 . . ?
C58 C57 H57 119.5 . . ?
C56 C57 C58 121.0(3) . . ?
C56 C57 H57 119.5 . . ?
O2 C36 H36A 109.9 . . ?
O2 C36 H36B 109.9 . . ?
O2 C36 C37 108.8(3) . . ?
H36A C36 H36B 108.3 . . ?
C37 C36 H36A 109.9 . . ?
C37 C36 H36B 109.9 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 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 . . ?
O3 C74 H74A 110.2 . . ?
O3 C74 H74B 110.2 . . ?
O3 C74 C73 107.6(4) . . ?
H74A C74 H74B 108.5 . . ?
C73 C74 H74A 110.2 . . ?
C73 C74 H74B 110.2 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C36 C37 H37A 110.7 . . ?
C36 C37 H37B 110.7 . . ?
C36 C37 C38 105.3(3) . . ?
H37A C37 H37B 108.8 . . ?
C38 C37 H37A 110.7 . . ?
C38 C37 H37B 110.7 . . ?
O3 C71 H71A 109.9 . . ?
O3 C71 H71B 109.9 . . ?
O3 C71 C72 109.0(4) . . ?
H71A C71 H71B 108.3 . . ?
C72 C71 H71A 109.9 . . ?
C72 C71 H71B 109.9 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C74 C73 H73A 110.5 . . ?
C74 C73 H73B 110.5 . . ?
H73A C73 H73B 108.6 . . ?
C72 C73 C74 106.4(4) . . ?
C72 C73 H73A 110.5 . . ?
C72 C73 H73B 110.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C71 C72 C73 107.3(4) . . ?
C71 C72 H72A 110.3 . . ?
C71 C72 H72B 110.3 . . ?
C73 C72 H72A 110.3 . . ?
C73 C72 H72B 110.3 . . ?
H72A C72 H72B 108.5 . . ?
C37 C38 H38A 110.9 . . ?
C37 C38 H38B 110.9 . . ?
H38A C38 H38B 108.9 . . ?
C39 C38 C37 104.3(4) . . ?
C39 C38 H38A 110.9 . . ?
C39 C38 H38B 110.9 . . ?
O2 C39 C38 107.0(4) . . ?
O2 C39 H39A 110.3 . . ?
O2 C39 H39B 110.3 . . ?
C38 C39 H39A 110.3 . . ?
C38 C39 H39B 110.3 . . ?
H39A C39 H39B 108.6 . . ?
C1 C5 H5A 109.5 . . ?
C1 C5 H5B 109.5 . . ?
C1 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C68 C70 H70A 109.5 . . ?
C68 C70 H70B 109.5 . . ?
C68 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
H32A C32 H32B 108.3 . . ?
C33 C32 H32A 109.8 . . ?
C33 C32 H32B 109.8 . . ?
O1 C32 H32A 109.8 . . ?
O1 C32 H32B 109.8 . . ?
O1 C32 C33 109.4(5) . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34A 111.7 . . ?
C33 C34 H34B 111.7 . . ?
C35 C34 H34A 111.7 . . ?
C35 C34 H34B 111.7 . . ?
C35 C34 C33 100.3(5) . . ?
C32 C33 C34 105.2(5) . . ?
C32 C33 H33A 110.7 . . ?
C32 C33 H33B 110.7 . . ?
C34 C33 H33A 110.7 . . ?
C34 C33 H33B 110.7 . . ?
H33A C33 H33B 108.8 . . ?
O4 C78 H78A 110.7 . . ?
O4 C78 H78B 110.7 . . ?
O4 C78 C77 105.2(6) . . ?
H78A C78 H78B 108.8 . . ?
C77 C78 H78A 110.7 . . ?
C77 C78 H78B 110.7 . . ?
C34 C35 H35A 110.5 . . ?
C34 C35 H35B 110.5 . . ?
H35A C35 H35B 108.7 . . ?
O1 C35 C34 105.9(6) . . ?
O1 C35 H35A 110.5 . . ?
O1 C35 H35B 110.5 . . ?
C78 C77 H77A 111.4 . . ?
C78 C77 H77B 111.4 . . ?
C78 C77 C76 102.0(6) . . ?
H77A C77 H77B 109.2 . . ?
C76 C77 H77A 111.4 . . ?
C76 C77 H77B 111.4 . . ?
K2 C75 H75A 78.3 . . ?
K2 C75 H75B 85.7 . . ?
O4 C75 K2 50.2(4) . . ?
O4 C75 H75A 110.2 . . ?
O4 C75 H75B 110.2 . . ?
O4 C75 C76 107.4(6) . . ?
H75A C75 H75B 108.5 . . ?
C76 C75 K2 157.0(5) . . ?
C76 C75 H75A 110.2 . . ?
C76 C75 H75B 110.2 . . ?
C77 C76 H76A 111.2 . . ?
C77 C76 H76B 111.2 . . ?
C75 C76 C77 102.9(6) . . ?
C75 C76 H76A 111.2 . . ?
C75 C76 H76B 111.2 . . ?
H76A C76 H76B 109.1 . . ?
C32 O1 K1 116.2(4) . . ?
C32 O1 C35 107.5(5) . . ?
C35 O1 K1 136.1(5) . . ?
C78A O4A K2 106.5(7) . . ?
C78A O4A C75A 113.9(10) . . ?
C75A O4A K2 138.6(10) . . ?
K2 C78A H78C 75.7 . . ?
K2 C78A H78D 88.5 . . ?
O4A C78A K2 50.5(6) . . ?
O4A C78A H78C 110.3 . . ?
O4A C78A H78D 110.3 . . ?
O4A C78A C77A 107.2(9) . . ?
H78C C78A H78D 108.5 . . ?
C77A C78A K2 156.0(9) . . ?
C77A C78A H78C 110.3 . . ?
C77A C78A H78D 110.3 . . ?
C78A C77A H77C 110.5 . . ?
C78A C77A H77D 110.5 . . ?
C78A C77A C76A 106.1(8) . . ?
H77C C77A H77D 108.7 . . ?
C76A C77A H77C 110.5 . . ?
C76A C77A H77D 110.5 . . ?
C77A C76A H76C 110.6 . . ?
C77A C76A H76D 110.6 . . ?
H76C C76A H76D 108.7 . . ?
C75A C76A C77A 105.7(8) . . ?
C75A C76A H76C 110.6 . . ?
C75A C76A H76D 110.6 . . ?
O4A C75A C76A 106.6(9) . . ?
O4A C75A H75C 110.4 . . ?
O4A C75A H75D 110.4 . . ?
C76A C75A H75C 110.4 . . ?
C76A C75A H75D 110.4 . . ?
H75C C75A H75D 108.6 . . ?
C32A O1A K1 126.0(13) . . ?
C32A O1A C35A 105.5(11) . . ?
C35A O1A K1 122.6(12) . . ?
O1A C32A H32C 111.8 . . ?
O1A C32A H32D 111.8 . . ?
O1A C32A C33A 99.9(12) . . ?
H32C C32A H32D 109.5 . . ?
C33A C32A H32C 111.8 . . ?
C33A C32A H32D 111.8 . . ?
H34C C34A H34D 109.9 . . ?
C33A C34A H34C 112.3 . . ?
C33A C34A H34D 112.3 . . ?
C35A C34A H34C 112.3 . . ?
C35A C34A H34D 112.3 . . ?
C35A C34A C33A 97.5(10) . . ?
C32A C33A C34A 103.4(10) . . ?
C32A C33A H33C 111.1 . . ?
C32A C33A H33D 111.1 . . ?
C34A C33A H33C 111.1 . . ?
C34A C33A H33D 111.1 . . ?
H33C C33A H33D 109.0 . . ?
O1A C35A C34A 91.5(14) . . ?
O1A C35A H35C 113.4 . . ?
O1A C35A H35D 113.4 . . ?
C34A C35A H35C 113.4 . . ?
C34A C35A H35D 113.4 . . ?
H35C C35A H35D 110.7 . . ?
C68 C70A H70D 109.5 . . ?
C68 C70A H70E 109.5 . . ?
C68 C70A H70F 109.5 . . ?
H70D C70A H70E 109.5 . . ?
H70D C70A H70F 109.5 . . ?
H70E C70A H70F 109.5 . . ?
C68 C69A H69D 109.5 . . ?
C68 C69A H69E 109.5 . . ?
C68 C69A H69F 109.5 . . ?
H69D C69A H69E 109.5 . . ?
H69D C69A H69F 109.5 . . ?
H69E C69A H69F 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
K1 N2 C13 N3 11.5(3) . . . . ?
K1 N2 C13 C14 -163.02(17) . . . . ?
K1 N2 C12 C7 35.1(3) . . . . ?
K1 N2 C12 C11 -138.7(2) . . . . ?
K1 N1 C7 C12 -28.5(3) . . . . ?
K1 N1 C7 C8 147.1(2) . . . . ?
K1 N1 C4 C6 116.3(3) . . . . ?
K1 N1 C4 C3 -68.3(2) . . . . ?
K1 N1 C1 C2 76.2(2) . . . . ?
K1 N1 C1 C5 -101.6(4) . . . . ?
K1 O2 C36 C37 159.1(3) . . . . ?
K1 O2 C39 C38 -150.5(3) . . . . ?
K1 C20 C25 C29 -106.6(3) . . . . ?
K1 C20 C25 C24 71.4(2) . . . . ?
K1 C20 C21 C22 -70.5(3) . . . . ?
K1 C20 C21 C26 111.4(3) . . . . ?
K1 C25 C29 C31 135.6(3) . . . . ?
K1 C25 C29 C30 10.5(3) . . . . ?
K1 C25 C24 C23 69.1(3) . . . . ?
K1 C21 C22 C23 -64.6(3) . . . . ?
K1 C21 C26 C27 -30.0(3) . . . . ?
K1 C21 C26 C28 -154.4(3) . . . . ?
K1 C4 C3 C2 -66.8(2) . . . . ?
K1 C22 C23 C24 -64.0(3) . . . . ?
K1 C23 C24 C25 -64.8(3) . . . . ?
K1 C3 C2 C1 -71.0(3) . . . . ?
K1 C1 C2 C3 76.8(3) . . . . ?
K1 O1A C32A C33A -165.3(17) . . . . ?
K1 O1A C35A C34A 142.3(18) . . . . ?
K2 N5 C51 C46 -34.1(3) . . . . ?
K2 N5 C51 C50 140.5(2) . . . . ?
K2 N5 C52 N6 -10.2(3) . . . . ?
K2 N5 C52 C53 163.32(17) . . . . ?
K2 N4 C46 C51 27.0(3) . . . . ?
K2 N4 C46 C47 -150.4(2) . . . . ?
K2 N4 C40 C41 73.3(2) . . . . ?
K2 N4 C40 C44 -109.9(3) . . . . ?
K2 N4 C43 C42 -78.6(2) . . . . ?
K2 N4 C43 C45 101.0(3) . . . . ?
K2 O3 C74 C73 176.0(3) . . . . ?
K2 O3 C71 C72 -174.0(3) . . . . ?
K2 C59 C60 C65 103.7(2) . . . . ?
K2 C59 C60 C61 -75.8(3) . . . . ?
K2 C59 C64 C63 75.0(3) . . . . ?
K2 C59 C64 C68 -108.6(3) . . . . ?
K2 O4 C78 C77 169.5(9) . . . . ?
K2 O4 C75 C76 174.1(8) . . . . ?
K2 C40 C41 C42 65.9(2) . . . . ?
K2 C60 C65 C66 -0.1(3) . . . . ?
K2 C60 C65 C67 -126.2(3) . . . . ?
K2 C60 C61 C62 -68.2(4) . . . . ?
K2 C43 C42 C41 -75.7(2) . . . . ?
K2 C41 C42 C43 68.4(2) . . . . ?
K2 C64 C63 C62 66.8(4) . . . . ?
K2 C64 C68 C70 -178.8(15) . . . . ?
K2 C64 C68 C69 60.9(13) . . . . ?
K2 C64 C68 C70A 166(2) . . . . ?
K2 C64 C68 C69A 29.4(13) . . . . ?
K2 C61 C62 C63 -63.1(4) . . . . ?
K2 C63 C62 C61 62.6(4) . . . . ?
K2 C75 C76 C77 30(3) . . . . ?
K2 O4A C78A C77A 169.8(11) . . . . ?
K2 O4A C75A C76A -169.9(15) . . . . ?
K2 C78A C77A C76A 24(4) . . . . ?
N5 C51 C46 N4 2.0(4) . . . . ?
N5 C51 C46 C47 179.3(2) . . . . ?
N5 C51 C50 C49 -178.4(3) . . . . ?
N5 C52 C53 C54 -42.9(4) . . . . ?
N5 C52 C53 C58 142.1(3) . . . . ?
N2 C13 C14 C15 43.3(4) . . . . ?
N2 C13 C14 C19 -140.3(3) . . . . ?
N2 C12 C7 N1 -1.7(4) . . . . ?
N2 C12 C7 C8 -177.2(3) . . . . ?
N2 C12 C11 C10 176.3(3) . . . . ?
N3 C13 C14 C15 -131.9(3) . . . . ?
N3 C13 C14 C19 44.5(3) . . . . ?
N3 C20 C25 K1 112.3(2) . . . . ?
N3 C20 C25 C29 5.6(4) . . . . ?
N3 C20 C25 C24 -176.3(2) . . . . ?
N3 C20 C21 K1 -114.1(2) . . . . ?
N3 C20 C21 C22 175.4(3) . . . . ?
N3 C20 C21 C26 -2.7(4) . . . . ?
N6 C52 C53 C54 131.4(3) . . . . ?
N6 C52 C53 C58 -43.7(3) . . . . ?
N6 C59 C60 K2 -110.2(2) . . . . ?
N6 C59 C60 C65 -6.5(4) . . . . ?
N6 C59 C60 C61 173.9(3) . . . . ?
N6 C59 C64 K2 111.3(2) . . . . ?
N6 C59 C64 C63 -173.7(3) . . . . ?
N6 C59 C64 C68 2.7(4) . . . . ?
N4 C46 C47 C48 175.0(3) . . . . ?
N4 C40 C41 K2 -65.22(18) . . . . ?
N4 C40 C41 C42 0.7(3) . . . . ?
N4 C43 C42 K2 73.63(19) . . . . ?
N4 C43 C42 C41 -2.1(3) . . . . ?
N1 C7 C8 C9 -173.6(3) . . . . ?
N1 C4 C3 K1 65.0(2) . . . . ?
N1 C4 C3 C2 -1.8(4) . . . . ?
N1 C1 C2 K1 -76.9(2) . . . . ?
N1 C1 C2 C3 -0.1(4) . . . . ?
O3 C74 C73 C72 -8.4(6) . . . . ?
O3 C71 C72 C73 0.1(6) . . . . ?
C51 N5 C52 N6 158.0(2) . . . . ?
C51 N5 C52 C53 -28.5(3) . . . . ?
C51 C46 C47 C48 -2.4(5) . . . . ?
C51 C50 C49 C48 0.9(5) . . . . ?
C52 N5 C51 C46 157.1(2) . . . . ?
C52 N5 C51 C50 -28.2(4) . . . . ?
C52 N6 C59 K2 21.1(3) . . . . ?
C52 N6 C59 C60 113.5(3) . . . . ?
C52 N6 C59 C64 -74.5(3) . . . . ?
C52 C53 C54 C55 -174.0(3) . . . . ?
C52 C53 C58 C57 176.5(3) . . . . ?
C13 N2 C12 C7 -154.8(2) . . . . ?
C13 N2 C12 C11 31.4(4) . . . . ?
C13 N3 C20 K1 -20.8(3) . . . . ?
C13 N3 C20 C25 -111.8(3) . . . . ?
C13 N3 C20 C21 74.9(3) . . . . ?
C13 C14 C15 C16 175.9(3) . . . . ?
C13 C14 C19 C18 -177.1(3) . . . . ?
C14 C15 C16 C17 0.7(5) . . . . ?
C14 C19 C18 C17 1.5(5) . . . . ?
O2 C36 C37 C38 3.7(5) . . . . ?
C53 C54 C55 C56 -1.9(5) . . . . ?
C53 C58 C57 C56 -2.9(6) . . . . ?
C20 N3 C13 N2 7.8(4) . . . . ?
C20 N3 C13 C14 -177.1(2) . . . . ?
C20 C25 C29 C31 -139.8(3) . . . . ?
C20 C25 C29 C30 95.1(4) . . . . ?
C20 C25 C24 K1 -67.8(2) . . . . ?
C20 C25 C24 C23 1.3(4) . . . . ?
C20 C21 C22 K1 65.0(2) . . . . ?
C20 C21 C22 C23 0.4(5) . . . . ?
C20 C21 C26 C27 -115.1(3) . . . . ?
C20 C21 C26 C28 120.6(3) . . . . ?
C46 N4 C40 K2 110.7(2) . . . . ?
C46 N4 C40 C41 -176.0(2) . . . . ?
C46 N4 C40 C44 0.8(4) . . . . ?
C46 N4 C43 K2 -104.7(2) . . . . ?
C46 N4 C43 C42 176.8(2) . . . . ?
C46 N4 C43 C45 -3.6(4) . . . . ?
C46 C51 C50 C49 -3.5(4) . . . . ?
C46 C47 C48 C49 -0.5(5) . . . . ?
C12 N2 C13 N3 -158.2(2) . . . . ?
C12 N2 C13 C14 27.3(3) . . . . ?
C12 C7 C8 C9 2.0(5) . . . . ?
C12 C11 C10 C9 -0.7(5) . . . . ?
C59 N6 C52 N5 -9.7(4) . . . . ?
C59 N6 C52 C53 176.1(2) . . . . ?
C59 C60 C65 C66 -81.1(3) . . . . ?
C59 C60 C65 C67 152.8(3) . . . . ?
C59 C60 C61 K2 68.1(2) . . . . ?
C59 C60 C61 C62 -0.2(5) . . . . ?
C59 C64 C63 K2 -66.7(2) . . . . ?
C59 C64 C63 C62 0.1(5) . . . . ?
C59 C64 C68 C70 -95.9(15) . . . . ?
C59 C64 C68 C69 143.8(12) . . . . ?
C59 C64 C68 C70A -112(2) . . . . ?
C59 C64 C68 C69A 112.3(13) . . . . ?
C50 C51 C46 N4 -173.2(2) . . . . ?
C50 C51 C46 C47 4.1(4) . . . . ?
C50 C49 C48 C47 1.2(5) . . . . ?
C54 C53 C58 C57 1.2(5) . . . . ?
C54 C55 C56 C57 0.3(5) . . . . ?
C7 N1 C4 K1 -110.8(3) . . . . ?
C7 N1 C4 C6 5.5(5) . . . . ?
C7 N1 C4 C3 -179.1(3) . . . . ?
C7 N1 C1 K1 103.7(2) . . . . ?
C7 N1 C1 C2 179.9(3) . . . . ?
C7 N1 C1 C5 2.0(5) . . . . ?
C7 C12 C11 C10 2.2(4) . . . . ?
C7 C8 C9 C10 -0.3(5) . . . . ?
O4 C78 C77 C76 34.3(13) . . . . ?
O4 C75 C76 C77 18.5(14) . . . . ?
C40 N4 C46 C51 -72.2(3) . . . . ?
C40 N4 C46 C47 110.3(3) . . . . ?
C40 N4 C43 K2 81.20(18) . . . . ?
C40 N4 C43 C42 2.6(3) . . . . ?
C40 N4 C43 C45 -177.8(3) . . . . ?
C40 C41 C42 K2 -67.5(2) . . . . ?
C40 C41 C42 C43 0.9(4) . . . . ?
C60 C59 C64 K2 -76.8(2) . . . . ?
C60 C59 C64 C63 -1.9(4) . . . . ?
C60 C59 C64 C68 174.6(3) . . . . ?
C60 C61 C62 C63 -1.5(6) . . . . ?
C15 C14 C19 C18 -0.5(4) . . . . ?
C25 C20 C21 K1 72.6(2) . . . . ?
C25 C20 C21 C22 2.1(4) . . . . ?
C25 C20 C21 C26 -176.0(3) . . . . ?
C21 C20 C25 K1 -74.3(2) . . . . ?
C21 C20 C25 C29 179.0(3) . . . . ?
C21 C20 C25 C24 -2.9(4) . . . . ?
C21 C22 C23 K1 62.0(3) . . . . ?
C21 C22 C23 C24 -2.0(5) . . . . ?
C43 N4 C46 C51 114.6(3) . . . . ?
C43 N4 C46 C47 -62.8(3) . . . . ?
C43 N4 C40 K2 -75.31(18) . . . . ?
C43 N4 C40 C41 -2.0(3) . . . . ?
C43 N4 C40 C44 174.8(3) . . . . ?
C19 C14 C15 C16 -0.6(4) . . . . ?
C4 N1 C7 C12 69.2(4) . . . . ?
C4 N1 C7 C8 -115.1(3) . . . . ?
C4 N1 C1 K1 -77.1(2) . . . . ?
C4 N1 C1 C2 -1.0(3) . . . . ?
C4 N1 C1 C5 -178.8(3) . . . . ?
C4 C3 C2 K1 72.2(2) . . . . ?
C4 C3 C2 C1 1.2(4) . . . . ?
C11 C12 C7 N1 172.6(2) . . . . ?
C11 C12 C7 C8 -2.9(4) . . . . ?
C11 C10 C9 C8 -0.4(5) . . . . ?
C64 C59 C60 K2 77.7(2) . . . . ?
C64 C59 C60 C65 -178.6(3) . . . . ?
C64 C59 C60 C61 1.9(4) . . . . ?
C64 C63 C62 C61 1.6(6) . . . . ?
C44 C40 C41 K2 118.3(3) . . . . ?
C44 C40 C41 C42 -175.7(3) . . . . ?
C18 C17 C16 C15 0.3(5) . . . . ?
C22 C21 C26 C27 66.8(4) . . . . ?
C22 C21 C26 C28 -57.5(4) . . . . ?
C22 C23 C24 K1 65.9(3) . . . . ?
C22 C23 C24 C25 1.1(5) . . . . ?
C55 C56 C57 C58 2.1(6) . . . . ?
C65 C60 C61 K2 -111.5(3) . . . . ?
C65 C60 C61 C62 -179.7(3) . . . . ?
C58 C53 C54 C55 1.1(4) . . . . ?
C16 C17 C18 C19 -1.4(5) . . . . ?
C6 C4 C3 K1 -120.0(3) . . . . ?
C6 C4 C3 C2 173.2(3) . . . . ?
C29 C25 C24 K1 110.2(3) . . . . ?
C29 C25 C24 C23 179.3(3) . . . . ?
C26 C21 C22 K1 -116.9(3) . . . . ?
C26 C21 C22 C23 178.5(3) . . . . ?
C24 C25 C29 C31 42.2(4) . . . . ?
C24 C25 C29 C30 -82.9(4) . . . . ?
C61 C60 C65 C66 98.4(4) . . . . ?
C61 C60 C65 C67 -27.7(4) . . . . ?
C45 C43 C42 K2 -106.0(3) . . . . ?
C45 C43 C42 C41 178.3(3) . . . . ?
C63 C64 C68 C70 80.5(15) . . . . ?
C63 C64 C68 C69 -39.8(13) . . . . ?
C63 C64 C68 C70A 65(2) . . . . ?
C63 C64 C68 C69A -71.3(14) . . . . ?
C68 C64 C63 K2 116.9(3) . . . . ?
C68 C64 C63 C62 -176.4(4) . . . . ?
C1 N1 C7 C12 -111.8(3) . . . . ?
C1 N1 C7 C8 63.9(4) . . . . ?
C1 N1 C4 K1 70.1(2) . . . . ?
C1 N1 C4 C6 -173.7(3) . . . . ?
C1 N1 C4 C3 1.7(3) . . . . ?
C36 O2 C39 C38 28.7(6) . . . . ?
C36 C37 C38 C39 13.2(6) . . . . ?
C74 O3 C71 C72 -5.5(6) . . . . ?
C74 C73 C72 C71 5.1(7) . . . . ?
C37 C38 C39 O2 -25.9(6) . . . . ?
C71 O3 C74 C73 8.7(6) . . . . ?
C39 O2 C36 C37 -20.1(5) . . . . ?
C5 C1 C2 K1 100.5(5) . . . . ?
C5 C1 C2 C3 177.3(4) . . . . ?
C34 C35 O1 K1 139.2(7) . . . . ?
C34 C35 O1 C32 -35.8(10) . . . . ?
C33 C32 O1 K1 -150.1(6) . . . . ?
C33 C32 O1 C35 26.1(11) . . . . ?
C33 C34 C35 O1 29.6(10) . . . . ?
C78 O4 C75 K2 -171.2(11) . . . . ?
C78 O4 C75 C76 2.9(14) . . . . ?
C78 C77 C76 C75 -31.9(14) . . . . ?
C35 C34 C33 C32 -14.3(10) . . . . ?
C75 O4 C78 C77 -24.2(13) . . . . ?
O1 C32 C33 C34 -6.1(11) . . . . ?
O4A C78A C77A C76A 5(2) . . . . ?
C78A O4A C75A C76A -4(2) . . . . ?
C78A C77A C76A C75A -7(2) . . . . ?
C77A C76A C75A O4A 6(2) . . . . ?
C75A O4A C78A K2 -170(2) . . . . ?
C75A O4A C78A C77A -1(2) . . . . ?
O1A C32A C33A C34A -2(2) . . . . ?
C32A O1A C35A C34A -63(2) . . . . ?
C33A C34A C35A O1A 55.9(17) . . . . ?
C35A O1A C32A C33A 42(2) . . . . ?
C35A C34A C33A C32A -35(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT910_complex2            
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         23 Note  
RESPONSE: This number of missing data will have had no effect on
 the structure that was obtained.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_complex4
_database_code_depnum_ccdc_archive 'CCDC 2067414'
loop_
_audit_author_name
_audit_author_address
'Liping Guo'
;Bengbu University
China
;
_audit_update_record             
;
2021-12-15 deposited with the CCDC.	2021-12-20 downloaded from the CCDC.
;
_audit_creation_date             2021-12-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C43 H58 Cl2 Er N3 O3, C4 H8 O'
_chemical_formula_sum            'C47 H66 Cl2 Er N3 O4'
_chemical_formula_weight         975.18
_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'
Er Er -0.2586 4.9576 '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                   11.3647(11)
_cell_length_b                   13.1600(12)
_cell_length_c                   17.0082(16)
_cell_angle_alpha                93.1440(10)
_cell_angle_beta                 95.9930(10)
_cell_angle_gamma                110.9720(10)
_cell_volume                     2350.6(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9982
_cell_measurement_temperature    298.15
_cell_measurement_theta_max      27.283
_cell_measurement_theta_min      2.325
_shelx_estimated_absorpt_T_max   0.697
_shelx_estimated_absorpt_T_min   0.675
_exptl_absorpt_coefficient_mu    1.942
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.1356
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1637 before and 0.0534 after correction.
The Ratio of minimum to maximum transmission is 0.1819.
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    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1006
_exptl_crystal_mounting_method   
'The title complex was mounted in a sealed capillary.'
_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          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0426
_diffrn_reflns_av_unetI/netI     0.0507
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            27624
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.530
_diffrn_reflns_theta_min         1.210
_diffrn_ambient_temperature      298.15
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_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_target            Mo
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9089
_reflns_number_total             10667
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       'Bruker SMART APEX II diffractrometer'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.049
_refine_diff_density_min         -1.041
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     603
_refine_ls_number_reflns         10667
_refine_ls_number_restraints     380
_refine_ls_R_factor_all          0.0469
_refine_ls_R_factor_gt           0.0368
_refine_ls_restrained_S_all      1.057
_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)+(0.0472P)²+0.3142P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0882
_refine_ls_wR_factor_ref         0.0927
_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
 O1A-C4A = O1A-C1A
 1.43 with sigma of 0.01
 C4A-C3A = C3A-C2A = C2A-C1A
 1.54 with sigma of 0.01
 C4B-C3B = C3B-C2B = C2B-C1B
 1.54 with sigma of 0.01
 O1B-C4B = O1B-C1B
 1.43 with sigma of 0.01
 C41A-C40A = C41-C40 = C42-C41 = C42A-C41A = C43A-C42A = C43-C42
 1.54 with sigma of 0.01
 O3-C43A = O3-C43 = O3-C40A = O3-C40
 1.43 with sigma of 0.01
 C1A-C3A = C2A-C4A
 2.515 with sigma of 0.02
 C3B-C1B = C2B-C4B
 2.515 with sigma of 0.02
 C4B-C1B = C1A-C4A
 2.336 with sigma of 0.02
 C43A-C40A = C43-C40
 2.336 with sigma of 0.02
 C43A-C41A = C42A-C40A = C40-C42 = C41-C43
 2.515 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O1A \\sim C1A \\sim C2A \\sim C3A \\sim C4A \\sim O1B \\sim C1B \\sim C2B \\sim
C3B \\sim C4B: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
C40 \\sim C41 \\sim C42 \\sim C43 \\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
4. Rigid body (RIGU) restrains
 C4A, O1A, C1A, C2A, C3A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C3B, O1B, C1B, C4B, C2B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C42A, C41A, C40A, C43A, O3
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C41, C40, O3, C42, C43
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
5. Others
 Sof(O1B)=Sof(C1B)=Sof(H1BA)=Sof(H1BB)=Sof(C2B)=Sof(H2BA)=Sof(H2BB)=Sof(C3B)=
 Sof(H3BA)=Sof(H3BB)=Sof(C4B)=Sof(H4BA)=Sof(H4BB)=1-FVAR(1)
 Sof(O1A)=Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(C2A)=Sof(H2AA)=Sof(H2AB)=Sof(C3A)=
 Sof(H3AA)=Sof(H3AB)=Sof(C4A)=Sof(H4AA)=Sof(H4AB)=FVAR(1)
 Sof(C40A)=Sof(H40C)=Sof(H40D)=Sof(C41A)=Sof(H41C)=Sof(H41D)=Sof(C42A)=
 Sof(H42C)=Sof(H42D)=Sof(C43A)=Sof(H43C)=Sof(H43D)=1-FVAR(2)
 Sof(C40)=Sof(H40A)=Sof(H40B)=Sof(C41)=Sof(H41A)=Sof(H41B)=Sof(C42)=Sof(H42A)=
 Sof(H42B)=Sof(C43)=Sof(H43A)=Sof(H43B)=FVAR(2)
6.a Ternary CH refined with riding coordinates:
 C26(H26), C29(H29)
6.b Secondary CH2 refined with riding coordinates:
 C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B), C35(H35A,H35B), C36(H36A,
 H36B), C37(H37A,H37B), C38(H38A,H38B), C39(H39A,H39B), C40(H40A,H40B),
 C41(H41A,H41B), C42(H42A,H42B), C43(H43A,H43B), C1A(H1AA,H1AB), C2A(H2AA,H2AB),
  C3A(H3AA,H3AB), C4A(H4AA,H4AB), C1B(H1BA,H1BB), C2B(H2BA,H2BB), C3B(H3BA,
 H3BB), C4B(H4BA,H4BB), C40A(H40C,H40D), C41A(H41C,H41D), C42A(H42C,H42D),
 C43A(H43C,H43D)
6.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C8(H8), C9(H9), C10(H10), C11(H11), C15(H15), C16(H16),
 C17(H17), C18(H18), C19(H19), C22(H22), C23(H23), C24(H24)
6.d Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C),
 C30(H30A,H30B,H30C), C31(H31A,H31B,H31C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Er1 Er 0.59041(2) 0.55498(2) 0.23305(2) 0.03549(6) Uani 1 1 d . . . . .
Cl1 Cl 0.71939(12) 0.54474(9) 0.36428(6) 0.0622(3) Uani 1 1 d . . . . .
Cl2 Cl 0.43669(10) 0.52491(8) 0.10460(5) 0.0526(2) Uani 1 1 d . . . . .
O1 O 0.7223(3) 0.4758(2) 0.16977(16) 0.0523(7) Uani 1 1 d . . . . .
O2 O 0.4859(3) 0.3501(2) 0.22582(18) 0.0607(8) Uani 1 1 d . . . . .
O3 O 0.4156(3) 0.5156(2) 0.30881(17) 0.0647(8) Uani 1 1 d D . . . .
N1 N 0.9858(3) 0.8991(3) 0.2098(2) 0.0542(8) Uani 1 1 d . . . . .
N2 N 0.7325(3) 0.7141(2) 0.18509(16) 0.0361(6) Uani 1 1 d . . . . .
N3 N 0.5975(3) 0.7383(2) 0.26374(15) 0.0351(6) Uani 1 1 d . . . . .
C1 C 1.0181(4) 0.8759(4) 0.2860(3) 0.0604(11) Uani 1 1 d . . . . .
C2 C 1.0746(5) 0.9742(5) 0.3300(3) 0.0852(17) Uani 1 1 d . . . . .
H2 H 1.104414 0.983943 0.383926 0.102 Uiso 1 1 calc R U . . .
C3 C 1.0814(5) 1.0580(5) 0.2824(4) 0.0876(17) Uani 1 1 d . . . . .
H3 H 1.116569 1.132550 0.298717 0.105 Uiso 1 1 calc R U . . .
C4 C 1.0270(4) 1.0114(4) 0.2073(3) 0.0718(13) Uani 1 1 d . . . . .
C5 C 0.9944(5) 0.7643(4) 0.3069(3) 0.0736(14) Uani 1 1 d . . . . .
H5A H 0.904398 0.724272 0.301825 0.110 Uiso 1 1 calc R U . . .
H5B H 1.031369 0.766943 0.360728 0.110 Uiso 1 1 calc R U . . .
H5C H 1.031823 0.728625 0.271883 0.110 Uiso 1 1 calc R U . . .
C6 C 1.0103(5) 1.0655(4) 0.1344(4) 0.0930(19) Uani 1 1 d . . . . .
H6A H 1.073839 1.065320 0.101409 0.139 Uiso 1 1 calc R U . . .
H6B H 1.018915 1.139500 0.149172 0.139 Uiso 1 1 calc R U . . .
H6C H 0.927340 1.026375 0.105592 0.139 Uiso 1 1 calc R U . . .
C7 C 0.9404(3) 0.8226(3) 0.1410(2) 0.0444(8) Uani 1 1 d . . . . .
C8 C 1.0194(4) 0.8323(4) 0.0823(3) 0.0595(11) Uani 1 1 d . . . . .
H8 H 1.100047 0.886744 0.090796 0.071 Uiso 1 1 calc R U . . .
C9 C 0.9837(4) 0.7653(4) 0.0125(3) 0.0647(12) Uani 1 1 d . . . . .
H9 H 1.039144 0.773937 -0.025287 0.078 Uiso 1 1 calc R U . . .
C10 C 0.8634(4) 0.6844(4) -0.0007(2) 0.0581(11) Uani 1 1 d . . . . .
H10 H 0.837445 0.637859 -0.047525 0.070 Uiso 1 1 calc R U . . .
C11 C 0.7820(4) 0.6731(3) 0.0561(2) 0.0449(8) Uani 1 1 d . . . . .
H11 H 0.700888 0.619480 0.046088 0.054 Uiso 1 1 calc R U . . .
C12 C 0.8177(3) 0.7398(3) 0.1283(2) 0.0387(7) Uani 1 1 d . . . . .
C13 C 0.6740(3) 0.7795(3) 0.21021(18) 0.0331(7) Uani 1 1 d . . . . .
C14 C 0.6840(3) 0.8835(3) 0.1739(2) 0.0384(7) Uani 1 1 d . . . . .
C15 C 0.6612(4) 0.8793(3) 0.0915(2) 0.0480(9) Uani 1 1 d . . . . .
H15 H 0.643717 0.814093 0.060311 0.058 Uiso 1 1 calc R U . . .
C16 C 0.6646(4) 0.9731(4) 0.0559(3) 0.0615(11) Uani 1 1 d . . . . .
H16 H 0.647664 0.969894 0.000972 0.074 Uiso 1 1 calc R U . . .
C17 C 0.6928(5) 1.0702(4) 0.1018(3) 0.0722(13) Uani 1 1 d . . . . .
H17 H 0.696011 1.132833 0.077804 0.087 Uiso 1 1 calc R U . . .
C18 C 0.7161(5) 1.0747(3) 0.1824(3) 0.0691(13) Uani 1 1 d . . . . .
H18 H 0.734406 1.140436 0.213221 0.083 Uiso 1 1 calc R U . . .
C19 C 0.7126(4) 0.9815(3) 0.2190(2) 0.0521(10) Uani 1 1 d . . . . .
H19 H 0.729631 0.985625 0.274030 0.063 Uiso 1 1 calc R U . . .
C20 C 0.5280(3) 0.7944(3) 0.3012(2) 0.0407(8) Uani 1 1 d . . . . .
C21 C 0.4224(4) 0.8106(3) 0.2612(2) 0.0461(9) Uani 1 1 d . . . . .
C22 C 0.3589(4) 0.8634(4) 0.3040(3) 0.0656(12) Uani 1 1 d . . . . .
H22 H 0.288841 0.874596 0.278302 0.079 Uiso 1 1 calc R U . . .
C23 C 0.3968(5) 0.8991(4) 0.3827(3) 0.0789(15) Uani 1 1 d . . . . .
H23 H 0.353908 0.935473 0.409432 0.095 Uiso 1 1 calc R U . . .
C24 C 0.4979(5) 0.8814(4) 0.4223(3) 0.0692(13) Uani 1 1 d . . . . .
H24 H 0.521758 0.904866 0.476164 0.083 Uiso 1 1 calc R U . . .
C25 C 0.5656(4) 0.8291(3) 0.3836(2) 0.0495(9) Uani 1 1 d . . . . .
C26 C 0.3717(4) 0.7722(3) 0.1748(2) 0.0539(10) Uani 1 1 d . . . . .
H26 H 0.428919 0.741221 0.152220 0.065 Uiso 1 1 calc R U . . .
C27 C 0.3691(5) 0.8685(4) 0.1284(3) 0.0749(14) Uani 1 1 d . . . . .
H27A H 0.310901 0.898193 0.148267 0.112 Uiso 1 1 calc R U . . .
H27B H 0.342002 0.843384 0.073048 0.112 Uiso 1 1 calc R U . . .
H27C H 0.452673 0.924066 0.134777 0.112 Uiso 1 1 calc R U . . .
C28 C 0.2377(5) 0.6822(4) 0.1655(3) 0.0804(15) Uani 1 1 d . . . . .
H28A H 0.243187 0.617436 0.186359 0.121 Uiso 1 1 calc R U . . .
H28B H 0.203477 0.665902 0.110322 0.121 Uiso 1 1 calc R U . . .
H28C H 0.183287 0.707296 0.194208 0.121 Uiso 1 1 calc R U . . .
C29 C 0.6783(5) 0.8115(4) 0.4288(2) 0.0636(12) Uani 1 1 d . . . . .
H29 H 0.688782 0.748953 0.400524 0.076 Uiso 1 1 calc R U . . .
C30 C 0.8011(5) 0.9091(6) 0.4303(4) 0.103(2) Uani 1 1 d . . . . .
H30A H 0.820759 0.919304 0.377115 0.154 Uiso 1 1 calc R U . . .
H30B H 0.868909 0.896238 0.461573 0.154 Uiso 1 1 calc R U . . .
H30C H 0.791359 0.973388 0.453320 0.154 Uiso 1 1 calc R U . . .
C31 C 0.6595(7) 0.7841(5) 0.5141(3) 0.0972(19) Uani 1 1 d . . . . .
H31A H 0.664339 0.848248 0.546027 0.146 Uiso 1 1 calc R U . . .
H31B H 0.724657 0.759054 0.535609 0.146 Uiso 1 1 calc R U . . .
H31C H 0.577643 0.727678 0.514127 0.146 Uiso 1 1 calc R U . . .
C32 C 0.8517(5) 0.4923(5) 0.1969(3) 0.0921(18) Uani 1 1 d . . . . .
H32A H 0.858721 0.472820 0.250936 0.110 Uiso 1 1 calc R U . . .
H32B H 0.904286 0.568818 0.196867 0.110 Uiso 1 1 calc R U . . .
C33 C 0.8955(6) 0.4260(6) 0.1460(4) 0.112(2) Uani 1 1 d . . . . .
H33A H 0.893010 0.359838 0.169459 0.135 Uiso 1 1 calc R U . . .
H33B H 0.981735 0.466118 0.136064 0.135 Uiso 1 1 calc R U . . .
C34 C 0.8038(6) 0.3994(5) 0.0703(4) 0.0938(19) Uani 1 1 d . . . . .
H34A H 0.833605 0.454049 0.033613 0.113 Uiso 1 1 calc R U . . .
