# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_mo_vs193_0m
_database_code_depnum_ccdc_archive 'CCDC 2378627'
loop_
_audit_author_name
_audit_author_address
'Vaibhav Singh'
;IISER Tirupati
India
;
_audit_update_record             
;
2024-08-20 deposited with the CCDC.	2025-02-04 downloaded from the CCDC.
;
_audit_creation_date             2024-04-16
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C49 H46 Er2 N10 O9, 2(C H4 O)'
_chemical_formula_sum            'C51 H54 Er2 N10 O11'
_chemical_formula_weight         1317.56
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.9022(3)
_cell_length_b                   28.6292(8)
_cell_length_c                   15.0283(4)
_cell_angle_alpha                90
_cell_angle_beta                 108.1800(10)
_cell_angle_gamma                90
_cell_volume                     5274.0(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9204
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      2.31
_shelx_estimated_absorpt_T_max   0.806
_shelx_estimated_absorpt_T_min   0.141
_exptl_absorpt_coefficient_mu    3.229
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5785
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1134 before and 0.0421 after correction.
The Ratio of minimum to maximum transmission is 0.7759.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic yellowish yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.659
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2616
_exptl_crystal_size_max          1
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_av_unetI/netI     0.0212
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            62454
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.508
_diffrn_reflns_theta_min         2.015
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_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           1.4
_diffrn_source_power             0.07
_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                11272
_reflns_number_total             12082
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.723
_refine_diff_density_min         -0.579
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     689
_refine_ls_number_reflns         12082
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0191
_refine_ls_R_factor_gt           0.0169
_refine_ls_restrained_S_all      1.033
_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)+(0.0144P)²+4.9532P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0394
_refine_ls_wR_factor_ref         0.0405
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 O9-H9
 0.87 with sigma of 0.01
 O8-H8
 0.87 with sigma of 0.01
 C48-H8
 1.907779 with sigma of 0.02
 Er2-H9
 2.898398 with sigma of 0.02
 Er1-H8
 2.966032 with sigma of 0.02
 C49-H9
 1.909033 with sigma of 0.02
2.a Aromatic/amide H refined with riding coordinates:
 C40(H40), C29(H29), C28(H28), C4(H4), C12(H12), C36(H36), C38(H38), C23(H23),
 C16(H16), C30(H30), C13(H13), C39(H39), C37(H37), C5(H5), C20(H20), C21(H21),
 C6(H6), C14(H14), C47(H47), C19(H19), C46(H46), C22(H22), C15(H15), C45(H45),
 C43(H43), C44(H44)
2.b Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C9(H9A,H9B,H9C), C33(H33A,H33B,H33C), C1(H1A,H1B,H1C),
 C49(H49A,H49B,H49C), C48(H48A,H48B,H48C), C51(H51A,H51B,H51C), C50(H50A,H50B,
 H50C)
;
_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
Er2 Er 0.22017(2) 0.50533(2) 0.08843(2) 0.01113(2) Uani 1 1 d D . . . .
Er1 Er 0.35530(2) 0.38680(2) 0.31430(2) 0.01253(2) Uani 1 1 d D . . . .
O5 O 0.40005(11) 0.50352(4) 0.18184(9) 0.0149(3) Uani 1 1 d . . . . .
O7 O 0.12737(11) 0.53054(5) 0.18303(9) 0.0173(3) Uani 1 1 d . . . . .
O1 O 0.37467(11) 0.33585(5) 0.20661(9) 0.0189(3) Uani 1 1 d . . . . .
O4 O 0.46870(10) 0.44454(5) 0.28246(9) 0.0170(3) Uani 1 1 d . . . . .
O2 O 0.17298(11) 0.37446(5) 0.28275(9) 0.0185(3) Uani 1 1 d . . . . .
O6 O 0.11991(10) 0.43889(4) 0.03163(9) 0.0150(3) Uani 1 1 d . . . . .
O9 O 0.07755(11) 0.53920(5) -0.02719(9) 0.0176(3) Uani 1 1 d D . . . .
H9 H 0.0188(12) 0.5497(8) -0.0177(11) 0.026 Uiso 1 1 d D U . . .
O8 O 0.35274(12) 0.32489(5) 0.42120(10) 0.0210(3) Uani 1 1 d D . . . .
H8 H 0.3985(14) 0.3266(7) 0.4775(8) 0.032 Uiso 1 1 d D U . . .
O11 O 0.69740(14) 0.32112(6) 0.68213(12) 0.0305(3) Uani 1 1 d . . . . .
N6 N 0.23452(13) 0.41804(5) -0.05377(11) 0.0170(3) Uani 1 1 d . . . . .
N8 N 0.32116(12) 0.55153(5) 0.00463(10) 0.0136(3) Uani 1 1 d . . . . .
O3 O 0.29222(10) 0.44835(5) 0.20631(9) 0.0164(3) Uani 1 1 d . . . . .
N4 N 0.27373(13) 0.42651(6) 0.41992(11) 0.0172(3) Uani 1 1 d . . . . .
N7 N 0.27103(13) 0.46370(5) -0.03293(11) 0.0153(3) Uani 1 1 d . . . . .
N10 N 0.18712(13) 0.60714(6) 0.18865(11) 0.0165(3) Uani 1 1 d . . . . .
N9 N 0.24127(12) 0.58934(5) 0.12889(11) 0.0150(3) Uani 1 1 d . . . . .
O10 O 0.47723(16) 0.32284(7) 0.60301(12) 0.0399(4) Uani 1 1 d . . . . .
N5 N 0.16124(13) 0.42577(6) 0.39964(12) 0.0201(3) Uani 1 1 d . . . . .
N1 N 0.55689(13) 0.32155(5) 0.28888(11) 0.0170(3) Uani 1 1 d . . . . .
N3 N 0.48148(13) 0.41022(6) 0.46474(11) 0.0163(3) Uani 1 1 d . . . . .
N2 N 0.53590(13) 0.35207(5) 0.35286(11) 0.0156(3) Uani 1 1 d . . . . .
C24 C 0.39075(14) 0.46603(6) 0.22453(12) 0.0135(3) Uani 1 1 d . . . . .
C27 C 0.36647(15) 0.52985(6) -0.05380(13) 0.0149(3) Uani 1 1 d . . . . .
C32 C 0.28934(15) 0.61827(6) 0.08916(13) 0.0162(4) Uani 1 1 d . . . . .
C40 C 0.04371(17) 0.54710(8) 0.32869(14) 0.0223(4) Uani 1 1 d . . . . .
H40 H 0.059583 0.515776 0.316610 0.027 Uiso 1 1 calc R U . . .
C29 C 0.47270(17) 0.59752(7) -0.05989(15) 0.0222(4) Uani 1 1 d . . . . .
H29 H 0.526996 0.612802 -0.079809 0.027 Uiso 1 1 calc R U . . .
C28 C 0.44237(16) 0.55219(7) -0.08787(14) 0.0197(4) Uani 1 1 d . . . . .
H28 H 0.472760 0.536521 -0.129630 0.024 Uiso 1 1 calc R U . . .
C31 C 0.34686(15) 0.59637(6) 0.02834(13) 0.0152(3) Uani 1 1 d . . . . .
C35 C 0.07142(15) 0.58380(7) 0.27929(13) 0.0165(4) Uani 1 1 d . . . . .
C11 C 0.00011(17) 0.38813(8) 0.30261(14) 0.0229(4) Uani 1 1 d . . . . .
C34 C 0.13071(14) 0.57278(6) 0.21129(12) 0.0146(3) Uani 1 1 d . . . . .
C25 C 0.35974(18) 0.45662(7) -0.15608(15) 0.0236(4) Uani 1 1 d . . . . .
H25A H 0.336734 0.423886 -0.158712 0.035 Uiso 1 1 calc R U . . .
H25B H 0.438859 0.458092 -0.143788 0.035 Uiso 1 1 calc R U . . .
H25C H 0.322796 0.471824 -0.216023 0.035 Uiso 1 1 calc R U . . .
C4 C 0.66595(17) 0.41819(8) 0.56337(15) 0.0255(4) Uani 1 1 d . . . . .
H4 H 0.740579 0.409696 0.578030 0.031 Uiso 1 1 calc R U . . .
C7 C 0.44950(16) 0.44074(7) 0.51957(13) 0.0188(4) Uani 1 1 d . . . . .
C12 C -0.06835(17) 0.41812(9) 0.33126(15) 0.0278(5) Uani 1 1 d . . . . .
H12 H -0.038585 0.443698 0.371352 0.033 Uiso 1 1 calc R U . . .
C8 C 0.33016(16) 0.44830(7) 0.49435(13) 0.0191(4) Uani 1 1 d . . . . .
C26 C 0.33042(15) 0.48115(7) -0.07918(13) 0.0156(3) Uani 1 1 d . . . . .
C36 C 0.04566(17) 0.62952(8) 0.29632(14) 0.0233(4) Uani 1 1 d . . . . .
H36 H 0.063253 0.654591 0.262181 0.028 Uiso 1 1 calc R U . . .
C38 C -0.0322(2) 0.60215(9) 0.41288(16) 0.0329(5) Uani 1 1 d . . . . .
H38 H -0.067215 0.608442 0.458574 0.039 Uiso 1 1 calc R U . . .
C23 C 0.58203(18) 0.27019(7) 0.13920(15) 0.0228(4) Uani 1 1 d . . . . .
H23 H 0.642125 0.272491 0.194975 0.027 Uiso 1 1 calc R U . . .
C3 C 0.58780(16) 0.39822(7) 0.48741(13) 0.0183(4) Uani 1 1 d . . . . .
C10 C 0.12026(16) 0.39658(7) 0.32884(13) 0.0185(4) Uani 1 1 d . . . . .
C16 C -0.04376(18) 0.34998(9) 0.24549(16) 0.0311(5) Uani 1 1 d . . . . .
H16 H 0.002700 0.329377 0.226015 0.037 Uiso 1 1 calc R U . . .
C9 C 0.28159(19) 0.47631(8) 0.55593(15) 0.0284(5) Uani 1 1 d . . . . .
H9A H 0.211277 0.489219 0.518160 0.043 Uiso 1 1 calc R U . . .
H9B H 0.331123 0.501884 0.584925 0.043 Uiso 1 1 calc R U . . .
H9C H 0.270670 0.456122 0.604903 0.043 Uiso 1 1 calc R U . . .
C18 C 0.48150(17) 0.29014(6) 0.13528(14) 0.0187(4) Uani 1 1 d . . . . .
C30 C 0.42336(16) 0.62058(7) -0.00253(14) 0.0197(4) Uani 1 1 d . . . . .
H30 H 0.441182 0.652125 0.015379 0.024 Uiso 1 1 calc R U . . .
C13 C -0.18060(19) 0.41050(10) 0.30096(17) 0.0373(6) Uani 1 1 d . . . . .
H13 H -0.227500 0.431348 0.319293 0.045 Uiso 1 1 calc R U . . .
C39 C -0.00738(19) 0.55668(9) 0.39583(15) 0.0299(5) Uani 1 1 d . . . . .
H39 H -0.025335 0.531777 0.430160 0.036 Uiso 1 1 calc R U . . .
C37 C -0.0057(2) 0.63847(9) 0.36311(16) 0.0317(5) Uani 1 1 d . . . . .
H37 H -0.022717 0.669698 0.374748 0.038 Uiso 1 1 calc R U . . .
C33 C 0.28627(19) 0.67029(7) 0.09690(15) 0.0243(4) Uani 1 1 d . . . . .
H33A H 0.218379 0.679682 0.108150 0.036 Uiso 1 1 calc R U . . .
H33B H 0.289711 0.684477 0.038539 0.036 Uiso 1 1 calc R U . . .
H33C H 0.348695 0.680819 0.149083 0.036 Uiso 1 1 calc R U . . .
C17 C 0.46847(16) 0.31727(6) 0.21599(13) 0.0173(4) Uani 1 1 d . . . . .
C2 C 0.61543(15) 0.36273(7) 0.42660(13) 0.0175(4) Uani 1 1 d . . . . .
C5 C 0.63318(19) 0.45072(8) 0.61744(15) 0.0292(5) Uani 1 1 d . . . . .
H5 H 0.685746 0.465500 0.668466 0.035 Uiso 1 1 calc R U . . .
C20 C 0.4073(2) 0.26323(8) -0.02379(16) 0.0295(5) Uani 1 1 d . . . . .
H20 H 0.347385 0.260728 -0.079625 0.035 Uiso 1 1 calc R U . . .
C1 C 0.72711(17) 0.34199(8) 0.45393(15) 0.0252(4) Uani 1 1 d . . . . .
H1A H 0.741217 0.325309 0.513472 0.038 Uiso 1 1 calc R U . . .
H1B H 0.781151 0.366912 0.460945 0.038 Uiso 1 1 calc R U . . .
H1C H 0.732293 0.320136 0.405301 0.038 Uiso 1 1 calc R U . . .
C42 C 0.11354(15) 0.36075(7) -0.02744(13) 0.0173(4) Uani 1 1 d . . . . .
C21 C 0.5066(2) 0.24367(8) -0.01971(17) 0.0311(5) Uani 1 1 d . . . . .
H21 H 0.514991 0.227909 -0.072683 0.037 Uiso 1 1 calc R U . . .
C49 C 0.06755(17) 0.54274(9) -0.12387(14) 0.0268(5) Uani 1 1 d D . . . .
H49A H -0.007372 0.551541 -0.159307 0.040 Uiso 1 1 calc R U . . .
H49B H 0.085037 0.512549 -0.146419 0.040 Uiso 1 1 calc R U . . .
H49C H 0.118101 0.566560 -0.132528 0.040 Uiso 1 1 calc R U . . .
C6 C 0.52331(18) 0.46167(8) 0.59689(15) 0.0280(5) Uani 1 1 d . . . . .
H6 H 0.499310 0.482962 0.634812 0.034 Uiso 1 1 calc R U . . .
C14 C -0.2242(2) 0.37260(11) 0.24414(18) 0.0434(7) Uani 1 1 d . . . . .
H14 H -0.300721 0.367470 0.223771 0.052 Uiso 1 1 calc R U . . .
C41 C 0.15788(15) 0.40906(6) -0.01534(12) 0.0150(3) Uani 1 1 d . . . . .
C47 C 0.13058(17) 0.33134(7) -0.09524(14) 0.0227(4) Uani 1 1 d . . . . .
H47 H 0.170263 0.342317 -0.134722 0.027 Uiso 1 1 calc R U . . .
C19 C 0.39455(18) 0.28655(7) 0.05329(15) 0.0233(4) Uani 1 1 d . . . . .
H19 H 0.326138 0.300064 0.049787 0.028 Uiso 1 1 calc R U . . .
C46 C 0.09014(19) 0.28616(8) -0.10563(16) 0.0274(5) Uani 1 1 d . . . . .
H46 H 0.101161 0.266373 -0.152615 0.033 Uiso 1 1 calc R U . . .
C22 C 0.5940(2) 0.24710(7) 0.06190(16) 0.0288(5) Uani 1 1 d . . . . .
H22 H 0.662284 0.233599 0.064859 0.035 Uiso 1 1 calc R U . . .
C15 C -0.1560(2) 0.34222(11) 0.21708(18) 0.0422(7) Uani 1 1 d . . . . .
H15 H -0.185860 0.315986 0.179009 0.051 Uiso 1 1 calc R U . . .
C45 C 0.03349(19) 0.26994(8) -0.04717(16) 0.0292(5) Uani 1 1 d . . . . .
H45 H 0.005693 0.238968 -0.054067 0.035 Uiso 1 1 calc R U . . .
C43 C 0.05651(18) 0.34423(7) 0.03079(15) 0.0243(4) Uani 1 1 d . . . . .
H43 H 0.044330 0.364073 0.077208 0.029 Uiso 1 1 calc R U . . .
C48 C 0.26165(19) 0.29832(8) 0.42663(18) 0.0321(5) Uani 1 1 d D . . . .
H48A H 0.217116 0.289116 0.363465 0.048 Uiso 1 1 calc R U . . .
H48B H 0.217639 0.317256 0.455615 0.048 Uiso 1 1 calc R U . . .
H48C H 0.287492 0.270312 0.464544 0.048 Uiso 1 1 calc R U . . .
C44 C 0.0174(2) 0.29875(8) 0.02113(17) 0.0316(5) Uani 1 1 d . . . . .
H44 H -0.020610 0.287381 0.061611 0.038 Uiso 1 1 calc R U . . .
