# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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. 
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data_1a'
_database_code_depnum_ccdc_archive 'CCDC 2192982'
loop_
_audit_author_name
_audit_author_address
'Dianjun Guo'
;Anhui Normal University
China
;
_audit_update_record             
;
2022-08-13 deposited with the CCDC.	2023-07-19 downloaded from the CCDC.
;
_audit_creation_date             2022-04-09
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C51 H58 Lu N3 O2 Si'
_chemical_formula_sum            'C51 H58 Lu N3 O2 Si'
_chemical_formula_weight         948.06
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Lu Lu -0.4720 5.8584 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      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                   27.50(6)
_cell_length_b                   12.35(3)
_cell_length_c                   17.13(4)
_cell_angle_alpha                90
_cell_angle_beta                 120.84(3)
_cell_angle_gamma                90
_cell_volume                     4993(20)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9924
_cell_measurement_temperature    298.15
_cell_measurement_theta_max      24.712
_cell_measurement_theta_min      2.560
_shelx_estimated_absorpt_T_max   0.822
_shelx_estimated_absorpt_T_min   0.792
_exptl_absorpt_coefficient_mu    2.039
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.3377
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1247 before and 0.0543 after correction.
The Ratio of minimum to maximum transmission is 0.4529.
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    1.261
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1944
_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          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0421
_diffrn_reflns_av_unetI/netI     0.0368
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            28265
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.571
_diffrn_reflns_theta_min         1.725
_diffrn_ambient_temperature      298.15
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.984
_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
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4843
_reflns_number_total             5690
_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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.337
_refine_diff_density_min         -2.252
_refine_diff_density_rms         0.197
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.163
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     490
_refine_ls_number_reflns         5690
_refine_ls_number_restraints     1883
_refine_ls_R_factor_all          0.0793
_refine_ls_R_factor_gt           0.0685
_refine_ls_restrained_S_all      1.034
_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)+(0.1127P)²+36.7701P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2029
_refine_ls_wR_factor_ref         0.2095
_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
 O2-C51 = O2-C48 = O1-C47 = O1-C44
 1.43 with sigma of 0.01
 C45-C44 = C46-C45 = C47-C46 = C49-C48 = C50-C49 = C51-C50
 1.54 with sigma of 0.01
 C48-C51 = C47-C44
 2.336 with sigma of 0.02
 C48-C50 = C51-C49 = C47-C45 = C44-C46
 2.515 with sigma of 0.02
 Si1-C41 \\sim Si1-C40 \\sim Si1-C42 \\sim Si1-C43
 with sigma of 0.02
 C41-C40 \\sim C42-C40 \\sim C43-C40 \\sim C43-C42 \\sim C42-C41 \\sim C43-C41
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C1 \\sim C2 \\sim C3 \\sim C4 \\sim C39 \\sim C38 \\sim C37 \\sim C36 \\sim C5
\\sim C6 \\sim C11 \\sim C10 \\sim C9 \\sim C8 \\sim C7 \\sim C12 \\sim C13
\\sim C14 \\sim C15 \\sim C16 \\sim C17 \\sim C20 \\sim C19 \\sim C18 \\sim C21
\\sim C22 \\sim C23 \\sim C24 \\sim C25 \\sim C26 \\sim C27 \\sim C28 \\sim C29
\\sim C30 \\sim C35 \\sim C34 \\sim C33 \\sim C32 \\sim C31 \\sim C40 \\sim C41
\\sim C42 \\sim C43 \\sim C44 \\sim C45 \\sim C46 \\sim C47 \\sim C48 \\sim C49
\\sim C50 \\sim C51: within 3.8A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 3.8A
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
5. Others
 Fixed Sof: Lu1(0.5) Si1(0.5) O1(0.5) O2(0.5) N1(0.5) C1(0.5) H1(0.5) C2(0.5)
 H2(0.5) C3(0.5) H3(0.5) C4(0.5) N2(0.5) C39(0.5) H39(0.5) C38(0.5) H38(0.5)
 C37(0.5) H37(0.5) C36(0.5) C5(0.5) C6(0.5) C11(0.5) H11(0.5) C10(0.5) H10(0.5)
 C9(0.5) H9(0.5) C8(0.5) H8(0.5) C7(0.5) H7(0.5) C12(0.5) C13(0.5) H13(0.5)
 C14(0.5) H14(0.5) C15(0.5) H15(0.5) C16(0.5) H16(0.5) C17(0.5) H17(0.5)
 C20(0.5) H20(0.5) C19(0.5) H19(0.5) C18(0.5) N3(0.5) C21(0.5) C22(0.5)
 H22A(0.5) H22B(0.5) H22C(0.5) C23(0.5) C24(0.5) C25(0.5) H25(0.5) C26(0.5)
 H26(0.5) C27(0.5) H27(0.5) C28(0.5) H28(0.5) C29(0.5) H29(0.5) C30(0.5)
 C35(0.5) H35(0.5) C34(0.5) H34(0.5) C33(0.5) H33(0.5) C32(0.5) H32(0.5)
 C31(0.5) H31(0.5) C40(0.5) H40A(0.5) H40B(0.5) C41(0.5) H41A(0.5) H41B(0.5)
 H41C(0.5) C42(0.5) H42A(0.5) H42B(0.5) H42C(0.5) C43(0.5) H43A(0.5) H43B(0.5)
 H43C(0.5) C44(0.5) H44A(0.5) H44B(0.5) C45(0.5) H45A(0.5) H45B(0.5) C46(0.5)
 H46A(0.5) H46B(0.5) C47(0.5) H47A(0.5) H47B(0.5) C48(0.5) H48A(0.5) H48B(0.5)
 C49(0.5) H49A(0.5) H49B(0.5) C50(0.5) H50A(0.5) H50B(0.5) C51(0.5) H51A(0.5)
 H51B(0.5)
6.a Riding coordinates:
 C43(H43A,H43B,H43C)
6.b Secondary CH2 refined with riding coordinates:
 C40(H40A,H40B), C44(H44A,H44B), C45(H45A,H45B), C46(H46A,H46B), C47(H47A,
 H47B), C48(H48A,H48B), C49(H49A,H49B), C50(H50A,H50B), C51(H51A,H51B)
6.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C39(H39), C38(H38), C37(H37), C11(H11), C10(H10),
 C9(H9), C8(H8), C7(H7), C13(H13), C14(H14), C15(H15), C16(H16), C17(H17),
 C20(H20), C19(H19), C25(H25), C26(H26), C27(H27), C28(H28), C29(H29), C35(H35),
  C34(H34), C33(H33), C32(H32), C31(H31)
6.d Fitted hexagon refined as free rotating group:
 C6(C11,C10,C9,C8,C7), C12(C13,C14,C15,C16,C17), C30(C35,C34,C33,C32,C31)
6.e Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Lu1 Lu 0.4940(2) 0.53883(4) 0.2464(6) 0.0400(7) Uani 0.5 1 d . . P A -1
Si1 Si 0.6318(4) 0.3249(7) 0.3544(6) 0.108(3) Uani 0.5 1 d D . P A -1
O1 O 0.4699(7) 0.3982(9) 0.3092(10) 0.075(4) Uani 0.5 1 d D . P A -1
O2 O 0.5604(5) 0.5846(12) 0.4055(8) 0.068(3) Uani 0.5 1 d D . P A -1
N1 N 0.4352(6) 0.4732(10) 0.1079(10) 0.051(3) Uani 0.5 1 d . . P A -1
C1 C 0.4539(9) 0.4132(16) 0.0634(13) 0.063(2) Uani 0.5 1 d . U P A -1
H1 H 0.491054 0.389130 0.088428 0.075 Uiso 0.5 1 calc R U P A -1
C2 C 0.4107(8) 0.3916(15) -0.0251(13) 0.062(3) Uani 0.5 1 d . U P A -1
H2 H 0.413937 0.354617 -0.069570 0.075 Uiso 0.5 1 calc R U P A -1
C3 C 0.3611(9) 0.4366(16) -0.0342(14) 0.065(2) Uani 0.5 1 d . U P A -1
H3 H 0.324657 0.432802 -0.084628 0.078 Uiso 0.5 1 calc R U P A -1
C4 C 0.3782(8) 0.4889(16) 0.0494(13) 0.061(2) Uani 0.5 1 d . U P A -1
N2 N 0.5418(6) 0.6811(13) 0.2126(9) 0.045(3) Uani 0.5 1 d . . P A -1
C39 C 0.5713(8) 0.6531(16) 0.1710(13) 0.062(3) Uani 0.5 1 d . U P A -1
H39 H 0.582349 0.583107 0.167224 0.075 Uiso 0.5 1 calc R U P A -1
C38 C 0.5817(8) 0.7414(15) 0.1367(12) 0.059(2) Uani 0.5 1 d . U P A -1
H38 H 0.602335 0.744685 0.107487 0.071 Uiso 0.5 1 calc R U P A -1
C37 C 0.5557(8) 0.8269(16) 0.1536(13) 0.063(2) Uani 0.5 1 d . U P A -1
H37 H 0.555492 0.899164 0.138181 0.076 Uiso 0.5 1 calc R U P A -1
C36 C 0.5302(8) 0.7832(15) 0.1978(12) 0.058(2) Uani 0.5 1 d . U P A -1
C5 C 0.3430(9) 0.5523(15) 0.0791(14) 0.062(2) Uani 0.5 1 d . U P A -1
C6 C 0.3142(6) 0.4763(9) 0.1176(10) 0.064(2) Uani 0.5 1 d G U P A -1
C11 C 0.2845(6) 0.5233(7) 0.1544(10) 0.069(2) Uani 0.5 1 d G U P A -1
H11 H 0.283567 0.598191 0.158926 0.083 Uiso 0.5 1 calc R U P A -1
C10 C 0.2560(6) 0.4582(10) 0.1844(10) 0.075(3) Uani 0.5 1 d G U P A -1
H10 H 0.236122 0.489601 0.208995 0.089 Uiso 0.5 1 calc R U P A -1
C9 C 0.2574(6) 0.3462(10) 0.1776(10) 0.077(3) Uani 0.5 1 d G U P A -1
H9 H 0.238351 0.302658 0.197632 0.093 Uiso 0.5 1 calc R U P A -1
C8 C 0.2871(6) 0.2992(7) 0.1408(11) 0.079(3) Uani 0.5 1 d G U P A -1
H8 H 0.288024 0.224304 0.136198 0.094 Uiso 0.5 1 calc R U P A -1
C7 C 0.3156(6) 0.3643(10) 0.1108(10) 0.070(2) Uani 0.5 1 d G U P A -1
H7 H 0.335470 0.332892 0.086128 0.084 Uiso 0.5 1 calc R U P A -1
C12 C 0.2938(5) 0.6173(10) 0.0034(7) 0.065(2) Uani 0.5 1 d G U P A -1
C13 C 0.2555(6) 0.5668(8) -0.0778(9) 0.072(2) Uani 0.5 1 d G U P A -1
H13 H 0.259384 0.493535 -0.085969 0.087 Uiso 0.5 1 calc R U P A -1
C14 C 0.2114(5) 0.6259(11) -0.1469(7) 0.077(3) Uani 0.5 1 d G U P A -1
H14 H 0.185730 0.592097 -0.201297 0.092 Uiso 0.5 1 calc R U P A -1
C15 C 0.2056(5) 0.7354(11) -0.1348(8) 0.081(3) Uani 0.5 1 d G U P A -1
H15 H 0.176031 0.774900 -0.180985 0.097 Uiso 0.5 1 calc R U P A -1
C16 C 0.2439(6) 0.7859(8) -0.0535(9) 0.082(3) Uani 0.5 1 d G U P A -1
H16 H 0.239985 0.859141 -0.045345 0.099 Uiso 0.5 1 calc R U P A -1
C17 C 0.2880(5) 0.7268(10) 0.0156(7) 0.071(2) Uani 0.5 1 d G U P A -1
H17 H 0.313639 0.760580 0.069984 0.085 Uiso 0.5 1 calc R U P A -1
C20 C 0.4432(12) 0.710(2) 0.287(2) 0.062(2) Uani 0.5 1 d . U P A -1
H20 H 0.460701 0.729857 0.347984 0.074 Uiso 0.5 1 calc R U P A -1
C19 C 0.4027(8) 0.6268(15) 0.2460(12) 0.059(2) Uani 0.5 1 d . U P A -1
H19 H 0.390149 0.581191 0.275365 0.071 Uiso 0.5 1 calc R U P A -1
C18 C 0.3848(8) 0.6248(15) 0.1552(12) 0.0584(19) Uani 0.5 1 d . U P A -1
N3 N 0.4172(5) 0.6993(10) 0.1422(9) 0.047(3) Uani 0.5 1 d . . P A -1
C21 C 0.4524(8) 0.7547(15) 0.2250(12) 0.059(2) Uani 0.5 1 d . U P A -1
C22 C 0.4144(8) 0.7221(15) 0.0555(12) 0.059(3) Uani 0.5 1 d . U P A -1
H22A H 0.450934 0.744837 0.067339 0.089 Uiso 0.5 1 calc R U P A -1
H22B H 0.387236 0.778546 0.023771 0.089 Uiso 0.5 1 calc R U P A -1
H22C H 0.403050 0.657789 0.018808 0.089 Uiso 0.5 1 calc R U P A -1
C23 C 0.4959(12) 0.8431(12) 0.2352(13) 0.059(2) Uani 0.5 1 d . U P A -1
C24 C 0.5284(8) 0.8877(17) 0.3273(13) 0.064(2) Uani 0.5 1 d . U P A -1
C25 C 0.5005(9) 0.9248(16) 0.3709(14) 0.065(2) Uani 0.5 1 d . U P A -1
H25 H 0.461245 0.920816 0.342084 0.078 Uiso 0.5 1 calc R U P A -1
C26 C 0.5321(10) 0.9679(16) 0.4583(16) 0.071(3) Uani 0.5 1 d . U P A -1
H26 H 0.513511 0.993044 0.487311 0.085 Uiso 0.5 1 calc R U P A -1
C27 C 0.5893(10) 0.9739(17) 0.5017(17) 0.075(3) Uani 0.5 1 d . U P A -1
H27 H 0.610012 1.001660 0.560327 0.090 Uiso 0.5 1 calc R U P A -1
C28 C 0.6157(11) 0.9386(18) 0.4580(16) 0.076(3) Uani 0.5 1 d . U P A -1
H28 H 0.654586 0.948804 0.485401 0.091 Uiso 0.5 1 calc R U P A -1
C29 C 0.5857(9) 0.8860(18) 0.3709(14) 0.070(2) Uani 0.5 1 d . U P A -1
H29 H 0.604771 0.852449 0.345599 0.084 Uiso 0.5 1 calc R U P A -1
C30 C 0.4609(5) 0.9445(9) 0.1748(9) 0.066(2) Uani 0.5 1 d G U P A -1
C35 C 0.4903(4) 1.0280(10) 0.1626(10) 0.070(2) Uani 0.5 1 d G U P A -1
H35 H 0.529359 1.023519 0.188869 0.084 Uiso 0.5 1 calc R U P A -1
C34 C 0.4612(6) 1.1180(9) 0.1110(10) 0.077(3) Uani 0.5 1 d G U P A -1
H34 H 0.480850 1.173870 0.102811 0.092 Uiso 0.5 1 calc R U P A -1
C33 C 0.4028(5) 1.1247(9) 0.0717(10) 0.081(3) Uani 0.5 1 d G U P A -1
H33 H 0.383327 1.184926 0.037228 0.097 Uiso 0.5 1 calc R U P A -1
C32 C 0.3734(4) 1.0412(11) 0.0840(10) 0.079(3) Uani 0.5 1 d G U P A -1
H32 H 0.334311 1.045631 0.057702 0.095 Uiso 0.5 1 calc R U P A -1
C31 C 0.4025(5) 0.9511(9) 0.1356(10) 0.070(2) Uani 0.5 1 d G U P A -1
H31 H 0.382819 0.895279 0.143759 0.084 Uiso 0.5 1 calc R U P A -1
C40 C 0.5716(9) 0.4222(17) 0.2704(14) 0.084(3) Uani 0.5 1 d D U P A -1
H40A H 0.552346 0.376058 0.217193 0.101 Uiso 0.5 1 calc R U P A -1
H40B H 0.593240 0.472066 0.256160 0.101 Uiso 0.5 1 calc R U P A -1
C41 C 0.7052(9) 0.396(2) 0.4039(19) 0.131(8) Uani 0.5 1 d D U P A -1
H41A H 0.733043 0.343599 0.411066 0.197 Uiso 0.5 1 calc R U P A -1
H41B H 0.716031 0.427115 0.461891 0.197 Uiso 0.5 1 calc R U P A -1
H41C H 0.702605 0.451821 0.362988 0.197 Uiso 0.5 1 calc R U P A -1
C42 C 0.6206(11) 0.289(2) 0.4553(16) 0.129(7) Uani 0.5 1 d D U P A -1
H42A H 0.584692 0.253780 0.432193 0.193 Uiso 0.5 1 calc R U P A -1
H42B H 0.621343 0.354260 0.486403 0.193 Uiso 0.5 1 calc R U P A -1
H42C H 0.650344 0.241586 0.496809 0.193 Uiso 0.5 1 calc R U P A -1
C43 C 0.6315(12) 0.1926(19) 0.2921(18) 0.145(9) Uani 0.5 1 d D U P A -1
H43A H 0.597275 0.152700 0.273557 0.218 Uiso 0.5 1 d R U P A -1
H43B H 0.663575 0.149000 0.332507 0.218 Uiso 0.5 1 d R U P A -1
H43C H 0.633645 0.211100 0.239517 0.218 Uiso 0.5 1 d R U P A -1
C44 C 0.4700(11) 0.2945(12) 0.2707(15) 0.085(3) Uani 0.5 1 d D U P A -1
H44A H 0.507637 0.277608 0.282636 0.102 Uiso 0.5 1 calc R U P A -1
H44B H 0.444115 0.295318 0.205385 0.102 Uiso 0.5 1 calc R U P A -1
C45 C 0.4510(13) 0.2093(13) 0.3154(17) 0.099(4) Uani 0.5 1 d D U P A -1
H45A H 0.478835 0.151858 0.342655 0.119 Uiso 0.5 1 calc R U P A -1
H45B H 0.414925 0.177754 0.270854 0.119 Uiso 0.5 1 calc R U P A -1
C46 C 0.4455(13) 0.2710(15) 0.3890(16) 0.098(4) Uani 0.5 1 d D U P A -1
H46A H 0.410302 0.252517 0.386206 0.118 Uiso 0.5 1 calc R U P A -1
H46B H 0.476880 0.254090 0.449285 0.118 Uiso 0.5 1 calc R U P A -1
C47 C 0.4462(11) 0.3918(13) 0.3664(16) 0.090(3) Uani 0.5 1 d D U P A -1
H47A H 0.408040 0.420905 0.335249 0.108 Uiso 0.5 1 calc R U P A -1
H47B H 0.469003 0.432974 0.421738 0.108 Uiso 0.5 1 calc R U P A -1
C48 C 0.5503(9) 0.580(2) 0.4791(12) 0.092(4) Uani 0.5 1 d D U P A -1
H48A H 0.552080 0.505407 0.498695 0.111 Uiso 0.5 1 calc R U P A -1
H48B H 0.513202 0.608779 0.460794 0.111 Uiso 0.5 1 calc R U P A -1
C49 C 0.5969(10) 0.648(2) 0.5567(14) 0.108(5) Uani 0.5 1 d D U P A -1
H49A H 0.612842 0.609823 0.614139 0.129 Uiso 0.5 1 calc R U P A -1
H49B H 0.581691 0.716699 0.562034 0.129 Uiso 0.5 1 calc R U P A -1
C50 C 0.6422(8) 0.666(2) 0.5302(13) 0.097(4) Uani 0.5 1 d D U P A -1
H50A H 0.650982 0.742385 0.532296 0.116 Uiso 0.5 1 calc R U P A -1
H50B H 0.676742 0.627238 0.571467 0.116 Uiso 0.5 1 calc R U P A -1
C51 C 0.6163(7) 0.622(2) 0.4329(12) 0.091(4) Uani 0.5 1 d D U P A -1
H51A H 0.614551 0.678565 0.392292 0.109 Uiso 0.5 1 calc R U P A -1
H51B H 0.639042 0.562856 0.431410 0.109 Uiso 0.5 1 calc R U P A -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Lu1 O1 2.311(13) . ?
Lu1 O2 2.445(14) . ?
Lu1 N1 2.228(17) . ?
Lu1 N2 2.435(17) . ?
Lu1 C20 2.81(2) . ?
Lu1 C19 2.733(19) . ?
Lu1 C18 2.79(2) . ?
Lu1 N3 2.776(13) . ?
Lu1 C21 2.849(19) . ?
Lu1 C40 2.43(2) . ?
Si1 C40 1.951(19) . ?
Si1 C41 1.95(2) . ?
Si1 C42 1.95(2) . ?
Si1 C43 1.95(2) . ?
O1 C44 1.442(10) . ?
O1 C47 1.430(10) . ?
O2 C48 1.423(10) . ?
O2 C51 1.434(10) . ?
N1 C1 1.34(2) . ?
N1 C4 1.37(3) . ?
C1 H1 0.9300 . ?
C1 C2 1.39(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.41(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.41(3) . ?
C4 C5 1.52(3) . ?
N2 C39 1.37(2) . ?
N2 C36 1.29(3) . ?
C39 H39 0.9300 . ?
C39 C38 1.34(3) . ?
C38 H38 0.9300 . ?
C38 C37 1.39(3) . ?
C37 H37 0.9300 . ?
C37 C36 1.38(2) . ?
C36 C23 1.57(3) . ?
C5 C6 1.57(2) . ?
C5 C12 1.53(2) . ?
C5 C18 1.51(3) . ?
C6 C11 1.3900 . ?
C6 C7 1.3900 . ?
C11 H11 0.9300 . ?
C11 C10 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 H7 0.9300 . ?
C12 C13 1.3900 . ?
C12 C17 1.3900 . ?
C13 H13 0.9300 . ?
C13 C14 1.3900 . ?
C14 H14 0.9300 . ?
C14 C15 1.3900 . ?
C15 H15 0.9300 . ?
C15 C16 1.3900 . ?
C16 H16 0.9300 . ?
C16 C17 1.3900 . ?
C17 H17 0.9300 . ?
C20 H20 0.9300 . ?
C20 C19 1.41(3) . ?
C20 C21 1.34(3) . ?
C19 H19 0.9300 . ?
C19 C18 1.37(2) . ?
C18 N3 1.38(2) . ?
N3 C21 1.42(2) . ?
N3 C22 1.47(2) . ?
C21 C23 1.56(3) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.47(3) . ?
C23 C30 1.59(2) . ?
C24 C25 1.39(3) . ?
C24 C29 1.36(3) . ?
C25 H25 0.9300 . ?
C25 C26 1.39(3) . ?
C26 H26 0.9300 . ?
C26 C27 1.35(3) . ?
C27 H27 0.9300 . ?
C27 C28 1.35(3) . ?
C28 H28 0.9300 . ?
C28 C29 1.44(3) . ?
C29 H29 0.9300 . ?
C30 C35 1.3900 . ?
C30 C31 1.3900 . ?
C35 H35 0.9300 . ?
C35 C34 1.3900 . ?
C34 H34 0.9300 . ?
C34 C33 1.3900 . ?
C33 H33 0.9300 . ?
C33 C32 1.3900 . ?
C32 H32 0.9300 . ?
C32 C31 1.3900 . ?
C31 H31 0.9300 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9601 . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C44 C45 1.542(10) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C45 C46 1.545(10) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C46 C47 1.544(10) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C48 C49 1.539(10) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C49 C50 1.545(10) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C50 C51 1.538(10) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Lu1 O2 83.3(6) . . ?
O1 Lu1 N2 166.2(6) . . ?
O1 Lu1 C20 98.7(7) . . ?
O1 Lu1 C19 79.5(6) . . ?
O1 Lu1 C18 93.6(6) . . ?
O1 Lu1 N3 122.1(5) . . ?
O1 Lu1 C21 124.8(6) . . ?
O1 Lu1 C40 85.0(7) . . ?
O2 Lu1 C20 74.4(7) . . ?
O2 Lu1 C19 94.1(6) . . ?
O2 Lu1 C18 120.7(5) . . ?
O2 Lu1 N3 116.0(5) . . ?
O2 Lu1 C21 87.0(5) . . ?
N1 Lu1 O1 89.9(5) . . ?
N1 Lu1 O2 172.0(5) . . ?
N1 Lu1 N2 101.2(6) . . ?
N1 Lu1 C20 110.9(7) . . ?
N1 Lu1 C19 88.8(6) . . ?
N1 Lu1 C18 63.7(5) . . ?
N1 Lu1 N3 71.2(5) . . ?
N1 Lu1 C21 100.3(5) . . ?
N1 Lu1 C40 93.4(7) . . ?
N2 Lu1 O2 85.0(5) . . ?
N2 Lu1 C20 85.2(5) . . ?
N2 Lu1 C19 108.7(5) . . ?
N2 Lu1 C18 98.6(5) . . ?
N2 Lu1 N3 69.9(5) . . ?
N2 Lu1 C21 61.6(5) . . ?
C20 Lu1 C21 27.3(7) . . ?
C19 Lu1 C20 29.4(7) . . ?
C19 Lu1 C18 28.7(5) . . ?
C19 Lu1 N3 47.2(5) . . ?
C19 Lu1 C21 47.2(5) . . ?
C18 Lu1 C20 47.4(7) . . ?
C18 Lu1 C21 47.6(5) . . ?
N3 Lu1 C20 46.6(7) . . ?
N3 Lu1 C18 28.7(4) . . ?
N3 Lu1 C21 29.2(5) . . ?
C40 Lu1 O2 81.9(6) . . ?
C40 Lu1 N2 86.2(7) . . ?
C40 Lu1 C20 155.4(9) . . ?
C40 Lu1 C19 164.3(7) . . ?
C40 Lu1 C18 157.1(7) . . ?
C40 Lu1 N3 147.6(7) . . ?
C40 Lu1 C21 146.7(7) . . ?
C40 Si1 C42 109.5(8) . . ?
C41 Si1 C40 109.9(8) . . ?
C41 Si1 C42 108.3(8) . . ?
C43 Si1 C40 110.4(8) . . ?
C43 Si1 C41 109.1(8) . . ?
C43 Si1 C42 109.6(8) . . ?
C44 O1 Lu1 112.7(9) . . ?
C47 O1 Lu1 134.5(9) . . ?
C47 O1 C44 111.9(11) . . ?
C48 O2 Lu1 127.2(10) . . ?
C48 O2 C51 112.7(11) . . ?
C51 O2 Lu1 120.1(9) . . ?
C1 N1 Lu1 121.8(13) . . ?
C1 N1 C4 106.9(15) . . ?
C4 N1 Lu1 131.2(11) . . ?
N1 C1 H1 124.4 . . ?
N1 C1 C2 111.3(17) . . ?
C2 C1 H1 124.4 . . ?
C1 C2 H2 126.8 . . ?
C1 C2 C3 106.4(16) . . ?
C3 C2 H2 126.8 . . ?
C2 C3 H3 127.2 . . ?
C2 C3 C4 105.6(18) . . ?
C4 C3 H3 127.2 . . ?
N1 C4 C3 109.7(16) . . ?
N1 C4 C5 120.9(17) . . ?
C3 C4 C5 129.4(19) . . ?
C39 N2 Lu1 118.5(12) . . ?
C36 N2 Lu1 129.8(12) . . ?
C36 N2 C39 107.3(16) . . ?
N2 C39 H39 125.0 . . ?
C38 C39 N2 109.9(16) . . ?
C38 C39 H39 125.0 . . ?
C39 C38 H38 126.9 . . ?
C39 C38 C37 106.2(15) . . ?
C37 C38 H38 126.9 . . ?
C38 C37 H37 126.9 . . ?
C36 C37 C38 106.2(17) . . ?
C36 C37 H37 126.9 . . ?
N2 C36 C37 110.2(16) . . ?
N2 C36 C23 121.3(15) . . ?
C37 C36 C23 128.4(17) . . ?
C4 C5 C6 112.1(14) . . ?
C4 C5 C12 115.1(15) . . ?
C12 C5 C6 104.5(14) . . ?
C18 C5 C4 105.1(16) . . ?
C18 C5 C6 108.4(14) . . ?
C18 C5 C12 111.7(14) . . ?
C11 C6 C5 118.8(10) . . ?
C11 C6 C7 120.0 . . ?
C7 C6 C5 121.2(10) . . ?
C6 C11 H11 120.0 . . ?
C6 C11 C10 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C10 H10 120.0 . . ?
C9 C10 C11 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C9 H9 120.0 . . ?
C10 C9 C8 120.0 . . ?
C8 C9 H9 120.0 . . ?
C9 C8 H8 120.0 . . ?
C7 C8 C9 120.0 . . ?
C7 C8 H8 120.0 . . ?
C6 C7 H7 120.0 . . ?
C8 C7 C6 120.0 . . ?
C8 C7 H7 120.0 . . ?
C13 C12 C5 119.9(11) . . ?
C13 C12 C17 120.0 . . ?
C17 C12 C5 120.1(11) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 C12 120.0 . . ?
C14 C13 H13 120.0 . . ?
C13 C14 H14 120.0 . . ?
C13 C14 C15 120.0 . . ?
C15 C14 H14 120.0 . . ?
C14 C15 H15 120.0 . . ?
C14 C15 C16 120.0 . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 120.0 . . ?
C17 C16 H16 120.0 . . ?
C12 C17 H17 120.0 . . ?
C16 C17 C12 120.0 . . ?
C16 C17 H17 120.0 . . ?
Lu1 C20 H20 116.2 . . ?
C19 C20 Lu1 72.3(12) . . ?
C19 C20 H20 125.4 . . ?
C21 C20 Lu1 78.0(13) . . ?
C21 C20 H20 125.4 . . ?
C21 C20 C19 109(2) . . ?
Lu1 C19 H19 110.6 . . ?
C20 C19 Lu1 78.3(12) . . ?
C20 C19 H19 125.9 . . ?
C18 C19 Lu1 77.8(10) . . ?
C18 C19 C20 108.2(18) . . ?
C18 C19 H19 125.9 . . ?
C5 C18 Lu1 112.4(12) . . ?
C19 C18 Lu1 73.4(11) . . ?
C19 C18 C5 131.4(17) . . ?
C19 C18 N3 106.7(16) . . ?
N3 C18 Lu1 75.2(9) . . ?
N3 C18 C5 121.6(15) . . ?
C18 N3 Lu1 76.1(9) . . ?
C18 N3 C21 109.0(13) . . ?
C18 N3 C22 125.9(14) . . ?
C21 N3 Lu1 78.3(9) . . ?
C21 N3 C22 125.0(14) . . ?
C22 N3 Lu1 114.5(10) . . ?
C20 C21 Lu1 74.7(13) . . ?
C20 C21 N3 106.6(18) . . ?
C20 C21 C23 130.6(19) . . ?
N3 C21 Lu1 72.6(9) . . ?
N3 C21 C23 122.6(14) . . ?
C23 C21 Lu1 113.9(13) . . ?
N3 C22 H22A 109.5 . . ?
N3 C22 H22B 109.5 . . ?
N3 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C36 C23 C30 113.3(15) . . ?
C21 C23 C36 102.2(13) . . ?
C21 C23 C30 107.6(19) . . ?
C24 C23 C36 117(2) . . ?
C24 C23 C21 113.0(16) . . ?
C24 C23 C30 103.5(14) . . ?
C25 C24 C23 120(2) . . ?
C29 C24 C23 118.7(19) . . ?
C29 C24 C25 121.0(19) . . ?
C24 C25 H25 120.3 . . ?
C24 C25 C26 119(2) . . ?
C26 C25 H25 120.3 . . ?
C25 C26 H26 119.4 . . ?
C27 C26 C25 121(2) . . ?
C27 C26 H26 119.4 . . ?
C26 C27 H27 120.6 . . ?
C26 C27 C28 119(2) . . ?
C28 C27 H27 120.6 . . ?
C27 C28 H28 118.8 . . ?
C27 C28 C29 122(2) . . ?
C29 C28 H28 118.8 . . ?
C24 C29 C28 117(2) . . ?
C24 C29 H29 121.7 . . ?
C28 C29 H29 121.7 . . ?
C35 C30 C23 118.4(13) . . ?
C35 C30 C31 120.0 . . ?
C31 C30 C23 121.6(13) . . ?
C30 C35 H35 120.0 . . ?
C30 C35 C34 120.0 . . ?
C34 C35 H35 120.0 . . ?
C35 C34 H34 120.0 . . ?
C33 C34 C35 120.0 . . ?
C33 C34 H34 120.0 . . ?
C34 C33 H33 120.0 . . ?
C34 C33 C32 120.0 . . ?
C32 C33 H33 120.0 . . ?
C33 C32 H32 120.0 . . ?
C31 C32 C33 120.0 . . ?
C31 C32 H32 120.0 . . ?
C30 C31 H31 120.0 . . ?
C32 C31 C30 120.0 . . ?
C32 C31 H31 120.0 . . ?
Lu1 C40 H40A 100.3 . . ?
Lu1 C40 H40B 100.3 . . ?
Si1 C40 Lu1 146.0(11) . . ?
Si1 C40 H40A 100.3 . . ?
Si1 C40 H40B 100.3 . . ?
H40A C40 H40B 104.3 . . ?
Si1 C41 H41A 109.5 . . ?
Si1 C41 H41B 109.5 . . ?
Si1 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
Si1 C42 H42A 109.5 . . ?
Si1 C42 H42B 109.5 . . ?
Si1 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
Si1 C43 H43A 109.9 . . ?
Si1 C43 H43B 109.3 . . ?
Si1 C43 H43C 109.2 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O1 C44 H44A 110.2 . . ?
O1 C44 H44B 110.2 . . ?
O1 C44 C45 107.3(10) . . ?
H44A C44 H44B 108.5 . . ?
C45 C44 H44A 110.2 . . ?
C45 C44 H44B 110.2 . . ?
C44 C45 H45A 110.6 . . ?
C44 C45 H45B 110.6 . . ?
C44 C45 C46 105.6(10) . . ?
H45A C45 H45B 108.7 . . ?
C46 C45 H45A 110.6 . . ?
C46 C45 H45B 110.6 . . ?
C45 C46 H46A 110.8 . . ?
C45 C46 H46B 110.8 . . ?
H46A C46 H46B 108.9 . . ?
C47 C46 C45 104.6(10) . . ?
C47 C46 H46A 110.8 . . ?
C47 C46 H46B 110.8 . . ?
O1 C47 C46 107.2(10) . . ?
O1 C47 H47A 110.3 . . ?
O1 C47 H47B 110.3 . . ?
C46 C47 H47A 110.3 . . ?
C46 C47 H47B 110.3 . . ?
H47A C47 H47B 108.5 . . ?
O2 C48 H48A 110.4 . . ?
O2 C48 H48B 110.4 . . ?
O2 C48 C49 106.8(11) . . ?
H48A C48 H48B 108.6 . . ?
C49 C48 H48A 110.4 . . ?
C49 C48 H48B 110.4 . . ?
C48 C49 H49A 110.7 . . ?
C48 C49 H49B 110.7 . . ?
C48 C49 C50 105.3(10) . . ?
H49A C49 H49B 108.8 . . ?
C50 C49 H49A 110.7 . . ?
C50 C49 H49B 110.7 . . ?
C49 C50 H50A 110.6 . . ?
C49 C50 H50B 110.6 . . ?
H50A C50 H50B 108.7 . . ?
C51 C50 C49 105.7(9) . . ?
C51 C50 H50A 110.6 . . ?
C51 C50 H50B 110.6 . . ?
O2 C51 C50 107.0(10) . . ?
O2 C51 H51A 110.3 . . ?
O2 C51 H51B 110.3 . . ?
C50 C51 H51A 110.3 . . ?
C50 C51 H51B 110.3 . . ?
H51A C51 H51B 108.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Lu1 O1 C44 C45 -177.7(16) . . . . ?
Lu1 O1 C47 C46 -175.6(16) . . . . ?
Lu1 O2 C48 C49 -163.0(15) . . . . ?
Lu1 O2 C51 C50 168.2(15) . . . . ?
Lu1 N1 C1 C2 -173.5(12) . . . . ?
Lu1 N1 C4 C3 175.0(12) . . . . ?
Lu1 N1 C4 C5 -6(3) . . . . ?
Lu1 N2 C39 C38 163.9(13) . . . . ?
Lu1 N2 C36 C37 -160.8(13) . . . . ?
Lu1 N2 C36 C23 24(3) . . . . ?
Lu1 C20 C19 C18 -72.9(14) . . . . ?
Lu1 C20 C21 N3 66.1(12) . . . . ?
Lu1 C20 C21 C23 -109(2) . . . . ?
Lu1 C19 C18 C5 106(2) . . . . ?
Lu1 C19 C18 N3 -68.4(12) . . . . ?
Lu1 C18 N3 C21 -72.1(11) . . . . ?
Lu1 C18 N3 C22 110.4(15) . . . . ?
Lu1 N3 C21 C20 -67.5(15) . . . . ?
Lu1 N3 C21 C23 107.7(17) . . . . ?
Lu1 C21 C23 C36 31.8(16) . . . . ?
Lu1 C21 C23 C24 -94.9(18) . . . . ?
Lu1 C21 C23 C30 151.4(11) . . . . ?
O1 C44 C45 C46 -5(3) . . . . ?
O2 C48 C49 C50 -15(3) . . . . ?
N1 C1 C2 C3 -3(2) . . . . ?
N1 C4 C5 C6 -94(2) . . . . ?
N1 C4 C5 C12 147.2(16) . . . . ?
N1 C4 C5 C18 24(2) . . . . ?
C1 N1 C4 C3 0(2) . . . . ?
C1 N1 C4 C5 178.7(16) . . . . ?
C1 C2 C3 C4 3(2) . . . . ?
C2 C3 C4 N1 -2(2) . . . . ?
C2 C3 C4 C5 179.5(19) . . . . ?
C3 C4 C5 C6 85(2) . . . . ?
C3 C4 C5 C12 -34(3) . . . . ?
C3 C4 C5 C18 -158(2) . . . . ?
C4 N1 C1 C2 2(2) . . . . ?
C4 C5 C6 C11 174.8(13) . . . . ?
C4 C5 C6 C7 -9(2) . . . . ?
C4 C5 C12 C13 51.3(18) . . . . ?
C4 C5 C12 C17 -127.8(14) . . . . ?
C4 C5 C18 Lu1 -26.9(16) . . . . ?
C4 C5 C18 C19 -114(2) . . . . ?
C4 C5 C18 N3 59(2) . . . . ?
N2 C39 C38 C37 -3(2) . . . . ?
N2 C36 C23 C21 -37(2) . . . . ?
N2 C36 C23 C24 87(2) . . . . ?
N2 C36 C23 C30 -152.1(17) . . . . ?
C39 N2 C36 C37 -5(2) . . . . ?
C39 N2 C36 C23 179.5(17) . . . . ?
C39 C38 C37 C36 0(2) . . . . ?
C38 C37 C36 N2 4(2) . . . . ?
C38 C37 C36 C23 178.4(19) . . . . ?
C37 C36 C23 C21 149.1(19) . . . . ?
C37 C36 C23 C24 -87(2) . . . . ?
C37 C36 C23 C30 34(3) . . . . ?
C36 N2 C39 C38 5(2) . . . . ?
C36 C23 C24 C25 -168.7(18) . . . . ?
C36 C23 C24 C29 7(3) . . . . ?
C36 C23 C30 C35 -59.0(18) . . . . ?
C36 C23 C30 C31 121.5(17) . . . . ?
C5 C6 C11 C10 176.5(15) . . . . ?
C5 C6 C7 C8 -176.4(15) . . . . ?
C5 C12 C13 C14 -179.1(13) . . . . ?
C5 C12 C17 C16 179.1(14) . . . . ?
C5 C18 N3 Lu1 -107.5(16) . . . . ?
C5 C18 N3 C21 -179.7(16) . . . . ?
C5 C18 N3 C22 3(3) . . . . ?
C6 C5 C12 C13 -72.1(14) . . . . ?
C6 C5 C12 C17 108.8(12) . . . . ?
C6 C5 C18 Lu1 93.0(13) . . . . ?
C6 C5 C18 C19 6(3) . . . . ?
C6 C5 C18 N3 179.0(14) . . . . ?
C6 C11 C10 C9 0.0 . . . . ?
C11 C6 C7 C8 0.0 . . . . ?
C11 C10 C9 C8 0.0 . . . . ?
C10 C9 C8 C7 0.0 . . . . ?
C9 C8 C7 C6 0.0 . . . . ?
C7 C6 C11 C10 0.0 . . . . ?
C12 C5 C6 C11 -60.0(15) . . . . ?
C12 C5 C6 C7 116.5(12) . . . . ?
C12 C5 C18 Lu1 -152.4(11) . . . . ?
C12 C5 C18 C19 120(2) . . . . ?
C12 C5 C18 N3 -66(2) . . . . ?
C12 C13 C14 C15 0.0 . . . . ?
C13 C12 C17 C16 0.0 . . . . ?
C13 C14 C15 C16 0.0 . . . . ?
C14 C15 C16 C17 0.0 . . . . ?
C15 C16 C17 C12 0.0 . . . . ?
C17 C12 C13 C14 0.0 . . . . ?
C20 C19 C18 Lu1 73.2(15) . . . . ?
C20 C19 C18 C5 179(2) . . . . ?
C20 C19 C18 N3 5(2) . . . . ?
C20 C21 C23 C36 122(2) . . . . ?
C20 C21 C23 C24 -5(3) . . . . ?
C20 C21 C23 C30 -119(2) . . . . ?
C19 C20 C21 Lu1 -66.2(16) . . . . ?
C19 C20 C21 N3 0(2) . . . . ?
C19 C20 C21 C23 -174.8(19) . . . . ?
C19 C18 N3 Lu1 67.2(13) . . . . ?
C19 C18 N3 C21 -4.9(19) . . . . ?
C19 C18 N3 C22 177.6(15) . . . . ?
C18 C5 C6 C11 59.2(17) . . . . ?
C18 C5 C6 C7 -124.3(13) . . . . ?
C18 C5 C12 C13 171.0(11) . . . . ?
C18 C5 C12 C17 -8.1(18) . . . . ?
C18 N3 C21 Lu1 70.7(11) . . . . ?
C18 N3 C21 C20 3(2) . . . . ?
C18 N3 C21 C23 178.4(17) . . . . ?
N3 C21 C23 C36 -52(2) . . . . ?
N3 C21 C23 C24 -178.9(17) . . . . ?
N3 C21 C23 C30 67(2) . . . . ?
C21 C20 C19 Lu1 70.0(17) . . . . ?
C21 C20 C19 C18 -3(2) . . . . ?
C21 C23 C24 C25 -50(3) . . . . ?
C21 C23 C24 C29 126(2) . . . . ?
C21 C23 C30 C35 -171.1(11) . . . . ?
C21 C23 C30 C31 9.4(18) . . . . ?
C22 N3 C21 Lu1 -111.8(15) . . . . ?
C22 N3 C21 C20 -179.3(17) . . . . ?
C22 N3 C21 C23 -4(3) . . . . ?
C23 C24 C25 C26 -179.4(18) . . . . ?
C23 C24 C29 C28 175.0(18) . . . . ?
C23 C30 C35 C34 -179.5(14) . . . . ?
C23 C30 C31 C32 179.5(14) . . . . ?
C24 C23 C30 C35 69.0(19) . . . . ?
C24 C23 C30 C31 -110.5(17) . . . . ?
C24 C25 C26 C27 0(3) . . . . ?
C25 C24 C29 C28 -9(3) . . . . ?
C25 C26 C27 C28 1(3) . . . . ?
C26 C27 C28 C29 -6(3) . . . . ?
C27 C28 C29 C24 10(3) . . . . ?
C29 C24 C25 C26 5(3) . . . . ?
C30 C23 C24 C25 66(2) . . . . ?
C30 C23 C24 C29 -118(2) . . . . ?
C30 C35 C34 C33 0.0 . . . . ?
C35 C30 C31 C32 0.0 . . . . ?
C35 C34 C33 C32 0.0 . . . . ?
C34 C33 C32 C31 0.0 . . . . ?
C33 C32 C31 C30 0.0 . . . . ?
C31 C30 C35 C34 0.0 . . . . ?
C44 O1 C47 C46 17(3) . . . . ?
C44 C45 C46 C47 14(3) . . . . ?
C45 C46 C47 O1 -19(3) . . . . ?
C47 O1 C44 C45 -7(3) . . . . ?
C48 O2 C51 C50 -11(3) . . . . ?
C48 C49 C50 C51 8(3) . . . . ?
C49 C50 C51 O2 1(3) . . . . ?
C51 O2 C48 C49 16(3) . . . . ?

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

data_2a
_database_code_depnum_ccdc_archive 'CCDC 2192984'
loop_
_audit_author_name
_audit_author_address
'Dianjun Guo'
;Anhui Normal University
China
;
_audit_update_record             
;
2022-08-13 deposited with the CCDC.	2023-07-19 downloaded from the CCDC.
;
_audit_creation_date             2022-03-30
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C69 H59 N6 O Y'
_chemical_formula_sum            'C69 H59 N6 O Y'
_chemical_formula_weight         1077.13
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   14.43(7)
_cell_length_b                   16.35(7)
_cell_length_c                   17.84(8)
_cell_angle_alpha                98.03(5)
_cell_angle_beta                 94.36(5)
_cell_angle_gamma                116.15(5)
_cell_volume                     3698(28)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4434
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      19.60
_cell_measurement_theta_min      2.50
_shelx_estimated_absorpt_T_max   0.852
_shelx_estimated_absorpt_T_min   0.839
_exptl_absorpt_coefficient_mu    0.826
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5073
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1047 before and 0.0596 after correction.
The Ratio of minimum to maximum transmission is 0.6805.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light black'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    0.967
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1124
_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  0.1406
_diffrn_reflns_av_unetI/netI     0.2286
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            41043
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.630
_diffrn_reflns_theta_min         1.414
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6462
_reflns_number_total             16609
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.390
_refine_diff_density_min         -0.617
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.883
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     695
_refine_ls_number_reflns         16609
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.1860
_refine_ls_R_factor_gt           0.0690
_refine_ls_restrained_S_all      0.883
_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)+(0.0614P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1323
_refine_ls_wR_factor_ref         0.1669
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C36) \\sim Ueq, Uanis(C37) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
3.a Ternary CH refined with riding coordinates:
 C20(H20), C19(H19)
3.b Secondary CH2 refined with riding coordinates:
 C39(H39A,H39B), C38(H38A,H38B), C37(H37A,H37B), C36(H36A,H36B)
3.c Aromatic/amide H refined with riding coordinates:
 N4(H4), C00I(H00I), C2(H2), C00T(H00T), C3(H3), C55(H55), C31(H31),
 C00Y(H00Y), C1(H1), C56(H56), C42(H42), C29(H29), C28(H28), C25(H25), C7(H7),
 C58(H58), C61(H61), C17(H17), C13(H13), C57(H57), C15(H15), C11(H11), C43(H43),
  C52(H52), C46(H46), C33(H33), C16(H16), C35(H35), C44(H44), C32(H32),
 C34(H34), C14(H14), C65(H65), C48(H48), C8(H8), C27(H27), C45(H45), C9(H9),
 C10(H10), C26(H26), C62(H62), C51(H51), C49(H49), C50(H50), C64(H64), C63(H63)
3.d Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Y1 Y 0.75599(3) 0.66190(3) 0.26266(2) 0.04506(15) Uani 1 1 d . . . . .
O1 O 0.7286(2) 0.5979(2) 0.12567(15) 0.0575(8) Uani 1 1 d . . . . .
N5 N 0.6795(3) 0.5050(2) 0.26308(18) 0.0493(9) Uani 1 1 d . . . . .
N3 N 0.8706(2) 0.8585(2) 0.30677(17) 0.0427(8) Uani 1 1 d . . . . .
N2 N 0.7781(2) 0.7069(2) 0.39774(18) 0.0478(9) Uani 1 1 d . . . . .
N6 N 0.7547(3) 0.4867(2) 0.3038(2) 0.0538(9) Uani 1 1 d . . . . .
N4 N 0.5669(3) 0.6008(2) 0.24249(19) 0.0544(9) Uani 1 1 d . . . . .
H4 H 0.547326 0.643102 0.253642 0.065 Uiso 1 1 calc R U . . .
N1 N 0.9331(2) 0.7109(2) 0.24778(18) 0.0502(9) Uani 1 1 d . . . . .
C18 C 0.8735(3) 0.8441(3) 0.2276(2) 0.0444(10) Uani 1 1 d . . . . .
C21 C 0.7683(3) 0.8387(3) 0.3190(2) 0.0442(10) Uani 1 1 d . . . . .
C5 C 0.9722(3) 0.8550(3) 0.1939(2) 0.0466(11) Uani 1 1 d . . . . .
C20 C 0.7082(3) 0.8096(3) 0.2474(2) 0.0472(11) Uani 1 1 d . . . . .
H20 H 0.637290 0.803065 0.237246 0.057 Uiso 1 1 calc R U . . .
C23 C 0.7371(3) 0.8406(3) 0.4008(2) 0.0459(11) Uani 1 1 d . . . . .
C4 C 1.0079(3) 0.7895(3) 0.2274(2) 0.0486(11) Uani 1 1 d . . . . .
C00F C 0.7795(3) 0.7871(3) 0.4424(2) 0.0435(11) Uani 1 1 d . . . . .
C54 C 0.5034(3) 0.4367(3) 0.1906(2) 0.0506(11) Uani 1 1 d . . . . .
C41 C 0.6147(3) 0.3938(3) 0.3733(2) 0.0541(12) Uani 1 1 d . . . . .
C00I C 0.8216(3) 0.6721(3) 0.4493(3) 0.0556(12) Uani 1 1 d . . . . .
H00I H 0.830233 0.618970 0.436813 0.067 Uiso 1 1 calc R U . . .
C12 C 0.9433(3) 0.8265(3) 0.1037(2) 0.0548(12) Uani 1 1 d . . . . .
C24 C 0.7772(3) 0.9416(3) 0.4451(3) 0.0518(11) Uani 1 1 d . . . . .
C30 C 0.6150(3) 0.7953(3) 0.3898(2) 0.0497(11) Uani 1 1 d . . . . .
C22 C 0.9619(3) 0.8922(3) 0.3680(2) 0.0511(11) Uani 1 1 d . . . . .
H22A H 0.953420 0.843684 0.395693 0.077 Uiso 1 1 calc R U . . .
H22B H 0.966693 0.945010 0.402539 0.077 Uiso 1 1 calc R U . . .
H22C H 1.024564 0.909735 0.345451 0.077 Uiso 1 1 calc R U . . .
C40 C 0.7230(3) 0.4340(3) 0.3542(2) 0.0516(11) Uani 1 1 d . . . . .
C59 C 0.5965(3) 0.4310(3) 0.2157(2) 0.0521(11) Uani 1 1 d . . . . .
C53 C 0.4885(3) 0.5181(3) 0.2185(2) 0.0504(11) Uani 1 1 d . . . . .
C19 C 0.7734(3) 0.8135(3) 0.1909(2) 0.0472(11) Uani 1 1 d . . . . .
H19 H 0.753903 0.808714 0.136032 0.057 Uiso 1 1 calc R U . . .
C2 C 1.0916(4) 0.7148(3) 0.2720(3) 0.0618(13) Uani 1 1 d . . . . .
H2 H 1.143331 0.698582 0.287123 0.074 Uiso 1 1 calc R U . . .
C47 C 0.8009(4) 0.4127(3) 0.3964(3) 0.0587(12) Uani 1 1 d . . . . .
C00T C 0.8502(3) 0.7271(3) 0.5217(2) 0.0550(12) Uani 1 1 d . . . . .
H00T H 0.881315 0.718219 0.565375 0.066 Uiso 1 1 calc R U . . .
C60 C 0.3804(3) 0.5050(3) 0.2224(2) 0.0571(12) Uani 1 1 d . . . . .
C3 C 1.1054(3) 0.7938(3) 0.2425(2) 0.0630(13) Uani 1 1 d . . . . .
H3 H 1.168360 0.840354 0.234581 0.076 Uiso 1 1 calc R U . . .
C55 C 0.4218(3) 0.3611(3) 0.1380(2) 0.0629(13) Uani 1 1 d . . . . .
H55 H 0.362149 0.365698 0.120938 0.075 Uiso 1 1 calc R U . . .
C31 C 0.5565(3) 0.7108(3) 0.4119(2) 0.0580(12) Uani 1 1 d . . . . .
H31 H 0.589456 0.678555 0.430743 0.070 Uiso 1 1 calc R U . . .
C00Y C 0.8227(3) 0.8000(3) 0.5163(2) 0.0534(12) Uani 1 1 d . . . . .
H00Y H 0.832484 0.847699 0.556101 0.064 Uiso 1 1 calc R U . . .
C1 C 0.9864(3) 0.6659(3) 0.2741(2) 0.0556(12) Uani 1 1 d . . . . .
H1 H 0.955500 0.610028 0.291040 0.067 Uiso 1 1 calc R U . . .
C56 C 0.4291(4) 0.2805(3) 0.1116(3) 0.0783(15) Uani 1 1 d . . . . .
H56 H 0.375604 0.231730 0.076774 0.094 Uiso 1 1 calc R U . . .
C42 C 0.5708(4) 0.4510(4) 0.3989(3) 0.0653(13) Uani 1 1 d . . . . .
H42 H 0.610800 0.515029 0.406351 0.078 Uiso 1 1 calc R U . . .
C29 C 0.7492(4) 0.9548(3) 0.5170(3) 0.0660(13) Uani 1 1 d . . . . .
H29 H 0.707701 0.903063 0.536611 0.079 Uiso 1 1 calc R U . . .
C6 C 1.0574(3) 0.9582(3) 0.2103(2) 0.0573(12) Uani 1 1 d . . . . .
C28 C 0.7810(4) 1.0428(4) 0.5605(3) 0.0833(16) Uani 1 1 d . . . . .
H28 H 0.760908 1.049637 0.608366 0.100 Uiso 1 1 calc R U . . .
C25 C 0.8371(3) 1.0193(3) 0.4159(3) 0.0647(13) Uani 1 1 d . . . . .
H25 H 0.856037 1.012566 0.367613 0.078 Uiso 1 1 calc R U . . .
C7 C 1.0428(4) 1.0306(4) 0.2470(3) 0.0789(16) Uani 1 1 d . . . . .
H7 H 0.980003 1.017804 0.265090 0.095 Uiso 1 1 calc R U . . .
C58 C 0.5976(4) 0.3454(3) 0.1892(3) 0.0688(14) Uani 1 1 d . . . . .
H58 H 0.654683 0.337414 0.207021 0.083 Uiso 1 1 calc R U . . .
C39 C 0.6590(4) 0.5958(3) 0.0617(2) 0.0705(14) Uani 1 1 d . . . . .
H39A H 0.694462 0.646794 0.035673 0.085 Uiso 1 1 calc R U . . .
H39B H 0.598283 0.599299 0.078614 0.085 Uiso 1 1 calc R U . . .
C61 C 0.3492(4) 0.5670(4) 0.1965(3) 0.0707(14) Uani 1 1 d . . . . .
H61 H 0.394606 0.614984 0.174855 0.085 Uiso 1 1 calc R U . . .
C17 C 0.9143(3) 0.8818(3) 0.0624(3) 0.0707(14) Uani 1 1 d . . . . .
H17 H 0.912182 0.934207 0.088381 0.085 Uiso 1 1 calc R U . . .
C13 C 0.9490(4) 0.7510(4) 0.0622(3) 0.0681(14) Uani 1 1 d . . . . .
H13 H 0.970664 0.715773 0.088663 0.082 Uiso 1 1 calc R U . . .
C57 C 0.5180(5) 0.2749(3) 0.1386(3) 0.0806(16) Uani 1 1 d . . . . .
H57 H 0.523577 0.221071 0.121584 0.097 Uiso 1 1 calc R U . . .
C38 C 0.7719(4) 0.5353(3) 0.0995(2) 0.0659(13) Uani 1 1 d . . . . .
H38A H 0.846018 0.570489 0.098139 0.079 Uiso 1 1 calc R U . . .
H38B H 0.762817 0.492519 0.134133 0.079 Uiso 1 1 calc R U . . .
C15 C 0.8922(4) 0.7805(5) -0.0560(3) 0.0935(19) Uani 1 1 d . . . . .
H15 H 0.873305 0.764129 -0.108985 0.112 Uiso 1 1 calc R U . . .
C11 C 1.1521(4) 0.9810(4) 0.1820(3) 0.0787(16) Uani 1 1 d . . . . .
H11 H 1.163803 0.934070 0.155419 0.094 Uiso 1 1 calc R U . . .
C43 C 0.4700(4) 0.4152(5) 0.4133(3) 0.0830(16) Uani 1 1 d . . . . .
H43 H 0.442766 0.454759 0.431603 0.100 Uiso 1 1 calc R U . . .
C52 C 0.7866(4) 0.3858(4) 0.4667(3) 0.0862(17) Uani 1 1 d . . . . .
H52 H 0.728637 0.381033 0.488985 0.103 Uiso 1 1 calc R U . . .
C46 C 0.5519(4) 0.2974(3) 0.3617(3) 0.0740(15) Uani 1 1 d . . . . .
H46 H 0.579119 0.257175 0.345116 0.089 Uiso 1 1 calc R U . . .
C33 C 0.3990(4) 0.7211(5) 0.3779(3) 0.0874(18) Uani 1 1 d . . . . .
H33 H 0.326770 0.696569 0.374336 0.105 Uiso 1 1 calc R U . . .
C16 C 0.8889(4) 0.8573(4) -0.0174(3) 0.0847(17) Uani 1 1 d . . . . .
H16 H 0.869673 0.893510 -0.044464 0.102 Uiso 1 1 calc R U . . .
C35 C 0.5623(4) 0.8414(3) 0.3621(3) 0.0706(14) Uani 1 1 d . . . . .
H35 H 0.599672 0.898384 0.347992 0.085 Uiso 1 1 calc R U . . .
C37 C 0.7175(4) 0.4847(4) 0.0238(3) 0.0799(15) Uani 1 1 d . U . . .
H37A H 0.694247 0.418742 0.020811 0.096 Uiso 1 1 calc R U . . .
H37B H 0.763268 0.505320 -0.014048 0.096 Uiso 1 1 calc R U . . .
C44 C 0.4090(4) 0.3205(6) 0.4006(3) 0.092(2) Uani 1 1 d . . . . .
H44 H 0.340149 0.296269 0.409636 0.111 Uiso 1 1 calc R U . . .
C32 C 0.4478(4) 0.6750(4) 0.4054(3) 0.0770(16) Uani 1 1 d . . . . .
H32 H 0.408804 0.618880 0.420252 0.092 Uiso 1 1 calc R U . . .
C34 C 0.4545(4) 0.8029(4) 0.3555(3) 0.0871(17) Uani 1 1 d . . . . .
H34 H 0.419839 0.833324 0.335585 0.104 Uiso 1 1 calc R U . . .
C14 C 0.9237(4) 0.7257(4) -0.0168(3) 0.0844(16) Uani 1 1 d . . . . .
H14 H 0.927463 0.674250 -0.043123 0.101 Uiso 1 1 calc R U . . .
C65 C 0.3105(4) 0.4333(4) 0.2559(3) 0.0785(16) Uani 1 1 d . . . . .
H65 H 0.330573 0.391302 0.272601 0.094 Uiso 1 1 calc R U . . .
C48 C 0.8876(4) 0.4197(4) 0.3654(3) 0.0844(16) Uani 1 1 d . . . . .
H48 H 0.897826 0.438225 0.318489 0.101 Uiso 1 1 calc R U . . .
C8 C 1.1199(5) 1.1227(4) 0.2578(3) 0.098(2) Uani 1 1 d . . . . .
H8 H 1.108199 1.170063 0.283223 0.118 Uiso 1 1 calc R U . . .
C36 C 0.6280(4) 0.5030(4) 0.0099(3) 0.0928(17) Uani 1 1 d . U . . .
H36A H 0.565767 0.454720 0.022781 0.111 Uiso 1 1 calc R U . . .
H36B H 0.614715 0.506477 -0.043426 0.111 Uiso 1 1 calc R U . . .
C27 C 0.8428(4) 1.1197(4) 0.5317(4) 0.0884(18) Uani 1 1 d . . . . .
H27 H 0.866279 1.178935 0.560769 0.106 Uiso 1 1 calc R U . . .
C45 C 0.4486(4) 0.2621(4) 0.3751(3) 0.0927(19) Uani 1 1 d . . . . .
H45 H 0.406663 0.198213 0.366587 0.111 Uiso 1 1 calc R U . . .
C9 C 1.2122(6) 1.1434(4) 0.2313(4) 0.106(2) Uani 1 1 d . . . . .
H9 H 1.263771 1.204653 0.238822 0.127 Uiso 1 1 calc R U . . .
C10 C 1.2285(4) 1.0725(5) 0.1930(4) 0.098(2) Uani 1 1 d . . . . .
H10 H 1.291188 1.086297 0.174515 0.118 Uiso 1 1 calc R U . . .
C26 C 0.8695(4) 1.1090(4) 0.4600(4) 0.0898(17) Uani 1 1 d . . . . .
H26 H 0.909284 1.161097 0.440183 0.108 Uiso 1 1 calc R U . . .
C62 C 0.2471(5) 0.5559(5) 0.2036(3) 0.101(2) Uani 1 1 d . . . . .
H62 H 0.224923 0.595916 0.185368 0.122 Uiso 1 1 calc R U . . .
C51 C 0.8620(6) 0.3660(4) 0.5037(4) 0.108(2) Uani 1 1 d . . . . .
H51 H 0.852958 0.347606 0.550779 0.129 Uiso 1 1 calc R U . . .
C49 C 0.9610(5) 0.3992(5) 0.4036(4) 0.111(2) Uani 1 1 d . . . . .
H49 H 1.019028 0.403800 0.381588 0.133 Uiso 1 1 calc R U . . .
C50 C 0.9481(5) 0.3729(4) 0.4724(5) 0.110(2) Uani 1 1 d . . . . .
H50 H 0.997128 0.359715 0.497809 0.131 Uiso 1 1 calc R U . . .
C64 C 0.2113(5) 0.4252(5) 0.2640(4) 0.107(2) Uani 1 1 d . . . . .
H64 H 0.166591 0.378673 0.287351 0.129 Uiso 1 1 calc R U . . .
C63 C 0.1796(5) 0.4849(6) 0.2381(4) 0.122(2) Uani 1 1 d . . . . .
H63 H 0.113244 0.478494 0.243217 0.146 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Y1 O1 2.450(11) . ?
Y1 N5 2.304(10) . ?
Y1 N3 2.846(12) . ?
Y1 N2 2.373(11) . ?
Y1 N4 2.433(12) . ?
Y1 N1 2.368(11) . ?
Y1 C18 2.894(11) . ?
Y1 C21 2.848(12) . ?
Y1 C20 2.830(11) . ?
Y1 C19 2.870(10) . ?
O1 C39 1.449(7) . ?
O1 C38 1.460(7) . ?
N5 N6 1.422(6) . ?
N5 C59 1.378(6) . ?
N3 C18 1.406(8) . ?
N3 C21 1.408(8) . ?
N3 C22 1.485(7) . ?
N2 C00F 1.428(7) . ?
N2 C00I 1.392(6) . ?
N6 C40 1.301(6) . ?
N4 H4 0.8600 . ?
N4 C53 1.308(6) . ?
N1 C4 1.384(6) . ?
N1 C1 1.376(6) . ?
C18 C5 1.536(8) . ?
C18 C19 1.376(8) . ?
C21 C20 1.382(7) . ?
C21 C23 1.558(8) . ?
C5 C4 1.546(7) . ?
C5 C12 1.581(9) . ?
C5 C6 1.557(8) . ?
C20 H20 0.9800 . ?
C20 C19 1.420(7) . ?
C23 C00F 1.509(6) . ?
C23 C24 1.553(8) . ?
C23 C30 1.565(9) . ?
C4 C3 1.381(8) . ?
C00F C00Y 1.362(8) . ?
C54 C59 1.429(8) . ?
C54 C53 1.467(8) . ?
C54 C55 1.421(7) . ?
C41 C40 1.492(8) . ?
C41 C42 1.390(7) . ?
C41 C46 1.403(8) . ?
C00I H00I 0.9300 . ?
C00I C00T 1.384(7) . ?
C12 C17 1.417(7) . ?
C12 C13 1.385(8) . ?
C24 C29 1.391(8) . ?
C24 C25 1.385(7) . ?
C30 C31 1.397(7) . ?
C30 C35 1.395(7) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C40 C47 1.497(7) . ?
C59 C58 1.421(8) . ?
C53 C60 1.486(9) . ?
C19 H19 0.9800 . ?
C2 H2 0.9300 . ?
C2 C3 1.402(8) . ?
C2 C1 1.375(8) . ?
C47 C52 1.387(8) . ?
C47 C48 1.372(8) . ?
C00T H00T 0.9300 . ?
C00T C00Y 1.425(7) . ?
C60 C61 1.395(7) . ?
C60 C65 1.412(7) . ?
C3 H3 0.9300 . ?
C55 H55 0.9300 . ?
C55 C56 1.386(8) . ?
C31 H31 0.9300 . ?
C31 C32 1.400(9) . ?
C00Y H00Y 0.9300 . ?
C1 H1 0.9300 . ?
C56 H56 0.9300 . ?
C56 C57 1.382(8) . ?
C42 H42 0.9300 . ?
C42 C43 1.369(8) . ?
C29 H29 0.9300 . ?
C29 C28 1.391(8) . ?
C6 C7 1.377(8) . ?
C6 C11 1.405(8) . ?
C28 H28 0.9300 . ?
C28 C27 1.381(8) . ?
C25 H25 0.9300 . ?
C25 C26 1.416(8) . ?
C7 H7 0.9300 . ?
C7 C8 1.398(8) . ?
C58 H58 0.9300 . ?
C58 C57 1.360(7) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 C36 1.518(8) . ?
C61 H61 0.9300 . ?
C61 C62 1.421(9) . ?
C17 H17 0.9300 . ?
C17 C16 1.399(9) . ?
C13 H13 0.9300 . ?
C13 C14 1.385(9) . ?
C57 H57 0.9300 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 C37 1.441(8) . ?
C15 H15 0.9300 . ?
C15 C16 1.368(9) . ?
C15 C14 1.409(8) . ?
C11 H11 0.9300 . ?
C11 C10 1.388(8) . ?
C43 H43 0.9300 . ?
C43 C44 1.377(9) . ?
C52 H52 0.9300 . ?
C52 C51 1.410(8) . ?
C46 H46 0.9300 . ?
C46 C45 1.396(9) . ?
C33 H33 0.9300 . ?
C33 C32 1.350(7) . ?
C33 C34 1.360(8) . ?
C16 H16 0.9300 . ?
C35 H35 0.9300 . ?
C35 C34 1.385(9) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 C36 1.461(8) . ?
C44 H44 0.9300 . ?
C44 C45 1.358(8) . ?
C32 H32 0.9300 . ?
C34 H34 0.9300 . ?
C14 H14 0.9300 . ?
C65 H65 0.9300 . ?
C65 C64 1.399(9) . ?
C48 H48 0.9300 . ?
C48 C49 1.402(8) . ?
C8 H8 0.9300 . ?
C8 C9 1.362(10) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C27 H27 0.9300 . ?
C27 C26 1.374(9) . ?
C45 H45 0.9300 . ?
C9 H9 0.9300 . ?
C9 C10 1.381(9) . ?
C10 H10 0.9300 . ?
C26 H26 0.9300 . ?
C62 H62 0.9300 . ?
C62 C63 1.403(9) . ?
C51 H51 0.9300 . ?
C51 C50 1.367(9) . ?
C49 H49 0.9300 . ?
C49 C50 1.355(10) . ?
C50 H50 0.9300 . ?
C64 H64 0.9300 . ?
C64 C63 1.366(9) . ?
C63 H63 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Y1 N3 116.18(11) . . ?
O1 Y1 C18 87.9(2) . . ?
O1 Y1 C21 122.74(11) . . ?
O1 Y1 C20 97.0(2) . . ?
O1 Y1 C19 76.4(3) . . ?
N5 Y1 O1 79.09(18) . . ?
N5 Y1 N3 163.55(14) . . ?
N5 Y1 N2 94.59(16) . . ?
N5 Y1 N4 70.82(13) . . ?
N5 Y1 N1 108.36(14) . . ?
N5 Y1 C18 164.78(13) . . ?
N5 Y1 C21 147.9(2) . . ?
N5 Y1 C20 142.4(3) . . ?
N5 Y1 C19 149.97(18) . . ?
N3 Y1 C18 28.34(19) . . ?
N3 Y1 C21 28.6(2) . . ?
N3 Y1 C19 46.1(3) . . ?
N2 Y1 O1 173.53(12) . . ?
N2 Y1 N3 69.96(11) . . ?
N2 Y1 N4 95.64(13) . . ?
N2 Y1 C18 98.2(2) . . ?
N2 Y1 C21 63.56(13) . . ?
N2 Y1 C20 88.89(18) . . ?
N2 Y1 C19 110.0(3) . . ?
N4 Y1 O1 83.65(12) . . ?
N4 Y1 N3 115.06(13) . . ?
N4 Y1 C18 115.82(14) . . ?
N4 Y1 C21 87.34(18) . . ?
N4 Y1 C20 71.6(2) . . ?
N4 Y1 C19 89.35(15) . . ?
N1 Y1 O1 81.86(14) . . ?
N1 Y1 N3 70.03(15) . . ?
N1 Y1 N2 99.01(14) . . ?
N1 Y1 N4 165.35(14) . . ?
N1 Y1 C18 61.51(15) . . ?
N1 Y1 C21 98.65(17) . . ?
N1 Y1 C20 108.0(2) . . ?
N1 Y1 C19 85.13(16) . . ?
C21 Y1 C18 47.1(3) . . ?
C21 Y1 C19 47.0(3) . . ?
C20 Y1 N3 46.4(3) . . ?
C20 Y1 C18 46.6(3) . . ?
C20 Y1 C21 28.18(18) . . ?
C20 Y1 C19 28.85(16) . . ?
C19 Y1 C18 27.61(18) . . ?
C39 O1 Y1 131.5(3) . . ?
C39 O1 C38 107.9(4) . . ?
C38 O1 Y1 119.5(3) . . ?
N6 N5 Y1 107.4(3) . . ?
C59 N5 Y1 131.5(3) . . ?
C59 N5 N6 117.6(4) . . ?
C18 N3 Y1 77.7(2) . . ?
C18 N3 C21 109.4(3) . . ?
C18 N3 C22 125.4(4) . . ?
C21 N3 Y1 75.7(2) . . ?
C21 N3 C22 125.2(4) . . ?
C22 N3 Y1 114.8(2) . . ?
C00F N2 Y1 129.5(3) . . ?
C00I N2 Y1 123.8(4) . . ?
C00I N2 C00F 104.7(4) . . ?
C40 N6 N5 117.1(4) . . ?
Y1 N4 H4 112.9 . . ?
C53 N4 Y1 134.3(3) . . ?
C53 N4 H4 112.9 . . ?
C4 N1 Y1 133.0(3) . . ?
C1 N1 Y1 120.5(3) . . ?
C1 N1 C4 105.6(5) . . ?
N3 C18 Y1 73.9(2) . . ?
N3 C18 C5 123.1(4) . . ?
C5 C18 Y1 112.9(3) . . ?
C19 C18 Y1 75.2(3) . . ?
C19 C18 N3 107.1(4) . . ?
C19 C18 C5 129.6(5) . . ?
N3 C21 Y1 75.6(2) . . ?
N3 C21 C23 122.1(3) . . ?
C20 C21 Y1 75.2(3) . . ?
C20 C21 N3 106.4(4) . . ?
C20 C21 C23 131.1(5) . . ?
C23 C21 Y1 109.3(3) . . ?
C18 C5 C4 106.4(4) . . ?
C18 C5 C12 108.5(4) . . ?
C18 C5 C6 111.5(4) . . ?
C4 C5 C12 111.3(4) . . ?
C4 C5 C6 113.7(5) . . ?
C6 C5 C12 105.4(3) . . ?
Y1 C20 H20 124.7 . . ?
C21 C20 Y1 76.6(3) . . ?
C21 C20 H20 124.7 . . ?
C21 C20 C19 108.8(5) . . ?
C19 C20 Y1 77.1(3) . . ?
C19 C20 H20 124.7 . . ?
C21 C23 C30 106.7(3) . . ?
C00F C23 C21 108.2(4) . . ?
C00F C23 C24 111.8(4) . . ?
C00F C23 C30 112.2(4) . . ?
C24 C23 C21 111.5(4) . . ?
C24 C23 C30 106.4(3) . . ?
N1 C4 C5 118.4(5) . . ?
C3 C4 N1 110.0(4) . . ?
C3 C4 C5 131.6(4) . . ?
N2 C00F C23 116.6(4) . . ?
C00Y C00F N2 110.2(4) . . ?
C00Y C00F C23 133.1(5) . . ?
C59 C54 C53 121.9(4) . . ?
C55 C54 C59 119.5(5) . . ?
C55 C54 C53 118.5(5) . . ?
C42 C41 C40 120.7(5) . . ?
C42 C41 C46 117.9(5) . . ?
C46 C41 C40 121.3(5) . . ?
N2 C00I H00I 124.5 . . ?
C00T C00I N2 110.9(5) . . ?
C00T C00I H00I 124.5 . . ?
C17 C12 C5 119.4(5) . . ?
C13 C12 C5 122.7(4) . . ?
C13 C12 C17 117.9(5) . . ?
C29 C24 C23 118.4(4) . . ?
C25 C24 C23 123.4(5) . . ?
C25 C24 C29 118.2(5) . . ?
C31 C30 C23 121.1(4) . . ?
C35 C30 C23 120.5(5) . . ?
C35 C30 C31 118.2(5) . . ?
N3 C22 H22A 109.5 . . ?
N3 C22 H22B 109.5 . . ?
N3 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N6 C40 C41 124.6(4) . . ?
N6 C40 C47 117.6(5) . . ?
C41 C40 C47 117.8(5) . . ?
N5 C59 C54 121.1(5) . . ?
N5 C59 C58 122.7(5) . . ?
C58 C59 C54 116.2(4) . . ?
N4 C53 C54 122.3(5) . . ?
N4 C53 C60 119.0(5) . . ?
C54 C53 C60 118.6(4) . . ?
Y1 C19 H19 125.2 . . ?
C18 C19 Y1 77.2(3) . . ?
C18 C19 C20 108.2(5) . . ?
C18 C19 H19 125.2 . . ?
C20 C19 Y1 74.0(3) . . ?
C20 C19 H19 125.2 . . ?
C3 C2 H2 126.8 . . ?
C1 C2 H2 126.8 . . ?
C1 C2 C3 106.5(4) . . ?
C52 C47 C40 120.8(5) . . ?
C48 C47 C40 119.9(5) . . ?
C48 C47 C52 119.3(5) . . ?
C00I C00T H00T 126.7 . . ?
C00I C00T C00Y 106.6(4) . . ?
C00Y C00T H00T 126.7 . . ?
C61 C60 C53 119.9(4) . . ?
C61 C60 C65 119.4(5) . . ?
C65 C60 C53 120.7(5) . . ?
C4 C3 C2 107.1(4) . . ?
C4 C3 H3 126.5 . . ?
C2 C3 H3 126.5 . . ?
C54 C55 H55 119.2 . . ?
C56 C55 C54 121.6(5) . . ?
C56 C55 H55 119.2 . . ?
C30 C31 H31 120.2 . . ?
C30 C31 C32 119.6(5) . . ?
C32 C31 H31 120.2 . . ?
C00F C00Y C00T 107.6(4) . . ?
C00F C00Y H00Y 126.2 . . ?
C00T C00Y H00Y 126.2 . . ?
N1 C1 H1 124.5 . . ?
C2 C1 N1 110.9(5) . . ?
C2 C1 H1 124.5 . . ?
C55 C56 H56 120.9 . . ?
C57 C56 C55 118.1(5) . . ?
C57 C56 H56 120.9 . . ?
C41 C42 H42 119.2 . . ?
C43 C42 C41 121.5(6) . . ?
C43 C42 H42 119.2 . . ?
C24 C29 H29 118.9 . . ?
C24 C29 C28 122.3(5) . . ?
C28 C29 H29 118.9 . . ?
C7 C6 C5 123.6(5) . . ?
C7 C6 C11 117.2(5) . . ?
C11 C6 C5 119.1(5) . . ?
C29 C28 H28 120.5 . . ?
C27 C28 C29 119.1(6) . . ?
C27 C28 H28 120.5 . . ?
C24 C25 H25 120.2 . . ?
C24 C25 C26 119.7(6) . . ?
C26 C25 H25 120.2 . . ?
C6 C7 H7 119.2 . . ?
C6 C7 C8 121.7(6) . . ?
C8 C7 H7 119.2 . . ?
C59 C58 H58 118.9 . . ?
C57 C58 C59 122.2(5) . . ?
C57 C58 H58 118.9 . . ?
O1 C39 H39A 111.0 . . ?
O1 C39 H39B 111.0 . . ?
O1 C39 C36 103.7(4) . . ?
H39A C39 H39B 109.0 . . ?
C36 C39 H39A 111.0 . . ?
C36 C39 H39B 111.0 . . ?
C60 C61 H61 120.4 . . ?
C60 C61 C62 119.2(5) . . ?
C62 C61 H61 120.4 . . ?
C12 C17 H17 120.1 . . ?
C16 C17 C12 119.8(5) . . ?
C16 C17 H17 120.1 . . ?
C12 C13 H13 118.5 . . ?
C14 C13 C12 122.9(5) . . ?
C14 C13 H13 118.5 . . ?
C56 C57 H57 118.9 . . ?
C58 C57 C56 122.2(6) . . ?
C58 C57 H57 118.9 . . ?
O1 C38 H38A 110.1 . . ?
O1 C38 H38B 110.1 . . ?
H38A C38 H38B 108.4 . . ?
C37 C38 O1 108.0(4) . . ?
C37 C38 H38A 110.1 . . ?
C37 C38 H38B 110.1 . . ?
C16 C15 H15 119.5 . . ?
C16 C15 C14 121.0(6) . . ?
C14 C15 H15 119.5 . . ?
C6 C11 H11 119.6 . . ?
C10 C11 C6 120.8(6) . . ?
C10 C11 H11 119.6 . . ?
C42 C43 H43 120.1 . . ?
C42 C43 C44 119.9(6) . . ?
C44 C43 H43 120.1 . . ?
C47 C52 H52 120.8 . . ?
C47 C52 C51 118.5(6) . . ?
C51 C52 H52 120.8 . . ?
C41 C46 H46 120.1 . . ?
C45 C46 C41 119.8(5) . . ?
C45 C46 H46 120.1 . . ?
C32 C33 H33 119.7 . . ?
C32 C33 C34 120.5(6) . . ?
C34 C33 H33 119.7 . . ?
C17 C16 H16 119.8 . . ?
C15 C16 C17 120.4(5) . . ?
C15 C16 H16 119.8 . . ?
C30 C35 H35 119.8 . . ?
C34 C35 C30 120.4(5) . . ?
C34 C35 H35 119.8 . . ?
C38 C37 H37A 110.3 . . ?
C38 C37 H37B 110.3 . . ?
C38 C37 C36 107.0(5) . . ?
H37A C37 H37B 108.6 . . ?
C36 C37 H37A 110.3 . . ?
C36 C37 H37B 110.3 . . ?
C43 C44 H44 119.8 . . ?
C45 C44 C43 120.5(6) . . ?
C45 C44 H44 119.8 . . ?
C31 C32 H32 119.6 . . ?
C33 C32 C31 120.8(5) . . ?
C33 C32 H32 119.6 . . ?
C33 C34 C35 120.5(5) . . ?
C33 C34 H34 119.7 . . ?
C35 C34 H34 119.7 . . ?
C13 C14 C15 117.8(6) . . ?
C13 C14 H14 121.1 . . ?
C15 C14 H14 121.1 . . ?
C60 C65 H65 119.8 . . ?
C64 C65 C60 120.4(6) . . ?
C64 C65 H65 119.8 . . ?
C47 C48 H48 119.6 . . ?
C47 C48 C49 120.8(6) . . ?
C49 C48 H48 119.6 . . ?
C7 C8 H8 119.8 . . ?
C9 C8 C7 120.4(6) . . ?
C9 C8 H8 119.8 . . ?
C39 C36 H36A 110.8 . . ?
C39 C36 H36B 110.8 . . ?
C37 C36 C39 104.8(5) . . ?
C37 C36 H36A 110.8 . . ?
C37 C36 H36B 110.8 . . ?
H36A C36 H36B 108.9 . . ?
C28 C27 H27 120.0 . . ?
C26 C27 C28 120.0(6) . . ?
C26 C27 H27 120.0 . . ?
C46 C45 H45 119.8 . . ?
C44 C45 C46 120.4(6) . . ?
C44 C45 H45 119.8 . . ?
C8 C9 H9 120.4 . . ?
C8 C9 C10 119.3(6) . . ?
C10 C9 H9 120.4 . . ?
C11 C10 H10 119.7 . . ?
C9 C10 C11 120.6(7) . . ?
C9 C10 H10 119.7 . . ?
C25 C26 H26 119.7 . . ?
C27 C26 C25 120.7(6) . . ?
C27 C26 H26 119.7 . . ?
C61 C62 H62 119.8 . . ?
C63 C62 C61 120.3(6) . . ?
C63 C62 H62 119.8 . . ?
C52 C51 H51 119.1 . . ?
C50 C51 C52 121.9(7) . . ?
C50 C51 H51 119.1 . . ?
C48 C49 H49 119.7 . . ?
C50 C49 C48 120.6(6) . . ?
C50 C49 H49 119.7 . . ?
C51 C50 H50 120.5 . . ?
C49 C50 C51 118.9(6) . . ?
C49 C50 H50 120.5 . . ?
C65 C64 H64 119.7 . . ?
C63 C64 C65 120.6(6) . . ?
C63 C64 H64 119.7 . . ?
C62 C63 H63 120.0 . . ?
C64 C63 C62 120.1(7) . . ?
C64 C63 H63 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Y1 O1 C39 C36 -144.7(3) . . . . ?
Y1 O1 C38 C37 161.2(3) . . . . ?
Y1 N5 N6 C40 134.3(3) . . . . ?
Y1 N5 C59 C54 -42.5(6) . . . . ?
Y1 N5 C59 C58 137.8(4) . . . . ?
Y1 N3 C18 C5 -107.2(4) . . . . ?
Y1 N3 C18 C19 68.5(3) . . . . ?
Y1 N3 C21 C20 -69.5(3) . . . . ?
Y1 N3 C21 C23 104.1(3) . . . . ?
Y1 N2 C00F C23 15.8(5) . . . . ?
Y1 N2 C00F C00Y -163.0(3) . . . . ?
Y1 N2 C00I C00T 164.0(3) . . . . ?
Y1 N4 C53 C54 -4.8(6) . . . . ?
Y1 N4 C53 C60 172.6(3) . . . . ?
Y1 N1 C4 C5 -12.2(5) . . . . ?
Y1 N1 C4 C3 167.5(3) . . . . ?
Y1 N1 C1 C2 -169.4(3) . . . . ?
Y1 C18 C5 C4 -29.1(4) . . . . ?
Y1 C18 C5 C12 90.8(3) . . . . ?
Y1 C18 C5 C6 -153.6(3) . . . . ?
Y1 C18 C19 C20 68.2(3) . . . . ?
Y1 C21 C20 C19 -71.2(3) . . . . ?
Y1 C21 C23 C00F 37.4(4) . . . . ?
Y1 C21 C23 C24 160.7(3) . . . . ?
Y1 C21 C23 C30 -83.6(3) . . . . ?
Y1 C20 C19 C18 -70.3(3) . . . . ?
O1 C39 C36 C37 -29.6(5) . . . . ?
O1 C38 C37 C36 -10.8(5) . . . . ?
N5 N6 C40 C41 -1.6(6) . . . . ?
N5 N6 C40 C47 178.8(3) . . . . ?
N5 C59 C58 C57 -175.8(4) . . . . ?
N3 C18 C5 C4 56.1(5) . . . . ?
N3 C18 C5 C12 176.0(3) . . . . ?
N3 C18 C5 C6 -68.3(5) . . . . ?
N3 C18 C19 Y1 -67.6(3) . . . . ?
N3 C18 C19 C20 0.6(4) . . . . ?
N3 C21 C20 Y1 69.8(3) . . . . ?
N3 C21 C20 C19 -1.4(4) . . . . ?
N3 C21 C23 C00F -47.4(5) . . . . ?
N3 C21 C23 C24 75.9(5) . . . . ?
N3 C21 C23 C30 -168.4(3) . . . . ?
N2 C00F C00Y C00T -0.4(4) . . . . ?
N2 C00I C00T C00Y 0.6(5) . . . . ?
N6 N5 C59 C54 161.4(4) . . . . ?
N6 N5 C59 C58 -18.4(6) . . . . ?
N6 C40 C47 C52 157.7(5) . . . . ?
N6 C40 C47 C48 -22.4(6) . . . . ?
N4 C53 C60 C61 46.7(6) . . . . ?
N4 C53 C60 C65 -129.8(5) . . . . ?
N1 C4 C3 C2 1.1(5) . . . . ?
C18 N3 C21 Y1 71.2(3) . . . . ?
C18 N3 C21 C20 1.7(4) . . . . ?
C18 N3 C21 C23 175.3(3) . . . . ?
C18 C5 C4 N1 28.0(5) . . . . ?
C18 C5 C4 C3 -151.6(5) . . . . ?
C18 C5 C12 C17 66.7(5) . . . . ?
C18 C5 C12 C13 -116.0(5) . . . . ?
C18 C5 C6 C7 -3.2(6) . . . . ?
C18 C5 C6 C11 -178.5(4) . . . . ?
C21 N3 C18 Y1 -69.9(3) . . . . ?
C21 N3 C18 C5 -177.0(3) . . . . ?
C21 N3 C18 C19 -1.4(4) . . . . ?
C21 C20 C19 Y1 70.8(3) . . . . ?
C21 C20 C19 C18 0.5(5) . . . . ?
C21 C23 C00F N2 -36.5(4) . . . . ?
C21 C23 C00F C00Y 141.9(4) . . . . ?
C21 C23 C24 C29 175.4(4) . . . . ?
C21 C23 C24 C25 -2.7(5) . . . . ?
C21 C23 C30 C31 113.5(4) . . . . ?
C21 C23 C30 C35 -70.6(5) . . . . ?
C5 C18 C19 Y1 107.6(4) . . . . ?
C5 C18 C19 C20 175.8(4) . . . . ?
C5 C4 C3 C2 -179.3(4) . . . . ?
C5 C12 C17 C16 179.8(4) . . . . ?
C5 C12 C13 C14 180.0(4) . . . . ?
C5 C6 C7 C8 -177.3(4) . . . . ?
C5 C6 C11 C10 177.7(4) . . . . ?
C20 C21 C23 C00F 124.3(5) . . . . ?
C20 C21 C23 C24 -112.4(5) . . . . ?
C20 C21 C23 C30 3.4(6) . . . . ?
C23 C21 C20 Y1 -102.9(4) . . . . ?
C23 C21 C20 C19 -174.1(4) . . . . ?
C23 C00F C00Y C00T -178.9(4) . . . . ?
C23 C24 C29 C28 -179.6(4) . . . . ?
C23 C24 C25 C26 179.3(4) . . . . ?
C23 C30 C31 C32 176.2(4) . . . . ?
C23 C30 C35 C34 -177.3(4) . . . . ?
C4 N1 C1 C2 1.1(5) . . . . ?
C4 C5 C12 C17 -176.6(4) . . . . ?
C4 C5 C12 C13 0.8(5) . . . . ?
C4 C5 C6 C7 -123.5(5) . . . . ?
C4 C5 C6 C11 61.2(6) . . . . ?
C00F N2 C00I C00T -0.8(4) . . . . ?
C00F C23 C24 C29 -63.4(6) . . . . ?
C00F C23 C24 C25 118.5(5) . . . . ?
C00F C23 C30 C31 -4.8(5) . . . . ?
C00F C23 C30 C35 171.1(4) . . . . ?
C54 C59 C58 C57 4.4(7) . . . . ?
C54 C53 C60 C61 -135.7(5) . . . . ?
C54 C53 C60 C65 47.7(6) . . . . ?
C54 C55 C56 C57 0.8(7) . . . . ?
C41 C40 C47 C52 -22.0(6) . . . . ?
C41 C40 C47 C48 158.0(4) . . . . ?
C41 C42 C43 C44 -1.6(7) . . . . ?
C41 C46 C45 C44 -1.2(8) . . . . ?
C00I N2 C00F C23 179.5(3) . . . . ?
C00I N2 C00F C00Y 0.7(4) . . . . ?
C00I C00T C00Y C00F -0.1(4) . . . . ?
C12 C5 C4 N1 -90.0(4) . . . . ?
C12 C5 C4 C3 90.4(5) . . . . ?
C12 C5 C6 C7 114.3(5) . . . . ?
C12 C5 C6 C11 -61.0(5) . . . . ?
C12 C17 C16 C15 -0.2(8) . . . . ?
C12 C13 C14 C15 0.7(8) . . . . ?
C24 C23 C00F N2 -159.7(3) . . . . ?
C24 C23 C00F C00Y 18.8(6) . . . . ?
C24 C23 C30 C31 -127.3(5) . . . . ?
C24 C23 C30 C35 48.6(6) . . . . ?
C24 C29 C28 C27 -0.2(7) . . . . ?
C24 C25 C26 C27 0.5(8) . . . . ?
C30 C23 C00F N2 80.9(4) . . . . ?
C30 C23 C00F C00Y -100.6(5) . . . . ?
C30 C23 C24 C29 59.5(5) . . . . ?
C30 C23 C24 C25 -118.7(4) . . . . ?
C30 C31 C32 C33 0.2(7) . . . . ?
C30 C35 C34 C33 1.9(8) . . . . ?
C22 N3 C18 Y1 111.9(4) . . . . ?
C22 N3 C18 C5 4.7(6) . . . . ?
C22 N3 C18 C19 -179.7(3) . . . . ?
C22 N3 C21 Y1 -110.5(3) . . . . ?
C22 N3 C21 C20 180.0(3) . . . . ?
C22 N3 C21 C23 -6.5(6) . . . . ?
C40 C41 C42 C43 177.0(4) . . . . ?
C40 C41 C46 C45 -175.6(4) . . . . ?
C40 C47 C52 C51 179.5(5) . . . . ?
C40 C47 C48 C49 -179.4(5) . . . . ?
C59 N5 N6 C40 -64.2(5) . . . . ?
C59 C54 C53 N4 26.6(6) . . . . ?
C59 C54 C53 C60 -150.8(4) . . . . ?
C59 C54 C55 C56 1.5(6) . . . . ?
C59 C58 C57 C56 -2.3(8) . . . . ?
C53 C54 C59 N5 -4.8(6) . . . . ?
C53 C54 C59 C58 175.0(4) . . . . ?
C53 C54 C55 C56 -177.5(4) . . . . ?
C53 C60 C61 C62 -177.4(4) . . . . ?
C53 C60 C65 C64 175.7(5) . . . . ?
C19 C18 C5 C4 -118.4(5) . . . . ?
C19 C18 C5 C12 1.5(6) . . . . ?
C19 C18 C5 C6 117.1(4) . . . . ?
C47 C52 C51 C50 0.3(9) . . . . ?
C47 C48 C49 C50 -0.6(9) . . . . ?
C60 C61 C62 C63 1.6(8) . . . . ?
C60 C65 C64 C63 1.6(9) . . . . ?
C3 C2 C1 N1 -0.4(5) . . . . ?
C55 C54 C59 N5 176.2(4) . . . . ?
C55 C54 C59 C58 -4.0(6) . . . . ?
C55 C54 C53 N4 -154.4(4) . . . . ?
C55 C54 C53 C60 28.2(6) . . . . ?
C55 C56 C57 C58 -0.4(8) . . . . ?
C31 C30 C35 C34 -1.3(7) . . . . ?
C1 N1 C4 C5 179.0(3) . . . . ?
C1 N1 C4 C3 -1.3(5) . . . . ?
C1 C2 C3 C4 -0.4(5) . . . . ?
C42 C41 C40 N6 -57.6(7) . . . . ?
C42 C41 C40 C47 122.0(5) . . . . ?
C42 C41 C46 C45 0.7(7) . . . . ?
C42 C43 C44 C45 1.1(8) . . . . ?
C29 C24 C25 C26 1.2(6) . . . . ?
C29 C28 C27 C26 1.9(8) . . . . ?
C6 C5 C4 N1 151.2(4) . . . . ?
C6 C5 C4 C3 -28.4(6) . . . . ?
C6 C5 C12 C17 -52.9(6) . . . . ?
C6 C5 C12 C13 124.5(5) . . . . ?
C6 C7 C8 C9 0.6(8) . . . . ?
C6 C11 C10 C9 -1.0(8) . . . . ?
C28 C27 C26 C25 -2.0(8) . . . . ?
C25 C24 C29 C28 -1.3(7) . . . . ?
C7 C6 C11 C10 2.1(7) . . . . ?
C7 C8 C9 C10 0.5(9) . . . . ?
C39 O1 C38 C37 -8.5(5) . . . . ?
C61 C60 C65 C64 -0.9(7) . . . . ?
C61 C62 C63 C64 -0.9(10) . . . . ?
C17 C12 C13 C14 -2.6(7) . . . . ?
C13 C12 C17 C16 2.3(7) . . . . ?
C38 O1 C39 C36 23.3(5) . . . . ?
C38 C37 C36 C39 24.9(6) . . . . ?
C11 C6 C7 C8 -1.9(7) . . . . ?
C43 C44 C45 C46 0.3(9) . . . . ?
C52 C47 C48 C49 0.6(8) . . . . ?
C52 C51 C50 C49 -0.3(10) . . . . ?
C46 C41 C40 N6 118.6(5) . . . . ?
C46 C41 C40 C47 -61.8(6) . . . . ?
C46 C41 C42 C43 0.7(7) . . . . ?
C16 C15 C14 C13 1.5(8) . . . . ?
C35 C30 C31 C32 0.2(6) . . . . ?
C32 C33 C34 C35 -1.5(9) . . . . ?
C34 C33 C32 C31 0.4(8) . . . . ?
C14 C15 C16 C17 -1.7(9) . . . . ?
C65 C60 C61 C62 -0.7(7) . . . . ?
C65 C64 C63 C62 -0.7(11) . . . . ?
C48 C47 C52 C51 -0.4(8) . . . . ?
C48 C49 C50 C51 0.4(10) . . . . ?
C8 C9 C10 C11 -0.4(9) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.650 -0.150 -0.563 1238.0 257.1 ?
2 0.252 0.463 0.438 15.5 0.0 ?
3 0.748 0.537 0.562 15.5 0.0 ?

_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT026_2a                  
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low ..        39% Check 
RESPONSE: This alert is caused by the crystal easy to weathering.
;
# 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_2b
_database_code_depnum_ccdc_archive 'CCDC 2192986'
loop_
_audit_author_name
_audit_author_address
'Dianjun Guo'
;Anhui Normal University
China
;
_audit_update_record             
;
2022-08-13 deposited with the CCDC.	2023-07-19 downloaded from the CCDC.
;
_audit_creation_date             2022-03-30
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C65 H51 N6 Y, C7 H8'
_chemical_formula_sum            'C72 H59 N6 Y'
_chemical_formula_weight         1097.16
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   11.9372(7)
_cell_length_b                   15.1671(8)
_cell_length_c                   16.1955(9)
_cell_angle_alpha                92.2250(10)
_cell_angle_beta                 91.3580(10)
_cell_angle_gamma                94.6340(10)
_cell_volume                     2919.4(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9096
_cell_measurement_temperature    300.00
_cell_measurement_theta_max      20.42
_cell_measurement_theta_min      2.20
_shelx_estimated_absorpt_T_max   0.818
_shelx_estimated_absorpt_T_min   0.802
_exptl_absorpt_coefficient_mu    1.047
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4696
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0879 before and 0.0561 after correction.
The Ratio of minimum to maximum transmission is 0.6298.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light black'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1144
_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  0.0521
_diffrn_reflns_av_unetI/netI     0.0792
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            34612
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.565
_diffrn_reflns_theta_min         1.259
_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 0.983
_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
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8248
_reflns_number_total             13267
_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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.510
_refine_diff_density_min         -0.353
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     754
_refine_ls_number_reflns         13267
_refine_ls_number_restraints     393
_refine_ls_R_factor_all          0.1045
_refine_ls_R_factor_gt           0.0547
_refine_ls_restrained_S_all      1.010
_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)+(0.0650P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1185
_refine_ls_wR_factor_ref         0.1357
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C66-C71 \\sim C66A-C71A
 with sigma of 0.02
 C71-C72 \\sim C71A-C72A
 with sigma of 0.02
 C66-C67 \\sim C66A-C67A
 with sigma of 0.02
 C66-C72 \\sim C66A-C72A
 with sigma of 0.04
 C70-C72 \\sim C70A-C72A
 with sigma of 0.04
 C71-C70 \\sim C71A-C70A
 with sigma of 0.02
 C72-C71 \\sim C72A-C71A
 with sigma of 0.02
 C69-C68 \\sim C69A-C68A
 with sigma of 0.02
 C69-C70 \\sim C69A-C70A
 with sigma of 0.02
 C68-C67 \\sim C68A-C67A
 with sigma of 0.02
 C66-C68 \\sim C66A-C68A
 with sigma of 0.04
 C66-C70 \\sim C66A-C70A
 with sigma of 0.04
 C71-C69 \\sim C71A-C69A
 with sigma of 0.04
 C71-C67 \\sim C71A-C67A
 with sigma of 0.04
 C69-C67 \\sim C69A-C67A
 with sigma of 0.04
 C68-C70 \\sim C68A-C70A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C66 \\sim C71 \\sim C69 \\sim C68 \\sim C67 \\sim C70 \\sim C72 \\sim C72A
\\sim C70A \\sim C71A \\sim C66A \\sim C67A \\sim C68A \\sim C69A: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
Uanis(C68) \\sim Ueq, Uanis(C67A) \\sim Ueq, Uanis(C69A) \\sim Ueq, Uanis(C70)
\\sim Ueq, Uanis(C71A) \\sim Ueq, Uanis(C71) \\sim Ueq, Uanis(C68A) \\sim Ueq,
Uanis(C67) \\sim Ueq, Uanis(C66A) \\sim Ueq, Uanis(C69) \\sim Ueq, Uanis(C70A)
\\sim Ueq, Uanis(C66) \\sim Ueq, Uanis(C72) \\sim Ueq, Uanis(C72A) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 C72A, C70A, C71A, C66A, C67A, C68A, C69A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C66, C71, C69, C68, C67, C70, C72
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
5. Others
 Sof(C72A)=Sof(H72D)=Sof(H72E)=Sof(H72F)=Sof(C71A)=Sof(C70A)=Sof(H70A)=
 Sof(C69A)=Sof(H69A)=Sof(C68A)=Sof(H68A)=Sof(C67A)=Sof(H67A)=Sof(C66A)=
 Sof(H66A)=1-FVAR(1)
 Sof(C71)=Sof(C70)=Sof(H70)=Sof(C69)=Sof(H69)=Sof(C68)=Sof(H68)=Sof(C67)=
 Sof(H67)=Sof(C66)=Sof(H66)=Sof(C72)=Sof(H72A)=Sof(H72B)=Sof(H72C)=FVAR(1)
6.a Riding coordinates:
 C72A(H72D,H72E,H72F)
6.b Ternary CH refined with riding coordinates:
 C19(H19), C20(H20)
6.c Aromatic/amide H refined with riding coordinates:
 C39(H39), C3(H3), C2(H2), C1(H1), C11(H11), C38(H38), C17(H17), C31(H31),
 C48(H48), C7(H7), C29(H29), C37(H37), C53(H53), C52(H52), C16(H16), C35(H35),
 C13(H13), C15(H15), C58(H58), C32(H32), C25(H25), C10(H10), C57(H57), C14(H14),
  C26(H26), C8(H8), C42(H42), C61(H61), C49(H49), C55(H55), C65(H65), C34(H34),
 C28(H28), C51(H51), C56(H56), C33(H33), C27(H27), C46(H46), C50(H50), C63(H63),
  C9(H9), C62(H62), C64(H64), C45(H45), C43(H43), C44(H44), C70(H70), C69(H69),
 C68(H68), C67(H67), C66(H66), C70A(H70A), C69A(H69A), C68A(H68A), C67A(H67A),
 C66A(H66A)
6.d Fitted hexagon refined as free rotating group:
 C71(C70,C69,C68,C67,C66), C71A(C70A,C69A,C68A,C67A,C66A)
6.e Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C72(H72A,H72B,H72C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Y1 Y 0.31310(2) 0.74239(2) 0.73815(2) 0.04012(10) Uani 1 1 d . . . . .
N3 N 0.32127(18) 0.66807(14) 0.58225(13) 0.0388(5) Uani 1 1 d . . . . .
N1 N 0.3829(2) 0.60642(15) 0.75016(14) 0.0448(6) Uani 1 1 d . . . . .
N2 N 0.44722(19) 0.82614(15) 0.67095(14) 0.0438(6) Uani 1 1 d . . . . .
N5 N 0.3738(2) 0.81631(15) 0.86091(14) 0.0466(6) Uani 1 1 d . . . . .
N6 N 0.4708(2) 0.79619(15) 0.90596(15) 0.0490(6) Uani 1 1 d . . . . .
N4 N 0.1506(2) 0.80555(17) 0.79182(15) 0.0513(6) Uani 1 1 d . . . . .
C4 C 0.4559(2) 0.84484(17) 0.58807(17) 0.0403(7) Uani 1 1 d . . . . .
C21 C 0.2374(2) 0.61280(18) 0.61766(17) 0.0399(6) Uani 1 1 d . . . . .
C18 C 0.2798(2) 0.74991(17) 0.56866(16) 0.0380(6) Uani 1 1 d . . . . .
C39 C 0.4862(3) 0.5995(2) 0.78790(18) 0.0507(8) Uani 1 1 d . . . . .
H39 H 0.522553 0.642266 0.824034 0.061 Uiso 1 1 calc R U . . .
C19 C 0.1723(2) 0.74690(18) 0.59731(17) 0.0436(7) Uani 1 1 d . . . . .
H19 H 0.118350 0.791023 0.587685 0.052 Uiso 1 1 calc R U . . .
C12 C 0.2800(2) 0.90886(18) 0.53647(18) 0.0443(7) Uani 1 1 d . . . . .
C5 C 0.3502(2) 0.82698(17) 0.53269(17) 0.0407(7) Uani 1 1 d . . . . .
C3 C 0.5604(2) 0.88437(18) 0.5738(2) 0.0484(7) Uani 1 1 d . . . . .
H3 H 0.587281 0.902823 0.523338 0.058 Uiso 1 1 calc R U . . .
C47 C 0.5656(3) 0.71335(19) 0.99960(19) 0.0520(8) Uani 1 1 d . . . . .
C2 C 0.6190(3) 0.8916(2) 0.6501(2) 0.0537(8) Uani 1 1 d . . . . .
H2 H 0.692141 0.916482 0.659882 0.064 Uiso 1 1 calc R U . . .
C40 C 0.4602(3) 0.73295(19) 0.95626(18) 0.0486(7) Uani 1 1 d . . . . .
C36 C 0.3616(2) 0.52928(17) 0.70159(17) 0.0421(7) Uani 1 1 d . . . . .
C20 C 0.1459(2) 0.66086(18) 0.62797(17) 0.0424(7) Uani 1 1 d . . . . .
H20 H 0.070974 0.636815 0.643431 0.051 Uiso 1 1 calc R U . . .
C1 C 0.5493(2) 0.85574(19) 0.70707(19) 0.0490(7) Uani 1 1 d . . . . .
H1 H 0.568110 0.851727 0.762787 0.059 Uiso 1 1 calc R U . . .
C24 C 0.1486(2) 0.48581(18) 0.69099(19) 0.0464(7) Uani 1 1 d . . . . .
C22 C 0.4345(2) 0.64344(18) 0.56120(18) 0.0461(7) Uani 1 1 d . . . . .
H22A H 0.472610 0.690053 0.531578 0.069 Uiso 1 1 calc R U . . .
H22B H 0.428097 0.589825 0.527319 0.069 Uiso 1 1 calc R U . . .
H22C H 0.476516 0.634412 0.611022 0.069 Uiso 1 1 calc R U . . .
C23 C 0.2568(2) 0.51998(18) 0.64591(18) 0.0441(7) Uani 1 1 d . . . . .
C30 C 0.2677(2) 0.45375(19) 0.5727(2) 0.0498(8) Uani 1 1 d . . . . .
C11 C 0.4370(3) 0.8717(2) 0.39779(19) 0.0574(8) Uani 1 1 d . . . . .
H11 H 0.462958 0.924890 0.424933 0.069 Uiso 1 1 calc R U . . .
C59 C 0.3668(3) 0.90621(19) 0.86018(17) 0.0469(7) Uani 1 1 d . . . . .
C38 C 0.5280(3) 0.5214(2) 0.7651(2) 0.0595(9) Uani 1 1 d . . . . .
H38 H 0.595980 0.501589 0.782663 0.071 Uiso 1 1 calc R U . . .
C6 C 0.3767(2) 0.80791(18) 0.44135(18) 0.0442(7) Uani 1 1 d . . . . .
C54 C 0.2677(3) 0.9414(2) 0.82882(18) 0.0522(8) Uani 1 1 d . . . . .
C17 C 0.2962(3) 0.97305(19) 0.6003(2) 0.0540(8) Uani 1 1 d . . . . .
H17 H 0.348573 0.966352 0.642556 0.065 Uiso 1 1 calc R U . . .
C31 C 0.2822(3) 0.3658(2) 0.5895(2) 0.0620(9) Uani 1 1 d . . . . .
H31 H 0.286260 0.348925 0.644058 0.074 Uiso 1 1 calc R U . . .
C41 C 0.3529(3) 0.6825(2) 0.97675(19) 0.0580(9) Uani 1 1 d . . . . .
C48 C 0.5658(3) 0.6704(2) 1.0742(2) 0.0645(9) Uani 1 1 d . . . . .
H48 H 0.498037 0.648458 1.095693 0.077 Uiso 1 1 calc R U . . .
C7 C 0.3360(3) 0.7310(2) 0.3977(2) 0.0592(9) Uani 1 1 d . . . . .
H7 H 0.293027 0.687647 0.424717 0.071 Uiso 1 1 calc R U . . .
C29 C 0.1478(3) 0.4823(2) 0.7751(2) 0.0583(9) Uani 1 1 d . . . . .
H29 H 0.211917 0.501676 0.806512 0.070 Uiso 1 1 calc R U . . .
C37 C 0.4481(3) 0.4765(2) 0.7099(2) 0.0554(8) Uani 1 1 d . . . . .
H37 H 0.453368 0.421248 0.683901 0.067 Uiso 1 1 calc R U . . .
C60 C 0.0377(3) 0.7668(2) 0.7878(2) 0.0546(8) Uani 1 1 d . . . . .
C53 C 0.1653(3) 0.8905(2) 0.8089(2) 0.0584(9) Uani 1 1 d . . . . .
H53 H 0.100987 0.921184 0.807911 0.070 Uiso 1 1 calc R U . . .
C52 C 0.6688(3) 0.7415(2) 0.9683(2) 0.0642(9) Uani 1 1 d . . . . .
H52 H 0.671323 0.768053 0.917458 0.077 Uiso 1 1 calc R U . . .
C16 C 0.2347(3) 1.0470(2) 0.6015(2) 0.0669(10) Uani 1 1 d . . . . .
H16 H 0.245707 1.089155 0.644806 0.080 Uiso 1 1 calc R U . . .
C35 C 0.2571(3) 0.4751(2) 0.4911(2) 0.0605(9) Uani 1 1 d . . . . .
H35 H 0.244540 0.532846 0.478424 0.073 Uiso 1 1 calc R U . . .
C13 C 0.2015(3) 0.9211(2) 0.4754(2) 0.0590(9) Uani 1 1 d . . . . .
H13 H 0.188637 0.878550 0.432553 0.071 Uiso 1 1 calc R U . . .
C15 C 0.1581(3) 1.0583(2) 0.5393(3) 0.0737(11) Uani 1 1 d . . . . .
H15 H 0.117963 1.108375 0.539824 0.088 Uiso 1 1 calc R U . . .
C58 C 0.4537(3) 0.9681(2) 0.89370(19) 0.0571(8) Uani 1 1 d . . . . .
H58 H 0.517580 0.947402 0.917727 0.069 Uiso 1 1 calc R U . . .
C32 C 0.2905(3) 0.3034(2) 0.5259(3) 0.0740(11) Uani 1 1 d . . . . .
H32 H 0.301513 0.245208 0.537858 0.089 Uiso 1 1 calc R U . . .
C25 C 0.0514(3) 0.4575(2) 0.6462(2) 0.0676(10) Uani 1 1 d . . . . .
H25 H 0.050634 0.460308 0.588960 0.081 Uiso 1 1 calc R U . . .
C10 C 0.4596(3) 0.8588(3) 0.3157(2) 0.0743(11) Uani 1 1 d . . . . .
H10 H 0.500567 0.902705 0.287993 0.089 Uiso 1 1 calc R U . . .
C57 C 0.4451(4) 1.0569(2) 0.8912(2) 0.0689(10) Uani 1 1 d . . . . .
H57 H 0.504208 1.095477 0.912477 0.083 Uiso 1 1 calc R U . . .
C14 C 0.1409(3) 0.9954(3) 0.4762(3) 0.0711(10) Uani 1 1 d . . . . .
H14 H 0.088613 1.002555 0.433928 0.085 Uiso 1 1 calc R U . . .
C26 C -0.0443(3) 0.4254(3) 0.6845(3) 0.0819(12) Uani 1 1 d . . . . .
H26 H -0.108912 0.407020 0.653228 0.098 Uiso 1 1 calc R U . . .
C8 C 0.3580(3) 0.7174(2) 0.3152(2) 0.0742(11) Uani 1 1 d . . . . .
H8 H 0.329838 0.665306 0.287222 0.089 Uiso 1 1 calc R U . . .
C42 C 0.2626(3) 0.7261(3) 1.0042(2) 0.0805(11) Uani 1 1 d . . . . .
H42 H 0.266857 0.787646 1.007606 0.097 Uiso 1 1 calc R U . . .
C61 C 0.0141(3) 0.6872(3) 0.8222(2) 0.0715(10) Uani 1 1 d . . . . .
H61 H 0.071638 0.659392 0.847523 0.086 Uiso 1 1 calc R U . . .
C49 C 0.6653(5) 0.6601(3) 1.1165(3) 0.0873(13) Uani 1 1 d . . . . .
H49 H 0.664099 0.631931 1.166438 0.105 Uiso 1 1 calc R U . . .
C55 C 0.2633(3) 1.0346(2) 0.8298(2) 0.0688(10) Uani 1 1 d . . . . .
H55 H 0.198130 1.057487 0.810419 0.083 Uiso 1 1 calc R U . . .
C65 C -0.0489(4) 0.8060(3) 0.7497(3) 0.0897(13) Uani 1 1 d . . . . .
H65 H -0.034485 0.859372 0.724029 0.108 Uiso 1 1 calc R U . . .
C34 C 0.2648(3) 0.4124(3) 0.4276(2) 0.0805(11) Uani 1 1 d . . . . .
H34 H 0.257801 0.428057 0.372843 0.097 Uiso 1 1 calc R U . . .
C28 C 0.0505(3) 0.4496(3) 0.8141(3) 0.0817(12) Uani 1 1 d . . . . .
H28 H 0.050423 0.447730 0.871395 0.098 Uiso 1 1 calc R U . . .
C51 C 0.7681(3) 0.7310(3) 1.0109(3) 0.0787(11) Uani 1 1 d . . . . .
H51 H 0.836409 0.751106 0.989040 0.094 Uiso 1 1 calc R U . . .
C56 C 0.3504(4) 1.0918(2) 0.8579(2) 0.0750(11) Uani 1 1 d . . . . .
H56 H 0.346912 1.152597 0.855018 0.090 Uiso 1 1 calc R U . . .
C33 C 0.2827(3) 0.3270(3) 0.4458(3) 0.0865(13) Uani 1 1 d . . . . .
H33 H 0.289503 0.284952 0.403254 0.104 Uiso 1 1 calc R U . . .
C27 C -0.0440(3) 0.4205(3) 0.7690(3) 0.0850(13) Uani 1 1 d . . . . .
H27 H -0.107754 0.397505 0.795282 0.102 Uiso 1 1 calc R U . . .
C46 C 0.3425(4) 0.5907(2) 0.9724(2) 0.0802(12) Uani 1 1 d . . . . .
H46 H 0.402170 0.560294 0.953578 0.096 Uiso 1 1 calc R U . . .
C50 C 0.7663(4) 0.6913(3) 1.0851(3) 0.0906(13) Uani 1 1 d . . . . .
H50 H 0.833090 0.685310 1.114344 0.109 Uiso 1 1 calc R U . . .
C63 C -0.1792(4) 0.6878(4) 0.7837(3) 0.1065(18) Uani 1 1 d . . . . .
H63 H -0.252227 0.661171 0.782558 0.128 Uiso 1 1 calc R U . . .
C9 C 0.4211(4) 0.7803(3) 0.2743(2) 0.0805(12) Uani 1 1 d . . . . .
H9 H 0.438032 0.770281 0.219112 0.097 Uiso 1 1 calc R U . . .
C62 C -0.0946(4) 0.6470(3) 0.8202(3) 0.0940(14) Uani 1 1 d . . . . .
H62 H -0.109596 0.592403 0.843638 0.113 Uiso 1 1 calc R U . . .
C64 C -0.1577(4) 0.7659(4) 0.7494(3) 0.1109(18) Uani 1 1 d . . . . .
H64 H -0.216099 0.793726 0.725220 0.133 Uiso 1 1 calc R U . . .
C45 C 0.2471(5) 0.5444(3) 0.9950(3) 0.1100(18) Uani 1 1 d . . . . .
H45 H 0.242296 0.482807 0.992195 0.132 Uiso 1 1 calc R U . . .
C43 C 0.1661(4) 0.6774(4) 1.0266(3) 0.1141(17) Uani 1 1 d . . . . .
H43 H 0.105131 0.706231 1.045364 0.137 Uiso 1 1 calc R U . . .
C44 C 0.1599(5) 0.5866(5) 1.0214(3) 0.125(2) Uani 1 1 d . . . . .
H44 H 0.094439 0.554255 1.036300 0.150 Uiso 1 1 calc R U . . .
C71 C -0.0746(5) 1.1184(4) 0.8067(4) 0.170(2) Uani 0.873(7) 1 d DG U P A 1
C70 C -0.1756(6) 1.0712(4) 0.7830(3) 0.181(2) Uani 0.873(7) 1 d DG U P A 1
H70 H -0.203645 1.073439 0.729131 0.217 Uiso 0.873(7) 1 calc R U P A 1
C69 C -0.2347(5) 1.0205(4) 0.8398(5) 0.192(3) Uani 0.873(7) 1 d DG U P A 1
H69 H -0.302249 0.988897 0.823946 0.231 Uiso 0.873(7) 1 calc R U P A 1
C68 C -0.1927(6) 1.0171(4) 0.9203(4) 0.194(2) Uani 0.873(7) 1 d DG U P A 1
H68 H -0.232236 0.983196 0.958324 0.233 Uiso 0.873(7) 1 calc R U P A 1
C67 C -0.0917(6) 1.0643(5) 0.9440(3) 0.194(3) Uani 0.873(7) 1 d DG U P A 1
H67 H -0.063620 1.062039 0.997887 0.233 Uiso 0.873(7) 1 calc R U P A 1
C66 C -0.0326(4) 1.1150(5) 0.8872(4) 0.173(2) Uani 0.873(7) 1 d DG U P A 1
H66 H 0.034986 1.146582 0.903073 0.207 Uiso 0.873(7) 1 calc R U P A 1
C72 C -0.0185(8) 1.1660(6) 0.7405(6) 0.202(3) Uani 0.873(7) 1 d D U P A 1
H72A H 0.001689 1.124380 0.698338 0.303 Uiso 0.873(7) 1 calc R U P A 1
H72B H 0.048032 1.199379 0.762454 0.303 Uiso 0.873(7) 1 calc R U P A 1
H72C H -0.068452 1.205507 0.717180 0.303 Uiso 0.873(7) 1 calc R U P A 1
C72A C -0.001(4) 1.158(3) 0.807(4) 0.178(5) Uani 0.127(7) 1 d D U P A 2
H72D H 0.050850 1.136930 0.768023 0.268 Uiso 0.127(7) 1 d R U P A 2
H72E H 0.039200 1.186930 0.853553 0.268 Uiso 0.127(7) 1 d R U P A 2
H72F H -0.045480 1.200180 0.780463 0.268 Uiso 0.127(7) 1 d R U P A 2
C71A C -0.079(3) 1.081(3) 0.833(2) 0.182(3) Uani 0.127(7) 1 d DG U P A 2
C70A C -0.191(3) 1.095(3) 0.817(2) 0.182(3) Uani 0.127(7) 1 d DG U P A 2
H70A H -0.210702 1.131458 0.775794 0.219 Uiso 0.127(7) 1 calc R U P A 2
C69A C -0.274(3) 1.053(3) 0.864(3) 0.188(3) Uani 0.127(7) 1 d DG U P A 2
H69A H -0.349128 1.061480 0.854022 0.226 Uiso 0.127(7) 1 calc R U P A 2
C68A C -0.245(4) 0.998(3) 0.926(3) 0.192(3) Uani 0.127(7) 1 d DG U P A 2
H68A H -0.300011 0.969458 0.957765 0.230 Uiso 0.127(7) 1 calc R U P A 2
C67A C -0.132(4) 0.984(3) 0.942(2) 0.193(3) Uani 0.127(7) 1 d DG U P A 2
H67A H -0.112468 0.947412 0.983280 0.232 Uiso 0.127(7) 1 calc R U P A 2
C66A C -0.049(3) 1.026(3) 0.895(3) 0.188(3) Uani 0.127(7) 1 d DG U P A 2
H66A H 0.025960 1.017389 0.905053 0.226 Uiso 0.127(7) 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
Y1 N3 2.732(2) . ?
Y1 N1 2.299(2) . ?
Y1 N2 2.285(2) . ?
Y1 N5 2.316(2) . ?
Y1 N4 2.398(2) . ?
Y1 C21 2.796(3) . ?
Y1 C18 2.772(3) . ?
Y1 C19 2.807(3) . ?
Y1 C20 2.821(3) . ?
N3 C21 1.401(3) . ?
N3 C18 1.396(3) . ?
N3 C22 1.475(3) . ?
N1 C39 1.377(4) . ?
N1 C36 1.387(3) . ?
N2 C4 1.387(3) . ?
N2 C1 1.374(4) . ?
N5 N6 1.414(3) . ?
N5 C59 1.373(3) . ?
N6 C40 1.283(4) . ?
N4 C60 1.425(4) . ?
N4 C53 1.304(4) . ?
C4 C5 1.531(4) . ?
C4 C3 1.368(4) . ?
C21 C20 1.371(4) . ?
C21 C23 1.531(4) . ?
C18 C19 1.372(4) . ?
C18 C5 1.526(4) . ?
C39 H39 0.9300 . ?
C39 C38 1.363(4) . ?
C19 H19 0.9800 . ?
C19 C20 1.428(4) . ?
C12 C5 1.553(4) . ?
C12 C17 1.391(4) . ?
C12 C13 1.375(4) . ?
C5 C6 1.542(4) . ?
C3 H3 0.9300 . ?
C3 C2 1.402(4) . ?
C47 C40 1.483(4) . ?
C47 C48 1.394(4) . ?
C47 C52 1.386(5) . ?
C2 H2 0.9300 . ?
C2 C1 1.357(4) . ?
C40 C41 1.489(4) . ?
C36 C23 1.518(4) . ?
C36 C37 1.365(4) . ?
C20 H20 0.9800 . ?
C1 H1 0.9300 . ?
C24 C23 1.561(4) . ?
C24 C29 1.366(4) . ?
C24 C25 1.382(4) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C30 1.539(4) . ?
C30 C31 1.396(4) . ?
C30 C35 1.379(4) . ?
C11 H11 0.9300 . ?
C11 C6 1.385(4) . ?
C11 C10 1.373(4) . ?
C59 C54 1.427(4) . ?
C59 C58 1.424(4) . ?
C38 H38 0.9300 . ?
C38 C37 1.407(4) . ?
C6 C7 1.387(4) . ?
C54 C53 1.416(4) . ?
C54 C55 1.419(4) . ?
C17 H17 0.9300 . ?
C17 C16 1.389(4) . ?
C31 H31 0.9300 . ?
C31 C32 1.382(5) . ?
C41 C42 1.382(5) . ?
C41 C46 1.388(5) . ?
C48 H48 0.9300 . ?
C48 C49 1.380(5) . ?
C7 H7 0.9300 . ?
C7 C8 1.379(4) . ?
C29 H29 0.9300 . ?
C29 C28 1.399(4) . ?
C37 H37 0.9300 . ?
C60 C61 1.362(5) . ?
C60 C65 1.378(5) . ?
C53 H53 0.9300 . ?
C52 H52 0.9300 . ?
C52 C51 1.381(5) . ?
C16 H16 0.9300 . ?
C16 C15 1.370(5) . ?
C35 H35 0.9300 . ?
C35 C34 1.383(5) . ?
C13 H13 0.9300 . ?
C13 C14 1.388(4) . ?
C15 H15 0.9300 . ?
C15 C14 1.371(5) . ?
C58 H58 0.9300 . ?
C58 C57 1.362(4) . ?
C32 H32 0.9300 . ?
C32 C33 1.362(5) . ?
C25 H25 0.9300 . ?
C25 C26 1.376(5) . ?
C10 H10 0.9300 . ?
C10 C9 1.384(5) . ?
C57 H57 0.9300 . ?
C57 C56 1.392(5) . ?
C14 H14 0.9300 . ?
C26 H26 0.9300 . ?
C26 C27 1.374(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.368(5) . ?
C42 H42 0.9300 . ?
C42 C43 1.382(6) . ?
C61 H61 0.9300 . ?
C61 C62 1.388(5) . ?
C49 H49 0.9300 . ?
C49 C50 1.374(6) . ?
C55 H55 0.9300 . ?
C55 C56 1.356(5) . ?
C65 H65 0.9300 . ?
C65 C64 1.388(6) . ?
C34 H34 0.9300 . ?
C34 C33 1.373(5) . ?
C28 H28 0.9300 . ?
C28 C27 1.362(5) . ?
C51 H51 0.9300 . ?
C51 C50 1.365(5) . ?
C56 H56 0.9300 . ?
C33 H33 0.9300 . ?
C27 H27 0.9300 . ?
C46 H46 0.9300 . ?
C46 C45 1.354(5) . ?
C50 H50 0.9300 . ?
C63 H63 0.9300 . ?
C63 C62 1.361(6) . ?
C63 C64 1.337(7) . ?
C9 H9 0.9300 . ?
C62 H62 0.9300 . ?
C64 H64 0.9300 . ?
C45 H45 0.9300 . ?
C45 C44 1.336(7) . ?
C43 H43 0.9300 . ?
C43 C44 1.372(7) . ?
C44 H44 0.9300 . ?
C71 C70 1.3900 . ?
C71 C66 1.3900 . ?
C71 C72 1.461(9) . ?
C70 H70 0.9300 . ?
C70 C69 1.3900 . ?
C69 H69 0.9300 . ?
C69 C68 1.3900 . ?
C68 H68 0.9300 . ?
C68 C67 1.3900 . ?
C67 H67 0.9300 . ?
C67 C66 1.3900 . ?
C66 H66 0.9300 . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
C72A H72D 0.9601 . ?
C72A H72E 0.9600 . ?
C72A H72F 0.9601 . ?
C72A C71A 1.509(19) . ?
C71A C70A 1.3900 . ?
C71A C66A 1.3900 . ?
C70A H70A 0.9300 . ?
C70A C69A 1.3900 . ?
C69A H69A 0.9300 . ?
C69A C68A 1.3900 . ?
C68A H68A 0.9300 . ?
C68A C67A 1.3900 . ?
C67A H67A 0.9300 . ?
C67A C66A 1.3900 . ?
C66A H66A 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Y1 C21 29.34(7) . . ?
N3 Y1 C18 29.38(7) . . ?
N3 Y1 C19 47.55(7) . . ?
N3 Y1 C20 47.39(7) . . ?
N1 Y1 N3 72.75(7) . . ?
N1 Y1 N5 102.67(8) . . ?
N1 Y1 N4 132.95(8) . . ?
N1 Y1 C21 64.15(8) . . ?
N1 Y1 C18 102.13(8) . . ?
N1 Y1 C19 111.83(8) . . ?
N1 Y1 C20 88.22(8) . . ?
N2 Y1 N3 73.40(7) . . ?
N2 Y1 N1 105.43(8) . . ?
N2 Y1 N5 88.98(8) . . ?
N2 Y1 N4 121.27(9) . . ?
N2 Y1 C21 102.74(8) . . ?
N2 Y1 C18 64.22(8) . . ?
N2 Y1 C19 88.20(8) . . ?
N2 Y1 C20 111.93(8) . . ?
N5 Y1 N3 159.35(8) . . ?
N5 Y1 N4 74.54(9) . . ?
N5 Y1 C21 164.13(8) . . ?
N5 Y1 C18 147.45(8) . . ?
N5 Y1 C19 144.86(8) . . ?
N5 Y1 C20 153.18(9) . . ?
N4 Y1 N3 123.69(8) . . ?
N4 Y1 C21 107.31(8) . . ?
N4 Y1 C18 102.83(8) . . ?
N4 Y1 C19 77.17(8) . . ?
N4 Y1 C20 80.09(8) . . ?
C21 Y1 C19 47.74(8) . . ?
C21 Y1 C20 28.25(8) . . ?
C18 Y1 C21 48.28(8) . . ?
C18 Y1 C19 28.47(8) . . ?
C18 Y1 C20 47.75(8) . . ?
C19 Y1 C20 29.40(8) . . ?
C21 N3 Y1 77.88(14) . . ?
C21 N3 C22 125.6(2) . . ?
C18 N3 Y1 76.92(14) . . ?
C18 N3 C21 109.0(2) . . ?
C18 N3 C22 125.4(2) . . ?
C22 N3 Y1 112.92(16) . . ?
C39 N1 Y1 120.53(19) . . ?
C39 N1 C36 105.4(2) . . ?
C36 N1 Y1 129.92(19) . . ?
C4 N2 Y1 130.80(18) . . ?
C1 N2 Y1 122.81(19) . . ?
C1 N2 C4 105.5(2) . . ?
N6 N5 Y1 123.03(17) . . ?
C59 N5 Y1 113.56(18) . . ?
C59 N5 N6 110.8(2) . . ?
C40 N6 N5 117.7(3) . . ?
C60 N4 Y1 126.95(19) . . ?
C53 N4 Y1 114.1(2) . . ?
C53 N4 C60 117.0(3) . . ?
N2 C4 C5 117.6(2) . . ?
C3 C4 N2 110.0(3) . . ?
C3 C4 C5 132.1(3) . . ?
N3 C21 Y1 72.78(14) . . ?
N3 C21 C23 122.9(2) . . ?
C20 C21 Y1 76.88(16) . . ?
C20 C21 N3 107.3(2) . . ?
C20 C21 C23 129.5(2) . . ?
C23 C21 Y1 111.19(17) . . ?
N3 C18 Y1 73.71(14) . . ?
N3 C18 C5 123.0(2) . . ?
C19 C18 Y1 77.18(16) . . ?
C19 C18 N3 107.6(2) . . ?
C19 C18 C5 129.3(2) . . ?
C5 C18 Y1 112.29(17) . . ?
N1 C39 H39 124.6 . . ?
C38 C39 N1 110.8(3) . . ?
C38 C39 H39 124.6 . . ?
Y1 C19 H19 125.5 . . ?
C18 C19 Y1 74.35(16) . . ?
C18 C19 H19 125.5 . . ?
C18 C19 C20 107.9(2) . . ?
C20 C19 Y1 75.84(16) . . ?
C20 C19 H19 125.5 . . ?
C17 C12 C5 121.4(3) . . ?
C13 C12 C5 120.7(3) . . ?
C13 C12 C17 117.9(3) . . ?
C4 C5 C12 109.7(2) . . ?
C4 C5 C6 112.9(2) . . ?
C18 C5 C4 107.0(2) . . ?
C18 C5 C12 107.7(2) . . ?
C18 C5 C6 111.8(2) . . ?
C6 C5 C12 107.6(2) . . ?
C4 C3 H3 126.7 . . ?
C4 C3 C2 106.6(3) . . ?
C2 C3 H3 126.7 . . ?
C48 C47 C40 122.3(3) . . ?
C52 C47 C40 120.1(3) . . ?
C52 C47 C48 117.5(3) . . ?
C3 C2 H2 126.3 . . ?
C1 C2 C3 107.4(3) . . ?
C1 C2 H2 126.3 . . ?
N6 C40 C47 115.0(3) . . ?
N6 C40 C41 126.0(3) . . ?
C47 C40 C41 118.9(3) . . ?
N1 C36 C23 118.3(2) . . ?
C37 C36 N1 110.1(3) . . ?
C37 C36 C23 131.4(3) . . ?
Y1 C20 H20 125.4 . . ?
C21 C20 Y1 74.88(16) . . ?
C21 C20 C19 108.2(2) . . ?
C21 C20 H20 125.4 . . ?
C19 C20 Y1 74.76(16) . . ?
C19 C20 H20 125.4 . . ?
N2 C1 H1 124.7 . . ?
C2 C1 N2 110.5(3) . . ?
C2 C1 H1 124.7 . . ?
C29 C24 C23 121.0(3) . . ?
C29 C24 C25 118.5(3) . . ?
C25 C24 C23 120.5(3) . . ?
N3 C22 H22A 109.5 . . ?
N3 C22 H22B 109.5 . . ?
N3 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 C24 106.7(2) . . ?
C21 C23 C30 112.3(2) . . ?
C36 C23 C21 106.8(2) . . ?
C36 C23 C24 113.5(2) . . ?
C36 C23 C30 112.0(2) . . ?
C30 C23 C24 105.6(2) . . ?
C31 C30 C23 118.4(3) . . ?
C35 C30 C23 123.7(3) . . ?
C35 C30 C31 117.8(3) . . ?
C6 C11 H11 119.1 . . ?
C10 C11 H11 119.1 . . ?
C10 C11 C6 121.9(3) . . ?
N5 C59 C54 120.4(3) . . ?
N5 C59 C58 122.5(3) . . ?
C58 C59 C54 117.0(3) . . ?
C39 C38 H38 126.7 . . ?
C39 C38 C37 106.6(3) . . ?
C37 C38 H38 126.7 . . ?
C11 C6 C5 119.8(3) . . ?
C11 C6 C7 117.1(3) . . ?
C7 C6 C5 122.9(3) . . ?
C53 C54 C59 124.5(3) . . ?
C53 C54 C55 116.0(3) . . ?
C55 C54 C59 118.7(3) . . ?
C12 C17 H17 119.7 . . ?
C16 C17 C12 120.6(3) . . ?
C16 C17 H17 119.7 . . ?
C30 C31 H31 119.7 . . ?
C32 C31 C30 120.6(4) . . ?
C32 C31 H31 119.7 . . ?
C42 C41 C40 120.7(3) . . ?
C42 C41 C46 118.3(4) . . ?
C46 C41 C40 121.0(3) . . ?
C47 C48 H48 119.6 . . ?
C49 C48 C47 120.7(4) . . ?
C49 C48 H48 119.6 . . ?
C6 C7 H7 119.3 . . ?
C8 C7 C6 121.4(3) . . ?
C8 C7 H7 119.3 . . ?
C24 C29 H29 120.0 . . ?
C24 C29 C28 120.0(3) . . ?
C28 C29 H29 120.0 . . ?
C36 C37 C38 107.1(3) . . ?
C36 C37 H37 126.5 . . ?
C38 C37 H37 126.5 . . ?
C61 C60 N4 118.8(3) . . ?
C61 C60 C65 118.3(4) . . ?
C65 C60 N4 122.9(4) . . ?
N4 C53 C54 127.6(3) . . ?
N4 C53 H53 116.2 . . ?
C54 C53 H53 116.2 . . ?
C47 C52 H52 119.3 . . ?
C51 C52 C47 121.4(3) . . ?
C51 C52 H52 119.3 . . ?
C17 C16 H16 119.8 . . ?
C15 C16 C17 120.4(3) . . ?
C15 C16 H16 119.8 . . ?
C30 C35 H35 119.3 . . ?
C30 C35 C34 121.3(3) . . ?
C34 C35 H35 119.3 . . ?
C12 C13 H13 119.2 . . ?
C12 C13 C14 121.5(3) . . ?
C14 C13 H13 119.2 . . ?
C16 C15 H15 120.2 . . ?
C16 C15 C14 119.7(3) . . ?
C14 C15 H15 120.2 . . ?
C59 C58 H58 119.4 . . ?
C57 C58 C59 121.2(3) . . ?
C57 C58 H58 119.4 . . ?
C31 C32 H32 119.9 . . ?
C33 C32 C31 120.2(4) . . ?
C33 C32 H32 119.9 . . ?
C24 C25 H25 119.3 . . ?
C26 C25 C24 121.5(3) . . ?
C26 C25 H25 119.3 . . ?
C11 C10 H10 120.1 . . ?
C11 C10 C9 119.8(3) . . ?
C9 C10 H10 120.1 . . ?
C58 C57 H57 119.0 . . ?
C58 C57 C56 122.0(3) . . ?
C56 C57 H57 119.0 . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 119.9(3) . . ?
C15 C14 H14 120.0 . . ?
C25 C26 H26 120.1 . . ?
C27 C26 C25 119.8(4) . . ?
C27 C26 H26 120.1 . . ?
C7 C8 H8 119.9 . . ?
C9 C8 C7 120.3(3) . . ?
C9 C8 H8 119.9 . . ?
C41 C42 H42 120.3 . . ?
C43 C42 C41 119.4(4) . . ?
C43 C42 H42 120.3 . . ?
C60 C61 H61 119.5 . . ?
C60 C61 C62 121.0(4) . . ?
C62 C61 H61 119.5 . . ?
C48 C49 H49 119.8 . . ?
C50 C49 C48 120.4(4) . . ?
C50 C49 H49 119.8 . . ?
C54 C55 H55 118.7 . . ?
C56 C55 C54 122.6(4) . . ?
C56 C55 H55 118.7 . . ?
C60 C65 H65 119.9 . . ?
C60 C65 C64 120.2(4) . . ?
C64 C65 H65 119.9 . . ?
C35 C34 H34 120.2 . . ?
C33 C34 C35 119.6(4) . . ?
C33 C34 H34 120.2 . . ?
C29 C28 H28 119.6 . . ?
C27 C28 C29 120.8(4) . . ?
C27 C28 H28 119.6 . . ?
C52 C51 H51 119.9 . . ?
C50 C51 C52 120.2(4) . . ?
C50 C51 H51 119.9 . . ?
C57 C56 H56 120.9 . . ?
C55 C56 C57 118.2(3) . . ?
C55 C56 H56 120.9 . . ?
C32 C33 C34 120.3(4) . . ?
C32 C33 H33 119.8 . . ?
C34 C33 H33 119.8 . . ?
C26 C27 H27 120.3 . . ?
C28 C27 C26 119.4(4) . . ?
C28 C27 H27 120.3 . . ?
C41 C46 H46 119.4 . . ?
C45 C46 C41 121.3(4) . . ?
C45 C46 H46 119.4 . . ?
C49 C50 H50 120.1 . . ?
C51 C50 C49 119.7(4) . . ?
C51 C50 H50 120.1 . . ?
C62 C63 H63 119.9 . . ?
C64 C63 H63 119.9 . . ?
C64 C63 C62 120.3(5) . . ?
C10 C9 H9 120.3 . . ?
C8 C9 C10 119.4(3) . . ?
C8 C9 H9 120.3 . . ?
C61 C62 H62 120.2 . . ?
C63 C62 C61 119.7(5) . . ?
C63 C62 H62 120.2 . . ?
C65 C64 H64 119.7 . . ?
C63 C64 C65 120.6(5) . . ?
C63 C64 H64 119.7 . . ?
C46 C45 H45 119.8 . . ?
C44 C45 C46 120.4(5) . . ?
C44 C45 H45 119.8 . . ?
C42 C43 H43 119.9 . . ?
C44 C43 C42 120.3(5) . . ?
C44 C43 H43 119.9 . . ?
C45 C44 C43 120.4(5) . . ?
C45 C44 H44 119.8 . . ?
C43 C44 H44 119.8 . . ?
C70 C71 C66 120.0 . . ?
C70 C71 C72 114.6(6) . . ?
C66 C71 C72 125.3(6) . . ?
C71 C70 H70 120.0 . . ?
C69 C70 C71 120.0 . . ?
C69 C70 H70 120.0 . . ?
C70 C69 H69 120.0 . . ?
C70 C69 C68 120.0 . . ?
C68 C69 H69 120.0 . . ?
C69 C68 H68 120.0 . . ?
C67 C68 C69 120.0 . . ?
C67 C68 H68 120.0 . . ?
C68 C67 H67 120.0 . . ?
C66 C67 C68 120.0 . . ?
C66 C67 H67 120.0 . . ?
C71 C66 H66 120.0 . . ?
C67 C66 C71 120.0 . . ?
C67 C66 H66 120.0 . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
H72D C72A H72E 109.5 . . ?
H72D C72A H72F 109.4 . . ?
H72E C72A H72F 109.5 . . ?
C71A C72A H72D 108.7 . . ?
C71A C72A H72E 110.8 . . ?
C71A C72A H72F 108.9 . . ?
C70A C71A C72A 112(2) . . ?
C70A C71A C66A 120.0 . . ?
C66A C71A C72A 122(2) . . ?
C71A C70A H70A 120.0 . . ?
C69A C70A C71A 120.0 . . ?
C69A C70A H70A 120.0 . . ?
C70A C69A H69A 120.0 . . ?
C70A C69A C68A 120.0 . . ?
C68A C69A H69A 120.0 . . ?
C69A C68A H68A 120.0 . . ?
C67A C68A C69A 120.0 . . ?
C67A C68A H68A 120.0 . . ?
C68A C67A H67A 120.0 . . ?
C68A C67A C66A 120.0 . . ?
C66A C67A H67A 120.0 . . ?
C71A C66A H66A 120.0 . . ?
C67A C66A C71A 120.0 . . ?
C67A C66A H66A 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Y1 N3 C21 C20 69.8(2) . . . . ?
Y1 N3 C21 C23 -104.5(2) . . . . ?
Y1 N3 C18 C19 -70.4(2) . . . . ?
Y1 N3 C18 C5 106.3(2) . . . . ?
Y1 N1 C39 C38 -159.8(2) . . . . ?
Y1 N1 C36 C23 -18.5(4) . . . . ?
Y1 N1 C36 C37 157.1(2) . . . . ?
Y1 N2 C4 C5 16.4(3) . . . . ?
Y1 N2 C4 C3 -168.92(19) . . . . ?
Y1 N2 C1 C2 170.5(2) . . . . ?
Y1 N5 N6 C40 -84.7(3) . . . . ?
Y1 N5 C59 C54 45.9(3) . . . . ?
Y1 N5 C59 C58 -137.2(2) . . . . ?
Y1 N4 C60 C61 58.8(4) . . . . ?
Y1 N4 C60 C65 -120.5(3) . . . . ?
Y1 N4 C53 C54 -25.3(4) . . . . ?
Y1 C21 C20 C19 67.9(2) . . . . ?
Y1 C21 C23 C36 -31.1(2) . . . . ?
Y1 C21 C23 C24 90.6(2) . . . . ?
Y1 C21 C23 C30 -154.18(18) . . . . ?
Y1 C18 C19 C20 -69.1(2) . . . . ?
Y1 C18 C5 C4 28.8(2) . . . . ?
Y1 C18 C5 C12 -89.0(2) . . . . ?
Y1 C18 C5 C6 152.95(17) . . . . ?
Y1 C19 C20 C21 -68.0(2) . . . . ?
N3 C21 C20 Y1 -66.98(18) . . . . ?
N3 C21 C20 C19 1.0(3) . . . . ?
N3 C21 C23 C36 51.6(3) . . . . ?
N3 C21 C23 C24 173.3(2) . . . . ?
N3 C21 C23 C30 -71.5(3) . . . . ?
N3 C18 C19 Y1 68.04(18) . . . . ?
N3 C18 C19 C20 -1.0(3) . . . . ?
N3 C18 C5 C4 -55.7(3) . . . . ?
N3 C18 C5 C12 -173.6(2) . . . . ?
N3 C18 C5 C6 68.4(3) . . . . ?
N1 C39 C38 C37 0.4(4) . . . . ?
N1 C36 C23 C21 33.2(3) . . . . ?
N1 C36 C23 C24 -84.0(3) . . . . ?
N1 C36 C23 C30 156.5(2) . . . . ?
N1 C36 C37 C38 -0.4(3) . . . . ?
N2 C4 C5 C18 -30.0(3) . . . . ?
N2 C4 C5 C12 86.6(3) . . . . ?
N2 C4 C5 C6 -153.4(2) . . . . ?
N2 C4 C3 C2 -0.6(3) . . . . ?
N5 N6 C40 C47 178.2(2) . . . . ?
N5 N6 C40 C41 -4.9(4) . . . . ?
N5 C59 C54 C53 10.3(5) . . . . ?
N5 C59 C54 C55 179.4(3) . . . . ?
N5 C59 C58 C57 179.2(3) . . . . ?
N6 N5 C59 C54 -170.8(2) . . . . ?
N6 N5 C59 C58 6.0(4) . . . . ?
N6 C40 C41 C42 -54.0(5) . . . . ?
N6 C40 C41 C46 128.9(4) . . . . ?
N4 C60 C61 C62 179.7(3) . . . . ?
N4 C60 C65 C64 -178.5(4) . . . . ?
C4 N2 C1 C2 0.2(3) . . . . ?
C4 C5 C6 C11 -61.3(3) . . . . ?
C4 C5 C6 C7 123.4(3) . . . . ?
C4 C3 C2 C1 0.7(3) . . . . ?
C21 N3 C18 Y1 72.06(18) . . . . ?
C21 N3 C18 C19 1.6(3) . . . . ?
C21 N3 C18 C5 178.4(2) . . . . ?
C21 C23 C30 C31 -178.0(3) . . . . ?
C21 C23 C30 C35 -2.2(4) . . . . ?
C18 N3 C21 Y1 -71.41(17) . . . . ?
C18 N3 C21 C20 -1.6(3) . . . . ?
C18 N3 C21 C23 -175.9(2) . . . . ?
C18 C19 C20 Y1 68.1(2) . . . . ?
C18 C19 C20 C21 0.0(3) . . . . ?
C18 C5 C6 C11 178.0(3) . . . . ?
C18 C5 C6 C7 2.7(4) . . . . ?
C39 N1 C36 C23 -175.1(2) . . . . ?
C39 N1 C36 C37 0.6(3) . . . . ?
C39 C38 C37 C36 0.0(4) . . . . ?
C19 C18 C5 C4 120.3(3) . . . . ?
C19 C18 C5 C12 2.4(4) . . . . ?
C19 C18 C5 C6 -115.6(3) . . . . ?
C12 C5 C6 C11 60.0(3) . . . . ?
C12 C5 C6 C7 -115.4(3) . . . . ?
C12 C17 C16 C15 -0.7(5) . . . . ?
C12 C13 C14 C15 -0.6(5) . . . . ?
C5 C4 C3 C2 173.1(3) . . . . ?
C5 C18 C19 Y1 -108.4(3) . . . . ?
C5 C18 C19 C20 -177.5(3) . . . . ?
C5 C12 C17 C16 178.3(3) . . . . ?
C5 C12 C13 C14 -177.7(3) . . . . ?
C5 C6 C7 C8 177.6(3) . . . . ?
C3 C4 C5 C18 156.8(3) . . . . ?
C3 C4 C5 C12 -86.7(4) . . . . ?
C3 C4 C5 C6 33.3(4) . . . . ?
C3 C2 C1 N2 -0.6(3) . . . . ?
C47 C40 C41 C42 122.8(3) . . . . ?
C47 C40 C41 C46 -54.3(4) . . . . ?
C47 C48 C49 C50 -0.7(6) . . . . ?
C47 C52 C51 C50 0.8(6) . . . . ?
C40 C47 C48 C49 -174.3(3) . . . . ?
C40 C47 C52 C51 174.3(3) . . . . ?
C40 C41 C42 C43 -176.8(4) . . . . ?
C40 C41 C46 C45 176.6(4) . . . . ?
C36 N1 C39 C38 -0.6(3) . . . . ?
C36 C23 C30 C31 61.8(3) . . . . ?
C36 C23 C30 C35 -122.3(3) . . . . ?
C20 C21 C23 C36 -121.3(3) . . . . ?
C20 C21 C23 C24 0.4(4) . . . . ?
C20 C21 C23 C30 115.6(3) . . . . ?
C1 N2 C4 C5 -174.4(2) . . . . ?
C1 N2 C4 C3 0.2(3) . . . . ?
C24 C23 C30 C31 -62.1(3) . . . . ?
C24 C23 C30 C35 113.7(3) . . . . ?
C24 C29 C28 C27 0.4(6) . . . . ?
C24 C25 C26 C27 -0.4(6) . . . . ?
C22 N3 C21 Y1 109.6(2) . . . . ?
C22 N3 C21 C20 179.4(2) . . . . ?
C22 N3 C21 C23 5.2(4) . . . . ?
C22 N3 C18 Y1 -109.0(2) . . . . ?
C22 N3 C18 C19 -179.4(2) . . . . ?
C22 N3 C18 C5 -2.7(4) . . . . ?
C23 C21 C20 Y1 106.8(3) . . . . ?
C23 C21 C20 C19 174.7(3) . . . . ?
C23 C36 C37 C38 174.5(3) . . . . ?
C23 C24 C29 C28 -178.6(3) . . . . ?
C23 C24 C25 C26 178.6(3) . . . . ?
C23 C30 C31 C32 178.9(3) . . . . ?
C23 C30 C35 C34 -178.3(3) . . . . ?
C30 C31 C32 C33 -1.2(6) . . . . ?
C30 C35 C34 C33 0.4(6) . . . . ?
C11 C6 C7 C8 2.2(5) . . . . ?
C11 C10 C9 C8 2.0(6) . . . . ?
C59 N5 N6 C40 136.1(3) . . . . ?
C59 C54 C53 N4 -21.8(5) . . . . ?
C59 C54 C55 C56 1.3(5) . . . . ?
C59 C58 C57 C56 1.6(5) . . . . ?
C6 C11 C10 C9 0.3(6) . . . . ?
C6 C7 C8 C9 0.0(6) . . . . ?
C54 C59 C58 C57 -3.9(4) . . . . ?
C54 C55 C56 C57 -3.7(6) . . . . ?
C17 C12 C5 C4 -18.3(4) . . . . ?
C17 C12 C5 C18 97.8(3) . . . . ?
C17 C12 C5 C6 -141.5(3) . . . . ?
C17 C12 C13 C14 0.9(5) . . . . ?
C17 C16 C15 C14 1.0(5) . . . . ?
C31 C30 C35 C34 -2.4(5) . . . . ?
C31 C32 C33 C34 -1.0(6) . . . . ?
C41 C42 C43 C44 -0.2(7) . . . . ?
C41 C46 C45 C44 0.7(7) . . . . ?
C48 C47 C40 N6 157.6(3) . . . . ?
C48 C47 C40 C41 -19.5(4) . . . . ?
C48 C47 C52 C51 -2.8(5) . . . . ?
C48 C49 C50 C51 -1.3(6) . . . . ?
C7 C8 C9 C10 -2.1(6) . . . . ?
C29 C24 C23 C21 -105.4(3) . . . . ?
C29 C24 C23 C36 12.0(4) . . . . ?
C29 C24 C23 C30 135.0(3) . . . . ?
C29 C24 C25 C26 -0.8(5) . . . . ?
C29 C28 C27 C26 -1.6(6) . . . . ?
C37 C36 C23 C21 -141.3(3) . . . . ?
C37 C36 C23 C24 101.4(4) . . . . ?
C37 C36 C23 C30 -18.0(4) . . . . ?
C60 N4 C53 C54 169.4(3) . . . . ?
C60 C61 C62 C63 -0.4(6) . . . . ?
C60 C65 C64 C63 -2.2(7) . . . . ?
C53 N4 C60 C61 -138.1(3) . . . . ?
C53 N4 C60 C65 42.6(4) . . . . ?
C53 C54 C55 C56 171.3(3) . . . . ?
C52 C47 C40 N6 -19.3(4) . . . . ?
C52 C47 C40 C41 163.6(3) . . . . ?
C52 C47 C48 C49 2.7(5) . . . . ?
C52 C51 C50 C49 1.3(6) . . . . ?
C16 C15 C14 C13 -0.4(6) . . . . ?
C35 C30 C31 C32 2.8(5) . . . . ?
C35 C34 C33 C32 1.4(6) . . . . ?
C13 C12 C5 C4 160.2(3) . . . . ?
C13 C12 C5 C18 -83.7(3) . . . . ?
C13 C12 C5 C6 37.0(3) . . . . ?
C13 C12 C17 C16 -0.2(4) . . . . ?
C58 C59 C54 C53 -166.7(3) . . . . ?
C58 C59 C54 C55 2.4(4) . . . . ?
C58 C57 C56 C55 2.2(6) . . . . ?
C25 C24 C23 C21 75.3(3) . . . . ?
C25 C24 C23 C36 -167.4(3) . . . . ?
C25 C24 C23 C30 -44.4(4) . . . . ?
C25 C24 C29 C28 0.8(5) . . . . ?
C25 C26 C27 C28 1.5(6) . . . . ?
C10 C11 C6 C5 -177.9(3) . . . . ?
C10 C11 C6 C7 -2.3(5) . . . . ?
C42 C41 C46 C45 -0.6(6) . . . . ?
C42 C43 C44 C45 0.4(9) . . . . ?
C61 C60 C65 C64 2.2(6) . . . . ?
C55 C54 C53 N4 168.8(3) . . . . ?
C65 C60 C61 C62 -0.9(5) . . . . ?
C46 C41 C42 C43 0.3(6) . . . . ?
C46 C45 C44 C43 -0.6(8) . . . . ?
C62 C63 C64 C65 0.8(8) . . . . ?
C64 C63 C62 C61 0.5(7) . . . . ?
C71 C70 C69 C68 0.0 . . . . ?
C70 C71 C66 C67 0.0 . . . . ?
C70 C69 C68 C67 0.0 . . . . ?
C69 C68 C67 C66 0.0 . . . . ?
C68 C67 C66 C71 0.0 . . . . ?
C66 C71 C70 C69 0.0 . . . . ?
C72 C71 C70 C69 177.6(6) . . . . ?
C72 C71 C66 C67 -177.3(7) . . . . ?
C72A C71A C70A C69A -154(4) . . . . ?
C72A C71A C66A C67A 151(4) . . . . ?
C71A C70A C69A C68A 0.0 . . . . ?
C70A C71A C66A C67A 0.0 . . . . ?
C70A C69A C68A C67A 0.0 . . . . ?
C69A C68A C67A C66A 0.0 . . . . ?
C68A C67A C66A C71A 0.0 . . . . ?
C66A C71A C70A C69A 0.0 . . . . ?