H34B H 0.791731 0.328115 0.044618 0.113 Uiso 1 1 calc R U . . .
C35 C 0.6835(5) 0.4005(4) 0.0983(3) 0.0690(13) Uani 1 1 d . . . . .
H35A H 0.635340 0.424994 0.058160 0.083 Uiso 1 1 calc R U . . .
H35B H 0.631013 0.327988 0.109636 0.083 Uiso 1 1 calc R U . . .
C36 C 0.5271(8) 0.2879(4) 0.2816(4) 0.115(3) Uani 1 1 d . . . . .
H36A H 0.520172 0.312362 0.335205 0.138 Uiso 1 1 calc R U . . .
H36B H 0.615403 0.298275 0.278618 0.138 Uiso 1 1 calc R U . . .
C37 C 0.4467(7) 0.1714(4) 0.2626(4) 0.100(2) Uani 1 1 d . . . . .
H37A H 0.380197 0.149508 0.296574 0.120 Uiso 1 1 calc R U . . .
H37B H 0.497040 0.125671 0.269095 0.120 Uiso 1 1 calc R U . . .
C38 C 0.3915(6) 0.1629(4) 0.1778(4) 0.0956(19) Uani 1 1 d . . . . .
H38A H 0.308053 0.105405 0.167151 0.115 Uiso 1 1 calc R U . . .
H38B H 0.446268 0.148173 0.142364 0.115 Uiso 1 1 calc R U . . .
C39 C 0.3831(5) 0.2742(4) 0.1682(4) 0.096(2) Uani 1 1 d . . . . .
H39A H 0.394673 0.293788 0.114591 0.115 Uiso 1 1 calc R U . . .
H39B H 0.301231 0.274539 0.179408 0.115 Uiso 1 1 calc R U . . .
C40 C 0.424(2) 0.490(2) 0.3901(7) 0.107(3) Uani 0.307(11) 1 d D U P A 1
H40A H 0.511127 0.514057 0.415239 0.129 Uiso 0.307(11) 1 calc R U P A 1
H40B H 0.381339 0.412547 0.394375 0.129 Uiso 0.307(11) 1 calc R U P A 1
C41 C 0.352(2) 0.559(2) 0.4243(9) 0.118(3) Uani 0.307(11) 1 d D U P A 1
H41A H 0.315238 0.528772 0.470955 0.141 Uiso 0.307(11) 1 calc R U P A 1
H41B H 0.408269 0.633941 0.438755 0.141 Uiso 0.307(11) 1 calc R U P A 1
C42 C 0.247(2) 0.551(2) 0.3571(11) 0.110(3) Uani 0.307(11) 1 d D U P A 1
H42A H 0.166082 0.496850 0.365201 0.132 Uiso 0.307(11) 1 calc R U P A 1
H42B H 0.237607 0.621110 0.353339 0.132 Uiso 0.307(11) 1 calc R U P A 1
C43 C 0.2940(15) 0.517(3) 0.2824(8) 0.102(3) Uani 0.307(11) 1 d D U P A 1
H43A H 0.236964 0.444910 0.258890 0.123 Uiso 0.307(11) 1 calc R U P A 1
H43B H 0.299480 0.568744 0.243341 0.123 Uiso 0.307(11) 1 calc R U P A 1
O1A O 0.1153(18) 0.7034(14) 0.6400(8) 0.191(4) Uani 0.502(7) 1 d D U P B 1
C1A C 0.117(2) 0.6233(13) 0.5816(9) 0.194(4) Uani 0.502(7) 1 d D U P B 1
H1AA H 0.058794 0.550547 0.588326 0.233 Uiso 0.502(7) 1 calc R U P B 1
H1AB H 0.201703 0.622672 0.579384 0.233 Uiso 0.502(7) 1 calc R U P B 1
C2A C 0.071(2) 0.6699(15) 0.5118(10) 0.195(4) Uani 0.502(7) 1 d D U P B 1
H2AA H -0.015701 0.625269 0.490426 0.234 Uiso 0.502(7) 1 calc R U P B 1
H2AB H 0.124954 0.676170 0.470107 0.234 Uiso 0.502(7) 1 calc R U P B 1
C3A C 0.081(2) 0.7851(15) 0.5478(12) 0.200(4) Uani 0.502(7) 1 d D U P B 1
H3AA H 0.104928 0.838766 0.509673 0.239 Uiso 0.502(7) 1 calc R U P B 1
H3AB H 0.001949 0.782601 0.565309 0.239 Uiso 0.502(7) 1 calc R U P B 1
C4A C 0.188(2) 0.8109(13) 0.6189(11) 0.200(4) Uani 0.502(7) 1 d D U P B 1
H4AA H 0.270502 0.818642 0.604126 0.240 Uiso 0.502(7) 1 calc R U P B 1
H4AB H 0.193183 0.870717 0.656822 0.240 Uiso 0.502(7) 1 calc R U P B 1
O1B O 0.2558(15) 0.7591(14) 0.5716(8) 0.206(4) Uani 0.498(7) 1 d D U P B 2
C1B C 0.1527(18) 0.715(2) 0.5101(9) 0.200(4) Uani 0.498(7) 1 d D U P B 2
H1BA H 0.137877 0.639169 0.495414 0.240 Uiso 0.498(7) 1 calc R U P B 2
H1BB H 0.172122 0.754861 0.463622 0.240 Uiso 0.498(7) 1 calc R U P B 2
C2B C 0.0316(18) 0.726(2) 0.5393(10) 0.197(4) Uani 0.498(7) 1 d D U P B 2
H2BA H 0.006321 0.778725 0.511494 0.237 Uiso 0.498(7) 1 calc R U P B 2
H2BB H -0.038663 0.655970 0.531752 0.237 Uiso 0.498(7) 1 calc R U P B 2
C3B C 0.0742(19) 0.765(2) 0.6277(9) 0.190(4) Uani 0.498(7) 1 d D U P B 2
H3BA H 0.013695 0.720097 0.659717 0.228 Uiso 0.498(7) 1 calc R U P B 2
H3BB H 0.082130 0.840483 0.638228 0.228 Uiso 0.498(7) 1 calc R U P B 2
C4B C 0.2063(18) 0.753(2) 0.6461(8) 0.187(4) Uani 0.498(7) 1 d D U P B 2
H4BA H 0.262585 0.811691 0.684858 0.224 Uiso 0.498(7) 1 calc R U P B 2
H4BB H 0.196453 0.683640 0.666664 0.224 Uiso 0.498(7) 1 calc R U P B 2
C40A C 0.4244(8) 0.5411(10) 0.3922(4) 0.104(3) Uani 0.693(11) 1 d D U P A 2
H40C H 0.479432 0.616685 0.407646 0.125 Uiso 0.693(11) 1 calc R U P A 2
H40D H 0.459098 0.494397 0.421104 0.125 Uiso 0.693(11) 1 calc R U P A 2
C41A C 0.2909(9) 0.5223(12) 0.4105(6) 0.127(3) Uani 0.693(11) 1 d D U P A 2
H41C H 0.268761 0.470846 0.450132 0.152 Uiso 0.693(11) 1 calc R U P A 2
H41D H 0.285743 0.590568 0.431034 0.152 Uiso 0.693(11) 1 calc R U P A 2
C42A C 0.2015(8) 0.4776(12) 0.3349(6) 0.122(3) Uani 0.693(11) 1 d D U P A 2
H42C H 0.173102 0.532893 0.313325 0.146 Uiso 0.693(11) 1 calc R U P A 2
H42D H 0.127899 0.415092 0.343284 0.146 Uiso 0.693(11) 1 calc R U P A 2
C43A C 0.2825(6) 0.4443(10) 0.2805(5) 0.100(3) Uani 0.693(11) 1 d D U P A 2
H43C H 0.271202 0.368034 0.283517 0.120 Uiso 0.693(11) 1 calc R U P A 2
H43D H 0.259055 0.454567 0.225846 0.120 Uiso 0.693(11) 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
Er1 Cl1 2.5769(10) . ?
Er1 Cl2 2.5680(9) . ?
Er1 O1 2.413(3) . ?
Er1 O2 2.518(3) . ?
Er1 O3 2.398(3) . ?
Er1 N2 2.387(3) . ?
Er1 N3 2.411(3) . ?
O1 C32 1.428(6) . ?
O1 C35 1.448(5) . ?
O2 C36 1.435(6) . ?
O2 C39 1.463(6) . ?
O3 C40 1.442(9) . ?
O3 C43 1.414(9) . ?
O3 C40A 1.425(6) . ?
O3 C43A 1.478(6) . ?
N1 C1 1.390(5) . ?
N1 C4 1.385(6) . ?
N1 C7 1.422(5) . ?
N2 C12 1.408(4) . ?
N2 C13 1.340(4) . ?
N3 C13 1.327(4) . ?
N3 C20 1.430(4) . ?
C1 C2 1.359(7) . ?
C1 C5 1.466(7) . ?
C2 H2 0.9300 . ?
C2 C3 1.388(8) . ?
C3 H3 0.9300 . ?
C3 C4 1.366(8) . ?
C4 C6 1.492(7) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 C8 1.392(5) . ?
C7 C12 1.415(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.371(6) . ?
C9 H9 0.9300 . ?
C9 C10 1.386(6) . ?
C10 H10 0.9300 . ?
C10 C11 1.384(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.402(5) . ?
C13 C14 1.504(5) . ?
C14 C15 1.392(5) . ?
C14 C19 1.378(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.394(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.375(6) . ?
C17 H17 0.9300 . ?
C17 C18 1.362(7) . ?
C18 H18 0.9300 . ?
C18 C19 1.396(6) . ?
C19 H19 0.9300 . ?
C20 C21 1.407(5) . ?
C20 C25 1.420(5) . ?
C21 C22 1.396(5) . ?
C21 C26 1.510(5) . ?
C22 H22 0.9300 . ?
C22 C23 1.364(7) . ?
C23 H23 0.9300 . ?
C23 C24 1.369(7) . ?
C24 H24 0.9300 . ?
C24 C25 1.391(6) . ?
C25 C29 1.521(6) . ?
C26 H26 0.9800 . ?
C26 C27 1.537(6) . ?
C26 C28 1.544(6) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29 0.9800 . ?
C29 C30 1.518(7) . ?
C29 C31 1.532(6) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C33 1.442(7) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C34 1.507(9) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 C35 1.499(7) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 C37 1.474(7) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 C38 1.493(8) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 C39 1.518(7) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 C41 1.547(10) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 C42 1.534(9) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 C43 1.533(9) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
O1A C1A 1.416(9) . ?
O1A C4A 1.447(10) . ?
C1A H1AA 0.9700 . ?
C1A H1AB 0.9700 . ?
C1A C2A 1.495(9) . ?
C2A H2AA 0.9700 . ?
C2A H2AB 0.9700 . ?
C2A C3A 1.564(9) . ?
C3A H3AA 0.9700 . ?
C3A H3AB 0.9700 . ?
C3A C4A 1.548(10) . ?
C4A H4AA 0.9700 . ?
C4A H4AB 0.9700 . ?
O1B C1B 1.412(9) . ?
O1B C4B 1.435(9) . ?
C1B H1BA 0.9700 . ?
C1B H1BB 0.9700 . ?
C1B C2B 1.559(10) . ?
C2B H2BA 0.9700 . ?
C2B H2BB 0.9700 . ?
C2B C3B 1.531(9) . ?
C3B H3BA 0.9700 . ?
C3B H3BB 0.9700 . ?
C3B C4B 1.566(10) . ?
C4B H4BA 0.9700 . ?
C4B H4BB 0.9700 . ?
C40A H40C 0.9700 . ?
C40A H40D 0.9700 . ?
C40A C41A 1.515(8) . ?
C41A H41C 0.9700 . ?
C41A H41D 0.9700 . ?
C41A C42A 1.499(8) . ?
C42A H42C 0.9700 . ?
C42A H42D 0.9700 . ?
C42A C43A 1.523(8) . ?
C43A H43C 0.9700 . ?
C43A H43D 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
Cl2 Er1 Cl1 168.59(3) . . ?
O1 Er1 Cl1 85.49(7) . . ?
O1 Er1 Cl2 92.75(7) . . ?
O1 Er1 O2 71.94(10) . . ?
O2 Er1 Cl1 87.09(7) . . ?
O2 Er1 Cl2 81.66(7) . . ?
O3 Er1 Cl1 84.91(8) . . ?
O3 Er1 Cl2 89.97(8) . . ?
O3 Er1 O1 143.85(10) . . ?
O3 Er1 O2 72.82(10) . . ?
O3 Er1 N3 80.69(10) . . ?
N2 Er1 Cl1 101.92(7) . . ?
N2 Er1 Cl2 88.85(7) . . ?
N2 Er1 O1 80.18(9) . . ?
N2 Er1 O2 149.96(10) . . ?
N2 Er1 O3 135.94(10) . . ?
N2 Er1 N3 55.40(9) . . ?
N3 Er1 Cl1 96.42(7) . . ?
N3 Er1 Cl2 92.79(7) . . ?
N3 Er1 O1 135.07(9) . . ?
N3 Er1 O2 152.87(10) . . ?
C32 O1 Er1 126.4(3) . . ?
C32 O1 C35 107.5(3) . . ?
C35 O1 Er1 126.1(3) . . ?
C36 O2 Er1 121.7(3) . . ?
C36 O2 C39 108.5(4) . . ?
C39 O2 Er1 129.8(3) . . ?
C40 O3 Er1 123.1(8) . . ?
C43 O3 Er1 126.0(7) . . ?
C43 O3 C40 110.9(10) . . ?
C40A O3 Er1 126.0(4) . . ?
C40A O3 C43A 107.2(5) . . ?
C43A O3 Er1 125.9(3) . . ?
C1 N1 C7 125.7(4) . . ?
C4 N1 C1 109.6(4) . . ?
C4 N1 C7 123.7(4) . . ?
C12 N2 Er1 138.3(2) . . ?
C13 N2 Er1 94.4(2) . . ?
C13 N2 C12 124.0(3) . . ?
C13 N3 Er1 93.63(19) . . ?
C13 N3 C20 123.9(3) . . ?
C20 N3 Er1 140.0(2) . . ?
N1 C1 C5 123.0(4) . . ?
C2 C1 N1 105.8(5) . . ?
C2 C1 C5 131.2(5) . . ?
C1 C2 H2 125.0 . . ?
C1 C2 C3 109.9(5) . . ?
C3 C2 H2 125.0 . . ?
C2 C3 H3 126.1 . . ?
C4 C3 C2 107.7(5) . . ?
C4 C3 H3 126.1 . . ?
N1 C4 C6 124.0(5) . . ?
C3 C4 N1 106.9(5) . . ?
C3 C4 C6 129.0(5) . . ?
C1 C5 H5A 109.5 . . ?
C1 C5 H5B 109.5 . . ?
C1 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 N1 118.1(3) . . ?
C8 C7 C12 118.7(4) . . ?
C12 C7 N1 123.2(3) . . ?
C7 C8 H8 118.5 . . ?
C9 C8 C7 123.0(4) . . ?
C9 C8 H8 118.5 . . ?
C8 C9 H9 120.6 . . ?
C8 C9 C10 118.8(4) . . ?
C10 C9 H9 120.6 . . ?
C9 C10 H10 120.1 . . ?
C11 C10 C9 119.7(4) . . ?
C11 C10 H10 120.1 . . ?
C10 C11 H11 118.9 . . ?
C10 C11 C12 122.2(4) . . ?
C12 C11 H11 118.9 . . ?
N2 C12 C7 124.8(3) . . ?
C11 C12 N2 117.4(3) . . ?
C11 C12 C7 117.6(3) . . ?
N2 C13 C14 122.3(3) . . ?
N3 C13 N2 113.5(3) . . ?
N3 C13 C14 123.8(3) . . ?
C15 C14 C13 118.4(3) . . ?
C19 C14 C13 122.5(3) . . ?
C19 C14 C15 119.1(3) . . ?
C14 C15 H15 120.0 . . ?
C14 C15 C16 120.0(4) . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 119.9 . . ?
C17 C16 C15 120.2(4) . . ?
C17 C16 H16 119.9 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 120.0(4) . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 119.7 . . ?
C17 C18 C19 120.6(4) . . ?
C19 C18 H18 119.7 . . ?
C14 C19 C18 120.2(4) . . ?
C14 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C21 C20 N3 122.9(3) . . ?
C21 C20 C25 120.0(3) . . ?
C25 C20 N3 117.1(3) . . ?
C20 C21 C26 123.9(3) . . ?
C22 C21 C20 118.3(4) . . ?
C22 C21 C26 117.8(4) . . ?
C21 C22 H22 119.1 . . ?
C23 C22 C21 121.7(4) . . ?
C23 C22 H22 119.1 . . ?
C22 C23 H23 119.9 . . ?
C22 C23 C24 120.2(4) . . ?
C24 C23 H23 119.9 . . ?
C23 C24 H24 119.4 . . ?
C23 C24 C25 121.3(4) . . ?
C25 C24 H24 119.4 . . ?
C20 C25 C29 121.3(3) . . ?
C24 C25 C20 118.5(4) . . ?
C24 C25 C29 120.2(4) . . ?
C21 C26 H26 108.2 . . ?
C21 C26 C27 110.7(4) . . ?
C21 C26 C28 111.2(4) . . ?
C27 C26 H26 108.2 . . ?
C27 C26 C28 110.2(4) . . ?
C28 C26 H26 108.2 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C25 C29 H29 107.3 . . ?
C25 C29 C31 113.5(4) . . ?
C30 C29 C25 112.1(4) . . ?
C30 C29 H29 107.3 . . ?
C30 C29 C31 109.0(4) . . ?
C31 C29 H29 107.3 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O1 C32 H32A 109.7 . . ?
O1 C32 H32B 109.7 . . ?
O1 C32 C33 110.0(5) . . ?
H32A C32 H32B 108.2 . . ?
C33 C32 H32A 109.7 . . ?
C33 C32 H32B 109.7 . . ?
C32 C33 H33A 110.9 . . ?
C32 C33 H33B 110.9 . . ?
C32 C33 C34 104.2(5) . . ?
H33A C33 H33B 108.9 . . ?
C34 C33 H33A 110.9 . . ?
C34 C33 H33B 110.9 . . ?
C33 C34 H34A 111.1 . . ?
C33 C34 H34B 111.1 . . ?
H34A C34 H34B 109.1 . . ?
C35 C34 C33 103.3(4) . . ?
C35 C34 H34A 111.1 . . ?
C35 C34 H34B 111.1 . . ?
O1 C35 C34 105.9(4) . . ?
O1 C35 H35A 110.5 . . ?
O1 C35 H35B 110.5 . . ?
C34 C35 H35A 110.5 . . ?
C34 C35 H35B 110.5 . . ?
H35A C35 H35B 108.7 . . ?
O2 C36 H36A 109.9 . . ?
O2 C36 H36B 109.9 . . ?
O2 C36 C37 108.8(5) . . ?
H36A C36 H36B 108.3 . . ?
C37 C36 H36A 109.9 . . ?
C37 C36 H36B 109.9 . . ?
C36 C37 H37A 110.9 . . ?
C36 C37 H37B 110.9 . . ?
C36 C37 C38 104.4(5) . . ?
H37A C37 H37B 108.9 . . ?
C38 C37 H37A 110.9 . . ?
C38 C37 H37B 110.9 . . ?
C37 C38 H38A 111.0 . . ?
C37 C38 H38B 111.0 . . ?
C37 C38 C39 104.0(5) . . ?
H38A C38 H38B 109.0 . . ?
C39 C38 H38A 111.0 . . ?
C39 C38 H38B 111.0 . . ?
O2 C39 C38 104.9(4) . . ?
O2 C39 H39A 110.8 . . ?
O2 C39 H39B 110.8 . . ?
C38 C39 H39A 110.8 . . ?
C38 C39 H39B 110.8 . . ?
H39A C39 H39B 108.8 . . ?
O3 C40 H40A 112.0 . . ?
O3 C40 H40B 112.0 . . ?
O3 C40 C41 99.1(10) . . ?
H40A C40 H40B 109.6 . . ?
C41 C40 H40A 112.0 . . ?
C41 C40 H40B 112.0 . . ?
C40 C41 H41A 110.8 . . ?
C40 C41 H41B 110.8 . . ?
H41A C41 H41B 108.9 . . ?
C42 C41 C40 104.8(10) . . ?
C42 C41 H41A 110.8 . . ?
C42 C41 H41B 110.8 . . ?
C41 C42 H42A 111.0 . . ?
C41 C42 H42B 111.0 . . ?
H42A C42 H42B 109.0 . . ?
C43 C42 C41 103.8(9) . . ?
C43 C42 H42A 111.0 . . ?
C43 C42 H42B 111.0 . . ?
O3 C43 C42 105.2(9) . . ?
O3 C43 H43A 110.7 . . ?
O3 C43 H43B 110.7 . . ?
C42 C43 H43A 110.7 . . ?
C42 C43 H43B 110.7 . . ?
H43A C43 H43B 108.8 . . ?
C1A O1A C4A 109.2(12) . . ?
O1A C1A H1AA 112.5 . . ?
O1A C1A H1AB 112.5 . . ?
O1A C1A C2A 96.4(11) . . ?
H1AA C1A H1AB 110.0 . . ?
C2A C1A H1AA 112.5 . . ?
C2A C1A H1AB 112.5 . . ?
C1A C2A H2AA 111.2 . . ?
C1A C2A H2AB 111.2 . . ?
C1A C2A C3A 103.0(9) . . ?
H2AA C2A H2AB 109.1 . . ?
C3A C2A H2AA 111.2 . . ?
C3A C2A H2AB 111.2 . . ?
C2A C3A H3AA 111.3 . . ?
C2A C3A H3AB 111.3 . . ?
H3AA C3A H3AB 109.2 . . ?
C4A C3A C2A 102.4(10) . . ?
C4A C3A H3AA 111.3 . . ?
C4A C3A H3AB 111.3 . . ?
O1A C4A C3A 85.3(13) . . ?
O1A C4A H4AA 114.4 . . ?
O1A C4A H4AB 114.4 . . ?
C3A C4A H4AA 114.4 . . ?
C3A C4A H4AB 114.4 . . ?
H4AA C4A H4AB 111.6 . . ?
C1B O1B C4B 108.5(12) . . ?
O1B C1B H1BA 109.9 . . ?
O1B C1B H1BB 109.9 . . ?
O1B C1B C2B 109.1(11) . . ?
H1BA C1B H1BB 108.3 . . ?
C2B C1B H1BA 109.9 . . ?
C2B C1B H1BB 109.9 . . ?
C1B C2B H2BA 111.1 . . ?
C1B C2B H2BB 111.1 . . ?
H2BA C2B H2BB 109.1 . . ?
C3B C2B C1B 103.3(9) . . ?
C3B C2B H2BA 111.1 . . ?
C3B C2B H2BB 111.1 . . ?
C2B C3B H3BA 110.7 . . ?
C2B C3B H3BB 110.7 . . ?
C2B C3B C4B 105.0(9) . . ?
H3BA C3B H3BB 108.8 . . ?
C4B C3B H3BA 110.7 . . ?
C4B C3B H3BB 110.7 . . ?
O1B C4B C3B 105.3(12) . . ?
O1B C4B H4BA 110.7 . . ?
O1B C4B H4BB 110.7 . . ?
C3B C4B H4BA 110.7 . . ?
C3B C4B H4BB 110.7 . . ?
H4BA C4B H4BB 108.8 . . ?
O3 C40A H40C 110.3 . . ?
O3 C40A H40D 110.3 . . ?
O3 C40A C41A 107.0(6) . . ?
H40C C40A H40D 108.6 . . ?
C41A C40A H40C 110.3 . . ?
C41A C40A H40D 110.3 . . ?
C40A C41A H41C 110.1 . . ?
C40A C41A H41D 110.1 . . ?
H41C C41A H41D 108.4 . . ?
C42A C41A C40A 108.0(6) . . ?
C42A C41A H41C 110.1 . . ?
C42A C41A H41D 110.1 . . ?
C41A C42A H42C 111.2 . . ?
C41A C42A H42D 111.2 . . ?
C41A C42A C43A 102.9(6) . . ?
H42C C42A H42D 109.1 . . ?
C43A C42A H42C 111.2 . . ?
C43A C42A H42D 111.2 . . ?
O3 C43A C42A 106.1(6) . . ?
O3 C43A H43C 110.5 . . ?
O3 C43A H43D 110.5 . . ?
C42A C43A H43C 110.5 . . ?
C42A C43A H43D 110.5 . . ?
H43C C43A H43D 108.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Er1 O1 C32 C33 176.4(4) . . . . ?
Er1 O1 C35 C34 164.7(3) . . . . ?
Er1 O2 C36 C37 179.2(4) . . . . ?
Er1 O2 C39 C38 161.6(4) . . . . ?
Er1 O3 C40 C41 137.5(13) . . . . ?
Er1 O3 C43 C42 -148.9(12) . . . . ?
Er1 O3 C40A C41A 168.7(7) . . . . ?
Er1 O3 C43A C42A -159.2(6) . . . . ?
Er1 N2 C12 C7 -137.0(3) . . . . ?
Er1 N2 C12 C11 37.9(5) . . . . ?
Er1 N2 C13 N3 17.0(3) . . . . ?
Er1 N2 C13 C14 -156.6(3) . . . . ?
Er1 N3 C13 N2 -16.8(3) . . . . ?
Er1 N3 C13 C14 156.7(3) . . . . ?
Er1 N3 C20 C21 -84.9(4) . . . . ?
Er1 N3 C20 C25 91.7(4) . . . . ?
O1 C32 C33 C34 19.8(8) . . . . ?
O2 C36 C37 C38 20.9(8) . . . . ?
O3 C40 C41 C42 36(2) . . . . ?
O3 C40A C41A C42A 3.6(14) . . . . ?
N1 C1 C2 C3 -1.7(6) . . . . ?
N1 C7 C8 C9 -177.8(4) . . . . ?
N1 C7 C12 N2 -8.4(5) . . . . ?
N1 C7 C12 C11 176.7(3) . . . . ?
N2 C13 C14 C15 49.7(5) . . . . ?
N2 C13 C14 C19 -131.5(4) . . . . ?
N3 C13 C14 C15 -123.3(4) . . . . ?
N3 C13 C14 C19 55.5(5) . . . . ?
N3 C20 C21 C22 178.0(3) . . . . ?
N3 C20 C21 C26 -0.7(6) . . . . ?
N3 C20 C25 C24 -178.4(4) . . . . ?
N3 C20 C25 C29 2.5(5) . . . . ?
C1 N1 C4 C3 -1.8(5) . . . . ?
C1 N1 C4 C6 178.9(5) . . . . ?
C1 N1 C7 C8 -111.1(4) . . . . ?
C1 N1 C7 C12 71.2(5) . . . . ?
C1 C2 C3 C4 0.6(7) . . . . ?
C2 C3 C4 N1 0.8(6) . . . . ?
C2 C3 C4 C6 -180.0(6) . . . . ?
C4 N1 C1 C2 2.1(5) . . . . ?
C4 N1 C1 C5 -176.3(4) . . . . ?
C4 N1 C7 C8 56.0(5) . . . . ?
C4 N1 C7 C12 -121.7(4) . . . . ?
C5 C1 C2 C3 176.6(5) . . . . ?
C7 N1 C1 C2 170.8(4) . . . . ?
C7 N1 C1 C5 -7.7(6) . . . . ?
C7 N1 C4 C3 -170.7(4) . . . . ?
C7 N1 C4 C6 9.9(7) . . . . ?
C7 C8 C9 C10 0.3(7) . . . . ?
C8 C7 C12 N2 173.9(3) . . . . ?
C8 C7 C12 C11 -1.0(5) . . . . ?
C8 C9 C10 C11 0.3(6) . . . . ?
C9 C10 C11 C12 -1.3(6) . . . . ?
C10 C11 C12 N2 -173.6(3) . . . . ?
C10 C11 C12 C7 1.6(5) . . . . ?
C12 N2 C13 N3 179.8(3) . . . . ?
C12 N2 C13 C14 6.2(5) . . . . ?
C12 C7 C8 C9 0.0(6) . . . . ?
C13 N2 C12 C7 69.4(4) . . . . ?
C13 N2 C12 C11 -115.7(4) . . . . ?
C13 N3 C20 C21 72.0(5) . . . . ?
C13 N3 C20 C25 -111.4(4) . . . . ?
C13 C14 C15 C16 177.4(4) . . . . ?
C13 C14 C19 C18 -177.6(4) . . . . ?
C14 C15 C16 C17 1.3(7) . . . . ?
C15 C14 C19 C18 1.2(6) . . . . ?
C15 C16 C17 C18 -0.8(8) . . . . ?
C16 C17 C18 C19 0.6(8) . . . . ?
C17 C18 C19 C14 -0.8(7) . . . . ?
C19 C14 C15 C16 -1.5(6) . . . . ?
C20 N3 C13 N2 177.8(3) . . . . ?
C20 N3 C13 C14 -8.7(5) . . . . ?
C20 C21 C22 C23 0.1(7) . . . . ?
C20 C21 C26 C27 -123.2(4) . . . . ?
C20 C21 C26 C28 113.9(4) . . . . ?
C20 C25 C29 C30 92.3(5) . . . . ?
C20 C25 C29 C31 -143.6(4) . . . . ?
C21 C20 C25 C24 -1.7(6) . . . . ?
C21 C20 C25 C29 179.2(4) . . . . ?
C21 C22 C23 C24 -1.5(8) . . . . ?
C22 C21 C26 C27 58.1(5) . . . . ?
C22 C21 C26 C28 -64.8(5) . . . . ?
C22 C23 C24 C25 1.3(8) . . . . ?
C23 C24 C25 C20 0.3(7) . . . . ?
C23 C24 C25 C29 179.4(5) . . . . ?
C24 C25 C29 C30 -86.7(5) . . . . ?
C24 C25 C29 C31 37.3(6) . . . . ?
C25 C20 C21 C22 1.5(6) . . . . ?
C25 C20 C21 C26 -177.2(3) . . . . ?
C26 C21 C22 C23 178.8(4) . . . . ?
C32 O1 C35 C34 -16.8(5) . . . . ?
C32 C33 C34 C35 -29.0(7) . . . . ?
C33 C34 C35 O1 28.3(6) . . . . ?
C35 O1 C32 C33 -2.1(7) . . . . ?
C36 O2 C39 C38 -16.3(7) . . . . ?
C36 C37 C38 C39 -30.1(7) . . . . ?
C37 C38 C39 O2 28.6(7) . . . . ?
C39 O2 C36 C37 -2.7(8) . . . . ?
C40 O3 C43 C42 29(2) . . . . ?
C40 C41 C42 C43 -20(3) . . . . ?
C41 C42 C43 O3 -4(2) . . . . ?
C43 O3 C40 C41 -41(2) . . . . ?
O1A C1A C2A C3A 12(2) . . . . ?
C1A O1A C4A C3A 66.8(18) . . . . ?
C1A C2A C3A C4A 26(3) . . . . ?
C2A C3A C4A O1A -50.3(19) . . . . ?
C4A O1A C1A C2A -53(2) . . . . ?
O1B C1B C2B C3B -8(3) . . . . ?
C1B O1B C4B C3B -31(3) . . . . ?
C1B C2B C3B C4B -10(3) . . . . ?
C2B C3B C4B O1B 25(3) . . . . ?
C4B O1B C1B C2B 25(3) . . . . ?
C40A O3 C43A C42A 30.5(10) . . . . ?
C40A C41A C42A C43A 14.4(14) . . . . ?
C41A C42A C43A O3 -26.9(11) . . . . ?
C43A O3 C40A C41A -21.0(11) . . . . ?

_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_hl
_database_code_depnum_ccdc_archive 'CCDC 2067419'
loop_
_audit_author_name
_audit_author_address
'Liping Guo'
;Bengbu University
China
;
_audit_update_record             
;
2021-12-15 deposited with the CCDC.	2021-12-20 downloaded from the CCDC.
;
_audit_creation_date             2021-12-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H35 N3'
_chemical_formula_sum            'C31 H35 N3'
_chemical_formula_weight         449.62
_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'

_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                   9.2544(10)
_cell_length_b                   9.5728(11)
_cell_length_c                   15.8225(17)
_cell_angle_alpha                99.7440(10)
_cell_angle_beta                 97.5900(10)
_cell_angle_gamma                96.8580(10)
_cell_volume                     1354.9(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5296
_cell_measurement_temperature    298.15
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      2.24
_shelx_estimated_absorpt_T_max   0.987
_shelx_estimated_absorpt_T_min   0.985
_exptl_absorpt_coefficient_mu    0.065
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6777
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0789 before and 0.0613 after correction.
The Ratio of minimum to maximum transmission is 0.9089.
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    1.102
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             484
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0220
_diffrn_reflns_av_unetI/netI     0.0303
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11666
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.510
_diffrn_reflns_theta_min         1.322
_diffrn_ambient_temperature      298.15
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_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
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4324
_reflns_number_total             5944
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'Bruker SMART APEX II diffractrometer'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.152
_refine_diff_density_min         -0.142
_refine_diff_density_rms         0.027
_refine_ls_extinction_coef       0.013(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     339
_refine_ls_number_reflns         5944
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0641
_refine_ls_R_factor_gt           0.0446
_refine_ls_restrained_S_all      1.030
_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)+(0.0620P)²+0.1461P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1187
_refine_ls_wR_factor_ref         0.1318
_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. Others
 Sof(H29A)=Sof(C31A)=Sof(H31D)=Sof(H31E)=Sof(H31F)=Sof(C30A)=Sof(H30D)=
 Sof(H30E)=Sof(H30F)=1-FVAR(1)
 Sof(H29)=Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(H30C)=Sof(C31)=Sof(H31A)=Sof(H31B)=
 Sof(H31C)=FVAR(1)
3.a Ternary CH refined with riding coordinates:
 C26(H26), C29(H29), C29(H29A)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C8(H8), C9(H9), C10(H10), C11(H11), C15(H15), C16(H16),
 C17(H17), C18(H18), C19(H19), C22(H22), C23(H23), C24(H24)
3.c Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C),
 C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C31A(H31D,H31E,H31F), C30A(H30D,H30E,
 H30F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.58936(17) 1.0107(2) 0.18594(11) 0.0700(4) Uani 1 1 d . . . . .
C2 C 0.6701(2) 0.9012(3) 0.19076(13) 0.0874(6) Uani 1 1 d . . . . .
H2 H 0.764202 0.908993 0.221839 0.105 Uiso 1 1 calc R U . . .
C3 C 0.5876(2) 0.7754(2) 0.14116(14) 0.0871(6) Uani 1 1 d . . . . .
H3 H 0.617526 0.685359 0.133972 0.105 Uiso 1 1 calc R U . . .
C4 C 0.45731(19) 0.80627(18) 0.10538(11) 0.0690(4) Uani 1 1 d . . . . .
C5 C 0.6201(2) 1.1649(2) 0.22676(15) 0.1021(7) Uani 1 1 d . . . . .
H5A H 0.611610 1.222017 0.182452 0.153 Uiso 1 1 calc R U . . .
H5B H 0.718099 1.186258 0.258907 0.153 Uiso 1 1 calc R U . . .
H5C H 0.550488 1.186214 0.265303 0.153 Uiso 1 1 calc R U . . .
C6 C 0.3319(2) 0.7148(2) 0.04533(15) 0.0970(6) Uani 1 1 d . . . . .
H6A H 0.242353 0.725100 0.068671 0.146 Uiso 1 1 calc R U . . .
H6B H 0.347823 0.616495 0.038596 0.146 Uiso 1 1 calc R U . . .
H6C H 0.324499 0.743571 -0.010151 0.146 Uiso 1 1 calc R U . . .
C7 C 0.33225(14) 1.02277(14) 0.11793(8) 0.0508(3) Uani 1 1 d . . . . .
C8 C 0.30871(18) 1.08794(17) 0.04694(9) 0.0648(4) Uani 1 1 d . . . . .
H8 H 0.378839 1.091503 0.010038 0.078 Uiso 1 1 calc R U . . .
C9 C 0.18262(19) 1.14760(17) 0.03029(10) 0.0682(4) Uani 1 1 d . . . . .
H9 H 0.168655 1.194247 -0.016508 0.082 Uiso 1 1 calc R U . . .
C10 C 0.07743(17) 1.13773(15) 0.08338(9) 0.0598(4) Uani 1 1 d . . . . .
H10 H -0.009270 1.175634 0.071217 0.072 Uiso 1 1 calc R U . . .
C11 C 0.09828(14) 1.07242(14) 0.15454(8) 0.0512(3) Uani 1 1 d . . . . .
H11 H 0.025320 1.065571 0.189427 0.061 Uiso 1 1 calc R U . . .
C12 C 0.22800(13) 1.01693(13) 0.17416(8) 0.0448(3) Uani 1 1 d . . . . .
C13 C 0.18595(12) 0.94164(13) 0.31550(8) 0.0425(3) Uani 1 1 d . . . . .
C14 C 0.12020(13) 1.06684(13) 0.35362(8) 0.0446(3) Uani 1 1 d . . . . .
C15 C 0.18108(15) 1.20661(14) 0.35334(9) 0.0530(3) Uani 1 1 d . . . . .
H15 H 0.262814 1.223417 0.326065 0.064 Uiso 1 1 calc R U . . .
C16 C 0.12106(19) 1.32057(16) 0.39326(10) 0.0673(4) Uani 1 1 d . . . . .
H16 H 0.161776 1.413925 0.392551 0.081 Uiso 1 1 calc R U . . .
C17 C 0.0005(2) 1.29574(18) 0.43425(11) 0.0759(5) Uani 1 1 d . . . . .
H17 H -0.039907 1.372587 0.461259 0.091 Uiso 1 1 calc R U . . .
C18 C -0.06026(19) 1.15811(18) 0.43538(11) 0.0726(4) Uani 1 1 d . . . . .
H18 H -0.141224 1.141951 0.463390 0.087 Uiso 1 1 calc R U . . .
C19 C -0.00139(15) 1.04424(15) 0.39512(9) 0.0555(3) Uani 1 1 d . . . . .
H19 H -0.043355 0.951207 0.395663 0.067 Uiso 1 1 calc R U . . .
C20 C 0.24064(14) 0.71045(13) 0.31470(8) 0.0475(3) Uani 1 1 d . . . . .
C21 C 0.38219(15) 0.68903(15) 0.34913(10) 0.0568(3) Uani 1 1 d . . . . .
C22 C 0.43608(18) 0.56808(18) 0.31122(12) 0.0706(4) Uani 1 1 d . . . . .
H22 H 0.529811 0.551888 0.332806 0.085 Uiso 1 1 calc R U . . .
C23 C 0.35344(19) 0.47183(17) 0.24238(12) 0.0749(5) Uani 1 1 d . . . . .
H23 H 0.392304 0.392624 0.217074 0.090 Uiso 1 1 calc R U . . .
C24 C 0.21338(18) 0.49263(16) 0.21093(11) 0.0679(4) Uani 1 1 d . . . . .
H24 H 0.157973 0.426005 0.164970 0.081 Uiso 1 1 calc R U . . .
C25 C 0.15307(15) 0.61056(14) 0.24618(9) 0.0539(3) Uani 1 1 d . . . . .
C26 C 0.46999(18) 0.79277(19) 0.42734(11) 0.0724(4) Uani 1 1 d . . . . .
H26 H 0.427792 0.882363 0.431153 0.087 Uiso 1 1 calc R U . . .
C27 C 0.6320(2) 0.8288(3) 0.42134(14) 0.1093(8) Uani 1 1 d . . . . .
H27A H 0.678425 0.900987 0.470279 0.164 Uiso 1 1 calc R U . . .
H27B H 0.641679 0.863939 0.368718 0.164 Uiso 1 1 calc R U . . .
H27C H 0.678446 0.744323 0.421227 0.164 Uiso 1 1 calc R U . . .
C28 C 0.4522(2) 0.7371(3) 0.50967(13) 0.1038(7) Uani 1 1 d . . . . .
H28A H 0.349314 0.718199 0.513698 0.156 Uiso 1 1 calc R U . . .
H28B H 0.501207 0.807430 0.558870 0.156 Uiso 1 1 calc R U . . .
H28C H 0.494646 0.650239 0.508797 0.156 Uiso 1 1 calc R U . . .
C29 C -0.00497(16) 0.62879(16) 0.21513(10) 0.0637(4) Uani 1 1 d . . . . .