C51 C 0.7553(2) 0.27785(8) 0.69552(18) 0.0369(6) Uani 1 1 d . . . . .
H51A H 0.704678 0.252472 0.667493 0.055 Uiso 1 1 calc R U . . .
H51B H 0.788307 0.272008 0.762705 0.055 Uiso 1 1 calc R U . . .
H51C H 0.812668 0.279386 0.665562 0.055 Uiso 1 1 calc R U . . .
C50 C 0.4349(3) 0.34415(15) 0.6704(2) 0.0664(10) Uani 1 1 d . . . . .
H50A H 0.357655 0.351735 0.640894 0.100 Uiso 1 1 calc R U . . .
H50B H 0.475643 0.372826 0.694023 0.100 Uiso 1 1 calc R U . . .
H50C H 0.442223 0.322494 0.722527 0.100 Uiso 1 1 calc R U . . .
H11 H 0.735(3) 0.3402(12) 0.718(2) 0.050(9) Uiso 1 1 d . . . . .
H10 H 0.551(4) 0.3194(16) 0.637(3) 0.103(15) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Er2 O5 2.3080(13) . ?
Er2 O7 2.2445(12) . ?
Er2 O6 2.3089(13) . ?
Er2 O9 2.3130(13) . ?
Er2 N8 2.4610(15) . ?
Er2 O3 2.3742(13) . ?
Er2 N7 2.4341(15) . ?
Er2 N9 2.4747(16) . ?
Er2 C24 2.7358(18) . ?
Er1 O1 2.2498(13) . ?
Er1 O4 2.3536(13) . ?
Er1 O2 2.2776(13) . ?
Er1 O8 2.3994(13) . ?
Er1 O3 2.3615(13) . ?
Er1 N4 2.4418(16) . ?
Er1 N3 2.4320(16) . ?
Er1 N2 2.4313(16) . ?
Er1 C24 2.7494(18) . ?
O5 C24 1.275(2) . ?
O7 C34 1.278(2) . ?
O1 C17 1.289(2) . ?
O4 C24 1.265(2) . ?
O2 C10 1.280(2) . ?
O6 C41 1.298(2) . ?
O9 H9 0.867(9) . ?
O9 C49 1.422(2) . ?
O8 H8 0.869(9) . ?
O8 C48 1.423(2) . ?
O11 C51 1.428(3) . ?
O11 H11 0.81(3) . ?
N6 N7 1.392(2) . ?
N6 C41 1.317(2) . ?
N8 C27 1.349(2) . ?
N8 C31 1.346(2) . ?
O3 C24 1.315(2) . ?
N4 N5 1.387(2) . ?
N4 C8 1.289(3) . ?
N7 C26 1.285(2) . ?
N10 N9 1.395(2) . ?
N10 C34 1.330(2) . ?
N9 C32 1.288(2) . ?
O10 C50 1.429(4) . ?
O10 H10 0.93(5) . ?
N5 C10 1.326(3) . ?
N1 N2 1.387(2) . ?
N1 C17 1.318(3) . ?
N3 C7 1.351(2) . ?
N3 C3 1.351(2) . ?
N2 C2 1.290(2) . ?
C27 C28 1.394(3) . ?
C27 C26 1.481(3) . ?
C32 C31 1.484(3) . ?
C32 C33 1.495(3) . ?
C40 H40 0.9500 . ?
C40 C35 1.396(3) . ?
C40 C39 1.394(3) . ?
C29 H29 0.9500 . ?
C29 C28 1.383(3) . ?
C29 C30 1.388(3) . ?
C28 H28 0.9500 . ?
C31 C30 1.398(3) . ?
C35 C34 1.489(2) . ?
C35 C36 1.394(3) . ?
C11 C12 1.393(3) . ?
C11 C10 1.495(3) . ?
C11 C16 1.395(3) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C25 C26 1.498(3) . ?
C4 H4 0.9500 . ?
C4 C3 1.389(3) . ?
C4 C5 1.386(3) . ?
C7 C8 1.482(3) . ?
C7 C6 1.388(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.393(3) . ?
C8 C9 1.501(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.388(3) . ?
C38 H38 0.9500 . ?
C38 C39 1.384(3) . ?
C38 C37 1.384(4) . ?
C23 H23 0.9500 . ?
C23 C18 1.402(3) . ?
C23 C22 1.387(3) . ?
C3 C2 1.482(3) . ?
C16 H16 0.9500 . ?
C16 C15 1.394(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C18 C17 1.493(3) . ?
C18 C19 1.387(3) . ?
C30 H30 0.9500 . ?
C13 H13 0.9500 . ?
C13 C14 1.387(4) . ?
C39 H39 0.9500 . ?
C37 H37 0.9500 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C2 C1 1.493(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.389(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.382(3) . ?
C20 C19 1.391(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C42 C41 1.486(3) . ?
C42 C47 1.391(3) . ?
C42 C43 1.390(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.386(3) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C6 H6 0.9500 . ?
C14 H14 0.9500 . ?
C14 C15 1.385(4) . ?
C47 H47 0.9500 . ?
C47 C46 1.385(3) . ?
C19 H19 0.9500 . ?
C46 H46 0.9500 . ?
C46 C45 1.387(3) . ?
C22 H22 0.9500 . ?
C15 H15 0.9500 . ?
C45 H45 0.9500 . ?
C45 C44 1.382(3) . ?
C43 H43 0.9500 . ?
C43 C44 1.387(3) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C44 H44 0.9500 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 Er2 O6 123.18(4) . . ?
O5 Er2 O9 151.61(5) . . ?
O5 Er2 N8 74.39(5) . . ?
O5 Er2 O3 56.31(4) . . ?
O5 Er2 N7 89.41(5) . . ?
O5 Er2 N9 81.94(5) . . ?
O5 Er2 C24 27.66(5) . . ?
O7 Er2 O5 104.83(5) . . ?
O7 Er2 O6 98.69(5) . . ?
O7 Er2 O9 83.37(5) . . ?
O7 Er2 N8 128.58(5) . . ?
O7 Er2 O3 84.86(5) . . ?
O7 Er2 N7 162.53(5) . . ?
O7 Er2 N9 64.62(5) . . ?
O7 Er2 C24 97.03(5) . . ?
O6 Er2 O9 81.08(5) . . ?
O6 Er2 N8 125.35(5) . . ?
O6 Er2 O3 75.73(4) . . ?
O6 Er2 N7 64.56(5) . . ?
O6 Er2 N9 153.82(5) . . ?
O6 Er2 C24 99.48(5) . . ?
O9 Er2 N8 79.31(5) . . ?
O9 Er2 O3 152.02(5) . . ?
O9 Er2 N7 88.83(5) . . ?
O9 Er2 N9 77.17(5) . . ?
O9 Er2 C24 179.24(5) . . ?
N8 Er2 N9 64.42(5) . . ?
N8 Er2 C24 99.95(5) . . ?
O3 Er2 N8 127.20(5) . . ?
O3 Er2 N7 95.07(5) . . ?
O3 Er2 N9 119.80(5) . . ?
O3 Er2 C24 28.73(5) . . ?
N7 Er2 N8 64.54(5) . . ?
N7 Er2 N9 128.70(5) . . ?
N7 Er2 C24 90.96(5) . . ?
N9 Er2 C24 102.41(5) . . ?
O1 Er1 O4 95.37(5) . . ?
O1 Er1 O2 95.11(5) . . ?
O1 Er1 O8 91.75(5) . . ?
O1 Er1 O3 94.66(5) . . ?
O1 Er1 N4 159.50(5) . . ?
O1 Er1 N3 130.93(5) . . ?
O1 Er1 N2 65.98(5) . . ?
O1 Er1 C24 96.26(5) . . ?
O4 Er1 O8 142.59(5) . . ?
O4 Er1 O3 55.87(4) . . ?
O4 Er1 N4 103.09(5) . . ?
O4 Er1 N3 73.56(5) . . ?
O4 Er1 N2 74.06(5) . . ?
O4 Er1 C24 27.33(5) . . ?
O2 Er1 O4 137.21(5) . . ?
O2 Er1 O8 78.21(5) . . ?
O2 Er1 O3 81.98(5) . . ?
O2 Er1 N4 65.22(5) . . ?
O2 Er1 N3 125.78(5) . . ?
O2 Er1 N2 146.82(5) . . ?
O2 Er1 C24 110.18(5) . . ?
O8 Er1 N4 79.04(5) . . ?
O8 Er1 N3 74.12(5) . . ?
O8 Er1 N2 75.56(5) . . ?
O8 Er1 C24 167.73(5) . . ?
O3 Er1 O8 159.65(5) . . ?
O3 Er1 N4 88.47(5) . . ?
O3 Er1 N3 114.85(5) . . ?
O3 Er1 N2 124.62(5) . . ?
O3 Er1 C24 28.55(5) . . ?
N4 Er1 C24 96.10(5) . . ?
N3 Er1 N4 64.32(5) . . ?
N3 Er1 C24 93.62(5) . . ?
N2 Er1 N4 127.65(5) . . ?
N2 Er1 N3 65.00(5) . . ?
N2 Er1 C24 99.24(5) . . ?
C24 O5 Er2 95.18(11) . . ?
C34 O7 Er2 123.05(11) . . ?
C17 O1 Er1 120.01(12) . . ?
C24 O4 Er1 94.03(10) . . ?
C10 O2 Er1 119.97(12) . . ?
C41 O6 Er2 118.71(11) . . ?
Er2 O9 H9 123.6(11) . . ?
C49 O9 Er2 126.51(12) . . ?
C49 O9 H9 109.7(11) . . ?
Er1 O8 H8 117.6(11) . . ?
C48 O8 Er1 128.11(13) . . ?
C48 O8 H8 107.3(11) . . ?
C51 O11 H11 108(2) . . ?
C41 N6 N7 109.42(15) . . ?
C27 N8 Er2 119.49(12) . . ?
C31 N8 Er2 120.21(12) . . ?
C31 N8 C27 119.36(16) . . ?
Er1 O3 Er2 175.06(6) . . ?
C24 O3 Er2 91.08(10) . . ?
C24 O3 Er1 92.33(10) . . ?
N5 N4 Er1 118.93(12) . . ?
C8 N4 Er1 123.23(13) . . ?
C8 N4 N5 117.84(16) . . ?
N6 N7 Er2 118.50(11) . . ?
C26 N7 Er2 124.08(13) . . ?
C26 N7 N6 117.42(15) . . ?
C34 N10 N9 108.57(15) . . ?
N10 N9 Er2 118.32(11) . . ?
C32 N9 Er2 122.90(12) . . ?
C32 N9 N10 118.28(16) . . ?
C50 O10 H10 102(3) . . ?
C10 N5 N4 108.29(16) . . ?
C17 N1 N2 109.22(15) . . ?
C7 N3 Er1 120.14(12) . . ?
C3 N3 Er1 119.80(12) . . ?
C3 N3 C7 119.36(17) . . ?
N1 N2 Er1 118.19(11) . . ?
C2 N2 Er1 123.66(13) . . ?
C2 N2 N1 117.99(16) . . ?
Er2 C24 Er1 119.21(6) . . ?
O5 C24 Er2 57.16(9) . . ?
O5 C24 Er1 175.91(13) . . ?
O5 C24 O3 117.11(16) . . ?
O4 C24 Er2 174.60(13) . . ?
O4 C24 Er1 58.64(9) . . ?
O4 C24 O5 125.16(16) . . ?
O4 C24 O3 117.73(16) . . ?
O3 C24 Er2 60.19(9) . . ?
O3 C24 Er1 59.12(9) . . ?
N8 C27 C28 121.66(17) . . ?
N8 C27 C26 115.83(15) . . ?
C28 C27 C26 122.51(16) . . ?
N9 C32 C31 114.80(16) . . ?
N9 C32 C33 125.20(17) . . ?
C31 C32 C33 119.94(16) . . ?
C35 C40 H40 120.2 . . ?
C39 C40 H40 120.2 . . ?
C39 C40 C35 119.6(2) . . ?
C28 C29 H29 120.2 . . ?
C28 C29 C30 119.61(18) . . ?
C30 C29 H29 120.2 . . ?
C27 C28 H28 120.5 . . ?
C29 C28 C27 118.93(18) . . ?
C29 C28 H28 120.5 . . ?
N8 C31 C32 115.90(16) . . ?
N8 C31 C30 121.74(17) . . ?
C30 C31 C32 122.36(17) . . ?
C40 C35 C34 118.49(17) . . ?
C36 C35 C40 119.61(18) . . ?
C36 C35 C34 121.88(17) . . ?
C12 C11 C10 121.6(2) . . ?
C12 C11 C16 119.9(2) . . ?
C16 C11 C10 118.49(19) . . ?
O7 C34 N10 125.42(16) . . ?
O7 C34 C35 117.22(16) . . ?
N10 C34 C35 117.27(16) . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
C26 C25 H25C 109.5 . . ?
C3 C4 H4 120.6 . . ?
C5 C4 H4 120.6 . . ?
C5 C4 C3 118.9(2) . . ?
N3 C7 C8 115.42(17) . . ?
N3 C7 C6 121.98(19) . . ?
C6 C7 C8 122.53(18) . . ?
C11 C12 H12 120.1 . . ?
C11 C12 C13 119.8(2) . . ?
C13 C12 H12 120.1 . . ?
N4 C8 C7 114.30(17) . . ?
N4 C8 C9 124.18(18) . . ?
C7 C8 C9 121.37(17) . . ?
N7 C26 C27 114.76(16) . . ?
N7 C26 C25 124.85(17) . . ?
C27 C26 C25 120.35(16) . . ?
C35 C36 H36 120.0 . . ?
C37 C36 C35 120.1(2) . . ?
C37 C36 H36 120.0 . . ?
C39 C38 H38 120.1 . . ?
C39 C38 C37 119.8(2) . . ?
C37 C38 H38 120.1 . . ?
C18 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C22 C23 C18 120.2(2) . . ?
N3 C3 C4 121.49(18) . . ?
N3 C3 C2 116.08(17) . . ?
C4 C3 C2 122.44(18) . . ?
O2 C10 N5 126.86(18) . . ?
O2 C10 C11 117.37(18) . . ?
N5 C10 C11 115.75(17) . . ?
C11 C16 H16 120.1 . . ?
C15 C16 C11 119.8(2) . . ?
C15 C16 H16 120.1 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C23 C18 C17 121.00(18) . . ?
C19 C18 C23 119.24(18) . . ?
C19 C18 C17 119.67(18) . . ?
C29 C30 C31 118.58(18) . . ?
C29 C30 H30 120.7 . . ?
C31 C30 H30 120.7 . . ?
C12 C13 H13 119.9 . . ?
C14 C13 C12 120.3(2) . . ?
C14 C13 H13 119.9 . . ?
C40 C39 H39 119.7 . . ?
C38 C39 C40 120.5(2) . . ?
C38 C39 H39 119.7 . . ?
C36 C37 H37 119.8 . . ?
C38 C37 C36 120.4(2) . . ?
C38 C37 H37 119.8 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O1 C17 N1 126.32(17) . . ?
O1 C17 C18 117.76(17) . . ?
N1 C17 C18 115.84(17) . . ?
N2 C2 C3 114.31(17) . . ?
N2 C2 C1 125.67(18) . . ?
C3 C2 C1 120.01(17) . . ?
C4 C5 H5 120.1 . . ?
C4 C5 C6 119.9(2) . . ?
C6 C5 H5 120.1 . . ?
C21 C20 H20 119.8 . . ?
C21 C20 C19 120.5(2) . . ?
C19 C20 H20 119.8 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C47 C42 C41 120.68(17) . . ?
C43 C42 C41 119.93(17) . . ?
C43 C42 C47 119.38(18) . . ?
C20 C21 H21 120.1 . . ?
C20 C21 C22 119.8(2) . . ?
C22 C21 H21 120.1 . . ?
O9 C49 H49A 109.5 . . ?
O9 C49 H49B 109.5 . . ?
O9 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C7 C6 C5 118.3(2) . . ?
C7 C6 H6 120.8 . . ?
C5 C6 H6 120.8 . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 120.0(2) . . ?
C15 C14 H14 120.0 . . ?
O6 C41 N6 124.94(17) . . ?
O6 C41 C42 118.88(16) . . ?
N6 C41 C42 116.18(16) . . ?
C42 C47 H47 119.7 . . ?
C46 C47 C42 120.51(19) . . ?