_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_2a'
_database_code_depnum_ccdc_archive 'CCDC 2192983'
loop_
_audit_author_name
_audit_author_address
'Dianjun Guo'
;Anhui Normal University
China
;
_audit_update_record             
;
2022-08-13 deposited with the CCDC.	2023-07-19 downloaded from the CCDC.
;
_audit_creation_date             2022-05-07
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C69 H59 Lu N6 O'
_chemical_formula_sum            'C69 H58 Lu N6 O'
_chemical_formula_weight         1162.18
_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'
Lu Lu -0.4720 5.8584 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   14.08(5)
_cell_length_b                   16.13(6)
_cell_length_c                   17.56(6)
_cell_angle_alpha                77.87(4)
_cell_angle_beta                 86.86(9)
_cell_angle_gamma                64.85(4)
_cell_volume                     3528(22)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4496
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      19.20
_cell_measurement_theta_min      2.37
_shelx_estimated_absorpt_T_max   0.762
_shelx_estimated_absorpt_T_min   0.743
_exptl_absorpt_coefficient_mu    1.439
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5256
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0968 before and 0.0743 after correction.
The Ratio of minimum to maximum transmission is 0.7049.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dull light black'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.094
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1186
_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  0.1498
_diffrn_reflns_av_unetI/netI     0.2362
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            39132
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.584
_diffrn_reflns_theta_min         1.425
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7517
_reflns_number_total             15852
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.798
_refine_diff_density_min         -1.732
_refine_diff_density_rms         0.126
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.913
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     729
_refine_ls_number_reflns         15852
_refine_ls_number_restraints     1248
_refine_ls_R_factor_all          0.1591
_refine_ls_R_factor_gt           0.0733
_refine_ls_restrained_S_all      0.892
_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)+(0.0630P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1487
_refine_ls_wR_factor_ref         0.1773
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Lu1-O1 \\sim Lu1-O1A
 with sigma of 0.02
 O1-C01A \\sim O1A-C01B
 with sigma of 0.02
 O1-C01D \\sim O1A-C01E
 with sigma of 0.02
 C00M-C01D \\sim C00N-C01E
 with sigma of 0.02
 C00M-C01P \\sim C00N-C01Q
 with sigma of 0.02
 C01A-C01P \\sim C01B-C01Q
 with sigma of 0.02
 Lu1-C01A \\sim Lu1-C01B
 with sigma of 0.04
 Lu1-C01D \\sim Lu1-C01E
 with sigma of 0.04
 O1-C00M \\sim O1A-C00N
 with sigma of 0.04
 O1-C01P \\sim O1A-C01Q
 with sigma of 0.04
 C00M-C01A \\sim C00N-C01B
 with sigma of 0.04
 C01A-C01D \\sim C01B-C01E
 with sigma of 0.04
 C01D-C01P \\sim C01E-C01Q
 with sigma of 0.04
 Lu1-O1A \\sim Lu1-O1
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C60 \\sim C61 \\sim C65 \\sim C64 \\sim C62 \\sim C63 \\sim C36: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C9 \\sim C8 \\sim C7 \\sim C6 \\sim C11 \\sim C10 \\sim N2: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
N2 \\sim C39 \\sim C38 \\sim C37 \\sim C36: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
O1 \\sim C00M \\sim C01A \\sim C01D \\sim C01P \\sim C00N \\sim C01Q \\sim C01B
\\sim C01E \\sim O1A: within 2A with sigma of 0.01 and sigma for terminal atoms
of 0.02 within 2A
Uanis(C23) \\sim Ueq, Uanis(C36) \\sim Ueq, Uanis(C37) \\sim Ueq, Uanis(C38)
\\sim Ueq, Uanis(C39) \\sim Ueq, Uanis(C60) \\sim Ueq, Uanis(C61) \\sim Ueq,
Uanis(C65) \\sim Ueq, Uanis(C64) \\sim Ueq, Uanis(C62) \\sim Ueq, Uanis(C63)
\\sim Ueq, Uanis(C46) \\sim Ueq, Uanis(C45) \\sim Ueq, Uanis(C44) \\sim Ueq,
Uanis(C43) \\sim Ueq, Uanis(C42) \\sim Ueq, Uanis(C41) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C36) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O1) \\sim Ueq, Uanis(C00M) \\sim Ueq, Uanis(C01A) \\sim Ueq, Uanis(C01D)
\\sim Ueq, Uanis(C01P) \\sim Ueq, Uanis(C00N) \\sim Ueq, Uanis(C01Q) \\sim Ueq,
Uanis(C01B) \\sim Ueq, Uanis(C01E) \\sim Ueq, Uanis(O1A) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C00M) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
5. Others
 Sof(C00N)=Sof(H00C)=Sof(H00D)=Sof(C01Q)=Sof(H01G)=Sof(H01H)=Sof(C01B)=
 Sof(H01I)=Sof(H01J)=Sof(C01E)=Sof(H01K)=Sof(H01L)=Sof(O1A)=1-FVAR(1)
 Sof(O1)=Sof(C00M)=Sof(H00A)=Sof(H00B)=Sof(C01A)=Sof(H01A)=Sof(H01B)=Sof(C01D)=
 Sof(H01C)=Sof(H01D)=Sof(C01P)=Sof(H01E)=Sof(H01F)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C19(H19), C20(H20)
6.b Secondary CH2 refined with riding coordinates:
 C00M(H00A,H00B), C01A(H01A,H01B), C01D(H01C,H01D), C01P(H01E,H01F), C00N(H00C,
 H00D), C01Q(H01G,H01H), C01B(H01I,H01J), C01E(H01K,H01L)
6.c Aromatic/amide H refined with riding coordinates:
 N4(H4), C37(H37), C38(H38), C52(H52), C51(H51), C50(H50), C49(H49), C48(H48),
 C17(H17), C35(H35), C2(H2), C42(H42), C34(H34), C3(H3), C25(H25), C31(H31),
 C39(H39), C55(H55), C1(H1), C61(H61), C58(H58), C7(H7), C29(H29), C65(H65),
 C13(H13), C28(H28), C27(H27), C11(H11), C15(H15), C46(H46), C33(H33), C57(H57),
  C32(H32), C45(H45), C56(H56), C26(H26), C8(H8), C9(H9), C44(H44), C64(H64),
 C43(H43), C16(H16), C14(H14), C10(H10), C62(H62), C63(H63)
6.d Fitted hexagon refined as free rotating group:
 C47(C52,C51,C50,C49,C48)
6.e Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Lu1 Lu 0.40773(3) 0.33395(2) 0.26027(2) 0.04241(13) Uani 1 1 d D . . . .
O1 O 0.3768(11) 0.3861(9) 0.1247(5) 0.044(2) Uani 0.526(14) 1 d D U P A 1
N1 N 0.2781(5) 0.2874(4) 0.2435(3) 0.0451(13) Uani 1 1 d . . . . .
N3 N 0.4888(4) 0.1385(4) 0.3045(3) 0.0405(12) Uani 1 1 d . . . . .
N4 N 0.5310(5) 0.3968(4) 0.2427(3) 0.0444(14) Uani 1 1 d . . . . .
H4 H 0.594046 0.355179 0.255036 0.053 Uiso 1 1 calc R U . . .
N2 N 0.4298(5) 0.2884(4) 0.3936(3) 0.0468(13) Uani 1 1 d . U . . .
N5 N 0.3206(5) 0.4860(4) 0.2623(3) 0.0447(13) Uani 1 1 d . . . . .
C36 C 0.5095(6) 0.2057(5) 0.4396(4) 0.0471(14) Uani 1 1 d . U . . .
C22 C 0.4310(6) 0.1042(5) 0.3648(4) 0.0475(19) Uani 1 1 d . . . . .
H22A H 0.387165 0.153988 0.390064 0.071 Uiso 1 1 calc R U . . .
H22B H 0.479756 0.053617 0.402499 0.071 Uiso 1 1 calc R U . . .
H22C H 0.388214 0.082400 0.341537 0.071 Uiso 1 1 calc R U . . .
C21 C 0.5712(6) 0.1604(5) 0.3180(4) 0.0436(14) Uani 1 1 d . . . . .
C23 C 0.6059(6) 0.1573(5) 0.3986(4) 0.0462(12) Uani 1 1 d . U . . .
C54 C 0.4293(6) 0.5577(5) 0.1899(4) 0.0474(16) Uani 1 1 d . . . . .
C59 C 0.3305(6) 0.5626(5) 0.2151(4) 0.0450(16) Uani 1 1 d . . . . .
C19 C 0.5390(6) 0.1873(5) 0.1886(4) 0.0445(15) Uani 1 1 d . . . . .
H19 H 0.552605 0.193935 0.132841 0.053 Uiso 1 1 calc R U . . .
C5 C 0.3823(6) 0.1436(5) 0.1901(4) 0.0449(13) Uani 1 1 d . . . . .
C18 C 0.4705(6) 0.1538(5) 0.2244(4) 0.0422(14) Uani 1 1 d . . . . .
N6 N 0.2279(5) 0.5071(5) 0.3040(4) 0.0514(16) Uani 1 1 d . . . . .
C4 C 0.2815(6) 0.2093(5) 0.2229(4) 0.0450(16) Uani 1 1 d . . . . .
C37 C 0.4775(6) 0.1978(6) 0.5139(4) 0.0495(16) Uani 1 1 d . U . . .
H37 H 0.516081 0.151813 0.556054 0.059 Uiso 1 1 calc R U . . .
C60 C 0.6208(6) 0.4959(6) 0.2223(5) 0.0530(16) Uani 1 1 d . U . . .
C53 C 0.5260(6) 0.4807(5) 0.2185(4) 0.0458(16) Uani 1 1 d . . . . .
C00M C 0.2815(10) 0.5201(8) 0.0525(9) 0.0292(19) Uani 0.526(14) 1 d D U P A 1
H00A H 0.293166 0.557244 0.084607 0.035 Uiso 0.526(14) 1 calc R U P A 1
H00B H 0.220442 0.559917 0.018151 0.035 Uiso 0.526(14) 1 calc R U P A 1
C38 C 0.3775(6) 0.2695(6) 0.5175(5) 0.0521(17) Uani 1 1 d . U . . .
H38 H 0.337463 0.278594 0.561430 0.063 Uiso 1 1 calc R U . . .
C6 C 0.3948(7) 0.0419(6) 0.2065(5) 0.0593(17) Uani 1 1 d . U . . .
C47 C 0.1123(4) 0.5824(4) 0.3947(3) 0.059(2) Uani 1 1 d G . . . .
C52 C 0.0266(5) 0.5807(5) 0.3605(3) 0.088(3) Uani 1 1 d G . . . .
H52 H 0.032290 0.564362 0.312215 0.106 Uiso 1 1 calc R U . . .
C51 C -0.0676(4) 0.6034(5) 0.3986(4) 0.109(4) Uani 1 1 d G . . . .
H51 H -0.124892 0.602257 0.375714 0.131 Uiso 1 1 calc R U . . .
C50 C -0.0761(4) 0.6278(5) 0.4708(4) 0.096(3) Uani 1 1 d G . . . .
H50 H -0.139065 0.643030 0.496268 0.115 Uiso 1 1 calc R U . . .
C49 C 0.0096(5) 0.6296(5) 0.5050(3) 0.102(4) Uani 1 1 d G . . . .
H49 H 0.003945 0.645908 0.553324 0.122 Uiso 1 1 calc R U . . .
C48 C 0.1038(4) 0.6069(5) 0.4670(4) 0.086(3) Uani 1 1 d G . . . .
H48 H 0.161128 0.608013 0.489826 0.103 Uiso 1 1 calc R U . . .
C24 C 0.6654(6) 0.0584(6) 0.4453(5) 0.0491(16) Uani 1 1 d . . . . .
C41 C 0.2858(7) 0.5964(6) 0.3719(5) 0.0564(18) Uani 1 1 d . U . . .
C17 C 0.3025(7) 0.2458(6) 0.0579(5) 0.061(2) Uani 1 1 d . . . . .
H17 H 0.244309 0.280664 0.083536 0.073 Uiso 1 1 calc R U . . .
C20 C 0.6021(6) 0.1911(5) 0.2454(4) 0.0450(15) Uani 1 1 d . . . . .
H20 H 0.667380 0.198763 0.235556 0.054 Uiso 1 1 calc R U . . .
C35 C 0.6544(7) 0.2900(6) 0.4135(4) 0.0526(19) Uani 1 1 d . . . . .
H35 H 0.587320 0.322343 0.430103 0.063 Uiso 1 1 calc R U . . .
C30 C 0.6812(6) 0.2050(6) 0.3916(4) 0.0483(17) Uani 1 1 d . . . . .
C2 C 0.1222(6) 0.2824(6) 0.2671(5) 0.056(2) Uani 1 1 d . . . . .
H2 H 0.052780 0.298946 0.280944 0.068 Uiso 1 1 calc R U . . .
C42 C 0.3875(7) 0.5362(7) 0.3984(5) 0.067(2) Uani 1 1 d . U . . .
H42 H 0.409623 0.471791 0.406970 0.081 Uiso 1 1 calc R U . . .
C34 C 0.7282(8) 0.3259(7) 0.4104(5) 0.072(2) Uani 1 1 d . . . . .
H34 H 0.711013 0.380928 0.427865 0.087 Uiso 1 1 calc R U . . .
C3 C 0.1874(6) 0.2042(6) 0.2378(5) 0.0547(19) Uani 1 1 d . . . . .
H3 H 0.170151 0.156952 0.229712 0.066 Uiso 1 1 calc R U . . .
C25 C 0.6830(7) -0.0189(6) 0.4150(5) 0.061(2) Uani 1 1 d . . . . .
H25 H 0.656357 -0.011004 0.365366 0.073 Uiso 1 1 calc R U . . .
C12 C 0.3838(7) 0.1719(6) 0.0999(5) 0.0537(18) Uani 1 1 d . . . . .
C31 C 0.7818(7) 0.1607(7) 0.3631(5) 0.066(2) Uani 1 1 d . . . . .
H31 H 0.801704 0.104237 0.347370 0.079 Uiso 1 1 calc R U . . .
C40 C 0.2112(6) 0.5589(6) 0.3544(5) 0.0541(18) Uani 1 1 d . . . . .
C39 C 0.3499(6) 0.3236(6) 0.4441(4) 0.0490(16) Uani 1 1 d . U . . .
H39 H 0.286950 0.376234 0.430005 0.059 Uiso 1 1 calc R U . . .
C55 C 0.4318(7) 0.6371(6) 0.1386(5) 0.058(2) Uani 1 1 d . . . . .
H55 H 0.496695 0.634842 0.122356 0.070 Uiso 1 1 calc R U . . .
C1 C 0.1817(6) 0.3299(6) 0.2713(4) 0.0474(17) Uani 1 1 d . . . . .
H1 H 0.158782 0.384360 0.290657 0.057 Uiso 1 1 calc R U . . .
C61 C 0.7165(7) 0.4346(6) 0.1986(5) 0.0621(18) Uani 1 1 d . U . . .
H61 H 0.719626 0.384999 0.177887 0.075 Uiso 1 1 calc R U . . .
C58 C 0.2407(7) 0.6458(6) 0.1885(5) 0.062(2) Uani 1 1 d . . . . .
H58 H 0.175190 0.650556 0.205454 0.075 Uiso 1 1 calc R U . . .
C7 C 0.4812(8) -0.0311(6) 0.2456(5) 0.070(2) Uani 1 1 d . U . . .
H7 H 0.533784 -0.020397 0.265552 0.084 Uiso 1 1 calc R U . . .
C01A C 0.4415(12) 0.3890(11) 0.0604(9) 0.044(3) Uani 0.526(14) 1 d D U P A 1
H01A H 0.459437 0.334948 0.037240 0.053 Uiso 0.526(14) 1 calc R U P A 1
H01B H 0.505895 0.389592 0.076799 0.053 Uiso 0.526(14) 1 calc R U P A 1
C29 C 0.7070(7) 0.0434(6) 0.5184(5) 0.065(2) Uani 1 1 d . . . . .
H29 H 0.698253 0.094577 0.539111 0.078 Uiso 1 1 calc R U . . .
C65 C 0.6196(7) 0.5685(6) 0.2538(5) 0.069(2) Uani 1 1 d . U . . .
H65 H 0.557002 0.610741 0.269980 0.083 Uiso 1 1 calc R U . . .
C01D C 0.2674(10) 0.4471(10) 0.0976(9) 0.039(2) Uani 0.526(14) 1 d D U P A 1
H01C H 0.239374 0.418003 0.067518 0.047 Uiso 0.526(14) 1 calc R U P A 1
H01D H 0.222277 0.465714 0.140440 0.047 Uiso 0.526(14) 1 calc R U P A 1
C13 C 0.4665(7) 0.1192(6) 0.0601(5) 0.061(2) Uani 1 1 d . . . . .
H13 H 0.520828 0.065967 0.087690 0.073 Uiso 1 1 calc R U . . .
C28 C 0.7612(7) -0.0451(7) 0.5618(6) 0.075(2) Uani 1 1 d . . . . .
H28 H 0.786258 -0.053400 0.612008 0.090 Uiso 1 1 calc R U . . .
C27 C 0.7782(7) -0.1210(7) 0.5307(7) 0.082(3) Uani 1 1 d . . . . .
H27 H 0.815787 -0.181067 0.559683 0.098 Uiso 1 1 calc R U . . .
C11 C 0.3221(8) 0.0211(7) 0.1747(6) 0.074(2) Uani 1 1 d . U . . .
H11 H 0.265102 0.069572 0.145332 0.089 Uiso 1 1 calc R U . . .
C15 C 0.3907(8) 0.2188(7) -0.0608(5) 0.077(3) Uani 1 1 d . . . . .
H15 H 0.394130 0.235418 -0.114513 0.093 Uiso 1 1 calc R U . . .
C46 C 0.2532(8) 0.6905(7) 0.3607(6) 0.078(2) Uani 1 1 d . U . . .
H46 H 0.184871 0.731175 0.342823 0.093 Uiso 1 1 calc R U . . .
C33 C 0.8234(8) 0.2838(8) 0.3830(5) 0.078(3) Uani 1 1 d . . . . .
H33 H 0.870952 0.310274 0.380527 0.094 Uiso 1 1 calc R U . . .
C57 C 0.2481(8) 0.7197(6) 0.1382(5) 0.073(2) Uani 1 1 d . . . . .
H57 H 0.187396 0.773697 0.121108 0.087 Uiso 1 1 calc R U . . .
C32 C 0.8508(8) 0.2020(8) 0.3588(6) 0.080(3) Uani 1 1 d . . . . .
H32 H 0.916888 0.173434 0.339136 0.096 Uiso 1 1 calc R U . . .
C45 C 0.3244(9) 0.7252(8) 0.3765(6) 0.083(3) Uani 1 1 d . U . . .
H45 H 0.303285 0.789357 0.370310 0.099 Uiso 1 1 calc R U . . .
C01P C 0.3800(11) 0.4759(11) 0.0042(8) 0.047(3) Uani 0.526(14) 1 d D U P A 1
H01E H 0.361613 0.463029 -0.043054 0.056 Uiso 0.526(14) 1 calc R U P A 1
H01F H 0.416965 0.515482 -0.008882 0.056 Uiso 0.526(14) 1 calc R U P A 1
C56 C 0.3452(8) 0.7159(6) 0.1120(5) 0.068(2) Uani 1 1 d . . . . .
H56 H 0.349886 0.766060 0.077333 0.082 Uiso 1 1 calc R U . . .
C26 C 0.7409(8) -0.1092(7) 0.4585(7) 0.084(3) Uani 1 1 d . . . . .
H26 H 0.753465 -0.161027 0.437474 0.100 Uiso 1 1 calc R U . . .
C8 C 0.4893(9) -0.1227(7) 0.2550(6) 0.081(2) Uani 1 1 d . U . . .
H8 H 0.548152 -0.172547 0.281191 0.098 Uiso 1 1 calc R U . . .
C9 C 0.4139(9) -0.1400(8) 0.2270(6) 0.085(2) Uani 1 1 d . U . . .
H9 H 0.418779 -0.200624 0.236443 0.102 Uiso 1 1 calc R U . . .
C44 C 0.4236(9) 0.6649(8) 0.4007(5) 0.081(2) Uani 1 1 d . U . . .
H44 H 0.470968 0.688275 0.409920 0.097 Uiso 1 1 calc R U . . .
C64 C 0.7134(8) 0.5779(7) 0.2613(6) 0.081(2) Uani 1 1 d . U . . .
H64 H 0.713103 0.626242 0.282378 0.098 Uiso 1 1 calc R U . . .
C43 C 0.4554(8) 0.5728(8) 0.4117(5) 0.075(2) Uani 1 1 d . U . . .
H43 H 0.524341 0.532859 0.428527 0.090 Uiso 1 1 calc R U . . .
C16 C 0.3044(8) 0.2704(8) -0.0228(5) 0.079(3) Uani 1 1 d . . . . .
H16 H 0.247995 0.321186 -0.050867 0.095 Uiso 1 1 calc R U . . .
C14 C 0.4710(9) 0.1430(8) -0.0185(5) 0.084(3) Uani 1 1 d . . . . .
H14 H 0.529262 0.107401 -0.043672 0.101 Uiso 1 1 calc R U . . .
C10 C 0.3313(9) -0.0689(7) 0.1851(6) 0.081(2) Uani 1 1 d . U . . .
H10 H 0.280766 -0.080630 0.163296 0.097 Uiso 1 1 calc R U . . .
C62 C 0.8056(8) 0.4468(7) 0.2056(6) 0.080(2) Uani 1 1 d . U . . .
H62 H 0.868466 0.406707 0.187986 0.096 Uiso 1 1 calc R U . . .
C63 C 0.8030(9) 0.5168(8) 0.2378(6) 0.089(2) Uani 1 1 d . U . . .
H63 H 0.865000 0.522648 0.243801 0.107 Uiso 1 1 calc R U . . .
C00N C 0.2694(11) 0.5043(11) 0.0165(9) 0.041(2) Uani 0.474(14) 1 d D U P A 2
H00C H 0.213238 0.565395 -0.003203 0.049 Uiso 0.474(14) 1 calc R U P A 2
H00D H 0.267429 0.460134 -0.012576 0.049 Uiso 0.474(14) 1 calc R U P A 2
C01Q C 0.3766(12) 0.5084(12) 0.0112(9) 0.043(3) Uani 0.474(14) 1 d D U P A 2
H01G H 0.401579 0.511675 -0.041382 0.052 Uiso 0.474(14) 1 calc R U P A 2
H01H H 0.376870 0.559254 0.032364 0.052 Uiso 0.474(14) 1 calc R U P A 2
C01B C 0.4354(13) 0.4143(12) 0.0633(9) 0.044(3) Uani 0.474(14) 1 d D U P A 2
H01I H 0.449883 0.364329 0.035594 0.053 Uiso 0.474(14) 1 calc R U P A 2
H01J H 0.501257 0.408958 0.082935 0.053 Uiso 0.474(14) 1 calc R U P A 2
C01E C 0.2611(12) 0.4752(13) 0.0946(9) 0.045(3) Uani 0.474(14) 1 d D U P A 2
H01K H 0.214507 0.444107 0.103069 0.053 Uiso 0.474(14) 1 calc R U P A 2
H01L H 0.233243 0.528217 0.120035 0.053 Uiso 0.474(14) 1 calc R U P A 2
O1A O 0.3659(12) 0.4108(10) 0.1256(6) 0.041(2) Uani 0.474(14) 1 d D U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Lu1 O1 2.351(12) . ?
Lu1 N1 2.302(9) . ?
Lu1 N3 2.803(11) . ?
Lu1 N4 2.333(8) . ?
Lu1 N2 2.298(10) . ?
Lu1 N5 2.235(10) . ?
Lu1 C21 2.784(10) . ?
Lu1 C19 2.807(10) . ?
Lu1 C18 2.855(12) . ?
Lu1 C20 2.771(10) . ?
Lu1 O1A 2.404(12) . ?
O1 C01A 1.418(12) . ?
O1 C01D 1.471(13) . ?
N1 C4 1.363(10) . ?
N1 C1 1.351(10) . ?
N3 C22 1.460(9) . ?
N3 C21 1.394(10) . ?
N3 C18 1.395(10) . ?
N4 H4 0.8600 . ?
N4 C53 1.303(10) . ?
N2 C36 1.437(10) . ?
N2 C39 1.391(9) . ?
N5 C59 1.392(10) . ?
N5 N6 1.407(9) . ?
C36 C23 1.484(11) . ?
C36 C37 1.354(11) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C21 C23 1.506(11) . ?
C21 C20 1.384(10) . ?
C23 C24 1.520(11) . ?
C23 C30 1.540(11) . ?
C54 C59 1.411(11) . ?
C54 C53 1.422(11) . ?
C54 C55 1.415(11) . ?
C59 C58 1.406(11) . ?
C19 H19 0.9800 . ?
C19 C18 1.361(10) . ?
C19 C20 1.399(11) . ?
C5 C18 1.493(11) . ?
C5 C4 1.535(11) . ?
C5 C6 1.538(12) . ?
C5 C12 1.555(12) . ?
N6 C40 1.286(10) . ?
C4 C3 1.371(11) . ?
C37 H37 0.9300 . ?
C37 C38 1.401(11) . ?
C60 C53 1.463(11) . ?
C60 C61 1.395(12) . ?
C60 C65 1.390(12) . ?
C00M H00A 0.9700 . ?
C00M H00B 0.9700 . ?
C00M C01D 1.357(14) . ?
C00M C01P 1.560(15) . ?
C38 H38 0.9300 . ?
C38 C39 1.366(11) . ?
C6 C7 1.368(12) . ?
C6 C11 1.380(12) . ?
C47 C52 1.3900 . ?
C47 C48 1.3900 . ?
C47 C40 1.463(10) . ?
C52 H52 0.9300 . ?
C52 C51 1.3900 . ?
C51 H51 0.9300 . ?
C51 C50 1.3900 . ?
C50 H50 0.9300 . ?
C50 C49 1.3900 . ?
C49 H49 0.9300 . ?
C49 C48 1.3900 . ?
C48 H48 0.9300 . ?
C24 C25 1.378(12) . ?
C24 C29 1.372(12) . ?
C41 C42 1.383(12) . ?
C41 C40 1.491(12) . ?
C41 C46 1.358(13) . ?
C17 H17 0.9300 . ?
C17 C12 1.356(12) . ?
C17 C16 1.391(12) . ?
C20 H20 0.9800 . ?
C35 H35 0.9300 . ?
C35 C30 1.391(11) . ?
C35 C34 1.382(11) . ?
C30 C31 1.406(12) . ?
C2 H2 0.9300 . ?
C2 C3 1.392(11) . ?
C2 C1 1.367(11) . ?
C42 H42 0.9300 . ?
C42 C43 1.370(12) . ?
C34 H34 0.9300 . ?
C34 C33 1.335(13) . ?
C3 H3 0.9300 . ?
C25 H25 0.9300 . ?
C25 C26 1.401(12) . ?
C12 C13 1.373(11) . ?
C31 H31 0.9300 . ?
C31 C32 1.383(12) . ?
C39 H39 0.9300 . ?
C55 H55 0.9300 . ?
C55 C56 1.347(12) . ?
C1 H1 0.9300 . ?
C61 H61 0.9300 . ?
C61 C62 1.366(12) . ?
C58 H58 0.9300 . ?
C58 C57 1.366(12) . ?
C7 H7 0.9300 . ?
C7 C8 1.407(13) . ?
C01A H01A 0.9700 . ?
C01A H01B 0.9700 . ?
C01A C01P 1.472(14) . ?
C29 H29 0.9300 . ?
C29 C28 1.371(12) . ?
C65 H65 0.9300 . ?
C65 C64 1.408(13) . ?
C01D H01C 0.9700 . ?
C01D H01D 0.9700 . ?
C13 H13 0.9300 . ?
C13 C14 1.359(12) . ?
C28 H28 0.9300 . ?
C28 C27 1.368(14) . ?
C27 H27 0.9300 . ?
C27 C26 1.344(14) . ?
C11 H11 0.9300 . ?
C11 C10 1.375(13) . ?
C15 H15 0.9300 . ?
C15 C16 1.378(13) . ?
C15 C14 1.364(13) . ?
C46 H46 0.9300 . ?
C46 C45 1.404(13) . ?
C33 H33 0.9300 . ?
C33 C32 1.363(13) . ?
C57 H57 0.9300 . ?
C57 C56 1.399(13) . ?
C32 H32 0.9300 . ?
C45 H45 0.9300 . ?
C45 C44 1.347(14) . ?
C01P H01E 0.9700 . ?
C01P H01F 0.9700 . ?
C56 H56 0.9300 . ?
C26 H26 0.9300 . ?
C8 H8 0.9300 . ?
C8 C9 1.347(14) . ?
C9 H9 0.9300 . ?
C9 C10 1.347(14) . ?
C44 H44 0.9300 . ?
C44 C43 1.330(14) . ?
C64 H64 0.9300 . ?
C64 C63 1.338(13) . ?
C43 H43 0.9300 . ?
C16 H16 0.9300 . ?
C14 H14 0.9300 . ?
C10 H10 0.9300 . ?
C62 H62 0.9300 . ?
C62 C63 1.353(13) . ?
C63 H63 0.9300 . ?
C00N H00C 0.9700 . ?
C00N H00D 0.9700 . ?
C00N C01Q 1.536(16) . ?
C00N C01E 1.369(16) . ?
C01Q H01G 0.9700 . ?
C01Q H01H 0.9700 . ?
C01Q C01B 1.503(15) . ?
C01B H01I 0.9700 . ?
C01B H01J 0.9700 . ?
C01B O1A 1.436(13) . ?
C01E H01K 0.9700 . ?
C01E H01L 0.9700 . ?
C01E O1A 1.450(13) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Lu1 N3 111.9(4) . . ?
O1 Lu1 C21 119.0(4) . . ?
O1 Lu1 C19 71.9(4) . . ?
O1 Lu1 C18 83.4(4) . . ?
O1 Lu1 C20 93.1(4) . . ?
N1 Lu1 O1 80.2(4) . . ?
N1 Lu1 N3 70.9(3) . . ?
N1 Lu1 N4 165.2(2) . . ?
N1 Lu1 C21 99.8(4) . . ?
N1 Lu1 C19 85.9(3) . . ?
N1 Lu1 C18 62.3(3) . . ?
N1 Lu1 C20 109.3(4) . . ?
N1 Lu1 O1A 83.7(4) . . ?
N3 Lu1 C19 46.5(2) . . ?
N3 Lu1 C18 28.5(2) . . ?
N4 Lu1 O1 84.9(4) . . ?
N4 Lu1 N3 116.0(3) . . ?
N4 Lu1 C21 88.0(4) . . ?
N4 Lu1 C19 90.1(3) . . ?
N4 Lu1 C18 116.8(3) . . ?
N4 Lu1 C20 72.0(4) . . ?
N4 Lu1 O1A 81.5(4) . . ?
N2 Lu1 O1 177.2(4) . . ?
N2 Lu1 N1 98.7(2) . . ?
N2 Lu1 N3 70.0(2) . . ?
N2 Lu1 N4 96.1(2) . . ?
N2 Lu1 C21 63.7(2) . . ?
N2 Lu1 C19 110.7(3) . . ?
N2 Lu1 C18 98.4(3) . . ?
N2 Lu1 C20 89.7(2) . . ?
N2 Lu1 O1A 169.1(4) . . ?
N5 Lu1 O1 83.9(4) . . ?
N5 Lu1 N1 104.2(3) . . ?
N5 Lu1 N3 161.6(2) . . ?
N5 Lu1 N4 73.3(3) . . ?
N5 Lu1 N2 93.9(2) . . ?
N5 Lu1 C21 149.5(2) . . ?
N5 Lu1 C19 151.9(2) . . ?
N5 Lu1 C18 162.9(2) . . ?
N5 Lu1 C20 145.3(2) . . ?
N5 Lu1 O1A 75.2(4) . . ?
C21 Lu1 N3 28.9(2) . . ?
C21 Lu1 C19 47.6(3) . . ?
C21 Lu1 C18 47.6(3) . . ?
C19 Lu1 C18 27.8(2) . . ?
C20 Lu1 N3 47.0(2) . . ?
C20 Lu1 C21 28.9(2) . . ?
C20 Lu1 C19 29.0(2) . . ?
C20 Lu1 C18 47.1(2) . . ?
O1A Lu1 N3 120.6(4) . . ?
O1A Lu1 C21 126.6(4) . . ?
O1A Lu1 C19 80.0(4) . . ?
O1A Lu1 C18 92.1(4) . . ?
O1A Lu1 C20 99.5(4) . . ?
C01A O1 Lu1 134.4(10) . . ?
C01A O1 C01D 107.8(9) . . ?
C01D O1 Lu1 116.4(8) . . ?
C4 N1 Lu1 131.9(5) . . ?
C1 N1 Lu1 120.4(5) . . ?
C1 N1 C4 106.3(6) . . ?
C22 N3 Lu1 114.5(4) . . ?
C21 N3 Lu1 74.8(4) . . ?
C21 N3 C22 125.2(6) . . ?
C21 N3 C18 109.5(6) . . ?
C18 N3 Lu1 77.8(4) . . ?
C18 N3 C22 125.3(6) . . ?
Lu1 N4 H4 112.7 . . ?
C53 N4 Lu1 134.5(5) . . ?
C53 N4 H4 112.7 . . ?
C36 N2 Lu1 128.9(5) . . ?
C39 N2 Lu1 123.2(5) . . ?
C39 N2 C36 105.7(7) . . ?
C59 N5 Lu1 129.3(5) . . ?
C59 N5 N6 115.4(6) . . ?
N6 N5 Lu1 113.5(4) . . ?
N2 C36 C23 115.7(7) . . ?
C37 C36 N2 107.6(7) . . ?
C37 C36 C23 136.4(8) . . ?
N3 C22 H22A 109.5 . . ?
N3 C22 H22B 109.5 . . ?
N3 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N3 C21 Lu1 76.3(5) . . ?
N3 C21 C23 122.7(6) . . ?
C23 C21 Lu1 110.0(5) . . ?
C20 C21 Lu1 75.1(5) . . ?
C20 C21 N3 106.3(7) . . ?
C20 C21 C23 130.8(7) . . ?
C36 C23 C21 106.8(7) . . ?
C36 C23 C24 108.8(6) . . ?
C36 C23 C30 112.4(7) . . ?
C21 C23 C24 113.3(7) . . ?
C21 C23 C30 108.9(6) . . ?
C24 C23 C30 106.6(7) . . ?
C59 C54 C53 123.3(7) . . ?
C59 C54 C55 117.7(8) . . ?
C55 C54 C53 118.8(8) . . ?
N5 C59 C54 121.4(7) . . ?
N5 C59 C58 120.1(7) . . ?
C58 C59 C54 118.4(8) . . ?
Lu1 C19 H19 124.8 . . ?
C18 C19 Lu1 78.1(5) . . ?
C18 C19 H19 124.8 . . ?
C18 C19 C20 109.0(7) . . ?
C20 C19 Lu1 74.1(5) . . ?
C20 C19 H19 124.8 . . ?
C18 C5 C4 106.0(7) . . ?
C18 C5 C6 113.1(7) . . ?
C18 C5 C12 108.0(6) . . ?
C4 C5 C6 112.5(6) . . ?
C4 C5 C12 112.1(7) . . ?
C6 C5 C12 105.1(6) . . ?
N3 C18 Lu1 73.7(4) . . ?
N3 C18 C5 123.1(6) . . ?
C19 C18 Lu1 74.1(5) . . ?
C19 C18 N3 106.9(7) . . ?
C19 C18 C5 129.7(7) . . ?
C5 C18 Lu1 112.5(5) . . ?
C40 N6 N5 118.5(7) . . ?
N1 C4 C5 119.6(7) . . ?
N1 C4 C3 109.3(7) . . ?
C3 C4 C5 131.1(7) . . ?
C36 C37 H37 125.2 . . ?
C36 C37 C38 109.6(7) . . ?
C38 C37 H37 125.2 . . ?
C61 C60 C53 120.9(8) . . ?
C65 C60 C53 121.1(8) . . ?
C65 C60 C61 118.0(8) . . ?
N4 C53 C54 120.9(7) . . ?
N4 C53 C60 119.3(7) . . ?
C54 C53 C60 119.8(7) . . ?
H00A C00M H00B 108.7 . . ?
C01D C00M H00A 110.6 . . ?
C01D C00M H00B 110.6 . . ?
C01D C00M C01P 105.9(12) . . ?
C01P C00M H00A 110.6 . . ?
C01P C00M H00B 110.6 . . ?
C37 C38 H38 126.5 . . ?
C39 C38 C37 107.0(7) . . ?
C39 C38 H38 126.5 . . ?
C7 C6 C5 122.4(8) . . ?
C7 C6 C11 117.7(9) . . ?
C11 C6 C5 119.5(9) . . ?
C52 C47 C48 120.0 . . ?
C52 C47 C40 119.9(6) . . ?
C48 C47 C40 120.1(5) . . ?
C47 C52 H52 120.0 . . ?
C51 C52 C47 120.0 . . ?
C51 C52 H52 120.0 . . ?
C52 C51 H51 120.0 . . ?
C52 C51 C50 120.0 . . ?
C50 C51 H51 120.0 . . ?
C51 C50 H50 120.0 . . ?
C49 C50 C51 120.0 . . ?
C49 C50 H50 120.0 . . ?
C50 C49 H49 120.0 . . ?
C48 C49 C50 120.0 . . ?
C48 C49 H49 120.0 . . ?
C47 C48 H48 120.0 . . ?
C49 C48 C47 120.0 . . ?
C49 C48 H48 120.0 . . ?
C25 C24 C23 121.6(8) . . ?
C29 C24 C23 120.6(8) . . ?
C29 C24 C25 117.8(8) . . ?
C42 C41 C40 120.4(9) . . ?
C46 C41 C42 120.3(9) . . ?
C46 C41 C40 119.2(9) . . ?
C12 C17 H17 119.4 . . ?
C12 C17 C16 121.3(9) . . ?
C16 C17 H17 119.4 . . ?
Lu1 C20 H20 125.0 . . ?
C21 C20 Lu1 76.1(5) . . ?
C21 C20 C19 108.3(7) . . ?
C21 C20 H20 125.0 . . ?
C19 C20 Lu1 76.9(5) . . ?
C19 C20 H20 125.0 . . ?
C30 C35 H35 120.2 . . ?
C34 C35 H35 120.2 . . ?
C34 C35 C30 119.5(8) . . ?
C35 C30 C23 122.5(7) . . ?
C35 C30 C31 118.3(8) . . ?
C31 C30 C23 119.1(8) . . ?
C3 C2 H2 127.3 . . ?
C1 C2 H2 127.3 . . ?
C1 C2 C3 105.5(8) . . ?
C41 C42 H42 120.4 . . ?
C43 C42 C41 119.2(10) . . ?
C43 C42 H42 120.4 . . ?
C35 C34 H34 119.1 . . ?
C33 C34 C35 121.9(10) . . ?
C33 C34 H34 119.1 . . ?
C4 C3 C2 107.6(8) . . ?
C4 C3 H3 126.2 . . ?
C2 C3 H3 126.2 . . ?
C24 C25 H25 119.9 . . ?
C24 C25 C26 120.3(10) . . ?
C26 C25 H25 119.9 . . ?
C17 C12 C5 121.7(8) . . ?
C17 C12 C13 118.0(8) . . ?
C13 C12 C5 120.2(8) . . ?
C30 C31 H31 120.3 . . ?
C32 C31 C30 119.3(9) . . ?
C32 C31 H31 120.3 . . ?
N6 C40 C47 117.1(7) . . ?
N6 C40 C41 123.4(7) . . ?
C47 C40 C41 119.4(7) . . ?
N2 C39 H39 125.0 . . ?
C38 C39 N2 110.1(8) . . ?
C38 C39 H39 125.0 . . ?
C54 C55 H55 118.2 . . ?
C56 C55 C54 123.5(9) . . ?
C56 C55 H55 118.2 . . ?
N1 C1 C2 111.2(8) . . ?
N1 C1 H1 124.4 . . ?
C2 C1 H1 124.4 . . ?
C60 C61 H61 119.7 . . ?
C62 C61 C60 120.6(9) . . ?
C62 C61 H61 119.7 . . ?
C59 C58 H58 119.5 . . ?
C57 C58 C59 121.1(9) . . ?
C57 C58 H58 119.5 . . ?
C6 C7 H7 120.5 . . ?
C6 C7 C8 119.0(10) . . ?
C8 C7 H7 120.5 . . ?
O1 C01A H01A 110.5 . . ?
O1 C01A H01B 110.5 . . ?
O1 C01A C01P 106.0(10) . . ?
H01A C01A H01B 108.7 . . ?
C01P C01A H01A 110.5 . . ?
C01P C01A H01B 110.5 . . ?
C24 C29 H29 119.1 . . ?
C28 C29 C24 121.8(10) . . ?
C28 C29 H29 119.1 . . ?
C60 C65 H65 120.1 . . ?
C60 C65 C64 119.8(9) . . ?
C64 C65 H65 120.1 . . ?
O1 C01D H01C 111.9 . . ?
O1 C01D H01D 111.9 . . ?
C00M C01D O1 99.3(10) . . ?
C00M C01D H01C 111.9 . . ?
C00M C01D H01D 111.9 . . ?
H01C C01D H01D 109.6 . . ?
C12 C13 H13 119.2 . . ?
C14 C13 C12 121.6(9) . . ?
C14 C13 H13 119.2 . . ?
C29 C28 H28 120.2 . . ?
C27 C28 C29 119.6(11) . . ?
C27 C28 H28 120.2 . . ?
C28 C27 H27 119.8 . . ?
C26 C27 C28 120.3(10) . . ?
C26 C27 H27 119.8 . . ?
C6 C11 H11 118.9 . . ?
C10 C11 C6 122.1(10) . . ?
C10 C11 H11 118.9 . . ?
C16 C15 H15 120.4 . . ?
C14 C15 H15 120.4 . . ?
C14 C15 C16 119.1(9) . . ?
C41 C46 H46 120.6 . . ?
C41 C46 C45 118.9(10) . . ?
C45 C46 H46 120.6 . . ?
C34 C33 H33 120.0 . . ?
C34 C33 C32 119.9(10) . . ?
C32 C33 H33 120.0 . . ?
C58 C57 H57 119.4 . . ?
C58 C57 C56 121.3(9) . . ?
C56 C57 H57 119.4 . . ?
C31 C32 H32 119.5 . . ?
C33 C32 C31 121.0(10) . . ?
C33 C32 H32 119.5 . . ?
C46 C45 H45 120.3 . . ?
C44 C45 C46 119.4(11) . . ?
C44 C45 H45 120.3 . . ?
C00M C01P H01E 111.7 . . ?
C00M C01P H01F 111.7 . . ?
C01A C01P C00M 100.4(10) . . ?
C01A C01P H01E 111.7 . . ?
C01A C01P H01F 111.7 . . ?
H01E C01P H01F 109.5 . . ?
C55 C56 C57 117.9(9) . . ?
C55 C56 H56 121.0 . . ?
C57 C56 H56 121.0 . . ?
C25 C26 H26 119.9 . . ?
C27 C26 C25 120.1(11) . . ?
C27 C26 H26 119.9 . . ?
C7 C8 H8 119.2 . . ?
C9 C8 C7 121.6(11) . . ?
C9 C8 H8 119.2 . . ?
C8 C9 H9 120.2 . . ?
C10 C9 C8 119.6(11) . . ?
C10 C9 H9 120.2 . . ?
C45 C44 H44 119.2 . . ?
C43 C44 C45 121.6(11) . . ?
C43 C44 H44 119.2 . . ?
C65 C64 H64 120.2 . . ?
C63 C64 C65 119.7(10) . . ?
C63 C64 H64 120.2 . . ?
C42 C43 H43 119.7 . . ?
C44 C43 C42 120.6(11) . . ?
C44 C43 H43 119.7 . . ?
C17 C16 H16 120.3 . . ?
C15 C16 C17 119.3(10) . . ?
C15 C16 H16 120.3 . . ?
C13 C14 C15 120.5(10) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
C11 C10 H10 120.1 . . ?
C9 C10 C11 119.7(11) . . ?
C9 C10 H10 120.1 . . ?
C61 C62 H62 119.8 . . ?
C63 C62 C61 120.5(10) . . ?
C63 C62 H62 119.8 . . ?
C64 C63 C62 121.5(10) . . ?
C64 C63 H63 119.3 . . ?
C62 C63 H63 119.3 . . ?
H00C C00N H00D 109.0 . . ?
C01Q C00N H00C 111.0 . . ?
C01Q C00N H00D 111.0 . . ?
C01E C00N H00C 111.0 . . ?
C01E C00N H00D 111.0 . . ?
C01E C00N C01Q 103.7(13) . . ?
C00N C01Q H01G 112.6 . . ?
C00N C01Q H01H 112.6 . . ?
H01G C01Q H01H 110.1 . . ?
C01B C01Q C00N 95.7(11) . . ?
C01B C01Q H01G 112.6 . . ?
C01B C01Q H01H 112.6 . . ?
C01Q C01B H01I 110.9 . . ?
C01Q C01B H01J 110.9 . . ?
H01I C01B H01J 109.0 . . ?
O1A C01B C01Q 104.1(11) . . ?
O1A C01B H01I 110.9 . . ?
O1A C01B H01J 110.9 . . ?
C00N C01E H01K 110.4 . . ?
C00N C01E H01L 110.4 . . ?
C00N C01E O1A 106.8(11) . . ?
H01K C01E H01L 108.6 . . ?
O1A C01E H01K 110.4 . . ?
O1A C01E H01L 110.4 . . ?
C01B O1A Lu1 129.1(10) . . ?
C01B O1A C01E 106.2(10) . . ?
C01E O1A Lu1 124.2(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
Lu1 O1 C01A C01P -144.2(12) . . . . ?
Lu1 O1 C01D C00M 126.5(12) . . . . ?
Lu1 N1 C4 C5 -12.7(10) . . . . ?
Lu1 N1 C4 C3 166.5(5) . . . . ?
Lu1 N1 C1 C2 -169.8(5) . . . . ?
Lu1 N3 C21 C23 105.2(7) . . . . ?
Lu1 N3 C21 C20 -69.7(5) . . . . ?
Lu1 N3 C18 C19 67.2(6) . . . . ?
Lu1 N3 C18 C5 -106.6(7) . . . . ?
Lu1 N4 C53 C54 -4.8(11) . . . . ?
Lu1 N4 C53 C60 173.9(5) . . . . ?
Lu1 N2 C36 C23 19.2(9) . . . . ?
Lu1 N2 C36 C37 -166.0(5) . . . . ?
Lu1 N2 C39 C38 166.1(5) . . . . ?
Lu1 N5 C59 C54 -37.2(10) . . . . ?
Lu1 N5 C59 C58 139.9(6) . . . . ?
Lu1 N5 N6 C40 131.7(7) . . . . ?
Lu1 C21 C23 C36 39.8(7) . . . . ?
Lu1 C21 C23 C24 159.7(5) . . . . ?
Lu1 C21 C23 C30 -81.8(7) . . . . ?
Lu1 C21 C20 C19 -70.8(6) . . . . ?
Lu1 C19 C18 N3 -66.9(5) . . . . ?
Lu1 C19 C18 C5 106.4(8) . . . . ?
Lu1 C19 C20 C21 70.3(6) . . . . ?
O1 C01A C01P C00M 5.4(18) . . . . ?
N1 C4 C3 C2 1.2(9) . . . . ?
N3 C21 C23 C36 -46.4(9) . . . . ?
N3 C21 C23 C24 73.5(9) . . . . ?
N3 C21 C23 C30 -168.0(7) . . . . ?
N3 C21 C20 Lu1 70.5(6) . . . . ?
N3 C21 C20 C19 -0.3(8) . . . . ?
N2 C36 C23 C21 -39.8(9) . . . . ?
N2 C36 C23 C24 -162.5(6) . . . . ?
N2 C36 C23 C30 79.7(8) . . . . ?
N2 C36 C37 C38 3.0(9) . . . . ?
N5 C59 C58 C57 -175.8(8) . . . . ?
N5 N6 C40 C47 177.8(6) . . . . ?
N5 N6 C40 C41 -1.2(12) . . . . ?
C36 N2 C39 C38 1.8(8) . . . . ?
C36 C23 C24 C25 118.0(8) . . . . ?
C36 C23 C24 C29 -64.6(9) . . . . ?
C36 C23 C30 C35 -7.0(10) . . . . ?
C36 C23 C30 C31 171.9(7) . . . . ?
C36 C37 C38 C39 -1.9(9) . . . . ?
C22 N3 C21 Lu1 -109.6(6) . . . . ?
C22 N3 C21 C23 -4.4(11) . . . . ?
C22 N3 C21 C20 -179.2(6) . . . . ?
C22 N3 C18 Lu1 111.6(7) . . . . ?
C22 N3 C18 C19 178.8(6) . . . . ?
C22 N3 C18 C5 4.9(11) . . . . ?
C21 N3 C18 Lu1 -68.8(5) . . . . ?
C21 N3 C18 C19 -1.6(8) . . . . ?
C21 N3 C18 C5 -175.5(7) . . . . ?
C21 C23 C24 C25 -0.7(10) . . . . ?
C21 C23 C24 C29 176.7(7) . . . . ?
C21 C23 C30 C35 111.2(8) . . . . ?
C21 C23 C30 C31 -69.9(9) . . . . ?
C23 C36 C37 C38 176.1(8) . . . . ?
C23 C21 C20 Lu1 -103.7(9) . . . . ?
C23 C21 C20 C19 -174.5(8) . . . . ?
C23 C24 C25 C26 178.0(8) . . . . ?
C23 C24 C29 C28 -179.9(8) . . . . ?
C23 C30 C31 C32 -178.1(8) . . . . ?
C54 C59 C58 C57 1.3(12) . . . . ?
C54 C55 C56 C57 1.6(13) . . . . ?
C59 N5 N6 C40 -62.4(10) . . . . ?
C59 C54 C53 N4 29.0(12) . . . . ?
C59 C54 C53 C60 -149.8(7) . . . . ?
C59 C54 C55 C56 -1.0(12) . . . . ?
C59 C58 C57 C56 -0.7(14) . . . . ?
C5 C4 C3 C2 -179.7(8) . . . . ?
C5 C6 C7 C8 -176.9(7) . . . . ?
C5 C6 C11 C10 177.6(8) . . . . ?
C5 C12 C13 C14 -178.8(8) . . . . ?
C18 N3 C21 Lu1 70.8(5) . . . . ?
C18 N3 C21 C23 176.0(7) . . . . ?
C18 N3 C21 C20 1.2(8) . . . . ?
C18 C19 C20 Lu1 -71.0(6) . . . . ?
C18 C19 C20 C21 -0.7(9) . . . . ?
C18 C5 C4 N1 28.2(9) . . . . ?
C18 C5 C4 C3 -150.8(8) . . . . ?
C18 C5 C6 C7 -3.0(11) . . . . ?
C18 C5 C6 C11 -176.4(7) . . . . ?
C18 C5 C12 C17 -117.5(9) . . . . ?
C18 C5 C12 C13 65.5(10) . . . . ?
N6 N5 C59 C54 159.5(7) . . . . ?
N6 N5 C59 C58 -23.4(10) . . . . ?
C4 N1 C1 C2 -1.6(9) . . . . ?
C4 C5 C18 Lu1 -28.3(7) . . . . ?
C4 C5 C18 N3 56.4(9) . . . . ?
C4 C5 C18 C19 -115.9(9) . . . . ?
C4 C5 C6 C7 -123.1(9) . . . . ?
C4 C5 C6 C11 63.5(10) . . . . ?
C4 C5 C12 C17 -1.0(10) . . . . ?
C4 C5 C12 C13 -178.0(7) . . . . ?
C37 C36 C23 C21 147.5(9) . . . . ?
C37 C36 C23 C24 24.8(12) . . . . ?
C37 C36 C23 C30 -93.1(11) . . . . ?
C37 C38 C39 N2 0.0(9) . . . . ?
C60 C61 C62 C63 2.1(14) . . . . ?
C60 C65 C64 C63 0.1(15) . . . . ?
C53 C54 C59 N5 -8.8(12) . . . . ?
C53 C54 C59 C58 174.0(7) . . . . ?
C53 C54 C55 C56 -175.8(8) . . . . ?
C53 C60 C61 C62 -177.1(8) . . . . ?
C53 C60 C65 C64 176.0(8) . . . . ?
C6 C5 C18 Lu1 -152.0(5) . . . . ?
C6 C5 C18 N3 -67.4(9) . . . . ?
C6 C5 C18 C19 120.3(9) . . . . ?
C6 C5 C4 N1 152.3(7) . . . . ?
C6 C5 C4 C3 -26.7(12) . . . . ?
C6 C5 C12 C17 121.5(9) . . . . ?
C6 C5 C12 C13 -55.4(10) . . . . ?
C6 C7 C8 C9 -0.4(14) . . . . ?
C6 C11 C10 C9 -0.6(15) . . . . ?
C47 C52 C51 C50 0.0 . . . . ?
C52 C47 C48 C49 0.0 . . . . ?
C52 C47 C40 N6 -23.9(10) . . . . ?
C52 C47 C40 C41 155.1(6) . . . . ?
C52 C51 C50 C49 0.0 . . . . ?
C51 C50 C49 C48 0.0 . . . . ?
C50 C49 C48 C47 0.0 . . . . ?
C48 C47 C52 C51 0.0 . . . . ?
C48 C47 C40 N6 156.4(6) . . . . ?
C48 C47 C40 C41 -24.6(10) . . . . ?
C24 C23 C30 C35 -126.2(8) . . . . ?
C24 C23 C30 C31 52.7(9) . . . . ?
C24 C25 C26 C27 1.0(14) . . . . ?
C24 C29 C28 C27 2.6(14) . . . . ?
C41 C42 C43 C44 1.2(14) . . . . ?
C41 C46 C45 C44 1.5(14) . . . . ?
C17 C12 C13 C14 4.1(13) . . . . ?
C20 C21 C23 C36 127.1(9) . . . . ?
C20 C21 C23 C24 -113.1(9) . . . . ?
C20 C21 C23 C30 5.4(11) . . . . ?
C20 C19 C18 Lu1 68.3(6) . . . . ?
C20 C19 C18 N3 1.4(9) . . . . ?
C20 C19 C18 C5 174.7(7) . . . . ?
C35 C30 C31 C32 0.8(13) . . . . ?
C35 C34 C33 C32 -1.5(15) . . . . ?
C30 C23 C24 C25 -120.5(8) . . . . ?
C30 C23 C24 C29 56.9(9) . . . . ?
C30 C35 C34 C33 3.5(14) . . . . ?
C30 C31 C32 C33 1.2(15) . . . . ?
C42 C41 C40 N6 -58.7(12) . . . . ?
C42 C41 C40 C47 122.4(9) . . . . ?
C42 C41 C46 C45 -0.1(13) . . . . ?
C34 C35 C30 C23 175.8(7) . . . . ?
C34 C35 C30 C31 -3.1(12) . . . . ?
C34 C33 C32 C31 -0.9(16) . . . . ?
C3 C2 C1 N1 2.3(9) . . . . ?
C25 C24 C29 C28 -2.4(12) . . . . ?
C12 C5 C18 Lu1 92.1(6) . . . . ?
C12 C5 C18 N3 176.7(7) . . . . ?
C12 C5 C18 C19 4.4(11) . . . . ?
C12 C5 C4 N1 -89.4(8) . . . . ?
C12 C5 C4 C3 91.6(10) . . . . ?
C12 C5 C6 C7 114.6(9) . . . . ?
C12 C5 C6 C11 -58.9(10) . . . . ?
C12 C17 C16 C15 -0.1(14) . . . . ?
C12 C13 C14 C15 -2.4(15) . . . . ?
C40 C47 C52 C51 -179.7(7) . . . . ?
C40 C47 C48 C49 179.7(7) . . . . ?
C40 C41 C42 C43 177.9(8) . . . . ?
C40 C41 C46 C45 -179.2(8) . . . . ?
C39 N2 C36 C23 -177.7(6) . . . . ?
C39 N2 C36 C37 -2.9(8) . . . . ?
C55 C54 C59 N5 176.6(7) . . . . ?
C55 C54 C59 C58 -0.5(11) . . . . ?
C55 C54 C53 N4 -156.5(7) . . . . ?
C55 C54 C53 C60 24.7(11) . . . . ?
C1 N1 C4 C5 -179.0(6) . . . . ?
C1 N1 C4 C3 0.2(9) . . . . ?
C1 C2 C3 C4 -2.1(9) . . . . ?
C61 C60 C53 N4 44.6(11) . . . . ?
C61 C60 C53 C54 -136.6(8) . . . . ?
C61 C60 C65 C64 -0.3(13) . . . . ?
C61 C62 C63 C64 -2.3(17) . . . . ?
C58 C57 C56 C55 -0.7(14) . . . . ?
C7 C6 C11 C10 3.8(14) . . . . ?
C7 C8 C9 C10 3.8(16) . . . . ?
C01A O1 C01D C00M -41.8(16) . . . . ?
C29 C24 C25 C26 0.6(12) . . . . ?
C29 C28 C27 C26 -0.9(15) . . . . ?
C65 C60 C53 N4 -131.6(9) . . . . ?
C65 C60 C53 C54 47.2(11) . . . . ?
C65 C60 C61 C62 -0.8(13) . . . . ?
C65 C64 C63 C62 1.2(17) . . . . ?
C01D O1 C01A C01P 21.1(18) . . . . ?
C01D C00M C01P C01A -32.7(18) . . . . ?
C28 C27 C26 C25 -0.8(15) . . . . ?
C11 C6 C7 C8 -3.3(13) . . . . ?
C46 C41 C42 C43 -1.1(13) . . . . ?
C46 C41 C40 N6 120.4(10) . . . . ?
C46 C41 C40 C47 -58.5(11) . . . . ?
C46 C45 C44 C43 -1.5(15) . . . . ?
C45 C44 C43 C42 0.2(15) . . . . ?
C01P C00M C01D O1 44.3(16) . . . . ?
C8 C9 C10 C11 -3.3(16) . . . . ?
C16 C17 C12 C5 -179.8(7) . . . . ?
C16 C17 C12 C13 -2.8(13) . . . . ?
C16 C15 C14 C13 -0.6(16) . . . . ?
C14 C15 C16 C17 1.9(15) . . . . ?
C00N C01Q C01B O1A -41.8(18) . . . . ?
C00N C01E O1A Lu1 179.7(14) . . . . ?
C00N C01E O1A C01B 7(2) . . . . ?
C01Q C00N C01E O1A -35(2) . . . . ?
C01Q C01B O1A Lu1 -148.0(12) . . . . ?
C01Q C01B O1A C01E 24.0(19) . . . . ?
C01E C00N C01Q C01B 47.0(19) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 -0.657 -0.364 1149.2 265.7 ?
2 0.301 0.459 0.559 10.8 0.0 ?
3 0.699 0.541 0.441 10.8 0.0 ?

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

data_2b'
_database_code_depnum_ccdc_archive 'CCDC 2192985'
loop_
_audit_author_name
_audit_author_address
'Dianjun Guo'
;Anhui Normal University
China
;
_audit_update_record             
;
2022-08-13 deposited with the CCDC.	2023-07-19 downloaded from the CCDC.
;
_audit_creation_date             2022-04-07
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C65 H51 Lu N6'
_chemical_formula_sum            'C65 H51 Lu N6'
_chemical_formula_weight         1091.08
_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'
Lu Lu -0.4720 5.8584 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   13.6742(10)
_cell_length_b                   25.8835(18)
_cell_length_c                   20.5125(14)
_cell_angle_alpha                90
_cell_angle_beta                 106.9660(10)
_cell_angle_gamma                90
_cell_volume                     6944.1(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9930
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      21.898
_cell_measurement_theta_min      2.214
_shelx_estimated_absorpt_T_max   0.759
_shelx_estimated_absorpt_T_min   0.740
_exptl_absorpt_coefficient_mu    1.457
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4630
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1051 before and 0.0675 after correction. The Ratio of minimum to maximum transmission is 0.6210. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light black'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.044
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2216
_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  0.0996
_diffrn_reflns_av_unetI/netI     0.0881
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            80822
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.488
_diffrn_reflns_theta_min         1.302
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9827
_reflns_number_total             15837
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.875
_refine_diff_density_min         -0.907
_refine_diff_density_rms         0.102
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.952
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     650
_refine_ls_number_reflns         15837
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0866
_refine_ls_R_factor_gt           0.0489
_refine_ls_restrained_S_all      0.952
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0646P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1148
_refine_ls_wR_factor_ref         0.1283
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C19(H19), C20(H20)
2.b Aromatic/amide H refined with riding coordinates:
 C53(H53), C37(H37), C39(H39), C13(H13), C17(H17), C3(H3), C65(H65), C38(H38),
 C55(H55), C58(H58), C51(H51), C42(H42), C2(H2), C46(H46), C52(H52), C14(H14),
 C48(H48), C35(H35), C29(H29), C25(H25), C61(H61), C43(H43), C11(H11), C1(H1),
 C15(H15), C44(H44), C56(H56), C7(H7), C16(H16), C45(H45), C10(H10), C62(H62),
 C9(H9), C27(H27), C57(H57), C34(H34), C63(H63), C49(H49), C64(H64), C26(H26),
 C31(H31), C28(H28), C50(H50), C8(H8), C32(H32), C33(H33)
2.c Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Lu1 Lu 0.29076(2) 0.69817(2) 0.48953(2) 0.03765(8) Uani 1 1 d . . . . .
N5 N 0.2842(3) 0.62791(14) 0.55409(19) 0.0421(9) Uani 1 1 d . . . . .
N6 N 0.1914(3) 0.60319(15) 0.5522(2) 0.0450(10) Uani 1 1 d . . . . .
N3 N 0.2568(3) 0.75765(15) 0.37774(19) 0.0419(9) Uani 1 1 d . . . . .
N4 N 0.4368(3) 0.70519(15) 0.58253(19) 0.0427(9) Uani 1 1 d . . . . .
N2 N 0.2941(3) 0.64318(15) 0.4059(2) 0.0452(10) Uani 1 1 d . . . . .
N1 N 0.1291(3) 0.72813(16) 0.46582(19) 0.0447(10) Uani 1 1 d . . . . .
C23 C 0.1576(4) 0.81902(19) 0.4339(2) 0.0442(11) Uani 1 1 d . . . . .
C40 C 0.1430(4) 0.62046(18) 0.5920(2) 0.0436(11) Uani 1 1 d . . . . .
C21 C 0.2558(4) 0.79433(17) 0.4277(2) 0.0401(11) Uani 1 1 d . . . . .
C12 C 0.5039(3) 0.68754(19) 0.3830(2) 0.0431(12) Uani 1 1 d . . . . .
C18 C 0.3583(3) 0.73976(18) 0.3885(2) 0.0425(11) Uani 1 1 d . . . . .
C5 C 0.3893(3) 0.69830(18) 0.3462(2) 0.0432(11) Uani 1 1 d . . . . .
C19 C 0.4166(3) 0.76490(18) 0.4460(2) 0.0432(11) Uani 1 1 d . . . . .
H19 H 0.491505 0.764739 0.462279 0.052 Uiso 1 1 calc R U . . .
C20 C 0.3529(3) 0.79864(18) 0.4692(2) 0.0423(11) Uani 1 1 d . . . . .
H20 H 0.376674 0.824731 0.504950 0.051 Uiso 1 1 calc R U . . .
C59 C 0.3635(3) 0.59404(19) 0.5656(2) 0.0435(11) Uani 1 1 d . . . . .
C22 C 0.1686(3) 0.7398(2) 0.3209(2) 0.0473(12) Uani 1 1 d . . . . .
H22A H 0.186692 0.708499 0.302003 0.071 Uiso 1 1 calc R U . . .
H22B H 0.150918 0.765876 0.286175 0.071 Uiso 1 1 calc R U . . .
H22C H 0.111140 0.733329 0.337690 0.071 Uiso 1 1 calc R U . . .
C24 C 0.1114(4) 0.85613(19) 0.3744(3) 0.0488(12) Uani 1 1 d . . . . .
C53 C 0.4955(3) 0.6642(2) 0.5964(2) 0.0486(13) Uani 1 1 d . . . . .
H53 H 0.564119 0.670045 0.619048 0.058 Uiso 1 1 calc R U . . .
C54 C 0.4666(4) 0.61202(19) 0.5810(2) 0.0467(12) Uani 1 1 d . . . . .
C30 C 0.1855(4) 0.8517(2) 0.4996(3) 0.0500(13) Uani 1 1 d . . . . .
C37 C -0.0171(4) 0.7719(2) 0.4169(3) 0.0595(15) Uani 1 1 d . . . . .
H37 H -0.062855 0.797960 0.397066 0.071 Uiso 1 1 calc R U . . .
C39 C 0.0479(4) 0.6954(2) 0.4599(3) 0.0537(13) Uani 1 1 d . . . . .
H39 H 0.053473 0.661013 0.473596 0.064 Uiso 1 1 calc R U . . .
C13 C 0.5348(4) 0.6460(2) 0.4250(2) 0.0532(13) Uani 1 1 d . . . . .
H13 H 0.487235 0.621383 0.428820 0.064 Uiso 1 1 calc R U . . .
C47 C 0.1827(4) 0.6606(2) 0.6464(3) 0.0525(13) Uani 1 1 d . . . . .
C41 C 0.0401(4) 0.59835(19) 0.5859(3) 0.0486(12) Uani 1 1 d . . . . .
C36 C 0.0863(3) 0.77536(19) 0.4377(2) 0.0418(11) Uani 1 1 d . . . . .
C17 C 0.5779(4) 0.7223(2) 0.3757(3) 0.0575(14) Uani 1 1 d . . . . .
H17 H 0.558466 0.749525 0.345136 0.069 Uiso 1 1 calc R U . . .
C3 C 0.2946(4) 0.60986(19) 0.3045(3) 0.0519(13) Uani 1 1 d . . . . .
H3 H 0.307193 0.605509 0.262645 0.062 Uiso 1 1 calc R U . . .
C4 C 0.3249(3) 0.65068(19) 0.3480(2) 0.0457(12) Uani 1 1 d . . . . .
C60 C 0.4800(4) 0.7517(2) 0.6141(2) 0.0468(12) Uani 1 1 d . . . . .
C6 C 0.3800(4) 0.7161(2) 0.2738(2) 0.0476(12) Uani 1 1 d . . . . .
C65 C 0.5747(4) 0.7692(2) 0.6149(3) 0.0572(14) Uani 1 1 d . . . . .
H65 H 0.614246 0.749857 0.593821 0.069 Uiso 1 1 calc R U . . .
C38 C -0.0422(4) 0.7205(3) 0.4312(3) 0.0685(17) Uani 1 1 d . . . . .
H38 H -0.107507 0.706766 0.422675 0.082 Uiso 1 1 calc R U . . .
C55 C 0.5475(4) 0.5751(2) 0.5925(3) 0.0596(15) Uani 1 1 d . . . . .
H55 H 0.614556 0.586706 0.602446 0.071 Uiso 1 1 calc R U . . .
C58 C 0.3503(4) 0.5397(2) 0.5666(3) 0.0560(13) Uani 1 1 d . . . . .
H58 H 0.284843 0.526553 0.560194 0.067 Uiso 1 1 calc R U . . .
C51 C 0.1643(5) 0.7387(2) 0.7033(3) 0.0767(18) Uani 1 1 d . . . . .
H51 H 0.125508 0.767443 0.707269 0.092 Uiso 1 1 calc R U . . .
C42 C -0.0102(4) 0.5716(2) 0.5254(3) 0.0630(15) Uani 1 1 d . . . . .
H42 H 0.018860 0.569396 0.489719 0.076 Uiso 1 1 calc R U . . .
C2 C 0.2411(4) 0.5759(2) 0.3347(3) 0.0579(14) Uani 1 1 d . . . . .
H2 H 0.210881 0.544850 0.316527 0.069 Uiso 1 1 calc R U . . .
C46 C -0.0056(4) 0.6002(2) 0.6378(3) 0.0691(16) Uani 1 1 d . . . . .
H46 H 0.026481 0.618167 0.677615 0.083 Uiso 1 1 calc R U . . .
C52 C 0.1269(4) 0.7035(2) 0.6526(3) 0.0645(16) Uani 1 1 d . . . . .
H52 H 0.062680 0.708647 0.621806 0.077 Uiso 1 1 calc R U . . .
C14 C 0.6375(4) 0.6401(2) 0.4621(3) 0.0631(15) Uani 1 1 d . . . . .
H14 H 0.657538 0.611702 0.490678 0.076 Uiso 1 1 calc R U . . .
C48 C 0.2799(4) 0.6541(2) 0.6931(3) 0.0609(15) Uani 1 1 d . . . . .
H48 H 0.319582 0.625710 0.689308 0.073 Uiso 1 1 calc R U . . .
C35 C 0.1612(4) 0.8360(2) 0.5575(3) 0.0630(15) Uani 1 1 d . . . . .
H35 H 0.129607 0.804262 0.557767 0.076 Uiso 1 1 calc R U . . .
C29 C 0.0246(4) 0.8848(2) 0.3737(3) 0.0704(17) Uani 1 1 d . . . . .
H29 H -0.005418 0.880470 0.408632 0.084 Uiso 1 1 calc R U . . .
C25 C 0.1545(4) 0.8654(2) 0.3226(3) 0.0598(14) Uani 1 1 d . . . . .
H25 H 0.213612 0.847673 0.322692 0.072 Uiso 1 1 calc R U . . .
C61 C 0.4207(4) 0.7815(2) 0.6446(3) 0.0637(15) Uani 1 1 d . . . . .
H61 H 0.355660 0.770260 0.643410 0.076 Uiso 1 1 calc R U . . .
C43 C -0.1057(5) 0.5483(2) 0.5201(4) 0.083(2) Uani 1 1 d . . . . .
H43 H -0.140406 0.531278 0.480139 0.100 Uiso 1 1 calc R U . . .
C11 C 0.4103(4) 0.6837(3) 0.2294(3) 0.0707(17) Uani 1 1 d . . . . .
H11 H 0.434551 0.650710 0.243471 0.085 Uiso 1 1 calc R U . . .
C1 C 0.2415(4) 0.59681(19) 0.3956(3) 0.0500(12) Uani 1 1 d . . . . .
H1 H 0.210812 0.582032 0.426055 0.060 Uiso 1 1 calc R U . . .
C15 C 0.7093(4) 0.6758(3) 0.4568(3) 0.0719(17) Uani 1 1 d . . . . .
H15 H 0.777315 0.672258 0.482430 0.086 Uiso 1 1 calc R U . . .
C44 C -0.1480(5) 0.5502(2) 0.5732(4) 0.082(2) Uani 1 1 d . . . . .
H44 H -0.210262 0.534132 0.569148 0.099 Uiso 1 1 calc R U . . .
C56 C 0.5292(5) 0.5235(2) 0.5892(3) 0.0701(17) Uani 1 1 d . . . . .
H56 H 0.582754 0.500097 0.595448 0.084 Uiso 1 1 calc R U . . .
C7 C 0.3476(4) 0.7656(3) 0.2492(3) 0.0664(16) Uani 1 1 d . . . . .
H7 H 0.329435 0.789174 0.277805 0.080 Uiso 1 1 calc R U . . .
C16 C 0.6789(4) 0.7171(2) 0.4127(3) 0.0634(15) Uani 1 1 d . . . . .
H16 H 0.726706 0.741319 0.408158 0.076 Uiso 1 1 calc R U . . .
C45 C -0.0987(5) 0.5758(2) 0.6318(4) 0.0761(18) Uani 1 1 d . . . . .
H45 H -0.127295 0.576984 0.667722 0.091 Uiso 1 1 calc R U . . .
C10 C 0.4043(5) 0.7003(3) 0.1637(3) 0.087(2) Uani 1 1 d . . . . .
H10 H 0.424522 0.677967 0.134620 0.105 Uiso 1 1 calc R U . . .
C62 C 0.4574(5) 0.8281(2) 0.6770(3) 0.0758(18) Uani 1 1 d . . . . .
H62 H 0.417691 0.847895 0.697300 0.091 Uiso 1 1 calc R U . . .
C9 C 0.3700(5) 0.7478(4) 0.1411(4) 0.093(2) Uani 1 1 d . . . . .
H9 H 0.365951 0.757924 0.096839 0.112 Uiso 1 1 calc R U . . .
C27 C 0.0284(6) 0.9273(3) 0.2708(4) 0.090(2) Uani 1 1 d . . . . .
H27 H 0.000775 0.951098 0.236415 0.108 Uiso 1 1 calc R U . . .
C57 C 0.4293(5) 0.5062(2) 0.5765(3) 0.0685(16) Uani 1 1 d . . . . .
H57 H 0.416442 0.470895 0.574694 0.082 Uiso 1 1 calc R U . . .
C34 C 0.1835(5) 0.8672(3) 0.6157(3) 0.0812(19) Uani 1 1 d . . . . .
H34 H 0.164641 0.856677 0.653674 0.097 Uiso 1 1 calc R U . . .
C63 C 0.5548(6) 0.8439(2) 0.6780(3) 0.086(2) Uani 1 1 d . . . . .
H63 H 0.581257 0.874371 0.700280 0.103 Uiso 1 1 calc R U . . .
C49 C 0.3172(5) 0.6899(3) 0.7447(3) 0.0787(19) Uani 1 1 d . . . . .
H49 H 0.380935 0.684870 0.776144 0.094 Uiso 1 1 calc R U . . .
C64 C 0.6127(5) 0.8154(3) 0.6465(3) 0.0768(19) Uani 1 1 d . . . . .
H64 H 0.677025 0.827004 0.646485 0.092 Uiso 1 1 calc R U . . .
C26 C 0.1132(5) 0.9003(3) 0.2703(3) 0.0778(18) Uani 1 1 d . . . . .
H26 H 0.143288 0.905079 0.235498 0.093 Uiso 1 1 calc R U . . .
C31 C 0.2345(5) 0.8993(2) 0.5023(3) 0.0711(17) Uani 1 1 d . . . . .
H31 H 0.251951 0.910932 0.464224 0.085 Uiso 1 1 calc R U . . .
C28 C -0.0175(5) 0.9197(3) 0.3218(4) 0.089(2) Uani 1 1 d . . . . .
H28 H -0.076381 0.937953 0.321264 0.107 Uiso 1 1 calc R U . . .
C50 C 0.2619(6) 0.7313(3) 0.7494(3) 0.084(2) Uani 1 1 d . . . . .
H50 H 0.288083 0.755521 0.783550 0.100 Uiso 1 1 calc R U . . .
C8 C 0.3419(5) 0.7802(3) 0.1833(4) 0.081(2) Uani 1 1 d . . . . .
H8 H 0.318127 0.812990 0.168132 0.098 Uiso 1 1 calc R U . . .
C32 C 0.2580(6) 0.9300(3) 0.5613(4) 0.093(2) Uani 1 1 d . . . . .
H32 H 0.290470 0.961651 0.562410 0.111 Uiso 1 1 calc R U . . .
C33 C 0.2327(5) 0.9129(3) 0.6166(4) 0.086(2) Uani 1 1 d . . . . .
H33 H 0.249404 0.932787 0.656030 0.104 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Lu1 N5 2.267(4) . ?
Lu1 N3 2.687(4) . ?
Lu1 N4 2.332(4) . ?
Lu1 N2 2.239(4) . ?
Lu1 N1 2.257(4) . ?
Lu1 C21 2.771(4) . ?
Lu1 C18 2.724(4) . ?
Lu1 C19 2.764(4) . ?
Lu1 C20 2.805(4) . ?
N5 N6 1.411(5) . ?
N5 C59 1.360(6) . ?
N6 C40 1.274(6) . ?
N3 C21 1.400(6) . ?
N3 C18 1.418(5) . ?
N3 C22 1.486(5) . ?
N4 C53 1.310(6) . ?
N4 C60 1.413(6) . ?
N2 C4 1.385(6) . ?
N2 C1 1.383(6) . ?
N1 C39 1.374(6) . ?
N1 C36 1.405(6) . ?
C23 C21 1.525(6) . ?
C23 C24 1.537(6) . ?
C23 C30 1.541(7) . ?
C23 C36 1.509(7) . ?
C40 C47 1.504(7) . ?
C40 C41 1.490(6) . ?
C21 C20 1.357(6) . ?
C12 C5 1.553(6) . ?
C12 C13 1.366(7) . ?
C12 C17 1.394(7) . ?
C18 C5 1.517(7) . ?
C18 C19 1.379(6) . ?
C5 C4 1.522(6) . ?
C5 C6 1.525(7) . ?
C19 H19 0.9800 . ?
C19 C20 1.410(6) . ?
C20 H20 0.9800 . ?
C59 C54 1.429(6) . ?
C59 C58 1.420(7) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C24 C29 1.397(7) . ?
C24 C25 1.378(7) . ?
C53 H53 0.9300 . ?
C53 C54 1.417(7) . ?
C54 C55 1.429(7) . ?
C30 C35 1.385(7) . ?
C30 C31 1.395(8) . ?
C37 H37 0.9300 . ?
C37 C36 1.356(6) . ?
C37 C38 1.424(8) . ?
C39 H39 0.9300 . ?
C39 C38 1.365(7) . ?
C13 H13 0.9300 . ?
C13 C14 1.396(6) . ?
C47 C52 1.374(7) . ?
C47 C48 1.404(7) . ?
C41 C42 1.412(7) . ?
C41 C46 1.385(7) . ?
C17 H17 0.9300 . ?
C17 C16 1.375(7) . ?
C3 H3 0.9300 . ?
C3 C4 1.367(6) . ?
C3 C2 1.399(7) . ?
C60 C65 1.368(7) . ?
C60 C61 1.393(7) . ?
C6 C11 1.388(8) . ?
C6 C7 1.399(7) . ?
C65 H65 0.9300 . ?
C65 C64 1.387(8) . ?
C38 H38 0.9300 . ?
C55 H55 0.9300 . ?
C55 C56 1.356(8) . ?
C58 H58 0.9300 . ?
C58 C57 1.353(7) . ?
C51 H51 0.9300 . ?
C51 C52 1.365(8) . ?
C51 C50 1.406(9) . ?
C42 H42 0.9300 . ?
C42 C43 1.414(7) . ?
C2 H2 0.9300 . ?
C2 C1 1.361(7) . ?
C46 H46 0.9300 . ?
C46 C45 1.393(7) . ?
C52 H52 0.9300 . ?
C14 H14 0.9300 . ?
C14 C15 1.377(8) . ?
C48 H48 0.9300 . ?
C48 C49 1.387(8) . ?
C35 H35 0.9300 . ?
C35 C34 1.398(8) . ?
C29 H29 0.9300 . ?
C29 C28 1.388(8) . ?
C25 H25 0.9300 . ?
C25 C26 1.390(7) . ?
C61 H61 0.9300 . ?
C61 C62 1.396(8) . ?
C43 H43 0.9300 . ?
C43 C44 1.374(9) . ?
C11 H11 0.9300 . ?
C11 C10 1.393(9) . ?
C1 H1 0.9300 . ?
C15 H15 0.9300 . ?
C15 C16 1.382(8) . ?
C44 H44 0.9300 . ?
C44 C45 1.366(9) . ?
C56 H56 0.9300 . ?
C56 C57 1.387(8) . ?
C7 H7 0.9300 . ?
C7 C8 1.383(8) . ?
C16 H16 0.9300 . ?
C45 H45 0.9300 . ?
C10 H10 0.9300 . ?
C10 C9 1.349(9) . ?
C62 H62 0.9300 . ?
C62 C63 1.388(9) . ?
C9 H9 0.9300 . ?
C9 C8 1.340(10) . ?
C27 H27 0.9300 . ?
C27 C26 1.356(9) . ?
C27 C28 1.382(9) . ?
C57 H57 0.9300 . ?
C34 H34 0.9300 . ?
C34 C33 1.357(9) . ?
C63 H63 0.9300 . ?
C63 C64 1.373(9) . ?
C49 H49 0.9300 . ?
C49 C50 1.332(9) . ?
C64 H64 0.9300 . ?
C26 H26 0.9300 . ?
C31 H31 0.9300 . ?
C31 C32 1.405(8) . ?
C28 H28 0.9300 . ?
C50 H50 0.9300 . ?
C8 H8 0.9300 . ?
C32 H32 0.9300 . ?
C32 C33 1.352(9) . ?
C33 H33 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N5 Lu1 N3 158.69(12) . . ?
N5 Lu1 N4 75.81(13) . . ?
N5 Lu1 C21 163.16(14) . . ?
N5 Lu1 C18 147.28(14) . . ?
N5 Lu1 C19 145.53(13) . . ?
N5 Lu1 C20 153.65(13) . . ?
N3 Lu1 C21 29.67(12) . . ?
N3 Lu1 C18 30.38(12) . . ?
N3 Lu1 C19 48.36(12) . . ?
N3 Lu1 C20 47.65(12) . . ?
N4 Lu1 N3 123.17(12) . . ?
N4 Lu1 C21 107.26(13) . . ?
N4 Lu1 C18 101.07(13) . . ?
N4 Lu1 C19 75.52(13) . . ?
N4 Lu1 C20 79.93(13) . . ?
N2 Lu1 N5 87.16(14) . . ?
N2 Lu1 N3 75.40(13) . . ?
N2 Lu1 N4 118.17(14) . . ?
N2 Lu1 N1 106.91(14) . . ?
N2 Lu1 C21 105.06(13) . . ?
N2 Lu1 C18 65.27(14) . . ?
N2 Lu1 C19 89.79(14) . . ?
N2 Lu1 C20 113.63(14) . . ?
N1 Lu1 N5 101.45(14) . . ?
N1 Lu1 N3 72.82(12) . . ?
N1 Lu1 N4 134.46(14) . . ?
N1 Lu1 C21 64.25(14) . . ?
N1 Lu1 C18 103.19(13) . . ?
N1 Lu1 C19 112.25(14) . . ?
N1 Lu1 C20 88.26(14) . . ?
C21 Lu1 C20 28.16(13) . . ?
C18 Lu1 C21 49.33(14) . . ?
C18 Lu1 C19 29.10(13) . . ?
C18 Lu1 C20 48.37(14) . . ?
C19 Lu1 C21 48.04(14) . . ?
C19 Lu1 C20 29.33(13) . . ?
N6 N5 Lu1 122.4(3) . . ?
C59 N5 Lu1 117.0(3) . . ?
C59 N5 N6 112.2(4) . . ?
C40 N6 N5 117.0(4) . . ?
C21 N3 Lu1 78.5(2) . . ?
C21 N3 C18 109.0(4) . . ?
C21 N3 C22 127.4(4) . . ?
C18 N3 Lu1 76.2(2) . . ?
C18 N3 C22 123.6(4) . . ?
C22 N3 Lu1 113.0(3) . . ?
C53 N4 Lu1 116.0(3) . . ?
C53 N4 C60 116.3(4) . . ?
C60 N4 Lu1 125.8(3) . . ?
C4 N2 Lu1 130.3(3) . . ?
C1 N2 Lu1 122.9(3) . . ?
C1 N2 C4 105.4(4) . . ?
C39 N1 Lu1 121.5(3) . . ?
C39 N1 C36 105.7(4) . . ?
C36 N1 Lu1 130.7(3) . . ?
C21 C23 C24 111.3(4) . . ?
C21 C23 C30 107.7(4) . . ?
C24 C23 C30 106.9(4) . . ?
C36 C23 C21 106.7(4) . . ?
C36 C23 C24 112.7(4) . . ?
C36 C23 C30 111.4(4) . . ?
N6 C40 C47 125.2(4) . . ?
N6 C40 C41 117.7(4) . . ?
C41 C40 C47 117.1(4) . . ?
N3 C21 Lu1 71.9(2) . . ?
N3 C21 C23 122.8(4) . . ?
C23 C21 Lu1 112.1(3) . . ?
C20 C21 Lu1 77.3(3) . . ?
C20 C21 N3 107.4(4) . . ?
C20 C21 C23 129.6(4) . . ?
C13 C12 C5 122.1(4) . . ?
C13 C12 C17 118.3(5) . . ?
C17 C12 C5 119.5(4) . . ?
N3 C18 Lu1 73.4(2) . . ?
N3 C18 C5 124.5(4) . . ?
C5 C18 Lu1 111.7(3) . . ?
C19 C18 Lu1 77.1(3) . . ?
C19 C18 N3 106.0(4) . . ?
C19 C18 C5 129.4(4) . . ?
C18 C5 C12 105.0(4) . . ?
C18 C5 C4 107.3(4) . . ?
C18 C5 C6 112.7(4) . . ?
C4 C5 C12 110.6(4) . . ?
C4 C5 C6 112.7(4) . . ?
C6 C5 C12 108.3(4) . . ?
Lu1 C19 H19 125.1 . . ?
C18 C19 Lu1 73.8(3) . . ?
C18 C19 H19 125.1 . . ?
C18 C19 C20 108.7(4) . . ?
C20 C19 Lu1 77.0(3) . . ?
C20 C19 H19 125.1 . . ?
Lu1 C20 H20 125.2 . . ?
C21 C20 Lu1 74.5(3) . . ?
C21 C20 C19 109.0(4) . . ?
C21 C20 H20 125.2 . . ?
C19 C20 Lu1 73.7(3) . . ?
C19 C20 H20 125.2 . . ?
N5 C59 C54 120.9(4) . . ?
N5 C59 C58 122.9(4) . . ?
C58 C59 C54 116.2(4) . . ?
N3 C22 H22A 109.5 . . ?
N3 C22 H22B 109.5 . . ?
N3 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C29 C24 C23 119.4(5) . . ?
C25 C24 C23 123.5(5) . . ?
C25 C24 C29 116.9(5) . . ?
N4 C53 H53 116.2 . . ?
N4 C53 C54 127.6(4) . . ?
C54 C53 H53 116.2 . . ?
C53 C54 C59 123.5(4) . . ?
C53 C54 C55 116.7(5) . . ?
C55 C54 C59 119.0(5) . . ?
C35 C30 C23 122.0(5) . . ?
C35 C30 C31 117.2(5) . . ?
C31 C30 C23 120.8(5) . . ?
C36 C37 H37 126.6 . . ?
C36 C37 C38 106.8(5) . . ?
C38 C37 H37 126.6 . . ?
N1 C39 H39 124.8 . . ?
C38 C39 N1 110.4(5) . . ?
C38 C39 H39 124.8 . . ?
C12 C13 H13 119.8 . . ?
C12 C13 C14 120.5(5) . . ?
C14 C13 H13 119.8 . . ?
C52 C47 C40 122.5(5) . . ?
C52 C47 C48 118.3(5) . . ?
C48 C47 C40 119.2(5) . . ?
C42 C41 C40 117.9(5) . . ?
C46 C41 C40 123.2(5) . . ?
C46 C41 C42 118.7(5) . . ?
N1 C36 C23 118.3(4) . . ?
C37 C36 N1 110.0(4) . . ?
C37 C36 C23 131.6(5) . . ?
C12 C17 H17 119.3 . . ?
C16 C17 C12 121.5(5) . . ?
C16 C17 H17 119.3 . . ?
C4 C3 H3 126.4 . . ?
C4 C3 C2 107.1(5) . . ?
C2 C3 H3 126.4 . . ?
N2 C4 C5 117.3(4) . . ?
C3 C4 N2 110.0(4) . . ?
C3 C4 C5 132.6(5) . . ?
C65 C60 N4 123.7(5) . . ?
C65 C60 C61 119.0(5) . . ?
C61 C60 N4 117.2(5) . . ?
C11 C6 C5 120.0(5) . . ?
C11 C6 C7 116.2(5) . . ?
C7 C6 C5 123.8(5) . . ?
C60 C65 H65 119.6 . . ?
C60 C65 C64 120.9(6) . . ?
C64 C65 H65 119.6 . . ?
C37 C38 H38 126.5 . . ?
C39 C38 C37 107.0(5) . . ?
C39 C38 H38 126.5 . . ?
C54 C55 H55 119.1 . . ?
C56 C55 C54 121.9(5) . . ?
C56 C55 H55 119.1 . . ?
C59 C58 H58 118.8 . . ?
C57 C58 C59 122.5(5) . . ?
C57 C58 H58 118.8 . . ?
C52 C51 H51 120.3 . . ?
C52 C51 C50 119.5(6) . . ?
C50 C51 H51 120.3 . . ?
C41 C42 H42 120.7 . . ?
C41 C42 C43 118.6(6) . . ?
C43 C42 H42 120.7 . . ?
C3 C2 H2 126.5 . . ?
C1 C2 C3 107.1(5) . . ?
C1 C2 H2 126.5 . . ?
C41 C46 H46 119.3 . . ?
C41 C46 C45 121.4(6) . . ?
C45 C46 H46 119.3 . . ?
C47 C52 H52 119.5 . . ?
C51 C52 C47 121.1(6) . . ?
C51 C52 H52 119.5 . . ?
C13 C14 H14 119.7 . . ?
C15 C14 C13 120.7(5) . . ?
C15 C14 H14 119.7 . . ?
C47 C48 H48 119.8 . . ?
C49 C48 C47 120.3(6) . . ?
C49 C48 H48 119.8 . . ?
C30 C35 H35 119.4 . . ?
C30 C35 C34 121.1(6) . . ?
C34 C35 H35 119.4 . . ?
C24 C29 H29 119.5 . . ?
C28 C29 C24 121.0(6) . . ?
C28 C29 H29 119.5 . . ?
C24 C25 H25 118.6 . . ?
C24 C25 C26 122.7(6) . . ?
C26 C25 H25 118.6 . . ?
C60 C61 H61 119.5 . . ?
C60 C61 C62 121.1(6) . . ?
C62 C61 H61 119.5 . . ?
C42 C43 H43 119.4 . . ?
C44 C43 C42 121.1(6) . . ?
C44 C43 H43 119.4 . . ?
C6 C11 H11 119.9 . . ?
C6 C11 C10 120.1(6) . . ?
C10 C11 H11 119.9 . . ?
N2 C1 H1 124.8 . . ?
C2 C1 N2 110.4(5) . . ?
C2 C1 H1 124.8 . . ?
C14 C15 H15 120.5 . . ?
C14 C15 C16 119.1(5) . . ?
C16 C15 H15 120.5 . . ?
C43 C44 H44 120.0 . . ?
C45 C44 C43 120.1(6) . . ?
C45 C44 H44 120.0 . . ?
C55 C56 H56 120.5 . . ?
C55 C56 C57 118.9(5) . . ?
C57 C56 H56 120.5 . . ?
C6 C7 H7 119.2 . . ?
C8 C7 C6 121.6(6) . . ?
C8 C7 H7 119.2 . . ?
C17 C16 C15 119.9(5) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C46 C45 H45 120.0 . . ?
C44 C45 C46 120.1(6) . . ?
C44 C45 H45 120.0 . . ?
C11 C10 H10 118.9 . . ?
C9 C10 C11 122.1(7) . . ?
C9 C10 H10 118.9 . . ?
C61 C62 H62 120.9 . . ?
C63 C62 C61 118.2(6) . . ?
C63 C62 H62 120.9 . . ?
C10 C9 H9 120.6 . . ?
C8 C9 C10 118.9(7) . . ?
C8 C9 H9 120.6 . . ?
C26 C27 H27 119.6 . . ?
C26 C27 C28 120.8(6) . . ?
C28 C27 H27 119.6 . . ?
C58 C57 C56 121.4(6) . . ?
C58 C57 H57 119.3 . . ?
C56 C57 H57 119.3 . . ?
C35 C34 H34 120.1 . . ?
C33 C34 C35 119.8(6) . . ?
C33 C34 H34 120.1 . . ?
C62 C63 H63 119.5 . . ?
C64 C63 C62 121.1(6) . . ?
C64 C63 H63 119.5 . . ?
C48 C49 H49 119.9 . . ?
C50 C49 C48 120.2(6) . . ?
C50 C49 H49 119.9 . . ?
C65 C64 H64 120.2 . . ?
C63 C64 C65 119.7(6) . . ?
C63 C64 H64 120.2 . . ?
C25 C26 H26 120.5 . . ?
C27 C26 C25 118.9(6) . . ?
C27 C26 H26 120.5 . . ?
C30 C31 H31 119.4 . . ?
C30 C31 C32 121.3(6) . . ?
C32 C31 H31 119.4 . . ?
C29 C28 H28 120.2 . . ?
C27 C28 C29 119.6(6) . . ?
C27 C28 H28 120.2 . . ?
C51 C50 H50 119.7 . . ?
C49 C50 C51 120.6(6) . . ?
C49 C50 H50 119.7 . . ?
C7 C8 H8 119.5 . . ?
C9 C8 C7 121.1(7) . . ?
C9 C8 H8 119.5 . . ?
C31 C32 H32 120.4 . . ?
C33 C32 C31 119.2(6) . . ?
C33 C32 H32 120.4 . . ?
C34 C33 H33 119.3 . . ?
C32 C33 C34 121.4(6) . . ?
C32 C33 H33 119.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Lu1 N5 N6 C40 -87.4(4) . . . . ?
Lu1 N5 C59 C54 41.9(5) . . . . ?
Lu1 N5 C59 C58 -141.3(4) . . . . ?
Lu1 N3 C21 C23 -105.1(4) . . . . ?
Lu1 N3 C21 C20 69.8(3) . . . . ?
Lu1 N3 C18 C5 105.3(4) . . . . ?
Lu1 N3 C18 C19 -70.8(3) . . . . ?
Lu1 N4 C53 C54 -25.8(6) . . . . ?
Lu1 N4 C60 C65 -115.7(5) . . . . ?
Lu1 N4 C60 C61 62.8(6) . . . . ?
Lu1 N2 C4 C5 16.2(6) . . . . ?
Lu1 N2 C4 C3 -167.7(3) . . . . ?
Lu1 N2 C1 C2 168.6(3) . . . . ?
Lu1 N1 C39 C38 -166.8(4) . . . . ?
Lu1 N1 C36 C23 -13.9(6) . . . . ?
Lu1 N1 C36 C37 164.8(4) . . . . ?
Lu1 C21 C20 C19 66.2(3) . . . . ?
Lu1 C18 C5 C12 -88.8(3) . . . . ?
Lu1 C18 C5 C4 28.9(4) . . . . ?
Lu1 C18 C5 C6 153.6(3) . . . . ?
Lu1 C18 C19 C20 -69.8(3) . . . . ?
Lu1 C19 C20 C21 -66.8(3) . . . . ?
N5 N6 C40 C47 -7.6(7) . . . . ?
N5 N6 C40 C41 174.1(4) . . . . ?
N5 C59 C54 C53 10.8(7) . . . . ?
N5 C59 C54 C55 -179.8(4) . . . . ?
N5 C59 C58 C57 178.4(5) . . . . ?
N6 N5 C59 C54 -169.2(4) . . . . ?
N6 N5 C59 C58 7.6(6) . . . . ?
N6 C40 C47 C52 129.7(6) . . . . ?
N6 C40 C47 C48 -50.8(7) . . . . ?
N6 C40 C41 C42 -18.0(7) . . . . ?
N6 C40 C41 C46 158.2(5) . . . . ?
N3 C21 C20 Lu1 -66.1(3) . . . . ?
N3 C21 C20 C19 0.1(5) . . . . ?
N3 C18 C5 C12 -173.0(4) . . . . ?
N3 C18 C5 C4 -55.3(5) . . . . ?
N3 C18 C5 C6 69.3(6) . . . . ?
N3 C18 C19 Lu1 68.2(3) . . . . ?
N3 C18 C19 C20 -1.5(5) . . . . ?
N4 C53 C54 C59 -19.4(8) . . . . ?
N4 C53 C54 C55 171.0(5) . . . . ?
N4 C60 C65 C64 179.7(5) . . . . ?
N4 C60 C61 C62 -180.0(5) . . . . ?
N1 C39 C38 C37 1.0(7) . . . . ?
C23 C21 C20 Lu1 108.3(5) . . . . ?
C23 C21 C20 C19 174.6(4) . . . . ?
C23 C24 C29 C28 178.2(5) . . . . ?
C23 C24 C25 C26 -178.0(5) . . . . ?
C23 C30 C35 C34 -177.4(5) . . . . ?
C23 C30 C31 C32 178.5(6) . . . . ?
C40 C47 C52 C51 178.8(5) . . . . ?
C40 C47 C48 C49 -178.3(5) . . . . ?
C40 C41 C42 C43 177.0(5) . . . . ?
C40 C41 C46 C45 -175.3(5) . . . . ?
C21 N3 C18 Lu1 72.4(3) . . . . ?
C21 N3 C18 C5 177.7(4) . . . . ?
C21 N3 C18 C19 1.6(5) . . . . ?
C21 C23 C24 C29 -176.0(5) . . . . ?
C21 C23 C24 C25 -0.1(7) . . . . ?
C21 C23 C30 C35 -106.2(5) . . . . ?
C21 C23 C30 C31 75.3(6) . . . . ?
C21 C23 C36 N1 28.8(5) . . . . ?
C21 C23 C36 C37 -149.5(5) . . . . ?
C12 C5 C4 N2 84.0(5) . . . . ?
C12 C5 C4 C3 -91.0(6) . . . . ?
C12 C5 C6 C11 61.1(6) . . . . ?
C12 C5 C6 C7 -115.0(5) . . . . ?
C12 C13 C14 C15 -0.4(8) . . . . ?
C12 C17 C16 C15 2.1(9) . . . . ?
C18 N3 C21 Lu1 -70.9(3) . . . . ?
C18 N3 C21 C23 -176.0(4) . . . . ?
C18 N3 C21 C20 -1.1(5) . . . . ?
C18 C5 C4 N2 -30.0(5) . . . . ?
C18 C5 C4 C3 155.0(5) . . . . ?
C18 C5 C6 C11 176.9(4) . . . . ?
C18 C5 C6 C7 0.7(7) . . . . ?
C18 C19 C20 Lu1 67.7(3) . . . . ?
C18 C19 C20 C21 0.9(5) . . . . ?
C5 C12 C13 C14 -174.1(5) . . . . ?
C5 C12 C17 C16 173.3(5) . . . . ?
C5 C18 C19 Lu1 -107.6(5) . . . . ?
C5 C18 C19 C20 -177.3(4) . . . . ?
C5 C6 C11 C10 -178.4(5) . . . . ?
C5 C6 C7 C8 179.0(5) . . . . ?
C19 C18 C5 C12 2.1(6) . . . . ?
C19 C18 C5 C4 119.8(5) . . . . ?
C19 C18 C5 C6 -115.6(5) . . . . ?
C59 N5 N6 C40 125.6(4) . . . . ?
C59 C54 C55 C56 0.0(8) . . . . ?
C59 C58 C57 C56 2.8(9) . . . . ?
C22 N3 C21 Lu1 110.2(4) . . . . ?
C22 N3 C21 C23 5.1(7) . . . . ?
C22 N3 C21 C20 -180.0(4) . . . . ?
C22 N3 C18 Lu1 -108.6(4) . . . . ?
C22 N3 C18 C5 -3.4(7) . . . . ?
C22 N3 C18 C19 -179.4(4) . . . . ?
C24 C23 C21 Lu1 -152.3(3) . . . . ?
C24 C23 C21 N3 -70.2(6) . . . . ?
C24 C23 C21 C20 116.1(5) . . . . ?
C24 C23 C30 C35 134.1(5) . . . . ?
C24 C23 C30 C31 -44.4(6) . . . . ?
C24 C23 C36 N1 151.3(4) . . . . ?
C24 C23 C36 C37 -27.0(8) . . . . ?
C24 C29 C28 C27 -1.7(10) . . . . ?
C24 C25 C26 C27 1.6(9) . . . . ?
C53 N4 C60 C65 48.1(7) . . . . ?
C53 N4 C60 C61 -133.4(5) . . . . ?
C53 C54 C55 C56 170.1(5) . . . . ?
C54 C59 C58 C57 -4.7(7) . . . . ?
C54 C55 C56 C57 -2.0(8) . . . . ?
C30 C23 C21 Lu1 90.9(4) . . . . ?
C30 C23 C21 N3 172.9(4) . . . . ?
C30 C23 C21 C20 -0.8(7) . . . . ?
C30 C23 C24 C29 -58.7(6) . . . . ?
C30 C23 C24 C25 117.2(5) . . . . ?
C30 C23 C36 N1 -88.5(5) . . . . ?
C30 C23 C36 C37 93.1(6) . . . . ?
C30 C35 C34 C33 -2.2(10) . . . . ?
C30 C31 C32 C33 0.2(11) . . . . ?
C39 N1 C36 C23 -177.4(4) . . . . ?
C39 N1 C36 C37 1.3(6) . . . . ?
C13 C12 C5 C18 100.3(5) . . . . ?
C13 C12 C5 C4 -15.2(6) . . . . ?
C13 C12 C5 C6 -139.1(5) . . . . ?
C13 C12 C17 C16 -4.1(8) . . . . ?
C13 C14 C15 C16 -1.6(9) . . . . ?
C47 C40 C41 C42 163.5(5) . . . . ?
C47 C40 C41 C46 -20.3(7) . . . . ?
C47 C48 C49 C50 -1.6(10) . . . . ?
C41 C40 C47 C52 -52.0(7) . . . . ?
C41 C40 C47 C48 127.5(5) . . . . ?
C41 C42 C43 C44 -1.6(9) . . . . ?
C41 C46 C45 C44 -1.4(10) . . . . ?
C36 N1 C39 C38 -1.5(6) . . . . ?
C36 C23 C21 Lu1 -28.9(4) . . . . ?
C36 C23 C21 N3 53.2(5) . . . . ?
C36 C23 C21 C20 -120.5(5) . . . . ?
C36 C23 C24 C29 64.1(6) . . . . ?
C36 C23 C24 C25 -120.0(5) . . . . ?
C36 C23 C30 C35 10.6(7) . . . . ?
C36 C23 C30 C31 -167.9(5) . . . . ?
C36 C37 C38 C39 -0.2(7) . . . . ?
C17 C12 C5 C18 -77.0(5) . . . . ?
C17 C12 C5 C4 167.5(4) . . . . ?
C17 C12 C5 C6 43.6(6) . . . . ?
C17 C12 C13 C14 3.2(8) . . . . ?
C3 C2 C1 N2 -0.3(6) . . . . ?
C4 N2 C1 C2 1.0(5) . . . . ?
C4 C5 C6 C11 -61.5(6) . . . . ?
C4 C5 C6 C7 122.4(5) . . . . ?
C4 C3 C2 C1 -0.6(6) . . . . ?
C60 N4 C53 C54 168.8(5) . . . . ?
C60 C65 C64 C63 0.4(9) . . . . ?
C60 C61 C62 C63 0.0(9) . . . . ?
C6 C5 C4 N2 -154.7(4) . . . . ?
C6 C5 C4 C3 30.3(7) . . . . ?
C6 C11 C10 C9 0.3(10) . . . . ?
C6 C7 C8 C9 -1.8(9) . . . . ?
C65 C60 C61 C62 -1.4(8) . . . . ?
C38 C37 C36 N1 -0.7(6) . . . . ?
C38 C37 C36 C23 177.8(5) . . . . ?
C55 C56 C57 C58 0.7(9) . . . . ?
C58 C59 C54 C53 -166.2(5) . . . . ?
C58 C59 C54 C55 3.2(7) . . . . ?
C42 C41 C46 C45 0.9(8) . . . . ?
C42 C43 C44 C45 1.2(10) . . . . ?
C2 C3 C4 N2 1.3(6) . . . . ?
C2 C3 C4 C5 176.5(5) . . . . ?
C46 C41 C42 C43 0.6(8) . . . . ?
C52 C47 C48 C49 1.2(8) . . . . ?
C52 C51 C50 C49 -1.1(10) . . . . ?
C14 C15 C16 C17 0.8(9) . . . . ?
C48 C47 C52 C51 -0.8(9) . . . . ?
C48 C49 C50 C51 1.5(10) . . . . ?
C35 C30 C31 C32 -0.1(9) . . . . ?
C35 C34 C33 C32 2.3(11) . . . . ?
C29 C24 C25 C26 -2.0(8) . . . . ?
C25 C24 C29 C28 2.1(8) . . . . ?
C61 C60 C65 C64 1.3(8) . . . . ?
C61 C62 C63 C64 1.6(10) . . . . ?
C43 C44 C45 C46 0.3(10) . . . . ?
C11 C6 C7 C8 2.7(8) . . . . ?
C11 C10 C9 C8 0.7(11) . . . . ?
C1 N2 C4 C5 -177.5(4) . . . . ?
C1 N2 C4 C3 -1.4(5) . . . . ?
C7 C6 C11 C10 -2.0(8) . . . . ?
C10 C9 C8 C7 0.0(10) . . . . ?
C62 C63 C64 C65 -1.8(10) . . . . ?
C26 C27 C28 C29 1.1(11) . . . . ?
C31 C30 C35 C34 1.1(8) . . . . ?
C31 C32 C33 C34 -1.3(12) . . . . ?
C28 C27 C26 C25 -1.0(10) . . . . ?
C50 C51 C52 C47 0.7(9) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.820 0.000 0.500 1327.8 173.4 ?
2 -0.402 0.500 0.000 1327.8 173.4 ?