H29 H -0.004595 0.731089 0.214734 0.076 Uiso 0.772(17) 1 calc R U P A 1
H29A H -0.021408 0.727693 0.234192 0.076 Uiso 0.228(17) 1 calc R U P A 2
C30 C -0.0698(7) 0.5495(6) 0.1229(4) 0.1022(17) Uani 0.772(17) 1 d . . P A 1
H30A H -0.002265 0.569411 0.083846 0.153 Uiso 0.772(17) 1 calc R U P A 1
H30B H -0.161687 0.581136 0.104939 0.153 Uiso 0.772(17) 1 calc R U P A 1
H30C H -0.086147 0.448295 0.122018 0.153 Uiso 0.772(17) 1 calc R U P A 1
C31 C -0.1013(6) 0.5927(7) 0.2796(4) 0.0867(12) Uani 0.772(17) 1 d . . P A 1
H31A H -0.105729 0.492762 0.281947 0.130 Uiso 0.772(17) 1 calc R U P A 1
H31B H -0.198607 0.613448 0.262354 0.130 Uiso 0.772(17) 1 calc R U P A 1
H31C H -0.061201 0.648802 0.335863 0.130 Uiso 0.772(17) 1 calc R U P A 1
N1 N 0.45882(13) 0.95253(13) 0.13245(8) 0.0582(3) Uani 1 1 d . . . . .
N2 N 0.25913(12) 0.94951(13) 0.24519(7) 0.0512(3) Uani 1 1 d . . . . .
N3 N 0.18177(11) 0.83259(11) 0.35278(7) 0.0477(3) Uani 1 1 d . . . . .
H2A H 0.3187(15) 0.8883(15) 0.2366(9) 0.053(4) Uiso 1 1 d . . . . .
C31A C -0.116(2) 0.519(4) 0.250(2) 0.138(10) Uani 0.228(17) 1 d . . P A 2
H31D H -0.107175 0.422804 0.225058 0.208 Uiso 0.228(17) 1 calc R U P A 2
H31E H -0.215626 0.536453 0.234162 0.208 Uiso 0.228(17) 1 calc R U P A 2
H31F H -0.093572 0.532824 0.312213 0.208 Uiso 0.228(17) 1 calc R U P A 2
C30A C -0.035(3) 0.589(4) 0.1212(14) 0.173(12) Uani 0.228(17) 1 d . . P A 2
H30D H 0.019762 0.658491 0.096203 0.260 Uiso 0.228(17) 1 calc R U P A 2
H30E H -0.138731 0.585679 0.101916 0.260 Uiso 0.228(17) 1 calc R U P A 2
H30F H -0.007286 0.496435 0.103457 0.260 Uiso 0.228(17) 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
C1 C2 1.365(2) . ?
C1 C5 1.485(3) . ?
C1 N1 1.377(2) . ?
C2 H2 0.9300 . ?
C2 C3 1.396(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.350(2) . ?
C4 C6 1.483(3) . ?
C4 N1 1.391(2) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 C8 1.3796(19) . ?
C7 C12 1.3986(17) . ?
C7 N1 1.4304(17) . ?
C8 H8 0.9300 . ?
C8 C9 1.373(2) . ?
C9 H9 0.9300 . ?
C9 C10 1.372(2) . ?
C10 H10 0.9300 . ?
C10 C11 1.3805(19) . ?
C11 H11 0.9300 . ?
C11 C12 1.3890(18) . ?
C12 N2 1.4024(16) . ?
C13 C14 1.4822(17) . ?
C13 N2 1.3846(15) . ?
C13 N3 1.2823(15) . ?
C14 C15 1.3893(18) . ?
C14 C19 1.3889(18) . ?
C15 H15 0.9300 . ?
C15 C16 1.379(2) . ?
C16 H16 0.9300 . ?
C16 C17 1.379(2) . ?
C17 H17 0.9300 . ?
C17 C18 1.373(2) . ?
C18 H18 0.9300 . ?
C18 C19 1.375(2) . ?
C19 H19 0.9300 . ?
C20 C21 1.4029(19) . ?
C20 C25 1.4066(19) . ?
C20 N3 1.4238(16) . ?
C21 C22 1.390(2) . ?
C21 C26 1.518(2) . ?
C22 H22 0.9300 . ?
C22 C23 1.376(2) . ?
C23 H23 0.9300 . ?
C23 C24 1.376(2) . ?
C24 H24 0.9300 . ?
C24 C25 1.3844(19) . ?
C25 C29 1.520(2) . ?
C26 H26 0.9800 . ?
C26 C27 1.517(2) . ?
C26 C28 1.510(3) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29 0.9800 . ?
C29 H29A 0.9800 . ?
C29 C30 1.534(5) . ?
C29 C31 1.497(6) . ?
C29 C31A 1.600(19) . ?
C29 C30A 1.45(2) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
N2 H2A 0.858(14) . ?
C31A H31D 0.9600 . ?
C31A H31E 0.9600 . ?
C31A H31F 0.9600 . ?
C30A H30D 0.9600 . ?
C30A H30E 0.9600 . ?
C30A H30F 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
C2 C1 C5 131.89(18) . . ?
C2 C1 N1 106.43(17) . . ?
N1 C1 C5 121.68(16) . . ?
C1 C2 H2 125.7 . . ?
C1 C2 C3 108.54(17) . . ?
C3 C2 H2 125.7 . . ?
C2 C3 H3 125.7 . . ?
C4 C3 C2 108.69(17) . . ?
C4 C3 H3 125.7 . . ?
C3 C4 C6 131.18(18) . . ?
C3 C4 N1 106.62(17) . . ?
N1 C4 C6 122.14(15) . . ?
C1 C5 H5A 109.5 . . ?
C1 C5 H5B 109.5 . . ?
C1 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 C12 120.38(13) . . ?
C8 C7 N1 120.75(12) . . ?
C12 C7 N1 118.76(11) . . ?
C7 C8 H8 119.7 . . ?
C9 C8 C7 120.58(13) . . ?
C9 C8 H8 119.7 . . ?
C8 C9 H9 120.3 . . ?
C10 C9 C8 119.37(13) . . ?
C10 C9 H9 120.3 . . ?
C9 C10 H10 119.5 . . ?
C9 C10 C11 121.05(14) . . ?
C11 C10 H10 119.5 . . ?
C10 C11 H11 119.9 . . ?
C10 C11 C12 120.13(13) . . ?
C12 C11 H11 119.9 . . ?
C7 C12 N2 117.40(11) . . ?
C11 C12 C7 118.41(12) . . ?
C11 C12 N2 124.14(11) . . ?
N2 C13 C14 119.47(11) . . ?
N3 C13 C14 118.42(11) . . ?
N3 C13 N2 121.93(11) . . ?
C15 C14 C13 122.08(11) . . ?
C19 C14 C13 119.00(11) . . ?
C19 C14 C15 118.83(12) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 C14 120.40(13) . . ?
C16 C15 H15 119.8 . . ?
C15 C16 H16 120.1 . . ?
C15 C16 C17 119.83(14) . . ?
C17 C16 H16 120.1 . . ?
C16 C17 H17 119.8 . . ?
C18 C17 C16 120.34(14) . . ?
C18 C17 H17 119.8 . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C19 120.00(14) . . ?
C19 C18 H18 120.0 . . ?
C14 C19 H19 119.7 . . ?
C18 C19 C14 120.61(14) . . ?
C18 C19 H19 119.7 . . ?
C21 C20 C25 121.46(12) . . ?
C21 C20 N3 119.16(12) . . ?
C25 C20 N3 119.31(11) . . ?
C20 C21 C26 120.42(13) . . ?
C22 C21 C20 117.86(14) . . ?
C22 C21 C26 121.68(14) . . ?
C21 C22 H22 119.4 . . ?
C23 C22 C21 121.27(14) . . ?
C23 C22 H22 119.4 . . ?
C22 C23 H23 120.0 . . ?
C24 C23 C22 120.06(14) . . ?
C24 C23 H23 120.0 . . ?
C23 C24 H24 119.3 . . ?
C23 C24 C25 121.46(15) . . ?
C25 C24 H24 119.3 . . ?
C20 C25 C29 120.69(12) . . ?
C24 C25 C20 117.84(13) . . ?
C24 C25 C29 121.41(13) . . ?
C21 C26 H26 107.2 . . ?
C27 C26 C21 114.12(15) . . ?
C27 C26 H26 107.2 . . ?
C28 C26 C21 110.43(15) . . ?
C28 C26 H26 107.2 . . ?
C28 C26 C27 110.38(15) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C25 C29 H29 106.4 . . ?
C25 C29 H29A 110.7 . . ?
C25 C29 C30 115.4(2) . . ?
C25 C29 C31A 109.9(8) . . ?
C30 C29 H29 106.4 . . ?
C31 C29 C25 110.1(2) . . ?
C31 C29 H29 106.4 . . ?
C31 C29 C30 111.5(3) . . ?
C31A C29 H29A 110.7 . . ?
C30A C29 C25 109.1(9) . . ?
C30A C29 H29A 110.7 . . ?
C30A C29 C31A 105.6(13) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C1 N1 C4 109.71(14) . . ?
C1 N1 C7 126.11(13) . . ?
C4 N1 C7 123.35(13) . . ?
C12 N2 H2A 112.8(9) . . ?
C13 N2 C12 130.00(11) . . ?
C13 N2 H2A 115.3(9) . . ?
C13 N3 C20 118.51(10) . . ?
C29 C31A H31D 109.5 . . ?
C29 C31A H31E 109.5 . . ?
C29 C31A H31F 109.5 . . ?
H31D C31A H31E 109.5 . . ?
H31D C31A H31F 109.5 . . ?
H31E C31A H31F 109.5 . . ?
C29 C30A H30D 109.5 . . ?
C29 C30A H30E 109.5 . . ?
C29 C30A H30F 109.5 . . ?
H30D C30A H30E 109.5 . . ?
H30D C30A H30F 109.5 . . ?
H30E C30A H30F 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
C1 C2 C3 C4 0.4(2) . . . . ?
C2 C1 N1 C4 1.15(16) . . . . ?
C2 C1 N1 C7 170.94(13) . . . . ?
C2 C3 C4 C6 177.68(18) . . . . ?
C2 C3 C4 N1 0.34(19) . . . . ?
C3 C4 N1 C1 -0.93(16) . . . . ?
C3 C4 N1 C7 -171.06(13) . . . . ?
C5 C1 C2 C3 178.40(18) . . . . ?
C5 C1 N1 C4 -178.26(15) . . . . ?
C5 C1 N1 C7 -8.5(2) . . . . ?
C6 C4 N1 C1 -178.56(15) . . . . ?
C6 C4 N1 C7 11.3(2) . . . . ?
C7 C8 C9 C10 -2.2(2) . . . . ?
C7 C12 N2 C13 172.08(13) . . . . ?
C8 C7 C12 C11 2.8(2) . . . . ?
C8 C7 C12 N2 -179.80(13) . . . . ?
C8 C7 N1 C1 96.49(17) . . . . ?
C8 C7 N1 C4 -95.03(17) . . . . ?
C8 C9 C10 C11 1.9(2) . . . . ?
C9 C10 C11 C12 0.8(2) . . . . ?
C10 C11 C12 C7 -3.10(19) . . . . ?
C10 C11 C12 N2 179.68(12) . . . . ?
C11 C12 N2 C13 -10.7(2) . . . . ?
C12 C7 C8 C9 -0.2(2) . . . . ?
C12 C7 N1 C1 -87.27(17) . . . . ?
C12 C7 N1 C4 81.20(17) . . . . ?
C13 C14 C15 C16 -176.75(13) . . . . ?
C13 C14 C19 C18 176.39(13) . . . . ?
C14 C13 N2 C12 -36.74(19) . . . . ?
C14 C13 N3 C20 178.02(11) . . . . ?
C14 C15 C16 C17 0.5(2) . . . . ?
C15 C14 C19 C18 -0.2(2) . . . . ?
C15 C16 C17 C18 -0.1(3) . . . . ?
C16 C17 C18 C19 -0.4(3) . . . . ?
C17 C18 C19 C14 0.5(2) . . . . ?
C19 C14 C15 C16 -0.3(2) . . . . ?
C20 C21 C22 C23 -0.3(2) . . . . ?
C20 C21 C26 C27 -138.65(16) . . . . ?
C20 C21 C26 C28 96.33(17) . . . . ?
C20 C25 C29 C30 158.8(3) . . . . ?
C20 C25 C29 C31 -73.8(3) . . . . ?
C20 C25 C29 C31A -103.9(19) . . . . ?
C20 C25 C29 C30A 140.7(16) . . . . ?
C21 C20 C25 C24 -2.7(2) . . . . ?
C21 C20 C25 C29 174.48(13) . . . . ?
C21 C20 N3 C13 100.27(14) . . . . ?
C21 C22 C23 C24 -1.4(3) . . . . ?
C22 C21 C26 C27 43.6(2) . . . . ?
C22 C21 C26 C28 -81.43(19) . . . . ?
C22 C23 C24 C25 1.0(3) . . . . ?
C23 C24 C25 C20 1.0(2) . . . . ?
C23 C24 C25 C29 -176.18(15) . . . . ?
C24 C25 C29 C30 -24.1(4) . . . . ?
C24 C25 C29 C31 103.3(3) . . . . ?
C24 C25 C29 C31A 73.2(19) . . . . ?
C24 C25 C29 C30A -42.2(16) . . . . ?
C25 C20 C21 C22 2.4(2) . . . . ?
C25 C20 C21 C26 -175.47(13) . . . . ?
C25 C20 N3 C13 -82.71(15) . . . . ?
C26 C21 C22 C23 177.54(15) . . . . ?
N1 C1 C2 C3 -0.92(18) . . . . ?
N1 C7 C8 C9 175.99(14) . . . . ?
N1 C7 C12 C11 -173.45(12) . . . . ?
N1 C7 C12 N2 3.95(18) . . . . ?
N2 C13 C14 C15 -31.35(18) . . . . ?
N2 C13 C14 C19 152.22(12) . . . . ?
N2 C13 N3 C20 -6.85(18) . . . . ?
N3 C13 C14 C15 143.91(13) . . . . ?
N3 C13 C14 C19 -32.52(17) . . . . ?
N3 C13 N2 C12 148.18(13) . . . . ?
N3 C20 C21 C22 179.32(12) . . . . ?
N3 C20 C21 C26 1.48(19) . . . . ?
N3 C20 C25 C24 -179.67(12) . . . . ?
N3 C20 C25 C29 -2.47(19) . . . . ?

_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_complex5
_database_code_depnum_ccdc_archive 'CCDC 2067415'
loop_
_audit_author_name
_audit_author_address
'Liping Guo'
;Bengbu University
China
;
_audit_update_record             
;
2021-12-15 deposited with the CCDC.	2021-12-20 downloaded from the CCDC.
;
_audit_creation_date             2021-12-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C43 H58 Cl2 N3 O3 Yb, C4 H8 O1'
_chemical_formula_sum            'C47 H66 Cl2 N3 O4 Yb'
_chemical_formula_weight         980.96
_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'
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      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                   11.400(10)
_cell_length_b                   13.189(12)
_cell_length_c                   17.09(5)
_cell_angle_alpha                93.34(9)
_cell_angle_beta                 95.90(4)
_cell_angle_gamma                111.100(10)
_cell_volume                     2372(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9956
_cell_measurement_temperature    298.15
_cell_measurement_theta_max      27.392
_cell_measurement_theta_min      2.325
_shelx_estimated_absorpt_T_max   0.676
_shelx_estimated_absorpt_T_min   0.652
_exptl_absorpt_coefficient_mu    2.127
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.2059
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1378 before and 0.0512 after correction.
The Ratio of minimum to maximum transmission is 0.2762.
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    1.374
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1010
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_av_unetI/netI     0.0485
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            27740
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.549
_diffrn_reflns_theta_min         1.204
_diffrn_ambient_temperature      298.15
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX II 298K'
_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
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9101
_reflns_number_total             10701
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       'Bruker SMART APEX II diffractrometer'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.625
_refine_diff_density_min         -1.187
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     637
_refine_ls_number_reflns         10701
_refine_ls_number_restraints     566
_refine_ls_R_factor_all          0.0451
_refine_ls_R_factor_gt           0.0350
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0454P)²+0.1057P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0830
_refine_ls_wR_factor_ref         0.0878
_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
 C35-C34 = C34-C33 = C42-C41 = C43-C42
 1.54 with sigma of 0.01
 C1A-O1A = O1A-C4A
 1.43 with sigma of 0.01
 C2A-C1A = C3A-C2A = C4A-C3A
 1.54 with sigma of 0.01
 C2B-C1B = C3B-C2B = C4B-C3B
 1.54 with sigma of 0.01
 O1B-C4B = O1B-C1B
 1.43 with sigma of 0.01
 C35-C34 = C35A-C34A = C34A-C33A = C34-C33 = C33A-C32A = C33-C32
 1.54 with sigma of 0.01
 C37-C36 = C37A-C36A = C39A-C38A = C39-C38 = C38-C37 = C38A-C37A
 1.54 with sigma of 0.01
 O1-C32 = O1-C32A = O1-C35 = O1-C35A
 1.43 with sigma of 0.01
 O2-C36 = O2-C36A = O2-C39 = O2-C39A
 1.43 with sigma of 0.01
 C1A-C4A
 2.336 with sigma of 0.02
 C4A-C2A = C3A-C1A
 2.515 with sigma of 0.02
 C3B-C1B = C2B-C4B
 2.515 with sigma of 0.02
 C4B-C1B
 2.336 with sigma of 0.02
 C35-C32 = C35A-C32A
 2.336 with sigma of 0.02
 C39A-C36A = C39-C36
 2.336 with sigma of 0.02
 C39A-C37A \\sim C36A-C38A \\sim C39-C37 \\sim C36-C38
 with sigma of 0.02
 C32-C34 \\sim C35-C33 \\sim C32A-C34A \\sim C35A-C33A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O1B \\sim C3B \\sim C2B \\sim C4B \\sim C1B \\sim O1A \\sim C1A \\sim C4A \\sim
C2A \\sim C3A: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
C32 \\sim C33 \\sim C34 \\sim C35 \\sim C32A \\sim C33A \\sim C34A \\sim C35A:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C36 \\sim C37 \\sim C38 \\sim C39 \\sim C37A \\sim C38A \\sim C39A \\sim C36A:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
4. Rigid body (RIGU) restrains
 C4B, C3B, C2B, C1B, O1B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C3A, O1A, C1A, C4A, C2A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C35, C34, C33, O1, C32
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C35A, C34A, C33A, O1, C32A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C38A, C39A, O2, C37A, C36A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C38, C39, O2, C37, C36
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
5. Others
 Sof(C3B)=Sof(H3BA)=Sof(H3BB)=Sof(C2B)=Sof(H2BA)=Sof(H2BB)=Sof(C1B)=Sof(H1BA)=
 Sof(H1BB)=Sof(O1B)=Sof(C4B)=Sof(H4BA)=Sof(H4BB)=1-FVAR(1)
 Sof(O1A)=Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(C2A)=Sof(H2AA)=Sof(H2AB)=Sof(C3A)=
 Sof(H3AA)=Sof(H3AB)=Sof(C4A)=Sof(H4AA)=Sof(H4AB)=FVAR(1)
 Sof(C32A)=Sof(H32C)=Sof(H32D)=Sof(C33A)=Sof(H33C)=Sof(H33D)=Sof(C34A)=
 Sof(H34C)=Sof(H34D)=Sof(C35A)=Sof(H35C)=Sof(H35D)=1-FVAR(2)
 Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(C34)=Sof(H34A)=
 Sof(H34B)=Sof(C35)=Sof(H35A)=Sof(H35B)=FVAR(2)
 Sof(C36A)=Sof(H36C)=Sof(H36D)=Sof(C37A)=Sof(H37C)=Sof(H37D)=Sof(C38A)=
 Sof(H38C)=Sof(H38D)=Sof(C39A)=Sof(H39C)=Sof(H39D)=1-FVAR(3)
 Sof(C36)=Sof(H36A)=Sof(H36B)=Sof(C37)=Sof(H37A)=Sof(H37B)=Sof(C38)=Sof(H38A)=
 Sof(H38B)=Sof(C39)=Sof(H39A)=Sof(H39B)=FVAR(3)
 Fixed X: C2B(0.155901)
 Fixed Y: C2B(0.80989)
 Fixed Z: C2B(0.61007)
6.a Ternary CH refined with riding coordinates:
 C26(H26), C29(H29)
6.b Secondary CH2 refined with riding coordinates:
 C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B), C35(H35A,H35B), C36(H36A,
 H36B), C37(H37A,H37B), C38(H38A,H38B), C39(H39A,H39B), C40(H40A,H40B),
 C41(H41A,H41B), C42(H42A,H42B), C43(H43A,H43B), C1A(H1AA,H1AB), C2A(H2AA,H2AB),
  C3A(H3AA,H3AB), C4A(H4AA,H4AB), C3B(H3BA,H3BB), C2B(H2BA,H2BB), C1B(H1BA,
 H1BB), C4B(H4BA,H4BB), C32A(H32C,H32D), C33A(H33C,H33D), C34A(H34C,H34D),
 C35A(H35C,H35D), C36A(H36C,H36D), C37A(H37C,H37D), C38A(H38C,H38D), C39A(H39C,
 H39D)
6.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C8(H8), C9(H9), C10(H10), C11(H11), C15(H15), C16(H16),
 C17(H17), C18(H18), C19(H19), C22(H22), C23(H23), C24(H24)
6.d Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C),
 C30(H30A,H30B,H30C), C31(H31A,H31B,H31C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Yb1 Yb 0.40948(2) 0.44448(2) 0.76704(2) 0.03677(6) Uani 1 1 d . . . . .
Cl1 Cl 0.56194(9) 0.47507(8) 0.89436(5) 0.0532(2) Uani 1 1 d . . . . .
Cl2 Cl 0.28070(11) 0.45349(9) 0.63727(6) 0.0618(3) Uani 1 1 d . . . . .
O1 O 0.5822(3) 0.4837(2) 0.69115(17) 0.0648(7) Uani 1 1 d D . . . .
O2 O 0.5132(3) 0.6491(2) 0.77350(17) 0.0635(7) Uani 1 1 d D . . . .
O3 O 0.2788(3) 0.5231(2) 0.83029(15) 0.0537(6) Uani 1 1 d . . . . .
N1 N 0.0150(3) 0.1011(3) 0.79025(19) 0.0540(8) Uani 1 1 d . . . . .
N2 N 0.2693(2) 0.2870(2) 0.81468(15) 0.0351(6) Uani 1 1 d . . . . .
N3 N 0.4044(3) 0.2631(2) 0.73688(15) 0.0363(6) Uani 1 1 d . . . . .
C1 C -0.0182(4) 0.1222(4) 0.7140(2) 0.0612(11) Uani 1 1 d . . . . .
C2 C -0.0753(5) 0.0248(5) 0.6689(3) 0.0861(17) Uani 1 1 d . . . . .
H2 H -0.105488 0.015096 0.615242 0.103 Uiso 1 1 calc R U . . .
C3 C -0.0807(5) -0.0591(5) 0.7177(4) 0.0916(18) Uani 1 1 d . . . . .
H3 H -0.115237 -0.133702 0.701732 0.110 Uiso 1 1 calc R U . . .
C4 C -0.0265(4) -0.0120(4) 0.7925(3) 0.0729(13) Uani 1 1 d . . . . .
C5 C 0.0054(5) 0.2341(4) 0.6924(3) 0.0746(13) Uani 1 1 d . . . . .
H5A H -0.041848 0.266374 0.721962 0.112 Uiso 1 1 calc R U . . .
H5B H -0.020834 0.231349 0.636869 0.112 Uiso 1 1 calc R U . . .
H5C H 0.094294 0.277410 0.704449 0.112 Uiso 1 1 calc R U . . .
C6 C -0.0090(5) -0.0658(4) 0.8651(4) 0.0951(18) Uani 1 1 d . . . . .
H6A H 0.074412 -0.027129 0.893028 0.143 Uiso 1 1 calc R U . . .
H6B H -0.019052 -0.140029 0.850234 0.143 Uiso 1 1 calc R U . . .
H6C H -0.071229 -0.064630 0.898633 0.143 Uiso 1 1 calc R U . . .
C7 C 0.0611(3) 0.1784(3) 0.8590(2) 0.0451(8) Uani 1 1 d . . . . .
C8 C -0.0195(4) 0.1682(4) 0.9173(3) 0.0601(11) Uani 1 1 d . . . . .
H8 H -0.100019 0.113874 0.908737 0.072 Uiso 1 1 calc R U . . .
C9 C 0.0174(4) 0.2367(4) 0.9872(3) 0.0668(12) Uani 1 1 d . . . . .
H9 H -0.038223 0.228988 1.024536 0.080 Uiso 1 1 calc R U . . .
C10 C 0.1373(4) 0.3164(4) 1.0009(2) 0.0584(10) Uani 1 1 d . . . . .
H10 H 0.163588 0.362290 1.047902 0.070 Uiso 1 1 calc R U . . .
C11 C 0.2186(4) 0.3278(3) 0.9441(2) 0.0456(8) Uani 1 1 d . . . . .
H11 H 0.299454 0.381568 0.954294 0.055 Uiso 1 1 calc R U . . .
C12 C 0.1835(3) 0.2609(3) 0.87149(19) 0.0389(7) Uani 1 1 d . . . . .
C13 C 0.3269(3) 0.2209(3) 0.78992(18) 0.0348(7) Uani 1 1 d . . . . .
C14 C 0.3164(3) 0.1169(3) 0.8265(2) 0.0406(8) Uani 1 1 d . . . . .
C15 C 0.3396(4) 0.1213(3) 0.9084(2) 0.0485(9) Uani 1 1 d . . . . .
H15 H 0.357897 0.186763 0.939420 0.058 Uiso 1 1 calc R U . . .
C16 C 0.3357(4) 0.0278(4) 0.9441(3) 0.0646(11) Uani 1 1 d . . . . .
H16 H 0.351486 0.031151 0.998874 0.078 Uiso 1 1 calc R U . . .
C17 C 0.3083(5) -0.0693(4) 0.8983(3) 0.0734(13) Uani 1 1 d . . . . .
H17 H 0.306499 -0.131420 0.922057 0.088 Uiso 1 1 calc R U . . .
C18 C 0.2837(5) -0.0743(3) 0.8175(3) 0.0703(12) Uani 1 1 d . . . . .
H18 H 0.263677 -0.140348 0.786772 0.084 Uiso 1 1 calc R U . . .
C19 C 0.2887(4) 0.0190(3) 0.7810(2) 0.0538(10) Uani 1 1 d . . . . .
H19 H 0.273246 0.015162 0.726222 0.065 Uiso 1 1 calc R U . . .
C20 C 0.4734(3) 0.2065(3) 0.6989(2) 0.0413(8) Uani 1 1 d . . . . .
C21 C 0.5792(4) 0.1900(3) 0.7391(2) 0.0475(8) Uani 1 1 d . . . . .
C22 C 0.6420(4) 0.1365(3) 0.6965(3) 0.0667(12) Uani 1 1 d . . . . .
H22 H 0.711301 0.124755 0.722207 0.080 Uiso 1 1 calc R U . . .
C23 C 0.6035(5) 0.1005(4) 0.6170(3) 0.0800(15) Uani 1 1 d . . . . .
H23 H 0.645889 0.064156 0.589975 0.096 Uiso 1 1 calc R U . . .
C24 C 0.5024(5) 0.1187(4) 0.5782(3) 0.0717(13) Uani 1 1 d . . . . .
H24 H 0.478071 0.095404 0.524539 0.086 Uiso 1 1 calc R U . . .
C25 C 0.4356(4) 0.1713(3) 0.6172(2) 0.0508(9) Uani 1 1 d . . . . .
C26 C 0.6299(4) 0.2285(3) 0.8256(2) 0.0554(10) Uani 1 1 d . . . . .
H26 H 0.573611 0.260276 0.848112 0.067 Uiso 1 1 calc R U . . .
C27 C 0.7649(4) 0.3166(4) 0.8361(3) 0.0830(15) Uani 1 1 d . . . . .
H27A H 0.820202 0.288493 0.811163 0.124 Uiso 1 1 calc R U . . .
H27B H 0.795563 0.336026 0.891410 0.124 Uiso 1 1 calc R U . . .
H27C H 0.762817 0.380118 0.812111 0.124 Uiso 1 1 calc R U . . .
C28 C 0.6311(4) 0.1315(4) 0.8719(3) 0.0749(13) Uani 1 1 d . . . . .
H28A H 0.548142 0.075049 0.863443 0.112 Uiso 1 1 calc R U . . .
H28B H 0.654378 0.155900 0.927315 0.112 Uiso 1 1 calc R U . . .
H28C H 0.691374 0.103374 0.853701 0.112 Uiso 1 1 calc R U . . .
C29 C 0.3225(5) 0.1891(4) 0.5714(2) 0.0642(12) Uani 1 1 d . . . . .
H29 H 0.311477 0.251270 0.599660 0.077 Uiso 1 1 calc R U . . .
C30 C 0.3413(6) 0.2163(5) 0.4865(3) 0.0999(19) Uani 1 1 d . . . . .
H30A H 0.424025 0.271048 0.486260 0.150 Uiso 1 1 calc R U . . .
H30B H 0.277928 0.243371 0.465745 0.150 Uiso 1 1 calc R U . . .
H30C H 0.333626 0.151615 0.454215 0.150 Uiso 1 1 calc R U . . .
C31 C 0.2008(5) 0.0911(5) 0.5694(3) 0.1010(19) Uani 1 1 d . . . . .
H31A H 0.212576 0.026695 0.548641 0.151 Uiso 1 1 calc R U . . .
H31B H 0.133849 0.101836 0.536360 0.151 Uiso 1 1 calc R U . . .
H31C H 0.178951 0.082510 0.622079 0.151 Uiso 1 1 calc R U . . .
C32 C 0.7006(12) 0.4778(19) 0.7167(7) 0.094(3) Uani 0.364(10) 1 d D U P A 1
H32A H 0.690593 0.421162 0.752061 0.113 Uiso 0.364(10) 1 calc R U P A 1
H32B H 0.757366 0.546900 0.744830 0.113 Uiso 0.364(10) 1 calc R U P A 1
C33 C 0.7537(15) 0.4518(19) 0.6443(8) 0.105(3) Uani 0.364(10) 1 d D U P A 1
H33A H 0.766767 0.383229 0.646456 0.126 Uiso 0.364(10) 1 calc R U P A 1
H33B H 0.833808 0.509300 0.639247 0.126 Uiso 0.364(10) 1 calc R U P A 1
C34 C 0.6534(18) 0.4439(17) 0.5759(7) 0.115(3) Uani 0.364(10) 1 d D U P A 1
H34A H 0.598670 0.368497 0.559782 0.138 Uiso 0.364(10) 1 calc R U P A 1
H34B H 0.692041 0.476156 0.530853 0.138 Uiso 0.364(10) 1 calc R U P A 1
C35 C 0.5789(17) 0.5091(18) 0.6102(6) 0.104(3) Uani 0.364(10) 1 d D U P A 1
H35A H 0.620391 0.586784 0.606878 0.124 Uiso 0.364(10) 1 calc R U P A 1
H35B H 0.492658 0.484404 0.583608 0.124 Uiso 0.364(10) 1 calc R U P A 1
C36 C 0.6268(16) 0.7300(11) 0.8143(16) 0.084(3) Uani 0.41(3) 1 d D U P B 1
H36A H 0.699850 0.729382 0.790062 0.100 Uiso 0.41(3) 1 calc R U P B 1
H36B H 0.638557 0.716784 0.869283 0.100 Uiso 0.41(3) 1 calc R U P B 1
C37 C 0.610(2) 0.8400(12) 0.8080(15) 0.083(3) Uani 0.41(3) 1 d D U P B 1
H37A H 0.564631 0.855093 0.849190 0.100 Uiso 0.41(3) 1 calc R U P B 1
H37B H 0.691570 0.899681 0.810599 0.100 Uiso 0.41(3) 1 calc R U P B 1
C38 C 0.533(2) 0.8208(13) 0.7260(13) 0.084(3) Uani 0.41(3) 1 d D U P B 1
H38A H 0.484476 0.868035 0.721787 0.100 Uiso 0.41(3) 1 calc R U P B 1
H38B H 0.586739 0.832300 0.684451 0.100 Uiso 0.41(3) 1 calc R U P B 1
C39 C 0.4459(19) 0.7012(12) 0.7226(11) 0.077(3) Uani 0.41(3) 1 d D U P B 1
H39A H 0.366421 0.695365 0.741387 0.093 Uiso 0.41(3) 1 calc R U P B 1
H39B H 0.427636 0.666688 0.668775 0.093 Uiso 0.41(3) 1 calc R U P B 1
C40 C 0.3196(5) 0.6003(4) 0.9016(3) 0.0720(13) Uani 1 1 d . . . . .
H40A H 0.371235 0.672549 0.889486 0.086 Uiso 1 1 calc R U . . .
H40B H 0.368799 0.576921 0.941277 0.086 Uiso 1 1 calc R U . . .
C41 C 0.2011(6) 0.6018(5) 0.9307(3) 0.0980(19) Uani 1 1 d D . . . .
H41A H 0.214256 0.673060 0.956958 0.118 Uiso 1 1 calc R U . . .
H41B H 0.171840 0.547120 0.967165 0.118 Uiso 1 1 calc R U . . .
C42 C 0.1068(6) 0.5756(6) 0.8552(4) 0.115(2) Uani 1 1 d D . . . .
H42A H 0.020890 0.536399 0.865673 0.138 Uiso 1 1 calc R U . . .
H42B H 0.110159 0.641717 0.831842 0.138 Uiso 1 1 calc R U . . .
C43 C 0.1500(5) 0.5065(5) 0.8032(3) 0.0926(17) Uani 1 1 d D . . . .
H43A H 0.097102 0.430201 0.803689 0.111 Uiso 1 1 calc R U . . .
H43B H 0.142844 0.525207 0.749292 0.111 Uiso 1 1 calc R U . . .
O1A O 0.1959(12) 0.7451(12) 0.6411(6) 0.186(3) Uani 0.609(6) 1 d D U P C 1
C1A C 0.2540(12) 0.7586(15) 0.5709(7) 0.187(4) Uani 0.609(6) 1 d D U P C 1
H1AA H 0.316732 0.724821 0.570687 0.224 Uiso 0.609(6) 1 calc R U P C 1
H1AB H 0.292246 0.834929 0.562105 0.224 Uiso 0.609(6) 1 calc R U P C 1
C2A C 0.1356(15) 0.6970(16) 0.5112(8) 0.185(4) Uani 0.609(6) 1 d D U P C 1
H2AA H 0.109173 0.618545 0.512304 0.222 Uiso 0.609(6) 1 calc R U P C 1
H2AB H 0.149414 0.715141 0.457809 0.222 Uiso 0.609(6) 1 calc R U P C 1
C3A C 0.0350(15) 0.7421(17) 0.5435(7) 0.182(4) Uani 0.609(6) 1 d D U P C 1
H3AA H 0.043155 0.812147 0.524984 0.218 Uiso 0.609(6) 1 calc R U P C 1
H3AB H -0.051254 0.690817 0.528209 0.218 Uiso 0.609(6) 1 calc R U P C 1
C4A C 0.0729(13) 0.7526(17) 0.6309(7) 0.188(4) Uani 0.609(6) 1 d D U P C 1
H4AA H 0.076590 0.822209 0.655126 0.225 Uiso 0.609(6) 1 calc R U P C 1
H4AB H 0.012740 0.694384 0.654748 0.225 Uiso 0.609(6) 1 calc R U P C 1
C3B C 0.135(3) 0.7783(16) 0.5204(5) 0.187(4) Uani 0.391(6) 1 d D U P C 2
H3BA H 0.214641 0.786753 0.500461 0.224 Uiso 0.391(6) 1 calc R U P C 2
H3BB H 0.095259 0.821614 0.492166 0.224 Uiso 0.391(6) 1 calc R U P C 2
C2B C 0.155901 0.809890 0.610070 0.185(4) Uani 0.391(6) 1 d D U P C 2
H2BA H 0.108563 0.854984 0.623809 0.222 Uiso 0.391(6) 1 calc R U P C 2
H2BB H 0.245092 0.849305 0.628988 0.222 Uiso 0.391(6) 1 calc R U P C 2
C1B C 0.105(2) 0.6978(10) 0.6458(9) 0.176(4) Uani 0.391(6) 1 d D U P C 2
H1BA H 0.159817 0.695587 0.692712 0.211 Uiso 0.391(6) 1 calc R U P C 2
H1BB H 0.018950 0.678849 0.657235 0.211 Uiso 0.391(6) 1 calc R U P C 2
O1B O 0.1142(18) 0.6324(15) 0.5795(9) 0.186(3) Uani 0.391(6) 1 d D U P C 2
C4B C 0.046(2) 0.6557(14) 0.5134(10) 0.185(4) Uani 0.391(6) 1 d D U P C 2
H4BA H -0.040693 0.645955 0.521224 0.222 Uiso 0.391(6) 1 calc R U P C 2
H4BB H 0.046402 0.615235 0.464312 0.222 Uiso 0.391(6) 1 calc R U P C 2
C32A C 0.7148(6) 0.5547(10) 0.7209(5) 0.097(3) Uani 0.636(10) 1 d D U P A 2
H32C H 0.737764 0.541367 0.774556 0.116 Uiso 0.636(10) 1 calc R U P A 2
H32D H 0.725816 0.631069 0.720604 0.116 Uiso 0.636(10) 1 calc R U P A 2
C33A C 0.7954(8) 0.5257(12) 0.6658(5) 0.114(3) Uani 0.636(10) 1 d D U P A 2
H33C H 0.869401 0.589138 0.659824 0.137 Uiso 0.636(10) 1 calc R U P A 2
H33D H 0.823014 0.468964 0.684791 0.137 Uiso 0.636(10) 1 calc R U P A 2
C34A C 0.7093(9) 0.4862(12) 0.5901(5) 0.121(3) Uani 0.636(10) 1 d D U P A 2
H34C H 0.718810 0.422008 0.565341 0.145 Uiso 0.636(10) 1 calc R U P A 2
H34D H 0.729091 0.542429 0.554077 0.145 Uiso 0.636(10) 1 calc R U P A 2
C35A C 0.5749(8) 0.4584(10) 0.6091(4) 0.100(3) Uani 0.636(10) 1 d D U P A 2
H35C H 0.534239 0.500739 0.580143 0.120 Uiso 0.636(10) 1 calc R U P A 2
H35D H 0.525570 0.381457 0.594184 0.120 Uiso 0.636(10) 1 calc R U P A 2
C36A C 0.6091(13) 0.7192(9) 0.8383(9) 0.078(3) Uani 0.59(3) 1 d D U P B 2
H36C H 0.691772 0.716401 0.832934 0.094 Uiso 0.59(3) 1 calc R U P B 2
H36D H 0.585967 0.696001 0.889236 0.094 Uiso 0.59(3) 1 calc R U P B 2
C37A C 0.6105(16) 0.8330(9) 0.8306(9) 0.082(2) Uani 0.59(3) 1 d D U P B 2
H37C H 0.695268 0.887086 0.845936 0.098 Uiso 0.59(3) 1 calc R U P B 2
H37D H 0.553343 0.848721 0.863456 0.098 Uiso 0.59(3) 1 calc R U P B 2
C38A C 0.5664(18) 0.8325(8) 0.7435(9) 0.086(2) Uani 0.59(3) 1 d D U P B 2
H38C H 0.514756 0.876699 0.736744 0.104 Uiso 0.59(3) 1 calc R U P B 2
H38D H 0.638354 0.860672 0.714557 0.104 Uiso 0.59(3) 1 calc R U P B 2
C39A C 0.490(2) 0.7143(8) 0.7150(7) 0.091(3) Uani 0.59(3) 1 d D U P B 2
H39C H 0.399976 0.702529 0.706704 0.109 Uiso 0.59(3) 1 calc R U P B 2
H39D H 0.513844 0.694627 0.665229 0.109 Uiso 0.59(3) 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 Cl1 2.556(6) . ?
Yb1 Cl2 2.564(6) . ?
Yb1 O1 2.387(4) . ?
Yb1 O2 2.516(3) . ?
Yb1 O3 2.403(3) . ?
Yb1 N2 2.367(3) . ?
Yb1 N3 2.397(3) . ?
O1 C32 1.405(8) . ?
O1 C35 1.441(10) . ?
O1 C32A 1.479(7) . ?
O1 C35A 1.409(8) . ?
O2 C36 1.427(9) . ?
O2 C39 1.460(8) . ?
O2 C36A 1.476(8) . ?
O2 C39A 1.423(8) . ?
O3 C40 1.462(6) . ?
O3 C43 1.427(5) . ?
N1 C1 1.391(6) . ?