C46 C47 H47 119.7 . . ?
C18 C19 C20 120.1(2) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C47 C46 H46 120.1 . . ?
C47 C46 C45 119.7(2) . . ?
C45 C46 H46 120.1 . . ?
C23 C22 H22 119.9 . . ?
C21 C22 C23 120.2(2) . . ?
C21 C22 H22 119.9 . . ?
C16 C15 H15 119.9 . . ?
C14 C15 C16 120.3(3) . . ?
C14 C15 H15 119.9 . . ?
C46 C45 H45 119.9 . . ?
C44 C45 C46 120.1(2) . . ?
C44 C45 H45 119.9 . . ?
C42 C43 H43 120.0 . . ?
C44 C43 C42 120.0(2) . . ?
C44 C43 H43 120.0 . . ?
O8 C48 H48A 109.5 . . ?
O8 C48 H48B 109.5 . . ?
O8 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C45 C44 C43 120.2(2) . . ?
C45 C44 H44 119.9 . . ?
C43 C44 H44 119.9 . . ?
O11 C51 H51A 109.5 . . ?
O11 C51 H51B 109.5 . . ?
O11 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
O10 C50 H50A 109.5 . . ?
O10 C50 H50B 109.5 . . ?
O10 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 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
Er2 O5 C24 O4 174.12(16) . . . . ?
Er2 O5 C24 O3 -5.56(16) . . . . ?
Er2 O7 C34 N10 0.7(3) . . . . ?
Er2 O7 C34 C35 -175.70(12) . . . . ?
Er2 O6 C41 N6 -17.8(2) . . . . ?
Er2 O6 C41 C42 161.87(12) . . . . ?
Er2 N8 C27 C28 -166.67(14) . . . . ?
Er2 N8 C27 C26 13.4(2) . . . . ?
Er2 N8 C31 C32 -14.0(2) . . . . ?
Er2 N8 C31 C30 165.83(14) . . . . ?
Er2 O3 C24 Er1 -176.42(7) . . . . ?
Er2 O3 C24 O5 5.38(16) . . . . ?
Er2 O3 C24 O4 -174.32(14) . . . . ?
Er2 N7 C26 C27 -0.5(2) . . . . ?
Er2 N7 C26 C25 -178.04(14) . . . . ?
Er2 N9 C32 C31 -9.4(2) . . . . ?
Er2 N9 C32 C33 167.70(15) . . . . ?
Er1 O1 C17 N1 6.7(3) . . . . ?
Er1 O1 C17 C18 -169.94(12) . . . . ?
Er1 O4 C24 O5 178.21(16) . . . . ?
Er1 O4 C24 O3 -2.11(16) . . . . ?
Er1 O2 C10 N5 -3.7(3) . . . . ?
Er1 O2 C10 C11 178.00(12) . . . . ?
Er1 O3 C24 Er2 176.42(7) . . . . ?
Er1 O3 C24 O5 -178.19(14) . . . . ?
Er1 O3 C24 O4 2.10(16) . . . . ?
Er1 N4 N5 C10 8.48(19) . . . . ?
Er1 N4 C8 C7 -9.8(2) . . . . ?
Er1 N4 C8 C9 174.65(15) . . . . ?
Er1 N3 C7 C8 15.3(2) . . . . ?
Er1 N3 C7 C6 -167.80(16) . . . . ?
Er1 N3 C3 C4 167.31(15) . . . . ?
Er1 N3 C3 C2 -12.7(2) . . . . ?
Er1 N2 C2 C3 0.3(2) . . . . ?
Er1 N2 C2 C1 179.17(15) . . . . ?
N6 N7 C26 C27 179.92(15) . . . . ?
N6 N7 C26 C25 2.3(3) . . . . ?
N8 C27 C28 C29 0.8(3) . . . . ?
N8 C27 C26 N7 -8.5(2) . . . . ?
N8 C27 C26 C25 169.21(17) . . . . ?
N8 C31 C30 C29 0.7(3) . . . . ?
N4 N5 C10 O2 -3.5(3) . . . . ?
N4 N5 C10 C11 174.88(16) . . . . ?
N7 N6 C41 O6 2.3(3) . . . . ?
N7 N6 C41 C42 -177.32(15) . . . . ?
N10 N9 C32 C31 178.78(15) . . . . ?
N10 N9 C32 C33 -4.1(3) . . . . ?
N9 N10 C34 O7 0.2(2) . . . . ?
N9 N10 C34 C35 176.68(15) . . . . ?
N9 C32 C31 N8 15.0(2) . . . . ?
N9 C32 C31 C30 -164.80(18) . . . . ?
N5 N4 C8 C7 170.15(16) . . . . ?
N5 N4 C8 C9 -5.4(3) . . . . ?
N1 N2 C2 C3 175.61(15) . . . . ?
N1 N2 C2 C1 -5.5(3) . . . . ?
N3 C7 C8 N4 -3.7(3) . . . . ?
N3 C7 C8 C9 172.02(18) . . . . ?
N3 C7 C6 C5 0.3(3) . . . . ?
N3 C3 C2 N2 8.1(2) . . . . ?
N3 C3 C2 C1 -170.90(17) . . . . ?
N2 N1 C17 O1 -3.9(3) . . . . ?
N2 N1 C17 C18 172.76(15) . . . . ?
C27 N8 C31 C32 177.12(16) . . . . ?
C27 N8 C31 C30 -3.0(3) . . . . ?
C32 C31 C30 C29 -179.48(18) . . . . ?
C40 C35 C34 O7 18.4(3) . . . . ?
C40 C35 C34 N10 -158.31(18) . . . . ?
C40 C35 C36 C37 1.0(3) . . . . ?
C28 C27 C26 N7 171.56(18) . . . . ?
C28 C27 C26 C25 -10.7(3) . . . . ?
C28 C29 C30 C31 2.4(3) . . . . ?
C31 N8 C27 C28 2.3(3) . . . . ?
C31 N8 C27 C26 -177.68(16) . . . . ?
C35 C40 C39 C38 0.9(3) . . . . ?
C35 C36 C37 C38 -0.3(3) . . . . ?
C11 C12 C13 C14 1.4(3) . . . . ?
C11 C16 C15 C14 1.0(4) . . . . ?
C34 N10 N9 Er2 -0.99(18) . . . . ?
C34 N10 N9 C32 171.20(17) . . . . ?
C34 C35 C36 C37 -177.3(2) . . . . ?
C4 C3 C2 N2 -171.94(19) . . . . ?
C4 C3 C2 C1 9.1(3) . . . . ?
C4 C5 C6 C7 -2.5(3) . . . . ?
C7 N3 C3 C4 -3.1(3) . . . . ?
C7 N3 C3 C2 176.95(17) . . . . ?
C12 C11 C10 O2 -163.96(18) . . . . ?
C12 C11 C10 N5 17.5(3) . . . . ?
C12 C11 C16 C15 0.3(3) . . . . ?
C12 C13 C14 C15 -0.2(4) . . . . ?
C8 N4 N5 C10 -171.44(17) . . . . ?
C8 C7 C6 C5 177.0(2) . . . . ?
C26 C27 C28 C29 -179.23(18) . . . . ?
C36 C35 C34 O7 -163.21(18) . . . . ?
C36 C35 C34 N10 20.1(3) . . . . ?
C23 C18 C17 O1 177.95(17) . . . . ?
C23 C18 C17 N1 1.0(3) . . . . ?
C23 C18 C19 C20 0.3(3) . . . . ?
C3 N3 C7 C8 -174.41(17) . . . . ?
C3 N3 C7 C6 2.5(3) . . . . ?
C3 C4 C5 C6 2.0(3) . . . . ?
C10 C11 C12 C13 176.37(19) . . . . ?
C10 C11 C16 C15 -177.7(2) . . . . ?
C16 C11 C12 C13 -1.5(3) . . . . ?
C16 C11 C10 O2 13.9(3) . . . . ?
C16 C11 C10 N5 -164.61(19) . . . . ?
C18 C23 C22 C21 0.1(3) . . . . ?
C30 C29 C28 C27 -3.2(3) . . . . ?
C13 C14 C15 C16 -1.0(4) . . . . ?
C39 C40 C35 C34 177.10(19) . . . . ?
C39 C40 C35 C36 -1.3(3) . . . . ?
C39 C38 C37 C36 -0.1(4) . . . . ?
C37 C38 C39 C40 -0.2(4) . . . . ?
C33 C32 C31 N8 -162.23(18) . . . . ?
C33 C32 C31 C30 17.9(3) . . . . ?
C17 N1 N2 Er1 -0.40(18) . . . . ?
C17 N1 N2 C2 -175.98(16) . . . . ?
C17 C18 C19 C20 176.99(18) . . . . ?
C5 C4 C3 N3 0.8(3) . . . . ?
C5 C4 C3 C2 -179.2(2) . . . . ?
C20 C21 C22 C23 -0.2(3) . . . . ?
C42 C47 C46 C45 -0.9(3) . . . . ?
C42 C43 C44 C45 -0.9(4) . . . . ?
C21 C20 C19 C18 -0.4(3) . . . . ?
C6 C7 C8 N4 179.4(2) . . . . ?
C6 C7 C8 C9 -4.9(3) . . . . ?
C41 N6 N7 Er2 13.30(19) . . . . ?
C41 N6 N7 C26 -167.06(17) . . . . ?
C41 C42 C47 C46 179.29(19) . . . . ?
C41 C42 C43 C44 -178.4(2) . . . . ?
C47 C42 C41 O6 163.82(18) . . . . ?
C47 C42 C41 N6 -16.5(3) . . . . ?
C47 C42 C43 C44 0.1(3) . . . . ?
C47 C46 C45 C44 0.1(4) . . . . ?
C19 C18 C17 O1 1.3(3) . . . . ?
C19 C18 C17 N1 -175.69(17) . . . . ?
C19 C20 C21 C22 0.3(3) . . . . ?
C46 C45 C44 C43 0.8(4) . . . . ?
C22 C23 C18 C17 -176.79(18) . . . . ?
C22 C23 C18 C19 -0.1(3) . . . . ?
C43 C42 C41 O6 -17.7(3) . . . . ?
C43 C42 C41 N6 162.02(19) . . . . ?
C43 C42 C47 C46 0.8(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_mo_vs110e_0m
_database_code_depnum_ccdc_archive 'CCDC 2378633'
loop_
_audit_author_name
_audit_author_address
'Vaibhav Singh'
;IISER Tirupati
India
;
_audit_update_record             
;
2024-08-20 deposited with the CCDC.	2025-02-04 downloaded from the CCDC.
;
_audit_creation_date             2024-03-31
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C66 H57 N10 O9 P Y2'
_chemical_formula_sum            'C66 H57 N10 O9 P Y2'
_chemical_formula_weight         1343.00
_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'
P P 0.1023 0.0942 '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                   12.4890(5)
_cell_length_b                   15.6025(6)
_cell_length_c                   17.0019(7)
_cell_angle_alpha                96.001(2)
_cell_angle_beta                 103.8000(10)
_cell_angle_gamma                106.6320(10)
_cell_volume                     3029.1(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9480
_cell_measurement_temperature    150
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      2.44
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.000
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6481
_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 0.0499 after correction.
The Ratio of minimum to maximum transmission is 0.8697.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic yellowish yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1376
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0438
_diffrn_reflns_av_unetI/netI     0.0380
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_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       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            42238
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.042
_diffrn_reflns_theta_max         25.042
_diffrn_reflns_theta_min         1.774
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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           1.4
_diffrn_source_power             0.07
_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                9652
_reflns_number_total             10634
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.638
_refine_diff_density_min         -0.619
_refine_diff_density_rms         0.112
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.177
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     801
_refine_ls_number_reflns         10634
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0618
_refine_ls_R_factor_gt           0.0566
_refine_ls_restrained_S_all      1.177
_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)+26.1235P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1539
_refine_ls_wR_factor_ref         0.1560
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 O8-H8
 0.87 with sigma of 0.01
 C022-H8
 1.919308 with sigma of 0.02
 Y1-H8
 2.931956 with sigma of 0.02
2.a Aromatic/amide H refined with riding coordinates:
 C19(H19), C6(H6), C43(H43), C23(H23), C30(H30), C22(H22), C12(H12), C4(H4),
 C28(H28), C5(H5), C21(H21), C47(H47), C36(H36), C29(H29), C40(H40), C20(H20),
 C46(H46), C16(H16), C45(H45), C55(H55), C44(H44), C61(H61), C64(H64), C53(H53),
  C65(H65), C63(H63), C13(H13), C49(H49), C37(H37), C38(H38), C62(H62),
 C56(H56), C57(H57), C59(H59), C39(H39), C52(H52), C58(H58), C51(H51), C14(H14),
  C50(H50), C15(H15)
2.b Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C9(H9A,H9B,H9C), C1(H1A,H1B,H1C), C33(H33A,H33B,H33C),
 C022(H02A,H02B,H02C)
;
_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 0.26824(4) 0.90106(3) 0.48109(3) 0.01467(14) Uani 1 1 d D . . . .
Y2 Y 0.22248(4) 0.73120(3) 0.69538(3) 0.01499(14) Uani 1 1 d . . . . .
P1 P 0.30183(13) 0.60992(10) 0.86933(9) 0.0192(3) Uani 1 1 d . . . . .
O1 O 0.3469(3) 0.8003(3) 0.4346(2) 0.0223(9) Uani 1 1 d . . . . .
O6 O 0.4166(3) 0.7615(3) 0.7031(2) 0.0200(8) Uani 1 1 d . . . . .
O4 O 0.0891(3) 0.8040(3) 0.4808(2) 0.0192(8) Uani 1 1 d . . . . .
O8 O 0.3855(3) 1.0104(3) 0.4261(3) 0.0220(9) Uani 1 1 d D . . . .
H8 H 0.448(3) 1.0037(17) 0.414(3) 0.033 Uiso 1 1 d D U . . .
O7 O 0.2349(3) 0.8588(3) 0.7788(2) 0.0223(9) Uani 1 1 d . . . . .
O2 O 0.4155(3) 0.9807(3) 0.5994(2) 0.0202(8) Uani 1 1 d . . . . .
O3 O 0.2380(3) 0.8125(3) 0.5849(2) 0.0220(8) Uani 1 1 d . . . . .
O9 O 0.2848(3) 0.6757(3) 0.8136(2) 0.0205(8) Uani 1 1 d . . . . .
O5 O 0.0634(3) 0.7278(3) 0.5843(2) 0.0219(9) Uani 1 1 d . . . . .
N1 N 0.2383(4) 0.7752(3) 0.2979(3) 0.0190(10) Uani 1 1 d . . . . .
N2 N 0.1948(4) 0.8389(3) 0.3308(3) 0.0181(10) Uani 1 1 d . . . . .
N10 N 0.0710(4) 0.7883(3) 0.8185(3) 0.0209(10) Uani 1 1 d . . . . .
N3 N 0.1310(4) 0.9682(3) 0.3990(3) 0.0175(10) Uani 1 1 d . . . . .
N6 N 0.3846(4) 0.6220(3) 0.6220(3) 0.0220(10) Uani 1 1 d . . . . .
N4 N 0.2403(4) 1.0331(3) 0.5554(3) 0.0193(10) Uani 1 1 d . . . . .
N7 N 0.2713(4) 0.6067(3) 0.6266(3) 0.0193(10) Uani 1 1 d . . . . .
N5 N 0.3098(4) 1.0703(3) 0.6362(3) 0.0214(10) Uani 1 1 d . . . . .
N9 N 0.0623(4) 0.7157(3) 0.7599(3) 0.0187(10) Uani 1 1 d . . . . .
N8 N 0.0729(4) 0.5780(3) 0.6629(3) 0.0175(10) Uani 1 1 d . . . . .
C18 C 0.3658(5) 0.6885(4) 0.3387(4) 0.0203(12) Uani 1 1 d . . . . .
C24 C 0.1249(4) 0.7800(3) 0.5484(3) 0.0150(11) Uani 1 1 d . . . . .
C8 C 0.1690(5) 1.0747(4) 0.5225(3) 0.0199(12) Uani 1 1 d . . . . .
C3 C 0.0779(5) 0.9329(4) 0.3186(3) 0.0179(11) Uani 1 1 d . . . . .
C19 C 0.4248(5) 0.6555(4) 0.4018(4) 0.0279(14) Uani 1 1 d . . . . .
H19 H 0.437823 0.682761 0.457310 0.033 Uiso 1 1 calc R U . . .