_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_2c
_database_code_depnum_ccdc_archive 'CCDC 2192988'
loop_
_audit_author_name
_audit_author_address
'Dianjun Guo'
;Anhui Normal University
China
;
_audit_update_record             
;
2022-08-13 deposited with the CCDC.	2023-07-19 downloaded from the CCDC.
;
_audit_creation_date             2022-04-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C66 H53 N6 O Y'
_chemical_formula_sum            'C66 H53 N6 O Y'
_chemical_formula_weight         1035.05
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/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                   12.84(2)
_cell_length_b                   19.50(3)
_cell_length_c                   24.86(4)
_cell_angle_alpha                90
_cell_angle_beta                 98.696(19)
_cell_angle_gamma                90
_cell_volume                     6156(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8299
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      20.666
_cell_measurement_theta_min      2.180
_shelx_estimated_absorpt_T_max   0.827
_shelx_estimated_absorpt_T_min   0.812
_exptl_absorpt_coefficient_mu    0.990
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5798
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0793 before and 0.0631 after correction.
The Ratio of minimum to maximum transmission is 0.7776.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light black'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.117
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2152
_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  0.1202
_diffrn_reflns_av_unetI/netI     0.1192
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            71644
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.519
_diffrn_reflns_theta_min         1.333
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7276
_reflns_number_total             14096
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.274
_refine_diff_density_min         -0.319
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.958
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     669
_refine_ls_number_reflns         14096
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1285
_refine_ls_R_factor_gt           0.0564
_refine_ls_restrained_S_all      0.958
_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)+(0.0548P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1127
_refine_ls_wR_factor_ref         0.1340
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C20(H20), C19(H19)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C25(H25), C37(H37), C2(H2), C42(H42), C17(H17), C13(H13), C38(H38),
 C29(H29), C65(H65), C58(H58), C16(H16), C39(H39), C7(H7), C1(H1), C28(H28),
 C53(H53), C62(H62), C11(H11), C43(H43), C27(H27), C61(H61), C48(H48), C46(H46),
  C26(H26), C52(H52), C31(H31), C55(H55), C64(H64), C35(H35), C15(H15),
 C49(H49), C9(H9), C50(H50), C10(H10), C8(H8), C57(H57), C44(H44), C14(H14),
 C56(H56), C45(H45), C32(H32), C34(H34), C33(H33), C51(H51)
2.c Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C66(H66A,H66B,H66C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Y1 Y 0.29401(2) 0.58916(2) 0.67791(2) 0.03688(10) Uani 1 1 d . . . . .
N3 N 0.40851(18) 0.66212(11) 0.75871(9) 0.0346(6) Uani 1 1 d . . . . .
N1 N 0.18949(19) 0.67912(12) 0.70032(10) 0.0433(6) Uani 1 1 d . . . . .
N4 N 0.2861(2) 0.46681(13) 0.67704(11) 0.0457(6) Uani 1 1 d . . . . .
N2 N 0.42639(19) 0.63884(12) 0.64094(9) 0.0409(6) Uani 1 1 d . . . . .
N5 N 0.22142(19) 0.55895(13) 0.59067(10) 0.0427(6) Uani 1 1 d . . . . .
N6 N 0.1597(2) 0.60884(13) 0.55766(10) 0.0470(7) Uani 1 1 d . . . . .
O1 O 0.2496(2) 0.32915(15) 0.86952(11) 0.0909(9) Uani 1 1 d . . . . .
C18 C 0.4807(2) 0.61126(15) 0.74908(11) 0.0361(7) Uani 1 1 d . . . . .
C3 C 0.5732(3) 0.69685(15) 0.62915(12) 0.0449(8) Uani 1 1 d . . . . .
H3 H 0.641267 0.714544 0.634930 0.054 Uiso 1 1 calc R . . . .
C20 C 0.3524(2) 0.56430(15) 0.79055(11) 0.0381(7) Uani 1 1 d . . . . .
H20 H 0.317659 0.531948 0.812238 0.046 Uiso 1 1 calc R . . . .
C24 C 0.2765(3) 0.72078(16) 0.84930(12) 0.0428(8) Uani 1 1 d . . . . .
C21 C 0.3308(2) 0.63287(15) 0.78522(11) 0.0365(7) Uani 1 1 d . . . . .
C23 C 0.2381(2) 0.67292(15) 0.80136(12) 0.0405(8) Uani 1 1 d . . . . .
C4 C 0.5295(2) 0.65418(14) 0.66336(12) 0.0369(7) Uani 1 1 d . . . . .
C19 C 0.4448(2) 0.55095(15) 0.76790(11) 0.0376(7) Uani 1 1 d . . . . .
H19 H 0.483797 0.507596 0.771257 0.045 Uiso 1 1 calc R . . . .
C6 C 0.6613(2) 0.66617(15) 0.74970(13) 0.0441(8) Uani 1 1 d . . . . .
C36 C 0.1873(2) 0.71029(16) 0.75036(12) 0.0412(8) Uani 1 1 d . . . . .
C22 C 0.4175(2) 0.73565(14) 0.74525(12) 0.0424(8) Uani 1 1 d . . . . .
H22A H 0.469462 0.741210 0.721568 0.064 Uiso 1 1 calc GR . . . .
H22B H 0.438299 0.761296 0.778075 0.064 Uiso 1 1 calc GR . . . .
H22C H 0.350725 0.752113 0.727369 0.064 Uiso 1 1 calc GR . . . .
C25 C 0.3791(3) 0.72218(17) 0.87455(12) 0.0514(9) Uani 1 1 d . . . . .
H25 H 0.428464 0.694865 0.860942 0.062 Uiso 1 1 calc R . . . .
C5 C 0.5734(2) 0.62201(15) 0.71807(12) 0.0374(7) Uani 1 1 d . . . . .
C12 C 0.6173(2) 0.54910(16) 0.71110(13) 0.0423(8) Uani 1 1 d . . . . .
C59 C 0.2741(2) 0.51645(17) 0.56075(13) 0.0441(8) Uani 1 1 d . . . . .
C30 C 0.1605(3) 0.62146(17) 0.82066(14) 0.0481(8) Uani 1 1 d . . . . .
C37 C 0.1386(2) 0.77293(17) 0.74266(13) 0.0506(9) Uani 1 1 d . . . . .
H37 H 0.126583 0.803519 0.769751 0.061 Uiso 1 1 calc R . . . .
C47 C -0.0024(3) 0.66251(17) 0.52829(13) 0.0511(9) Uani 1 1 d . . . . .
C2 C 0.4961(3) 0.70890(17) 0.58368(13) 0.0522(9) Uani 1 1 d . . . . .
H2 H 0.503497 0.736001 0.553705 0.063 Uiso 1 1 calc R . . . .
C42 C 0.0218(3) 0.48574(18) 0.57860(14) 0.0570(9) Uani 1 1 d . . . . .
H42 H 0.062323 0.472905 0.552294 0.068 Uiso 1 1 calc R . . . .
C41 C 0.0085(2) 0.55477(17) 0.58912(13) 0.0476(8) Uani 1 1 d . . . . .
C17 C 0.5871(2) 0.51136(17) 0.66403(14) 0.0507(9) Uani 1 1 d . . . . .
H17 H 0.545382 0.531653 0.634463 0.061 Uiso 1 1 calc R . . . .
C13 C 0.6808(3) 0.51753(18) 0.75384(14) 0.0538(9) Uani 1 1 d . . . . .
H13 H 0.703447 0.542139 0.785479 0.065 Uiso 1 1 calc R . . . .
C38 C 0.1104(3) 0.78229(18) 0.68647(14) 0.0613(10) Uani 1 1 d . . . . .
H38 H 0.076879 0.820357 0.669193 0.074 Uiso 1 1 calc R . . . .
C29 C 0.2046(3) 0.76100(18) 0.87181(13) 0.0580(10) Uani 1 1 d . . . . .
H29 H 0.133746 0.760360 0.856713 0.070 Uiso 1 1 calc R . . . .
C65 C 0.3562(3) 0.38881(16) 0.75309(15) 0.0550(9) Uani 1 1 d . . . . .
H65 H 0.418783 0.383880 0.738891 0.066 Uiso 1 1 calc R . . . .
C58 C 0.2698(3) 0.52409(18) 0.50363(14) 0.0567(9) Uani 1 1 d . . . . .
H58 H 0.227838 0.558279 0.485523 0.068 Uiso 1 1 calc R . . . .
C40 C 0.0604(3) 0.60768(16) 0.55945(12) 0.0437(8) Uani 1 1 d . . . . .
C16 C 0.6185(3) 0.44360(19) 0.66061(18) 0.0657(11) Uani 1 1 d . . . . .
H16 H 0.598111 0.418891 0.628776 0.079 Uiso 1 1 calc R . . . .
C60 C 0.2746(3) 0.42834(15) 0.72530(14) 0.0479(9) Uani 1 1 d . . . . .
C39 C 0.1415(3) 0.72479(17) 0.66199(14) 0.0527(9) Uani 1 1 d . . . . .
H39 H 0.131680 0.717388 0.624615 0.063 Uiso 1 1 calc R . . . .
C7 C 0.7535(3) 0.67720(17) 0.72844(15) 0.0573(9) Uani 1 1 d . . . . .
H7 H 0.760931 0.658044 0.694984 0.069 Uiso 1 1 calc R . . . .
C54 C 0.3317(3) 0.45912(17) 0.58534(14) 0.0487(8) Uani 1 1 d . . . . .
C1 C 0.4086(3) 0.67332(16) 0.59187(12) 0.0483(8) Uani 1 1 d . . . . .
H1 H 0.345647 0.672379 0.567811 0.058 Uiso 1 1 calc R . . . .
C28 C 0.2383(4) 0.80222(19) 0.91689(15) 0.0693(11) Uani 1 1 d . . . . .
H28 H 0.189541 0.829245 0.931263 0.083 Uiso 1 1 calc R . . . .
C53 C 0.3240(3) 0.43466(17) 0.63865(15) 0.0514(9) Uani 1 1 d . . . . .
H53 H 0.349069 0.390556 0.646830 0.062 Uiso 1 1 calc R . . . .
C62 C 0.1690(3) 0.40051(18) 0.79408(16) 0.0652(10) Uani 1 1 d . . . . .
H62 H 0.105823 0.403406 0.807917 0.078 Uiso 1 1 calc R . . . .
C11 C 0.6554(3) 0.69338(18) 0.80029(14) 0.0587(10) Uani 1 1 d . . . . .
H11 H 0.595813 0.684956 0.816341 0.070 Uiso 1 1 calc R . . . .
C43 C -0.0241(3) 0.4359(2) 0.60642(18) 0.0696(11) Uani 1 1 d . . . . .
H43 H -0.013866 0.389866 0.599115 0.084 Uiso 1 1 calc R . . . .
C63 C 0.2519(3) 0.36316(19) 0.82102(14) 0.0625(10) Uani 1 1 d . . . . .
C27 C 0.3418(4) 0.80368(19) 0.94042(14) 0.0667(11) Uani 1 1 d . . . . .
H27 H 0.363784 0.832051 0.970032 0.080 Uiso 1 1 calc R . . . .
C61 C 0.1809(3) 0.43401(17) 0.74573(15) 0.0551(9) Uani 1 1 d . . . . .
H61 H 0.126016 0.460011 0.727421 0.066 Uiso 1 1 calc R . . . .
C48 C 0.0485(3) 0.7196(2) 0.51073(14) 0.0693(11) Uani 1 1 d . . . . .
H48 H 0.120957 0.724500 0.520524 0.083 Uiso 1 1 calc R . . . .
C46 C -0.0536(3) 0.5726(2) 0.62797(15) 0.0641(10) Uani 1 1 d . . . . .
H46 H -0.063619 0.618533 0.635898 0.077 Uiso 1 1 calc R . . . .
C26 C 0.4118(3) 0.76293(18) 0.91971(14) 0.0616(10) Uani 1 1 d . . . . .
H26 H 0.482050 0.762342 0.935863 0.074 Uiso 1 1 calc R . . . .
C52 C -0.1095(3) 0.6563(2) 0.51333(15) 0.0706(11) Uani 1 1 d . . . . .
H52 H -0.144677 0.618347 0.524343 0.085 Uiso 1 1 calc R . . . .
C31 C 0.0670(3) 0.60402(19) 0.78897(17) 0.0698(11) Uani 1 1 d . . . . .
H31 H 0.051161 0.622561 0.754233 0.084 Uiso 1 1 calc R . . . .
C55 C 0.3867(3) 0.41739(19) 0.55267(16) 0.0665(10) Uani 1 1 d . . . . .
H55 H 0.424501 0.380183 0.568843 0.080 Uiso 1 1 calc R . . . .
C64 C 0.3449(3) 0.35737(18) 0.80094(15) 0.0627(10) Uani 1 1 d . . . . .
H64 H 0.400225 0.332155 0.819779 0.075 Uiso 1 1 calc R . . . .
C35 C 0.1820(3) 0.59208(19) 0.87131(16) 0.0689(11) Uani 1 1 d . . . . .
H35 H 0.245172 0.602121 0.893434 0.083 Uiso 1 1 calc R . . . .
C15 C 0.6796(3) 0.41297(19) 0.7040(2) 0.0667(11) Uani 1 1 d . . . . .
H15 H 0.699393 0.367295 0.701874 0.080 Uiso 1 1 calc R . . . .
C49 C -0.0087(4) 0.7694(2) 0.47855(16) 0.0916(15) Uani 1 1 d . . . . .
H49 H 0.025526 0.807146 0.466517 0.110 Uiso 1 1 calc R . . . .
C9 C 0.8243(4) 0.7442(2) 0.8053(2) 0.0949(17) Uani 1 1 d . . . . .
H9 H 0.878055 0.771178 0.823500 0.114 Uiso 1 1 calc R . . . .
C50 C -0.1150(5) 0.7623(3) 0.46482(18) 0.1001(17) Uani 1 1 d . . . . .
H50 H -0.153181 0.795838 0.443711 0.120 Uiso 1 1 calc R . . . .
C10 C 0.7354(4) 0.7327(2) 0.82775(18) 0.0838(14) Uani 1 1 d . . . . .
H10 H 0.728793 0.751400 0.861486 0.101 Uiso 1 1 calc R . . . .
C8 C 0.8345(3) 0.7161(2) 0.7558(2) 0.0823(14) Uani 1 1 d . . . . .
H8 H 0.895741 0.723083 0.740793 0.099 Uiso 1 1 calc R . . . .
C57 C 0.3265(3) 0.4820(2) 0.47473(16) 0.0728(12) Uani 1 1 d . . . . .
H57 H 0.324104 0.489549 0.437625 0.087 Uiso 1 1 calc R . . . .
C44 C -0.0840(3) 0.4540(2) 0.64436(18) 0.0803(13) Uani 1 1 d . . . . .
H44 H -0.114283 0.420274 0.663469 0.096 Uiso 1 1 calc R . . . .
C14 C 0.7111(3) 0.4496(2) 0.75015(18) 0.0676(11) Uani 1 1 d . . . . .
H14 H 0.753269 0.428970 0.779410 0.081 Uiso 1 1 calc R . . . .
C56 C 0.3871(4) 0.4287(2) 0.49915(18) 0.0825(13) Uani 1 1 d . . . . .
H56 H 0.427062 0.401528 0.479285 0.099 Uiso 1 1 calc R . . . .
C45 C -0.1005(3) 0.5220(3) 0.65479(17) 0.0802(12) Uani 1 1 d . . . . .
H45 H -0.143539 0.533992 0.680176 0.096 Uiso 1 1 calc R . . . .
C32 C -0.0042(3) 0.5595(3) 0.8074(2) 0.0982(15) Uani 1 1 d . . . . .
H32 H -0.067212 0.549165 0.785182 0.118 Uiso 1 1 calc R . . . .
C34 C 0.1106(4) 0.5474(2) 0.8901(2) 0.0956(15) Uani 1 1 d . . . . .
H34 H 0.125914 0.528631 0.924821 0.115 Uiso 1 1 calc R . . . .
C33 C 0.0178(4) 0.5312(3) 0.8575(3) 0.1058(17) Uani 1 1 d . . . . .
H33 H -0.029573 0.501019 0.869722 0.127 Uiso 1 1 calc R . . . .
C66 C 0.1574(4) 0.3313(3) 0.8924(2) 0.130(2) Uani 1 1 d . . . . .
H66A H 0.100350 0.312859 0.867103 0.196 Uiso 1 1 calc GR . . . .
H66B H 0.141899 0.377911 0.900708 0.196 Uiso 1 1 calc GR . . . .
H66C H 0.166160 0.304545 0.925194 0.196 Uiso 1 1 calc GR . . . .
C51 C -0.1657(4) 0.7074(3) 0.48146(19) 0.0946(15) Uani 1 1 d . . . . .
H51 H -0.238301 0.703381 0.471720 0.113 Uiso 1 1 calc R . . . .


_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 N3 2.707(4) . ?
Y1 N1 2.327(4) . ?
Y1 N4 2.388(4) . ?
Y1 N2 2.269(4) . ?
Y1 N5 2.304(4) . ?
Y1 C18 2.790(5) . ?
Y1 C20 2.830(5) . ?
Y1 C21 2.773(5) . ?
Y1 C19 2.828(4) . ?
N3 C18 1.403(4) . ?
N3 C21 1.398(4) . ?
N3 C22 1.481(4) . ?
N1 C36 1.389(4) . ?
N1 C39 1.380(4) . ?
N4 C60 1.442(4) . ?
N4 C53 1.297(4) . ?
N2 C4 1.390(4) . ?
N2 C1 1.381(4) . ?
N5 N6 1.433(4) . ?
N5 C59 1.360(4) . ?
N6 C40 1.283(4) . ?
O1 C63 1.380(4) . ?
O1 C66 1.390(5) . ?
C18 C19 1.372(4) . ?
C18 C5 1.527(4) . ?
C3 C4 1.370(4) . ?
C3 C2 1.405(4) . ?
C20 C21 1.368(4) . ?
C20 C19 1.412(4) . ?
C24 C23 1.535(4) . ?
C24 C25 1.371(5) . ?
C24 C29 1.392(4) . ?
C21 C23 1.527(4) . ?
C23 C36 1.521(4) . ?
C23 C30 1.542(5) . ?
C4 C5 1.526(4) . ?
C6 C5 1.539(4) . ?
C6 C7 1.384(5) . ?
C6 C11 1.378(5) . ?
C36 C37 1.373(4) . ?
C25 C26 1.388(5) . ?
C5 C12 1.549(5) . ?
C12 C17 1.387(5) . ?
C12 C13 1.382(5) . ?
C59 C58 1.421(5) . ?
C59 C54 1.427(5) . ?
C30 C31 1.375(5) . ?
C30 C35 1.373(5) . ?
C37 C38 1.401(5) . ?
C47 C40 1.485(4) . ?
C47 C48 1.394(5) . ?
C47 C52 1.375(5) . ?
C2 C1 1.363(5) . ?
C42 C41 1.387(5) . ?
C42 C43 1.375(5) . ?
C41 C40 1.484(5) . ?
C41 C46 1.387(5) . ?
C17 C16 1.388(5) . ?
C13 C14 1.388(5) . ?
C38 C39 1.364(5) . ?
C29 C28 1.394(5) . ?
C65 C60 1.397(5) . ?
C65 C64 1.366(5) . ?
C58 C57 1.370(5) . ?
C16 C15 1.371(5) . ?
C60 C61 1.379(5) . ?
C7 C8 1.381(5) . ?
C54 C53 1.426(5) . ?
C54 C55 1.412(5) . ?
C28 C27 1.370(5) . ?
C62 C63 1.377(5) . ?
C62 C61 1.397(5) . ?
C11 C10 1.378(5) . ?
C43 C44 1.351(5) . ?
C63 C64 1.368(5) . ?
C27 C26 1.358(5) . ?
C48 C49 1.394(5) . ?
C46 C45 1.380(5) . ?
C52 C51 1.403(5) . ?
C31 C32 1.388(6) . ?
C55 C56 1.350(6) . ?
C35 C34 1.395(6) . ?
C15 C14 1.360(5) . ?
C49 C50 1.364(6) . ?
C9 C10 1.363(6) . ?
C9 C8 1.371(6) . ?
C50 C51 1.351(6) . ?
C57 C56 1.383(5) . ?
C44 C45 1.373(6) . ?
C32 C33 1.354(7) . ?
C34 C33 1.374(7) . ?

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 Y1 C18 29.52(8) . . ?
N3 Y1 C20 47.36(10) . . ?
N3 Y1 C21 29.52(8) . . ?
N3 Y1 C19 47.27(11) . . ?
N1 Y1 N3 72.20(13) . . ?
N1 Y1 N4 136.90(11) . . ?
N1 Y1 C18 101.72(13) . . ?
N1 Y1 C20 88.18(11) . . ?
N1 Y1 C21 63.79(9) . . ?
N1 Y1 C19 111.08(12) . . ?
N4 Y1 N3 123.32(9) . . ?
N4 Y1 C18 101.03(8) . . ?
N4 Y1 C20 80.93(9) . . ?
N4 Y1 C21 108.46(10) . . ?
N4 Y1 C19 76.52(9) . . ?
N2 Y1 N3 73.74(14) . . ?
N2 Y1 N1 105.64(14) . . ?
N2 Y1 N4 117.16(10) . . ?
N2 Y1 N5 87.08(13) . . ?
N2 Y1 C18 64.29(15) . . ?
N2 Y1 C20 111.82(12) . . ?
N2 Y1 C21 103.26(12) . . ?
N2 Y1 C19 88.16(15) . . ?
N5 Y1 N3 158.43(8) . . ?
N5 Y1 N1 104.61(11) . . ?
N5 Y1 N4 74.07(9) . . ?
N5 Y1 C18 145.41(9) . . ?
N5 Y1 C20 153.75(10) . . ?
N5 Y1 C21 166.00(9) . . ?
N5 Y1 C19 143.95(11) . . ?
C18 Y1 C20 47.54(10) . . ?
C18 Y1 C19 28.25(9) . . ?
C21 Y1 C18 48.47(10) . . ?
C21 Y1 C20 28.24(10) . . ?
C21 Y1 C19 47.39(11) . . ?
C19 Y1 C20 28.91(9) . . ?
C18 N3 Y1 78.50(18) . . ?
C18 N3 C22 124.7(3) . . ?
C21 N3 Y1 77.83(19) . . ?
C21 N3 C18 109.2(3) . . ?
C21 N3 C22 126.0(2) . . ?
C22 N3 Y1 113.17(18) . . ?
C36 N1 Y1 129.40(19) . . ?
C39 N1 Y1 122.3(2) . . ?
C39 N1 C36 105.6(3) . . ?
C60 N4 Y1 121.5(2) . . ?
C53 N4 Y1 118.0(2) . . ?
C53 N4 C60 117.3(3) . . ?
C4 N2 Y1 131.0(2) . . ?
C1 N2 Y1 122.1(2) . . ?
C1 N2 C4 105.7(3) . . ?
N6 N5 Y1 118.41(19) . . ?
C59 N5 Y1 120.5(2) . . ?
C59 N5 N6 112.2(3) . . ?
C40 N6 N5 115.8(3) . . ?
C63 O1 C66 118.4(3) . . ?
N3 C18 Y1 71.98(18) . . ?
N3 C18 C5 125.1(3) . . ?
C19 C18 Y1 77.44(18) . . ?
C19 C18 N3 106.4(3) . . ?
C19 C18 C5 128.2(3) . . ?
C5 C18 Y1 111.2(2) . . ?
C4 C3 C2 107.2(3) . . ?
C21 C20 Y1 73.57(16) . . ?
C21 C20 C19 108.2(3) . . ?
C19 C20 Y1 75.50(18) . . ?
C25 C24 C23 122.8(3) . . ?
C25 C24 C29 117.0(3) . . ?
C29 C24 C23 120.0(3) . . ?
N3 C21 Y1 72.64(17) . . ?
N3 C21 C23 123.7(3) . . ?
C20 C21 Y1 78.19(18) . . ?
C20 C21 N3 107.2(3) . . ?
C20 C21 C23 129.0(3) . . ?
C23 C21 Y1 112.57(18) . . ?
C24 C23 C30 107.5(3) . . ?
C21 C23 C24 110.1(3) . . ?
C21 C23 C30 108.4(3) . . ?
C36 C23 C24 113.8(3) . . ?
C36 C23 C21 106.2(3) . . ?
C36 C23 C30 110.8(3) . . ?
N2 C4 C5 118.0(3) . . ?
C3 C4 N2 109.7(3) . . ?
C3 C4 C5 132.3(3) . . ?
C18 C19 Y1 74.31(18) . . ?
C18 C19 C20 108.9(3) . . ?
C20 C19 Y1 75.6(2) . . ?
C7 C6 C5 119.7(3) . . ?
C11 C6 C5 123.0(3) . . ?
C11 C6 C7 117.2(3) . . ?
N1 C36 C23 118.2(3) . . ?
C37 C36 N1 109.6(3) . . ?
C37 C36 C23 132.2(3) . . ?
C24 C25 C26 122.3(3) . . ?
C18 C5 C6 112.7(3) . . ?
C18 C5 C12 104.8(2) . . ?
C4 C5 C18 107.2(3) . . ?
C4 C5 C6 111.6(3) . . ?
C4 C5 C12 111.7(2) . . ?
C6 C5 C12 108.6(3) . . ?
C17 C12 C5 121.4(3) . . ?
C13 C12 C5 120.4(3) . . ?
C13 C12 C17 118.0(3) . . ?
N5 C59 C58 122.4(3) . . ?
N5 C59 C54 120.8(3) . . ?
C58 C59 C54 116.7(3) . . ?
C31 C30 C23 122.1(3) . . ?
C35 C30 C23 120.5(3) . . ?
C35 C30 C31 117.4(3) . . ?
C36 C37 C38 107.4(3) . . ?
C48 C47 C40 119.7(3) . . ?
C52 C47 C40 121.3(3) . . ?
C52 C47 C48 118.9(3) . . ?
C1 C2 C3 106.9(3) . . ?
C43 C42 C41 121.1(4) . . ?
C42 C41 C40 120.3(3) . . ?
C42 C41 C46 118.3(3) . . ?
C46 C41 C40 121.4(3) . . ?
C12 C17 C16 120.7(3) . . ?
C12 C13 C14 120.9(4) . . ?
C39 C38 C37 106.8(3) . . ?
C24 C29 C28 120.2(4) . . ?
C64 C65 C60 120.5(4) . . ?
C57 C58 C59 121.2(4) . . ?
N6 C40 C47 115.7(3) . . ?
N6 C40 C41 123.6(3) . . ?
C41 C40 C47 120.7(3) . . ?
C15 C16 C17 120.3(4) . . ?
C65 C60 N4 122.3(3) . . ?
C61 C60 N4 118.1(3) . . ?
C61 C60 C65 119.6(3) . . ?
C38 C39 N1 110.7(3) . . ?
C8 C7 C6 121.4(4) . . ?
C53 C54 C59 123.8(3) . . ?
C55 C54 C59 118.5(3) . . ?
C55 C54 C53 116.9(3) . . ?
C2 C1 N2 110.5(3) . . ?
C27 C28 C29 121.3(4) . . ?
N4 C53 C54 127.5(3) . . ?
C63 C62 C61 119.3(4) . . ?
C6 C11 C10 121.8(4) . . ?
C44 C43 C42 120.0(4) . . ?
C62 C63 O1 124.2(4) . . ?
C64 C63 O1 114.5(4) . . ?
C64 C63 C62 121.3(4) . . ?
C26 C27 C28 118.8(4) . . ?
C60 C61 C62 119.7(3) . . ?
C49 C48 C47 120.3(4) . . ?
C45 C46 C41 119.7(4) . . ?
C27 C26 C25 120.3(4) . . ?
C47 C52 C51 119.9(4) . . ?
C30 C31 C32 121.8(4) . . ?
C56 C55 C54 123.3(4) . . ?
C65 C64 C63 119.7(4) . . ?
C30 C35 C34 121.1(4) . . ?
C14 C15 C16 119.8(4) . . ?
C50 C49 C48 119.6(5) . . ?
C10 C9 C8 120.2(4) . . ?
C51 C50 C49 120.9(4) . . ?
C9 C10 C11 119.7(4) . . ?
C9 C8 C7 119.6(4) . . ?
C58 C57 C56 121.9(4) . . ?
C43 C44 C45 120.2(4) . . ?
C15 C14 C13 120.4(4) . . ?
C55 C56 C57 118.0(4) . . ?
C44 C45 C46 120.6(4) . . ?
C33 C32 C31 120.2(5) . . ?
C33 C34 C35 120.0(5) . . ?
C32 C33 C34 119.5(5) . . ?
C50 C51 C52 120.4(5) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.738 0.000 0.500 671.0 140.2 ?
2 -0.022 0.500 0.000 671.0 140.2 ?

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

data_2c'
_database_code_depnum_ccdc_archive 'CCDC 2192987'
loop_
_audit_author_name
_audit_author_address
'Dianjun Guo'
;Anhui Normal University
China
;
_audit_update_record             
;
2022-08-13 deposited with the CCDC.	2023-07-19 downloaded from the CCDC.
;
_audit_creation_date             2022-04-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C66 H53 Lu N6 O'
_chemical_formula_sum            'C66 H53 Lu N6 O'
_chemical_formula_weight         1121.11
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Lu Lu -0.4720 5.8584 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   12.8580(6)
_cell_length_b                   19.4811(9)
_cell_length_c                   24.8098(11)
_cell_angle_alpha                90
_cell_angle_beta                 98.7720(10)
_cell_angle_gamma                90
_cell_volume                     6141.9(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9971
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      25.566
_cell_measurement_theta_min      2.181
_shelx_estimated_absorpt_T_max   0.734
_shelx_estimated_absorpt_T_min   0.713
_exptl_absorpt_coefficient_mu    1.650
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5074
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0960 before and 0.0602 after correction.
The Ratio of minimum to maximum transmission is 0.6805.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light black'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.212
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2280
_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  0.0631
_diffrn_reflns_av_unetI/netI     0.0563
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            71263
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.493
_diffrn_reflns_theta_min         1.335
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10077
_reflns_number_total             14042
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.236
_refine_diff_density_min         -0.661
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     669
_refine_ls_number_reflns         14042
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0590
_refine_ls_R_factor_gt           0.0360
_refine_ls_restrained_S_all      1.008
_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)+(0.0356P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0762
_refine_ls_wR_factor_ref         0.0825
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.021
3.a Ternary CH refined with riding coordinates:
 C20(H20), C19(H19)
3.b Aromatic/amide H refined with riding coordinates:
 C37(H37), C35(H35), C1(H1), C38(H38), C58(H58), C31(H31), C3(H3), C65(H65),
 C2(H2), C52(H52), C39(H39), C11(H11), C53(H53), C61(H61), C13(H13), C7(H7),
 C64(H64), C34(H34), C8(H8), C25(H25), C32(H32), C57(H57), C48(H48), C33(H33),
 C42(H42), C29(H29), C62(H62), C9(H9), C46(H46), C55(H55), C17(H17), C51(H51),
 C10(H10), C44(H44), C45(H45), C56(H56), C26(H26), C15(H15), C49(H49), C43(H43),
  C16(H16), C50(H50), C14(H14), C27(H27), C28(H28)
3.c Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C66(H66A,H66B,H66C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Lu1 Lu 0.29902(2) 0.41113(2) 0.67865(2) 0.03435(5) Uani 1 1 d . . . . .
N3 N 0.41179(18) 0.33924(12) 0.75912(9) 0.0328(6) Uani 1 1 d . . . . .
N1 N 0.42798(19) 0.36257(13) 0.64150(10) 0.0384(6) Uani 1 1 d . . . . .
N4 N 0.2895(2) 0.53108(13) 0.67840(11) 0.0441(7) Uani 1 1 d . . . . .
N5 N 0.2232(2) 0.43840(14) 0.59296(10) 0.0403(6) Uani 1 1 d . . . . .
C18 C 0.3333(2) 0.36888(16) 0.78530(12) 0.0349(7) Uani 1 1 d . . . . .
C5 C 0.2401(2) 0.32904(16) 0.80077(13) 0.0397(7) Uani 1 1 d . . . . .
N6 N 0.1603(2) 0.38935(13) 0.55987(11) 0.0437(7) Uani 1 1 d . . . . .
N2 N 0.1955(2) 0.32315(13) 0.69903(11) 0.0425(6) Uani 1 1 d . . . . .
C30 C 0.6198(2) 0.45233(16) 0.71095(14) 0.0404(8) Uani 1 1 d . . . . .
C22 C 0.4203(2) 0.26571(14) 0.74550(12) 0.0387(7) Uani 1 1 d . . . . .
H22A H 0.356473 0.250999 0.723302 0.058 Uiso 1 1 calc GR . . . .
H22B H 0.431616 0.239183 0.778488 0.058 Uiso 1 1 calc GR . . . .
H22C H 0.478413 0.259243 0.725883 0.058 Uiso 1 1 calc GR . . . .
C21 C 0.4831(2) 0.39016(15) 0.74925(12) 0.0335(7) Uani 1 1 d . . . . .
C36 C 0.5314(2) 0.34729(15) 0.66335(12) 0.0366(7) Uani 1 1 d . . . . .
C23 C 0.5757(2) 0.37911(16) 0.71820(13) 0.0363(7) Uani 1 1 d . . . . .
C4 C 0.1905(2) 0.29149(16) 0.74892(13) 0.0391(7) Uani 1 1 d . . . . .
C12 C 0.1617(3) 0.38041(18) 0.81983(15) 0.0486(9) Uani 1 1 d . . . . .
O1 O 0.2460(2) 0.67354(16) 0.86893(12) 0.0874(9) Uani 1 1 d . U . . .
C20 C 0.4476(2) 0.45060(16) 0.76818(12) 0.0386(7) Uani 1 1 d . . . . .
H20 H 0.486423 0.494076 0.771488 0.046 Uiso 1 1 calc R . . . .
C59 C 0.2749(3) 0.48091(17) 0.56232(14) 0.0434(8) Uani 1 1 d . . . . .
C6 C 0.2773(3) 0.28039(16) 0.84881(13) 0.0412(8) Uani 1 1 d . . . . .
C37 C 0.5742(3) 0.30475(16) 0.62848(13) 0.0448(8) Uani 1 1 d . . . . .
H37 H 0.642221 0.287136 0.633774 0.054 Uiso 1 1 calc R . . . .
C60 C 0.2764(3) 0.57069(15) 0.72586(14) 0.0442(8) Uani 1 1 d . . . . .
C47 C 0.0094(2) 0.44655(18) 0.59000(14) 0.0468(8) Uani 1 1 d . . . . .
C35 C 0.5901(3) 0.48973(17) 0.66432(15) 0.0498(9) Uani 1 1 d . . . . .
H35 H 0.548598 0.469529 0.634538 0.060 Uiso 1 1 calc R . . . .
C19 C 0.3548(2) 0.43693(17) 0.79034(12) 0.0389(7) Uani 1 1 d . . . . .
H19 H 0.319301 0.469484 0.811529 0.047 Uiso 1 1 calc R . . . .
C1 C 0.1485(3) 0.27688(18) 0.66060(14) 0.0524(9) Uani 1 1 d . . . . .
H1 H 0.140834 0.283713 0.623108 0.063 Uiso 1 1 calc R . . . .
C38 C 0.4966(3) 0.29283(18) 0.58354(14) 0.0500(9) Uani 1 1 d . . . . .
H38 H 0.503158 0.265807 0.553339 0.060 Uiso 1 1 calc R . . . .
C40 C 0.0608(3) 0.39220(16) 0.56088(13) 0.0427(8) Uani 1 1 d . . . . .
C58 C 0.2697(3) 0.47333(19) 0.50501(15) 0.0553(9) Uani 1 1 d . . . . .
H58 H 0.227287 0.439026 0.487235 0.066 Uiso 1 1 calc R . . . .
C24 C 0.6641(3) 0.33493(16) 0.74986(14) 0.0443(8) Uani 1 1 d . . . . .
C31 C 0.6840(3) 0.48322(18) 0.75438(16) 0.0532(9) Uani 1 1 d . . . . .
H31 H 0.706925 0.458050 0.785800 0.064 Uiso 1 1 calc R . . . .
C41 C -0.0030(3) 0.33839(18) 0.52917(14) 0.0498(9) Uani 1 1 d . . . . .
C3 C 0.1404(3) 0.22967(17) 0.74143(14) 0.0489(9) Uani 1 1 d . . . . .
H3 H 0.126027 0.199722 0.768543 0.059 Uiso 1 1 calc R . . . .
C65 C 0.1835(3) 0.56559(19) 0.74588(16) 0.0546(9) Uani 1 1 d . . . . .
H65 H 0.129251 0.539002 0.727506 0.065 Uiso 1 1 calc R . . . .
C2 C 0.1148(3) 0.22003(19) 0.68475(15) 0.0594(10) Uani 1 1 d . . . . .
H2 H 0.081261 0.182088 0.667172 0.071 Uiso 1 1 calc R . . . .
C54 C 0.3325(3) 0.53877(17) 0.58635(14) 0.0474(8) Uani 1 1 d . . . . .
C52 C 0.0242(3) 0.51538(18) 0.57865(15) 0.0524(9) Uani 1 1 d . . . . .
H52 H 0.064726 0.527640 0.552186 0.063 Uiso 1 1 calc R . . . .
C39 C 0.4101(3) 0.32804(17) 0.59230(13) 0.0449(8) Uani 1 1 d . . . . .
H39 H 0.346884 0.328893 0.568395 0.054 Uiso 1 1 calc R . . . .
C11 C 0.2038(3) 0.24087(19) 0.87101(14) 0.0560(10) Uani 1 1 d . . . . .
H11 H 0.133112 0.242264 0.855779 0.067 Uiso 1 1 calc R . . . .
C53 C 0.3260(3) 0.56308(18) 0.63963(15) 0.0502(9) Uani 1 1 d . . . . .
H53 H 0.350947 0.607299 0.647622 0.060 Uiso 1 1 calc R . . . .
C61 C 0.3567(3) 0.61090(17) 0.75324(15) 0.0528(9) Uani 1 1 d . . . . .
H61 H 0.419513 0.615508 0.739278 0.063 Uiso 1 1 calc R . . . .
C13 C 0.0687(3) 0.3968(2) 0.78789(19) 0.0675(12) Uani 1 1 d . . . . .
H13 H 0.052602 0.377237 0.753425 0.081 Uiso 1 1 calc R . . . .
C7 C 0.3805(3) 0.27860(18) 0.87432(13) 0.0493(9) Uani 1 1 d . . . . .
H7 H 0.430423 0.305541 0.860868 0.059 Uiso 1 1 calc R . . . .
C64 C 0.1688(3) 0.59997(19) 0.79382(17) 0.0618(11) Uani 1 1 d . . . . .
H64 H 0.105235 0.596743 0.807211 0.074 Uiso 1 1 calc R . . . .
C34 C 0.6217(3) 0.5579(2) 0.66136(19) 0.0641(11) Uani 1 1 d . . . . .
H34 H 0.601621 0.582691 0.629457 0.077 Uiso 1 1 calc R . . . .
C63 C 0.2505(3) 0.63867(19) 0.82074(16) 0.0590(10) Uani 1 1 d . . . . .
C8 C 0.4114(3) 0.23720(19) 0.91991(15) 0.0612(10) Uani 1 1 d . . . . .
H8 H 0.481373 0.236650 0.936459 0.073 Uiso 1 1 calc R . . . .
C25 C 0.7561(3) 0.32407(18) 0.72822(17) 0.0571(10) Uani 1 1 d . . . . .
H25 H 0.763081 0.343785 0.694824 0.069 Uiso 1 1 calc R . . . .
C32 C 0.7144(3) 0.5519(2) 0.75117(19) 0.0656(11) Uani 1 1 d . . . . .
H32 H 0.756569 0.572471 0.780546 0.079 Uiso 1 1 calc R . . . .
C57 C 0.3248(3) 0.5146(2) 0.47529(17) 0.0705(12) Uani 1 1 d . . . . .
H57 H 0.320492 0.507238 0.437986 0.085 Uiso 1 1 calc R . . . .
C48 C -0.0539(3) 0.4292(2) 0.62847(18) 0.0659(11) Uani 1 1 d . . . . .
H48 H -0.065754 0.383387 0.636025 0.079 Uiso 1 1 calc R . . . .
C33 C 0.6820(3) 0.5886(2) 0.7049(2) 0.0682(12) Uani 1 1 d . . . . .
H33 H 0.700971 0.634508 0.702856 0.082 Uiso 1 1 calc R . . . .
C42 C 0.0445(3) 0.2806(2) 0.51113(15) 0.0672(11) Uani 1 1 d . . . . .
H42 H 0.116696 0.274807 0.520797 0.081 Uiso 1 1 calc R . . . .
C29 C 0.6577(3) 0.30709(19) 0.80023(15) 0.0574(10) Uani 1 1 d . . . . .
H29 H 0.598332 0.315360 0.816484 0.069 Uiso 1 1 calc R . . . .
C62 C 0.3443(3) 0.64390(19) 0.80068(16) 0.0611(10) Uani 1 1 d . . . . .
H62 H 0.399212 0.669766 0.819266 0.073 Uiso 1 1 calc R . . . .
C9 C 0.3384(4) 0.1974(2) 0.94020(15) 0.0685(12) Uani 1 1 d . . . . .
H9 H 0.358609 0.169243 0.970268 0.082 Uiso 1 1 calc R . . . .
C46 C -0.1110(3) 0.3453(2) 0.51479(17) 0.0708(12) Uani 1 1 d . . . . .
H46 H -0.145415 0.383094 0.526714 0.085 Uiso 1 1 calc R . . . .
C55 C 0.3870(3) 0.5800(2) 0.55349(18) 0.0651(11) Uani 1 1 d . . . . .
H55 H 0.424754 0.617570 0.569258 0.078 Uiso 1 1 calc R . . . .
C17 C 0.1840(3) 0.4092(2) 0.87117(17) 0.0675(11) Uani 1 1 d . . . . .
H17 H 0.246752 0.398715 0.893594 0.081 Uiso 1 1 calc R . . . .
C51 C -0.0213(3) 0.5655(2) 0.60661(19) 0.0696(12) Uani 1 1 d . . . . .
H51 H -0.010193 0.611559 0.599440 0.084 Uiso 1 1 calc R . . . .
C10 C 0.2368(4) 0.1993(2) 0.91608(16) 0.0685(12) Uani 1 1 d . . . . .
H10 H 0.187601 0.172232 0.929973 0.082 Uiso 1 1 calc R . . . .
C44 C -0.1181(5) 0.2394(3) 0.4653(2) 0.104(2) Uani 1 1 d . . . . .
H44 H -0.156863 0.206435 0.443782 0.125 Uiso 1 1 calc R . . . .
C45 C -0.1680(4) 0.2953(3) 0.4823(2) 0.0962(17) Uani 1 1 d . . . . .
H45 H -0.240349 0.300193 0.472221 0.115 Uiso 1 1 calc R . . . .
C56 C 0.3868(4) 0.5673(2) 0.4995(2) 0.0774(13) Uani 1 1 d . . . . .
H56 H 0.427644 0.593506 0.479410 0.093 Uiso 1 1 calc R . . . .
C26 C 0.8373(3) 0.2849(2) 0.7548(2) 0.0779(14) Uani 1 1 d . . . . .
H26 H 0.898111 0.278473 0.739416 0.093 Uiso 1 1 calc R . . . .
C15 C 0.0183(4) 0.4693(3) 0.8567(3) 0.1003(18) Uani 1 1 d . . . . .
H15 H -0.030552 0.497960 0.869349 0.120 Uiso 1 1 calc R . . . .
C49 C -0.0993(3) 0.4808(3) 0.65558(18) 0.0780(13) Uani 1 1 d . . . . .
H49 H -0.141776 0.469353 0.681417 0.094 Uiso 1 1 calc R . . . .
C43 C -0.0126(5) 0.2313(2) 0.47920(18) 0.0908(16) Uani 1 1 d . . . . .
H43 H 0.020933 0.193059 0.467406 0.109 Uiso 1 1 calc R . . . .
C16 C 0.1118(5) 0.4542(3) 0.8893(2) 0.0913(15) Uani 1 1 d . . . . .
H16 H 0.127283 0.474086 0.923717 0.110 Uiso 1 1 calc R . . . .
C50 C -0.0825(3) 0.5478(3) 0.64477(19) 0.0746(12) Uani 1 1 d . . . . .
H50 H -0.112868 0.581877 0.663500 0.089 Uiso 1 1 calc R . . . .
C14 C -0.0023(4) 0.4419(3) 0.8057(3) 0.0956(16) Uani 1 1 d . . . . .
H14 H -0.063936 0.453482 0.782856 0.115 Uiso 1 1 calc R . . . .
C27 C 0.8281(4) 0.2556(2) 0.8040(2) 0.0930(17) Uani 1 1 d . . . . .
H27 H 0.881964 0.228145 0.821696 0.112 Uiso 1 1 calc R . . . .
C28 C 0.7387(4) 0.2667(2) 0.82729(18) 0.0812(14) Uani 1 1 d . . . . .
H28 H 0.732622 0.247347 0.860925 0.097 Uiso 1 1 calc R . . . .
C66 C 0.1517(4) 0.6713(3) 0.8909(2) 0.129(2) Uani 1 1 d . . . . .
H66A H 0.096387 0.692070 0.865790 0.193 Uiso 1 1 calc GR . . . .
H66B H 0.160313 0.695927 0.924800 0.193 Uiso 1 1 calc GR . . . .
H66C H 0.133836 0.624422 0.897090 0.193 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Lu1 N3 2.677(2) . ?
Lu1 N1 2.227(2) . ?
Lu1 N4 2.340(3) . ?
Lu1 N5 2.263(3) . ?
Lu1 C18 2.742(3) . ?
Lu1 N2 2.274(3) . ?
Lu1 C21 2.752(3) . ?
Lu1 C20 2.807(3) . ?
Lu1 C19 2.800(3) . ?
N3 C18 1.405(4) . ?
N3 C22 1.480(4) . ?
N3 C21 1.398(4) . ?
N1 C36 1.389(4) . ?
N1 C39 1.382(4) . ?
N4 C60 1.439(4) . ?
N4 C53 1.293(4) . ?
N5 N6 1.428(4) . ?
N5 C59 1.364(4) . ?
C18 C5 1.526(4) . ?
C18 C19 1.356(4) . ?
C5 C4 1.532(4) . ?
C5 C12 1.544(5) . ?
C5 C6 1.541(4) . ?
N6 C40 1.285(4) . ?
N2 C4 1.393(4) . ?
N2 C1 1.382(4) . ?
C30 C23 1.555(4) . ?
C30 C35 1.371(4) . ?
C30 C31 1.391(4) . ?
C21 C23 1.529(4) . ?
C21 C20 1.371(4) . ?
C36 C23 1.525(4) . ?
C36 C37 1.372(4) . ?
C23 C24 1.541(4) . ?
C4 C3 1.365(4) . ?
C12 C13 1.368(5) . ?
C12 C17 1.381(5) . ?
O1 C63 1.384(4) . ?
O1 C66 1.404(5) . ?
C20 C19 1.413(4) . ?
C59 C58 1.421(5) . ?
C59 C54 1.428(5) . ?
C6 C11 1.396(4) . ?
C6 C7 1.380(4) . ?
C37 C38 1.398(4) . ?
C60 C65 1.366(5) . ?
C60 C61 1.388(5) . ?
C47 C40 1.492(5) . ?
C47 C52 1.389(5) . ?
C47 C48 1.387(5) . ?
C35 C34 1.394(5) . ?
C1 C2 1.361(5) . ?
C38 C39 1.352(4) . ?
C40 C41 1.481(5) . ?
C58 C57 1.361(5) . ?
C24 C25 1.388(5) . ?
C24 C29 1.376(5) . ?
C31 C32 1.400(5) . ?
C41 C42 1.387(5) . ?
C41 C46 1.386(5) . ?
C3 C2 1.407(5) . ?
C65 C64 1.403(5) . ?
C54 C53 1.419(5) . ?
C54 C55 1.406(5) . ?
C52 C51 1.378(5) . ?
C11 C10 1.393(5) . ?
C61 C62 1.372(5) . ?
C13 C14 1.387(6) . ?
C7 C8 1.397(5) . ?
C64 C63 1.380(5) . ?
C34 C33 1.367(6) . ?
C63 C62 1.378(5) . ?
C8 C9 1.372(5) . ?
C25 C26 1.377(5) . ?
C32 C33 1.363(6) . ?
C57 C56 1.380(6) . ?
C48 C49 1.387(6) . ?
C42 C43 1.381(5) . ?
C29 C28 1.394(6) . ?
C9 C10 1.352(6) . ?
C46 C45 1.399(6) . ?
C55 C56 1.361(6) . ?
C17 C16 1.401(6) . ?
C51 C50 1.365(6) . ?
C44 C45 1.363(7) . ?
C44 C43 1.358(7) . ?
C26 C27 1.369(7) . ?
C15 C16 1.376(7) . ?
C15 C14 1.360(7) . ?
C49 C50 1.356(6) . ?
C27 C28 1.379(6) . ?

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 Lu1 C18 30.02(8) . . ?
N3 Lu1 C21 29.79(7) . . ?
N3 Lu1 C20 47.73(8) . . ?
N3 Lu1 C19 47.77(8) . . ?
N1 Lu1 N3 74.55(8) . . ?
N1 Lu1 N4 117.72(9) . . ?
N1 Lu1 N5 87.27(9) . . ?
N1 Lu1 C18 104.58(9) . . ?
N1 Lu1 N2 105.67(9) . . ?
N1 Lu1 C21 65.04(9) . . ?
N1 Lu1 C20 89.08(9) . . ?
N1 Lu1 C19 113.03(9) . . ?
N4 Lu1 N3 123.13(8) . . ?
N4 Lu1 C18 107.63(9) . . ?
N4 Lu1 C21 100.92(9) . . ?
N4 Lu1 C20 75.97(9) . . ?
N4 Lu1 C19 80.14(9) . . ?
N5 Lu1 N3 158.48(8) . . ?
N5 Lu1 N4 75.42(9) . . ?
N5 Lu1 C18 163.74(9) . . ?
N5 Lu1 N2 101.70(9) . . ?
N5 Lu1 C21 146.98(9) . . ?
N5 Lu1 C20 145.37(10) . . ?
N5 Lu1 C19 153.68(10) . . ?
C18 Lu1 C21 49.08(9) . . ?
C18 Lu1 C20 47.84(9) . . ?
C18 Lu1 C19 28.30(9) . . ?
N2 Lu1 N3 73.07(8) . . ?
N2 Lu1 N4 136.14(9) . . ?
N2 Lu1 C18 64.70(9) . . ?
N2 Lu1 C21 102.86(9) . . ?
N2 Lu1 C20 112.42(9) . . ?
N2 Lu1 C19 89.17(9) . . ?
C21 Lu1 C20 28.53(8) . . ?
C21 Lu1 C19 48.01(9) . . ?
C19 Lu1 C20 29.20(9) . . ?
C18 N3 Lu1 77.53(15) . . ?
C18 N3 C22 125.9(2) . . ?
C22 N3 Lu1 112.75(17) . . ?
C21 N3 Lu1 78.07(16) . . ?
C21 N3 C18 109.0(2) . . ?
C21 N3 C22 125.0(2) . . ?
C36 N1 Lu1 131.2(2) . . ?
C39 N1 Lu1 122.5(2) . . ?
C39 N1 C36 105.1(2) . . ?
C60 N4 Lu1 123.1(2) . . ?
C53 N4 Lu1 117.3(2) . . ?
C53 N4 C60 116.8(3) . . ?
N6 N5 Lu1 120.55(19) . . ?
C59 N5 Lu1 119.3(2) . . ?
C59 N5 N6 111.6(3) . . ?
N3 C18 Lu1 72.44(15) . . ?
N3 C18 C5 123.7(3) . . ?
C5 C18 Lu1 112.25(18) . . ?
C19 C18 Lu1 78.24(18) . . ?
C19 C18 N3 107.1(3) . . ?
C19 C18 C5 129.1(3) . . ?
C18 C5 C4 105.9(2) . . ?
C18 C5 C12 108.8(3) . . ?
C18 C5 C6 110.1(2) . . ?
C4 C5 C12 111.1(3) . . ?
C4 C5 C6 113.3(3) . . ?
C6 C5 C12 107.6(3) . . ?
C40 N6 N5 116.0(3) . . ?
C4 N2 Lu1 129.7(2) . . ?
C1 N2 Lu1 123.2(2) . . ?
C1 N2 C4 104.5(3) . . ?
C35 C30 C23 121.7(3) . . ?
C35 C30 C31 118.7(3) . . ?
C31 C30 C23 119.4(3) . . ?
N3 C21 Lu1 72.14(15) . . ?
N3 C21 C23 124.8(3) . . ?
C23 C21 Lu1 111.13(19) . . ?
C20 C21 Lu1 77.98(17) . . ?
C20 C21 N3 106.8(3) . . ?
C20 C21 C23 128.2(3) . . ?
N1 C36 C23 117.8(3) . . ?
C37 C36 N1 109.6(3) . . ?
C37 C36 C23 132.6(3) . . ?
C21 C23 C30 104.7(2) . . ?
C21 C23 C24 113.1(3) . . ?
C36 C23 C30 111.3(2) . . ?
C36 C23 C21 107.0(2) . . ?
C36 C23 C24 112.0(3) . . ?
C24 C23 C30 108.6(2) . . ?
N2 C4 C5 117.7(3) . . ?
C3 C4 C5 131.5(3) . . ?
C3 C4 N2 110.8(3) . . ?
C13 C12 C5 121.8(3) . . ?
C13 C12 C17 118.7(4) . . ?
C17 C12 C5 119.5(3) . . ?
C63 O1 C66 118.2(4) . . ?
C21 C20 Lu1 73.48(17) . . ?
C21 C20 C19 108.4(3) . . ?
C19 C20 Lu1 75.11(17) . . ?
N5 C59 C58 122.8(3) . . ?
N5 C59 C54 120.8(3) . . ?
C58 C59 C54 116.2(3) . . ?
C11 C6 C5 119.7(3) . . ?
C7 C6 C5 122.3(3) . . ?
C7 C6 C11 117.8(3) . . ?
C36 C37 C38 107.3(3) . . ?
C65 C60 N4 118.4(3) . . ?
C65 C60 C61 119.3(3) . . ?
C61 C60 N4 122.2(3) . . ?
C52 C47 C40 120.2(3) . . ?
C48 C47 C40 120.7(3) . . ?
C48 C47 C52 119.1(3) . . ?
C30 C35 C34 120.3(4) . . ?
C18 C19 Lu1 73.46(17) . . ?
C18 C19 C20 108.7(3) . . ?
C20 C19 Lu1 75.69(17) . . ?
C2 C1 N2 111.2(3) . . ?
C39 C38 C37 107.0(3) . . ?
N6 C40 C47 123.8(3) . . ?
N6 C40 C41 115.6(3) . . ?
C41 C40 C47 120.6(3) . . ?
C57 C58 C59 122.1(4) . . ?
C25 C24 C23 119.5(3) . . ?
C29 C24 C23 122.8(3) . . ?
C29 C24 C25 117.6(3) . . ?
C30 C31 C32 120.5(4) . . ?
C42 C41 C40 120.7(3) . . ?
C46 C41 C40 121.3(4) . . ?
C46 C41 C42 117.9(4) . . ?
C4 C3 C2 106.7(3) . . ?
C60 C65 C64 120.8(3) . . ?
C1 C2 C3 106.8(3) . . ?
C53 C54 C59 123.5(3) . . ?
C55 C54 C59 118.8(3) . . ?
C55 C54 C53 117.0(3) . . ?
C51 C52 C47 120.0(4) . . ?
C38 C39 N1 111.0(3) . . ?
C10 C11 C6 119.7(4) . . ?
N4 C53 C54 127.7(3) . . ?
C62 C61 C60 120.6(4) . . ?
C12 C13 C14 121.5(4) . . ?
C6 C7 C8 121.4(3) . . ?
C63 C64 C65 118.7(4) . . ?
C33 C34 C35 120.7(4) . . ?
C64 C63 O1 123.9(4) . . ?
C62 C63 O1 115.5(4) . . ?
C62 C63 C64 120.6(4) . . ?
C9 C8 C7 119.8(4) . . ?
C26 C25 C24 121.8(4) . . ?
C33 C32 C31 119.8(4) . . ?
C58 C57 C56 121.2(4) . . ?
C49 C48 C47 119.5(4) . . ?
C32 C33 C34 119.9(4) . . ?
C43 C42 C41 121.9(4) . . ?
C24 C29 C28 121.1(4) . . ?
C61 C62 C63 119.9(4) . . ?
C10 C9 C8 119.4(4) . . ?
C41 C46 C45 119.8(4) . . ?
C56 C55 C54 122.6(4) . . ?
C12 C17 C16 119.8(4) . . ?
C50 C51 C52 120.2(4) . . ?
C9 C10 C11 121.8(4) . . ?
C43 C44 C45 120.9(5) . . ?
C44 C45 C46 120.3(5) . . ?
C55 C56 C57 118.6(4) . . ?
C27 C26 C25 119.7(4) . . ?
C14 C15 C16 119.5(5) . . ?
C50 C49 C48 120.6(4) . . ?
C44 C43 C42 119.2(5) . . ?
C15 C16 C17 120.5(5) . . ?
C49 C50 C51 120.5(4) . . ?
C15 C14 C13 120.1(5) . . ?
C26 C27 C28 119.9(4) . . ?
C27 C28 C29 119.8(4) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.245 0.000 0.500 673.9 134.2 ?
2 -0.968 0.500 0.000 673.9 134.2 ?

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

data_2e
_database_code_depnum_ccdc_archive 'CCDC 2192991'
loop_
_audit_author_name
_audit_author_address
'Dianjun Guo'
;Anhui Normal University
China
;
_audit_update_record             
;
2022-08-13 deposited with the CCDC.	2023-07-19 downloaded from the CCDC.
;
_audit_creation_date             2022-03-30
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C65 H50 F N6 Y'
_chemical_formula_sum            'C65 H50 F N6 Y'
_chemical_formula_weight         1023.02
_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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   17.2922(10)
_cell_length_b                   20.3976(11)
_cell_length_c                   17.3327(10)
_cell_angle_alpha                90
_cell_angle_beta                 91.7460(10)
_cell_angle_gamma                90
_cell_volume                     6110.7(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6356
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      19.060
_cell_measurement_theta_min      2.317
_shelx_estimated_absorpt_T_max   0.825
_shelx_estimated_absorpt_T_min   0.810
_exptl_absorpt_coefficient_mu    0.998
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5532
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0855 before and 0.0572 after correction.
The Ratio of minimum to maximum transmission is 0.7420.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.112
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2120
_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  0.1547
_diffrn_reflns_av_unetI/netI     0.1467
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            71142
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.469
_diffrn_reflns_theta_min         1.542
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6252
_reflns_number_total             13945
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.232
_refine_diff_density_min         -0.326
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.916
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     659
_refine_ls_number_reflns         13945
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1550
_refine_ls_R_factor_gt           0.0603
_refine_ls_restrained_S_all      0.916
_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)+(0.0622P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1205
_refine_ls_wR_factor_ref         0.1494
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C19(H19), C20(H20)
2.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C2(H2), C3(H3), C1(H1), C29(H29), C11(H11), C13(H13), C37(H37),
 C39(H39), C8(H8), C25(H25), C58(H58), C48(H48), C16(H16), C55(H55), C35(H35),
 C17(H17), C31(H31), C28(H28), C26(H26), C15(H15), C38(H38), C10(H10), C53(H53),
  C49(H49), C27(H27), C43(H43), C61(H61), C14(H14), C46(H46), C52(H52),
 C42(H42), C9(H9), C56(H56), C65(H65), C50(H50), C63(H63), C44(H44), C64(H64),
 C62(H62), C34(H34), C32(H32), C33(H33), C51(H51), C45(H45)
2.c Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Y1 Y 0.49990(2) 0.77875(2) 0.71638(2) 0.04037(12) Uani 1 1 d . . . . .
N2 N 0.40182(16) 0.84680(14) 0.75513(16) 0.0417(7) Uani 1 1 d . . . . .
F1 F 0.83979(14) 0.75297(15) 0.90252(17) 0.0998(9) Uani 1 1 d . . . . .
N5 N 0.57197(17) 0.75928(14) 0.82845(17) 0.0440(8) Uani 1 1 d . . . . .
N6 N 0.56671(17) 0.80234(14) 0.89314(18) 0.0463(8) Uani 1 1 d . . . . .
N3 N 0.44491(15) 0.84281(13) 0.58796(15) 0.0365(7) Uani 1 1 d . . . . .
N1 N 0.59641(16) 0.84653(15) 0.67977(18) 0.0474(8) Uani 1 1 d . . . . .
C4 C 0.3347(2) 0.86710(17) 0.7158(2) 0.0389(9) Uani 1 1 d . . . . .
C7 C 0.2807(2) 0.88604(18) 0.5118(2) 0.0540(11) Uani 1 1 d . . . . .
H7 H 0.326890 0.869275 0.494100 0.065 Uiso 1 1 calc R U . . .
C40 C 0.5121(2) 0.78775(19) 0.9384(2) 0.0447(9) Uani 1 1 d . . . . .
N4 N 0.5261(2) 0.66319(15) 0.71809(17) 0.0515(8) Uani 1 1 d . . . . .
C6 C 0.2602(2) 0.87285(17) 0.5862(2) 0.0438(9) Uani 1 1 d . . . . .
C19 C 0.4033(2) 0.73978(18) 0.5921(2) 0.0412(9) Uani 1 1 d . . . . .
H19 H 0.368603 0.701811 0.591873 0.049 Uiso 1 1 calc R U . . .
C2 C 0.3497(2) 0.93266(19) 0.8173(2) 0.0545(11) Uani 1 1 d . . . . .
H2 H 0.342278 0.965495 0.853521 0.065 Uiso 1 1 calc R U . . .
C47 C 0.4629(2) 0.7284(2) 0.9322(2) 0.0484(10) Uani 1 1 d . . . . .
C18 C 0.3818(2) 0.80361(17) 0.60664(19) 0.0376(9) Uani 1 1 d . . . . .
C21 C 0.5036(2) 0.80374(17) 0.5597(2) 0.0399(9) Uani 1 1 d . . . . .
C3 C 0.3020(2) 0.91874(18) 0.7531(2) 0.0493(10) Uani 1 1 d . . . . .
H3 H 0.256553 0.940434 0.738427 0.059 Uiso 1 1 calc R U . . .
C20 C 0.4792(2) 0.74016(18) 0.5637(2) 0.0433(9) Uani 1 1 d . . . . .
H20 H 0.504725 0.702666 0.539983 0.052 Uiso 1 1 calc R U . . .
C23 C 0.5817(2) 0.83098(17) 0.5377(2) 0.0428(9) Uani 1 1 d . . . . .
C1 C 0.4088(2) 0.88921(18) 0.8167(2) 0.0473(10) Uani 1 1 d . . . . .
H1 H 0.449234 0.888168 0.853341 0.057 Uiso 1 1 calc R U . . .
C5 C 0.30850(19) 0.82943(17) 0.6427(2) 0.0412(9) Uani 1 1 d . . . . .
C59 C 0.6447(2) 0.73493(18) 0.8216(2) 0.0462(10) Uani 1 1 d . . . . .
C29 C 0.6423(2) 0.90223(18) 0.4367(2) 0.0531(11) Uani 1 1 d . . . . .
H29 H 0.688930 0.897463 0.464247 0.064 Uiso 1 1 calc R U . . .
C41 C 0.4987(2) 0.8338(2) 1.0032(2) 0.0510(10) Uani 1 1 d . . . . .
C11 C 0.1886(2) 0.89605(19) 0.6092(2) 0.0572(11) Uani 1 1 d . . . . .
H11 H 0.172062 0.886127 0.658366 0.069 Uiso 1 1 calc R U . . .
C36 C 0.6129(2) 0.87012(19) 0.6069(2) 0.0482(10) Uani 1 1 d . . . . .
C24 C 0.5755(2) 0.87292(17) 0.4638(2) 0.0450(9) Uani 1 1 d . . . . .
C13 C 0.2438(2) 0.7517(2) 0.7362(2) 0.0579(11) Uani 1 1 d . . . . .
H13 H 0.267021 0.774657 0.777065 0.069 Uiso 1 1 calc R U . . .
C12 C 0.25753(19) 0.77009(17) 0.6614(2) 0.0427(9) Uani 1 1 d . . . . .
C30 C 0.6344(2) 0.77144(18) 0.5191(2) 0.0502(10) Uani 1 1 d . . . . .
C37 C 0.6534(2) 0.9276(2) 0.6127(3) 0.0699(13) Uani 1 1 d . . . . .
H37 H 0.670839 0.953212 0.572405 0.084 Uiso 1 1 calc R U . . .
C39 C 0.6290(2) 0.8905(2) 0.7306(3) 0.0632(12) Uani 1 1 d . . . . .
H39 H 0.627709 0.887090 0.784037 0.076 Uiso 1 1 calc R U . . .
C22 C 0.4473(2) 0.91464(16) 0.5951(2) 0.0446(9) Uani 1 1 d . . . . .
H22A H 0.398063 0.930266 0.611583 0.067 Uiso 1 1 calc R U . . .
H22B H 0.458438 0.933652 0.546040 0.067 Uiso 1 1 calc R U . . .
H22C H 0.486828 0.926882 0.632433 0.067 Uiso 1 1 calc R U . . .
C8 C 0.2343(3) 0.9236(2) 0.4623(3) 0.0634(12) Uani 1 1 d . . . . .
H8 H 0.249724 0.932685 0.412436 0.076 Uiso 1 1 calc R U . . .
C25 C 0.5084(2) 0.87901(19) 0.4194(2) 0.0538(10) Uani 1 1 d . . . . .
H25 H 0.463793 0.858030 0.435066 0.065 Uiso 1 1 calc R U . . .
C58 C 0.7088(2) 0.7561(2) 0.8688(2) 0.0554(11) Uani 1 1 d . . . . .
H58 H 0.702181 0.787423 0.907041 0.066 Uiso 1 1 calc R U . . .
C54 C 0.6583(2) 0.6826(2) 0.7684(2) 0.0514(10) Uani 1 1 d . . . . .
C48 C 0.3837(2) 0.7337(2) 0.9224(2) 0.0573(11) Uani 1 1 d . . . . .
H48 H 0.361281 0.774982 0.916942 0.069 Uiso 1 1 calc R U . . .
C16 C 0.1760(2) 0.6813(2) 0.6162(3) 0.0682(13) Uani 1 1 d . . . . .
H16 H 0.153978 0.657378 0.575566 0.082 Uiso 1 1 calc R U . . .
C55 C 0.7346(3) 0.6582(2) 0.7632(3) 0.0713(13) Uani 1 1 d . . . . .
H55 H 0.743229 0.624015 0.729061 0.086 Uiso 1 1 calc R U . . .
C35 C 0.6921(3) 0.7511(2) 0.5699(3) 0.0722(13) Uani 1 1 d . . . . .
H35 H 0.700789 0.773203 0.616245 0.087 Uiso 1 1 calc R U . . .
C17 C 0.2225(2) 0.73467(19) 0.6018(2) 0.0559(11) Uani 1 1 d . . . . .
H17 H 0.230490 0.747083 0.551061 0.067 Uiso 1 1 calc R U . . .
C31 C 0.6233(3) 0.7377(2) 0.4509(3) 0.0691(13) Uani 1 1 d . . . . .
H31 H 0.584123 0.750647 0.416266 0.083 Uiso 1 1 calc R U . . .
C28 C 0.6396(3) 0.93851(19) 0.3688(3) 0.0613(12) Uani 1 1 d . . . . .
H28 H 0.684396 0.958252 0.351596 0.074 Uiso 1 1 calc R U . . .
C26 C 0.5058(3) 0.9154(2) 0.3523(2) 0.0632(12) Uani 1 1 d . . . . .
H26 H 0.459369 0.919634 0.324181 0.076 Uiso 1 1 calc R U . . .
C15 C 0.1626(3) 0.6640(2) 0.6910(3) 0.0785(14) Uani 1 1 d . . . . .
H15 H 0.131003 0.628322 0.701025 0.094 Uiso 1 1 calc R U . . .
C38 C 0.6634(3) 0.9399(2) 0.6920(3) 0.0794(15) Uani 1 1 d . . . . .
H38 H 0.689108 0.975558 0.714204 0.095 Uiso 1 1 calc R U . . .
C60 C 0.4734(3) 0.61387(19) 0.6909(2) 0.0566(11) Uani 1 1 d . . . . .
C10 C 0.1421(3) 0.9332(2) 0.5608(3) 0.0740(13) Uani 1 1 d . . . . .
H10 H 0.094954 0.948759 0.577569 0.089 Uiso 1 1 calc R U . . .
C53 C 0.5986(3) 0.6461(2) 0.7300(2) 0.0600(11) Uani 1 1 d . . . . .
H53 H 0.612566 0.605253 0.711117 0.072 Uiso 1 1 calc R U . . .
C49 C 0.3377(3) 0.6789(3) 0.9204(3) 0.0709(13) Uani 1 1 d . . . . .
H49 H 0.284442 0.683141 0.912732 0.085 Uiso 1 1 calc R U . . .
C27 C 0.5712(3) 0.94545(19) 0.3270(2) 0.0625(12) Uani 1 1 d . . . . .
H27 H 0.569442 0.970252 0.281952 0.075 Uiso 1 1 calc R U . . .
C43 C 0.5177(3) 0.9390(2) 1.0647(3) 0.0824(15) Uani 1 1 d . . . . .
H43 H 0.538558 0.981053 1.064135 0.099 Uiso 1 1 calc R U . . .
C61 C 0.4016(3) 0.6108(2) 0.7236(3) 0.0740(14) Uani 1 1 d . . . . .
H61 H 0.388476 0.641104 0.761155 0.089 Uiso 1 1 calc R U . . .
C14 C 0.1954(3) 0.6988(2) 0.7511(3) 0.0787(14) Uani 1 1 d . . . . .
H14 H 0.185460 0.687248 0.801719 0.094 Uiso 1 1 calc R U . . .
C46 C 0.4583(3) 0.8145(3) 1.0678(3) 0.0841(15) Uani 1 1 d . . . . .
H46 H 0.437315 0.772526 1.069548 0.101 Uiso 1 1 calc R U . . .
C52 C 0.4950(3) 0.6668(2) 0.9401(3) 0.0709(13) Uani 1 1 d . . . . .
H52 H 0.548345 0.662417 0.946336 0.085 Uiso 1 1 calc R U . . .
C42 C 0.5272(2) 0.8971(2) 1.0028(2) 0.0635(12) Uani 1 1 d . . . . .
H42 H 0.553362 0.911935 0.960022 0.076 Uiso 1 1 calc R U . . .
C9 C 0.1653(3) 0.9473(2) 0.4881(3) 0.0753(14) Uani 1 1 d . . . . .
H9 H 0.134116 0.973116 0.455710 0.090 Uiso 1 1 calc R U . . .
C57 C 0.7795(3) 0.7299(2) 0.8573(3) 0.0688(13) Uani 1 1 d . . . . .
C56 C 0.7953(3) 0.6818(3) 0.8048(3) 0.0738(14) Uani 1 1 d . . . . .
H56 H 0.845279 0.666352 0.798375 0.089 Uiso 1 1 calc R U . . .
C65 C 0.4915(3) 0.5693(2) 0.6333(3) 0.0813(15) Uani 1 1 d . . . . .
H65 H 0.538817 0.571133 0.609408 0.098 Uiso 1 1 calc R U . . .
C50 C 0.3698(3) 0.6181(3) 0.9297(3) 0.0819(15) Uani 1 1 d . . . . .
H50 H 0.338344 0.581160 0.929994 0.098 Uiso 1 1 calc R U . . .
C63 C 0.3672(4) 0.5187(3) 0.6465(4) 0.115(2) Uani 1 1 d . . . . .
H63 H 0.332063 0.486041 0.632259 0.138 Uiso 1 1 calc R U . . .
C44 C 0.4771(3) 0.9177(4) 1.1269(4) 0.102(2) Uani 1 1 d . . . . .
H44 H 0.469212 0.946018 1.167978 0.122 Uiso 1 1 calc R U . . .
C64 C 0.4372(4) 0.5222(3) 0.6127(4) 0.108(2) Uani 1 1 d . . . . .
H64 H 0.448758 0.492011 0.574516 0.130 Uiso 1 1 calc R U . . .
C62 C 0.3492(3) 0.5629(3) 0.7006(4) 0.0957(17) Uani 1 1 d . . . . .
H62 H 0.300990 0.561267 0.722876 0.115 Uiso 1 1 calc R U . . .
C34 C 0.7379(3) 0.6968(3) 0.5516(4) 0.0987(19) Uani 1 1 d . . . . .
H34 H 0.776410 0.682591 0.586374 0.118 Uiso 1 1 calc R U . . .
C32 C 0.6700(4) 0.6845(2) 0.4329(3) 0.0906(18) Uani 1 1 d . . . . .
H32 H 0.662327 0.662606 0.386210 0.109 Uiso 1 1 calc R U . . .
C33 C 0.7263(4) 0.6648(3) 0.4830(4) 0.106(2) Uani 1 1 d . . . . .
H33 H 0.757354 0.629234 0.470953 0.127 Uiso 1 1 calc R U . . .
C51 C 0.4491(3) 0.6116(2) 0.9387(3) 0.0868(16) Uani 1 1 d . . . . .
H51 H 0.471259 0.570207 0.943892 0.104 Uiso 1 1 calc R U . . .
C45 C 0.4488(3) 0.8565(4) 1.1290(3) 0.103(2) Uani 1 1 d . . . . .
H45 H 0.422627 0.842390 1.172086 0.124 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Y1 N2 2.307(3) . ?
Y1 N5 2.310(3) . ?
Y1 N3 2.727(3) . ?
Y1 N1 2.272(3) . ?
Y1 N4 2.400(3) . ?
Y1 C19 2.801(3) . ?
Y1 C18 2.794(3) . ?
Y1 C21 2.765(3) . ?
Y1 C20 2.773(4) . ?
N2 C4 1.392(4) . ?
N2 C1 1.376(4) . ?
F1 C57 1.367(5) . ?
N5 N6 1.429(4) . ?
N5 C59 1.360(4) . ?
N6 C40 1.280(4) . ?
N3 C18 1.398(4) . ?
N3 C21 1.391(4) . ?
N3 C22 1.471(4) . ?
N1 C36 1.389(4) . ?
N1 C39 1.367(5) . ?
C4 C3 1.367(5) . ?
C4 C5 1.538(5) . ?
C7 H7 0.9300 . ?
C7 C6 1.375(5) . ?
C7 C8 1.387(5) . ?
C40 C47 1.482(5) . ?
C40 C41 1.488(5) . ?
N4 C60 1.427(5) . ?
N4 C53 1.311(5) . ?
C6 C5 1.547(5) . ?
C6 C11 1.394(5) . ?
C19 H19 0.9800 . ?
C19 C18 1.379(4) . ?
C19 C20 1.415(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.394(5) . ?
C2 C1 1.354(5) . ?
C47 C48 1.379(5) . ?
C47 C52 1.379(5) . ?
C18 C5 1.525(5) . ?
C21 C20 1.366(4) . ?
C21 C23 1.519(5) . ?
C3 H3 0.9300 . ?
C20 H20 0.9800 . ?
C23 C36 1.526(5) . ?
C23 C24 1.542(5) . ?
C23 C30 1.558(5) . ?
C1 H1 0.9300 . ?
C5 C12 1.538(5) . ?
C59 C58 1.424(5) . ?
C59 C54 1.435(5) . ?
C29 H29 0.9300 . ?
C29 C24 1.394(5) . ?
C29 C28 1.389(5) . ?
C41 C46 1.394(5) . ?
C41 C42 1.384(5) . ?
C11 H11 0.9300 . ?
C11 C10 1.372(5) . ?
C36 C37 1.368(5) . ?
C24 C25 1.378(5) . ?
C13 H13 0.9300 . ?
C13 C12 1.377(5) . ?
C13 C14 1.393(5) . ?
C12 C17 1.385(5) . ?
C30 C35 1.376(6) . ?
C30 C31 1.376(6) . ?
C37 H37 0.9300 . ?
C37 C38 1.402(6) . ?
C39 H39 0.9300 . ?
C39 C38 1.356(5) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C8 H8 0.9300 . ?
C8 C9 1.375(6) . ?
C25 H25 0.9300 . ?
C25 C26 1.379(5) . ?
C58 H58 0.9300 . ?
C58 C57 1.355(5) . ?
C54 C55 1.415(5) . ?
C54 C53 1.422(5) . ?
C48 H48 0.9300 . ?
C48 C49 1.373(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.380(5) . ?
C16 C15 1.369(6) . ?
C55 H55 0.9300 . ?
C55 C56 1.345(6) . ?
C35 H35 0.9300 . ?
C35 C34 1.403(6) . ?
C17 H17 0.9300 . ?
C31 H31 0.9300 . ?
C31 C32 1.394(6) . ?
C28 H28 0.9300 . ?
C28 C27 1.376(6) . ?
C26 H26 0.9300 . ?
C26 C27 1.371(5) . ?
C15 H15 0.9300 . ?
C15 C14 1.370(6) . ?
C38 H38 0.9300 . ?
C60 C61 1.382(6) . ?
C60 C65 1.392(5) . ?
C10 H10 0.9300 . ?
C10 C9 1.365(6) . ?
C53 H53 0.9300 . ?
C49 H49 0.9300 . ?
C49 C50 1.366(6) . ?
C27 H27 0.9300 . ?
C43 H43 0.9300 . ?
C43 C42 1.385(6) . ?
C43 C44 1.376(7) . ?
C61 H61 0.9300 . ?
C61 C62 1.383(6) . ?
C14 H14 0.9300 . ?
C46 H46 0.9300 . ?
C46 C45 1.379(6) . ?
C52 H52 0.9300 . ?
C52 C51 1.378(6) . ?
C42 H42 0.9300 . ?
C9 H9 0.9300 . ?
C57 C56 1.371(6) . ?
C56 H56 0.9300 . ?
C65 H65 0.9300 . ?
C65 C64 1.383(6) . ?
C50 H50 0.9300 . ?
C50 C51 1.381(6) . ?
C63 H63 0.9300 . ?
C63 C64 1.363(7) . ?
C63 C62 1.344(7) . ?
C44 H44 0.9300 . ?
C44 C45 1.342(7) . ?
C64 H64 0.9300 . ?
C62 H62 0.9300 . ?
C34 H34 0.9300 . ?
C34 C33 1.366(8) . ?
C32 H32 0.9300 . ?
C32 C33 1.346(7) . ?
C33 H33 0.9300 . ?
C51 H51 0.9300 . ?
C45 H45 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Y1 N5 103.95(10) . . ?
N2 Y1 N3 73.04(9) . . ?
N2 Y1 N4 136.67(11) . . ?
N2 Y1 C19 88.19(10) . . ?
N2 Y1 C18 63.94(10) . . ?
N2 Y1 C21 102.36(10) . . ?
N2 Y1 C20 111.95(11) . . ?
N5 Y1 N3 159.14(9) . . ?
N5 Y1 N4 73.98(11) . . ?
N5 Y1 C19 153.11(11) . . ?
N5 Y1 C18 165.45(10) . . ?
N5 Y1 C21 146.03(10) . . ?
N5 Y1 C20 143.53(11) . . ?
N3 Y1 C19 47.40(9) . . ?
N3 Y1 C18 29.31(8) . . ?
N3 Y1 C21 29.33(8) . . ?
N3 Y1 C20 47.59(9) . . ?
N1 Y1 N2 105.53(10) . . ?
N1 Y1 N5 87.56(10) . . ?
N1 Y1 N3 73.82(9) . . ?
N1 Y1 N4 117.45(11) . . ?
N1 Y1 C19 112.55(11) . . ?
N1 Y1 C18 103.12(10) . . ?
N1 Y1 C21 64.82(11) . . ?
N1 Y1 C20 88.90(11) . . ?
N4 Y1 N3 122.80(9) . . ?
N4 Y1 C19 80.72(11) . . ?
N4 Y1 C18 108.69(11) . . ?
N4 Y1 C21 100.56(10) . . ?
N4 Y1 C20 75.64(10) . . ?
C18 Y1 C19 28.55(9) . . ?
C21 Y1 C19 47.78(10) . . ?
C21 Y1 C18 48.42(10) . . ?
C21 Y1 C20 28.56(9) . . ?
C20 Y1 C19 29.40(9) . . ?
C20 Y1 C18 48.05(10) . . ?
C4 N2 Y1 130.3(2) . . ?
C1 N2 Y1 123.8(2) . . ?
C1 N2 C4 104.2(3) . . ?
N6 N5 Y1 120.6(2) . . ?
C59 N5 Y1 117.8(2) . . ?
C59 N5 N6 111.9(3) . . ?
C40 N6 N5 113.8(3) . . ?
C18 N3 Y1 78.00(18) . . ?
C18 N3 C22 124.7(3) . . ?
C21 N3 Y1 76.85(18) . . ?
C21 N3 C18 109.7(3) . . ?
C21 N3 C22 125.6(3) . . ?
C22 N3 Y1 113.6(2) . . ?
C36 N1 Y1 129.6(2) . . ?
C39 N1 Y1 120.7(3) . . ?
C39 N1 C36 105.5(3) . . ?
N2 C4 C5 118.4(3) . . ?
C3 C4 N2 110.4(3) . . ?
C3 C4 C5 131.2(3) . . ?
C6 C7 H7 119.1 . . ?
C6 C7 C8 121.9(4) . . ?
C8 C7 H7 119.1 . . ?
N6 C40 C47 125.3(3) . . ?
N6 C40 C41 116.8(3) . . ?
C47 C40 C41 117.9(3) . . ?
C60 N4 Y1 124.7(3) . . ?
C53 N4 Y1 116.2(3) . . ?
C53 N4 C60 117.5(3) . . ?
C7 C6 C5 123.8(3) . . ?
C7 C6 C11 117.3(4) . . ?
C11 C6 C5 118.7(3) . . ?
Y1 C19 H19 125.3 . . ?
C18 C19 Y1 75.5(2) . . ?
C18 C19 H19 125.3 . . ?
C18 C19 C20 108.4(3) . . ?
C20 C19 Y1 74.2(2) . . ?
C20 C19 H19 125.3 . . ?
C3 C2 H2 126.6 . . ?
C1 C2 H2 126.6 . . ?
C1 C2 C3 106.8(3) . . ?
C48 C47 C40 120.7(4) . . ?
C52 C47 C40 120.6(4) . . ?
C52 C47 C48 118.7(4) . . ?
N3 C18 Y1 72.70(18) . . ?
N3 C18 C5 124.2(3) . . ?
C19 C18 Y1 76.0(2) . . ?
C19 C18 N3 106.3(3) . . ?
C19 C18 C5 129.3(3) . . ?
C5 C18 Y1 112.5(2) . . ?
N3 C21 Y1 73.82(18) . . ?
N3 C21 C23 122.8(3) . . ?
C20 C21 Y1 76.0(2) . . ?
C20 C21 N3 107.2(3) . . ?
C20 C21 C23 129.6(3) . . ?
C23 C21 Y1 111.2(2) . . ?
C4 C3 C2 106.9(3) . . ?
C4 C3 H3 126.5 . . ?
C2 C3 H3 126.5 . . ?
Y1 C20 H20 125.2 . . ?
C19 C20 Y1 76.4(2) . . ?
C19 C20 H20 125.2 . . ?
C21 C20 Y1 75.4(2) . . ?
C21 C20 C19 108.3(3) . . ?
C21 C20 H20 125.2 . . ?
C21 C23 C36 106.8(3) . . ?
C21 C23 C24 111.9(3) . . ?
C21 C23 C30 107.3(3) . . ?
C36 C23 C24 112.1(3) . . ?
C36 C23 C30 112.1(3) . . ?
C24 C23 C30 106.6(3) . . ?
N2 C1 H1 124.2 . . ?
C2 C1 N2 111.6(3) . . ?
C2 C1 H1 124.2 . . ?
C4 C5 C6 112.0(3) . . ?
C18 C5 C4 106.4(3) . . ?
C18 C5 C6 112.2(3) . . ?
C18 C5 C12 107.7(3) . . ?
C12 C5 C4 112.0(3) . . ?
C12 C5 C6 106.4(3) . . ?
N5 C59 C58 123.0(4) . . ?
N5 C59 C54 119.9(3) . . ?
C58 C59 C54 117.0(4) . . ?
C24 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
C28 C29 C24 120.5(4) . . ?
C46 C41 C40 121.5(4) . . ?
C42 C41 C40 121.4(4) . . ?
C42 C41 C46 117.1(4) . . ?
C6 C11 H11 119.3 . . ?
C10 C11 C6 121.4(4) . . ?
C10 C11 H11 119.3 . . ?
N1 C36 C23 117.1(3) . . ?
C37 C36 N1 110.4(4) . . ?
C37 C36 C23 132.4(4) . . ?
C29 C24 C23 118.8(4) . . ?
C25 C24 C23 123.3(3) . . ?
C25 C24 C29 117.7(4) . . ?
C12 C13 H13 119.8 . . ?
C12 C13 C14 120.5(4) . . ?
C14 C13 H13 119.8 . . ?
C13 C12 C5 122.0(3) . . ?
C13 C12 C17 118.4(4) . . ?
C17 C12 C5 119.6(3) . . ?
C35 C30 C23 121.4(4) . . ?
C31 C30 C23 120.1(4) . . ?
C31 C30 C35 118.5(4) . . ?
C36 C37 H37 127.1 . . ?
C36 C37 C38 105.8(4) . . ?
C38 C37 H37 127.1 . . ?
N1 C39 H39 124.8 . . ?
C38 C39 N1 110.4(4) . . ?
C38 C39 H39 124.8 . . ?
N3 C22 H22A 109.5 . . ?
N3 C22 H22B 109.5 . . ?
N3 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C7 C8 H8 120.5 . . ?
C9 C8 C7 118.9(4) . . ?
C9 C8 H8 120.5 . . ?
C24 C25 H25 119.2 . . ?
C24 C25 C26 121.6(4) . . ?
C26 C25 H25 119.2 . . ?
C59 C58 H58 120.4 . . ?
C57 C58 C59 119.1(4) . . ?
C57 C58 H58 120.4 . . ?
C55 C54 C59 118.3(4) . . ?
C55 C54 C53 116.9(4) . . ?
C53 C54 C59 123.9(4) . . ?
C47 C48 H48 119.6 . . ?
C49 C48 C47 120.8(4) . . ?
C49 C48 H48 119.6 . . ?
C17 C16 H16 120.3 . . ?
C15 C16 H16 120.3 . . ?
C15 C16 C17 119.4(4) . . ?
C54 C55 H55 118.2 . . ?
C56 C55 C54 123.6(4) . . ?
C56 C55 H55 118.2 . . ?
C30 C35 H35 120.1 . . ?
C30 C35 C34 119.9(5) . . ?
C34 C35 H35 120.1 . . ?
C12 C17 H17 119.3 . . ?
C16 C17 C12 121.3(4) . . ?
C16 C17 H17 119.3 . . ?
C30 C31 H31 119.5 . . ?
C30 C31 C32 121.1(5) . . ?
C32 C31 H31 119.5 . . ?
C29 C28 H28 119.8 . . ?
C27 C28 C29 120.5(4) . . ?
C27 C28 H28 119.8 . . ?
C25 C26 H26 119.9 . . ?
C27 C26 C25 120.3(4) . . ?
C27 C26 H26 119.9 . . ?
C16 C15 H15 119.7 . . ?
C16 C15 C14 120.5(4) . . ?
C14 C15 H15 119.7 . . ?
C37 C38 H38 126.0 . . ?
C39 C38 C37 107.9(4) . . ?
C39 C38 H38 126.0 . . ?
C61 C60 N4 117.9(4) . . ?
C61 C60 C65 119.2(4) . . ?
C65 C60 N4 122.8(4) . . ?
C11 C10 H10 120.1 . . ?
C9 C10 C11 119.8(4) . . ?
C9 C10 H10 120.1 . . ?
N4 C53 C54 127.7(4) . . ?
N4 C53 H53 116.1 . . ?
C54 C53 H53 116.1 . . ?
C48 C49 H49 119.9 . . ?
C50 C49 C48 120.2(4) . . ?
C50 C49 H49 119.9 . . ?
C28 C27 H27 120.3 . . ?
C26 C27 C28 119.4(4) . . ?
C26 C27 H27 120.3 . . ?
C42 C43 H43 120.4 . . ?
C44 C43 H43 120.4 . . ?
C44 C43 C42 119.2(5) . . ?
C60 C61 H61 119.9 . . ?
C60 C61 C62 120.2(5) . . ?
C62 C61 H61 119.9 . . ?
C13 C14 H14 120.1 . . ?
C15 C14 C13 119.8(4) . . ?
C15 C14 H14 120.1 . . ?
C41 C46 H46 119.4 . . ?
C45 C46 C41 121.1(5) . . ?
C45 C46 H46 119.4 . . ?
C47 C52 H52 119.6 . . ?
C51 C52 C47 120.9(4) . . ?
C51 C52 H52 119.6 . . ?
C41 C42 C43 121.4(5) . . ?
C41 C42 H42 119.3 . . ?
C43 C42 H42 119.3 . . ?
C8 C9 H9 119.7 . . ?
C10 C9 C8 120.6(4) . . ?
C10 C9 H9 119.7 . . ?
F1 C57 C56 117.6(4) . . ?
C58 C57 F1 117.1(4) . . ?
C58 C57 C56 125.3(4) . . ?
C55 C56 C57 116.4(4) . . ?
C55 C56 H56 121.8 . . ?
C57 C56 H56 121.8 . . ?
C60 C65 H65 120.8 . . ?
C64 C65 C60 118.3(5) . . ?
C64 C65 H65 120.8 . . ?
C49 C50 H50 120.0 . . ?
C49 C50 C51 120.0(4) . . ?
C51 C50 H50 120.0 . . ?
C64 C63 H63 120.2 . . ?
C62 C63 H63 120.2 . . ?
C62 C63 C64 119.5(6) . . ?
C43 C44 H44 119.6 . . ?
C45 C44 C43 120.7(6) . . ?
C45 C44 H44 119.6 . . ?
C65 C64 H64 119.0 . . ?
C63 C64 C65 122.0(6) . . ?
C63 C64 H64 119.0 . . ?
C61 C62 H62 119.6 . . ?
C63 C62 C61 120.8(6) . . ?
C63 C62 H62 119.6 . . ?
C35 C34 H34 119.9 . . ?
C33 C34 C35 120.3(6) . . ?
C33 C34 H34 119.9 . . ?
C31 C32 H32 120.0 . . ?
C33 C32 C31 120.0(6) . . ?
C33 C32 H32 120.0 . . ?
C34 C33 H33 119.9 . . ?
C32 C33 C34 120.2(6) . . ?
C32 C33 H33 119.9 . . ?
C52 C51 C50 119.5(5) . . ?
C52 C51 H51 120.3 . . ?
C50 C51 H51 120.3 . . ?
C46 C45 H45 119.8 . . ?
C44 C45 C46 120.4(6) . . ?
C44 C45 H45 119.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Y1 N2 C4 C3 -166.0(2) . . . . ?
Y1 N2 C4 C5 15.5(4) . . . . ?
Y1 N2 C1 C2 167.2(2) . . . . ?
Y1 N5 N6 C40 87.2(3) . . . . ?
Y1 N5 C59 C58 139.9(3) . . . . ?
Y1 N5 C59 C54 -44.2(4) . . . . ?
Y1 N3 C18 C19 -69.2(2) . . . . ?
Y1 N3 C18 C5 105.9(3) . . . . ?
Y1 N3 C21 C20 69.3(3) . . . . ?
Y1 N3 C21 C23 -105.1(3) . . . . ?
Y1 N1 C36 C23 -22.3(5) . . . . ?
Y1 N1 C36 C37 155.6(3) . . . . ?
Y1 N1 C39 C38 -158.3(3) . . . . ?
Y1 N4 C60 C61 -57.5(5) . . . . ?
Y1 N4 C60 C65 122.4(4) . . . . ?
Y1 N4 C53 C54 24.7(5) . . . . ?
Y1 C19 C18 N3 66.9(2) . . . . ?
Y1 C19 C18 C5 -107.8(4) . . . . ?
Y1 C19 C20 C21 -69.3(3) . . . . ?
Y1 C18 C5 C4 29.8(3) . . . . ?
Y1 C18 C5 C6 152.7(2) . . . . ?
Y1 C18 C5 C12 -90.5(3) . . . . ?
Y1 C21 C20 C19 70.0(2) . . . . ?
Y1 C21 C23 C36 -31.4(3) . . . . ?
Y1 C21 C23 C24 -154.5(2) . . . . ?
Y1 C21 C23 C30 89.0(3) . . . . ?
N2 C4 C3 C2 0.8(4) . . . . ?
N2 C4 C5 C6 -153.4(3) . . . . ?
N2 C4 C5 C18 -30.3(4) . . . . ?
N2 C4 C5 C12 87.1(4) . . . . ?
F1 C57 C56 C55 177.5(4) . . . . ?
N5 N6 C40 C47 6.6(5) . . . . ?
N5 N6 C40 C41 -174.8(3) . . . . ?
N5 C59 C58 C57 -179.0(4) . . . . ?
N5 C59 C54 C55 -179.6(3) . . . . ?
N5 C59 C54 C53 -10.7(6) . . . . ?
N6 N5 C59 C58 -6.4(5) . . . . ?
N6 N5 C59 C54 169.5(3) . . . . ?
N6 C40 C47 C48 -120.7(4) . . . . ?
N6 C40 C47 C52 62.5(5) . . . . ?
N6 C40 C41 C46 -160.8(4) . . . . ?
N6 C40 C41 C42 17.8(5) . . . . ?
N3 C18 C5 C4 -54.1(4) . . . . ?
N3 C18 C5 C6 68.8(4) . . . . ?
N3 C18 C5 C12 -174.4(3) . . . . ?
N3 C21 C20 Y1 -67.8(2) . . . . ?
N3 C21 C20 C19 2.2(4) . . . . ?
N3 C21 C23 C36 52.5(4) . . . . ?
N3 C21 C23 C24 -70.5(4) . . . . ?
N3 C21 C23 C30 172.9(3) . . . . ?
N1 C36 C37 C38 0.7(5) . . . . ?
N1 C39 C38 C37 -0.4(5) . . . . ?
C4 N2 C1 C2 1.0(4) . . . . ?
C4 C5 C12 C13 -4.9(5) . . . . ?
C4 C5 C12 C17 173.5(3) . . . . ?
C7 C6 C5 C4 120.3(4) . . . . ?
C7 C6 C5 C18 0.6(5) . . . . ?
C7 C6 C5 C12 -116.9(4) . . . . ?
C7 C6 C11 C10 -3.0(6) . . . . ?
C7 C8 C9 C10 -1.0(7) . . . . ?
C40 C47 C48 C49 -176.8(4) . . . . ?
C40 C47 C52 C51 176.3(4) . . . . ?
C40 C41 C46 C45 177.3(4) . . . . ?
C40 C41 C42 C43 -177.0(4) . . . . ?
N4 C60 C61 C62 -178.4(4) . . . . ?
N4 C60 C65 C64 178.2(4) . . . . ?
C6 C7 C8 C9 -1.2(6) . . . . ?
C6 C5 C12 C13 -127.7(4) . . . . ?
C6 C5 C12 C17 50.7(4) . . . . ?
C6 C11 C10 C9 1.0(7) . . . . ?
C19 C18 C5 C4 119.8(4) . . . . ?
C19 C18 C5 C6 -117.3(4) . . . . ?
C19 C18 C5 C12 -0.5(5) . . . . ?
C47 C40 C41 C46 17.9(5) . . . . ?
C47 C40 C41 C42 -163.5(4) . . . . ?
C47 C48 C49 C50 1.2(7) . . . . ?
C47 C52 C51 C50 -0.2(7) . . . . ?
C18 N3 C21 Y1 -71.9(2) . . . . ?
C18 N3 C21 C20 -2.6(4) . . . . ?
C18 N3 C21 C23 -177.0(3) . . . . ?
C18 C19 C20 Y1 68.3(2) . . . . ?
C18 C19 C20 C21 -1.0(4) . . . . ?
C18 C5 C12 C13 111.8(4) . . . . ?
C18 C5 C12 C17 -69.8(4) . . . . ?
C21 N3 C18 Y1 71.2(2) . . . . ?
C21 N3 C18 C19 2.0(4) . . . . ?
C21 N3 C18 C5 177.0(3) . . . . ?
C21 C23 C36 N1 35.3(4) . . . . ?
C21 C23 C36 C37 -142.0(4) . . . . ?
C21 C23 C24 C29 179.0(3) . . . . ?
C21 C23 C24 C25 -6.1(5) . . . . ?
C21 C23 C30 C35 -104.8(4) . . . . ?
C21 C23 C30 C31 74.8(4) . . . . ?
C3 C4 C5 C6 28.6(5) . . . . ?
C3 C4 C5 C18 151.6(4) . . . . ?
C3 C4 C5 C12 -90.9(4) . . . . ?
C3 C2 C1 N2 -0.5(4) . . . . ?
C20 C19 C18 Y1 -67.5(2) . . . . ?
C20 C19 C18 N3 -0.6(4) . . . . ?
C20 C19 C18 C5 -175.3(3) . . . . ?
C20 C21 C23 C36 -120.5(4) . . . . ?
C20 C21 C23 C24 116.4(4) . . . . ?
C20 C21 C23 C30 -0.2(5) . . . . ?
C23 C21 C20 Y1 106.1(4) . . . . ?
C23 C21 C20 C19 176.1(3) . . . . ?
C23 C36 C37 C38 178.1(4) . . . . ?
C23 C24 C25 C26 -178.0(3) . . . . ?
C23 C30 C35 C34 179.3(4) . . . . ?
C23 C30 C31 C32 179.7(4) . . . . ?
C1 N2 C4 C3 -1.1(4) . . . . ?
C1 N2 C4 C5 -179.6(3) . . . . ?
C1 C2 C3 C4 -0.2(4) . . . . ?
C5 C4 C3 C2 179.1(3) . . . . ?
C5 C6 C11 C10 -178.1(4) . . . . ?
C5 C12 C17 C16 -179.7(4) . . . . ?
C59 N5 N6 C40 -127.6(3) . . . . ?
C59 C58 C57 F1 178.2(3) . . . . ?
C59 C58 C57 C56 -2.6(7) . . . . ?
C59 C54 C55 C56 -0.7(7) . . . . ?
C59 C54 C53 N4 20.8(7) . . . . ?
C29 C24 C25 C26 -3.1(6) . . . . ?
C29 C28 C27 C26 -0.9(6) . . . . ?
C41 C40 C47 C48 60.7(5) . . . . ?
C41 C40 C47 C52 -116.1(4) . . . . ?
C41 C46 C45 C44 1.4(9) . . . . ?
C11 C6 C5 C4 -64.9(4) . . . . ?
C11 C6 C5 C18 175.4(3) . . . . ?
C11 C6 C5 C12 57.8(4) . . . . ?
C11 C10 C9 C8 1.1(7) . . . . ?
C36 N1 C39 C38 0.8(5) . . . . ?
C36 C23 C24 C29 59.1(4) . . . . ?
C36 C23 C24 C25 -126.1(4) . . . . ?
C36 C23 C30 C35 12.2(5) . . . . ?
C36 C23 C30 C31 -168.3(3) . . . . ?
C36 C37 C38 C39 -0.2(5) . . . . ?
C24 C23 C36 N1 158.2(3) . . . . ?
C24 C23 C36 C37 -19.2(6) . . . . ?
C24 C23 C30 C35 135.3(4) . . . . ?
C24 C23 C30 C31 -45.2(4) . . . . ?
C24 C29 C28 C27 -0.7(6) . . . . ?
C24 C25 C26 C27 1.6(6) . . . . ?
C13 C12 C17 C16 -1.2(6) . . . . ?
C12 C13 C14 C15 1.5(7) . . . . ?
C30 C23 C36 N1 -81.9(4) . . . . ?
C30 C23 C36 C37 100.7(5) . . . . ?
C30 C23 C24 C29 -64.0(4) . . . . ?
C30 C23 C24 C25 110.9(4) . . . . ?
C30 C35 C34 C33 1.1(8) . . . . ?
C30 C31 C32 C33 0.9(7) . . . . ?
C39 N1 C36 C23 -178.8(3) . . . . ?
C39 N1 C36 C37 -0.9(4) . . . . ?
C22 N3 C18 Y1 -110.5(3) . . . . ?
C22 N3 C18 C19 -179.7(3) . . . . ?
C22 N3 C18 C5 -4.6(5) . . . . ?
C22 N3 C21 Y1 109.8(3) . . . . ?
C22 N3 C21 C20 179.1(3) . . . . ?
C22 N3 C21 C23 4.7(5) . . . . ?
C8 C7 C6 C5 178.0(3) . . . . ?
C8 C7 C6 C11 3.2(6) . . . . ?
C25 C26 C27 C28 0.4(6) . . . . ?
C58 C59 C54 C55 -3.5(5) . . . . ?
C58 C59 C54 C53 165.4(4) . . . . ?
C58 C57 C56 C55 -1.6(7) . . . . ?
C54 C59 C58 C57 5.0(6) . . . . ?
C54 C55 C56 C57 3.3(7) . . . . ?
C48 C47 C52 C51 -0.5(6) . . . . ?
C48 C49 C50 C51 -2.0(7) . . . . ?
C16 C15 C14 C13 -1.0(8) . . . . ?
C55 C54 C53 N4 -170.2(4) . . . . ?
C35 C30 C31 C32 -0.7(6) . . . . ?
C35 C34 C33 C32 -0.9(9) . . . . ?
C17 C16 C15 C14 -0.5(7) . . . . ?
C31 C30 C35 C34 -0.3(6) . . . . ?
C31 C32 C33 C34 -0.1(8) . . . . ?
C28 C29 C24 C23 177.8(3) . . . . ?
C28 C29 C24 C25 2.6(5) . . . . ?
C15 C16 C17 C12 1.6(7) . . . . ?
C60 N4 C53 C54 -168.7(4) . . . . ?
C60 C61 C62 C63 0.1(8) . . . . ?
C60 C65 C64 C63 0.4(9) . . . . ?
C53 N4 C60 C61 137.1(4) . . . . ?
C53 N4 C60 C65 -43.0(6) . . . . ?
C53 C54 C55 C56 -170.4(4) . . . . ?
C49 C50 C51 C52 1.5(8) . . . . ?
C43 C44 C45 C46 -1.7(9) . . . . ?
C61 C60 C65 C64 -1.9(7) . . . . ?
C14 C13 C12 C5 178.0(4) . . . . ?
C14 C13 C12 C17 -0.4(6) . . . . ?
C46 C41 C42 C43 1.6(6) . . . . ?
C52 C47 C48 C49 0.1(6) . . . . ?
C42 C41 C46 C45 -1.4(7) . . . . ?
C42 C43 C44 C45 1.9(8) . . . . ?
C65 C60 C61 C62 1.7(7) . . . . ?
C44 C43 C42 C41 -1.9(7) . . . . ?
C64 C63 C62 C61 -1.5(9) . . . . ?
C62 C63 C64 C65 1.3(10) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.123 0.090 0.195 382.4 81.5 ?
2 -0.123 -0.090 0.805 382.4 83.0 ?
3 0.377 0.590 0.305 382.4 82.3 ?
4 0.623 0.410 0.695 382.4 82.2 ?