N1 C4 1.397(6) . ?
N1 C7 1.429(6) . ?
N2 C12 1.417(5) . ?
N2 C13 1.341(4) . ?
N3 C13 1.334(5) . ?
N3 C20 1.438(4) . ?
C1 C2 1.359(7) . ?
C1 C5 1.478(7) . ?
C2 H2 0.9300 . ?
C2 C3 1.412(8) . ?
C3 H3 0.9300 . ?
C3 C4 1.367(8) . ?
C4 C6 1.495(8) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 C8 1.403(6) . ?
C7 C12 1.413(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.384(7) . ?
C9 H9 0.9300 . ?
C9 C10 1.378(6) . ?
C10 H10 0.9300 . ?
C10 C11 1.387(6) . ?
C11 H11 0.9300 . ?
C11 C12 1.412(6) . ?
C13 C14 1.512(5) . ?
C14 C15 1.391(6) . ?
C14 C19 1.381(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.395(6) . ?
C16 H16 0.9300 . ?
C16 C17 1.377(7) . ?
C17 H17 0.9300 . ?
C17 C18 1.373(8) . ?
C18 H18 0.9300 . ?
C18 C19 1.397(6) . ?
C19 H19 0.9300 . ?
C20 C21 1.418(5) . ?
C20 C25 1.416(6) . ?
C21 C22 1.397(5) . ?
C21 C26 1.518(7) . ?
C22 H22 0.9300 . ?
C22 C23 1.384(7) . ?
C23 H23 0.9300 . ?
C23 C24 1.373(7) . ?
C24 H24 0.9300 . ?
C24 C25 1.392(6) . ?
C25 C29 1.537(6) . ?
C26 H26 0.9800 . ?
C26 C27 1.543(6) . ?
C26 C28 1.546(6) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29 0.9800 . ?
C29 C30 1.533(8) . ?
C29 C31 1.514(7) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C33 1.507(10) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C34 1.519(7) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 C35 1.540(7) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 C37 1.536(9) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 C38 1.534(10) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 C39 1.524(9) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 C41 1.493(7) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 C42 1.528(7) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 C43 1.478(6) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
O1A C1A 1.418(9) . ?
O1A C4A 1.434(9) . ?
C1A H1AA 0.9700 . ?
C1A H1AB 0.9700 . ?
C1A C2A 1.534(10) . ?
C2A H2AA 0.9700 . ?
C2A H2AB 0.9700 . ?
C2A C3A 1.599(9) . ?
C3A H3AA 0.9700 . ?
C3A H3AB 0.9700 . ?
C3A C4A 1.495(10) . ?
C4A H4AA 0.9700 . ?
C4A H4AB 0.9700 . ?
C3B H3BA 0.9700 . ?
C3B H3BB 0.9700 . ?
C3B C2B 1.536(10) . ?
C3B C4B 1.561(10) . ?
C2B H2BA 0.9700 . ?
C2B H2BB 0.9700 . ?
C2B C1B 1.566(10) . ?
C1B H1BA 0.9700 . ?
C1B H1BB 0.9700 . ?
C1B O1B 1.419(10) . ?
O1B C4B 1.419(10) . ?
C4B H4BA 0.9700 . ?
C4B H4BB 0.9700 . ?
C32A H32C 0.9700 . ?
C32A H32D 0.9700 . ?
C32A C33A 1.506(8) . ?
C33A H33C 0.9700 . ?
C33A H33D 0.9700 . ?
C33A C34A 1.483(9) . ?
C34A H34C 0.9700 . ?
C34A H34D 0.9700 . ?
C34A C35A 1.517(8) . ?
C35A H35C 0.9700 . ?
C35A H35D 0.9700 . ?
C36A H36C 0.9700 . ?
C36A H36D 0.9700 . ?
C36A C37A 1.509(8) . ?
C37A H37C 0.9700 . ?
C37A H37D 0.9700 . ?
C37A C38A 1.521(9) . ?
C38A H38C 0.9700 . ?
C38A H38D 0.9700 . ?
C38A C39A 1.508(8) . ?
C39A H39C 0.9700 . ?
C39A H39D 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
Cl1 Yb1 Cl2 168.77(4) . . ?
O1 Yb1 Cl1 90.4(2) . . ?
O1 Yb1 Cl2 84.72(19) . . ?
O1 Yb1 O2 72.72(11) . . ?
O1 Yb1 O3 143.79(11) . . ?
O1 Yb1 N3 80.38(11) . . ?
O2 Yb1 Cl1 82.00(11) . . ?
O2 Yb1 Cl2 86.89(11) . . ?
O3 Yb1 Cl1 92.51(17) . . ?
O3 Yb1 Cl2 85.57(18) . . ?
O3 Yb1 O2 71.99(12) . . ?
N2 Yb1 Cl1 88.66(15) . . ?
N2 Yb1 Cl2 101.87(14) . . ?
N2 Yb1 O1 136.04(11) . . ?
N2 Yb1 O2 150.06(11) . . ?
N2 Yb1 O3 80.13(13) . . ?
N2 Yb1 N3 55.77(12) . . ?
N3 Yb1 Cl1 92.44(11) . . ?
N3 Yb1 Cl2 96.69(13) . . ?
N3 Yb1 O2 152.43(11) . . ?
N3 Yb1 O3 135.45(10) . . ?
C32 O1 Yb1 125.0(6) . . ?
C32 O1 C35 109.2(8) . . ?
C35 O1 Yb1 125.6(7) . . ?
C32A O1 Yb1 124.7(4) . . ?
C35A O1 Yb1 127.0(4) . . ?
C35A O1 C32A 107.7(5) . . ?
C36 O2 Yb1 135.5(7) . . ?
C36 O2 C39 109.5(8) . . ?
C39 O2 Yb1 115.0(7) . . ?
C36A O2 Yb1 124.9(6) . . ?
C39A O2 Yb1 125.2(5) . . ?
C39A O2 C36A 109.8(6) . . ?
C40 O3 Yb1 125.7(3) . . ?
C43 O3 Yb1 126.2(3) . . ?
C43 O3 C40 108.0(3) . . ?
C1 N1 C4 108.5(4) . . ?
C1 N1 C7 126.6(4) . . ?
C4 N1 C7 123.9(4) . . ?
C12 N2 Yb1 138.6(2) . . ?
C13 N2 Yb1 94.9(2) . . ?
C13 N2 C12 123.4(3) . . ?
C13 N3 Yb1 93.8(2) . . ?
C13 N3 C20 123.6(3) . . ?
C20 N3 Yb1 140.6(2) . . ?
N1 C1 C5 122.4(4) . . ?
C2 C1 N1 107.9(5) . . ?
C2 C1 C5 129.7(5) . . ?
C1 C2 H2 126.0 . . ?
C1 C2 C3 108.1(5) . . ?
C3 C2 H2 126.0 . . ?
C2 C3 H3 125.8 . . ?
C4 C3 C2 108.3(5) . . ?
C4 C3 H3 125.8 . . ?
N1 C4 C6 124.0(4) . . ?
C3 C4 N1 107.1(5) . . ?
C3 C4 C6 128.9(5) . . ?
C1 C5 H5A 109.5 . . ?
C1 C5 H5B 109.5 . . ?
C1 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 N1 117.3(4) . . ?
C8 C7 C12 119.4(4) . . ?
C12 C7 N1 123.3(3) . . ?
C7 C8 H8 119.0 . . ?
C9 C8 C7 122.0(4) . . ?
C9 C8 H8 119.0 . . ?
C8 C9 H9 120.3 . . ?
C10 C9 C8 119.4(4) . . ?
C10 C9 H9 120.3 . . ?
C9 C10 H10 120.2 . . ?
C9 C10 C11 119.6(4) . . ?
C11 C10 H10 120.2 . . ?
C10 C11 H11 118.7 . . ?
C10 C11 C12 122.6(4) . . ?
C12 C11 H11 118.7 . . ?
C7 C12 N2 125.1(3) . . ?
C11 C12 N2 117.7(3) . . ?
C11 C12 C7 117.0(3) . . ?
N2 C13 C14 122.6(3) . . ?
N3 C13 N2 112.8(3) . . ?
N3 C13 C14 124.3(3) . . ?
C15 C14 C13 118.6(3) . . ?
C19 C14 C13 122.1(3) . . ?
C19 C14 C15 119.3(4) . . ?
C14 C15 H15 119.9 . . ?
C14 C15 C16 120.2(4) . . ?
C16 C15 H15 119.9 . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 120.0(4) . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 119.9(4) . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 119.7 . . ?
C17 C18 C19 120.5(4) . . ?
C19 C18 H18 119.7 . . ?
C14 C19 C18 119.9(4) . . ?
C14 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C21 C20 N3 122.6(3) . . ?
C25 C20 N3 117.3(3) . . ?
C25 C20 C21 120.1(3) . . ?
C20 C21 C26 123.9(3) . . ?
C22 C21 C20 118.3(4) . . ?
C22 C21 C26 117.8(4) . . ?
C21 C22 H22 119.3 . . ?
C23 C22 C21 121.5(4) . . ?
C23 C22 H22 119.3 . . ?
C22 C23 H23 120.1 . . ?
C24 C23 C22 119.8(4) . . ?
C24 C23 H23 120.1 . . ?
C23 C24 H24 119.2 . . ?
C23 C24 C25 121.5(4) . . ?
C25 C24 H24 119.2 . . ?
C20 C25 C29 121.6(3) . . ?
C24 C25 C20 118.8(4) . . ?
C24 C25 C29 119.7(4) . . ?
C21 C26 H26 108.3 . . ?
C21 C26 C27 111.8(4) . . ?
C21 C26 C28 110.7(4) . . ?
C27 C26 H26 108.3 . . ?
C27 C26 C28 109.3(4) . . ?
C28 C26 H26 108.3 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C25 C29 H29 107.5 . . ?
C30 C29 C25 113.9(4) . . ?
C30 C29 H29 107.5 . . ?
C31 C29 C25 111.5(4) . . ?
C31 C29 H29 107.5 . . ?
C31 C29 C30 108.8(4) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O1 C32 H32A 110.2 . . ?
O1 C32 H32B 110.2 . . ?
O1 C32 C33 107.4(7) . . ?
H32A C32 H32B 108.5 . . ?
C33 C32 H32A 110.2 . . ?
C33 C32 H32B 110.2 . . ?
C32 C33 H33A 110.9 . . ?
C32 C33 H33B 110.9 . . ?
C32 C33 C34 104.3(7) . . ?
H33A C33 H33B 108.9 . . ?
C34 C33 H33A 110.9 . . ?
C34 C33 H33B 110.9 . . ?
C33 C34 H34A 111.0 . . ?
C33 C34 H34B 111.0 . . ?
C33 C34 C35 103.6(7) . . ?
H34A C34 H34B 109.0 . . ?
C35 C34 H34A 111.1 . . ?
C35 C34 H34B 111.0 . . ?
O1 C35 C34 101.4(8) . . ?
O1 C35 H35A 111.5 . . ?
O1 C35 H35B 111.5 . . ?
C34 C35 H35A 111.5 . . ?
C34 C35 H35B 111.5 . . ?
H35A C35 H35B 109.3 . . ?
O2 C36 H36A 110.5 . . ?
O2 C36 H36B 110.5 . . ?
O2 C36 C37 106.0(9) . . ?
H36A C36 H36B 108.7 . . ?
C37 C36 H36A 110.5 . . ?
C37 C36 H36B 110.5 . . ?
C36 C37 H37A 111.5 . . ?
C36 C37 H37B 111.5 . . ?
H37A C37 H37B 109.3 . . ?
C38 C37 C36 101.6(8) . . ?
C38 C37 H37A 111.4 . . ?
C38 C37 H37B 111.5 . . ?
C37 C38 H38A 111.4 . . ?
C37 C38 H38B 111.4 . . ?
H38A C38 H38B 109.2 . . ?
C39 C38 C37 102.0(8) . . ?
C39 C38 H38A 111.4 . . ?
C39 C38 H38B 111.4 . . ?
O2 C39 C38 106.6(8) . . ?
O2 C39 H39A 110.4 . . ?
O2 C39 H39B 110.4 . . ?
C38 C39 H39A 110.4 . . ?
C38 C39 H39B 110.4 . . ?
H39A C39 H39B 108.6 . . ?
O3 C40 H40A 110.5 . . ?
O3 C40 H40B 110.5 . . ?
O3 C40 C41 106.1(4) . . ?
H40A C40 H40B 108.7 . . ?
C41 C40 H40A 110.5 . . ?
C41 C40 H40B 110.5 . . ?
C40 C41 H41A 111.1 . . ?
C40 C41 H41B 111.1 . . ?
C40 C41 C42 103.4(4) . . ?
H41A C41 H41B 109.0 . . ?
C42 C41 H41A 111.1 . . ?
C42 C41 H41B 111.1 . . ?
C41 C42 H42A 111.1 . . ?
C41 C42 H42B 111.1 . . ?
H42A C42 H42B 109.0 . . ?
C43 C42 C41 103.4(5) . . ?
C43 C42 H42A 111.1 . . ?
C43 C42 H42B 111.1 . . ?
O3 C43 C42 109.4(4) . . ?
O3 C43 H43A 109.8 . . ?
O3 C43 H43B 109.8 . . ?
C42 C43 H43A 109.8 . . ?
C42 C43 H43B 109.8 . . ?
H43A C43 H43B 108.2 . . ?
C1A O1A C4A 112.8(9) . . ?
O1A C1A H1AA 112.1 . . ?
O1A C1A H1AB 112.1 . . ?
O1A C1A C2A 98.5(10) . . ?
H1AA C1A H1AB 109.7 . . ?
C2A C1A H1AA 112.1 . . ?
C2A C1A H1AB 112.1 . . ?
C1A C2A H2AA 111.6 . . ?
C1A C2A H2AB 111.6 . . ?
C1A C2A C3A 101.1(9) . . ?
H2AA C2A H2AB 109.4 . . ?
C3A C2A H2AA 111.6 . . ?
C3A C2A H2AB 111.6 . . ?
C2A C3A H3AA 111.5 . . ?
C2A C3A H3AB 111.5 . . ?
H3AA C3A H3AB 109.3 . . ?
C4A C3A C2A 101.4(8) . . ?
C4A C3A H3AA 111.5 . . ?
C4A C3A H3AB 111.5 . . ?
O1A C4A C3A 105.7(9) . . ?
O1A C4A H4AA 110.6 . . ?
O1A C4A H4AB 110.6 . . ?
C3A C4A H4AA 110.6 . . ?
C3A C4A H4AB 110.6 . . ?
H4AA C4A H4AB 108.7 . . ?
H3BA C3B H3BB 109.3 . . ?
C2B C3B H3BA 111.4 . . ?
C2B C3B H3BB 111.4 . . ?
C2B C3B C4B 101.9(9) . . ?
C4B C3B H3BA 111.4 . . ?
C4B C3B H3BB 111.4 . . ?
C3B C2B H2BA 110.9 . . ?
C3B C2B H2BB 110.9 . . ?
C3B C2B C1B 104.2(8) . . ?
H2BA C2B H2BB 108.9 . . ?
C1B C2B H2BA 110.9 . . ?
C1B C2B H2BB 110.9 . . ?
C2B C1B H1BA 112.4 . . ?
C2B C1B H1BB 112.4 . . ?
H1BA C1B H1BB 110.0 . . ?
O1B C1B C2B 96.7(11) . . ?
O1B C1B H1BA 112.4 . . ?
O1B C1B H1BB 112.4 . . ?
C4B O1B C1B 106.3(12) . . ?
C3B C4B H4BA 113.0 . . ?
C3B C4B H4BB 113.0 . . ?
O1B C4B C3B 93.6(15) . . ?
O1B C4B H4BA 113.0 . . ?
O1B C4B H4BB 113.0 . . ?
H4BA C4B H4BB 110.4 . . ?
O1 C32A H32C 110.6 . . ?
O1 C32A H32D 110.6 . . ?
O1 C32A C33A 105.9(6) . . ?
H32C C32A H32D 108.7 . . ?
C33A C32A H32C 110.6 . . ?
C33A C32A H32D 110.6 . . ?
C32A C33A H33C 111.1 . . ?
C32A C33A H33D 111.1 . . ?
H33C C33A H33D 109.0 . . ?
C34A C33A C32A 103.5(6) . . ?
C34A C33A H33C 111.1 . . ?
C34A C33A H33D 111.1 . . ?
C33A C34A H34C 110.2 . . ?
C33A C34A H34D 110.2 . . ?
C33A C34A C35A 107.4(6) . . ?
H34C C34A H34D 108.5 . . ?
C35A C34A H34C 110.2 . . ?
C35A C34A H34D 110.2 . . ?
O1 C35A C34A 107.4(6) . . ?
O1 C35A H35C 110.2 . . ?
O1 C35A H35D 110.2 . . ?
C34A C35A H35C 110.2 . . ?
C34A C35A H35D 110.2 . . ?
H35C C35A H35D 108.5 . . ?
O2 C36A H36C 110.7 . . ?
O2 C36A H36D 110.7 . . ?
O2 C36A C37A 105.3(6) . . ?
H36C C36A H36D 108.8 . . ?
C37A C36A H36C 110.7 . . ?
C37A C36A H36D 110.7 . . ?
C36A C37A H37C 110.9 . . ?
C36A C37A H37D 110.9 . . ?
C36A C37A C38A 104.5(6) . . ?
H37C C37A H37D 108.9 . . ?
C38A C37A H37C 110.9 . . ?
C38A C37A H37D 110.9 . . ?
C37A C38A H38C 110.7 . . ?
C37A C38A H38D 110.7 . . ?
H38C C38A H38D 108.8 . . ?
C39A C38A C37A 105.1(6) . . ?
C39A C38A H38C 110.7 . . ?
C39A C38A H38D 110.7 . . ?
O2 C39A C38A 108.1(6) . . ?
O2 C39A H39C 110.1 . . ?
O2 C39A H39D 110.1 . . ?
C38A C39A H39C 110.1 . . ?
C38A C39A H39D 110.1 . . ?
H39C C39A H39D 108.4 . . ?

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
Yb1 O1 C32 C33 151.8(10) . . . . ?
Yb1 O1 C35 C34 -138.7(10) . . . . ?
Yb1 O1 C32A C33A 160.9(6) . . . . ?
Yb1 O1 C35A C34A -172.9(7) . . . . ?
Yb1 O2 C36 C37 -164.5(10) . . . . ?
Yb1 O2 C39 C38 -171.9(12) . . . . ?
Yb1 O2 C36A C37A -161.9(7) . . . . ?
Yb1 O2 C39A C38A 177.5(8) . . . . ?
Yb1 O3 C40 C41 -164.7(3) . . . . ?
Yb1 O3 C43 C42 -175.7(4) . . . . ?
Yb1 N2 C12 C7 136.5(3) . . . . ?
Yb1 N2 C12 C11 -38.2(5) . . . . ?
Yb1 N2 C13 N3 -16.2(3) . . . . ?
Yb1 N2 C13 C14 156.7(3) . . . . ?
Yb1 N3 C13 N2 16.0(3) . . . . ?
Yb1 N3 C13 C14 -156.8(3) . . . . ?
Yb1 N3 C20 C21 86.0(5) . . . . ?
Yb1 N3 C20 C25 -90.9(4) . . . . ?
O1 C32 C33 C34 0(2) . . . . ?
O1 C32A C33A C34A 27.6(11) . . . . ?
O2 C36 C37 C38 -34.0(18) . . . . ?
O2 C36A C37A C38A -26.4(13) . . . . ?
O3 C40 C41 C42 -29.4(6) . . . . ?
N1 C1 C2 C3 1.3(6) . . . . ?
N1 C7 C8 C9 178.0(4) . . . . ?
N1 C7 C12 N2 8.6(5) . . . . ?
N1 C7 C12 C11 -176.7(3) . . . . ?
N2 C13 C14 C15 -49.9(5) . . . . ?
N2 C13 C14 C19 132.3(4) . . . . ?
N3 C13 C14 C15 122.2(4) . . . . ?
N3 C13 C14 C19 -55.6(5) . . . . ?
N3 C20 C21 C22 -178.3(3) . . . . ?
N3 C20 C21 C26 0.7(6) . . . . ?
N3 C20 C25 C24 178.4(4) . . . . ?
N3 C20 C25 C29 -2.2(5) . . . . ?
C1 N1 C4 C3 1.9(5) . . . . ?
C1 N1 C4 C6 -179.3(5) . . . . ?
C1 N1 C7 C8 110.6(4) . . . . ?
C1 N1 C7 C12 -71.3(5) . . . . ?
C1 C2 C3 C4 -0.1(6) . . . . ?
C2 C3 C4 N1 -1.1(6) . . . . ?
C2 C3 C4 C6 -179.9(5) . . . . ?
C4 N1 C1 C2 -2.0(5) . . . . ?
C4 N1 C1 C5 176.4(4) . . . . ?
C4 N1 C7 C8 -56.5(5) . . . . ?
C4 N1 C7 C12 121.5(4) . . . . ?
C5 C1 C2 C3 -177.0(5) . . . . ?
C7 N1 C1 C2 -170.8(4) . . . . ?
C7 N1 C1 C5 7.7(6) . . . . ?
C7 N1 C4 C3 171.1(4) . . . . ?
C7 N1 C4 C6 -10.1(7) . . . . ?
C7 C8 C9 C10 -1.0(7) . . . . ?
C8 C7 C12 N2 -173.4(3) . . . . ?
C8 C7 C12 C11 1.3(5) . . . . ?
C8 C9 C10 C11 0.8(6) . . . . ?
C9 C10 C11 C12 0.4(6) . . . . ?
C10 C11 C12 N2 173.7(3) . . . . ?
C10 C11 C12 C7 -1.5(5) . . . . ?
C12 N2 C13 N3 -179.4(3) . . . . ?
C12 N2 C13 C14 -6.5(5) . . . . ?
C12 C7 C8 C9 -0.1(6) . . . . ?
C13 N2 C12 C7 -69.4(4) . . . . ?
C13 N2 C12 C11 115.9(4) . . . . ?
C13 N3 C20 C21 -72.6(5) . . . . ?
C13 N3 C20 C25 110.4(4) . . . . ?
C13 C14 C15 C16 -177.5(4) . . . . ?
C13 C14 C19 C18 178.0(4) . . . . ?
C14 C15 C16 C17 -0.2(7) . . . . ?
C15 C14 C19 C18 0.2(6) . . . . ?
C15 C16 C17 C18 -0.6(7) . . . . ?
C16 C17 C18 C19 1.3(8) . . . . ?
C17 C18 C19 C14 -1.0(7) . . . . ?
C19 C14 C15 C16 0.4(6) . . . . ?
C20 N3 C13 N2 -177.4(3) . . . . ?
C20 N3 C13 C14 9.8(5) . . . . ?
C20 C21 C22 C23 0.3(6) . . . . ?
C20 C21 C26 C27 -115.0(4) . . . . ?
C20 C21 C26 C28 122.9(4) . . . . ?
C20 C25 C29 C30 143.2(4) . . . . ?
C20 C25 C29 C31 -93.2(5) . . . . ?
C21 C20 C25 C24 1.3(6) . . . . ?
C21 C20 C25 C29 -179.2(3) . . . . ?
C21 C22 C23 C24 0.9(8) . . . . ?
C22 C21 C26 C27 64.0(5) . . . . ?
C22 C21 C26 C28 -58.1(5) . . . . ?
C22 C23 C24 C25 -1.1(8) . . . . ?
C23 C24 C25 C20 -0.1(7) . . . . ?
C23 C24 C25 C29 -179.6(5) . . . . ?
C24 C25 C29 C30 -37.3(6) . . . . ?
C24 C25 C29 C31 86.3(5) . . . . ?
C25 C20 C21 C22 -1.5(6) . . . . ?
C25 C20 C21 C26 177.5(3) . . . . ?
C26 C21 C22 C23 -178.7(4) . . . . ?
C32 O1 C35 C34 37.0(17) . . . . ?
C32 C33 C34 C35 22(2) . . . . ?
C33 C34 C35 O1 -35.1(19) . . . . ?
C35 O1 C32 C33 -24.0(18) . . . . ?
C36 O2 C39 C38 6.8(18) . . . . ?
C36 C37 C38 C39 36.7(18) . . . . ?
C37 C38 C39 O2 -27.7(18) . . . . ?
C39 O2 C36 C37 17.3(18) . . . . ?
C40 O3 C43 C42 1.8(7) . . . . ?
C40 C41 C42 C43 29.8(7) . . . . ?
C41 C42 C43 O3 -20.0(7) . . . . ?
C43 O3 C40 C41 17.8(5) . . . . ?
O1A C1A C2A C3A 43.7(15) . . . . ?
C1A O1A C4A C3A 15(2) . . . . ?
C1A C2A C3A C4A -36.2(19) . . . . ?
C2A C3A C4A O1A 14(2) . . . . ?
C4A O1A C1A C2A -38.0(19) . . . . ?
C3B C2B C1B O1B 21(2) . . . . ?
C2B C3B C4B O1B -42(2) . . . . ?
C2B C1B O1B C4B -54(2) . . . . ?
C1B O1B C4B C3B 63(2) . . . . ?
C4B C3B C2B C1B 14(2) . . . . ?
C32A O1 C35A C34A 15.9(12) . . . . ?
C32A C33A C34A C35A -18.1(14) . . . . ?
C33A C34A C35A O1 1.8(14) . . . . ?
C35A O1 C32A C33A -27.6(10) . . . . ?
C36A O2 C39A C38A -3.2(15) . . . . ?
C36A C37A C38A C39A 24.4(14) . . . . ?
C37A C38A C39A O2 -13.5(15) . . . . ?
C39A O2 C36A C37A 18.8(13) . . . . ?

_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_complex8
_database_code_depnum_ccdc_archive 'CCDC 2067418'
loop_
_audit_author_name
_audit_author_address
'Liping Guo'
;Bengbu University
China
;
_audit_update_record             
;
2021-12-15 deposited with the CCDC.	2021-12-20 downloaded from the CCDC.
;
_audit_creation_date             2021-12-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '1(C39 H56 N3 Si2 Yb)'
_chemical_formula_sum            'C39 H56 N3 Si2 Yb'
_chemical_formula_weight         796.08
_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'
Si Si 0.0817 0.0704 '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      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                   11.4008(10)
_cell_length_b                   18.4999(16)
_cell_length_c                   20.1152(18)
_cell_angle_alpha                93.4610(10)
_cell_angle_beta                 98.1800(10)
_cell_angle_gamma                97.8690(10)
_cell_volume                     4146.0(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9740
_cell_measurement_temperature    300.00
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      2.27
_shelx_estimated_absorpt_T_max   0.639
_shelx_estimated_absorpt_T_min   0.592
_exptl_absorpt_coefficient_mu    2.341
_exptl_absorpt_correction_T_max  0.6392
_exptl_absorpt_correction_T_min  0.5922
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.'
_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    1.275
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1636
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0258
_diffrn_reflns_av_unetI/netI     0.0286
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            47293
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.512
_diffrn_reflns_theta_min         1.026
_diffrn_ambient_temperature      300.00
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_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                15000
_reflns_number_total             18538
_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 v7.34A (Bruker, 200?)'
_computing_data_collection       'Bruker D8 Venture diffractrometer'
_computing_data_reduction        'SAINT v7.34A (Bruker, 200?)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.143
_refine_diff_density_min         -1.321
_refine_diff_density_rms         0.069
_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     896
_refine_ls_number_reflns         18538
_refine_ls_number_restraints     192
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_gt           0.0278
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0274P)²+3.3092P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0655
_refine_ls_wR_factor_ref         0.0721
_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
 Si2-C37 \\sim Si2-C38 \\sim Si2-C39 \\sim Si2-C37' \\sim Si2-C38' \\sim
Si2-C39'
 with sigma of 0.02
 Si4-C76 \\sim Si4-C77 \\sim Si4-C78 \\sim Si4-C76' \\sim Si4-C77' \\sim
Si4-C78'
 with sigma of 0.02
 C37-C38 \\sim C38-C39 \\sim C39-C37 \\sim C37'-C38' \\sim C38'-C39' \\sim
C39'-C37'
 with sigma of 0.02
 C76-C77 \\sim C77-C78 \\sim C78-C76 \\sim C76'-C77' \\sim C77'-C78' \\sim
C78'-C76'
 with sigma of 0.02
3. Rigid bond restraints
 Si2, C37, C38, C39, C37', C38', C39'
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 Si4, C76, C77, C78, C76', C77', C78'
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
4. Uiso/Uaniso restraints and constraints
Si2 \\sim C37 \\sim C38 \\sim C39 \\sim C37' \\sim C38' \\sim C39': within 2A
with sigma of 0.001 and sigma for terminal atoms of 0.002 within 2A
Si4 \\sim C76 \\sim C77 \\sim C78 \\sim C76' \\sim C77' \\sim C78': within 2A
with sigma of 0.001 and sigma for terminal atoms of 0.002 within 2A
5. Others
 Sof(C37')=Sof(H37D)=Sof(H37E)=Sof(H37F)=Sof(C38')=Sof(H38D)=Sof(H38E)=
 Sof(H38F)=Sof(C39')=Sof(H39D)=Sof(H39E)=Sof(H39F)=Sof(C76')=Sof(H76D)=
 Sof(H76E)=Sof(H76F)=Sof(C77')=Sof(H77D)=Sof(H77E)=Sof(H77F)=Sof(C78')=
 Sof(H78D)=Sof(H78E)=Sof(H78F)=1-FVAR(1)
 Sof(C37)=Sof(H37A)=Sof(H37B)=Sof(H37C)=Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(H38C)=
 Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(H39C)=Sof(C76)=Sof(H76A)=Sof(H76B)=Sof(H76C)=
 Sof(C77)=Sof(H77A)=Sof(H77B)=Sof(H77C)=Sof(C78)=Sof(H78A)=Sof(H78B)=Sof(H78C)=
 FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C26(H26), C29(H29), C65(H65), C68(H68)
6.b Secondary CH2 refined with riding coordinates:
 C32(H32A,H32B), C36(H36A,H36B), C71(H71A,H71B), C75(H75A,H75B)
6.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C8(H8), C9(H9), C10(H10), C11(H11), C15(H15), C16(H16),
 C17(H17), C18(H18), C19(H19), C22(H22), C23(H23), C24(H24), C41(H41), C42(H42),
  C47(H47), C48(H48), C49(H49), C50(H50), C54(H54), C55(H55), C56(H56),
 C57(H57), C58(H58), C61(H61), C62(H62), C63(H63)
6.d Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C),
 C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C33(H33A,H33B,H33C), C34(H34A,H34B,
 H34C), C35(H35A,H35B,H35C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C39(H39A,
 H39B,H39C), C37'(H37D,H37E,H37F), C38'(H38D,H38E,H38F), C39'(H39D,H39E,H39F),
 C44(H44A,H44B,H44C), C45(H45A,H45B,H45C), C66(H66A,H66B,H66C), C67(H67A,H67B,
 H67C), C69(H69A,H69B,H69C), C70(H70A,H70B,H70C), C72(H72A,H72B,H72C), C73(H73A,
 H73B,H73C), C74(H74A,H74B,H74C), C76(H76A,H76B,H76C), C77(H77A,H77B,H77C),
 C78(H78A,H78B,H78C), C76'(H76D,H76E,H76F), C77'(H77D,H77E,H77F), C78'(H78D,
 H78E,H78F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1624(3) 0.42778(16) 0.29361(16) 0.0539(7) Uani 1 1 d . . . . .
C2 C 0.1570(4) 0.46976(17) 0.23982(17) 0.0628(9) Uani 1 1 d . . . . .
H2 H 0.220750 0.500862 0.228123 0.075 Uiso 1 1 calc R U . . .
C3 C 0.0393(4) 0.45802(18) 0.20529(17) 0.0645(9) Uani 1 1 d . . . . .
H3 H 0.011584 0.480121 0.166979 0.077 Uiso 1 1 calc R U . . .
C4 C -0.0280(3) 0.40827(17) 0.23779(17) 0.0577(8) Uani 1 1 d . . . . .
C5 C 0.2611(4) 0.4222(2) 0.34850(18) 0.0726(10) Uani 1 1 d . . . . .
H5A H 0.247658 0.447657 0.389123 0.109 Uiso 1 1 calc R U . . .
H5B H 0.335750 0.443767 0.336289 0.109 Uiso 1 1 calc R U . . .
H5C H 0.264021 0.371633 0.355726 0.109 Uiso 1 1 calc R U . . .
C6 C -0.1569(4) 0.3769(2) 0.2239(2) 0.0821(12) Uani 1 1 d . . . . .
H6A H -0.193364 0.394177 0.183025 0.123 Uiso 1 1 calc R U . . .
H6B H -0.195924 0.391907 0.260592 0.123 Uiso 1 1 calc R U . . .
H6C H -0.164747 0.324481 0.219144 0.123 Uiso 1 1 calc R U . . .
C7 C 0.0214(3) 0.33004(16) 0.33227(15) 0.0528(7) Uani 1 1 d . . . . .
C8 C 0.0087(4) 0.3426(2) 0.39901(18) 0.0763(11) Uani 1 1 d . . . . .
H8 H 0.011498 0.390098 0.417728 0.092 Uiso 1 1 calc R U . . .
C9 C -0.0081(5) 0.2844(2) 0.43758(19) 0.0890(14) Uani 1 1 d . . . . .
H9 H -0.018066 0.292108 0.482424 0.107 Uiso 1 1 calc R U . . .
C10 C -0.0101(4) 0.2151(2) 0.40960(19) 0.0784(12) Uani 1 1 d . . . . .
H10 H -0.020270 0.175972 0.436173 0.094 Uiso 1 1 calc R U . . .
C11 C 0.0025(3) 0.20147(18) 0.34289(16) 0.0580(8) Uani 1 1 d . . . . .
H11 H 0.001321 0.153642 0.325367 0.070 Uiso 1 1 calc R U . . .
C12 C 0.0172(3) 0.25922(15) 0.30156(14) 0.0454(6) Uani 1 1 d . . . . .
C13 C 0.0029(2) 0.20089(14) 0.18627(13) 0.0395(6) Uani 1 1 d . . . . .
C14 C -0.0733(3) 0.13084(15) 0.19474(14) 0.0453(6) Uani 1 1 d . . . . .
C15 C -0.1829(3) 0.13117(19) 0.21660(19) 0.0618(8) Uani 1 1 d . . . . .
H15 H -0.209192 0.175514 0.226184 0.074 Uiso 1 1 calc R U . . .
C16 C -0.2539(4) 0.0661(2) 0.2244(2) 0.0809(12) Uani 1 1 d . . . . .
H16 H -0.328119 0.066578 0.238332 0.097 Uiso 1 1 calc R U . . .
C17 C -0.2135(4) 0.0007(2) 0.2112(2) 0.0879(13) Uani 1 1 d . . . . .
H17 H -0.260642 -0.043088 0.216592 0.105 Uiso 1 1 calc R U . . .
C18 C -0.1049(5) -0.0006(2) 0.1904(2) 0.0830(12) Uani 1 1 d . . . . .
H18 H -0.077972 -0.045023 0.182332 0.100 Uiso 1 1 calc R U . . .
C19 C -0.0347(3) 0.06441(17) 0.18120(17) 0.0608(8) Uani 1 1 d . . . . .
H19 H 0.038301 0.063366 0.165918 0.073 Uiso 1 1 calc R U . . .
C20 C 0.0052(3) 0.17391(15) 0.06668(14) 0.0451(6) Uani 1 1 d . . . . .
C21 C -0.1131(3) 0.16944(19) 0.03370(15) 0.0552(8) Uani 1 1 d . . . . .
C22 C -0.1421(4) 0.1319(2) -0.03000(19) 0.0766(11) Uani 1 1 d . . . . .
H22 H -0.219950 0.128261 -0.052715 0.092 Uiso 1 1 calc R U . . .
C23 C -0.0593(4) 0.1002(3) -0.0600(2) 0.0865(13) Uani 1 1 d . . . . .
H23 H -0.081395 0.074886 -0.102298 0.104 Uiso 1 1 calc R U . . .
C24 C 0.0555(4) 0.1057(2) -0.02797(18) 0.0737(11) Uani 1 1 d . . . . .
H24 H 0.111010 0.083810 -0.048810 0.088 Uiso 1 1 calc R U . . .
C25 C 0.0916(3) 0.14328(17) 0.03524(15) 0.0511(7) Uani 1 1 d . . . . .
C26 C -0.2074(3) 0.2068(2) 0.06186(18) 0.0705(10) Uani 1 1 d . . . . .
H26 H -0.178071 0.221297 0.109650 0.085 Uiso 1 1 calc R U . . .
C27 C -0.3264(4) 0.1546(4) 0.0573(3) 0.121(2) Uani 1 1 d . . . . .
H27A H -0.356692 0.138964 0.010939 0.181 Uiso 1 1 calc R U . . .
H27B H -0.383569 0.179547 0.076546 0.181 Uiso 1 1 calc R U . . .
H27C H -0.312861 0.112637 0.081642 0.181 Uiso 1 1 calc R U . . .
C28 C -0.2259(5) 0.2758(3) 0.0271(3) 0.1104(18) Uani 1 1 d . . . . .
H28A H -0.150881 0.307687 0.031342 0.166 Uiso 1 1 calc R U . . .
H28B H -0.282119 0.300366 0.047804 0.166 Uiso 1 1 calc R U . . .
H28C H -0.256518 0.263144 -0.019692 0.166 Uiso 1 1 calc R U . . .
C29 C 0.2218(3) 0.15169(18) 0.06653(17) 0.0562(8) Uani 1 1 d . . . . .
H29 H 0.229553 0.176301 0.111804 0.067 Uiso 1 1 calc R U . . .
C30 C 0.2675(5) 0.0796(3) 0.0733(3) 0.1160(19) Uani 1 1 d . . . . .
H30A H 0.270948 0.057405 0.029374 0.174 Uiso 1 1 calc R U . . .
H30B H 0.214505 0.047823 0.095535 0.174 Uiso 1 1 calc R U . . .
H30C H 0.346177 0.087532 0.099335 0.174 Uiso 1 1 calc R U . . .
C31 C 0.2991(4) 0.1990(3) 0.0264(2) 0.0921(14) Uani 1 1 d . . . . .
H31A H 0.380747 0.205891 0.048342 0.138 Uiso 1 1 calc R U . . .
H31B H 0.271770 0.245710 0.023282 0.138 Uiso 1 1 calc R U . . .
H31C H 0.294024 0.175611 -0.018060 0.138 Uiso 1 1 calc R U . . .
C32 C 0.3457(3) 0.3277(2) 0.19930(17) 0.0616(8) Uani 1 1 d . . . . .
H32A H 0.374131 0.320671 0.156484 0.074 Uiso 1 1 calc R U . . .
H32B H 0.381009 0.376829 0.217488 0.074 Uiso 1 1 calc R U . . .
C33 C 0.5303(4) 0.3204(3) 0.3263(2) 0.0957(15) Uani 1 1 d . . . . .
H33A H 0.586280 0.355330 0.309130 0.144 Uiso 1 1 calc R U . . .
H33B H 0.572896 0.287105 0.351520 0.144 Uiso 1 1 calc R U . . .
H33C H 0.486033 0.345520 0.355082 0.144 Uiso 1 1 calc R U . . .
C34 C 0.5180(5) 0.2127(4) 0.2083(3) 0.132(2) Uani 1 1 d . . . . .
H34A H 0.467294 0.179621 0.174123 0.197 Uiso 1 1 calc R U . . .
H34B H 0.561878 0.185331 0.239623 0.197 Uiso 1 1 calc R U . . .
H34C H 0.573047 0.244979 0.187826 0.197 Uiso 1 1 calc R U . . .
C35 C 0.3176(4) 0.2011(2) 0.2908(3) 0.0931(14) Uani 1 1 d . . . . .
H35A H 0.271119 0.227307 0.317361 0.140 Uiso 1 1 calc R U . . .
H35B H 0.361978 0.170819 0.318734 0.140 Uiso 1 1 calc R U . . .
H35C H 0.265175 0.171028 0.255070 0.140 Uiso 1 1 calc R U . . .
C36 C 0.1221(3) 0.37736(19) 0.06196(16) 0.0614(8) Uani 1 1 d . . . . .
H36A H 0.114797 0.334122 0.031027 0.074 Uiso 1 1 calc R U . . .
H36B H 0.044459 0.393909 0.055637 0.074 Uiso 1 1 calc R U . . .