C7 C 0.0984(5) 1.0324(4) 0.4368(3) 0.0188(11) Uani 1 1 d . . . . .
C11 C 0.4735(5) 1.0620(4) 0.7374(4) 0.0229(12) Uani 1 1 d . . . . .
C41 C 0.4498(5) 0.7042(4) 0.6646(3) 0.0192(12) Uani 1 1 d . . . . .
C27 C 0.0821(5) 0.5110(4) 0.6101(3) 0.0200(12) Uani 1 1 d . . . . .
C42 C 0.5769(5) 0.7280(4) 0.6713(4) 0.0219(12) Uani 1 1 d . . . . .
C6 C 0.0055(5) 1.0596(4) 0.3966(4) 0.0211(12) Uani 1 1 d . . . . .
H6 H -0.016423 1.104835 0.424558 0.025 Uiso 1 1 calc R U . . .
C10 C 0.3948(5) 1.0358(4) 0.6517(3) 0.0194(12) Uani 1 1 d . . . . .
C43 C 0.6554(5) 0.7998(4) 0.7321(4) 0.0260(13) Uani 1 1 d . . . . .
H43 H 0.628172 0.831440 0.769710 0.031 Uiso 1 1 calc R U . . .
C31 C -0.0249(5) 0.5668(4) 0.6858(3) 0.0207(12) Uani 1 1 d . . . . .
C23 C 0.3510(5) 0.6490(4) 0.2577(4) 0.0263(13) Uani 1 1 d . . . . .
H23 H 0.312174 0.671232 0.213260 0.032 Uiso 1 1 calc R U . . .
C30 C -0.1221(5) 0.4890(4) 0.6542(4) 0.0247(13) Uani 1 1 d . . . . .
H30 H -0.191307 0.482212 0.670433 0.030 Uiso 1 1 calc R U . . .
C2 C 0.1250(5) 0.8680(4) 0.2802(3) 0.0196(12) Uani 1 1 d . . . . .
C26 C 0.1969(5) 0.5273(4) 0.5938(3) 0.0191(12) Uani 1 1 d . . . . .
C22 C 0.3927(6) 0.5775(4) 0.2415(4) 0.0323(15) Uani 1 1 d . . . . .
H22 H 0.382249 0.551387 0.186037 0.039 Uiso 1 1 calc R U . . .
C25 C 0.2217(6) 0.4527(4) 0.5462(4) 0.0298(14) Uani 1 1 d . . . . .
H25A H 0.282408 0.479195 0.520109 0.045 Uiso 1 1 calc R U . . .
H25B H 0.150628 0.415428 0.503583 0.045 Uiso 1 1 calc R U . . .
H25C H 0.248410 0.414580 0.583554 0.045 Uiso 1 1 calc R U . . .
C12 C 0.4902(6) 1.1441(4) 0.7871(4) 0.0283(14) Uani 1 1 d . . . . .
H12 H 0.453072 1.185626 0.766261 0.034 Uiso 1 1 calc R U . . .
C4 C -0.0163(5) 0.9567(4) 0.2751(4) 0.0230(12) Uani 1 1 d . . . . .
H4 H -0.054010 0.930203 0.218705 0.028 Uiso 1 1 calc R U . . .
C28 C -0.0113(6) 0.4315(4) 0.5759(4) 0.0265(13) Uani 1 1 d . . . . .
H28 H -0.005121 0.384928 0.538224 0.032 Uiso 1 1 calc R U . . .
C17 C 0.3153(5) 0.7604(4) 0.3591(4) 0.0204(12) Uani 1 1 d . . . . .
C34 C 0.1639(5) 0.8569(4) 0.8231(3) 0.0199(12) Uani 1 1 d . . . . .
C5 C -0.0537(5) 1.0195(4) 0.3156(4) 0.0244(13) Uani 1 1 d . . . . .
H5 H -0.119370 1.034771 0.287771 0.029 Uiso 1 1 calc R U . . .
C21 C 0.4486(6) 0.5441(4) 0.3044(4) 0.0329(15) Uani 1 1 d . . . . .
H21 H 0.475845 0.494579 0.292874 0.039 Uiso 1 1 calc R U . . .
C35 C 0.1883(5) 0.9395(4) 0.8866(4) 0.0235(13) Uani 1 1 d . . . . .
C47 C 0.6188(5) 0.6823(4) 0.6166(4) 0.0268(13) Uani 1 1 d . . . . .
H47 H 0.566158 0.632277 0.575589 0.032 Uiso 1 1 calc R U . . .
C36 C 0.1213(6) 0.9415(5) 0.9399(4) 0.0343(15) Uani 1 1 d . . . . .
H36 H 0.055830 0.889939 0.935546 0.041 Uiso 1 1 calc R U . . .
C29 C -0.1134(5) 0.4216(4) 0.5978(4) 0.0269(13) Uani 1 1 d . . . . .
H29 H -0.178395 0.368145 0.574090 0.032 Uiso 1 1 calc R U . . .
C9 C 0.1615(6) 1.1603(4) 0.5654(4) 0.0315(15) Uani 1 1 d . . . . .
H9A H 0.199150 1.169203 0.624558 0.047 Uiso 1 1 calc R U . . .
H9B H 0.079516 1.156024 0.556579 0.047 Uiso 1 1 calc R U . . .
H9C H 0.200876 1.212012 0.543161 0.047 Uiso 1 1 calc R U . . .
C40 C 0.2818(6) 1.0156(4) 0.8925(4) 0.0365(16) Uani 1 1 d . . . . .
H40 H 0.328060 1.015476 0.855579 0.044 Uiso 1 1 calc R U . . .
C20 C 0.4653(6) 0.5836(5) 0.3857(4) 0.0351(16) Uani 1 1 d . . . . .
H20 H 0.504265 0.561171 0.429908 0.042 Uiso 1 1 calc R U . . .
C48 C 0.4548(5) 0.6292(4) 0.9133(4) 0.0238(13) Uani 1 1 d . . . . .
C1 C 0.0940(6) 0.8427(5) 0.1877(4) 0.0318(15) Uani 1 1 d . . . . .
H1A H 0.147254 0.812795 0.172642 0.048 Uiso 1 1 calc R U . . .
H1B H 0.100658 0.897772 0.163738 0.048 Uiso 1 1 calc R U . . .
H1C H 0.013837 0.801043 0.166696 0.048 Uiso 1 1 calc R U . . .
C33 C -0.1148(6) 0.6284(4) 0.7929(4) 0.0285(14) Uani 1 1 d . . . . .
H33A H -0.104578 0.585440 0.829876 0.043 Uiso 1 1 calc R U . . .
H33B H -0.192448 0.604035 0.753357 0.043 Uiso 1 1 calc R U . . .
H33C H -0.106756 0.686857 0.825173 0.043 Uiso 1 1 calc R U . . .
C46 C 0.7361(6) 0.7093(5) 0.6218(5) 0.0362(16) Uani 1 1 d . . . . .
H46 H 0.763642 0.678439 0.583847 0.043 Uiso 1 1 calc R U . . .
C60 C 0.2383(5) 0.4932(4) 0.8163(3) 0.0220(12) Uani 1 1 d . . . . .
C16 C 0.5265(6) 1.0015(5) 0.7680(4) 0.0346(15) Uani 1 1 d . . . . .
H16 H 0.515584 0.945656 0.733817 0.041 Uiso 1 1 calc R U . . .
C54 C 0.2322(5) 0.6179(4) 0.9491(3) 0.0227(12) Uani 1 1 d . . . . .
C32 C -0.0240(5) 0.6419(4) 0.7472(3) 0.0201(12) Uani 1 1 d . . . . .
C45 C 0.8137(5) 0.7817(5) 0.6825(5) 0.0341(16) Uani 1 1 d . . . . .
H45 H 0.894203 0.800728 0.685583 0.041 Uiso 1 1 calc R U . . .
C55 C 0.1899(6) 0.6899(4) 0.9591(4) 0.0276(14) Uani 1 1 d . . . . .
H55 H 0.202920 0.735435 0.926293 0.033 Uiso 1 1 calc R U . . .
C44 C 0.7742(6) 0.8258(5) 0.7381(5) 0.0353(16) Uani 1 1 d . . . . .
H44 H 0.827790 0.873995 0.780555 0.042 Uiso 1 1 calc R U . . .
C61 C 0.3027(6) 0.4467(4) 0.7835(4) 0.0290(14) Uani 1 1 d . . . . .
H61 H 0.383904 0.475093 0.792465 0.035 Uiso 1 1 calc R U . . .
C64 C 0.0658(6) 0.3637(4) 0.7566(4) 0.0313(14) Uani 1 1 d . . . . .
H64 H -0.015415 0.335121 0.747380 0.038 Uiso 1 1 calc R U . . .
C53 C 0.5278(6) 0.6516(5) 0.8631(4) 0.0330(15) Uani 1 1 d . . . . .
H53 H 0.496325 0.658244 0.808259 0.040 Uiso 1 1 calc R U . . .
C65 C 0.1193(5) 0.4502(4) 0.8022(4) 0.0265(13) Uani 1 1 d . . . . .
H65 H 0.074615 0.481167 0.824371 0.032 Uiso 1 1 calc R U . . .
C63 C 0.1305(7) 0.3182(4) 0.7240(4) 0.0373(16) Uani 1 1 d . . . . .
H63 H 0.093537 0.258671 0.691897 0.045 Uiso 1 1 calc R U . . .
C13 C 0.5619(6) 1.1649(5) 0.8678(4) 0.0407(17) Uani 1 1 d . . . . .
H13 H 0.575129 1.221454 0.901666 0.049 Uiso 1 1 calc R U . . .
C022 C 0.4025(6) 1.1065(4) 0.4401(4) 0.0303(14) Uani 1 1 d D . . . .
H02A H 0.331827 1.117598 0.410158 0.045 Uiso 1 1 calc R U . . .
H02B H 0.468111 1.138466 0.420594 0.045 Uiso 1 1 calc R U . . .
H02C H 0.419251 1.129022 0.499241 0.045 Uiso 1 1 calc R U . . .
C49 C 0.5046(6) 0.6234(5) 0.9952(4) 0.0351(15) Uani 1 1 d . . . . .
H49 H 0.456951 0.609285 1.031106 0.042 Uiso 1 1 calc R U . . .
C37 C 0.1481(7) 1.0175(5) 0.9997(4) 0.0419(18) Uani 1 1 d . . . . .
H37 H 0.102149 1.017319 1.036973 0.050 Uiso 1 1 calc R U . . .
C38 C 0.2401(7) 1.0925(5) 1.0054(5) 0.0459(19) Uani 1 1 d . . . . .
H38 H 0.257330 1.145025 1.045939 0.055 Uiso 1 1 calc R U . . .
C62 C 0.2488(7) 0.3596(5) 0.7382(4) 0.0376(16) Uani 1 1 d . . . . .
H62 H 0.293301 0.327865 0.716737 0.045 Uiso 1 1 calc R U . . .
C56 C 0.1290(6) 0.6963(5) 1.0163(4) 0.0363(16) Uani 1 1 d . . . . .
H56 H 0.098989 0.745366 1.022224 0.044 Uiso 1 1 calc R U . . .
C57 C 0.1119(7) 0.6303(5) 1.0652(4) 0.0412(18) Uani 1 1 d . . . . .
H57 H 0.070444 0.634559 1.104799 0.049 Uiso 1 1 calc R U . . .
C59 C 0.2141(7) 0.5518(5) 0.9980(4) 0.0353(16) Uani 1 1 d . . . . .
H59 H 0.242493 0.501906 0.991360 0.042 Uiso 1 1 calc R U . . .
C39 C 0.3087(8) 1.0925(5) 0.9523(5) 0.051(2) Uani 1 1 d . . . . .
H39 H 0.373553 1.144497 0.956599 0.062 Uiso 1 1 calc R U . . .
C52 C 0.6451(6) 0.6641(5) 0.8916(5) 0.0408(17) Uani 1 1 d . . . . .
H52 H 0.693634 0.677772 0.856198 0.049 Uiso 1 1 calc R U . . .
C58 C 0.1547(7) 0.5589(5) 1.0564(4) 0.0452(19) Uani 1 1 d . . . . .
H58 H 0.143568 0.514377 1.090450 0.054 Uiso 1 1 calc R U . . .
C51 C 0.6920(6) 0.6569(5) 0.9718(5) 0.0440(19) Uani 1 1 d . . . . .
H51 H 0.772738 0.665016 0.991325 0.053 Uiso 1 1 calc R U . . .
C14 C 0.6132(7) 1.1043(5) 0.8983(4) 0.0457(19) Uani 1 1 d . . . . .
H14 H 0.660994 1.118359 0.953573 0.055 Uiso 1 1 calc R U . . .
C50 C 0.6229(7) 0.6383(5) 1.0234(5) 0.049(2) Uani 1 1 d . . . . .
H50 H 0.656507 0.635458 1.079026 0.059 Uiso 1 1 calc R U . . .
C15 C 0.5956(8) 1.0222(6) 0.8486(5) 0.052(2) Uani 1 1 d . . . . .
H15 H 0.631256 0.980082 0.870032 0.062 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 2.248(4) . ?
Y1 O4 2.314(4) . ?
Y1 O8 2.342(4) . ?
Y1 O2 2.319(4) . ?
Y1 O3 2.386(4) . ?
Y1 N2 2.483(5) . ?
Y1 N3 2.484(5) . ?
Y1 N4 2.458(4) . ?
Y1 C24 2.752(5) . ?
Y2 O6 2.301(4) . ?
Y2 O7 2.265(4) . ?
Y2 O3 2.389(4) . ?
Y2 O9 2.323(4) . ?
Y2 O5 2.376(4) . ?
Y2 N7 2.462(5) . ?
Y2 N9 2.468(5) . ?
Y2 N8 2.486(5) . ?
Y2 C24 2.790(5) . ?
P1 O9 1.494(4) . ?
P1 C48 1.801(6) . ?
P1 C60 1.802(6) . ?
P1 C54 1.789(6) . ?
O1 C17 1.282(7) . ?
O6 C41 1.271(7) . ?
O4 C24 1.265(7) . ?
O8 H8 0.881(10) . ?
O8 C022 1.439(7) . ?
O7 C34 1.289(7) . ?
O2 C10 1.293(7) . ?
O3 C24 1.321(6) . ?
O5 C24 1.263(7) . ?
N1 N2 1.391(6) . ?
N1 C17 1.327(7) . ?
N2 C2 1.287(7) . ?
N10 N9 1.389(6) . ?
N10 C34 1.314(8) . ?
N3 C3 1.346(7) . ?
N3 C7 1.344(7) . ?
N6 N7 1.388(7) . ?
N6 C41 1.327(8) . ?
N4 N5 1.398(6) . ?
N4 C8 1.302(7) . ?
N7 C26 1.287(7) . ?
N5 C10 1.308(7) . ?
N9 C32 1.289(7) . ?
N8 C27 1.355(7) . ?
N8 C31 1.339(7) . ?
C18 C19 1.384(8) . ?
C18 C23 1.395(8) . ?
C18 C17 1.484(8) . ?
C8 C7 1.480(8) . ?
C8 C9 1.492(8) . ?
C3 C2 1.478(8) . ?
C3 C4 1.400(8) . ?
C19 H19 0.9500 . ?
C19 C20 1.384(8) . ?
C7 C6 1.399(8) . ?
C11 C10 1.489(8) . ?
C11 C12 1.391(8) . ?
C11 C16 1.378(9) . ?
C41 C42 1.496(8) . ?
C27 C26 1.480(8) . ?
C27 C28 1.391(8) . ?
C42 C43 1.389(9) . ?
C42 C47 1.397(8) . ?
C6 H6 0.9500 . ?
C6 C5 1.380(9) . ?
C43 H43 0.9500 . ?
C43 C44 1.397(9) . ?
C31 C30 1.395(8) . ?
C31 C32 1.481(8) . ?
C23 H23 0.9500 . ?
C23 C22 1.389(9) . ?
C30 H30 0.9500 . ?
C30 C29 1.393(9) . ?
C2 C1 1.506(8) . ?
C26 C25 1.496(8) . ?
C22 H22 0.9500 . ?
C22 C21 1.368(10) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C12 H12 0.9500 . ?
C12 C13 1.394(9) . ?
C4 H4 0.9500 . ?
C4 C5 1.388(8) . ?
C28 H28 0.9500 . ?
C28 C29 1.384(9) . ?