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

data_2d'
_database_code_depnum_ccdc_archive 'CCDC 2192989'
loop_
_audit_author_name
_audit_author_address
'Dianjun Guo'
;Anhui Normal University
China
;
_audit_update_record             
;
2022-08-13 deposited with the CCDC.	2023-07-19 downloaded from the CCDC.
;
_audit_creation_date             2022-04-09
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '4(C66 H53 Lu N6 O)'
_chemical_formula_sum            'C264 H212 Lu4 N24 O4'
_chemical_formula_weight         4484.44
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Lu Lu -0.4720 5.8584 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   14.0687(10)
_cell_length_b                   43.818(3)
_cell_length_c                   20.2354(14)
_cell_angle_alpha                90
_cell_angle_beta                 108.3480(10)
_cell_angle_gamma                90
_cell_volume                     11840.2(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9962
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      21.30
_cell_measurement_theta_min      2.16
_shelx_estimated_absorpt_T_max   0.726
_shelx_estimated_absorpt_T_min   0.704
_exptl_absorpt_coefficient_mu    1.712
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4286
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1205 before and 0.0680 after correction.
The Ratio of minimum to maximum transmission is 0.5748.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light black'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4560
_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  0.1278
_diffrn_reflns_av_unetI/netI     0.1220
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       56
_diffrn_reflns_limit_k_min       -56
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            137606
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.459
_diffrn_reflns_theta_min         1.158
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14538
_reflns_number_total             26877
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.330
_refine_diff_density_min         -1.453
_refine_diff_density_rms         0.103
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1337
_refine_ls_number_reflns         26877
_refine_ls_number_restraints     984
_refine_ls_R_factor_all          0.1416
_refine_ls_R_factor_gt           0.0722
_refine_ls_restrained_S_all      1.023
_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)+(0.0443P)²+39.0969P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1414
_refine_ls_wR_factor_ref         0.1629
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
3.a Ternary CH refined with riding coordinates:
 C20A(H20A), C19A(H19A), C19(H19), C20(H20)
3.b Aromatic/amide H refined with riding coordinates:
 C1A(H1A), C7A(H7A), C3A(H3A), C2A(H2A), C11A(H11A), C37A(H37A), C25A(H25A),
 C39A(H39A), C13A(H13A), C58A(H58A), C29A(H29A), C31A(H31A), C56A(H56A),
 C65A(H65A), C17A(H17A), C53A(H53A), C10A(H10A), C25(H25), C53(H53), C8A(H8A),
 C9A(H9A), C26A(H26A), C61A(H61A), C3(H3), C58(H58), C26(H26), C48A(H48A),
 C55A(H55A), C29(H29), C34A(H34A), C16A(H16A), C2(H2), C38A(H38A), C55(H55),
 C14A(H14A), C32A(H32A), C35(H35), C37(H37), C15A(H15A), C27A(H27A), C28A(H28A),
  C33A(H33A), C35A(H35A), C28(H28), C31(H31), C27(H27), C38(H38), C52A(H52A),
 C11(H11), C13(H13), C7(H7), C1(H1), C39(H39), C46A(H46A), C64A(H64A), C34(H34),
  C56(H56), C17(H17), C65(H65), C42A(H42A), C43A(H43A), C16(H16), C10(H10),
 C62A(H62A), C50A(H50A), C44(H44), C9(H9), C61(H61), C42(H42), C33(H33),
 C46(H46), C49A(H49A), C63A(H63A), C14(H14), C51A(H51A), C8(H8), C15(H15),
 C45(H45), C45A(H45A), C64(H64), C32(H32), C43(H43), C63(H63), C44A(H44A),
 C62(H62), C48(H48), C49(H49), C50(H50), C52(H52), C51(H51)
3.c Idealised Me refined as rotating group:
 C22A(H22A,H22B,H22C), C22(H22D,H22E,H22F), C66A(H66A,H66B,H66C), C66(H66D,
 H66E,H66F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Lu1A Lu 1.01796(2) 0.36596(2) 0.49593(2) 0.04166(9) Uani 1 1 d . . . . .
Lu1 Lu 0.33754(3) 0.41210(2) 0.08920(2) 0.05792(12) Uani 1 1 d . . . . .
N1A N 1.0370(4) 0.41414(13) 0.5336(3) 0.0425(13) Uani 1 1 d . U . . .
N3A N 0.8377(4) 0.38340(12) 0.5024(3) 0.0392(13) Uani 1 1 d . U . . .
N5A N 1.1881(4) 0.36157(14) 0.5274(3) 0.0510(15) Uani 1 1 d . U . . .
N2A N 0.9901(4) 0.33866(13) 0.5826(3) 0.0435(13) Uani 1 1 d . U . . .
C18A C 0.8494(5) 0.40096(15) 0.4473(3) 0.0382(14) Uani 1 1 d . U . . .
N3 N 0.3132(5) 0.35160(14) 0.0980(3) 0.0529(15) Uani 1 1 d . U . . .
O1A O 1.4542(5) 0.43273(15) 0.5331(4) 0.0885(19) Uani 1 1 d . U . . .
N5 N 0.3761(5) 0.46093(15) 0.1220(4) 0.0641(17) Uani 1 1 d . U . . .
N6A N 1.2531(4) 0.35427(15) 0.5951(4) 0.0587(16) Uani 1 1 d . U . . .
O1 O 0.6775(5) 0.51807(16) 0.2335(4) 0.0930(19) Uani 1 1 d . U . . .
N1 N 0.1948(5) 0.40585(15) 0.1167(3) 0.0620(17) Uani 1 1 d . U . . .
N4A N 1.0485(5) 0.35491(15) 0.3925(3) 0.0591(16) Uani 1 1 d . U . . .
C5A C 0.8766(5) 0.43479(15) 0.4555(3) 0.0400(14) Uani 1 1 d . U . . .
C23A C 0.8102(5) 0.32677(15) 0.5265(4) 0.0421(15) Uani 1 1 d . U . . .
N6 N 0.3459(5) 0.47239(16) 0.1789(4) 0.0686(18) Uani 1 1 d . U . . .
C36A C 0.9005(5) 0.32816(15) 0.5906(4) 0.0409(15) Uani 1 1 d . U . . .
C59A C 1.2351(5) 0.38276(17) 0.4969(4) 0.0529(17) Uani 1 1 d . U . . .
N2 N 0.4598(5) 0.39709(17) 0.1830(4) 0.0698(18) Uani 1 1 d . U . . .
C21A C 0.8207(5) 0.35293(15) 0.4800(4) 0.0384(14) Uani 1 1 d . U . . .
C4A C 0.9683(5) 0.43811(16) 0.5190(4) 0.0420(15) Uani 1 1 d . U . . .
C1A C 1.1113(6) 0.42259(17) 0.5929(4) 0.0525(18) Uani 1 1 d . U . . .
H1A H 1.168054 0.410965 0.613899 0.063 Uiso 1 1 calc R U . . .
C20A C 0.8235(5) 0.35168(16) 0.4126(4) 0.0422(16) Uani 1 1 d . U . . .
H20A H 0.804121 0.334162 0.381072 0.051 Uiso 1 1 calc R U . . .
C22A C 0.8394(5) 0.39479(17) 0.5704(4) 0.0493(18) Uani 1 1 d . U . . .
H22A H 0.901827 0.389382 0.604510 0.074 Uiso 1 1 calc R U . . .
H22B H 0.785147 0.385899 0.583013 0.074 Uiso 1 1 calc R U . . .
H22C H 0.832375 0.416594 0.568596 0.074 Uiso 1 1 calc R U . . .
C19A C 0.8427(5) 0.38169(15) 0.3936(4) 0.0424(16) Uani 1 1 d . U . . .
H19A H 0.838226 0.388109 0.346288 0.051 Uiso 1 1 calc R U . . .
C6A C 0.7904(5) 0.45510(16) 0.4601(4) 0.0451(16) Uani 1 1 d . U . . .
C7A C 0.8028(6) 0.48645(17) 0.4649(4) 0.0538(18) Uani 1 1 d . U . . .
H7A H 0.864283 0.494840 0.466687 0.065 Uiso 1 1 calc R U . . .
C3A C 0.9998(6) 0.46002(18) 0.5695(4) 0.0562(18) Uani 1 1 d . U . . .
H3A H 0.966483 0.478123 0.571846 0.067 Uiso 1 1 calc R U . . .
C30A C 0.8048(6) 0.29644(16) 0.4862(4) 0.0495(16) Uani 1 1 d . U . . .
C12A C 0.9001(6) 0.44451(15) 0.3878(4) 0.0469(16) Uani 1 1 d . U . . .
C2A C 1.0916(6) 0.45035(18) 0.6174(4) 0.0546(18) Uani 1 1 d . U . . .
H2A H 1.130326 0.460576 0.656980 0.066 Uiso 1 1 calc R U . . .
C24A C 0.7105(5) 0.32998(17) 0.5437(4) 0.0509(17) Uani 1 1 d . U . . .
C18 C 0.2344(6) 0.35944(18) 0.0387(4) 0.0552(18) Uani 1 1 d . U . . .
C11A C 0.6982(5) 0.44386(18) 0.4568(4) 0.0544(18) Uani 1 1 d . U . . .
H11A H 0.687394 0.422897 0.453839 0.065 Uiso 1 1 calc R U . . .
C54A C 1.1926(6) 0.38858(19) 0.4238(5) 0.0604(18) Uani 1 1 d . U . . .
C37A C 0.9167(6) 0.32139(18) 0.6595(4) 0.0557(18) Uani 1 1 d . U . . .
H37A H 0.869041 0.314032 0.678502 0.067 Uiso 1 1 calc R U . . .
N4 N 0.3698(6) 0.43573(17) -0.0055(4) 0.0740(19) Uani 1 1 d . U . . .
C24 C 0.5225(6) 0.31540(19) 0.1579(4) 0.0589(18) Uani 1 1 d . U . . .
C40A C 1.2682(5) 0.32525(19) 0.6086(4) 0.0578(18) Uani 1 1 d . U . . .
C25A C 0.6381(6) 0.35145(18) 0.5115(4) 0.0584(19) Uani 1 1 d . U . . .
H25A H 0.650326 0.365232 0.480211 0.070 Uiso 1 1 calc R U . . .
C4 C 0.1256(6) 0.3817(2) 0.0995(4) 0.0615(19) Uani 1 1 d . U . . .
C22 C 0.3023(6) 0.34157(19) 0.1635(4) 0.065(2) Uani 1 1 d . U . . .
H22D H 0.366538 0.335617 0.194533 0.098 Uiso 1 1 calc R U . . .
H22E H 0.257394 0.324493 0.155346 0.098 Uiso 1 1 calc R U . . .
H22F H 0.275918 0.357963 0.183888 0.098 Uiso 1 1 calc R U . . .
C39A C 1.0575(6) 0.33813(18) 0.6479(4) 0.0555(18) Uani 1 1 d . U . . .
H39A H 1.123749 0.344409 0.658404 0.067 Uiso 1 1 calc R U . . .
C23 C 0.5045(6) 0.34872(18) 0.1361(4) 0.0573(17) Uani 1 1 d . U . . .
C13A C 0.9979(6) 0.45040(18) 0.3893(4) 0.062(2) Uani 1 1 d . U . . .
H13A H 1.050169 0.448848 0.430921 0.075 Uiso 1 1 calc R U . . .
C36 C 0.5089(6) 0.36959(19) 0.1980(4) 0.0613(19) Uani 1 1 d . U . . .
C58A C 1.3255(6) 0.39660(18) 0.5339(5) 0.0614(19) Uani 1 1 d . U . . .
H58A H 1.356298 0.391919 0.580632 0.074 Uiso 1 1 calc R U . . .
C29A C 0.6856(6) 0.30908(19) 0.5872(4) 0.0600(19) Uani 1 1 d . U . . .
H29A H 0.730793 0.293615 0.607165 0.072 Uiso 1 1 calc R U . . .
C54 C 0.5074(7) 0.4654(2) 0.0683(5) 0.068(2) Uani 1 1 d . U . . .
C31A C 0.8874(6) 0.27777(18) 0.4959(4) 0.063(2) Uani 1 1 d . U . . .
H31A H 0.949045 0.283781 0.526386 0.076 Uiso 1 1 calc R U . . .
C21 C 0.4036(6) 0.35400(18) 0.0829(4) 0.0557(18) Uani 1 1 d . U . . .
C56A C 1.3276(7) 0.4240(2) 0.4301(5) 0.075(2) Uani 1 1 d . U . . .
H56A H 1.358142 0.437912 0.408581 0.090 Uiso 1 1 calc R U . . .
C5 C 0.1247(6) 0.36087(19) 0.0382(4) 0.0624(18) Uani 1 1 d . U . . .
C65A C 0.9724(6) 0.3069(2) 0.3483(5) 0.072(2) Uani 1 1 d . U . . .
H65A H 1.003505 0.298947 0.392432 0.086 Uiso 1 1 calc R U . . .
C57 C 0.6173(7) 0.5011(2) 0.1810(5) 0.077(2) Uani 1 1 d . U . . .
C41A C 1.3320(6) 0.3178(2) 0.6795(5) 0.073(2) Uani 1 1 d . U . . .
C17A C 0.8230(7) 0.44696(18) 0.3266(4) 0.063(2) Uani 1 1 d . U . . .
H17A H 0.757354 0.443225 0.325361 0.076 Uiso 1 1 calc R U . . .
C53A C 1.1132(6) 0.37281(19) 0.3774(5) 0.062(2) Uani 1 1 d . U . . .
H53A H 1.105336 0.375300 0.330333 0.075 Uiso 1 1 calc R U . . .
C10A C 0.6194(6) 0.4634(2) 0.4580(5) 0.069(2) Uani 1 1 d . U . . .
H10A H 0.556613 0.455487 0.454196 0.082 Uiso 1 1 calc R U . . .
C25 C 0.4544(7) 0.2929(2) 0.1315(5) 0.071(2) Uani 1 1 d . U . . .
H25 H 0.393724 0.297778 0.098201 0.085 Uiso 1 1 calc R U . . .
C53 C 0.4517(7) 0.4509(2) 0.0056(5) 0.069(2) Uani 1 1 d . U . . .
H53 H 0.476942 0.452522 -0.031567 0.083 Uiso 1 1 calc R U . . .
C8A C 0.7255(7) 0.50557(19) 0.4672(5) 0.067(2) Uani 1 1 d . U . . .
H8A H 0.735639 0.526563 0.470454 0.081 Uiso 1 1 calc R U . . .
C9A C 0.6354(7) 0.4939(2) 0.4646(5) 0.070(2) Uani 1 1 d . U . . .
H9A H 0.584368 0.506848 0.467334 0.084 Uiso 1 1 calc R U . . .
C26A C 0.5479(6) 0.3526(2) 0.5256(5) 0.074(2) Uani 1 1 d . U . . .
H26A H 0.500866 0.367313 0.503833 0.089 Uiso 1 1 calc R U . . .
C57A C 1.3691(6) 0.4173(2) 0.5006(5) 0.069(2) Uani 1 1 d . U . . .
C40 C 0.2745(8) 0.4910(2) 0.1630(5) 0.072(2) Uani 1 1 d . U . . .
C61A C 0.9390(7) 0.3492(2) 0.2707(5) 0.076(2) Uani 1 1 d . U . . .
H61A H 0.946123 0.369792 0.262336 0.091 Uiso 1 1 calc R U . . .
C3 C 0.0648(7) 0.3820(2) 0.1402(4) 0.069(2) Uani 1 1 d . U . . .
H3 H 0.013321 0.368414 0.138398 0.083 Uiso 1 1 calc R U . . .
C58 C 0.5264(6) 0.4907(2) 0.1796(5) 0.068(2) Uani 1 1 d . U . . .
H58 H 0.501389 0.496090 0.215428 0.082 Uiso 1 1 calc R U . . .
C30 C 0.5858(7) 0.3588(2) 0.1031(5) 0.070(2) Uani 1 1 d . U . . .
C26 C 0.4737(8) 0.2629(2) 0.1534(5) 0.080(2) Uani 1 1 d . U . . .
H26 H 0.425094 0.248076 0.135663 0.095 Uiso 1 1 calc R U . . .
C47A C 1.2315(6) 0.3001(2) 0.5601(5) 0.0651(19) Uani 1 1 d . U . . .
C48A C 1.1890(7) 0.2748(2) 0.5815(5) 0.080(2) Uani 1 1 d . U . . .
H48A H 1.179776 0.275120 0.625014 0.096 Uiso 1 1 calc R U . . .
C55A C 1.2425(6) 0.4098(2) 0.3937(5) 0.074(2) Uani 1 1 d . U . . .
H55A H 1.215164 0.414214 0.346520 0.089 Uiso 1 1 calc R U . . .
C19 C 0.2751(6) 0.36714(18) -0.0120(4) 0.0604(19) Uani 1 1 d . U . . .
H19 H 0.237274 0.370696 -0.061092 0.073 Uiso 1 1 calc R U . . .
C29 C 0.6137(7) 0.3067(2) 0.2043(5) 0.072(2) Uani 1 1 d . U . . .
H29 H 0.663148 0.321368 0.221566 0.086 Uiso 1 1 calc R U . . .
C59 C 0.4671(6) 0.47161(19) 0.1243(4) 0.0617(19) Uani 1 1 d . U . . .
C34A C 0.7074(8) 0.2592(2) 0.4044(5) 0.082(2) Uani 1 1 d . U . . .
H34A H 0.646117 0.252835 0.374044 0.098 Uiso 1 1 calc R U . . .
C12 C 0.0615(7) 0.3756(2) -0.0305(5) 0.075(2) Uani 1 1 d . U . . .
C16A C 0.8446(8) 0.4552(2) 0.2661(5) 0.082(2) Uani 1 1 d . U . . .
H16A H 0.793265 0.456606 0.223936 0.098 Uiso 1 1 calc R U . . .
C2 C 0.0951(7) 0.4070(2) 0.1854(5) 0.076(2) Uani 1 1 d . U . . .
H2 H 0.066935 0.413420 0.218962 0.091 Uiso 1 1 calc R U . . .
C38A C 1.0169(6) 0.32741(19) 0.6961(4) 0.063(2) Uani 1 1 d . U . . .
H38A H 1.049067 0.324665 0.743427 0.075 Uiso 1 1 calc R U . . .
C55 C 0.6018(7) 0.4779(2) 0.0717(5) 0.076(2) Uani 1 1 d . U . . .
H55 H 0.627178 0.474209 0.035195 0.091 Uiso 1 1 calc R U . . .
C14A C 1.0170(8) 0.4585(2) 0.3291(5) 0.080(2) Uani 1 1 d . U . . .
H14A H 1.082551 0.462202 0.330146 0.096 Uiso 1 1 calc R U . . .
C20 C 0.3790(6) 0.36402(19) 0.0150(4) 0.0633(19) Uani 1 1 d . U . . .
H20 H 0.425212 0.364820 -0.012456 0.076 Uiso 1 1 calc R U . . .
C41 C 0.2453(8) 0.5028(2) 0.2217(5) 0.080(2) Uani 1 1 d . U . . .
C60A C 0.9852(6) 0.3371(2) 0.3352(5) 0.0632(19) Uani 1 1 d . U . . .
C32A C 0.8798(8) 0.2504(2) 0.4610(5) 0.085(2) Uani 1 1 d . U . . .
H32A H 0.935992 0.238063 0.468577 0.102 Uiso 1 1 calc R U . . .
C35 C 0.6051(7) 0.3402(2) 0.0532(5) 0.085(2) Uani 1 1 d . U . . .
H35 H 0.568680 0.322298 0.039466 0.102 Uiso 1 1 calc R U . . .
C66A C 1.5031(8) 0.4277(3) 0.6061(6) 0.105(4) Uani 1 1 d . U . . .
H66A H 1.526257 0.406948 0.613324 0.157 Uiso 1 1 calc R U . . .
H66B H 1.456714 0.431372 0.631250 0.157 Uiso 1 1 calc R U . . .
H66C H 1.559075 0.441287 0.622379 0.157 Uiso 1 1 calc R U . . .
C6 C 0.0826(7) 0.3290(2) 0.0412(5) 0.070(2) Uani 1 1 d . U . . .
C37 C 0.5566(7) 0.3669(2) 0.2681(5) 0.084(2) Uani 1 1 d . U . . .
H37 H 0.595093 0.350432 0.290709 0.101 Uiso 1 1 calc R U . . .
C15A C 0.9423(8) 0.4611(2) 0.2691(5) 0.087(2) Uani 1 1 d . U . . .
H15A H 0.956267 0.467040 0.228966 0.104 Uiso 1 1 calc R U . . .
C27A C 0.5270(7) 0.3330(2) 0.5696(5) 0.082(2) Uani 1 1 d . U . . .
H27A H 0.466476 0.334266 0.578846 0.099 Uiso 1 1 calc R U . . .
C28A C 0.5971(6) 0.3104(2) 0.6018(5) 0.077(2) Uani 1 1 d . U . . .
H28A H 0.583612 0.296572 0.632553 0.092 Uiso 1 1 calc R U . . .
C33A C 0.7915(8) 0.2414(2) 0.4160(5) 0.081(2) Uani 1 1 d . U . . .
H33A H 0.787402 0.222955 0.392520 0.097 Uiso 1 1 calc R U . . .
C35A C 0.7157(7) 0.28685(19) 0.4388(4) 0.067(2) Uani 1 1 d . U . . .
H35A H 0.659615 0.299353 0.429823 0.081 Uiso 1 1 calc R U . . .
C28 C 0.6327(7) 0.2768(2) 0.2257(5) 0.081(2) Uani 1 1 d . U . . .
H28 H 0.693884 0.271433 0.257798 0.098 Uiso 1 1 calc R U . . .
C31 C 0.6382(7) 0.3851(2) 0.1215(6) 0.091(3) Uani 1 1 d . U . . .
H31 H 0.624615 0.398172 0.153687 0.109 Uiso 1 1 calc R U . . .
C27 C 0.5614(8) 0.2551(2) 0.1996(5) 0.082(2) Uani 1 1 d . U . . .
H27 H 0.573582 0.234883 0.213876 0.098 Uiso 1 1 calc R U . . .
C38 C 0.5365(8) 0.3936(2) 0.2993(5) 0.098(3) Uani 1 1 d . U . . .
H38 H 0.558341 0.398158 0.346602 0.118 Uiso 1 1 calc R U . . .
C52A C 1.2473(7) 0.2982(2) 0.4947(5) 0.081(2) Uani 1 1 d . U . . .
H52A H 1.275775 0.314454 0.478263 0.097 Uiso 1 1 calc R U . . .
C11 C 0.1327(7) 0.3025(2) 0.0370(5) 0.078(2) Uani 1 1 d . U . . .
H11 H 0.198083 0.303807 0.035797 0.094 Uiso 1 1 calc R U . . .
C13 C 0.0132(7) 0.4031(2) -0.0331(5) 0.087(3) Uani 1 1 d . U . . .
H13 H 0.021352 0.413649 0.008130 0.105 Uiso 1 1 calc R U . . .
C7 C -0.0157(7) 0.3259(2) 0.0428(5) 0.084(2) Uani 1 1 d . U . . .
H7 H -0.052847 0.343302 0.044539 0.101 Uiso 1 1 calc R U . . .
C47 C 0.2231(10) 0.5025(3) 0.0913(7) 0.102(3) Uani 1 1 d . U . . .
C60 C 0.3210(9) 0.4280(3) -0.0776(5) 0.093(3) Uani 1 1 d . U . . .
C1 C 0.1736(7) 0.4201(2) 0.1705(5) 0.074(2) Uani 1 1 d . U . . .
H1 H 0.208930 0.436775 0.194279 0.089 Uiso 1 1 calc R U . . .
C39 C 0.4787(8) 0.4118(2) 0.2472(5) 0.090(3) Uani 1 1 d . U . . .
H39 H 0.455331 0.431092 0.253553 0.108 Uiso 1 1 calc R U . . .
C46A C 1.3290(8) 0.3346(3) 0.7359(6) 0.096(3) Uani 1 1 d . U . . .
H46A H 1.284915 0.351024 0.728257 0.115 Uiso 1 1 calc R U . . .
C64A C 0.9138(7) 0.2884(3) 0.2965(6) 0.091(3) Uani 1 1 d . U . . .
H64A H 0.903638 0.268035 0.305413 0.110 Uiso 1 1 calc R U . . .
C34 C 0.6784(8) 0.3481(3) 0.0240(6) 0.100(3) Uani 1 1 d . U . . .
H34 H 0.691352 0.335173 -0.008526 0.120 Uiso 1 1 calc R U . . .
C56 C 0.6563(8) 0.4951(2) 0.1261(5) 0.080(2) Uani 1 1 d . U . . .
H56 H 0.718410 0.502784 0.127301 0.096 Uiso 1 1 calc R U . . .
C17 C 0.0431(8) 0.3597(2) -0.0936(5) 0.093(3) Uani 1 1 d . U . . .
H17 H 0.070059 0.340335 -0.093786 0.112 Uiso 1 1 calc R U . . .
C65 C 0.3751(10) 0.4150(2) -0.1198(5) 0.105(3) Uani 1 1 d . U . . .
H65 H 0.443779 0.411755 -0.102025 0.126 Uiso 1 1 calc R U . . .
C42A C 1.3988(7) 0.2930(2) 0.6917(6) 0.093(3) Uani 1 1 d . U . . .
H42A H 1.400899 0.280547 0.654984 0.112 Uiso 1 1 calc R U . . .
C43A C 1.4621(8) 0.2870(3) 0.7592(7) 0.111(3) Uani 1 1 d . U . . .
H43A H 1.508037 0.271146 0.766432 0.133 Uiso 1 1 calc R U . . .
C16 C -0.0151(9) 0.3728(3) -0.1559(6) 0.111(3) Uani 1 1 d . U . . .
H16 H -0.022494 0.362943 -0.197993 0.133 Uiso 1 1 calc R U . . .
C10 C 0.0891(8) 0.2740(2) 0.0346(6) 0.093(3) Uani 1 1 d . U . . .
H10 H 0.124746 0.256608 0.030503 0.112 Uiso 1 1 calc R U . . .
C62A C 0.8808(8) 0.3303(3) 0.2174(6) 0.093(3) Uani 1 1 d . U . . .
H62A H 0.849649 0.338247 0.173230 0.112 Uiso 1 1 calc R U . . .
C50A C 1.1761(8) 0.2485(3) 0.4783(7) 0.100(3) Uani 1 1 d . U . . .
H50A H 1.156110 0.231305 0.450435 0.120 Uiso 1 1 calc R U . . .
C44 C 0.1934(11) 0.5247(3) 0.3330(7) 0.110(3) Uani 1 1 d . U . . .
H44 H 0.178798 0.533528 0.370465 0.132 Uiso 1 1 calc R U . . .
C9 C -0.0050(8) 0.2713(3) 0.0383(6) 0.101(3) Uani 1 1 d . U . . .
H9 H -0.033373 0.252147 0.038465 0.121 Uiso 1 1 calc R U . . .
C61 C 0.2197(10) 0.4326(3) -0.1049(6) 0.113(3) Uani 1 1 d . U . . .
H61 H 0.184397 0.440846 -0.077360 0.135 Uiso 1 1 calc R U . . .
C42 C 0.3043(10) 0.4994(3) 0.2890(6) 0.105(3) Uani 1 1 d . U . . .
H42 H 0.364922 0.489195 0.297395 0.126 Uiso 1 1 calc R U . . .
C33 C 0.7316(9) 0.3743(3) 0.0415(7) 0.108(3) Uani 1 1 d . U . . .
H33 H 0.779068 0.379737 0.020370 0.130 Uiso 1 1 calc R U . . .
C46 C 0.1554(9) 0.5166(2) 0.2130(6) 0.102(3) Uani 1 1 d . U . . .
H46 H 0.110996 0.518980 0.168312 0.122 Uiso 1 1 calc R U . . .
C49A C 1.1608(8) 0.2499(2) 0.5410(6) 0.094(3) Uani 1 1 d . U . . .
H49A H 1.130697 0.233646 0.556218 0.113 Uiso 1 1 calc R U . . .
C63A C 0.8705(8) 0.3006(3) 0.2309(6) 0.096(3) Uani 1 1 d . U . . .
H63A H 0.833195 0.287994 0.195133 0.115 Uiso 1 1 calc R U . . .
C14 C -0.0473(9) 0.4155(3) -0.0950(6) 0.109(3) Uani 1 1 d . U . . .
H14 H -0.078196 0.434294 -0.095510 0.131 Uiso 1 1 calc R U . . .
C51A C 1.2205(8) 0.2722(3) 0.4557(6) 0.095(3) Uani 1 1 d . U . . .
H51A H 1.232877 0.270670 0.413311 0.114 Uiso 1 1 calc R U . . .
C8 C -0.0581(8) 0.2974(3) 0.0418(6) 0.100(3) Uani 1 1 d . U . . .
H8 H -0.123227 0.295780 0.043432 0.119 Uiso 1 1 calc R U . . .
C66 C 0.6439(8) 0.5242(3) 0.2908(6) 0.123(4) Uani 1 1 d . U . . .
H66D H 0.581859 0.535214 0.275272 0.184 Uiso 1 1 calc R U . . .
H66E H 0.693020 0.536141 0.324436 0.184 Uiso 1 1 calc R U . . .
H66F H 0.633714 0.505265 0.311622 0.184 Uiso 1 1 calc R U . . .
C15 C -0.0605(9) 0.3997(3) -0.1550(6) 0.117(3) Uani 1 1 d . U . . .
H15 H -0.102169 0.407778 -0.196592 0.141 Uiso 1 1 calc R U . . .
C45 C 0.1276(11) 0.5274(3) 0.2710(7) 0.114(3) Uani 1 1 d . U . . .
H45 H 0.065065 0.536020 0.264937 0.136 Uiso 1 1 calc R U . . .
C45A C 1.3892(8) 0.3285(3) 0.8055(6) 0.114(3) Uani 1 1 d . U . . .
H45A H 1.383866 0.339798 0.843017 0.137 Uiso 1 1 calc R U . . .
C64 C 0.3213(12) 0.4074(3) -0.1892(6) 0.124(3) Uani 1 1 d . U . . .
H64 H 0.354078 0.399300 -0.218614 0.149 Uiso 1 1 calc R U . . .
C32 C 0.7132(9) 0.3927(3) 0.0918(7) 0.109(3) Uani 1 1 d . U . . .
H32 H 0.750917 0.410310 0.106112 0.131 Uiso 1 1 calc R U . . .
C43 C 0.2793(11) 0.5101(3) 0.3453(7) 0.117(3) Uani 1 1 d . U . . .
H43 H 0.321618 0.507132 0.390501 0.141 Uiso 1 1 calc R U . . .
C63 C 0.2230(13) 0.4118(3) -0.2119(7) 0.136(4) Uani 1 1 d . U . . .
H63 H 0.188679 0.405578 -0.257001 0.163 Uiso 1 1 calc R U . . .
C44A C 1.4577(9) 0.3041(3) 0.8142(7) 0.121(4) Uani 1 1 d . U . . .
H44A H 1.500606 0.299569 0.858473 0.145 Uiso 1 1 calc R U . . .
C62 C 0.1689(12) 0.4247(3) -0.1750(7) 0.134(4) Uani 1 1 d . U . . .
H62 H 0.100626 0.428267 -0.194799 0.160 Uiso 1 1 calc R U . . .
C48 C 0.2426(11) 0.5301(3) 0.0699(8) 0.137(4) Uani 1 1 d . U . . .
H48 H 0.290219 0.542539 0.100431 0.165 Uiso 1 1 calc R U . . .
C49 C 0.1922(13) 0.5408(4) 0.0016(9) 0.157(4) Uani 1 1 d . U . . .
H49 H 0.206790 0.559955 -0.012583 0.189 Uiso 1 1 calc R U . . .
C50 C 0.1249(14) 0.5233(4) -0.0411(9) 0.162(4) Uani 1 1 d . U . . .
H50 H 0.091033 0.531056 -0.084985 0.195 Uiso 1 1 calc R U . . .
C52 C 0.1550(12) 0.4851(3) 0.0429(7) 0.145(4) Uani 1 1 d . U . . .
H52 H 0.142966 0.465451 0.055748 0.174 Uiso 1 1 calc R U . . .
C51 C 0.1010(14) 0.4950(4) -0.0261(8) 0.168(4) Uani 1 1 d . U . . .
H51 H 0.053624 0.482876 -0.057706 0.201 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Lu1A N1A 2.232(6) . ?
Lu1A N3A 2.691(5) . ?
Lu1A N5A 2.283(6) . ?
Lu1A N2A 2.256(5) . ?
Lu1A C18A 2.734(7) . ?
Lu1A N4A 2.316(6) . ?
Lu1A C21A 2.751(6) . ?
Lu1A C20A 2.796(7) . ?
Lu1A C19A 2.763(7) . ?
Lu1 N3 2.686(6) . ?
Lu1 N5 2.255(7) . ?
Lu1 N1 2.262(7) . ?
Lu1 N2 2.223(7) . ?
Lu1 C18 2.746(8) . ?
Lu1 N4 2.344(7) . ?
Lu1 C21 2.726(8) . ?
Lu1 C19 2.778(8) . ?
Lu1 C20 2.754(8) . ?
N1A C4A 1.394(8) . ?
N1A C1A 1.371(9) . ?
N3A C18A 1.406(8) . ?
N3A C21A 1.406(8) . ?
N3A C22A 1.457(8) . ?
N5A N6A 1.424(8) . ?
N5A C59A 1.392(9) . ?
N2A C36A 1.399(8) . ?
N2A C39A 1.364(9) . ?
C18A C5A 1.527(9) . ?
C18A C19A 1.356(9) . ?
N3 C18 1.396(9) . ?
N3 C22 1.448(9) . ?
N3 C21 1.402(9) . ?
O1A C57A 1.350(10) . ?
O1A C66A 1.436(12) . ?
N5 N6 1.438(9) . ?
N5 C59 1.351(10) . ?
N6A C40A 1.304(9) . ?
O1 C57 1.355(11) . ?
O1 C66 1.408(12) . ?
N1 C4 1.406(10) . ?
N1 C1 1.367(10) . ?
N4A C53A 1.309(9) . ?
N4A C60A 1.446(10) . ?
C5A C4A 1.514(9) . ?
C5A C6A 1.531(9) . ?
C5A C12A 1.567(9) . ?
C23A C36A 1.505(9) . ?
C23A C21A 1.520(9) . ?
C23A C30A 1.548(10) . ?
C23A C24A 1.554(9) . ?
N6 C40 1.254(10) . ?
C36A C37A 1.372(9) . ?
C59A C54A 1.434(11) . ?
C59A C58A 1.395(10) . ?
N2 C36 1.375(10) . ?
N2 C39 1.399(11) . ?
C21A C20A 1.378(9) . ?
C4A C3A 1.370(10) . ?
C1A H1A 0.9300 . ?
C1A C2A 1.374(10) . ?
C20A H20A 0.9800 . ?
C20A C19A 1.420(9) . ?
C22A H22A 0.9600 . ?
C22A H22B 0.9600 . ?
C22A H22C 0.9600 . ?
C19A H19A 0.9800 . ?
C6A C7A 1.384(10) . ?
C6A C11A 1.370(9) . ?
C7A H7A 0.9300 . ?
C7A C8A 1.385(10) . ?
C3A H3A 0.9300 . ?
C3A C2A 1.414(10) . ?
C30A C31A 1.384(10) . ?
C30A C35A 1.382(10) . ?
C12A C13A 1.391(10) . ?
C12A C17A 1.369(10) . ?
C2A H2A 0.9300 . ?
C24A C25A 1.389(10) . ?
C24A C29A 1.389(10) . ?
C18 C5 1.542(11) . ?
C18 C19 1.365(10) . ?
C11A H11A 0.9300 . ?
C11A C10A 1.407(10) . ?
C54A C53A 1.395(11) . ?
C54A C55A 1.414(11) . ?
C37A H37A 0.9300 . ?
C37A C38A 1.395(10) . ?
N4 C53 1.288(10) . ?
N4 C60 1.444(12) . ?
C24 C23 1.523(11) . ?
C24 C25 1.361(11) . ?
C24 C29 1.384(11) . ?
C40A C41A 1.471(12) . ?
C40A C47A 1.460(12) . ?
C25A H25A 0.9300 . ?
C25A C26A 1.386(11) . ?
C4 C5 1.536(11) . ?
C4 C3 1.363(11) . ?
C22 H22D 0.9600 . ?
C22 H22E 0.9600 . ?
C22 H22F 0.9600 . ?
C39A H39A 0.9300 . ?
C39A C38A 1.359(10) . ?
C23 C36 1.536(11) . ?
C23 C21 1.505(10) . ?
C23 C30 1.560(11) . ?
C13A H13A 0.9300 . ?
C13A C14A 1.374(11) . ?
C36 C37 1.370(11) . ?
C58A H58A 0.9300 . ?
C58A C57A 1.385(11) . ?
C29A H29A 0.9300 . ?
C29A C28A 1.368(10) . ?
C54 C53 1.415(12) . ?
C54 C59 1.442(11) . ?
C54 C55 1.419(12) . ?
C31A H31A 0.9300 . ?
C31A C32A 1.378(11) . ?
C21 C20 1.379(11) . ?
C56A H56A 0.9300 . ?
C56A C57A 1.392(12) . ?
C56A C55A 1.343(11) . ?
C5 C12 1.537(12) . ?
C5 C6 1.527(12) . ?
C65A H65A 0.9300 . ?
C65A C60A 1.373(11) . ?
C65A C64A 1.377(12) . ?
C57 C58 1.350(12) . ?
C57 C56 1.409(13) . ?
C41A C46A 1.371(13) . ?
C41A C42A 1.406(12) . ?
C17A H17A 0.9300 . ?
C17A C16A 1.399(11) . ?
C53A H53A 0.9300 . ?
C10A H10A 0.9300 . ?
C10A C9A 1.353(11) . ?
C25 H25 0.9300 . ?
C25 C26 1.386(12) . ?
C53 H53 0.9300 . ?
C8A H8A 0.9300 . ?
C8A C9A 1.353(11) . ?
C9A H9A 0.9300 . ?
C26A H26A 0.9300 . ?
C26A C27A 1.335(12) . ?
C40 C41 1.469(12) . ?
C40 C47 1.489(15) . ?
C61A H61A 0.9300 . ?
C61A C60A 1.368(12) . ?
C61A C62A 1.400(13) . ?
C3 H3 0.9300 . ?
C3 C2 1.405(11) . ?
C58 H58 0.9300 . ?
C58 C59 1.436(11) . ?
C30 C35 1.390(12) . ?
C30 C31 1.355(12) . ?
C26 H26 0.9300 . ?
C26 C27 1.337(12) . ?
C47A C48A 1.390(11) . ?
C47A C52A 1.410(12) . ?
C48A H48A 0.9300 . ?
C48A C49A 1.346(13) . ?
C55A H55A 0.9300 . ?
C19 H19 0.9800 . ?
C19 C20 1.397(11) . ?
C29 H29 0.9300 . ?
C29 C28 1.382(12) . ?
C34A H34A 0.9300 . ?
C34A C33A 1.375(12) . ?
C34A C35A 1.383(11) . ?
C12 C13 1.375(12) . ?
C12 C17 1.405(12) . ?
C16A H16A 0.9300 . ?
C16A C15A 1.382(13) . ?
C2 H2 0.9300 . ?
C2 C1 1.359(12) . ?
C38A H38A 0.9300 . ?
C55 H55 0.9300 . ?
C55 C56 1.355(12) . ?
C14A H14A 0.9300 . ?
C14A C15A 1.338(13) . ?
C20 H20 0.9800 . ?
C41 C42 1.362(14) . ?
C41 C46 1.361(14) . ?
C32A H32A 0.9300 . ?
C32A C33A 1.348(12) . ?
C35 H35 0.9300 . ?
C35 C34 1.385(13) . ?
C66A H66A 0.9600 . ?
C66A H66B 0.9600 . ?
C66A H66C 0.9600 . ?
C6 C11 1.372(11) . ?
C6 C7 1.399(12) . ?
C37 H37 0.9300 . ?
C37 C38 1.402(13) . ?
C15A H15A 0.9300 . ?
C27A H27A 0.9300 . ?
C27A C28A 1.404(12) . ?
C28A H28A 0.9300 . ?
C33A H33A 0.9300 . ?
C35A H35A 0.9300 . ?
C28 H28 0.9300 . ?
C28 C27 1.362(12) . ?
C31 H31 0.9300 . ?
C31 C32 1.409(13) . ?
C27 H27 0.9300 . ?
C38 H38 0.9300 . ?
C38 C39 1.366(13) . ?
C52A H52A 0.9300 . ?
C52A C51A 1.369(13) . ?
C11 H11 0.9300 . ?
C11 C10 1.387(12) . ?
C13 H13 0.9300 . ?
C13 C14 1.386(13) . ?
C7 H7 0.9300 . ?
C7 C8 1.383(13) . ?
C47 C48 1.345(16) . ?
C47 C52 1.366(17) . ?
C60 C65 1.429(14) . ?
C60 C61 1.370(15) . ?
C1 H1 0.9300 . ?
C39 H39 0.9300 . ?
C46A H46A 0.9300 . ?
C46A C45A 1.422(14) . ?
C64A H64A 0.9300 . ?
C64A C63A 1.382(14) . ?
C34 H34 0.9300 . ?
C34 C33 1.353(14) . ?
C56 H56 0.9300 . ?
C17 H17 0.9300 . ?
C17 C16 1.392(13) . ?
C65 H65 0.9300 . ?
C65 C64 1.411(15) . ?
C42A H42A 0.9300 . ?
C42A C43A 1.399(14) . ?
C43A H43A 0.9300 . ?
C43A C44A 1.358(16) . ?
C16 H16 0.9300 . ?
C16 C15 1.346(14) . ?
C10 H10 0.9300 . ?
C10 C9 1.354(13) . ?
C62A H62A 0.9300 . ?
C62A C63A 1.349(14) . ?
C50A H50A 0.9300 . ?
C50A C49A 1.355(14) . ?
C50A C51A 1.362(14) . ?
C44 H44 0.9300 . ?
C44 C45 1.309(16) . ?
C44 C43 1.321(16) . ?
C9 H9 0.9300 . ?
C9 C8 1.380(14) . ?
C61 H61 0.9300 . ?
C61 C62 1.415(15) . ?
C42 H42 0.9300 . ?
C42 C43 1.375(14) . ?
C33 H33 0.9300 . ?
C33 C32 1.385(15) . ?
C46 H46 0.9300 . ?
C46 C45 1.429(14) . ?
C49A H49A 0.9300 . ?
C63A H63A 0.9300 . ?
C14 H14 0.9300 . ?
C14 C15 1.357(14) . ?
C51A H51A 0.9300 . ?
C8 H8 0.9300 . ?
C66 H66D 0.9600 . ?
C66 H66E 0.9600 . ?
C66 H66F 0.9600 . ?
C15 H15 0.9300 . ?
C45 H45 0.9300 . ?
C45A H45A 0.9300 . ?
C45A C44A 1.412(16) . ?
C64 H64 0.9300 . ?
C64 C63 1.327(18) . ?
C32 H32 0.9300 . ?
C43 H43 0.9300 . ?
C63 H63 0.9300 . ?
C63 C62 1.346(18) . ?
C44A H44A 0.9300 . ?
C62 H62 0.9300 . ?
C48 H48 0.9300 . ?
C48 C49 1.418(18) . ?
C49 H49 0.9300 . ?
C49 C50 1.31(2) . ?
C50 H50 0.9300 . ?
C50 C51 1.35(2) . ?
C52 H52 0.9300 . ?
C52 C51 1.430(18) . ?
C51 H51 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1A Lu1A N3A 74.23(18) . . ?
N1A Lu1A N5A 89.0(2) . . ?
N1A Lu1A N2A 105.5(2) . . ?
N1A Lu1A C18A 65.8(2) . . ?
N1A Lu1A N4A 118.0(2) . . ?
N1A Lu1A C21A 104.14(19) . . ?
N1A Lu1A C20A 114.0(2) . . ?
N1A Lu1A C19A 90.1(2) . . ?
N3A Lu1A C18A 30.03(16) . . ?
N3A Lu1A C21A 29.92(17) . . ?
N3A Lu1A C20A 48.29(18) . . ?
N3A Lu1A C19A 48.17(18) . . ?
N5A Lu1A N3A 158.7(2) . . ?
N5A Lu1A C18A 149.6(2) . . ?
N5A Lu1A N4A 76.0(2) . . ?
N5A Lu1A C21A 161.0(2) . . ?
N5A Lu1A C20A 152.9(2) . . ?
N5A Lu1A C19A 147.2(2) . . ?
N2A Lu1A N3A 73.51(18) . . ?
N2A Lu1A N5A 99.3(2) . . ?
N2A Lu1A C18A 103.54(19) . . ?
N2A Lu1A N4A 135.9(2) . . ?
N2A Lu1A C21A 64.3(2) . . ?
N2A Lu1A C20A 88.5(2) . . ?
N2A Lu1A C19A 112.5(2) . . ?
C18A Lu1A C21A 49.11(19) . . ?
C18A Lu1A C20A 48.3(2) . . ?
C18A Lu1A C19A 28.55(19) . . ?
N4A Lu1A N3A 123.3(2) . . ?
N4A Lu1A C18A 100.3(2) . . ?
N4A Lu1A C21A 108.5(2) . . ?
N4A Lu1A C20A 80.4(2) . . ?
N4A Lu1A C19A 75.5(2) . . ?
C21A Lu1A C20A 28.76(19) . . ?
C21A Lu1A C19A 48.27(19) . . ?
C19A Lu1A C20A 29.60(19) . . ?
N3 Lu1 C18 29.76(19) . . ?
N3 Lu1 C21 30.0(2) . . ?
N3 Lu1 C19 48.1(2) . . ?
N3 Lu1 C20 48.3(2) . . ?
N5 Lu1 N3 160.2(2) . . ?
N5 Lu1 N1 101.1(2) . . ?
N5 Lu1 C18 163.1(2) . . ?
N5 Lu1 N4 74.4(3) . . ?
N5 Lu1 C21 147.7(2) . . ?
N5 Lu1 C19 151.8(2) . . ?
N5 Lu1 C20 144.5(2) . . ?
N1 Lu1 N3 73.9(2) . . ?
N1 Lu1 C18 65.4(2) . . ?
N1 Lu1 N4 132.0(3) . . ?
N1 Lu1 C21 103.9(2) . . ?
N1 Lu1 C19 89.8(2) . . ?
N1 Lu1 C20 113.5(2) . . ?
N2 Lu1 N3 74.5(2) . . ?
N2 Lu1 N5 88.8(3) . . ?
N2 Lu1 N1 105.2(3) . . ?
N2 Lu1 C18 104.2(2) . . ?
N2 Lu1 N4 122.2(3) . . ?
N2 Lu1 C21 65.2(2) . . ?
N2 Lu1 C19 113.6(2) . . ?
N2 Lu1 C20 90.0(2) . . ?
C18 Lu1 C19 28.6(2) . . ?
C18 Lu1 C20 48.1(2) . . ?
N4 Lu1 N3 123.5(2) . . ?
N4 Lu1 C18 106.4(3) . . ?
N4 Lu1 C21 102.6(2) . . ?
N4 Lu1 C19 78.9(3) . . ?
N4 Lu1 C20 76.3(2) . . ?
C21 Lu1 C18 49.1(2) . . ?
C21 Lu1 C19 48.5(2) . . ?
C21 Lu1 C20 29.2(2) . . ?
C20 Lu1 C19 29.3(2) . . ?
C4A N1A Lu1A 129.8(4) . . ?
C1A N1A Lu1A 122.1(5) . . ?
C1A N1A C4A 105.6(6) . . ?
C18A N3A Lu1A 76.7(3) . . ?
C18A N3A C22A 126.2(6) . . ?
C21A N3A Lu1A 77.4(3) . . ?
C21A N3A C18A 108.3(5) . . ?
C21A N3A C22A 125.5(5) . . ?
C22A N3A Lu1A 114.1(4) . . ?
N6A N5A Lu1A 125.9(4) . . ?
C59A N5A Lu1A 115.0(5) . . ?
C59A N5A N6A 109.0(6) . . ?
C36A N2A Lu1A 130.4(4) . . ?
C39A N2A Lu1A 121.7(5) . . ?
C39A N2A C36A 105.0(6) . . ?
N3A C18A Lu1A 73.3(3) . . ?
N3A C18A C5A 122.2(6) . . ?
C5A C18A Lu1A 110.2(4) . . ?
C19A C18A Lu1A 76.9(4) . . ?
C19A C18A N3A 107.4(6) . . ?
C19A C18A C5A 130.0(6) . . ?
C18 N3 Lu1 77.5(4) . . ?
C18 N3 C22 125.3(7) . . ?
C18 N3 C21 108.8(6) . . ?
C22 N3 Lu1 114.4(4) . . ?
C21 N3 Lu1 76.6(4) . . ?
C21 N3 C22 125.8(7) . . ?
C57A O1A C66A 119.2(8) . . ?
N6 N5 Lu1 117.6(5) . . ?
C59 N5 Lu1 118.4(5) . . ?
C59 N5 N6 111.6(7) . . ?
C40A N6A N5A 115.7(7) . . ?
C57 O1 C66 117.4(8) . . ?
C4 N1 Lu1 129.0(5) . . ?
C1 N1 Lu1 125.1(6) . . ?
C1 N1 C4 103.4(7) . . ?
C53A N4A Lu1A 115.2(6) . . ?
C53A N4A C60A 115.7(7) . . ?
C60A N4A Lu1A 126.5(5) . . ?
C18A C5A C6A 113.2(5) . . ?
C18A C5A C12A 106.5(5) . . ?
C4A C5A C18A 107.6(5) . . ?
C4A C5A C6A 111.9(6) . . ?
C4A C5A C12A 111.0(5) . . ?
C6A C5A C12A 106.5(5) . . ?
C36A C23A C21A 106.4(5) . . ?
C36A C23A C30A 112.1(6) . . ?
C36A C23A C24A 112.4(6) . . ?
C21A C23A C30A 108.6(5) . . ?
C21A C23A C24A 110.0(6) . . ?
C30A C23A C24A 107.3(5) . . ?
C40 N6 N5 115.8(7) . . ?
N2A C36A C23A 117.5(6) . . ?
C37A C36A N2A 108.8(6) . . ?
C37A C36A C23A 133.8(6) . . ?
N5A C59A C54A 118.3(7) . . ?
N5A C59A C58A 122.1(8) . . ?
C58A C59A C54A 119.4(7) . . ?
C36 N2 Lu1 130.4(5) . . ?
C36 N2 C39 105.3(7) . . ?
C39 N2 Lu1 121.8(6) . . ?
N3A C21A Lu1A 72.7(3) . . ?
N3A C21A C23A 123.8(6) . . ?
C23A C21A Lu1A 112.1(4) . . ?
C20A C21A Lu1A 77.4(4) . . ?
C20A C21A N3A 107.6(6) . . ?
C20A C21A C23A 128.4(6) . . ?
N1A C4A C5A 117.1(6) . . ?
C3A C4A N1A 109.3(6) . . ?
C3A C4A C5A 133.5(7) . . ?
N1A C1A H1A 124.1 . . ?
N1A C1A C2A 111.7(7) . . ?
C2A C1A H1A 124.1 . . ?
Lu1A C20A H20A 125.9 . . ?
C21A C20A Lu1A 73.8(4) . . ?
C21A C20A H20A 125.9 . . ?
C21A C20A C19A 107.4(6) . . ?
C19A C20A Lu1A 73.9(4) . . ?
C19A C20A H20A 125.9 . . ?
N3A C22A H22A 109.5 . . ?
N3A C22A H22B 109.5 . . ?
N3A C22A H22C 109.5 . . ?
H22A C22A H22B 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
Lu1A C19A H19A 124.8 . . ?
C18A C19A Lu1A 74.6(4) . . ?
C18A C19A C20A 109.3(6) . . ?
C18A C19A H19A 124.8 . . ?
C20A C19A Lu1A 76.5(4) . . ?
C20A C19A H19A 124.8 . . ?
C7A C6A C5A 119.8(6) . . ?
C11A C6A C5A 123.0(6) . . ?
C11A C6A C7A 117.2(7) . . ?
C6A C7A H7A 119.3 . . ?
C6A C7A C8A 121.3(8) . . ?
C8A C7A H7A 119.3 . . ?
C4A C3A H3A 125.9 . . ?
C4A C3A C2A 108.2(7) . . ?
C2A C3A H3A 125.9 . . ?
C31A C30A C23A 122.2(7) . . ?
C35A C30A C23A 120.6(7) . . ?
C35A C30A C31A 117.1(7) . . ?
C13A C12A C5A 120.7(7) . . ?
C17A C12A C5A 119.1(7) . . ?
C17A C12A C13A 120.2(7) . . ?
C1A C2A C3A 105.2(7) . . ?
C1A C2A H2A 127.4 . . ?
C3A C2A H2A 127.4 . . ?
C25A C24A C23A 122.5(7) . . ?
C25A C24A C29A 116.7(7) . . ?
C29A C24A C23A 120.5(7) . . ?
N3 C18 Lu1 72.7(4) . . ?
N3 C18 C5 122.5(7) . . ?
C5 C18 Lu1 112.2(5) . . ?
C19 C18 Lu1 77.0(5) . . ?
C19 C18 N3 107.5(7) . . ?
C19 C18 C5 129.9(7) . . ?
C6A C11A H11A 119.4 . . ?
C6A C11A C10A 121.3(8) . . ?
C10A C11A H11A 119.4 . . ?
C53A C54A C59A 126.2(7) . . ?
C53A C54A C55A 116.0(8) . . ?
C55A C54A C59A 117.4(8) . . ?
C36A C37A H37A 125.8 . . ?
C36A C37A C38A 108.4(7) . . ?
C38A C37A H37A 125.8 . . ?
C53 N4 Lu1 118.6(6) . . ?
C53 N4 C60 114.3(8) . . ?
C60 N4 Lu1 124.8(6) . . ?
C25 C24 C23 123.2(8) . . ?
C25 C24 C29 117.1(8) . . ?
C29 C24 C23 119.6(8) . . ?
N6A C40A C41A 115.5(8) . . ?
N6A C40A C47A 126.7(8) . . ?
C47A C40A C41A 117.8(8) . . ?
C24A C25A H25A 119.6 . . ?
C26A C25A C24A 120.8(8) . . ?
C26A C25A H25A 119.6 . . ?
N1 C4 C5 118.4(7) . . ?
C3 C4 N1 111.1(7) . . ?
C3 C4 C5 130.3(8) . . ?
N3 C22 H22D 109.5 . . ?
N3 C22 H22E 109.5 . . ?
N3 C22 H22F 109.5 . . ?
H22D C22 H22E 109.5 . . ?
H22D C22 H22F 109.5 . . ?
H22E C22 H22F 109.5 . . ?
N2A C39A H39A 123.8 . . ?
C38A C39A N2A 112.4(7) . . ?
C38A C39A H39A 123.8 . . ?
C24 C23 C36 112.0(7) . . ?
C24 C23 C30 108.5(6) . . ?
C36 C23 C30 109.5(7) . . ?
C21 C23 C24 112.8(7) . . ?
C21 C23 C36 106.2(6) . . ?
C21 C23 C30 107.7(7) . . ?
C12A C13A H13A 120.1 . . ?
C14A C13A C12A 119.8(9) . . ?
C14A C13A H13A 120.1 . . ?
N2 C36 C23 116.9(7) . . ?
C37 C36 N2 110.7(8) . . ?
C37 C36 C23 132.3(8) . . ?
C59A C58A H58A 120.2 . . ?
C57A C58A C59A 119.5(9) . . ?
C57A C58A H58A 120.2 . . ?
C24A C29A H29A 118.8 . . ?
C28A C29A C24A 122.5(8) . . ?
C28A C29A H29A 118.8 . . ?
C53 C54 C59 123.1(8) . . ?
C53 C54 C55 117.5(9) . . ?
C55 C54 C59 118.9(9) . . ?
C30A C31A H31A 119.5 . . ?
C32A C31A C30A 121.0(8) . . ?
C32A C31A H31A 119.5 . . ?
N3 C21 Lu1 73.4(4) . . ?
N3 C21 C23 123.3(7) . . ?
C23 C21 Lu1 111.6(5) . . ?
C20 C21 Lu1 76.5(5) . . ?
C20 C21 N3 106.3(7) . . ?
C20 C21 C23 130.2(8) . . ?
C57A C56A H56A 120.7 . . ?
C55A C56A H56A 120.7 . . ?
C55A C56A C57A 118.7(9) . . ?
C4 C5 C18 105.4(6) . . ?
C4 C5 C12 109.7(7) . . ?
C12 C5 C18 108.4(7) . . ?
C6 C5 C18 111.3(7) . . ?
C6 C5 C4 114.7(7) . . ?
C6 C5 C12 107.3(7) . . ?
C60A C65A H65A 119.8 . . ?
C60A C65A C64A 120.4(10) . . ?
C64A C65A H65A 119.8 . . ?
O1 C57 C56 114.7(9) . . ?
C58 C57 O1 123.8(10) . . ?
C58 C57 C56 121.5(10) . . ?
C46A C41A C40A 121.6(9) . . ?
C46A C41A C42A 117.6(10) . . ?
C42A C41A C40A 120.8(10) . . ?
C12A C17A H17A 120.6 . . ?
C12A C17A C16A 118.9(9) . . ?
C16A C17A H17A 120.6 . . ?
N4A C53A C54A 127.5(8) . . ?
N4A C53A H53A 116.3 . . ?
C54A C53A H53A 116.3 . . ?
C11A C10A H10A 120.1 . . ?
C9A C10A C11A 119.7(8) . . ?
C9A C10A H10A 120.1 . . ?
C24 C25 H25 119.4 . . ?
C24 C25 C26 121.2(9) . . ?
C26 C25 H25 119.4 . . ?
N4 C53 C54 126.9(9) . . ?
N4 C53 H53 116.5 . . ?
C54 C53 H53 116.5 . . ?
C7A C8A H8A 119.8 . . ?
C9A C8A C7A 120.4(8) . . ?
C9A C8A H8A 119.8 . . ?
C10A C9A H9A 120.0 . . ?
C8A C9A C10A 120.1(8) . . ?
C8A C9A H9A 120.0 . . ?
C25A C26A H26A 119.3 . . ?
C27A C26A C25A 121.4(9) . . ?
C27A C26A H26A 119.3 . . ?
O1A C57A C58A 123.4(9) . . ?
O1A C57A C56A 114.6(8) . . ?
C58A C57A C56A 121.9(9) . . ?
N6 C40 C41 115.2(9) . . ?
N6 C40 C47 125.0(8) . . ?
C41 C40 C47 119.7(9) . . ?
C60A C61A H61A 120.2 . . ?
C60A C61A C62A 119.7(10) . . ?
C62A C61A H61A 120.2 . . ?
C4 C3 H3 126.8 . . ?
C4 C3 C2 106.4(8) . . ?
C2 C3 H3 126.8 . . ?
C57 C58 H58 119.1 . . ?
C57 C58 C59 121.7(9) . . ?
C59 C58 H58 119.1 . . ?
C35 C30 C23 118.8(8) . . ?
C31 C30 C23 122.2(8) . . ?
C31 C30 C35 119.1(9) . . ?
C25 C26 H26 119.6 . . ?
C27 C26 C25 120.8(10) . . ?
C27 C26 H26 119.6 . . ?
C48A C47A C40A 119.2(8) . . ?
C48A C47A C52A 117.1(9) . . ?
C52A C47A C40A 123.2(8) . . ?
C47A C48A H48A 119.1 . . ?
C49A C48A C47A 121.9(10) . . ?
C49A C48A H48A 119.1 . . ?
C54A C55A H55A 118.5 . . ?
C56A C55A C54A 123.0(9) . . ?
C56A C55A H55A 118.5 . . ?
Lu1 C19 H19 125.4 . . ?
C18 C19 Lu1 74.4(5) . . ?
C18 C19 H19 125.4 . . ?
C18 C19 C20 108.4(7) . . ?
C20 C19 Lu1 74.4(5) . . ?
C20 C19 H19 125.4 . . ?
C24 C29 H29 119.3 . . ?
C28 C29 C24 121.4(9) . . ?
C28 C29 H29 119.3 . . ?
N5 C59 C54 120.7(8) . . ?
N5 C59 C58 122.7(8) . . ?
C58 C59 C54 116.6(8) . . ?
C33A C34A H34A 120.7 . . ?
C33A C34A C35A 118.6(9) . . ?
C35A C34A H34A 120.7 . . ?
C13 C12 C5 122.7(8) . . ?
C13 C12 C17 116.8(9) . . ?
C17 C12 C5 120.2(8) . . ?
C17A C16A H16A 120.1 . . ?
C15A C16A C17A 119.8(9) . . ?
C15A C16A H16A 120.1 . . ?
C3 C2 H2 126.8 . . ?
C1 C2 C3 106.5(8) . . ?
C1 C2 H2 126.8 . . ?
C37A C38A H38A 127.2 . . ?
C39A C38A C37A 105.5(7) . . ?
C39A C38A H38A 127.2 . . ?
C54 C55 H55 118.8 . . ?
C56 C55 C54 122.3(9) . . ?
C56 C55 H55 118.8 . . ?
C13A C14A H14A 119.7 . . ?
C15A C14A C13A 120.7(10) . . ?
C15A C14A H14A 119.7 . . ?
Lu1 C20 H20 125.0 . . ?
C21 C20 Lu1 74.3(5) . . ?
C21 C20 C19 108.9(8) . . ?
C21 C20 H20 125.0 . . ?
C19 C20 Lu1 76.3(5) . . ?
C19 C20 H20 125.0 . . ?
C42 C41 C40 122.2(10) . . ?
C46 C41 C40 122.5(11) . . ?
C46 C41 C42 115.2(10) . . ?
C65A C60A N4A 116.7(8) . . ?
C61A C60A N4A 123.0(9) . . ?
C61A C60A C65A 120.3(9) . . ?
C31A C32A H32A 119.8 . . ?
C33A C32A C31A 120.5(9) . . ?
C33A C32A H32A 119.8 . . ?
C30 C35 H35 119.9 . . ?
C34 C35 C30 120.3(10) . . ?
C34 C35 H35 119.9 . . ?
O1A C66A H66A 109.5 . . ?
O1A C66A H66B 109.5 . . ?
O1A C66A H66C 109.5 . . ?
H66A C66A H66B 109.5 . . ?
H66A C66A H66C 109.5 . . ?
H66B C66A H66C 109.5 . . ?
C11 C6 C5 123.9(8) . . ?
C11 C6 C7 116.9(9) . . ?
C7 C6 C5 119.1(8) . . ?
C36 C37 H37 126.6 . . ?
C36 C37 C38 106.9(9) . . ?
C38 C37 H37 126.6 . . ?
C16A C15A H15A 119.7 . . ?
C14A C15A C16A 120.6(9) . . ?
C14A C15A H15A 119.7 . . ?
C26A C27A H27A 120.2 . . ?
C26A C27A C28A 119.6(8) . . ?
C28A C27A H27A 120.2 . . ?
C29A C28A C27A 118.9(8) . . ?
C29A C28A H28A 120.6 . . ?
C27A C28A H28A 120.6 . . ?
C34A C33A H33A 119.7 . . ?
C32A C33A C34A 120.6(9) . . ?
C32A C33A H33A 119.7 . . ?
C30A C35A C34A 122.0(9) . . ?
C30A C35A H35A 119.0 . . ?
C34A C35A H35A 119.0 . . ?
C29 C28 H28 120.2 . . ?
C27 C28 C29 119.6(10) . . ?
C27 C28 H28 120.2 . . ?
C30 C31 H31 120.1 . . ?
C30 C31 C32 119.8(10) . . ?
C32 C31 H31 120.1 . . ?
C26 C27 C28 119.8(10) . . ?
C26 C27 H27 120.1 . . ?
C28 C27 H27 120.1 . . ?
C37 C38 H38 126.4 . . ?
C39 C38 C37 107.2(9) . . ?
C39 C38 H38 126.4 . . ?
C47A C52A H52A 120.2 . . ?
C51A C52A C47A 119.6(10) . . ?
C51A C52A H52A 120.2 . . ?
C6 C11 H11 118.9 . . ?
C6 C11 C10 122.2(9) . . ?
C10 C11 H11 118.9 . . ?
C12 C13 H13 118.8 . . ?
C12 C13 C14 122.3(10) . . ?
C14 C13 H13 118.8 . . ?
C6 C7 H7 119.7 . . ?
C8 C7 C6 120.7(10) . . ?
C8 C7 H7 119.7 . . ?
C48 C47 C40 122.2(14) . . ?
C48 C47 C52 116.0(14) . . ?
C52 C47 C40 121.8(12) . . ?
C65 C60 N4 121.6(11) . . ?
C61 C60 N4 118.5(11) . . ?
C61 C60 C65 119.9(11) . . ?
N1 C1 H1 123.7 . . ?
C2 C1 N1 112.5(8) . . ?
C2 C1 H1 123.7 . . ?
N2 C39 H39 125.0 . . ?
C38 C39 N2 109.9(9) . . ?
C38 C39 H39 125.0 . . ?
C41A C46A H46A 118.1 . . ?
C41A C46A C45A 123.9(11) . . ?
C45A C46A H46A 118.1 . . ?
C65A C64A H64A 120.6 . . ?
C65A C64A C63A 118.7(11) . . ?
C63A C64A H64A 120.6 . . ?
C35 C34 H34 119.1 . . ?
C33 C34 C35 121.8(11) . . ?
C33 C34 H34 119.1 . . ?
C57 C56 H56 120.6 . . ?
C55 C56 C57 118.9(10) . . ?
C55 C56 H56 120.6 . . ?
C12 C17 H17 119.8 . . ?
C16 C17 C12 120.5(10) . . ?
C16 C17 H17 119.8 . . ?
C60 C65 H65 121.0 . . ?
C64 C65 C60 118.0(13) . . ?
C64 C65 H65 121.0 . . ?
C41A C42A H42A 120.0 . . ?
C43A C42A C41A 120.0(12) . . ?
C43A C42A H42A 120.0 . . ?
C42A C43A H43A 119.4 . . ?
C44A C43A C42A 121.2(13) . . ?
C44A C43A H43A 119.4 . . ?
C17 C16 H16 120.2 . . ?
C15 C16 C17 119.7(11) . . ?
C15 C16 H16 120.2 . . ?
C11 C10 H10 119.8 . . ?
C9 C10 C11 120.4(10) . . ?
C9 C10 H10 119.8 . . ?
C61A C62A H62A 120.4 . . ?
C63A C62A C61A 119.2(11) . . ?
C63A C62A H62A 120.4 . . ?
C49A C50A H50A 119.9 . . ?
C49A C50A C51A 120.3(11) . . ?
C51A C50A H50A 119.9 . . ?
C45 C44 H44 118.2 . . ?
C45 C44 C43 123.6(13) . . ?
C43 C44 H44 118.2 . . ?
C10 C9 H9 120.5 . . ?
C10 C9 C8 119.0(11) . . ?
C8 C9 H9 120.5 . . ?
C60 C61 H61 119.9 . . ?
C60 C61 C62 120.2(14) . . ?
C62 C61 H61 119.9 . . ?
C41 C42 H42 118.1 . . ?
C41 C42 C43 123.8(12) . . ?
C43 C42 H42 118.1 . . ?
C34 C33 H33 121.0 . . ?
C34 C33 C32 118.0(11) . . ?
C32 C33 H33 121.0 . . ?
C41 C46 H46 119.2 . . ?
C41 C46 C45 121.6(12) . . ?
C45 C46 H46 119.2 . . ?
C48A C49A C50A 120.3(11) . . ?
C48A C49A H49A 119.9 . . ?
C50A C49A H49A 119.9 . . ?
C64A C63A H63A 119.2 . . ?
C62A C63A C64A 121.7(11) . . ?
C62A C63A H63A 119.2 . . ?
C13 C14 H14 120.6 . . ?
C15 C14 C13 118.7(11) . . ?
C15 C14 H14 120.6 . . ?
C52A C51A H51A 119.6 . . ?
C50A C51A C52A 120.8(11) . . ?
C50A C51A H51A 119.6 . . ?
C7 C8 H8 119.6 . . ?
C9 C8 C7 120.8(10) . . ?
C9 C8 H8 119.6 . . ?
O1 C66 H66D 109.5 . . ?
O1 C66 H66E 109.5 . . ?
O1 C66 H66F 109.5 . . ?
H66D C66 H66E 109.5 . . ?
H66D C66 H66F 109.5 . . ?
H66E C66 H66F 109.5 . . ?
C16 C15 C14 121.8(12) . . ?
C16 C15 H15 119.1 . . ?
C14 C15 H15 119.1 . . ?
C44 C45 C46 117.6(13) . . ?
C44 C45 H45 121.2 . . ?
C46 C45 H45 121.2 . . ?
C46A C45A H45A 122.0 . . ?
C44A C45A C46A 116.0(13) . . ?
C44A C45A H45A 122.0 . . ?
C65 C64 H64 120.6 . . ?
C63 C64 C65 118.9(14) . . ?
C63 C64 H64 120.6 . . ?
C31 C32 H32 119.5 . . ?
C33 C32 C31 121.0(11) . . ?
C33 C32 H32 119.5 . . ?
C44 C43 C42 117.8(14) . . ?
C44 C43 H43 121.1 . . ?
C42 C43 H43 121.1 . . ?
C64 C63 H63 117.3 . . ?
C64 C63 C62 125.4(15) . . ?
C62 C63 H63 117.3 . . ?
C43A C44A C45A 121.2(12) . . ?
C43A C44A H44A 119.4 . . ?
C45A C44A H44A 119.4 . . ?
C61 C62 H62 121.3 . . ?
C63 C62 C61 117.5(15) . . ?
C63 C62 H62 121.3 . . ?
C47 C48 H48 119.3 . . ?
C47 C48 C49 121.4(16) . . ?
C49 C48 H48 119.3 . . ?
C48 C49 H49 120.5 . . ?
C50 C49 C48 119.0(18) . . ?
C50 C49 H49 120.5 . . ?
C49 C50 H50 117.6 . . ?
C49 C50 C51 124.8(19) . . ?
C51 C50 H50 117.6 . . ?
C47 C52 H52 117.7 . . ?
C47 C52 C51 124.7(15) . . ?
C51 C52 H52 117.7 . . ?
C50 C51 C52 113.9(17) . . ?
C50 C51 H51 123.1 . . ?
C52 C51 H51 123.1 . . ?

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
Lu1A N1A C4A C5A -18.0(8) . . . . ?
Lu1A N1A C4A C3A 160.1(5) . . . . ?
Lu1A N1A C1A C2A -161.8(5) . . . . ?
Lu1A N3A C18A C5A -103.7(6) . . . . ?
Lu1A N3A C18A C19A 70.0(5) . . . . ?
Lu1A N3A C21A C23A 105.4(6) . . . . ?
Lu1A N3A C21A C20A -70.3(5) . . . . ?
Lu1A N5A N6A C40A 88.0(7) . . . . ?
Lu1A N5A C59A C54A -45.1(8) . . . . ?
Lu1A N5A C59A C58A 139.9(6) . . . . ?
Lu1A N2A C36A C23A 18.6(9) . . . . ?
Lu1A N2A C36A C37A -160.9(5) . . . . ?
Lu1A N2A C39A C38A 163.7(5) . . . . ?
Lu1A C18A C5A C4A -30.9(6) . . . . ?
Lu1A C18A C5A C6A -155.1(4) . . . . ?
Lu1A C18A C5A C12A 88.2(5) . . . . ?
Lu1A C18A C19A C20A 69.3(5) . . . . ?
Lu1A N4A C53A C54A 28.0(11) . . . . ?
Lu1A N4A C60A C65A -64.2(9) . . . . ?
Lu1A N4A C60A C61A 115.5(8) . . . . ?
Lu1A C21A C20A C19A -66.8(5) . . . . ?
Lu1A C20A C19A C18A -68.0(5) . . . . ?
Lu1 N3 C18 C5 -105.8(7) . . . . ?
Lu1 N3 C18 C19 69.8(6) . . . . ?
Lu1 N3 C21 C23 105.3(7) . . . . ?
Lu1 N3 C21 C20 -70.1(6) . . . . ?
Lu1 N5 N6 C40 -107.6(8) . . . . ?
Lu1 N5 C59 C54 44.9(10) . . . . ?
Lu1 N5 C59 C58 -138.3(7) . . . . ?
Lu1 N1 C4 C5 -19.7(11) . . . . ?
Lu1 N1 C4 C3 163.7(6) . . . . ?
Lu1 N1 C1 C2 -165.4(6) . . . . ?
Lu1 N2 C36 C23 20.5(11) . . . . ?
Lu1 N2 C36 C37 -161.7(7) . . . . ?
Lu1 N2 C39 C38 163.1(7) . . . . ?
Lu1 C18 C5 C4 -30.5(8) . . . . ?
Lu1 C18 C5 C12 86.9(7) . . . . ?
Lu1 C18 C5 C6 -155.3(5) . . . . ?
Lu1 C18 C19 C20 67.2(6) . . . . ?
Lu1 N4 C53 C54 -26.7(12) . . . . ?
Lu1 N4 C60 C65 -114.5(10) . . . . ?
Lu1 N4 C60 C61 63.5(12) . . . . ?
Lu1 C21 C20 C19 -69.1(6) . . . . ?
Lu1 C19 C20 C21 67.8(6) . . . . ?
N1A C4A C3A C2A 0.9(8) . . . . ?
N1A C1A C2A C3A -1.0(9) . . . . ?
N3A C18A C5A C4A 51.6(8) . . . . ?
N3A C18A C5A C6A -72.6(8) . . . . ?
N3A C18A C5A C12A 170.7(6) . . . . ?
N3A C18A C19A Lu1A -67.5(4) . . . . ?
N3A C18A C19A C20A 1.8(8) . . . . ?
N3A C21A C20A Lu1A 67.0(4) . . . . ?
N3A C21A C20A C19A 0.2(7) . . . . ?
N5A N6A C40A C41A -177.6(6) . . . . ?
N5A N6A C40A C47A 4.8(11) . . . . ?
N5A C59A C54A C53A -6.9(12) . . . . ?
N5A C59A C54A C55A -179.0(7) . . . . ?
N5A C59A C58A C57A 179.5(7) . . . . ?
N2A C36A C37A C38A -0.2(9) . . . . ?
N2A C39A C38A C37A -1.5(10) . . . . ?
C18A N3A C21A Lu1A 71.2(4) . . . . ?
C18A N3A C21A C23A 176.5(6) . . . . ?
C18A N3A C21A C20A 0.9(7) . . . . ?
C18A C5A C4A N1A 32.8(7) . . . . ?
C18A C5A C4A C3A -144.7(8) . . . . ?
C18A C5A C6A C7A -177.5(6) . . . . ?
C18A C5A C6A C11A -0.3(10) . . . . ?
C18A C5A C12A C13A -107.7(7) . . . . ?
C18A C5A C12A C17A 71.9(8) . . . . ?
N3 C18 C5 C4 52.7(10) . . . . ?
N3 C18 C5 C12 170.0(7) . . . . ?
N3 C18 C5 C6 -72.2(9) . . . . ?
N3 C18 C19 Lu1 -66.9(5) . . . . ?
N3 C18 C19 C20 0.3(9) . . . . ?
N3 C21 C20 Lu1 67.9(5) . . . . ?
N3 C21 C20 C19 -1.2(9) . . . . ?
N5 N6 C40 C41 -179.2(7) . . . . ?
N5 N6 C40 C47 -2.2(14) . . . . ?
N6A N5A C59A C54A 167.2(6) . . . . ?
N6A N5A C59A C58A -7.9(9) . . . . ?
N6A C40A C41A C46A 36.0(12) . . . . ?
N6A C40A C41A C42A -143.8(8) . . . . ?
N6A C40A C47A C48A -134.6(9) . . . . ?
N6A C40A C47A C52A 53.2(12) . . . . ?
O1 C57 C58 C59 -177.2(8) . . . . ?
O1 C57 C56 C55 179.2(8) . . . . ?
N1 C4 C5 C18 33.0(10) . . . . ?
N1 C4 C5 C12 -83.5(9) . . . . ?
N1 C4 C5 C6 155.7(7) . . . . ?
N1 C4 C3 C2 -0.2(10) . . . . ?
C5A C18A C19A Lu1A 105.5(7) . . . . ?
C5A C18A C19A C20A 174.8(6) . . . . ?
C5A C4A C3A C2A 178.5(7) . . . . ?
C5A C6A C7A C8A 178.1(7) . . . . ?
C5A C6A C11A C10A -176.9(7) . . . . ?
C5A C12A C13A C14A 179.2(7) . . . . ?
C5A C12A C17A C16A -179.0(7) . . . . ?
C23A C36A C37A C38A -179.5(7) . . . . ?
C23A C21A C20A Lu1A -108.3(7) . . . . ?
C23A C21A C20A C19A -175.2(6) . . . . ?
C23A C30A C31A C32A 177.9(8) . . . . ?
C23A C30A C35A C34A -177.0(8) . . . . ?
C23A C24A C25A C26A 176.6(7) . . . . ?
C23A C24A C29A C28A -177.6(8) . . . . ?
N6 N5 C59 C54 -173.8(7) . . . . ?
N6 N5 C59 C58 3.1(11) . . . . ?
N6 C40 C41 C42 14.0(14) . . . . ?
N6 C40 C41 C46 -162.4(10) . . . . ?
N6 C40 C47 C48 -101.3(13) . . . . ?
N6 C40 C47 C52 77.0(16) . . . . ?
C36A N2A C39A C38A 1.4(9) . . . . ?
C36A C23A C21A Lu1A 30.9(6) . . . . ?
C36A C23A C21A N3A -52.5(8) . . . . ?
C36A C23A C21A C20A 122.2(7) . . . . ?
C36A C23A C30A C31A -18.6(9) . . . . ?
C36A C23A C30A C35A 161.1(7) . . . . ?
C36A C23A C24A C25A 126.9(8) . . . . ?
C36A C23A C24A C29A -59.9(9) . . . . ?
C36A C37A C38A C39A 1.0(9) . . . . ?
C59A N5A N6A C40A -128.7(7) . . . . ?
C59A C54A C53A N4A 16.6(14) . . . . ?
C59A C54A C55A C56A 1.4(13) . . . . ?
C59A C58A C57A O1A 177.1(7) . . . . ?
C59A C58A C57A C56A -2.8(13) . . . . ?
N2 C36 C37 C38 0.6(12) . . . . ?
C21A N3A C18A Lu1A -71.7(4) . . . . ?
C21A N3A C18A C5A -175.4(6) . . . . ?
C21A N3A C18A C19A -1.7(7) . . . . ?
C21A C23A C36A N2A -32.6(8) . . . . ?
C21A C23A C36A C37A 146.8(8) . . . . ?
C21A C23A C30A C31A 98.7(8) . . . . ?
C21A C23A C30A C35A -81.6(8) . . . . ?
C21A C23A C24A C25A 8.6(10) . . . . ?
C21A C23A C24A C29A -178.2(7) . . . . ?
C21A C20A C19A Lu1A 66.8(5) . . . . ?
C21A C20A C19A C18A -1.3(8) . . . . ?
C4A N1A C1A C2A 1.6(8) . . . . ?
C4A C5A C6A C7A 60.7(8) . . . . ?
C4A C5A C6A C11A -122.1(7) . . . . ?
C4A C5A C12A C13A 9.2(9) . . . . ?
C4A C5A C12A C17A -171.3(6) . . . . ?
C4A C3A C2A C1A 0.1(8) . . . . ?
C1A N1A C4A C5A -179.6(6) . . . . ?
C1A N1A C4A C3A -1.5(7) . . . . ?
C22A N3A C18A Lu1A 110.2(6) . . . . ?
C22A N3A C18A C5A 6.5(10) . . . . ?
C22A N3A C18A C19A -179.8(6) . . . . ?
C22A N3A C21A Lu1A -110.7(6) . . . . ?
C22A N3A C21A C23A -5.3(10) . . . . ?
C22A N3A C21A C20A 179.0(6) . . . . ?
C19A C18A C5A C4A -120.5(8) . . . . ?
C19A C18A C5A C6A 115.3(8) . . . . ?
C19A C18A C5A C12A -1.4(10) . . . . ?
C6A C5A C4A N1A 157.8(6) . . . . ?
C6A C5A C4A C3A -19.7(10) . . . . ?
C6A C5A C12A C13A 131.2(7) . . . . ?
C6A C5A C12A C17A -49.3(8) . . . . ?
C6A C7A C8A C9A -0.1(13) . . . . ?
C6A C11A C10A C9A -2.1(13) . . . . ?
C7A C6A C11A C10A 0.3(11) . . . . ?
C7A C8A C9A C10A -1.7(14) . . . . ?
C30A C23A C36A N2A 86.1(7) . . . . ?
C30A C23A C36A C37A -94.6(9) . . . . ?
C30A C23A C21A Lu1A -90.0(6) . . . . ?
C30A C23A C21A N3A -173.4(6) . . . . ?
C30A C23A C21A C20A 1.2(9) . . . . ?
C30A C23A C24A C25A -109.4(8) . . . . ?
C30A C23A C24A C29A 63.8(9) . . . . ?
C30A C31A C32A C33A 0.7(15) . . . . ?
C12A C5A C4A N1A -83.4(7) . . . . ?
C12A C5A C4A C3A 99.2(9) . . . . ?
C12A C5A C6A C7A -60.8(8) . . . . ?
C12A C5A C6A C11A 116.4(7) . . . . ?
C12A C13A C14A C15A 0.7(14) . . . . ?
C12A C17A C16A C15A -1.1(13) . . . . ?
C24A C23A C36A N2A -152.9(6) . . . . ?
C24A C23A C36A C37A 26.4(11) . . . . ?
C24A C23A C21A Lu1A 152.8(4) . . . . ?
C24A C23A C21A N3A 69.4(8) . . . . ?
C24A C23A C21A C20A -115.9(7) . . . . ?
C24A C23A C30A C31A -142.4(7) . . . . ?
C24A C23A C30A C35A 37.2(9) . . . . ?
C24A C25A C26A C27A -0.8(14) . . . . ?
C24A C29A C28A C27A 2.5(14) . . . . ?
C18 N3 C21 Lu1 71.5(5) . . . . ?
C18 N3 C21 C23 176.9(7) . . . . ?
C18 N3 C21 C20 1.4(9) . . . . ?
C18 C5 C12 C13 -115.8(10) . . . . ?
C18 C5 C12 C17 70.3(11) . . . . ?
C18 C5 C6 C11 -6.6(12) . . . . ?
C18 C5 C6 C7 178.6(8) . . . . ?
C18 C19 C20 Lu1 -67.2(6) . . . . ?
C18 C19 C20 C21 0.6(10) . . . . ?
C11A C6A C7A C8A 0.7(11) . . . . ?
C11A C10A C9A C8A 2.7(14) . . . . ?
C54A C59A C58A C57A 4.5(11) . . . . ?
N4 C60 C65 C64 178.2(10) . . . . ?
N4 C60 C61 C62 -178.6(10) . . . . ?
C24 C23 C36 N2 -157.0(7) . . . . ?
C24 C23 C36 C37 25.7(13) . . . . ?
C24 C23 C21 Lu1 153.5(5) . . . . ?
C24 C23 C21 N3 69.7(9) . . . . ?
C24 C23 C21 C20 -116.1(9) . . . . ?
C24 C23 C30 C35 47.6(11) . . . . ?
C24 C23 C30 C31 -132.3(9) . . . . ?
C24 C25 C26 C27 -2.0(14) . . . . ?
C24 C29 C28 C27 1.4(14) . . . . ?
C40A C41A C46A C45A -179.8(9) . . . . ?
C40A C41A C42A C43A 177.2(9) . . . . ?
C40A C47A C48A C49A -174.9(9) . . . . ?
C40A C47A C52A C51A 172.6(8) . . . . ?
C25A C24A C29A C28A -4.1(12) . . . . ?
C25A C26A C27A C28A -0.9(15) . . . . ?
C4 N1 C1 C2 -2.1(10) . . . . ?
C4 C5 C12 C13 -1.2(13) . . . . ?
C4 C5 C12 C17 -175.1(9) . . . . ?
C4 C5 C6 C11 -126.1(9) . . . . ?
C4 C5 C6 C7 59.1(11) . . . . ?
C4 C3 C2 C1 -1.1(11) . . . . ?
C22 N3 C18 Lu1 111.1(7) . . . . ?
C22 N3 C18 C5 5.4(11) . . . . ?
C22 N3 C18 C19 -179.1(7) . . . . ?
C22 N3 C21 Lu1 -110.5(7) . . . . ?
C22 N3 C21 C23 -5.2(12) . . . . ?
C22 N3 C21 C20 179.4(7) . . . . ?
C39A N2A C36A C23A 178.8(6) . . . . ?
C39A N2A C36A C37A -0.7(8) . . . . ?
C23 C24 C25 C26 -179.4(8) . . . . ?
C23 C24 C29 C28 179.5(8) . . . . ?
C23 C36 C37 C38 177.9(9) . . . . ?
C23 C21 C20 Lu1 -107.1(9) . . . . ?
C23 C21 C20 C19 -176.2(8) . . . . ?
C23 C30 C35 C34 -178.6(9) . . . . ?
C23 C30 C31 C32 177.9(9) . . . . ?
C13A C12A C17A C16A 0.6(12) . . . . ?
C13A C14A C15A C16A -1.3(15) . . . . ?
C36 N2 C39 C38 -0.6(11) . . . . ?
C36 C23 C21 Lu1 30.5(7) . . . . ?
C36 C23 C21 N3 -53.4(10) . . . . ?
C36 C23 C21 C20 120.9(9) . . . . ?
C36 C23 C30 C35 170.2(8) . . . . ?
C36 C23 C30 C31 -9.7(12) . . . . ?
C36 C37 C38 C39 -0.9(13) . . . . ?
C58A C59A C54A C53A 168.3(8) . . . . ?
C58A C59A C54A C55A -3.8(11) . . . . ?
C29A C24A C25A C26A 3.2(12) . . . . ?
C54 C55 C56 C57 -0.9(14) . . . . ?
C31A C30A C35A C34A 2.7(12) . . . . ?
C31A C32A C33A C34A -0.4(16) . . . . ?
C21 N3 C18 Lu1 -70.9(5) . . . . ?
C21 N3 C18 C5 -176.7(7) . . . . ?
C21 N3 C18 C19 -1.1(9) . . . . ?
C21 C23 C36 N2 -33.5(10) . . . . ?
C21 C23 C36 C37 149.3(10) . . . . ?
C21 C23 C30 C35 -74.8(10) . . . . ?
C21 C23 C30 C31 105.3(10) . . . . ?
C5 C18 C19 Lu1 108.2(8) . . . . ?
C5 C18 C19 C20 175.5(8) . . . . ?
C5 C4 C3 C2 -176.3(9) . . . . ?
C5 C12 C13 C14 -177.1(10) . . . . ?
C5 C12 C17 C16 179.2(10) . . . . ?
C5 C6 C11 C10 -175.1(9) . . . . ?
C5 C6 C7 C8 176.6(9) . . . . ?
C65A C64A C63A C62A -2.8(15) . . . . ?
C57 C58 C59 N5 179.8(8) . . . . ?
C57 C58 C59 C54 -3.2(13) . . . . ?
C41A C40A C47A C48A 47.8(11) . . . . ?
C41A C40A C47A C52A -124.4(9) . . . . ?
C41A C46A C45A C44A 2.4(17) . . . . ?
C41A C42A C43A C44A 2.8(17) . . . . ?
C17A C12A C13A C14A -0.4(12) . . . . ?
C17A C16A C15A C14A 1.4(15) . . . . ?
C53A N4A C60A C65A 135.2(8) . . . . ?
C53A N4A C60A C61A -45.1(11) . . . . ?
C53A C54A C55A C56A -171.5(9) . . . . ?
C25 C24 C23 C36 120.0(9) . . . . ?
C25 C24 C23 C21 0.3(11) . . . . ?
C25 C24 C23 C30 -119.0(9) . . . . ?
C25 C24 C29 C28 -3.2(13) . . . . ?
C25 C26 C27 C28 0.1(15) . . . . ?
C53 N4 C60 C65 47.8(13) . . . . ?
C53 N4 C60 C61 -134.2(10) . . . . ?
C53 C54 C59 N5 6.8(13) . . . . ?
C53 C54 C59 C58 -170.3(8) . . . . ?
C53 C54 C55 C56 172.7(9) . . . . ?
C26A C27A C28A C29A 0.1(15) . . . . ?
C57A C56A C55A C54A 0.4(14) . . . . ?
C40 C41 C42 C43 -179.9(10) . . . . ?
C40 C41 C46 C45 178.7(9) . . . . ?
C40 C47 C48 C49 -179.4(11) . . . . ?
C40 C47 C52 C51 178.2(13) . . . . ?
C61A C62A C63A C64A 1.6(16) . . . . ?
C3 C4 C5 C18 -151.2(9) . . . . ?
C3 C4 C5 C12 92.4(11) . . . . ?
C3 C4 C5 C6 -28.5(13) . . . . ?
C3 C2 C1 N1 2.1(11) . . . . ?
C58 C57 C56 C55 -1.6(14) . . . . ?
C30 C23 C36 N2 82.5(9) . . . . ?
C30 C23 C36 C37 -94.7(12) . . . . ?
C30 C23 C21 Lu1 -86.7(6) . . . . ?
C30 C23 C21 N3 -170.6(7) . . . . ?
C30 C23 C21 C20 3.7(12) . . . . ?
C30 C35 C34 C33 -1.4(17) . . . . ?
C30 C31 C32 C33 2.9(17) . . . . ?
C47A C40A C41A C46A -146.1(9) . . . . ?
C47A C40A C41A C42A 34.0(11) . . . . ?
C47A C48A C49A C50A 2.0(16) . . . . ?
C47A C52A C51A C50A 2.0(15) . . . . ?
C48A C47A C52A C51A 0.2(13) . . . . ?
C55A C54A C53A N4A -171.2(8) . . . . ?
C55A C56A C57A O1A -179.6(8) . . . . ?
C55A C56A C57A C58A 0.3(14) . . . . ?
C19 C18 C5 C4 -121.9(9) . . . . ?
C19 C18 C5 C12 -4.5(12) . . . . ?
C19 C18 C5 C6 113.3(10) . . . . ?
C29 C24 C23 C36 -62.9(10) . . . . ?
C29 C24 C23 C21 177.4(7) . . . . ?
C29 C24 C23 C30 58.1(10) . . . . ?
C29 C24 C25 C26 3.5(13) . . . . ?
C29 C28 C27 C26 0.2(15) . . . . ?
C59 N5 N6 C40 110.7(9) . . . . ?
C59 C54 C53 N4 -15.9(15) . . . . ?
C59 C54 C55 C56 1.1(13) . . . . ?
C12 C5 C6 C11 111.8(10) . . . . ?
C12 C5 C6 C7 -63.0(10) . . . . ?
C12 C13 C14 C15 1.2(19) . . . . ?
C12 C17 C16 C15 -5.3(19) . . . . ?
C55 C54 C53 N4 172.8(9) . . . . ?
C55 C54 C59 N5 177.9(8) . . . . ?
C55 C54 C59 C58 0.8(12) . . . . ?
C41 C40 C47 C48 75.6(15) . . . . ?
C41 C40 C47 C52 -106.1(13) . . . . ?
C41 C42 C43 C44 -0.4(19) . . . . ?
C41 C46 C45 C44 2.6(18) . . . . ?
C60A N4A C53A C54A -169.1(8) . . . . ?
C60A C65A C64A C63A 1.6(14) . . . . ?
C60A C61A C62A C63A 0.7(14) . . . . ?
C35 C30 C31 C32 -2.0(15) . . . . ?
C35 C34 C33 C32 2.2(18) . . . . ?
C66A O1A C57A C58A -0.1(13) . . . . ?
C66A O1A C57A C56A 179.9(8) . . . . ?
C6 C5 C12 C13 123.9(10) . . . . ?
C6 C5 C12 C17 -50.0(11) . . . . ?
C6 C11 C10 C9 -1.8(16) . . . . ?
C6 C7 C8 C9 -0.8(17) . . . . ?
C37 C38 C39 N2 0.9(13) . . . . ?
C33A C34A C35A C30A -2.5(14) . . . . ?
C35A C30A C31A C32A -1.8(12) . . . . ?
C35A C34A C33A C32A 1.3(15) . . . . ?
C31 C30 C35 C34 1.3(15) . . . . ?
C52A C47A C48A C49A -2.2(14) . . . . ?
C11 C6 C7 C8 1.4(15) . . . . ?
C11 C10 C9 C8 2.4(17) . . . . ?
C13 C12 C17 C16 5.0(16) . . . . ?
C13 C14 C15 C16 -1(2) . . . . ?
C7 C6 C11 C10 -0.1(15) . . . . ?
C47 C40 C41 C42 -163.2(11) . . . . ?
C47 C40 C41 C46 20.4(15) . . . . ?
C47 C48 C49 C50 0(2) . . . . ?
C47 C52 C51 C50 2(2) . . . . ?
C60 N4 C53 C54 169.9(9) . . . . ?
C60 C65 C64 C63 -1.5(18) . . . . ?
C60 C61 C62 C63 2.2(19) . . . . ?
C1 N1 C4 C5 178.0(7) . . . . ?
C1 N1 C4 C3 1.4(10) . . . . ?
C39 N2 C36 C23 -177.8(7) . . . . ?
C39 N2 C36 C37 0.0(10) . . . . ?
C46A C41A C42A C43A -2.7(14) . . . . ?
C46A C45A C44A C43A -2.4(18) . . . . ?
C64A C65A C60A N4A -179.6(7) . . . . ?
C64A C65A C60A C61A 0.7(13) . . . . ?
C34 C33 C32 C31 -2.9(18) . . . . ?
C56 C57 C58 C59 3.7(14) . . . . ?
C17 C12 C13 C14 -2.9(16) . . . . ?
C17 C16 C15 C14 3(2) . . . . ?
C65 C60 C61 C62 -0.6(18) . . . . ?
C65 C64 C63 C62 3(2) . . . . ?
C42A C41A C46A C45A 0.1(16) . . . . ?
C42A C43A C44A C45A -0.1(19) . . . . ?
C10 C9 C8 C7 -1.2(18) . . . . ?
C62A C61A C60A N4A 178.5(7) . . . . ?
C62A C61A C60A C65A -1.9(13) . . . . ?
C61 C60 C65 C64 0.2(17) . . . . ?
C42 C41 C46 C45 2.0(16) . . . . ?
C46 C41 C42 C43 -3.2(17) . . . . ?
C49A C50A C51A C52A -2.3(17) . . . . ?
C51A C50A C49A C48A 0.3(17) . . . . ?
C66 O1 C57 C58 2.4(14) . . . . ?
C66 O1 C57 C56 -178.4(9) . . . . ?
C45 C44 C43 C42 6(2) . . . . ?
C64 C63 C62 C61 -4(2) . . . . ?
C43 C44 C45 C46 -7(2) . . . . ?
C48 C47 C52 C51 -3(2) . . . . ?
C48 C49 C50 C51 -2(3) . . . . ?
C49 C50 C51 C52 1(3) . . . . ?
C52 C47 C48 C49 2(2) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.266 0.207 0.304 512.1 95.9 ?
2 -0.234 0.293 0.804 512.1 98.7 ?
3 0.234 0.707 0.196 512.1 93.5 ?
4 -0.266 0.793 0.696 512.1 96.2 ?

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

data_2d
_database_code_depnum_ccdc_archive 'CCDC 2192990'
loop_
_audit_author_name
_audit_author_address
'Dianjun Guo'
;Anhui Normal University
China
;
_audit_update_record             
;
2022-08-13 deposited with the CCDC.	2023-07-19 downloaded from the CCDC.
;
_audit_creation_date             2022-03-30
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C66 H53 N6 O Y'
_chemical_formula_sum            'C66 H53 N6 O Y'
_chemical_formula_weight         1035.05
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   11.5090(10)
_cell_length_b                   14.3067(13)
_cell_length_c                   21.0746(19)
_cell_angle_alpha                75.5750(10)
_cell_angle_beta                 85.9730(10)
_cell_angle_gamma                69.0990(10)
_cell_volume                     3138.9(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5464
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      20.934
_cell_measurement_theta_min      2.374
_shelx_estimated_absorpt_T_max   0.829
_shelx_estimated_absorpt_T_min   0.815
_exptl_absorpt_coefficient_mu    0.971
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5390
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0906 before and 0.0535 after correction.
The Ratio of minimum to maximum transmission is 0.7229.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light black'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.095
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1076
_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  0.0836
_diffrn_reflns_av_unetI/netI     0.1360
_diffrn_reflns_Laue_measured_fraction_full 0.997
_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       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            37086
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.527
_diffrn_reflns_theta_min         1.570
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6875
_reflns_number_total             14255
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.265
_refine_diff_density_min         -0.272
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.926
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     669
_refine_ls_number_reflns         14255
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1385
_refine_ls_R_factor_gt           0.0572
_refine_ls_restrained_S_all      0.926
_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)+(0.0506P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1081
_refine_ls_wR_factor_ref         0.1298
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C20(H20), C19(H19)
2.b Aromatic/amide H refined with riding coordinates:
 C38(H38), C36(H36), C1(H1), C22(H22), C32(H32), C58(H58), C7(H7), C2(H2),
 C26(H26), C39(H39), C11(H11), C30(H30), C9(H9), C56(H56), C10(H10), C13(H13),
 C3(H3), C53(H53), C35(H35), C55(H55), C8(H8), C48(H48), C27(H27), C65(H65),
 C17(H17), C61(H61), C29(H29), C28(H28), C16(H16), C62(H62), C46(H46), C34(H34),
  C63(H63), C14(H14), C33(H33), C15(H15), C52(H52), C64(H64), C42(H42),
 C49(H49), C51(H51), C43(H43), C50(H50), C45(H45), C44(H44)
2.c Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C66(H66A,H66B,H66C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Y1 Y 0.67369(3) 0.27549(2) 0.28548(2) 0.04444(12) Uani 1 1 d . . . . .
N3 N 0.6922(2) 0.14343(18) 0.40244(12) 0.0410(6) Uani 1 1 d . . . . .
N1 N 0.5272(2) 0.36294(19) 0.34840(12) 0.0476(7) Uani 1 1 d . . . . .
O1 O 0.3453(3) 0.77040(19) 0.14052(13) 0.0760(7) Uani 1 1 d . . . . .
N2 N 0.6201(2) 0.1396(2) 0.27124(12) 0.0465(7) Uani 1 1 d . . . . .
N5 N 0.5833(2) 0.4033(2) 0.19325(12) 0.0500(7) Uani 1 1 d . . . . .
C37 C 0.5270(3) 0.3591(2) 0.41492(15) 0.0425(8) Uani 1 1 d . . . . .
N6 N 0.4841(2) 0.4004(2) 0.15785(14) 0.0535(7) Uani 1 1 d . . . . .
N4 N 0.8255(2) 0.3536(2) 0.24596(13) 0.0539(7) Uani 1 1 d . . . . .
C31 C 0.7254(3) 0.3722(2) 0.45118(15) 0.0451(8) Uani 1 1 d . . . . .
C18 C 0.7870(3) 0.0845(2) 0.36857(14) 0.0396(7) Uani 1 1 d . . . . .
C12 C 0.9029(3) -0.0548(3) 0.31354(17) 0.0487(8) Uani 1 1 d . . . . .
C38 C 0.4142(3) 0.4186(2) 0.43275(16) 0.0497(8) Uani 1 1 d . . . . .
H38 H 0.391543 0.428957 0.474382 0.060 Uiso 1 1 calc R U . . .
C36 C 0.7004(3) 0.4635(3) 0.40436(16) 0.0545(9) Uani 1 1 d . . . . .
H36 H 0.634121 0.484969 0.374921 0.065 Uiso 1 1 calc R U . . .
C5 C 0.7783(3) -0.0077(2) 0.34722(15) 0.0431(8) Uani 1 1 d . . . . .
C6 C 0.7654(3) -0.0862(2) 0.40953(16) 0.0458(8) Uani 1 1 d . . . . .
C23 C 0.5736(3) 0.1266(2) 0.42270(15) 0.0482(8) Uani 1 1 d . . . . .
H23A H 0.514663 0.187993 0.432618 0.072 Uiso 1 1 calc R U . . .
H23B H 0.588439 0.070426 0.460871 0.072 Uiso 1 1 calc R U . . .
H23C H 0.541061 0.110538 0.387715 0.072 Uiso 1 1 calc R U . . .
C20 C 0.8454(3) 0.2069(2) 0.39089(14) 0.0420(8) Uani 1 1 d . . . . .
H20 H 0.900193 0.242368 0.398273 0.050 Uiso 1 1 calc R U . . .
C1 C 0.5304(3) 0.1517(3) 0.22638(16) 0.0562(9) Uani 1 1 d . . . . .
H1 H 0.477462 0.214792 0.202440 0.067 Uiso 1 1 calc R U . . .
C47 C 0.4150(3) 0.3477(3) 0.07494(17) 0.0579(9) Uani 1 1 d . . . . .
C24 C 0.6512(3) 0.2998(2) 0.45341(14) 0.0420(8) Uani 1 1 d . . . . .
C21 C 0.7301(3) 0.2188(2) 0.41764(15) 0.0418(8) Uani 1 1 d . . . . .
C22 C 0.4082(3) 0.4273(3) 0.32617(17) 0.0549(9) Uani 1 1 d . . . . .
H22 H 0.379930 0.444682 0.283039 0.066 Uiso 1 1 calc R U . . .
C19 C 0.8801(3) 0.1241(2) 0.36095(14) 0.0435(8) Uani 1 1 d . . . . .
H19 H 0.962669 0.092844 0.343935 0.052 Uiso 1 1 calc R U . . .
C32 C 0.8246(3) 0.3425(3) 0.49384(17) 0.0608(10) Uani 1 1 d . . . . .
H32 H 0.842963 0.280914 0.525704 0.073 Uiso 1 1 calc R U . . .
C59 C 0.5684(3) 0.5028(3) 0.19232(15) 0.0480(8) Uani 1 1 d . . . . .
C58 C 0.4612(3) 0.5874(3) 0.16481(15) 0.0517(9) Uani 1 1 d . . . . .
H58 H 0.398611 0.575288 0.146223 0.062 Uiso 1 1 calc R U . . .
C7 C 0.8227(3) -0.0964(3) 0.46781(18) 0.0591(9) Uani 1 1 d . . . . .
H7 H 0.867484 -0.053980 0.468765 0.071 Uiso 1 1 calc R U . . .
C2 C 0.5308(3) 0.0580(3) 0.22226(18) 0.0662(10) Uani 1 1 d . . . . .
H2 H 0.479807 0.046437 0.195025 0.079 Uiso 1 1 calc R U . . .
C25 C 0.6322(3) 0.2519(3) 0.52584(15) 0.0457(8) Uani 1 1 d . . . . .
C40 C 0.5177(3) 0.3554(3) 0.11075(16) 0.0532(9) Uani 1 1 d . . . . .
C57 C 0.4474(4) 0.6859(3) 0.16489(17) 0.0612(10) Uani 1 1 d . . . . .
C26 C 0.5730(3) 0.3157(3) 0.56704(17) 0.0557(9) Uani 1 1 d . . . . .
H26 H 0.546053 0.386758 0.550561 0.067 Uiso 1 1 calc R U . . .
C4 C 0.6730(3) 0.0336(3) 0.29664(16) 0.0475(8) Uani 1 1 d . . . . .
C39 C 0.3388(3) 0.4612(3) 0.37561(17) 0.0582(9) Uani 1 1 d . . . . .
H39 H 0.256123 0.504953 0.372500 0.070 Uiso 1 1 calc R U . . .
C11 C 0.7005(3) -0.1514(3) 0.41115(19) 0.0658(10) Uani 1 1 d . . . . .
H11 H 0.659679 -0.146758 0.373302 0.079 Uiso 1 1 calc R U . . .
C30 C 0.6771(3) 0.1467(3) 0.55326(17) 0.0596(9) Uani 1 1 d . . . . .
H30 H 0.722728 0.101782 0.527925 0.072 Uiso 1 1 calc R U . . .
C9 C 0.7509(4) -0.2315(3) 0.5237(2) 0.0712(11) Uani 1 1 d . . . . .
H9 H 0.746039 -0.279969 0.561479 0.085 Uiso 1 1 calc R U . . .
C56 C 0.5414(4) 0.7089(3) 0.19021(17) 0.0669(10) Uani 1 1 d . . . . .
H56 H 0.530787 0.776306 0.190598 0.080 Uiso 1 1 calc R U . . .
C10 C 0.6948(4) -0.2231(3) 0.4673(2) 0.0772(12) Uani 1 1 d . . . . .
H10 H 0.651497 -0.266638 0.466435 0.093 Uiso 1 1 calc R U . . .
C13 C 0.9196(3) -0.0128(3) 0.24848(18) 0.0649(10) Uani 1 1 d . . . . .
H13 H 0.854429 0.041543 0.224445 0.078 Uiso 1 1 calc R U . . .
C3 C 0.6211(3) -0.0170(3) 0.26615(17) 0.0629(10) Uani 1 1 d . . . . .
H3 H 0.642310 -0.088001 0.273483 0.075 Uiso 1 1 calc R U . . .
C53 C 0.7882(3) 0.4540(3) 0.23371(16) 0.0590(10) Uani 1 1 d . . . . .
H53 H 0.849016 0.481623 0.236623 0.071 Uiso 1 1 calc R U . . .
C35 C 0.7733(4) 0.5238(3) 0.4007(2) 0.0729(11) Uani 1 1 d . . . . .
H35 H 0.754903 0.586068 0.369424 0.087 Uiso 1 1 calc R U . . .
C54 C 0.6663(3) 0.5263(3) 0.21649(15) 0.0498(9) Uani 1 1 d . . . . .
C60 C 0.9572(3) 0.2998(3) 0.25249(18) 0.0605(10) Uani 1 1 d . . . . .
C55 C 0.6484(4) 0.6297(3) 0.21416(16) 0.0620(10) Uani 1 1 d . . . . .
H55 H 0.711938 0.644654 0.229547 0.074 Uiso 1 1 calc R U . . .
C41 C 0.6478(4) 0.3130(3) 0.08911(16) 0.0612(10) Uani 1 1 d . . . . .
C8 C 0.8155(3) -0.1669(3) 0.52422(18) 0.0678(10) Uani 1 1 d . . . . .
H8 H 0.854027 -0.171104 0.562679 0.081 Uiso 1 1 calc R U . . .
C48 C 0.4273(4) 0.3374(3) 0.01134(19) 0.0823(12) Uani 1 1 d . . . . .
H48 H 0.502956 0.330480 -0.009310 0.099 Uiso 1 1 calc R U . . .
C27 C 0.5529(3) 0.2764(3) 0.63192(18) 0.0667(10) Uani 1 1 d . . . . .
H27 H 0.512936 0.320828 0.658611 0.080 Uiso 1 1 calc R U . . .
C65 C 1.0315(4) 0.3247(3) 0.29063(19) 0.0744(11) Uani 1 1 d . . . . .
H65 H 0.996545 0.377783 0.311855 0.089 Uiso 1 1 calc R U . . .
C17 C 1.0012(3) -0.1381(3) 0.34666(18) 0.0651(10) Uani 1 1 d . . . . .
H17 H 0.992127 -0.169378 0.390099 0.078 Uiso 1 1 calc R U . . .
C61 C 1.0111(4) 0.2201(3) 0.2229(2) 0.0774(12) Uani 1 1 d . . . . .
H61 H 0.961827 0.203559 0.197521 0.093 Uiso 1 1 calc R U . . .
C29 C 0.6545(4) 0.1079(3) 0.6183(2) 0.0752(12) Uani 1 1 d . . . . .
H29 H 0.682572 0.036929 0.635443 0.090 Uiso 1 1 calc R U . . .
C28 C 0.5922(4) 0.1714(4) 0.65708(19) 0.0719(11) Uani 1 1 d . . . . .
H28 H 0.576147 0.144444 0.700293 0.086 Uiso 1 1 calc R U . . .
C66 C 0.2458(4) 0.7534(3) 0.1141(2) 0.0960(14) Uani 1 1 d . . . . .
H66A H 0.275292 0.721791 0.078048 0.144 Uiso 1 1 calc R U . . .
H66B H 0.179701 0.818096 0.099020 0.144 Uiso 1 1 calc R U . . .
H66C H 0.215530 0.708840 0.147386 0.144 Uiso 1 1 calc R U . . .
C16 C 1.1127(4) -0.1755(3) 0.3161(2) 0.0823(13) Uani 1 1 d . . . . .
H16 H 1.178093 -0.230632 0.339321 0.099 Uiso 1 1 calc R U . . .
C62 C 1.1362(5) 0.1639(4) 0.2296(3) 0.1066(16) Uani 1 1 d . . . . .
H62 H 1.170659 0.109351 0.209567 0.128 Uiso 1 1 calc R U . . .
C46 C 0.7054(4) 0.2099(4) 0.09082(19) 0.0867(13) Uani 1 1 d . . . . .
H46 H 0.661495 0.165326 0.105097 0.104 Uiso 1 1 calc R U . . .
C34 C 0.8718(4) 0.4919(4) 0.4430(2) 0.0842(13) Uani 1 1 d . . . . .
H34 H 0.921915 0.531464 0.439556 0.101 Uiso 1 1 calc R U . . .
C63 C 1.2102(5) 0.1886(5) 0.2661(3) 0.111(2) Uani 1 1 d . . . . .
H63 H 1.295105 0.151368 0.270514 0.134 Uiso 1 1 calc R U . . .
C14 C 1.0319(4) -0.0507(4) 0.2186(2) 0.0822(12) Uani 1 1 d . . . . .
H14 H 1.042031 -0.020098 0.175200 0.099 Uiso 1 1 calc R U . . .
C33 C 0.8972(4) 0.4020(3) 0.4904(2) 0.0787(12) Uani 1 1 d . . . . .
H33 H 0.962949 0.381224 0.520044 0.094 Uiso 1 1 calc R U . . .
C15 C 1.1274(4) -0.1319(4) 0.2520(2) 0.0803(13) Uani 1 1 d . . . . .
H15 H 1.202160 -0.157564 0.231382 0.096 Uiso 1 1 calc R U . . .
C52 C 0.3025(4) 0.3540(3) 0.1053(2) 0.0790(12) Uani 1 1 d . . . . .
H52 H 0.293724 0.358134 0.148829 0.095 Uiso 1 1 calc R U . . .
C64 C 1.1580(4) 0.2689(4) 0.2962(2) 0.0943(15) Uani 1 1 d . . . . .
H64 H 1.208421 0.285899 0.320562 0.113 Uiso 1 1 calc R U . . .
C42 C 0.7155(4) 0.3770(4) 0.0659(2) 0.0917(14) Uani 1 1 d . . . . .
H42 H 0.679059 0.447180 0.063579 0.110 Uiso 1 1 calc R U . . .
C49 C 0.3290(5) 0.3371(4) -0.0220(2) 0.1029(16) Uani 1 1 d . . . . .
H49 H 0.338242 0.330946 -0.065112 0.123 Uiso 1 1 calc R U . . .
C51 C 0.2034(4) 0.3543(4) 0.0720(3) 0.1021(15) Uani 1 1 d . . . . .
H51 H 0.127962 0.360008 0.092739 0.123 Uiso 1 1 calc R U . . .
C43 C 0.8372(6) 0.3374(6) 0.0459(3) 0.126(2) Uani 1 1 d . . . . .
H43 H 0.881770 0.381152 0.030623 0.151 Uiso 1 1 calc R U . . .
C50 C 0.2162(5) 0.3460(4) 0.0084(3) 0.1115(17) Uani 1 1 d . . . . .
H50 H 0.149487 0.346433 -0.014261 0.134 Uiso 1 1 calc R U . . .
C45 C 0.8267(5) 0.1714(4) 0.0718(2) 0.1113(18) Uani 1 1 d . . . . .
H45 H 0.864781 0.101079 0.074806 0.134 Uiso 1 1 calc R U . . .
C44 C 0.8910(6) 0.2361(7) 0.0486(3) 0.133(3) Uani 1 1 d . . . . .
H44 H 0.972123 0.210238 0.034655 0.160 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Y1 N3 2.675(2) . ?
Y1 N1 2.275(3) . ?
Y1 N2 2.328(3) . ?
Y1 N5 2.315(3) . ?
Y1 N4 2.392(3) . ?
Y1 C18 2.761(3) . ?
Y1 C20 2.820(3) . ?
Y1 C21 2.755(3) . ?
Y1 C19 2.830(3) . ?
N3 C18 1.394(3) . ?
N3 C23 1.485(3) . ?
N3 C21 1.407(3) . ?
N1 C37 1.389(4) . ?
N1 C22 1.385(4) . ?
O1 C57 1.367(4) . ?
O1 C66 1.427(4) . ?
N2 C1 1.385(4) . ?
N2 C4 1.393(4) . ?
N5 N6 1.424(3) . ?
N5 C59 1.367(4) . ?
C37 C38 1.362(4) . ?
C37 C24 1.541(4) . ?
N6 C40 1.279(4) . ?
N4 C53 1.305(4) . ?
N4 C60 1.433(4) . ?
C31 C36 1.376(4) . ?
C31 C24 1.551(4) . ?
C31 C32 1.379(4) . ?
C18 C5 1.533(4) . ?
C18 C19 1.364(4) . ?
C12 C5 1.556(4) . ?
C12 C13 1.383(4) . ?
C12 C17 1.387(4) . ?
C38 H38 0.9300 . ?
C38 C39 1.406(4) . ?
C36 H36 0.9300 . ?
C36 C35 1.390(4) . ?
C5 C6 1.537(4) . ?
C5 C4 1.520(4) . ?
C6 C7 1.385(4) . ?
C6 C11 1.382(4) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C20 H20 0.9800 . ?
C20 C21 1.375(4) . ?
C20 C19 1.400(4) . ?
C1 H1 0.9300 . ?
C1 C2 1.363(4) . ?
C47 C40 1.497(4) . ?
C47 C48 1.377(5) . ?
C47 C52 1.386(5) . ?
C24 C21 1.525(4) . ?
C24 C25 1.545(4) . ?
C22 H22 0.9300 . ?
C22 C39 1.348(4) . ?
C19 H19 0.9800 . ?
C32 H32 0.9300 . ?
C32 C33 1.376(4) . ?
C59 C58 1.417(4) . ?
C59 C54 1.441(4) . ?
C58 H58 0.9300 . ?
C58 C57 1.362(5) . ?
C7 H7 0.9300 . ?
C7 C8 1.374(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.390(5) . ?
C25 C26 1.385(4) . ?
C25 C30 1.386(4) . ?
C40 C41 1.487(5) . ?
C57 C56 1.409(5) . ?
C26 H26 0.9300 . ?
C26 C27 1.380(4) . ?
C4 C3 1.375(4) . ?
C39 H39 0.9300 . ?
C11 H11 0.9300 . ?
C11 C10 1.374(5) . ?
C30 H30 0.9300 . ?
C30 C29 1.388(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.351(5) . ?
C9 C8 1.379(5) . ?
C56 H56 0.9300 . ?
C56 C55 1.364(5) . ?
C10 H10 0.9300 . ?
C13 H13 0.9300 . ?
C13 C14 1.384(5) . ?
C3 H3 0.9300 . ?
C53 H53 0.9300 . ?
C53 C54 1.421(5) . ?
C35 H35 0.9300 . ?
C35 C34 1.362(5) . ?
C54 C55 1.408(4) . ?
C60 C65 1.401(5) . ?
C60 C61 1.367(5) . ?
C55 H55 0.9300 . ?
C41 C46 1.377(5) . ?
C41 C42 1.385(5) . ?
C8 H8 0.9300 . ?
C48 H48 0.9300 . ?
C48 C49 1.374(5) . ?
C27 H27 0.9300 . ?
C27 C28 1.376(5) . ?
C65 H65 0.9300 . ?
C65 C64 1.385(5) . ?
C17 H17 0.9300 . ?
C17 C16 1.383(5) . ?
C61 H61 0.9300 . ?
C61 C62 1.373(6) . ?
C29 H29 0.9300 . ?
C29 C28 1.354(5) . ?
C28 H28 0.9300 . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C16 H16 0.9300 . ?
C16 C15 1.366(5) . ?
C62 H62 0.9300 . ?
C62 C63 1.372(7) . ?
C46 H46 0.9300 . ?
C46 C45 1.376(6) . ?
C34 H34 0.9300 . ?
C34 C33 1.368(5) . ?
C63 H63 0.9300 . ?
C63 C64 1.378(6) . ?
C14 H14 0.9300 . ?
C14 C15 1.357(5) . ?
C33 H33 0.9300 . ?
C15 H15 0.9300 . ?
C52 H52 0.9300 . ?
C52 C51 1.379(5) . ?
C64 H64 0.9300 . ?
C42 H42 0.9300 . ?
C42 C43 1.389(6) . ?
C49 H49 0.9300 . ?
C49 C50 1.385(6) . ?
C51 H51 0.9300 . ?
C51 C50 1.367(6) . ?
C43 H43 0.9300 . ?
C43 C44 1.345(8) . ?
C50 H50 0.9300 . ?
C45 H45 0.9300 . ?
C45 C44 1.363(8) . ?
C44 H44 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Y1 C18 29.66(7) . . ?
N3 Y1 C20 47.75(8) . . ?
N3 Y1 C21 30.00(7) . . ?
N3 Y1 C19 47.55(8) . . ?
N1 Y1 N3 74.28(8) . . ?
N1 Y1 N2 108.19(9) . . ?
N1 Y1 N5 89.64(9) . . ?
N1 Y1 N4 113.54(9) . . ?
N1 Y1 C18 103.92(9) . . ?
N1 Y1 C20 88.68(9) . . ?
N1 Y1 C21 64.55(9) . . ?
N1 Y1 C19 112.18(9) . . ?
N2 Y1 N3 72.19(8) . . ?
N2 Y1 N4 138.01(9) . . ?
N2 Y1 C18 62.88(9) . . ?
N2 Y1 C20 110.26(9) . . ?
N2 Y1 C21 102.17(9) . . ?
N2 Y1 C19 86.79(9) . . ?
N5 Y1 N3 159.43(8) . . ?
N5 Y1 N2 101.78(9) . . ?
N5 Y1 N4 74.58(9) . . ?
N5 Y1 C18 161.91(9) . . ?
N5 Y1 C20 146.75(9) . . ?
N5 Y1 C21 149.19(9) . . ?
N5 Y1 C19 153.00(9) . . ?
N4 Y1 N3 123.34(8) . . ?
N4 Y1 C18 109.69(9) . . ?
N4 Y1 C20 75.74(9) . . ?
N4 Y1 C21 99.55(9) . . ?
N4 Y1 C19 81.93(9) . . ?
C18 Y1 C20 47.39(9) . . ?
C18 Y1 C19 28.20(8) . . ?
C20 Y1 C19 28.69(8) . . ?
C21 Y1 C18 48.75(9) . . ?
C21 Y1 C20 28.53(8) . . ?
C21 Y1 C19 47.64(9) . . ?
C18 N3 Y1 78.59(16) . . ?
C18 N3 C23 126.1(2) . . ?
C18 N3 C21 108.7(2) . . ?
C23 N3 Y1 112.80(17) . . ?
C21 N3 Y1 78.13(15) . . ?
C21 N3 C23 125.1(2) . . ?
C37 N1 Y1 131.1(2) . . ?
C22 N1 Y1 124.0(2) . . ?
C22 N1 C37 104.6(3) . . ?
C57 O1 C66 117.4(3) . . ?
C1 N2 Y1 123.3(2) . . ?
C1 N2 C4 105.0(3) . . ?
C4 N2 Y1 131.33(19) . . ?
N6 N5 Y1 121.49(19) . . ?
C59 N5 Y1 118.4(2) . . ?
C59 N5 N6 110.4(3) . . ?
N1 C37 C24 117.5(3) . . ?
C38 C37 N1 110.8(3) . . ?
C38 C37 C24 131.5(3) . . ?
C40 N6 N5 115.0(3) . . ?
C53 N4 Y1 117.0(2) . . ?
C53 N4 C60 116.3(3) . . ?
C60 N4 Y1 124.1(2) . . ?
C36 C31 C24 121.5(3) . . ?
C36 C31 C32 118.2(3) . . ?
C32 C31 C24 120.2(3) . . ?
N3 C18 Y1 71.75(15) . . ?
N3 C18 C5 122.2(2) . . ?
C5 C18 Y1 115.88(18) . . ?
C19 C18 Y1 78.69(18) . . ?
C19 C18 N3 107.5(3) . . ?
C19 C18 C5 130.2(3) . . ?
C13 C12 C5 120.2(3) . . ?
C13 C12 C17 117.4(3) . . ?
C17 C12 C5 122.4(3) . . ?
C37 C38 H38 126.9 . . ?
C37 C38 C39 106.3(3) . . ?
C39 C38 H38 126.9 . . ?
C31 C36 H36 119.8 . . ?
C31 C36 C35 120.5(3) . . ?
C35 C36 H36 119.8 . . ?
C18 C5 C12 106.6(2) . . ?
C18 C5 C6 107.4(2) . . ?
C6 C5 C12 109.8(3) . . ?
C4 C5 C18 107.5(2) . . ?
C4 C5 C12 108.7(2) . . ?
C4 C5 C6 116.4(3) . . ?
C7 C6 C5 120.5(3) . . ?
C11 C6 C5 123.3(3) . . ?
C11 C6 C7 116.2(3) . . ?
N3 C23 H23A 109.5 . . ?
N3 C23 H23B 109.5 . . ?
N3 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Y1 C20 H20 125.2 . . ?
C21 C20 Y1 73.11(17) . . ?
C21 C20 H20 125.2 . . ?
C21 C20 C19 108.8(3) . . ?
C19 C20 Y1 76.04(17) . . ?
C19 C20 H20 125.2 . . ?
N2 C1 H1 124.8 . . ?
C2 C1 N2 110.4(3) . . ?
C2 C1 H1 124.8 . . ?
C48 C47 C40 121.8(3) . . ?
C48 C47 C52 118.4(3) . . ?
C52 C47 C40 119.8(3) . . ?
C37 C24 C31 110.5(2) . . ?
C37 C24 C25 112.3(2) . . ?
C21 C24 C37 107.4(2) . . ?
C21 C24 C31 105.6(2) . . ?
C21 C24 C25 112.2(2) . . ?
C25 C24 C31 108.6(2) . . ?
N3 C21 Y1 71.87(15) . . ?
N3 C21 C24 124.8(3) . . ?
C20 C21 Y1 78.36(18) . . ?
C20 C21 N3 106.4(3) . . ?
C20 C21 C24 128.7(3) . . ?
C24 C21 Y1 112.53(18) . . ?
N1 C22 H22 124.6 . . ?
C39 C22 N1 110.7(3) . . ?
C39 C22 H22 124.6 . . ?
Y1 C19 H19 125.4 . . ?
C18 C19 Y1 73.11(17) . . ?
C18 C19 C20 108.5(3) . . ?
C18 C19 H19 125.4 . . ?
C20 C19 Y1 75.27(17) . . ?
C20 C19 H19 125.4 . . ?
C31 C32 H32 119.2 . . ?
C33 C32 C31 121.6(3) . . ?
C33 C32 H32 119.2 . . ?
N5 C59 C58 122.5(3) . . ?
N5 C59 C54 120.4(3) . . ?
C58 C59 C54 116.9(3) . . ?
C59 C58 H58 119.1 . . ?
C57 C58 C59 121.7(3) . . ?
C57 C58 H58 119.1 . . ?
C6 C7 H7 118.9 . . ?
C8 C7 C6 122.3(3) . . ?
C8 C7 H7 118.9 . . ?
C1 C2 H2 126.2 . . ?
C1 C2 C3 107.6(3) . . ?
C3 C2 H2 126.2 . . ?
C26 C25 C24 119.6(3) . . ?
C26 C25 C30 117.3(3) . . ?
C30 C25 C24 123.0(3) . . ?
N6 C40 C47 115.7(3) . . ?
N6 C40 C41 125.4(3) . . ?
C41 C40 C47 118.9(3) . . ?
O1 C57 C56 114.0(4) . . ?
C58 C57 O1 124.5(4) . . ?
C58 C57 C56 121.4(4) . . ?
C25 C26 H26 119.2 . . ?
C27 C26 C25 121.7(3) . . ?
C27 C26 H26 119.2 . . ?
N2 C4 C5 119.1(3) . . ?
C3 C4 N2 110.0(3) . . ?
C3 C4 C5 130.8(3) . . ?
C38 C39 H39 126.2 . . ?
C22 C39 C38 107.6(3) . . ?
C22 C39 H39 126.2 . . ?
C6 C11 H11 119.2 . . ?
C10 C11 C6 121.6(3) . . ?
C10 C11 H11 119.2 . . ?
C25 C30 H30 119.7 . . ?
C25 C30 C29 120.5(3) . . ?
C29 C30 H30 119.7 . . ?
C10 C9 H9 120.6 . . ?
C10 C9 C8 118.8(4) . . ?
C8 C9 H9 120.6 . . ?
C57 C56 H56 120.8 . . ?
C55 C56 C57 118.3(4) . . ?
C55 C56 H56 120.8 . . ?
C11 C10 H10 119.4 . . ?
C9 C10 C11 121.2(4) . . ?
C9 C10 H10 119.4 . . ?
C12 C13 H13 119.5 . . ?
C12 C13 C14 120.9(4) . . ?
C14 C13 H13 119.5 . . ?
C2 C3 H3 126.5 . . ?
C4 C3 C2 107.0(3) . . ?
C4 C3 H3 126.5 . . ?
N4 C53 H53 116.0 . . ?
N4 C53 C54 128.0(3) . . ?
C54 C53 H53 116.0 . . ?
C36 C35 H35 120.0 . . ?
C34 C35 C36 120.0(4) . . ?
C34 C35 H35 120.0 . . ?
C53 C54 C59 124.1(3) . . ?
C55 C54 C59 118.9(3) . . ?
C55 C54 C53 116.2(3) . . ?
C65 C60 N4 121.3(4) . . ?
C61 C60 N4 119.6(4) . . ?
C61 C60 C65 119.1(4) . . ?
C56 C55 C54 122.5(3) . . ?
C56 C55 H55 118.7 . . ?
C54 C55 H55 118.7 . . ?
C46 C41 C40 122.0(4) . . ?
C46 C41 C42 117.4(4) . . ?
C42 C41 C40 120.5(4) . . ?
C7 C8 C9 119.8(4) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 H8 120.1 . . ?
C47 C48 H48 119.6 . . ?
C49 C48 C47 120.8(4) . . ?
C49 C48 H48 119.6 . . ?
C26 C27 H27 120.1 . . ?
C28 C27 C26 119.9(4) . . ?
C28 C27 H27 120.1 . . ?
C60 C65 H65 120.6 . . ?
C64 C65 C60 118.8(4) . . ?
C64 C65 H65 120.6 . . ?
C12 C17 H17 119.5 . . ?
C16 C17 C12 121.0(4) . . ?
C16 C17 H17 119.5 . . ?
C60 C61 H61 119.2 . . ?
C60 C61 C62 121.7(5) . . ?
C62 C61 H61 119.2 . . ?
C30 C29 H29 119.4 . . ?
C28 C29 C30 121.2(4) . . ?
C28 C29 H29 119.4 . . ?
C27 C28 H28 120.3 . . ?
C29 C28 C27 119.3(4) . . ?
C29 C28 H28 120.3 . . ?
O1 C66 H66A 109.5 . . ?
O1 C66 H66B 109.5 . . ?
O1 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C17 C16 H16 119.8 . . ?
C15 C16 C17 120.5(4) . . ?
C15 C16 H16 119.8 . . ?
C61 C62 H62 120.2 . . ?
C63 C62 C61 119.7(5) . . ?
C63 C62 H62 120.2 . . ?
C41 C46 H46 119.3 . . ?
C45 C46 C41 121.4(5) . . ?
C45 C46 H46 119.3 . . ?
C35 C34 H34 119.9 . . ?
C35 C34 C33 120.3(4) . . ?
C33 C34 H34 119.9 . . ?
C62 C63 H63 120.1 . . ?
C62 C63 C64 119.7(5) . . ?
C64 C63 H63 120.1 . . ?
C13 C14 H14 119.6 . . ?
C15 C14 C13 120.8(4) . . ?
C15 C14 H14 119.6 . . ?
C32 C33 H33 120.3 . . ?
C34 C33 C32 119.4(4) . . ?
C34 C33 H33 120.3 . . ?
C16 C15 H15 120.3 . . ?
C14 C15 C16 119.3(4) . . ?
C14 C15 H15 120.3 . . ?
C47 C52 H52 119.5 . . ?
C51 C52 C47 121.1(4) . . ?
C51 C52 H52 119.5 . . ?
C65 C64 H64 119.5 . . ?
C63 C64 C65 121.0(5) . . ?
C63 C64 H64 119.5 . . ?
C41 C42 H42 119.7 . . ?
C41 C42 C43 120.6(5) . . ?
C43 C42 H42 119.7 . . ?
C48 C49 H49 119.9 . . ?
C48 C49 C50 120.2(4) . . ?
C50 C49 H49 119.9 . . ?
C52 C51 H51 120.1 . . ?
C50 C51 C52 119.9(5) . . ?
C50 C51 H51 120.1 . . ?
C42 C43 H43 119.8 . . ?
C44 C43 C42 120.4(6) . . ?
C44 C43 H43 119.8 . . ?
C49 C50 H50 120.2 . . ?
C51 C50 C49 119.6(4) . . ?
C51 C50 H50 120.2 . . ?
C46 C45 H45 120.0 . . ?
C44 C45 C46 120.1(6) . . ?
C44 C45 H45 120.0 . . ?
C43 C44 C45 120.1(6) . . ?
C43 C44 H44 120.0 . . ?
C45 C44 H44 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Y1 N3 C18 C5 -109.6(3) . . . . ?
Y1 N3 C18 C19 71.3(2) . . . . ?
Y1 N3 C21 C20 -71.5(2) . . . . ?
Y1 N3 C21 C24 105.3(3) . . . . ?
Y1 N1 C37 C38 -174.4(2) . . . . ?
Y1 N1 C37 C24 11.0(4) . . . . ?
Y1 N1 C22 C39 174.6(2) . . . . ?
Y1 N2 C1 C2 171.6(2) . . . . ?
Y1 N2 C4 C5 5.8(4) . . . . ?
Y1 N2 C4 C3 -170.5(2) . . . . ?
Y1 N5 N6 C40 -91.6(3) . . . . ?
Y1 N5 C59 C58 -141.0(2) . . . . ?
Y1 N5 C59 C54 42.6(4) . . . . ?
Y1 N4 C53 C54 -26.3(4) . . . . ?
Y1 N4 C60 C65 -115.2(3) . . . . ?
Y1 N4 C60 C61 62.5(4) . . . . ?
Y1 C18 C5 C12 98.1(2) . . . . ?
Y1 C18 C5 C6 -144.32(19) . . . . ?
Y1 C18 C5 C4 -18.3(3) . . . . ?
Y1 C18 C19 C20 67.5(2) . . . . ?
Y1 C20 C21 N3 66.93(18) . . . . ?
Y1 C20 C21 C24 -109.6(3) . . . . ?
Y1 C20 C19 C18 -66.1(2) . . . . ?
N3 C18 C5 C12 -178.0(3) . . . . ?
N3 C18 C5 C6 -60.4(3) . . . . ?
N3 C18 C5 C4 65.6(3) . . . . ?
N3 C18 C19 Y1 -66.55(19) . . . . ?
N3 C18 C19 C20 1.0(3) . . . . ?
N1 C37 C38 C39 0.7(4) . . . . ?
N1 C37 C24 C31 88.6(3) . . . . ?
N1 C37 C24 C21 -26.2(3) . . . . ?
N1 C37 C24 C25 -150.0(3) . . . . ?
N1 C22 C39 C38 0.3(4) . . . . ?
O1 C57 C56 C55 -178.4(3) . . . . ?
N2 C1 C2 C3 1.0(4) . . . . ?
N2 C4 C3 C2 -2.0(4) . . . . ?
N5 N6 C40 C47 177.4(3) . . . . ?
N5 N6 C40 C41 -3.5(5) . . . . ?
N5 C59 C58 C57 179.3(3) . . . . ?
N5 C59 C54 C53 9.3(5) . . . . ?
N5 C59 C54 C55 179.3(3) . . . . ?
C37 N1 C22 C39 0.1(4) . . . . ?
C37 C38 C39 C22 -0.6(4) . . . . ?
C37 C24 C21 Y1 27.6(3) . . . . ?
C37 C24 C21 N3 -55.4(4) . . . . ?
C37 C24 C21 C20 120.6(3) . . . . ?
C37 C24 C25 C26 -65.1(4) . . . . ?
C37 C24 C25 C30 118.1(3) . . . . ?
N6 N5 C59 C58 5.7(4) . . . . ?
N6 N5 C59 C54 -170.8(3) . . . . ?
N6 C40 C41 C46 118.9(4) . . . . ?
N6 C40 C41 C42 -61.6(5) . . . . ?
N4 C53 C54 C59 -17.6(5) . . . . ?
N4 C53 C54 C55 172.1(3) . . . . ?
N4 C60 C65 C64 178.9(3) . . . . ?
N4 C60 C61 C62 -177.7(4) . . . . ?
C31 C36 C35 C34 1.1(6) . . . . ?
C31 C24 C21 Y1 -90.4(2) . . . . ?
C31 C24 C21 N3 -173.4(3) . . . . ?
C31 C24 C21 C20 2.6(4) . . . . ?
C31 C24 C25 C26 57.4(4) . . . . ?
C31 C24 C25 C30 -119.4(3) . . . . ?
C31 C32 C33 C34 -1.0(6) . . . . ?
C18 N3 C21 Y1 73.47(19) . . . . ?
C18 N3 C21 C20 2.0(3) . . . . ?
C18 N3 C21 C24 178.7(3) . . . . ?
C18 C5 C6 C7 -32.7(4) . . . . ?
C18 C5 C6 C11 148.9(3) . . . . ?
C18 C5 C4 N2 10.3(4) . . . . ?
C18 C5 C4 C3 -174.4(3) . . . . ?
C12 C5 C6 C7 82.8(3) . . . . ?
C12 C5 C6 C11 -95.6(3) . . . . ?
C12 C5 C4 N2 -104.7(3) . . . . ?
C12 C5 C4 C3 70.6(4) . . . . ?
C12 C13 C14 C15 1.9(6) . . . . ?
C12 C17 C16 C15 -1.1(6) . . . . ?
C38 C37 C24 C31 -84.7(4) . . . . ?
C38 C37 C24 C21 160.6(3) . . . . ?
C38 C37 C24 C25 36.8(4) . . . . ?
C36 C31 C24 C37 -19.1(4) . . . . ?
C36 C31 C24 C21 96.8(3) . . . . ?
C36 C31 C24 C25 -142.7(3) . . . . ?
C36 C31 C32 C33 0.2(5) . . . . ?
C36 C35 C34 C33 -1.9(6) . . . . ?
C5 C18 C19 Y1 114.4(3) . . . . ?
C5 C18 C19 C20 -178.0(3) . . . . ?
C5 C12 C13 C14 176.9(3) . . . . ?
C5 C12 C17 C16 -177.3(3) . . . . ?
C5 C6 C7 C8 -178.7(3) . . . . ?
C5 C6 C11 C10 177.7(3) . . . . ?
C5 C4 C3 C2 -177.7(3) . . . . ?
C6 C5 C4 N2 130.7(3) . . . . ?
C6 C5 C4 C3 -53.9(5) . . . . ?
C6 C7 C8 C9 0.9(6) . . . . ?
C6 C11 C10 C9 1.1(6) . . . . ?
C23 N3 C18 Y1 110.0(3) . . . . ?
C23 N3 C18 C5 0.4(4) . . . . ?
C23 N3 C18 C19 -178.7(3) . . . . ?
C23 N3 C21 Y1 -109.7(3) . . . . ?
C23 N3 C21 C20 178.9(3) . . . . ?
C23 N3 C21 C24 -4.4(4) . . . . ?
C1 N2 C4 C5 178.8(3) . . . . ?
C1 N2 C4 C3 2.6(3) . . . . ?
C1 C2 C3 C4 0.6(4) . . . . ?
C47 C40 C41 C46 -62.1(5) . . . . ?
C47 C40 C41 C42 117.4(4) . . . . ?
C47 C48 C49 C50 -0.8(7) . . . . ?
C47 C52 C51 C50 1.4(7) . . . . ?
C24 C37 C38 C39 174.3(3) . . . . ?
C24 C31 C36 C35 -175.9(3) . . . . ?
C24 C31 C32 C33 175.9(3) . . . . ?
C24 C25 C26 C27 179.4(3) . . . . ?
C24 C25 C30 C29 -178.4(3) . . . . ?
C21 N3 C18 Y1 -73.15(18) . . . . ?
C21 N3 C18 C5 177.3(3) . . . . ?
C21 N3 C18 C19 -1.8(3) . . . . ?
C21 C20 C19 Y1 66.4(2) . . . . ?
C21 C20 C19 C18 0.3(3) . . . . ?
C21 C24 C25 C26 173.7(3) . . . . ?
C21 C24 C25 C30 -3.1(4) . . . . ?
C22 N1 C37 C38 -0.5(3) . . . . ?
C22 N1 C37 C24 -175.1(3) . . . . ?
C19 C18 C5 C12 0.9(4) . . . . ?
C19 C18 C5 C6 118.5(3) . . . . ?
C19 C18 C5 C4 -115.5(3) . . . . ?
C19 C20 C21 Y1 -68.3(2) . . . . ?
C19 C20 C21 N3 -1.4(3) . . . . ?
C19 C20 C21 C24 -178.0(3) . . . . ?
C32 C31 C36 C35 -0.2(5) . . . . ?
C32 C31 C24 C37 165.4(3) . . . . ?
C32 C31 C24 C21 -78.7(3) . . . . ?
C32 C31 C24 C25 41.8(4) . . . . ?
C59 N5 N6 C40 122.9(3) . . . . ?
C59 C58 C57 O1 -178.5(3) . . . . ?
C59 C58 C57 C56 2.4(5) . . . . ?
C59 C54 C55 C56 0.4(5) . . . . ?
C58 C59 C54 C53 -167.4(3) . . . . ?
C58 C59 C54 C55 2.7(4) . . . . ?
C58 C57 C56 C55 0.8(5) . . . . ?
C7 C6 C11 C10 -0.8(5) . . . . ?
C25 C24 C21 Y1 151.45(18) . . . . ?
C25 C24 C21 N3 68.5(3) . . . . ?
C25 C24 C21 C20 -115.5(3) . . . . ?
C25 C26 C27 C28 0.0(5) . . . . ?
C25 C30 C29 C28 -2.4(5) . . . . ?
C40 C47 C48 C49 -175.7(4) . . . . ?
C40 C47 C52 C51 175.5(4) . . . . ?
C40 C41 C46 C45 -178.7(4) . . . . ?
C40 C41 C42 C43 179.7(4) . . . . ?
C57 C56 C55 C54 -2.2(5) . . . . ?
C26 C25 C30 C29 4.8(5) . . . . ?
C26 C27 C28 C29 2.5(5) . . . . ?
C4 N2 C1 C2 -2.2(4) . . . . ?
C4 C5 C6 C7 -153.2(3) . . . . ?
C4 C5 C6 C11 28.4(4) . . . . ?
C11 C6 C7 C8 -0.2(5) . . . . ?
C30 C25 C26 C27 -3.6(5) . . . . ?
C30 C29 C28 C27 -1.3(6) . . . . ?
C10 C9 C8 C7 -0.6(6) . . . . ?
C13 C12 C5 C18 -82.7(3) . . . . ?
C13 C12 C5 C6 161.3(3) . . . . ?
C13 C12 C5 C4 32.9(4) . . . . ?
C13 C12 C17 C16 1.9(5) . . . . ?
C13 C14 C15 C16 -1.0(6) . . . . ?
C53 N4 C60 C65 46.3(4) . . . . ?
C53 N4 C60 C61 -136.0(4) . . . . ?
C53 C54 C55 C56 171.2(3) . . . . ?
C35 C34 C33 C32 1.9(7) . . . . ?
C54 C59 C58 C57 -4.1(5) . . . . ?
C60 N4 C53 C54 170.9(3) . . . . ?
C60 C65 C64 C63 -1.5(6) . . . . ?
C60 C61 C62 C63 -1.0(7) . . . . ?
C41 C46 C45 C44 -2.3(7) . . . . ?
C41 C42 C43 C44 0.3(8) . . . . ?
C8 C9 C10 C11 -0.4(6) . . . . ?
C48 C47 C40 N6 155.8(4) . . . . ?
C48 C47 C40 C41 -23.3(5) . . . . ?
C48 C47 C52 C51 -2.6(6) . . . . ?
C48 C49 C50 C51 -0.5(8) . . . . ?
C65 C60 C61 C62 0.1(6) . . . . ?
C17 C12 C5 C18 96.4(3) . . . . ?
C17 C12 C5 C6 -19.6(4) . . . . ?
C17 C12 C5 C4 -148.0(3) . . . . ?
C17 C12 C13 C14 -2.2(5) . . . . ?
C17 C16 C15 C14 0.7(6) . . . . ?
C61 C60 C65 C64 1.2(5) . . . . ?
C61 C62 C63 C64 0.7(7) . . . . ?
C66 O1 C57 C58 0.9(5) . . . . ?
C66 O1 C57 C56 -179.9(3) . . . . ?
C62 C63 C64 C65 0.6(7) . . . . ?
C46 C41 C42 C43 -0.7(6) . . . . ?
C46 C45 C44 C43 1.8(9) . . . . ?
C52 C47 C40 N6 -22.2(5) . . . . ?
C52 C47 C40 C41 158.7(4) . . . . ?
C52 C47 C48 C49 2.3(6) . . . . ?
C52 C51 C50 C49 0.2(8) . . . . ?
C42 C41 C46 C45 1.7(6) . . . . ?
C42 C43 C44 C45 -0.9(9) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.425 0.000 0.000 733.9 145.6 ?
2 0.000 0.000 0.500 14.0 0.0 ?