C37 C 0.2021(10) 0.5410(4) 0.0648(4) 0.0833(8) Uani 0.471(5) 1 d D U P A 1
H37A H 0.119773 0.547622 0.053438 0.125 Uiso 0.471(5) 1 calc R U P A 1
H37B H 0.252201 0.577973 0.046113 0.125 Uiso 0.471(5) 1 calc R U P A 1
H37C H 0.223611 0.544931 0.112964 0.125 Uiso 0.471(5) 1 calc R U P A 1
C38 C 0.2072(9) 0.4490(5) -0.0633(3) 0.0833(8) Uani 0.471(5) 1 d D U P A 1
H38A H 0.242989 0.409805 -0.081715 0.125 Uiso 0.471(5) 1 calc R U P A 1
H38B H 0.246616 0.494961 -0.074414 0.125 Uiso 0.471(5) 1 calc R U P A 1
H38C H 0.123769 0.443173 -0.081825 0.125 Uiso 0.471(5) 1 calc R U P A 1
C39 C 0.3879(7) 0.4404(5) 0.0563(5) 0.0837(8) Uani 0.471(5) 1 d D U P A 1
H39A H 0.410047 0.455599 0.103449 0.126 Uiso 0.471(5) 1 calc R U P A 1
H39B H 0.435873 0.471459 0.030821 0.126 Uiso 0.471(5) 1 calc R U P A 1
H39C H 0.400996 0.390643 0.048306 0.126 Uiso 0.471(5) 1 calc R U P A 1
C37' C 0.2673(9) 0.5313(4) 0.0864(4) 0.0840(9) Uani 0.529(5) 1 d D U P A 2
H37D H 0.198448 0.544357 0.104043 0.126 Uiso 0.529(5) 1 calc R U P A 2
H37E H 0.299789 0.570389 0.061984 0.126 Uiso 0.529(5) 1 calc R U P A 2
H37F H 0.326762 0.523019 0.122848 0.126 Uiso 0.529(5) 1 calc R U P A 2
C38' C 0.1527(8) 0.4778(5) -0.0537(3) 0.0828(9) Uani 0.529(5) 1 d D U P A 2
H38D H 0.127769 0.436022 -0.085788 0.124 Uiso 0.529(5) 1 calc R U P A 2
H38E H 0.210358 0.511960 -0.070614 0.124 Uiso 0.529(5) 1 calc R U P A 2
H38F H 0.084481 0.500901 -0.046810 0.124 Uiso 0.529(5) 1 calc R U P A 2
C39' C 0.3601(7) 0.4100(4) 0.0141(4) 0.0837(8) Uani 0.529(5) 1 d D U P A 2
H39D H 0.397431 0.393560 0.055157 0.125 Uiso 0.529(5) 1 calc R U P A 2
H39E H 0.414609 0.447544 -0.001004 0.125 Uiso 0.529(5) 1 calc R U P A 2
H39F H 0.339406 0.369653 -0.019719 0.125 Uiso 0.529(5) 1 calc R U P A 2
C40 C 0.5135(4) 0.6796(2) 0.49885(17) 0.0704(10) Uani 1 1 d . . . . .
C41 C 0.5980(4) 0.7399(3) 0.52086(18) 0.0827(12) Uani 1 1 d . . . . .
H41 H 0.679657 0.739708 0.533335 0.099 Uiso 1 1 calc R U . . .
C42 C 0.5397(5) 0.8015(3) 0.52121(19) 0.0847(13) Uani 1 1 d . . . . .
H42 H 0.576268 0.849367 0.534194 0.102 Uiso 1 1 calc R U . . .
C43 C 0.4198(4) 0.7802(2) 0.49932(19) 0.0741(11) Uani 1 1 d . . . . .
C44 C 0.5223(5) 0.6003(2) 0.4923(2) 0.0906(14) Uani 1 1 d . . . . .
H44A H 0.487287 0.576646 0.527449 0.136 Uiso 1 1 calc R U . . .
H44B H 0.605038 0.593770 0.495840 0.136 Uiso 1 1 calc R U . . .
H44C H 0.480352 0.579080 0.449236 0.136 Uiso 1 1 calc R U . . .
C45 C 0.3171(5) 0.8225(2) 0.4915(3) 0.0993(16) Uani 1 1 d . . . . .
H45A H 0.267244 0.810463 0.525067 0.149 Uiso 1 1 calc R U . . .
H45B H 0.271094 0.810206 0.447460 0.149 Uiso 1 1 calc R U . . .
H45C H 0.346789 0.873917 0.496865 0.149 Uiso 1 1 calc R U . . .
C46 C 0.2966(3) 0.66182(17) 0.45163(17) 0.0598(8) Uani 1 1 d . . . . .
C47 C 0.2266(4) 0.6149(2) 0.4863(2) 0.0789(12) Uani 1 1 d . . . . .
H47 H 0.247712 0.612283 0.532425 0.095 Uiso 1 1 calc R U . . .
C48 C 0.1259(4) 0.5723(2) 0.4518(2) 0.0887(14) Uani 1 1 d . . . . .
H48 H 0.077571 0.541060 0.474661 0.106 Uiso 1 1 calc R U . . .
C49 C 0.0964(4) 0.5757(2) 0.3836(2) 0.0787(12) Uani 1 1 d . . . . .
H49 H 0.028277 0.546340 0.360596 0.094 Uiso 1 1 calc R U . . .
C50 C 0.1664(3) 0.62242(18) 0.34835(19) 0.0613(8) Uani 1 1 d . . . . .
H50 H 0.145553 0.623543 0.302057 0.074 Uiso 1 1 calc R U . . .
C51 C 0.2680(3) 0.66751(16) 0.38226(16) 0.0513(7) Uani 1 1 d . . . . .
C52 C 0.3319(2) 0.75075(15) 0.29843(14) 0.0409(6) Uani 1 1 d . . . . .
C53 C 0.2139(3) 0.74681(17) 0.25433(16) 0.0485(7) Uani 1 1 d . . . . .
C54 C 0.1158(3) 0.7670(2) 0.2803(2) 0.0682(10) Uani 1 1 d . . . . .
H54 H 0.122934 0.783262 0.325575 0.082 Uiso 1 1 calc R U . . .
C55 C 0.0072(3) 0.7627(3) 0.2386(3) 0.0910(14) Uani 1 1 d . . . . .
H55 H -0.058613 0.776650 0.255789 0.109 Uiso 1 1 calc R U . . .
C56 C -0.0038(4) 0.7382(3) 0.1726(3) 0.0984(16) Uani 1 1 d . . . . .
H56 H -0.076850 0.736142 0.144719 0.118 Uiso 1 1 calc R U . . .
C57 C 0.0916(4) 0.7165(3) 0.1469(2) 0.0955(15) Uani 1 1 d . . . . .
H57 H 0.082894 0.698336 0.102087 0.115 Uiso 1 1 calc R U . . .
C58 C 0.2010(3) 0.7217(2) 0.18781(18) 0.0700(10) Uani 1 1 d . . . . .
H58 H 0.266489 0.708143 0.170049 0.084 Uiso 1 1 calc R U . . .
C59 C 0.4349(2) 0.83986(15) 0.23501(14) 0.0416(6) Uani 1 1 d . . . . .
C60 C 0.3903(3) 0.90678(17) 0.24064(17) 0.0551(8) Uani 1 1 d . . . . .
C61 C 0.4036(4) 0.9539(2) 0.1896(2) 0.0698(10) Uani 1 1 d . . . . .
H61 H 0.374420 0.998359 0.192470 0.084 Uiso 1 1 calc R U . . .
C62 C 0.4580(3) 0.9370(2) 0.1358(2) 0.0710(10) Uani 1 1 d . . . . .
H62 H 0.463870 0.969010 0.102092 0.085 Uiso 1 1 calc R U . . .
C63 C 0.5038(3) 0.8725(2) 0.13171(17) 0.0610(8) Uani 1 1 d . . . . .
H63 H 0.542242 0.861402 0.095398 0.073 Uiso 1 1 calc R U . . .
C64 C 0.4939(2) 0.82306(16) 0.18102(14) 0.0458(6) Uani 1 1 d . . . . .
C65 C 0.3336(4) 0.9323(2) 0.2997(2) 0.0744(11) Uani 1 1 d . . . . .
H65 H 0.325517 0.892032 0.328993 0.089 Uiso 1 1 calc R U . . .
C66 C 0.4146(5) 0.9985(3) 0.3411(3) 0.1089(18) Uani 1 1 d . . . . .
H66A H 0.417701 1.040053 0.314784 0.163 Uiso 1 1 calc R U . . .
H66B H 0.493950 0.986620 0.352893 0.163 Uiso 1 1 calc R U . . .
H66C H 0.382405 1.009743 0.381457 0.163 Uiso 1 1 calc R U . . .
C67 C 0.2086(4) 0.9520(3) 0.2776(3) 0.1030(16) Uani 1 1 d . . . . .
H67A H 0.215543 0.996292 0.254898 0.154 Uiso 1 1 calc R U . . .
H67B H 0.170209 0.959205 0.316435 0.154 Uiso 1 1 calc R U . . .
H67C H 0.161733 0.913052 0.247497 0.154 Uiso 1 1 calc R U . . .
C68 C 0.5527(3) 0.75488(18) 0.17620(16) 0.0546(8) Uani 1 1 d . . . . .
H68 H 0.533948 0.725891 0.213546 0.065 Uiso 1 1 calc R U . . .
C69 C 0.5072(4) 0.7070(2) 0.1106(2) 0.0822(12) Uani 1 1 d . . . . .
H69A H 0.422557 0.691638 0.107340 0.123 Uiso 1 1 calc R U . . .
H69B H 0.547634 0.664799 0.110119 0.123 Uiso 1 1 calc R U . . .
H69C H 0.522914 0.734572 0.073050 0.123 Uiso 1 1 calc R U . . .
C70 C 0.6883(3) 0.7753(3) 0.1844(2) 0.0823(12) Uani 1 1 d . . . . .
H70A H 0.709154 0.803477 0.148115 0.124 Uiso 1 1 calc R U . . .
H70B H 0.724912 0.731607 0.183747 0.124 Uiso 1 1 calc R U . . .
H70C H 0.716397 0.803856 0.226551 0.124 Uiso 1 1 calc R U . . .
C71 C 0.6869(3) 0.68868(19) 0.35664(19) 0.0642(9) Uani 1 1 d . . . . .
H71A H 0.732865 0.717430 0.327809 0.077 Uiso 1 1 calc R U . . .
H71B H 0.741350 0.688003 0.398230 0.077 Uiso 1 1 calc R U . . .
C72 C 0.7209(5) 0.5292(3) 0.3800(3) 0.1171(19) Uani 1 1 d . . . . .
H72A H 0.788128 0.553425 0.411379 0.176 Uiso 1 1 calc R U . . .
H72B H 0.743957 0.487999 0.356324 0.176 Uiso 1 1 calc R U . . .
H72C H 0.656509 0.512537 0.403870 0.176 Uiso 1 1 calc R U . . .
C73 C 0.7601(7) 0.5853(3) 0.2480(3) 0.140(3) Uani 1 1 d . . . . .
H73A H 0.727429 0.609550 0.210272 0.210 Uiso 1 1 calc R U . . .
H73B H 0.757456 0.534332 0.234580 0.210 Uiso 1 1 calc R U . . .
H73C H 0.841676 0.607049 0.263132 0.210 Uiso 1 1 calc R U . . .
C74 C 0.5077(5) 0.5621(3) 0.2820(3) 0.127(2) Uani 1 1 d . . . . .
H74A H 0.459665 0.563226 0.317440 0.190 Uiso 1 1 calc R U . . .
H74B H 0.499595 0.512896 0.261899 0.190 Uiso 1 1 calc R U . . .
H74C H 0.481271 0.593467 0.248368 0.190 Uiso 1 1 calc R U . . .
C75 C 0.6560(4) 0.88155(19) 0.3896(2) 0.0746(11) Uani 1 1 d . . . . .
H75A H 0.656349 0.890432 0.342572 0.090 Uiso 1 1 calc R U . . .
H75B H 0.602260 0.912714 0.405567 0.090 Uiso 1 1 calc R U . . .
C76 C 0.9198(8) 0.8836(5) 0.3976(5) 0.0765(8) Uani 0.471(5) 1 d D U P A 1
H76A H 0.996246 0.904075 0.422879 0.115 Uiso 0.471(5) 1 calc R U P A 1
H76B H 0.918245 0.893642 0.351274 0.115 Uiso 0.471(5) 1 calc R U P A 1
H76C H 0.906823 0.831644 0.400770 0.115 Uiso 0.471(5) 1 calc R U P A 1
C77 C 0.8166(9) 0.9114(5) 0.5266(4) 0.0761(8) Uani 0.471(5) 1 d D U P A 1
H77A H 0.890158 0.938928 0.549618 0.114 Uiso 0.471(5) 1 calc R U P A 1
H77B H 0.815613 0.860523 0.533712 0.114 Uiso 0.471(5) 1 calc R U P A 1
H77C H 0.750171 0.928702 0.543696 0.114 Uiso 0.471(5) 1 calc R U P A 1
C78 C 0.8269(8) 1.0259(4) 0.4264(5) 0.0776(8) Uani 0.471(5) 1 d D U P A 1
H78A H 0.825045 1.049644 0.469962 0.116 Uiso 0.471(5) 1 calc R U P A 1
H78B H 0.764254 1.039039 0.394372 0.116 Uiso 0.471(5) 1 calc R U P A 1
H78C H 0.903059 1.040986 0.412584 0.116 Uiso 0.471(5) 1 calc R U P A 1
C76' C 0.9243(7) 0.8635(4) 0.4192(4) 0.0759(8) Uani 0.529(5) 1 d D U P A 2
H76D H 1.002059 0.890828 0.435078 0.114 Uiso 0.529(5) 1 calc R U P A 2
H76E H 0.918585 0.848265 0.372196 0.114 Uiso 0.529(5) 1 calc R U P A 2
H76F H 0.912434 0.821204 0.444157 0.114 Uiso 0.529(5) 1 calc R U P A 2
C77' C 0.8075(8) 0.9445(4) 0.5223(3) 0.0764(8) Uani 0.529(5) 1 d D U P A 2
H77D H 0.883066 0.972892 0.541177 0.115 Uiso 0.529(5) 1 calc R U P A 2
H77E H 0.797357 0.899573 0.543780 0.115 Uiso 0.529(5) 1 calc R U P A 2
H77F H 0.743885 0.971735 0.529328 0.115 Uiso 0.529(5) 1 calc R U P A 2
C78' C 0.8557(8) 1.0143(4) 0.3953(4) 0.0790(8) Uani 0.529(5) 1 d D U P A 2
H78D H 0.787145 1.037045 0.379789 0.119 Uiso 0.529(5) 1 calc R U P A 2
H78E H 0.897843 1.004999 0.358415 0.119 Uiso 0.529(5) 1 calc R U P A 2
H78F H 0.907834 1.046230 0.429863 0.119 Uiso 0.529(5) 1 calc R U P A 2
N1 N 0.0480(3) 0.39049(13) 0.29242(13) 0.0523(6) Uani 1 1 d . . . . .
N2 N 0.0357(2) 0.25639(12) 0.23444(11) 0.0430(5) Uani 1 1 d . . . . .
N3 N 0.0443(2) 0.21659(12) 0.12986(11) 0.0416(5) Uani 1 1 d . . . . .
N4 N 0.4043(3) 0.70488(16) 0.48632(13) 0.0644(8) Uani 1 1 d . . . . .
N5 N 0.3499(2) 0.71585(14) 0.35503(12) 0.0484(6) Uani 1 1 d . . . . .
N6 N 0.43097(19) 0.79069(12) 0.28712(11) 0.0414(5) Uani 1 1 d . . . . .
Si1 Si 0.42382(9) 0.26774(6) 0.25405(5) 0.0642(2) Uani 1 1 d . . . . .
Si2 Si 0.22306(12) 0.44727(6) 0.02935(6) 0.0780(3) Uani 1 1 d D U . . .
Si3 Si 0.67025(12) 0.59494(6) 0.31782(6) 0.0759(3) Uani 1 1 d . . . . .
Si4 Si 0.80412(10) 0.92375(6) 0.43120(6) 0.0733(3) Uani 1 1 d D U . . .
Yb1 Yb 0.14340(2) 0.33492(2) 0.17007(2) 0.04286(4) Uani 1 1 d . . . . .
Yb2 Yb 0.55209(2) 0.76385(2) 0.38600(2) 0.04553(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.369(4) . ?
C1 C5 1.479(5) . ?
C1 N1 1.386(4) . ?
C1 Yb1 2.899(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.403(5) . ?
C2 Yb1 2.761(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.373(5) . ?
C3 Yb1 2.807(3) . ?
C4 C6 1.485(5) . ?
C4 N1 1.384(4) . ?
C4 Yb1 2.962(3) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 C8 1.380(4) . ?
C7 C12 1.406(4) . ?
C7 N1 1.439(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.373(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.364(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.382(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.399(4) . ?
C12 N2 1.395(3) . ?
C13 C14 1.491(4) . ?
C13 N2 1.343(3) . ?
C13 N3 1.323(3) . ?
C14 C15 1.383(4) . ?
C14 C19 1.385(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.386(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.376(6) . ?
C17 H17 0.9300 . ?
C17 C18 1.364(6) . ?
C18 H18 0.9300 . ?
C18 C19 1.387(5) . ?
C19 H19 0.9300 . ?
C20 C21 1.405(4) . ?
C20 C25 1.406(4) . ?
C20 N3 1.435(3) . ?
C21 C22 1.394(5) . ?
C21 C26 1.511(5) . ?
C22 H22 0.9300 . ?
C22 C23 1.368(6) . ?
C23 H23 0.9300 . ?
C23 C24 1.362(6) . ?
C24 H24 0.9300 . ?
C24 C25 1.391(4) . ?
C25 C29 1.511(5) . ?
C26 H26 0.9800 . ?
C26 C27 1.542(6) . ?
C26 C28 1.518(6) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29 0.9800 . ?
C29 C30 1.504(5) . ?
C29 C31 1.508(5) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 Si1 1.837(4) . ?
C32 Yb1 2.322(3) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C33 Si1 1.880(4) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C34 Si1 1.871(5) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C35 Si1 1.867(5) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 Si2 1.827(4) . ?
C36 Yb1 2.348(3) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C37 Si2 1.894(7) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C38 Si2 1.849(7) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C39 Si2 1.905(8) . ?
C37' H37D 0.9600 . ?
C37' H37E 0.9600 . ?
C37' H37F 0.9600 . ?
C37' Si2 1.842(7) . ?
C38' H38D 0.9600 . ?
C38' H38E 0.9600 . ?
C38' H38F 0.9600 . ?
C38' Si2 1.901(6) . ?
C39' H39D 0.9600 . ?
C39' H39E 0.9600 . ?
C39' H39F 0.9600 . ?
C39' Si2 1.848(7) . ?
C40 C41 1.376(6) . ?
C40 C44 1.484(6) . ?
C40 N4 1.385(5) . ?
C40 Yb2 2.881(3) . ?
C41 H41 0.9300 . ?
C41 C42 1.396(6) . ?
C41 Yb2 2.763(4) . ?
C42 H42 0.9300 . ?
C42 C43 1.370(6) . ?
C42 Yb2 2.795(4) . ?
C43 C45 1.490(6) . ?
C43 N4 1.384(5) . ?
C43 Yb2 2.929(4) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 C47 1.386(5) . ?
C46 C51 1.401(5) . ?
C46 N4 1.432(5) . ?
C47 H47 0.9300 . ?
C47 C48 1.371(6) . ?
C48 H48 0.9300 . ?
C48 C49 1.373(6) . ?
C49 H49 0.9300 . ?
C49 C50 1.391(5) . ?
C50 H50 0.9300 . ?
C50 C51 1.394(5) . ?
C51 N5 1.396(4) . ?
C52 C53 1.493(4) . ?
C52 N5 1.347(4) . ?
C52 N6 1.318(3) . ?
C53 C54 1.386(4) . ?
C53 C58 1.370(5) . ?
C54 H54 0.9300 . ?
C54 C55 1.383(5) . ?
C55 H55 0.9300 . ?
C55 C56 1.360(6) . ?
C56 H56 0.9300 . ?
C56 C57 1.365(6) . ?
C57 H57 0.9300 . ?
C57 C58 1.381(5) . ?
C58 H58 0.9300 . ?
C59 C60 1.406(4) . ?
C59 C64 1.398(4) . ?
C59 N6 1.430(3) . ?
C60 C61 1.398(5) . ?
C60 C65 1.510(5) . ?
C61 H61 0.9300 . ?
C61 C62 1.362(5) . ?
C62 H62 0.9300 . ?
C62 C63 1.370(5) . ?
C63 H63 0.9300 . ?
C63 C64 1.395(4) . ?
C64 C68 1.511(4) . ?
C65 H65 0.9800 . ?
C65 C66 1.548(6) . ?
C65 C67 1.531(6) . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?
C68 H68 0.9800 . ?
C68 C69 1.527(5) . ?
C68 C70 1.524(5) . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9600 . ?
C71 H71A 0.9700 . ?
C71 H71B 0.9700 . ?
C71 Si3 1.832(4) . ?
C71 Yb2 2.322(4) . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
C72 Si3 1.884(5) . ?
C73 H73A 0.9600 . ?
C73 H73B 0.9600 . ?
C73 H73C 0.9600 . ?
C73 Si3 1.867(5) . ?
C74 H74A 0.9600 . ?
C74 H74B 0.9600 . ?
C74 H74C 0.9600 . ?
C74 Si3 1.893(5) . ?
C75 H75A 0.9700 . ?
C75 H75B 0.9700 . ?
C75 Si4 1.822(4) . ?
C75 Yb2 2.324(3) . ?
C76 H76A 0.9600 . ?
C76 H76B 0.9600 . ?
C76 H76C 0.9600 . ?
C76 Si4 1.791(8) . ?
C77 H77A 0.9600 . ?
C77 H77B 0.9600 . ?
C77 H77C 0.9600 . ?
C77 Si4 1.933(7) . ?
C78 H78A 0.9600 . ?
C78 H78B 0.9600 . ?
C78 H78C 0.9600 . ?
C78 Si4 1.881(7) . ?
C76' H76D 0.9600 . ?
C76' H76E 0.9600 . ?
C76' H76F 0.9600 . ?
C76' Si4 1.912(7) . ?
C77' H77D 0.9600 . ?
C77' H77E 0.9600 . ?
C77' H77F 0.9600 . ?
C77' Si4 1.843(7) . ?
C78' H78D 0.9600 . ?
C78' H78E 0.9600 . ?
C78' H78F 0.9600 . ?
C78' Si4 1.915(6) . ?
N1 Yb1 3.010(2) . ?
N2 Yb1 2.342(2) . ?
N3 Yb1 2.360(2) . ?
N4 Yb2 2.972(3) . ?
N5 Yb2 2.336(2) . ?
N6 Yb2 2.374(2) . ?

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
C2 C1 C5 131.4(3) . . ?
C2 C1 N1 106.6(3) . . ?
C2 C1 Yb1 70.48(18) . . ?
C5 C1 Yb1 118.1(2) . . ?
N1 C1 C5 121.8(3) . . ?
N1 C1 Yb1 80.95(16) . . ?
C1 C2 H2 125.7 . . ?
C1 C2 C3 108.6(3) . . ?
C1 C2 Yb1 81.67(18) . . ?
C3 C2 H2 125.7 . . ?
C3 C2 Yb1 77.24(19) . . ?
Yb1 C2 H2 108.3 . . ?
C2 C3 H3 125.9 . . ?
C2 C3 Yb1 73.59(19) . . ?
C4 C3 C2 108.2(3) . . ?
C4 C3 H3 125.9 . . ?
C4 C3 Yb1 82.61(19) . . ?
Yb1 C3 H3 110.5 . . ?
C3 C4 C6 131.3(4) . . ?
C3 C4 N1 106.7(3) . . ?
C3 C4 Yb1 70.03(19) . . ?
C6 C4 Yb1 118.5(2) . . ?
N1 C4 C6 122.0(3) . . ?
N1 C4 Yb1 78.53(17) . . ?
C1 C5 H5A 109.5 . . ?
C1 C5 H5B 109.5 . . ?
C1 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 C12 122.4(3) . . ?
C8 C7 N1 120.3(3) . . ?
C12 C7 N1 117.2(3) . . ?
C7 C8 H8 120.2 . . ?
C9 C8 C7 119.5(3) . . ?
C9 C8 H8 120.2 . . ?
C8 C9 H9 120.3 . . ?
C10 C9 C8 119.5(3) . . ?
C10 C9 H9 120.3 . . ?
C9 C10 H10 119.1 . . ?
C9 C10 C11 121.9(3) . . ?
C11 C10 H10 119.1 . . ?
C10 C11 H11 119.8 . . ?
C10 C11 C12 120.4(3) . . ?
C12 C11 H11 119.8 . . ?
C11 C12 C7 116.4(3) . . ?
N2 C12 C7 115.0(3) . . ?
N2 C12 C11 128.4(3) . . ?
N2 C13 C14 124.2(2) . . ?
N3 C13 C14 124.1(2) . . ?
N3 C13 N2 111.7(2) . . ?
C15 C14 C13 120.6(3) . . ?
C15 C14 C19 119.0(3) . . ?
C19 C14 C13 120.3(3) . . ?
C14 C15 H15 119.7 . . ?
C14 C15 C16 120.7(3) . . ?
C16 C15 H15 119.7 . . ?
C15 C16 H16 120.3 . . ?
C17 C16 C15 119.4(4) . . ?
C17 C16 H16 120.3 . . ?
C16 C17 H17 119.7 . . ?
C18 C17 C16 120.7(4) . . ?
C18 C17 H17 119.7 . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C19 120.1(4) . . ?
C19 C18 H18 120.0 . . ?
C14 C19 C18 120.1(4) . . ?
C14 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C21 C20 C25 120.7(3) . . ?
C21 C20 N3 120.9(3) . . ?
C25 C20 N3 118.0(3) . . ?
C20 C21 C26 123.4(3) . . ?
C22 C21 C20 117.7(3) . . ?
C22 C21 C26 118.8(3) . . ?
C21 C22 H22 119.1 . . ?
C23 C22 C21 121.8(4) . . ?
C23 C22 H22 119.1 . . ?
C22 C23 H23 120.0 . . ?
C24 C23 C22 120.0(3) . . ?
C24 C23 H23 120.0 . . ?
C23 C24 H24 119.3 . . ?
C23 C24 C25 121.5(4) . . ?
C25 C24 H24 119.3 . . ?
C20 C25 C29 122.5(3) . . ?
C24 C25 C20 118.2(3) . . ?
C24 C25 C29 119.2(3) . . ?
C21 C26 H26 107.7 . . ?
C21 C26 C27 111.6(4) . . ?
C21 C26 C28 110.9(3) . . ?
C27 C26 H26 107.7 . . ?
C28 C26 H26 107.7 . . ?
C28 C26 C27 111.2(4) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C25 C29 H29 107.9 . . ?
C30 C29 C25 112.9(3) . . ?
C30 C29 H29 107.9 . . ?
C30 C29 C31 109.3(4) . . ?
C31 C29 C25 110.7(3) . . ?
C31 C29 H29 107.9 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
H32A C32 H32B 105.6 . . ?
Si1 C32 H32A 104.4 . . ?
Si1 C32 H32B 104.4 . . ?
Si1 C32 Yb1 131.56(18) . . ?
Yb1 C32 H32A 104.4 . . ?
Yb1 C32 H32B 104.4 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Si1 C33 H33A 109.5 . . ?
Si1 C33 H33B 109.5 . . ?
Si1 C33 H33C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Si1 C34 H34A 109.5 . . ?
Si1 C34 H34B 109.5 . . ?
Si1 C34 H34C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
Si1 C35 H35A 109.5 . . ?
Si1 C35 H35B 109.5 . . ?
Si1 C35 H35C 109.5 . . ?
H36A C36 H36B 106.0 . . ?
Si2 C36 H36A 105.4 . . ?
Si2 C36 H36B 105.4 . . ?
Si2 C36 Yb1 127.60(19) . . ?
Yb1 C36 H36A 105.4 . . ?
Yb1 C36 H36B 105.4 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
Si2 C37 H37A 109.5 . . ?
Si2 C37 H37B 109.5 . . ?
Si2 C37 H37C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
Si2 C38 H38A 109.5 . . ?
Si2 C38 H38B 109.5 . . ?
Si2 C38 H38C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
Si2 C39 H39A 109.5 . . ?
Si2 C39 H39B 109.5 . . ?
Si2 C39 H39C 109.5 . . ?
H37D C37' H37E 109.5 . . ?
H37D C37' H37F 109.5 . . ?
H37E C37' H37F 109.5 . . ?
Si2 C37' H37D 109.5 . . ?
Si2 C37' H37E 109.5 . . ?
Si2 C37' H37F 109.5 . . ?
H38D C38' H38E 109.5 . . ?
H38D C38' H38F 109.5 . . ?
H38E C38' H38F 109.5 . . ?
Si2 C38' H38D 109.5 . . ?
Si2 C38' H38E 109.5 . . ?
Si2 C38' H38F 109.5 . . ?
H39D C39' H39E 109.5 . . ?
H39D C39' H39F 109.5 . . ?
H39E C39' H39F 109.5 . . ?
Si2 C39' H39D 109.5 . . ?
Si2 C39' H39E 109.5 . . ?
Si2 C39' H39F 109.5 . . ?
C41 C40 C44 131.9(4) . . ?
C41 C40 N4 106.5(4) . . ?
C41 C40 Yb2 71.2(2) . . ?
C44 C40 Yb2 118.3(2) . . ?
N4 C40 C44 121.5(4) . . ?
N4 C40 Yb2 79.99(19) . . ?
C40 C41 H41 125.9 . . ?
C40 C41 C42 108.1(4) . . ?
C40 C41 Yb2 80.7(2) . . ?
C42 C41 H41 125.9 . . ?
C42 C41 Yb2 76.7(2) . . ?
Yb2 C41 H41 109.5 . . ?
C41 C42 H42 125.5 . . ?
C41 C42 Yb2 74.2(2) . . ?
C43 C42 C41 109.0(4) . . ?
C43 C42 H42 125.5 . . ?
C43 C42 Yb2 81.7(2) . . ?
Yb2 C42 H42 111.0 . . ?
C42 C43 C45 131.6(4) . . ?
C42 C43 N4 106.3(4) . . ?
C42 C43 Yb2 70.8(2) . . ?
C45 C43 Yb2 118.7(3) . . ?
N4 C43 C45 122.0(4) . . ?
N4 C43 Yb2 78.16(19) . . ?
C40 C44 H44A 109.5 . . ?
C40 C44 H44B 109.5 . . ?
C40 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
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 . . ?
C47 C46 C51 122.2(4) . . ?
C47 C46 N4 120.0(3) . . ?
C51 C46 N4 117.8(3) . . ?
C46 C47 H47 120.4 . . ?
C48 C47 C46 119.2(4) . . ?
C48 C47 H47 120.4 . . ?
C47 C48 H48 120.0 . . ?
C47 C48 C49 120.0(3) . . ?
C49 C48 H48 120.0 . . ?
C48 C49 H49 119.4 . . ?
C48 C49 C50 121.2(4) . . ?
C50 C49 H49 119.4 . . ?
C49 C50 H50 119.9 . . ?
C49 C50 C51 120.1(4) . . ?
C51 C50 H50 119.9 . . ?
C50 C51 C46 117.3(3) . . ?
C50 C51 N5 127.9(3) . . ?
N5 C51 C46 114.8(3) . . ?
N5 C52 C53 124.6(2) . . ?
N6 C52 C53 123.5(3) . . ?
N6 C52 N5 111.9(2) . . ?
C54 C53 C52 120.6(3) . . ?
C58 C53 C52 120.1(3) . . ?
C58 C53 C54 119.3(3) . . ?
C53 C54 H54 120.2 . . ?
C55 C54 C53 119.6(4) . . ?
C55 C54 H54 120.2 . . ?
C54 C55 H55 119.8 . . ?
C56 C55 C54 120.3(4) . . ?
C56 C55 H55 119.8 . . ?
C55 C56 H56 119.8 . . ?
C55 C56 C57 120.5(4) . . ?
C57 C56 H56 119.8 . . ?
C56 C57 H57 120.1 . . ?
C56 C57 C58 119.7(4) . . ?
C58 C57 H57 120.1 . . ?
C53 C58 C57 120.6(4) . . ?
C53 C58 H58 119.7 . . ?
C57 C58 H58 119.7 . . ?
C60 C59 N6 121.0(3) . . ?
C64 C59 C60 120.3(3) . . ?
C64 C59 N6 118.4(2) . . ?
C59 C60 C65 124.2(3) . . ?
C61 C60 C59 117.7(3) . . ?
C61 C60 C65 118.0(3) . . ?
C60 C61 H61 118.9 . . ?
C62 C61 C60 122.3(3) . . ?
C62 C61 H61 118.9 . . ?
C61 C62 H62 120.3 . . ?
C61 C62 C63 119.5(3) . . ?
C63 C62 H62 120.3 . . ?
C62 C63 H63 119.4 . . ?
C62 C63 C64 121.2(3) . . ?
C64 C63 H63 119.4 . . ?
C59 C64 C68 122.1(3) . . ?
C63 C64 C59 118.9(3) . . ?
C63 C64 C68 118.9(3) . . ?
C60 C65 H65 107.9 . . ?
C60 C65 C66 110.8(4) . . ?
C60 C65 C67 112.2(4) . . ?
C66 C65 H65 107.9 . . ?
C67 C65 H65 107.9 . . ?
C67 C65 C66 109.8(4) . . ?
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 . . ?
C64 C68 H68 107.8 . . ?
C64 C68 C69 113.0(3) . . ?
C64 C68 C70 110.2(3) . . ?
C69 C68 H68 107.8 . . ?
C70 C68 H68 107.8 . . ?
C70 C68 C69 110.1(3) . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C68 C70 H70A 109.5 . . ?
C68 C70 H70B 109.5 . . ?
C68 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
H71A C71 H71B 105.4 . . ?
Si3 C71 H71A 103.8 . . ?
Si3 C71 H71B 103.8 . . ?
Si3 C71 Yb2 133.66(19) . . ?
Yb2 C71 H71A 103.8 . . ?
Yb2 C71 H71B 103.8 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
Si3 C72 H72A 109.5 . . ?
Si3 C72 H72B 109.5 . . ?
Si3 C72 H72C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
Si3 C73 H73A 109.5 . . ?
Si3 C73 H73B 109.5 . . ?
Si3 C73 H73C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
Si3 C74 H74A 109.5 . . ?
Si3 C74 H74B 109.5 . . ?
Si3 C74 H74C 109.5 . . ?
H75A C75 H75B 105.5 . . ?
Si4 C75 H75A 104.1 . . ?
Si4 C75 H75B 104.1 . . ?
Si4 C75 Yb2 132.46(19) . . ?
Yb2 C75 H75A 104.1 . . ?
Yb2 C75 H75B 104.1 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
Si4 C76 H76A 109.5 . . ?
Si4 C76 H76B 109.5 . . ?
Si4 C76 H76C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
Si4 C77 H77A 109.5 . . ?
Si4 C77 H77B 109.5 . . ?
Si4 C77 H77C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
Si4 C78 H78A 109.5 . . ?
Si4 C78 H78B 109.5 . . ?
Si4 C78 H78C 109.5 . . ?
H76D C76' H76E 109.5 . . ?
H76D C76' H76F 109.5 . . ?
H76E C76' H76F 109.5 . . ?
Si4 C76' H76D 109.5 . . ?
Si4 C76' H76E 109.5 . . ?
Si4 C76' H76F 109.5 . . ?
H77D C77' H77E 109.5 . . ?
H77D C77' H77F 109.5 . . ?
H77E C77' H77F 109.5 . . ?
Si4 C77' H77D 109.5 . . ?
Si4 C77' H77E 109.5 . . ?
Si4 C77' H77F 109.5 . . ?
H78D C78' H78E 109.5 . . ?
H78D C78' H78F 109.5 . . ?
H78E C78' H78F 109.5 . . ?
Si4 C78' H78D 109.5 . . ?
Si4 C78' H78E 109.5 . . ?
Si4 C78' H78F 109.5 . . ?
C1 N1 C7 123.4(3) . . ?
C1 N1 Yb1 72.01(16) . . ?
C4 N1 C1 109.9(3) . . ?
C4 N1 C7 125.1(3) . . ?
C4 N1 Yb1 74.68(17) . . ?
C7 N1 Yb1 108.52(17) . . ?
C12 N2 Yb1 134.45(18) . . ?
C13 N2 C12 129.0(2) . . ?
C13 N2 Yb1 96.29(16) . . ?
C13 N3 C20 123.7(2) . . ?
C13 N3 Yb1 96.05(16) . . ?
C20 N3 Yb1 138.64(18) . . ?
C40 N4 C46 124.2(3) . . ?
C40 N4 Yb2 72.69(18) . . ?
C43 N4 C40 110.1(4) . . ?
C43 N4 C46 124.5(4) . . ?
C43 N4 Yb2 74.72(19) . . ?
C46 N4 Yb2 109.18(18) . . ?
C51 N5 Yb2 134.9(2) . . ?
C52 N5 C51 128.5(3) . . ?
C52 N5 Yb2 96.53(17) . . ?
C52 N6 C59 123.7(2) . . ?
C52 N6 Yb2 95.62(17) . . ?
C59 N6 Yb2 139.76(17) . . ?
C32 Si1 C33 112.6(2) . . ?
C32 Si1 C34 112.5(2) . . ?
C32 Si1 C35 112.19(18) . . ?
C34 Si1 C33 105.1(2) . . ?
C35 Si1 C33 107.3(2) . . ?
C35 Si1 C34 106.7(3) . . ?
C36 Si2 C37 109.3(3) . . ?
C36 Si2 C38 116.7(3) . . ?
C36 Si2 C39 113.2(3) . . ?
C36 Si2 C37' 113.4(3) . . ?
C36 Si2 C38' 112.2(3) . . ?
C36 Si2 C39' 109.6(3) . . ?
C37 Si2 C39 105.4(4) . . ?
C38 Si2 C37 107.3(4) . . ?
C38 Si2 C39 104.3(4) . . ?
C37' Si2 C38' 105.6(3) . . ?
C37' Si2 C39' 108.4(4) . . ?
C39' Si2 C38' 107.4(3) . . ?
C71 Si3 C72 112.2(2) . . ?
C71 Si3 C73 113.6(2) . . ?
C71 Si3 C74 110.0(2) . . ?
C72 Si3 C74 108.2(3) . . ?
C73 Si3 C72 105.2(3) . . ?
C73 Si3 C74 107.5(3) . . ?
C75 Si4 C77 109.0(3) . . ?
C75 Si4 C78 111.7(3) . . ?
C75 Si4 C76' 112.2(3) . . ?
C75 Si4 C77' 111.9(3) . . ?
C75 Si4 C78' 111.8(3) . . ?
C76 Si4 C75 111.3(3) . . ?
C76 Si4 C77 109.4(4) . . ?
C76 Si4 C78 110.8(4) . . ?
C78 Si4 C77 104.2(4) . . ?
C76' Si4 C78' 105.4(4) . . ?
C77' Si4 C76' 108.4(3) . . ?
C77' Si4 C78' 106.7(3) . . ?
C1 Yb1 C4 45.52(10) . . ?
C1 Yb1 N1 27.05(8) . . ?
C2 Yb1 C1 27.85(9) . . ?
C2 Yb1 C3 29.17(11) . . ?
C2 Yb1 C4 46.10(11) . . ?
C2 Yb1 N1 44.74(9) . . ?
C3 Yb1 C1 46.42(10) . . ?
C3 Yb1 C4 27.36(10) . . ?
C3 Yb1 N1 44.52(8) . . ?
C4 Yb1 N1 26.79(8) . . ?
C32 Yb1 C1 87.30(11) . . ?
C32 Yb1 C2 94.36(12) . . ?
C32 Yb1 C3 123.27(12) . . ?
C32 Yb1 C4 132.79(11) . . ?
C32 Yb1 C36 106.05(13) . . ?
C32 Yb1 N1 109.02(10) . . ?
C32 Yb1 N2 108.20(10) . . ?
C32 Yb1 N3 107.91(11) . . ?
C36 Yb1 C1 124.08(11) . . ?
C36 Yb1 C2 96.26(11) . . ?
C36 Yb1 C3 84.24(11) . . ?
C36 Yb1 C4 103.40(11) . . ?
C36 Yb1 N1 128.13(10) . . ?
C36 Yb1 N3 92.73(10) . . ?
N2 Yb1 C1 79.26(8) . . ?
N2 Yb1 C2 102.53(9) . . ?
N2 Yb1 C3 94.90(9) . . ?