C34 C35 1.499(8) . ?
C5 H5 0.9500 . ?
C21 H21 0.9500 . ?
C21 C20 1.394(10) . ?
C35 C36 1.376(9) . ?
C35 C40 1.382(9) . ?
C47 H47 0.9500 . ?
C47 C46 1.382(9) . ?
C36 H36 0.9500 . ?
C36 C37 1.382(9) . ?
C29 H29 0.9500 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C40 H40 0.9500 . ?
C40 C39 1.391(10) . ?
C20 H20 0.9500 . ?
C48 C53 1.391(9) . ?
C48 C49 1.407(9) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C33 C32 1.500(8) . ?
C46 H46 0.9500 . ?
C46 C45 1.390(10) . ?
C60 C61 1.395(9) . ?
C60 C65 1.394(9) . ?
C16 H16 0.9500 . ?
C16 C15 1.382(10) . ?
C54 C55 1.382(9) . ?
C54 C59 1.394(9) . ?
C45 H45 0.9500 . ?
C45 C44 1.374(10) . ?
C55 H55 0.9500 . ?
C55 C56 1.384(9) . ?
C44 H44 0.9500 . ?
C61 H61 0.9500 . ?
C61 C62 1.380(9) . ?
C64 H64 0.9500 . ?
C64 C65 1.374(9) . ?
C64 C63 1.388(10) . ?
C53 H53 0.9500 . ?
C53 C52 1.377(10) . ?
C65 H65 0.9500 . ?
C63 H63 0.9500 . ?
C63 C62 1.382(10) . ?
C13 H13 0.9500 . ?
C13 C14 1.365(11) . ?
C022 H02A 0.9800 . ?
C022 H02B 0.9800 . ?
C022 H02C 0.9800 . ?
C49 H49 0.9500 . ?
C49 C50 1.382(10) . ?
C37 H37 0.9500 . ?
C37 C38 1.362(11) . ?
C38 H38 0.9500 . ?
C38 C39 1.386(11) . ?
C62 H62 0.9500 . ?
C56 H56 0.9500 . ?
C56 C57 1.390(10) . ?
C57 H57 0.9500 . ?
C57 C58 1.377(11) . ?
C59 H59 0.9500 . ?
C59 C58 1.388(10) . ?
C39 H39 0.9500 . ?
C52 H52 0.9500 . ?
C52 C51 1.380(11) . ?
C58 H58 0.9500 . ?
C51 H51 0.9500 . ?
C51 C50 1.366(12) . ?
C14 H14 0.9500 . ?
C14 C15 1.389(11) . ?
C50 H50 0.9500 . ?
C15 H15 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Y1 O4 100.41(14) . . ?
O1 Y1 O8 88.29(15) . . ?
O1 Y1 O2 100.50(14) . . ?
O1 Y1 O3 86.62(14) . . ?
O1 Y1 N2 64.24(14) . . ?
O1 Y1 N3 127.91(14) . . ?
O1 Y1 N4 163.56(15) . . ?
O1 Y1 C24 95.02(15) . . ?
O4 Y1 O8 151.76(14) . . ?
O4 Y1 O2 124.24(13) . . ?
O4 Y1 O3 55.84(13) . . ?
O4 Y1 N2 82.55(14) . . ?
O4 Y1 N3 77.80(14) . . ?
O4 Y1 N4 93.06(15) . . ?
O4 Y1 C24 27.20(14) . . ?
O8 Y1 O3 152.24(14) . . ?
O8 Y1 N2 77.15(15) . . ?
O8 Y1 N3 75.73(14) . . ?
O8 Y1 N4 84.16(15) . . ?
O8 Y1 C24 176.69(14) . . ?
O2 Y1 O8 79.54(14) . . ?
O2 Y1 O3 74.61(14) . . ?
O2 Y1 N2 152.31(14) . . ?
O2 Y1 N3 123.77(14) . . ?
O2 Y1 N4 63.80(14) . . ?
O2 Y1 C24 99.94(15) . . ?
O3 Y1 N2 124.14(15) . . ?
O3 Y1 N3 127.70(14) . . ?
O3 Y1 N4 93.29(15) . . ?
O3 Y1 C24 28.67(14) . . ?
N2 Y1 N3 63.94(15) . . ?
N2 Y1 C24 104.16(15) . . ?
N3 Y1 C24 102.03(15) . . ?
N4 Y1 N2 127.55(15) . . ?
N4 Y1 N3 64.06(15) . . ?
N4 Y1 C24 92.68(15) . . ?
O6 Y2 O3 78.75(13) . . ?
O6 Y2 O9 79.62(14) . . ?
O6 Y2 O5 130.28(14) . . ?
O6 Y2 N7 64.77(14) . . ?
O6 Y2 N9 151.77(15) . . ?
O6 Y2 N8 126.22(14) . . ?
O6 Y2 C24 105.25(14) . . ?
O7 Y2 O6 99.07(14) . . ?
O7 Y2 O3 90.73(14) . . ?
O7 Y2 O9 87.65(14) . . ?
O7 Y2 O5 98.73(14) . . ?
O7 Y2 N7 162.83(15) . . ?
O7 Y2 N9 65.03(15) . . ?
O7 Y2 N8 128.94(15) . . ?
O7 Y2 C24 95.88(14) . . ?
O3 Y2 N7 91.58(15) . . ?
O3 Y2 N9 122.39(14) . . ?
O3 Y2 N8 117.63(14) . . ?
O3 Y2 C24 28.21(14) . . ?
O9 Y2 O3 157.77(14) . . ?
O9 Y2 O5 147.07(14) . . ?
O9 Y2 N7 83.80(14) . . ?
O9 Y2 N9 76.67(15) . . ?
O9 Y2 N8 79.77(14) . . ?
O9 Y2 C24 173.39(15) . . ?
O5 Y2 O3 55.00(13) . . ?
O5 Y2 N7 96.52(14) . . ?
O5 Y2 N9 76.96(14) . . ?
O5 Y2 N8 71.08(14) . . ?
O5 Y2 C24 26.80(14) . . ?
N7 Y2 N9 126.67(15) . . ?
N7 Y2 N8 64.00(15) . . ?
N7 Y2 C24 94.18(15) . . ?
N9 Y2 N8 63.92(15) . . ?
N9 Y2 C24 99.72(15) . . ?
N8 Y2 C24 93.67(15) . . ?
O9 P1 C48 110.2(3) . . ?
O9 P1 C60 112.6(2) . . ?
O9 P1 C54 111.3(3) . . ?
C48 P1 C60 107.0(3) . . ?
C54 P1 C48 110.3(3) . . ?
C54 P1 C60 105.2(3) . . ?
C17 O1 Y1 123.0(3) . . ?
C41 O6 Y2 120.2(4) . . ?
C24 O4 Y1 96.1(3) . . ?
Y1 O8 H8 121.6(16) . . ?
C022 O8 Y1 126.0(3) . . ?
C022 O8 H8 106.9(16) . . ?
C34 O7 Y2 120.8(4) . . ?
C10 O2 Y1 119.1(3) . . ?
Y1 O3 Y2 175.53(19) . . ?
C24 O3 Y1 91.3(3) . . ?
C24 O3 Y2 93.0(3) . . ?
P1 O9 Y2 160.2(2) . . ?
C24 O5 Y2 95.2(3) . . ?
C17 N1 N2 107.9(4) . . ?
N1 N2 Y1 118.9(3) . . ?
C2 N2 Y1 123.2(4) . . ?
C2 N2 N1 117.6(5) . . ?
C34 N10 N9 109.5(5) . . ?
C3 N3 Y1 120.3(3) . . ?
C7 N3 Y1 120.0(4) . . ?
C7 N3 C3 119.3(5) . . ?
C41 N6 N7 108.7(4) . . ?
N5 N4 Y1 118.8(3) . . ?
C8 N4 Y1 124.0(4) . . ?
C8 N4 N5 117.1(5) . . ?
N6 N7 Y2 118.9(3) . . ?
C26 N7 Y2 123.4(4) . . ?
C26 N7 N6 117.6(5) . . ?
C10 N5 N4 108.7(4) . . ?
N10 N9 Y2 117.8(3) . . ?
C32 N9 Y2 123.8(4) . . ?
C32 N9 N10 118.1(5) . . ?
C27 N8 Y2 118.9(4) . . ?
C31 N8 Y2 119.8(4) . . ?
C31 N8 C27 120.2(5) . . ?
C19 C18 C23 118.0(5) . . ?
C19 C18 C17 119.3(5) . . ?
C23 C18 C17 122.5(5) . . ?
Y1 C24 Y2 118.84(18) . . ?
O4 C24 Y1 56.7(3) . . ?
O4 C24 Y2 175.2(4) . . ?
O4 C24 O3 116.7(5) . . ?
O3 C24 Y1 60.1(3) . . ?
O3 C24 Y2 58.8(3) . . ?
O5 C24 Y1 175.9(4) . . ?
O5 C24 Y2 58.0(3) . . ?
O5 C24 O4 126.6(5) . . ?
O5 C24 O3 116.7(5) . . ?
N4 C8 C7 114.5(5) . . ?
N4 C8 C9 123.5(5) . . ?
C7 C8 C9 121.9(5) . . ?
N3 C3 C2 115.9(5) . . ?
N3 C3 C4 121.4(5) . . ?
C4 C3 C2 122.7(5) . . ?
C18 C19 H19 119.3 . . ?
C20 C19 C18 121.4(6) . . ?
C20 C19 H19 119.3 . . ?
N3 C7 C8 116.0(5) . . ?
N3 C7 C6 122.0(5) . . ?
C6 C7 C8 122.0(5) . . ?
C12 C11 C10 121.3(5) . . ?
C16 C11 C10 118.5(5) . . ?
C16 C11 C12 120.2(6) . . ?
O6 C41 N6 127.0(5) . . ?
O6 C41 C42 117.8(5) . . ?
N6 C41 C42 115.1(5) . . ?
N8 C27 C26 115.9(5) . . ?
N8 C27 C28 120.7(5) . . ?
C28 C27 C26 123.3(5) . . ?
C43 C42 C41 118.9(5) . . ?
C43 C42 C47 118.9(6) . . ?
C47 C42 C41 122.1(5) . . ?
C7 C6 H6 120.6 . . ?
C5 C6 C7 118.8(5) . . ?
C5 C6 H6 120.6 . . ?
O2 C10 N5 125.7(5) . . ?
O2 C10 C11 117.7(5) . . ?
N5 C10 C11 116.7(5) . . ?
C42 C43 H43 119.8 . . ?
C42 C43 C44 120.3(6) . . ?
C44 C43 H43 119.8 . . ?
N8 C31 C30 122.2(5) . . ?
N8 C31 C32 116.1(5) . . ?
C30 C31 C32 121.7(5) . . ?
C18 C23 H23 119.7 . . ?
C22 C23 C18 120.5(6) . . ?
C22 C23 H23 119.7 . . ?
C31 C30 H30 121.4 . . ?
C29 C30 C31 117.2(6) . . ?
C29 C30 H30 121.4 . . ?
N2 C2 C3 115.3(5) . . ?
N2 C2 C1 124.4(5) . . ?
C3 C2 C1 120.3(5) . . ?
N7 C26 C27 115.1(5) . . ?
N7 C26 C25 124.6(5) . . ?
C27 C26 C25 120.2(5) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 C23 120.8(6) . . ?
C21 C22 H22 119.6 . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
C26 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C11 C12 H12 120.3 . . ?
C11 C12 C13 119.5(6) . . ?
C13 C12 H12 120.3 . . ?
C3 C4 H4 120.5 . . ?
C5 C4 C3 119.1(5) . . ?
C5 C4 H4 120.5 . . ?
C27 C28 H28 120.6 . . ?
C29 C28 C27 118.7(6) . . ?
C29 C28 H28 120.6 . . ?
O1 C17 N1 125.9(5) . . ?
O1 C17 C18 117.2(5) . . ?
N1 C17 C18 116.9(5) . . ?
O7 C34 N10 126.1(5) . . ?
O7 C34 C35 118.0(5) . . ?
N10 C34 C35 115.9(5) . . ?
C6 C5 C4 119.3(5) . . ?
C6 C5 H5 120.4 . . ?
C4 C5 H5 120.4 . . ?
C22 C21 H21 120.3 . . ?
C22 C21 C20 119.3(6) . . ?
C20 C21 H21 120.3 . . ?
C36 C35 C34 122.0(6) . . ?
C36 C35 C40 118.9(6) . . ?
C40 C35 C34 119.1(6) . . ?
C42 C47 H47 119.7 . . ?
C46 C47 C42 120.6(6) . . ?
C46 C47 H47 119.7 . . ?
C35 C36 H36 119.6 . . ?
C35 C36 C37 120.8(7) . . ?
C37 C36 H36 119.6 . . ?
C30 C29 H29 119.6 . . ?
C28 C29 C30 120.8(6) . . ?
C28 C29 H29 119.6 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C35 C40 H40 119.8 . . ?
C35 C40 C39 120.5(7) . . ?
C39 C40 H40 119.8 . . ?
C19 C20 C21 119.8(6) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 H20 120.1 . . ?
C53 C48 P1 117.7(5) . . ?
C53 C48 C49 118.3(6) . . ?
C49 C48 P1 124.0(5) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
C47 C46 H46 120.0 . . ?
C47 C46 C45 119.9(6) . . ?
C45 C46 H46 120.0 . . ?
C61 C60 P1 122.0(5) . . ?
C65 C60 P1 118.9(5) . . ?
C65 C60 C61 118.9(6) . . ?
C11 C16 H16 120.1 . . ?
C11 C16 C15 119.8(6) . . ?
C15 C16 H16 120.1 . . ?
C55 C54 P1 118.3(4) . . ?
C55 C54 C59 119.5(6) . . ?
C59 C54 P1 122.1(5) . . ?
N9 C32 C31 114.8(5) . . ?
N9 C32 C33 124.3(5) . . ?
C31 C32 C33 120.9(5) . . ?
C46 C45 H45 119.9 . . ?
C44 C45 C46 120.2(6) . . ?
C44 C45 H45 119.9 . . ?
C54 C55 H55 119.6 . . ?
C54 C55 C56 120.7(6) . . ?
C56 C55 H55 119.6 . . ?
C43 C44 H44 120.0 . . ?
C45 C44 C43 120.0(7) . . ?
C45 C44 H44 120.0 . . ?
C60 C61 H61 119.9 . . ?
C62 C61 C60 120.2(6) . . ?
C62 C61 H61 119.9 . . ?
C65 C64 H64 120.1 . . ?
C65 C64 C63 119.9(6) . . ?
C63 C64 H64 120.1 . . ?
C48 C53 H53 119.5 . . ?
C52 C53 C48 120.9(7) . . ?
C52 C53 H53 119.5 . . ?
C60 C65 H65 119.6 . . ?
C64 C65 C60 120.8(6) . . ?
C64 C65 H65 119.6 . . ?
C64 C63 H63 120.0 . . ?
C62 C63 C64 120.0(6) . . ?
C62 C63 H63 120.0 . . ?
C12 C13 H13 119.9 . . ?
C14 C13 C12 120.2(7) . . ?
C14 C13 H13 119.9 . . ?
O8 C022 H02A 109.5 . . ?
O8 C022 H02B 109.5 . . ?
O8 C022 H02C 109.5 . . ?
H02A C022 H02B 109.5 . . ?
H02A C022 H02C 109.5 . . ?
H02B C022 H02C 109.5 . . ?
C48 C49 H49 120.0 . . ?
C50 C49 C48 120.0(7) . . ?
C50 C49 H49 120.0 . . ?
C36 C37 H37 119.9 . . ?
C38 C37 C36 120.2(7) . . ?
C38 C37 H37 119.9 . . ?
C37 C38 H38 119.9 . . ?
C37 C38 C39 120.2(7) . . ?
C39 C38 H38 119.9 . . ?
C61 C62 C63 120.3(6) . . ?
C61 C62 H62 119.9 . . ?
C63 C62 H62 119.9 . . ?
C55 C56 H56 120.3 . . ?
C55 C56 C57 119.5(7) . . ?
C57 C56 H56 120.3 . . ?
C56 C57 H57 119.8 . . ?
C58 C57 C56 120.3(7) . . ?
C58 C57 H57 119.8 . . ?
C54 C59 H59 120.0 . . ?
C58 C59 C54 119.9(6) . . ?
C58 C59 H59 120.0 . . ?
C40 C39 H39 120.3 . . ?