_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_4a'
_database_code_depnum_ccdc_archive 'CCDC 2192998'
loop_
_audit_author_name
_audit_author_address
'Dianjun Guo'
;Anhui Normal University
China
;
_audit_update_record             
;
2022-08-13 deposited with the CCDC.	2023-07-19 downloaded from the CCDC.
;
_audit_creation_date             2022-08-12
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C56 H49 Lu N4 O, 0.5(C7 H8)'
_chemical_formula_sum            'C59.50 H53 Lu N4 O'
_chemical_formula_weight         1015.03
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Lu Lu -0.4720 5.8584 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   13.8291(7)
_cell_length_b                   14.0855(7)
_cell_length_c                   14.6541(7)
_cell_angle_alpha                90.7390(10)
_cell_angle_beta                 107.4760(10)
_cell_angle_gamma                117.4340(10)
_cell_volume                     2377.6(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9977
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      26.541
_cell_measurement_theta_min      2.410
_shelx_estimated_absorpt_T_max   0.676
_shelx_estimated_absorpt_T_min   0.652
_exptl_absorpt_coefficient_mu    2.122
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5060
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1010 before and 0.0456 after correction.
The Ratio of minimum to maximum transmission is 0.6786.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light black'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1034
_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  0.0341
_diffrn_reflns_av_unetI/netI     0.0483
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.933
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            28725
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.933
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.580
_diffrn_reflns_theta_min         1.481
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.933
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9291
_reflns_number_total             11329
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.130
_refine_diff_density_min         -0.586
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     612
_refine_ls_number_reflns         11329
_refine_ls_number_restraints     87
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0350
_refine_ls_restrained_S_all      1.021
_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)+(0.0410P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0768
_refine_ls_wR_factor_ref         0.0811
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C62 \\sim C61 \\sim C57 \\sim C63 \\sim C60 \\sim C58 \\sim C59: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
3. Rigid body (RIGU) restrains
 C62, C61, C57, C63, C60, C58, C59
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
4. Others
 Fixed Sof: C62(0.5) C61(0.5) H61(0.5) C60(0.5) H60(0.5) C59(0.5) H59(0.5)
 C58(0.5) H58(0.5) C57(0.5) H57(0.5) C63(0.5) H63A(0.5) H63B(0.5) H63C(0.5)
5.a Ternary CH refined with riding coordinates:
 C19(H19), C20(H20)
5.b Secondary CH2 refined with riding coordinates:
 C53(H53A,H53B), C56(H56A,H56B), C55(H55A,H55B), C54(H54A,H54B)
5.c Aromatic/amide H refined with riding coordinates:
 C37(H37), C13(H13), C17(H17), C14(H14), C35(H35), C7(H7), C3(H3), C31(H31),
 C38(H38), C32(H32), C11(H11), C15(H15), C39(H39), C52(H52), C29(H29), C48(H48),
  C8(H8), C25(H25), C33(H33), C16(H16), C2(H2), C1(H1), C34(H34), C26(H26),
 C28(H28), C49(H49), C27(H27), C42(H42), C9(H9), C10(H10), C50(H50), C46(H46),
 C51(H51), C61(H61), C60(H60), C59(H59), C58(H58), C57(H57), C43(H43), C44(H44),
  C45(H45)
5.d Fitted hexagon refined as free rotating group:
 C62(C61,C60,C59,C58,C57)
5.e Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C63(H63A,H63B,H63C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Lu1 Lu 0.61935(2) 0.23577(2) 0.26902(2) 0.03984(5) Uani 1 1 d . . . . .
O1 O 0.5011(2) 0.05595(19) 0.27454(18) 0.0546(6) Uani 1 1 d . . . . .
N3 N 0.6573(2) 0.4211(2) 0.21185(16) 0.0357(5) Uani 1 1 d . . . . .
N2 N 0.5396(2) 0.1899(2) 0.10437(19) 0.0456(6) Uani 1 1 d . . . . .
N1 N 0.5055(2) 0.2833(2) 0.31898(18) 0.0435(6) Uani 1 1 d . . . . .
C23 C 0.6514(3) 0.4801(2) 0.3757(2) 0.0381(7) Uani 1 1 d . . . . .
N4 N 0.7431(3) 0.2021(2) 0.3678(2) 0.0581(8) Uani 1 1 d . . . . .
C36 C 0.5262(3) 0.3870(3) 0.3483(2) 0.0402(7) Uani 1 1 d . . . . .
C18 C 0.7260(2) 0.3926(2) 0.1768(2) 0.0368(6) Uani 1 1 d . . . . .
C21 C 0.7074(3) 0.4500(2) 0.3136(2) 0.0367(6) Uani 1 1 d . . . . .
C4 C 0.5707(3) 0.2554(3) 0.0374(2) 0.0419(7) Uani 1 1 d . . . . .
C5 C 0.6935(2) 0.3513(3) 0.0684(2) 0.0386(7) Uani 1 1 d . . . . .
C30 C 0.7196(3) 0.4893(3) 0.4843(2) 0.0411(7) Uani 1 1 d . . . . .
C19 C 0.8156(3) 0.4006(3) 0.2552(2) 0.0401(7) Uani 1 1 d . . . . .
H19 H 0.882804 0.395269 0.252312 0.048 Uiso 1 1 calc R U . . .
C40 C 0.8151(3) 0.1775(3) 0.4225(3) 0.0527(9) Uani 1 1 d . . . . .
C12 C 0.7804(3) 0.3152(3) 0.0578(2) 0.0411(7) Uani 1 1 d . . . . .
C22 C 0.5529(3) 0.4248(3) 0.1520(2) 0.0447(7) Uani 1 1 d . . . . .
H22A H 0.506275 0.362444 0.100747 0.067 Uiso 1 1 calc R U . . .
H22B H 0.575533 0.489820 0.124388 0.067 Uiso 1 1 calc R U . . .
H22C H 0.508940 0.424584 0.191779 0.067 Uiso 1 1 calc R U . . .
C6 C 0.7041(3) 0.4425(3) 0.0093(2) 0.0441(7) Uani 1 1 d . . . . .
C37 C 0.4266(3) 0.3838(3) 0.3516(2) 0.0502(8) Uani 1 1 d . . . . .
H37 H 0.418440 0.442603 0.369541 0.060 Uiso 1 1 calc R U . . .
C20 C 0.8039(3) 0.4368(2) 0.3410(2) 0.0404(7) Uani 1 1 d . . . . .
H20 H 0.861965 0.460423 0.406504 0.048 Uiso 1 1 calc R U . . .
C13 C 0.8932(3) 0.3928(3) 0.0683(2) 0.0486(8) Uani 1 1 d . . . . .
H13 H 0.916633 0.466165 0.083922 0.058 Uiso 1 1 calc R U . . .
C24 C 0.6614(3) 0.5924(3) 0.3625(2) 0.0457(8) Uani 1 1 d . . . . .
C17 C 0.7483(3) 0.2077(3) 0.0355(3) 0.0534(9) Uani 1 1 d . . . . .
H17 H 0.673414 0.154517 0.028770 0.064 Uiso 1 1 calc R U . . .
C14 C 0.9709(3) 0.3626(3) 0.0559(3) 0.0567(9) Uani 1 1 d . . . . .
H14 H 1.046111 0.415451 0.063135 0.068 Uiso 1 1 calc R U . . .
C47 C 0.8838(3) 0.1387(3) 0.3854(3) 0.0529(9) Uani 1 1 d . . . . .
C35 C 0.6762(3) 0.4085(3) 0.5363(2) 0.0557(9) Uani 1 1 d . . . . .
H35 H 0.606191 0.345423 0.505475 0.067 Uiso 1 1 calc R U . . .
C7 C 0.6758(3) 0.4197(4) -0.0913(3) 0.0596(10) Uani 1 1 d . . . . .
H7 H 0.650870 0.349999 -0.121590 0.072 Uiso 1 1 calc R U . . .
C41 C 0.8394(3) 0.1870(3) 0.5303(3) 0.0590(9) Uani 1 1 d . . . . .
C3 C 0.4790(3) 0.2177(3) -0.0498(2) 0.0603(10) Uani 1 1 d . . . . .
H3 H 0.478135 0.247651 -0.106074 0.072 Uiso 1 1 calc R U . . .
C31 C 0.8255(3) 0.5807(3) 0.5328(3) 0.0586(9) Uani 1 1 d . . . . .
H31 H 0.857620 0.635895 0.499296 0.070 Uiso 1 1 calc R U . . .
C38 C 0.3399(3) 0.2749(3) 0.3228(3) 0.0591(9) Uani 1 1 d . . . . .
H38 H 0.262747 0.247590 0.317691 0.071 Uiso 1 1 calc R U . . .
C32 C 0.8835(4) 0.5909(3) 0.6295(3) 0.0699(11) Uani 1 1 d . . . . .
H32 H 0.953992 0.653192 0.660953 0.084 Uiso 1 1 calc R U . . .
C11 C 0.7456(3) 0.5477(3) 0.0501(3) 0.0620(10) Uani 1 1 d . . . . .
H11 H 0.768917 0.565828 0.117252 0.074 Uiso 1 1 calc R U . . .
C15 C 0.9373(3) 0.2540(4) 0.0327(3) 0.0646(10) Uani 1 1 d . . . . .
H15 H 0.989403 0.233438 0.024048 0.078 Uiso 1 1 calc R U . . .
C39 C 0.3890(3) 0.2162(3) 0.3034(3) 0.0534(9) Uani 1 1 d . . . . .
H39 H 0.349652 0.141302 0.282686 0.064 Uiso 1 1 calc R U . . .
C52 C 0.8588(4) 0.1161(3) 0.2854(3) 0.0680(11) Uani 1 1 d . . . . .
H52 H 0.797209 0.121330 0.242434 0.082 Uiso 1 1 calc R U . . .
C29 C 0.6170(3) 0.6365(3) 0.4138(3) 0.0591(9) Uani 1 1 d . . . . .
H29 H 0.577310 0.595461 0.452804 0.071 Uiso 1 1 calc R U . . .
C48 C 0.9771(3) 0.1303(3) 0.4473(3) 0.0664(11) Uani 1 1 d . . . . .
H48 H 0.995636 0.144840 0.514274 0.080 Uiso 1 1 calc R U . . .
C8 C 0.6849(4) 0.5016(5) -0.1462(3) 0.0791(14) Uani 1 1 d . . . . .
H8 H 0.664154 0.485425 -0.213245 0.095 Uiso 1 1 calc R U . . .
C25 C 0.7232(4) 0.6586(3) 0.3088(3) 0.0642(10) Uani 1 1 d . . . . .
H25 H 0.756756 0.633251 0.275494 0.077 Uiso 1 1 calc R U . . .
C33 C 0.8389(4) 0.5104(4) 0.6803(3) 0.0716(12) Uani 1 1 d . . . . .
H33 H 0.878693 0.517319 0.745836 0.086 Uiso 1 1 calc R U . . .
C16 C 0.8268(4) 0.1771(3) 0.0227(3) 0.0671(11) Uani 1 1 d . . . . .
H16 H 0.803735 0.103820 0.007294 0.081 Uiso 1 1 calc R U . . .
C2 C 0.3878(3) 0.1255(4) -0.0367(3) 0.0733(12) Uani 1 1 d . . . . .
H2 H 0.314632 0.082134 -0.083052 0.088 Uiso 1 1 calc R U . . .
C1 C 0.4253(3) 0.1111(3) 0.0554(3) 0.0609(10) Uani 1 1 d . . . . .
H1 H 0.380434 0.055571 0.082668 0.073 Uiso 1 1 calc R U . . .
C34 C 0.7356(4) 0.4202(4) 0.6334(3) 0.0729(12) Uani 1 1 d . . . . .
H34 H 0.704334 0.365379 0.667498 0.088 Uiso 1 1 calc R U . . .
C53 C 0.4880(4) 0.0286(4) 0.3679(3) 0.0723(12) Uani 1 1 d . . . . .
H53A H 0.423424 0.034395 0.375215 0.087 Uiso 1 1 calc R U . . .
H53B H 0.558024 0.077438 0.421334 0.087 Uiso 1 1 calc R U . . .
C26 C 0.7364(5) 0.7612(4) 0.3032(3) 0.0824(14) Uani 1 1 d . . . . .
H26 H 0.778123 0.803656 0.266140 0.099 Uiso 1 1 calc R U . . .
C28 C 0.6302(4) 0.7388(4) 0.4083(3) 0.0757(12) Uani 1 1 d . . . . .
H28 H 0.599438 0.766162 0.443040 0.091 Uiso 1 1 calc R U . . .
C49 C 1.0425(4) 0.1007(4) 0.4107(4) 0.0879(14) Uani 1 1 d . . . . .
H49 H 1.105046 0.096206 0.452995 0.105 Uiso 1 1 calc R U . . .
C27 C 0.6892(4) 0.8009(4) 0.3514(3) 0.0821(14) Uani 1 1 d . . . . .
H27 H 0.696589 0.869443 0.346032 0.098 Uiso 1 1 calc R U . . .
C42 C 0.8109(4) 0.0949(4) 0.5728(4) 0.0860(14) Uani 1 1 d . . . . .
H42 H 0.777884 0.027003 0.534811 0.103 Uiso 1 1 calc R U . . .
C9 C 0.7236(4) 0.6052(5) -0.1032(4) 0.0851(15) Uani 1 1 d . . . . .
H9 H 0.729048 0.659132 -0.140525 0.102 Uiso 1 1 calc R U . . .
C56 C 0.5086(4) -0.0322(3) 0.2277(3) 0.0770(13) Uani 1 1 d . . . . .
H56A H 0.588596 -0.016604 0.245985 0.092 Uiso 1 1 calc R U . . .
H56B H 0.476150 -0.042186 0.157482 0.092 Uiso 1 1 calc R U . . .
C55 C 0.4401(5) -0.1296(4) 0.2637(4) 0.0858(14) Uani 1 1 d . . . . .
H55A H 0.464572 -0.183547 0.260260 0.103 Uiso 1 1 calc R U . . .
H55B H 0.357918 -0.161773 0.226618 0.103 Uiso 1 1 calc R U . . .
C54 C 0.4661(5) -0.0860(4) 0.3670(4) 0.0947(16) Uani 1 1 d . . . . .
H54A H 0.400764 -0.128599 0.387853 0.114 Uiso 1 1 calc R U . . .
H54B H 0.533911 -0.087664 0.409794 0.114 Uiso 1 1 calc R U . . .
C10 C 0.7541(4) 0.6281(4) -0.0053(4) 0.0860(14) Uani 1 1 d . . . . .
H10 H 0.780982 0.698404 0.024819 0.103 Uiso 1 1 calc R U . . .
C50 C 1.0156(5) 0.0781(5) 0.3130(5) 0.0992(17) Uani 1 1 d . . . . .
H50 H 1.058990 0.056959 0.288730 0.119 Uiso 1 1 calc R U . . .
C46 C 0.8905(5) 0.2860(4) 0.5881(4) 0.1032(18) Uani 1 1 d . . . . .
H46 H 0.909350 0.347752 0.559688 0.124 Uiso 1 1 calc R U . . .
C51 C 0.9242(4) 0.0863(4) 0.2494(4) 0.0879(14) Uani 1 1 d . . . . .
H51 H 0.906778 0.071679 0.182685 0.105 Uiso 1 1 calc R U . . .
C62 C 0.046(3) 0.068(3) -0.075(2) 0.107(5) Uani 0.5 1 d G U P A -1
C61 C -0.071(3) -0.003(3) -0.096(2) 0.103(5) Uani 0.5 1 d G U P A -1
H61 H -0.124867 -0.010056 -0.155933 0.124 Uiso 0.5 1 calc R U P A -1
C60 C -0.109(2) -0.065(3) -0.029(2) 0.086(4) Uani 0.5 1 d G U P A -1
H60 H -0.187455 -0.113302 -0.042701 0.103 Uiso 0.5 1 calc R U P A -1
C59 C -0.029(2) -0.055(3) 0.061(2) 0.085(3) Uani 0.5 1 d G U P A -1
H59 H -0.054003 -0.096868 0.105926 0.102 Uiso 0.5 1 calc R U P A -1
C58 C 0.089(2) 0.016(3) 0.082(2) 0.100(5) Uani 0.5 1 d G U P A -1
H58 H 0.142039 0.022811 0.141322 0.120 Uiso 0.5 1 calc R U P A -1
C57 C 0.126(3) 0.078(3) 0.014(2) 0.106(6) Uani 0.5 1 d G U P A -1
H57 H 0.204629 0.126058 0.028091 0.127 Uiso 0.5 1 calc R U P A -1
C43 C 0.8320(5) 0.1046(6) 0.6734(5) 0.114(2) Uani 1 1 d . . . . .
H43 H 0.810220 0.042951 0.702084 0.137 Uiso 1 1 calc R U . . .
C44 C 0.8859(7) 0.2074(8) 0.7295(5) 0.132(3) Uani 1 1 d . . . . .
H44 H 0.901966 0.214485 0.796369 0.158 Uiso 1 1 calc R U . . .
C45 C 0.9154(7) 0.2975(6) 0.6879(4) 0.137(3) Uani 1 1 d . . . . .
H45 H 0.951724 0.366053 0.725756 0.164 Uiso 1 1 calc R U . . .
C63 C 0.0929(15) 0.1432(14) -0.1428(12) 0.185(7) Uani 0.5 1 d . U P A -1
H63A H 0.039054 0.113576 -0.208132 0.278 Uiso 0.5 1 calc R U P A -1
H63B H 0.166222 0.150005 -0.139703 0.278 Uiso 0.5 1 calc R U P A -1
H63C H 0.103193 0.213521 -0.123243 0.278 Uiso 0.5 1 calc R U P A -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Lu1 O1 2.316(2) . ?
Lu1 N3 2.617(2) . ?
Lu1 N2 2.272(3) . ?
Lu1 N1 2.262(3) . ?
Lu1 N4 2.127(3) . ?
Lu1 C18 2.675(3) . ?
Lu1 C21 2.665(3) . ?
Lu1 C19 2.707(3) . ?
Lu1 C20 2.700(3) . ?
O1 C53 1.467(4) . ?
O1 C56 1.471(4) . ?
N3 C18 1.402(4) . ?
N3 C21 1.404(4) . ?
N3 C22 1.471(4) . ?
N2 C4 1.382(4) . ?
N2 C1 1.388(4) . ?
N1 C36 1.386(4) . ?
N1 C39 1.383(4) . ?
C23 C36 1.535(4) . ?
C23 C21 1.525(4) . ?
C23 C30 1.555(4) . ?
C23 C24 1.542(4) . ?
N4 C40 1.265(4) . ?
C36 C37 1.374(4) . ?
C18 C5 1.540(4) . ?
C18 C19 1.372(4) . ?
C21 C20 1.372(4) . ?
C4 C5 1.525(4) . ?
C4 C3 1.383(4) . ?
C5 C12 1.549(4) . ?
C5 C6 1.533(4) . ?
C30 C35 1.381(5) . ?
C30 C31 1.386(5) . ?
C19 H19 0.9800 . ?
C19 C20 1.431(4) . ?
C40 C47 1.508(5) . ?
C40 C41 1.504(5) . ?
C12 C13 1.389(4) . ?
C12 C17 1.371(5) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C6 C7 1.399(5) . ?
C6 C11 1.367(5) . ?
C37 H37 0.9300 . ?
C37 C38 1.398(5) . ?
C20 H20 0.9800 . ?
C13 H13 0.9300 . ?
C13 C14 1.382(5) . ?
C24 C29 1.395(5) . ?
C24 C25 1.381(5) . ?
C17 H17 0.9300 . ?
C17 C16 1.397(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.381(5) . ?
C47 C52 1.396(5) . ?
C47 C48 1.394(5) . ?
C35 H35 0.9300 . ?
C35 C34 1.375(5) . ?
C7 H7 0.9300 . ?
C7 C8 1.395(6) . ?
C41 C42 1.386(6) . ?
C41 C46 1.365(6) . ?
C3 H3 0.9300 . ?
C3 C2 1.399(5) . ?
C31 H31 0.9300 . ?
C31 C32 1.370(5) . ?
C38 H38 0.9300 . ?
C38 C39 1.361(5) . ?
C32 H32 0.9300 . ?
C32 C33 1.369(6) . ?
C11 H11 0.9300 . ?
C11 C10 1.383(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.366(5) . ?
C39 H39 0.9300 . ?
C52 H52 0.9300 . ?
C52 C51 1.380(6) . ?
C29 H29 0.9300 . ?
C29 C28 1.374(5) . ?
C48 H48 0.9300 . ?
C48 C49 1.384(6) . ?
C8 H8 0.9300 . ?
C8 C9 1.365(7) . ?
C25 H25 0.9300 . ?
C25 C26 1.377(5) . ?
C33 H33 0.9300 . ?
C33 C34 1.357(6) . ?
C16 H16 0.9300 . ?
C2 H2 0.9300 . ?
C2 C1 1.348(5) . ?
C1 H1 0.9300 . ?
C34 H34 0.9300 . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C53 C54 1.498(6) . ?
C26 H26 0.9300 . ?
C26 C27 1.357(6) . ?
C28 H28 0.9300 . ?
C28 C27 1.377(6) . ?
C49 H49 0.9300 . ?
C49 C50 1.360(7) . ?
C27 H27 0.9300 . ?
C42 H42 0.9300 . ?
C42 C43 1.407(7) . ?
C9 H9 0.9300 . ?
C9 C10 1.357(7) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C56 C55 1.475(6) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C55 C54 1.498(6) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C10 H10 0.9300 . ?
C50 H50 0.9300 . ?
C50 C51 1.381(7) . ?
C46 H46 0.9300 . ?
C46 C45 1.386(7) . ?
C51 H51 0.9300 . ?
C62 C61 1.3900 . ?
C62 C57 1.3900 . ?
C62 C63 1.52(3) . ?
C61 H61 0.9300 . ?
C61 C60 1.3900 . ?
C60 H60 0.9300 . ?
C60 C59 1.3900 . ?
C59 H59 0.9300 . ?
C59 C58 1.3900 . ?
C58 H58 0.9300 . ?
C58 C57 1.3900 . ?
C57 H57 0.9300 . ?
C43 H43 0.9300 . ?
C43 C44 1.392(9) . ?
C44 H44 0.9300 . ?
C44 C45 1.357(10) . ?
C45 H45 0.9300 . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Lu1 N3 153.24(8) . . ?
O1 Lu1 C18 152.16(9) . . ?
O1 Lu1 C21 154.66(9) . . ?
O1 Lu1 C19 153.11(9) . . ?
O1 Lu1 C20 154.86(9) . . ?
N3 Lu1 C18 30.71(8) . . ?
N3 Lu1 C21 30.82(8) . . ?
N3 Lu1 C19 49.79(8) . . ?
N3 Lu1 C20 49.76(8) . . ?
N2 Lu1 O1 87.44(9) . . ?
N2 Lu1 N3 76.24(8) . . ?
N2 Lu1 C18 66.26(9) . . ?
N2 Lu1 C21 107.06(9) . . ?
N2 Lu1 C19 90.45(9) . . ?
N2 Lu1 C20 116.07(9) . . ?
N1 Lu1 O1 89.72(9) . . ?
N1 Lu1 N3 75.19(8) . . ?
N1 Lu1 N2 106.56(9) . . ?
N1 Lu1 C18 105.88(9) . . ?
N1 Lu1 C21 66.52(9) . . ?
N1 Lu1 C19 116.48(9) . . ?
N1 Lu1 C20 91.68(9) . . ?
N4 Lu1 O1 79.76(10) . . ?
N4 Lu1 N3 126.95(10) . . ?
N4 Lu1 N2 129.70(11) . . ?
N4 Lu1 N1 121.64(11) . . ?
N4 Lu1 C18 109.46(10) . . ?
N4 Lu1 C21 104.62(10) . . ?
N4 Lu1 C19 81.08(10) . . ?
N4 Lu1 C20 78.17(10) . . ?
C18 Lu1 C19 29.53(9) . . ?
C18 Lu1 C20 49.80(9) . . ?
C21 Lu1 C18 50.53(9) . . ?
C21 Lu1 C19 50.03(9) . . ?
C21 Lu1 C20 29.62(9) . . ?
C20 Lu1 C19 30.69(9) . . ?
C53 O1 Lu1 118.2(2) . . ?
C53 O1 C56 106.9(3) . . ?
C56 O1 Lu1 120.8(2) . . ?
C18 N3 Lu1 76.91(16) . . ?
C18 N3 C21 108.6(2) . . ?
C18 N3 C22 125.8(2) . . ?
C21 N3 Lu1 76.45(16) . . ?
C21 N3 C22 125.6(2) . . ?
C22 N3 Lu1 115.25(19) . . ?
C4 N2 Lu1 127.3(2) . . ?
C4 N2 C1 104.7(3) . . ?
C1 N2 Lu1 123.3(2) . . ?
C36 N1 Lu1 128.08(19) . . ?
C39 N1 Lu1 125.3(2) . . ?
C39 N1 C36 105.0(3) . . ?
C36 C23 C30 109.6(2) . . ?
C36 C23 C24 114.2(3) . . ?
C21 C23 C36 107.0(2) . . ?
C21 C23 C30 108.1(2) . . ?
C21 C23 C24 110.5(3) . . ?
C24 C23 C30 107.2(2) . . ?
C40 N4 Lu1 176.5(3) . . ?
N1 C36 C23 117.3(2) . . ?
C37 C36 N1 110.5(3) . . ?
C37 C36 C23 132.1(3) . . ?
N3 C18 Lu1 72.39(16) . . ?
N3 C18 C5 122.7(2) . . ?
C5 C18 Lu1 112.97(19) . . ?
C19 C18 Lu1 76.55(18) . . ?
C19 C18 N3 107.9(2) . . ?
C19 C18 C5 129.2(3) . . ?
N3 C21 Lu1 72.73(16) . . ?
N3 C21 C23 122.4(3) . . ?
C23 C21 Lu1 112.41(19) . . ?
C20 C21 Lu1 76.64(18) . . ?
C20 C21 N3 107.5(2) . . ?
C20 C21 C23 130.0(3) . . ?
N2 C4 C5 118.2(3) . . ?
N2 C4 C3 110.3(3) . . ?
C3 C4 C5 131.4(3) . . ?
C18 C5 C12 108.6(2) . . ?
C4 C5 C18 105.6(2) . . ?
C4 C5 C12 111.2(3) . . ?
C4 C5 C6 113.3(2) . . ?
C6 C5 C18 110.8(3) . . ?
C6 C5 C12 107.2(2) . . ?
C35 C30 C23 121.6(3) . . ?
C35 C30 C31 117.6(3) . . ?
C31 C30 C23 120.8(3) . . ?
Lu1 C19 H19 125.7 . . ?
C18 C19 Lu1 73.92(18) . . ?
C18 C19 H19 125.7 . . ?
C18 C19 C20 107.7(3) . . ?
C20 C19 Lu1 74.39(17) . . ?
C20 C19 H19 125.7 . . ?
N4 C40 C47 123.0(3) . . ?
N4 C40 C41 121.7(3) . . ?
C41 C40 C47 115.4(3) . . ?
C13 C12 C5 120.0(3) . . ?
C17 C12 C5 121.6(3) . . ?
C17 C12 C13 118.4(3) . . ?
N3 C22 H22A 109.5 . . ?
N3 C22 H22B 109.5 . . ?
N3 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C7 C6 C5 119.1(3) . . ?
C11 C6 C5 123.6(3) . . ?
C11 C6 C7 117.2(3) . . ?
C36 C37 H37 126.8 . . ?
C36 C37 C38 106.5(3) . . ?
C38 C37 H37 126.8 . . ?
Lu1 C20 H20 125.4 . . ?
C21 C20 Lu1 73.74(17) . . ?
C21 C20 C19 108.3(3) . . ?
C21 C20 H20 125.4 . . ?
C19 C20 Lu1 74.93(17) . . ?
C19 C20 H20 125.4 . . ?
C12 C13 H13 119.5 . . ?
C14 C13 C12 120.9(3) . . ?
C14 C13 H13 119.5 . . ?
C29 C24 C23 120.1(3) . . ?
C25 C24 C23 123.1(3) . . ?
C25 C24 C29 116.5(3) . . ?
C12 C17 H17 119.7 . . ?
C12 C17 C16 120.7(3) . . ?
C16 C17 H17 119.7 . . ?
C13 C14 H14 119.9 . . ?
C15 C14 C13 120.2(3) . . ?
C15 C14 H14 119.9 . . ?
C52 C47 C40 119.7(3) . . ?
C48 C47 C40 122.5(4) . . ?
C48 C47 C52 117.7(4) . . ?
C30 C35 H35 119.7 . . ?
C34 C35 C30 120.7(4) . . ?
C34 C35 H35 119.7 . . ?
C6 C7 H7 120.0 . . ?
C8 C7 C6 119.9(4) . . ?
C8 C7 H7 120.0 . . ?
C42 C41 C40 120.3(4) . . ?
C46 C41 C40 120.9(4) . . ?
C46 C41 C42 118.8(4) . . ?
C4 C3 H3 126.8 . . ?
C4 C3 C2 106.3(3) . . ?
C2 C3 H3 126.8 . . ?
C30 C31 H31 119.6 . . ?
C32 C31 C30 120.9(4) . . ?
C32 C31 H31 119.6 . . ?
C37 C38 H38 126.3 . . ?
C39 C38 C37 107.5(3) . . ?
C39 C38 H38 126.3 . . ?
C31 C32 H32 119.6 . . ?
C33 C32 C31 120.8(4) . . ?
C33 C32 H32 119.6 . . ?
C6 C11 H11 118.9 . . ?
C6 C11 C10 122.2(4) . . ?
C10 C11 H11 118.9 . . ?
C14 C15 H15 120.3 . . ?
C16 C15 C14 119.3(3) . . ?
C16 C15 H15 120.3 . . ?
N1 C39 H39 124.7 . . ?
C38 C39 N1 110.6(3) . . ?
C38 C39 H39 124.7 . . ?
C47 C52 H52 119.5 . . ?
C51 C52 C47 121.0(4) . . ?
C51 C52 H52 119.5 . . ?
C24 C29 H29 119.1 . . ?
C28 C29 C24 121.7(4) . . ?
C28 C29 H29 119.1 . . ?
C47 C48 H48 119.5 . . ?
C49 C48 C47 121.0(4) . . ?
C49 C48 H48 119.5 . . ?
C7 C8 H8 119.4 . . ?
C9 C8 C7 121.2(4) . . ?
C9 C8 H8 119.4 . . ?
C24 C25 H25 119.1 . . ?
C26 C25 C24 121.7(4) . . ?
C26 C25 H25 119.1 . . ?
C32 C33 H33 120.6 . . ?
C34 C33 C32 118.8(4) . . ?
C34 C33 H33 120.6 . . ?
C17 C16 H16 119.8 . . ?
C15 C16 C17 120.5(4) . . ?
C15 C16 H16 119.8 . . ?
C3 C2 H2 126.3 . . ?
C1 C2 C3 107.5(3) . . ?
C1 C2 H2 126.3 . . ?
N2 C1 H1 124.4 . . ?
C2 C1 N2 111.2(3) . . ?
C2 C1 H1 124.4 . . ?
C35 C34 H34 119.4 . . ?
C33 C34 C35 121.2(4) . . ?
C33 C34 H34 119.4 . . ?
O1 C53 H53A 110.4 . . ?
O1 C53 H53B 110.4 . . ?
O1 C53 C54 106.5(3) . . ?
H53A C53 H53B 108.6 . . ?
C54 C53 H53A 110.4 . . ?
C54 C53 H53B 110.4 . . ?
C25 C26 H26 119.7 . . ?
C27 C26 C25 120.6(4) . . ?
C27 C26 H26 119.7 . . ?
C29 C28 H28 120.0 . . ?
C29 C28 C27 120.0(4) . . ?
C27 C28 H28 120.0 . . ?
C48 C49 H49 119.9 . . ?
C50 C49 C48 120.1(4) . . ?
C50 C49 H49 119.9 . . ?
C26 C27 C28 119.4(4) . . ?
C26 C27 H27 120.3 . . ?
C28 C27 H27 120.3 . . ?
C41 C42 H42 120.1 . . ?
C41 C42 C43 119.8(5) . . ?
C43 C42 H42 120.1 . . ?
C8 C9 H9 120.5 . . ?
C10 C9 C8 119.0(4) . . ?
C10 C9 H9 120.5 . . ?
O1 C56 H56A 110.8 . . ?
O1 C56 H56B 110.8 . . ?
O1 C56 C55 104.7(3) . . ?
H56A C56 H56B 108.9 . . ?
C55 C56 H56A 110.8 . . ?
C55 C56 H56B 110.8 . . ?
C56 C55 H55A 111.1 . . ?
C56 C55 H55B 111.1 . . ?
C56 C55 C54 103.3(4) . . ?
H55A C55 H55B 109.1 . . ?
C54 C55 H55A 111.1 . . ?
C54 C55 H55B 111.1 . . ?
C53 C54 C55 105.4(4) . . ?
C53 C54 H54A 110.7 . . ?
C53 C54 H54B 110.7 . . ?
C55 C54 H54A 110.7 . . ?
C55 C54 H54B 110.7 . . ?
H54A C54 H54B 108.8 . . ?
C11 C10 H10 119.7 . . ?
C9 C10 C11 120.5(5) . . ?
C9 C10 H10 119.7 . . ?
C49 C50 H50 119.8 . . ?
C49 C50 C51 120.5(5) . . ?
C51 C50 H50 119.8 . . ?
C41 C46 H46 118.9 . . ?
C41 C46 C45 122.2(5) . . ?
C45 C46 H46 118.9 . . ?
C52 C51 C50 119.7(5) . . ?
C52 C51 H51 120.1 . . ?
C50 C51 H51 120.1 . . ?
C61 C62 C57 120.0 . . ?
C61 C62 C63 123.1(15) . . ?
C57 C62 C63 116.8(15) . . ?
C62 C61 H61 120.0 . . ?
C60 C61 C62 120.0 . . ?
C60 C61 H61 120.0 . . ?
C61 C60 H60 120.0 . . ?
C61 C60 C59 120.0 . . ?
C59 C60 H60 120.0 . . ?
C60 C59 H59 120.0 . . ?
C60 C59 C58 120.0 . . ?
C58 C59 H59 120.0 . . ?
C59 C58 H58 120.0 . . ?
C57 C58 C59 120.0 . . ?
C57 C58 H58 120.0 . . ?
C62 C57 H57 120.0 . . ?
C58 C57 C62 120.0 . . ?
C58 C57 H57 120.0 . . ?
C42 C43 H43 120.4 . . ?
C44 C43 C42 119.2(6) . . ?
C44 C43 H43 120.4 . . ?
C43 C44 H44 119.6 . . ?
C45 C44 C43 120.8(6) . . ?
C45 C44 H44 119.6 . . ?
C46 C45 H45 120.4 . . ?
C44 C45 C46 119.1(6) . . ?
C44 C45 H45 120.4 . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Lu1 O1 C53 C54 -150.4(3) . . . . ?
Lu1 O1 C56 C55 168.5(3) . . . . ?
Lu1 N3 C18 C5 106.4(3) . . . . ?
Lu1 N3 C18 C19 -69.0(2) . . . . ?
Lu1 N3 C21 C23 -106.0(3) . . . . ?
Lu1 N3 C21 C20 69.4(2) . . . . ?
Lu1 N2 C4 C5 24.4(4) . . . . ?
Lu1 N2 C4 C3 -156.4(2) . . . . ?
Lu1 N2 C1 C2 158.0(3) . . . . ?
Lu1 N1 C36 C23 -17.1(4) . . . . ?
Lu1 N1 C36 C37 166.1(2) . . . . ?
Lu1 N1 C39 C38 -166.5(2) . . . . ?
Lu1 C18 C5 C4 29.1(3) . . . . ?
Lu1 C18 C5 C12 -90.3(2) . . . . ?
Lu1 C18 C5 C6 152.21(19) . . . . ?
Lu1 C18 C19 C20 -67.3(2) . . . . ?
Lu1 C21 C20 C19 67.6(2) . . . . ?
Lu1 C19 C20 C21 -66.8(2) . . . . ?
O1 C53 C54 C55 -12.7(5) . . . . ?
O1 C56 C55 C54 -36.8(5) . . . . ?
N3 C18 C5 C4 -54.1(4) . . . . ?
N3 C18 C5 C12 -173.5(3) . . . . ?
N3 C18 C5 C6 69.0(4) . . . . ?
N3 C18 C19 Lu1 66.2(2) . . . . ?
N3 C18 C19 C20 -1.1(4) . . . . ?
N3 C21 C20 Lu1 -66.8(2) . . . . ?
N3 C21 C20 C19 0.8(3) . . . . ?
N2 C4 C5 C18 -34.5(4) . . . . ?
N2 C4 C5 C12 83.2(3) . . . . ?
N2 C4 C5 C6 -155.9(3) . . . . ?
N2 C4 C3 C2 0.0(4) . . . . ?
N1 C36 C37 C38 -0.5(4) . . . . ?
C23 C36 C37 C38 -176.6(3) . . . . ?
C23 C21 C20 Lu1 108.2(3) . . . . ?
C23 C21 C20 C19 175.7(3) . . . . ?
C23 C30 C35 C34 -177.3(3) . . . . ?
C23 C30 C31 C32 177.4(3) . . . . ?
C23 C24 C29 C28 176.1(3) . . . . ?
C23 C24 C25 C26 -176.0(4) . . . . ?
N4 C40 C47 C52 -7.8(5) . . . . ?
N4 C40 C47 C48 168.3(4) . . . . ?
N4 C40 C41 C42 115.2(4) . . . . ?
N4 C40 C41 C46 -65.4(6) . . . . ?
C36 N1 C39 C38 -0.4(4) . . . . ?
C36 C23 C21 Lu1 -30.0(3) . . . . ?
C36 C23 C21 N3 53.2(4) . . . . ?
C36 C23 C21 C20 -121.1(3) . . . . ?
C36 C23 C30 C35 13.0(4) . . . . ?
C36 C23 C30 C31 -165.7(3) . . . . ?
C36 C23 C24 C29 60.1(4) . . . . ?
C36 C23 C24 C25 -126.6(3) . . . . ?
C36 C37 C38 C39 0.2(4) . . . . ?
C18 N3 C21 Lu1 -70.9(2) . . . . ?
C18 N3 C21 C23 -176.9(3) . . . . ?
C18 N3 C21 C20 -1.5(3) . . . . ?
C18 C5 C12 C13 -73.8(4) . . . . ?
C18 C5 C12 C17 108.0(3) . . . . ?
C18 C5 C6 C7 -178.7(3) . . . . ?
C18 C5 C6 C11 4.7(4) . . . . ?
C18 C19 C20 Lu1 67.0(2) . . . . ?
C18 C19 C20 C21 0.2(4) . . . . ?
C21 N3 C18 Lu1 70.61(19) . . . . ?
C21 N3 C18 C5 177.0(3) . . . . ?
C21 N3 C18 C19 1.7(3) . . . . ?
C21 C23 C36 N1 31.1(3) . . . . ?
C21 C23 C36 C37 -153.0(3) . . . . ?
C21 C23 C30 C35 -103.4(3) . . . . ?
C21 C23 C30 C31 78.0(4) . . . . ?
C21 C23 C24 C29 -179.2(3) . . . . ?
C21 C23 C24 C25 -5.9(4) . . . . ?
C4 N2 C1 C2 0.8(4) . . . . ?
C4 C5 C12 C13 170.3(3) . . . . ?
C4 C5 C12 C17 -7.8(4) . . . . ?
C4 C5 C6 C7 -60.2(4) . . . . ?
C4 C5 C6 C11 123.2(3) . . . . ?
C4 C3 C2 C1 0.5(5) . . . . ?
C5 C18 C19 Lu1 -108.8(3) . . . . ?
C5 C18 C19 C20 -176.1(3) . . . . ?
C5 C4 C3 C2 179.0(4) . . . . ?
C5 C12 C13 C14 -177.8(3) . . . . ?
C5 C12 C17 C16 177.6(3) . . . . ?
C5 C6 C7 C8 180.0(3) . . . . ?
C5 C6 C11 C10 180.0(4) . . . . ?
C30 C23 C36 N1 -85.9(3) . . . . ?
C30 C23 C36 C37 90.0(4) . . . . ?
C30 C23 C21 Lu1 88.0(2) . . . . ?
C30 C23 C21 N3 171.2(3) . . . . ?
C30 C23 C21 C20 -3.1(4) . . . . ?
C30 C23 C24 C29 -61.6(4) . . . . ?
C30 C23 C24 C25 111.8(4) . . . . ?
C30 C35 C34 C33 -1.1(7) . . . . ?
C30 C31 C32 C33 0.8(7) . . . . ?
C19 C18 C5 C4 120.3(3) . . . . ?
C19 C18 C5 C12 0.9(4) . . . . ?
C19 C18 C5 C6 -116.7(4) . . . . ?
C40 C47 C52 C51 176.5(4) . . . . ?
C40 C47 C48 C49 -176.1(4) . . . . ?
C40 C41 C42 C43 -178.9(4) . . . . ?
C40 C41 C46 C45 -179.1(5) . . . . ?
C12 C5 C6 C7 63.0(4) . . . . ?
C12 C5 C6 C11 -113.7(3) . . . . ?
C12 C13 C14 C15 0.0(5) . . . . ?
C12 C17 C16 C15 0.3(6) . . . . ?
C22 N3 C18 Lu1 -111.9(3) . . . . ?
C22 N3 C18 C5 -5.4(5) . . . . ?
C22 N3 C18 C19 179.2(3) . . . . ?
C22 N3 C21 Lu1 111.5(3) . . . . ?
C22 N3 C21 C23 5.5(5) . . . . ?
C22 N3 C21 C20 -179.0(3) . . . . ?
C6 C5 C12 C13 45.9(4) . . . . ?
C6 C5 C12 C17 -132.2(3) . . . . ?
C6 C7 C8 C9 1.5(6) . . . . ?
C6 C11 C10 C9 -1.6(7) . . . . ?
C37 C38 C39 N1 0.1(4) . . . . ?
C13 C12 C17 C16 -0.6(5) . . . . ?
C13 C14 C15 C16 -0.3(6) . . . . ?
C24 C23 C36 N1 153.8(3) . . . . ?
C24 C23 C36 C37 -30.3(5) . . . . ?
C24 C23 C21 Lu1 -154.90(19) . . . . ?
C24 C23 C21 N3 -71.7(3) . . . . ?
C24 C23 C21 C20 114.0(4) . . . . ?
C24 C23 C30 C35 137.5(3) . . . . ?
C24 C23 C30 C31 -41.2(4) . . . . ?
C24 C29 C28 C27 -0.3(7) . . . . ?
C24 C25 C26 C27 0.4(7) . . . . ?
C17 C12 C13 C14 0.5(5) . . . . ?
C14 C15 C16 C17 0.2(6) . . . . ?
C47 C40 C41 C42 -65.8(5) . . . . ?
C47 C40 C41 C46 113.6(5) . . . . ?
C47 C52 C51 C50 0.2(7) . . . . ?
C47 C48 C49 C50 -0.7(8) . . . . ?
C35 C30 C31 C32 -1.3(6) . . . . ?
C7 C6 C11 C10 3.3(6) . . . . ?
C7 C8 C9 C10 0.3(7) . . . . ?
C41 C40 C47 C52 173.2(3) . . . . ?
C41 C40 C47 C48 -10.7(5) . . . . ?
C41 C42 C43 C44 -2.7(8) . . . . ?
C41 C46 C45 C44 -1.3(11) . . . . ?
C3 C4 C5 C18 146.6(4) . . . . ?
C3 C4 C5 C12 -95.8(4) . . . . ?
C3 C4 C5 C6 25.1(5) . . . . ?
C3 C2 C1 N2 -0.9(5) . . . . ?
C31 C30 C35 C34 1.4(6) . . . . ?
C31 C32 C33 C34 -0.4(7) . . . . ?
C32 C33 C34 C35 0.5(7) . . . . ?
C11 C6 C7 C8 -3.2(5) . . . . ?
C39 N1 C36 C23 177.3(3) . . . . ?
C39 N1 C36 C37 0.6(3) . . . . ?
C52 C47 C48 C49 0.1(6) . . . . ?
C29 C24 C25 C26 -2.4(6) . . . . ?
C29 C28 C27 C26 -1.8(7) . . . . ?
C48 C47 C52 C51 0.2(6) . . . . ?
C48 C49 C50 C51 1.1(9) . . . . ?
C8 C9 C10 C11 -0.3(7) . . . . ?
C25 C24 C29 C28 2.4(6) . . . . ?
C25 C26 C27 C28 1.7(8) . . . . ?
C1 N2 C4 C5 -179.7(3) . . . . ?
C1 N2 C4 C3 -0.5(4) . . . . ?
C53 O1 C56 C55 29.5(5) . . . . ?
C49 C50 C51 C52 -0.9(9) . . . . ?
C42 C41 C46 C45 0.3(8) . . . . ?
C42 C43 C44 C45 1.7(10) . . . . ?
C56 O1 C53 C54 -10.2(5) . . . . ?
C56 C55 C54 C53 30.4(6) . . . . ?
C46 C41 C42 C43 1.7(7) . . . . ?
C62 C61 C60 C59 0.0 . . . . ?
C61 C62 C57 C58 0.0 . . . . ?
C61 C60 C59 C58 0.0 . . . . ?
C60 C59 C58 C57 0.0 . . . . ?
C59 C58 C57 C62 0.0 . . . . ?
C57 C62 C61 C60 0.0 . . . . ?
C43 C44 C45 C46 0.3(12) . . . . ?
C63 C62 C61 C60 -176(2) . . . . ?
C63 C62 C57 C58 176(2) . . . . ?

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

data_2j
_database_code_depnum_ccdc_archive 'CCDC 2192996'
loop_
_audit_author_name
_audit_author_address
'Dianjun Guo'
;Anhui Normal University
China
;
_audit_update_record             
;
2022-08-13 deposited with the CCDC.	2023-07-19 downloaded from the CCDC.
;
_audit_creation_date             2022-07-25
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C63 H49 N6 Y, C7 H8'
_chemical_formula_sum            'C70 H57 N6 Y'
_chemical_formula_weight         1071.12
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   11.494(9)
_cell_length_b                   15.028(11)
_cell_length_c                   15.994(13)
_cell_angle_alpha                90.881(10)
_cell_angle_beta                 95.81(2)
_cell_angle_gamma                93.429(13)
_cell_volume                     2743(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4730
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      21.00
_cell_measurement_theta_min      2.17
_shelx_estimated_absorpt_T_max   0.808
_shelx_estimated_absorpt_T_min   0.792
_exptl_absorpt_coefficient_mu    1.113
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5402
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1040 before and 0.0541 after correction.
The Ratio of minimum to maximum transmission is 0.7245.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light black'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1116
_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  0.0902
_diffrn_reflns_av_unetI/netI     0.1403
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            32614
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.520
_diffrn_reflns_theta_min         1.280
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6351
_reflns_number_total             12469
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.435
_refine_diff_density_min         -0.361
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.970
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     684
_refine_ls_number_reflns         12469
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.1553
_refine_ls_R_factor_gt           0.0661
_refine_ls_restrained_S_all      0.978
_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)+(0.0544P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1147
_refine_ls_wR_factor_ref         0.1392
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C70 \\sim C64 \\sim C65 \\sim C66 \\sim C67 \\sim C68 \\sim C69: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
3.a Ternary CH refined with riding coordinates:
 C20(H20), C19(H19)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C39(H39), C2(H2), C13(H13), C11(H11), C1(H1), C35(H35), C58(H58),
 C37(H37), C38(H38), C17(H17), C8(H8), C7(H7), C48(H48), C9(H9), C29(H29),
 C25(H25), C14(H14), C26(H26), C55(H55), C61(H61), C10(H10), C28(H28), C15(H15),
  C63(H63), C31(H31), C46(H46), C57(H57), C27(H27), C62(H62), C60(H60),
 C42(H42), C34(H34), C49(H49), C43(H43), C16(H16), C59(H59), C52(H52), C44(H44),
  C64(H64), C65(H65), C66(H66), C67(H67), C68(H68), C56(H56), C32(H32),
 C45(H45), C50(H50), C51(H51)
3.c Fitted hexagon refined as free rotating group:
 C70(C64,C65,C66,C67,C68)
3.d Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C69(H69A,H69B,H69C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Y1 Y 0.71020(3) 0.26479(2) 0.27175(2) 0.03936(13) Uani 1 1 d . . . . .
N3 N 0.6827(2) 0.33463(18) 0.42726(17) 0.0354(7) Uani 1 1 d . . . . .
N2 N 0.6194(3) 0.39548(19) 0.25377(18) 0.0416(8) Uani 1 1 d . . . . .
N1 N 0.5714(3) 0.17567(18) 0.32681(18) 0.0422(8) Uani 1 1 d . . . . .
C21 C 0.7700(3) 0.3916(2) 0.3985(2) 0.0357(9) Uani 1 1 d . . . . .
C20 C 0.8690(3) 0.3447(2) 0.4008(2) 0.0397(9) Uani 1 1 d . . . . .
H20 H 0.947791 0.370169 0.393657 0.048 Uiso 1 1 calc R U . . .
N5 N 0.6783(3) 0.1983(2) 0.14104(19) 0.0475(8) Uani 1 1 d . . . . .
C19 C 0.8426(3) 0.2577(2) 0.4300(2) 0.0407(9) Uani 1 1 d . . . . .
H19 H 0.900159 0.213871 0.445892 0.049 Uiso 1 1 calc R U . . .
C12 C 0.7312(3) 0.0925(2) 0.4838(2) 0.0379(9) Uani 1 1 d . . . . .
N6 N 0.5725(3) 0.2048(2) 0.09069(19) 0.0505(9) Uani 1 1 d . . . . .
C5 C 0.6546(3) 0.1738(2) 0.4767(2) 0.0365(9) Uani 1 1 d . . . . .
C4 C 0.5515(3) 0.1560(2) 0.4085(2) 0.0377(9) Uani 1 1 d . . . . .
C36 C 0.6376(3) 0.4726(2) 0.3025(2) 0.0386(9) Uani 1 1 d . . . . .
C18 C 0.7290(3) 0.2525(2) 0.4478(2) 0.0366(9) Uani 1 1 d . . . . .
C23 C 0.7473(3) 0.4840(2) 0.3646(2) 0.0394(9) Uani 1 1 d . . . . .
C6 C 0.6148(3) 0.1912(2) 0.5639(2) 0.0373(9) Uani 1 1 d . . . . .
C30 C 0.8552(3) 0.5147(2) 0.3192(3) 0.0438(10) Uani 1 1 d . . . . .
N4 N 0.9016(3) 0.2404(2) 0.2276(2) 0.0529(9) Uani 1 1 d . . . . .
C3 C 0.4408(3) 0.1199(2) 0.4109(2) 0.0423(9) Uani 1 1 d . . . . .
H3 H 0.407094 0.101097 0.458618 0.051 Uiso 1 1 calc R U . . .
C47 C 0.6635(4) 0.3344(3) 0.0229(2) 0.0512(11) Uani 1 1 d . . . . .
C40 C 0.5653(4) 0.2711(3) 0.0406(2) 0.0465(10) Uani 1 1 d . . . . .
C39 C 0.5114(3) 0.4019(3) 0.2088(2) 0.0484(10) Uani 1 1 d . . . . .
H39 H 0.475969 0.358840 0.170481 0.058 Uiso 1 1 calc R U . . .
C2 C 0.3868(4) 0.1160(2) 0.3286(3) 0.0504(10) Uani 1 1 d . . . . .
H2 H 0.310511 0.094634 0.311136 0.061 Uiso 1 1 calc R U . . .
C13 C 0.7254(3) 0.0274(2) 0.4207(2) 0.0479(10) Uani 1 1 d . . . . .
H13 H 0.676941 0.033958 0.371304 0.057 Uiso 1 1 calc R U . . .
C11 C 0.5469(3) 0.1260(2) 0.6001(2) 0.0479(10) Uani 1 1 d . . . . .
H11 H 0.524042 0.073071 0.570350 0.058 Uiso 1 1 calc R U . . .
C1 C 0.4680(4) 0.1498(2) 0.2788(2) 0.0490(10) Uani 1 1 d . . . . .
H1 H 0.455300 0.154566 0.220732 0.059 Uiso 1 1 calc R U . . .
C33 C 0.7020(4) 0.1102(3) 0.1557(2) 0.0488(10) Uani 1 1 d . . . . .
C41 C 0.4492(4) 0.2799(2) -0.0064(2) 0.0496(10) Uani 1 1 d . . . . .
C35 C 0.8540(4) 0.5115(3) 0.2334(3) 0.0546(11) Uani 1 1 d . . . . .
H35 H 0.786095 0.490361 0.200704 0.066 Uiso 1 1 calc R U . . .
C58 C 0.6218(4) 0.0378(3) 0.1300(3) 0.0596(12) Uani 1 1 d . . . . .
H58 H 0.551254 0.048752 0.099235 0.071 Uiso 1 1 calc R U . . .
C37 C 0.5441(4) 0.5244(2) 0.2884(2) 0.0500(10) Uani 1 1 d . . . . .
H37 H 0.535202 0.579185 0.314110 0.060 Uiso 1 1 calc R U . . .
C24 C 0.7358(3) 0.5518(2) 0.4344(2) 0.0446(10) Uani 1 1 d . . . . .
C54 C 0.8142(4) 0.0904(3) 0.1963(2) 0.0532(11) Uani 1 1 d . . . . .
C22 C 0.5623(3) 0.3574(2) 0.4382(2) 0.0448(10) Uani 1 1 d . . . . .
H22A H 0.516310 0.355007 0.384568 0.067 Uiso 1 1 calc R U . . .
H22B H 0.563687 0.416458 0.462166 0.067 Uiso 1 1 calc R U . . .
H22C H 0.528405 0.315579 0.474991 0.067 Uiso 1 1 calc R U . . .
C38 C 0.4638(4) 0.4793(3) 0.2278(3) 0.0566(11) Uani 1 1 d . . . . .
H38 H 0.392122 0.498611 0.205189 0.068 Uiso 1 1 calc R U . . .
C17 C 0.8054(3) 0.0806(3) 0.5547(3) 0.0533(11) Uani 1 1 d . . . . .
H17 H 0.812937 0.124023 0.597295 0.064 Uiso 1 1 calc R U . . .
C8 C 0.6189(4) 0.2772(3) 0.6927(3) 0.0618(12) Uani 1 1 d . . . . .
H8 H 0.644959 0.328276 0.724290 0.074 Uiso 1 1 calc R U . . .
C7 C 0.6520(3) 0.2661(2) 0.6128(2) 0.0478(10) Uani 1 1 d . . . . .
H7 H 0.700490 0.309976 0.591326 0.057 Uiso 1 1 calc R U . . .
C48 C 0.6509(4) 0.4248(3) 0.0228(2) 0.0600(12) Uani 1 1 d . . . . .
H48 H 0.582923 0.446638 0.039958 0.072 Uiso 1 1 calc R U . . .
C53 C 0.9156(4) 0.1550(3) 0.2051(2) 0.0541(11) Uani 1 1 d . . . . .
C9 C 0.5485(4) 0.2137(3) 0.7254(3) 0.0642(13) Uani 1 1 d . . . . .
H9 H 0.524782 0.221584 0.778758 0.077 Uiso 1 1 calc R U . . .
C29 C 0.7222(4) 0.6406(3) 0.4146(3) 0.0621(12) Uani 1 1 d . . . . .
H29 H 0.715857 0.657186 0.358640 0.075 Uiso 1 1 calc R U . . .
C25 C 0.7456(4) 0.5311(3) 0.5179(3) 0.0550(11) Uani 1 1 d . . . . .
H25 H 0.755187 0.472259 0.532966 0.066 Uiso 1 1 calc R U . . .
C14 C 0.7901(4) -0.0470(3) 0.4298(3) 0.0617(12) Uani 1 1 d . . . . .
H14 H 0.785806 -0.089406 0.386526 0.074 Uiso 1 1 calc R U . . .
C26 C 0.7418(4) 0.5953(3) 0.5805(3) 0.0699(13) Uani 1 1 d . . . . .
H26 H 0.748670 0.579170 0.636570 0.084 Uiso 1 1 calc R U . . .
C55 C 0.8324(5) 0.0007(3) 0.2148(3) 0.0720(14) Uani 1 1 d . . . . .
H55 H 0.903850 -0.013016 0.242785 0.086 Uiso 1 1 calc R U . . .
C61 C 1.1181(5) 0.1903(4) 0.1905(3) 0.0822(15) Uani 1 1 d . . . . .
H61 H 1.191712 0.172952 0.180233 0.099 Uiso 1 1 calc R U . . .
C10 C 0.5129(4) 0.1382(3) 0.6790(3) 0.0612(12) Uani 1 1 d . . . . .
H10 H 0.465023 0.094431 0.701186 0.073 Uiso 1 1 calc R U . . .
C28 C 0.7179(4) 0.7044(3) 0.4769(3) 0.0709(14) Uani 1 1 d . . . . .
H28 H 0.708071 0.763344 0.462292 0.085 Uiso 1 1 calc R U . . .
C15 C 0.8600(4) -0.0581(3) 0.5020(3) 0.0668(13) Uani 1 1 d . . . . .
H15 H 0.901483 -0.109203 0.508748 0.080 Uiso 1 1 calc R U . . .
C63 C 0.9937(4) 0.2996(3) 0.2273(3) 0.0655(13) Uani 1 1 d . . . . .
H63 H 0.983008 0.358850 0.240455 0.079 Uiso 1 1 calc R U . . .
C31 C 0.9578(4) 0.5481(3) 0.3650(3) 0.0675(13) Uani 1 1 d . . . . .
H31 H 0.961523 0.551286 0.423373 0.081 Uiso 1 1 calc R U . . .
C46 C 0.4381(4) 0.3222(3) -0.0836(3) 0.0581(12) Uani 1 1 d . . . . .
H46 H 0.504183 0.346916 -0.105680 0.070 Uiso 1 1 calc R U . . .
C57 C 0.6455(5) -0.0483(3) 0.1492(3) 0.0745(14) Uani 1 1 d . . . . .
H57 H 0.590786 -0.094869 0.132322 0.089 Uiso 1 1 calc R U . . .
C27 C 0.7280(4) 0.6825(3) 0.5598(3) 0.0703(14) Uani 1 1 d . . . . .
H27 H 0.725525 0.725990 0.601484 0.084 Uiso 1 1 calc R U . . .
C62 C 1.1023(4) 0.2781(4) 0.2090(3) 0.0756(14) Uani 1 1 d . . . . .
H62 H 1.163510 0.321412 0.209109 0.091 Uiso 1 1 calc R U . . .
C60 C 1.0256(4) 0.1287(3) 0.1871(3) 0.0684(13) Uani 1 1 d . . . . .
H60 H 1.035383 0.069599 0.172999 0.082 Uiso 1 1 calc R U . . .
C42 C 0.3481(4) 0.2458(3) 0.0246(3) 0.0657(13) Uani 1 1 d . . . . .
H42 H 0.353633 0.218222 0.076339 0.079 Uiso 1 1 calc R U . . .
C34 C 0.9520(4) 0.5392(3) 0.1942(3) 0.0733(14) Uani 1 1 d . . . . .
H34 H 0.949807 0.535508 0.135937 0.088 Uiso 1 1 calc R U . . .
C49 C 0.7363(5) 0.4839(3) -0.0020(3) 0.0779(15) Uani 1 1 d . . . . .
H49 H 0.725177 0.544737 -0.002059 0.093 Uiso 1 1 calc R U . . .
C43 C 0.2394(4) 0.2515(3) -0.0191(3) 0.0805(15) Uani 1 1 d . . . . .
H43 H 0.172737 0.227826 0.003038 0.097 Uiso 1 1 calc R U . . .
C16 C 0.8697(4) 0.0055(3) 0.5650(3) 0.0670(13) Uani 1 1 d . . . . .
H16 H 0.918750 -0.001470 0.614033 0.080 Uiso 1 1 calc R U . . .
C59 C 1.0514(4) 0.5716(3) 0.2410(4) 0.0832(16) Uani 1 1 d . . . . .
H59 H 1.117085 0.590365 0.214966 0.100 Uiso 1 1 calc R U . . .
C52 C 0.7665(5) 0.3033(3) -0.0005(3) 0.0833(16) Uani 1 1 d . . . . .
H52 H 0.777418 0.242519 -0.000580 0.100 Uiso 1 1 calc R U . . .
C44 C 0.2297(5) 0.2923(3) -0.0954(4) 0.0831(16) Uani 1 1 d . . . . .
H44 H 0.156582 0.296209 -0.125319 0.100 Uiso 1 1 calc R U . . .
C70 C 0.8843(4) 0.1215(2) -0.1652(3) 0.1006(17) Uani 1 1 d G U . . .
C64 C 0.7764(4) 0.0804(3) -0.1954(2) 0.1015(17) Uani 1 1 d G U . . .
H64 H 0.745438 0.089143 -0.250436 0.122 Uiso 1 1 calc R U . . .
C65 C 0.7147(3) 0.0262(3) -0.1433(3) 0.126(2) Uani 1 1 d G U . . .
H65 H 0.642519 -0.001353 -0.163468 0.151 Uiso 1 1 calc R U . . .
C66 C 0.7610(5) 0.0131(3) -0.0610(3) 0.133(2) Uani 1 1 d G U . . .
H66 H 0.719748 -0.023180 -0.026144 0.159 Uiso 1 1 calc R U . . .
C67 C 0.8689(5) 0.0542(3) -0.0308(2) 0.139(2) Uani 1 1 d G U . . .
H67 H 0.899895 0.045488 0.024214 0.167 Uiso 1 1 calc R U . . .
C68 C 0.9306(3) 0.1085(3) -0.0829(3) 0.129(2) Uani 1 1 d G U . . .
H68 H 1.002816 0.135985 -0.062753 0.154 Uiso 1 1 calc R U . . .
C56 C 0.7514(5) -0.0658(3) 0.1939(3) 0.0799(16) Uani 1 1 d . . . . .
H56 H 0.766088 -0.123780 0.209349 0.096 Uiso 1 1 calc R U . . .
C32 C 1.0541(4) 0.5766(3) 0.3259(4) 0.0852(17) Uani 1 1 d . . . . .
H32 H 1.121666 0.599379 0.357976 0.102 Uiso 1 1 calc R U . . .
C45 C 0.3287(5) 0.3272(3) -0.1272(3) 0.0751(14) Uani 1 1 d . . . . .
H45 H 0.322021 0.354805 -0.178970 0.090 Uiso 1 1 calc R U . . .
C50 C 0.8360(5) 0.4537(4) -0.0261(4) 0.0972(18) Uani 1 1 d . . . . .
H50 H 0.892857 0.493443 -0.044149 0.117 Uiso 1 1 calc R U . . .
C51 C 0.8539(5) 0.3634(5) -0.0239(4) 0.110(2) Uani 1 1 d . . . . .
H51 H 0.924204 0.342861 -0.038115 0.132 Uiso 1 1 calc R U . . .
C69 C 0.9424(7) 0.1801(4) -0.2224(5) 0.163(3) Uani 1 1 d . U . . .
H69A H 0.967761 0.145060 -0.267119 0.244 Uiso 1 1 calc R U . . .
H69B H 1.009088 0.211818 -0.192234 0.244 Uiso 1 1 calc R U . . .
H69C H 0.888640 0.221943 -0.245566 0.244 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Y1 N3 2.740(3) . ?
Y1 N2 2.287(3) . ?
Y1 N1 2.276(3) . ?
Y1 C21 2.767(4) . ?
Y1 C20 2.816(4) . ?
Y1 N5 2.289(3) . ?
Y1 C19 2.826(4) . ?
Y1 C18 2.812(4) . ?
Y1 N4 2.424(4) . ?
N3 C21 1.399(4) . ?
N3 C18 1.403(4) . ?
N3 C22 1.472(4) . ?
N2 C36 1.381(4) . ?
N2 C39 1.379(5) . ?
N1 C4 1.382(4) . ?
N1 C1 1.380(4) . ?
C21 C20 1.372(5) . ?
C21 C23 1.525(5) . ?
C20 H20 0.9800 . ?
C20 C19 1.420(5) . ?
N5 N6 1.398(4) . ?
N5 C33 1.387(5) . ?
C19 H19 0.9800 . ?
C19 C18 1.361(5) . ?
C12 C5 1.547(5) . ?
C12 C13 1.388(5) . ?
C12 C17 1.370(5) . ?
N6 C40 1.289(4) . ?
C5 C4 1.535(5) . ?
C5 C18 1.523(4) . ?
C5 C6 1.535(5) . ?
C4 C3 1.358(5) . ?
C36 C23 1.523(5) . ?
C36 C37 1.367(5) . ?
C23 C30 1.551(5) . ?
C23 C24 1.521(5) . ?
C6 C11 1.386(5) . ?
C6 C7 1.381(5) . ?
C30 C35 1.371(5) . ?
C30 C31 1.387(5) . ?
N4 C53 1.352(5) . ?
N4 C63 1.341(5) . ?
C3 H3 0.9300 . ?
C3 C2 1.395(5) . ?
C47 C40 1.484(5) . ?
C47 C48 1.376(5) . ?
C47 C52 1.381(6) . ?
C40 C41 1.478(5) . ?
C39 H39 0.9300 . ?
C39 C38 1.359(5) . ?
C2 H2 0.9300 . ?
C2 C1 1.367(5) . ?
C13 H13 0.9300 . ?
C13 C14 1.380(5) . ?
C11 H11 0.9300 . ?
C11 C10 1.371(5) . ?
C1 H1 0.9300 . ?
C33 C58 1.411(5) . ?
C33 C54 1.434(6) . ?
C41 C46 1.396(5) . ?
C41 C42 1.383(5) . ?
C35 H35 0.9300 . ?
C35 C34 1.390(5) . ?
C58 H58 0.9300 . ?
C58 C57 1.371(6) . ?
C37 H37 0.9300 . ?
C37 C38 1.405(5) . ?
C24 C29 1.390(5) . ?
C24 C25 1.371(5) . ?
C54 C53 1.465(6) . ?
C54 C55 1.408(5) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C38 H38 0.9300 . ?
C17 H17 0.9300 . ?
C17 C16 1.387(5) . ?
C8 H8 0.9300 . ?
C8 C7 1.381(5) . ?
C8 C9 1.360(6) . ?
C7 H7 0.9300 . ?
C48 H48 0.9300 . ?
C48 C49 1.376(6) . ?
C53 C60 1.402(6) . ?
C9 H9 0.9300 . ?
C9 C10 1.364(6) . ?
C29 H29 0.9300 . ?
C29 C28 1.379(6) . ?
C25 H25 0.9300 . ?
C25 C26 1.384(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.356(6) . ?
C26 H26 0.9300 . ?
C26 C27 1.372(6) . ?
C55 H55 0.9300 . ?
C55 C56 1.338(6) . ?
C61 H61 0.9300 . ?
C61 C62 1.374(6) . ?
C61 C60 1.363(6) . ?
C10 H10 0.9300 . ?
C28 H28 0.9300 . ?
C28 C27 1.366(6) . ?
C15 H15 0.9300 . ?
C15 C16 1.370(6) . ?
C63 H63 0.9300 . ?
C63 C62 1.366(6) . ?
C31 H31 0.9300 . ?
C31 C32 1.376(6) . ?
C46 H46 0.9300 . ?
C46 C45 1.381(6) . ?
C57 H57 0.9300 . ?
C57 C56 1.390(7) . ?
C27 H27 0.9300 . ?
C62 H62 0.9300 . ?
C60 H60 0.9300 . ?
C42 H42 0.9300 . ?
C42 C43 1.376(6) . ?
C34 H34 0.9300 . ?
C34 C59 1.361(6) . ?
C49 H49 0.9300 . ?
C49 C50 1.347(7) . ?
C43 H43 0.9300 . ?
C43 C44 1.371(7) . ?
C16 H16 0.9300 . ?
C59 H59 0.9300 . ?
C59 C32 1.356(7) . ?
C52 H52 0.9300 . ?
C52 C51 1.394(7) . ?
C44 H44 0.9300 . ?
C44 C45 1.373(6) . ?
C70 C64 1.3900 . ?
C70 C68 1.3900 . ?
C70 C69 1.462(7) . ?
C64 H64 0.9300 . ?
C64 C65 1.3900 . ?
C65 H65 0.9300 . ?
C65 C66 1.3900 . ?
C66 H66 0.9300 . ?
C66 C67 1.3900 . ?
C67 H67 0.9300 . ?
C67 C68 1.3900 . ?
C68 H68 0.9300 . ?
C56 H56 0.9300 . ?
C32 H32 0.9300 . ?
C45 H45 0.9300 . ?
C50 H50 0.9300 . ?
C50 C51 1.384(7) . ?
C51 H51 0.9300 . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 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 Y1 C21 29.42(8) . . ?
N3 Y1 C20 47.11(10) . . ?
N3 Y1 C19 47.11(10) . . ?
N3 Y1 C18 29.25(9) . . ?
N2 Y1 N3 71.76(10) . . ?
N2 Y1 C21 65.12(11) . . ?
N2 Y1 C20 90.59(11) . . ?
N2 Y1 N5 102.90(11) . . ?
N2 Y1 C19 112.51(10) . . ?
N2 Y1 C18 100.91(10) . . ?
N2 Y1 N4 123.79(11) . . ?
N1 Y1 N3 72.93(10) . . ?
N1 Y1 N2 102.21(12) . . ?
N1 Y1 C21 102.34(11) . . ?
N1 Y1 C20 110.50(11) . . ?
N1 Y1 N5 94.15(11) . . ?
N1 Y1 C19 86.58(11) . . ?
N1 Y1 C18 63.28(11) . . ?
N1 Y1 N4 133.83(12) . . ?
C21 Y1 C20 28.43(10) . . ?
C21 Y1 C19 47.84(10) . . ?
C21 Y1 C18 48.36(10) . . ?
C20 Y1 C19 29.16(9) . . ?
N5 Y1 N3 164.07(10) . . ?
N5 Y1 C21 161.24(10) . . ?
N5 Y1 C20 148.82(12) . . ?
N5 Y1 C19 143.60(11) . . ?
N5 Y1 C18 150.20(11) . . ?
N5 Y1 N4 73.51(12) . . ?
C18 Y1 C20 47.22(10) . . ?
C18 Y1 C19 27.95(10) . . ?
N4 Y1 N3 122.14(10) . . ?
N4 Y1 C21 100.50(12) . . ?
N4 Y1 C20 75.62(12) . . ?
N4 Y1 C19 79.90(12) . . ?
N4 Y1 C18 107.20(11) . . ?
C21 N3 Y1 76.35(18) . . ?
C21 N3 C18 109.3(3) . . ?
C21 N3 C22 126.0(3) . . ?
C18 N3 Y1 78.23(18) . . ?
C18 N3 C22 124.7(3) . . ?
C22 N3 Y1 114.4(2) . . ?
C36 N2 Y1 128.2(2) . . ?
C39 N2 Y1 123.7(2) . . ?
C39 N2 C36 105.2(3) . . ?
C4 N1 Y1 132.5(2) . . ?
C1 N1 Y1 120.2(2) . . ?
C1 N1 C4 105.2(3) . . ?
N3 C21 Y1 74.22(18) . . ?
N3 C21 C23 123.1(3) . . ?
C20 C21 Y1 77.8(2) . . ?
C20 C21 N3 106.6(3) . . ?
C20 C21 C23 130.1(3) . . ?
C23 C21 Y1 109.4(2) . . ?
Y1 C20 H20 125.2 . . ?
C21 C20 Y1 73.8(2) . . ?
C21 C20 H20 125.2 . . ?
C21 C20 C19 108.6(3) . . ?
C19 C20 Y1 75.8(2) . . ?
C19 C20 H20 125.2 . . ?
N6 N5 Y1 121.4(2) . . ?
C33 N5 Y1 103.6(2) . . ?
C33 N5 N6 111.6(3) . . ?
Y1 C19 H19 125.3 . . ?
C20 C19 Y1 75.1(2) . . ?
C20 C19 H19 125.3 . . ?
C18 C19 Y1 75.5(2) . . ?
C18 C19 C20 108.2(3) . . ?
C18 C19 H19 125.3 . . ?
C13 C12 C5 122.2(3) . . ?
C17 C12 C5 120.7(3) . . ?
C17 C12 C13 117.1(4) . . ?
C40 N6 N5 117.2(3) . . ?
C4 C5 C12 110.3(3) . . ?
C4 C5 C6 112.8(3) . . ?
C18 C5 C12 107.9(3) . . ?
C18 C5 C4 106.7(3) . . ?
C18 C5 C6 111.9(3) . . ?
C6 C5 C12 107.2(3) . . ?
N1 C4 C5 117.1(3) . . ?
C3 C4 N1 110.3(3) . . ?
C3 C4 C5 132.4(3) . . ?
N2 C36 C23 118.6(3) . . ?
C37 C36 N2 110.1(3) . . ?
C37 C36 C23 131.1(3) . . ?
N3 C18 Y1 72.52(17) . . ?
N3 C18 C5 122.5(3) . . ?
C19 C18 Y1 76.6(2) . . ?
C19 C18 N3 107.2(3) . . ?
C19 C18 C5 130.1(3) . . ?
C5 C18 Y1 112.3(2) . . ?
C21 C23 C30 106.8(3) . . ?
C36 C23 C21 106.4(3) . . ?
C36 C23 C30 110.7(3) . . ?
C24 C23 C21 112.3(3) . . ?
C24 C23 C36 112.7(3) . . ?
C24 C23 C30 107.8(3) . . ?
C11 C6 C5 119.5(3) . . ?
C7 C6 C5 123.2(3) . . ?
C7 C6 C11 117.0(4) . . ?
C35 C30 C23 122.5(3) . . ?
C35 C30 C31 117.2(4) . . ?
C31 C30 C23 120.3(4) . . ?
C53 N4 Y1 113.9(3) . . ?
C63 N4 Y1 127.9(3) . . ?
C63 N4 C53 118.1(4) . . ?
C4 C3 H3 126.3 . . ?
C4 C3 C2 107.4(3) . . ?
C2 C3 H3 126.3 . . ?
C48 C47 C40 120.9(4) . . ?
C48 C47 C52 118.3(4) . . ?
C52 C47 C40 120.5(4) . . ?
N6 C40 C47 126.0(4) . . ?
N6 C40 C41 115.6(4) . . ?
C41 C40 C47 118.3(3) . . ?
N2 C39 H39 124.5 . . ?
C38 C39 N2 111.0(4) . . ?
C38 C39 H39 124.5 . . ?
C3 C2 H2 126.7 . . ?
C1 C2 C3 106.7(3) . . ?
C1 C2 H2 126.7 . . ?
C12 C13 H13 119.3 . . ?
C14 C13 C12 121.4(4) . . ?
C14 C13 H13 119.3 . . ?
C6 C11 H11 119.5 . . ?
C10 C11 C6 121.0(4) . . ?
C10 C11 H11 119.5 . . ?
N1 C1 H1 124.8 . . ?
C2 C1 N1 110.4(3) . . ?
C2 C1 H1 124.8 . . ?
N5 C33 C58 123.1(4) . . ?
N5 C33 C54 119.2(4) . . ?
C58 C33 C54 117.7(4) . . ?
C46 C41 C40 121.2(4) . . ?
C42 C41 C40 121.0(4) . . ?
C42 C41 C46 117.8(4) . . ?
C30 C35 H35 119.3 . . ?
C30 C35 C34 121.3(4) . . ?
C34 C35 H35 119.3 . . ?
C33 C58 H58 119.2 . . ?
C57 C58 C33 121.6(5) . . ?
C57 C58 H58 119.2 . . ?
C36 C37 H37 126.4 . . ?
C36 C37 C38 107.1(3) . . ?
C38 C37 H37 126.4 . . ?
C29 C24 C23 119.6(4) . . ?
C25 C24 C23 123.1(3) . . ?
C25 C24 C29 117.2(4) . . ?
C33 C54 C53 123.1(4) . . ?
C55 C54 C33 117.6(4) . . ?
C55 C54 C53 118.3(4) . . ?
N3 C22 H22A 109.5 . . ?
N3 C22 H22B 109.5 . . ?
N3 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C39 C38 C37 106.5(4) . . ?
C39 C38 H38 126.8 . . ?
C37 C38 H38 126.8 . . ?
C12 C17 H17 119.0 . . ?
C12 C17 C16 121.9(4) . . ?
C16 C17 H17 119.0 . . ?
C7 C8 H8 119.9 . . ?
C9 C8 H8 119.9 . . ?
C9 C8 C7 120.3(4) . . ?
C6 C7 H7 119.3 . . ?
C8 C7 C6 121.5(4) . . ?
C8 C7 H7 119.3 . . ?
C47 C48 H48 119.1 . . ?
C47 C48 C49 121.8(5) . . ?
C49 C48 H48 119.1 . . ?
N4 C53 C54 119.7(4) . . ?
N4 C53 C60 120.3(4) . . ?
C60 C53 C54 120.0(4) . . ?
C8 C9 H9 120.4 . . ?
C8 C9 C10 119.2(4) . . ?
C10 C9 H9 120.4 . . ?
C24 C29 H29 119.6 . . ?
C28 C29 C24 120.8(4) . . ?
C28 C29 H29 119.6 . . ?
C24 C25 H25 119.1 . . ?
C24 C25 C26 121.9(4) . . ?
C26 C25 H25 119.1 . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 120.0(4) . . ?
C15 C14 H14 120.0 . . ?
C25 C26 H26 119.9 . . ?
C27 C26 C25 120.1(4) . . ?
C27 C26 H26 119.9 . . ?
C54 C55 H55 118.6 . . ?
C56 C55 C54 122.8(5) . . ?
C56 C55 H55 118.6 . . ?
C62 C61 H61 120.1 . . ?
C60 C61 H61 120.1 . . ?
C60 C61 C62 119.9(5) . . ?
C11 C10 H10 119.6 . . ?
C9 C10 C11 120.9(4) . . ?
C9 C10 H10 119.6 . . ?
C29 C28 H28 119.5 . . ?
C27 C28 C29 121.1(4) . . ?
C27 C28 H28 119.5 . . ?
C14 C15 H15 119.8 . . ?
C14 C15 C16 120.3(4) . . ?
C16 C15 H15 119.8 . . ?
N4 C63 H63 118.0 . . ?
N4 C63 C62 124.0(4) . . ?
C62 C63 H63 118.0 . . ?
C30 C31 H31 119.4 . . ?
C32 C31 C30 121.3(4) . . ?
C32 C31 H31 119.4 . . ?
C41 C46 H46 120.1 . . ?
C45 C46 C41 119.9(4) . . ?
C45 C46 H46 120.1 . . ?
C58 C57 H57 120.1 . . ?
C58 C57 C56 119.8(5) . . ?
C56 C57 H57 120.1 . . ?
C26 C27 H27 120.6 . . ?
C28 C27 C26 118.8(4) . . ?
C28 C27 H27 120.6 . . ?
C61 C62 H62 121.1 . . ?
C63 C62 C61 117.9(5) . . ?
C63 C62 H62 121.1 . . ?
C53 C60 H60 120.1 . . ?
C61 C60 C53 119.7(5) . . ?
C61 C60 H60 120.1 . . ?
C41 C42 H42 119.1 . . ?
C43 C42 C41 121.9(4) . . ?
C43 C42 H42 119.1 . . ?
C35 C34 H34 120.0 . . ?
C59 C34 C35 120.0(5) . . ?
C59 C34 H34 120.0 . . ?
C48 C49 H49 120.0 . . ?
C50 C49 C48 119.9(5) . . ?
C50 C49 H49 120.0 . . ?
C42 C43 H43 120.1 . . ?
C44 C43 C42 119.7(5) . . ?
C44 C43 H43 120.1 . . ?
C17 C16 H16 120.4 . . ?
C15 C16 C17 119.2(4) . . ?
C15 C16 H16 120.4 . . ?
C34 C59 H59 120.2 . . ?
C32 C59 C34 119.7(5) . . ?
C32 C59 H59 120.2 . . ?
C47 C52 H52 120.1 . . ?
C47 C52 C51 119.8(5) . . ?
C51 C52 H52 120.1 . . ?
C43 C44 H44 120.2 . . ?
C43 C44 C45 119.5(5) . . ?
C45 C44 H44 120.2 . . ?
C64 C70 C68 120.0 . . ?
C64 C70 C69 117.1(5) . . ?
C68 C70 C69 122.9(5) . . ?
C70 C64 H64 120.0 . . ?
C70 C64 C65 120.0 . . ?
C65 C64 H64 120.0 . . ?
C64 C65 H65 120.0 . . ?
C64 C65 C66 120.0 . . ?
C66 C65 H65 120.0 . . ?
C65 C66 H66 120.0 . . ?
C67 C66 C65 120.0 . . ?
C67 C66 H66 120.0 . . ?
C66 C67 H67 120.0 . . ?
C66 C67 C68 120.0 . . ?
C68 C67 H67 120.0 . . ?
C70 C68 H68 120.0 . . ?
C67 C68 C70 120.0 . . ?
C67 C68 H68 120.0 . . ?
C55 C56 C57 120.2(5) . . ?
C55 C56 H56 119.9 . . ?
C57 C56 H56 119.9 . . ?
C31 C32 H32 119.7 . . ?
C59 C32 C31 120.5(5) . . ?
C59 C32 H32 119.7 . . ?
C46 C45 H45 119.4 . . ?
C44 C45 C46 121.1(5) . . ?
C44 C45 H45 119.4 . . ?
C49 C50 H50 120.0 . . ?
C49 C50 C51 120.1(5) . . ?
C51 C50 H50 120.0 . . ?
C52 C51 H51 120.0 . . ?
C50 C51 C52 120.0(5) . . ?
C50 C51 H51 120.0 . . ?
C70 C69 H69A 109.5 . . ?
C70 C69 H69B 109.5 . . ?
C70 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 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 N3 C21 C20 -71.7(2) . . . . ?
Y1 N3 C21 C23 103.2(3) . . . . ?
Y1 N3 C18 C19 69.4(3) . . . . ?
Y1 N3 C18 C5 -105.7(3) . . . . ?
Y1 N2 C36 C23 15.1(4) . . . . ?
Y1 N2 C36 C37 -160.8(2) . . . . ?
Y1 N2 C39 C38 162.4(3) . . . . ?
Y1 N1 C4 C5 -19.9(4) . . . . ?
Y1 N1 C4 C3 162.8(2) . . . . ?
Y1 N1 C1 C2 -165.1(2) . . . . ?
Y1 C21 C20 C19 -68.4(3) . . . . ?
Y1 C21 C23 C36 35.9(3) . . . . ?
Y1 C21 C23 C30 -82.4(3) . . . . ?
Y1 C21 C23 C24 159.6(2) . . . . ?
Y1 C20 C19 C18 -68.8(3) . . . . ?
Y1 N5 N6 C40 90.0(4) . . . . ?
Y1 N5 C33 C58 125.8(3) . . . . ?
Y1 N5 C33 C54 -56.3(4) . . . . ?
Y1 C19 C18 N3 -66.6(2) . . . . ?
Y1 C19 C18 C5 108.0(4) . . . . ?
Y1 N4 C53 C54 9.6(4) . . . . ?
Y1 N4 C53 C60 -172.9(3) . . . . ?
Y1 N4 C63 C62 173.4(3) . . . . ?
N3 C21 C20 Y1 69.2(2) . . . . ?
N3 C21 C20 C19 0.8(4) . . . . ?
N3 C21 C23 C36 -47.6(4) . . . . ?
N3 C21 C23 C30 -165.9(3) . . . . ?
N3 C21 C23 C24 76.1(4) . . . . ?
N2 C36 C23 C21 -35.5(4) . . . . ?
N2 C36 C23 C30 80.1(4) . . . . ?
N2 C36 C23 C24 -159.0(3) . . . . ?
N2 C36 C37 C38 -0.7(4) . . . . ?
N2 C39 C38 C37 -0.6(4) . . . . ?
N1 C4 C3 C2 -0.2(4) . . . . ?
C21 N3 C18 Y1 -70.8(2) . . . . ?
C21 N3 C18 C19 -1.4(4) . . . . ?
C21 N3 C18 C5 -176.6(3) . . . . ?
C21 C20 C19 Y1 67.1(3) . . . . ?
C21 C20 C19 C18 -1.7(4) . . . . ?
C21 C23 C30 C35 101.9(4) . . . . ?
C21 C23 C30 C31 -78.9(4) . . . . ?
C21 C23 C24 C29 176.0(3) . . . . ?
C21 C23 C24 C25 0.3(5) . . . . ?
C20 C21 C23 C36 126.1(4) . . . . ?
C20 C21 C23 C30 7.8(5) . . . . ?
C20 C21 C23 C24 -110.2(4) . . . . ?
C20 C19 C18 Y1 68.5(3) . . . . ?
C20 C19 C18 N3 1.9(4) . . . . ?
C20 C19 C18 C5 176.5(3) . . . . ?
N5 N6 C40 C47 8.7(6) . . . . ?
N5 N6 C40 C41 -175.1(3) . . . . ?
N5 C33 C58 C57 -176.6(4) . . . . ?
N5 C33 C54 C53 -15.4(6) . . . . ?
N5 C33 C54 C55 176.1(3) . . . . ?
C12 C5 C4 N1 -86.1(3) . . . . ?
C12 C5 C4 C3 90.5(4) . . . . ?
C12 C5 C18 Y1 90.8(3) . . . . ?
C12 C5 C18 N3 173.7(3) . . . . ?
C12 C5 C18 C19 -0.2(5) . . . . ?
C12 C5 C6 C11 -61.4(4) . . . . ?
C12 C5 C6 C7 112.4(4) . . . . ?
C12 C13 C14 C15 0.9(6) . . . . ?
C12 C17 C16 C15 0.8(6) . . . . ?
N6 N5 C33 C58 -6.4(5) . . . . ?
N6 N5 C33 C54 171.5(3) . . . . ?
N6 C40 C41 C46 -154.0(4) . . . . ?
N6 C40 C41 C42 25.4(5) . . . . ?
C5 C12 C13 C14 -176.8(3) . . . . ?
C5 C12 C17 C16 175.9(3) . . . . ?
C5 C4 C3 C2 -176.9(3) . . . . ?
C5 C6 C11 C10 177.9(4) . . . . ?
C5 C6 C7 C8 -176.7(3) . . . . ?
C4 N1 C1 C2 0.4(4) . . . . ?
C4 C5 C18 Y1 -27.7(3) . . . . ?
C4 C5 C18 N3 55.2(4) . . . . ?
C4 C5 C18 C19 -118.7(4) . . . . ?
C4 C5 C6 C11 60.2(4) . . . . ?
C4 C5 C6 C7 -126.0(4) . . . . ?
C4 C3 C2 C1 0.4(4) . . . . ?
C36 N2 C39 C38 0.2(4) . . . . ?
C36 C23 C30 C35 -13.6(5) . . . . ?
C36 C23 C30 C31 165.6(3) . . . . ?
C36 C23 C24 C29 -63.9(4) . . . . ?
C36 C23 C24 C25 120.5(4) . . . . ?
C36 C37 C38 C39 0.8(4) . . . . ?
C18 N3 C21 Y1 72.1(2) . . . . ?
C18 N3 C21 C20 0.4(4) . . . . ?
C18 N3 C21 C23 175.3(3) . . . . ?
C18 C5 C4 N1 30.8(4) . . . . ?
C18 C5 C4 C3 -152.6(4) . . . . ?
C18 C5 C6 C11 -179.5(3) . . . . ?
C18 C5 C6 C7 -5.7(5) . . . . ?
C23 C21 C20 Y1 -105.3(4) . . . . ?
C23 C21 C20 C19 -173.7(3) . . . . ?
C23 C36 C37 C38 -175.9(4) . . . . ?
C23 C30 C35 C34 -179.8(4) . . . . ?
C23 C30 C31 C32 -179.3(4) . . . . ?
C23 C24 C29 C28 -176.4(4) . . . . ?
C23 C24 C25 C26 176.0(4) . . . . ?
C6 C5 C4 N1 154.0(3) . . . . ?
C6 C5 C4 C3 -29.4(5) . . . . ?
C6 C5 C18 Y1 -151.4(2) . . . . ?
C6 C5 C18 N3 -68.5(4) . . . . ?
C6 C5 C18 C19 117.6(4) . . . . ?
C6 C11 C10 C9 -2.3(6) . . . . ?
C30 C23 C24 C29 58.6(4) . . . . ?
C30 C23 C24 C25 -117.0(4) . . . . ?
C30 C35 C34 C59 -1.1(7) . . . . ?
C30 C31 C32 C59 -0.8(7) . . . . ?
N4 C53 C60 C61 -1.5(6) . . . . ?
N4 C63 C62 C61 -0.6(7) . . . . ?
C3 C2 C1 N1 -0.5(4) . . . . ?
C47 C40 C41 C46 22.5(5) . . . . ?
C47 C40 C41 C42 -158.1(4) . . . . ?
C47 C48 C49 C50 -0.8(7) . . . . ?
C47 C52 C51 C50 -1.9(9) . . . . ?
C40 C47 C48 C49 -173.1(4) . . . . ?
C40 C47 C52 C51 174.4(4) . . . . ?
C40 C41 C46 C45 178.1(4) . . . . ?
C40 C41 C42 C43 -178.4(4) . . . . ?
C39 N2 C36 C23 176.2(3) . . . . ?
C39 N2 C36 C37 0.3(4) . . . . ?
C13 C12 C5 C4 17.6(4) . . . . ?
C13 C12 C5 C18 -98.5(4) . . . . ?
C13 C12 C5 C6 140.7(3) . . . . ?
C13 C12 C17 C16 -2.0(6) . . . . ?
C13 C14 C15 C16 -2.1(7) . . . . ?
C11 C6 C7 C8 -2.7(6) . . . . ?
C1 N1 C4 C5 177.2(3) . . . . ?
C1 N1 C4 C3 -0.1(4) . . . . ?
C33 N5 N6 C40 -147.5(3) . . . . ?
C33 C58 C57 C56 -1.0(7) . . . . ?
C33 C54 C53 N4 43.1(6) . . . . ?
C33 C54 C53 C60 -134.5(4) . . . . ?
C33 C54 C55 C56 2.1(6) . . . . ?
C41 C46 C45 C44 0.9(7) . . . . ?
C41 C42 C43 C44 -0.2(8) . . . . ?
C35 C30 C31 C32 -0.1(6) . . . . ?
C35 C34 C59 C32 0.2(7) . . . . ?
C58 C33 C54 C53 162.5(4) . . . . ?
C58 C33 C54 C55 -5.9(5) . . . . ?
C58 C57 C56 C55 -3.1(7) . . . . ?
C37 C36 C23 C21 139.4(4) . . . . ?
C37 C36 C23 C30 -105.0(4) . . . . ?
C37 C36 C23 C24 15.9(5) . . . . ?
C24 C23 C30 C35 -137.3(4) . . . . ?
C24 C23 C30 C31 41.9(4) . . . . ?
C24 C29 C28 C27 0.6(7) . . . . ?
C24 C25 C26 C27 -0.1(7) . . . . ?
C54 C33 C58 C57 5.5(6) . . . . ?
C54 C53 C60 C61 176.0(4) . . . . ?
C54 C55 C56 C57 2.5(7) . . . . ?
C22 N3 C21 Y1 -110.4(3) . . . . ?
C22 N3 C21 C20 177.9(3) . . . . ?
C22 N3 C21 C23 -7.1(5) . . . . ?
C22 N3 C18 Y1 111.6(3) . . . . ?
C22 N3 C18 C19 -179.0(3) . . . . ?
C22 N3 C18 C5 5.9(5) . . . . ?
C17 C12 C5 C4 -160.2(3) . . . . ?
C17 C12 C5 C18 83.6(4) . . . . ?
C17 C12 C5 C6 -37.1(4) . . . . ?
C17 C12 C13 C14 1.1(5) . . . . ?
C8 C9 C10 C11 -0.3(7) . . . . ?
C7 C6 C11 C10 3.8(6) . . . . ?
C7 C8 C9 C10 1.3(7) . . . . ?
C48 C47 C40 N6 -133.8(4) . . . . ?
C48 C47 C40 C41 50.1(5) . . . . ?
C48 C47 C52 C51 -0.4(7) . . . . ?
C48 C49 C50 C51 -1.6(8) . . . . ?
C53 N4 C63 C62 -2.7(6) . . . . ?
C53 C54 C55 C56 -167.0(4) . . . . ?
C9 C8 C7 C6 0.2(6) . . . . ?
C29 C24 C25 C26 0.3(6) . . . . ?
C29 C28 C27 C26 -0.4(7) . . . . ?
C25 C24 C29 C28 -0.5(6) . . . . ?
C25 C26 C27 C28 0.1(7) . . . . ?
C14 C15 C16 C17 1.3(7) . . . . ?
C55 C54 C53 N4 -148.6(4) . . . . ?
C55 C54 C53 C60 33.9(6) . . . . ?
C63 N4 C53 C54 -173.8(4) . . . . ?
C63 N4 C53 C60 3.7(6) . . . . ?
C31 C30 C35 C34 1.0(6) . . . . ?
C46 C41 C42 C43 1.0(6) . . . . ?
C62 C61 C60 C53 -1.9(7) . . . . ?
C60 C61 C62 C63 2.9(7) . . . . ?
C42 C41 C46 C45 -1.3(6) . . . . ?
C42 C43 C44 C45 -0.2(8) . . . . ?
C34 C59 C32 C31 0.7(8) . . . . ?
C49 C50 C51 C52 2.9(9) . . . . ?
C43 C44 C45 C46 -0.1(8) . . . . ?
C52 C47 C40 N6 51.5(6) . . . . ?
C52 C47 C40 C41 -124.7(4) . . . . ?
C52 C47 C48 C49 1.8(6) . . . . ?
C70 C64 C65 C66 0.0 . . . . ?
C64 C70 C68 C67 0.0 . . . . ?
C64 C65 C66 C67 0.0 . . . . ?
C65 C66 C67 C68 0.0 . . . . ?
C66 C67 C68 C70 0.0 . . . . ?
C68 C70 C64 C65 0.0 . . . . ?
C69 C70 C64 C65 -177.9(4) . . . . ?
C69 C70 C68 C67 177.8(5) . . . . ?

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

data_2i
_database_code_depnum_ccdc_archive 'CCDC 2192995'
loop_
_audit_author_name
_audit_author_address
'Dianjun Guo'
;Anhui Normal University
China
;
_audit_update_record             
;
2022-08-13 deposited with the CCDC.	2023-07-19 downloaded from the CCDC.
;
_audit_creation_date             2022-05-24
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C63 H49 N6 S Y, C7 H8'
_chemical_formula_sum            'C70 H57 N6 S Y'
_chemical_formula_weight         1103.18
_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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   11.948(14)
_cell_length_b                   14.873(16)
_cell_length_c                   16.154(17)
_cell_angle_alpha                92.578(16)
_cell_angle_beta                 90.58(2)
_cell_angle_gamma                93.366(12)
_cell_volume                     2863(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4811
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      20.60
_cell_measurement_theta_min      2.25
_shelx_estimated_absorpt_T_max   0.810
_shelx_estimated_absorpt_T_min   0.793
_exptl_absorpt_coefficient_mu    1.103
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5400
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0925 before and 0.0542 after correction.
The Ratio of minimum to maximum transmission is 0.7242.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light black'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1148
_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  0.0839
_diffrn_reflns_av_unetI/netI     0.1371
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            33951
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.522
_diffrn_reflns_theta_min         1.262
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6489
_reflns_number_total             13018
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.366
_refine_diff_density_min         -0.361
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.951
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     705
_refine_ls_number_reflns         13018
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.1490
_refine_ls_R_factor_gt           0.0588
_refine_ls_restrained_S_all      0.955
_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)+(0.0450P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1012
_refine_ls_wR_factor_ref         0.1249
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H20(0.049) H19(0.05) H37(0.055) H22A(0.072) H22B(0.072)
 H22C(0.072) H1(0.059) H39(0.058) H3(0.062) H38(0.064) H31(0.06) H2(0.072)
 H25(0.07) H11(0.071) H17(0.066) H52(0.072) H48(0.075) H29(0.069) H35(0.065)
 H56(0.064) H53(0.065) H32(0.078) H13(0.074) H7(0.074) H16(0.086) H33(0.081)
 H10(0.084) H15(0.093) H61(0.08) H26(0.092) H34(0.081) H28(0.092) H51(0.093)
 H46(0.081) H8(0.09) H14(0.092) H57(0.102) H42(0.089) H9(0.094) H27(0.1)
 H63(0.114) H55(0.081) H44(0.119) H45(0.11) H49(0.102) H50(0.107) H62(0.102)
 H43(0.122) H58(0.124) H66(0.171) H70(0.176) H69(0.204) H67(0.208) H68(0.207)
 H64A(0.261) H64B(0.261) H64C(0.261)
 Fixed X: H20(0.11369) H19(0.068136) H37(0.581303) H22A(0.470002)
 H22B(0.424664) H22C(0.471114) H1(0.517456) H39(0.559506) H3(0.454552)
 H38(0.685284) H31(0.337631) H2(0.593885) H25(0.465045) H11(0.290447)
 H17(0.213667) H52(0.670396) H48(0.498444) H29(0.282936) H35(0.189037)
 H56(0.50465) H53(0.097778) H32(0.234796) H13(0.051067) H7(0.238739)
 H16(0.054751) H33(0.112474) H10(0.308142) H15(-0.102518) H61(0.069073)
 H26(0.501445) H34(0.086531) H28(0.320401) H51(0.834178) H46(0.422404)
 H8(0.253696) H14(-0.107197) H57(-0.044428) H42(0.258007) H9(0.289862)
 H27(0.434514) H63(-0.254367) H55(0.443046) H44(0.105276) H45(0.26397)
 H49(0.662669) H50(0.828045) H62(-0.108027) H43(0.100643) H58(-0.221587) H66(-
 0.026621) H70(0.211017) H69(0.31457) H67(0.084817) H68(0.250361) H64A(-
 0.007393) H64B(0.067699) H64C(-0.042037)
 Fixed Y: H20(0.798138) H19(0.642517) H37(0.906213) H22A(0.69325)
 H22B(0.592311) H22C(0.630554) H1(0.644382) H39(0.854257) H3(0.419829)
 H38(0.917186) H31(0.97328) H2(0.500754) H25(0.924684) H11(0.346393)
 H17(0.497327) H52(0.772312) H48(0.657508) H29(0.691652) H35(0.886413)
 H56(0.966762) H53(0.933836) H32(1.100071) H13(0.46332) H7(0.535494)
 H16(0.441499) H33(1.121477) H10(0.242689) H15(0.392682) H61(0.661819)
 H26(0.897863) H34(1.013314) H28(0.665314) H51(0.76414) H46(0.55725)
 H8(0.430194) H14(0.407984) H57(0.871708) H42(0.780377) H9(0.282804)
 H27(0.766267) H63(0.665389) H55(1.112247) H44(0.537907) H45(0.470807)
 H49(0.65081) H50(0.704785) H62(0.5941) H43(0.691482) H58(0.803265)
 H66(0.872044) H70(0.926009) H69(1.001793) H67(0.943338) H68(1.021221)
 H64A(0.888864) H64B(0.806293) H64C(0.809905)
 Fixed Z: H20(0.588796) H19(0.645247) H37(0.523347) H22A(0.533791)
 H22B(0.522763) H22C(0.609213) H1(0.823449) H39(0.762465) H3(0.682013)
 H38(0.657881) H31(0.643091) H2(0.779891) H25(0.424194) H11(0.64102)
 H17(0.808239) H52(0.920739) H48(1.103319) H29(0.424586) H35(0.429203)
 H56(0.920975) H53(0.808183) H32(0.643618) H13(0.591312) H7(0.479681)
 H16(0.874277) H33(0.536243) H10(0.53335) H15(0.798366) H61(0.845845)
 H26(0.285679) H34(0.431028) H28(0.28605) H51(0.996281) H46(0.960048)
 H8(0.372234) H14(0.657762) H57(0.734131) H42(1.006308) H9(0.39847)
 H27(0.218015) H63(0.787036) H55(0.901688) H44(1.033703) H45(0.993947)
 H49(1.178419) H50(1.125144) H62(0.841752) H43(1.040541) H58(0.732397)
 H66(1.09761) H70(1.265541) H69(1.170848) H67(0.998032) H68(1.039619)
 H64A(1.29388) H64B(1.282938) H64C(1.229464)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Y1 Y 0.30626(3) 0.74694(2) 0.73869(2) 0.03977(12) Uani 1 1 d . . . . .
S1 S 0.27504(10) 1.06147(7) 0.83679(7) 0.0752(3) Uani 1 1 d . . . . .
N3 N 0.3175(2) 0.67074(17) 0.58288(15) 0.0374(7) Uani 1 1 d . . . . .
N1 N 0.3788(2) 0.60850(17) 0.75013(16) 0.0437(7) Uani 1 1 d . . . . .
N2 N 0.4399(2) 0.83023(17) 0.67106(17) 0.0418(7) Uani 1 1 d . . . . .
N5 N 0.3717(2) 0.81697(18) 0.86381(17) 0.0460(7) Uani 1 1 d . . . . .
N6 N 0.4675(2) 0.80065(18) 0.91129(17) 0.0482(8) Uani 1 1 d . . . . .
N4 N 0.1442(2) 0.81194(19) 0.79438(17) 0.0467(7) Uani 1 1 d . . . . .
C20 C 0.1680(3) 0.7527(2) 0.59824(19) 0.0412(8) Uani 1 1 d . . . . .
H20 H 0.113690 0.798138 0.588796 0.049 Uiso 1 1 calc R U . . .
C21 C 0.2756(3) 0.7544(2) 0.56920(19) 0.0363(8) Uani 1 1 d . . . . .
C18 C 0.2341(3) 0.6157(2) 0.61896(19) 0.0375(8) Uani 1 1 d . . . . .
C4 C 0.3592(3) 0.5297(2) 0.7014(2) 0.0413(8) Uani 1 1 d . . . . .
C36 C 0.4497(3) 0.8491(2) 0.5875(2) 0.0386(8) Uani 1 1 d . . . . .
C19 C 0.1428(3) 0.6660(2) 0.62933(19) 0.0414(8) Uani 1 1 d . . . . .
H19 H 0.068136 0.642517 0.645247 0.050 Uiso 1 1 calc R U . . .
C5 C 0.2547(3) 0.5208(2) 0.6458(2) 0.0391(8) Uani 1 1 d . . . . .
C23 C 0.3454(3) 0.8314(2) 0.5324(2) 0.0391(8) Uani 1 1 d . . . . .
C59 C 0.3604(3) 0.9069(2) 0.8614(2) 0.0458(9) Uani 1 1 d . . . . .
C12 C 0.1489(3) 0.4864(2) 0.6930(2) 0.0438(9) Uani 1 1 d . . . . .
C37 C 0.5541(3) 0.8875(2) 0.5739(2) 0.0460(9) Uani 1 1 d . . . . .
H37 H 0.581303 0.906213 0.523347 0.055 Uiso 1 1 calc R U . . .
C22 C 0.4307(3) 0.6444(2) 0.5602(2) 0.0479(9) Uani 1 1 d . . . . .
H22A H 0.470002 0.693250 0.533791 0.072 Uiso 1 1 calc R U . . .
H22B H 0.424664 0.592311 0.522763 0.072 Uiso 1 1 calc R U . . .
H22C H 0.471114 0.630554 0.609213 0.072 Uiso 1 1 calc R U . . .
C40 C 0.4597(3) 0.7345(2) 0.9601(2) 0.0453(9) Uani 1 1 d . . . . .
C30 C 0.2750(3) 0.9160(2) 0.5356(2) 0.0392(8) Uani 1 1 d . . . . .
C54 C 0.2634(3) 0.9436(2) 0.8280(2) 0.0510(10) Uani 1 1 d . . . . .
C1 C 0.4822(3) 0.6011(2) 0.7872(2) 0.0488(9) Uani 1 1 d . . . . .
H1 H 0.517456 0.644382 0.823449 0.059 Uiso 1 1 calc R U . . .
C39 C 0.5413(3) 0.8584(2) 0.7067(2) 0.0486(9) Uani 1 1 d . . . . .
H39 H 0.559506 0.854257 0.762465 0.058 Uiso 1 1 calc R U . . .
C47 C 0.5651(3) 0.7187(2) 1.0052(2) 0.0515(10) Uani 1 1 d . . . . .
C3 C 0.4476(3) 0.4760(2) 0.7085(2) 0.0520(10) Uani 1 1 d . . . . .
H3 H 0.454552 0.419829 0.682013 0.062 Uiso 1 1 calc R U . . .
C38 C 0.6121(3) 0.8936(2) 0.6487(2) 0.0530(10) Uani 1 1 d . . . . .
H38 H 0.685284 0.917186 0.657881 0.064 Uiso 1 1 calc R U . . .
C24 C 0.3727(3) 0.8089(2) 0.4409(2) 0.0409(8) Uani 1 1 d . . . . .
C60 C 0.0322(3) 0.7742(3) 0.7918(2) 0.0515(10) Uani 1 1 d . . . . .
C31 C 0.2876(3) 0.9809(2) 0.5998(2) 0.0502(9) Uani 1 1 d . . . . .
H31 H 0.337631 0.973280 0.643091 0.060 Uiso 1 1 calc R U . . .
C6 C 0.2670(3) 0.4538(2) 0.5717(2) 0.0468(9) Uani 1 1 d . . . . .
C2 C 0.5255(3) 0.5212(3) 0.7631(2) 0.0597(11) Uani 1 1 d . . . . .
H2 H 0.593885 0.500754 0.779891 0.072 Uiso 1 1 calc R U . . .
C41 C 0.3567(3) 0.6785(3) 0.9783(2) 0.0522(10) Uani 1 1 d . . . . .
C25 C 0.4367(3) 0.8715(3) 0.3972(2) 0.0584(10) Uani 1 1 d . . . . .
H25 H 0.465045 0.924684 0.424194 0.070 Uiso 1 1 calc R U . . .
C11 C 0.2848(3) 0.3642(2) 0.5867(2) 0.0588(11) Uani 1 1 d . . . . .
H11 H 0.290447 0.346393 0.641020 0.071 Uiso 1 1 calc R U . . .
C17 C 0.1494(3) 0.4793(2) 0.7774(2) 0.0551(10) Uani 1 1 d . . . . .
H17 H 0.213667 0.497327 0.808239 0.066 Uiso 1 1 calc R U . . .
C52 C 0.6680(3) 0.7486(2) 0.9730(2) 0.0601(11) Uani 1 1 d . . . . .
H52 H 0.670396 0.772312 0.920739 0.072 Uiso 1 1 calc R U . . .
C48 C 0.5656(4) 0.6804(2) 1.0817(2) 0.0627(11) Uani 1 1 d . . . . .
H48 H 0.498444 0.657508 1.103319 0.075 Uiso 1 1 calc R U . . .
C29 C 0.3288(3) 0.7333(2) 0.3974(2) 0.0574(10) Uani 1 1 d . . . . .
H29 H 0.282936 0.691652 0.424586 0.069 Uiso 1 1 calc R U . . .
C35 C 0.1991(3) 0.9293(2) 0.4727(2) 0.0543(10) Uani 1 1 d . . . . .
H35 H 0.189037 0.886413 0.429203 0.065 Uiso 1 1 calc R U . . .
C56 C 0.4373(3) 0.9772(2) 0.8948(2) 0.0537(10) Uani 1 1 d . . . . .
H56 H 0.504650 0.966762 0.920975 0.064 Uiso 1 1 calc R U . . .
C53 C 0.1601(3) 0.8993(3) 0.8097(2) 0.0545(10) Uani 1 1 d . . . . .
H53 H 0.097778 0.933836 0.808183 0.065 Uiso 1 1 calc R U . . .
C32 C 0.2261(3) 1.0571(3) 0.6001(3) 0.0647(11) Uani 1 1 d . . . . .
H32 H 0.234796 1.100071 0.643618 0.078 Uiso 1 1 calc R U . . .
C13 C 0.0524(3) 0.4590(3) 0.6486(2) 0.0619(11) Uani 1 1 d . . . . .
H13 H 0.051067 0.463320 0.591312 0.074 Uiso 1 1 calc R U . . .
C7 C 0.2537(3) 0.4766(2) 0.4911(2) 0.0615(11) Uani 1 1 d . . . . .
H7 H 0.238739 0.535494 0.479681 0.074 Uiso 1 1 calc R U . . .
C16 C 0.0543(4) 0.4453(3) 0.8170(3) 0.0719(13) Uani 1 1 d . . . . .
H16 H 0.054751 0.441499 0.874277 0.086 Uiso 1 1 calc R U . . .
C33 C 0.1523(3) 1.0696(3) 0.5364(3) 0.0673(12) Uani 1 1 d . . . . .
H33 H 0.112474 1.121477 0.536243 0.081 Uiso 1 1 calc R U . . .
C10 C 0.2942(3) 0.3018(3) 0.5222(3) 0.0696(12) Uani 1 1 d . . . . .
H10 H 0.308142 0.242689 0.533350 0.084 Uiso 1 1 calc R U . . .
C15 C -0.0399(4) 0.4172(3) 0.7718(3) 0.0776(13) Uani 1 1 d . . . . .
H15 H -0.102518 0.392682 0.798366 0.093 Uiso 1 1 calc R U . . .
C61 C 0.0107(3) 0.6914(3) 0.8227(2) 0.0663(11) Uani 1 1 d . . . . .
H61 H 0.069073 0.661819 0.845845 0.080 Uiso 1 1 calc R U . . .
C26 C 0.4584(4) 0.8555(3) 0.3141(3) 0.0769(13) Uani 1 1 d . . . . .
H26 H 0.501445 0.897863 0.285679 0.092 Uiso 1 1 calc R U . . .
C34 C 0.1377(3) 1.0057(3) 0.4735(3) 0.0676(12) Uani 1 1 d . . . . .
H34 H 0.086531 1.013314 0.431028 0.081 Uiso 1 1 calc R U . . .
C28 C 0.3509(4) 0.7172(3) 0.3140(3) 0.0764(13) Uani 1 1 d . . . . .
H28 H 0.320401 0.665314 0.286050 0.092 Uiso 1 1 calc R U . . .
C51 C 0.7660(4) 0.7434(3) 1.0178(3) 0.0771(13) Uani 1 1 d . . . . .
H51 H 0.834178 0.764140 0.996281 0.093 Uiso 1 1 calc R U . . .
C46 C 0.3577(4) 0.5851(3) 0.9757(2) 0.0677(12) Uani 1 1 d . . . . .
H46 H 0.422404 0.557250 0.960048 0.081 Uiso 1 1 calc R U . . .
C8 C 0.2622(4) 0.4133(3) 0.4266(3) 0.0748(13) Uani 1 1 d . . . . .
H8 H 0.253696 0.430194 0.372234 0.090 Uiso 1 1 calc R U . . .
C14 C -0.0423(3) 0.4252(3) 0.6882(3) 0.0765(13) Uani 1 1 d . . . . .
H14 H -0.107197 0.407984 0.657762 0.092 Uiso 1 1 calc R U . . .
C57 C -0.0567(4) 0.8157(3) 0.7568(3) 0.0854(14) Uani 1 1 d . . . . .
H57 H -0.044428 0.871708 0.734131 0.102 Uiso 1 1 calc R U . . .
C42 C 0.2600(4) 0.7179(3) 1.0033(2) 0.0741(13) Uani 1 1 d . . . . .
H42 H 0.258007 0.780377 1.006308 0.089 Uiso 1 1 calc R U . . .
C9 C 0.2833(4) 0.3253(3) 0.4419(3) 0.0786(13) Uani 1 1 d . . . . .
H9 H 0.289862 0.282804 0.398470 0.094 Uiso 1 1 calc R U . . .
C27 C 0.4172(4) 0.7777(3) 0.2733(3) 0.0831(14) Uani 1 1 d . . . . .
H27 H 0.434514 0.766267 0.218015 0.100 Uiso 1 1 calc R U . . .
C63 C -0.1823(4) 0.6926(4) 0.7876(3) 0.0952(17) Uani 1 1 d . . . . .
H63 H -0.254367 0.665389 0.787036 0.114 Uiso 1 1 calc R U . . .
C55 C 0.4014(3) 1.0599(3) 0.8842(2) 0.0673(12) Uani 1 1 d . . . . .
H55 H 0.443046 1.112247 0.901688 0.081 Uiso 1 1 calc R U . . .
C44 C 0.1686(5) 0.5733(4) 1.0200(3) 0.0993(17) Uani 1 1 d . . . . .
H44 H 0.105276 0.537907 1.033703 0.119 Uiso 1 1 calc R U . . .
C45 C 0.2629(5) 0.5333(3) 0.9963(3) 0.0914(16) Uani 1 1 d . . . . .
H45 H 0.263970 0.470807 0.993947 0.110 Uiso 1 1 calc R U . . .
C49 C 0.6638(5) 0.6756(3) 1.1266(3) 0.0852(15) Uani 1 1 d . . . . .
H49 H 0.662669 0.650810 1.178419 0.102 Uiso 1 1 calc R U . . .
C50 C 0.7621(5) 0.7074(3) 1.0945(3) 0.0892(16) Uani 1 1 d . . . . .
H50 H 0.828045 0.704785 1.125144 0.107 Uiso 1 1 calc R U . . .
C62 C -0.0955(4) 0.6508(3) 0.8205(3) 0.0853(14) Uani 1 1 d . . . . .
H62 H -0.108027 0.594100 0.841752 0.102 Uiso 1 1 calc R U . . .
C43 C 0.1656(4) 0.6646(4) 1.0240(3) 0.1018(18) Uani 1 1 d . . . . .
H43 H 0.100643 0.691482 1.040541 0.122 Uiso 1 1 calc R U . . .
C58 C -0.1626(4) 0.7745(4) 0.7556(3) 0.1035(18) Uani 1 1 d . . . . .
H58 H -0.221587 0.803265 0.732397 0.124 Uiso 1 1 calc R U . . .
C65 C 0.0842(6) 0.8916(5) 1.1907(5) 0.132(2) Uani 1 1 d . U . . .
C66 C 0.0441(6) 0.8977(5) 1.1123(5) 0.142(2) Uani 1 1 d . U . . .
H66 H -0.026621 0.872044 1.097610 0.171 Uiso 1 1 calc R U . . .
C70 C 0.1831(6) 0.9301(5) 1.2120(5) 0.147(2) Uani 1 1 d . U . . .
H70 H 0.211017 0.926009 1.265541 0.176 Uiso 1 1 calc R U . . .
C69 C 0.2444(7) 0.9761(6) 1.1548(5) 0.170(3) Uani 1 1 d . U . . .
H69 H 0.314570 1.001793 1.170848 0.204 Uiso 1 1 calc R U . . .
C67 C 0.1097(7) 0.9431(6) 1.0528(5) 0.173(3) Uani 1 1 d . U . . .
H67 H 0.084817 0.943338 0.998032 0.208 Uiso 1 1 calc R U . . .
C68 C 0.2088(7) 0.9863(6) 1.0760(6) 0.172(3) Uani 1 1 d . U . . .
H68 H 0.250361 1.021221 1.039619 0.207 Uiso 1 1 calc R U . . .
C64 C 0.0201(6) 0.8451(5) 1.2548(4) 0.174(3) Uani 1 1 d . U . . .
H64A H -0.007393 0.888864 1.293880 0.261 Uiso 1 1 calc R U . . .
H64B H 0.067699 0.806293 1.282938 0.261 Uiso 1 1 calc R U . . .
H64C H -0.042037 0.809905 1.229464 0.261 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Y1 N3 2.721(4) . ?
Y1 N1 2.295(3) . ?
Y1 N2 2.281(3) . ?
Y1 N5 2.338(3) . ?
Y1 N4 2.382(3) . ?
Y1 C20 2.800(4) . ?
Y1 C21 2.767(4) . ?
Y1 C18 2.779(4) . ?
Y1 C19 2.801(4) . ?
S1 C54 1.750(4) . ?
S1 C55 1.688(5) . ?
N3 C21 1.394(4) . ?
N3 C18 1.401(4) . ?
N3 C22 1.475(4) . ?
N1 C4 1.389(4) . ?
N1 C1 1.379(4) . ?
N2 C36 1.396(4) . ?
N2 C39 1.371(4) . ?
N5 N6 1.411(4) . ?
N5 C59 1.354(4) . ?
N6 C40 1.288(4) . ?
N4 C60 1.420(4) . ?
N4 C53 1.314(4) . ?
C20 H20 0.9800 . ?
C20 C21 1.372(4) . ?
C20 C19 1.422(4) . ?
C21 C23 1.523(4) . ?
C18 C19 1.366(4) . ?
C18 C5 1.527(4) . ?
C4 C5 1.526(5) . ?
C4 C3 1.369(4) . ?
C36 C23 1.527(4) . ?
C36 C37 1.365(4) . ?
C19 H19 0.9800 . ?
C5 C12 1.556(4) . ?
C5 C6 1.537(5) . ?
C23 C30 1.553(4) . ?
C23 C24 1.542(5) . ?
C59 C54 1.422(5) . ?
C59 C56 1.434(5) . ?
C12 C17 1.372(5) . ?
C12 C13 1.383(5) . ?
C37 H37 0.9300 . ?
C37 C38 1.385(5) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C40 C47 1.484(5) . ?
C40 C41 1.484(5) . ?
C30 C31 1.386(5) . ?
C30 C35 1.384(4) . ?
C54 C53 1.386(5) . ?
C1 H1 0.9300 . ?
C1 C2 1.366(5) . ?
C39 H39 0.9300 . ?
C39 C38 1.369(4) . ?
C47 C52 1.396(5) . ?
C47 C48 1.384(5) . ?
C3 H3 0.9300 . ?
C3 C2 1.397(5) . ?
C38 H38 0.9300 . ?
C24 C25 1.391(4) . ?
C24 C29 1.374(5) . ?
C60 C61 1.361(5) . ?
C60 C57 1.387(5) . ?
C31 H31 0.9300 . ?
C31 C32 1.387(5) . ?
C6 C11 1.395(5) . ?
C6 C7 1.370(5) . ?
C2 H2 0.9300 . ?
C41 C46 1.388(5) . ?
C41 C42 1.382(5) . ?
C25 H25 0.9300 . ?
C25 C26 1.384(5) . ?
C11 H11 0.9300 . ?
C11 C10 1.374(5) . ?
C17 H17 0.9300 . ?
C17 C16 1.390(5) . ?
C52 H52 0.9300 . ?
C52 C51 1.379(5) . ?
C48 H48 0.9300 . ?
C48 C49 1.381(6) . ?
C29 H29 0.9300 . ?
C29 C28 1.389(5) . ?
C35 H35 0.9300 . ?
C35 C34 1.388(5) . ?
C56 H56 0.9300 . ?
C56 C55 1.343(5) . ?
C53 H53 0.9300 . ?
C32 H32 0.9300 . ?
C32 C33 1.373(5) . ?
C13 H13 0.9300 . ?
C13 C14 1.386(5) . ?
C7 H7 0.9300 . ?
C7 C8 1.382(5) . ?
C16 H16 0.9300 . ?
C16 C15 1.369(5) . ?
C33 H33 0.9300 . ?
C33 C34 1.362(5) . ?
C10 H10 0.9300 . ?
C10 C9 1.364(6) . ?
C15 H15 0.9300 . ?
C15 C14 1.362(6) . ?
C61 H61 0.9300 . ?
C61 C62 1.372(5) . ?
C26 H26 0.9300 . ?
C26 C27 1.368(6) . ?
C34 H34 0.9300 . ?
C28 H28 0.9300 . ?
C28 C27 1.360(5) . ?
C51 H51 0.9300 . ?
C51 C50 1.372(6) . ?
C46 H46 0.9300 . ?
C46 C45 1.384(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.381(5) . ?
C14 H14 0.9300 . ?
C57 H57 0.9300 . ?
C57 C58 1.373(6) . ?
C42 H42 0.9300 . ?
C42 C43 1.392(6) . ?
C9 H9 0.9300 . ?
C27 H27 0.9300 . ?
C63 H63 0.9300 . ?
C63 C62 1.356(6) . ?
C63 C58 1.353(7) . ?
C55 H55 0.9300 . ?
C44 H44 0.9300 . ?
C44 C45 1.356(6) . ?
C44 C43 1.360(7) . ?
C45 H45 0.9300 . ?
C49 H49 0.9300 . ?
C49 C50 1.356(6) . ?
C50 H50 0.9300 . ?
C62 H62 0.9300 . ?
C43 H43 0.9300 . ?
C58 H58 0.9300 . ?
C65 C66 1.359(8) . ?
C65 C70 1.318(8) . ?
C65 C64 1.467(8) . ?
C66 H66 0.9300 . ?
C66 C67 1.416(9) . ?
C70 H70 0.9300 . ?
C70 C69 1.367(9) . ?
C69 H69 0.9300 . ?
C69 C68 1.356(9) . ?
C67 H67 0.9300 . ?
C67 C68 1.354(9) . ?
C68 H68 0.9300 . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 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 Y1 C20 47.63(10) . . ?
N3 Y1 C21 29.42(9) . . ?
N3 Y1 C18 29.49(8) . . ?
N3 Y1 C19 47.47(10) . . ?
N1 Y1 N3 72.70(9) . . ?
N1 Y1 N5 99.58(11) . . ?
N1 Y1 N4 132.84(10) . . ?
N1 Y1 C20 112.12(10) . . ?
N1 Y1 C21 102.11(9) . . ?
N1 Y1 C18 64.30(11) . . ?
N1 Y1 C19 88.66(12) . . ?
N2 Y1 N3 73.29(10) . . ?
N2 Y1 N1 104.86(12) . . ?
N2 Y1 N5 89.03(12) . . ?
N2 Y1 N4 121.85(12) . . ?
N2 Y1 C20 88.13(12) . . ?
N2 Y1 C21 64.07(10) . . ?
N2 Y1 C18 102.78(11) . . ?
N2 Y1 C19 111.86(12) . . ?
N5 Y1 N3 157.58(9) . . ?
N5 Y1 N4 76.62(11) . . ?
N5 Y1 C20 147.82(10) . . ?
N5 Y1 C21 148.93(10) . . ?
N5 Y1 C18 161.84(9) . . ?
N5 Y1 C19 154.91(10) . . ?
N4 Y1 N3 124.31(9) . . ?
N4 Y1 C20 77.80(12) . . ?
N4 Y1 C21 103.61(10) . . ?
N4 Y1 C18 107.58(11) . . ?
N4 Y1 C19 80.42(12) . . ?
C20 Y1 C19 29.42(9) . . ?
C21 Y1 C20 28.54(9) . . ?
C21 Y1 C18 48.49(10) . . ?
C21 Y1 C19 47.82(10) . . ?
C18 Y1 C20 47.92(10) . . ?
C18 Y1 C19 28.33(9) . . ?
C55 S1 C54 91.16(19) . . ?
C21 N3 Y1 77.08(17) . . ?
C21 N3 C18 109.1(3) . . ?
C21 N3 C22 124.9(3) . . ?
C18 N3 Y1 77.54(17) . . ?
C18 N3 C22 126.0(3) . . ?
C22 N3 Y1 113.71(19) . . ?
C4 N1 Y1 129.8(2) . . ?
C1 N1 Y1 120.6(2) . . ?
C1 N1 C4 105.4(3) . . ?
C36 N2 Y1 130.9(2) . . ?
C39 N2 Y1 122.7(2) . . ?
C39 N2 C36 105.4(3) . . ?
N6 N5 Y1 129.3(2) . . ?
C59 N5 Y1 109.2(2) . . ?
C59 N5 N6 109.7(3) . . ?
C40 N6 N5 117.4(3) . . ?
C60 N4 Y1 127.5(2) . . ?
C53 N4 Y1 112.3(2) . . ?
C53 N4 C60 118.0(3) . . ?
Y1 C20 H20 125.6 . . ?
C21 C20 Y1 74.4(2) . . ?
C21 C20 H20 125.6 . . ?
C21 C20 C19 107.7(3) . . ?
C19 C20 Y1 75.33(18) . . ?
C19 C20 H20 125.6 . . ?
N3 C21 Y1 73.49(16) . . ?
N3 C21 C23 122.9(3) . . ?
C20 C21 Y1 77.09(19) . . ?
C20 C21 N3 107.5(3) . . ?
C20 C21 C23 129.5(3) . . ?
C23 C21 Y1 112.85(19) . . ?
N3 C18 Y1 72.98(17) . . ?
N3 C18 C5 122.5(3) . . ?
C19 C18 Y1 76.7(2) . . ?
C19 C18 N3 107.0(3) . . ?
C19 C18 C5 130.4(3) . . ?
C5 C18 Y1 111.9(2) . . ?
N1 C4 C5 118.2(3) . . ?
C3 C4 N1 109.8(3) . . ?
C3 C4 C5 131.7(3) . . ?
N2 C36 C23 117.5(3) . . ?
C37 C36 N2 109.4(3) . . ?
C37 C36 C23 132.9(3) . . ?
Y1 C19 H19 125.2 . . ?
C20 C19 Y1 75.25(19) . . ?
C20 C19 H19 125.2 . . ?
C18 C19 Y1 74.9(2) . . ?
C18 C19 C20 108.7(3) . . ?
C18 C19 H19 125.2 . . ?
C18 C5 C12 107.3(3) . . ?
C18 C5 C6 112.4(3) . . ?
C4 C5 C18 106.4(3) . . ?
C4 C5 C12 112.2(3) . . ?
C4 C5 C6 112.3(3) . . ?
C6 C5 C12 106.2(3) . . ?
C21 C23 C36 106.9(3) . . ?
C21 C23 C30 107.9(3) . . ?
C21 C23 C24 111.1(3) . . ?
C36 C23 C30 109.6(3) . . ?
C36 C23 C24 113.3(3) . . ?
C24 C23 C30 108.0(3) . . ?
N5 C59 C54 122.5(3) . . ?
N5 C59 C56 126.8(3) . . ?
C54 C59 C56 110.7(3) . . ?
C17 C12 C5 121.9(3) . . ?
C17 C12 C13 118.8(3) . . ?
C13 C12 C5 119.3(3) . . ?
C36 C37 H37 126.1 . . ?
C36 C37 C38 107.8(3) . . ?
C38 C37 H37 126.1 . . ?
N3 C22 H22A 109.5 . . ?
N3 C22 H22B 109.5 . . ?
N3 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N6 C40 C47 114.4(3) . . ?
N6 C40 C41 126.7(3) . . ?
C41 C40 C47 118.7(3) . . ?
C31 C30 C23 121.6(3) . . ?
C35 C30 C23 120.3(3) . . ?
C35 C30 C31 118.1(3) . . ?
C59 C54 S1 110.6(3) . . ?
C53 C54 S1 119.8(3) . . ?
C53 C54 C59 127.7(3) . . ?
N1 C1 H1 124.8 . . ?
C2 C1 N1 110.5(3) . . ?
C2 C1 H1 124.8 . . ?
N2 C39 H39 124.7 . . ?
C38 C39 N2 110.5(3) . . ?
C38 C39 H39 124.7 . . ?
C52 C47 C40 119.7(3) . . ?
C48 C47 C40 122.3(4) . . ?
C48 C47 C52 117.8(4) . . ?
C4 C3 H3 126.4 . . ?
C4 C3 C2 107.3(3) . . ?
C2 C3 H3 126.4 . . ?
C37 C38 H38 126.5 . . ?
C39 C38 C37 106.9(3) . . ?
C39 C38 H38 126.5 . . ?
C25 C24 C23 119.1(3) . . ?
C29 C24 C23 123.3(3) . . ?
C29 C24 C25 117.3(3) . . ?
C61 C60 N4 118.6(4) . . ?
C61 C60 C57 117.7(4) . . ?
C57 C60 N4 123.6(4) . . ?
C30 C31 H31 119.8 . . ?
C30 C31 C32 120.4(4) . . ?
C32 C31 H31 119.8 . . ?
C11 C6 C5 118.8(3) . . ?
C7 C6 C5 123.0(3) . . ?
C7 C6 C11 118.0(3) . . ?
C1 C2 C3 107.0(3) . . ?
C1 C2 H2 126.5 . . ?
C3 C2 H2 126.5 . . ?
C46 C41 C40 120.5(4) . . ?
C42 C41 C40 120.9(4) . . ?
C42 C41 C46 118.5(4) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 C24 120.7(4) . . ?
C26 C25 H25 119.7 . . ?
C6 C11 H11 119.7 . . ?
C10 C11 C6 120.6(4) . . ?
C10 C11 H11 119.7 . . ?
C12 C17 H17 119.9 . . ?
C12 C17 C16 120.2(4) . . ?
C16 C17 H17 119.9 . . ?
C47 C52 H52 119.6 . . ?
C51 C52 C47 120.8(4) . . ?
C51 C52 H52 119.6 . . ?
C47 C48 H48 119.4 . . ?
C49 C48 C47 121.2(4) . . ?
C49 C48 H48 119.4 . . ?
C24 C29 H29 119.1 . . ?
C24 C29 C28 121.8(4) . . ?
C28 C29 H29 119.1 . . ?
C30 C35 H35 119.5 . . ?
C30 C35 C34 121.1(4) . . ?
C34 C35 H35 119.5 . . ?
C59 C56 H56 123.6 . . ?
C55 C56 C59 112.7(4) . . ?
C55 C56 H56 123.6 . . ?
N4 C53 C54 124.6(4) . . ?
N4 C53 H53 117.7 . . ?
C54 C53 H53 117.7 . . ?
C31 C32 H32 119.7 . . ?
C33 C32 C31 120.5(4) . . ?
C33 C32 H32 119.7 . . ?
C12 C13 H13 119.5 . . ?
C12 C13 C14 120.9(4) . . ?
C14 C13 H13 119.5 . . ?
C6 C7 H7 119.6 . . ?
C6 C7 C8 120.9(4) . . ?
C8 C7 H7 119.6 . . ?
C17 C16 H16 119.9 . . ?
C15 C16 C17 120.2(4) . . ?
C15 C16 H16 119.9 . . ?
C32 C33 H33 120.1 . . ?
C34 C33 C32 119.7(4) . . ?
C34 C33 H33 120.1 . . ?
C11 C10 H10 119.5 . . ?
C9 C10 C11 121.1(4) . . ?
C9 C10 H10 119.5 . . ?
C16 C15 H15 119.9 . . ?
C14 C15 C16 120.2(4) . . ?
C14 C15 H15 119.9 . . ?
C60 C61 H61 119.4 . . ?
C60 C61 C62 121.2(4) . . ?
C62 C61 H61 119.4 . . ?
C25 C26 H26 119.8 . . ?
C27 C26 C25 120.5(4) . . ?
C27 C26 H26 119.8 . . ?
C35 C34 H34 119.9 . . ?
C33 C34 C35 120.2(4) . . ?
C33 C34 H34 119.9 . . ?
C29 C28 H28 120.1 . . ?
C27 C28 C29 119.8(4) . . ?
C27 C28 H28 120.1 . . ?
C52 C51 H51 120.3 . . ?
C50 C51 C52 119.3(5) . . ?
C50 C51 H51 120.3 . . ?
C41 C46 H46 119.9 . . ?
C45 C46 C41 120.3(4) . . ?
C45 C46 H46 119.9 . . ?
C7 C8 H8 119.7 . . ?
C9 C8 C7 120.7(4) . . ?
C9 C8 H8 119.7 . . ?
C13 C14 H14 120.2 . . ?
C15 C14 C13 119.7(4) . . ?
C15 C14 H14 120.2 . . ?
C60 C57 H57 119.8 . . ?
C58 C57 C60 120.4(5) . . ?
C58 C57 H57 119.8 . . ?
C41 C42 H42 119.8 . . ?
C41 C42 C43 120.4(5) . . ?
C43 C42 H42 119.8 . . ?
C10 C9 C8 118.6(4) . . ?
C10 C9 H9 120.7 . . ?
C8 C9 H9 120.7 . . ?
C26 C27 H27 120.1 . . ?
C28 C27 C26 119.8(4) . . ?
C28 C27 H27 120.1 . . ?
C62 C63 H63 120.4 . . ?
C58 C63 H63 120.4 . . ?
C58 C63 C62 119.1(5) . . ?
S1 C55 H55 122.6 . . ?
C56 C55 S1 114.8(3) . . ?
C56 C55 H55 122.6 . . ?
C45 C44 H44 119.7 . . ?
C45 C44 C43 120.6(5) . . ?
C43 C44 H44 119.7 . . ?
C46 C45 H45 119.8 . . ?
C44 C45 C46 120.4(5) . . ?
C44 C45 H45 119.8 . . ?
C48 C49 H49 120.2 . . ?
C50 C49 C48 119.5(5) . . ?
C50 C49 H49 120.2 . . ?
C51 C50 H50 119.4 . . ?
C49 C50 C51 121.3(5) . . ?
C49 C50 H50 119.4 . . ?
C61 C62 H62 119.7 . . ?
C63 C62 C61 120.7(5) . . ?
C63 C62 H62 119.7 . . ?
C42 C43 H43 120.0 . . ?
C44 C43 C42 119.9(5) . . ?
C44 C43 H43 120.0 . . ?
C57 C58 H58 119.6 . . ?
C63 C58 C57 120.9(5) . . ?
C63 C58 H58 119.6 . . ?
C66 C65 C64 122.5(8) . . ?
C70 C65 C66 119.8(8) . . ?
C70 C65 C64 117.7(8) . . ?
C65 C66 H66 119.9 . . ?
C65 C66 C67 120.2(8) . . ?
C67 C66 H66 119.9 . . ?
C65 C70 H70 120.2 . . ?
C65 C70 C69 119.6(9) . . ?
C69 C70 H70 120.2 . . ?
C70 C69 H69 118.1 . . ?
C68 C69 C70 123.7(9) . . ?
C68 C69 H69 118.1 . . ?
C66 C67 H67 120.2 . . ?
C68 C67 C66 119.7(9) . . ?
C68 C67 H67 120.2 . . ?
C69 C68 H68 121.6 . . ?
C67 C68 C69 116.8(10) . . ?
C67 C68 H68 121.6 . . ?
C65 C64 H64A 109.5 . . ?
C65 C64 H64B 109.5 . . ?
C65 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 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 N3 C21 C20 -70.3(2) . . . . ?
Y1 N3 C21 C23 106.9(3) . . . . ?
Y1 N3 C18 C19 69.9(2) . . . . ?
Y1 N3 C18 C5 -105.5(3) . . . . ?
Y1 N1 C4 C5 -18.2(4) . . . . ?
Y1 N1 C4 C3 156.6(2) . . . . ?
Y1 N1 C1 C2 -159.3(2) . . . . ?
Y1 N2 C36 C23 16.0(4) . . . . ?
Y1 N2 C36 C37 -168.6(2) . . . . ?
Y1 N2 C39 C38 169.9(2) . . . . ?
Y1 N5 N6 C40 -82.1(3) . . . . ?
Y1 N5 C59 C54 42.1(4) . . . . ?
Y1 N5 C59 C56 -141.7(3) . . . . ?
Y1 N4 C60 C61 55.7(4) . . . . ?
Y1 N4 C60 C57 -122.1(4) . . . . ?
Y1 N4 C53 C54 -27.2(4) . . . . ?
Y1 C20 C21 N3 67.8(2) . . . . ?
Y1 C20 C21 C23 -109.1(3) . . . . ?
Y1 C20 C19 C18 -68.1(2) . . . . ?
Y1 C21 C23 C36 28.4(3) . . . . ?
Y1 C21 C23 C30 -89.3(3) . . . . ?
Y1 C21 C23 C24 152.4(2) . . . . ?
Y1 C18 C19 C20 68.3(2) . . . . ?
Y1 C18 C5 C4 -30.8(3) . . . . ?
Y1 C18 C5 C12 89.5(3) . . . . ?
Y1 C18 C5 C6 -154.1(2) . . . . ?
S1 C54 C53 N4 173.5(3) . . . . ?
N3 C21 C23 C36 -56.2(4) . . . . ?
N3 C21 C23 C30 -173.9(3) . . . . ?
N3 C21 C23 C24 67.8(4) . . . . ?
N3 C18 C19 Y1 -67.3(2) . . . . ?
N3 C18 C19 C20 1.1(4) . . . . ?
N3 C18 C5 C4 52.4(4) . . . . ?
N3 C18 C5 C12 172.8(3) . . . . ?
N3 C18 C5 C6 -70.9(4) . . . . ?
N1 C4 C5 C18 32.6(4) . . . . ?
N1 C4 C5 C12 -84.5(3) . . . . ?
N1 C4 C5 C6 156.0(3) . . . . ?
N1 C4 C3 C2 0.1(4) . . . . ?
N1 C1 C2 C3 0.3(4) . . . . ?
N2 C36 C23 C21 -29.3(4) . . . . ?
N2 C36 C23 C30 87.4(3) . . . . ?
N2 C36 C23 C24 -151.9(3) . . . . ?
N2 C36 C37 C38 0.0(4) . . . . ?
N2 C39 C38 C37 -0.1(4) . . . . ?
N5 N6 C40 C47 177.4(3) . . . . ?
N5 N6 C40 C41 -6.5(5) . . . . ?
N5 C59 C54 S1 178.7(3) . . . . ?
N5 C59 C54 C53 14.5(6) . . . . ?
N5 C59 C56 C55 -178.6(3) . . . . ?
N6 N5 C59 C54 -171.0(3) . . . . ?
N6 N5 C59 C56 5.2(5) . . . . ?
N6 C40 C47 C52 -23.3(5) . . . . ?
N6 C40 C47 C48 152.2(3) . . . . ?
N6 C40 C41 C46 132.2(4) . . . . ?
N6 C40 C41 C42 -52.0(5) . . . . ?
N4 C60 C61 C62 -178.8(4) . . . . ?
N4 C60 C57 C58 179.1(4) . . . . ?
C20 C21 C23 C36 120.3(4) . . . . ?
C20 C21 C23 C30 2.6(5) . . . . ?
C20 C21 C23 C24 -115.7(4) . . . . ?
C21 N3 C18 Y1 -71.4(2) . . . . ?
C21 N3 C18 C19 -1.5(3) . . . . ?
C21 N3 C18 C5 -176.9(3) . . . . ?
C21 C20 C19 Y1 67.9(2) . . . . ?
C21 C20 C19 C18 -0.2(4) . . . . ?
C21 C23 C30 C31 96.1(3) . . . . ?
C21 C23 C30 C35 -85.4(4) . . . . ?
C21 C23 C24 C25 -179.6(3) . . . . ?
C21 C23 C24 C29 6.5(5) . . . . ?
C18 N3 C21 Y1 71.7(2) . . . . ?
C18 N3 C21 C20 1.4(3) . . . . ?
C18 N3 C21 C23 178.6(3) . . . . ?
C18 C5 C12 C17 -107.1(4) . . . . ?
C18 C5 C12 C13 75.3(4) . . . . ?
C18 C5 C6 C11 -179.3(3) . . . . ?
C18 C5 C6 C7 -3.8(5) . . . . ?
C4 N1 C1 C2 -0.2(4) . . . . ?
C4 C5 C12 C17 9.4(4) . . . . ?
C4 C5 C12 C13 -168.2(3) . . . . ?
C4 C5 C6 C11 60.8(4) . . . . ?
C4 C5 C6 C7 -123.7(4) . . . . ?
C4 C3 C2 C1 -0.2(4) . . . . ?
C36 N2 C39 C38 0.1(4) . . . . ?
C36 C23 C30 C31 -19.9(4) . . . . ?
C36 C23 C30 C35 158.6(3) . . . . ?
C36 C23 C24 C25 -59.4(4) . . . . ?
C36 C23 C24 C29 126.7(3) . . . . ?
C36 C37 C38 C39 0.1(4) . . . . ?
C19 C20 C21 Y1 -68.6(2) . . . . ?
C19 C20 C21 N3 -0.8(4) . . . . ?
C19 C20 C21 C23 -177.7(3) . . . . ?
C19 C18 C5 C4 -121.7(4) . . . . ?
C19 C18 C5 C12 -1.4(5) . . . . ?
C19 C18 C5 C6 115.0(4) . . . . ?
C5 C18 C19 Y1 107.6(3) . . . . ?
C5 C18 C19 C20 175.9(3) . . . . ?
C5 C4 C3 C2 174.0(3) . . . . ?
C5 C12 C17 C16 -177.7(3) . . . . ?
C5 C12 C13 C14 177.9(3) . . . . ?
C5 C6 C11 C10 178.8(3) . . . . ?
C5 C6 C7 C8 -178.0(3) . . . . ?
C23 C36 C37 C38 174.4(3) . . . . ?
C23 C30 C31 C32 178.1(3) . . . . ?
C23 C30 C35 C34 -178.2(3) . . . . ?
C23 C24 C25 C26 -177.0(3) . . . . ?
C23 C24 C29 C28 176.9(3) . . . . ?
C59 N5 N6 C40 139.7(3) . . . . ?
C59 C54 C53 N4 -23.6(6) . . . . ?
C59 C56 C55 S1 1.3(4) . . . . ?
C12 C5 C6 C11 -62.2(4) . . . . ?
C12 C5 C6 C7 113.3(4) . . . . ?
C12 C17 C16 C15 1.1(6) . . . . ?
C12 C13 C14 C15 -1.2(6) . . . . ?
C37 C36 C23 C21 156.7(3) . . . . ?
C37 C36 C23 C30 -86.7(4) . . . . ?
C37 C36 C23 C24 34.1(5) . . . . ?
C22 N3 C21 Y1 -110.1(3) . . . . ?
C22 N3 C21 C20 179.7(3) . . . . ?
C22 N3 C21 C23 -3.2(5) . . . . ?
C22 N3 C18 Y1 110.4(3) . . . . ?
C22 N3 C18 C19 -179.7(3) . . . . ?
C22 N3 C18 C5 4.9(5) . . . . ?
C40 C47 C52 C51 173.0(3) . . . . ?
C40 C47 C48 C49 -172.7(3) . . . . ?
C40 C41 C46 C45 177.1(4) . . . . ?
C40 C41 C42 C43 -176.9(4) . . . . ?
C30 C23 C24 C25 62.2(4) . . . . ?
C30 C23 C24 C29 -111.7(4) . . . . ?
C30 C31 C32 C33 -0.4(5) . . . . ?
C30 C35 C34 C33 0.6(6) . . . . ?
C54 S1 C55 C56 -0.1(3) . . . . ?
C54 C59 C56 C55 -2.0(4) . . . . ?
C1 N1 C4 C5 -174.8(3) . . . . ?
C1 N1 C4 C3 0.1(4) . . . . ?
C39 N2 C36 C23 -175.4(3) . . . . ?
C39 N2 C36 C37 0.0(3) . . . . ?
C47 C40 C41 C46 -51.8(5) . . . . ?
C47 C40 C41 C42 124.0(4) . . . . ?
C47 C52 C51 C50 0.7(6) . . . . ?
C47 C48 C49 C50 -1.3(6) . . . . ?
C3 C4 C5 C18 -140.9(4) . . . . ?
C3 C4 C5 C12 102.1(4) . . . . ?
C3 C4 C5 C6 -17.5(5) . . . . ?
C24 C23 C30 C31 -143.8(3) . . . . ?
C24 C23 C30 C35 34.8(4) . . . . ?
C24 C25 C26 C27 0.1(6) . . . . ?
C24 C29 C28 C27 -0.4(6) . . . . ?
C60 N4 C53 C54 168.6(3) . . . . ?
C60 C61 C62 C63 -0.4(7) . . . . ?
C60 C57 C58 C63 -0.6(8) . . . . ?
C31 C30 C35 C34 0.4(5) . . . . ?
C31 C32 C33 C34 1.4(6) . . . . ?
C6 C5 C12 C17 132.5(3) . . . . ?
C6 C5 C12 C13 -45.1(4) . . . . ?
C6 C11 C10 C9 -1.8(6) . . . . ?
C6 C7 C8 C9 0.6(7) . . . . ?
C41 C40 C47 C52 160.3(3) . . . . ?
C41 C40 C47 C48 -24.3(5) . . . . ?
C41 C46 C45 C44 -0.7(7) . . . . ?
C41 C42 C43 C44 0.3(7) . . . . ?
C25 C24 C29 C28 2.9(6) . . . . ?
C25 C26 C27 C28 2.5(7) . . . . ?
C11 C6 C7 C8 -2.5(6) . . . . ?
C11 C10 C9 C8 -0.2(7) . . . . ?
C17 C12 C13 C14 0.2(6) . . . . ?
C17 C16 C15 C14 -2.1(7) . . . . ?
C52 C47 C48 C49 2.9(6) . . . . ?
C52 C51 C50 C49 1.0(7) . . . . ?
C48 C47 C52 C51 -2.6(5) . . . . ?
C48 C49 C50 C51 -0.7(7) . . . . ?
C29 C24 C25 C26 -2.7(5) . . . . ?
C29 C28 C27 C26 -2.3(7) . . . . ?
C35 C30 C31 C32 -0.5(5) . . . . ?
C56 C59 C54 S1 1.9(4) . . . . ?
C56 C59 C54 C53 -162.3(3) . . . . ?
C53 N4 C60 C61 -142.9(4) . . . . ?
C53 N4 C60 C57 39.4(5) . . . . ?
C32 C33 C34 C35 -1.5(6) . . . . ?
C13 C12 C17 C16 -0.1(5) . . . . ?
C7 C6 C11 C10 3.1(6) . . . . ?
C7 C8 C9 C10 0.8(7) . . . . ?
C16 C15 C14 C13 2.1(7) . . . . ?
C61 C60 C57 C58 1.3(6) . . . . ?
C46 C41 C42 C43 -1.0(6) . . . . ?
C57 C60 C61 C62 -0.8(6) . . . . ?
C42 C41 C46 C45 1.2(6) . . . . ?
C55 S1 C54 C59 -1.0(3) . . . . ?
C55 S1 C54 C53 164.6(3) . . . . ?
C45 C44 C43 C42 0.3(8) . . . . ?
C62 C63 C58 C57 -0.7(8) . . . . ?
C43 C44 C45 C46 -0.1(8) . . . . ?
C58 C63 C62 C61 1.1(8) . . . . ?
C65 C66 C67 C68 -5.0(12) . . . . ?
C65 C70 C69 C68 1.1(13) . . . . ?
C66 C65 C70 C69 0.1(11) . . . . ?
C66 C67 C68 C69 6.0(12) . . . . ?
C70 C65 C66 C67 1.8(11) . . . . ?
C70 C69 C68 C67 -4.2(13) . . . . ?
C64 C65 C66 C67 -179.8(7) . . . . ?
C64 C65 C70 C69 -178.3(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_2g
_database_code_depnum_ccdc_archive 'CCDC 2192993'
loop_
_audit_author_name
_audit_author_address
'Dianjun Guo'
;Anhui Normal University
China
;
_audit_update_record             
;
2022-08-13 deposited with the CCDC.	2023-07-19 downloaded from the CCDC.
;
_audit_creation_date             2022-04-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C66 H53 N6 Y'
_chemical_formula_sum            'C66 H53 N6 Y'
_chemical_formula_weight         1019.05
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.6440(9)
_cell_length_b                   19.4671(14)
_cell_length_c                   24.5847(18)
_cell_angle_alpha                90
_cell_angle_beta                 99.3820(10)
_cell_angle_gamma                90
_cell_volume                     5970.4(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8146
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      20.453
_cell_measurement_theta_min      2.216
_shelx_estimated_absorpt_T_max   0.822
_shelx_estimated_absorpt_T_min   0.807
_exptl_absorpt_coefficient_mu    1.019
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5286
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0945 before and 0.0606 after correction.
The Ratio of minimum to maximum transmission is 0.7090.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light black'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.134
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2120
_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  0.1208
_diffrn_reflns_av_unetI/netI     0.1150
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            69175
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.479
_diffrn_reflns_theta_min         1.341
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6749
_reflns_number_total             13546
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.298
_refine_diff_density_min         -0.272
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.967
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     660
_refine_ls_number_reflns         13546
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1358
_refine_ls_R_factor_gt           0.0565
_refine_ls_restrained_S_all      0.967
_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)+(0.0517P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1067
_refine_ls_wR_factor_ref         0.1275
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C20(H20), C19(H19)
2.b Aromatic/amide H refined with riding coordinates:
 C39(H39), C3(H3), C17(H17), C2(H2), C37(H37), C38(H38), C48(H48), C56(H56),
 C13(H13), C59(H59), C52(H52), C31(H31), C11(H11), C1(H1), C7(H7), C14(H14),
 C15(H15), C34(H34), C57(H57), C35(H35), C29(H29), C58(H58), C33(H33), C32(H32),
  C51(H51), C10(H10), C46(H46), C16(H16), C65(H65), C42(H42), C61(H61),
 C25(H25), C49(H49), C45(H45), C64(H64), C44(H44), C9(H9), C62(H62), C43(H43),
 C63(H63), C50(H50), C8(H8), C26(H26), C27(H27), C28(H28)
2.c Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C66(H66A,H66B,H66C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Y1 Y 0.30252(2) 0.43272(2) 0.68590(2) 0.04183(11) Uani 1 1 d . . . . .
N1 N 0.43768(19) 0.37967(12) 0.65211(10) 0.0457(6) Uani 1 1 d . . . . .
N2 N 0.19997(19) 0.34540(13) 0.71524(11) 0.0497(7) Uani 1 1 d . . . . .
N3 N 0.42507(18) 0.36778(11) 0.77264(9) 0.0387(6) Uani 1 1 d . . . . .
N5 N 0.21608(19) 0.45081(12) 0.59772(10) 0.0475(7) Uani 1 1 d . . . . .
N4 N 0.29702(19) 0.55407(12) 0.67150(11) 0.0513(7) Uani 1 1 d . . . . .
C4 C 0.5447(2) 0.37003(14) 0.67459(12) 0.0411(7) Uani 1 1 d . . . . .
N6 N 0.1492(2) 0.39774(13) 0.57060(10) 0.0515(7) Uani 1 1 d . . . . .
C12 C 0.6254(2) 0.48214(15) 0.71593(14) 0.0455(8) Uani 1 1 d . . . . .
C21 C 0.3460(2) 0.39728(16) 0.79831(12) 0.0415(7) Uani 1 1 d . . . . .
C18 C 0.4928(2) 0.41987(14) 0.75863(12) 0.0397(7) Uani 1 1 d . . . . .
C5 C 0.5871(2) 0.40838(14) 0.72796(12) 0.0409(7) Uani 1 1 d . . . . .
C23 C 0.2532(2) 0.35768(15) 0.81699(13) 0.0475(8) Uani 1 1 d . . . . .
C36 C 0.1971(2) 0.31831(16) 0.76730(13) 0.0447(8) Uani 1 1 d . . . . .
C20 C 0.3624(2) 0.46699(16) 0.79895(12) 0.0472(8) Uani 1 1 d . . . . .
H20 H 0.325533 0.500384 0.819119 0.057 Uiso 1 1 calc R . . . .
C47 C 0.0031(2) 0.46488(18) 0.59789(14) 0.0535(9) Uani 1 1 d . . . . .
C55 C 0.2709(2) 0.48446(16) 0.56198(14) 0.0486(8) Uani 1 1 d . . . . .
C30 C 0.2936(3) 0.31028(16) 0.86599(13) 0.0530(8) Uani 1 1 d . . . . .
C19 C 0.4532(2) 0.48069(15) 0.77462(12) 0.0444(8) Uani 1 1 d . . . . .
H19 H 0.490210 0.525024 0.775765 0.053 Uiso 1 1 calc R . . . .
C39 C 0.1447(2) 0.29875(16) 0.67912(14) 0.0553(9) Uani 1 1 d . . . . .
H39 H 0.134586 0.302799 0.640926 0.066 Uiso 1 1 calc R . . . .
C54 C 0.3281(3) 0.54688(17) 0.57736(14) 0.0533(9) Uani 1 1 d . . . . .
C3 C 0.5910(3) 0.32618(16) 0.64151(14) 0.0529(9) Uani 1 1 d . . . . .
H3 H 0.662062 0.311735 0.647142 0.063 Uiso 1 1 calc R . . . .
C6 C 0.6802(2) 0.37113(15) 0.76334(15) 0.0519(9) Uani 1 1 d . . . . .
C22 C 0.4382(2) 0.29384(13) 0.76242(12) 0.0459(8) Uani 1 1 d . . . . .
H22A H 0.371424 0.270610 0.763102 0.069 Uiso 1 1 calc GR . . . .
H22B H 0.492180 0.275172 0.790505 0.069 Uiso 1 1 calc GR . . . .
H22C H 0.459413 0.287628 0.726992 0.069 Uiso 1 1 calc GR . . . .
C17 C 0.5903(2) 0.51386(16) 0.66643(15) 0.0573(9) Uani 1 1 d . . . . .
H17 H 0.549590 0.489436 0.637918 0.069 Uiso 1 1 calc R . . . .
C2 C 0.5113(3) 0.30739(16) 0.59785(14) 0.0597(9) Uani 1 1 d . . . . .
H2 H 0.519057 0.277588 0.569205 0.072 Uiso 1 1 calc R . . . .
C37 C 0.1405(2) 0.25803(16) 0.76297(15) 0.0536(9) Uani 1 1 d . . . . .
H37 H 0.127000 0.230317 0.791883 0.064 Uiso 1 1 calc R . . . .
C38 C 0.1070(3) 0.24616(17) 0.70667(16) 0.0613(10) Uani 1 1 d . . . . .
H38 H 0.066439 0.209149 0.691069 0.074 Uiso 1 1 calc R . . . .
C48 C -0.0534(3) 0.4584(2) 0.64099(16) 0.0711(11) Uani 1 1 d . . . . .
H48 H -0.061622 0.415299 0.656133 0.085 Uiso 1 1 calc R . . . .
C56 C 0.2674(3) 0.46268(18) 0.50681(15) 0.0604(9) Uani 1 1 d . . . . .
H56 H 0.224593 0.425282 0.494128 0.072 Uiso 1 1 calc R . . . .
C41 C -0.0222(3) 0.34596(18) 0.55160(14) 0.0596(9) Uani 1 1 d . . . . .
C13 C 0.6876(2) 0.51930(17) 0.75722(15) 0.0588(9) Uani 1 1 d . . . . .
H13 H 0.713299 0.498328 0.790767 0.071 Uiso 1 1 calc R . . . .
C59 C 0.3857(3) 0.57716(18) 0.53887(17) 0.0690(10) Uani 1 1 d . . . . .
H59 H 0.425282 0.616715 0.549076 0.083 Uiso 1 1 calc R . . . .
C40 C 0.0488(3) 0.40402(16) 0.57386(13) 0.0509(8) Uani 1 1 d . . . . .
C52 C 0.0143(3) 0.52940(19) 0.57585(15) 0.0637(10) Uani 1 1 d . . . . .
H52 H 0.052157 0.534448 0.546703 0.076 Uiso 1 1 calc R . . . .
C31 C 0.4002(3) 0.30433(18) 0.88974(13) 0.0598(9) Uani 1 1 d . . . . .
H31 H 0.451129 0.330731 0.875925 0.072 Uiso 1 1 calc R . . . .
C11 C 0.6813(3) 0.35572(18) 0.81774(17) 0.0729(11) Uani 1 1 d . . . . .
H11 H 0.622331 0.366857 0.834172 0.087 Uiso 1 1 calc R . . . .
C1 C 0.4203(3) 0.34070(16) 0.60501(13) 0.0533(8) Uani 1 1 d . . . . .
H1 H 0.355227 0.337561 0.581279 0.064 Uiso 1 1 calc R . . . .
C7 C 0.7721(3) 0.35544(18) 0.74080(18) 0.0746(11) Uani 1 1 d . . . . .
H7 H 0.775424 0.366976 0.704409 0.090 Uiso 1 1 calc R . . . .
C60 C 0.2738(3) 0.59373(16) 0.71711(15) 0.0575(9) Uani 1 1 d . . . . .
C53 C 0.3170(3) 0.58458(16) 0.62717(17) 0.0595(9) Uani 1 1 d . . . . .
C14 C 0.7121(3) 0.58770(18) 0.74901(18) 0.0698(11) Uani 1 1 d . . . . .
H14 H 0.753635 0.612264 0.777144 0.084 Uiso 1 1 calc R . . . .
C24 C 0.1777(3) 0.41123(17) 0.83720(17) 0.0603(9) Uani 1 1 d . . . . .
C15 C 0.6756(3) 0.61891(18) 0.7002(2) 0.0707(11) Uani 1 1 d . . . . .
H15 H 0.691710 0.664845 0.695062 0.085 Uiso 1 1 calc R . . . .
C34 C 0.2517(4) 0.2288(2) 0.93399(17) 0.0864(13) Uani 1 1 d . . . . .
H34 H 0.201189 0.203921 0.949350 0.104 Uiso 1 1 calc R . . . .
C57 C 0.3244(3) 0.4945(2) 0.47155(16) 0.0728(11) Uani 1 1 d . . . . .
H57 H 0.321473 0.477566 0.435962 0.087 Uiso 1 1 calc R . . . .
C35 C 0.2192(3) 0.27236(19) 0.89026(15) 0.0706(11) Uani 1 1 d . . . . .
H35 H 0.146466 0.276679 0.876561 0.085 Uiso 1 1 calc R . . . .
C29 C 0.0814(3) 0.4283(2) 0.8058(2) 0.0829(12) Uani 1 1 d . . . . .
H29 H 0.061411 0.407879 0.771488 0.099 Uiso 1 1 calc R . . . .
C58 C 0.3860(3) 0.5512(2) 0.48785(18) 0.0762(12) Uani 1 1 d . . . . .
H58 H 0.427254 0.571390 0.464190 0.091 Uiso 1 1 calc R . . . .
C33 C 0.3593(4) 0.2223(2) 0.95501(16) 0.0853(13) Uani 1 1 d . . . . .
H33 H 0.381518 0.191959 0.983866 0.102 Uiso 1 1 calc R . . . .
C32 C 0.4334(3) 0.2605(2) 0.93323(15) 0.0766(11) Uani 1 1 d . . . . .
H32 H 0.505810 0.256875 0.947766 0.092 Uiso 1 1 calc R . . . .
C51 C -0.0301(3) 0.5859(2) 0.59660(19) 0.0811(12) Uani 1 1 d . . . . .
H51 H -0.021900 0.629077 0.581581 0.097 Uiso 1 1 calc R . . . .
C10 C 0.7704(4) 0.3233(2) 0.8492(2) 0.1040(17) Uani 1 1 d . . . . .
H10 H 0.770452 0.313562 0.886241 0.125 Uiso 1 1 calc R . . . .
C46 C -0.1328(3) 0.3502(2) 0.54686(16) 0.0810(12) Uani 1 1 d . . . . .
H46 H -0.163958 0.390978 0.555986 0.097 Uiso 1 1 calc R . . . .
C16 C 0.6156(3) 0.58301(17) 0.65863(17) 0.0677(11) Uani 1 1 d . . . . .
H16 H 0.591346 0.604328 0.625061 0.081 Uiso 1 1 calc R . . . .
C65 C 0.3510(3) 0.63345(17) 0.74888(17) 0.0734(11) Uani 1 1 d . . . . .
H65 H 0.418956 0.637644 0.739420 0.088 Uiso 1 1 calc R . . . .
C42 C 0.0219(3) 0.2858(2) 0.53566(16) 0.0824(12) Uani 1 1 d . . . . .
H42 H 0.095735 0.282304 0.537554 0.099 Uiso 1 1 calc R . . . .
C61 C 0.1734(3) 0.58743(18) 0.73136(17) 0.0755(11) Uani 1 1 d . . . . .
H61 H 0.121730 0.560470 0.710085 0.091 Uiso 1 1 calc R . . . .
C25 C 0.2054(4) 0.4420(2) 0.88732(19) 0.0946(14) Uani 1 1 d . . . . .
H25 H 0.270268 0.430868 0.909211 0.114 Uiso 1 1 calc R . . . .
C49 C -0.0986(3) 0.5160(3) 0.66211(19) 0.0910(13) Uani 1 1 d . . . . .
H49 H -0.136460 0.511522 0.691323 0.109 Uiso 1 1 calc R . . . .
C45 C -0.1975(4) 0.2950(3) 0.5288(2) 0.1033(15) Uani 1 1 d . . . . .
H45 H -0.271446 0.298587 0.526421 0.124 Uiso 1 1 calc R . . . .
C64 C 0.3266(5) 0.6664(2) 0.7942(2) 0.1023(15) Uani 1 1 d . . . . .
H64 H 0.378346 0.693182 0.815624 0.123 Uiso 1 1 calc R . . . .
C44 C -0.1531(5) 0.2350(3) 0.5146(2) 0.1157(18) Uani 1 1 d . . . . .
H44 H -0.196839 0.197508 0.503392 0.139 Uiso 1 1 calc R . . . .
C9 C 0.8573(4) 0.3060(2) 0.8250(3) 0.119(2) Uani 1 1 d . . . . .
H9 H 0.915176 0.282761 0.845037 0.142 Uiso 1 1 calc R . . . .
C62 C 0.1495(4) 0.6210(3) 0.7771(2) 0.1087(16) Uani 1 1 d . . . . .
H62 H 0.081718 0.617177 0.786877 0.130 Uiso 1 1 calc R . . . .
C43 C -0.0439(5) 0.2299(2) 0.5166(2) 0.1150(17) Uani 1 1 d . . . . .
H43 H -0.014032 0.189707 0.505469 0.138 Uiso 1 1 calc R . . . .
C63 C 0.2276(6) 0.6606(3) 0.8084(2) 0.1192(19) Uani 1 1 d . . . . .
H63 H 0.212220 0.683415 0.839397 0.143 Uiso 1 1 calc R . . . .
C50 C -0.0864(3) 0.5791(2) 0.6393(2) 0.0928(14) Uani 1 1 d . . . . .
H50 H -0.116740 0.617635 0.653010 0.111 Uiso 1 1 calc R . . . .
C8 C 0.8577(3) 0.3229(2) 0.7724(3) 0.1054(17) Uani 1 1 d . . . . .
H8 H 0.917694 0.312470 0.756526 0.126 Uiso 1 1 calc R . . . .
C66 C 0.3215(4) 0.66226(17) 0.62394(17) 0.0970(14) Uani 1 1 d . . . . .
H66A H 0.274395 0.681839 0.646689 0.145 Uiso 1 1 calc GR . . . .
H66B H 0.299492 0.676619 0.586448 0.145 Uiso 1 1 calc GR . . . .
H66C H 0.393505 0.677510 0.636638 0.145 Uiso 1 1 calc GR . . . .
C26 C 0.1381(6) 0.4899(3) 0.9062(2) 0.133(2) Uani 1 1 d . . . . .
H26 H 0.158056 0.510909 0.940303 0.159 Uiso 1 1 calc R . . . .
C27 C 0.0428(6) 0.5057(3) 0.8744(3) 0.139(2) Uani 1 1 d . . . . .
H27 H -0.002442 0.537575 0.886959 0.167 Uiso 1 1 calc R . . . .
C28 C 0.0130(4) 0.4757(3) 0.8245(3) 0.1178(18) Uani 1 1 d . . . . .
H28 H -0.052378 0.486531 0.802986 0.141 Uiso 1 1 calc R . . . .