N2 Yb1 C4 67.62(9) . . ?
N2 Yb1 C36 139.20(11) . . ?
N2 Yb1 N1 57.86(7) . . ?
N2 Yb1 N3 55.97(8) . . ?
N3 Yb1 C1 135.12(8) . . ?
N3 Yb1 C2 152.63(10) . . ?
N3 Yb1 C3 127.56(10) . . ?
N3 Yb1 C4 106.63(9) . . ?
N3 Yb1 N1 110.89(7) . . ?
C40 Yb2 C43 45.97(12) . . ?
C40 Yb2 N4 27.32(10) . . ?
C41 Yb2 C40 28.13(12) . . ?
C41 Yb2 C42 29.09(13) . . ?
C41 Yb2 C43 46.49(14) . . ?
C41 Yb2 N4 45.21(12) . . ?
C42 Yb2 C40 46.56(12) . . ?
C42 Yb2 C43 27.56(12) . . ?
C42 Yb2 N4 44.81(11) . . ?
C43 Yb2 N4 27.12(9) . . ?
C71 Yb2 C40 90.02(13) . . ?
C71 Yb2 C41 92.92(15) . . ?
C71 Yb2 C42 120.78(15) . . ?
C71 Yb2 C43 135.59(13) . . ?
C71 Yb2 C75 104.11(14) . . ?
C71 Yb2 N4 114.02(11) . . ?
C71 Yb2 N5 115.50(11) . . ?
C71 Yb2 N6 109.46(11) . . ?
C75 Yb2 C40 127.09(13) . . ?
C75 Yb2 C41 99.41(14) . . ?
C75 Yb2 C42 84.18(14) . . ?
C75 Yb2 C43 100.43(14) . . ?
C75 Yb2 N4 126.73(13) . . ?
C75 Yb2 N5 132.45(12) . . ?
C75 Yb2 N6 87.48(11) . . ?
N5 Yb2 C40 79.67(11) . . ?
N5 Yb2 C41 103.57(11) . . ?
N5 Yb2 C42 96.44(12) . . ?
N5 Yb2 C43 69.04(11) . . ?
N5 Yb2 N4 58.50(9) . . ?
N5 Yb2 N6 55.91(8) . . ?
N6 Yb2 C40 135.54(10) . . ?
N6 Yb2 C41 154.32(12) . . ?
N6 Yb2 C42 129.61(13) . . ?
N6 Yb2 C43 108.04(11) . . ?
N6 Yb2 N4 111.56(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
C1 C2 C3 C4 -0.3(4) . . . . ?
C1 C2 C3 Yb1 -76.5(2) . . . . ?
C2 C1 N1 C4 0.8(3) . . . . ?
C2 C1 N1 C7 167.1(3) . . . . ?
C2 C1 N1 Yb1 66.4(2) . . . . ?
C2 C3 C4 C6 179.1(4) . . . . ?
C2 C3 C4 N1 0.8(4) . . . . ?
C2 C3 C4 Yb1 -70.0(2) . . . . ?
C3 C4 N1 C1 -1.0(3) . . . . ?
C3 C4 N1 C7 -167.0(3) . . . . ?
C3 C4 N1 Yb1 -64.9(2) . . . . ?
C5 C1 C2 C3 -175.9(3) . . . . ?
C5 C1 C2 Yb1 110.7(4) . . . . ?
C5 C1 N1 C4 176.9(3) . . . . ?
C5 C1 N1 C7 -16.8(4) . . . . ?
C5 C1 N1 Yb1 -117.5(3) . . . . ?
C6 C4 N1 C1 -179.5(3) . . . . ?
C6 C4 N1 C7 14.5(5) . . . . ?
C6 C4 N1 Yb1 116.6(3) . . . . ?
C7 C8 C9 C10 1.0(7) . . . . ?
C7 C12 N2 C13 -157.7(3) . . . . ?
C7 C12 N2 Yb1 29.2(4) . . . . ?
C8 C7 C12 C11 -1.7(5) . . . . ?
C8 C7 C12 N2 -177.9(3) . . . . ?
C8 C7 N1 C1 81.5(4) . . . . ?
C8 C7 N1 C4 -114.2(4) . . . . ?
C8 C7 N1 Yb1 161.8(3) . . . . ?
C8 C9 C10 C11 -1.0(8) . . . . ?
C9 C10 C11 C12 -0.4(7) . . . . ?
C10 C11 C12 C7 1.7(5) . . . . ?
C10 C11 C12 N2 177.3(4) . . . . ?
C11 C12 N2 C13 26.7(5) . . . . ?
C11 C12 N2 Yb1 -146.4(3) . . . . ?
C12 C7 C8 C9 0.3(7) . . . . ?
C12 C7 N1 C1 -94.4(4) . . . . ?
C12 C7 N1 C4 69.8(4) . . . . ?
C12 C7 N1 Yb1 -14.1(4) . . . . ?
C13 C14 C15 C16 179.9(3) . . . . ?
C13 C14 C19 C18 178.8(3) . . . . ?
C14 C13 N2 C12 6.2(5) . . . . ?
C14 C13 N2 Yb1 -178.8(2) . . . . ?
C14 C13 N3 C20 10.9(4) . . . . ?
C14 C13 N3 Yb1 178.8(2) . . . . ?
C14 C15 C16 C17 1.1(6) . . . . ?
C15 C14 C19 C18 -0.8(5) . . . . ?
C15 C16 C17 C18 -0.3(7) . . . . ?
C16 C17 C18 C19 -1.0(7) . . . . ?
C17 C18 C19 C14 1.6(6) . . . . ?
C19 C14 C15 C16 -0.5(5) . . . . ?
C20 C21 C22 C23 0.0(6) . . . . ?
C20 C21 C26 C27 -133.3(4) . . . . ?
C20 C21 C26 C28 102.2(4) . . . . ?
C20 C25 C29 C30 125.0(4) . . . . ?
C20 C25 C29 C31 -112.1(4) . . . . ?
C21 C20 C25 C24 -2.8(5) . . . . ?
C21 C20 C25 C29 175.3(3) . . . . ?
C21 C20 N3 C13 65.7(4) . . . . ?
C21 C20 N3 Yb1 -95.9(3) . . . . ?
C21 C22 C23 C24 -0.9(7) . . . . ?
C22 C21 C26 C27 50.5(5) . . . . ?
C22 C21 C26 C28 -74.0(5) . . . . ?
C22 C23 C24 C25 -0.2(7) . . . . ?
C23 C24 C25 C20 2.0(6) . . . . ?
C23 C24 C25 C29 -176.2(4) . . . . ?
C24 C25 C29 C30 -56.9(5) . . . . ?
C24 C25 C29 C31 66.0(4) . . . . ?
C25 C20 C21 C22 1.9(5) . . . . ?
C25 C20 C21 C26 -174.4(3) . . . . ?
C25 C20 N3 C13 -121.0(3) . . . . ?
C25 C20 N3 Yb1 77.4(4) . . . . ?
C26 C21 C22 C23 176.4(4) . . . . ?
C40 C41 C42 C43 -0.3(5) . . . . ?
C40 C41 C42 Yb2 -75.4(3) . . . . ?
C41 C40 N4 C43 0.8(4) . . . . ?
C41 C40 N4 C46 168.6(3) . . . . ?
C41 C40 N4 Yb2 66.8(2) . . . . ?
C41 C42 C43 C45 178.3(4) . . . . ?
C41 C42 C43 N4 0.8(4) . . . . ?
C41 C42 C43 Yb2 -70.0(3) . . . . ?
C42 C43 N4 C40 -1.0(4) . . . . ?
C42 C43 N4 C46 -168.7(3) . . . . ?
C42 C43 N4 Yb2 -65.7(3) . . . . ?
C44 C40 C41 C42 -175.9(4) . . . . ?
C44 C40 C41 Yb2 111.5(4) . . . . ?
C44 C40 N4 C43 177.0(3) . . . . ?
C44 C40 N4 C46 -15.3(5) . . . . ?
C44 C40 N4 Yb2 -117.1(3) . . . . ?
C45 C43 N4 C40 -178.8(4) . . . . ?
C45 C43 N4 C46 13.5(5) . . . . ?
C45 C43 N4 Yb2 116.5(4) . . . . ?
C46 C47 C48 C49 0.9(6) . . . . ?
C46 C51 N5 C52 -156.8(3) . . . . ?
C46 C51 N5 Yb2 23.2(4) . . . . ?
C47 C46 C51 C50 -1.5(5) . . . . ?
C47 C46 C51 N5 -178.3(3) . . . . ?
C47 C46 N4 C40 83.2(4) . . . . ?
C47 C46 N4 C43 -110.8(4) . . . . ?
C47 C46 N4 Yb2 164.9(3) . . . . ?
C47 C48 C49 C50 -0.6(7) . . . . ?
C48 C49 C50 C51 -0.8(6) . . . . ?
C49 C50 C51 C46 1.8(5) . . . . ?
C49 C50 C51 N5 178.1(3) . . . . ?
C50 C51 N5 C52 26.9(5) . . . . ?
C50 C51 N5 Yb2 -153.2(3) . . . . ?
C51 C46 C47 C48 0.1(6) . . . . ?
C51 C46 N4 C40 -94.9(4) . . . . ?
C51 C46 N4 C43 71.1(4) . . . . ?
C51 C46 N4 Yb2 -13.2(4) . . . . ?
C52 C53 C54 C55 -179.8(4) . . . . ?
C52 C53 C58 C57 178.7(4) . . . . ?
C53 C52 N5 C51 3.5(5) . . . . ?
C53 C52 N5 Yb2 -176.5(2) . . . . ?
C53 C52 N6 C59 5.8(4) . . . . ?
C53 C52 N6 Yb2 176.6(2) . . . . ?
C53 C54 C55 C56 0.7(7) . . . . ?
C54 C53 C58 C57 0.0(6) . . . . ?
C54 C55 C56 C57 0.9(8) . . . . ?
C55 C56 C57 C58 -2.1(8) . . . . ?
C56 C57 C58 C53 1.6(7) . . . . ?
C58 C53 C54 C55 -1.1(6) . . . . ?
C59 C60 C61 C62 -0.2(5) . . . . ?
C59 C60 C65 C66 111.3(4) . . . . ?
C59 C60 C65 C67 -125.6(4) . . . . ?
C59 C64 C68 C69 124.4(3) . . . . ?
C59 C64 C68 C70 -112.0(3) . . . . ?
C60 C59 C64 C63 -2.4(4) . . . . ?
C60 C59 C64 C68 174.6(3) . . . . ?
C60 C59 N6 C52 73.4(4) . . . . ?
C60 C59 N6 Yb2 -92.2(3) . . . . ?
C60 C61 C62 C63 -1.5(6) . . . . ?
C61 C60 C65 C66 -66.0(4) . . . . ?
C61 C60 C65 C67 57.1(5) . . . . ?
C61 C62 C63 C64 1.2(6) . . . . ?
C62 C63 C64 C59 0.7(5) . . . . ?
C62 C63 C64 C68 -176.3(3) . . . . ?
C63 C64 C68 C69 -58.7(4) . . . . ?
C63 C64 C68 C70 64.9(4) . . . . ?
C64 C59 C60 C61 2.1(4) . . . . ?
C64 C59 C60 C65 -175.2(3) . . . . ?
C64 C59 N6 C52 -112.3(3) . . . . ?
C64 C59 N6 Yb2 82.0(3) . . . . ?
C65 C60 C61 C62 177.3(4) . . . . ?
N1 C1 C2 C3 -0.3(4) . . . . ?
N1 C1 C2 Yb1 -73.7(2) . . . . ?
N1 C7 C8 C9 -175.3(4) . . . . ?
N1 C7 C12 C11 174.1(3) . . . . ?
N1 C7 C12 N2 -2.1(4) . . . . ?
N2 C13 C14 C15 53.2(4) . . . . ?
N2 C13 C14 C19 -126.4(3) . . . . ?
N2 C13 N3 C20 -167.8(2) . . . . ?
N2 C13 N3 Yb1 0.1(2) . . . . ?
N3 C13 C14 C15 -125.4(3) . . . . ?
N3 C13 C14 C19 55.1(4) . . . . ?
N3 C13 N2 C12 -175.1(3) . . . . ?
N3 C13 N2 Yb1 -0.1(2) . . . . ?
N3 C20 C21 C22 174.9(3) . . . . ?
N3 C20 C21 C26 -1.3(5) . . . . ?
N3 C20 C25 C24 -176.1(3) . . . . ?
N3 C20 C25 C29 2.0(4) . . . . ?
N4 C40 C41 C42 -0.3(4) . . . . ?
N4 C40 C41 Yb2 -73.0(2) . . . . ?
N4 C46 C47 C48 -177.9(4) . . . . ?
N4 C46 C51 C50 176.6(3) . . . . ?
N4 C46 C51 N5 -0.2(4) . . . . ?
N5 C52 C53 C54 57.2(4) . . . . ?
N5 C52 C53 C58 -121.5(4) . . . . ?
N5 C52 N6 C59 -172.6(2) . . . . ?
N5 C52 N6 Yb2 -1.9(2) . . . . ?
N6 C52 C53 C54 -121.0(3) . . . . ?
N6 C52 C53 C58 60.3(4) . . . . ?
N6 C52 N5 C51 -178.1(3) . . . . ?
N6 C52 N5 Yb2 1.9(2) . . . . ?
N6 C59 C60 C61 176.3(3) . . . . ?
N6 C59 C60 C65 -1.1(5) . . . . ?
N6 C59 C64 C63 -176.7(3) . . . . ?
N6 C59 C64 C68 0.3(4) . . . . ?
Yb1 C1 C2 C3 73.5(2) . . . . ?
Yb1 C1 N1 C4 -65.6(2) . . . . ?
Yb1 C1 N1 C7 100.7(2) . . . . ?
Yb1 C2 C3 C4 76.2(2) . . . . ?
Yb1 C3 C4 C6 -110.9(4) . . . . ?
Yb1 C3 C4 N1 70.8(2) . . . . ?
Yb1 C4 N1 C1 63.9(2) . . . . ?
Yb1 C4 N1 C7 -102.1(3) . . . . ?
Yb1 C32 Si1 C33 -120.4(3) . . . . ?
Yb1 C32 Si1 C34 121.1(3) . . . . ?
Yb1 C32 Si1 C35 0.8(3) . . . . ?
Yb1 C36 Si2 C37 -76.1(4) . . . . ?
Yb1 C36 Si2 C38 162.1(4) . . . . ?
Yb1 C36 Si2 C39 41.0(4) . . . . ?
Yb1 C36 Si2 C37' -48.1(4) . . . . ?
Yb1 C36 Si2 C38' -167.6(3) . . . . ?
Yb1 C36 Si2 C39' 73.2(4) . . . . ?
Yb2 C40 C41 C42 72.6(3) . . . . ?
Yb2 C40 N4 C43 -65.9(2) . . . . ?
Yb2 C40 N4 C46 101.8(3) . . . . ?
Yb2 C41 C42 C43 75.1(3) . . . . ?
Yb2 C42 C43 C45 -111.7(4) . . . . ?
Yb2 C42 C43 N4 70.8(2) . . . . ?
Yb2 C43 N4 C40 64.6(2) . . . . ?
Yb2 C43 N4 C46 -103.0(3) . . . . ?
Yb2 C71 Si3 C72 -108.0(3) . . . . ?
Yb2 C71 Si3 C73 132.9(3) . . . . ?
Yb2 C71 Si3 C74 12.4(4) . . . . ?
Yb2 C75 Si4 C76 65.0(5) . . . . ?
Yb2 C75 Si4 C77 -55.8(5) . . . . ?
Yb2 C75 Si4 C78 -170.5(4) . . . . ?
Yb2 C75 Si4 C76' 45.8(4) . . . . ?
Yb2 C75 Si4 C77' -76.3(4) . . . . ?
Yb2 C75 Si4 C78' 164.0(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_complex7
_database_code_depnum_ccdc_archive 'CCDC 2067417'
loop_
_audit_author_name
_audit_author_address
'Liping Guo'
;Bengbu University
China
;
_audit_update_record             
;
2021-12-15 deposited with the CCDC.	2021-12-20 downloaded from the CCDC.
;
_audit_creation_date             2021-12-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C39 H56 Er N3 Si2'
_chemical_formula_sum            'C39 H56 Er N3 Si2'
_chemical_formula_weight         790.30
_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'
Er Er -0.2586 4.9576 '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'
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                   11.4267(8)
_cell_length_b                   18.5276(13)
_cell_length_c                   20.0773(14)
_cell_angle_alpha                93.5150(10)
_cell_angle_beta                 98.1530(10)
_cell_angle_gamma                98.1800(10)
_cell_volume                     4150.4(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9360
_cell_measurement_temperature    298.15
_cell_measurement_theta_max      27.554
_cell_measurement_theta_min      2.224
_shelx_estimated_absorpt_T_max   0.643
_shelx_estimated_absorpt_T_min   0.610
_exptl_absorpt_coefficient_mu    2.107
_exptl_absorpt_correction_T_max  0.6429
_exptl_absorpt_correction_T_min  0.6103
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.'
_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    1.265
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1628
_exptl_crystal_mounting_method   
'The title complex was mounted in a sealed capillary.'
_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          0.26
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.23
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0224
_diffrn_reflns_av_unetI/netI     0.0266
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            47688
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.573
_diffrn_reflns_theta_min         1.028
_diffrn_ambient_temperature      298.15
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_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
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15009
_reflns_number_total             18624
_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 v7.34A (Bruker, 200?)'
_computing_data_collection       'Bruker SMART APEX II diffractrometer'
_computing_data_reduction        'SAINT v7.34A (Bruker, 200?)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.913
_refine_diff_density_min         -1.047
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     897
_refine_ls_number_reflns         18624
_refine_ls_number_restraints     117
_refine_ls_R_factor_all          0.0366
_refine_ls_R_factor_gt           0.0250
_refine_ls_restrained_S_all      1.013
_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)+(0.0208P)²+2.3364P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0551
_refine_ls_wR_factor_ref         0.0603
_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
 C74A-C72A \\sim C74A-C73A \\sim C73A-C72A
 with sigma of 0.02
 C74-C73 \\sim C73-C72 \\sim C74-C72
 with sigma of 0.02
 C35-C33 \\sim C35-C34 \\sim C34-C33
 with sigma of 0.02
 C34A-C33A \\sim C35A-C34A \\sim C35A-C33A
 with sigma of 0.02
 Si1-C34A \\sim Si1-C33 \\sim Si1-C33A \\sim Si1-C35 \\sim Si1-C35A \\sim
Si1-C34
 with sigma of 0.02
3. Rigid bond restraints
 C34, C35A, C35, C33A, C33, C34A, Si1
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
4. Uiso/Uaniso restraints and constraints
C35 \\sim C33 \\sim C34 \\sim C33A \\sim C35A \\sim C34A \\sim C73 \\sim C72
\\sim C74 \\sim C73A \\sim C72A \\sim C74A: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
Uanis(Si1) \\sim Ueq, Uanis(C33A) \\sim Ueq, Uanis(C35) \\sim Ueq, Uanis(C35A)
\\sim Ueq, Uanis(C34) \\sim Ueq, Uanis(C34A) \\sim Ueq, Uanis(C33) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Others
 Sof(C33A)=Sof(H33D)=Sof(H33E)=Sof(H33F)=Sof(C35A)=Sof(H35D)=Sof(H35E)=
 Sof(H35F)=Sof(C34A)=Sof(H34D)=Sof(H34E)=Sof(H34F)=1-FVAR(1)
 Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(H35C)=Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(H33C)=
 Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(H34C)=FVAR(1)
 Sof(C73A)=Sof(H73D)=Sof(H73E)=Sof(H73F)=Sof(C72A)=Sof(H72D)=Sof(H72E)=
 Sof(H72F)=Sof(C74A)=Sof(H74D)=Sof(H74E)=Sof(H74F)=1-FVAR(2)
 Sof(C73)=Sof(H73A)=Sof(H73B)=Sof(H73C)=Sof(C72)=Sof(H72A)=Sof(H72B)=Sof(H72C)=
 Sof(C74)=Sof(H74A)=Sof(H74B)=Sof(H74C)=FVAR(2)
6.a Ternary CH refined with riding coordinates:
 C68(H68), C26(H26), C29(H29), C65(H65)
6.b Secondary CH2 refined with riding coordinates:
 C75(H75A,H75B), C71(H71A,H71B), C36(H36A,H36B), C32(H32A,H32B)
6.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C15(H15), C2(H2), C63(H63), C42(H42), C50(H50), C19(H19), C54(H54),
 C48(H48), C11(H11), C47(H47), C22(H22), C57(H57), C41(H41), C8(H8), C18(H18),
 C49(H49), C23(H23), C61(H61), C24(H24), C58(H58), C16(H16), C10(H10), C17(H17),
  C56(H56), C62(H62), C9(H9), C55(H55)
6.d Idealised Me refined as rotating group:
 C73(H73A,H73B,H73C), C28(H28A,H28B,H28C), C38(H38A,H38B,H38C), C66(H66A,H66B,
 H66C), C78(H78A,H78B,H78C), C72(H72A,H72B,H72C), C44(H44A,H44B,H44C), C5(H5A,
 H5B,H5C), C76(H76A,H76B,H76C), C30(H30A,H30B,H30C), C6(H6A,H6B,H6C), C67(H67A,
 H67B,H67C), C70(H70A,H70B,H70C), C35(H35A,H35B,H35C), C31(H31A,H31B,H31C),
 C39(H39A,H39B,H39C), C74(H74A,H74B,H74C), C69(H69A,H69B,H69C), C77(H77A,H77B,
 H77C), C45(H45A,H45B,H45C), C37(H37A,H37B,H37C), C27(H27A,H27B,H27C), C33(H33A,
 H33B,H33C), C34(H34A,H34B,H34C), C33A(H33D,H33E,H33F), C35A(H35D,H35E,H35F),
 C34A(H34D,H34E,H34F), C73A(H73D,H73E,H73F), C72A(H72D,H72E,H72F), C74A(H74D,
 H74E,H74F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Er1 Er 0.35529(2) 0.66364(2) 0.32943(2) 0.04261(3) Uani 1 1 d . . . . .
Er2 Er -0.05187(2) 0.23577(2) 0.11275(2) 0.04605(4) Uani 1 1 d . . . . .
Si2 Si 0.07288(8) 0.72985(5) 0.24669(4) 0.0644(2) Uani 1 1 d . . . . .
Si3 Si -0.30225(8) 0.07376(5) 0.06772(5) 0.0723(2) Uani 1 1 d . . . . .
Si4 Si -0.17346(10) 0.40374(5) 0.18214(5) 0.0764(3) Uani 1 1 d . . . . .
Si1 Si 0.28038(10) 0.55274(5) 0.47274(5) 0.0750(3) Uani 1 1 d D U . . .
N3 N 0.45456(17) 0.78381(10) 0.36930(10) 0.0417(4) Uani 1 1 d . . . . .
N6 N 0.06981(17) 0.20917(11) 0.21299(10) 0.0418(4) Uani 1 1 d . . . . .
C52 C 0.1696(2) 0.24852(13) 0.20143(12) 0.0412(5) Uani 1 1 d . . . . .
N5 N 0.15224(18) 0.28288(11) 0.14467(10) 0.0486(5) Uani 1 1 d . . . . .
C12 C 0.4819(2) 0.73999(13) 0.19762(12) 0.0448(5) Uani 1 1 d . . . . .
C59 C 0.0655(2) 0.16002(13) 0.26539(12) 0.0424(5) Uani 1 1 d . . . . .
N2 N 0.46472(18) 0.74330(10) 0.26488(10) 0.0432(4) Uani 1 1 d . . . . .
C13 C 0.4964(2) 0.79926(12) 0.31300(12) 0.0403(5) Uani 1 1 d . . . . .
C3 C 0.3387(3) 0.52789(15) 0.25841(15) 0.0614(7) Uani 1 1 d . . . . .
H3 H 0.274899 0.496318 0.269616 0.074 Uiso 1 1 calc R U . . .
N1 N 0.4483(2) 0.60896(11) 0.20712(11) 0.0509(5) Uani 1 1 d . . . . .
C64 C 0.0065(2) 0.17693(14) 0.31926(12) 0.0461(6) Uani 1 1 d . . . . .
C14 C 0.5729(2) 0.86927(13) 0.30446(12) 0.0453(5) Uani 1 1 d . . . . .
C21 C 0.4067(2) 0.85696(14) 0.46389(13) 0.0508(6) Uani 1 1 d . . . . .
C20 C 0.4929(2) 0.82669(13) 0.43251(12) 0.0445(5) Uani 1 1 d . . . . .
C53 C 0.2872(2) 0.25227(14) 0.24557(13) 0.0490(6) Uani 1 1 d . . . . .
C1 C 0.5240(3) 0.59032(15) 0.26164(15) 0.0575(7) Uani 1 1 d . . . . .
C25 C 0.6110(2) 0.83187(15) 0.46556(13) 0.0549(6) Uani 1 1 d . . . . .
N4 N 0.0941(3) 0.29566(13) 0.01387(12) 0.0638(6) Uani 1 1 d . . . . .
C51 C 0.2336(2) 0.33175(13) 0.11741(14) 0.0510(6) Uani 1 1 d . . . . .
C4 C 0.3342(3) 0.57091(14) 0.20527(13) 0.0540(6) Uani 1 1 d . . . . .
C43 C -0.0146(3) 0.32154(19) 0.00094(14) 0.0689(8) Uani 1 1 d . . . . .
C15 C 0.6819(2) 0.86897(16) 0.28229(16) 0.0608(7) Uani 1 1 d . . . . .
H15 H 0.707796 0.824694 0.272508 0.073 Uiso 1 1 calc R U . . .
C7 C 0.4758(3) 0.66915(14) 0.16710(13) 0.0519(6) Uani 1 1 d . . . . .
C2 C 0.4566(3) 0.53982(15) 0.29305(15) 0.0636(8) Uani 1 1 d . . . . .
H2 H 0.484112 0.517147 0.330996 0.076 Uiso 1 1 calc R U . . .
C68 C -0.0515(2) 0.24501(16) 0.32380(14) 0.0557(7) Uani 1 1 d . . . . .
H68 H -0.032855 0.273698 0.286211 0.067 Uiso 1 1 calc R U . . .
C46 C 0.2032(3) 0.33817(14) 0.04811(14) 0.0589(7) Uani 1 1 d . . . . .
C63 C -0.0042(3) 0.12789(17) 0.36870(15) 0.0610(7) Uani 1 1 d . . . . .
H63 H -0.042628 0.139087 0.404984 0.073 Uiso 1 1 calc R U . . .
C60 C 0.1091(2) 0.09287(15) 0.25975(14) 0.0554(7) Uani 1 1 d . . . . .
C42 C -0.0997(4) 0.2626(2) -0.02258(15) 0.0814(10) Uani 1 1 d . . . . .
H42 H -0.180936 0.263590 -0.035408 0.098 Uiso 1 1 calc R U . . .
C75 C -0.1888(3) 0.31022(16) 0.14346(17) 0.0648(8) Uani 1 1 d . . . . .
H75A H -0.244128 0.310199 0.102077 0.078 Uiso 1 1 calc R U . . .
H75B H -0.233363 0.281145 0.172737 0.078 Uiso 1 1 calc R U . . .
C50 C 0.3361(3) 0.37651(15) 0.15093(16) 0.0609(7) Uani 1 1 d . . . . .
H50 H 0.358452 0.374956 0.197131 0.073 Uiso 1 1 calc R U . . .
C19 C 0.5348(3) 0.93556(14) 0.31780(15) 0.0616(7) Uani 1 1 d . . . . .
H19 H 0.461606 0.936653 0.332763 0.074 Uiso 1 1 calc R U . . .
C54 C 0.3849(3) 0.23212(18) 0.21940(18) 0.0694(8) Uani 1 1 d . . . . .
H54 H 0.377486 0.215865 0.174029 0.083 Uiso 1 1 calc R U . . .
C71 C -0.1527(3) 0.11609(17) 0.10823(18) 0.0771(10) Uani 1 1 d . . . . .
H71A H -0.099528 0.086127 0.090258 0.092 Uiso 1 1 calc R U . . .
H71B H -0.150381 0.105901 0.155172 0.092 Uiso 1 1 calc R U . . .
C48 C 0.3732(4) 0.42786(18) 0.0472(2) 0.0880(12) Uani 1 1 d . . . . .
H48 H 0.420589 0.459572 0.024160 0.106 Uiso 1 1 calc R U . . .
C11 C 0.4974(3) 0.79721(15) 0.15578(14) 0.0586(7) Uani 1 1 d . . . . .
H11 H 0.499664 0.845177 0.173159 0.070 Uiso 1 1 calc R U . . .
C26 C 0.2767(2) 0.84790(15) 0.43249(14) 0.0552(6) Uani 1 1 d . . . . .
H26 H 0.269070 0.822985 0.387249 0.066 Uiso 1 1 calc R U . . .
C73 C -0.407(6) 0.139(3) 0.086(3) 0.116(10) Uani 0.21(4) 1 d D U P A 1
H73A H -0.390183 0.155985 0.132727 0.175 Uiso 0.21(4) 1 calc R U P A 1
H73B H -0.487667 0.114132 0.075147 0.175 Uiso 0.21(4) 1 calc R U P A 1
H73C H -0.395909 0.179455 0.058774 0.175 Uiso 0.21(4) 1 calc R U P A 1
C29 C 0.7065(3) 0.79539(19) 0.43783(15) 0.0683(8) Uani 1 1 d . . . . .
H29 H 0.677582 0.780183 0.390021 0.082 Uiso 1 1 calc R U . . .
C47 C 0.2721(4) 0.38561(17) 0.01314(18) 0.0795(10) Uani 1 1 d . . . . .
H47 H 0.249791 0.388647 -0.032865 0.095 Uiso 1 1 calc R U . . .
C22 C 0.4426(3) 0.89507(18) 0.52721(15) 0.0709(9) Uani 1 1 d . . . . .
H22 H 0.386999 0.916740 0.547878 0.085 Uiso 1 1 calc R U . . .
C40 C 0.0765(4) 0.22061(17) -0.00112(16) 0.0728(9) Uani 1 1 d . . . . .
C28 C 0.2002(3) 0.8003(2) 0.4729(2) 0.0933(12) Uani 1 1 d . . . . .
H28A H 0.226984 0.753565 0.475331 0.140 Uiso 1 1 calc R U . . .
H28B H 0.118306 0.793579 0.451505 0.140 Uiso 1 1 calc R U . . .
H28C H 0.206481 0.823342 0.517696 0.140 Uiso 1 1 calc R U . . .
C38 C -0.0328(3) 0.6772(2) 0.17402(18) 0.0928(12) Uani 1 1 d . . . . .
H38A H 0.011738 0.652599 0.145089 0.139 Uiso 1 1 calc R U . . .
H38B H -0.075402 0.710364 0.148908 0.139 Uiso 1 1 calc R U . . .
H38C H -0.088612 0.641863 0.190913 0.139 Uiso 1 1 calc R U . . .
C57 C 0.4098(3) 0.2821(3) 0.35334(18) 0.0991(14) Uani 1 1 d . . . . .
H57 H 0.418558 0.299894 0.398371 0.119 Uiso 1 1 calc R U . . .
C41 C -0.0427(4) 0.2002(2) -0.02396(16) 0.0836(11) Uani 1 1 d . . . . .
H41 H -0.080145 0.152691 -0.038127 0.100 Uiso 1 1 calc R U . . .
C36 C 0.1507(3) 0.66987(16) 0.30142(15) 0.0610(7) Uani 1 1 d . . . . .
H36A H 0.115017 0.620654 0.283349 0.073 Uiso 1 1 calc R U . . .
H36B H 0.123154 0.676983 0.344550 0.073 Uiso 1 1 calc R U . . .
C66 C 0.0858(4) 0.0006(2) 0.1598(2) 0.1070(14) Uani 1 1 d . . . . .
H66A H 0.080976 -0.040259 0.186961 0.161 Uiso 1 1 calc R U . . .
H66B H 0.119460 -0.011764 0.120182 0.161 Uiso 1 1 calc R U . . .
H66C H 0.007054 0.012347 0.146583 0.161 Uiso 1 1 calc R U . . .
C8 C 0.4880(3) 0.65577(17) 0.10045(15) 0.0758(10) Uani 1 1 d . . . . .
H8 H 0.484311 0.608057 0.082008 0.091 Uiso 1 1 calc R U . . .
C18 C 0.6057(4) 1.00028(17) 0.30885(18) 0.0837(11) Uani 1 1 d . . . . .
H18 H 0.579609 1.044773 0.317342 0.100 Uiso 1 1 calc R U . . .
C78 C -0.0118(4) 0.4368(2) 0.2185(3) 0.1279(18) Uani 1 1 d . . . . .
H78A H 0.014250 0.405175 0.251903 0.192 Uiso 1 1 calc R U . . .
H78B H -0.003922 0.485744 0.239100 0.192 Uiso 1 1 calc R U . . .
H78C H 0.036445 0.436247 0.183129 0.192 Uiso 1 1 calc R U . . .
C72 C -0.301(4) 0.056(3) -0.008(3) 0.134(10) Uani 0.21(4) 1 d D U P A 1
H72A H -0.290695 0.100972 -0.029844 0.201 Uiso 0.21(4) 1 calc R U P A 1
H72B H -0.376043 0.027186 -0.028075 0.201 Uiso 0.21(4) 1 calc R U P A 1
H72C H -0.236999 0.029494 -0.014110 0.201 Uiso 0.21(4) 1 calc R U P A 1
C49 C 0.4049(3) 0.42361(17) 0.1150(2) 0.0776(10) Uani 1 1 d . . . . .
H49 H 0.473852 0.452747 0.137553 0.093 Uiso 1 1 calc R U . . .
C23 C 0.5568(3) 0.9013(2) 0.55945(17) 0.0835(10) Uani 1 1 d . . . . .
H23 H 0.578516 0.926867 0.601779 0.100 Uiso 1 1 calc R U . . .
C61 C 0.0952(3) 0.04615(17) 0.31103(17) 0.0700(8) Uani 1 1 d . . . . .
H61 H 0.124010 0.001721 0.308390 0.084 Uiso 1 1 calc R U . . .
C24 C 0.6404(3) 0.86985(19) 0.52941(15) 0.0743(9) Uani 1 1 d . . . . .
H24 H 0.718120 0.873961 0.552133 0.089 Uiso 1 1 calc R U . . .
C58 C 0.3003(3) 0.2770(2) 0.31242(15) 0.0710(9) Uani 1 1 d . . . . .
H58 H 0.235167 0.290452 0.330383 0.085 Uiso 1 1 calc R U . . .
C16 C 0.7530(3) 0.9341(2) 0.27452(19) 0.0812(10) Uani 1 1 d . . . . .
H16 H 0.826968 0.933517 0.260443 0.097 Uiso 1 1 calc R U . . .
C32 C 0.3811(3) 0.62250(16) 0.43937(14) 0.0609(7) Uani 1 1 d . . . . .
H32A H 0.458486 0.606069 0.445100 0.073 Uiso 1 1 calc R U . . .
H32B H 0.389302 0.665974 0.470172 0.073 Uiso 1 1 calc R U . . .
C65 C 0.1658(3) 0.06726(18) 0.20084(18) 0.0748(9) Uani 1 1 d . . . . .
H65 H 0.173663 0.107174 0.171152 0.090 Uiso 1 1 calc R U . . .
C10 C 0.5094(3) 0.78310(17) 0.08892(16) 0.0758(10) Uani 1 1 d . . . . .
H10 H 0.520054 0.821999 0.062123 0.091 Uiso 1 1 calc R U . . .
C44 C 0.1785(4) 0.17785(19) 0.0058(2) 0.0986(13) Uani 1 1 d . . . . .
H44A H 0.147900 0.126483 0.000974 0.148 Uiso 1 1 calc R U . . .
H44B H 0.226062 0.190412 0.049408 0.148 Uiso 1 1 calc R U . . .
H44C H 0.226891 0.189196 -0.028665 0.148 Uiso 1 1 calc R U . . .
C17 C 0.7142(4) 0.99905(19) 0.2875(2) 0.0874(11) Uani 1 1 d . . . . .
H17 H 0.761631 1.042733 0.281939 0.105 Uiso 1 1 calc R U . . .
C5 C 0.6526(3) 0.62190(19) 0.27602(19) 0.0796(10) Uani 1 1 d . . . . .
H5A H 0.688917 0.603820 0.316479 0.119 Uiso 1 1 calc R U . . .
H5B H 0.660495 0.674272 0.281951 0.119 Uiso 1 1 calc R U . . .
H5C H 0.691589 0.608059 0.238953 0.119 Uiso 1 1 calc R U . . .
C56 C 0.5047(3) 0.2609(3) 0.3276(2) 0.1009(14) Uani 1 1 d . . . . .
H56 H 0.577743 0.263138 0.355403 0.121 Uiso 1 1 calc R U . . .
C76 C -0.2639(5) 0.4138(2) 0.2517(3) 0.143(2) Uani 1 1 d . . . . .
H76A H -0.345880 0.393329 0.235874 0.215 Uiso 1 1 calc R U . . .
H76B H -0.259033 0.464781 0.265785 0.215 Uiso 1 1 calc R U . . .
H76C H -0.233420 0.388612 0.289176 0.215 Uiso 1 1 calc R U . . .
C30 C 0.8243(3) 0.8482(3) 0.4420(2) 0.1146(16) Uani 1 1 d . . . . .
H30A H 0.808577 0.892252 0.421967 0.172 Uiso 1 1 calc R U . . .
H30B H 0.878441 0.825538 0.418145 0.172 Uiso 1 1 calc R U . . .
H30C H 0.859402 0.859785 0.488426 0.172 Uiso 1 1 calc R U . . .
C62 C 0.0411(3) 0.06350(18) 0.36476(17) 0.0715(9) Uani 1 1 d . . . . .
H62 H 0.034803 0.031727 0.398624 0.086 Uiso 1 1 calc R U . . .
C6 C 0.2353(3) 0.57677(18) 0.15038(15) 0.0724(9) Uani 1 1 d . . . . .
H6A H 0.246071 0.549362 0.110127 0.109 Uiso 1 1 calc R U . . .
H6B H 0.235630 0.627208 0.141831 0.109 Uiso 1 1 calc R U . . .
H6C H 0.160356 0.557548 0.163644 0.109 Uiso 1 1 calc R U . . .
C67 C 0.2916(4) 0.0483(2) 0.2233(2) 0.1032(13) Uani 1 1 d . . . . .
H67A H 0.337853 0.087356 0.253719 0.155 Uiso 1 1 calc R U . . .
H67B H 0.330455 0.041683 0.184483 0.155 Uiso 1 1 calc R U . . .
H67C H 0.284959 0.003908 0.245769 0.155 Uiso 1 1 calc R U . . .
C70 C -0.1874(3) 0.2244(2) 0.3159(2) 0.0833(10) Uani 1 1 d . . . . .
H70A H -0.215785 0.195571 0.273786 0.125 Uiso 1 1 calc R U . . .
H70B H -0.223584 0.268073 0.316352 0.125 Uiso 1 1 calc R U . . .
H70C H -0.208094 0.196598 0.352429 0.125 Uiso 1 1 calc R U . . .
C35 C 0.2411(13) 0.4671(5) 0.4172(5) 0.125(3) Uani 0.658(16) 1 d D U P B 1
H35A H 0.187345 0.474588 0.377873 0.188 Uiso 0.658(16) 1 calc R U P B 1
H35B H 0.203208 0.429260 0.441085 0.188 Uiso 0.658(16) 1 calc R U P B 1
H35C H 0.312442 0.452747 0.403813 0.188 Uiso 0.658(16) 1 calc R U P B 1
C31 C 0.7258(4) 0.7268(3) 0.4734(2) 0.1101(15) Uani 1 1 d . . . . .
H31A H 0.753578 0.740045 0.520602 0.165 Uiso 1 1 calc R U . . .
H31B H 0.784215 0.703409 0.454053 0.165 Uiso 1 1 calc R U . . .
H31C H 0.651623 0.693860 0.468112 0.165 Uiso 1 1 calc R U . . .
C39 C 0.1795(3) 0.7971(2) 0.2108(2) 0.0918(12) Uani 1 1 d . . . . .
H39A H 0.232450 0.826506 0.246942 0.138 Uiso 1 1 calc R U . . .
H39B H 0.135583 0.828081 0.183605 0.138 Uiso 1 1 calc R U . . .
H39C H 0.225240 0.771430 0.183496 0.138 Uiso 1 1 calc R U . . .