C38 C39 C40 119.4(7) . . ?
C38 C39 H39 120.3 . . ?
C53 C52 H52 120.1 . . ?
C53 C52 C51 119.8(7) . . ?
C51 C52 H52 120.1 . . ?
C57 C58 C59 120.1(7) . . ?
C57 C58 H58 120.0 . . ?
C59 C58 H58 120.0 . . ?
C52 C51 H51 119.8 . . ?
C50 C51 C52 120.4(7) . . ?
C50 C51 H51 119.8 . . ?
C13 C14 H14 120.0 . . ?
C13 C14 C15 120.1(7) . . ?
C15 C14 H14 120.0 . . ?
C49 C50 H50 119.8 . . ?
C51 C50 C49 120.5(7) . . ?
C51 C50 H50 119.8 . . ?
C16 C15 C14 120.2(7) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 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
Y1 O1 C17 N1 3.6(8) . . . . ?
Y1 O1 C17 C18 -173.8(4) . . . . ?
Y1 O4 C24 O3 -3.3(5) . . . . ?
Y1 O4 C24 O5 177.0(5) . . . . ?
Y1 O2 C10 N5 -19.2(7) . . . . ?
Y1 O2 C10 C11 160.3(4) . . . . ?
Y1 O3 C24 Y2 -178.7(2) . . . . ?
Y1 O3 C24 O4 3.2(5) . . . . ?
Y1 O3 C24 O5 -177.1(4) . . . . ?
Y1 N2 C2 C3 -8.0(7) . . . . ?
Y1 N2 C2 C1 169.8(5) . . . . ?
Y1 N3 C3 C2 -12.8(6) . . . . ?
Y1 N3 C3 C4 167.0(4) . . . . ?
Y1 N3 C7 C8 14.4(6) . . . . ?
Y1 N3 C7 C6 -167.5(4) . . . . ?
Y1 N4 N5 C10 12.0(6) . . . . ?
Y1 N4 C8 C7 3.9(7) . . . . ?
Y1 N4 C8 C9 -173.5(4) . . . . ?
Y2 O6 C41 N6 -4.7(7) . . . . ?
Y2 O6 C41 C42 179.4(3) . . . . ?
Y2 O7 C34 N10 -8.9(8) . . . . ?
Y2 O7 C34 C35 170.5(4) . . . . ?
Y2 O3 C24 Y1 178.7(2) . . . . ?
Y2 O3 C24 O4 -178.1(4) . . . . ?
Y2 O3 C24 O5 1.7(5) . . . . ?
Y2 O5 C24 O4 178.0(5) . . . . ?
Y2 O5 C24 O3 -1.7(5) . . . . ?
Y2 N7 C26 C27 -8.1(7) . . . . ?
Y2 N7 C26 C25 175.2(4) . . . . ?
Y2 N9 C32 C31 -3.7(7) . . . . ?
Y2 N9 C32 C33 173.0(4) . . . . ?
Y2 N8 C27 C26 16.1(6) . . . . ?
Y2 N8 C27 C28 -165.5(4) . . . . ?
Y2 N8 C31 C30 165.4(4) . . . . ?
Y2 N8 C31 C32 -14.9(6) . . . . ?
P1 C48 C53 C52 -177.8(5) . . . . ?
P1 C48 C49 C50 179.2(6) . . . . ?
P1 C60 C61 C62 -175.3(5) . . . . ?
P1 C60 C65 C64 175.0(5) . . . . ?
P1 C54 C55 C56 175.9(5) . . . . ?
P1 C54 C59 C58 -176.9(6) . . . . ?
O6 C41 C42 C43 14.2(8) . . . . ?
O6 C41 C42 C47 -163.7(5) . . . . ?
O7 C34 C35 C36 -176.0(6) . . . . ?
O7 C34 C35 C40 3.1(8) . . . . ?
O9 P1 C48 C53 -38.4(6) . . . . ?
O9 P1 C48 C49 141.2(5) . . . . ?
O9 P1 C60 C61 93.6(5) . . . . ?
O9 P1 C60 C65 -81.5(5) . . . . ?
O9 P1 C54 C55 -10.4(6) . . . . ?
O9 P1 C54 C59 166.2(5) . . . . ?
N1 N2 C2 C3 177.7(4) . . . . ?
N1 N2 C2 C1 -4.4(8) . . . . ?
N2 N1 C17 O1 -2.4(8) . . . . ?
N2 N1 C17 C18 175.1(5) . . . . ?
N10 N9 C32 C31 -178.1(5) . . . . ?
N10 N9 C32 C33 -1.4(8) . . . . ?
N10 C34 C35 C36 3.6(8) . . . . ?
N10 C34 C35 C40 -177.4(6) . . . . ?
N3 C3 C2 N2 13.4(7) . . . . ?
N3 C3 C2 C1 -164.5(5) . . . . ?
N3 C3 C4 C5 1.4(8) . . . . ?
N3 C7 C6 C5 -0.4(8) . . . . ?
N6 N7 C26 C27 172.2(5) . . . . ?
N6 N7 C26 C25 -4.5(8) . . . . ?
N6 C41 C42 C43 -162.2(5) . . . . ?
N6 C41 C42 C47 19.9(8) . . . . ?
N4 N5 C10 O2 4.1(8) . . . . ?
N4 N5 C10 C11 -175.5(5) . . . . ?
N4 C8 C7 N3 -11.8(7) . . . . ?
N4 C8 C7 C6 170.1(5) . . . . ?
N7 N6 C41 O6 -0.7(8) . . . . ?
N7 N6 C41 C42 175.3(4) . . . . ?
N5 N4 C8 C7 179.6(5) . . . . ?
N5 N4 C8 C9 2.2(8) . . . . ?
N9 N10 C34 O7 2.0(8) . . . . ?
N9 N10 C34 C35 -177.5(4) . . . . ?
N8 C27 C26 N7 -5.6(7) . . . . ?
N8 C27 C26 C25 171.3(5) . . . . ?
N8 C27 C28 C29 -0.9(9) . . . . ?
N8 C31 C30 C29 0.8(9) . . . . ?
N8 C31 C32 N9 12.0(7) . . . . ?
N8 C31 C32 C33 -164.8(5) . . . . ?
C18 C19 C20 C21 1.2(10) . . . . ?
C18 C23 C22 C21 0.2(10) . . . . ?
C8 N4 N5 C10 -163.9(5) . . . . ?
C8 C7 C6 C5 177.6(5) . . . . ?
C3 N3 C7 C8 -173.8(5) . . . . ?
C3 N3 C7 C6 4.3(8) . . . . ?
C3 C4 C5 C6 2.5(9) . . . . ?
C19 C18 C23 C22 1.2(9) . . . . ?
C19 C18 C17 O1 12.5(8) . . . . ?
C19 C18 C17 N1 -165.2(5) . . . . ?
C7 N3 C3 C2 175.4(5) . . . . ?
C7 N3 C3 C4 -4.8(8) . . . . ?
C7 C6 C5 C4 -3.0(8) . . . . ?
C11 C12 C13 C14 -1.4(11) . . . . ?
C11 C16 C15 C14 -1.0(13) . . . . ?
C41 N6 N7 Y2 5.3(6) . . . . ?
C41 N6 N7 C26 -175.0(5) . . . . ?
C41 C42 C43 C44 -177.8(5) . . . . ?
C41 C42 C47 C46 176.5(6) . . . . ?
C27 N8 C31 C30 -2.9(8) . . . . ?
C27 N8 C31 C32 176.8(5) . . . . ?
C27 C28 C29 C30 -1.2(9) . . . . ?
C42 C43 C44 C45 1.5(10) . . . . ?
C42 C47 C46 C45 0.9(10) . . . . ?
C10 C11 C12 C13 178.1(6) . . . . ?
C10 C11 C16 C15 -177.0(7) . . . . ?
C43 C42 C47 C46 -1.4(9) . . . . ?
C31 N8 C27 C26 -175.4(5) . . . . ?
C31 N8 C27 C28 2.9(8) . . . . ?
C31 C30 C29 C28 1.3(9) . . . . ?
C23 C18 C19 C20 -1.9(9) . . . . ?
C23 C18 C17 O1 -171.0(5) . . . . ?
C23 C18 C17 N1 11.3(8) . . . . ?
C23 C22 C21 C20 -1.0(10) . . . . ?
C30 C31 C32 N9 -168.3(5) . . . . ?
C30 C31 C32 C33 14.9(8) . . . . ?
C2 C3 C4 C5 -178.7(5) . . . . ?
C26 C27 C28 C29 177.4(5) . . . . ?
C22 C21 C20 C19 0.3(10) . . . . ?
C12 C11 C10 O2 153.7(6) . . . . ?
C12 C11 C10 N5 -26.8(8) . . . . ?
C12 C11 C16 C15 0.6(11) . . . . ?
C12 C13 C14 C15 1.0(13) . . . . ?
C4 C3 C2 N2 -166.5(5) . . . . ?
C4 C3 C2 C1 15.6(8) . . . . ?
C28 C27 C26 N7 176.1(5) . . . . ?
C28 C27 C26 C25 -7.0(8) . . . . ?
C17 N1 N2 Y1 0.2(5) . . . . ?
C17 N1 N2 C2 174.7(5) . . . . ?
C17 C18 C19 C20 174.8(6) . . . . ?
C17 C18 C23 C22 -175.4(6) . . . . ?
C34 N10 N9 Y2 5.1(5) . . . . ?
C34 N10 N9 C32 179.8(5) . . . . ?
C34 C35 C36 C37 177.8(6) . . . . ?
C34 C35 C40 C39 -178.2(7) . . . . ?
C35 C36 C37 C38 1.5(11) . . . . ?
C35 C40 C39 C38 -0.6(12) . . . . ?
C47 C42 C43 C44 0.1(9) . . . . ?
C47 C46 C45 C44 0.8(10) . . . . ?
C36 C35 C40 C39 0.9(11) . . . . ?
C36 C37 C38 C39 -1.2(12) . . . . ?
C9 C8 C7 N3 165.6(5) . . . . ?
C9 C8 C7 C6 -12.5(9) . . . . ?
C40 C35 C36 C37 -1.3(10) . . . . ?
C48 P1 O9 Y2 123.0(7) . . . . ?
C48 P1 C60 C61 -27.6(6) . . . . ?
C48 P1 C60 C65 157.2(5) . . . . ?
C48 P1 C54 C55 112.3(5) . . . . ?
C48 P1 C54 C59 -71.1(6) . . . . ?
C48 C53 C52 C51 -1.7(11) . . . . ?
C48 C49 C50 C51 -1.2(11) . . . . ?
C46 C45 C44 C43 -2.0(10) . . . . ?
C60 P1 O9 Y2 3.6(8) . . . . ?
C60 P1 C48 C53 84.3(5) . . . . ?
C60 P1 C48 C49 -96.1(6) . . . . ?
C60 P1 C54 C55 -132.6(5) . . . . ?
C60 P1 C54 C59 44.0(6) . . . . ?
C60 C61 C62 C63 0.9(10) . . . . ?
C16 C11 C10 O2 -28.8(8) . . . . ?
C16 C11 C10 N5 150.7(6) . . . . ?
C16 C11 C12 C13 0.6(10) . . . . ?
C54 P1 O9 Y2 -114.2(7) . . . . ?
C54 P1 C48 C53 -161.8(5) . . . . ?
C54 P1 C48 C49 17.9(6) . . . . ?
C54 P1 C60 C61 -145.0(5) . . . . ?
C54 P1 C60 C65 39.9(5) . . . . ?
C54 C55 C56 C57 1.1(10) . . . . ?
C54 C59 C58 C57 1.1(12) . . . . ?
C32 C31 C30 C29 -178.9(5) . . . . ?
C55 C54 C59 C58 -0.3(10) . . . . ?
C55 C56 C57 C58 -0.3(11) . . . . ?
C61 C60 C65 C64 -0.3(9) . . . . ?
C64 C63 C62 C61 -1.2(11) . . . . ?
C53 C48 C49 C50 -1.1(10) . . . . ?
C53 C52 C51 C50 -0.6(11) . . . . ?
C65 C60 C61 C62 -0.2(9) . . . . ?
C65 C64 C63 C62 0.7(10) . . . . ?
C63 C64 C65 C60 0.0(10) . . . . ?
C13 C14 C15 C16 0.2(14) . . . . ?
C49 C48 C53 C52 2.6(10) . . . . ?
C37 C38 C39 C40 0.8(13) . . . . ?
C56 C57 C58 C59 -0.7(12) . . . . ?
C59 C54 C55 C56 -0.8(10) . . . . ?
C52 C51 C50 C49 2.1(12) . . . . ?

_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_mo_vj12_test_0m
_database_code_depnum_ccdc_archive 'CCDC 2378631'
loop_
_audit_author_name
_audit_author_address
'Vaibhav Singh'
;IISER Tirupati
India
;
_audit_update_record             
;
2024-08-20 deposited with the CCDC.	2025-02-04 downloaded from the CCDC.
;
_audit_creation_date             2024-04-16
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C49 H47 N10 O9 Y2, C F3 O3 S'
_chemical_formula_sum            'C50 H47 F3 N10 O12 S Y2'
_chemical_formula_weight         1246.85
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.9095(11)
_cell_length_b                   28.744(3)
_cell_length_c                   15.0415(16)
_cell_angle_alpha                90
_cell_angle_beta                 108.009(4)
_cell_angle_gamma                90
_cell_volume                     5308.0(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2404
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      22.73
_cell_measurement_theta_min      2.31
_shelx_estimated_absorpt_T_max   0.894
_shelx_estimated_absorpt_T_min   0.856
_exptl_absorpt_coefficient_mu    2.297
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5780
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1036 before and 0.0835 after correction.
The Ratio of minimum to maximum transmission is 0.7756.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic yellowish yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.560
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2536
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1978
_diffrn_reflns_av_unetI/netI     0.1112
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            66465
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.144
_diffrn_reflns_theta_max         25.144
_diffrn_reflns_theta_min         1.955
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_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           1.4
_diffrn_source_power             0.07
_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                6106
_reflns_number_total             9469
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.395
_refine_diff_density_min         -1.822
_refine_diff_density_rms         0.139
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     689
_refine_ls_number_reflns         9469
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.1180
_refine_ls_R_factor_gt           0.0677
_refine_ls_restrained_S_all      1.021
_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)+(0.0955P)²+16.4185P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1666
_refine_ls_wR_factor_ref         0.1959
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 O8-H8
 0.87 with sigma of 0.01
 C48-H8
 1.912663 with sigma of 0.02
 Y1-H8
 2.915918 with sigma of 0.02
2. Uiso/Uaniso restraints and constraints
Uanis(C50) \\sim Ueq: with sigma of 0.015 and sigma for terminal atoms of 0.03
Uanis(S1) = Uanis(O10)
Uanis(F2) = Uanis(C50) = Uanis(F3) = Uanis(C50) = Uanis(F1) = Uanis(C50)
3.a Aromatic/amide H refined with riding coordinates:
 N1(H1), C36(H36), C12(H12), C40(H40), C6(H6), C37(H37), C16(H16), C43(H43),
 C47(H47), C15(H15), C5(H5), C29(H29), C20(H20), C30(H30), C4(H4), C46(H46),
 C19(H19), C28(H28), C13(H13), C23(H23), C45(H45), C22(H22), C39(H39), C14(H14),
  C21(H21), C44(H44), C38(H38)
3.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C33(H33A,H33B,H33C), C25(H25A,H25B,H25C), C48(H48A,H48B,
 H48C), C9(H9A,H9B,H9C), C49(H49A,H49B,H49C)
3.c Idealised tetrahedral OH refined as rotating group:
 O9(H9)
;
_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
Y2 Y 0.15328(5) 0.38685(2) 0.68821(5) 0.01511(19) Uani 1 1 d . . . . .
Y1 Y 0.28025(5) 0.50553(2) 0.91313(5) 0.01408(18) Uani 1 1 d D . . . .
S1 S 0.0624(2) 0.29334(10) 0.3384(2) 0.0582(7) Uani 1 1 d . . . . .
O6 O 0.3376(4) 0.37758(16) 0.7202(4) 0.0189(11) Uani 1 1 d . . . . .
O2 O 0.3800(4) 0.43975(16) 0.9720(3) 0.0163(10) Uani 1 1 d . . . . .
O1 O 0.3767(4) 0.53248(16) 0.8187(4) 0.0185(11) Uani 1 1 d . . . . .