_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 N1 2.267(2) . ?
Y1 N2 2.323(2) . ?
Y1 N3 2.733(2) . ?
Y1 N5 2.290(3) . ?
Y1 N4 2.388(2) . ?
Y1 C21 2.814(3) . ?
Y1 C18 2.765(3) . ?
Y1 C20 2.838(3) . ?
Y1 C19 2.811(3) . ?
N1 C4 1.388(3) . ?
N1 C1 1.372(4) . ?
N2 C36 1.390(4) . ?
N2 C39 1.378(4) . ?
N3 C21 1.391(3) . ?
N3 C18 1.406(3) . ?
N3 C22 1.475(3) . ?
N5 N6 1.429(3) . ?
N5 C55 1.371(4) . ?
N4 C60 1.431(4) . ?
N4 C53 1.302(4) . ?
C4 C5 1.529(4) . ?
C4 C3 1.374(4) . ?
N6 C40 1.292(4) . ?
C12 C5 1.559(4) . ?
C12 C17 1.372(4) . ?
C12 C13 1.383(4) . ?
C21 C23 1.535(4) . ?
C21 C20 1.373(4) . ?
C18 C5 1.527(4) . ?
C18 C19 1.368(4) . ?
C5 C6 1.528(4) . ?
C23 C36 1.517(4) . ?
C23 C30 1.537(4) . ?
C23 C24 1.549(4) . ?
C36 C37 1.369(4) . ?
C20 C19 1.404(4) . ?
C47 C48 1.378(4) . ?
C47 C40 1.482(4) . ?
C47 C52 1.384(4) . ?
C55 C54 1.433(4) . ?
C55 C56 1.415(4) . ?
C30 C31 1.384(4) . ?
C30 C35 1.403(4) . ?
C39 C38 1.356(4) . ?
C54 C59 1.414(4) . ?
C54 C53 1.454(5) . ?
C3 C2 1.396(4) . ?
C6 C11 1.369(4) . ?
C6 C7 1.400(4) . ?
C17 C16 1.404(4) . ?
C2 C1 1.356(4) . ?
C37 C38 1.399(4) . ?
C48 C49 1.396(5) . ?
C56 C57 1.363(4) . ?
C41 C40 1.491(4) . ?
C41 C46 1.386(5) . ?
C41 C42 1.381(5) . ?
C13 C14 1.389(4) . ?
C59 C58 1.353(5) . ?
C52 C51 1.371(5) . ?
C31 C32 1.379(5) . ?
C11 C10 1.408(5) . ?
C7 C8 1.378(6) . ?
C60 C65 1.383(5) . ?
C60 C61 1.376(5) . ?
C53 C66 1.516(4) . ?
C14 C15 1.358(5) . ?
C24 C29 1.373(5) . ?
C24 C25 1.364(5) . ?
C15 C16 1.362(5) . ?
C34 C35 1.378(5) . ?
C34 C33 1.380(5) . ?
C57 C58 1.372(5) . ?
C29 C28 1.392(6) . ?
C33 C32 1.372(5) . ?
C51 C50 1.368(6) . ?
C10 C9 1.373(7) . ?
C46 C45 1.379(5) . ?
C65 C64 1.364(5) . ?
C42 C43 1.403(5) . ?
C61 C62 1.377(6) . ?
C25 C26 1.392(6) . ?
C49 C50 1.369(6) . ?
C45 C44 1.365(6) . ?
C64 C63 1.357(6) . ?
C44 C43 1.377(6) . ?
C9 C8 1.336(7) . ?
C62 C63 1.383(7) . ?
C26 C27 1.361(7) . ?
C27 C28 1.356(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Y1 N2 105.82(9) . . ?
N1 Y1 N3 73.13(8) . . ?
N1 Y1 N5 89.72(9) . . ?
N1 Y1 N4 113.69(9) . . ?
N1 Y1 C21 102.12(9) . . ?
N1 Y1 C18 64.36(9) . . ?
N1 Y1 C20 111.68(9) . . ?
N1 Y1 C19 88.83(9) . . ?
N2 Y1 N3 72.15(8) . . ?
N2 Y1 N4 139.97(9) . . ?
N2 Y1 C21 62.95(9) . . ?
N2 Y1 C18 101.77(8) . . ?
N2 Y1 C20 86.63(9) . . ?
N2 Y1 C19 110.13(9) . . ?
N3 Y1 C21 28.99(7) . . ?
N3 Y1 C18 29.63(7) . . ?
N3 Y1 C20 47.00(8) . . ?
N3 Y1 C19 47.31(8) . . ?
N5 Y1 N2 101.65(9) . . ?
N5 Y1 N3 158.75(8) . . ?
N5 Y1 N4 73.13(9) . . ?
N5 Y1 C21 162.52(9) . . ?
N5 Y1 C18 148.93(9) . . ?
N5 Y1 C20 154.24(9) . . ?
N5 Y1 C19 147.32(9) . . ?
N4 Y1 N3 124.92(8) . . ?
N4 Y1 C21 112.61(9) . . ?
N4 Y1 C18 100.75(8) . . ?
N4 Y1 C20 84.80(9) . . ?
N4 Y1 C19 77.65(9) . . ?
C21 Y1 C20 28.10(8) . . ?
C18 Y1 C21 48.15(8) . . ?
C18 Y1 C20 47.41(9) . . ?
C18 Y1 C19 28.39(8) . . ?
C19 Y1 C21 47.19(8) . . ?
C19 Y1 C20 28.78(8) . . ?
C4 N1 Y1 131.3(2) . . ?
C1 N1 Y1 122.3(2) . . ?
C1 N1 C4 105.8(2) . . ?
C36 N2 Y1 131.5(2) . . ?
C39 N2 Y1 122.2(2) . . ?
C39 N2 C36 104.9(2) . . ?
C21 N3 Y1 78.75(15) . . ?
C21 N3 C18 109.0(2) . . ?
C21 N3 C22 126.1(2) . . ?
C18 N3 Y1 76.46(15) . . ?
C18 N3 C22 124.9(2) . . ?
C22 N3 Y1 112.55(17) . . ?
N6 N5 Y1 119.02(17) . . ?
C55 N5 Y1 117.83(19) . . ?
C55 N5 N6 111.6(2) . . ?
C60 N4 Y1 115.0(2) . . ?
C53 N4 Y1 124.8(2) . . ?
C53 N4 C60 120.2(3) . . ?
N1 C4 C5 117.3(2) . . ?
C3 C4 N1 109.3(3) . . ?
C3 C4 C5 133.5(3) . . ?
C40 N6 N5 114.6(3) . . ?
C17 C12 C5 121.1(3) . . ?
C17 C12 C13 118.6(3) . . ?
C13 C12 C5 120.0(3) . . ?
N3 C21 Y1 72.26(15) . . ?
N3 C21 C23 124.7(3) . . ?
C23 C21 Y1 112.35(18) . . ?
C20 C21 Y1 76.92(17) . . ?
C20 C21 N3 107.2(2) . . ?
C20 C21 C23 127.9(3) . . ?
N3 C18 Y1 73.92(14) . . ?
N3 C18 C5 124.8(2) . . ?
C5 C18 Y1 111.15(18) . . ?
C19 C18 Y1 77.68(17) . . ?
C19 C18 N3 106.7(2) . . ?
C19 C18 C5 128.4(3) . . ?
C4 C5 C12 111.3(2) . . ?
C18 C5 C4 107.6(2) . . ?
C18 C5 C12 104.5(2) . . ?
C18 C5 C6 112.3(3) . . ?
C6 C5 C4 112.7(2) . . ?
C6 C5 C12 108.1(2) . . ?
C21 C23 C30 111.3(2) . . ?
C21 C23 C24 107.4(2) . . ?
C36 C23 C21 107.0(2) . . ?
C36 C23 C30 112.3(2) . . ?
C36 C23 C24 111.5(3) . . ?
C30 C23 C24 107.2(3) . . ?
N2 C36 C23 118.1(3) . . ?
C37 C36 N2 110.2(3) . . ?
C37 C36 C23 131.7(3) . . ?
C21 C20 Y1 74.98(17) . . ?
C21 C20 C19 108.4(3) . . ?
C19 C20 Y1 74.54(17) . . ?
C48 C47 C40 121.2(3) . . ?
C48 C47 C52 118.9(3) . . ?
C52 C47 C40 119.9(3) . . ?
N5 C55 C54 121.5(3) . . ?
N5 C55 C56 122.1(3) . . ?
C56 C55 C54 116.3(3) . . ?
C31 C30 C23 123.9(3) . . ?
C31 C30 C35 116.8(3) . . ?
C35 C30 C23 119.2(3) . . ?
C18 C19 Y1 73.94(16) . . ?
C18 C19 C20 108.7(3) . . ?
C20 C19 Y1 76.68(17) . . ?
C38 C39 N2 111.0(3) . . ?
C55 C54 C53 122.4(3) . . ?
C59 C54 C55 118.0(3) . . ?
C59 C54 C53 119.0(3) . . ?
C4 C3 C2 107.1(3) . . ?
C11 C6 C5 123.0(3) . . ?
C11 C6 C7 117.5(3) . . ?
C7 C6 C5 119.4(3) . . ?
C12 C17 C16 120.3(3) . . ?
C1 C2 C3 107.2(3) . . ?
C36 C37 C38 106.8(3) . . ?
C39 C38 C37 107.2(3) . . ?
C47 C48 C49 120.5(4) . . ?
C57 C56 C55 122.4(4) . . ?
C46 C41 C40 121.6(3) . . ?
C42 C41 C40 120.0(3) . . ?
C42 C41 C46 118.3(4) . . ?
C12 C13 C14 120.5(3) . . ?
C58 C59 C54 122.9(4) . . ?
N6 C40 C47 123.4(3) . . ?
N6 C40 C41 116.4(3) . . ?
C47 C40 C41 120.1(3) . . ?
C51 C52 C47 120.6(4) . . ?
C32 C31 C30 122.1(3) . . ?
C6 C11 C10 121.0(4) . . ?
C2 C1 N1 110.6(3) . . ?
C8 C7 C6 120.2(4) . . ?
C65 C60 N4 121.9(3) . . ?
C61 C60 N4 117.9(3) . . ?
C61 C60 C65 120.1(4) . . ?
N4 C53 C54 122.2(3) . . ?
N4 C53 C66 120.9(3) . . ?
C54 C53 C66 116.7(3) . . ?
C15 C14 C13 120.4(4) . . ?
C29 C24 C23 121.3(4) . . ?
C25 C24 C23 120.3(4) . . ?
C25 C24 C29 118.4(4) . . ?
C14 C15 C16 120.1(3) . . ?
C35 C34 C33 120.0(4) . . ?
C56 C57 C58 120.9(4) . . ?
C34 C35 C30 121.3(4) . . ?
C24 C29 C28 121.2(4) . . ?
C59 C58 C57 119.0(4) . . ?
C32 C33 C34 119.8(4) . . ?
C33 C32 C31 119.9(4) . . ?
C50 C51 C52 120.2(4) . . ?
C9 C10 C11 119.8(5) . . ?
C45 C46 C41 121.2(4) . . ?
C15 C16 C17 120.1(4) . . ?
C64 C65 C60 119.5(4) . . ?
C41 C42 C43 120.5(4) . . ?
C60 C61 C62 120.0(4) . . ?
C24 C25 C26 121.0(5) . . ?
C50 C49 C48 119.3(4) . . ?
C44 C45 C46 120.1(5) . . ?
C63 C64 C65 120.7(5) . . ?
C45 C44 C43 120.2(5) . . ?
C8 C9 C10 119.2(5) . . ?
C61 C62 C63 119.1(5) . . ?
C44 C43 C42 119.5(5) . . ?
C64 C63 C62 120.6(5) . . ?
C51 C50 C49 120.6(4) . . ?
C9 C8 C7 122.1(5) . . ?
C27 C26 C25 119.5(5) . . ?
C28 C27 C26 120.8(5) . . ?
C27 C28 C29 119.2(5) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.102 0.000 0.500 630.2 102.9 ?
2 -0.756 0.500 1.000 630.2 102.9 ?
3 0.118 0.713 0.344 8.0 0.0 ?
4 0.118 0.787 0.844 8.0 0.0 ?
5 0.882 0.213 0.156 8.0 0.0 ?
6 0.882 0.287 0.656 8.0 0.0 ?

_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_6
_database_code_depnum_ccdc_archive 'CCDC 2193000'
loop_
_audit_author_name
_audit_author_address
'Dianjun Guo'
;Anhui Normal University
China
;
_audit_update_record             
;
2022-08-13 deposited with the CCDC.	2023-07-19 downloaded from the CCDC.
;
_audit_creation_date             2022-03-12
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C57 H55 N4 Si Y'
_chemical_formula_sum            'C57 H55 N4 Si Y'
_chemical_formula_weight         913.05
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.37(2)
_cell_length_b                   10.679(18)
_cell_length_c                   36.16(6)
_cell_angle_alpha                90
_cell_angle_beta                 100.46(3)
_cell_angle_gamma                90
_cell_volume                     5458(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7975
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      19.413
_cell_measurement_theta_min      2.221
_shelx_estimated_absorpt_T_max   0.806
_shelx_estimated_absorpt_T_min   0.790
_exptl_absorpt_coefficient_mu    1.127
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4054
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1000 before and 0.0597 after correction. The Ratio of minimum to maximum transmission is 0.5437. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light black'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.111
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1912
_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  0.1223
_diffrn_reflns_av_unetI/netI     0.1133
_diffrn_reflns_Laue_measured_fraction_full 0.998
_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       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            62836
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.589
_diffrn_reflns_theta_min         1.145
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5964
_reflns_number_total             12492
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.567
_refine_diff_density_min         -0.366
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     654
_refine_ls_number_reflns         12492
_refine_ls_number_restraints     422
_refine_ls_R_factor_all          0.1574
_refine_ls_R_factor_gt           0.0691
_refine_ls_restrained_S_all      1.022
_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)+(0.0791P)²+0.1712P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1497
_refine_ls_wR_factor_ref         0.1791
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C56-C55 \\sim C56-C54 \\sim C55-C54
 with sigma of 0.02
 C56A-C55A \\sim C55A-C54A \\sim C56A-C54A
 with sigma of 0.02
 Si1A-C53 \\sim Si1-C53
 with sigma of 0.02
 Si1A-C56A \\sim Si1A-C54A \\sim Si1A-C55A
 with sigma of 0.02
 Si1-C56 \\sim Si1-C54 \\sim Si1-C55
 with sigma of 0.02
 N4-C46 \\sim N4-C46A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Si1 \\sim C56 \\sim C55 \\sim C54 \\sim C55A \\sim C56A \\sim C54A \\sim Si1A:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C46 \\sim C51 \\sim C50 \\sim C49 \\sim C48 \\sim C47 \\sim C52 \\sim C52A
\\sim C51A \\sim C50A \\sim C49A \\sim C48A \\sim C47A \\sim C46A: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
4. Rigid body (RIGU) restrains
 C56, C54, Si1, C55
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C56A, C55A, Si1A, C54A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C52, C51, C50, C49, C48, C47, C46
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C52A, C51A, C50A, C49A, C47A, C48A, C46A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
5. Others
 Sof(H53C)=Sof(H53D)=Sof(C55A)=Sof(H55D)=Sof(H55E)=Sof(H55F)=Sof(C56A)=
 Sof(H56D)=Sof(H56E)=Sof(H56F)=Sof(C54A)=Sof(H54D)=Sof(H54E)=Sof(H54F)=
 Sof(Si1A)=1-FVAR(1)
 Sof(Si1)=Sof(H53A)=Sof(H53B)=Sof(C56)=Sof(H56A)=Sof(H56B)=Sof(H56C)=Sof(C55)=
 Sof(H55A)=Sof(H55B)=Sof(H55C)=Sof(C54)=Sof(H54A)=Sof(H54B)=Sof(H54C)=FVAR(1)
 Sof(C52A)=Sof(H52D)=Sof(H52E)=Sof(H52F)=Sof(C46A)=Sof(C51A)=Sof(C50A)=
 Sof(H50A)=Sof(C49A)=Sof(H49A)=Sof(C48A)=Sof(H48A)=Sof(C47A)=Sof(H47A)=1-FVAR(2)
 Sof(C46)=Sof(C51)=Sof(C50)=Sof(H50)=Sof(C49)=Sof(H49)=Sof(C48)=Sof(H48)=
 Sof(C47)=Sof(H47)=Sof(C52)=Sof(H52A)=Sof(H52B)=Sof(H52C)=FVAR(2)
6.a Ternary CH refined with riding coordinates:
 C20(H20), C19(H19), C40(H40)
6.b Secondary CH2 refined with riding coordinates:
 C53(H53A,H53B), C53(H53C,H53D)
6.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C2(H2), C1(H1), C11(H11), C31(H31), C34(H34), C17(H17), C35(H35),
 C50(H50), C49(H49), C48(H48), C47(H47), C13(H13), C25(H25), C32(H32), C33(H33),
  C29(H29), C39(H39), C42(H42), C37(H37), C10(H10), C7(H7), C26(H26), C27(H27),
 C16(H16), C28(H28), C38(H38), C15(H15), C9(H9), C45(H45), C8(H8), C43(H43),
 C44(H44), C01I(H01I), C14(H14), C50A(H50A), C49A(H49A), C48A(H48A), C47A(H47A)
6.d Fitted hexagon refined as free rotating group:
 C46(C51,C50,C49,C48,C47), C46A(C51A,C50A,C49A,C48A,C47A)
6.e Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C52(H52A,H52B,H52C), C56(H56A,H56B,H56C), C55(H55A,H55B,
 H55C), C54(H54A,H54B,H54C), C55A(H55D,H55E,H55F), C56A(H56D,H56E,H56F),
 C54A(H54D,H54E,H54F), C52A(H52D,H52E,H52F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Y1 Y 0.34485(3) 0.55196(4) 0.61377(2) 0.05221(16) Uani 1 1 d . . . . .
Si1 Si 0.7049(8) 0.6853(10) 0.7173(3) 0.104(3) Uani 0.574(14) 1 d D U P A 1
N3 N 0.1554(2) 0.5861(2) 0.58739(8) 0.0400(7) Uani 1 1 d . . . . .
N2 N 0.2718(2) 0.3807(3) 0.63211(9) 0.0562(9) Uani 1 1 d . . . . .
N1 N 0.3208(2) 0.5233(3) 0.55062(10) 0.0610(9) Uani 1 1 d . . . . .
N4 N 0.4921(2) 0.5145(3) 0.63651(9) 0.0545(9) Uani 1 1 d D . . . .
C18 C 0.1630(2) 0.5928(3) 0.62630(10) 0.0416(9) Uani 1 1 d . . . . .
C21 C 0.1985(3) 0.6901(3) 0.57454(10) 0.0440(9) Uani 1 1 d . . . . .
C20 C 0.2341(3) 0.7613(3) 0.60560(10) 0.0473(10) Uani 1 1 d . . . . .
H20 H 0.257398 0.847307 0.604903 0.057 Uiso 1 1 calc R U . . .
C23 C 0.2127(3) 0.7064(3) 0.53418(10) 0.0506(10) Uani 1 1 d . . . . .
C3 C 0.1561(3) 0.2465(3) 0.63961(10) 0.0546(11) Uani 1 1 d . . . . .
H3 H 0.099376 0.214205 0.644429 0.065 Uiso 1 1 calc R U . . .
C5 C 0.1320(3) 0.4887(3) 0.65004(10) 0.0481(10) Uani 1 1 d . . . . .
C4 C 0.1826(3) 0.3695(4) 0.64103(10) 0.0486(10) Uani 1 1 d . . . . .
C12 C 0.1665(3) 0.5294(4) 0.69156(11) 0.0597(11) Uani 1 1 d . . . . .
C19 C 0.2121(3) 0.7011(3) 0.63776(10) 0.0472(9) Uani 1 1 d . . . . .
H19 H 0.218316 0.738752 0.662816 0.057 Uiso 1 1 calc R U . . .
C6 C 0.0256(3) 0.4706(4) 0.64417(11) 0.0556(11) Uani 1 1 d . . . . .
C2 C 0.2314(3) 0.1781(4) 0.62941(11) 0.0618(12) Uani 1 1 d . . . . .
H2 H 0.233491 0.091901 0.625976 0.074 Uiso 1 1 calc R U . . .
C30 C 0.1213(3) 0.7389(3) 0.50723(11) 0.0548(11) Uani 1 1 d . . . . .
C36 C 0.2559(3) 0.5850(4) 0.52355(11) 0.0580(11) Uani 1 1 d . . . . .
C24 C 0.2811(3) 0.8198(4) 0.53400(10) 0.0576(11) Uani 1 1 d . . . . .
C22 C 0.1096(3) 0.4833(3) 0.56345(10) 0.0483(10) Uani 1 1 d . . . . .
H22A H 0.156803 0.436290 0.553764 0.072 Uiso 1 1 calc R U . . .
H22B H 0.065070 0.517545 0.542920 0.072 Uiso 1 1 calc R U . . .
H22C H 0.077124 0.429211 0.578096 0.072 Uiso 1 1 calc R U . . .
C1 C 0.2996(3) 0.2605(4) 0.62558(12) 0.0642(12) Uani 1 1 d . . . . .
H1 H 0.357562 0.239278 0.619370 0.077 Uiso 1 1 calc R U . . .
C11 C -0.0371(3) 0.5410(4) 0.61926(12) 0.0674(12) Uani 1 1 d . . . . .
H11 H -0.014189 0.604793 0.605886 0.081 Uiso 1 1 calc R U . . .
C31 C 0.0356(3) 0.7544(4) 0.51906(12) 0.0645(12) Uani 1 1 d . . . . .
H31 H 0.032187 0.740944 0.544192 0.077 Uiso 1 1 calc R U . . .
C34 C 0.0417(5) 0.7930(5) 0.44526(14) 0.0863(16) Uani 1 1 d . . . . .
H34 H 0.043777 0.804254 0.419913 0.104 Uiso 1 1 calc R U . . .
C17 C 0.2484(4) 0.4826(5) 0.71254(12) 0.0763(14) Uani 1 1 d . . . . .
H17 H 0.282352 0.420318 0.702853 0.092 Uiso 1 1 calc R U . . .
C35 C 0.1232(4) 0.7599(4) 0.46953(12) 0.0699(12) Uani 1 1 d . . . . .
H35 H 0.179680 0.751586 0.460631 0.084 Uiso 1 1 calc R U . . .
C46 C 0.5429(8) 0.4156(7) 0.6224(3) 0.0782(18) Uani 0.658(11) 1 d DG U P B 1
C51 C 0.5617(7) 0.3015(8) 0.6407(2) 0.0872(19) Uani 0.658(11) 1 d G U P B 1
C50 C 0.6014(6) 0.2041(6) 0.6233(3) 0.099(2) Uani 0.658(11) 1 d G U P B 1
H50 H 0.613996 0.127810 0.635585 0.119 Uiso 0.658(11) 1 calc R U P B 1
C49 C 0.6222(6) 0.2209(7) 0.5876(3) 0.103(2) Uani 0.658(11) 1 d G U P B 1
H49 H 0.648780 0.155706 0.575936 0.123 Uiso 0.658(11) 1 calc R U P B 1
C48 C 0.6034(6) 0.3349(8) 0.5692(2) 0.102(2) Uani 0.658(11) 1 d G U P B 1
H48 H 0.617368 0.346118 0.545321 0.122 Uiso 0.658(11) 1 calc R U P B 1
C47 C 0.5638(8) 0.4323(7) 0.5866(3) 0.0906(19) Uani 0.658(11) 1 d G U P B 1
H47 H 0.551172 0.508636 0.574356 0.109 Uiso 0.658(11) 1 calc R U P B 1
C41 C 0.4842(3) 0.7070(4) 0.67064(15) 0.0695(13) Uani 1 1 d . . . . .
C13 C 0.1168(4) 0.6191(4) 0.70724(12) 0.0766(14) Uani 1 1 d . . . . .
H13 H 0.060285 0.649415 0.693510 0.092 Uiso 1 1 calc R U . . .
C25 C 0.2482(4) 0.9391(4) 0.53711(12) 0.0702(13) Uani 1 1 d . . . . .
H25 H 0.184473 0.951705 0.537802 0.084 Uiso 1 1 calc R U . . .
C32 C -0.0442(3) 0.7891(4) 0.49434(15) 0.0805(14) Uani 1 1 d . . . . .
H32 H -0.101017 0.799027 0.502851 0.097 Uiso 1 1 calc R U . . .
C33 C -0.0407(5) 0.8094(4) 0.45716(16) 0.0870(16) Uani 1 1 d . . . . .
H33 H -0.094638 0.834115 0.440452 0.104 Uiso 1 1 calc R U . . .
C29 C 0.3745(4) 0.8030(5) 0.53131(12) 0.0750(13) Uani 1 1 d . . . . .
H29 H 0.397462 0.722958 0.528349 0.090 Uiso 1 1 calc R U . . .
C39 C 0.3447(4) 0.4162(4) 0.53388(15) 0.0807(14) Uani 1 1 d . . . . .
H39 H 0.387952 0.357024 0.545436 0.097 Uiso 1 1 calc R U . . .
C42 C 0.4809(3) 0.7967(5) 0.64306(15) 0.0824(14) Uani 1 1 d . . . . .
H42 H 0.508411 0.780714 0.622169 0.099 Uiso 1 1 calc R U . . .
C37 C 0.2398(4) 0.5155(5) 0.49086(13) 0.0840(15) Uani 1 1 d . . . . .
H37 H 0.199455 0.535499 0.468510 0.101 Uiso 1 1 calc R U . . .
C10 C -0.1340(4) 0.5189(7) 0.61363(15) 0.0914(17) Uani 1 1 d . . . . .
H10 H -0.174906 0.566689 0.596322 0.110 Uiso 1 1 calc R U . . .
C7 C -0.0124(4) 0.3821(4) 0.66489(14) 0.0771(14) Uani 1 1 d . . . . .
H7 H 0.027863 0.336264 0.683003 0.092 Uiso 1 1 calc R U . . .
C26 C 0.3079(5) 1.0406(5) 0.53922(14) 0.0836(15) Uani 1 1 d . . . . .
H26 H 0.284844 1.120554 0.542234 0.100 Uiso 1 1 calc R U . . .
C27 C 0.4005(5) 1.0245(6) 0.53692(16) 0.1005(19) Uani 1 1 d . . . . .
H27 H 0.440258 1.093617 0.538004 0.121 Uiso 1 1 calc R U . . .
C16 C 0.2802(5) 0.5303(6) 0.74876(15) 0.106(2) Uani 1 1 d . . . . .
H16 H 0.336280 0.500770 0.763039 0.127 Uiso 1 1 calc R U . . .
C53 C 0.6402(3) 0.5985(5) 0.67581(16) 0.0983(18) Uani 1 1 d D . . . .
H53A H 0.657798 0.636315 0.653681 0.118 Uiso 0.574(14) 1 calc R U P A 1
H53B H 0.665338 0.513929 0.677397 0.118 Uiso 0.574(14) 1 calc R U P A 1
H53C H 0.656649 0.616189 0.651480 0.118 Uiso 0.426(14) 1 calc R U P A 2
H53D H 0.662937 0.514295 0.682242 0.118 Uiso 0.426(14) 1 calc R U P A 2
C28 C 0.4355(4) 0.9074(6) 0.53305(16) 0.1002(18) Uani 1 1 d . . . . .
H28 H 0.498862 0.896446 0.531558 0.120 Uiso 1 1 calc R U . . .
C38 C 0.2968(4) 0.4083(5) 0.49826(16) 0.1036(19) Uani 1 1 d . . . . .
H38 H 0.300835 0.343320 0.481505 0.124 Uiso 1 1 calc R U . . .
C15 C 0.2290(6) 0.6203(6) 0.76323(15) 0.107(2) Uani 1 1 d . . . . .
H15 H 0.250020 0.650601 0.787423 0.129 Uiso 1 1 calc R U . . .
C9 C -0.1690(4) 0.4274(7) 0.6334(2) 0.104(2) Uani 1 1 d . . . . .
H9 H -0.233559 0.411067 0.629225 0.124 Uiso 1 1 calc R U . . .
C40 C 0.5388(4) 0.5875(5) 0.66850(17) 0.0971(18) Uani 1 1 d . . . . .
H40 H 0.525953 0.539491 0.690113 0.117 Uiso 1 1 calc R U . . .
C45 C 0.4407(4) 0.7350(6) 0.70052(16) 0.0924(16) Uani 1 1 d . . . . .
H45 H 0.440049 0.675199 0.719174 0.111 Uiso 1 1 calc R U . . .
C8 C -0.1083(5) 0.3596(6) 0.65949(19) 0.1032(19) Uani 1 1 d . . . . .
H8 H -0.131885 0.298296 0.673567 0.124 Uiso 1 1 calc R U . . .
C43 C 0.4363(4) 0.9119(5) 0.64628(19) 0.0927(17) Uani 1 1 d . . . . .
H43 H 0.433524 0.971903 0.627454 0.111 Uiso 1 1 calc R U . . .
C44 C 0.3985(4) 0.8478(6) 0.70352(17) 0.0978(17) Uani 1 1 d . . . . .
H44 H 0.370331 0.864430 0.724203 0.117 Uiso 1 1 calc R U . . .
C01I C 0.3975(4) 0.9353(6) 0.6767(2) 0.102(2) Uani 1 1 d . . . . .
H01I H 0.369669 1.012678 0.679203 0.123 Uiso 1 1 calc R U . . .
C14 C 0.1492(5) 0.6647(5) 0.74277(16) 0.0990(19) Uani 1 1 d . . . . .
H14 H 0.115279 0.726709 0.752602 0.119 Uiso 1 1 calc R U . . .
C52 C 0.5414(8) 0.2798(11) 0.6758(3) 0.107(3) Uani 0.658(11) 1 d . U P B 1
H52A H 0.578605 0.334685 0.693706 0.160 Uiso 0.658(11) 1 calc R U P B 1
H52B H 0.555970 0.194377 0.682889 0.160 Uiso 0.658(11) 1 calc R U P B 1
H52C H 0.475436 0.295158 0.675451 0.160 Uiso 0.658(11) 1 calc R U P B 1
C56 C 0.8327(14) 0.658(2) 0.7207(7) 0.135(5) Uani 0.574(14) 1 d D U P A 1
H56A H 0.845305 0.570033 0.722045 0.203 Uiso 0.574(14) 1 calc R U P A 1
H56B H 0.866469 0.698430 0.742895 0.203 Uiso 0.574(14) 1 calc R U P A 1
H56C H 0.853010 0.692585 0.698923 0.203 Uiso 0.574(14) 1 calc R U P A 1
C55 C 0.6777(9) 0.8544(11) 0.7201(5) 0.133(4) Uani 0.574(14) 1 d D U P A 1
H55A H 0.733761 0.898534 0.731523 0.199 Uiso 0.574(14) 1 calc R U P A 1
H55B H 0.629394 0.865574 0.734957 0.199 Uiso 0.574(14) 1 calc R U P A 1
H55C H 0.655901 0.886555 0.695230 0.199 Uiso 0.574(14) 1 calc R U P A 1
C54 C 0.6697(10) 0.6134(16) 0.7596(3) 0.137(4) Uani 0.574(14) 1 d D U P A 1
H54A H 0.657490 0.525818 0.755165 0.205 Uiso 0.574(14) 1 calc R U P A 1
H54B H 0.613563 0.653693 0.764586 0.205 Uiso 0.574(14) 1 calc R U P A 1
H54C H 0.719902 0.623759 0.780830 0.205 Uiso 0.574(14) 1 calc R U P A 1
C55A C 0.6987(14) 0.8667(16) 0.6923(7) 0.144(6) Uani 0.426(14) 1 d D U P A 2
H55D H 0.652670 0.905645 0.704740 0.216 Uiso 0.426(14) 1 calc R U P A 2
H55E H 0.676091 0.866914 0.665626 0.216 Uiso 0.426(14) 1 calc R U P A 2
H55F H 0.757155 0.912170 0.697875 0.216 Uiso 0.426(14) 1 calc R U P A 2
C56A C 0.8415(19) 0.660(3) 0.7098(8) 0.132(5) Uani 0.426(14) 1 d D U P A 2
H56D H 0.881754 0.721364 0.724198 0.197 Uiso 0.426(14) 1 calc R U P A 2
H56E H 0.853371 0.659046 0.684494 0.197 Uiso 0.426(14) 1 calc R U P A 2
H56F H 0.854197 0.579230 0.720940 0.197 Uiso 0.426(14) 1 calc R U P A 2
C54A C 0.6930(12) 0.702(2) 0.7568(4) 0.118(4) Uani 0.426(14) 1 d D U P A 2
H54D H 0.647013 0.638049 0.758883 0.177 Uiso 0.426(14) 1 calc R U P A 2
H54E H 0.668447 0.781979 0.762050 0.177 Uiso 0.426(14) 1 calc R U P A 2
H54F H 0.750031 0.684990 0.774422 0.177 Uiso 0.426(14) 1 calc R U P A 2
Si1A Si 0.7185(11) 0.7013(14) 0.7091(4) 0.095(3) Uani 0.426(14) 1 d D U P A 2
C52A C 0.5211(17) 0.306(2) 0.6913(6) 0.109(4) Uani 0.342(11) 1 d . U P B 2
H52D H 0.454115 0.319279 0.688459 0.163 Uiso 0.342(11) 1 calc R U P B 2
H52E H 0.553857 0.371429 0.706710 0.163 Uiso 0.342(11) 1 calc R U P B 2
H52F H 0.537275 0.226531 0.702978 0.163 Uiso 0.342(11) 1 calc R U P B 2
C46A C 0.5392(17) 0.4067(13) 0.6272(6) 0.077(2) Uani 0.342(11) 1 d DG U P B 2
C51A C 0.5498(14) 0.3086(16) 0.6529(5) 0.089(2) Uani 0.342(11) 1 d G U P B 2
C50A C 0.5898(11) 0.1963(12) 0.6443(5) 0.101(3) Uani 0.342(11) 1 d G U P B 2
H50A H 0.596835 0.130659 0.661451 0.121 Uiso 0.342(11) 1 calc R U P B 2
C49A C 0.6192(11) 0.1820(11) 0.6099(5) 0.101(3) Uani 0.342(11) 1 d G U P B 2
H49A H 0.645922 0.106776 0.604178 0.121 Uiso 0.342(11) 1 calc R U P B 2
C48A C 0.6086(12) 0.2800(15) 0.5842(4) 0.097(2) Uani 0.342(11) 1 d G U P B 2
H48A H 0.628262 0.270432 0.561274 0.117 Uiso 0.342(11) 1 calc R U P B 2
C47A C 0.5686(15) 0.3924(13) 0.5928(5) 0.085(2) Uani 0.342(11) 1 d G U P B 2
H47A H 0.561516 0.457973 0.575643 0.102 Uiso 0.342(11) 1 calc R U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Y1 N3 2.742(5) . ?
Y1 N2 2.267(4) . ?
Y1 N1 2.267(5) . ?
Y1 N4 2.164(5) . ?
Y1 C18 2.768(6) . ?
Y1 C21 2.745(5) . ?
Y1 C20 2.729(5) . ?
Y1 C19 2.745(5) . ?
Si1 C53 1.861(10) . ?
Si1 C56 1.841(13) . ?
Si1 C55 1.854(12) . ?
Si1 C54 1.862(13) . ?
N3 C18 1.393(5) . ?
N3 C21 1.392(5) . ?
N3 C22 1.477(5) . ?
N2 C4 1.384(5) . ?
N2 C1 1.377(5) . ?
N1 C36 1.390(5) . ?
N1 C39 1.367(6) . ?
N4 C46 1.431(5) . ?
N4 C40 1.454(6) . ?
N4 C46A 1.408(8) . ?
C18 C5 1.520(5) . ?
C18 C19 1.379(5) . ?
C21 C20 1.375(5) . ?
C21 C23 1.520(5) . ?
C20 H20 0.9800 . ?
C20 C19 1.414(5) . ?
C23 C30 1.527(6) . ?
C23 C36 1.517(6) . ?
C23 C24 1.561(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.366(5) . ?
C3 C2 1.410(6) . ?
C5 C4 1.530(6) . ?
C5 C12 1.555(6) . ?
C5 C6 1.519(6) . ?
C12 C17 1.374(6) . ?
C12 C13 1.377(6) . ?
C19 H19 0.9800 . ?
C6 C11 1.376(6) . ?
C6 C7 1.379(6) . ?
C2 H2 0.9300 . ?
C2 C1 1.343(6) . ?
C30 C31 1.385(6) . ?
C30 C35 1.387(6) . ?
C36 C37 1.379(6) . ?
C24 C25 1.371(6) . ?
C24 C29 1.375(6) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C1 H1 0.9300 . ?
C11 H11 0.9300 . ?
C11 C10 1.390(7) . ?
C31 H31 0.9300 . ?
C31 C32 1.371(6) . ?
C34 H34 0.9300 . ?
C34 C35 1.376(7) . ?
C34 C33 1.344(7) . ?
C17 H17 0.9300 . ?
C17 C16 1.402(7) . ?
C35 H35 0.9300 . ?
C46 C51 1.3900 . ?
C46 C47 1.3900 . ?
C51 C50 1.3900 . ?
C51 C52 1.374(11) . ?
C50 H50 0.9300 . ?
C50 C49 1.3900 . ?
C49 H49 0.9300 . ?
C49 C48 1.3900 . ?
C48 H48 0.9300 . ?
C48 C47 1.3900 . ?
C47 H47 0.9300 . ?
C41 C42 1.377(7) . ?
C41 C40 1.507(6) . ?
C41 C45 1.376(7) . ?
C13 H13 0.9300 . ?
C13 C14 1.374(7) . ?
C25 H25 0.9300 . ?
C25 C26 1.376(6) . ?
C32 H32 0.9300 . ?
C32 C33 1.371(7) . ?
C33 H33 0.9300 . ?
C29 H29 0.9300 . ?
C29 C28 1.413(7) . ?
C39 H39 0.9300 . ?
C39 C38 1.349(7) . ?
C42 H42 0.9300 . ?
C42 C43 1.403(7) . ?
C37 H37 0.9300 . ?
C37 C38 1.405(7) . ?
C10 H10 0.9300 . ?
C10 C9 1.359(8) . ?
C7 H7 0.9300 . ?
C7 C8 1.378(7) . ?
C26 H26 0.9300 . ?
C26 C27 1.360(8) . ?
C27 H27 0.9300 . ?
C27 C28 1.363(8) . ?
C16 H16 0.9300 . ?
C16 C15 1.371(8) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C53 H53C 0.9700 . ?
C53 H53D 0.9700 . ?
C53 C40 1.438(7) . ?
C53 Si1A 1.853(12) . ?
C28 H28 0.9300 . ?
C38 H38 0.9300 . ?
C15 H15 0.9300 . ?
C15 C14 1.335(8) . ?
C9 H9 0.9300 . ?
C9 C8 1.370(8) . ?
C40 H40 0.9800 . ?
C45 H45 0.9300 . ?
C45 C44 1.362(7) . ?
C8 H8 0.9300 . ?
C43 H43 0.9300 . ?
C43 C01I 1.343(8) . ?
C44 H44 0.9300 . ?
C44 C01I 1.345(8) . ?
C01I H01I 0.9300 . ?
C14 H14 0.9300 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55A H55D 0.9600 . ?
C55A H55E 0.9600 . ?
C55A H55F 0.9600 . ?
C55A Si1A 1.872(16) . ?
C56A H56D 0.9600 . ?
C56A H56E 0.9600 . ?
C56A H56F 0.9600 . ?
C56A Si1A 1.817(16) . ?
C54A H54D 0.9600 . ?
C54A H54E 0.9600 . ?
C54A H54F 0.9600 . ?
C54A Si1A 1.825(16) . ?
C52A H52D 0.9600 . ?
C52A H52E 0.9600 . ?
C52A H52F 0.9600 . ?
C52A C51A 1.52(2) . ?
C46A C51A 1.3900 . ?
C46A C47A 1.3900 . ?
C51A C50A 1.3900 . ?
C50A H50A 0.9300 . ?
C50A C49A 1.3900 . ?
C49A H49A 0.9300 . ?
C49A C48A 1.3900 . ?
C48A H48A 0.9300 . ?
C48A C47A 1.3900 . ?
C47A H47A 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Y1 C18 29.29(11) . . ?
N3 Y1 C21 29.39(10) . . ?
N3 Y1 C19 47.85(12) . . ?
N2 Y1 N3 74.09(13) . . ?
N2 Y1 N1 101.06(13) . . ?
N2 Y1 C18 65.06(13) . . ?
N2 Y1 C21 103.46(16) . . ?
N2 Y1 C20 113.62(16) . . ?
N2 Y1 C19 89.46(16) . . ?
N1 Y1 N3 73.00(11) . . ?
N1 Y1 C18 102.16(13) . . ?
N1 Y1 C21 65.78(13) . . ?
N1 Y1 C20 91.28(12) . . ?
N1 Y1 C19 114.16(13) . . ?
N4 Y1 N3 176.33(10) . . ?
N4 Y1 N2 102.27(15) . . ?
N4 Y1 N1 108.49(13) . . ?
N4 Y1 C18 148.72(14) . . ?
N4 Y1 C21 154.26(12) . . ?
N4 Y1 C20 134.71(12) . . ?
N4 Y1 C19 132.48(14) . . ?
C21 Y1 C18 48.82(13) . . ?
C21 Y1 C19 48.67(14) . . ?
C20 Y1 N3 47.95(11) . . ?
C20 Y1 C18 48.60(12) . . ?
C20 Y1 C21 29.11(10) . . ?
C20 Y1 C19 29.94(11) . . ?
C19 Y1 C18 28.97(10) . . ?
C53 Si1 C54 106.6(6) . . ?
C56 Si1 C53 108.8(11) . . ?
C56 Si1 C55 111.5(8) . . ?
C56 Si1 C54 107.3(6) . . ?
C55 Si1 C53 116.7(7) . . ?
C55 Si1 C54 105.3(6) . . ?
C18 N3 Y1 76.38(19) . . ?
C18 N3 C22 125.1(3) . . ?
C21 N3 Y1 75.4(2) . . ?
C21 N3 C18 109.8(3) . . ?
C21 N3 C22 125.1(3) . . ?
C22 N3 Y1 114.4(2) . . ?
C4 N2 Y1 129.5(3) . . ?
C1 N2 Y1 122.6(3) . . ?
C1 N2 C4 105.6(3) . . ?
C36 N1 Y1 127.2(3) . . ?
C39 N1 Y1 123.7(3) . . ?
C39 N1 C36 106.0(4) . . ?
C46 N4 Y1 121.9(5) . . ?
C46 N4 C40 119.2(6) . . ?
C40 N4 Y1 118.8(3) . . ?
C46A N4 Y1 122.6(11) . . ?
C46A N4 C40 117.2(11) . . ?
N3 C18 Y1 74.34(19) . . ?
N3 C18 C5 123.7(3) . . ?
C5 C18 Y1 111.0(2) . . ?
C19 C18 Y1 74.6(2) . . ?
C19 C18 N3 106.8(3) . . ?
C19 C18 C5 129.1(3) . . ?
N3 C21 Y1 75.2(2) . . ?
N3 C21 C23 123.9(3) . . ?
C20 C21 Y1 74.8(2) . . ?
C20 C21 N3 106.9(3) . . ?
C20 C21 C23 128.7(3) . . ?
C23 C21 Y1 109.5(2) . . ?
Y1 C20 H20 125.1 . . ?
C21 C20 Y1 76.1(2) . . ?
C21 C20 H20 125.1 . . ?
C21 C20 C19 108.4(3) . . ?
C19 C20 Y1 75.7(2) . . ?
C19 C20 H20 125.1 . . ?
C21 C23 C30 112.9(3) . . ?
C21 C23 C24 106.7(3) . . ?
C30 C23 C24 106.9(3) . . ?
C36 C23 C21 106.2(3) . . ?
C36 C23 C30 112.2(3) . . ?
C36 C23 C24 112.0(4) . . ?
C4 C3 H3 126.7 . . ?
C4 C3 C2 106.6(4) . . ?
C2 C3 H3 126.7 . . ?
C18 C5 C4 106.8(3) . . ?
C18 C5 C12 105.5(3) . . ?
C4 C5 C12 111.0(3) . . ?
C6 C5 C18 113.9(3) . . ?
C6 C5 C4 111.7(3) . . ?
C6 C5 C12 107.8(3) . . ?
N2 C4 C5 118.3(3) . . ?
C3 C4 N2 109.7(4) . . ?
C3 C4 C5 131.9(4) . . ?
C17 C12 C5 121.5(4) . . ?
C17 C12 C13 118.8(4) . . ?
C13 C12 C5 119.6(4) . . ?
Y1 C19 H19 125.3 . . ?
C18 C19 Y1 76.4(2) . . ?
C18 C19 C20 108.2(3) . . ?
C18 C19 H19 125.3 . . ?
C20 C19 Y1 74.4(2) . . ?
C20 C19 H19 125.3 . . ?
C11 C6 C5 123.1(4) . . ?
C11 C6 C7 117.0(4) . . ?
C7 C6 C5 119.9(4) . . ?
C3 C2 H2 126.4 . . ?
C1 C2 C3 107.3(4) . . ?
C1 C2 H2 126.4 . . ?
C31 C30 C23 122.7(4) . . ?
C31 C30 C35 117.5(4) . . ?
C35 C30 C23 119.7(4) . . ?
N1 C36 C23 118.7(4) . . ?
C37 C36 N1 109.6(4) . . ?
C37 C36 C23 131.6(4) . . ?
C25 C24 C23 119.6(4) . . ?
C25 C24 C29 118.9(4) . . ?
C29 C24 C23 121.5(4) . . ?
N3 C22 H22A 109.5 . . ?
N3 C22 H22B 109.5 . . ?
N3 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N2 C1 H1 124.6 . . ?
C2 C1 N2 110.7(4) . . ?
C2 C1 H1 124.6 . . ?
C6 C11 H11 119.2 . . ?
C6 C11 C10 121.5(5) . . ?
C10 C11 H11 119.2 . . ?
C30 C31 H31 119.5 . . ?
C32 C31 C30 121.1(5) . . ?
C32 C31 H31 119.5 . . ?
C35 C34 H34 119.1 . . ?
C33 C34 H34 119.1 . . ?
C33 C34 C35 121.8(5) . . ?
C12 C17 H17 120.5 . . ?
C12 C17 C16 119.0(5) . . ?
C16 C17 H17 120.5 . . ?
C30 C35 H35 119.9 . . ?
C34 C35 C30 120.1(5) . . ?
C34 C35 H35 119.9 . . ?
C51 C46 N4 123.0(6) . . ?
C51 C46 C47 120.0 . . ?
C47 C46 N4 116.6(6) . . ?
C46 C51 C50 120.0 . . ?
C52 C51 C46 122.2(6) . . ?
C52 C51 C50 117.8(6) . . ?
C51 C50 H50 120.0 . . ?
C49 C50 C51 120.0 . . ?
C49 C50 H50 120.0 . . ?
C50 C49 H49 120.0 . . ?
C50 C49 C48 120.0 . . ?
C48 C49 H49 120.0 . . ?
C49 C48 H48 120.0 . . ?
C49 C48 C47 120.0 . . ?
C47 C48 H48 120.0 . . ?
C46 C47 H47 120.0 . . ?
C48 C47 C46 120.0 . . ?
C48 C47 H47 120.0 . . ?
C42 C41 C40 120.1(5) . . ?
C45 C41 C42 117.2(5) . . ?
C45 C41 C40 122.6(5) . . ?
C12 C13 H13 119.4 . . ?
C14 C13 C12 121.3(5) . . ?
C14 C13 H13 119.4 . . ?
C24 C25 H25 119.5 . . ?
C24 C25 C26 121.0(5) . . ?
C26 C25 H25 119.5 . . ?
C31 C32 H32 119.8 . . ?
C31 C32 C33 120.5(5) . . ?
C33 C32 H32 119.8 . . ?
C34 C33 C32 119.0(5) . . ?
C34 C33 H33 120.5 . . ?
C32 C33 H33 120.5 . . ?
C24 C29 H29 120.0 . . ?
C24 C29 C28 120.0(5) . . ?
C28 C29 H29 120.0 . . ?
N1 C39 H39 124.8 . . ?
C38 C39 N1 110.4(5) . . ?
C38 C39 H39 124.8 . . ?
C41 C42 H42 119.8 . . ?
C41 C42 C43 120.4(5) . . ?
C43 C42 H42 119.8 . . ?
C36 C37 H37 127.1 . . ?
C36 C37 C38 105.9(5) . . ?
C38 C37 H37 127.1 . . ?
C11 C10 H10 120.0 . . ?
C9 C10 C11 120.1(6) . . ?
C9 C10 H10 120.0 . . ?
C6 C7 H7 119.1 . . ?
C8 C7 C6 121.8(5) . . ?
C8 C7 H7 119.1 . . ?
C25 C26 H26 119.8 . . ?
C27 C26 C25 120.4(5) . . ?
C27 C26 H26 119.8 . . ?
C26 C27 H27 119.8 . . ?
C26 C27 C28 120.3(5) . . ?
C28 C27 H27 119.8 . . ?
C17 C16 H16 119.8 . . ?
C15 C16 C17 120.3(6) . . ?
C15 C16 H16 119.8 . . ?
Si1 C53 H53A 106.8 . . ?
Si1 C53 H53B 106.8 . . ?
H53A C53 H53B 106.7 . . ?
H53C C53 H53D 105.8 . . ?
C40 C53 Si1 122.0(5) . . ?
C40 C53 H53A 106.8 . . ?
C40 C53 H53B 106.8 . . ?
C40 C53 H53C 104.8 . . ?
C40 C53 H53D 104.8 . . ?
C40 C53 Si1A 130.0(6) . . ?
Si1A C53 H53C 104.8 . . ?
Si1A C53 H53D 104.8 . . ?
C29 C28 H28 120.3 . . ?
C27 C28 C29 119.4(6) . . ?
C27 C28 H28 120.3 . . ?
C39 C38 C37 108.1(5) . . ?
C39 C38 H38 126.0 . . ?
C37 C38 H38 126.0 . . ?
C16 C15 H15 119.8 . . ?
C14 C15 C16 120.3(6) . . ?
C14 C15 H15 119.8 . . ?
C10 C9 H9 120.3 . . ?
C10 C9 C8 119.5(6) . . ?
C8 C9 H9 120.3 . . ?
N4 C40 C41 109.0(4) . . ?
N4 C40 H40 103.1 . . ?
C41 C40 H40 103.1 . . ?
C53 C40 N4 119.7(5) . . ?
C53 C40 C41 116.2(5) . . ?
C53 C40 H40 103.1 . . ?
C41 C45 H45 119.1 . . ?
C44 C45 C41 121.8(5) . . ?
C44 C45 H45 119.1 . . ?
C7 C8 H8 120.0 . . ?
C9 C8 C7 120.0(6) . . ?
C9 C8 H8 120.0 . . ?
C42 C43 H43 120.2 . . ?
C01I C43 C42 119.6(6) . . ?
C01I C43 H43 120.2 . . ?
C45 C44 H44 119.9 . . ?
C01I C44 C45 120.2(6) . . ?
C01I C44 H44 119.9 . . ?
C43 C01I C44 120.7(6) . . ?
C43 C01I H01I 119.7 . . ?
C44 C01I H01I 119.7 . . ?
C13 C14 H14 119.9 . . ?
C15 C14 C13 120.2(6) . . ?
C15 C14 H14 119.9 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
Si1 C56 H56A 109.5 . . ?
Si1 C56 H56B 109.5 . . ?
Si1 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
Si1 C55 H55A 109.5 . . ?
Si1 C55 H55B 109.5 . . ?
Si1 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
Si1 C54 H54A 109.5 . . ?
Si1 C54 H54B 109.5 . . ?
Si1 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
H55D C55A H55E 109.5 . . ?
H55D C55A H55F 109.5 . . ?
H55E C55A H55F 109.5 . . ?
Si1A C55A H55D 109.5 . . ?
Si1A C55A H55E 109.5 . . ?
Si1A C55A H55F 109.5 . . ?
H56D C56A H56E 109.5 . . ?
H56D C56A H56F 109.5 . . ?
H56E C56A H56F 109.5 . . ?
Si1A C56A H56D 109.5 . . ?
Si1A C56A H56E 109.5 . . ?
Si1A C56A H56F 109.5 . . ?
H54D C54A H54E 109.5 . . ?
H54D C54A H54F 109.5 . . ?
H54E C54A H54F 109.5 . . ?
Si1A C54A H54D 109.5 . . ?
Si1A C54A H54E 109.5 . . ?
Si1A C54A H54F 109.5 . . ?
C53 Si1A C55A 108.0(10) . . ?
C56A Si1A C53 109.9(15) . . ?
C56A Si1A C55A 108.7(9) . . ?
C56A Si1A C54A 110.5(9) . . ?
C54A Si1A C53 114.4(9) . . ?
C54A Si1A C55A 105.1(8) . . ?
H52D C52A H52E 109.5 . . ?
H52D C52A H52F 109.5 . . ?
H52E C52A H52F 109.5 . . ?
C51A C52A H52D 109.5 . . ?
C51A C52A H52E 109.5 . . ?
C51A C52A H52F 109.5 . . ?
C51A C46A N4 117.0(12) . . ?
C51A C46A C47A 120.0 . . ?
C47A C46A N4 122.8(12) . . ?
C46A C51A C52A 127.5(11) . . ?
C46A C51A C50A 120.0 . . ?
C50A C51A C52A 112.5(11) . . ?
C51A C50A H50A 120.0 . . ?
C49A C50A C51A 120.0 . . ?
C49A C50A H50A 120.0 . . ?
C50A C49A H49A 120.0 . . ?
C50A C49A C48A 120.0 . . ?
C48A C49A H49A 120.0 . . ?
C49A C48A H48A 120.0 . . ?
C47A C48A C49A 120.0 . . ?
C47A C48A H48A 120.0 . . ?
C46A C47A H47A 120.0 . . ?
C48A C47A C46A 120.0 . . ?
C48A C47A H47A 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Y1 N3 C18 C5 -105.1(3) . . . . ?
Y1 N3 C18 C19 68.1(3) . . . . ?
Y1 N3 C21 C20 -68.7(3) . . . . ?
Y1 N3 C21 C23 103.8(3) . . . . ?
Y1 N2 C4 C3 161.9(3) . . . . ?
Y1 N2 C4 C5 -17.6(5) . . . . ?
Y1 N2 C1 C2 -163.0(3) . . . . ?
Y1 N1 C36 C23 17.3(5) . . . . ?
Y1 N1 C36 C37 -159.8(3) . . . . ?
Y1 N1 C39 C38 160.4(4) . . . . ?
Y1 N4 C46 C51 -102.0(6) . . . . ?
Y1 N4 C46 C47 70.6(7) . . . . ?
Y1 N4 C40 C41 -20.6(6) . . . . ?
Y1 N4 C40 C53 -157.8(4) . . . . ?
Y1 N4 C46A C51A -99.9(11) . . . . ?
Y1 N4 C46A C47A 75.6(15) . . . . ?
Y1 C18 C5 C4 -30.6(3) . . . . ?
Y1 C18 C5 C12 87.6(3) . . . . ?
Y1 C18 C5 C6 -154.4(3) . . . . ?
Y1 C18 C19 C20 68.3(3) . . . . ?
Y1 C21 C20 C19 -69.4(3) . . . . ?
Y1 C21 C23 C30 159.3(2) . . . . ?
Y1 C21 C23 C36 36.0(3) . . . . ?
Y1 C21 C23 C24 -83.6(3) . . . . ?
Y1 C20 C19 C18 -69.6(3) . . . . ?
Si1 C53 C40 N4 -177.6(6) . . . . ?
Si1 C53 C40 C41 48.1(9) . . . . ?
N3 C18 C5 C4 54.2(4) . . . . ?
N3 C18 C5 C12 172.4(3) . . . . ?
N3 C18 C5 C6 -69.6(5) . . . . ?
N3 C18 C19 Y1 -67.9(2) . . . . ?
N3 C18 C19 C20 0.3(4) . . . . ?
N3 C21 C20 Y1 69.0(3) . . . . ?
N3 C21 C20 C19 -0.5(4) . . . . ?
N3 C21 C23 C30 74.4(4) . . . . ?
N3 C21 C23 C36 -48.9(5) . . . . ?
N3 C21 C23 C24 -168.5(3) . . . . ?
N1 C36 C37 C38 -0.1(6) . . . . ?
N1 C39 C38 C37 0.9(7) . . . . ?
N4 C46 C51 C50 172.3(10) . . . . ?
N4 C46 C51 C52 -6.9(10) . . . . ?
N4 C46 C47 C48 -172.8(9) . . . . ?
N4 C46A C51A C52A -3.7(18) . . . . ?
N4 C46A C51A C50A 175.6(19) . . . . ?
N4 C46A C47A C48A -175(2) . . . . ?
C18 N3 C21 Y1 69.4(2) . . . . ?
C18 N3 C21 C20 0.7(4) . . . . ?
C18 N3 C21 C23 173.2(3) . . . . ?
C18 C5 C4 N2 32.5(4) . . . . ?
C18 C5 C4 C3 -147.0(4) . . . . ?
C18 C5 C12 C17 -99.0(4) . . . . ?
C18 C5 C12 C13 77.5(5) . . . . ?
C18 C5 C6 C11 0.8(5) . . . . ?
C18 C5 C6 C7 -177.8(4) . . . . ?
C21 N3 C18 Y1 -68.7(2) . . . . ?
C21 N3 C18 C5 -173.9(3) . . . . ?
C21 N3 C18 C19 -0.6(4) . . . . ?
C21 C20 C19 Y1 69.7(3) . . . . ?
C21 C20 C19 C18 0.1(4) . . . . ?
C21 C23 C30 C31 1.4(5) . . . . ?
C21 C23 C30 C35 178.4(3) . . . . ?
C21 C23 C36 N1 -36.9(5) . . . . ?
C21 C23 C36 C37 139.5(5) . . . . ?
C21 C23 C24 C25 -74.5(4) . . . . ?
C21 C23 C24 C29 104.6(4) . . . . ?
C20 C21 C23 C30 -114.8(4) . . . . ?
C20 C21 C23 C36 121.9(4) . . . . ?
C20 C21 C23 C24 2.3(5) . . . . ?
C23 C21 C20 Y1 -103.0(4) . . . . ?
C23 C21 C20 C19 -172.5(3) . . . . ?
C23 C30 C31 C32 177.0(4) . . . . ?
C23 C30 C35 C34 -178.1(4) . . . . ?
C23 C36 C37 C38 -176.7(5) . . . . ?
C23 C24 C25 C26 176.2(4) . . . . ?
C23 C24 C29 C28 -177.0(4) . . . . ?
C3 C2 C1 N2 -1.1(5) . . . . ?
C5 C18 C19 Y1 104.8(4) . . . . ?
C5 C18 C19 C20 173.1(3) . . . . ?
C5 C12 C17 C16 174.7(4) . . . . ?
C5 C12 C13 C14 -174.7(4) . . . . ?
C5 C6 C11 C10 177.7(4) . . . . ?
C5 C6 C7 C8 -177.6(4) . . . . ?
C4 N2 C1 C2 1.1(5) . . . . ?
C4 C3 C2 C1 0.7(5) . . . . ?
C4 C5 C12 C17 16.3(5) . . . . ?
C4 C5 C12 C13 -167.2(4) . . . . ?
C4 C5 C6 C11 -120.3(4) . . . . ?
C4 C5 C6 C7 61.0(5) . . . . ?
C12 C5 C4 N2 -82.0(4) . . . . ?
C12 C5 C4 C3 98.6(5) . . . . ?
C12 C5 C6 C11 117.5(4) . . . . ?
C12 C5 C6 C7 -61.2(5) . . . . ?
C12 C17 C16 C15 1.4(8) . . . . ?
C12 C13 C14 C15 -1.5(8) . . . . ?
C19 C18 C5 C4 -117.5(4) . . . . ?
C19 C18 C5 C12 0.7(5) . . . . ?
C19 C18 C5 C6 118.7(4) . . . . ?
C6 C5 C4 N2 157.7(3) . . . . ?
C6 C5 C4 C3 -21.8(6) . . . . ?
C6 C5 C12 C17 139.0(4) . . . . ?
C6 C5 C12 C13 -44.5(5) . . . . ?
C6 C11 C10 C9 1.1(7) . . . . ?
C6 C7 C8 C9 -1.1(8) . . . . ?
C2 C3 C4 N2 0.0(4) . . . . ?
C2 C3 C4 C5 179.5(4) . . . . ?
C30 C23 C36 N1 -160.6(4) . . . . ?
C30 C23 C36 C37 15.7(6) . . . . ?
C30 C23 C24 C25 46.6(5) . . . . ?
C30 C23 C24 C29 -134.4(4) . . . . ?
C30 C31 C32 C33 0.0(7) . . . . ?
C36 N1 C39 C38 -0.9(6) . . . . ?
C36 C23 C30 C31 121.3(4) . . . . ?
C36 C23 C30 C35 -61.8(5) . . . . ?
C36 C23 C24 C25 169.8(4) . . . . ?
C36 C23 C24 C29 -11.2(5) . . . . ?
C36 C37 C38 C39 -0.5(7) . . . . ?
C24 C23 C30 C31 -115.6(4) . . . . ?
C24 C23 C30 C35 61.4(5) . . . . ?
C24 C23 C36 N1 79.2(4) . . . . ?
C24 C23 C36 C37 -104.4(5) . . . . ?
C24 C25 C26 C27 2.3(7) . . . . ?
C24 C29 C28 C27 -0.8(8) . . . . ?
C22 N3 C18 Y1 110.5(3) . . . . ?
C22 N3 C18 C5 5.3(5) . . . . ?
C22 N3 C18 C19 178.6(3) . . . . ?
C22 N3 C21 Y1 -109.8(3) . . . . ?
C22 N3 C21 C20 -178.5(3) . . . . ?
C22 N3 C21 C23 -6.0(5) . . . . ?
C1 N2 C4 C3 -0.6(4) . . . . ?
C1 N2 C4 C5 179.8(3) . . . . ?
C11 C6 C7 C8 3.6(7) . . . . ?
C11 C10 C9 C8 1.6(8) . . . . ?
C31 C30 C35 C34 -0.9(6) . . . . ?
C31 C32 C33 C34 0.9(8) . . . . ?
C17 C12 C13 C14 1.9(7) . . . . ?
C17 C16 C15 C14 -1.0(9) . . . . ?
C35 C30 C31 C32 0.0(6) . . . . ?
C35 C34 C33 C32 -1.9(8) . . . . ?
C46 N4 C40 C41 162.9(6) . . . . ?
C46 N4 C40 C53 25.7(8) . . . . ?
C46 C51 C50 C49 0.0 . . . . ?
C51 C46 C47 C48 0.0 . . . . ?
C51 C50 C49 C48 0.0 . . . . ?
C50 C49 C48 C47 0.0 . . . . ?
C49 C48 C47 C46 0.0 . . . . ?
C47 C46 C51 C50 0.0 . . . . ?
C47 C46 C51 C52 -179.2(8) . . . . ?
C41 C42 C43 C01I 0.7(8) . . . . ?
C41 C45 C44 C01I 0.8(9) . . . . ?
C13 C12 C17 C16 -1.8(7) . . . . ?
C25 C24 C29 C28 2.1(7) . . . . ?
C25 C26 C27 C28 -0.9(9) . . . . ?
C33 C34 C35 C30 1.9(7) . . . . ?
C29 C24 C25 C26 -2.9(7) . . . . ?
C39 N1 C36 C23 177.7(4) . . . . ?
C39 N1 C36 C37 0.6(5) . . . . ?
C42 C41 C40 N4 -67.2(6) . . . . ?
C42 C41 C40 C53 71.7(7) . . . . ?
C42 C41 C45 C44 -2.0(8) . . . . ?
C42 C43 C01I C44 -2.0(9) . . . . ?
C10 C9 C8 C7 -1.6(9) . . . . ?
C7 C6 C11 C10 -3.7(6) . . . . ?
C26 C27 C28 C29 0.2(9) . . . . ?
C16 C15 C14 C13 1.0(9) . . . . ?
C40 N4 C46 C51 74.4(8) . . . . ?
C40 N4 C46 C47 -113.1(6) . . . . ?
C40 N4 C46A C51A 66.6(13) . . . . ?
C40 N4 C46A C47A -117.9(11) . . . . ?
C40 C41 C42 C43 -175.2(4) . . . . ?
C40 C41 C45 C44 174.3(5) . . . . ?
C40 C53 Si1A C55A -68.2(12) . . . . ?
C40 C53 Si1A C56A 173.4(9) . . . . ?
C40 C53 Si1A C54A 48.5(13) . . . . ?
C45 C41 C42 C43 1.2(7) . . . . ?
C45 C41 C40 N4 116.5(5) . . . . ?
C45 C41 C40 C53 -104.6(7) . . . . ?
C45 C44 C01I C43 1.3(9) . . . . ?
C52 C51 C50 C49 179.2(8) . . . . ?
C56 Si1 C53 C40 171.7(8) . . . . ?
C55 Si1 C53 C40 -61.1(10) . . . . ?
C54 Si1 C53 C40 56.3(9) . . . . ?
Si1A C53 C40 N4 169.9(8) . . . . ?
Si1A C53 C40 C41 35.5(11) . . . . ?
C52A C51A C50A C49A 179.4(16) . . . . ?
C46A N4 C40 C41 172.4(10) . . . . ?
C46A N4 C40 C53 35.1(12) . . . . ?
C46A C51A C50A C49A 0.0 . . . . ?
C51A C46A C47A C48A 0.0 . . . . ?
C51A C50A C49A C48A 0.0 . . . . ?
C50A C49A C48A C47A 0.0 . . . . ?
C49A C48A C47A C46A 0.0 . . . . ?
C47A C46A C51A C52A -179.3(19) . . . . ?
C47A C46A C51A C50A 0.0 . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 565.0 104.4 ?
2 0.500 0.500 0.500 565.0 104.4 ?

_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_2h
_database_code_depnum_ccdc_archive 'CCDC 2192994'
loop_
_audit_author_name
_audit_author_address
'Dianjun Guo'
;Anhui Normal University
China
;
_audit_update_record             
;
2022-08-13 deposited with the CCDC.	2023-07-19 downloaded from the CCDC.
;
_audit_creation_date             2022-04-08
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C71 H55 N6 Y'
_chemical_formula_sum            'C71 H55 N6 Y'
_chemical_formula_weight         1081.12
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   13.339(19)
_cell_length_b                   14.75(2)
_cell_length_c                   18.38(3)
_cell_angle_alpha                81.977(15)
_cell_angle_beta                 76.954(14)
_cell_angle_gamma                65.660(14)
_cell_volume                     3206(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4450
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      23.617
_cell_measurement_theta_min      2.216
_shelx_estimated_absorpt_T_max   0.832
_shelx_estimated_absorpt_T_min   0.818
_exptl_absorpt_coefficient_mu    0.953
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5130
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1028 before and 0.0569 after correction. The Ratio of minimum to maximum transmission is 0.6881. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light black'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.120
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1124
_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     0.1711
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            37959
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.645
_diffrn_reflns_theta_min         1.517
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6541
_reflns_number_total             14610
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.253
_refine_diff_density_min         -0.372
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.909
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     704
_refine_ls_number_reflns         14610
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1597
_refine_ls_R_factor_gt           0.0621
_refine_ls_restrained_S_all      0.909
_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)+(0.0481P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1098
_refine_ls_wR_factor_ref         0.1358
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C21(H21), C20(H20)
2.b Aromatic/amide H refined with riding coordinates:
 C29(H29), C65(H65), C11(H11), C25(H25), C17(H17), C37(H37), C26(H26), C3(H3),
 C58(H58), C1(H1), C57(H57), C64(H64), C28(H28), C2(H2), C39(H39), C27(H27),
 C61(H61), C13(H13), C38(H38), C67(H67), C55(H55), C7(H7), C8(H8), C35(H35),
 C33(H33), C46(H46), C32(H32), C42(H42), C34(H34), C56(H56), C9(H9), C71(H71),
 C16(H16), C10(H10), C48(H48), C63(H63), C62(H62), C15(H15), C31(H31), C43(H43),
  C52(H52), C14(H14), C44(H44), C45(H45), C49(H49), C68(H68), C50(H50),
 C70(H70), C69(H69), C51(H51)
2.c Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Y1 Y 0.31967(3) 0.32398(3) 0.27142(2) 0.04335(13) Uani 1 1 d . . . . .
N3 N 0.3044(2) 0.2023(2) 0.39644(14) 0.0387(7) Uani 1 1 d . . . . .
N5 N 0.3648(2) 0.3773(2) 0.15032(16) 0.0524(8) Uani 1 1 d . . . . .
N2 N 0.3383(2) 0.1778(2) 0.23289(16) 0.0488(8) Uani 1 1 d . . . . .
N4 N 0.1669(2) 0.4714(2) 0.24540(17) 0.0485(8) Uani 1 1 d . . . . .
N6 N 0.4784(2) 0.3426(2) 0.11452(16) 0.0553(8) Uani 1 1 d . . . . .
N1 N 0.4767(2) 0.2835(2) 0.32213(16) 0.0458(7) Uani 1 1 d . . . . .
C24 C 0.0824(3) 0.1970(3) 0.2970(2) 0.0446(9) Uani 1 1 d . . . . .
C22 C 0.2062(3) 0.2231(3) 0.36958(18) 0.0393(8) Uani 1 1 d . . . . .
C21 C 0.1395(3) 0.3202(3) 0.38072(18) 0.0411(9) Uani 1 1 d . . . . .
H21 H 0.060780 0.352237 0.375323 0.049 Uiso 1 1 calc R U . . .
C12 C 0.3585(3) 0.4014(3) 0.4750(2) 0.0454(9) Uani 1 1 d . . . . .
C5 C 0.3895(3) 0.2926(3) 0.45715(19) 0.0414(9) Uani 1 1 d . . . . .
C23 C 0.1919(3) 0.1471(3) 0.32988(19) 0.0436(9) Uani 1 1 d . . . . .
C19 C 0.2943(3) 0.2879(2) 0.42687(18) 0.0389(8) Uani 1 1 d . . . . .
C18 C 0.3996(3) 0.1054(2) 0.39544(19) 0.0480(9) Uani 1 1 d . . . . .
H18A H 0.379548 0.055542 0.381614 0.072 Uiso 1 1 calc R U . . .
H18B H 0.418813 0.087849 0.444246 0.072 Uiso 1 1 calc R U . . .
H18C H 0.462663 0.109395 0.359800 0.072 Uiso 1 1 calc R U . . .
C60 C 0.1222(3) 0.5454(3) 0.2993(2) 0.0469(9) Uani 1 1 d . . . . .
C66 C -0.0018(3) 0.5474(3) 0.1904(2) 0.0574(11) Uani 1 1 d . . . . .
C29 C 0.0868(3) 0.2129(3) 0.2209(2) 0.0579(11) Uani 1 1 d . . . . .
H29 H 0.155508 0.198672 0.188708 0.069 Uiso 1 1 calc R U . . .
C20 C 0.1938(3) 0.3610(3) 0.41656(18) 0.0394(8) Uani 1 1 d . . . . .
H20 H 0.158961 0.425922 0.439042 0.047 Uiso 1 1 calc R U . . .
C65 C 0.0190(3) 0.5712(3) 0.3462(2) 0.0564(10) Uani 1 1 d . . . . .
H65 H -0.030209 0.543529 0.340986 0.068 Uiso 1 1 calc R U . . .
C4 C 0.4919(3) 0.2581(3) 0.3955(2) 0.0447(9) Uani 1 1 d . . . . .
C11 C 0.3376(3) 0.1825(3) 0.5668(2) 0.0571(10) Uani 1 1 d . . . . .
H11 H 0.280268 0.185166 0.544657 0.069 Uiso 1 1 calc R U . . .
C41 C 0.6529(3) 0.3555(3) 0.0874(2) 0.0555(10) Uani 1 1 d . . . . .
C25 C -0.0207(3) 0.2223(3) 0.3434(2) 0.0560(10) Uani 1 1 d . . . . .
H25 H -0.025140 0.214343 0.394937 0.067 Uiso 1 1 calc R U . . .
C40 C 0.5313(3) 0.3954(3) 0.1205(2) 0.0545(10) Uani 1 1 d . . . . .
C6 C 0.4062(3) 0.2308(3) 0.5309(2) 0.0463(9) Uani 1 1 d . . . . .
C17 C 0.2795(3) 0.4422(3) 0.5372(2) 0.0625(11) Uani 1 1 d . . . . .
H17 H 0.241648 0.405066 0.566280 0.075 Uiso 1 1 calc R U . . .
C53 C 0.1176(3) 0.4762(3) 0.1901(2) 0.0485(9) Uani 1 1 d . . . . .
C37 C 0.3467(3) 0.0230(3) 0.2325(2) 0.0580(11) Uani 1 1 d . . . . .
H37 H 0.331806 -0.034076 0.245287 0.070 Uiso 1 1 calc R U . . .
C36 C 0.2928(3) 0.1101(3) 0.2671(2) 0.0444(9) Uani 1 1 d . . . . .
C54 C 0.1769(3) 0.4163(3) 0.1262(2) 0.0509(10) Uani 1 1 d . . . . .
C59 C 0.2975(3) 0.3756(3) 0.1040(2) 0.0505(10) Uani 1 1 d . . . . .
C26 C -0.1176(3) 0.2595(3) 0.3142(3) 0.0649(12) Uani 1 1 d . . . . .
H26 H -0.186762 0.275696 0.346068 0.078 Uiso 1 1 calc R U . . .
C3 C 0.6023(3) 0.1984(3) 0.3974(2) 0.0593(11) Uani 1 1 d . . . . .
H3 H 0.633606 0.171438 0.439916 0.071 Uiso 1 1 calc R U . . .
C58 C 0.3425(3) 0.3372(3) 0.0318(2) 0.0632(11) Uani 1 1 d . . . . .
H58 H 0.419371 0.314872 0.014463 0.076 Uiso 1 1 calc R U . . .
C1 C 0.5817(3) 0.2379(3) 0.2788(2) 0.0595(11) Uani 1 1 d . . . . .
H1 H 0.597424 0.241989 0.226816 0.071 Uiso 1 1 calc R U . . .
C57 C 0.2765(4) 0.3322(3) -0.0130(2) 0.0808(14) Uani 1 1 d . . . . .
H57 H 0.309373 0.304629 -0.059390 0.097 Uiso 1 1 calc R U . . .
C30 C 0.1794(3) 0.0618(3) 0.3853(2) 0.0521(10) Uani 1 1 d . . . . .
C64 C -0.0111(4) 0.6379(3) 0.4007(2) 0.0709(12) Uani 1 1 d . . . . .
H64 H -0.081074 0.655456 0.431802 0.085 Uiso 1 1 calc R U . . .
C28 C -0.0104(4) 0.2499(3) 0.1924(2) 0.0703(12) Uani 1 1 d . . . . .
H28 H -0.006639 0.259730 0.140924 0.084 Uiso 1 1 calc R U . . .
C2 C 0.6585(3) 0.1864(3) 0.3229(3) 0.0646(12) Uani 1 1 d . . . . .
H2 H 0.734435 0.149745 0.306668 0.077 Uiso 1 1 calc R U . . .
C39 C 0.4217(3) 0.1282(3) 0.1756(2) 0.0584(11) Uani 1 1 d . . . . .
H39 H 0.466902 0.155591 0.142414 0.070 Uiso 1 1 calc R U . . .
C47 C 0.4807(3) 0.4961(3) 0.1509(2) 0.0596(11) Uani 1 1 d . . . . .
C27 C -0.1121(4) 0.2724(3) 0.2387(3) 0.0704(12) Uani 1 1 d . . . . .
H27 H -0.177237 0.296331 0.218957 0.084 Uiso 1 1 calc R U . . .
C61 C 0.1934(3) 0.5862(3) 0.3088(2) 0.0627(11) Uani 1 1 d . . . . .
H61 H 0.263266 0.568970 0.277720 0.075 Uiso 1 1 calc R U . . .
C13 C 0.4132(3) 0.4579(3) 0.4333(2) 0.0653(11) Uani 1 1 d . . . . .
H13 H 0.466838 0.432236 0.391092 0.078 Uiso 1 1 calc R U . . .
C38 C 0.4290(4) 0.0346(3) 0.1740(2) 0.0672(12) Uani 1 1 d . . . . .
H38 H 0.479024 -0.013072 0.140590 0.081 Uiso 1 1 calc R U . . .
C67 C -0.0262(4) 0.6439(4) 0.1673(2) 0.0810(14) Uani 1 1 d . . . . .
H67 H 0.030825 0.666127 0.147549 0.097 Uiso 1 1 calc R U . . .
C55 C 0.1146(3) 0.4094(3) 0.0757(2) 0.0651(11) Uani 1 1 d . . . . .
H55 H 0.036957 0.435477 0.089314 0.078 Uiso 1 1 calc R U . . .
C7 C 0.4884(3) 0.2264(3) 0.5676(2) 0.0634(11) Uani 1 1 d . . . . .
H7 H 0.535088 0.259258 0.545939 0.076 Uiso 1 1 calc R U . . .
C8 C 0.5025(4) 0.1740(3) 0.6358(3) 0.0752(13) Uani 1 1 d . . . . .
H8 H 0.558663 0.171918 0.658910 0.090 Uiso 1 1 calc R U . . .
C35 C 0.1753(3) 0.0610(3) 0.4605(2) 0.0641(11) Uani 1 1 d . . . . .
H35 H 0.181369 0.113207 0.479674 0.077 Uiso 1 1 calc R U . . .
C33 C 0.1526(4) -0.0924(4) 0.4810(4) 0.108(2) Uani 1 1 d . . . . .
H33 H 0.147237 -0.145803 0.512693 0.130 Uiso 1 1 calc R U . . .
C46 C 0.7111(4) 0.4171(4) 0.0680(2) 0.0738(13) Uani 1 1 d . . . . .
H46 H 0.675084 0.484196 0.078326 0.089 Uiso 1 1 calc R U . . .
C32 C 0.1507(4) -0.0912(4) 0.4074(4) 0.1038(19) Uani 1 1 d . . . . .
H32 H 0.140354 -0.141870 0.389111 0.125 Uiso 1 1 calc R U . . .
C42 C 0.7100(4) 0.2570(4) 0.0723(2) 0.0785(13) Uani 1 1 d . . . . .
H42 H 0.673098 0.213948 0.085404 0.094 Uiso 1 1 calc R U . . .
C34 C 0.1623(3) -0.0167(4) 0.5087(3) 0.0881(16) Uani 1 1 d . . . . .
H34 H 0.160245 -0.016522 0.559596 0.106 Uiso 1 1 calc R U . . .
C56 C 0.1610(4) 0.3675(3) 0.0094(3) 0.0800(14) Uani 1 1 d . . . . .
H56 H 0.116543 0.362175 -0.020816 0.096 Uiso 1 1 calc R U . . .
C9 C 0.4354(4) 0.1259(3) 0.6692(3) 0.0793(14) Uani 1 1 d . . . . .
H9 H 0.445859 0.090391 0.714759 0.095 Uiso 1 1 calc R U . . .
C71 C -0.0871(4) 0.5149(4) 0.2187(3) 0.0869(15) Uani 1 1 d . . . . .
H71 H -0.070215 0.448544 0.234857 0.104 Uiso 1 1 calc R U . . .
C16 C 0.2552(4) 0.5364(3) 0.5574(3) 0.0768(13) Uani 1 1 d . . . . .
H16 H 0.201158 0.562759 0.599202 0.092 Uiso 1 1 calc R U . . .
C10 C 0.3525(4) 0.1300(3) 0.6354(2) 0.0753(13) Uani 1 1 d . . . . .
H10 H 0.305706 0.097616 0.658189 0.090 Uiso 1 1 calc R U . . .
C48 C 0.5154(4) 0.5147(4) 0.2104(3) 0.0783(13) Uani 1 1 d . . . . .
H48 H 0.566807 0.462213 0.234196 0.094 Uiso 1 1 calc R U . . .
C63 C 0.0599(4) 0.6784(3) 0.4097(3) 0.0869(15) Uani 1 1 d . . . . .
H63 H 0.038700 0.723280 0.446681 0.104 Uiso 1 1 calc R U . . .
C62 C 0.1633(4) 0.6526(4) 0.3639(3) 0.0866(15) Uani 1 1 d . . . . .
H62 H 0.212636 0.679587 0.369924 0.104 Uiso 1 1 calc R U . . .
C15 C 0.3115(4) 0.5910(3) 0.5152(3) 0.0880(15) Uani 1 1 d . . . . .
H15 H 0.296542 0.654439 0.528667 0.106 Uiso 1 1 calc R U . . .
C31 C 0.1640(3) -0.0148(3) 0.3600(3) 0.0755(13) Uani 1 1 d . . . . .
H31 H 0.162679 -0.014466 0.309628 0.091 Uiso 1 1 calc R U . . .
C43 C 0.8206(4) 0.2206(4) 0.0382(3) 0.0931(16) Uani 1 1 d . . . . .
H43 H 0.857626 0.153480 0.028193 0.112 Uiso 1 1 calc R U . . .
C52 C 0.4043(4) 0.5752(4) 0.1171(3) 0.0869(15) Uani 1 1 d . . . . .
H52 H 0.378616 0.564324 0.077449 0.104 Uiso 1 1 calc R U . . .
C14 C 0.3895(5) 0.5523(4) 0.4534(3) 0.0878(15) Uani 1 1 d . . . . .
H14 H 0.427118 0.589787 0.424523 0.105 Uiso 1 1 calc R U . . .
C44 C 0.8764(4) 0.2819(5) 0.0188(3) 0.0942(17) Uani 1 1 d . . . . .
H44 H 0.951388 0.256569 -0.004281 0.113 Uiso 1 1 calc R U . . .
C45 C 0.8236(4) 0.3789(5) 0.0331(3) 0.0937(17) Uani 1 1 d . . . . .
H45 H 0.862033 0.420715 0.019591 0.112 Uiso 1 1 calc R U . . .
C49 C 0.4757(5) 0.6090(5) 0.2353(3) 0.1011(18) Uani 1 1 d . . . . .
H49 H 0.499063 0.620252 0.275880 0.121 Uiso 1 1 calc R U . . .
C68 C -0.1385(6) 0.7099(5) 0.1737(3) 0.121(2) Uani 1 1 d . . . . .
H68 H -0.156509 0.776598 0.158294 0.146 Uiso 1 1 calc R U . . .
C50 C 0.4015(6) 0.6858(5) 0.1995(5) 0.120(2) Uani 1 1 d . . . . .
H50 H 0.375335 0.750048 0.215471 0.144 Uiso 1 1 calc R U . . .
C70 C -0.1962(5) 0.5801(6) 0.2231(3) 0.120(2) Uani 1 1 d . . . . .
H70 H -0.253348 0.557512 0.240554 0.144 Uiso 1 1 calc R U . . .
C69 C -0.2213(6) 0.6771(7) 0.2022(4) 0.137(3) Uani 1 1 d . . . . .
H69 H -0.295732 0.721680 0.207406 0.164 Uiso 1 1 calc R U . . .
C51 C 0.3653(5) 0.6700(5) 0.1410(4) 0.118(2) Uani 1 1 d . . . . .
H51 H 0.314375 0.723011 0.117207 0.142 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Y1 N3 2.736(4) . ?
Y1 N5 2.287(4) . ?
Y1 N2 2.262(4) . ?
Y1 N4 2.368(4) . ?
Y1 N1 2.304(4) . ?
Y1 C22 2.763(4) . ?
Y1 C21 2.778(4) . ?
Y1 C19 2.801(5) . ?
Y1 C20 2.804(5) . ?
N3 C22 1.404(4) . ?
N3 C19 1.396(4) . ?
N3 C18 1.468(4) . ?
N5 N6 1.412(4) . ?
N5 C59 1.378(4) . ?
N2 C36 1.384(4) . ?
N2 C39 1.378(4) . ?
N4 C60 1.425(4) . ?
N4 C53 1.310(4) . ?
N6 C40 1.278(4) . ?
N1 C4 1.385(4) . ?
N1 C1 1.384(4) . ?
C24 C23 1.558(5) . ?
C24 C29 1.378(5) . ?
C24 C25 1.376(5) . ?
C22 C21 1.355(5) . ?
C22 C23 1.515(5) . ?
C21 H21 0.9800 . ?
C21 C20 1.417(4) . ?
C12 C5 1.547(5) . ?
C12 C17 1.381(5) . ?
C12 C13 1.372(5) . ?
C5 C19 1.526(5) . ?
C5 C4 1.516(5) . ?
C5 C6 1.531(5) . ?
C23 C36 1.520(5) . ?
C23 C30 1.544(5) . ?
C19 C20 1.365(4) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C60 C65 1.381(5) . ?
C60 C61 1.366(5) . ?
C66 C53 1.503(5) . ?
C66 C67 1.350(6) . ?
C66 C71 1.381(5) . ?
C29 H29 0.9300 . ?
C29 C28 1.377(5) . ?
C20 H20 0.9800 . ?
C65 H65 0.9300 . ?
C65 C64 1.380(5) . ?
C4 C3 1.376(5) . ?
C11 H11 0.9300 . ?
C11 C6 1.383(5) . ?
C11 C10 1.394(5) . ?
C41 C40 1.488(5) . ?
C41 C46 1.387(5) . ?
C41 C42 1.369(6) . ?
C25 H25 0.9300 . ?
C25 C26 1.381(5) . ?
C40 C47 1.485(6) . ?
C6 C7 1.386(5) . ?
C17 H17 0.9300 . ?
C17 C16 1.375(5) . ?
C53 C54 1.442(5) . ?
C37 H37 0.9300 . ?
C37 C36 1.353(5) . ?
C37 C38 1.401(5) . ?
C54 C59 1.446(5) . ?
C54 C55 1.415(5) . ?
C59 C58 1.419(5) . ?
C26 H26 0.9300 . ?
C26 C27 1.362(6) . ?
C3 H3 0.9300 . ?
C3 C2 1.401(5) . ?
C58 H58 0.9300 . ?
C58 C57 1.363(5) . ?
C1 H1 0.9300 . ?
C1 C2 1.359(5) . ?
C57 H57 0.9300 . ?
C57 C56 1.388(6) . ?
C30 C35 1.368(5) . ?
C30 C31 1.385(5) . ?
C64 H64 0.9300 . ?
C64 C63 1.359(6) . ?
C28 H28 0.9300 . ?
C28 C27 1.365(5) . ?
C2 H2 0.9300 . ?
C39 H39 0.9300 . ?
C39 C38 1.348(5) . ?
C47 C48 1.379(6) . ?
C47 C52 1.374(6) . ?
C27 H27 0.9300 . ?
C61 H61 0.9300 . ?
C61 C62 1.385(5) . ?
C13 H13 0.9300 . ?
C13 C14 1.380(6) . ?
C38 H38 0.9300 . ?
C67 H67 0.9300 . ?
C67 C68 1.399(7) . ?
C55 H55 0.9300 . ?
C55 C56 1.344(5) . ?
C7 H7 0.9300 . ?
C7 C8 1.385(6) . ?
C8 H8 0.9300 . ?
C8 C9 1.355(6) . ?
C35 H35 0.9300 . ?
C35 C34 1.393(6) . ?
C33 H33 0.9300 . ?
C33 C32 1.356(7) . ?
C33 C34 1.353(7) . ?
C46 H46 0.9300 . ?
C46 C45 1.397(6) . ?
C32 H32 0.9300 . ?
C32 C31 1.371(6) . ?
C42 H42 0.9300 . ?
C42 C43 1.372(6) . ?
C34 H34 0.9300 . ?
C56 H56 0.9300 . ?
C9 H9 0.9300 . ?
C9 C10 1.362(6) . ?
C71 H71 0.9300 . ?
C71 C70 1.365(7) . ?
C16 H16 0.9300 . ?
C16 C15 1.370(6) . ?
C10 H10 0.9300 . ?
C48 H48 0.9300 . ?
C48 C49 1.373(6) . ?
C63 H63 0.9300 . ?
C63 C62 1.373(6) . ?
C62 H62 0.9300 . ?
C15 H15 0.9300 . ?
C15 C14 1.362(6) . ?
C31 H31 0.9300 . ?
C43 H43 0.9300 . ?
C43 C44 1.357(7) . ?
C52 H52 0.9300 . ?
C52 C51 1.374(7) . ?
C14 H14 0.9300 . ?
C44 H44 0.9300 . ?
C44 C45 1.343(7) . ?
C45 H45 0.9300 . ?
C49 H49 0.9300 . ?
C49 C50 1.362(8) . ?
C68 H68 0.9300 . ?
C68 C69 1.355(9) . ?
C50 H50 0.9300 . ?
C50 C51 1.358(8) . ?
C70 H70 0.9300 . ?
C70 C69 1.347(9) . ?
C69 H69 0.9300 . ?
C51 H51 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Y1 C22 29.59(9) . . ?
N3 Y1 C21 47.56(10) . . ?
N3 Y1 C19 29.18(9) . . ?
N3 Y1 C20 47.32(11) . . ?
N5 Y1 N3 161.56(9) . . ?
N5 Y1 N4 72.18(11) . . ?
N5 Y1 N1 105.29(13) . . ?
N5 Y1 C22 146.86(10) . . ?
N5 Y1 C21 142.46(11) . . ?
N5 Y1 C19 164.87(10) . . ?
N5 Y1 C20 150.79(11) . . ?
N2 Y1 N3 72.72(13) . . ?
N2 Y1 N5 90.60(13) . . ?
N2 Y1 N4 118.99(13) . . ?
N2 Y1 N1 104.18(11) . . ?
N2 Y1 C22 64.45(13) . . ?
N2 Y1 C21 88.83(11) . . ?
N2 Y1 C19 101.89(12) . . ?
N2 Y1 C20 111.99(11) . . ?
N4 Y1 N3 122.52(10) . . ?
N4 Y1 C22 100.06(14) . . ?
N4 Y1 C21 75.41(13) . . ?
N4 Y1 C19 108.15(10) . . ?
N4 Y1 C20 80.49(12) . . ?
N1 Y1 N3 72.38(11) . . ?
N1 Y1 N4 136.64(12) . . ?
N1 Y1 C22 101.97(13) . . ?
N1 Y1 C21 111.22(15) . . ?
N1 Y1 C19 63.61(11) . . ?
N1 Y1 C20 87.47(14) . . ?
C22 Y1 C21 28.31(9) . . ?
C22 Y1 C19 48.23(10) . . ?
C22 Y1 C20 47.67(11) . . ?
C21 Y1 C19 47.65(11) . . ?
C21 Y1 C20 29.41(9) . . ?
C19 Y1 C20 28.19(10) . . ?
C22 N3 Y1 76.30(18) . . ?
C22 N3 C18 125.5(3) . . ?
C19 N3 Y1 78.0(2) . . ?
C19 N3 C22 108.6(3) . . ?
C19 N3 C18 125.8(3) . . ?
C18 N3 Y1 114.3(2) . . ?
N6 N5 Y1 119.2(2) . . ?
C59 N5 Y1 114.0(2) . . ?
C59 N5 N6 111.3(3) . . ?
C36 N2 Y1 130.6(2) . . ?
C39 N2 Y1 122.9(3) . . ?
C39 N2 C36 105.1(3) . . ?
C60 N4 Y1 116.4(2) . . ?
C53 N4 Y1 120.1(2) . . ?
C53 N4 C60 122.6(3) . . ?
C40 N6 N5 115.9(3) . . ?
C4 N1 Y1 130.0(2) . . ?
C1 N1 Y1 119.4(3) . . ?
C1 N1 C4 105.3(3) . . ?
C29 C24 C23 120.8(3) . . ?
C25 C24 C23 120.5(3) . . ?
C25 C24 C29 118.7(3) . . ?
N3 C22 Y1 74.11(18) . . ?
N3 C22 C23 122.1(3) . . ?
C21 C22 Y1 76.4(2) . . ?
C21 C22 N3 107.4(3) . . ?
C21 C22 C23 130.3(3) . . ?
C23 C22 Y1 111.0(2) . . ?
Y1 C21 H21 125.1 . . ?
C22 C21 Y1 75.3(2) . . ?
C22 C21 H21 125.1 . . ?
C22 C21 C20 108.5(3) . . ?
C20 C21 Y1 76.3(2) . . ?
C20 C21 H21 125.1 . . ?
C17 C12 C5 120.2(3) . . ?
C13 C12 C5 121.7(3) . . ?
C13 C12 C17 117.9(4) . . ?
C19 C5 C12 109.0(3) . . ?
C19 C5 C6 111.6(3) . . ?
C4 C5 C12 110.8(3) . . ?
C4 C5 C19 106.0(3) . . ?
C4 C5 C6 113.4(3) . . ?
C6 C5 C12 106.1(3) . . ?
C22 C23 C24 109.7(3) . . ?
C22 C23 C36 107.2(3) . . ?
C22 C23 C30 110.7(3) . . ?
C36 C23 C24 110.0(3) . . ?
C36 C23 C30 112.4(3) . . ?
C30 C23 C24 106.8(3) . . ?
N3 C19 Y1 72.79(18) . . ?
N3 C19 C5 122.1(3) . . ?
C5 C19 Y1 111.9(2) . . ?
C20 C19 Y1 76.00(19) . . ?
C20 C19 N3 107.3(3) . . ?
C20 C19 C5 130.3(3) . . ?
N3 C18 H18A 109.5 . . ?
N3 C18 H18B 109.5 . . ?
N3 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C65 C60 N4 125.3(3) . . ?
C61 C60 N4 115.6(3) . . ?
C61 C60 C65 118.8(4) . . ?
C67 C66 C53 120.4(4) . . ?
C67 C66 C71 120.1(4) . . ?
C71 C66 C53 119.4(4) . . ?
C24 C29 H29 120.0 . . ?
C28 C29 C24 120.1(4) . . ?
C28 C29 H29 120.0 . . ?
Y1 C20 H20 125.4 . . ?
C21 C20 Y1 74.3(2) . . ?
C21 C20 H20 125.4 . . ?
C19 C20 Y1 75.8(2) . . ?
C19 C20 C21 108.2(3) . . ?
C19 C20 H20 125.4 . . ?
C60 C65 H65 120.0 . . ?
C64 C65 C60 119.9(4) . . ?
C64 C65 H65 120.0 . . ?
N1 C4 C5 118.0(3) . . ?
C3 C4 N1 110.2(3) . . ?
C3 C4 C5 131.6(4) . . ?
C6 C11 H11 119.2 . . ?
C6 C11 C10 121.5(4) . . ?
C10 C11 H11 119.2 . . ?
C46 C41 C40 121.4(4) . . ?
C42 C41 C40 120.9(4) . . ?
C42 C41 C46 117.7(4) . . ?
C24 C25 H25 119.6 . . ?
C24 C25 C26 120.7(4) . . ?
C26 C25 H25 119.6 . . ?
N6 C40 C41 116.1(4) . . ?
N6 C40 C47 125.9(4) . . ?
C47 C40 C41 117.7(3) . . ?
C11 C6 C5 123.0(3) . . ?
C11 C6 C7 116.6(4) . . ?
C7 C6 C5 120.3(4) . . ?
C12 C17 H17 119.2 . . ?
C16 C17 C12 121.7(4) . . ?
C16 C17 H17 119.2 . . ?
N4 C53 C66 120.6(3) . . ?
N4 C53 C54 121.2(3) . . ?
C54 C53 C66 118.1(3) . . ?
C36 C37 H37 126.3 . . ?
C36 C37 C38 107.5(4) . . ?
C38 C37 H37 126.3 . . ?
N2 C36 C23 116.9(3) . . ?
C37 C36 N2 109.9(3) . . ?
C37 C36 C23 133.0(3) . . ?
C53 C54 C59 123.4(3) . . ?
C55 C54 C53 118.6(4) . . ?
C55 C54 C59 117.2(4) . . ?
N5 C59 C54 121.2(3) . . ?
N5 C59 C58 121.9(4) . . ?
C58 C59 C54 116.9(4) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 C25 120.1(4) . . ?
C27 C26 H26 119.9 . . ?
C4 C3 H3 126.7 . . ?
C4 C3 C2 106.5(4) . . ?
C2 C3 H3 126.7 . . ?
C59 C58 H58 119.0 . . ?
C57 C58 C59 122.0(4) . . ?
C57 C58 H58 119.0 . . ?
N1 C1 H1 124.8 . . ?
C2 C1 N1 110.5(4) . . ?
C2 C1 H1 124.8 . . ?
C58 C57 H57 119.5 . . ?
C58 C57 C56 121.1(4) . . ?
C56 C57 H57 119.5 . . ?
C35 C30 C23 123.1(4) . . ?
C35 C30 C31 117.2(4) . . ?
C31 C30 C23 119.6(4) . . ?
C65 C64 H64 119.5 . . ?
C63 C64 C65 120.9(4) . . ?
C63 C64 H64 119.5 . . ?
C29 C28 H28 119.6 . . ?
C27 C28 C29 120.9(4) . . ?
C27 C28 H28 119.6 . . ?
C3 C2 H2 126.3 . . ?
C1 C2 C3 107.5(4) . . ?
C1 C2 H2 126.3 . . ?
N2 C39 H39 124.5 . . ?
C38 C39 N2 110.9(4) . . ?
C38 C39 H39 124.5 . . ?
C48 C47 C40 120.9(4) . . ?
C52 C47 C40 121.1(4) . . ?
C52 C47 C48 117.8(5) . . ?
C26 C27 C28 119.5(4) . . ?
C26 C27 H27 120.2 . . ?
C28 C27 H27 120.2 . . ?
C60 C61 H61 119.4 . . ?
C60 C61 C62 121.1(4) . . ?
C62 C61 H61 119.4 . . ?
C12 C13 H13 119.7 . . ?
C12 C13 C14 120.7(4) . . ?
C14 C13 H13 119.7 . . ?
C37 C38 H38 126.7 . . ?
C39 C38 C37 106.6(4) . . ?
C39 C38 H38 126.7 . . ?
C66 C67 H67 120.6 . . ?
C66 C67 C68 118.9(5) . . ?
C68 C67 H67 120.6 . . ?
C54 C55 H55 118.0 . . ?
C56 C55 C54 123.9(4) . . ?
C56 C55 H55 118.0 . . ?
C6 C7 H7 119.3 . . ?
C8 C7 C6 121.4(4) . . ?
C8 C7 H7 119.3 . . ?
C7 C8 H8 119.6 . . ?
C9 C8 C7 120.9(4) . . ?
C9 C8 H8 119.6 . . ?
C30 C35 H35 119.4 . . ?
C30 C35 C34 121.2(4) . . ?
C34 C35 H35 119.4 . . ?
C32 C33 H33 119.7 . . ?
C34 C33 H33 119.7 . . ?
C34 C33 C32 120.7(5) . . ?
C41 C46 H46 119.9 . . ?
C41 C46 C45 120.3(5) . . ?
C45 C46 H46 119.9 . . ?
C33 C32 H32 120.2 . . ?
C33 C32 C31 119.5(5) . . ?
C31 C32 H32 120.2 . . ?
C41 C42 H42 119.4 . . ?
C41 C42 C43 121.2(5) . . ?
C43 C42 H42 119.4 . . ?
C35 C34 H34 120.2 . . ?
C33 C34 C35 119.5(5) . . ?
C33 C34 H34 120.2 . . ?
C57 C56 H56 120.7 . . ?
C55 C56 C57 118.7(4) . . ?
C55 C56 H56 120.7 . . ?
C8 C9 H9 120.3 . . ?
C8 C9 C10 119.3(5) . . ?
C10 C9 H9 120.3 . . ?
C66 C71 H71 120.0 . . ?
C70 C71 C66 120.1(5) . . ?
C70 C71 H71 120.0 . . ?
C17 C16 H16 120.3 . . ?
C15 C16 C17 119.4(4) . . ?
C15 C16 H16 120.3 . . ?
C11 C10 H10 119.9 . . ?
C9 C10 C11 120.2(4) . . ?
C9 C10 H10 119.9 . . ?
C47 C48 H48 119.3 . . ?
C49 C48 C47 121.5(5) . . ?
C49 C48 H48 119.3 . . ?
C64 C63 H63 120.2 . . ?
C64 C63 C62 119.7(4) . . ?
C62 C63 H63 120.2 . . ?
C61 C62 H62 120.3 . . ?
C63 C62 C61 119.5(4) . . ?
C63 C62 H62 120.3 . . ?
C16 C15 H15 120.1 . . ?
C14 C15 C16 119.9(5) . . ?
C14 C15 H15 120.1 . . ?
C30 C31 H31 119.1 . . ?
C32 C31 C30 121.8(5) . . ?
C32 C31 H31 119.1 . . ?
C42 C43 H43 119.8 . . ?
C44 C43 C42 120.5(5) . . ?
C44 C43 H43 119.8 . . ?
C47 C52 H52 119.5 . . ?
C47 C52 C51 121.1(5) . . ?
C51 C52 H52 119.5 . . ?
C13 C14 H14 119.7 . . ?
C15 C14 C13 120.5(5) . . ?
C15 C14 H14 119.7 . . ?
C43 C44 H44 119.9 . . ?
C45 C44 C43 120.2(5) . . ?
C45 C44 H44 119.9 . . ?
C46 C45 H45 119.9 . . ?
C44 C45 C46 120.1(5) . . ?
C44 C45 H45 119.9 . . ?
C48 C49 H49 120.5 . . ?
C50 C49 C48 119.0(6) . . ?
C50 C49 H49 120.5 . . ?
C67 C68 H68 119.8 . . ?
C69 C68 C67 120.3(7) . . ?
C69 C68 H68 119.8 . . ?
C49 C50 H50 119.5 . . ?
C51 C50 C49 121.0(6) . . ?
C51 C50 H50 119.5 . . ?
C71 C70 H70 119.9 . . ?
C69 C70 C71 120.2(7) . . ?
C69 C70 H70 119.9 . . ?
C68 C69 H69 119.8 . . ?
C70 C69 C68 120.3(7) . . ?
C70 C69 H69 119.8 . . ?
C52 C51 H51 120.2 . . ?
C50 C51 C52 119.6(6) . . ?
C50 C51 H51 120.2 . . ?