C74 C -0.371(5) -0.007(3) 0.109(3) 0.135(10) Uani 0.21(4) 1 d D U P A 1
H74A H -0.308729 -0.026472 0.136841 0.202 Uiso 0.21(4) 1 calc R U P A 1
H74B H -0.411893 -0.044251 0.075150 0.202 Uiso 0.21(4) 1 calc R U P A 1
H74C H -0.426215 0.008112 0.136844 0.202 Uiso 0.21(4) 1 calc R U P A 1
C69 C -0.0055(3) 0.2930(2) 0.38912(18) 0.0835(10) Uani 1 1 d . . . . .
H69A H -0.023513 0.266203 0.426801 0.125 Uiso 1 1 calc R U . . .
H69B H -0.043457 0.335987 0.388912 0.125 Uiso 1 1 calc R U . . .
H69C H 0.079495 0.306975 0.392872 0.125 Uiso 1 1 calc R U . . .
C77 C -0.2232(4) 0.4688(2) 0.1193(3) 0.1203(17) Uani 1 1 d . . . . .
H77A H -0.160002 0.483335 0.093828 0.180 Uiso 1 1 calc R U . . .
H77B H -0.242369 0.511257 0.142771 0.180 Uiso 1 1 calc R U . . .
H77C H -0.292704 0.445002 0.089163 0.180 Uiso 1 1 calc R U . . .
C45 C -0.0213(4) 0.40121(19) 0.00886(18) 0.0878(11) Uani 1 1 d . . . . .
H45A H 0.013933 0.425190 -0.026168 0.132 Uiso 1 1 calc R U . . .
H45B H 0.021404 0.421595 0.052103 0.132 Uiso 1 1 calc R U . . .
H45C H -0.103461 0.408216 0.005754 0.132 Uiso 1 1 calc R U . . .
C9 C 0.5059(4) 0.71381(19) 0.06123(16) 0.0882(12) Uani 1 1 d . . . . .
H9 H 0.515535 0.705626 0.016297 0.106 Uiso 1 1 calc R U . . .
C55 C 0.4934(3) 0.2363(2) 0.2611(2) 0.0909(12) Uani 1 1 d . . . . .
H55 H 0.558865 0.222330 0.243814 0.109 Uiso 1 1 calc R U . . .
C37 C -0.0220(4) 0.7843(3) 0.2920(2) 0.1277(19) Uani 1 1 d . . . . .
H37A H -0.074556 0.752036 0.314181 0.192 Uiso 1 1 calc R U . . .
H37B H -0.068560 0.809545 0.260176 0.192 Uiso 1 1 calc R U . . .
H37C H 0.028350 0.819230 0.324983 0.192 Uiso 1 1 calc R U . . .
C27 C 0.2306(4) 0.9196(2) 0.4251(3) 0.1192(17) Uani 1 1 d . . . . .
H27A H 0.149677 0.910731 0.402021 0.179 Uiso 1 1 calc R U . . .
H27B H 0.279783 0.949901 0.399557 0.179 Uiso 1 1 calc R U . . .
H27C H 0.232793 0.943915 0.468979 0.179 Uiso 1 1 calc R U . . .
C33 C 0.3471(10) 0.5251(6) 0.5569(4) 0.121(3) Uani 0.658(16) 1 d D U P B 1
H33A H 0.417728 0.503956 0.551918 0.182 Uiso 0.658(16) 1 calc R U P B 1
H33B H 0.289950 0.489785 0.572917 0.182 Uiso 0.658(16) 1 calc R U P B 1
H33C H 0.367730 0.567373 0.588734 0.182 Uiso 0.658(16) 1 calc R U P B 1
C34 C 0.1405(9) 0.5880(6) 0.4854(8) 0.135(4) Uani 0.658(16) 1 d D U P B 1
H34A H 0.157456 0.625581 0.522043 0.202 Uiso 0.658(16) 1 calc R U P B 1
H34B H 0.083365 0.548755 0.495913 0.202 Uiso 0.658(16) 1 calc R U P B 1
H34C H 0.108401 0.607814 0.444944 0.202 Uiso 0.658(16) 1 calc R U P B 1
C33A C 0.306(2) 0.4602(7) 0.4387(11) 0.116(5) Uani 0.342(16) 1 d D U P B 2
H33D H 0.284907 0.455299 0.390433 0.174 Uiso 0.342(16) 1 calc R U P B 2
H33E H 0.257737 0.422653 0.457800 0.174 Uiso 0.342(16) 1 calc R U P B 2
H33F H 0.389016 0.455563 0.450435 0.174 Uiso 0.342(16) 1 calc R U P B 2
C35A C 0.1157(10) 0.5556(13) 0.4415(12) 0.125(5) Uani 0.342(16) 1 d D U P B 2
H35D H 0.094894 0.601065 0.458098 0.188 Uiso 0.342(16) 1 calc R U P B 2
H35E H 0.067398 0.515670 0.457572 0.188 Uiso 0.342(16) 1 calc R U P B 2
H35F H 0.102023 0.551646 0.393006 0.188 Uiso 0.342(16) 1 calc R U P B 2
C34A C 0.292(2) 0.5512(13) 0.5661(5) 0.133(5) Uani 0.342(16) 1 d D U P B 2
H34D H 0.370173 0.542884 0.584669 0.199 Uiso 0.342(16) 1 calc R U P B 2
H34E H 0.233177 0.512681 0.576610 0.199 Uiso 0.342(16) 1 calc R U P B 2
H34F H 0.277000 0.597304 0.585193 0.199 Uiso 0.342(16) 1 calc R U P B 2
C73A C -0.4220(16) 0.1206(8) 0.0942(9) 0.112(3) Uani 0.79(4) 1 d D U P A 2
H73D H -0.425608 0.114910 0.141124 0.168 Uiso 0.79(4) 1 calc R U P A 2
H73E H -0.497197 0.099646 0.067805 0.168 Uiso 0.79(4) 1 calc R U P A 2
H73F H -0.405472 0.171715 0.087551 0.168 Uiso 0.79(4) 1 calc R U P A 2
C72A C -0.3154(12) 0.0735(9) -0.0295(6) 0.119(3) Uani 0.79(4) 1 d D U P A 2
H72D H -0.314046 0.122648 -0.042234 0.178 Uiso 0.79(4) 1 calc R U P A 2
H72E H -0.389260 0.044125 -0.050142 0.178 Uiso 0.79(4) 1 calc R U P A 2
H72F H -0.249562 0.053485 -0.044308 0.178 Uiso 0.79(4) 1 calc R U P A 2
C74A C -0.3338(13) -0.0261(6) 0.0831(9) 0.130(4) Uani 0.79(4) 1 d D U P A 2
H74D H -0.259914 -0.043384 0.098029 0.195 Uiso 0.79(4) 1 calc R U P A 2
H74E H -0.372797 -0.053799 0.041996 0.195 Uiso 0.79(4) 1 calc R U P A 2
H74F H -0.384757 -0.032016 0.117147 0.195 Uiso 0.79(4) 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
Er1 N3 2.3853(19) . ?
Er1 N2 2.3644(19) . ?
Er1 C3 2.783(3) . ?
Er1 C1 2.945(3) . ?
Er1 C4 2.900(2) . ?
Er1 C2 2.815(3) . ?
Er1 C36 2.347(3) . ?
Er1 C32 2.372(3) . ?
Er2 N6 2.3978(19) . ?
Er2 N5 2.354(2) . ?
Er2 C43 2.874(3) . ?
Er2 C42 2.784(3) . ?
Er2 C75 2.348(3) . ?
Er2 C71 2.339(3) . ?
Er2 C40 2.906(3) . ?
Er2 C41 2.803(3) . ?
Si2 C38 1.878(4) . ?
Si2 C36 1.840(3) . ?
Si2 C39 1.866(4) . ?
Si2 C37 1.871(4) . ?
Si3 C71 1.829(3) . ?
Si3 C73 1.87(6) . ?
Si3 C72 1.54(5) . ?
Si3 C74 1.89(4) . ?
Si3 C73A 1.843(14) . ?
Si3 C72A 1.936(13) . ?
Si3 C74A 1.887(9) . ?
Si4 C75 1.829(3) . ?
Si4 C78 1.887(4) . ?
Si4 C76 1.867(4) . ?
Si4 C77 1.884(4) . ?
Si1 C32 1.829(3) . ?
Si1 C35 1.845(7) . ?
Si1 C33 1.885(6) . ?
Si1 C34 1.854(7) . ?
Si1 C33A 1.884(10) . ?
Si1 C35A 1.906(11) . ?
Si1 C34A 1.863(10) . ?
N3 C13 1.320(3) . ?
N3 C20 1.433(3) . ?
N6 C52 1.321(3) . ?
N6 C59 1.435(3) . ?
C52 N5 1.343(3) . ?
C52 C53 1.491(3) . ?
N5 C51 1.396(3) . ?
C12 N2 1.391(3) . ?
C12 C7 1.402(3) . ?
C12 C11 1.400(3) . ?
C59 C64 1.396(3) . ?
C59 C60 1.408(4) . ?
N2 C13 1.346(3) . ?
C13 C14 1.491(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.370(4) . ?
C3 C2 1.407(4) . ?
N1 C1 1.388(3) . ?
N1 C4 1.386(3) . ?
N1 C7 1.439(3) . ?
C64 C68 1.510(4) . ?
C64 C63 1.393(3) . ?
C14 C15 1.382(4) . ?
C14 C19 1.384(4) . ?
C21 C20 1.404(4) . ?
C21 C26 1.512(4) . ?
C21 C22 1.394(4) . ?
C20 C25 1.404(4) . ?
C53 C54 1.386(4) . ?
C53 C58 1.372(4) . ?
C1 C2 1.368(4) . ?
C1 C5 1.483(4) . ?
C25 C29 1.515(4) . ?
C25 C24 1.397(4) . ?
N4 C43 1.391(4) . ?
N4 C46 1.435(4) . ?
N4 C40 1.384(4) . ?
C51 C46 1.402(4) . ?
C51 C50 1.394(4) . ?
C4 C6 1.482(4) . ?
C43 C42 1.366(5) . ?
C43 C45 1.489(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.386(4) . ?
C7 C8 1.376(4) . ?
C2 H2 0.9300 . ?
C68 H68 0.9800 . ?
C68 C70 1.528(4) . ?
C68 C69 1.521(4) . ?
C46 C47 1.386(4) . ?
C63 H63 0.9300 . ?
C63 C62 1.368(4) . ?
C60 C61 1.397(4) . ?
C60 C65 1.510(4) . ?
C42 H42 0.9300 . ?
C42 C41 1.407(5) . ?
C75 H75A 0.9700 . ?
C75 H75B 0.9700 . ?
C50 H50 0.9300 . ?
C50 C49 1.395(4) . ?
C19 H19 0.9300 . ?
C19 C18 1.385(4) . ?
C54 H54 0.9300 . ?
C54 C55 1.384(4) . ?
C71 H71A 0.9700 . ?
C71 H71B 0.9700 . ?
C48 H48 0.9300 . ?
C48 C47 1.367(5) . ?
C48 C49 1.368(5) . ?
C11 H11 0.9300 . ?
C11 C10 1.382(4) . ?
C26 H26 0.9800 . ?
C26 C28 1.507(4) . ?
C26 C27 1.505(4) . ?
C73 H73A 0.9600 . ?
C73 H73B 0.9600 . ?
C73 H73C 0.9600 . ?
C29 H29 0.9800 . ?
C29 C30 1.535(5) . ?
C29 C31 1.523(5) . ?
C47 H47 0.9300 . ?
C22 H22 0.9300 . ?
C22 C23 1.357(5) . ?
C40 C41 1.365(5) . ?
C40 C44 1.495(5) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C57 H57 0.9300 . ?
C57 C58 1.384(4) . ?
C57 C56 1.361(5) . ?
C41 H41 0.9300 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C66 C65 1.544(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.380(4) . ?
C18 H18 0.9300 . ?
C18 C17 1.370(5) . ?
C78 H78A 0.9600 . ?
C78 H78B 0.9600 . ?
C78 H78C 0.9600 . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
C49 H49 0.9300 . ?
C23 H23 0.9300 . ?
C23 C24 1.377(5) . ?
C61 H61 0.9300 . ?
C61 C62 1.362(5) . ?
C24 H24 0.9300 . ?
C58 H58 0.9300 . ?
C16 H16 0.9300 . ?
C16 C17 1.363(5) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C65 H65 0.9800 . ?
C65 C67 1.540(5) . ?
C10 H10 0.9300 . ?
C10 C9 1.360(4) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C17 H17 0.9300 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C56 H56 0.9300 . ?
C56 C55 1.365(5) . ?
C76 H76A 0.9600 . ?
C76 H76B 0.9600 . ?
C76 H76C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C62 H62 0.9300 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C74 H74A 0.9600 . ?
C74 H74B 0.9600 . ?
C74 H74C 0.9600 . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
C77 H77A 0.9600 . ?
C77 H77B 0.9600 . ?
C77 H77C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C9 H9 0.9300 . ?
C55 H55 0.9300 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C33A H33D 0.9600 . ?
C33A H33E 0.9600 . ?
C33A H33F 0.9600 . ?
C35A H35D 0.9600 . ?
C35A H35E 0.9600 . ?
C35A H35F 0.9600 . ?
C34A H34D 0.9600 . ?
C34A H34E 0.9600 . ?
C34A H34F 0.9600 . ?
C73A H73D 0.9600 . ?
C73A H73E 0.9600 . ?
C73A H73F 0.9600 . ?
C72A H72D 0.9600 . ?
C72A H72E 0.9600 . ?
C72A H72F 0.9600 . ?
C74A H74D 0.9600 . ?
C74A H74E 0.9600 . ?
C74A H74F 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
N3 Er1 C3 153.15(8) . . ?
N3 Er1 C1 107.10(7) . . ?
N3 Er1 C4 134.95(7) . . ?
N3 Er1 C2 128.47(8) . . ?
N2 Er1 N3 55.39(6) . . ?
N2 Er1 C3 102.89(7) . . ?
N2 Er1 C1 67.93(7) . . ?
N2 Er1 C4 79.61(7) . . ?
N2 Er1 C2 95.18(8) . . ?
N2 Er1 C32 137.60(9) . . ?
C3 Er1 C1 46.24(9) . . ?
C3 Er1 C4 27.80(7) . . ?
C3 Er1 C2 29.10(9) . . ?
C4 Er1 C1 45.66(8) . . ?
C2 Er1 C1 27.36(8) . . ?
C2 Er1 C4 46.27(8) . . ?
C36 Er1 N3 107.64(9) . . ?
C36 Er1 N2 109.19(9) . . ?
C36 Er1 C3 93.88(10) . . ?
C36 Er1 C1 133.03(9) . . ?
C36 Er1 C4 87.37(10) . . ?
C36 Er1 C2 122.66(10) . . ?
C36 Er1 C32 106.30(10) . . ?
C32 Er1 N3 92.22(8) . . ?
C32 Er1 C3 97.04(9) . . ?
C32 Er1 C1 102.92(9) . . ?
C32 Er1 C4 124.77(9) . . ?
C32 Er1 C2 84.47(10) . . ?
N6 Er2 C43 135.75(8) . . ?
N6 Er2 C42 155.25(10) . . ?
N6 Er2 C40 108.98(9) . . ?
N6 Er2 C41 130.95(10) . . ?
N5 Er2 N6 55.30(7) . . ?
N5 Er2 C43 80.46(9) . . ?
N5 Er2 C42 104.19(9) . . ?
N5 Er2 C40 69.66(9) . . ?
N5 Er2 C41 97.09(10) . . ?
C43 Er2 C40 46.18(10) . . ?
C42 Er2 C43 27.87(9) . . ?
C42 Er2 C40 46.64(12) . . ?
C42 Er2 C41 29.17(11) . . ?
C75 Er2 N6 108.90(9) . . ?
C75 Er2 N5 116.46(9) . . ?
C75 Er2 C43 89.94(11) . . ?
C75 Er2 C42 92.27(12) . . ?
C75 Er2 C40 135.57(11) . . ?
C75 Er2 C41 120.03(12) . . ?
C71 Er2 N6 87.10(9) . . ?
C71 Er2 N5 130.49(10) . . ?
C71 Er2 C43 127.28(11) . . ?
C71 Er2 C42 100.03(12) . . ?
C71 Er2 C75 104.85(12) . . ?
C71 Er2 C40 99.39(12) . . ?
C71 Er2 C41 83.93(12) . . ?
C41 Er2 C43 46.47(10) . . ?
C41 Er2 C40 27.59(10) . . ?
C36 Si2 C38 112.50(17) . . ?
C36 Si2 C39 112.08(15) . . ?
C36 Si2 C37 112.81(18) . . ?
C39 Si2 C38 107.52(18) . . ?
C39 Si2 C37 106.5(2) . . ?
C37 Si2 C38 104.9(2) . . ?
C71 Si3 C73 107(2) . . ?
C71 Si3 C74 115.0(13) . . ?
C71 Si3 C73A 113.1(6) . . ?
C71 Si3 C72A 110.6(4) . . ?
C71 Si3 C74A 111.8(4) . . ?
C73 Si3 C74 98.8(18) . . ?
C72 Si3 C71 109.5(17) . . ?
C72 Si3 C73 114(2) . . ?
C72 Si3 C74 113(2) . . ?
C73A Si3 C72A 107.7(5) . . ?
C73A Si3 C74A 109.0(5) . . ?
C74A Si3 C72A 104.2(5) . . ?
C75 Si4 C78 109.51(18) . . ?
C75 Si4 C76 114.20(18) . . ?
C75 Si4 C77 112.0(2) . . ?
C76 Si4 C78 107.4(3) . . ?
C76 Si4 C77 105.1(2) . . ?
C77 Si4 C78 108.3(2) . . ?
C32 Si1 C35 113.0(3) . . ?
C32 Si1 C33 112.7(4) . . ?
C32 Si1 C34 110.1(3) . . ?
C32 Si1 C33A 108.1(7) . . ?
C32 Si1 C35A 113.0(5) . . ?
C32 Si1 C34A 118.2(7) . . ?
C35 Si1 C33 105.3(4) . . ?
C35 Si1 C34 108.6(4) . . ?
C34 Si1 C33 106.9(4) . . ?
C33A Si1 C35A 104.5(6) . . ?
C34A Si1 C33A 107.1(7) . . ?
C34A Si1 C35A 105.1(6) . . ?
C13 N3 Er1 96.29(14) . . ?
C13 N3 C20 123.8(2) . . ?
C20 N3 Er1 138.22(15) . . ?
C52 N6 Er2 95.77(14) . . ?
C52 N6 C59 123.4(2) . . ?
C59 N6 Er2 139.75(14) . . ?
N6 C52 N5 111.7(2) . . ?
N6 C52 C53 123.6(2) . . ?
N5 C52 C53 124.7(2) . . ?
C52 N5 Er2 97.15(14) . . ?
C52 N5 C51 128.9(2) . . ?
C51 N5 Er2 133.98(18) . . ?
N2 C12 C7 115.0(2) . . ?
N2 C12 C11 128.7(2) . . ?
C11 C12 C7 116.2(2) . . ?
C64 C59 N6 118.3(2) . . ?
C64 C59 C60 120.3(2) . . ?
C60 C59 N6 121.1(2) . . ?
C12 N2 Er1 133.59(15) . . ?
C13 N2 Er1 96.51(14) . . ?
C13 N2 C12 129.5(2) . . ?
N3 C13 N2 111.8(2) . . ?
N3 C13 C14 124.1(2) . . ?
N2 C13 C14 124.0(2) . . ?
Er1 C3 H3 109.3 . . ?
C4 C3 Er1 80.88(16) . . ?
C4 C3 H3 126.0 . . ?
C4 C3 C2 108.0(3) . . ?
C2 C3 Er1 76.74(16) . . ?
C2 C3 H3 126.0 . . ?
C1 N1 C7 125.4(2) . . ?
C4 N1 C1 109.7(2) . . ?
C4 N1 C7 123.7(2) . . ?
C59 C64 C68 122.0(2) . . ?
C63 C64 C59 119.1(3) . . ?
C63 C64 C68 118.9(2) . . ?
C15 C14 C13 120.6(2) . . ?
C15 C14 C19 119.0(2) . . ?
C19 C14 C13 120.3(2) . . ?
C20 C21 C26 122.5(2) . . ?
C22 C21 C20 118.3(3) . . ?
C22 C21 C26 119.1(3) . . ?
C21 C20 N3 118.3(2) . . ?
C21 C20 C25 120.7(2) . . ?
C25 C20 N3 120.7(2) . . ?
C54 C53 C52 120.5(3) . . ?
C58 C53 C52 120.2(2) . . ?
C58 C53 C54 119.2(3) . . ?
N1 C1 Er1 78.19(15) . . ?
N1 C1 C5 121.9(3) . . ?
C2 C1 Er1 71.01(16) . . ?
C2 C1 N1 106.6(3) . . ?
C2 C1 C5 131.5(3) . . ?
C5 C1 Er1 117.93(19) . . ?
C20 C25 C29 124.0(2) . . ?
C24 C25 C20 117.9(3) . . ?
C24 C25 C29 118.1(3) . . ?
C43 N4 C46 124.7(3) . . ?
C40 N4 C43 109.5(3) . . ?
C40 N4 C46 125.0(3) . . ?
N5 C51 C46 114.6(2) . . ?
C50 C51 N5 128.2(3) . . ?
C50 C51 C46 117.2(2) . . ?
C3 C4 Er1 71.32(15) . . ?
C3 C4 N1 107.0(3) . . ?
C3 C4 C6 131.0(3) . . ?
N1 C4 Er1 79.96(14) . . ?
N1 C4 C6 121.9(2) . . ?
C6 C4 Er1 118.09(19) . . ?
N4 C43 Er2 78.75(15) . . ?
N4 C43 C45 121.1(3) . . ?
C42 C43 Er2 72.38(18) . . ?
C42 C43 N4 107.1(3) . . ?
C42 C43 C45 131.6(4) . . ?
C45 C43 Er2 118.4(2) . . ?
C14 C15 H15 119.7 . . ?
C14 C15 C16 120.5(3) . . ?
C16 C15 H15 119.7 . . ?
C12 C7 N1 117.4(2) . . ?
C8 C7 C12 122.7(2) . . ?
C8 C7 N1 119.9(2) . . ?
Er1 C2 H2 111.0 . . ?
C3 C2 Er1 74.17(16) . . ?
C3 C2 H2 125.7 . . ?
C1 C2 Er1 81.63(16) . . ?
C1 C2 C3 108.7(3) . . ?
C1 C2 H2 125.7 . . ?
C64 C68 H68 107.8 . . ?
C64 C68 C70 110.2(2) . . ?
C64 C68 C69 112.8(2) . . ?
C70 C68 H68 107.8 . . ?
C69 C68 H68 107.8 . . ?
C69 C68 C70 110.1(3) . . ?
C51 C46 N4 117.7(2) . . ?
C47 C46 N4 119.9(3) . . ?
C47 C46 C51 122.3(3) . . ?
C64 C63 H63 119.5 . . ?
C62 C63 C64 121.1(3) . . ?
C62 C63 H63 119.5 . . ?
C59 C60 C65 124.2(2) . . ?
C61 C60 C59 117.6(3) . . ?
C61 C60 C65 118.1(3) . . ?
Er2 C42 H42 110.7 . . ?
C43 C42 Er2 79.74(18) . . ?
C43 C42 H42 126.1 . . ?
C43 C42 C41 107.8(4) . . ?
C41 C42 Er2 76.18(19) . . ?
C41 C42 H42 126.1 . . ?
Er2 C75 H75A 103.8 . . ?
Er2 C75 H75B 103.8 . . ?
Si4 C75 Er2 133.78(15) . . ?
Si4 C75 H75A 103.8 . . ?
Si4 C75 H75B 103.8 . . ?
H75A C75 H75B 105.4 . . ?
C51 C50 H50 120.1 . . ?
C51 C50 C49 119.8(3) . . ?
C49 C50 H50 120.1 . . ?
C14 C19 H19 120.0 . . ?
C14 C19 C18 119.9(3) . . ?
C18 C19 H19 120.0 . . ?
C53 C54 H54 120.2 . . ?
C55 C54 C53 119.7(3) . . ?
C55 C54 H54 120.2 . . ?
Er2 C71 H71A 104.3 . . ?
Er2 C71 H71B 104.3 . . ?
Si3 C71 Er2 131.68(17) . . ?
Si3 C71 H71A 104.3 . . ?
Si3 C71 H71B 104.3 . . ?
H71A C71 H71B 105.6 . . ?
C47 C48 H48 119.9 . . ?
C47 C48 C49 120.1(3) . . ?
C49 C48 H48 119.9 . . ?
C12 C11 H11 119.7 . . ?
C10 C11 C12 120.6(3) . . ?
C10 C11 H11 119.7 . . ?
C21 C26 H26 107.8 . . ?
C28 C26 C21 110.4(3) . . ?
C28 C26 H26 107.8 . . ?
C27 C26 C21 113.1(3) . . ?
C27 C26 H26 107.8 . . ?
C27 C26 C28 109.7(3) . . ?
Si3 C73 H73A 109.5 . . ?
Si3 C73 H73B 109.5 . . ?
Si3 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C25 C29 H29 107.6 . . ?
C25 C29 C30 111.9(3) . . ?
C25 C29 C31 110.6(3) . . ?
C30 C29 H29 107.6 . . ?
C31 C29 H29 107.6 . . ?
C31 C29 C30 111.3(3) . . ?
C46 C47 H47 120.4 . . ?
C48 C47 C46 119.1(3) . . ?
C48 C47 H47 120.4 . . ?
C21 C22 H22 119.2 . . ?
C23 C22 C21 121.7(3) . . ?
C23 C22 H22 119.2 . . ?
N4 C40 Er2 77.62(17) . . ?
N4 C40 C44 121.6(3) . . ?
C41 C40 Er2 72.01(19) . . ?
C41 C40 N4 106.7(3) . . ?
C41 C40 C44 131.7(3) . . ?
C44 C40 Er2 118.4(2) . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Si2 C38 H38A 109.5 . . ?
Si2 C38 H38B 109.5 . . ?
Si2 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C58 C57 H57 120.1 . . ?
C56 C57 H57 120.1 . . ?
C56 C57 C58 119.9(4) . . ?
Er2 C41 H41 111.8 . . ?
C42 C41 Er2 74.65(19) . . ?
C42 C41 H41 125.6 . . ?
C40 C41 Er2 80.39(19) . . ?
C40 C41 C42 108.9(3) . . ?
C40 C41 H41 125.6 . . ?
Er1 C36 H36A 104.6 . . ?
Er1 C36 H36B 104.6 . . ?
Si2 C36 Er1 130.76(15) . . ?
Si2 C36 H36A 104.6 . . ?
Si2 C36 H36B 104.6 . . ?
H36A C36 H36B 105.7 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
C7 C8 H8 120.3 . . ?
C7 C8 C9 119.4(3) . . ?
C9 C8 H8 120.3 . . ?
C19 C18 H18 119.8 . . ?
C17 C18 C19 120.3(3) . . ?
C17 C18 H18 119.8 . . ?
Si4 C78 H78A 109.5 . . ?
Si4 C78 H78B 109.5 . . ?
Si4 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
Si3 C72 H72A 109.5 . . ?
Si3 C72 H72B 109.5 . . ?
Si3 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C50 C49 H49 119.3 . . ?
C48 C49 C50 121.4(3) . . ?
C48 C49 H49 119.3 . . ?
C22 C23 H23 120.1 . . ?
C22 C23 C24 119.9(3) . . ?
C24 C23 H23 120.1 . . ?
C60 C61 H61 118.9 . . ?
C62 C61 C60 122.2(3) . . ?
C62 C61 H61 118.9 . . ?
C25 C24 H24 119.3 . . ?
C23 C24 C25 121.5(3) . . ?
C23 C24 H24 119.3 . . ?
C53 C58 C57 120.5(3) . . ?
C53 C58 H58 119.7 . . ?
C57 C58 H58 119.7 . . ?
C15 C16 H16 120.1 . . ?
C17 C16 C15 119.9(3) . . ?
C17 C16 H16 120.1 . . ?
Er1 C32 H32A 105.6 . . ?
Er1 C32 H32B 105.6 . . ?
Si1 C32 Er1 126.72(15) . . ?
Si1 C32 H32A 105.6 . . ?
Si1 C32 H32B 105.6 . . ?
H32A C32 H32B 106.1 . . ?
C60 C65 C66 110.8(3) . . ?
C60 C65 H65 107.9 . . ?
C60 C65 C67 112.3(3) . . ?
C66 C65 H65 107.9 . . ?
C67 C65 C66 109.7(3) . . ?
C67 C65 H65 107.9 . . ?
C11 C10 H10 119.1 . . ?
C9 C10 C11 121.7(3) . . ?
C9 C10 H10 119.1 . . ?
C40 C44 H44A 109.5 . . ?
C40 C44 H44B 109.5 . . ?
C40 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C18 C17 H17 119.8 . . ?
C16 C17 C18 120.3(3) . . ?
C16 C17 H17 119.8 . . ?
C1 C5 H5A 109.5 . . ?
C1 C5 H5B 109.5 . . ?
C1 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C57 C56 H56 119.8 . . ?
C57 C56 C55 120.4(3) . . ?
C55 C56 H56 119.8 . . ?
Si4 C76 H76A 109.5 . . ?
Si4 C76 H76B 109.5 . . ?
Si4 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C63 C62 H62 120.1 . . ?
C61 C62 C63 119.7(3) . . ?
C61 C62 H62 120.1 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 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 C70 H70A 109.5 . . ?
C68 C70 H70B 109.5 . . ?
C68 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
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 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Si2 C39 H39A 109.5 . . ?
Si2 C39 H39B 109.5 . . ?
Si2 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
Si3 C74 H74A 109.5 . . ?
Si3 C74 H74B 109.5 . . ?
Si3 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
Si4 C77 H77A 109.5 . . ?
Si4 C77 H77B 109.5 . . ?
Si4 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 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 . . ?
C8 C9 H9 120.3 . . ?
C10 C9 C8 119.4(3) . . ?
C10 C9 H9 120.3 . . ?
C54 C55 H55 119.9 . . ?
C56 C55 C54 120.2(3) . . ?
C56 C55 H55 119.9 . . ?
Si2 C37 H37A 109.5 . . ?
Si2 C37 H37B 109.5 . . ?
Si2 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si1 C33 H33A 109.5 . . ?
Si1 C33 H33B 109.5 . . ?
Si1 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Si1 C34 H34A 109.5 . . ?
Si1 C34 H34B 109.5 . . ?
Si1 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Si1 C33A H33D 109.5 . . ?
Si1 C33A H33E 109.5 . . ?
Si1 C33A H33F 109.5 . . ?
H33D C33A H33E 109.5 . . ?
H33D C33A H33F 109.5 . . ?
H33E C33A H33F 109.5 . . ?
Si1 C35A H35D 109.5 . . ?
Si1 C35A H35E 109.5 . . ?
Si1 C35A H35F 109.5 . . ?
H35D C35A H35E 109.5 . . ?
H35D C35A H35F 109.5 . . ?
H35E C35A H35F 109.5 . . ?
Si1 C34A H34D 109.5 . . ?
Si1 C34A H34E 109.5 . . ?
Si1 C34A H34F 109.5 . . ?
H34D C34A H34E 109.5 . . ?
H34D C34A H34F 109.5 . . ?
H34E C34A H34F 109.5 . . ?
Si3 C73A H73D 109.5 . . ?
Si3 C73A H73E 109.5 . . ?
Si3 C73A H73F 109.5 . . ?
H73D C73A H73E 109.5 . . ?
H73D C73A H73F 109.5 . . ?
H73E C73A H73F 109.5 . . ?
Si3 C72A H72D 109.5 . . ?
Si3 C72A H72E 109.5 . . ?
Si3 C72A H72F 109.5 . . ?
H72D C72A H72E 109.5 . . ?
H72D C72A H72F 109.5 . . ?
H72E C72A H72F 109.5 . . ?
Si3 C74A H74D 109.5 . . ?
Si3 C74A H74E 109.5 . . ?
Si3 C74A H74F 109.5 . . ?
H74D C74A H74E 109.5 . . ?
H74D C74A H74F 109.5 . . ?
H74E C74A H74F 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
Er1 N3 C13 N2 -0.2(2) . . . . ?
Er1 N3 C13 C14 -178.4(2) . . . . ?
Er1 N3 C20 C21 -77.4(3) . . . . ?
Er1 N3 C20 C25 96.0(3) . . . . ?
Er1 N2 C13 N3 0.2(2) . . . . ?
Er1 N2 C13 C14 178.4(2) . . . . ?
Er1 C3 C4 N1 72.80(17) . . . . ?
Er1 C3 C4 C6 -111.4(3) . . . . ?
Er1 C3 C2 C1 -75.2(2) . . . . ?
Er1 C1 C2 C3 70.1(2) . . . . ?
Er2 N6 C52 N5 2.0(2) . . . . ?
Er2 N6 C52 C53 -176.6(2) . . . . ?
Er2 N6 C59 C64 -82.1(3) . . . . ?
Er2 N6 C59 C60 91.8(3) . . . . ?
Er2 N5 C51 C46 -23.3(4) . . . . ?
Er2 N5 C51 C50 153.4(2) . . . . ?
Er2 C43 C42 C41 -71.7(2) . . . . ?
Er2 C42 C41 C40 -73.9(2) . . . . ?
Er2 C40 C41 C42 70.0(2) . . . . ?
N3 C13 C14 C15 126.0(3) . . . . ?
N3 C13 C14 C19 -54.9(4) . . . . ?
N3 C20 C25 C29 1.4(4) . . . . ?
N3 C20 C25 C24 -175.2(3) . . . . ?
N6 C52 N5 Er2 -2.0(2) . . . . ?
N6 C52 N5 C51 176.7(2) . . . . ?
N6 C52 C53 C54 121.8(3) . . . . ?
N6 C52 C53 C58 -59.3(4) . . . . ?
N6 C59 C64 C68 -0.4(3) . . . . ?
N6 C59 C64 C63 176.6(2) . . . . ?
N6 C59 C60 C61 -176.3(2) . . . . ?
N6 C59 C60 C65 1.6(4) . . . . ?
C52 N6 C59 C64 113.1(3) . . . . ?
C52 N6 C59 C60 -73.0(3) . . . . ?
C52 N5 C51 C46 158.6(3) . . . . ?
C52 N5 C51 C50 -24.8(4) . . . . ?
C52 C53 C54 C55 179.7(3) . . . . ?
C52 C53 C58 C57 -178.7(3) . . . . ?
N5 C52 C53 C54 -56.6(4) . . . . ?
N5 C52 C53 C58 122.3(3) . . . . ?
N5 C51 C46 N4 0.7(4) . . . . ?
N5 C51 C46 C47 178.3(3) . . . . ?
N5 C51 C50 C49 -178.2(3) . . . . ?
C12 N2 C13 N3 173.9(2) . . . . ?
C12 N2 C13 C14 -7.9(4) . . . . ?
C12 C7 C8 C9 -0.7(5) . . . . ?
C12 C11 C10 C9 0.4(6) . . . . ?
C59 N6 C52 N5 172.2(2) . . . . ?
C59 N6 C52 C53 -6.4(4) . . . . ?
C59 C64 C68 C70 112.5(3) . . . . ?
C59 C64 C68 C69 -124.0(3) . . . . ?
C59 C64 C63 C62 -0.7(4) . . . . ?
C59 C60 C61 C62 0.5(4) . . . . ?
C59 C60 C65 C66 -112.3(3) . . . . ?
C59 C60 C65 C67 124.6(3) . . . . ?
N2 C12 C7 N1 2.3(4) . . . . ?
N2 C12 C7 C8 178.5(3) . . . . ?
N2 C12 C11 C10 -177.8(3) . . . . ?
N2 C13 C14 C15 -52.0(4) . . . . ?
N2 C13 C14 C19 127.2(3) . . . . ?
C13 N3 C20 C21 121.3(3) . . . . ?
C13 N3 C20 C25 -65.3(3) . . . . ?
C13 C14 C15 C16 -179.9(3) . . . . ?
C13 C14 C19 C18 -179.1(3) . . . . ?
N1 C1 C2 Er1 -70.82(18) . . . . ?
N1 C1 C2 C3 -0.7(3) . . . . ?
N1 C7 C8 C9 175.4(3) . . . . ?
C64 C59 C60 C61 -2.6(4) . . . . ?
C64 C59 C60 C65 175.3(3) . . . . ?
C64 C63 C62 C61 -1.4(5) . . . . ?
C14 C15 C16 C17 -1.3(5) . . . . ?
C14 C19 C18 C17 -0.7(5) . . . . ?
C21 C20 C25 C29 174.7(3) . . . . ?
C21 C20 C25 C24 -1.9(4) . . . . ?
C21 C22 C23 C24 0.3(6) . . . . ?
C20 N3 C13 N2 167.4(2) . . . . ?
C20 N3 C13 C14 -10.8(4) . . . . ?
C20 C21 C26 C28 111.9(3) . . . . ?
C20 C21 C26 C27 -124.7(3) . . . . ?
C20 C21 C22 C23 -2.1(5) . . . . ?
C20 C25 C29 C30 132.7(3) . . . . ?
C20 C25 C29 C31 -102.5(3) . . . . ?
C20 C25 C24 C23 0.1(5) . . . . ?
C53 C52 N5 Er2 176.5(2) . . . . ?
C53 C52 N5 C51 -4.8(4) . . . . ?
C53 C54 C55 C56 -0.7(6) . . . . ?
C1 N1 C4 Er1 66.26(18) . . . . ?
C1 N1 C4 C3 -0.5(3) . . . . ?
C1 N1 C4 C6 -176.8(2) . . . . ?
C1 N1 C7 C12 -70.2(3) . . . . ?
C1 N1 C7 C8 113.5(3) . . . . ?
N4 C43 C42 Er2 71.8(2) . . . . ?
N4 C43 C42 C41 0.1(3) . . . . ?
N4 C46 C47 C48 177.4(3) . . . . ?
N4 C40 C41 Er2 -70.6(2) . . . . ?
N4 C40 C41 C42 -0.6(4) . . . . ?
C51 C46 C47 C48 -0.1(5) . . . . ?
C51 C50 C49 C48 1.0(5) . . . . ?
C4 C3 C2 Er1 75.6(2) . . . . ?
C4 C3 C2 C1 0.4(3) . . . . ?
C4 N1 C1 Er1 -65.04(17) . . . . ?
C4 N1 C1 C2 0.8(3) . . . . ?
C4 N1 C1 C5 179.3(2) . . . . ?
C4 N1 C7 C12 96.0(3) . . . . ?
C4 N1 C7 C8 -80.3(4) . . . . ?
C43 N4 C46 C51 96.6(3) . . . . ?
C43 N4 C46 C47 -81.0(4) . . . . ?
C43 N4 C40 Er2 -66.07(19) . . . . ?
C43 N4 C40 C41 0.6(3) . . . . ?
C43 N4 C40 C44 178.0(3) . . . . ?
C43 C42 C41 Er2 74.2(2) . . . . ?
C43 C42 C41 C40 0.3(4) . . . . ?
C15 C14 C19 C18 0.0(4) . . . . ?
C15 C16 C17 C18 0.6(6) . . . . ?
C7 C12 N2 Er1 -29.2(3) . . . . ?
C7 C12 N2 C13 159.5(2) . . . . ?
C7 C12 C11 C10 -1.9(4) . . . . ?
C7 N1 C1 Er1 102.8(2) . . . . ?
C7 N1 C1 C2 168.6(2) . . . . ?
C7 N1 C1 C5 -12.9(4) . . . . ?
C7 N1 C4 Er1 -101.8(2) . . . . ?
C7 N1 C4 C3 -168.6(2) . . . . ?
C7 N1 C4 C6 15.1(4) . . . . ?
C7 C8 C9 C10 -0.9(6) . . . . ?
C2 C3 C4 Er1 -72.7(2) . . . . ?
C2 C3 C4 N1 0.1(3) . . . . ?
C2 C3 C4 C6 175.9(3) . . . . ?
C68 C64 C63 C62 176.3(3) . . . . ?
C46 N4 C43 Er2 -103.3(2) . . . . ?
C46 N4 C43 C42 -170.7(2) . . . . ?
C46 N4 C43 C45 13.3(4) . . . . ?
C46 N4 C40 Er2 104.2(2) . . . . ?
C46 N4 C40 C41 170.9(3) . . . . ?
C46 N4 C40 C44 -11.8(4) . . . . ?
C46 C51 C50 C49 -1.6(4) . . . . ?
C63 C64 C68 C70 -64.5(3) . . . . ?