O7 O 0.1324(4) 0.33797(17) 0.7990(4) 0.0219(12) Uani 1 1 d . . . . .
O5 O 0.0367(4) 0.44508(16) 0.7164(4) 0.0201(11) Uani 1 1 d . . . . .
O4 O 0.1006(4) 0.50356(16) 0.8182(3) 0.0177(11) Uani 1 1 d . . . . .
O3 O 0.2126(4) 0.45013(16) 0.7936(4) 0.0188(11) Uani 1 1 d . . . . .
O9 O 0.1619(4) 0.32287(18) 0.5886(4) 0.0247(12) Uani 1 1 d . . . . .
H9 H 0.116261 0.323490 0.534856 0.037 Uiso 1 1 calc R U . . .
O8 O 0.4236(4) 0.54057(17) 1.0263(4) 0.0205(11) Uani 1 1 d D . . . .
H8 H 0.484(3) 0.550(3) 1.0165(19) 0.031 Uiso 1 1 d D U . . .
O10 O 0.0206(6) 0.3176(3) 0.4054(5) 0.0582(7) Uani 1 1 d . . . . .
N9 N -0.0271(5) 0.35066(19) 0.6489(4) 0.0167(13) Uani 1 1 d . . . . .
N1 N 0.3116(5) 0.6065(2) 0.8109(4) 0.0187(13) Uani 1 1 d . . . . .
H1 H 0.308830 0.635601 0.792052 0.022 Uiso 1 1 calc R U . . .
N10 N -0.0473(5) 0.3205(2) 0.7140(4) 0.0189(13) Uani 1 1 d . . . . .
N2 N 0.2560(4) 0.5898(2) 0.8697(4) 0.0166(13) Uani 1 1 d . . . . .
N3 N 0.1779(4) 0.55271(18) 0.9954(4) 0.0147(12) Uani 1 1 d . . . . .
N6 N 0.3455(5) 0.4275(2) 0.6006(4) 0.0204(14) Uani 1 1 d . . . . .
N7 N 0.2333(5) 0.42699(19) 0.5805(4) 0.0181(13) Uani 1 1 d . . . . .
N5 N 0.2657(5) 0.42014(19) 1.0583(4) 0.0183(13) Uani 1 1 d . . . . .
N4 N 0.2284(4) 0.46506(19) 1.0359(4) 0.0169(13) Uani 1 1 d . . . . .
N8 N 0.0256(5) 0.4085(2) 0.5358(4) 0.0187(13) Uani 1 1 d . . . . .
C17 C 0.3702(5) 0.5733(2) 0.7858(5) 0.0140(15) Uani 1 1 d . . . . .
C18 C 0.4259(5) 0.5846(2) 0.7165(5) 0.0168(15) Uani 1 1 d . . . . .
C7 C 0.1318(5) 0.5313(2) 1.0542(5) 0.0177(16) Uani 1 1 d . . . . .
C41 C 0.3894(6) 0.3989(2) 0.6727(5) 0.0188(16) Uani 1 1 d . . . . .
C35 C 0.0279(6) 0.2912(2) 0.8701(5) 0.0167(15) Uani 1 1 d . . . . .
C10 C 0.3420(5) 0.4101(2) 1.0197(5) 0.0164(15) Uani 1 1 d . . . . .
C32 C -0.1056(6) 0.3603(2) 0.5752(5) 0.0203(16) Uani 1 1 d . . . . .
C11 C 0.3879(5) 0.3625(2) 1.0328(5) 0.0175(16) Uani 1 1 d . . . . .
C42 C 0.5081(6) 0.3908(3) 0.6966(5) 0.0229(17) Uani 1 1 d . . . . .
C36 C -0.0728(6) 0.2710(2) 0.8662(6) 0.0195(16) Uani 1 1 d . . . . .
H36 H -0.133079 0.272834 0.810752 0.023 Uiso 1 1 calc R U . . .
C34 C 0.0404(6) 0.3181(2) 0.7888(5) 0.0169(15) Uani 1 1 d . . . . .
C12 C 0.3724(6) 0.3338(3) 1.1032(6) 0.0237(17) Uani 1 1 d . . . . .
H12 H 0.334143 0.345158 1.143508 0.028 Uiso 1 1 calc R U . . .
C40 C 0.1149(6) 0.2881(3) 0.9522(6) 0.0247(18) Uani 1 1 d . . . . .
H40 H 0.183285 0.301300 0.954900 0.030 Uiso 1 1 calc R U . . .
C6 C 0.0543(6) 0.5532(2) 1.0868(6) 0.0220(17) Uani 1 1 d . . . . .
H6 H 0.023810 0.537813 1.128681 0.026 Uiso 1 1 calc R U . . .
C37 C -0.0827(6) 0.2484(3) 0.9445(6) 0.0269(19) Uani 1 1 d . . . . .
H37 H -0.150088 0.234176 0.941833 0.032 Uiso 1 1 calc R U . . .
C16 C 0.4447(6) 0.3462(3) 0.9752(6) 0.0272(18) Uani 1 1 d . . . . .
H16 H 0.455606 0.365745 0.928010 0.033 Uiso 1 1 calc R U . . .
C24 C 0.1131(6) 0.4662(2) 0.7748(5) 0.0173(15) Uani 1 1 d . . . . .
C26 C 0.1748(6) 0.4480(2) 0.5058(5) 0.0194(16) Uani 1 1 d . . . . .
C43 C 0.5526(6) 0.3523(3) 0.7505(6) 0.0280(19) Uani 1 1 d . . . . .
H43 H 0.506035 0.331333 0.768817 0.034 Uiso 1 1 calc R U . . .
C47 C 0.5763(6) 0.4214(3) 0.6701(6) 0.0241(17) Uani 1 1 d . . . . .
H47 H 0.546829 0.447748 0.632602 0.029 Uiso 1 1 calc R U . . .
C2 C 0.2101(6) 0.6192(2) 0.9106(5) 0.0189(16) Uani 1 1 d . . . . .
C15 C 0.4861(7) 0.3009(3) 0.9859(6) 0.030(2) Uani 1 1 d . . . . .
H15 H 0.524485 0.289430 0.945826 0.036 Uiso 1 1 calc R U . . .
C5 C 0.0227(6) 0.5984(2) 1.0563(6) 0.0230(17) Uani 1 1 d . . . . .
H5 H -0.033240 0.613438 1.074358 0.028 Uiso 1 1 calc R U . . .
C29 C -0.1279(7) 0.4485(3) 0.3847(6) 0.034(2) Uani 1 1 d . . . . .
H29 H -0.180629 0.463588 0.334542 0.041 Uiso 1 1 calc R U . . .
C8 C 0.1690(5) 0.4830(2) 1.0819(5) 0.0167(15) Uani 1 1 d . . . . .
C1 C 0.2146(6) 0.6708(2) 0.9039(6) 0.0248(18) Uani 1 1 d . . . . .
H1A H 0.281671 0.679831 0.890890 0.037 Uiso 1 1 calc R U . . .
H1B H 0.213725 0.684698 0.963181 0.037 Uiso 1 1 calc R U . . .
H1C H 0.151451 0.681781 0.853355 0.037 Uiso 1 1 calc R U . . .
C20 C 0.5030(7) 0.5579(3) 0.6001(6) 0.0292(19) Uani 1 1 d . . . . .
H20 H 0.520522 0.533136 0.565448 0.035 Uiso 1 1 calc R U . . .
C30 C -0.1596(7) 0.4151(3) 0.4380(6) 0.0297(19) Uani 1 1 d . . . . .
H30 H -0.233654 0.405827 0.423062 0.036 Uiso 1 1 calc R U . . .
C33 C -0.2177(6) 0.3388(3) 0.5483(6) 0.0272(18) Uani 1 1 d . . . . .
H33A H -0.271142 0.362581 0.550914 0.041 Uiso 1 1 calc R U . . .
H33B H -0.218703 0.313616 0.591893 0.041 Uiso 1 1 calc R U . . .
H33C H -0.235973 0.326365 0.484707 0.041 Uiso 1 1 calc R U . . .
C4 C 0.0728(6) 0.6212(2) 1.0000(5) 0.0195(16) Uani 1 1 d . . . . .
H4 H 0.054869 0.652535 0.981453 0.023 Uiso 1 1 calc R U . . .
C46 C 0.6886(6) 0.4134(3) 0.6989(6) 0.031(2) Uani 1 1 d . . . . .
H46 H 0.735156 0.434562 0.681113 0.037 Uiso 1 1 calc R U . . .
C19 C 0.4545(6) 0.5484(3) 0.6686(6) 0.0237(17) Uani 1 1 d . . . . .
H19 H 0.441133 0.517134 0.682421 0.028 Uiso 1 1 calc R U . . .
C28 C -0.0179(7) 0.4597(3) 0.4057(6) 0.0288(19) Uani 1 1 d . . . . .
H28 H 0.005115 0.481371 0.367848 0.035 Uiso 1 1 calc R U . . .
C13 C 0.4135(6) 0.2888(3) 1.1135(6) 0.0246(17) Uani 1 1 d . . . . .
H13 H 0.402145 0.268967 1.160189 0.030 Uiso 1 1 calc R U . . .
C23 C 0.4483(6) 0.6302(3) 0.6975(6) 0.0248(18) Uani 1 1 d . . . . .
H23 H 0.428985 0.655209 0.730659 0.030 Uiso 1 1 calc R U . . .
C3 C 0.1503(5) 0.5971(2) 0.9710(5) 0.0148(15) Uani 1 1 d . . . . .
C31 C -0.0792(6) 0.3954(2) 0.5148(5) 0.0193(16) Uani 1 1 d . . . . .
C45 C 0.7321(7) 0.3757(3) 0.7520(6) 0.033(2) Uani 1 1 d . . . . .
H45 H 0.808667 0.370885 0.771415 0.040 Uiso 1 1 calc R U . . .
C22 C 0.4984(7) 0.6393(3) 0.6308(6) 0.031(2) Uani 1 1 d . . . . .
H22 H 0.514047 0.670453 0.618273 0.037 Uiso 1 1 calc R U . . .
C27 C 0.0569(6) 0.4396(3) 0.4807(5) 0.0225(17) Uani 1 1 d . . . . .
C25 C 0.2219(7) 0.4773(3) 0.4454(6) 0.0285(19) Uani 1 1 d . . . . .
H25A H 0.296715 0.486041 0.480713 0.043 Uiso 1 1 calc R U . . .
H25B H 0.177748 0.505386 0.426245 0.043 Uiso 1 1 calc R U . . .
H25C H 0.222176 0.459504 0.389893 0.043 Uiso 1 1 calc R U . . .
C39 C 0.1023(7) 0.2660(3) 1.0302(6) 0.0277(18) Uani 1 1 d . . . . .
H39 H 0.161709 0.264480 1.086348 0.033 Uiso 1 1 calc R U . . .
C14 C 0.4706(7) 0.2728(3) 1.0560(6) 0.033(2) Uani 1 1 d . . . . .
H14 H 0.499824 0.242180 1.064266 0.039 Uiso 1 1 calc R U . . .
C48 C 0.4339(6) 0.5442(3) 1.1223(5) 0.0263(18) Uani 1 1 d D . . . .
H48A H 0.383015 0.567721 1.131106 0.039 Uiso 1 1 calc R U . . .
H48B H 0.508620 0.553327 1.157177 0.039 Uiso 1 1 calc R U . . .
H48C H 0.417400 0.514082 1.145308 0.039 Uiso 1 1 calc R U . . .
C21 C 0.5257(7) 0.6032(3) 0.5822(6) 0.033(2) Uani 1 1 d . . . . .
H21 H 0.560362 0.609490 0.536186 0.040 Uiso 1 1 calc R U . . .
C44 C 0.6646(6) 0.3438(3) 0.7782(6) 0.035(2) Uani 1 1 d . . . . .
H44 H 0.694337 0.317018 0.814078 0.042 Uiso 1 1 calc R U . . .
C9 C 0.1405(7) 0.4589(3) 1.1590(6) 0.0258(18) Uani 1 1 d . . . . .
H9A H 0.162579 0.426218 1.161198 0.039 Uiso 1 1 calc R U . . .
H9B H 0.061686 0.460776 1.147739 0.039 Uiso 1 1 calc R U . . .
H9C H 0.178530 0.473952 1.218623 0.039 Uiso 1 1 calc R U . . .
C49 C 0.2568(7) 0.2985(3) 0.5855(7) 0.039(2) Uani 1 1 d . . . . .
H49A H 0.235390 0.269232 0.551385 0.058 Uiso 1 1 calc R U . . .
H49B H 0.303001 0.291876 0.649338 0.058 Uiso 1 1 calc R U . . .
H49C H 0.297219 0.317685 0.553649 0.058 Uiso 1 1 calc R U . . .
O12 O -0.0200(8) 0.2748(4) 0.2577(7) 0.100(3) Uani 1 1 d . . . . .
C38 C 0.0032(7) 0.2459(3) 1.0265(6) 0.030(2) Uani 1 1 d . . . . .
H38 H -0.005423 0.230723 1.079817 0.036 Uiso 1 1 calc R U . . .
O11 O 0.1536(7) 0.2625(3) 0.3756(8) 0.089(3) Uani 1 1 d . . . . .
F1 F 0.1935(9) 0.3644(3) 0.3610(8) 0.126(2) Uani 1 1 d . . . . .
F2 F 0.0393(9) 0.3738(4) 0.2553(8) 0.126(2) Uani 1 1 d . . . . .
F3 F 0.1648(9) 0.3304(3) 0.2309(8) 0.126(2) Uani 1 1 d . . . . .
C50 C 0.1105(19) 0.3396(7) 0.2962(16) 0.126(2) Uani 1 1 d . 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
Y2 O6 2.293(5) . ?
Y2 O7 2.258(5) . ?
Y2 O5 2.375(5) . ?
Y2 O3 2.378(5) . ?
Y2 O9 2.396(5) . ?
Y2 N9 2.450(6) . ?
Y2 N7 2.461(6) . ?
Y2 N8 2.454(6) . ?
Y2 C24 2.755(7) . ?
Y1 O2 2.305(5) . ?
Y1 O1 2.294(5) . ?
Y1 O4 2.318(5) . ?
Y1 O3 2.358(5) . ?
Y1 O8 2.321(5) . ?
Y1 N2 2.503(6) . ?
Y1 N3 2.476(5) . ?
Y1 N4 2.444(6) . ?
Y1 C24 2.736(7) . ?
S1 O10 1.460(8) . ?
S1 O12 1.445(9) . ?
S1 O11 1.441(8) . ?
S1 C50 1.673(19) . ?
O6 C41 1.276(8) . ?
O2 C10 1.304(8) . ?
O1 C17 1.267(8) . ?
O7 C34 1.285(8) . ?
O5 C24 1.256(9) . ?
O4 C24 1.291(8) . ?
O3 C24 1.311(8) . ?
O9 H9 0.8400 . ?
O9 C49 1.424(9) . ?
O8 H8 0.875(9) . ?
O8 C48 1.413(9) . ?
N9 N10 1.392(8) . ?
N9 C32 1.280(10) . ?
N1 H1 0.8800 . ?
N1 N2 1.387(8) . ?
N1 C17 1.341(9) . ?
N10 C34 1.328(10) . ?
N2 C2 1.291(9) . ?
N3 C7 1.357(9) . ?
N3 C3 1.346(8) . ?
N6 N7 1.384(8) . ?
N6 C41 1.339(10) . ?
N7 C26 1.294(9) . ?
N5 N4 1.383(8) . ?
N5 C10 1.320(9) . ?
N4 C8 1.289(9) . ?
N8 C31 1.344(9) . ?
N8 C27 1.363(9) . ?
C17 C18 1.473(9) . ?
C18 C19 1.381(10) . ?
C18 C23 1.391(10) . ?
C7 C6 1.393(9) . ?
C7 C8 1.484(10) . ?
C41 C42 1.480(10) . ?
C35 C36 1.410(9) . ?
C35 C34 1.497(10) . ?
C35 C40 1.391(11) . ?
C10 C11 1.480(10) . ?
C32 C33 1.508(10) . ?
C32 C31 1.468(10) . ?
C11 C12 1.404(10) . ?
C11 C16 1.379(10) . ?
C42 C43 1.387(11) . ?
C42 C47 1.388(10) . ?
C36 H36 0.9500 . ?
C36 C37 1.385(11) . ?
C12 H12 0.9500 . ?