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
Y1 N3 C22 C21 -69.9(2) . . . . ?
Y1 N3 C22 C23 105.1(3) . . . . ?
Y1 N3 C19 C5 -105.5(3) . . . . ?
Y1 N3 C19 C20 68.8(2) . . . . ?
Y1 N5 N6 C40 -90.6(3) . . . . ?
Y1 N5 C59 C54 47.4(4) . . . . ?
Y1 N5 C59 C58 -134.9(3) . . . . ?
Y1 N2 C36 C23 18.1(4) . . . . ?
Y1 N2 C36 C37 -165.6(2) . . . . ?
Y1 N2 C39 C38 167.0(3) . . . . ?
Y1 N4 C60 C65 -109.9(4) . . . . ?
Y1 N4 C60 C61 63.7(4) . . . . ?
Y1 N4 C53 C66 155.4(3) . . . . ?
Y1 N4 C53 C54 -26.8(4) . . . . ?
Y1 N1 C4 C5 -23.5(4) . . . . ?
Y1 N1 C4 C3 152.9(2) . . . . ?
Y1 N1 C1 C2 -156.5(3) . . . . ?
Y1 C22 C21 C20 -69.8(2) . . . . ?
Y1 C22 C23 C24 -87.9(3) . . . . ?
Y1 C22 C23 C36 31.5(3) . . . . ?
Y1 C22 C23 C30 154.5(2) . . . . ?
Y1 C21 C20 C19 -68.9(2) . . . . ?
Y1 C19 C20 C21 67.8(2) . . . . ?
N3 C22 C21 Y1 68.3(2) . . . . ?
N3 C22 C21 C20 -1.5(4) . . . . ?
N3 C22 C23 C24 -171.8(3) . . . . ?
N3 C22 C23 C36 -52.4(4) . . . . ?
N3 C22 C23 C30 70.5(4) . . . . ?
N3 C19 C20 Y1 -66.6(2) . . . . ?
N3 C19 C20 C21 1.2(3) . . . . ?
N5 N6 C40 C41 175.9(3) . . . . ?
N5 N6 C40 C47 -10.1(5) . . . . ?
N5 C59 C58 C57 177.6(4) . . . . ?
N2 C39 C38 C37 0.2(4) . . . . ?
N4 C60 C65 C64 174.3(3) . . . . ?
N4 C60 C61 C62 -174.5(4) . . . . ?
N4 C53 C54 C59 -22.6(5) . . . . ?
N4 C53 C54 C55 167.5(3) . . . . ?
N6 N5 C59 C54 -174.3(3) . . . . ?
N6 N5 C59 C58 3.5(5) . . . . ?
N6 C40 C47 C48 123.1(4) . . . . ?
N6 C40 C47 C52 -61.9(5) . . . . ?
N1 C4 C3 C2 0.3(4) . . . . ?
N1 C1 C2 C3 0.0(4) . . . . ?
C24 C23 C36 N2 86.1(3) . . . . ?
C24 C23 C36 C37 -89.0(5) . . . . ?
C24 C23 C30 C35 -115.7(4) . . . . ?
C24 C23 C30 C31 59.8(4) . . . . ?
C24 C29 C28 C27 0.7(6) . . . . ?
C24 C25 C26 C27 -0.6(6) . . . . ?
C22 N3 C19 Y1 -70.9(2) . . . . ?
C22 N3 C19 C5 -176.4(3) . . . . ?
C22 N3 C19 C20 -2.1(3) . . . . ?
C22 C21 C20 Y1 69.0(2) . . . . ?
C22 C21 C20 C19 0.2(4) . . . . ?
C22 C23 C36 N2 -33.1(4) . . . . ?
C22 C23 C36 C37 151.7(4) . . . . ?
C22 C23 C30 C35 3.7(5) . . . . ?
C22 C23 C30 C31 179.2(3) . . . . ?
C21 C22 C23 C24 1.9(5) . . . . ?
C21 C22 C23 C36 121.3(4) . . . . ?
C21 C22 C23 C30 -115.8(4) . . . . ?
C12 C5 C19 Y1 88.3(3) . . . . ?
C12 C5 C19 N3 171.2(3) . . . . ?
C12 C5 C19 C20 -1.7(5) . . . . ?
C12 C5 C4 N1 -82.5(4) . . . . ?
C12 C5 C4 C3 102.0(4) . . . . ?
C12 C5 C6 C11 114.8(4) . . . . ?
C12 C5 C6 C7 -60.9(4) . . . . ?
C12 C17 C16 C15 -0.7(6) . . . . ?
C12 C13 C14 C15 0.2(7) . . . . ?
C5 C12 C17 C16 175.7(3) . . . . ?
C5 C12 C13 C14 -175.4(4) . . . . ?
C5 C19 C20 Y1 107.1(3) . . . . ?
C5 C19 C20 C21 174.9(3) . . . . ?
C5 C4 C3 C2 176.0(3) . . . . ?
C5 C6 C7 C8 177.6(3) . . . . ?
C23 C24 C29 C28 174.9(3) . . . . ?
C23 C24 C25 C26 -174.9(3) . . . . ?
C23 C22 C21 Y1 -106.2(4) . . . . ?
C23 C22 C21 C20 -175.9(3) . . . . ?
C23 C30 C35 C34 179.0(3) . . . . ?
C23 C30 C31 C32 -178.9(4) . . . . ?
C19 N3 C22 Y1 72.1(2) . . . . ?
C19 N3 C22 C21 2.3(3) . . . . ?
C19 N3 C22 C23 177.3(3) . . . . ?
C19 C5 C4 N1 35.5(4) . . . . ?
C19 C5 C4 C3 -139.9(4) . . . . ?
C19 C5 C6 C11 -3.8(5) . . . . ?
C19 C5 C6 C7 -179.5(3) . . . . ?
C18 N3 C22 Y1 -110.3(3) . . . . ?
C18 N3 C22 C21 179.9(3) . . . . ?
C18 N3 C22 C23 -5.1(5) . . . . ?
C18 N3 C19 Y1 111.4(3) . . . . ?
C18 N3 C19 C5 5.9(5) . . . . ?
C18 N3 C19 C20 -179.8(3) . . . . ?
C60 N4 C53 C66 -14.2(5) . . . . ?
C60 N4 C53 C54 163.6(3) . . . . ?
C60 C65 C64 C63 -0.6(6) . . . . ?
C60 C61 C62 C63 -0.2(7) . . . . ?
C66 C53 C54 C59 155.2(4) . . . . ?
C66 C53 C54 C55 -14.6(5) . . . . ?
C66 C67 C68 C69 -0.3(8) . . . . ?
C66 C71 C70 C69 -2.3(9) . . . . ?
C29 C24 C23 C22 110.3(4) . . . . ?
C29 C24 C23 C36 -7.4(4) . . . . ?
C29 C24 C23 C30 -129.7(3) . . . . ?
C29 C24 C25 C26 2.4(5) . . . . ?
C29 C28 C27 C26 1.0(7) . . . . ?
C65 C60 C61 C62 -0.4(6) . . . . ?
C65 C64 C63 C62 0.0(7) . . . . ?
C4 N1 C1 C2 0.2(4) . . . . ?
C4 C5 C19 Y1 -31.0(3) . . . . ?
C4 C5 C19 N3 51.9(4) . . . . ?
C4 C5 C19 C20 -121.0(4) . . . . ?
C4 C5 C6 C11 -123.3(4) . . . . ?
C4 C5 C6 C7 60.9(4) . . . . ?
C4 C3 C2 C1 -0.2(4) . . . . ?
C11 C6 C7 C8 1.6(5) . . . . ?
C41 C40 C47 C48 -63.0(5) . . . . ?
C41 C40 C47 C52 111.9(4) . . . . ?
C41 C46 C45 C44 -0.8(7) . . . . ?
C41 C42 C43 C44 0.3(7) . . . . ?
C25 C24 C23 C22 -72.4(4) . . . . ?
C25 C24 C23 C36 169.9(3) . . . . ?
C25 C24 C23 C30 47.6(4) . . . . ?
C25 C24 C29 C28 -2.4(5) . . . . ?
C25 C26 C27 C28 -1.1(6) . . . . ?
C40 C41 C46 C45 -176.3(4) . . . . ?
C40 C41 C42 C43 176.5(4) . . . . ?
C40 C47 C48 C49 174.8(4) . . . . ?
C40 C47 C52 C51 -174.0(4) . . . . ?
C6 C5 C19 Y1 -154.9(2) . . . . ?
C6 C5 C19 N3 -72.0(4) . . . . ?
C6 C5 C19 C20 115.2(4) . . . . ?
C6 C5 C4 N1 158.3(3) . . . . ?
C6 C5 C4 C3 -17.2(5) . . . . ?
C6 C11 C10 C9 0.6(6) . . . . ?
C6 C7 C8 C9 -0.5(6) . . . . ?
C17 C12 C5 C19 74.3(4) . . . . ?
C17 C12 C5 C4 -169.5(3) . . . . ?
C17 C12 C5 C6 -46.1(4) . . . . ?
C17 C12 C13 C14 0.0(6) . . . . ?
C17 C16 C15 C14 0.9(7) . . . . ?
C53 N4 C60 C65 60.0(5) . . . . ?
C53 N4 C60 C61 -126.3(4) . . . . ?
C53 C66 C67 C68 -175.1(4) . . . . ?
C53 C66 C71 C70 176.4(4) . . . . ?
C53 C54 C59 N5 11.3(5) . . . . ?
C53 C54 C59 C58 -166.6(3) . . . . ?
C53 C54 C55 C56 170.6(4) . . . . ?
C36 N2 C39 C38 -0.5(4) . . . . ?
C36 C23 C30 C35 123.6(4) . . . . ?
C36 C23 C30 C31 -60.9(4) . . . . ?
C36 C37 C38 C39 0.1(4) . . . . ?
C54 C59 C58 C57 -4.5(6) . . . . ?
C54 C55 C56 C57 -2.8(7) . . . . ?
C59 N5 N6 C40 133.5(3) . . . . ?
C59 C54 C55 C56 0.1(6) . . . . ?
C59 C58 C57 C56 2.0(7) . . . . ?
C58 C57 C56 C55 1.7(7) . . . . ?
C1 N1 C4 C5 -176.7(3) . . . . ?
C1 N1 C4 C3 -0.3(4) . . . . ?
C30 C23 C36 N2 -155.0(3) . . . . ?
C30 C23 C36 C37 29.8(5) . . . . ?
C30 C35 C34 C33 -0.5(7) . . . . ?
C64 C63 C62 C61 0.4(7) . . . . ?
C39 N2 C36 C23 -175.8(3) . . . . ?
C39 N2 C36 C37 0.5(4) . . . . ?
C47 C48 C49 C50 -0.9(7) . . . . ?
C47 C52 C51 C50 -0.9(8) . . . . ?
C61 C60 C65 C64 0.8(6) . . . . ?
C13 C12 C5 C19 -110.4(4) . . . . ?
C13 C12 C5 C4 5.8(4) . . . . ?
C13 C12 C5 C6 129.3(4) . . . . ?
C13 C12 C17 C16 0.2(6) . . . . ?
C38 C37 C36 N2 -0.4(4) . . . . ?
C38 C37 C36 C23 175.1(4) . . . . ?
C67 C66 C53 N4 82.3(5) . . . . ?
C67 C66 C53 C54 -95.5(5) . . . . ?
C67 C66 C71 C70 0.4(7) . . . . ?
C67 C68 C69 C70 -1.5(11) . . . . ?
C55 C54 C59 N5 -178.7(3) . . . . ?
C55 C54 C59 C58 3.4(5) . . . . ?
C7 C8 C9 C10 -0.6(7) . . . . ?
C8 C9 C10 C11 0.6(7) . . . . ?
C35 C30 C31 C32 -3.1(6) . . . . ?
C33 C32 C31 C30 -0.1(8) . . . . ?
C46 C41 C40 N6 158.5(4) . . . . ?
C46 C41 C40 C47 -16.0(5) . . . . ?
C46 C41 C42 C43 -0.9(6) . . . . ?
C32 C33 C34 C35 -2.8(8) . . . . ?
C42 C41 C40 N6 -18.8(5) . . . . ?
C42 C41 C40 C47 166.7(4) . . . . ?
C42 C41 C46 C45 1.1(6) . . . . ?
C42 C43 C44 C45 0.0(8) . . . . ?
C34 C33 C32 C31 3.1(9) . . . . ?
C71 C66 C53 N4 -93.6(5) . . . . ?
C71 C66 C53 C54 88.5(5) . . . . ?
C71 C66 C67 C68 0.9(7) . . . . ?
C71 C70 C69 C68 2.8(11) . . . . ?
C16 C15 C14 C13 -0.7(7) . . . . ?
C10 C11 C6 C5 -177.5(3) . . . . ?
C10 C11 C6 C7 -1.6(5) . . . . ?
C48 C47 C52 C51 1.2(7) . . . . ?
C48 C49 C50 C51 1.2(9) . . . . ?
C31 C30 C35 C34 3.4(6) . . . . ?
C43 C44 C45 C46 0.2(8) . . . . ?
C52 C47 C48 C49 -0.3(6) . . . . ?
C49 C50 C51 C52 -0.3(10) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.010 0.000 0.000 677.2 156.1 ?

_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_8a
_database_code_depnum_ccdc_archive 'CCDC 2193002'
loop_
_audit_author_name
_audit_author_address
'Dianjun Guo'
;Anhui Normal University
China
;
_audit_update_record             
;
2022-08-13 deposited with the CCDC.	2023-07-19 downloaded from the CCDC.
;
_audit_creation_date             2022-05-25
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H21 N3'
_chemical_formula_sum            'C26 H21 N3'
_chemical_formula_weight         375.46
_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                   9.90(3)
_cell_length_b                   10.39(3)
_cell_length_c                   10.65(3)
_cell_angle_alpha                76.10(3)
_cell_angle_beta                 74.76(3)
_cell_angle_gamma                89.66(3)
_cell_volume                     1025(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2325
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      23.13
_cell_measurement_theta_min      2.49
_shelx_estimated_absorpt_T_max   0.986
_shelx_estimated_absorpt_T_min   0.984
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6344
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0778 before and 0.0524 after correction.
The Ratio of minimum to maximum transmission is 0.8509.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light black'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.217
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             396
_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  0.0424
_diffrn_reflns_av_unetI/netI     0.0579
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            12167
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.540
_diffrn_reflns_theta_min         2.023
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2557
_reflns_number_total             4648
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.153
_refine_diff_density_min         -0.200
_refine_diff_density_rms         0.039
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.969
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         4648
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1045
_refine_ls_R_factor_gt           0.0541
_refine_ls_restrained_S_all      0.969
_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)+(0.0661P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1223
_refine_ls_wR_factor_ref         0.1446
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H2(0.063) H18(0.056) H7(0.061) H15(0.058) H13(0.057) H17(0.061)
 H12(0.064) H3(0.065) H26(0.063) H16(0.062) H6(0.071) H5(0.071) H25(0.073)
 H4(0.075) H22(0.075) H11(0.076) H9(0.076) H24(0.084) H23(0.089) H10(0.09)
 Fixed X: H2(0.246374) H1(0.370292) H18(0.186685) H7(0.292512) H15(0.082235)
 H13(0.133695) H17(0.079862) H12(0.236003) H3(0.157544) H26(0.070023)
 H16(0.025343) H6(0.271058) H5(0.197151) H25(0.077863) H4(0.137236)
 H22(0.484984) H11(0.472319) H9(0.504529) H24(0.288764) H23(0.49234)
 H10(0.605663)
 Fixed Y: H2(0.521192) H1(0.519258) H18(0.111541) H7(0.86701) H15(0.293686)
 H13(0.761274) H17(-0.019335) H12(0.914462) H3(0.497805) H26(0.262089)
 H16(0.073795) H6(0.931161) H5(0.779511) H25(0.193096) H4(0.563118)
 H22(0.338533) H11(0.972254) H9(0.723409) H24(0.18815) H23(0.262649)
 H10(0.875638)
 Fixed Z: H2(0.481061) H1(0.212243) H18(0.407349) H7(0.700687) H15(0.772904)
 H13(0.463669) H17(0.615631) H12(0.265921) H3(0.914896) H26(0.245081)
 H16(0.798625) H6(0.897105) H5(1.10135) H25(0.053119) H4(1.109445) H22(0.12129)
 H11(0.206896) H9(0.545363) H24(-0.099639) H23(-0.06686) H10(0.346178)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N3 N 0.19322(15) 0.51375(14) 0.67293(14) 0.0493(4) Uani 1 1 d . . . . .
N2 N 0.21135(16) 0.46892(14) 0.55906(14) 0.0526(4) Uani 1 1 d . . . . .
H2 H 0.246374 0.521192 0.481061 0.063 Uiso 1 1 calc R U . . .
N1 N 0.33132(18) 0.47650(15) 0.30432(15) 0.0653(5) Uani 1 1 d . . . . .
H1 H 0.370292 0.519258 0.212243 0.139(11) Uiso 1 1 d R . . . .
C8 C 0.30772(17) 0.72710(16) 0.52752(16) 0.0405(4) Uani 1 1 d . . . . .
C19 C 0.20185(17) 0.28452(16) 0.45819(16) 0.0414(4) Uani 1 1 d . . . . .
C2 C 0.22732(17) 0.67467(16) 0.78566(17) 0.0417(4) Uani 1 1 d . . . . .
C14 C 0.17228(17) 0.33831(16) 0.57220(16) 0.0411(4) Uani 1 1 d . . . . .
C21 C 0.27676(18) 0.30788(16) 0.20328(17) 0.0453(4) Uani 1 1 d . . . . .
C1 C 0.24114(17) 0.63277(16) 0.65922(16) 0.0414(4) Uani 1 1 d . . . . .
C18 C 0.16599(18) 0.14942(17) 0.48042(18) 0.0468(4) Uani 1 1 d . . . . .
H18 H 0.186685 0.111541 0.407349 0.056 Uiso 1 1 calc R U . . .
C20 C 0.27287(18) 0.36365(17) 0.32167(17) 0.0474(4) Uani 1 1 d . . . . .
C7 C 0.26117(18) 0.80495(17) 0.78273(18) 0.0507(5) Uani 1 1 d . . . . .
H7 H 0.292512 0.867010 0.700687 0.061 Uiso 1 1 calc R U . . .
C15 C 0.10441(18) 0.25771(17) 0.69856(17) 0.0484(5) Uani 1 1 d . . . . .
H15 H 0.082235 0.293686 0.772904 0.058 Uiso 1 1 calc R U . . .
C13 C 0.22910(18) 0.78461(17) 0.44118(17) 0.0472(5) Uani 1 1 d . . . . .
H13 H 0.133695 0.761274 0.463669 0.057 Uiso 1 1 calc R U . . .
C17 C 0.10184(19) 0.07029(17) 0.60469(19) 0.0504(5) Uani 1 1 d . . . . .
H17 H 0.079862 -0.019335 0.615631 0.061 Uiso 1 1 calc R U . . .
C12 C 0.2904(2) 0.87593(18) 0.32241(18) 0.0534(5) Uani 1 1 d . . . . .
H12 H 0.236003 0.914462 0.265921 0.064 Uiso 1 1 calc R U . . .
C3 C 0.1810(2) 0.58568(18) 0.91028(18) 0.0545(5) Uani 1 1 d . . . . .
H3 H 0.157544 0.497805 0.914896 0.065 Uiso 1 1 calc R U . . .
C26 C 0.15550(19) 0.26338(18) 0.18203(18) 0.0528(5) Uani 1 1 d . . . . .
H26 H 0.070023 0.262089 0.245081 0.063 Uiso 1 1 calc R U . . .
C16 C 0.07027(18) 0.12618(18) 0.71387(18) 0.0514(5) Uani 1 1 d . . . . .
H16 H 0.025343 0.073795 0.798625 0.062 Uiso 1 1 calc R U . . .
C6 C 0.2487(2) 0.8433(2) 0.9006(2) 0.0590(5) Uani 1 1 d . . . . .
H6 H 0.271058 0.931161 0.897105 0.071 Uiso 1 1 calc R U . . .
C5 C 0.2039(2) 0.7534(2) 1.0224(2) 0.0589(5) Uani 1 1 d . . . . .
H5 H 0.197151 0.779511 1.101350 0.071 Uiso 1 1 calc R U . . .
C25 C 0.1603(2) 0.22076(19) 0.0677(2) 0.0607(5) Uani 1 1 d . . . . .
H25 H 0.077863 0.193096 0.053119 0.073 Uiso 1 1 calc R U . . .
C4 C 0.1691(2) 0.6245(2) 1.02700(18) 0.0622(5) Uani 1 1 d . . . . .
H4 H 0.137236 0.563118 1.109445 0.075 Uiso 1 1 calc R U . . .
C22 C 0.4026(2) 0.3080(2) 0.10881(19) 0.0625(6) Uani 1 1 d . . . . .
H22 H 0.484984 0.338533 0.121290 0.075 Uiso 1 1 calc R U . . .
C11 C 0.4311(2) 0.9103(2) 0.28700(19) 0.0634(6) Uani 1 1 d . . . . .
H11 H 0.472319 0.972254 0.206896 0.076 Uiso 1 1 calc R U . . .
C9 C 0.44924(19) 0.7618(2) 0.48973(19) 0.0633(6) Uani 1 1 d . . . . .
H9 H 0.504529 0.723409 0.545363 0.076 Uiso 1 1 calc R U . . .
C24 C 0.2857(3) 0.2191(2) -0.0240(2) 0.0701(6) Uani 1 1 d . . . . .
H24 H 0.288764 0.188150 -0.099639 0.084 Uiso 1 1 calc R U . . .
C23 C 0.4070(2) 0.2631(2) -0.0042(2) 0.0745(7) Uani 1 1 d . . . . .
H23 H 0.492340 0.262649 -0.066860 0.089 Uiso 1 1 calc R U . . .
C10 C 0.5100(2) 0.8531(2) 0.3701(2) 0.0751(7) Uani 1 1 d . . . . .
H10 H 0.605663 0.875638 0.346178 0.090 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N3 N2 1.370(4) . ?
N3 C1 1.288(4) . ?
N2 H2 0.8600 . ?
N2 C14 1.377(4) . ?
N1 H1 0.9498 . ?
N1 C20 1.262(4) . ?
C8 C1 1.491(4) . ?
C8 C13 1.384(3) . ?
C8 C9 1.377(4) . ?
C19 C14 1.418(4) . ?
C19 C18 1.398(5) . ?
C19 C20 1.477(4) . ?
C2 C1 1.485(4) . ?
C2 C7 1.387(4) . ?
C2 C3 1.387(4) . ?
C14 C15 1.398(3) . ?
C21 C20 1.501(4) . ?
C21 C26 1.381(4) . ?
C21 C22 1.380(4) . ?
C18 H18 0.9300 . ?
C18 C17 1.369(4) . ?
C7 H7 0.9300 . ?
C7 C6 1.381(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.370(4) . ?
C13 H13 0.9300 . ?
C13 C12 1.377(3) . ?
C17 H17 0.9300 . ?
C17 C16 1.385(4) . ?
C12 H12 0.9300 . ?
C12 C11 1.370(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.373(4) . ?
C26 H26 0.9300 . ?
C26 C25 1.382(4) . ?
C16 H16 0.9300 . ?
C6 H6 0.9300 . ?
C6 C5 1.369(4) . ?
C5 H5 0.9300 . ?
C5 C4 1.372(5) . ?
C25 H25 0.9300 . ?
C25 C24 1.366(4) . ?
C4 H4 0.9300 . ?
C22 H22 0.9300 . ?
C22 C23 1.382(4) . ?
C11 H11 0.9300 . ?
C11 C10 1.362(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.381(4) . ?
C24 H24 0.9300 . ?
C24 C23 1.373(4) . ?
C23 H23 0.9300 . ?
C10 H10 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 N3 N2 117.54(17) . . ?
N3 N2 H2 120.7 . . ?
N3 N2 C14 118.56(16) . . ?
C14 N2 H2 120.7 . . ?
C20 N1 H1 112.9 . . ?
C13 C8 C1 121.2(2) . . ?
C9 C8 C1 120.73(16) . . ?
C9 C8 C13 118.0(2) . . ?
C14 C19 C20 122.7(2) . . ?
C18 C19 C14 117.03(18) . . ?
C18 C19 C20 120.23(17) . . ?
C7 C2 C1 120.81(16) . . ?
C3 C2 C1 121.5(2) . . ?
C3 C2 C7 117.7(2) . . ?
N2 C14 C19 120.30(17) . . ?
N2 C14 C15 120.03(18) . . ?
C15 C14 C19 119.7(2) . . ?
C26 C21 C20 121.35(17) . . ?
C22 C21 C20 119.8(2) . . ?
C22 C21 C26 118.8(2) . . ?
N3 C1 C8 124.42(19) . . ?
N3 C1 C2 115.87(17) . . ?
C2 C1 C8 119.7(2) . . ?
C19 C18 H18 118.5 . . ?
C17 C18 C19 123.06(19) . . ?
C17 C18 H18 118.5 . . ?
N1 C20 C19 120.53(19) . . ?
N1 C20 C21 120.07(19) . . ?
C19 C20 C21 119.4(2) . . ?
C2 C7 H7 119.7 . . ?
C6 C7 C2 120.60(18) . . ?
C6 C7 H7 119.7 . . ?
C14 C15 H15 119.7 . . ?
C16 C15 C14 120.61(19) . . ?
C16 C15 H15 119.7 . . ?
C8 C13 H13 119.6 . . ?
C12 C13 C8 120.8(2) . . ?
C12 C13 H13 119.6 . . ?
C18 C17 H17 120.6 . . ?
C18 C17 C16 118.8(3) . . ?
C16 C17 H17 120.6 . . ?
C13 C12 H12 119.8 . . ?
C11 C12 C13 120.37(19) . . ?
C11 C12 H12 119.8 . . ?
C2 C3 H3 119.3 . . ?
C4 C3 C2 121.4(3) . . ?
C4 C3 H3 119.3 . . ?
C21 C26 H26 119.8 . . ?
C21 C26 C25 120.44(19) . . ?
C25 C26 H26 119.8 . . ?
C15 C16 C17 120.82(19) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 H16 119.6 . . ?
C7 C6 H6 119.7 . . ?
C5 C6 C7 120.7(3) . . ?
C5 C6 H6 119.7 . . ?
C6 C5 H5 120.3 . . ?
C6 C5 C4 119.4(2) . . ?
C4 C5 H5 120.3 . . ?
C26 C25 H25 119.8 . . ?
C24 C25 C26 120.3(2) . . ?
C24 C25 H25 119.8 . . ?
C3 C4 H4 119.9 . . ?
C5 C4 C3 120.21(19) . . ?
C5 C4 H4 119.9 . . ?
C21 C22 H22 119.7 . . ?
C21 C22 C23 120.5(2) . . ?
C23 C22 H22 119.7 . . ?
C12 C11 H11 120.3 . . ?
C10 C11 C12 119.4(2) . . ?
C10 C11 H11 120.3 . . ?
C8 C9 H9 119.6 . . ?
C8 C9 C10 120.75(19) . . ?
C10 C9 H9 119.6 . . ?
C25 C24 H24 120.1 . . ?
C25 C24 C23 119.8(3) . . ?
C23 C24 H24 120.1 . . ?
C22 C23 H23 120.0 . . ?
C24 C23 C22 120.1(2) . . ?
C24 C23 H23 120.0 . . ?
C11 C10 C9 120.6(2) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?

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
N3 N2 C14 C19 -173.79(14) . . . . ?
N3 N2 C14 C15 5.5(2) . . . . ?
N2 N3 C1 C8 3.5(3) . . . . ?
N2 N3 C1 C2 -176.33(14) . . . . ?
N2 C14 C15 C16 -177.24(16) . . . . ?
C8 C13 C12 C11 0.7(3) . . . . ?
C8 C9 C10 C11 -0.2(3) . . . . ?
C19 C14 C15 C16 2.1(3) . . . . ?
C19 C18 C17 C16 0.2(3) . . . . ?
C2 C7 C6 C5 0.5(3) . . . . ?
C2 C3 C4 C5 -0.4(3) . . . . ?
C14 C19 C18 C17 1.7(3) . . . . ?
C14 C19 C20 N1 12.1(3) . . . . ?
C14 C19 C20 C21 -168.74(16) . . . . ?
C14 C15 C16 C17 -0.2(3) . . . . ?
C21 C26 C25 C24 1.6(3) . . . . ?
C21 C22 C23 C24 0.6(3) . . . . ?
C1 N3 N2 C14 174.31(15) . . . . ?
C1 C8 C13 C12 177.19(15) . . . . ?
C1 C8 C9 C10 -177.48(19) . . . . ?
C1 C2 C7 C6 -179.71(16) . . . . ?
C1 C2 C3 C4 179.64(17) . . . . ?
C18 C19 C14 N2 176.57(15) . . . . ?
C18 C19 C14 C15 -2.8(2) . . . . ?
C18 C19 C20 N1 -165.18(18) . . . . ?
C18 C19 C20 C21 14.0(2) . . . . ?
C18 C17 C16 C15 -1.0(3) . . . . ?
C20 C19 C14 N2 -0.8(3) . . . . ?
C20 C19 C14 C15 179.86(15) . . . . ?
C20 C19 C18 C17 179.08(16) . . . . ?
C20 C21 C26 C25 175.60(16) . . . . ?
C20 C21 C22 C23 -176.80(18) . . . . ?
C7 C2 C1 N3 -172.93(16) . . . . ?
C7 C2 C1 C8 7.2(2) . . . . ?
C7 C2 C3 C4 -0.1(3) . . . . ?
C7 C6 C5 C4 -1.0(3) . . . . ?
C13 C8 C1 N3 71.4(2) . . . . ?
C13 C8 C1 C2 -108.8(2) . . . . ?
C13 C8 C9 C10 1.1(3) . . . . ?
C13 C12 C11 C10 0.2(3) . . . . ?
C12 C11 C10 C9 -0.5(3) . . . . ?
C3 C2 C1 N3 7.3(2) . . . . ?
C3 C2 C1 C8 -172.50(16) . . . . ?
C3 C2 C7 C6 0.0(3) . . . . ?
C26 C21 C20 N1 -126.8(2) . . . . ?
C26 C21 C20 C19 54.1(2) . . . . ?
C26 C21 C22 C23 -0.7(3) . . . . ?
C26 C25 C24 C23 -1.7(3) . . . . ?
C6 C5 C4 C3 0.9(3) . . . . ?
C25 C24 C23 C22 0.5(3) . . . . ?
C22 C21 C20 N1 49.3(3) . . . . ?
C22 C21 C20 C19 -129.89(19) . . . . ?
C22 C21 C26 C25 -0.5(3) . . . . ?
C9 C8 C1 N3 -110.1(2) . . . . ?
C9 C8 C1 C2 69.7(2) . . . . ?
C9 C8 C13 C12 -1.3(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_7j
_database_code_depnum_ccdc_archive 'CCDC 2193001'
loop_
_audit_author_name
_audit_author_address
'Dianjun Guo'
;Anhui Normal University
China
;
_audit_update_record             
;
2022-08-13 deposited with the CCDC.	2023-07-19 downloaded from the CCDC.
;
_audit_creation_date             2022-07-25
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H47 N4 O Y'
_chemical_formula_sum            'C54 H47 N4 O Y'
_chemical_formula_weight         856.86
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.74(3)
_cell_length_b                   13.66(3)
_cell_length_c                   17.96(5)
_cell_angle_alpha                85.25(4)
_cell_angle_beta                 76.64(3)
_cell_angle_gamma                74.83(7)
_cell_volume                     2473(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6302
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      23.20
_cell_measurement_theta_min      2.20
_shelx_estimated_absorpt_T_max   0.793
_shelx_estimated_absorpt_T_min   0.775
_exptl_absorpt_coefficient_mu    1.218
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4832
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0944 before and 0.0519 after correction.
The Ratio of minimum to maximum transmission is 0.6481.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light black'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.151
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             892
_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  0.0665
_diffrn_reflns_av_unetI/netI     0.1051
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            28928
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.574
_diffrn_reflns_theta_min         1.545
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6191
_reflns_number_total             11192
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.624
_refine_diff_density_min         -0.354
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     588
_refine_ls_number_reflns         11192
_refine_ls_number_restraints     249
_refine_ls_R_factor_all          0.1264
_refine_ls_R_factor_gt           0.0630
_refine_ls_restrained_S_all      0.978
_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)+(0.0823P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1430
_refine_ls_wR_factor_ref         0.1643
_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
 O1-C51 \\sim O1A-C51A
 with sigma of 0.02
 O1-C54 \\sim O1A-C54A
 with sigma of 0.02
 C51-C52 \\sim C51A-C52A
 with sigma of 0.02
 C54-C53 \\sim C54A-C53A
 with sigma of 0.02
 C53-C52 \\sim C53A-C52A
 with sigma of 0.02
 Y1-C51 \\sim Y1-C51A
 with sigma of 0.04
 Y1-C54 \\sim Y1-C54A
 with sigma of 0.04
 O1-C53 \\sim O1A-C53A
 with sigma of 0.04
 O1-C52 \\sim O1A-C52A
 with sigma of 0.04
 C51-C54 \\sim C51A-C54A
 with sigma of 0.04
 C51-C53 \\sim C51A-C53A
 with sigma of 0.04
 C54-C52 \\sim C54A-C52A
 with sigma of 0.04
 Y1-O1 \\sim Y1-O1A
 with sigma of 0.02
 O1A-C54A \\sim O1-C54 \\sim O1-C51 \\sim O1A-C51A
 with sigma of 0.02
 C54A-C53A \\sim C54-C53 \\sim C52-C51 \\sim C52A-C51A
 with sigma of 0.02
 C53A-C52A \\sim C53-C52
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O1 \\sim C51 \\sim C54 \\sim C53 \\sim C52 \\sim C51A \\sim C52A \\sim C53A
\\sim C54A \\sim O1A: within 2A with sigma of 0.01 and sigma for terminal atoms
of 0.02 within 2A
Uanis(O1A) \\sim Ueq, Uanis(O1) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 C52, C54, C53, C51, O1
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C52A, C54A, C53A, O1A, C51A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
5. Others
 Sof(C51A)=Sof(H51C)=Sof(H51D)=Sof(C52A)=Sof(H52C)=Sof(H52D)=Sof(C53A)=
 Sof(H53C)=Sof(H53D)=Sof(C54A)=Sof(H54C)=Sof(H54D)=Sof(O1A)=1-FVAR(1)
 Sof(O1)=Sof(C51)=Sof(H51A)=Sof(H51B)=Sof(C54)=Sof(H54A)=Sof(H54B)=Sof(C53)=
 Sof(H53A)=Sof(H53B)=Sof(C52)=Sof(H52A)=Sof(H52B)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C20(H20), C19(H19)
6.b Secondary CH2 refined with riding coordinates:
 C51(H51A,H51B), C54(H54A,H54B), C53(H53A,H53B), C52(H52A,H52B), C51A(H51C,
 H51D), C52A(H52C,H52D), C53A(H53C,H53D), C54A(H54C,H54D)
6.c Aromatic/amide H refined with riding coordinates:
 C31(H31), C25(H25), C29(H29), C2(H2), C1(H1), C37(H37), C17(H17), C38(H38),
 C3(H3), C39(H39), C32(H32), C35(H35), C11(H11), C28(H28), C41(H41), C50(H50),
 C27(H27), C7(H7), C13(H13), C26(H26), C16(H16), C8(H8), C15(H15), C10(H10),
 C14(H14), C42(H42), C47(H47), C44(H44), C40(H40), C9(H9), C34(H34), C49(H49),
 C43(H43), C48(H48)
6.d Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Y1 Y 0.43816(3) 0.26172(3) 0.76448(2) 0.04705(14) Uani 1 1 d D . . . .
N3 N 0.1787(3) 0.3627(2) 0.82226(14) 0.0397(7) Uani 1 1 d . . . . .
C20 C 0.2034(3) 0.2050(3) 0.78787(17) 0.0387(8) Uani 1 1 d . . . . .
H20 H 0.195151 0.134985 0.790697 0.046 Uiso 1 1 calc R U . . .
C5 C 0.1861(4) 0.4626(3) 0.69452(19) 0.0478(9) Uani 1 1 d . . . . .
N2 N 0.4055(3) 0.4360(3) 0.72775(17) 0.0572(8) Uani 1 1 d . . . . .
C21 C 0.1871(3) 0.2635(3) 0.84969(17) 0.0380(8) Uani 1 1 d . . . . .
C18 C 0.1876(3) 0.3663(3) 0.74271(18) 0.0415(8) Uani 1 1 d . . . . .
N1 N 0.4062(3) 0.2734(2) 0.89784(16) 0.0536(8) Uani 1 1 d . . . . .
C19 C 0.2057(3) 0.2690(3) 0.72144(18) 0.0396(8) Uani 1 1 d . . . . .
H19 H 0.199574 0.249588 0.671346 0.048 Uiso 1 1 calc R U . . .
O1 O 0.6576(10) 0.2324(12) 0.7751(12) 0.084(2) Uani 0.495(14) 1 d D U P A 1
C30 C 0.2187(4) 0.1157(3) 0.94066(18) 0.0468(9) Uani 1 1 d . . . . .
N4 N 0.5712(3) 0.2435(3) 0.62697(19) 0.0661(9) Uani 1 1 d . . . . .
C24 C 0.0495(4) 0.2730(3) 0.9853(2) 0.0502(10) Uani 1 1 d . . . . .
C23 C 0.1870(3) 0.2325(3) 0.93335(18) 0.0448(9) Uani 1 1 d . . . . .
C31 C 0.1316(4) 0.0636(3) 0.9280(2) 0.0510(9) Uani 1 1 d . . . . .
H31 H 0.052006 0.099801 0.916203 0.061 Uiso 1 1 calc R U . . .
C12 C 0.2092(4) 0.4352(3) 0.6093(2) 0.0560(10) Uani 1 1 d . . . . .
C4 C 0.2971(4) 0.5038(3) 0.70882(19) 0.0544(10) Uani 1 1 d . . . . .
C36 C 0.2930(4) 0.2732(3) 0.95409(19) 0.0489(9) Uani 1 1 d . . . . .
C6 C 0.0483(4) 0.5390(3) 0.7136(2) 0.0579(10) Uani 1 1 d . . . . .
C25 C -0.0584(4) 0.3254(3) 0.9581(2) 0.0633(12) Uani 1 1 d . . . . .
H25 H -0.048563 0.339718 0.905782 0.076 Uiso 1 1 calc R U . . .
C22 C 0.1604(4) 0.4517(3) 0.86871(19) 0.0526(10) Uani 1 1 d . . . . .
H22A H 0.240727 0.448321 0.884808 0.079 Uiso 1 1 calc R U . . .
H22B H 0.090165 0.451937 0.912899 0.079 Uiso 1 1 calc R U . . .
H22C H 0.138593 0.512644 0.838652 0.079 Uiso 1 1 calc R U . . .
C29 C 0.0296(5) 0.2495(3) 1.0637(2) 0.0709(12) Uani 1 1 d . . . . .
H29 H 0.099863 0.211252 1.083941 0.085 Uiso 1 1 calc R U . . .
C2 C 0.4345(5) 0.5947(4) 0.7240(2) 0.0781(15) Uani 1 1 d . . . . .
H2 H 0.472471 0.647862 0.726553 0.094 Uiso 1 1 calc R U . . .
C33 C 0.4928(4) 0.0886(3) 0.7162(2) 0.0580(10) Uani 1 1 d . . . . .
C1 C 0.4861(5) 0.4952(4) 0.7374(2) 0.0710(13) Uani 1 1 d . . . . .
H1 H 0.566690 0.469714 0.751611 0.085 Uiso 1 1 calc R U . . .
C37 C 0.2998(4) 0.3123(3) 1.0195(2) 0.0683(12) Uani 1 1 d . . . . .
H37 H 0.236672 0.319463 1.065194 0.082 Uiso 1 1 calc R U . . .
C45 C 0.5508(4) 0.0725(3) 0.6398(2) 0.0627(11) Uani 1 1 d . . . . .
C17 C 0.3276(5) 0.4344(3) 0.5588(2) 0.0795(14) Uani 1 1 d . . . . .
H17 H 0.395104 0.450561 0.575730 0.095 Uiso 1 1 calc R U . . .
C38 C 0.4204(5) 0.3401(4) 1.0051(2) 0.0783(14) Uani 1 1 d . . . . .
H38 H 0.452079 0.369710 1.039233 0.094 Uiso 1 1 calc R U . . .
C46 C 0.5900(4) 0.1555(3) 0.5919(2) 0.0674(12) Uani 1 1 d . . . . .
C3 C 0.3131(5) 0.6019(3) 0.7055(2) 0.0687(13) Uani 1 1 d . . . . .
H3 H 0.254271 0.660975 0.693299 0.082 Uiso 1 1 calc R U . . .
C39 C 0.4808(4) 0.3155(3) 0.9324(2) 0.0685(12) Uani 1 1 d . . . . .
H39 H 0.563087 0.325786 0.908456 0.082 Uiso 1 1 calc R U . . .
C32 C 0.1602(5) -0.0409(3) 0.9323(2) 0.0664(12) Uani 1 1 d . . . . .
H32 H 0.100437 -0.074189 0.922738 0.080 Uiso 1 1 calc R U . . .
C35 C 0.3327(5) 0.0579(4) 0.9600(3) 0.0808(14) Uani 1 1 d . . . . .
H35 H 0.392523 0.090304 0.970713 0.097 Uiso 1 1 calc R U . . .
C11 C -0.0578(4) 0.5155(4) 0.7647(2) 0.0693(12) Uani 1 1 d . . . . .
H11 H -0.045638 0.452690 0.790061 0.083 Uiso 1 1 calc R U . . .
C28 C -0.0927(6) 0.2821(4) 1.1112(3) 0.0818(16) Uani 1 1 d . . . . .
H28 H -0.103572 0.267143 1.163375 0.098 Uiso 1 1 calc R U . . .
C41 C 0.4658(4) 0.0023(3) 0.7585(3) 0.0797(14) Uani 1 1 d . . . . .
H41 H 0.427329 0.009131 0.810430 0.096 Uiso 1 1 calc R U . . .
C50 C 0.6217(5) 0.3168(4) 0.5884(3) 0.0938(17) Uani 1 1 d . . . . .
H50 H 0.610944 0.376543 0.613214 0.113 Uiso 1 1 calc R U . . .
C27 C -0.1983(6) 0.3363(4) 1.0826(3) 0.0883(18) Uani 1 1 d . . . . .
H27 H -0.280544 0.358311 1.115204 0.106 Uiso 1 1 calc R U . . .
C7 C 0.0256(6) 0.6307(3) 0.6747(3) 0.0840(14) Uani 1 1 d . . . . .
H7 H 0.093912 0.647596 0.638134 0.101 Uiso 1 1 calc R U . . .
C13 C 0.1108(5) 0.4137(3) 0.5817(2) 0.0739(13) Uani 1 1 d . . . . .
H13 H 0.029441 0.414684 0.614226 0.089 Uiso 1 1 calc R U . . .
C26 C -0.1824(4) 0.3580(4) 1.0057(3) 0.0785(14) Uani 1 1 d . . . . .
H26 H -0.253885 0.394128 0.985508 0.094 Uiso 1 1 calc R U . . .
C16 C 0.3470(7) 0.4095(4) 0.4825(3) 0.0985(18) Uani 1 1 d . . . . .
H16 H 0.428779 0.406169 0.449683 0.118 Uiso 1 1 calc R U . . .
C8 C -0.0980(8) 0.6982(4) 0.6895(4) 0.110(2) Uani 1 1 d . . . . .
H8 H -0.112073 0.759944 0.662648 0.132 Uiso 1 1 calc R U . . .
C15 C 0.2498(7) 0.3903(4) 0.4558(3) 0.0976(18) Uani 1 1 d . . . . .
H15 H 0.262215 0.376953 0.404323 0.117 Uiso 1 1 calc R U . . .
C10 C -0.1813(5) 0.5819(5) 0.7795(3) 0.0937(16) Uani 1 1 d . . . . .
H10 H -0.251138 0.563494 0.813785 0.112 Uiso 1 1 calc R U . . .
C14 C 0.1327(6) 0.3903(4) 0.5047(3) 0.0906(16) Uani 1 1 d . . . . .
H14 H 0.065969 0.374578 0.486649 0.109 Uiso 1 1 calc R U . . .
C42 C 0.4934(6) -0.0920(4) 0.7272(4) 0.110(2) Uani 1 1 d . . . . .
H42 H 0.474795 -0.146935 0.757736 0.132 Uiso 1 1 calc R U . . .
C47 C 0.6534(7) 0.1458(4) 0.5152(3) 0.118(2) Uani 1 1 d . . . . .
H47 H 0.661967 0.086782 0.489997 0.141 Uiso 1 1 calc R U . . .
C44 C 0.5764(6) -0.0234(4) 0.6068(3) 0.1004(17) Uani 1 1 d . . . . .
H44 H 0.612666 -0.031333 0.554683 0.121 Uiso 1 1 calc R U . . .
C40 C 0.2744(5) -0.0954(4) 0.9505(3) 0.0803(14) Uani 1 1 d . . . . .
H40 H 0.292783 -0.165872 0.953497 0.096 Uiso 1 1 calc R U . . .
C9 C -0.2001(7) 0.6744(5) 0.7437(4) 0.109(2) Uani 1 1 d . . . . .
H9 H -0.281485 0.721351 0.755631 0.131 Uiso 1 1 calc R U . . .
C34 C 0.3612(6) -0.0476(4) 0.9642(3) 0.0980(18) Uani 1 1 d . . . . .
H34 H 0.440002 -0.084814 0.976322 0.118 Uiso 1 1 calc R U . . .
C49 C 0.6897(7) 0.3077(5) 0.5125(3) 0.129(3) Uani 1 1 d . . . . .
H49 H 0.725147 0.359643 0.487149 0.155 Uiso 1 1 calc R U . . .
C51 C 0.7143(12) 0.1427(13) 0.8141(10) 0.095(2) Uani 0.495(14) 1 d D U P A 1
H51A H 0.736340 0.084206 0.781960 0.114 Uiso 0.495(14) 1 calc R U P A 1
H51B H 0.653333 0.131167 0.860989 0.114 Uiso 0.495(14) 1 calc R U P A 1
C43 C 0.5482(6) -0.1037(4) 0.6511(4) 0.116(2) Uani 1 1 d . . . . .
H43 H 0.566349 -0.166834 0.629398 0.139 Uiso 1 1 calc R U . . .
C48 C 0.7029(8) 0.2222(5) 0.4769(3) 0.152(3) Uani 1 1 d . . . . .
H48 H 0.746197 0.214994 0.425679 0.183 Uiso 1 1 calc R U . . .
C54 C 0.7612(11) 0.2788(13) 0.7361(9) 0.103(3) Uani 0.495(14) 1 d D U P A 1
H54A H 0.734707 0.351692 0.742794 0.123 Uiso 0.495(14) 1 calc R U P A 1
H54B H 0.784486 0.265177 0.681850 0.123 Uiso 0.495(14) 1 calc R U P A 1
C53 C 0.8718(11) 0.2317(14) 0.7724(8) 0.100(3) Uani 0.495(14) 1 d D U P A 1
H53A H 0.946988 0.197264 0.734308 0.121 Uiso 0.495(14) 1 calc R U P A 1
H53B H 0.897644 0.283516 0.794839 0.121 Uiso 0.495(14) 1 calc R U P A 1
C52 C 0.8340(11) 0.1602(14) 0.8309(9) 0.098(2) Uani 0.495(14) 1 d D U P A 1
H52A H 0.815509 0.188020 0.881423 0.117 Uiso 0.495(14) 1 calc R U P A 1
H52B H 0.903016 0.097615 0.828237 0.117 Uiso 0.495(14) 1 calc R U P A 1
C51A C 0.6925(11) 0.1158(12) 0.8269(9) 0.093(2) Uani 0.505(14) 1 d D U P A 2
H51C H 0.693613 0.057005 0.799684 0.112 Uiso 0.505(14) 1 calc R U P A 2
H51D H 0.627285 0.119311 0.874715 0.112 Uiso 0.505(14) 1 calc R U P A 2
C52A C 0.8225(10) 0.1069(14) 0.8422(8) 0.101(3) Uani 0.505(14) 1 d D U P A 2
H52C H 0.814312 0.121333 0.895319 0.122 Uiso 0.505(14) 1 calc R U P A 2
H52D H 0.877336 0.038585 0.832173 0.122 Uiso 0.505(14) 1 calc R U P A 2
C53A C 0.8799(11) 0.1777(13) 0.7934(9) 0.098(3) Uani 0.505(14) 1 d D U P A 2
H53C H 0.960462 0.142906 0.759081 0.117 Uiso 0.505(14) 1 calc R U P A 2
H53D H 0.900940 0.224722 0.823219 0.117 Uiso 0.505(14) 1 calc R U P A 2
C54A C 0.7814(11) 0.2321(13) 0.7495(9) 0.100(2) Uani 0.505(14) 1 d D U P A 2
H54C H 0.770036 0.304730 0.751838 0.120 Uiso 0.505(14) 1 calc R U P A 2
H54D H 0.811398 0.213020 0.696286 0.120 Uiso 0.505(14) 1 calc R U P A 2
O1A O 0.6594(10) 0.2072(12) 0.7810(11) 0.085(2) Uani 0.505(14) 1 d D 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
Y1 N3 2.764(6) . ?
Y1 C20 2.759(7) . ?
Y1 N2 2.373(6) . ?
Y1 C21 2.770(7) . ?
Y1 C18 2.796(7) . ?
Y1 N1 2.352(7) . ?
Y1 C19 2.755(7) . ?
Y1 O1 2.336(10) . ?
Y1 N4 2.547(6) . ?
Y1 C33 2.463(7) . ?
Y1 O1A 2.378(10) . ?
N3 C21 1.390(5) . ?
N3 C18 1.407(5) . ?
N3 C22 1.476(5) . ?
C20 H20 0.9800 . ?
C20 C21 1.373(5) . ?
C20 C19 1.419(5) . ?
C5 C18 1.512(6) . ?
C5 C12 1.553(6) . ?
C5 C4 1.523(6) . ?
C5 C6 1.554(6) . ?
N2 C4 1.376(6) . ?
N2 C1 1.377(5) . ?
C21 C23 1.526(6) . ?
C18 C19 1.364(5) . ?
N1 C36 1.390(5) . ?
N1 C39 1.375(5) . ?
C19 H19 0.9800 . ?
O1 C51 1.424(11) . ?
O1 C54 1.437(10) . ?
C30 C23 1.543(6) . ?
C30 C31 1.381(5) . ?
C30 C35 1.374(6) . ?
N4 C46 1.349(6) . ?
N4 C50 1.332(6) . ?
C24 C23 1.542(6) . ?
C24 C25 1.366(6) . ?
C24 C29 1.396(6) . ?
C23 C36 1.518(5) . ?
C31 H31 0.9300 . ?
C31 C32 1.379(6) . ?
C12 C17 1.379(6) . ?
C12 C13 1.370(6) . ?
C4 C3 1.390(6) . ?
C36 C37 1.354(6) . ?
C6 C11 1.380(6) . ?
C6 C7 1.374(6) . ?
C25 H25 0.9300 . ?
C25 C26 1.389(6) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C29 H29 0.9300 . ?
C29 C28 1.374(7) . ?
C2 H2 0.9300 . ?
C2 C1 1.351(7) . ?
C2 C3 1.396(7) . ?
C33 C45 1.378(6) . ?
C33 C41 1.407(6) . ?
C1 H1 0.9300 . ?
C37 H37 0.9300 . ?
C37 C38 1.405(6) . ?
C45 C46 1.458(6) . ?
C45 C44 1.417(7) . ?
C17 H17 0.9300 . ?
C17 C16 1.395(7) . ?
C38 H38 0.9300 . ?
C38 C39 1.343(6) . ?
C46 C47 1.388(7) . ?
C3 H3 0.9300 . ?
C39 H39 0.9300 . ?
C32 H32 0.9300 . ?
C32 C40 1.354(7) . ?
C35 H35 0.9300 . ?
C35 C34 1.392(7) . ?
C11 H11 0.9300 . ?
C11 C10 1.378(7) . ?
C28 H28 0.9300 . ?
C28 C27 1.365(8) . ?
C41 H41 0.9300 . ?
C41 C42 1.380(8) . ?
C50 H50 0.9300 . ?
C50 C49 1.387(7) . ?
C27 H27 0.9300 . ?
C27 C26 1.369(8) . ?
C7 H7 0.9300 . ?
C7 C8 1.386(8) . ?
C13 H13 0.9300 . ?
C13 C14 1.397(7) . ?
C26 H26 0.9300 . ?
C16 H16 0.9300 . ?
C16 C15 1.335(8) . ?
C8 H8 0.9300 . ?
C8 C9 1.377(9) . ?
C15 H15 0.9300 . ?
C15 C14 1.357(8) . ?
C10 H10 0.9300 . ?
C10 C9 1.357(8) . ?
C14 H14 0.9300 . ?
C42 H42 0.9300 . ?
C42 C43 1.362(9) . ?
C47 H47 0.9300 . ?
C47 C48 1.360(8) . ?
C44 H44 0.9300 . ?
C44 C43 1.359(8) . ?
C40 H40 0.9300 . ?
C40 C34 1.345(7) . ?
C9 H9 0.9300 . ?
C34 H34 0.9300 . ?
C49 H49 0.9300 . ?
C49 C48 1.337(9) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C51 C52 1.467(11) . ?
C43 H43 0.9300 . ?
C48 H48 0.9300 . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C54 C53 1.463(12) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C53 C52 1.436(13) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C51A H51C 0.9700 . ?
C51A H51D 0.9700 . ?
C51A C52A 1.456(11) . ?
C51A O1A 1.448(10) . ?
C52A H52C 0.9700 . ?
C52A H52D 0.9700 . ?
C52A C53A 1.416(13) . ?
C53A H53C 0.9700 . ?
C53A H53D 0.9700 . ?
C53A C54A 1.473(11) . ?
C54A H54C 0.9700 . ?
C54A H54D 0.9700 . ?
C54A O1A 1.419(10) . ?

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 Y1 C21 29.09(12) . . ?
N3 Y1 C18 29.31(13) . . ?
C20 Y1 N3 47.44(17) . . ?
C20 Y1 C21 28.76(12) . . ?
C20 Y1 C18 48.01(18) . . ?
N2 Y1 N3 70.54(13) . . ?
N2 Y1 C20 110.17(15) . . ?
N2 Y1 C21 99.61(13) . . ?
N2 Y1 C18 62.34(13) . . ?
N2 Y1 C19 86.96(13) . . ?
N2 Y1 N4 80.90(14) . . ?
N2 Y1 C33 144.19(17) . . ?
N2 Y1 O1A 105.9(4) . . ?
C21 Y1 C18 48.42(17) . . ?
N1 Y1 N3 71.30(11) . . ?
N1 Y1 C20 88.79(10) . . ?
N1 Y1 N2 100.19(13) . . ?
N1 Y1 C21 63.66(12) . . ?
N1 Y1 C18 100.56(12) . . ?
N1 Y1 C19 111.75(13) . . ?
N1 Y1 N4 155.63(14) . . ?
N1 Y1 C33 115.61(14) . . ?
N1 Y1 O1A 78.8(5) . . ?
C19 Y1 N3 47.53(16) . . ?
C19 Y1 C20 29.82(13) . . ?
C19 Y1 C21 48.33(18) . . ?
C19 Y1 C18 28.44(13) . . ?
O1 Y1 N3 146.0(6) . . ?
O1 Y1 C20 151.7(4) . . ?
O1 Y1 N2 97.4(4) . . ?
O1 Y1 C21 142.2(5) . . ?
O1 Y1 C18 159.7(4) . . ?
O1 Y1 N1 80.2(5) . . ?
O1 Y1 C19 166.4(6) . . ?
O1 Y1 N4 75.5(5) . . ?
O1 Y1 C33 88.1(5) . . ?
N4 Y1 N3 130.41(11) . . ?
N4 Y1 C20 113.90(13) . . ?
N4 Y1 C21 140.51(11) . . ?
N4 Y1 C18 101.38(16) . . ?
N4 Y1 C19 92.61(19) . . ?
C33 Y1 N3 120.58(13) . . ?
C33 Y1 C20 73.19(15) . . ?
C33 Y1 C21 97.14(14) . . ?
C33 Y1 C18 109.25(14) . . ?
C33 Y1 C19 80.93(14) . . ?
C33 Y1 N4 66.25(14) . . ?
O1A Y1 N3 148.3(5) . . ?
O1A Y1 C20 143.4(4) . . ?
O1A Y1 C21 137.6(4) . . ?
O1A Y1 C18 168.0(4) . . ?
O1A Y1 C19 162.1(5) . . ?
O1A Y1 N4 77.6(5) . . ?
O1A Y1 C33 81.4(5) . . ?
C21 N3 Y1 75.7(2) . . ?
C21 N3 C18 109.4(3) . . ?
C21 N3 C22 125.9(3) . . ?
C18 N3 Y1 76.63(19) . . ?
C18 N3 C22 124.7(3) . . ?
C22 N3 Y1 115.3(2) . . ?
Y1 C20 H20 125.3 . . ?
C21 C20 Y1 76.1(2) . . ?
C21 C20 H20 125.3 . . ?
C21 C20 C19 108.2(4) . . ?
C19 C20 Y1 74.93(19) . . ?
C19 C20 H20 125.3 . . ?
C18 C5 C12 108.1(3) . . ?
C18 C5 C4 106.6(3) . . ?
C18 C5 C6 111.0(3) . . ?
C12 C5 C6 106.1(3) . . ?
C4 C5 C12 111.7(3) . . ?
C4 C5 C6 113.3(4) . . ?
C4 N2 Y1 130.4(3) . . ?
C4 N2 C1 104.6(4) . . ?
C1 N2 Y1 123.8(3) . . ?
N3 C21 Y1 75.18(18) . . ?
N3 C21 C23 122.8(3) . . ?
C20 C21 Y1 75.1(2) . . ?
C20 C21 N3 107.0(3) . . ?
C20 C21 C23 130.0(3) . . ?
C23 C21 Y1 112.3(2) . . ?
N3 C18 Y1 74.06(18) . . ?
N3 C18 C5 123.0(3) . . ?
C5 C18 Y1 114.0(2) . . ?
C19 C18 Y1 74.1(2) . . ?
C19 C18 N3 106.7(3) . . ?
C19 C18 C5 130.2(3) . . ?
C36 N1 Y1 128.7(2) . . ?
C39 N1 Y1 123.9(3) . . ?
C39 N1 C36 104.3(4) . . ?
Y1 C19 H19 124.9 . . ?
C20 C19 Y1 75.2(2) . . ?
C20 C19 H19 124.9 . . ?
C18 C19 Y1 77.5(2) . . ?
C18 C19 C20 108.6(3) . . ?
C18 C19 H19 124.9 . . ?
C51 O1 Y1 118.9(7) . . ?
C51 O1 C54 108.7(8) . . ?
C54 O1 Y1 131.2(8) . . ?
C31 C30 C23 120.7(4) . . ?
C35 C30 C23 122.8(3) . . ?
C35 C30 C31 116.4(4) . . ?
C46 N4 Y1 118.0(3) . . ?
C50 N4 Y1 123.0(3) . . ?
C50 N4 C46 119.0(4) . . ?
C25 C24 C23 123.3(4) . . ?
C25 C24 C29 117.1(4) . . ?
C29 C24 C23 119.4(4) . . ?
C21 C23 C30 108.6(3) . . ?
C21 C23 C24 111.4(3) . . ?
C24 C23 C30 106.7(3) . . ?
C36 C23 C21 106.2(3) . . ?
C36 C23 C30 111.4(3) . . ?
C36 C23 C24 112.5(3) . . ?
C30 C31 H31 119.3 . . ?
C32 C31 C30 121.4(4) . . ?
C32 C31 H31 119.3 . . ?
C17 C12 C5 121.2(4) . . ?
C13 C12 C5 120.8(4) . . ?
C13 C12 C17 118.0(4) . . ?
N2 C4 C5 118.3(4) . . ?
N2 C4 C3 110.1(4) . . ?
C3 C4 C5 131.6(4) . . ?
N1 C36 C23 117.6(3) . . ?
C37 C36 N1 110.4(3) . . ?
C37 C36 C23 131.9(3) . . ?
C11 C6 C5 122.3(4) . . ?
C7 C6 C5 120.2(4) . . ?
C7 C6 C11 117.3(4) . . ?
C24 C25 H25 118.9 . . ?
C24 C25 C26 122.3(5) . . ?
C26 C25 H25 118.9 . . ?
N3 C22 H22A 109.5 . . ?
N3 C22 H22B 109.5 . . ?
N3 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C29 H29 119.6 . . ?
C28 C29 C24 120.8(5) . . ?
C28 C29 H29 119.6 . . ?
C1 C2 H2 126.8 . . ?
C1 C2 C3 106.5(4) . . ?
C3 C2 H2 126.8 . . ?
C45 C33 Y1 118.7(3) . . ?
C45 C33 C41 114.9(4) . . ?
C41 C33 Y1 126.3(4) . . ?
N2 C1 H1 123.9 . . ?
C2 C1 N2 112.1(5) . . ?
C2 C1 H1 123.9 . . ?
C36 C37 H37 126.5 . . ?
C36 C37 C38 107.0(4) . . ?
C38 C37 H37 126.5 . . ?
C33 C45 C46 119.3(4) . . ?
C33 C45 C44 121.9(4) . . ?
C44 C45 C46 118.8(5) . . ?
C12 C17 H17 119.7 . . ?
C12 C17 C16 120.6(5) . . ?
C16 C17 H17 119.7 . . ?
C37 C38 H38 126.7 . . ?
C39 C38 C37 106.6(4) . . ?
C39 C38 H38 126.7 . . ?
N4 C46 C45 116.7(4) . . ?
N4 C46 C47 119.6(4) . . ?
C47 C46 C45 123.5(4) . . ?
C4 C3 C2 106.7(4) . . ?
C4 C3 H3 126.7 . . ?
C2 C3 H3 126.7 . . ?
N1 C39 H39 124.1 . . ?
C38 C39 N1 111.7(4) . . ?
C38 C39 H39 124.1 . . ?
C31 C32 H32 119.7 . . ?
C40 C32 C31 120.6(4) . . ?
C40 C32 H32 119.7 . . ?
C30 C35 H35 119.0 . . ?
C30 C35 C34 121.9(4) . . ?
C34 C35 H35 119.0 . . ?
C6 C11 H11 118.9 . . ?
C10 C11 C6 122.3(5) . . ?
C10 C11 H11 118.9 . . ?
C29 C28 H28 119.6 . . ?
C27 C28 C29 120.8(5) . . ?
C27 C28 H28 119.6 . . ?
C33 C41 H41 118.2 . . ?
C42 C41 C33 123.6(5) . . ?
C42 C41 H41 118.2 . . ?
N4 C50 H50 118.7 . . ?
N4 C50 C49 122.6(5) . . ?
C49 C50 H50 118.7 . . ?
C28 C27 H27 120.2 . . ?
C28 C27 C26 119.6(5) . . ?
C26 C27 H27 120.2 . . ?
C6 C7 H7 119.6 . . ?
C6 C7 C8 120.8(6) . . ?
C8 C7 H7 119.6 . . ?
C12 C13 H13 120.0 . . ?
C12 C13 C14 120.1(5) . . ?
C14 C13 H13 120.0 . . ?
C25 C26 H26 120.3 . . ?
C27 C26 C25 119.3(5) . . ?
C27 C26 H26 120.3 . . ?
C17 C16 H16 119.6 . . ?
C15 C16 C17 120.9(6) . . ?
C15 C16 H16 119.6 . . ?
C7 C8 H8 119.9 . . ?
C9 C8 C7 120.3(6) . . ?
C9 C8 H8 119.9 . . ?
C16 C15 H15 120.3 . . ?
C16 C15 C14 119.4(5) . . ?
C14 C15 H15 120.3 . . ?
C11 C10 H10 120.3 . . ?
C9 C10 C11 119.5(6) . . ?
C9 C10 H10 120.3 . . ?
C13 C14 H14 119.5 . . ?
C15 C14 C13 121.0(5) . . ?
C15 C14 H14 119.5 . . ?
C41 C42 H42 120.3 . . ?
C43 C42 C41 119.4(5) . . ?
C43 C42 H42 120.3 . . ?
C46 C47 H47 119.9 . . ?
C48 C47 C46 120.2(5) . . ?
C48 C47 H47 119.9 . . ?
C45 C44 H44 119.9 . . ?
C43 C44 C45 120.1(6) . . ?
C43 C44 H44 119.9 . . ?
C32 C40 H40 120.0 . . ?
C34 C40 C32 119.9(5) . . ?
C34 C40 H40 120.0 . . ?
C8 C9 H9 120.2 . . ?
C10 C9 C8 119.7(5) . . ?
C10 C9 H9 120.2 . . ?
C35 C34 H34 120.1 . . ?
C40 C34 C35 119.8(5) . . ?
C40 C34 H34 120.1 . . ?
C50 C49 H49 120.8 . . ?
C48 C49 C50 118.3(5) . . ?
C48 C49 H49 120.8 . . ?
O1 C51 H51A 110.6 . . ?
O1 C51 H51B 110.6 . . ?
O1 C51 C52 105.6(9) . . ?
H51A C51 H51B 108.8 . . ?
C52 C51 H51A 110.6 . . ?
C52 C51 H51B 110.6 . . ?
C42 C43 H43 120.0 . . ?
C44 C43 C42 120.1(6) . . ?
C44 C43 H43 120.0 . . ?
C47 C48 H48 119.9 . . ?
C49 C48 C47 120.3(6) . . ?
C49 C48 H48 119.9 . . ?
O1 C54 H54A 110.9 . . ?
O1 C54 H54B 110.9 . . ?
O1 C54 C53 104.2(8) . . ?
H54A C54 H54B 108.9 . . ?
C53 C54 H54A 110.9 . . ?
C53 C54 H54B 110.9 . . ?
C54 C53 H53A 109.7 . . ?
C54 C53 H53B 109.7 . . ?
H53A C53 H53B 108.2 . . ?
C52 C53 C54 109.9(8) . . ?
C52 C53 H53A 109.7 . . ?
C52 C53 H53B 109.7 . . ?
C51 C52 H52A 110.9 . . ?
C51 C52 H52B 110.9 . . ?
C53 C52 C51 104.1(9) . . ?
C53 C52 H52A 110.9 . . ?
C53 C52 H52B 110.9 . . ?
H52A C52 H52B 109.0 . . ?
H51C C51A H51D 108.4 . . ?
C52A C51A H51C 110.1 . . ?
C52A C51A H51D 110.1 . . ?
O1A C51A H51C 110.1 . . ?
O1A C51A H51D 110.1 . . ?
O1A C51A C52A 108.2(8) . . ?
C51A C52A H52C 110.2 . . ?
C51A C52A H52D 110.2 . . ?
H52C C52A H52D 108.5 . . ?
C53A C52A C51A 107.6(9) . . ?
C53A C52A H52C 110.2 . . ?
C53A C52A H52D 110.2 . . ?
C52A C53A H53C 110.4 . . ?
C52A C53A H53D 110.4 . . ?
C52A C53A C54A 106.6(8) . . ?
H53C C53A H53D 108.6 . . ?
C54A C53A H53C 110.4 . . ?
C54A C53A H53D 110.4 . . ?
C53A C54A H54C 109.9 . . ?
C53A C54A H54D 109.9 . . ?
H54C C54A H54D 108.3 . . ?
O1A C54A C53A 109.1(9) . . ?
O1A C54A H54C 109.9 . . ?
O1A C54A H54D 109.9 . . ?
C51A O1A Y1 117.2(7) . . ?
C54A O1A Y1 137.1(8) . . ?
C54A O1A C51A 105.1(7) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Y1 N3 C21 C20 -69.0(2) . . . . ?
Y1 N3 C21 C23 107.2(3) . . . . ?
Y1 N3 C18 C5 -108.6(3) . . . . ?
Y1 N3 C18 C19 67.5(2) . . . . ?
Y1 C20 C21 N3 69.0(2) . . . . ?
Y1 C20 C21 C23 -106.8(3) . . . . ?
Y1 C20 C19 C18 -71.0(2) . . . . ?
Y1 N2 C4 C5 -12.3(5) . . . . ?
Y1 N2 C4 C3 168.5(2) . . . . ?
Y1 N2 C1 C2 -169.6(3) . . . . ?
Y1 C21 C23 C30 -85.3(3) . . . . ?
Y1 C21 C23 C24 157.5(2) . . . . ?
Y1 C21 C23 C36 34.7(3) . . . . ?
Y1 C18 C19 C20 69.5(2) . . . . ?
Y1 N1 C36 C23 18.6(5) . . . . ?
Y1 N1 C36 C37 -160.9(3) . . . . ?
Y1 N1 C39 C38 161.7(3) . . . . ?
Y1 O1 C51 C52 -163.8(12) . . . . ?
Y1 O1 C54 C53 176.2(14) . . . . ?
Y1 N4 C46 C45 -9.7(5) . . . . ?
Y1 N4 C46 C47 175.1(4) . . . . ?
Y1 N4 C50 C49 -177.4(5) . . . . ?
Y1 C33 C45 C46 6.1(5) . . . . ?
Y1 C33 C45 C44 -175.5(4) . . . . ?
Y1 C33 C41 C42 176.8(4) . . . . ?
N3 C21 C23 C30 -171.6(3) . . . . ?
N3 C21 C23 C24 71.2(4) . . . . ?
N3 C21 C23 C36 -51.6(4) . . . . ?
N3 C18 C19 Y1 -67.4(2) . . . . ?
N3 C18 C19 C20 2.1(4) . . . . ?
C20 C21 C23 C30 3.7(5) . . . . ?
C20 C21 C23 C24 -113.5(4) . . . . ?
C20 C21 C23 C36 123.7(4) . . . . ?
C5 C18 C19 Y1 108.3(4) . . . . ?
C5 C18 C19 C20 177.8(3) . . . . ?
C5 C12 C17 C16 179.9(4) . . . . ?
C5 C12 C13 C14 179.3(4) . . . . ?
C5 C4 C3 C2 -179.9(4) . . . . ?
C5 C6 C11 C10 -177.6(4) . . . . ?
C5 C6 C7 C8 178.0(4) . . . . ?
N2 C4 C3 C2 -0.8(4) . . . . ?
C21 N3 C18 Y1 -69.4(2) . . . . ?
C21 N3 C18 C5 -178.0(3) . . . . ?
C21 N3 C18 C19 -1.9(4) . . . . ?
C21 C20 C19 Y1 69.5(2) . . . . ?
C21 C20 C19 C18 -1.5(4) . . . . ?
C21 C23 C36 N1 -35.4(5) . . . . ?
C21 C23 C36 C37 143.9(5) . . . . ?
C18 N3 C21 Y1 70.0(2) . . . . ?
C18 N3 C21 C20 1.0(3) . . . . ?
C18 N3 C21 C23 177.2(3) . . . . ?
C18 C5 C12 C17 -107.3(4) . . . . ?
C18 C5 C12 C13 74.5(5) . . . . ?
C18 C5 C4 N2 28.9(4) . . . . ?
C18 C5 C4 C3 -152.1(4) . . . . ?
C18 C5 C6 C11 -3.9(5) . . . . ?
C18 C5 C6 C7 -178.6(4) . . . . ?
N1 C36 C37 C38 0.8(5) . . . . ?
C19 C20 C21 Y1 -68.7(2) . . . . ?
C19 C20 C21 N3 0.3(4) . . . . ?
C19 C20 C21 C23 -175.5(3) . . . . ?
O1 C51 C52 C53 -26.4(17) . . . . ?
O1 C54 C53 C52 -0.1(17) . . . . ?
C30 C23 C36 N1 82.7(4) . . . . ?
C30 C23 C36 C37 -98.0(5) . . . . ?
C30 C31 C32 C40 1.0(6) . . . . ?
C30 C35 C34 C40 -1.4(8) . . . . ?
N4 C46 C47 C48 3.8(9) . . . . ?
N4 C50 C49 C48 1.0(11) . . . . ?
C24 C23 C36 N1 -157.4(3) . . . . ?
C24 C23 C36 C37 21.9(6) . . . . ?
C24 C25 C26 C27 -0.7(6) . . . . ?
C24 C29 C28 C27 1.6(7) . . . . ?
C23 C30 C31 C32 178.3(3) . . . . ?
C23 C30 C35 C34 -178.1(4) . . . . ?
C23 C24 C25 C26 177.6(3) . . . . ?
C23 C24 C29 C28 -178.2(3) . . . . ?
C23 C36 C37 C38 -178.5(4) . . . . ?
C31 C30 C23 C21 -66.5(4) . . . . ?
C31 C30 C23 C24 53.7(4) . . . . ?
C31 C30 C23 C36 176.9(3) . . . . ?
C31 C30 C35 C34 2.1(6) . . . . ?
C31 C32 C40 C34 -0.2(7) . . . . ?
C12 C5 C18 Y1 89.4(3) . . . . ?
C12 C5 C18 N3 175.5(3) . . . . ?
C12 C5 C18 C19 0.4(5) . . . . ?
C12 C5 C4 N2 -89.0(4) . . . . ?
C12 C5 C4 C3 90.0(5) . . . . ?
C12 C5 C6 C11 113.4(4) . . . . ?
C12 C5 C6 C7 -61.4(5) . . . . ?
C12 C17 C16 C15 3.0(8) . . . . ?
C12 C13 C14 C15 -1.2(7) . . . . ?
C4 C5 C18 Y1 -30.7(3) . . . . ?
C4 C5 C18 N3 55.3(4) . . . . ?
C4 C5 C18 C19 -119.8(4) . . . . ?
C4 C5 C12 C17 9.7(5) . . . . ?
C4 C5 C12 C13 -168.6(4) . . . . ?
C4 C5 C6 C11 -123.7(4) . . . . ?
C4 C5 C6 C7 61.5(5) . . . . ?
C4 N2 C1 C2 -1.3(4) . . . . ?
C36 N1 C39 C38 0.2(5) . . . . ?
C36 C37 C38 C39 -0.7(5) . . . . ?
C6 C5 C18 Y1 -154.6(2) . . . . ?
C6 C5 C18 N3 -68.5(4) . . . . ?
C6 C5 C18 C19 116.4(4) . . . . ?
C6 C5 C12 C17 133.6(4) . . . . ?
C6 C5 C12 C13 -44.7(5) . . . . ?
C6 C5 C4 N2 151.3(3) . . . . ?
C6 C5 C4 C3 -29.8(5) . . . . ?
C6 C11 C10 C9 -0.8(7) . . . . ?
C6 C7 C8 C9 0.2(8) . . . . ?
C25 C24 C23 C21 3.1(5) . . . . ?
C25 C24 C23 C30 -115.3(4) . . . . ?
C25 C24 C23 C36 122.2(4) . . . . ?
C25 C24 C29 C28 -2.9(6) . . . . ?
C22 N3 C21 Y1 -111.2(3) . . . . ?
C22 N3 C21 C20 179.8(3) . . . . ?
C22 N3 C21 C23 -3.9(5) . . . . ?
C22 N3 C18 Y1 111.7(3) . . . . ?
C22 N3 C18 C5 3.1(5) . . . . ?
C22 N3 C18 C19 179.2(3) . . . . ?
C29 C24 C23 C21 178.1(3) . . . . ?
C29 C24 C23 C30 59.7(4) . . . . ?
C29 C24 C23 C36 -62.8(5) . . . . ?
C29 C24 C25 C26 2.5(6) . . . . ?
C29 C28 C27 C26 0.3(7) . . . . ?
C33 C45 C46 N4 2.6(6) . . . . ?
C33 C45 C46 C47 177.6(5) . . . . ?
C33 C45 C44 C43 -2.4(8) . . . . ?
C33 C41 C42 C43 -0.9(9) . . . . ?
C1 N2 C4 C5 -179.5(3) . . . . ?
C1 N2 C4 C3 1.3(4) . . . . ?
C1 C2 C3 C4 0.0(4) . . . . ?
C37 C38 C39 N1 0.3(6) . . . . ?
C45 C33 C41 C42 -0.5(7) . . . . ?
C45 C46 C47 C48 -171.1(6) . . . . ?
C45 C44 C43 C42 0.9(10) . . . . ?
C17 C12 C13 C14 0.9(6) . . . . ?
C17 C16 C15 C14 -3.2(9) . . . . ?
C46 N4 C50 C49 2.0(8) . . . . ?
C46 C45 C44 C43 176.1(5) . . . . ?
C46 C47 C48 C49 -0.7(12) . . . . ?
C3 C2 C1 N2 0.8(5) . . . . ?
C39 N1 C36 C23 178.8(3) . . . . ?
C39 N1 C36 C37 -0.6(5) . . . . ?
C32 C40 C34 C35 0.4(8) . . . . ?
C35 C30 C23 C21 113.7(4) . . . . ?
C35 C30 C23 C24 -126.1(4) . . . . ?
C35 C30 C23 C36 -2.9(5) . . . . ?
C35 C30 C31 C32 -1.9(5) . . . . ?
C11 C6 C7 C8 3.0(7) . . . . ?
C11 C10 C9 C8 4.1(8) . . . . ?
C28 C27 C26 C25 -0.7(7) . . . . ?
C41 C33 C45 C46 -176.3(4) . . . . ?
C41 C33 C45 C44 2.1(6) . . . . ?
C41 C42 C43 C44 0.6(10) . . . . ?
C50 N4 C46 C45 170.9(4) . . . . ?
C50 N4 C46 C47 -4.3(7) . . . . ?
C50 C49 C48 C47 -1.6(12) . . . . ?
C7 C6 C11 C10 -2.7(6) . . . . ?
C7 C8 C9 C10 -3.8(9) . . . . ?
C13 C12 C17 C16 -1.8(7) . . . . ?
C16 C15 C14 C13 2.3(8) . . . . ?
C44 C45 C46 N4 -175.9(4) . . . . ?
C44 C45 C46 C47 -0.9(7) . . . . ?
C51 O1 C54 C53 -17.0(17) . . . . ?
C54 O1 C51 C52 27.6(17) . . . . ?
C54 C53 C52 C51 16.3(17) . . . . ?
C51A C52A C53A C54A 1.6(17) . . . . ?
C52A C51A O1A Y1 -169.1(12) . . . . ?
C52A C51A O1A C54A 18.3(17) . . . . ?
C52A C53A C54A O1A 10.1(18) . . . . ?
C53A C54A O1A Y1 172.3(15) . . . . ?
C53A C54A O1A C51A -17.4(17) . . . . ?
O1A C51A C52A C53A -12.5(17) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 498.0 90.4 ?

_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_2f
_database_code_depnum_ccdc_archive 'CCDC 2192992'
loop_
_audit_author_name
_audit_author_address
'Dianjun Guo'
;Anhui Normal University
China
;
_audit_update_record             
;
2022-08-13 deposited with the CCDC.	2023-07-19 downloaded from the CCDC.
;
_audit_creation_date             2022-03-30
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C65 H57 N6 Y'
_chemical_formula_sum            'C65 H57 N6 Y'
_chemical_formula_weight         1011.07
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   15.1303(12)
_cell_length_b                   15.1348(11)
_cell_length_c                   15.3810(12)
_cell_angle_alpha                91.8130(10)
_cell_angle_beta                 100.9800(10)
_cell_angle_gamma                110.0370(10)
_cell_volume                     3230.4(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5112
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      21.210
_cell_measurement_theta_min      2.201
_shelx_estimated_absorpt_T_max   0.834
_shelx_estimated_absorpt_T_min   0.820
_exptl_absorpt_coefficient_mu    0.941
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5223
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0971 before and 0.0560 after correction.
The Ratio of minimum to maximum transmission is 0.7005.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light black'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.039
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1056
_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  0.0991
_diffrn_reflns_av_unetI/netI     0.1549
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            38210
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.519
_diffrn_reflns_theta_min         1.356
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7545
_reflns_number_total             14656
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.646
_refine_diff_density_min         -0.404
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.939
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     650
_refine_ls_number_reflns         14656
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1412
_refine_ls_R_factor_gt           0.0699
_refine_ls_restrained_S_all      0.939
_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)+(0.0681P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1363
_refine_ls_wR_factor_ref         0.1594
_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.a Ternary CH refined with riding coordinates:
 C20(H20), C19(H19), C60(H60)
2.b Secondary CH2 refined with riding coordinates:
 C65(H65A,H65B), C61(H61A,H61B), C64(H64A,H64B), C63(H63A,H63B), C62(H62A,H62B)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C25(H25), C2(H2), C39(H39), C3(H3), C58(H58), C31(H31), C11(H11),
 C13(H13), C37(H37), C53(H53), C17(H17), C7(H7), C46(H46), C29(H29), C8(H8),
 C38(H38), C26(H26), C35(H35), C28(H28), C55(H55), C9(H9), C14(H14), C32(H32),
 C42(H42), C33(H33), C16(H16), C15(H15), C48(H48), C10(H10), C52(H52), C27(H27),
  C57(H57), C43(H43), C45(H45), C34(H34), C44(H44), C51(H51), C50(H50),
 C56(H56), C49(H49)
2.d Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Y1 Y 0.66462(3) 0.30788(3) 0.28536(2) 0.03428(12) Uani 1 1 d . . . . .
N1 N 0.5517(2) 0.18784(19) 0.3330(2) 0.0361(7) Uani 1 1 d . . . . .
N3 N 0.6516(2) 0.37552(19) 0.44792(18) 0.0314(7) Uani 1 1 d . . . . .
N2 N 0.5966(2) 0.4222(2) 0.2636(2) 0.0386(8) Uani 1 1 d . . . . .
N5 N 0.6222(2) 0.2247(2) 0.14685(19) 0.0382(8) Uani 1 1 d . . . . .
N4 N 0.8125(2) 0.3083(2) 0.2516(2) 0.0441(8) Uani 1 1 d . . . . .
N6 N 0.5328(2) 0.2129(2) 0.0902(2) 0.0433(8) Uani 1 1 d . . . . .
C20 C 0.8031(3) 0.4257(2) 0.4307(2) 0.0368(9) Uani 1 1 d . . . . .
H20 H 0.867767 0.468231 0.427914 0.044 Uiso 1 1 calc R U . . .
C4 C 0.5391(3) 0.1655(2) 0.4182(2) 0.0334(9) Uani 1 1 d . . . . .
C21 C 0.7235(2) 0.4517(2) 0.4249(2) 0.0317(8) Uani 1 1 d . . . . .
C18 C 0.6867(3) 0.3032(2) 0.4702(2) 0.0325(9) Uani 1 1 d . . . . .
C19 C 0.7801(3) 0.3332(2) 0.4586(2) 0.0334(9) Uani 1 1 d . . . . .
H19 H 0.826411 0.301932 0.477861 0.040 Uiso 1 1 calc R U . . .
C5 C 0.6267(3) 0.2086(2) 0.4945(2) 0.0328(9) Uani 1 1 d . . . . .
C1 C 0.4640(3) 0.1360(3) 0.2773(3) 0.0420(10) Uani 1 1 d . . . . .
H1 H 0.450933 0.135989 0.215742 0.050 Uiso 1 1 calc R U . . .
C12 C 0.6898(3) 0.1452(2) 0.5050(3) 0.0373(9) Uani 1 1 d . . . . .
C59 C 0.6373(3) 0.1405(3) 0.1538(2) 0.0399(10) Uani 1 1 d . . . . .
C30 C 0.7995(3) 0.5946(3) 0.3563(3) 0.0421(10) Uani 1 1 d . . . . .
C25 C 0.6966(3) 0.5823(3) 0.5498(3) 0.0488(11) Uani 1 1 d . . . . .
H25 H 0.699882 0.524261 0.564687 0.059 Uiso 1 1 calc R U . . .
C36 C 0.6178(3) 0.5062(3) 0.3168(3) 0.0385(9) Uani 1 1 d . . . . .
C2 C 0.4003(3) 0.0856(3) 0.3235(3) 0.0483(11) Uani 1 1 d . . . . .
H2 H 0.336927 0.046428 0.300393 0.058 Uiso 1 1 calc R U . . .
C24 C 0.6991(3) 0.6052(2) 0.4643(3) 0.0407(10) Uani 1 1 d . . . . .
C22 C 0.5535(2) 0.3717(3) 0.4514(2) 0.0387(9) Uani 1 1 d . . . . .
H22A H 0.515116 0.360579 0.392025 0.058 Uiso 1 1 calc R U . . .
H22B H 0.556857 0.430731 0.479358 0.058 Uiso 1 1 calc R U . . .
H22C H 0.524877 0.321388 0.485129 0.058 Uiso 1 1 calc R U . . .
C39 C 0.5094(3) 0.4073(3) 0.2084(3) 0.0459(10) Uani 1 1 d . . . . .
H39 H 0.477492 0.356011 0.165236 0.055 Uiso 1 1 calc R U . . .
C23 C 0.7085(3) 0.5403(2) 0.3911(2) 0.0353(9) Uani 1 1 d . . . . .
C3 C 0.4484(3) 0.1038(3) 0.4142(3) 0.0433(10) Uani 1 1 d . . . . .
H3 H 0.422786 0.078328 0.462042 0.052 Uiso 1 1 calc R U . . .
C58 C 0.5691(3) 0.0523(3) 0.1126(3) 0.0500(11) Uani 1 1 d . . . . .
H58 H 0.510846 0.050262 0.077784 0.060 Uiso 1 1 calc R U . . .
C41 C 0.4324(3) 0.2658(3) -0.0145(3) 0.0453(10) Uani 1 1 d . . . . .
C31 C 0.8017(3) 0.5865(3) 0.2672(3) 0.0509(11) Uani 1 1 d . . . . .
H31 H 0.746942 0.548338 0.226316 0.061 Uiso 1 1 calc R U . . .
C6 C 0.5992(3) 0.2175(3) 0.5852(2) 0.0368(9) Uani 1 1 d . . . . .
C54 C 0.7278(3) 0.1400(3) 0.2025(3) 0.0454(10) Uani 1 1 d . . . . .
C11 C 0.5446(3) 0.1371(3) 0.6178(3) 0.0497(11) Uani 1 1 d . . . . .
H11 H 0.523296 0.078928 0.583861 0.060 Uiso 1 1 calc R U . . .
C13 C 0.6835(3) 0.0811(3) 0.4352(3) 0.0477(11) Uani 1 1 d . . . . .
H13 H 0.641843 0.076385 0.380858 0.057 Uiso 1 1 calc R U . . .
C47 C 0.6153(3) 0.3544(3) 0.0205(2) 0.0435(10) Uani 1 1 d . . . . .
C40 C 0.5296(3) 0.2764(3) 0.0373(2) 0.0412(10) Uani 1 1 d . . . . .
C37 C 0.5447(3) 0.5410(3) 0.2936(3) 0.0462(10) Uani 1 1 d . . . . .
H37 H 0.541510 0.596286 0.318698 0.055 Uiso 1 1 calc R U . . .
C53 C 0.8111(3) 0.2238(3) 0.2331(3) 0.0497(11) Uani 1 1 d . . . . .
H53 H 0.870609 0.216510 0.240490 0.060 Uiso 1 1 calc R U . . .
C60 C 0.9063(3) 0.3874(3) 0.2607(3) 0.0485(11) Uani 1 1 d . . . . .
H60 H 0.895822 0.445399 0.277632 0.058 Uiso 1 1 calc R U . . .
C17 C 0.7542(3) 0.1517(3) 0.5839(3) 0.0508(11) Uani 1 1 d . . . . .
H17 H 0.761069 0.195153 0.631091 0.061 Uiso 1 1 calc R U . . .
C7 C 0.6321(3) 0.3018(3) 0.6394(3) 0.0501(11) Uani 1 1 d . . . . .
H7 H 0.670339 0.356716 0.620174 0.060 Uiso 1 1 calc R U . . .
C46 C 0.4188(3) 0.3048(3) -0.0929(3) 0.0547(12) Uani 1 1 d . . . . .
H46 H 0.472240 0.342503 -0.113017 0.066 Uiso 1 1 calc R U . . .
C29 C 0.6939(3) 0.6929(3) 0.4445(3) 0.0588(12) Uani 1 1 d . . . . .
H29 H 0.696002 0.710277 0.387212 0.071 Uiso 1 1 calc R U . . .
C8 C 0.6088(4) 0.3059(3) 0.7221(3) 0.0622(13) Uani 1 1 d . . . . .
H8 H 0.631795 0.363066 0.758023 0.075 Uiso 1 1 calc R U . . .
C38 C 0.4753(3) 0.4766(3) 0.2245(3) 0.0531(11) Uani 1 1 d . . . . .
H38 H 0.417334 0.480944 0.195602 0.064 Uiso 1 1 calc R U . . .
C26 C 0.6891(3) 0.6439(3) 0.6146(3) 0.0640(13) Uani 1 1 d . . . . .
H26 H 0.688149 0.627892 0.672324 0.077 Uiso 1 1 calc R U . . .
C35 C 0.8830(3) 0.6503(3) 0.4147(3) 0.0563(12) Uani 1 1 d . . . . .
H35 H 0.883146 0.656288 0.475107 0.068 Uiso 1 1 calc R U . . .
C28 C 0.6856(3) 0.7536(3) 0.5071(4) 0.0699(15) Uani 1 1 d . . . . .
H28 H 0.681658 0.811423 0.492212 0.084 Uiso 1 1 calc R U . . .
C55 C 0.7419(4) 0.0522(3) 0.2084(3) 0.0591(12) Uani 1 1 d . . . . .
H55 H 0.801110 0.051728 0.238595 0.071 Uiso 1 1 calc R U . . .
C9 C 0.5525(4) 0.2262(4) 0.7505(3) 0.0666(14) Uani 1 1 d . . . . .
H9 H 0.535000 0.229188 0.805036 0.080 Uiso 1 1 calc R U . . .
C14 C 0.7391(3) 0.0241(3) 0.4461(3) 0.0629(13) Uani 1 1 d . . . . .
H14 H 0.734177 -0.018673 0.399094 0.075 Uiso 1 1 calc R U . . .
C32 C 0.8850(4) 0.6347(3) 0.2379(3) 0.0677(14) Uani 1 1 d . . . . .
H32 H 0.885335 0.629686 0.177577 0.081 Uiso 1 1 calc R U . . .
C42 C 0.3510(3) 0.2134(3) 0.0155(3) 0.0587(12) Uani 1 1 d . . . . .
H42 H 0.358001 0.187975 0.069567 0.070 Uiso 1 1 calc R U . . .
C33 C 0.9664(4) 0.6895(3) 0.2973(4) 0.0758(16) Uani 1 1 d . . . . .
H33 H 1.022084 0.721603 0.277463 0.091 Uiso 1 1 calc R U . . .
C16 C 0.8088(3) 0.0937(3) 0.5932(3) 0.0615(13) Uani 1 1 d . . . . .
H16 H 0.851384 0.098367 0.646906 0.074 Uiso 1 1 calc R U . . .
C15 C 0.8006(3) 0.0303(3) 0.5251(4) 0.0639(13) Uani 1 1 d . . . . .
H15 H 0.836935 -0.008687 0.532299 0.077 Uiso 1 1 calc R U . . .
C48 C 0.6212(4) 0.4470(3) 0.0274(3) 0.0608(13) Uani 1 1 d . . . . .
H48 H 0.573877 0.462645 0.047863 0.073 Uiso 1 1 calc R U . . .
C10 C 0.5216(3) 0.1421(3) 0.6993(3) 0.0640(13) Uani 1 1 d . . . . .
H10 H 0.484539 0.087385 0.719738 0.077 Uiso 1 1 calc R U . . .
C52 C 0.6871(3) 0.3328(3) -0.0102(3) 0.0588(12) Uani 1 1 d . . . . .
H52 H 0.685311 0.270727 -0.013669 0.071 Uiso 1 1 calc R U . . .
C27 C 0.6832(3) 0.7296(4) 0.5914(4) 0.0745(16) Uani 1 1 d . . . . .
H27 H 0.677571 0.771328 0.633918 0.089 Uiso 1 1 calc R U . . .
C57 C 0.5864(4) -0.0295(3) 0.1226(3) 0.0616(13) Uani 1 1 d . . . . .
H57 H 0.539078 -0.086291 0.095678 0.074 Uiso 1 1 calc R U . . .
C43 C 0.2607(4) 0.1986(3) -0.0332(4) 0.0717(14) Uani 1 1 d . . . . .
H43 H 0.206822 0.162636 -0.012747 0.086 Uiso 1 1 calc R U . . .
C45 C 0.3287(4) 0.2896(4) -0.1421(3) 0.0683(14) Uani 1 1 d . . . . .
H45 H 0.321361 0.315135 -0.196087 0.082 Uiso 1 1 calc R U . . .
C34 C 0.9659(3) 0.6972(3) 0.3864(4) 0.0728(15) Uani 1 1 d . . . . .
H34 H 1.021336 0.733924 0.427222 0.087 Uiso 1 1 calc R U . . .
C44 C 0.2499(4) 0.2371(4) -0.1124(4) 0.0787(16) Uani 1 1 d . . . . .
H44 H 0.188530 0.227318 -0.145616 0.094 Uiso 1 1 calc R U . . .
C65 C 0.9345(3) 0.3980(3) 0.1718(3) 0.0701(14) Uani 1 1 d . . . . .
H65A H 0.883560 0.407537 0.128718 0.084 Uiso 1 1 calc R U . . .
H65B H 0.942312 0.340466 0.151201 0.084 Uiso 1 1 calc R U . . .
C61 C 0.9883(3) 0.3810(4) 0.3320(3) 0.0712(14) Uani 1 1 d . . . . .
H61A H 0.969830 0.376956 0.389167 0.085 Uiso 1 1 calc R U . . .
H61B H 1.001046 0.324221 0.317777 0.085 Uiso 1 1 calc R U . . .
C51 C 0.7615(4) 0.4035(4) -0.0356(3) 0.0756(15) Uani 1 1 d . . . . .
H51 H 0.808264 0.388531 -0.057739 0.091 Uiso 1 1 calc R U . . .
C50 C 0.7655(4) 0.4952(4) -0.0277(3) 0.0818(17) Uani 1 1 d . . . . .
H50 H 0.815493 0.542638 -0.044284 0.098 Uiso 1 1 calc R U . . .
C56 C 0.6725(4) -0.0305(3) 0.1719(3) 0.0635(13) Uani 1 1 d . . . . .
H56 H 0.682461 -0.087352 0.179629 0.076 Uiso 1 1 calc R U . . .
C49 C 0.6970(4) 0.5176(3) 0.0041(3) 0.0779(16) Uani 1 1 d . . . . .
H49 H 0.700945 0.580270 0.010157 0.093 Uiso 1 1 calc R U . . .
C64 C 1.0283(4) 0.4816(4) 0.1781(4) 0.0901(18) Uani 1 1 d . . . . .
H64A H 1.047327 0.483335 0.121186 0.108 Uiso 1 1 calc R U . . .
H64B H 1.017598 0.539907 0.190444 0.108 Uiso 1 1 calc R U . . .
C63 C 1.1083(4) 0.4759(5) 0.2492(5) 0.108(2) Uani 1 1 d . . . . .
H63A H 1.164944 0.532354 0.253893 0.130 Uiso 1 1 calc R U . . .
H63B H 1.124785 0.421737 0.233560 0.130 Uiso 1 1 calc R U . . .
C62 C 1.0782(4) 0.4664(4) 0.3377(4) 0.0897(18) Uani 1 1 d . . . . .
H62A H 1.129857 0.460795 0.382751 0.108 Uiso 1 1 calc R U . . .
H62B H 1.066514 0.522817 0.355413 0.108 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Y1 N1 2.278(3) . ?
Y1 N3 2.739(3) . ?
Y1 N2 2.301(3) . ?
Y1 N5 2.300(3) . ?
Y1 N4 2.389(3) . ?
Y1 C20 2.823(4) . ?
Y1 C21 2.790(3) . ?
Y1 C18 2.805(3) . ?
Y1 C19 2.829(3) . ?
N1 C4 1.396(4) . ?
N1 C1 1.385(4) . ?
N3 C21 1.396(4) . ?
N3 C18 1.396(4) . ?
N3 C22 1.477(4) . ?
N2 C36 1.394(4) . ?
N2 C39 1.367(4) . ?
N5 N6 1.413(4) . ?
N5 C59 1.372(4) . ?
N4 C53 1.294(5) . ?
N4 C60 1.488(5) . ?
N6 C40 1.286(4) . ?
C20 H20 0.9800 . ?
C20 C21 1.377(5) . ?
C20 C19 1.424(5) . ?
C4 C5 1.525(5) . ?
C4 C3 1.358(5) . ?
C21 C23 1.526(4) . ?
C18 C19 1.376(5) . ?
C18 C5 1.513(5) . ?
C19 H19 0.9800 . ?
C5 C12 1.561(5) . ?
C5 C6 1.544(5) . ?
C1 H1 0.9300 . ?
C1 C2 1.344(5) . ?
C12 C13 1.391(5) . ?
C12 C17 1.381(5) . ?
C59 C58 1.415(5) . ?
C59 C54 1.433(5) . ?
C30 C23 1.547(5) . ?
C30 C31 1.380(5) . ?
C30 C35 1.380(5) . ?
C25 H25 0.9300 . ?
C25 C24 1.376(5) . ?
C25 C26 1.389(6) . ?
C36 C23 1.528(5) . ?
C36 C37 1.375(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.415(5) . ?
C24 C23 1.530(5) . ?
C24 C29 1.397(5) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C39 H39 0.9300 . ?
C39 C38 1.352(5) . ?
C3 H3 0.9300 . ?
C58 H58 0.9300 . ?
C58 C57 1.358(5) . ?
C41 C40 1.486(5) . ?
C41 C46 1.370(5) . ?
C41 C42 1.390(6) . ?
C31 H31 0.9300 . ?
C31 C32 1.390(6) . ?
C6 C11 1.386(5) . ?
C6 C7 1.383(5) . ?
C54 C53 1.436(6) . ?
C54 C55 1.419(5) . ?
C11 H11 0.9300 . ?
C11 C10 1.369(5) . ?
C13 H13 0.9300 . ?
C13 C14 1.391(5) . ?
C47 C40 1.497(5) . ?
C47 C48 1.373(5) . ?
C47 C52 1.393(6) . ?
C37 H37 0.9300 . ?
C37 C38 1.411(5) . ?
C53 H53 0.9300 . ?
C60 H60 0.9800 . ?
C60 C65 1.506(6) . ?
C60 C61 1.524(6) . ?
C17 H17 0.9300 . ?
C17 C16 1.390(5) . ?
C7 H7 0.9300 . ?
C7 C8 1.388(5) . ?
C46 H46 0.9300 . ?
C46 C45 1.366(6) . ?
C29 H29 0.9300 . ?
C29 C28 1.362(6) . ?
C8 H8 0.9300 . ?
C8 C9 1.357(6) . ?
C38 H38 0.9300 . ?
C26 H26 0.9300 . ?
C26 C27 1.383(6) . ?
C35 H35 0.9300 . ?
C35 C34 1.373(6) . ?
C28 H28 0.9300 . ?
C28 C27 1.362(7) . ?
C55 H55 0.9300 . ?
C55 C56 1.347(6) . ?
C9 H9 0.9300 . ?
C9 C10 1.361(6) . ?
C14 H14 0.9300 . ?
C14 C15 1.361(6) . ?
C32 H32 0.9300 . ?
C32 C33 1.364(6) . ?
C42 H42 0.9300 . ?
C42 C43 1.366(6) . ?
C33 H33 0.9300 . ?
C33 C34 1.373(7) . ?
C16 H16 0.9300 . ?
C16 C15 1.356(6) . ?
C15 H15 0.9300 . ?
C48 H48 0.9300 . ?
C48 C49 1.388(6) . ?
C10 H10 0.9300 . ?
C52 H52 0.9300 . ?
C52 C51 1.390(6) . ?
C27 H27 0.9300 . ?
C57 H57 0.9300 . ?
C57 C56 1.383(6) . ?
C43 H43 0.9300 . ?
C43 C44 1.373(7) . ?
C45 H45 0.9300 . ?
C45 C44 1.359(7) . ?
C34 H34 0.9300 . ?
C44 H44 0.9300 . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C65 C64 1.528(6) . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C61 C62 1.507(6) . ?
C51 H51 0.9300 . ?
C51 C50 1.369(7) . ?
C50 H50 0.9300 . ?
C50 C49 1.361(7) . ?
C56 H56 0.9300 . ?
C49 H49 0.9300 . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C64 C63 1.498(7) . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C63 C62 1.512(7) . ?
C62 H62A 0.9700 . ?
C62 H62B 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
N1 Y1 N3 73.75(9) . . ?
N1 Y1 N2 104.16(11) . . ?
N1 Y1 N5 90.10(10) . . ?
N1 Y1 N4 127.71(11) . . ?
N1 Y1 C20 111.07(10) . . ?
N1 Y1 C21 102.98(10) . . ?
N1 Y1 C18 63.52(10) . . ?
N1 Y1 C19 86.88(10) . . ?
N3 Y1 C20 47.11(10) . . ?
N3 Y1 C21 29.24(9) . . ?
N3 Y1 C18 29.15(8) . . ?
N3 Y1 C19 47.08(9) . . ?
N2 Y1 N3 71.83(9) . . ?
N2 Y1 N4 127.86(11) . . ?
N2 Y1 C20 89.67(11) . . ?
N2 Y1 C21 64.62(10) . . ?
N2 Y1 C18 100.91(10) . . ?
N2 Y1 C19 111.99(10) . . ?
N5 Y1 N3 160.92(10) . . ?
N5 Y1 N2 103.36(10) . . ?
N5 Y1 N4 74.67(11) . . ?
N5 Y1 C20 151.83(11) . . ?
N5 Y1 C21 163.89(10) . . ?
N5 Y1 C18 147.84(10) . . ?
N5 Y1 C19 144.19(10) . . ?
N4 Y1 N3 123.22(10) . . ?
N4 Y1 C20 77.61(11) . . ?
N4 Y1 C21 103.62(11) . . ?
N4 Y1 C18 106.07(10) . . ?
N4 Y1 C19 79.16(10) . . ?
C20 Y1 C19 29.19(9) . . ?
C21 Y1 C20 28.38(10) . . ?
C21 Y1 C18 48.26(10) . . ?
C21 Y1 C19 47.66(10) . . ?
C18 Y1 C20 47.54(10) . . ?
C18 Y1 C19 28.27(10) . . ?
C4 N1 Y1 131.8(2) . . ?
C1 N1 Y1 121.6(2) . . ?
C1 N1 C4 104.5(3) . . ?
C21 N3 Y1 77.42(18) . . ?
C21 N3 C22 125.8(3) . . ?
C18 N3 Y1 78.03(18) . . ?
C18 N3 C21 110.0(3) . . ?
C18 N3 C22 124.2(3) . . ?
C22 N3 Y1 113.2(2) . . ?
C36 N2 Y1 128.6(2) . . ?
C39 N2 Y1 123.8(3) . . ?
C39 N2 C36 105.5(3) . . ?
N6 N5 Y1 120.0(2) . . ?
C59 N5 Y1 109.9(2) . . ?
C59 N5 N6 111.8(3) . . ?
C53 N4 Y1 112.3(3) . . ?
C53 N4 C60 117.1(3) . . ?
C60 N4 Y1 130.0(2) . . ?
C40 N6 N5 117.8(3) . . ?
Y1 C20 H20 125.3 . . ?
C21 C20 Y1 74.5(2) . . ?
C21 C20 H20 125.3 . . ?
C21 C20 C19 108.3(3) . . ?
C19 C20 Y1 75.6(2) . . ?
C19 C20 H20 125.3 . . ?
N1 C4 C5 116.8(3) . . ?
C3 C4 N1 110.2(3) . . ?
C3 C4 C5 132.9(3) . . ?
N3 C21 Y1 73.35(18) . . ?
N3 C21 C23 124.2(3) . . ?
C20 C21 Y1 77.1(2) . . ?
C20 C21 N3 106.7(3) . . ?
C20 C21 C23 128.8(3) . . ?
C23 C21 Y1 110.4(2) . . ?
N3 C18 Y1 72.82(18) . . ?
N3 C18 C5 124.0(3) . . ?
C19 C18 Y1 76.9(2) . . ?
C19 C18 N3 106.8(3) . . ?
C19 C18 C5 129.0(3) . . ?
C5 C18 Y1 112.2(2) . . ?
Y1 C19 H19 125.4 . . ?
C20 C19 Y1 75.2(2) . . ?
C20 C19 H19 125.4 . . ?
C18 C19 Y1 74.9(2) . . ?
C18 C19 C20 108.2(3) . . ?
C18 C19 H19 125.4 . . ?
C4 C5 C12 110.4(3) . . ?
C4 C5 C6 112.8(3) . . ?
C18 C5 C4 107.4(3) . . ?
C18 C5 C12 107.6(3) . . ?
C18 C5 C6 112.1(3) . . ?
C6 C5 C12 106.4(3) . . ?
N1 C1 H1 124.3 . . ?
C2 C1 N1 111.5(4) . . ?
C2 C1 H1 124.3 . . ?
C13 C12 C5 121.1(3) . . ?
C17 C12 C5 120.9(3) . . ?
C17 C12 C13 118.0(4) . . ?
N5 C59 C58 123.8(4) . . ?
N5 C59 C54 119.6(3) . . ?
C58 C59 C54 116.6(4) . . ?
C31 C30 C23 121.7(4) . . ?
C35 C30 C23 120.5(4) . . ?
C35 C30 C31 117.7(4) . . ?
C24 C25 H25 119.3 . . ?
C24 C25 C26 121.5(4) . . ?
C26 C25 H25 119.3 . . ?
N2 C36 C23 119.1(3) . . ?
C37 C36 N2 109.6(3) . . ?
C37 C36 C23 131.2(4) . . ?
C1 C2 H2 126.7 . . ?
C1 C2 C3 106.7(4) . . ?
C3 C2 H2 126.7 . . ?
C25 C24 C23 123.4(3) . . ?
C25 C24 C29 117.6(4) . . ?
C29 C24 C23 119.0(4) . . ?
N3 C22 H22A 109.5 . . ?
N3 C22 H22B 109.5 . . ?
N3 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N2 C39 H39 124.3 . . ?
C38 C39 N2 111.4(4) . . ?
C38 C39 H39 124.3 . . ?
C21 C23 C30 106.0(3) . . ?
C21 C23 C36 106.4(3) . . ?
C21 C23 C24 112.9(3) . . ?
C36 C23 C30 112.2(3) . . ?
C36 C23 C24 111.2(3) . . ?
C24 C23 C30 108.1(3) . . ?
C4 C3 C2 107.1(4) . . ?
C4 C3 H3 126.5 . . ?
C2 C3 H3 126.5 . . ?
C59 C58 H58 119.1 . . ?
C57 C58 C59 121.8(4) . . ?
C57 C58 H58 119.1 . . ?
C46 C41 C40 122.5(4) . . ?
C46 C41 C42 117.6(4) . . ?
C42 C41 C40 119.8(4) . . ?
C30 C31 H31 119.7 . . ?
C30 C31 C32 120.5(4) . . ?
C32 C31 H31 119.7 . . ?
C11 C6 C5 119.6(3) . . ?
C7 C6 C5 123.0(3) . . ?
C7 C6 C11 117.3(4) . . ?
C59 C54 C53 123.8(4) . . ?
C55 C54 C59 118.6(4) . . ?
C55 C54 C53 116.7(4) . . ?
C6 C11 H11 119.5 . . ?
C10 C11 C6 121.1(4) . . ?
C10 C11 H11 119.5 . . ?
C12 C13 H13 119.8 . . ?
C14 C13 C12 120.4(4) . . ?
C14 C13 H13 119.8 . . ?
C48 C47 C40 121.4(4) . . ?
C48 C47 C52 118.6(4) . . ?
C52 C47 C40 119.8(4) . . ?
N6 C40 C41 115.8(4) . . ?
N6 C40 C47 125.3(4) . . ?
C41 C40 C47 118.8(3) . . ?
C36 C37 H37 126.7 . . ?
C36 C37 C38 106.7(4) . . ?
C38 C37 H37 126.7 . . ?
N4 C53 C54 127.1(4) . . ?
N4 C53 H53 116.4 . . ?
C54 C53 H53 116.4 . . ?
N4 C60 H60 106.8 . . ?
N4 C60 C65 109.9(3) . . ?
N4 C60 C61 115.2(3) . . ?
C65 C60 H60 106.8 . . ?
C65 C60 C61 110.8(4) . . ?
C61 C60 H60 106.8 . . ?
C12 C17 H17 119.8 . . ?
C12 C17 C16 120.5(4) . . ?
C16 C17 H17 119.8 . . ?
C6 C7 H7 119.5 . . ?
C6 C7 C8 121.1(4) . . ?
C8 C7 H7 119.5 . . ?
C41 C46 H46 119.2 . . ?
C45 C46 C41 121.6(5) . . ?
C45 C46 H46 119.2 . . ?
C24 C29 H29 119.3 . . ?
C28 C29 C24 121.5(5) . . ?
C28 C29 H29 119.3 . . ?
C7 C8 H8 120.1 . . ?
C9 C8 C7 119.8(4) . . ?
C9 C8 H8 120.1 . . ?
C39 C38 C37 106.8(4) . . ?
C39 C38 H38 126.6 . . ?
C37 C38 H38 126.6 . . ?
C25 C26 H26 120.6 . . ?
C27 C26 C25 118.7(5) . . ?
C27 C26 H26 120.6 . . ?
C30 C35 H35 119.0 . . ?
C34 C35 C30 122.0(5) . . ?
C34 C35 H35 119.0 . . ?
C29 C28 H28 120.0 . . ?
C29 C28 C27 120.0(5) . . ?
C27 C28 H28 120.0 . . ?
C54 C55 H55 118.8 . . ?
C56 C55 C54 122.4(4) . . ?
C56 C55 H55 118.8 . . ?
C8 C9 H9 120.0 . . ?
C8 C9 C10 120.0(4) . . ?
C10 C9 H9 120.0 . . ?
C13 C14 H14 119.7 . . ?
C15 C14 C13 120.6(4) . . ?
C15 C14 H14 119.7 . . ?
C31 C32 H32 119.8 . . ?
C33 C32 C31 120.4(5) . . ?
C33 C32 H32 119.8 . . ?
C41 C42 H42 119.5 . . ?
C43 C42 C41 121.0(4) . . ?
C43 C42 H42 119.5 . . ?
C32 C33 H33 120.1 . . ?
C32 C33 C34 119.8(5) . . ?
C34 C33 H33 120.1 . . ?
C17 C16 H16 119.6 . . ?
C15 C16 C17 120.9(4) . . ?
C15 C16 H16 119.6 . . ?
C14 C15 H15 120.2 . . ?
C16 C15 C14 119.6(4) . . ?
C16 C15 H15 120.2 . . ?
C47 C48 H48 119.6 . . ?
C47 C48 C49 120.7(5) . . ?
C49 C48 H48 119.6 . . ?
C11 C10 H10 119.7 . . ?
C9 C10 C11 120.6(4) . . ?
C9 C10 H10 119.7 . . ?
C47 C52 H52 119.8 . . ?
C51 C52 C47 120.4(5) . . ?
C51 C52 H52 119.8 . . ?
C26 C27 H27 119.7 . . ?
C28 C27 C26 120.7(5) . . ?
C28 C27 H27 119.7 . . ?
C58 C57 H57 119.2 . . ?
C58 C57 C56 121.6(4) . . ?
C56 C57 H57 119.2 . . ?
C42 C43 H43 120.1 . . ?
C42 C43 C44 119.8(5) . . ?
C44 C43 H43 120.1 . . ?
C46 C45 H45 120.0 . . ?
C44 C45 C46 120.0(5) . . ?
C44 C45 H45 120.0 . . ?
C35 C34 C33 119.6(5) . . ?
C35 C34 H34 120.2 . . ?
C33 C34 H34 120.2 . . ?
C43 C44 H44 120.0 . . ?
C45 C44 C43 120.0(5) . . ?
C45 C44 H44 120.0 . . ?
C60 C65 H65A 109.4 . . ?
C60 C65 H65B 109.4 . . ?
C60 C65 C64 111.2(4) . . ?
H65A C65 H65B 108.0 . . ?
C64 C65 H65A 109.4 . . ?
C64 C65 H65B 109.4 . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
H61A C61 H61B 108.1 . . ?
C62 C61 C60 110.6(4) . . ?
C62 C61 H61A 109.5 . . ?
C62 C61 H61B 109.5 . . ?
C52 C51 H51 120.2 . . ?
C50 C51 C52 119.6(5) . . ?
C50 C51 H51 120.2 . . ?
C51 C50 H50 119.7 . . ?
C49 C50 C51 120.6(5) . . ?
C49 C50 H50 119.7 . . ?
C55 C56 C57 118.9(4) . . ?
C55 C56 H56 120.5 . . ?
C57 C56 H56 120.5 . . ?
C48 C49 H49 120.0 . . ?
C50 C49 C48 120.1(5) . . ?
C50 C49 H49 120.0 . . ?
C65 C64 H64A 109.1 . . ?
C65 C64 H64B 109.1 . . ?
H64A C64 H64B 107.9 . . ?
C63 C64 C65 112.3(5) . . ?
C63 C64 H64A 109.1 . . ?
C63 C64 H64B 109.1 . . ?
C64 C63 H63A 109.6 . . ?
C64 C63 H63B 109.6 . . ?
C64 C63 C62 110.3(5) . . ?
H63A C63 H63B 108.1 . . ?
C62 C63 H63A 109.6 . . ?
C62 C63 H63B 109.6 . . ?
C61 C62 C63 111.0(5) . . ?
C61 C62 H62A 109.4 . . ?
C61 C62 H62B 109.4 . . ?
C63 C62 H62A 109.4 . . ?
C63 C62 H62B 109.4 . . ?
H62A C62 H62B 108.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Y1 N1 C4 C5 -19.7(4) . . . . ?
Y1 N1 C4 C3 163.2(2) . . . . ?
Y1 N1 C1 C2 -164.9(2) . . . . ?
Y1 N3 C21 C20 -70.6(2) . . . . ?
Y1 N3 C21 C23 103.7(3) . . . . ?
Y1 N3 C18 C19 70.0(2) . . . . ?
Y1 N3 C18 C5 -105.5(3) . . . . ?
Y1 N2 C36 C23 12.4(5) . . . . ?
Y1 N2 C36 C37 -163.8(3) . . . . ?
Y1 N2 C39 C38 164.3(3) . . . . ?
Y1 N5 N6 C40 89.1(4) . . . . ?
Y1 N5 C59 C58 132.7(3) . . . . ?
Y1 N5 C59 C54 -49.5(4) . . . . ?
Y1 N4 C53 C54 22.5(5) . . . . ?
Y1 N4 C60 C65 -122.2(3) . . . . ?
Y1 N4 C60 C61 111.8(4) . . . . ?
Y1 C20 C21 N3 68.0(2) . . . . ?
Y1 C20 C21 C23 -106.0(4) . . . . ?
Y1 C20 C19 C18 -68.2(2) . . . . ?
Y1 C21 C23 C30 -85.4(3) . . . . ?
Y1 C21 C23 C36 34.2(3) . . . . ?
Y1 C21 C23 C24 156.5(2) . . . . ?
Y1 C18 C19 C20 68.4(2) . . . . ?
Y1 C18 C5 C4 -28.3(3) . . . . ?
Y1 C18 C5 C12 90.6(3) . . . . ?
Y1 C18 C5 C6 -152.8(2) . . . . ?
N1 C4 C5 C18 31.2(4) . . . . ?
N1 C4 C5 C12 -85.9(3) . . . . ?
N1 C4 C5 C6 155.2(3) . . . . ?
N1 C4 C3 C2 -0.2(4) . . . . ?
N1 C1 C2 C3 -0.9(4) . . . . ?
N3 C21 C23 C30 -168.6(3) . . . . ?
N3 C21 C23 C36 -49.1(4) . . . . ?
N3 C21 C23 C24 73.2(4) . . . . ?
N3 C18 C19 Y1 -67.2(2) . . . . ?
N3 C18 C19 C20 1.2(4) . . . . ?
N3 C18 C5 C4 55.4(4) . . . . ?
N3 C18 C5 C12 174.3(3) . . . . ?
N3 C18 C5 C6 -69.1(4) . . . . ?
N2 C36 C23 C21 -32.6(4) . . . . ?
N2 C36 C23 C30 82.8(4) . . . . ?
N2 C36 C23 C24 -156.0(3) . . . . ?
N2 C36 C37 C38 0.5(4) . . . . ?
N2 C39 C38 C37 0.6(5) . . . . ?
N5 N6 C40 C41 -174.3(3) . . . . ?
N5 N6 C40 C47 9.8(5) . . . . ?
N5 C59 C58 C57 -178.7(4) . . . . ?
N5 C59 C54 C53 -10.7(6) . . . . ?
N5 C59 C54 C55 -179.7(3) . . . . ?
N4 C60 C65 C64 177.5(4) . . . . ?
N4 C60 C61 C62 -177.7(4) . . . . ?
N6 N5 C59 C58 -3.0(5) . . . . ?
N6 N5 C59 C54 174.8(3) . . . . ?
C20 C21 C23 C30 4.3(5) . . . . ?
C20 C21 C23 C36 123.9(4) . . . . ?
C20 C21 C23 C24 -113.8(4) . . . . ?
C4 N1 C1 C2 0.8(4) . . . . ?
C4 C5 C12 C13 20.9(5) . . . . ?
C4 C5 C12 C17 -159.5(3) . . . . ?
C4 C5 C6 C11 59.0(4) . . . . ?
C4 C5 C6 C7 -125.5(4) . . . . ?
C21 N3 C18 Y1 -71.7(2) . . . . ?
C21 N3 C18 C19 -1.7(4) . . . . ?
C21 N3 C18 C5 -177.2(3) . . . . ?
C21 C20 C19 Y1 67.9(3) . . . . ?
C21 C20 C19 C18 -0.3(4) . . . . ?
C18 N3 C21 Y1 72.1(2) . . . . ?
C18 N3 C21 C20 1.5(4) . . . . ?
C18 N3 C21 C23 175.8(3) . . . . ?
C18 C5 C12 C13 -96.0(4) . . . . ?
C18 C5 C12 C17 83.6(4) . . . . ?
C18 C5 C6 C11 -179.6(3) . . . . ?
C18 C5 C6 C7 -4.1(5) . . . . ?
C19 C20 C21 Y1 -68.7(2) . . . . ?
C19 C20 C21 N3 -0.7(4) . . . . ?
C19 C20 C21 C23 -174.7(3) . . . . ?
C19 C18 C5 C4 -119.1(4) . . . . ?
C19 C18 C5 C12 -0.2(5) . . . . ?
C19 C18 C5 C6 116.4(4) . . . . ?
C5 C4 C3 C2 -176.7(4) . . . . ?
C5 C18 C19 Y1 108.0(4) . . . . ?
C5 C18 C19 C20 176.4(3) . . . . ?
C5 C12 C13 C14 -178.9(4) . . . . ?
C5 C12 C17 C16 178.7(4) . . . . ?
C5 C6 C11 C10 177.9(4) . . . . ?
C5 C6 C7 C8 -177.3(4) . . . . ?
C1 N1 C4 C5 176.8(3) . . . . ?
C1 N1 C4 C3 -0.4(4) . . . . ?
C1 C2 C3 C4 0.6(4) . . . . ?
C12 C5 C6 C11 -62.2(4) . . . . ?
C12 C5 C6 C7 113.2(4) . . . . ?
C12 C13 C14 C15 -0.2(6) . . . . ?
C12 C17 C16 C15 0.6(7) . . . . ?
C59 N5 N6 C40 -140.1(3) . . . . ?
C59 C58 C57 C56 -1.6(7) . . . . ?
C59 C54 C53 N4 26.6(7) . . . . ?
C59 C54 C55 C56 -1.7(6) . . . . ?
C30 C31 C32 C33 1.2(7) . . . . ?
C30 C35 C34 C33 0.5(7) . . . . ?
C25 C24 C23 C21 -5.1(5) . . . . ?
C25 C24 C23 C30 -122.0(4) . . . . ?
C25 C24 C23 C36 114.5(4) . . . . ?
C25 C24 C29 C28 -0.5(6) . . . . ?
C25 C26 C27 C28 -0.7(7) . . . . ?
C36 N2 C39 C38 -0.2(4) . . . . ?
C36 C37 C38 C39 -0.7(5) . . . . ?
C24 C25 C26 C27 0.7(6) . . . . ?
C24 C29 C28 C27 0.6(7) . . . . ?
C22 N3 C21 Y1 -109.7(3) . . . . ?
C22 N3 C21 C20 179.7(3) . . . . ?
C22 N3 C21 C23 -6.0(5) . . . . ?
C22 N3 C18 Y1 110.1(3) . . . . ?
C22 N3 C18 C19 -179.9(3) . . . . ?
C22 N3 C18 C5 4.6(5) . . . . ?
C39 N2 C36 C23 175.9(3) . . . . ?
C39 N2 C36 C37 -0.2(4) . . . . ?
C23 C30 C31 C32 -178.8(4) . . . . ?
C23 C30 C35 C34 178.0(4) . . . . ?
C23 C36 C37 C38 -175.0(4) . . . . ?
C23 C24 C29 C28 -179.9(4) . . . . ?
C3 C4 C5 C18 -152.5(4) . . . . ?
C3 C4 C5 C12 90.5(5) . . . . ?
C3 C4 C5 C6 -28.5(5) . . . . ?
C58 C59 C54 C53 167.2(4) . . . . ?
C58 C59 C54 C55 -1.8(5) . . . . ?
C58 C57 C56 C55 -2.0(7) . . . . ?
C41 C46 C45 C44 2.1(7) . . . . ?
C41 C42 C43 C44 -1.0(7) . . . . ?
C31 C30 C23 C21 97.1(4) . . . . ?
C31 C30 C23 C36 -18.7(5) . . . . ?
C31 C30 C23 C24 -141.6(4) . . . . ?
C31 C30 C35 C34 0.5(6) . . . . ?
C31 C32 C33 C34 -0.2(7) . . . . ?
C6 C5 C12 C13 143.7(3) . . . . ?
C6 C5 C12 C17 -36.7(4) . . . . ?
C6 C11 C10 C9 -0.5(7) . . . . ?
C6 C7 C8 C9 -0.4(7) . . . . ?
C54 C59 C58 C57 3.4(6) . . . . ?
C54 C55 C56 C57 3.7(7) . . . . ?
C11 C6 C7 C8 -1.7(6) . . . . ?
C13 C12 C17 C16 -1.7(6) . . . . ?
C13 C14 C15 C16 -0.9(7) . . . . ?
C47 C48 C49 C50 1.3(7) . . . . ?
C47 C52 C51 C50 2.0(7) . . . . ?
C40 C41 C46 C45 176.1(4) . . . . ?
C40 C41 C42 C43 -176.7(4) . . . . ?
C40 C47 C48 C49 -174.3(4) . . . . ?
C40 C47 C52 C51 172.8(4) . . . . ?
C37 C36 C23 C21 142.5(4) . . . . ?
C37 C36 C23 C30 -102.0(5) . . . . ?
C37 C36 C23 C24 19.1(5) . . . . ?
C53 N4 C60 C65 67.4(5) . . . . ?
C53 N4 C60 C61 -58.6(5) . . . . ?
C53 C54 C55 C56 -171.5(4) . . . . ?
C60 N4 C53 C54 -165.4(4) . . . . ?
C60 C65 C64 C63 54.1(6) . . . . ?
C60 C61 C62 C63 -58.3(6) . . . . ?
C17 C12 C13 C14 1.5(6) . . . . ?
C17 C16 C15 C14 0.8(7) . . . . ?
C7 C6 C11 C10 2.2(6) . . . . ?
C7 C8 C9 C10 2.2(7) . . . . ?
C46 C41 C40 N6 -157.0(4) . . . . ?
C46 C41 C40 C47 19.2(5) . . . . ?
C46 C41 C42 C43 2.3(6) . . . . ?
C46 C45 C44 C43 -0.6(8) . . . . ?
C29 C24 C23 C21 174.3(3) . . . . ?
C29 C24 C23 C30 57.4(4) . . . . ?
C29 C24 C23 C36 -66.2(4) . . . . ?
C29 C28 C27 C26 0.0(7) . . . . ?
C8 C9 C10 C11 -1.8(8) . . . . ?
C26 C25 C24 C23 179.2(4) . . . . ?
C26 C25 C24 C29 -0.1(6) . . . . ?
C35 C30 C23 C21 -80.3(4) . . . . ?
C35 C30 C23 C36 163.9(3) . . . . ?
C35 C30 C23 C24 41.0(4) . . . . ?
C35 C30 C31 C32 -1.4(6) . . . . ?
C55 C54 C53 N4 -164.2(4) . . . . ?
C32 C33 C34 C35 -0.7(7) . . . . ?
C42 C41 C40 N6 21.9(5) . . . . ?
C42 C41 C40 C47 -161.9(4) . . . . ?
C42 C41 C46 C45 -2.8(6) . . . . ?
C42 C43 C44 C45 0.1(8) . . . . ?
C48 C47 C40 N6 -128.6(4) . . . . ?
C48 C47 C40 C41 55.6(5) . . . . ?
C48 C47 C52 C51 -1.8(6) . . . . ?
C52 C47 C40 N6 57.0(5) . . . . ?
C52 C47 C40 C41 -118.8(4) . . . . ?
C52 C47 C48 C49 0.1(6) . . . . ?
C52 C51 C50 C49 -0.5(8) . . . . ?
C65 C60 C61 C62 56.7(5) . . . . ?
C65 C64 C63 C62 -55.0(7) . . . . ?
C61 C60 C65 C64 -54.1(5) . . . . ?
C51 C50 C49 C48 -1.2(8) . . . . ?
C64 C63 C62 C61 57.3(7) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 -0.372 981.6 195.0 ?