C63 C64 C68 C69 59.1(3) . . . . ?
C60 C59 C64 C68 -174.2(2) . . . . ?
C60 C59 C64 C63 2.7(4) . . . . ?
C60 C61 C62 C63 1.5(5) . . . . ?
C50 C51 C46 N4 -176.3(3) . . . . ?
C50 C51 C46 C47 1.2(4) . . . . ?
C19 C14 C15 C16 1.0(4) . . . . ?
C19 C18 C17 C16 0.4(6) . . . . ?
C54 C53 C58 C57 0.2(5) . . . . ?
C11 C12 N2 Er1 146.7(2) . . . . ?
C11 C12 N2 C13 -24.6(4) . . . . ?
C11 C12 C7 N1 -174.1(2) . . . . ?
C11 C12 C7 C8 2.1(4) . . . . ?
C11 C10 C9 C8 1.1(6) . . . . ?
C26 C21 C20 N3 -1.9(4) . . . . ?
C26 C21 C20 C25 -175.4(2) . . . . ?
C26 C21 C22 C23 176.2(3) . . . . ?
C73 Si3 C71 Er2 -44(2) . . . . ?
C29 C25 C24 C23 -176.7(3) . . . . ?
C47 C48 C49 C50 0.2(6) . . . . ?
C22 C21 C20 N3 176.3(2) . . . . ?
C22 C21 C20 C25 2.9(4) . . . . ?
C22 C21 C26 C28 -66.3(4) . . . . ?
C22 C21 C26 C27 57.1(4) . . . . ?
C22 C23 C24 C25 0.7(6) . . . . ?
C40 N4 C43 Er2 67.0(2) . . . . ?
C40 N4 C43 C42 -0.4(3) . . . . ?
C40 N4 C43 C45 -176.5(3) . . . . ?
C40 N4 C46 C51 -72.2(4) . . . . ?
C40 N4 C46 C47 110.2(3) . . . . ?
C38 Si2 C36 Er1 119.6(2) . . . . ?
C57 C56 C55 C54 -0.6(7) . . . . ?
C78 Si4 C75 Er2 -13.7(3) . . . . ?
C72 Si3 C71 Er2 80(2) . . . . ?
C49 C48 C47 C46 -0.6(5) . . . . ?
C61 C60 C65 C66 65.6(4) . . . . ?
C61 C60 C65 C67 -57.5(4) . . . . ?
C24 C25 C29 C30 -50.7(4) . . . . ?
C24 C25 C29 C31 74.1(4) . . . . ?
C58 C53 C54 C55 0.8(5) . . . . ?
C58 C57 C56 C55 1.6(7) . . . . ?
C65 C60 C61 C62 -177.5(3) . . . . ?
C44 C40 C41 Er2 112.4(4) . . . . ?
C44 C40 C41 C42 -177.6(3) . . . . ?
C5 C1 C2 Er1 110.9(3) . . . . ?
C5 C1 C2 C3 -179.0(3) . . . . ?
C56 C57 C58 C53 -1.4(6) . . . . ?
C76 Si4 C75 Er2 -134.2(3) . . . . ?
C35 Si1 C32 Er1 50.9(6) . . . . ?
C39 Si2 C36 Er1 -1.8(3) . . . . ?
C74 Si3 C71 Er2 -152(3) . . . . ?
C77 Si4 C75 Er2 106.5(3) . . . . ?
C45 C43 C42 Er2 -112.7(3) . . . . ?
C45 C43 C42 C41 175.5(3) . . . . ?
C37 Si2 C36 Er1 -122.0(2) . . . . ?
C33 Si1 C32 Er1 170.1(5) . . . . ?
C34 Si1 C32 Er1 -70.7(6) . . . . ?
C33A Si1 C32 Er1 78.1(8) . . . . ?
C35A Si1 C32 Er1 -37.0(10) . . . . ?
C34A Si1 C32 Er1 -160.2(10) . . . . ?
C73A Si3 C71 Er2 -55.8(6) . . . . ?
C72A Si3 C71 Er2 65.1(6) . . . . ?
C74A Si3 C71 Er2 -179.3(7) . . . . ?

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

data_complex6
_database_code_depnum_ccdc_archive 'CCDC 2067416'
loop_
_audit_author_name
_audit_author_address
'Liping Guo'
;Bengbu University
China
;
_audit_update_record             
;
2021-12-15 deposited with the CCDC.	2021-12-20 downloaded from the CCDC.
;
_audit_creation_date             2021-12-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C39 H56 N3 Si2 Y, 0.5(C6 H14)'
_chemical_formula_sum            'C42 H63 N3 Si2 Y'
_chemical_formula_weight         755.04
_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'
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           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                   13.872(2)
_cell_length_b                   17.623(2)
_cell_length_c                   36.834(6)
_cell_angle_alpha                90
_cell_angle_beta                 91.546(4)
_cell_angle_gamma                90
_cell_volume                     9001(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9050
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      24.099
_cell_measurement_theta_min      2.473
_shelx_estimated_absorpt_T_max   0.770
_shelx_estimated_absorpt_T_min   0.609
_exptl_absorpt_coefficient_mu    1.378
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5203
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1366 before and 0.0882 after correction.
The Ratio of minimum to maximum transmission is 0.6978.
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    1.114
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3224
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1292
_diffrn_reflns_av_unetI/netI     0.0709
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            145200
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.221
_diffrn_reflns_theta_min         2.151
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5856
_reflns_number_total             10965
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       'Bruker D8 Venture diffractrometer'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.869
_refine_diff_density_min         -0.601
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       0.00064(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     425
_refine_ls_number_reflns         10965
_refine_ls_number_restraints     64
_refine_ls_R_factor_all          0.1717
_refine_ls_R_factor_gt           0.0992
_refine_ls_restrained_S_all      1.058
_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)+(0.0580P)²+91.5060P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2444
_refine_ls_wR_factor_ref         0.2766
_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
 C31-C29 = C30-C29 = C26-C21
 1.54 with sigma of 0.01
 C1A-C1B = C1B-C1C = C1C-C1D = C1D-C1E = C1E-C1F
 1.52 with sigma of 0.02
 C1A-C1C = C1D-C1F
 2.53 with sigma of 0.04
 C1B-C1D = C1C-C1E
 2.54 with sigma of 0.04
 C1A-C1B \\sim C1B-C1C \\sim C1C-C1D \\sim C1D-C1E \\sim C1E-C1F
 with sigma of 0.02
 C1A-C1C \\sim C1C-C1E \\sim C1B-C1D \\sim C1D-C1F
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(C1A) \\sim Ueq, Uanis(C1B) \\sim Ueq, Uanis(C1C) \\sim Ueq, Uanis(C1E)
\\sim Ueq, Uanis(C1D) \\sim Ueq, Uanis(C1F) \\sim Ueq: with sigma of 0.004 and
sigma for terminal atoms of 0.008
4. Others
 Fixed Sof: C1A(0.5) H1AA(0.5) H1AB(0.5) H1AC(0.5) C1B(0.5) H1BA(0.5)
 H1BB(0.5) C1C(0.5) H1CA(0.5) H1CB(0.5) C1D(0.5) H1DA(0.5) H1DB(0.5) C1E(0.5)
 H1EA(0.5) H1EB(0.5) C1F(0.5) H1FA(0.5) H1FB(0.5) H1FC(0.5)
5.a Riding coordinates:
 C1A(H1AA,H1AB,H1AC), C1F(H1FA,H1FB,H1FC)
5.b Ternary CH refined with riding coordinates:
 C2(H2), C3(H3), C26(H26), C29(H29)
5.c Secondary CH2 refined with riding coordinates:
 C32(H32A,H32B), C36(H36A,H36B), C1B(H1BA,H1BB), C1C(H1CA,H1CB), C1D(H1DA,
 H1DB), C1E(H1EA,H1EB)
5.d Me refined with riding coordinates:
 C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C),
 C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C33(H33A,H33B,H33C), C34(H34A,H34B,
 H34C), C35(H35A,H35B,H35C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C39(H39A,
 H39B,H39C)
5.e Aromatic/amide H refined with riding coordinates:
 C11(H11), C10(H10), C9(H9), C8(H8), C16(H16), C15(H15), C19(H19), C18(H18),
 C17(H17), C22(H22), C24(H24), C23(H23)
5.f Fitted hexagon refined as free rotating group:
 C11(C10,C9,C8,C7,C12), C16(C15,C14,C19,C18,C17), C22(C21,C20,C25,C24,C23)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Y1 Y 0.45121(5) 0.27147(4) 0.13459(2) 0.0633(3) Uani 1 1 d . . . . .
Si1 Si 0.61682(19) 0.14067(15) 0.18698(7) 0.0788(7) Uani 1 1 d . . . . .
Si2 Si 0.41869(18) 0.17403(15) 0.04191(7) 0.0760(7) Uani 1 1 d . . . . .
N1 N 0.2436(4) 0.3220(4) 0.14636(19) 0.0725(18) Uani 1 1 d . . . . .
N2 N 0.3819(4) 0.3828(3) 0.10791(16) 0.0601(15) Uani 1 1 d . . . . .
N3 N 0.5413(4) 0.3791(3) 0.11374(16) 0.0548(14) Uani 1 1 d . . . . .
C1 C 0.2446(6) 0.2451(6) 0.1423(3) 0.086(3) Uani 1 1 d . . . . .
C2 C 0.2942(7) 0.2140(7) 0.1716(3) 0.099(3) Uani 1 1 d . . . . .
H2 H 0.287901 0.161423 0.179853 0.119 Uiso 1 1 calc R U . . .
C3 C 0.3240(6) 0.2768(7) 0.1942(3) 0.090(3) Uani 1 1 d . . . . .
H3 H 0.344219 0.272669 0.219791 0.108 Uiso 1 1 calc R U . . .
C4 C 0.2909(6) 0.3401(5) 0.1782(2) 0.074(2) Uani 1 1 d . . . . .
C5 C 0.1917(7) 0.2061(5) 0.1106(3) 0.104(3) Uani 1 1 d . . . . .
H5A H 0.200736 0.152215 0.112327 0.156 Uiso 1 1 calc R U . . .
H5B H 0.124153 0.217648 0.111257 0.156 Uiso 1 1 calc R U . . .
H5C H 0.216983 0.223982 0.088100 0.156 Uiso 1 1 calc R U . . .
C6 C 0.3003(7) 0.4216(5) 0.1905(2) 0.088(3) Uani 1 1 d . . . . .
H6A H 0.268631 0.454147 0.173057 0.132 Uiso 1 1 calc R U . . .
H6B H 0.270967 0.427414 0.213665 0.132 Uiso 1 1 calc R U . . .
H6C H 0.367317 0.434912 0.192672 0.132 Uiso 1 1 calc R U . . .
C11 C 0.2620(3) 0.4565(3) 0.06990(13) 0.074(2) Uani 1 1 d G . . . .
H11 H 0.309598 0.477308 0.055652 0.089 Uiso 1 1 calc R U . . .
C10 C 0.1658(4) 0.4751(3) 0.06328(15) 0.091(3) Uani 1 1 d G . . . .
H10 H 0.148997 0.508489 0.044588 0.110 Uiso 1 1 calc R U . . .
C9 C 0.0947(3) 0.4440(4) 0.08458(17) 0.106(4) Uani 1 1 d G . . . .
H9 H 0.030312 0.456478 0.080145 0.127 Uiso 1 1 calc R U . . .
C8 C 0.1198(3) 0.3941(4) 0.11251(16) 0.095(3) Uani 1 1 d G . . . .
H8 H 0.072227 0.373286 0.126764 0.114 Uiso 1 1 calc R U . . .
C7 C 0.2160(3) 0.3755(3) 0.11914(13) 0.068(2) Uani 1 1 d G . . . .
C12 C 0.2871(2) 0.4066(3) 0.09784(14) 0.0606(18) Uani 1 1 d G . . . .
C13 C 0.4649(5) 0.4193(4) 0.10311(18) 0.0536(16) Uani 1 1 d . . . . .
C16 C 0.4304(4) 0.6305(3) 0.09106(18) 0.093(3) Uani 1 1 d G . . . .
H16 H 0.400000 0.670600 0.102468 0.112 Uiso 1 1 calc R U . . .
C15 C 0.4259(4) 0.5578(3) 0.10564(13) 0.076(2) Uani 1 1 d G . . . .
H15 H 0.392452 0.549395 0.126810 0.091 Uiso 1 1 calc R U . . .
C14 C 0.4714(3) 0.4978(2) 0.08860(13) 0.0600(18) Uani 1 1 d G . . . .
C19 C 0.5214(4) 0.5105(3) 0.05696(13) 0.075(2) Uani 1 1 d G . . . .
H19 H 0.551858 0.470309 0.045555 0.090 Uiso 1 1 calc R U . . .
C18 C 0.5259(4) 0.5831(4) 0.04238(14) 0.093(3) Uani 1 1 d G . . . .
H18 H 0.559407 0.591513 0.021213 0.112 Uiso 1 1 calc R U . . .
C17 C 0.4805(4) 0.6431(3) 0.05943(18) 0.100(3) Uani 1 1 d G . . . .
H17 H 0.483479 0.691659 0.049669 0.120 Uiso 1 1 calc R U . . .
C22 C 0.7963(3) 0.4224(4) 0.09470(15) 0.086(3) Uani 1 1 d G . . . .
H22 H 0.841649 0.410399 0.077458 0.103 Uiso 1 1 calc R U . . .
C21 C 0.7028(3) 0.3945(3) 0.09105(12) 0.070(2) Uani 1 1 d DG . . . .
C20 C 0.6351(2) 0.4123(3) 0.11682(13) 0.0574(17) Uani 1 1 d G . . . .
C25 C 0.6608(3) 0.4581(3) 0.14625(12) 0.068(2) Uani 1 1 d G . . . .
C24 C 0.7543(4) 0.4860(3) 0.14991(14) 0.090(3) Uani 1 1 d G . . . .
H24 H 0.771500 0.516623 0.169596 0.108 Uiso 1 1 calc R U . . .
C23 C 0.8220(3) 0.4681(4) 0.12413(17) 0.100(3) Uani 1 1 d G . . . .
H23 H 0.884592 0.486789 0.126578 0.120 Uiso 1 1 calc R U . . .
C26 C 0.6820(6) 0.3410(5) 0.0594(2) 0.083(2) Uani 1 1 d D . . . .
H26 H 0.611987 0.333706 0.057901 0.099 Uiso 1 1 calc R U . . .
C27 C 0.7122(7) 0.3737(8) 0.0225(3) 0.124(4) Uani 1 1 d . . . . .
H27A H 0.682982 0.422614 0.018886 0.186 Uiso 1 1 calc R U . . .
H27B H 0.781104 0.378730 0.022330 0.186 Uiso 1 1 calc R U . . .
H27C H 0.691293 0.340148 0.003322 0.186 Uiso 1 1 calc R U . . .
C28 C 0.7268(9) 0.2634(6) 0.0662(4) 0.126(4) Uani 1 1 d . . . . .
H28A H 0.712553 0.230897 0.045865 0.188 Uiso 1 1 calc R U . . .
H28B H 0.795384 0.268622 0.069360 0.188 Uiso 1 1 calc R U . . .
H28C H 0.700672 0.241732 0.087750 0.188 Uiso 1 1 calc R U . . .
C29 C 0.5905(6) 0.4761(5) 0.1763(2) 0.080(2) Uani 1 1 d D . . . .
H29 H 0.527019 0.456217 0.168766 0.096 Uiso 1 1 calc R U . . .
C30 C 0.5803(8) 0.5625(5) 0.1824(3) 0.107(3) Uani 1 1 d D . . . .
H30A H 0.562103 0.586634 0.159839 0.160 Uiso 1 1 calc R U . . .
H30B H 0.531696 0.571763 0.199900 0.160 Uiso 1 1 calc R U . . .
H30C H 0.640774 0.582799 0.191149 0.160 Uiso 1 1 calc R U . . .
C31 C 0.6193(9) 0.4396(6) 0.2124(2) 0.117(4) Uani 1 1 d D . . . .
H31A H 0.572928 0.452564 0.230241 0.175 Uiso 1 1 calc R U . . .
H31B H 0.621287 0.385441 0.209552 0.175 Uiso 1 1 calc R U . . .
H31C H 0.681786 0.457649 0.220123 0.175 Uiso 1 1 calc R U . . .
C32 C 0.5706(7) 0.2370(5) 0.1805(2) 0.083(2) Uani 1 1 d . . . . .
H32A H 0.626269 0.268984 0.176523 0.100 Uiso 1 1 calc R U . . .
H32B H 0.544879 0.252421 0.203590 0.100 Uiso 1 1 calc R U . . .
C33 C 0.6964(9) 0.1145(7) 0.1491(3) 0.127(4) Uani 1 1 d . . . . .
H33A H 0.720168 0.063857 0.152753 0.191 Uiso 1 1 calc R U . . .
H33B H 0.660290 0.116949 0.126493 0.191 Uiso 1 1 calc R U . . .
H33C H 0.749630 0.149194 0.148428 0.191 Uiso 1 1 calc R U . . .
C34 C 0.6877(9) 0.1241(7) 0.2302(3) 0.132(4) Uani 1 1 d . . . . .
H34A H 0.708855 0.072271 0.231212 0.198 Uiso 1 1 calc R U . . .
H34B H 0.742812 0.157114 0.231088 0.198 Uiso 1 1 calc R U . . .
H34C H 0.647881 0.134497 0.250546 0.198 Uiso 1 1 calc R U . . .
C35 C 0.5161(10) 0.0683(6) 0.1871(3) 0.134(5) Uani 1 1 d . . . . .
H35A H 0.542932 0.018509 0.190532 0.201 Uiso 1 1 calc R U . . .
H35B H 0.473471 0.079471 0.206464 0.201 Uiso 1 1 calc R U . . .
H35C H 0.480919 0.070181 0.164305 0.201 Uiso 1 1 calc R U . . .
C36 C 0.4577(7) 0.1765(5) 0.0899(2) 0.084(2) Uani 1 1 d . . . . .
H36A H 0.525337 0.162531 0.089637 0.100 Uiso 1 1 calc R U . . .
H36B H 0.425163 0.133595 0.100609 0.100 Uiso 1 1 calc R U . . .
C37 C 0.3182(8) 0.1080(6) 0.0335(3) 0.113(4) Uani 1 1 d . . . . .
H37A H 0.300235 0.108542 0.008114 0.169 Uiso 1 1 calc R U . . .
H37B H 0.337641 0.057633 0.040429 0.169 Uiso 1 1 calc R U . . .
H37C H 0.264032 0.123166 0.047454 0.169 Uiso 1 1 calc R U . . .
C38 C 0.3778(8) 0.2688(6) 0.0264(3) 0.100(3) Uani 1 1 d . . . . .
H38A H 0.357767 0.266230 0.001239 0.150 Uiso 1 1 calc R U . . .
H38B H 0.324602 0.285052 0.040581 0.150 Uiso 1 1 calc R U . . .
H38C H 0.429847 0.304452 0.029186 0.150 Uiso 1 1 calc R U . . .
C39 C 0.5169(8) 0.1446(9) 0.0100(3) 0.150(6) Uani 1 1 d . . . . .
H39A H 0.491708 0.144497 -0.014478 0.226 Uiso 1 1 calc R U . . .
H39B H 0.569662 0.179738 0.012118 0.226 Uiso 1 1 calc R U . . .
H39C H 0.539206 0.094602 0.016366 0.226 Uiso 1 1 calc R U . . .
C1A C 1.114(4) 0.303(4) 0.3097(16) 0.31(3) Uani 0.5 1 d D U P A -1
H1AA H 1.182709 0.307440 0.311399 0.461 Uiso 0.5 1 d R U P A -1
H1AB H 1.095979 0.251810 0.304489 0.461 Uiso 0.5 1 d R U P A -1
H1AC H 1.086859 0.318430 0.332379 0.461 Uiso 0.5 1 d R U P A -1
C1B C 1.086(4) 0.348(3) 0.2761(13) 0.34(3) Uani 0.5 1 d D U P A -1
H1BA H 1.119864 0.328151 0.255507 0.414 Uiso 0.5 1 calc R U P A -1
H1BB H 1.105230 0.400738 0.279431 0.414 Uiso 0.5 1 calc R U P A -1
C1C C 0.978(4) 0.345(3) 0.2683(11) 0.37(4) Uani 0.5 1 d D U P A -1
H1CA H 0.957089 0.391361 0.256781 0.446 Uiso 0.5 1 calc R U P A -1
H1CB H 0.944895 0.339448 0.290971 0.446 Uiso 0.5 1 calc R U P A -1
C1D C 0.952(3) 0.278(3) 0.2437(11) 0.35(3) Uani 0.5 1 d D U P A -1
H1DA H 0.882774 0.275377 0.240402 0.415 Uiso 0.5 1 calc R U P A -1
H1DB H 0.974240 0.231303 0.255025 0.415 Uiso 0.5 1 calc R U P A -1
C1E C 0.998(3) 0.287(3) 0.2071(13) 0.33(3) Uani 0.5 1 d D U P A -1
H1EA H 1.014620 0.340092 0.203371 0.400 Uiso 0.5 1 calc R U P A -1
H1EB H 1.057712 0.257979 0.206854 0.400 Uiso 0.5 1 calc R U P A -1
C1F C 0.932(4) 0.261(4) 0.1767(12) 0.34(4) Uani 0.5 1 d D U P A -1
H1FA H 0.881422 0.226854 0.184092 0.503 Uiso 0.5 1 d R U P A -1
H1FB H 0.964492 0.238834 0.156642 0.503 Uiso 0.5 1 d R U P A -1
H1FC H 0.903852 0.308394 0.169542 0.503 Uiso 0.5 1 d 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 N2 2.385(6) . ?
Y1 N3 2.408(5) . ?
Y1 C1 2.924(8) . ?
Y1 C2 2.790(8) . ?
Y1 C3 2.855(8) . ?
Y1 C4 3.030(9) . ?
Y1 C32 2.413(8) . ?
Y1 C36 2.350(8) . ?
Si1 C32 1.828(9) . ?
Si1 C33 1.861(10) . ?
Si1 C34 1.872(10) . ?
Si1 C35 1.891(11) . ?
Si2 C36 1.836(8) . ?
Si2 C37 1.837(10) . ?
Si2 C38 1.851(10) . ?
Si2 C39 1.895(11) . ?
N1 C1 1.363(11) . ?
N1 C4 1.367(10) . ?
N1 C7 1.421(8) . ?
N2 C12 1.419(6) . ?
N2 C13 1.336(8) . ?
N3 C13 1.325(8) . ?
N3 C20 1.429(6) . ?
C1 C2 1.376(13) . ?
C1 C5 1.528(13) . ?
C2 H2 0.9800 . ?
C2 C3 1.439(14) . ?
C3 H3 0.9800 . ?
C3 C4 1.336(13) . ?
C4 C6 1.511(12) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C11 H11 0.9300 . ?
C11 C10 1.3900 . ?
C11 C12 1.3900 . ?
C10 H10 0.9300 . ?
C10 C9 1.3900 . ?
C9 H9 0.9300 . ?
C9 C8 1.3900 . ?
C8 H8 0.9300 . ?
C8 C7 1.3900 . ?
C7 C12 1.3900 . ?
C13 C14 1.488(8) . ?
C16 H16 0.9300 . ?
C16 C15 1.3900 . ?
C16 C17 1.3900 . ?
C15 H15 0.9300 . ?
C15 C14 1.3900 . ?
C14 C19 1.3900 . ?
C19 H19 0.9300 . ?
C19 C18 1.3900 . ?
C18 H18 0.9300 . ?
C18 C17 1.3900 . ?
C17 H17 0.9300 . ?
C22 H22 0.9300 . ?
C22 C21 1.3900 . ?
C22 C23 1.3900 . ?
C21 C20 1.3900 . ?
C21 C26 1.521(7) . ?
C20 C25 1.3900 . ?
C25 C24 1.3900 . ?
C25 C29 1.527(9) . ?
C24 H24 0.9300 . ?
C24 C23 1.3900 . ?
C23 H23 0.9300 . ?
C26 H26 0.9800 . ?
C26 C27 1.545(13) . ?
C26 C28 1.520(13) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29 0.9800 . ?
C29 C30 1.547(8) . ?
C29 C31 1.521(8) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C1A H1AA 0.9603 . ?
C1A H1AB 0.9597 . ?
C1A H1AC 0.9601 . ?
C1A C1B 1.510(13) . ?
C1B H1BA 0.9700 . ?
C1B H1BB 0.9700 . ?
C1B C1C 1.515(13) . ?
C1C H1CA 0.9700 . ?
C1C H1CB 0.9700 . ?
C1C C1D 1.515(13) . ?
C1D H1DA 0.9700 . ?
C1D H1DB 0.9700 . ?
C1D C1E 1.517(13) . ?
C1E H1EA 0.9700 . ?
C1E H1EB 0.9700 . ?
C1E C1F 1.509(14) . ?
C1F H1FA 0.9601 . ?
C1F H1FB 0.9601 . ?
C1F H1FC 0.9598 . ?

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
N2 Y1 N3 55.11(18) . . ?
N2 Y1 C1 77.6(3) . . ?
N2 Y1 C2 100.9(3) . . ?
N2 Y1 C3 92.2(3) . . ?
N2 Y1 C4 66.2(2) . . ?
N2 Y1 C32 139.2(3) . . ?
N3 Y1 C1 132.4(2) . . ?
N3 Y1 C2 149.3(3) . . ?
N3 Y1 C3 123.8(3) . . ?
N3 Y1 C4 104.5(2) . . ?
N3 Y1 C32 94.0(3) . . ?
C1 Y1 C4 43.7(3) . . ?
C2 Y1 C1 27.7(3) . . ?
C2 Y1 C3 29.5(3) . . ?
C2 Y1 C4 45.0(3) . . ?
C3 Y1 C1 45.8(3) . . ?
C3 Y1 C4 26.0(2) . . ?
C32 Y1 C1 123.2(3) . . ?
C32 Y1 C2 95.5(3) . . ?
C32 Y1 C3 84.1(3) . . ?
C32 Y1 C4 103.2(3) . . ?
C36 Y1 N2 108.7(3) . . ?
C36 Y1 N3 107.9(3) . . ?
C36 Y1 C1 90.6(3) . . ?
C36 Y1 C2 97.4(3) . . ?
C36 Y1 C3 126.7(3) . . ?
C36 Y1 C4 134.3(3) . . ?
C36 Y1 C32 105.8(3) . . ?
C32 Si1 C33 110.2(5) . . ?
C32 Si1 C34 115.5(5) . . ?
C32 Si1 C35 111.7(5) . . ?
C33 Si1 C34 106.9(6) . . ?
C33 Si1 C35 106.7(6) . . ?
C34 Si1 C35 105.3(6) . . ?
C36 Si2 C37 112.4(5) . . ?
C36 Si2 C38 110.9(4) . . ?
C36 Si2 C39 113.9(5) . . ?
C37 Si2 C38 107.2(5) . . ?
C37 Si2 C39 106.1(6) . . ?
C38 Si2 C39 106.0(6) . . ?
C1 N1 C4 108.6(8) . . ?
C1 N1 C7 125.9(8) . . ?
C4 N1 C7 124.4(7) . . ?
C12 N2 Y1 135.4(4) . . ?
C13 N2 Y1 96.4(4) . . ?
C13 N2 C12 128.2(6) . . ?
C13 N3 Y1 95.6(4) . . ?
C13 N3 C20 121.5(5) . . ?
C20 N3 Y1 141.0(4) . . ?
N1 C1 Y1 82.3(4) . . ?
N1 C1 C2 108.5(9) . . ?
N1 C1 C5 121.6(9) . . ?
C2 C1 Y1 70.7(5) . . ?
C2 C1 C5 129.8(10) . . ?
C5 C1 Y1 116.7(6) . . ?
Y1 C2 H2 125.0 . . ?
C1 C2 Y1 81.6(5) . . ?
C1 C2 H2 125.0 . . ?
C1 C2 C3 106.0(10) . . ?
C3 C2 Y1 77.7(5) . . ?
C3 C2 H2 125.0 . . ?
Y1 C3 H3 124.8 . . ?
C2 C3 Y1 72.7(5) . . ?
C2 C3 H3 124.8 . . ?
C4 C3 Y1 84.3(5) . . ?
C4 C3 C2 107.3(9) . . ?
C4 C3 H3 124.8 . . ?
N1 C4 Y1 78.1(5) . . ?
N1 C4 C6 121.0(8) . . ?
C3 C4 Y1 69.6(5) . . ?
C3 C4 N1 109.5(9) . . ?
C3 C4 C6 129.5(9) . . ?
C6 C4 Y1 118.7(5) . . ?
C1 C5 H5A 109.5 . . ?
C1 C5 H5B 109.5 . . ?
C1 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C10 C11 H11 120.0 . . ?
C10 C11 C12 120.0 . . ?
C12 C11 H11 120.0 . . ?
C11 C10 H10 120.0 . . ?
C11 C10 C9 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C9 H9 120.0 . . ?
C8 C9 C10 120.0 . . ?
C8 C9 H9 120.0 . . ?
C9 C8 H8 120.0 . . ?
C9 C8 C7 120.0 . . ?
C7 C8 H8 120.0 . . ?
C8 C7 N1 121.3(4) . . ?
C12 C7 N1 118.6(4) . . ?
C12 C7 C8 120.0 . . ?
C11 C12 N2 126.3(4) . . ?
C7 C12 N2 113.7(4) . . ?
C7 C12 C11 120.0 . . ?
N2 C13 C14 123.8(6) . . ?
N3 C13 N2 112.9(6) . . ?
N3 C13 C14 123.3(6) . . ?
C15 C16 H16 120.0 . . ?
C15 C16 C17 120.0 . . ?
C17 C16 H16 120.0 . . ?
C16 C15 H15 120.0 . . ?
C14 C15 C16 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C14 C13 120.9(4) . . ?
C15 C14 C19 120.0 . . ?
C19 C14 C13 119.1(4) . . ?
C14 C19 H19 120.0 . . ?
C14 C19 C18 120.0 . . ?
C18 C19 H19 120.0 . . ?
C19 C18 H18 120.0 . . ?
C17 C18 C19 120.0 . . ?
C17 C18 H18 120.0 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 120.0 . . ?
C18 C17 H17 120.0 . . ?
C21 C22 H22 120.0 . . ?
C21 C22 C23 120.0 . . ?
C23 C22 H22 120.0 . . ?
C22 C21 C26 116.8(4) . . ?
C20 C21 C22 120.0 . . ?
C20 C21 C26 123.1(4) . . ?
C21 C20 N3 118.9(4) . . ?
C21 C20 C25 120.0 . . ?
C25 C20 N3 120.9(4) . . ?
C20 C25 C29 122.0(4) . . ?
C24 C25 C20 120.0 . . ?
C24 C25 C29 118.0(4) . . ?
C25 C24 H24 120.0 . . ?
C25 C24 C23 120.0 . . ?
C23 C24 H24 120.0 . . ?
C22 C23 H23 120.0 . . ?
C24 C23 C22 120.0 . . ?
C24 C23 H23 120.0 . . ?
C21 C26 H26 106.9 . . ?
C21 C26 C27 113.1(8) . . ?
C27 C26 H26 106.9 . . ?
C28 C26 C21 111.2(8) . . ?
C28 C26 H26 106.9 . . ?
C28 C26 C27 111.2(8) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C25 C29 H29 107.9 . . ?
C25 C29 C30 111.8(7) . . ?
C30 C29 H29 107.9 . . ?
C31 C29 C25 112.8(7) . . ?
C31 C29 H29 107.9 . . ?
C31 C29 C30 108.2(8) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Y1 C32 H32A 106.4 . . ?
Y1 C32 H32B 106.4 . . ?
Si1 C32 Y1 123.8(4) . . ?
Si1 C32 H32A 106.4 . . ?
Si1 C32 H32B 106.4 . . ?
H32A C32 H32B 106.4 . . ?
Si1 C33 H33A 109.5 . . ?
Si1 C33 H33B 109.5 . . ?
Si1 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Si1 C34 H34A 109.5 . . ?
Si1 C34 H34B 109.5 . . ?
Si1 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
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 . . ?
Y1 C36 H36A 104.1 . . ?
Y1 C36 H36B 104.1 . . ?
Si2 C36 Y1 132.5(5) . . ?
Si2 C36 H36A 104.1 . . ?
Si2 C36 H36B 104.1 . . ?
H36A C36 H36B 105.5 . . ?
Si2 C37 H37A 109.5 . . ?
Si2 C37 H37B 109.5 . . ?
Si2 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
Si2 C38 H38A 109.5 . . ?
Si2 C38 H38B 109.5 . . ?
Si2 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
Si2 C39 H39A 109.5 . . ?
Si2 C39 H39B 109.5 . . ?
Si2 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
H1AA C1A H1AB 109.4 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
C1B C1A H1AA 104.2 . . ?
C1B C1A H1AB 105.8 . . ?
C1B C1A H1AC 118.2 . . ?
C1A C1B H1BA 109.4 . . ?
C1A C1B H1BB 109.4 . . ?
C1A C1B C1C 111(2) . . ?
H1BA C1B H1BB 108.0 . . ?
C1C C1B H1BA 109.4 . . ?
C1C C1B H1BB 109.4 . . ?
C1B C1C H1CA 109.4 . . ?
C1B C1C H1CB 109.4 . . ?
C1B C1C C1D 111(2) . . ?
H1CA C1C H1CB 108.0 . . ?
C1D C1C H1CA 109.4 . . ?
C1D C1C H1CB 109.4 . . ?
C1C C1D H1DA 109.5 . . ?
C1C C1D H1DB 109.5 . . ?
C1C C1D C1E 111(2) . . ?
H1DA C1D H1DB 108.1 . . ?
C1E C1D H1DA 109.5 . . ?
C1E C1D H1DB 109.5 . . ?
C1D C1E H1EA 109.4 . . ?
C1D C1E H1EB 109.4 . . ?
H1EA C1E H1EB 108.0 . . ?
C1F C1E C1D 111(2) . . ?
C1F C1E H1EA 109.4 . . ?
C1F C1E H1EB 109.4 . . ?
C1E C1F H1FA 114.7 . . ?
C1E C1F H1FB 113.6 . . ?
C1E C1F H1FC 99.6 . . ?
H1FA C1F H1FB 109.5 . . ?
H1FA C1F H1FC 109.5 . . ?
H1FB C1F H1FC 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 N2 C12 C11 -150.7(4) . . . . ?
Y1 N2 C12 C7 29.8(7) . . . . ?
Y1 N2 C13 N3 1.5(6) . . . . ?
Y1 N2 C13 C14 -176.5(5) . . . . ?
Y1 N3 C13 N2 -1.4(6) . . . . ?
Y1 N3 C13 C14 176.5(5) . . . . ?
Y1 N3 C20 C21 93.1(6) . . . . ?
Y1 N3 C20 C25 -82.9(7) . . . . ?
Y1 C1 C2 C3 74.6(6) . . . . ?
Y1 C2 C3 C4 78.2(6) . . . . ?
Y1 C3 C4 N1 68.6(6) . . . . ?
Y1 C3 C4 C6 -110.9(9) . . . . ?
N1 C1 C2 Y1 -74.5(6) . . . . ?
N1 C1 C2 C3 0.1(10) . . . . ?
N1 C7 C12 N2 -3.3(6) . . . . ?
N1 C7 C12 C11 177.1(6) . . . . ?
N2 C13 C14 C15 57.6(8) . . . . ?
N2 C13 C14 C19 -120.6(6) . . . . ?
N3 C13 C14 C15 -120.2(6) . . . . ?
N3 C13 C14 C19 61.7(8) . . . . ?
N3 C20 C25 C24 175.9(5) . . . . ?
N3 C20 C25 C29 -1.0(7) . . . . ?
C1 N1 C4 Y1 64.5(5) . . . . ?
C1 N1 C4 C3 1.4(9) . . . . ?
C1 N1 C4 C6 -179.0(7) . . . . ?
C1 N1 C7 C8 83.8(8) . . . . ?
C1 N1 C7 C12 -93.3(8) . . . . ?
C1 C2 C3 Y1 -77.4(6) . . . . ?
C1 C2 C3 C4 0.8(10) . . . . ?
C2 C3 C4 Y1 -69.9(6) . . . . ?
C2 C3 C4 N1 -1.3(10) . . . . ?
C2 C3 C4 C6 179.1(8) . . . . ?
C4 N1 C1 Y1 -67.5(5) . . . . ?
C4 N1 C1 C2 -0.9(9) . . . . ?
C4 N1 C1 C5 175.9(7) . . . . ?
C4 N1 C7 C8 -109.8(7) . . . . ?
C4 N1 C7 C12 73.2(8) . . . . ?
C5 C1 C2 Y1 109.1(9) . . . . ?
C5 C1 C2 C3 -176.3(9) . . . . ?
C11 C10 C9 C8 0.0 . . . . ?
C10 C11 C12 N2 -179.6(6) . . . . ?
C10 C11 C12 C7 0.0 . . . . ?
C10 C9 C8 C7 0.0 . . . . ?
C9 C8 C7 N1 -177.0(6) . . . . ?
C9 C8 C7 C12 0.0 . . . . ?
C8 C7 C12 N2 179.6(5) . . . . ?
C8 C7 C12 C11 0.0 . . . . ?
C7 N1 C1 Y1 100.7(6) . . . . ?
C7 N1 C1 C2 167.3(6) . . . . ?
C7 N1 C1 C5 -15.9(12) . . . . ?
C7 N1 C4 Y1 -103.9(6) . . . . ?
C7 N1 C4 C3 -167.0(6) . . . . ?
C7 N1 C4 C6 12.6(11) . . . . ?
C12 N2 C13 N3 -176.2(6) . . . . ?
C12 N2 C13 C14 5.9(11) . . . . ?
C12 C11 C10 C9 0.0 . . . . ?
C13 N2 C12 C11 26.0(9) . . . . ?
C13 N2 C12 C7 -153.6(6) . . . . ?
C13 N3 C20 C21 -106.9(6) . . . . ?
C13 N3 C20 C25 77.2(7) . . . . ?
C13 C14 C19 C18 178.1(5) . . . . ?
C16 C15 C14 C13 -178.1(5) . . . . ?
C16 C15 C14 C19 0.0 . . . . ?
C15 C16 C17 C18 0.0 . . . . ?
C15 C14 C19 C18 0.0 . . . . ?
C14 C19 C18 C17 0.0 . . . . ?
C19 C18 C17 C16 0.0 . . . . ?
C17 C16 C15 C14 0.0 . . . . ?
C22 C21 C20 N3 -176.0(5) . . . . ?
C22 C21 C20 C25 0.0 . . . . ?
C22 C21 C26 C27 -52.6(8) . . . . ?
C22 C21 C26 C28 73.4(8) . . . . ?
C21 C22 C23 C24 0.0 . . . . ?
C21 C20 C25 C24 0.0 . . . . ?
C21 C20 C25 C29 -176.9(6) . . . . ?
C20 N3 C13 N2 -169.0(5) . . . . ?
C20 N3 C13 C14 9.0(10) . . . . ?
C20 C21 C26 C27 131.1(6) . . . . ?
C20 C21 C26 C28 -102.9(8) . . . . ?
C20 C25 C24 C23 0.0 . . . . ?
C20 C25 C29 C30 -126.2(7) . . . . ?
C20 C25 C29 C31 111.5(7) . . . . ?
C25 C24 C23 C22 0.0 . . . . ?
C24 C25 C29 C30 56.8(8) . . . . ?
C24 C25 C29 C31 -65.4(8) . . . . ?
C23 C22 C21 C20 0.0 . . . . ?
C23 C22 C21 C26 -176.4(6) . . . . ?
C26 C21 C20 N3 0.2(7) . . . . ?
C26 C21 C20 C25 176.2(6) . . . . ?
C29 C25 C24 C23 177.0(6) . . . . ?
C33 Si1 C32 Y1 71.6(7) . . . . ?
C34 Si1 C32 Y1 -167.1(6) . . . . ?
C35 Si1 C32 Y1 -46.8(7) . . . . ?
C37 Si2 C36 Y1 -113.2(7) . . . . ?
C38 Si2 C36 Y1 6.7(8) . . . . ?
C39 Si2 C36 Y1 126.1(8) . . . . ?
C1A C1B C1C C1D -90(5) . . . . ?
C1B C1C C1D C1E -63(4) . . . . ?
C1C C1D C1E C1F -142(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT260_complex6            
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PROBLEM: Large Average Ueq of Residue Including       C1A      0.341 Check 
RESPONSE: Disordered solvent (n-hexane) molecules.
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# end Validation Reply Form