_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_3a'
_database_code_depnum_ccdc_archive 'CCDC 2192997'
loop_
_audit_author_name
_audit_author_address
'Dianjun Guo'
;Anhui Normal University
China
;
_audit_update_record             
;
2022-08-13 deposited with the CCDC.	2023-07-19 downloaded from the CCDC.
;
_audit_creation_date             2022-04-12
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C56 H52 Lu N5 Si'
_chemical_formula_sum            'C56 H52 Lu N5 Si'
_chemical_formula_weight         998.08
_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'
Lu Lu -0.4720 5.8584 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   10.8724(6)
_cell_length_b                   13.1419(7)
_cell_length_c                   18.0651(10)
_cell_angle_alpha                97.7980(10)
_cell_angle_beta                 96.3490(10)
_cell_angle_gamma                111.5590(10)
_cell_volume                     2342.1(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      23.565
_cell_measurement_theta_min      2.167
_shelx_estimated_absorpt_T_max   0.670
_shelx_estimated_absorpt_T_min   0.646
_exptl_absorpt_coefficient_mu    2.176
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.4478
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1107 before and 0.0492 after correction. The Ratio of minimum to maximum transmission is 0.6007. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1016
_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  0.0492
_diffrn_reflns_av_unetI/netI     0.0726
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            27571
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.468
_diffrn_reflns_theta_min         1.155
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7831
_reflns_number_total             10573
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.181
_refine_diff_density_min         -0.711
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     572
_refine_ls_number_reflns         10573
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0729
_refine_ls_R_factor_gt           0.0455
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0368P)²+0.0142P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0840
_refine_ls_wR_factor_ref         0.0915
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Ternary CH refined with riding coordinates:
 C19(H19), C20(H20)
1.b Secondary CH2 refined with riding coordinates:
 C53(H53A,H53B)
1.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C11(H11), C13(H13), C17(H17), C16(H16), C1(H1), C52(H52), C7(H7),
 C31(H31), C15(H15), C9(H9), C14(H14), C2(H2), C39(H39), C37(H37), C10(H10),
 C8(H8), C48(H48), C35(H35), C26(H26), C41(H41), C45(H45), C25(H25), C51(H51),
 C32(H32), C38(H38), C33(H33), C42(H42), C29(H29), C50(H50), C34(H34), C49(H49),
  C44(H44), C27(H27), C43(H43), C28(H28)
1.d Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C56(H56A,H56B,H56C), C54(H54A,H54B,H54C), C55(H55A,H55B,
 H55C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Lu1 Lu 0.68480(2) 0.64183(2) 0.26215(2) 0.04224(7) Uani 1 1 d . . . . .
Si1 Si 1.14108(14) 0.82551(14) 0.27134(9) 0.0699(4) Uani 1 1 d . . . . .
N3 N 0.4746(3) 0.5887(2) 0.33120(18) 0.0332(7) Uani 1 1 d . . . . .
N5 N 0.8026(3) 0.7445(3) 0.1851(2) 0.0454(9) Uani 1 1 d . . . . .
N2 N 0.7747(3) 0.6657(3) 0.3836(2) 0.0471(9) Uani 1 1 d . . . . .
N1 N 0.5698(4) 0.4622(3) 0.2100(2) 0.0479(9) Uani 1 1 d . . . . .
N4 N 0.8654(4) 0.6828(3) 0.2142(2) 0.0497(9) Uani 1 1 d . . . . .
C21 C 0.4185(4) 0.5741(3) 0.2551(2) 0.0384(9) Uani 1 1 d . . . . .
C18 C 0.5448(4) 0.7017(3) 0.3607(2) 0.0340(9) Uani 1 1 d . . . . .
C19 C 0.5372(4) 0.7572(3) 0.3016(2) 0.0415(10) Uani 1 1 d . . . . .
H19 H 0.565835 0.838135 0.306925 0.050 Uiso 1 1 calc R . . . .
C5 C 0.6272(4) 0.7504(3) 0.4402(2) 0.0361(9) Uani 1 1 d . . . . .
C23 C 0.3382(4) 0.4608(3) 0.2039(2) 0.0397(10) Uani 1 1 d . . . . .
C22 C 0.4623(4) 0.4972(3) 0.3729(2) 0.0411(10) Uani 1 1 d . . . . .
H22A H 0.442219 0.429476 0.337490 0.062 Uiso 1 1 calc GR . . . .
H22B H 0.391263 0.487655 0.401893 0.062 Uiso 1 1 calc GR . . . .
H22C H 0.545247 0.515059 0.406469 0.062 Uiso 1 1 calc GR . . . .
C20 C 0.4592(4) 0.6782(3) 0.2359(2) 0.0408(10) Uani 1 1 d . . . . .
H20 H 0.424666 0.695533 0.188860 0.049 Uiso 1 1 calc R . . . .
C4 C 0.7307(4) 0.6971(3) 0.4482(2) 0.0391(10) Uani 1 1 d . . . . .
C36 C 0.4333(5) 0.3988(3) 0.1968(2) 0.0459(11) Uani 1 1 d . . . . .
C30 C 0.2958(4) 0.4872(3) 0.1255(2) 0.0430(10) Uani 1 1 d . . . . .
C6 C 0.5430(4) 0.7344(3) 0.5034(2) 0.0397(10) Uani 1 1 d . . . . .
C46 C 0.8307(4) 0.8138(4) 0.1383(3) 0.0495(11) Uani 1 1 d . . . . .
C47 C 0.9406(4) 0.8418(4) 0.0928(3) 0.0514(12) Uani 1 1 d . . . . .
C12 C 0.6953(4) 0.8778(3) 0.4427(2) 0.0404(10) Uani 1 1 d . . . . .
C3 C 0.7973(4) 0.6769(3) 0.5099(3) 0.0481(11) Uani 1 1 d . . . . .
H3 H 0.786494 0.691202 0.560070 0.058 Uiso 1 1 calc R . . . .
C40 C 0.7316(5) 0.8669(4) 0.1274(3) 0.0551(12) Uani 1 1 d . . . . .
C11 C 0.4063(4) 0.6776(3) 0.4909(3) 0.0480(11) Uani 1 1 d . . . . .
H11 H 0.360735 0.645302 0.441522 0.058 Uiso 1 1 calc R . . . .
C13 C 0.8284(4) 0.9294(4) 0.4366(3) 0.0521(12) Uani 1 1 d . . . . .
H13 H 0.882596 0.888746 0.434612 0.063 Uiso 1 1 calc R . . . .
C17 C 0.6182(5) 0.9415(3) 0.4467(3) 0.0493(11) Uani 1 1 d . . . . .
H17 H 0.528889 0.908485 0.452214 0.059 Uiso 1 1 calc R . . . .
C16 C 0.6717(5) 1.0530(4) 0.4425(3) 0.0577(13) Uani 1 1 d . . . . .
H16 H 0.618110 1.094216 0.444322 0.069 Uiso 1 1 calc R . . . .
C1 C 0.8691(4) 0.6245(4) 0.4072(3) 0.0558(12) Uani 1 1 d . . . . .
H1 H 0.915487 0.596504 0.375280 0.067 Uiso 1 1 calc R . . . .
C52 C 1.0260(5) 0.9527(4) 0.0985(3) 0.0642(14) Uani 1 1 d . . . . .
H52 H 1.015285 1.008177 0.131699 0.077 Uiso 1 1 calc R . . . .
C7 C 0.6063(5) 0.7842(4) 0.5777(3) 0.0560(12) Uani 1 1 d . . . . .
H7 H 0.698614 0.824978 0.587864 0.067 Uiso 1 1 calc R . . . .
C24 C 0.2086(4) 0.3972(4) 0.2327(3) 0.0490(11) Uani 1 1 d . . . . .
C53 C 1.0056(4) 0.6993(4) 0.2076(3) 0.0584(13) Uani 1 1 d . . . . .
H53A H 1.016284 0.704209 0.155420 0.070 Uiso 1 1 calc R . . . .
H53B H 1.019817 0.633593 0.218020 0.070 Uiso 1 1 calc R . . . .
C31 C 0.1968(5) 0.5277(4) 0.1159(3) 0.0617(13) Uani 1 1 d . . . . .
H31 H 0.148946 0.532206 0.154983 0.074 Uiso 1 1 calc R . . . .
C15 C 0.8036(5) 1.1030(4) 0.4358(3) 0.0657(14) Uani 1 1 d . . . . .
H15 H 0.839642 1.178053 0.432717 0.079 Uiso 1 1 calc R . . . .
C9 C 0.3984(7) 0.7143(4) 0.6228(3) 0.0688(16) Uani 1 1 d . . . . .
H9 H 0.350143 0.705851 0.662560 0.083 Uiso 1 1 calc R . . . .
C14 C 0.8823(5) 1.0426(4) 0.4335(3) 0.0645(14) Uani 1 1 d . . . . .
H14 H 0.972367 1.077122 0.429915 0.077 Uiso 1 1 calc R . . . .
C2 C 0.8847(5) 0.6306(4) 0.4829(3) 0.0579(13) Uani 1 1 d . . . . .
H2 H 0.942752 0.608176 0.511880 0.070 Uiso 1 1 calc R . . . .
C39 C 0.6295(6) 0.3880(4) 0.1927(3) 0.0583(13) Uani 1 1 d . . . . .
H39 H 0.721693 0.407579 0.196744 0.070 Uiso 1 1 calc R . . . .
C37 C 0.4119(6) 0.2907(4) 0.1720(3) 0.0743(16) Uani 1 1 d . . . . .
H37 H 0.328878 0.231243 0.159183 0.089 Uiso 1 1 calc R . . . .
C10 C 0.3345(5) 0.6672(4) 0.5502(3) 0.0603(13) Uani 1 1 d . . . . .
H10 H 0.241999 0.627703 0.540275 0.072 Uiso 1 1 calc R . . . .
C8 C 0.5347(7) 0.7744(4) 0.6370(3) 0.0687(15) Uani 1 1 d . . . . .
H8 H 0.578836 0.808401 0.686336 0.082 Uiso 1 1 calc R . . . .
C48 C 0.9578(6) 0.7626(5) 0.0411(3) 0.0690(15) Uani 1 1 d . . . . .
H48 H 0.901141 0.688050 0.035134 0.083 Uiso 1 1 calc R . . . .
C35 C 0.3584(5) 0.4754(5) 0.0655(3) 0.0744(16) Uani 1 1 d . . . . .
H35 H 0.423060 0.444798 0.069232 0.089 Uiso 1 1 calc R . . . .
C26 C 0.0378(5) 0.3924(5) 0.3079(3) 0.0756(16) Uani 1 1 d . . . . .
H26 H 0.008129 0.429399 0.345038 0.091 Uiso 1 1 calc R . . . .
C41 C 0.7191(5) 0.9395(4) 0.1848(3) 0.0677(15) Uani 1 1 d . . . . .
H41 H 0.775387 0.957995 0.231424 0.081 Uiso 1 1 calc R . . . .
C45 C 0.6458(5) 0.8401(5) 0.0587(3) 0.0769(16) Uani 1 1 d . . . . .
H45 H 0.653506 0.792336 0.018218 0.092 Uiso 1 1 calc R . . . .
C25 C 0.1603(5) 0.4466(4) 0.2870(3) 0.0610(13) Uani 1 1 d . . . . .
H25 H 0.211795 0.519763 0.311079 0.073 Uiso 1 1 calc R . . . .
C51 C 1.1263(6) 0.9810(5) 0.0555(3) 0.0783(17) Uani 1 1 d . . . . .
H51 H 1.183166 1.055379 0.060658 0.094 Uiso 1 1 calc R . . . .
C32 C 0.1661(6) 0.5618(5) 0.0500(3) 0.0736(16) Uani 1 1 d . . . . .
H32 H 0.099859 0.590642 0.045384 0.088 Uiso 1 1 calc R . . . .
C38 C 0.5376(7) 0.2843(5) 0.1692(3) 0.0806(18) Uani 1 1 d . . . . .
H38 H 0.553678 0.220434 0.153955 0.097 Uiso 1 1 calc R . . . .
C33 C 0.2326(6) 0.5533(5) -0.0081(3) 0.0774(17) Uani 1 1 d . . . . .
H33 H 0.214005 0.578017 -0.052251 0.093 Uiso 1 1 calc R . . . .
C42 C 0.6239(6) 0.9866(5) 0.1752(4) 0.0872(19) Uani 1 1 d . . . . .
H42 H 0.618079 1.037048 0.214602 0.105 Uiso 1 1 calc R . . . .
C56 C 1.2793(5) 0.8856(6) 0.2186(4) 0.098(2) Uani 1 1 d . . . . .
H56A H 1.309626 0.828965 0.199114 0.147 Uiso 1 1 calc GR . . . .
H56B H 1.352383 0.945453 0.252131 0.147 Uiso 1 1 calc GR . . . .
H56C H 1.247487 0.913503 0.177297 0.147 Uiso 1 1 calc GR . . . .
C29 C 0.1249(6) 0.2910(5) 0.1965(4) 0.110(3) Uani 1 1 d . . . . .
H29 H 0.151518 0.255171 0.157193 0.132 Uiso 1 1 calc R . . . .
C50 C 1.1437(6) 0.9024(6) 0.0057(4) 0.0817(18) Uani 1 1 d . . . . .
H50 H 1.212365 0.922658 -0.022639 0.098 Uiso 1 1 calc R . . . .
C34 C 0.3260(6) 0.5088(6) -0.0015(3) 0.092(2) Uani 1 1 d . . . . .
H34 H 0.369309 0.500253 -0.042077 0.110 Uiso 1 1 calc R . . . .
C54 C 1.0754(6) 0.9313(5) 0.3064(4) 0.106(2) Uani 1 1 d . . . . .
H54A H 1.065657 0.971538 0.267121 0.158 Uiso 1 1 calc GR . . . .
H54B H 1.136854 0.982200 0.349802 0.158 Uiso 1 1 calc GR . . . .
H54C H 0.989575 0.894920 0.320542 0.158 Uiso 1 1 calc GR . . . .
C49 C 1.0597(6) 0.7936(6) -0.0024(3) 0.0839(18) Uani 1 1 d . . . . .
H49 H 1.070124 0.739532 -0.037046 0.101 Uiso 1 1 calc R . . . .
C44 C 0.5484(7) 0.8843(7) 0.0501(5) 0.100(2) Uani 1 1 d . . . . .
H44 H 0.488403 0.863305 0.004621 0.120 Uiso 1 1 calc R . . . .
C27 C -0.0386(7) 0.2859(6) 0.2746(4) 0.100(2) Uani 1 1 d . . . . .
H27 H -0.118090 0.247102 0.290789 0.120 Uiso 1 1 calc R . . . .
C43 C 0.5402(7) 0.9580(7) 0.1078(5) 0.101(3) Uani 1 1 d . . . . .
H43 H 0.476501 0.989117 0.100961 0.122 Uiso 1 1 calc R . . . .
C55 C 1.2076(6) 0.7771(7) 0.3524(4) 0.116(3) Uani 1 1 d . . . . .
H55A H 1.140223 0.752944 0.383532 0.174 Uiso 1 1 calc GR . . . .
H55B H 1.285701 0.837081 0.382016 0.174 Uiso 1 1 calc GR . . . .
H55C H 1.231404 0.716055 0.333781 0.174 Uiso 1 1 calc GR . . . .
C28 C 0.0027(7) 0.2364(6) 0.2169(6) 0.143(4) Uani 1 1 d . . . . .
H28 H -0.052128 0.164950 0.190880 0.172 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Lu1 N3 2.638(3) . ?
Lu1 N5 2.243(3) . ?
Lu1 N2 2.231(4) . ?
Lu1 N1 2.234(4) . ?
Lu1 N4 2.150(3) . ?
Lu1 C21 2.681(4) . ?
Lu1 C18 2.685(4) . ?
Lu1 C19 2.670(4) . ?
Lu1 C20 2.671(4) . ?
Si1 C53 1.887(5) . ?
Si1 C56 1.854(6) . ?
Si1 C54 1.853(6) . ?
Si1 C55 1.853(6) . ?
N3 C21 1.399(5) . ?
N3 C18 1.391(4) . ?
N3 C22 1.477(4) . ?
N5 N4 1.358(5) . ?
N5 C46 1.304(5) . ?
N2 C4 1.379(5) . ?
N2 C1 1.379(5) . ?
N1 C36 1.384(5) . ?
N1 C39 1.378(5) . ?
N4 C53 1.479(5) . ?
C21 C23 1.526(5) . ?
C21 C20 1.380(5) . ?
C18 C19 1.383(5) . ?
C18 C5 1.522(5) . ?
C19 C20 1.415(6) . ?
C5 C4 1.534(5) . ?
C5 C6 1.530(6) . ?
C5 C12 1.553(5) . ?
C23 C36 1.539(6) . ?
C23 C30 1.564(6) . ?
C23 C24 1.539(6) . ?
C4 C3 1.370(6) . ?
C36 C37 1.355(6) . ?
C30 C31 1.370(6) . ?
C30 C35 1.362(6) . ?
C6 C11 1.372(6) . ?
C6 C7 1.391(6) . ?
C46 C47 1.488(6) . ?
C46 C40 1.493(6) . ?
C47 C52 1.393(6) . ?
C47 C48 1.381(7) . ?
C12 C13 1.378(6) . ?
C12 C17 1.387(6) . ?
C3 C2 1.398(6) . ?
C40 C41 1.365(7) . ?
C40 C45 1.384(7) . ?
C11 C10 1.387(6) . ?
C13 C14 1.396(6) . ?
C17 C16 1.381(6) . ?
C16 C15 1.368(7) . ?
C1 C2 1.348(6) . ?
C52 C51 1.379(7) . ?
C7 C8 1.385(7) . ?
C24 C25 1.361(6) . ?
C24 C29 1.375(7) . ?
C31 C32 1.378(7) . ?
C15 C14 1.364(7) . ?
C9 C10 1.359(7) . ?
C9 C8 1.374(8) . ?
C39 C38 1.336(7) . ?
C37 C38 1.406(8) . ?
C48 C49 1.399(7) . ?
C35 C34 1.395(7) . ?
C26 C25 1.382(7) . ?
C26 C27 1.348(8) . ?
C41 C42 1.394(7) . ?
C45 C44 1.386(8) . ?
C51 C50 1.356(8) . ?
C32 C33 1.353(7) . ?
C33 C34 1.348(8) . ?
C42 C43 1.353(9) . ?
C29 C28 1.377(8) . ?
C50 C49 1.362(8) . ?
C44 C43 1.357(9) . ?
C27 C28 1.359(9) . ?

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 Lu1 C21 30.48(11) . . ?
N3 Lu1 C18 30.28(10) . . ?
N3 Lu1 C19 49.52(11) . . ?
N3 Lu1 C20 49.83(11) . . ?
N5 Lu1 N3 148.23(11) . . ?
N5 Lu1 C21 125.00(12) . . ?
N5 Lu1 C18 127.24(12) . . ?
N5 Lu1 C19 100.70(12) . . ?
N5 Lu1 C20 99.40(12) . . ?
N2 Lu1 N3 76.53(11) . . ?
N2 Lu1 N5 120.13(13) . . ?
N2 Lu1 N1 112.25(13) . . ?
N2 Lu1 C21 107.00(13) . . ?
N2 Lu1 C18 66.14(12) . . ?
N2 Lu1 C19 90.56(13) . . ?
N2 Lu1 C20 116.43(13) . . ?
N1 Lu1 N3 77.54(11) . . ?
N1 Lu1 N5 114.50(13) . . ?
N1 Lu1 C21 65.90(12) . . ?
N1 Lu1 C18 107.79(12) . . ?
N1 Lu1 C19 115.69(13) . . ?
N1 Lu1 C20 89.38(12) . . ?
N4 Lu1 N3 175.08(11) . . ?
N4 Lu1 N5 35.94(12) . . ?
N4 Lu1 N2 98.84(13) . . ?
N4 Lu1 N1 103.03(13) . . ?
N4 Lu1 C21 154.11(14) . . ?
N4 Lu1 C18 148.96(13) . . ?
N4 Lu1 C19 132.98(13) . . ?
N4 Lu1 C20 134.85(13) . . ?
C21 Lu1 C18 50.29(12) . . ?
C19 Lu1 C21 49.86(12) . . ?
C19 Lu1 C18 29.93(11) . . ?
C19 Lu1 C20 30.72(12) . . ?
C20 Lu1 C21 29.88(11) . . ?
C20 Lu1 C18 50.29(12) . . ?
C56 Si1 C53 109.0(3) . . ?
C54 Si1 C53 111.7(2) . . ?
C54 Si1 C56 110.6(3) . . ?
C55 Si1 C53 107.3(3) . . ?
C55 Si1 C56 108.2(3) . . ?
C55 Si1 C54 109.9(3) . . ?
C21 N3 Lu1 76.5(2) . . ?
C21 N3 C22 124.7(3) . . ?
C18 N3 Lu1 76.7(2) . . ?
C18 N3 C21 109.6(3) . . ?
C18 N3 C22 125.6(3) . . ?
C22 N3 Lu1 113.1(2) . . ?
N4 N5 Lu1 68.3(2) . . ?
C46 N5 Lu1 158.0(3) . . ?
C46 N5 N4 133.7(4) . . ?
C4 N2 Lu1 129.3(3) . . ?
C1 N2 Lu1 123.4(3) . . ?
C1 N2 C4 105.7(4) . . ?
C36 N1 Lu1 130.5(3) . . ?
C39 N1 Lu1 123.5(3) . . ?
C39 N1 C36 105.5(4) . . ?
N5 N4 Lu1 75.8(2) . . ?
N5 N4 C53 123.0(3) . . ?
C53 N4 Lu1 158.6(3) . . ?
N3 C21 Lu1 73.1(2) . . ?
N3 C21 C23 124.1(3) . . ?
C23 C21 Lu1 113.9(2) . . ?
C20 C21 Lu1 74.7(2) . . ?
C20 C21 N3 107.2(3) . . ?
C20 C21 C23 128.4(4) . . ?
N3 C18 Lu1 73.0(2) . . ?
N3 C18 C5 125.2(3) . . ?
C19 C18 Lu1 74.5(2) . . ?
C19 C18 N3 106.6(3) . . ?
C19 C18 C5 127.8(3) . . ?
C5 C18 Lu1 112.3(2) . . ?
C18 C19 Lu1 75.6(2) . . ?
C18 C19 C20 108.9(3) . . ?
C20 C19 Lu1 74.7(2) . . ?
C18 C5 C4 106.6(3) . . ?
C18 C5 C6 113.9(3) . . ?
C18 C5 C12 105.3(3) . . ?
C4 C5 C12 111.7(3) . . ?
C6 C5 C4 112.0(3) . . ?
C6 C5 C12 107.3(3) . . ?
C21 C23 C36 107.3(3) . . ?
C21 C23 C30 105.3(3) . . ?
C21 C23 C24 111.5(3) . . ?
C36 C23 C30 110.5(3) . . ?
C24 C23 C36 114.5(3) . . ?
C24 C23 C30 107.4(3) . . ?
C21 C20 Lu1 75.5(2) . . ?
C21 C20 C19 107.6(4) . . ?
C19 C20 Lu1 74.6(2) . . ?
N2 C4 C5 117.8(3) . . ?
C3 C4 N2 109.6(4) . . ?
C3 C4 C5 132.5(4) . . ?
N1 C36 C23 117.6(3) . . ?
C37 C36 N1 109.1(4) . . ?
C37 C36 C23 132.9(4) . . ?
C31 C30 C23 120.4(4) . . ?
C35 C30 C23 121.9(4) . . ?
C35 C30 C31 117.6(4) . . ?
C11 C6 C5 123.8(4) . . ?
C11 C6 C7 117.3(4) . . ?
C7 C6 C5 118.8(4) . . ?
N5 C46 C47 129.7(4) . . ?
N5 C46 C40 113.1(4) . . ?
C47 C46 C40 117.1(4) . . ?
C52 C47 C46 119.6(4) . . ?
C48 C47 C46 122.7(4) . . ?
C48 C47 C52 117.6(5) . . ?
C13 C12 C5 122.5(4) . . ?
C13 C12 C17 118.2(4) . . ?
C17 C12 C5 119.1(4) . . ?
C4 C3 C2 106.9(4) . . ?
C41 C40 C46 121.6(5) . . ?
C41 C40 C45 118.0(5) . . ?
C45 C40 C46 120.4(5) . . ?
C6 C11 C10 121.4(5) . . ?
C12 C13 C14 120.3(4) . . ?
C16 C17 C12 121.1(4) . . ?
C15 C16 C17 120.0(5) . . ?
C2 C1 N2 110.5(4) . . ?
C51 C52 C47 120.7(5) . . ?
C8 C7 C6 121.3(5) . . ?
C25 C24 C23 122.7(4) . . ?
C25 C24 C29 115.9(5) . . ?
C29 C24 C23 120.7(4) . . ?
N4 C53 Si1 116.4(3) . . ?
C30 C31 C32 121.8(5) . . ?
C14 C15 C16 119.9(4) . . ?
C10 C9 C8 119.4(5) . . ?
C15 C14 C13 120.4(4) . . ?
C1 C2 C3 107.3(4) . . ?
C38 C39 N1 111.1(5) . . ?
C36 C37 C38 107.8(5) . . ?
C9 C10 C11 120.5(5) . . ?
C9 C8 C7 120.0(5) . . ?
C47 C48 C49 120.6(5) . . ?
C30 C35 C34 120.4(5) . . ?
C27 C26 C25 120.0(5) . . ?
C40 C41 C42 121.6(6) . . ?
C40 C45 C44 120.3(6) . . ?
C24 C25 C26 122.7(5) . . ?
C50 C51 C52 121.3(5) . . ?
C33 C32 C31 119.8(5) . . ?
C39 C38 C37 106.4(5) . . ?
C34 C33 C32 119.5(5) . . ?
C43 C42 C41 119.3(7) . . ?
C24 C29 C28 121.8(6) . . ?
C51 C50 C49 119.3(5) . . ?
C33 C34 C35 120.8(5) . . ?
C50 C49 C48 120.5(6) . . ?
C43 C44 C45 120.3(7) . . ?
C26 C27 C28 118.7(6) . . ?
C42 C43 C44 120.5(7) . . ?
C27 C28 C29 120.6(7) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.254 0.769 0.897 15.2 0.0 ?
2 0.746 0.231 0.103 15.2 0.0 ?

_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_8d
_database_code_depnum_ccdc_archive 'CCDC 2193005'
loop_
_audit_author_name
_audit_author_address
'Dianjun Guo'
;Anhui Normal University
China
;
_audit_update_record             
;
2022-08-13 deposited with the CCDC.	2023-07-19 downloaded from the CCDC.
;
_audit_creation_date             2022-05-25
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H23 N3 O'
_chemical_formula_sum            'C27 H23 N3 O'
_chemical_formula_weight         405.48
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   22.752(6)
_cell_length_b                   9.525(2)
_cell_length_c                   10.485(3)
_cell_angle_alpha                90
_cell_angle_beta                 101.731(4)
_cell_angle_gamma                90
_cell_volume                     2224.9(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2889
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      24.217
_cell_measurement_theta_min      2.743
_shelx_estimated_absorpt_T_max   0.985
_shelx_estimated_absorpt_T_min   0.984
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6302
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1077 before and 0.0472 after correction. The Ratio of minimum to maximum transmission is 0.8452. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light black'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.211
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             856
_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  0.0332
_diffrn_reflns_av_unetI/netI     0.0536
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            11429
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.537
_diffrn_reflns_theta_min         1.828
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2899
_reflns_number_total             4893
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.250
_refine_diff_density_min         -0.163
_refine_diff_density_rms         0.034
_refine_ls_extinction_coef       0.019(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   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     313
_refine_ls_number_reflns         4893
_refine_ls_number_restraints     271
_refine_ls_R_factor_all          0.1011
_refine_ls_R_factor_gt           0.0582
_refine_ls_restrained_S_all      1.081
_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)+(0.0764P)²+0.2519P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1527
_refine_ls_wR_factor_ref         0.1754
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 N1-C6A \\sim N1-C21
 with sigma of 0.02
2. Uiso/Uaniso restraints and constraints
C21 \\sim C26 \\sim C22 \\sim C23 \\sim C24 \\sim C25 \\sim C5A \\sim C4A \\sim
C3A \\sim C2A \\sim C1A \\sim C6A: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
3. Rigid body (RIGU) restrains
 C22, C26, C25, C21, C23, C24, N1
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C1A, C3A, C4A, C6A, C2A, C5A, N1
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
4. Others
 Sof(C6A)=Sof(C5A)=Sof(H5A)=Sof(C4A)=Sof(H4A)=Sof(C3A)=Sof(H3A)=Sof(C2A)=
 Sof(H2A)=Sof(C1A)=Sof(H1A)=1-FVAR(1)
 Sof(C21)=Sof(C22)=Sof(H22)=Sof(C23)=Sof(H23)=Sof(C26)=Sof(H26)=Sof(C25)=
 Sof(H25)=Sof(C24)=Sof(H24)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 N2(H2), C15(H15), C3(H3), C7(H7), C17(H17), C4(H4), C18(H18), C20(H20),
 C9(H9), C13(H13), C5(H5), C22(H22), C23(H23), C26(H26), C25(H25), C24(H24),
 C6(H6), C12(H12), C10(H10), C11(H11), C5A(H5A), C4A(H4A), C3A(H3A), C2A(H2A),
 C1A(H1A)
5.b Fitted hexagon refined as free rotating group:
 C21(C22,C23,C26,C25,C24), C6A(C5A,C4A,C3A,C2A,C1A)
5.c Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N3 N 0.17808(6) 0.53093(16) 0.54360(14) 0.0481(4) Uani 1 1 d . . . . .
O1 O 0.11003(7) 0.38638(18) 0.09029(13) 0.0748(5) Uani 1 1 d . . . . .
N2 N 0.22952(7) 0.50370(17) 0.49888(15) 0.0537(4) Uani 1 1 d . . . . .
H2 H 0.264146 0.522356 0.546202 0.064 Uiso 1 1 calc R U . . .
N1 N 0.34824(7) 0.42980(19) 0.54176(18) 0.0632(5) Uani 1 1 d D . . . .
C1 C 0.18387(8) 0.57916(18) 0.66047(17) 0.0443(4) Uani 1 1 d . . . . .
C2 C 0.12830(8) 0.60004(18) 0.71099(17) 0.0456(4) Uani 1 1 d . . . . .
C14 C 0.22471(9) 0.44593(18) 0.37681(18) 0.0486(5) Uani 1 1 d . . . . .
C8 C 0.24252(8) 0.61476(19) 0.74667(17) 0.0480(5) Uani 1 1 d . . . . .
C15 C 0.17048(9) 0.4432(2) 0.28883(18) 0.0533(5) Uani 1 1 d . . . . .
H15 H 0.136579 0.481553 0.312101 0.064 Uiso 1 1 calc R U . . .
C3 C 0.07460(8) 0.5369(2) 0.65175(18) 0.0555(5) Uani 1 1 d . . . . .
H3 H 0.073348 0.480129 0.579113 0.067 Uiso 1 1 calc R U . . .
C7 C 0.12856(9) 0.6825(2) 0.8201(2) 0.0598(5) Uani 1 1 d . . . . .
H7 H 0.164070 0.725022 0.861866 0.072 Uiso 1 1 calc R U . . .
C16 C 0.16591(9) 0.3841(2) 0.16667(19) 0.0562(5) Uani 1 1 d . . . . .
C19 C 0.27667(9) 0.3865(2) 0.34096(19) 0.0548(5) Uani 1 1 d . . . . .
C17 C 0.21627(11) 0.3269(2) 0.1290(2) 0.0633(6) Uani 1 1 d . . . . .
H17 H 0.213515 0.287791 0.046739 0.076 Uiso 1 1 calc R U . . .
C4 C 0.02317(9) 0.5578(3) 0.6996(2) 0.0679(6) Uani 1 1 d . . . . .
H4 H -0.012464 0.515239 0.658616 0.081 Uiso 1 1 calc R U . . .
C18 C 0.26970(10) 0.3299(2) 0.2165(2) 0.0652(6) Uani 1 1 d . . . . .
H18 H 0.303276 0.291916 0.191396 0.078 Uiso 1 1 calc R U . . .
C20 C 0.33496(9) 0.3801(2) 0.4265(2) 0.0649(6) Uani 1 1 d . . . . .
H20 H 0.365504 0.335830 0.394782 0.078 Uiso 1 1 calc R U . . .
C9 C 0.26595(9) 0.5330(2) 0.85396(19) 0.0650(6) Uani 1 1 d . . . . .
H9 H 0.245715 0.452553 0.871044 0.078 Uiso 1 1 calc R U . . .
C13 C 0.27359(9) 0.7340(2) 0.7231(2) 0.0682(6) Uani 1 1 d . . . . .
H13 H 0.258673 0.789831 0.651073 0.082 Uiso 1 1 calc R U . . .
C5 C 0.02389(10) 0.6404(3) 0.8069(2) 0.0746(7) Uani 1 1 d . . . . .
H5 H -0.011068 0.654369 0.838245 0.089 Uiso 1 1 calc R U . . .
C21 C 0.40888(11) 0.4277(4) 0.6029(3) 0.0624(13) Uani 0.525(2) 1 d DG U P A 1
C22 C 0.41727(13) 0.4042(4) 0.7362(3) 0.0673(11) Uani 0.525(2) 1 d G U P A 1
H22 H 0.384254 0.395621 0.775322 0.081 Uiso 0.525(2) 1 calc R U P A 1
C23 C 0.47501(15) 0.3936(4) 0.8110(2) 0.0815(13) Uani 0.525(2) 1 d G U P A 1
H23 H 0.480618 0.377955 0.900193 0.098 Uiso 0.525(2) 1 calc R U P A 1
C26 C 0.52435(11) 0.4065(4) 0.7525(3) 0.0985(16) Uani 0.525(2) 1 d G U P A 1
H26 H 0.562982 0.399425 0.802538 0.118 Uiso 0.525(2) 1 calc R U P A 1
C25 C 0.51597(12) 0.4300(4) 0.6192(3) 0.0914(14) Uani 0.525(2) 1 d G U P A 1
H25 H 0.548983 0.438561 0.580012 0.110 Uiso 0.525(2) 1 calc R U P A 1
C24 C 0.45823(14) 0.4405(4) 0.5443(2) 0.0748(12) Uani 0.525(2) 1 d G U P A 1
H24 H 0.452619 0.456228 0.455140 0.090 Uiso 0.525(2) 1 calc R U P A 1
C6 C 0.07673(10) 0.7024(3) 0.8677(2) 0.0758(7) Uani 1 1 d . . . . .
H6 H 0.077657 0.757952 0.941060 0.091 Uiso 1 1 calc R U . . .
C27 C 0.10091(12) 0.3260(3) -0.0367(2) 0.0792(7) Uani 1 1 d . . . . .
H27A H 0.124358 0.376045 -0.088258 0.119 Uiso 1 1 calc R U . . .
H27B H 0.059180 0.331970 -0.077330 0.119 Uiso 1 1 calc R U . . .
H27C H 0.113044 0.229288 -0.029982 0.119 Uiso 1 1 calc R U . . .
C12 C 0.32653(11) 0.7701(3) 0.8062(3) 0.0872(8) Uani 1 1 d . . . . .
H12 H 0.347057 0.850284 0.789638 0.105 Uiso 1 1 calc R U . . .
C10 C 0.31917(11) 0.5701(3) 0.9359(2) 0.0860(8) Uani 1 1 d . . . . .
H10 H 0.334798 0.513933 1.007304 0.103 Uiso 1 1 calc R U . . .
C11 C 0.34916(11) 0.6893(3) 0.9124(3) 0.0888(8) Uani 1 1 d . . . . .
H11 H 0.384654 0.714959 0.968529 0.107 Uiso 1 1 calc R U . . .
C6A C 0.40662(13) 0.4086(4) 0.6295(4) 0.0628(14) Uani 0.475(2) 1 d DG U P A 2
C5A C 0.44104(16) 0.2877(3) 0.6321(4) 0.0875(14) Uani 0.475(2) 1 d G U P A 2
H5A H 0.426270 0.211537 0.579842 0.105 Uiso 0.475(2) 1 calc R U P A 2
C4A C 0.49754(16) 0.2806(4) 0.7129(4) 0.1005(16) Uani 0.475(2) 1 d G U P A 2
H4A H 0.520570 0.199688 0.714720 0.121 Uiso 0.475(2) 1 calc R U P A 2
C3A C 0.51961(14) 0.3944(5) 0.7911(4) 0.1064(18) Uani 0.475(2) 1 d G U P A 2
H3A H 0.557415 0.389673 0.845180 0.128 Uiso 0.475(2) 1 calc R U P A 2
C2A C 0.48519(17) 0.5154(4) 0.7885(4) 0.0998(16) Uani 0.475(2) 1 d G U P A 2
H2A H 0.499960 0.591509 0.840764 0.120 Uiso 0.475(2) 1 calc R U P A 2
C1A C 0.42869(16) 0.5225(4) 0.7077(4) 0.0842(14) Uani 0.475(2) 1 d G U P A 2
H1A H 0.405659 0.603361 0.705886 0.101 Uiso 0.475(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
N3 N2 1.371(2) . ?
N3 C1 1.290(2) . ?
O1 C16 1.358(2) . ?
O1 C27 1.426(2) . ?
N2 H2 0.8600 . ?
N2 C14 1.377(2) . ?
N1 C20 1.276(3) . ?
N1 C21 1.398(3) . ?
N1 C6A 1.468(3) . ?
C1 C2 1.480(3) . ?
C1 C8 1.491(2) . ?
C2 C3 1.390(2) . ?
C2 C7 1.387(3) . ?
C14 C15 1.382(3) . ?
C14 C19 1.428(3) . ?
C8 C9 1.383(3) . ?
C8 C13 1.386(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.383(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.378(3) . ?
C7 H7 0.9300 . ?
C7 C6 1.384(3) . ?
C16 C17 1.396(3) . ?
C19 C18 1.392(3) . ?
C19 C20 1.443(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.366(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.370(3) . ?
C18 H18 0.9300 . ?
C20 H20 0.9300 . ?
C9 H9 0.9300 . ?
C9 C10 1.381(3) . ?
C13 H13 0.9300 . ?
C13 C12 1.379(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.375(3) . ?
C21 C22 1.3900 . ?
C21 C24 1.3900 . ?
C22 H22 0.9300 . ?
C22 C23 1.3900 . ?
C23 H23 0.9300 . ?
C23 C26 1.3900 . ?
C26 H26 0.9300 . ?
C26 C25 1.3900 . ?
C25 H25 0.9300 . ?
C25 C24 1.3900 . ?
C24 H24 0.9300 . ?
C6 H6 0.9300 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C12 H12 0.9300 . ?
C12 C11 1.365(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.373(4) . ?
C11 H11 0.9300 . ?
C6A C5A 1.3900 . ?
C6A C1A 1.3900 . ?
C5A H5A 0.9300 . ?
C5A C4A 1.3900 . ?
C4A H4A 0.9300 . ?
C4A C3A 1.3900 . ?
C3A H3A 0.9300 . ?
C3A C2A 1.3900 . ?
C2A H2A 0.9300 . ?
C2A C1A 1.3900 . ?
C1A H1A 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 N3 N2 117.58(15) . . ?
C16 O1 C27 119.01(17) . . ?
N3 N2 H2 120.6 . . ?
N3 N2 C14 118.78(15) . . ?
C14 N2 H2 120.6 . . ?
C20 N1 C21 116.8(2) . . ?
C20 N1 C6A 123.5(2) . . ?
N3 C1 C2 117.27(15) . . ?
N3 C1 C8 124.24(16) . . ?
C2 C1 C8 118.48(15) . . ?
C3 C2 C1 121.28(16) . . ?
C7 C2 C1 120.71(16) . . ?
C7 C2 C3 118.00(17) . . ?
N2 C14 C15 121.29(16) . . ?
N2 C14 C19 119.30(17) . . ?
C15 C14 C19 119.41(17) . . ?
C9 C8 C1 120.98(18) . . ?
C9 C8 C13 118.68(19) . . ?
C13 C8 C1 120.30(17) . . ?
C14 C15 H15 119.5 . . ?
C14 C15 C16 120.96(18) . . ?
C16 C15 H15 119.5 . . ?
C2 C3 H3 119.7 . . ?
C4 C3 C2 120.61(18) . . ?
C4 C3 H3 119.7 . . ?
C2 C7 H7 119.5 . . ?
C6 C7 C2 120.96(19) . . ?
C6 C7 H7 119.5 . . ?
O1 C16 C15 115.12(18) . . ?
O1 C16 C17 124.29(18) . . ?
C15 C16 C17 120.59(19) . . ?
C14 C19 C20 123.96(18) . . ?
C18 C19 C14 117.26(18) . . ?
C18 C19 C20 118.77(18) . . ?
C16 C17 H17 120.9 . . ?
C18 C17 C16 118.14(19) . . ?
C18 C17 H17 120.9 . . ?
C3 C4 H4 119.6 . . ?
C5 C4 C3 120.8(2) . . ?
C5 C4 H4 119.6 . . ?
C19 C18 H18 118.2 . . ?
C17 C18 C19 123.63(19) . . ?
C17 C18 H18 118.2 . . ?
N1 C20 C19 125.69(19) . . ?
N1 C20 H20 117.2 . . ?
C19 C20 H20 117.2 . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.4(2) . . ?
C10 C9 H9 119.8 . . ?
C8 C13 H13 119.9 . . ?
C12 C13 C8 120.2(2) . . ?
C12 C13 H13 119.9 . . ?
C4 C5 H5 120.3 . . ?
C4 C5 C6 119.4(2) . . ?
C6 C5 H5 120.3 . . ?
C22 C21 N1 112.6(2) . . ?
C22 C21 C24 120.0 . . ?
C24 C21 N1 127.4(2) . . ?
C21 C22 H22 120.0 . . ?
C21 C22 C23 120.0 . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23 120.0 . . ?
C26 C23 C22 120.0 . . ?
C26 C23 H23 120.0 . . ?
C23 C26 H26 120.0 . . ?
C23 C26 C25 120.0 . . ?
C25 C26 H26 120.0 . . ?
C26 C25 H25 120.0 . . ?
C24 C25 C26 120.0 . . ?
C24 C25 H25 120.0 . . ?
C21 C24 H24 120.0 . . ?
C25 C24 C21 120.0 . . ?
C25 C24 H24 120.0 . . ?
C7 C6 H6 119.9 . . ?
C5 C6 C7 120.2(2) . . ?
C5 C6 H6 119.9 . . ?
O1 C27 H27A 109.5 . . ?
O1 C27 H27B 109.5 . . ?
O1 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C13 C12 H12 119.6 . . ?
C11 C12 C13 120.7(2) . . ?
C11 C12 H12 119.6 . . ?
C9 C10 H10 119.8 . . ?
C11 C10 C9 120.3(2) . . ?
C11 C10 H10 119.8 . . ?
C12 C11 C10 119.6(2) . . ?
C12 C11 H11 120.2 . . ?
C10 C11 H11 120.2 . . ?
C5A C6A N1 124.1(2) . . ?
C5A C6A C1A 120.0 . . ?
C1A C6A N1 115.8(2) . . ?
C6A C5A H5A 120.0 . . ?
C4A C5A C6A 120.0 . . ?
C4A C5A H5A 120.0 . . ?
C5A C4A H4A 120.0 . . ?
C3A C4A C5A 120.0 . . ?
C3A C4A H4A 120.0 . . ?
C4A C3A H3A 120.0 . . ?
C2A C3A C4A 120.0 . . ?
C2A C3A H3A 120.0 . . ?
C3A C2A H2A 120.0 . . ?
C3A C2A C1A 120.0 . . ?
C1A C2A H2A 120.0 . . ?
C6A C1A H1A 120.0 . . ?
C2A C1A C6A 120.0 . . ?
C2A C1A H1A 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N3 N2 C14 C15 14.1(3) . . . . ?
N3 N2 C14 C19 -165.24(16) . . . . ?
N3 C1 C2 C3 16.8(3) . . . . ?
N3 C1 C2 C7 -163.78(18) . . . . ?
N3 C1 C8 C9 -109.0(2) . . . . ?
N3 C1 C8 C13 73.4(2) . . . . ?
O1 C16 C17 C18 -179.09(19) . . . . ?
N2 N3 C1 C2 -176.33(15) . . . . ?
N2 N3 C1 C8 3.7(3) . . . . ?
N2 C14 C15 C16 -179.56(18) . . . . ?
N2 C14 C19 C18 -179.76(18) . . . . ?
N2 C14 C19 C20 1.3(3) . . . . ?
N1 C21 C22 C23 177.6(3) . . . . ?
N1 C21 C24 C25 -177.2(3) . . . . ?
N1 C6A C5A C4A 176.0(4) . . . . ?
N1 C6A C1A C2A -176.3(3) . . . . ?
C1 N3 N2 C14 176.96(16) . . . . ?
C1 C2 C3 C4 -179.76(18) . . . . ?
C1 C2 C7 C6 179.97(19) . . . . ?
C1 C8 C9 C10 -177.51(19) . . . . ?
C1 C8 C13 C12 177.2(2) . . . . ?
C2 C1 C8 C9 71.0(2) . . . . ?
C2 C1 C8 C13 -106.6(2) . . . . ?
C2 C3 C4 C5 -0.3(3) . . . . ?
C2 C7 C6 C5 -0.1(4) . . . . ?
C14 C15 C16 O1 179.15(17) . . . . ?
C14 C15 C16 C17 -0.6(3) . . . . ?
C14 C19 C18 C17 -0.8(3) . . . . ?
C14 C19 C20 N1 -2.5(3) . . . . ?
C8 C1 C2 C3 -163.18(17) . . . . ?
C8 C1 C2 C7 16.2(3) . . . . ?
C8 C9 C10 C11 0.6(4) . . . . ?
C8 C13 C12 C11 0.0(4) . . . . ?
C15 C14 C19 C18 0.8(3) . . . . ?
C15 C14 C19 C20 -178.08(19) . . . . ?
C15 C16 C17 C18 0.6(3) . . . . ?
C3 C2 C7 C6 -0.6(3) . . . . ?
C3 C4 C5 C6 -0.4(4) . . . . ?
C7 C2 C3 C4 0.8(3) . . . . ?
C16 C17 C18 C19 0.1(3) . . . . ?
C19 C14 C15 C16 -0.2(3) . . . . ?
C4 C5 C6 C7 0.6(4) . . . . ?
C18 C19 C20 N1 178.6(2) . . . . ?
C20 N1 C21 C22 -145.3(2) . . . . ?
C20 N1 C21 C24 32.0(3) . . . . ?
C20 N1 C6A C5A -33.6(4) . . . . ?
C20 N1 C6A C1A 142.5(2) . . . . ?
C20 C19 C18 C17 178.15(19) . . . . ?
C9 C8 C13 C12 -0.5(3) . . . . ?
C9 C10 C11 C12 -1.1(4) . . . . ?
C13 C8 C9 C10 0.1(3) . . . . ?
C13 C12 C11 C10 0.7(4) . . . . ?
C21 N1 C20 C19 -172.6(2) . . . . ?
C21 C22 C23 C26 0.0 . . . . ?
C22 C21 C24 C25 0.0 . . . . ?
C22 C23 C26 C25 0.0 . . . . ?
C23 C26 C25 C24 0.0 . . . . ?
C26 C25 C24 C21 0.0 . . . . ?
C24 C21 C22 C23 0.0 . . . . ?
C27 O1 C16 C15 -179.14(19) . . . . ?
C27 O1 C16 C17 0.6(3) . . . . ?
C6A N1 C20 C19 173.8(3) . . . . ?
C6A C5A C4A C3A 0.0 . . . . ?
C5A C6A C1A C2A 0.0 . . . . ?
C5A C4A C3A C2A 0.0 . . . . ?
C4A C3A C2A C1A 0.0 . . . . ?
C3A C2A C1A C6A 0.0 . . . . ?
C1A C6A C5A C4A 0.0 . . . . ?

_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_8c
_database_code_depnum_ccdc_archive 'CCDC 2193004'
loop_
_audit_author_name
_audit_author_address
'Dianjun Guo'
;Anhui Normal University
China
;
_audit_update_record             
;
2022-08-13 deposited with the CCDC.	2023-07-19 downloaded from the CCDC.
;
_audit_creation_date             2022-05-25
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H23 N3 O'
_chemical_formula_sum            'C27 H23 N3 O'
_chemical_formula_weight         405.48
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   14.63(2)
_cell_length_b                   5.784(8)
_cell_length_c                   25.69(4)
_cell_angle_alpha                90
_cell_angle_beta                 104.741(17)
_cell_angle_gamma                90
_cell_volume                     2102(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1805
_cell_measurement_temperature    300.00
_cell_measurement_theta_max      24.642
_cell_measurement_theta_min      2.442
_shelx_estimated_absorpt_T_max   0.990
_shelx_estimated_absorpt_T_min   0.985
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.5369
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1345 before and 0.0796 after correction.
The Ratio of minimum to maximum transmission is 0.7198.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1020
_diffrn_reflns_av_unetI/netI     0.1416
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            8446
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         1.464
_diffrn_ambient_temperature      300.00
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker 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
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1487
_reflns_number_total             3673
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.389
_refine_diff_density_min         -0.423
_refine_diff_density_rms         0.108
_refine_ls_extinction_coef       0.064(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         3673
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2289
_refine_ls_R_factor_gt           0.1432
_refine_ls_restrained_S_all      1.135
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3662
_refine_ls_wR_factor_ref         0.4213
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.83558
 0.16442
2.a Aromatic/amide H refined with riding coordinates:
 N2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C11(H11),
 C12(H12), C13(H13), C15(H15), C16(H16), C17(H17), C18(H18), C20(H20), C22(H22),
  C23(H23), C25(H25), C26(H26)
2.b Fitted hexagon refined as free rotating group:
 C2(C3,C4,C5,C6,C7), C8(C9,C10,C11,C12,C13), C14(C15,C16,C17,C18,C19), C21(C22,
 C23,C24,C25,C26)
2.c Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C)
;
_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
O1 O 0.5526(5) 0.8988(12) 0.4396(3) 0.098(2) Uani 1 1 d . . . . .
N1 N -0.0344(5) 0.4138(12) 0.3150(3) 0.076(2) Uani 1 1 d . . . . .
N2 N 0.0241(5) 0.5664(12) 0.3017(3) 0.077(2) Uani 1 1 d . . . . .
H2 H 0.081975 0.573209 0.320144 0.093 Uiso 1 1 calc R U . . .
N3 N 0.1892(5) 0.7942(12) 0.3145(3) 0.0706(19) Uani 1 1 d . . . . .
C1 C -0.0070(6) 0.3119(14) 0.3604(4) 0.068(2) Uani 1 1 d . . . . .
C2 C -0.0700(4) 0.1335(9) 0.3724(2) 0.069(2) Uani 1 1 d G . . . .
C3 C -0.1318(4) 0.0161(11) 0.33078(18) 0.080(3) Uani 1 1 d G . . . .
H3 H -0.134334 0.052975 0.295207 0.096 Uiso 1 1 calc R U . . .
C4 C -0.1898(4) -0.1564(11) 0.3423(2) 0.094(3) Uani 1 1 d G . . . .
H4 H -0.231198 -0.235013 0.314417 0.112 Uiso 1 1 calc R U . . .
C5 C -0.1861(4) -0.2116(10) 0.3955(3) 0.088(3) Uani 1 1 d G . . . .
H5 H -0.224889 -0.327006 0.403163 0.105 Uiso 1 1 calc R U . . .
C6 C -0.1242(5) -0.0941(11) 0.43712(19) 0.086(3) Uani 1 1 d G . . . .
H6 H -0.121715 -0.131013 0.472698 0.104 Uiso 1 1 calc R U . . .
C7 C -0.0662(4) 0.0784(11) 0.4256(2) 0.081(3) Uani 1 1 d G . . . .
H7 H -0.024850 0.156977 0.453488 0.097 Uiso 1 1 calc R U . . .
C8 C 0.0823(3) 0.3540(10) 0.4000(2) 0.069(2) Uani 1 1 d G . . . .
C9 C 0.0944(4) 0.5515(9) 0.4318(2) 0.077(2) Uani 1 1 d G . . . .
H9 H 0.047080 0.662993 0.426186 0.092 Uiso 1 1 calc R U . . .
C10 C 0.1772(5) 0.5825(9) 0.4721(2) 0.091(3) Uani 1 1 d G . . . .
H10 H 0.185328 0.714605 0.493371 0.109 Uiso 1 1 calc R U . . .
C11 C 0.2480(3) 0.4159(12) 0.4805(2) 0.086(3) Uani 1 1 d G . . . .
H11 H 0.303383 0.436567 0.507399 0.103 Uiso 1 1 calc R U . . .
C12 C 0.2359(4) 0.2184(10) 0.4486(2) 0.082(3) Uani 1 1 d G . . . .
H12 H 0.283191 0.106914 0.454243 0.099 Uiso 1 1 calc R U . . .
C13 C 0.1530(4) 0.1874(8) 0.4084(2) 0.080(3) Uani 1 1 d G . . . .
H13 H 0.144943 0.055298 0.387057 0.096 Uiso 1 1 calc R U . . .
C14 C -0.0071(4) 0.7118(9) 0.25908(19) 0.075(2) Uani 1 1 d G . . . .
C15 C -0.0998(4) 0.6891(9) 0.2284(2) 0.081(3) Uani 1 1 d G . . . .
H15 H -0.137285 0.569108 0.235368 0.097 Uiso 1 1 calc R U . . .
C16 C -0.1363(3) 0.8457(11) 0.1873(2) 0.085(3) Uani 1 1 d G . . . .
H16 H -0.198305 0.830440 0.166826 0.103 Uiso 1 1 calc R U . . .
C17 C -0.0802(4) 1.0250(10) 0.1770(2) 0.090(3) Uani 1 1 d G . . . .
H17 H -0.104678 1.129731 0.149475 0.108 Uiso 1 1 calc R U . . .
C18 C 0.0124(4) 1.0477(9) 0.2076(2) 0.085(3) Uani 1 1 d G . . . .
H18 H 0.049969 1.167693 0.200666 0.102 Uiso 1 1 calc R U . . .
C19 C 0.0490(3) 0.8911(10) 0.2487(2) 0.072(2) Uani 1 1 d G . . . .
C20 C 0.1459(6) 0.9228(16) 0.2763(3) 0.073(2) Uani 1 1 d . . . . .
H20 H 0.178934 1.043811 0.265665 0.088 Uiso 1 1 calc R U . . .
C21 C 0.2832(3) 0.8329(10) 0.3413(2) 0.067(2) Uani 1 1 d G . . . .
C22 C 0.3227(4) 0.6647(8) 0.3790(2) 0.083(3) Uani 1 1 d G . . . .
H22 H 0.288024 0.533502 0.382599 0.099 Uiso 1 1 calc R U . . .
C23 C 0.4139(4) 0.6926(9) 0.4113(2) 0.079(3) Uani 1 1 d G . . . .
H23 H 0.440239 0.580089 0.436560 0.094 Uiso 1 1 calc R U . . .
C24 C 0.4656(3) 0.8887(10) 0.4060(2) 0.081(3) Uani 1 1 d G . . . .
C25 C 0.4262(4) 1.0569(8) 0.3683(2) 0.080(3) Uani 1 1 d G . . . .
H25 H 0.460834 1.188131 0.364735 0.096 Uiso 1 1 calc R U . . .
C26 C 0.3350(4) 1.0290(9) 0.3360(2) 0.080(3) Uani 1 1 d G . . . .
H26 H 0.308619 1.141548 0.310774 0.096 Uiso 1 1 calc R U . . .
C27 C 0.6073(9) 1.097(2) 0.4385(5) 0.134(5) Uani 1 1 d . . . . .
H27A H 0.614837 1.119465 0.402818 0.202 Uiso 1 1 calc R U . . .
H27B H 0.668263 1.078168 0.463205 0.202 Uiso 1 1 calc R U . . .
H27C H 0.576273 1.229180 0.448829 0.202 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C24 1.344(8) . ?
O1 C27 1.402(12) . ?
N1 N2 1.332(9) . ?
N1 C1 1.278(10) . ?
N2 H2 0.8600 . ?
N2 C14 1.364(8) . ?
N3 C20 1.266(10) . ?
N3 C21 1.391(8) . ?
C1 C2 1.468(9) . ?
C1 C8 1.456(10) . ?
C2 C3 1.3900 . ?
C2 C7 1.3900 . ?
C3 H3 0.9300 . ?
C3 C4 1.3900 . ?
C4 H4 0.9300 . ?
C4 C5 1.3900 . ?
C5 H5 0.9300 . ?
C5 C6 1.3900 . ?
C6 H6 0.9300 . ?
C6 C7 1.3900 . ?
C7 H7 0.9300 . ?
C8 C9 1.3900 . ?
C8 C13 1.3900 . ?
C9 H9 0.9300 . ?
C9 C10 1.3900 . ?
C10 H10 0.9300 . ?
C10 C11 1.3900 . ?
C11 H11 0.9300 . ?
C11 C12 1.3900 . ?
C12 H12 0.9300 . ?
C12 C13 1.3900 . ?
C13 H13 0.9300 . ?
C14 C15 1.3900 . ?
C14 C19 1.3900 . ?
C15 H15 0.9300 . ?
C15 C16 1.3900 . ?
C16 H16 0.9300 . ?
C16 C17 1.3900 . ?
C17 H17 0.9300 . ?
C17 C18 1.3900 . ?
C18 H18 0.9300 . ?
C18 C19 1.3900 . ?
C19 C20 1.426(10) . ?
C20 H20 0.9300 . ?
C21 C22 1.3900 . ?
C21 C26 1.3900 . ?
C22 H22 0.9300 . ?
C22 C23 1.3900 . ?
C23 H23 0.9300 . ?
C23 C24 1.3900 . ?
C24 C25 1.3900 . ?
C25 H25 0.9300 . ?
C25 C26 1.3900 . ?
C26 H26 0.9300 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 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
C24 O1 C27 118.4(7) . . ?
C1 N1 N2 117.8(7) . . ?
N1 N2 H2 119.7 . . ?
N1 N2 C14 120.6(7) . . ?
C14 N2 H2 119.7 . . ?
C20 N3 C21 121.7(7) . . ?
N1 C1 C2 116.6(7) . . ?
N1 C1 C8 125.2(7) . . ?
C8 C1 C2 118.1(7) . . ?
C3 C2 C1 120.1(5) . . ?
C3 C2 C7 120.0 . . ?
C7 C2 C1 119.8(5) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 120.0 . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 120.0 . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 120.0 . . ?
C4 C5 C6 120.0 . . ?
C6 C5 H5 120.0 . . ?
C5 C6 H6 120.0 . . ?
C5 C6 C7 120.0 . . ?
C7 C6 H6 120.0 . . ?
C2 C7 H7 120.0 . . ?
C6 C7 C2 120.0 . . ?
C6 C7 H7 120.0 . . ?
C9 C8 C1 120.3(5) . . ?
C9 C8 C13 120.0 . . ?
C13 C8 C1 119.5(5) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 120.0 . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 120.0 . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 120.0 . . ?
C10 C11 C12 120.0 . . ?
C12 C11 H11 120.0 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 120.0 . . ?
C13 C12 H12 120.0 . . ?
C8 C13 H13 120.0 . . ?
C12 C13 C8 120.0 . . ?
C12 C13 H13 120.0 . . ?
N2 C14 C15 118.4(5) . . ?
N2 C14 C19 121.4(5) . . ?
C15 C14 C19 120.0 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 120.0 . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 120.0 . . ?
C15 C16 C17 120.0 . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 120.0 . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 120.0 . . ?
C19 C18 C17 120.0 . . ?
C19 C18 H18 120.0 . . ?
C14 C19 C20 124.1(5) . . ?
C18 C19 C14 120.0 . . ?
C18 C19 C20 115.8(5) . . ?
N3 C20 C19 123.2(8) . . ?
N3 C20 H20 118.4 . . ?
C19 C20 H20 118.4 . . ?
C22 C21 N3 114.5(5) . . ?
C22 C21 C26 120.0 . . ?
C26 C21 N3 125.3(5) . . ?
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 . . ?
O1 C24 C23 115.0(5) . . ?
O1 C24 C25 125.0(5) . . ?
C25 C24 C23 120.0 . . ?
C24 C25 H25 120.0 . . ?
C24 C25 C26 120.0 . . ?
C26 C25 H25 120.0 . . ?
C21 C26 H26 120.0 . . ?
C25 C26 C21 120.0 . . ?
C25 C26 H26 120.0 . . ?
O1 C27 H27A 109.5 . . ?
O1 C27 H27B 109.5 . . ?
O1 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C24 C25 C26 -179.4(7) . . . . ?
N1 N2 C14 C15 -3.1(9) . . . . ?
N1 N2 C14 C19 171.7(6) . . . . ?
N1 C1 C2 C3 26.0(9) . . . . ?
N1 C1 C2 C7 -155.5(6) . . . . ?
N1 C1 C8 C9 76.1(9) . . . . ?
N1 C1 C8 C13 -108.5(8) . . . . ?
N2 N1 C1 C2 -176.0(6) . . . . ?
N2 N1 C1 C8 2.0(12) . . . . ?
N2 C14 C15 C16 174.9(6) . . . . ?
N2 C14 C19 C18 -174.8(6) . . . . ?
N2 C14 C19 C20 8.1(7) . . . . ?
N3 C21 C22 C23 -175.1(5) . . . . ?
N3 C21 C26 C25 174.5(6) . . . . ?
C1 N1 N2 C14 -167.5(7) . . . . ?
C1 C2 C3 C4 178.5(6) . . . . ?
C1 C2 C7 C6 -178.5(6) . . . . ?
C1 C8 C9 C10 175.4(6) . . . . ?
C1 C8 C13 C12 -175.4(6) . . . . ?
C2 C1 C8 C9 -105.9(6) . . . . ?
C2 C1 C8 C13 69.5(7) . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C3 C2 C7 C6 0.0 . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C4 C5 C6 C7 0.0 . . . . ?
C5 C6 C7 C2 0.0 . . . . ?
C7 C2 C3 C4 0.0 . . . . ?
C8 C1 C2 C3 -152.1(5) . . . . ?
C8 C1 C2 C7 26.4(8) . . . . ?
C8 C9 C10 C11 0.0 . . . . ?
C9 C8 C13 C12 0.0 . . . . ?
C9 C10 C11 C12 0.0 . . . . ?
C10 C11 C12 C13 0.0 . . . . ?
C11 C12 C13 C8 0.0 . . . . ?
C13 C8 C9 C10 0.0 . . . . ?
C14 C15 C16 C17 0.0 . . . . ?
C14 C19 C20 N3 -2.8(11) . . . . ?
C15 C14 C19 C18 0.0 . . . . ?
C15 C14 C19 C20 -177.1(6) . . . . ?
C15 C16 C17 C18 0.0 . . . . ?
C16 C17 C18 C19 0.0 . . . . ?
C17 C18 C19 C14 0.0 . . . . ?
C17 C18 C19 C20 177.3(6) . . . . ?
C18 C19 C20 N3 -180.0(7) . . . . ?
C19 C14 C15 C16 0.0 . . . . ?
C20 N3 C21 C22 -174.6(6) . . . . ?
C20 N3 C21 C26 10.7(10) . . . . ?
C21 N3 C20 C19 -178.6(6) . . . . ?
C21 C22 C23 C24 0.0 . . . . ?
C22 C21 C26 C25 0.0 . . . . ?
C22 C23 C24 O1 179.5(6) . . . . ?
C22 C23 C24 C25 0.0 . . . . ?
C23 C24 C25 C26 0.0 . . . . ?
C24 C25 C26 C21 0.0 . . . . ?
C26 C21 C22 C23 0.0 . . . . ?
C27 O1 C24 C23 -176.7(8) . . . . ?
C27 O1 C24 C25 2.7(11) . . . . ?

# end Validation Reply Form
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.83558
2 0.16442

# start Validation Reply Form
_vrf_PLAT084_8c                  
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.42 Report
RESPONSE: We made several attempts to obtain better quality data
 for this structure however, due to twinning, poor crystal quality etc.
 the R2 value is high. We are confident the structural characterization
 is valid.
;
####################################################################### 
# 
# 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_8a'
_database_code_depnum_ccdc_archive 'CCDC 2193003'
loop_
_audit_author_name
_audit_author_address
'Dianjun Guo'
;Anhui Normal University
China
;
_audit_update_record             
;
2022-08-13 deposited with the CCDC.	2023-07-19 downloaded from the CCDC.
;
_audit_creation_date             2022-08-12
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H20 N2 O'
_chemical_formula_sum            'C26 H20 N2 O'
_chemical_formula_weight         376.44
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.2744(10)
_cell_length_b                   10.6960(10)
_cell_length_c                   17.0182(16)
_cell_angle_alpha                90
_cell_angle_beta                 97.3680(10)
_cell_angle_gamma                90
_cell_volume                     2035.3(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3573
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      22.68
_cell_measurement_theta_min      2.25
_shelx_estimated_absorpt_T_max   0.985
_shelx_estimated_absorpt_T_min   0.984
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6599
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1042 before and 0.0586 after correction.
The Ratio of minimum to maximum transmission is 0.8851.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light black'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.229
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             792
_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  0.0526
_diffrn_reflns_av_unetI/netI     0.0545
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            21793
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.525
_diffrn_reflns_theta_min         2.052
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2358
_reflns_number_total             4600
_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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.166
_refine_diff_density_min         -0.232
_refine_diff_density_rms         0.032
_refine_ls_extinction_coef       0.0058(11)
_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   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         4600
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.1144
_refine_ls_R_factor_gt           0.0487
_refine_ls_restrained_S_all      1.101
_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)+(0.0615P)²+0.0531P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1174
_refine_ls_wR_factor_ref         0.1404
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2. Rigid bond restraints
 C20, O1
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
3. Uiso/Uaniso restraints and constraints
Uanis(O1) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
4.a Aromatic/amide H refined with riding coordinates:
 N1(H1), C18(H18), C15(H15), C17(H17), C3(H3), C7(H7), C16(H16), C9(H9),
 C26(H26), C13(H13), C22(H22), C11(H11), C4(H4), C6(H6), C10(H10), C25(H25),
 C5(H5), C12(H12), C23(H23), C24(H24)
;
_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
N2 N 0.47656(12) 0.60022(13) 0.39304(9) 0.0493(4) Uani 1 1 d . . . . .
N1 N 0.58164(12) 0.58014(13) 0.36303(9) 0.0522(4) Uani 1 1 d . . . . .
H1 H 0.648106 0.606883 0.387768 0.063 Uiso 1 1 calc R U . . .
O1 O 0.81328(12) 0.60640(14) 0.35900(9) 0.0883(5) Uani 1 1 d . U . . .
C14 C 0.57952(15) 0.51649(15) 0.29262(10) 0.0449(4) Uani 1 1 d . . . . .
C1 C 0.47940(15) 0.67348(15) 0.45361(10) 0.0456(4) Uani 1 1 d . . . . .
C2 C 0.36416(15) 0.69519(15) 0.48432(10) 0.0478(4) Uani 1 1 d . . . . .
C19 C 0.68708(15) 0.49658(14) 0.25953(10) 0.0457(4) Uani 1 1 d . . . . .
C8 C 0.59078(15) 0.73426(16) 0.49265(10) 0.0461(4) Uani 1 1 d . . . . .
C21 C 0.91646(15) 0.50138(18) 0.26678(11) 0.0530(5) Uani 1 1 d . . . . .
C18 C 0.67901(16) 0.43878(16) 0.18497(11) 0.0535(5) Uani 1 1 d . . . . .
H18 H 0.748610 0.426625 0.161962 0.064 Uiso 1 1 calc R U . . .
C15 C 0.47234(15) 0.47258(16) 0.25225(11) 0.0556(5) Uani 1 1 d . . . . .
H15 H 0.401878 0.481981 0.274688 0.067 Uiso 1 1 calc R U . . .
C20 C 0.80423(16) 0.53825(17) 0.29920(11) 0.0556(5) Uani 1 1 d . U . . .
C17 C 0.57256(16) 0.39971(17) 0.14496(12) 0.0585(5) Uani 1 1 d . . . . .
H17 H 0.569707 0.363102 0.095186 0.070 Uiso 1 1 calc R U . . .
C3 C 0.25624(16) 0.66574(17) 0.43941(12) 0.0600(5) Uani 1 1 d . . . . .
H3 H 0.255890 0.635085 0.388247 0.072 Uiso 1 1 calc R U . . .
C7 C 0.36148(17) 0.74317(17) 0.55989(11) 0.0608(5) Uani 1 1 d . . . . .
H7 H 0.432543 0.764940 0.590807 0.073 Uiso 1 1 calc R U . . .
C16 C 0.46943(16) 0.41546(16) 0.17959(12) 0.0585(5) Uani 1 1 d . . . . .
H16 H 0.396934 0.387074 0.153453 0.070 Uiso 1 1 calc R U . . .
C9 C 0.61156(18) 0.86033(17) 0.48300(11) 0.0597(5) Uani 1 1 d . . . . .
H9 H 0.554016 0.909397 0.453496 0.072 Uiso 1 1 calc R U . . .
C26 C 0.94798(17) 0.37750(19) 0.25682(11) 0.0635(5) Uani 1 1 d . . . . .
H26 H 0.896431 0.313869 0.267933 0.076 Uiso 1 1 calc R U . . .
C13 C 0.67779(17) 0.66425(18) 0.53723(12) 0.0644(6) Uani 1 1 d . . . . .
H13 H 0.664987 0.579449 0.544786 0.077 Uiso 1 1 calc R U . . .
C22 C 0.99287(17) 0.5943(2) 0.24843(12) 0.0705(6) Uani 1 1 d . . . . .
H22 H 0.973096 0.677716 0.255097 0.085 Uiso 1 1 calc R U . . .
C11 C 0.80272(19) 0.8425(2) 0.56030(14) 0.0754(6) Uani 1 1 d . . . . .
H11 H 0.874080 0.878849 0.582720 0.090 Uiso 1 1 calc R U . . .
C4 C 0.14946(17) 0.6814(2) 0.46973(14) 0.0723(6) Uani 1 1 d . . . . .
H4 H 0.077884 0.659991 0.439280 0.087 Uiso 1 1 calc R U . . .
C6 C 0.2541(2) 0.7587(2) 0.58935(14) 0.0760(6) Uani 1 1 d . . . . .
H6 H 0.253452 0.790232 0.640221 0.091 Uiso 1 1 calc R U . . .
C10 C 0.7174(2) 0.9138(2) 0.51697(13) 0.0727(6) Uani 1 1 d . . . . .
H10 H 0.730665 0.998762 0.510322 0.087 Uiso 1 1 calc R U . . .
C25 C 1.05496(19) 0.3484(2) 0.23064(12) 0.0774(7) Uani 1 1 d . . . . .
H25 H 1.077262 0.265243 0.226154 0.093 Uiso 1 1 calc R U . . .
C5 C 0.1485(2) 0.7283(2) 0.54463(15) 0.0799(7) Uani 1 1 d . . . . .
H5 H 0.076441 0.739461 0.564886 0.096 Uiso 1 1 calc R U . . .
C12 C 0.78315(19) 0.7182(2) 0.57063(13) 0.0774(6) Uani 1 1 d . . . . .
H12 H 0.841064 0.669747 0.600277 0.093 Uiso 1 1 calc R U . . .
C23 C 1.0986(2) 0.5642(3) 0.22020(14) 0.0883(8) Uani 1 1 d . . . . .
H23 H 1.149582 0.627226 0.207303 0.106 Uiso 1 1 calc R U . . .
C24 C 1.12846(19) 0.4418(3) 0.21122(14) 0.0891(8) Uani 1 1 d . . . . .
H24 H 1.199468 0.421910 0.191694 0.107 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N2 N1 1.3659(18) . ?
N2 C1 1.292(2) . ?
N1 H1 0.8600 . ?
N1 C14 1.376(2) . ?
O1 C20 1.245(2) . ?
C14 C19 1.417(2) . ?
C14 C15 1.393(2) . ?
C1 C2 1.480(2) . ?
C1 C8 1.492(2) . ?
C2 C3 1.388(2) . ?
C2 C7 1.388(2) . ?
C19 C18 1.404(2) . ?
C19 C20 1.473(2) . ?
C8 C9 1.382(2) . ?
C8 C13 1.381(2) . ?
C21 C20 1.497(2) . ?
C21 C26 1.388(2) . ?
C21 C22 1.377(2) . ?
C18 H18 0.9300 . ?
C18 C17 1.367(2) . ?
C15 H15 0.9300 . ?
C15 C16 1.376(2) . ?
C17 H17 0.9300 . ?
C17 C16 1.380(2) . ?
C3 H3 0.9300 . ?
C3 C4 1.379(2) . ?
C7 H7 0.9300 . ?
C7 C6 1.379(3) . ?
C16 H16 0.9300 . ?
C9 H9 0.9300 . ?
C9 C10 1.381(3) . ?
C26 H26 0.9300 . ?
C26 C25 1.374(3) . ?
C13 H13 0.9300 . ?
C13 C12 1.376(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.380(3) . ?
C11 H11 0.9300 . ?
C11 C10 1.367(3) . ?
C11 C12 1.363(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.371(3) . ?
C6 H6 0.9300 . ?
C6 C5 1.367(3) . ?
C10 H10 0.9300 . ?
C25 H25 0.9300 . ?
C25 C24 1.366(3) . ?
C5 H5 0.9300 . ?
C12 H12 0.9300 . ?
C23 H23 0.9300 . ?
C23 C24 1.365(3) . ?
C24 H24 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 N2 N1 117.37(14) . . ?
N2 N1 H1 120.5 . . ?
N2 N1 C14 118.98(14) . . ?
C14 N1 H1 120.5 . . ?
N1 C14 C19 120.02(16) . . ?
N1 C14 C15 120.90(15) . . ?
C15 C14 C19 119.07(16) . . ?
N2 C1 C2 116.36(16) . . ?
N2 C1 C8 123.56(15) . . ?
C2 C1 C8 120.08(15) . . ?
C3 C2 C1 121.16(16) . . ?
C3 C2 C7 118.19(16) . . ?
C7 C2 C1 120.63(17) . . ?
C14 C19 C20 122.35(16) . . ?
C18 C19 C14 117.76(16) . . ?
C18 C19 C20 119.85(15) . . ?
C9 C8 C1 121.19(16) . . ?
C9 C8 C13 118.35(17) . . ?
C13 C8 C1 120.41(16) . . ?
C26 C21 C20 122.57(16) . . ?
C22 C21 C20 118.45(17) . . ?
C22 C21 C26 118.95(17) . . ?
C19 C18 H18 118.8 . . ?
C17 C18 C19 122.40(16) . . ?
C17 C18 H18 118.8 . . ?
C14 C15 H15 119.6 . . ?
C16 C15 C14 120.81(16) . . ?
C16 C15 H15 119.6 . . ?
O1 C20 C19 121.75(16) . . ?
O1 C20 C21 118.10(17) . . ?
C19 C20 C21 120.14(16) . . ?
C18 C17 H17 120.5 . . ?
C18 C17 C16 118.95(17) . . ?
C16 C17 H17 120.5 . . ?
C2 C3 H3 119.6 . . ?
C4 C3 C2 120.81(19) . . ?
C4 C3 H3 119.6 . . ?
C2 C7 H7 119.8 . . ?
C6 C7 C2 120.38(19) . . ?
C6 C7 H7 119.8 . . ?
C15 C16 C17 120.92(17) . . ?
C15 C16 H16 119.5 . . ?
C17 C16 H16 119.5 . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.32(19) . . ?
C10 C9 H9 119.8 . . ?
C21 C26 H26 119.8 . . ?
C25 C26 C21 120.3(2) . . ?
C25 C26 H26 119.8 . . ?
C8 C13 H13 119.5 . . ?
C12 C13 C8 120.95(19) . . ?
C12 C13 H13 119.5 . . ?
C21 C22 H22 119.9 . . ?
C23 C22 C21 120.3(2) . . ?
C23 C22 H22 119.9 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C12 C11 C10 120.0(2) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 C3 120.2(2) . . ?
C5 C4 H4 119.9 . . ?
C7 C6 H6 119.6 . . ?
C5 C6 C7 120.8(2) . . ?
C5 C6 H6 119.6 . . ?
C9 C10 H10 119.8 . . ?
C11 C10 C9 120.3(2) . . ?
C11 C10 H10 119.8 . . ?
C26 C25 H25 120.1 . . ?
C24 C25 C26 119.8(2) . . ?
C24 C25 H25 120.1 . . ?
C4 C5 H5 120.2 . . ?
C6 C5 C4 119.6(2) . . ?
C6 C5 H5 120.2 . . ?
C13 C12 H12 120.0 . . ?
C11 C12 C13 120.1(2) . . ?
C11 C12 H12 120.0 . . ?
C22 C23 H23 120.0 . . ?
C24 C23 C22 120.0(2) . . ?
C24 C23 H23 120.0 . . ?
C25 C24 C23 120.6(2) . . ?
C25 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1 H1 O1 0.86 1.99 2.6363(19) 131.6 . yes

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
N2 N1 C14 C19 178.81(14) . . . . ?
N2 N1 C14 C15 -0.2(2) . . . . ?
N2 C1 C2 C3 -16.0(2) . . . . ?
N2 C1 C2 C7 162.57(16) . . . . ?
N2 C1 C8 C9 106.1(2) . . . . ?
N2 C1 C8 C13 -71.6(2) . . . . ?
N1 N2 C1 C2 179.15(14) . . . . ?
N1 N2 C1 C8 -1.2(2) . . . . ?
N1 C14 C19 C18 -175.69(15) . . . . ?
N1 C14 C19 C20 2.1(3) . . . . ?
N1 C14 C15 C16 176.14(16) . . . . ?
C14 C19 C18 C17 -1.3(3) . . . . ?
C14 C19 C20 O1 -8.9(3) . . . . ?
C14 C19 C20 C21 172.56(16) . . . . ?
C14 C15 C16 C17 0.3(3) . . . . ?
C1 N2 N1 C14 -171.45(15) . . . . ?
C1 C2 C3 C4 177.27(16) . . . . ?
C1 C2 C7 C6 -177.51(17) . . . . ?
C1 C8 C9 C10 -177.33(17) . . . . ?
C1 C8 C13 C12 177.12(18) . . . . ?
C2 C1 C8 C9 -74.3(2) . . . . ?
C2 C1 C8 C13 108.05(19) . . . . ?
C2 C3 C4 C5 1.0(3) . . . . ?
C2 C7 C6 C5 -0.6(3) . . . . ?
C19 C14 C15 C16 -2.8(3) . . . . ?
C19 C18 C17 C16 -1.2(3) . . . . ?
C8 C1 C2 C3 164.39(16) . . . . ?
C8 C1 C2 C7 -17.1(2) . . . . ?
C8 C9 C10 C11 0.2(3) . . . . ?
C8 C13 C12 C11 0.3(3) . . . . ?
C21 C26 C25 C24 -2.7(3) . . . . ?
C21 C22 C23 C24 -0.7(3) . . . . ?
C18 C19 C20 O1 168.80(18) . . . . ?
C18 C19 C20 C21 -9.7(3) . . . . ?
C18 C17 C16 C15 1.8(3) . . . . ?
C15 C14 C19 C18 3.3(2) . . . . ?
C15 C14 C19 C20 -178.95(16) . . . . ?
C20 C19 C18 C17 -179.13(17) . . . . ?
C20 C21 C26 C25 -176.65(18) . . . . ?
C20 C21 C22 C23 178.4(2) . . . . ?
C3 C2 C7 C6 1.1(3) . . . . ?
C3 C4 C5 C6 -0.5(3) . . . . ?
C7 C2 C3 C4 -1.3(3) . . . . ?
C7 C6 C5 C4 0.3(3) . . . . ?
C9 C8 C13 C12 -0.6(3) . . . . ?
C26 C21 C20 O1 123.4(2) . . . . ?
C26 C21 C20 C19 -58.0(3) . . . . ?
C26 C21 C22 C23 0.4(3) . . . . ?
C26 C25 C24 C23 2.3(3) . . . . ?
C13 C8 C9 C10 0.4(3) . . . . ?
C22 C21 C20 O1 -54.6(3) . . . . ?
C22 C21 C20 C19 124.0(2) . . . . ?
C22 C21 C26 C25 1.3(3) . . . . ?
C22 C23 C24 C25 -0.6(4) . . . . ?
C10 C11 C12 C13 0.2(3) . . . . ?
C12 C11 C10 C9 -0.5(3) . . . . ?

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

data_8i
_database_code_depnum_ccdc_archive 'CCDC 2193006'
loop_
_audit_author_name
_audit_author_address
'Dianjun Guo'
;Anhui Normal University
China
;
_audit_update_record             
;
2022-08-13 deposited with the CCDC.	2023-07-19 downloaded from the CCDC.
;
_audit_creation_date             2022-06-04
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H19 N3 S'
_chemical_formula_sum            'C24 H19 N3 S'
_chemical_formula_weight         381.48
_chemical_absolute_configuration ?
_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'
S S 0.1246 0.1234 '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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   5.89(2)
_cell_length_b                   15.53(6)
_cell_length_c                   10.89(4)
_cell_angle_alpha                90
_cell_angle_beta                 95.96(3)
_cell_angle_gamma                90
_cell_volume                     990(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3870
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      27.328
_cell_measurement_theta_min      2.284
_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  0.6442
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1243 before and 0.0538 after correction. The Ratio of minimum to maximum transmission is 0.8640. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light black'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             400
_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  0.0356
_diffrn_reflns_av_unetI/netI     0.0630
_diffrn_reflns_Laue_measured_fraction_full 0.964
_diffrn_reflns_Laue_measured_fraction_max 0.927
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9829
_diffrn_reflns_point_group_measured_fraction_full 0.932
_diffrn_reflns_point_group_measured_fraction_max 0.861
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.573
_diffrn_reflns_theta_min         1.880
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.927
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.792
_reflns_Friedel_fraction_full    0.896
_reflns_Friedel_fraction_max     0.791
_reflns_number_gt                2514
_reflns_number_total             3964
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.157
_refine_diff_density_min         -0.186
_refine_diff_density_rms         0.035
_refine_ls_abs_structure_details 
;
 Flack x determined using 894 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.51(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         3964
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1115
_refine_ls_R_factor_gt           0.0644
_refine_ls_restrained_S_all      1.027
_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)+(0.0646P)²+0.1604P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1285
_refine_ls_wR_factor_ref         0.1411
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N2(H2), C18(H18), C3(H3), C9(H9), C7(H7), C13(H13), C15(H15), C10(H10),
 C11(H11), C12(H12), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24), C16(H16),
  C4(H4), C5(H5), C6(H6)
2.b Fitted hexagon refined as free rotating group:
 C19(C20,C21,C22,C23,C24)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.1330(2) 0.53579(11) 0.28215(11) 0.0815(5) Uani 1 1 d . . . . .
N3 N 0.7707(6) 0.4214(3) 0.5505(3) 0.0602(10) Uani 1 1 d . . . . .
C2 C 1.0460(7) 0.3387(3) 0.6667(5) 0.0559(12) Uani 1 1 d . . . . .
N1 N 0.3273(6) 0.6098(3) 0.6197(4) 0.0584(10) Uani 1 1 d . . . . .
N2 N 0.6089(7) 0.4845(3) 0.5409(3) 0.0662(11) Uani 1 1 d . . . . .
H2 H 0.597762 0.519920 0.600691 0.079 Uiso 1 1 calc R . . . .
C1 C 0.8673(7) 0.4048(3) 0.6577(4) 0.0501(11) Uani 1 1 d . . . . .
C17 C 0.2815(7) 0.5451(3) 0.4264(4) 0.0579(11) Uani 1 1 d . . . . .
C18 C 0.2158(8) 0.6026(3) 0.5144(4) 0.0612(12) Uani 1 1 d . . . . .
H18 H 0.086753 0.636520 0.495294 0.073 Uiso 1 1 calc R . . . .
C14 C 0.4661(8) 0.4903(3) 0.4356(4) 0.0598(13) Uani 1 1 d . . . . .
C8 C 0.8104(6) 0.4465(3) 0.7730(4) 0.0477(10) Uani 1 1 d . . . . .
C3 C 1.0875(9) 0.2893(3) 0.7706(5) 0.0711(14) Uani 1 1 d . . . . .
H3 H 1.002441 0.298697 0.836656 0.085 Uiso 1 1 calc R . . . .
C9 C 0.6123(7) 0.4292(4) 0.8201(4) 0.0616(13) Uani 1 1 d . . . . .
H9 H 0.505789 0.393055 0.777339 0.074 Uiso 1 1 calc R . . . .
C7 C 1.1754(8) 0.3241(3) 0.5709(5) 0.0686(14) Uani 1 1 d . . . . .
H7 H 1.149955 0.356443 0.498981 0.082 Uiso 1 1 calc R . . . .
C13 C 0.9650(8) 0.5005(3) 0.8368(5) 0.0599(13) Uani 1 1 d . . . . .
H13 H 1.101993 0.513134 0.805276 0.072 Uiso 1 1 calc R . . . .
C15 C 0.4854(9) 0.4433(4) 0.3271(4) 0.0701(14) Uani 1 1 d . . . . .
H15 H 0.600404 0.403532 0.317498 0.084 Uiso 1 1 calc R . . . .
C10 C 0.5666(8) 0.4644(4) 0.9298(4) 0.0736(15) Uani 1 1 d . . . . .
H10 H 0.429212 0.452059 0.961177 0.088 Uiso 1 1 calc R . . . .
C11 C 0.7203(9) 0.5171(4) 0.9934(4) 0.0753(16) Uani 1 1 d . . . . .
H11 H 0.689736 0.540278 1.068775 0.090 Uiso 1 1 calc R . . . .
C12 C 0.9183(9) 0.5359(4) 0.9465(4) 0.0744(14) Uani 1 1 d . . . . .
H12 H 1.023075 0.572887 0.988873 0.089 Uiso 1 1 calc R . . . .
C19 C 0.2593(6) 0.6688(2) 0.7053(3) 0.0602(12) Uani 1 1 d . . . . .
C20 C 0.4234(6) 0.6898(3) 0.8018(4) 0.0923(19) Uani 1 1 d G . . . .
H20 H 0.566991 0.664390 0.806646 0.111 Uiso 1 1 calc R . . . .
C21 C 0.3727(8) 0.7488(3) 0.8910(3) 0.113(2) Uani 1 1 d G . . . .
H21 H 0.482450 0.762872 0.955519 0.135 Uiso 1 1 calc R . . . .
C22 C 0.1580(9) 0.7868(3) 0.8837(4) 0.099(2) Uani 1 1 d G . . . .
H22 H 0.124133 0.826310 0.943377 0.119 Uiso 1 1 calc R . . . .
C23 C -0.0060(6) 0.7658(3) 0.7872(5) 0.116(3) Uani 1 1 d G . . . .
H23 H -0.149647 0.791266 0.782362 0.140 Uiso 1 1 calc R . . . .
C24 C 0.0446(6) 0.7068(3) 0.6980(4) 0.104(2) Uani 1 1 d G . . . .
H24 H -0.065110 0.692784 0.633487 0.125 Uiso 1 1 calc R . . . .
C16 C 0.3176(10) 0.4628(4) 0.2395(4) 0.0800(17) Uani 1 1 d . . . . .
H16 H 0.304688 0.437885 0.161439 0.096 Uiso 1 1 calc R . . . .
C4 C 1.2482(12) 0.2274(4) 0.7796(7) 0.0915(19) Uani 1 1 d . . . . .
H4 H 1.271033 0.193698 0.850474 0.110 Uiso 1 1 calc R . . . .
C5 C 1.3769(12) 0.2143(5) 0.6847(9) 0.108(2) Uani 1 1 d . . . . .
H5 H 1.490113 0.172359 0.691117 0.129 Uiso 1 1 calc R . . . .
C6 C 1.3403(10) 0.2625(5) 0.5806(7) 0.094(2) Uani 1 1 d . . . . .
H6 H 1.428394 0.253446 0.515709 0.113 Uiso 1 1 calc R . . . .


_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
S1 C17 1.723(7) . ?
S1 C16 1.669(8) . ?
N3 N2 1.363(6) . ?
N3 C1 1.271(6) . ?
C2 C1 1.466(7) . ?
C2 C3 1.368(8) . ?
C2 C7 1.373(7) . ?
N1 C18 1.266(7) . ?
N1 C19 1.395(6) . ?
N2 C14 1.353(7) . ?
C1 C8 1.481(7) . ?
C17 C18 1.394(8) . ?
C17 C14 1.376(7) . ?
C14 C15 1.403(8) . ?
C8 C9 1.349(7) . ?
C8 C13 1.372(7) . ?
C3 C4 1.345(8) . ?
C9 C10 1.366(8) . ?
C7 C6 1.359(9) . ?
C13 C12 1.368(8) . ?
C15 C16 1.335(8) . ?
C10 C11 1.357(8) . ?
C11 C12 1.353(8) . ?
C19 C20 1.3900 . ?
C19 C24 1.3900 . ?
C20 C21 1.3900 . ?
C21 C22 1.3900 . ?
C22 C23 1.3900 . ?
C23 C24 1.3900 . ?
C4 C5 1.359(11) . ?
C5 C6 1.357(10) . ?

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
C16 S1 C17 91.6(3) . . ?
C1 N3 N2 117.3(4) . . ?
C3 C2 C1 120.9(5) . . ?
C3 C2 C7 118.0(5) . . ?
C7 C2 C1 121.1(5) . . ?
C18 N1 C19 120.4(4) . . ?
C14 N2 N3 118.8(4) . . ?
N3 C1 C2 116.9(4) . . ?
N3 C1 C8 124.8(4) . . ?
C2 C1 C8 118.2(4) . . ?
C18 C17 S1 122.0(4) . . ?
C14 C17 S1 109.7(4) . . ?
C14 C17 C18 128.3(4) . . ?
N1 C18 C17 121.6(5) . . ?
N2 C14 C17 121.3(4) . . ?
N2 C14 C15 125.5(5) . . ?
C17 C14 C15 113.2(4) . . ?
C9 C8 C1 121.1(4) . . ?
C9 C8 C13 118.9(5) . . ?
C13 C8 C1 120.0(4) . . ?
C4 C3 C2 121.7(6) . . ?
C8 C9 C10 120.6(5) . . ?
C6 C7 C2 120.4(6) . . ?
C12 C13 C8 120.3(5) . . ?
C16 C15 C14 111.4(5) . . ?
C11 C10 C9 120.4(5) . . ?
C12 C11 C10 119.5(5) . . ?
C11 C12 C13 120.2(5) . . ?
C20 C19 N1 115.7(3) . . ?
C20 C19 C24 120.0 . . ?
C24 C19 N1 124.3(3) . . ?
C19 C20 C21 120.0 . . ?
C22 C21 C20 120.0 . . ?
C23 C22 C21 120.0 . . ?
C22 C23 C24 120.0 . . ?
C23 C24 C19 120.0 . . ?
C15 C16 S1 114.2(5) . . ?
C3 C4 C5 119.6(7) . . ?
C6 C5 C4 120.0(6) . . ?
C5 C6 C7 120.2(6) . . ?

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

data_8j
_database_code_depnum_ccdc_archive 'CCDC 2193007'
loop_
_audit_author_name
_audit_author_address
'Dianjun Guo'
;Anhui Normal University
China
;
_audit_update_record             
;
2022-08-13 deposited with the CCDC.	2023-07-19 downloaded from the CCDC.
;
_audit_creation_date             2022-08-12
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H19 N3'
_chemical_formula_sum            'C24 H19 N3'
_chemical_formula_weight         349.42
_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      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                   9.0659(7)
_cell_length_b                   11.4910(8)
_cell_length_c                   17.7791(13)
_cell_angle_alpha                90
_cell_angle_beta                 96.5740(10)
_cell_angle_gamma                90
_cell_volume                     1840.0(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5869
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      25.778
_cell_measurement_theta_min      2.306
_shelx_estimated_absorpt_T_max   0.985
_shelx_estimated_absorpt_T_min   0.984
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6475
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0769 before and 0.0517 after correction.
The Ratio of minimum to maximum transmission is 0.8684.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light black'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             736
_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  0.0330
_diffrn_reflns_av_unetI/netI     0.0289
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_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            20458
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.474
_diffrn_reflns_theta_min         2.114
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2776
_reflns_number_total             4201
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.156
_refine_diff_density_min         -0.252
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         4201
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0764
_refine_ls_R_factor_gt           0.0495
_refine_ls_restrained_S_all      0.998
_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)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1378
_refine_ls_wR_factor_ref         0.1563
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N2(H2), C13(H13), C15(H15), C9(H9), C7(H7), C11(H11), C12(H12), C3(H3),
 C6(H6), C16(H16), C10(H10), C5(H5), C21(H21), C18(H18), C4(H4), C22(H22),
 C17(H17), C24(H24), C23(H23)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N3 N 0.56491(12) 0.42961(9) 0.34423(6) 0.0519(3) Uani 1 1 d . . . . .
N2 N 0.66915(12) 0.42357(9) 0.40532(6) 0.0546(3) Uani 1 1 d . . . . .
H2 H 0.683949 0.481747 0.435673 0.066 Uiso 1 1 calc R U . . .
N1 N 0.80644(14) 0.49971(10) 0.53578(7) 0.0667(4) Uani 1 1 d . . . . .
C8 C 0.55194(14) 0.64073(10) 0.36489(7) 0.0468(3) Uani 1 1 d . . . . .
C1 C 0.50675(14) 0.52938(10) 0.32514(7) 0.0476(3) Uani 1 1 d . . . . .
C14 C 0.75111(15) 0.32278(11) 0.41807(7) 0.0514(3) Uani 1 1 d . . . . .
C2 C 0.39117(15) 0.53184(11) 0.25905(7) 0.0511(3) Uani 1 1 d . . . . .
C13 C 0.51713(17) 0.66431(11) 0.43679(8) 0.0598(4) Uani 1 1 d . . . . .
H13 H 0.462839 0.610588 0.461443 0.072 Uiso 1 1 calc R U . . .
C19 C 0.85528(15) 0.31062(12) 0.48326(8) 0.0571(4) Uani 1 1 d . . . . .
C15 C 0.73453(17) 0.23336(11) 0.36454(8) 0.0619(4) Uani 1 1 d . . . . .
H15 H 0.663729 0.240543 0.322615 0.074 Uiso 1 1 calc R U . . .
C20 C 0.88184(15) 0.40010(13) 0.54403(8) 0.0580(4) Uani 1 1 d . . . . .
C9 C 0.63120(16) 0.72288(12) 0.32920(9) 0.0634(4) Uani 1 1 d . . . . .
H9 H 0.653557 0.709508 0.280173 0.076 Uiso 1 1 calc R U . . .
C7 C 0.30432(16) 0.63006(12) 0.24288(8) 0.0611(4) Uani 1 1 d . . . . .
H7 H 0.321967 0.696450 0.272461 0.073 Uiso 1 1 calc R U . . .
C11 C 0.64306(18) 0.84648(13) 0.43763(10) 0.0727(5) Uani 1 1 d . . . . .
H11 H 0.674687 0.914954 0.462303 0.087 Uiso 1 1 calc R U . . .
C12 C 0.56230(18) 0.76711(13) 0.47246(9) 0.0712(4) Uani 1 1 d . . . . .
H12 H 0.537309 0.782326 0.520798 0.085 Uiso 1 1 calc R U . . .
C3 C 0.36416(19) 0.43487(12) 0.21225(8) 0.0651(4) Uani 1 1 d . . . . .
H3 H 0.422769 0.368755 0.221018 0.078 Uiso 1 1 calc R U . . .
C6 C 0.19190(18) 0.63056(14) 0.18338(9) 0.0733(5) Uani 1 1 d . . . . .
H6 H 0.134196 0.696937 0.173587 0.088 Uiso 1 1 calc R U . . .
C16 C 0.8209(2) 0.13505(13) 0.37276(10) 0.0775(5) Uani 1 1 d . . . . .
H16 H 0.808402 0.076533 0.336454 0.093 Uiso 1 1 calc R U . . .
C10 C 0.6772(2) 0.82452(13) 0.36597(11) 0.0761(5) Uani 1 1 d . . . . .
H10 H 0.731979 0.878592 0.341853 0.091 Uiso 1 1 calc R U . . .
C5 C 0.1649(2) 0.53400(15) 0.13876(9) 0.0796(5) Uani 1 1 d . . . . .
H5 H 0.088637 0.534584 0.099034 0.096 Uiso 1 1 calc R U . . .
C21 C 0.82918(19) 0.58125(15) 0.58950(9) 0.0762(5) Uani 1 1 d . . . . .
H21 H 0.775423 0.650139 0.582891 0.091 Uiso 1 1 calc R U . . .
C18 C 0.9400(2) 0.20823(14) 0.48795(10) 0.0797(5) Uani 1 1 d . . . . .
H18 H 1.009936 0.197870 0.529932 0.096 Uiso 1 1 calc R U . . .
C4 C 0.2511(2) 0.43602(14) 0.15295(9) 0.0782(5) Uani 1 1 d . . . . .
H4 H 0.233334 0.370464 0.122598 0.094 Uiso 1 1 calc R U . . .
C22 C 0.92647(19) 0.56935(17) 0.65334(9) 0.0791(5) Uani 1 1 d . . . . .
H22 H 0.939211 0.628075 0.689496 0.095 Uiso 1 1 calc R U . . .
C17 C 0.9252(2) 0.12291(14) 0.43412(11) 0.0893(6) Uani 1 1 d . . . . .
H17 H 0.985529 0.057256 0.439168 0.107 Uiso 1 1 calc R U . . .
C24 C 0.9820(2) 0.38338(17) 0.60802(10) 0.0876(5) Uani 1 1 d . . . . .
H24 H 1.034791 0.313991 0.614380 0.105 Uiso 1 1 calc R U . . .
C23 C 1.0037(2) 0.46877(19) 0.66198(11) 0.0946(6) Uani 1 1 d . . . . .
H23 H 1.071662 0.457442 0.704637 0.114 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N3 N2 1.3573(14) . ?
N3 C1 1.2910(15) . ?
N2 H2 0.8600 . ?
N2 C14 1.3807(16) . ?
N1 C20 1.3326(18) . ?
N1 C21 1.3370(19) . ?
C8 C1 1.4960(16) . ?
C8 C13 1.3781(18) . ?
C8 C9 1.3837(18) . ?
C1 C2 1.4825(17) . ?
C14 C19 1.4158(19) . ?
C14 C15 1.3969(19) . ?
C2 C7 1.3873(18) . ?
C2 C3 1.3953(18) . ?
C13 H13 0.9300 . ?
C13 C12 1.3806(19) . ?
C19 C20 1.491(2) . ?
C19 C18 1.402(2) . ?
C15 H15 0.9300 . ?
C15 C16 1.373(2) . ?
C20 C24 1.386(2) . ?
C9 H9 0.9300 . ?
C9 C10 1.380(2) . ?
C7 H7 0.9300 . ?
C7 C6 1.382(2) . ?
C11 H11 0.9300 . ?
C11 C12 1.362(2) . ?
C11 C10 1.369(2) . ?
C12 H12 0.9300 . ?
C3 H3 0.9300 . ?
C3 C4 1.384(2) . ?
C6 H6 0.9300 . ?
C6 C5 1.370(2) . ?
C16 H16 0.9300 . ?
C16 C17 1.367(2) . ?
C10 H10 0.9300 . ?
C5 H5 0.9300 . ?
C5 C4 1.377(2) . ?
C21 H21 0.9300 . ?
C21 C22 1.362(2) . ?
C18 H18 0.9300 . ?
C18 C17 1.366(2) . ?
C4 H4 0.9300 . ?
C22 H22 0.9300 . ?
C22 C23 1.351(3) . ?
C17 H17 0.9300 . ?
C24 H24 0.9300 . ?
C24 C23 1.371(2) . ?
C23 H23 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 N3 N2 118.80(10) . . ?
N3 N2 H2 120.4 . . ?
N3 N2 C14 119.12(10) . . ?
C14 N2 H2 120.4 . . ?
C20 N1 C21 119.21(14) . . ?
C13 C8 C1 121.80(11) . . ?
C13 C8 C9 118.51(12) . . ?
C9 C8 C1 119.69(12) . . ?
N3 C1 C8 123.63(11) . . ?
N3 C1 C2 117.11(10) . . ?
C2 C1 C8 119.25(10) . . ?
N2 C14 C19 120.88(12) . . ?
N2 C14 C15 119.43(12) . . ?
C15 C14 C19 119.66(12) . . ?
C7 C2 C1 120.84(11) . . ?
C7 C2 C3 118.00(13) . . ?
C3 C2 C1 121.15(12) . . ?
C8 C13 H13 119.8 . . ?
C8 C13 C12 120.47(14) . . ?
C12 C13 H13 119.8 . . ?
C14 C19 C20 124.23(12) . . ?
C18 C19 C14 116.16(14) . . ?
C18 C19 C20 119.58(14) . . ?
C14 C15 H15 119.4 . . ?
C16 C15 C14 121.15(15) . . ?
C16 C15 H15 119.4 . . ?
N1 C20 C19 118.31(12) . . ?
N1 C20 C24 119.30(14) . . ?
C24 C20 C19 122.39(14) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.34(15) . . ?
C10 C9 H9 119.8 . . ?
C2 C7 H7 119.6 . . ?
C6 C7 C2 120.87(13) . . ?
C6 C7 H7 119.6 . . ?
C12 C11 H11 120.3 . . ?
C12 C11 C10 119.38(14) . . ?
C10 C11 H11 120.3 . . ?
C13 C12 H12 119.6 . . ?
C11 C12 C13 120.70(15) . . ?
C11 C12 H12 119.6 . . ?
C2 C3 H3 119.6 . . ?
C4 C3 C2 120.72(14) . . ?
C4 C3 H3 119.6 . . ?
C7 C6 H6 119.8 . . ?
C5 C6 C7 120.47(15) . . ?
C5 C6 H6 119.8 . . ?
C15 C16 H16 119.9 . . ?
C17 C16 C15 120.21(15) . . ?
C17 C16 H16 119.9 . . ?
C9 C10 H10 119.7 . . ?
C11 C10 C9 120.58(15) . . ?
C11 C10 H10 119.7 . . ?
C6 C5 H5 120.1 . . ?
C6 C5 C4 119.73(15) . . ?
C4 C5 H5 120.1 . . ?
N1 C21 H21 118.1 . . ?
N1 C21 C22 123.85(17) . . ?
C22 C21 H21 118.1 . . ?
C19 C18 H18 118.3 . . ?
C17 C18 C19 123.47(16) . . ?
C17 C18 H18 118.3 . . ?
C3 C4 H4 119.9 . . ?
C5 C4 C3 120.18(14) . . ?
C5 C4 H4 119.9 . . ?
C21 C22 H22 121.4 . . ?
C23 C22 C21 117.27(17) . . ?
C23 C22 H22 121.4 . . ?
C16 C17 H17 120.3 . . ?
C18 C17 C16 119.30(15) . . ?
C18 C17 H17 120.3 . . ?
C20 C24 H24 119.9 . . ?
C23 C24 C20 120.22(17) . . ?
C23 C24 H24 119.9 . . ?
C22 C23 C24 120.14(17) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?

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
N3 N2 C14 C19 -176.60(11) . . . . ?
N3 N2 C14 C15 5.63(18) . . . . ?
N3 C1 C2 C7 168.30(12) . . . . ?
N3 C1 C2 C3 -10.28(19) . . . . ?
N2 N3 C1 C8 2.47(19) . . . . ?
N2 N3 C1 C2 -178.80(10) . . . . ?
N2 C14 C19 C20 2.4(2) . . . . ?
N2 C14 C19 C18 -175.61(12) . . . . ?
N2 C14 C15 C16 175.72(13) . . . . ?
N1 C20 C24 C23 -0.3(3) . . . . ?
N1 C21 C22 C23 0.0(3) . . . . ?
C8 C1 C2 C7 -12.91(18) . . . . ?
C8 C1 C2 C3 168.51(13) . . . . ?
C8 C13 C12 C11 -0.6(2) . . . . ?
C8 C9 C10 C11 -1.1(2) . . . . ?
C1 N3 N2 C14 -168.28(11) . . . . ?
C1 C8 C13 C12 179.03(12) . . . . ?
C1 C8 C9 C10 -178.17(14) . . . . ?
C1 C2 C7 C6 -176.95(13) . . . . ?
C1 C2 C3 C4 176.76(13) . . . . ?
C14 C19 C20 N1 -2.2(2) . . . . ?
C14 C19 C20 C24 178.17(14) . . . . ?
C14 C19 C18 C17 -0.4(2) . . . . ?
C14 C15 C16 C17 0.2(2) . . . . ?
C2 C7 C6 C5 -0.5(2) . . . . ?
C2 C3 C4 C5 0.9(2) . . . . ?
C13 C8 C1 N3 -70.94(18) . . . . ?
C13 C8 C1 C2 110.35(14) . . . . ?
C13 C8 C9 C10 1.7(2) . . . . ?
C19 C14 C15 C16 -2.1(2) . . . . ?
C19 C20 C24 C23 179.34(17) . . . . ?
C19 C18 C17 C16 -1.4(3) . . . . ?
C15 C14 C19 C20 -179.80(13) . . . . ?
C15 C14 C19 C18 2.16(19) . . . . ?
C15 C16 C17 C18 1.6(3) . . . . ?
C20 N1 C21 C22 0.2(3) . . . . ?
C20 C19 C18 C17 -178.59(16) . . . . ?
C20 C24 C23 C22 0.5(3) . . . . ?
C9 C8 C1 N3 108.89(15) . . . . ?
C9 C8 C1 C2 -69.82(16) . . . . ?
C9 C8 C13 C12 -0.8(2) . . . . ?
C7 C2 C3 C4 -1.9(2) . . . . ?
C7 C6 C5 C4 -0.5(3) . . . . ?
C12 C11 C10 C9 -0.3(3) . . . . ?
C3 C2 C7 C6 1.7(2) . . . . ?
C6 C5 C4 C3 0.3(3) . . . . ?
C10 C11 C12 C13 1.2(2) . . . . ?
C21 N1 C20 C19 -179.71(14) . . . . ?
C21 N1 C20 C24 0.0(2) . . . . ?
C21 C22 C23 C24 -0.4(3) . . . . ?
C18 C19 C20 N1 175.81(13) . . . . ?
C18 C19 C20 C24 -3.9(2) . . . . ?

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

data_5c
_database_code_depnum_ccdc_archive 'CCDC 2192999'
loop_
_audit_author_name
_audit_author_address
'Dianjun Guo'
;Anhui Normal University
China
;
_audit_update_record             
;
2022-08-13 deposited with the CCDC.	2023-07-19 downloaded from the CCDC.
;
_audit_creation_date             2022-03-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C57 H51 N4 O2 Y'
_chemical_formula_sum            'C57 H51 N4 O2 Y'
_chemical_formula_weight         912.92
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           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                   10.3399(9)
_cell_length_b                   24.627(2)
_cell_length_c                   20.7916(19)
_cell_angle_alpha                90
_cell_angle_beta                 98.4700(10)
_cell_angle_gamma                90
_cell_volume                     5236.6(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7123
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      20.546
_cell_measurement_theta_min      2.156
_shelx_estimated_absorpt_T_max   0.802
_shelx_estimated_absorpt_T_min   0.785
_exptl_absorpt_coefficient_mu    1.156
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5289
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1061 before and 0.0624 after correction. The Ratio of minimum to maximum transmission is 0.7094. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light black'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.158
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1904
_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  0.1292
_diffrn_reflns_av_unetI/netI     0.1180
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            61104
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.529
_diffrn_reflns_theta_min         1.290
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5989
_reflns_number_total             11966
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.361
_refine_diff_density_min         -0.288
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.968
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     579
_refine_ls_number_reflns         11966
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.1399
_refine_ls_R_factor_gt           0.0600
_refine_ls_restrained_S_all      0.976
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0632P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1213
_refine_ls_wR_factor_ref         0.1457
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C54 \\sim C55 \\sim C56 \\sim C53 \\sim O2 \\sim C52: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02
3.a Ternary CH refined with riding coordinates:
 C20(H20), C19(H19)
3.b Secondary CH2 refined with riding coordinates:
 C53(H53A,H53B), C56(H56A,H56B), C55(H55A,H55B), C54(H54A,H54B)
3.c Aromatic/amide H refined with riding coordinates:
 C13(H13), C37(H37), C38(H38), C29(H29), C25(H25), C39(H39), C17(H17), C7(H7),
 C3(H3), C11(H11), C35(H35), C28(H28), C8(H8), C31(H31), C9(H9), C0AA(H0AA),
 C15(H15), C2(H2), C16(H16), C27(H27), C14(H14), C10(H10), C40(H40), C26(H26),
 C46(H46), C48(H48), C34(H34), C45(H45), C43(H43), C49(H49), C01J(H01J),
 C33(H33), C32(H32), C44(H44), C51(H51)
3.d Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C52(H52A,H52B,H52C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Y1 Y 0.16854(3) 0.51798(2) 0.79820(2) 0.04142(12) Uani 1 1 d . . . . .
N3 N 0.1533(2) 0.47028(10) 0.67297(13) 0.0367(7) Uani 1 1 d . . . . .
O1 O 0.3293(3) 0.59000(10) 0.83357(13) 0.0656(8) Uani 1 1 d . . . . .
N2 N -0.0171(3) 0.46316(11) 0.78124(14) 0.0463(7) Uani 1 1 d . . . . .
N1 N 0.1139(3) 0.58301(11) 0.71712(13) 0.0416(7) Uani 1 1 d . . . . .
C21 C 0.1729(3) 0.42549(12) 0.71452(15) 0.0357(8) Uani 1 1 d . . . . .
C12 C 0.4035(3) 0.58437(14) 0.66701(16) 0.0397(8) Uani 1 1 d . . . . .
C4 C 0.1546(3) 0.58940(13) 0.65752(16) 0.0389(8) Uani 1 1 d . . . . .
C5 C 0.2720(3) 0.55548(13) 0.64314(15) 0.0369(8) Uani 1 1 d . . . . .
C20 C 0.2971(3) 0.43024(13) 0.74805(16) 0.0406(8) Uani 1 1 d . . . . .
H20 H 0.344769 0.401476 0.774131 0.049 Uiso 1 1 calc R . . . .
C19 C 0.3538(3) 0.47799(13) 0.72677(16) 0.0391(8) Uani 1 1 d . . . . .
H19 H 0.447268 0.486661 0.735055 0.047 Uiso 1 1 calc R . . . .
N4 N 0.2969(3) 0.47817(13) 0.89969(15) 0.0576(8) Uani 1 1 d . . . . .
C18 C 0.2648(3) 0.50215(13) 0.67969(16) 0.0349(8) Uani 1 1 d . . . . .
C6 C 0.2719(3) 0.54530(15) 0.56998(17) 0.0420(9) Uani 1 1 d . . . . .
C36 C -0.0481(3) 0.41865(13) 0.74141(16) 0.0406(8) Uani 1 1 d . . . . .
C24 C 0.1162(3) 0.34309(13) 0.77533(17) 0.0425(9) Uani 1 1 d . . . . .
C13 C 0.4063(3) 0.63661(14) 0.69032(18) 0.0492(9) Uani 1 1 d . . . . .
H13 H 0.328214 0.653980 0.694655 0.059 Uiso 1 1 calc R . . . .
C37 C -0.1806(3) 0.41240(15) 0.72766(18) 0.0513(10) Uani 1 1 d . . . . .
H37 H -0.225299 0.385437 0.702065 0.062 Uiso 1 1 calc R . . . .
C23 C 0.0654(3) 0.38452(13) 0.72203(16) 0.0384(8) Uani 1 1 d . . . . .
C38 C -0.2361(4) 0.45469(16) 0.75976(19) 0.0575(11) Uani 1 1 d . . . . .
H38 H -0.324793 0.461258 0.759512 0.069 Uiso 1 1 calc R . . . .
C30 C 0.0234(4) 0.35164(14) 0.65994(18) 0.0471(9) Uani 1 1 d . . . . .
C29 C 0.2157(4) 0.30713(14) 0.76499(19) 0.0528(10) Uani 1 1 d . . . . .
H29 H 0.253506 0.310141 0.727229 0.063 Uiso 1 1 calc R . . . .
C25 C 0.0635(4) 0.33857(15) 0.83167(18) 0.0564(10) Uani 1 1 d . . . . .
H25 H -0.001359 0.362619 0.840012 0.068 Uiso 1 1 calc R . . . .
C39 C -0.1354(4) 0.48402(15) 0.79114(19) 0.0541(10) Uani 1 1 d . . . . .
H39 H -0.145306 0.514539 0.816306 0.065 Uiso 1 1 calc R . . . .
C17 C 0.5220(3) 0.56025(15) 0.65959(18) 0.0519(10) Uani 1 1 d . . . . .
H17 H 0.522541 0.525459 0.642241 0.062 Uiso 1 1 calc R . . . .
C7 C 0.2759(3) 0.58884(15) 0.52842(19) 0.0527(10) Uani 1 1 d . . . . .
H7 H 0.276413 0.624004 0.544761 0.063 Uiso 1 1 calc R . . . .
C22 C 0.0310(3) 0.48164(14) 0.62866(16) 0.0436(8) Uani 1 1 d . . . . .
H22A H -0.016993 0.509598 0.646994 0.065 Uiso 1 1 calc GR . . . .
H22B H -0.020984 0.449236 0.622837 0.065 Uiso 1 1 calc GR . . . .
H22C H 0.051620 0.493472 0.587358 0.065 Uiso 1 1 calc GR . . . .
C3 C 0.0779(3) 0.62649(15) 0.62089(19) 0.0533(10) Uani 1 1 d . . . . .
H3 H 0.086094 0.637600 0.578927 0.064 Uiso 1 1 calc R . . . .
C11 C 0.2768(4) 0.49366(16) 0.54385(19) 0.0560(10) Uani 1 1 d . . . . .
H11 H 0.275681 0.463537 0.570728 0.067 Uiso 1 1 calc R . . . .
C35 C 0.0866(4) 0.35442(16) 0.60646(19) 0.0612(11) Uani 1 1 d . . . . .
H35 H 0.158491 0.377275 0.607404 0.073 Uiso 1 1 calc R . . . .
C47 C 0.3932(4) 0.43542(18) 0.90683(18) 0.0598(11) Uani 1 1 d . . . . .
C28 C 0.2588(4) 0.26747(16) 0.8094(2) 0.0635(11) Uani 1 1 d . . . . .
H28 H 0.324114 0.243440 0.801557 0.076 Uiso 1 1 calc R . . . .
C8 C 0.2792(4) 0.58078(19) 0.4625(2) 0.0646(12) Uani 1 1 d . . . . .
H8 H 0.278659 0.610530 0.434919 0.078 Uiso 1 1 calc R . . . .
C31 C -0.0777(4) 0.31457(15) 0.6578(2) 0.0657(12) Uani 1 1 d . . . . .
H31 H -0.117954 0.309686 0.694534 0.079 Uiso 1 1 calc R . . . .
C9 C 0.2832(4) 0.52922(19) 0.4379(2) 0.0638(12) Uani 1 1 d . . . . .
H9 H 0.285788 0.523780 0.393814 0.077 Uiso 1 1 calc R . . . .
C0AA C 0.0094(4) 0.61749(15) 0.71584(19) 0.0544(10) Uani 1 1 d . . . . .
H0AA H -0.038420 0.621760 0.750025 0.065 Uiso 1 1 calc R . . . .
C15 C 0.6391(4) 0.63933(18) 0.7013(2) 0.0680(12) Uani 1 1 d . . . . .
H15 H 0.717452 0.657789 0.713052 0.082 Uiso 1 1 calc R . . . .
C2 C -0.0155(4) 0.64467(17) 0.6584(2) 0.0644(12) Uani 1 1 d . . . . .
H2 H -0.081163 0.670108 0.646522 0.077 Uiso 1 1 calc R . . . .
C41 C 0.1500(5) 0.53396(18) 0.9527(2) 0.0668(12) Uani 1 1 d . . . . .
C16 C 0.6391(4) 0.58728(17) 0.6777(2) 0.0607(11) Uani 1 1 d . . . . .
H16 H 0.717777 0.570182 0.673812 0.073 Uiso 1 1 calc R . . . .
C27 C 0.2037(5) 0.26375(17) 0.8660(2) 0.0740(13) Uani 1 1 d . . . . .
H27 H 0.233417 0.237570 0.896909 0.089 Uiso 1 1 calc R . . . .
C14 C 0.5230(4) 0.66378(17) 0.7074(2) 0.0689(12) Uani 1 1 d . . . . .
H14 H 0.522629 0.699087 0.723268 0.083 Uiso 1 1 calc R . . . .
C10 C 0.2835(4) 0.48625(18) 0.4788(2) 0.0684(12) Uani 1 1 d . . . . .
H10 H 0.288148 0.451214 0.462635 0.082 Uiso 1 1 calc R . . . .
C42 C 0.0837(4) 0.55459(17) 0.8934(2) 0.0644(11) Uani 1 1 d . . . . .
O2 O 0.6408(5) 0.30287(18) 0.9139(2) 0.1319(15) Uani 1 1 d . U . . .
C40 C 0.2535(5) 0.49469(19) 0.9518(2) 0.0704(13) Uani 1 1 d . . . . .
H40 H 0.291668 0.480207 0.991344 0.084 Uiso 1 1 calc R . . . .
C26 C 0.1064(5) 0.29815(17) 0.8766(2) 0.0727(13) Uani 1 1 d . . . . .
H26 H 0.068153 0.294688 0.914176 0.087 Uiso 1 1 calc R . . . .
C46 C 0.1186(5) 0.5481(2) 1.0140(2) 0.0854(15) Uani 1 1 d . . . . .
H46 H 0.164909 0.533422 1.051744 0.102 Uiso 1 1 calc R . . . .
C48 C 0.3655(5) 0.3868(2) 0.9344(2) 0.0842(14) Uani 1 1 d . . . . .
H48 H 0.288207 0.382541 0.951758 0.101 Uiso 1 1 calc R . . . .
C34 C 0.0461(6) 0.32403(19) 0.5511(2) 0.0825(15) Uani 1 1 d . . . . .
H34 H 0.090391 0.326676 0.515386 0.099 Uiso 1 1 calc R . . . .
C45 C 0.0187(7) 0.5840(2) 1.0172(3) 0.101(2) Uani 1 1 d . . . . .
H45 H -0.003809 0.593383 1.057446 0.121 Uiso 1 1 calc R . . . .
C53 C 0.2801(5) 0.64400(18) 0.8435(3) 0.0921(15) Uani 1 1 d . U . . .
H53A H 0.259642 0.662730 0.802235 0.111 Uiso 1 1 calc R . . . .
H53B H 0.201101 0.641801 0.863440 0.111 Uiso 1 1 calc R . . . .
C43 C -0.0159(5) 0.59120(17) 0.9013(2) 0.0767(13) Uani 1 1 d . . . . .
H43 H -0.063181 0.606465 0.864154 0.092 Uiso 1 1 calc R . . . .
C49 C 0.4526(6) 0.3444(2) 0.9362(3) 0.0979(18) Uani 1 1 d . . . . .
H49 H 0.432928 0.311611 0.954656 0.117 Uiso 1 1 calc R . . . .
C01J C 0.5085(4) 0.44005(19) 0.8822(2) 0.0739(13) Uani 1 1 d . . . . .
H01J H 0.528537 0.472663 0.863411 0.089 Uiso 1 1 calc R . . . .
C50 C 0.5659(6) 0.3493(2) 0.9117(3) 0.0852(15) Uani 1 1 d . . . . .
C33 C -0.0587(7) 0.2903(2) 0.5490(3) 0.097(2) Uani 1 1 d . . . . .
H33 H -0.088339 0.271031 0.511215 0.117 Uiso 1 1 calc R . . . .
C32 C -0.1207(5) 0.28465(18) 0.6026(3) 0.0913(18) Uani 1 1 d . . . . .
H32 H -0.190888 0.260929 0.601765 0.110 Uiso 1 1 calc R . . . .
C44 C -0.0487(6) 0.6062(2) 0.9614(3) 0.0950(17) Uani 1 1 d . . . . .
H44 H -0.115626 0.631043 0.963866 0.114 Uiso 1 1 calc R . . . .
C51 C 0.5960(4) 0.3973(2) 0.8848(2) 0.0799(14) Uani 1 1 d . . . . .
H51 H 0.674393 0.401274 0.868371 0.096 Uiso 1 1 calc R . . . .
C56 C 0.4660(5) 0.5882(2) 0.8601(3) 0.0995(17) Uani 1 1 d . U . . .
H56A H 0.517346 0.575872 0.827483 0.119 Uiso 1 1 calc R . . . .
H56B H 0.480376 0.563613 0.896892 0.119 Uiso 1 1 calc R . . . .
C55 C 0.5049(6) 0.6458(2) 0.8815(3) 0.1182(19) Uani 1 1 d . U . . .
H55A H 0.559428 0.645883 0.923678 0.142 Uiso 1 1 calc R . . . .
H55B H 0.551362 0.663583 0.850143 0.142 Uiso 1 1 calc R . . . .
C54 C 0.3783(7) 0.6723(3) 0.8847(4) 0.151(2) Uani 1 1 d . U . . .
H54A H 0.359423 0.671793 0.928981 0.181 Uiso 1 1 calc R . . . .
H54B H 0.381361 0.709809 0.870759 0.181 Uiso 1 1 calc R . . . .
C52 C 0.7519(7) 0.3053(3) 0.8874(4) 0.155(3) Uani 1 1 d . U . . .
H52A H 0.731149 0.312120 0.841598 0.232 Uiso 1 1 calc GR . . . .
H52B H 0.797740 0.271370 0.894252 0.232 Uiso 1 1 calc GR . . . .
H52C H 0.806161 0.334030 0.907509 0.232 Uiso 1 1 calc GR . . . .


_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 N3 2.839(3) . ?
Y1 O1 2.468(2) . ?
Y1 N2 2.331(3) . ?
Y1 N1 2.333(3) . ?
Y1 C21 2.871(3) . ?
Y1 C20 2.816(3) . ?
Y1 C19 2.772(3) . ?
Y1 N4 2.520(3) . ?
Y1 C18 2.817(3) . ?
Y1 C42 2.452(4) . ?
N3 C21 1.397(4) . ?
N3 C18 1.385(4) . ?
N3 C22 1.477(4) . ?
O1 C53 1.450(5) . ?
O1 C56 1.440(5) . ?
N2 C36 1.383(4) . ?
N2 C39 1.370(4) . ?
N1 C4 1.375(4) . ?
N1 C0AA 1.371(4) . ?
C21 C20 1.373(4) . ?
C21 C23 1.526(4) . ?
C12 C5 1.550(4) . ?
C12 C13 1.373(5) . ?
C12 C17 1.391(4) . ?
C4 C5 1.539(4) . ?
C4 C3 1.366(4) . ?
C5 C18 1.525(4) . ?
C5 C6 1.541(5) . ?
C20 C19 1.414(4) . ?
C19 C18 1.376(4) . ?
N4 C47 1.442(5) . ?
N4 C40 1.297(5) . ?
C6 C7 1.381(5) . ?
C6 C11 1.387(5) . ?
C36 C37 1.367(4) . ?
C36 C23 1.544(5) . ?
C24 C23 1.541(4) . ?
C24 C29 1.398(5) . ?
C24 C25 1.367(5) . ?
C13 C14 1.380(5) . ?
C37 C38 1.405(5) . ?
C23 C30 1.531(5) . ?
C38 C39 1.353(5) . ?
C30 C35 1.372(5) . ?
C30 C31 1.384(5) . ?
C29 C28 1.372(5) . ?
C25 C26 1.392(5) . ?
C17 C16 1.385(5) . ?
C7 C8 1.390(5) . ?
C3 C2 1.402(5) . ?
C11 C10 1.376(5) . ?
C35 C34 1.386(5) . ?
C47 C48 1.377(5) . ?
C47 C01J 1.370(6) . ?
C28 C27 1.384(6) . ?
C8 C9 1.372(5) . ?
C31 C32 1.381(6) . ?
C9 C10 1.358(5) . ?
C0AA C2 1.359(5) . ?
C15 C16 1.373(5) . ?
C15 C14 1.365(5) . ?
C41 C42 1.414(6) . ?
C41 C40 1.444(6) . ?
C41 C46 1.406(6) . ?
C27 C26 1.358(6) . ?
C42 C43 1.396(6) . ?
O2 C50 1.377(6) . ?
O2 C52 1.347(7) . ?
C46 C45 1.367(7) . ?
C48 C49 1.375(6) . ?
C34 C33 1.361(7) . ?
C45 C44 1.376(7) . ?
C53 C54 1.412(6) . ?
C43 C44 1.393(6) . ?
C49 C50 1.350(7) . ?
C01J C51 1.384(6) . ?
C50 C51 1.364(6) . ?
C33 C32 1.372(7) . ?
C56 C55 1.521(6) . ?
C55 C54 1.473(8) . ?

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 Y1 C21 28.32(8) . . ?
O1 Y1 N3 120.97(8) . . ?
O1 Y1 C21 132.91(9) . . ?
O1 Y1 C20 109.14(10) . . ?
O1 Y1 C19 85.79(10) . . ?
O1 Y1 N4 77.37(9) . . ?
O1 Y1 C18 92.92(9) . . ?
N2 Y1 N3 71.84(9) . . ?
N2 Y1 O1 164.81(10) . . ?
N2 Y1 N1 100.49(10) . . ?
N2 Y1 C21 62.28(9) . . ?
N2 Y1 C20 85.56(10) . . ?
N2 Y1 C19 109.38(10) . . ?
N2 Y1 N4 102.81(10) . . ?
N2 Y1 C18 100.18(10) . . ?
N2 Y1 C42 87.16(12) . . ?
N1 Y1 N3 69.31(8) . . ?
N1 Y1 O1 78.63(9) . . ?
N1 Y1 C21 97.50(9) . . ?
N1 Y1 C20 109.65(10) . . ?
N1 Y1 C19 88.26(10) . . ?
N1 Y1 N4 156.00(10) . . ?
N1 Y1 C18 62.76(9) . . ?
N1 Y1 C42 104.68(13) . . ?
C20 Y1 N3 46.26(8) . . ?
C20 Y1 C21 27.91(9) . . ?
C20 Y1 C18 47.40(9) . . ?
C19 Y1 N3 46.46(9) . . ?
C19 Y1 C21 47.12(9) . . ?
C19 Y1 C20 29.30(9) . . ?
C19 Y1 C18 28.49(9) . . ?
N4 Y1 N3 123.92(10) . . ?
N4 Y1 C21 98.36(10) . . ?
N4 Y1 C20 78.02(10) . . ?
N4 Y1 C19 89.43(11) . . ?
N4 Y1 C18 117.91(10) . . ?
C18 Y1 N3 28.34(8) . . ?
C18 Y1 C21 47.23(9) . . ?
C42 Y1 N3 156.08(12) . . ?
C42 Y1 O1 78.50(11) . . ?
C42 Y1 C21 145.13(11) . . ?
C42 Y1 C20 145.64(13) . . ?
C42 Y1 C19 157.06(13) . . ?
C42 Y1 N4 70.98(14) . . ?
C42 Y1 C18 166.28(12) . . ?
C21 N3 Y1 77.08(17) . . ?
C21 N3 C22 124.6(3) . . ?
C18 N3 Y1 74.93(17) . . ?
C18 N3 C21 110.0(3) . . ?
C18 N3 C22 125.4(3) . . ?
C22 N3 Y1 114.87(19) . . ?
C53 O1 Y1 117.8(2) . . ?
C56 O1 Y1 132.3(3) . . ?
C56 O1 C53 108.6(3) . . ?
C36 N2 Y1 131.5(2) . . ?
C39 N2 Y1 119.6(2) . . ?
C39 N2 C36 104.7(3) . . ?
C4 N1 Y1 131.0(2) . . ?
C0AA N1 Y1 123.0(2) . . ?
C0AA N1 C4 104.9(3) . . ?
N3 C21 Y1 74.60(16) . . ?
N3 C21 C23 122.9(3) . . ?
C20 C21 Y1 73.83(19) . . ?
C20 C21 N3 106.7(3) . . ?
C20 C21 C23 130.2(3) . . ?
C23 C21 Y1 112.7(2) . . ?
C13 C12 C5 121.0(3) . . ?
C13 C12 C17 117.8(3) . . ?
C17 C12 C5 120.9(3) . . ?
N1 C4 C5 117.9(3) . . ?
C3 C4 N1 110.4(3) . . ?
C3 C4 C5 131.7(3) . . ?
C4 C5 C12 111.6(3) . . ?
C4 C5 C6 113.2(3) . . ?
C18 C5 C12 109.9(3) . . ?
C18 C5 C4 105.8(2) . . ?
C18 C5 C6 111.0(3) . . ?
C6 C5 C12 105.3(3) . . ?
C21 C20 Y1 78.25(19) . . ?
C21 C20 C19 108.2(3) . . ?
C19 C20 Y1 73.61(18) . . ?
C20 C19 Y1 77.09(18) . . ?
C18 C19 Y1 77.58(19) . . ?
C18 C19 C20 108.5(3) . . ?
C47 N4 Y1 129.9(2) . . ?
C40 N4 Y1 111.9(3) . . ?
C40 N4 C47 117.5(4) . . ?
N3 C18 Y1 76.73(17) . . ?
N3 C18 C5 122.6(3) . . ?
C5 C18 Y1 111.49(19) . . ?
C19 C18 Y1 73.93(19) . . ?
C19 C18 N3 106.6(3) . . ?
C19 C18 C5 130.6(3) . . ?
C7 C6 C5 119.7(3) . . ?
C7 C6 C11 117.4(3) . . ?
C11 C6 C5 122.8(3) . . ?
N2 C36 C23 118.0(3) . . ?
C37 C36 N2 110.6(3) . . ?
C37 C36 C23 131.4(3) . . ?
C29 C24 C23 119.3(3) . . ?
C25 C24 C23 122.2(3) . . ?
C25 C24 C29 118.4(3) . . ?
C12 C13 C14 121.2(4) . . ?
C36 C37 C38 106.5(3) . . ?
C21 C23 C36 105.1(3) . . ?
C21 C23 C24 109.6(3) . . ?
C21 C23 C30 112.6(3) . . ?
C24 C23 C36 111.4(3) . . ?
C30 C23 C36 112.1(3) . . ?
C30 C23 C24 106.3(3) . . ?
C39 C38 C37 106.6(3) . . ?
C35 C30 C23 123.2(3) . . ?
C35 C30 C31 117.0(4) . . ?
C31 C30 C23 119.7(4) . . ?
C28 C29 C24 121.4(4) . . ?
C24 C25 C26 120.3(4) . . ?
C38 C39 N2 111.6(3) . . ?
C16 C17 C12 120.9(4) . . ?
C6 C7 C8 120.9(4) . . ?
C4 C3 C2 107.1(3) . . ?
C10 C11 C6 121.1(4) . . ?
C30 C35 C34 121.6(4) . . ?
C48 C47 N4 119.7(4) . . ?
C01J C47 N4 121.8(4) . . ?
C01J C47 C48 118.3(5) . . ?
C29 C28 C27 119.0(4) . . ?
C9 C8 C7 120.4(4) . . ?
C32 C31 C30 121.9(5) . . ?
C10 C9 C8 119.0(4) . . ?
C2 C0AA N1 111.7(3) . . ?
C14 C15 C16 119.5(4) . . ?
C0AA C2 C3 105.9(3) . . ?
C42 C41 C40 119.6(4) . . ?
C46 C41 C42 123.7(5) . . ?
C46 C41 C40 116.7(5) . . ?
C15 C16 C17 120.0(4) . . ?
C26 C27 C28 120.3(4) . . ?
C15 C14 C13 120.6(4) . . ?
C9 C10 C11 121.1(4) . . ?
C41 C42 Y1 112.7(3) . . ?
C43 C42 Y1 133.6(3) . . ?
C43 C42 C41 113.7(4) . . ?
C52 O2 C50 117.3(5) . . ?
N4 C40 C41 124.7(4) . . ?
C27 C26 C25 120.5(4) . . ?
C45 C46 C41 118.8(5) . . ?
C49 C48 C47 119.7(5) . . ?
C33 C34 C35 119.9(5) . . ?
C46 C45 C44 120.6(5) . . ?
C54 C53 O1 107.6(4) . . ?
C44 C43 C42 123.9(5) . . ?
C50 C49 C48 121.6(5) . . ?
C47 C01J C51 121.5(4) . . ?
C49 C50 O2 115.4(5) . . ?
C49 C50 C51 119.6(5) . . ?
C51 C50 O2 124.9(6) . . ?
C34 C33 C32 120.1(5) . . ?
C33 C32 C31 119.3(5) . . ?
C45 C44 C43 119.4(5) . . ?
C50 C51 C01J 119.2(5) . . ?
O1 C56 C55 106.6(4) . . ?
C54 C55 C56 103.2(4) . . ?
C53 C54 C55 108.6(5) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.004 0.209 0.102 255.6 49.4 ?
2 0.004 0.791 0.898 255.6 46.5 ?
3 0.504 0.709 0.398 255.6 47.7 ?
4 0.496 0.291 0.602 255.6 48.1 ?

_olex2_submission_special_instructions 'No special instructions were received'