C12 C13 1.391(10) . ?
C40 H40 0.9500 . ?
C40 C39 1.388(11) . ?
C6 H6 0.9500 . ?
C6 C5 1.396(10) . ?
C37 H37 0.9500 . ?
C37 C38 1.382(12) . ?
C16 H16 0.9500 . ?
C16 C15 1.398(11) . ?
C26 C27 1.470(10) . ?
C26 C25 1.497(10) . ?
C43 H43 0.9500 . ?
C43 C44 1.397(11) . ?
C47 H47 0.9500 . ?
C47 C46 1.398(11) . ?
C2 C1 1.489(10) . ?
C2 C3 1.502(9) . ?
C15 H15 0.9500 . ?
C15 C14 1.390(12) . ?
C5 H5 0.9500 . ?
C5 C4 1.380(10) . ?
C29 H29 0.9500 . ?
C29 C30 1.391(11) . ?
C29 C28 1.394(11) . ?
C8 C9 1.491(10) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C20 H20 0.9500 . ?
C20 C19 1.388(11) . ?
C20 C21 1.379(12) . ?
C30 H30 0.9500 . ?
C30 C31 1.411(11) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C4 H4 0.9500 . ?
C4 C3 1.392(9) . ?
C46 H46 0.9500 . ?
C46 C45 1.361(12) . ?
C19 H19 0.9500 . ?
C28 H28 0.9500 . ?
C28 C27 1.367(11) . ?
C13 H13 0.9500 . ?
C13 C14 1.378(11) . ?
C23 H23 0.9500 . ?
C23 C22 1.376(11) . ?
C45 H45 0.9500 . ?
C45 C44 1.403(12) . ?
C22 H22 0.9500 . ?
C22 C21 1.377(12) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C39 H39 0.9500 . ?
C39 C38 1.387(11) . ?
C14 H14 0.9500 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C21 H21 0.9500 . ?
C44 H44 0.9500 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C38 H38 0.9500 . ?
F1 C50 1.40(2) . ?
F2 C50 1.35(2) . ?
F3 C50 1.40(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O6 Y2 O5 135.90(17) . . ?
O6 Y2 O3 81.35(16) . . ?
O6 Y2 O9 78.25(18) . . ?
O6 Y2 N9 148.07(18) . . ?
O6 Y2 N7 64.70(19) . . ?
O6 Y2 N8 125.40(18) . . ?
O6 Y2 C24 109.38(19) . . ?
O7 Y2 O6 97.22(17) . . ?
O7 Y2 O5 94.59(17) . . ?
O7 Y2 O3 94.09(18) . . ?
O7 Y2 O9 91.33(19) . . ?
O7 Y2 N9 65.97(19) . . ?
O7 Y2 N7 161.31(19) . . ?
O7 Y2 N8 130.38(19) . . ?
O7 Y2 C24 94.80(19) . . ?
O5 Y2 O3 55.47(16) . . ?
O5 Y2 O9 143.80(18) . . ?
O5 Y2 N9 74.63(17) . . ?
O5 Y2 N7 101.84(18) . . ?
O5 Y2 N8 73.06(19) . . ?
O5 Y2 C24 27.06(18) . . ?
O3 Y2 O9 159.39(16) . . ?
O3 Y2 N9 124.87(17) . . ?
O3 Y2 N7 88.04(18) . . ?
O3 Y2 N8 114.44(18) . . ?
O3 Y2 C24 28.40(18) . . ?
O9 Y2 N9 75.38(18) . . ?
O9 Y2 N7 80.69(18) . . ?
O9 Y2 N8 76.0(2) . . ?
O9 Y2 C24 169.5(2) . . ?
N9 Y2 N7 127.0(2) . . ?
N9 Y2 N8 64.42(19) . . ?
N9 Y2 C24 99.32(19) . . ?
N7 Y2 C24 95.83(19) . . ?
N8 Y2 N7 64.2(2) . . ?
N8 Y2 C24 93.5(2) . . ?
O2 Y1 O4 123.37(16) . . ?
O2 Y1 O3 76.70(17) . . ?
O2 Y1 O8 81.40(17) . . ?
O2 Y1 N2 154.72(17) . . ?
O2 Y1 N3 125.36(18) . . ?
O2 Y1 N4 64.55(17) . . ?
O2 Y1 C24 99.72(19) . . ?
O1 Y1 O2 99.73(16) . . ?
O1 Y1 O4 104.97(17) . . ?
O1 Y1 O3 84.25(17) . . ?
O1 Y1 O8 81.11(17) . . ?
O1 Y1 N2 63.89(17) . . ?
O1 Y1 N3 126.91(17) . . ?
O1 Y1 N4 163.00(18) . . ?
O1 Y1 C24 96.89(19) . . ?
O4 Y1 O3 56.61(16) . . ?
O4 Y1 O8 151.79(17) . . ?
O4 Y1 N2 80.92(18) . . ?
O4 Y1 N3 74.57(18) . . ?
O4 Y1 N4 89.89(18) . . ?
O4 Y1 C24 28.08(18) . . ?
O3 Y1 N2 117.88(19) . . ?
O3 Y1 N3 128.46(17) . . ?
O3 Y1 N4 97.53(18) . . ?
O3 Y1 C24 28.63(18) . . ?
O8 Y1 O3 151.11(16) . . ?
O8 Y1 N2 77.21(19) . . ?
O8 Y1 N3 79.84(18) . . ?
O8 Y1 N4 89.71(19) . . ?
O8 Y1 C24 177.86(19) . . ?
N2 Y1 C24 101.3(2) . . ?
N3 Y1 N2 63.71(18) . . ?
N3 Y1 C24 100.9(2) . . ?
N4 Y1 N2 128.05(18) . . ?
N4 Y1 N3 64.54(18) . . ?
N4 Y1 C24 92.4(2) . . ?
O10 S1 C50 98.2(8) . . ?
O12 S1 O10 114.9(6) . . ?
O12 S1 C50 103.7(9) . . ?
O11 S1 O10 117.2(6) . . ?
O11 S1 O12 113.6(6) . . ?
O11 S1 C50 106.4(9) . . ?
C41 O6 Y2 121.0(4) . . ?
C10 O2 Y1 119.1(4) . . ?
C17 O1 Y1 124.8(4) . . ?
C34 O7 Y2 120.4(5) . . ?
C24 O5 Y2 93.6(4) . . ?
C24 O4 Y1 94.3(4) . . ?
Y1 O3 Y2 172.6(2) . . ?
C24 O3 Y2 92.0(4) . . ?
C24 O3 Y1 91.9(4) . . ?
Y2 O9 H9 115.5 . . ?
C49 O9 Y2 127.2(5) . . ?
C49 O9 H9 109.5 . . ?
Y1 O8 H8 123.7(15) . . ?
C48 O8 Y1 125.7(4) . . ?
C48 O8 H8 110.0(16) . . ?
N10 N9 Y2 117.7(4) . . ?
C32 N9 Y2 123.8(5) . . ?
C32 N9 N10 118.3(6) . . ?
N2 N1 H1 123.8 . . ?
C17 N1 H1 123.8 . . ?
C17 N1 N2 112.4(5) . . ?
C34 N10 N9 109.4(6) . . ?
N1 N2 Y1 117.0(4) . . ?
C2 N2 Y1 123.2(5) . . ?
C2 N2 N1 118.8(6) . . ?
C7 N3 Y1 119.1(4) . . ?
C3 N3 Y1 121.4(4) . . ?
C3 N3 C7 118.4(6) . . ?
C41 N6 N7 108.8(5) . . ?
N6 N7 Y2 119.0(4) . . ?
C26 N7 Y2 122.6(5) . . ?
C26 N7 N6 118.3(6) . . ?
C10 N5 N4 110.3(6) . . ?
N5 N4 Y1 118.2(4) . . ?
C8 N4 Y1 124.2(5) . . ?
C8 N4 N5 117.6(6) . . ?
C31 N8 Y2 119.1(5) . . ?
C31 N8 C27 120.4(6) . . ?
C27 N8 Y2 119.6(5) . . ?
O1 C17 N1 121.6(6) . . ?
O1 C17 C18 119.5(6) . . ?
N1 C17 C18 118.9(6) . . ?
C19 C18 C17 118.1(6) . . ?
C19 C18 C23 119.8(7) . . ?
C23 C18 C17 122.1(6) . . ?
N3 C7 C6 122.0(6) . . ?
N3 C7 C8 116.0(6) . . ?
C6 C7 C8 122.0(6) . . ?
O6 C41 N6 125.8(6) . . ?
O6 C41 C42 118.0(7) . . ?
N6 C41 C42 116.2(6) . . ?
C36 C35 C34 120.6(7) . . ?
C40 C35 C36 119.5(7) . . ?
C40 C35 C34 119.8(6) . . ?
O2 C10 N5 124.0(6) . . ?
O2 C10 C11 118.3(6) . . ?
N5 C10 C11 117.8(6) . . ?
N9 C32 C33 125.5(7) . . ?
N9 C32 C31 114.3(6) . . ?
C31 C32 C33 120.2(7) . . ?
C12 C11 C10 119.9(6) . . ?
C16 C11 C10 120.0(7) . . ?
C16 C11 C12 120.1(7) . . ?
C43 C42 C41 118.6(7) . . ?
C43 C42 C47 119.3(7) . . ?
C47 C42 C41 122.1(7) . . ?
C35 C36 H36 120.5 . . ?
C37 C36 C35 119.0(7) . . ?
C37 C36 H36 120.5 . . ?
O7 C34 N10 126.4(6) . . ?
O7 C34 C35 117.5(6) . . ?
N10 C34 C35 116.1(6) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 C11 119.5(7) . . ?
C13 C12 H12 120.2 . . ?
C35 C40 H40 119.8 . . ?
C39 C40 C35 120.4(7) . . ?
C39 C40 H40 119.8 . . ?
C7 C6 H6 120.8 . . ?
C7 C6 C5 118.4(7) . . ?
C5 C6 H6 120.8 . . ?
C36 C37 H37 119.2 . . ?
C38 C37 C36 121.5(7) . . ?
C38 C37 H37 119.2 . . ?
C11 C16 H16 119.9 . . ?
C11 C16 C15 120.3(8) . . ?
C15 C16 H16 119.9 . . ?
Y1 C24 Y2 118.8(2) . . ?
O5 C24 Y2 59.3(3) . . ?
O5 C24 Y1 174.6(5) . . ?
O5 C24 O4 124.2(6) . . ?
O5 C24 O3 119.0(6) . . ?
O4 C24 Y2 176.5(5) . . ?
O4 C24 Y1 57.7(3) . . ?
O4 C24 O3 116.8(6) . . ?
O3 C24 Y2 59.6(3) . . ?
O3 C24 Y1 59.5(3) . . ?
N7 C26 C27 115.2(6) . . ?
N7 C26 C25 123.4(7) . . ?
C27 C26 C25 121.3(7) . . ?
C42 C43 H43 119.4 . . ?
C42 C43 C44 121.2(7) . . ?
C44 C43 H43 119.4 . . ?
C42 C47 H47 120.1 . . ?
C42 C47 C46 119.7(8) . . ?
C46 C47 H47 120.1 . . ?
N2 C2 C1 125.9(6) . . ?
N2 C2 C3 114.2(6) . . ?
C1 C2 C3 119.9(6) . . ?
C16 C15 H15 120.4 . . ?
C14 C15 C16 119.3(8) . . ?
C14 C15 H15 120.4 . . ?
C6 C5 H5 120.1 . . ?
C4 C5 C6 119.9(6) . . ?
C4 C5 H5 120.1 . . ?
C30 C29 H29 120.3 . . ?
C30 C29 C28 119.3(8) . . ?
C28 C29 H29 120.3 . . ?
N4 C8 C7 114.7(6) . . ?
N4 C8 C9 124.2(6) . . ?
C7 C8 C9 121.0(6) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
C21 C20 C19 120.2(8) . . ?
C29 C30 H30 120.8 . . ?
C29 C30 C31 118.4(7) . . ?
C31 C30 H30 120.8 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C5 C4 H4 120.8 . . ?
C5 C4 C3 118.3(6) . . ?
C3 C4 H4 120.8 . . ?
C47 C46 H46 119.5 . . ?
C45 C46 C47 120.9(8) . . ?
C45 C46 H46 119.5 . . ?
C18 C19 C20 119.6(7) . . ?
C18 C19 H19 120.2 . . ?
C20 C19 H19 120.2 . . ?
C29 C28 H28 120.0 . . ?
C27 C28 C29 119.9(7) . . ?
C27 C28 H28 120.0 . . ?
C12 C13 H13 120.0 . . ?
C14 C13 C12 120.0(8) . . ?
C14 C13 H13 120.0 . . ?
C18 C23 H23 119.9 . . ?
C22 C23 C18 120.2(7) . . ?
C22 C23 H23 119.9 . . ?
N3 C3 C2 115.0(6) . . ?
N3 C3 C4 122.8(6) . . ?
C4 C3 C2 122.2(6) . . ?
N8 C31 C32 117.1(6) . . ?
N8 C31 C30 120.9(7) . . ?
C30 C31 C32 122.0(7) . . ?
C46 C45 H45 119.8 . . ?
C46 C45 C44 120.4(8) . . ?
C44 C45 H45 119.8 . . ?
C23 C22 H22 120.0 . . ?
C23 C22 C21 120.0(8) . . ?
C21 C22 H22 120.0 . . ?
N8 C27 C26 115.5(7) . . ?
N8 C27 C28 120.9(7) . . ?
C28 C27 C26 123.6(7) . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
C26 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C40 C39 H39 119.9 . . ?
C38 C39 C40 120.2(8) . . ?
C38 C39 H39 119.9 . . ?
C15 C14 H14 119.6 . . ?
C13 C14 C15 120.8(7) . . ?
C13 C14 H14 119.6 . . ?
O8 C48 H48A 109.5 . . ?
O8 C48 H48B 109.5 . . ?
O8 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C20 C21 H21 119.9 . . ?
C22 C21 C20 120.2(7) . . ?
C22 C21 H21 119.9 . . ?
C43 C44 C45 118.5(8) . . ?
C43 C44 H44 120.7 . . ?
C45 C44 H44 120.7 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O9 C49 H49A 109.5 . . ?
O9 C49 H49B 109.5 . . ?
O9 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C37 C38 C39 119.4(7) . . ?
C37 C38 H38 120.3 . . ?
C39 C38 H38 120.3 . . ?
F1 C50 S1 115.7(16) . . ?
F2 C50 S1 118.0(15) . . ?
F2 C50 F1 102.3(15) . . ?
F2 C50 F3 103.6(17) . . ?
F3 C50 S1 116.2(14) . . ?
F3 C50 F1 98.3(14) . . ?

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
Y2 O6 C41 N6 -1.2(10) . . . . ?
Y2 O6 C41 C42 -179.3(5) . . . . ?
Y2 O7 C34 N10 5.1(9) . . . . ?
Y2 O7 C34 C35 -172.2(4) . . . . ?
Y2 O5 C24 O4 -179.9(6) . . . . ?
Y2 O5 C24 O3 0.4(7) . . . . ?
Y2 O3 C24 Y1 173.7(3) . . . . ?
Y2 O3 C24 O5 -0.4(7) . . . . ?
Y2 O3 C24 O4 179.9(5) . . . . ?
Y2 N9 N10 C34 1.0(7) . . . . ?
Y2 N9 C32 C33 179.9(5) . . . . ?
Y2 N9 C32 C31 -0.1(9) . . . . ?
Y2 N7 C26 C27 -10.1(9) . . . . ?
Y2 N7 C26 C25 172.6(5) . . . . ?
Y2 N8 C31 C32 -13.4(8) . . . . ?
Y2 N8 C31 C30 166.2(6) . . . . ?
Y2 N8 C27 C26 16.0(8) . . . . ?
Y2 N8 C27 C28 -166.0(6) . . . . ?
Y1 O2 C10 N5 -18.7(9) . . . . ?
Y1 O2 C10 C11 162.2(5) . . . . ?
Y1 O1 C17 N1 6.1(9) . . . . ?
Y1 O1 C17 C18 -172.3(5) . . . . ?
Y1 O4 C24 O5 174.0(6) . . . . ?
Y1 O4 C24 O3 -6.3(6) . . . . ?
Y1 O3 C24 Y2 -173.7(3) . . . . ?
Y1 O3 C24 O5 -174.1(6) . . . . ?
Y1 O3 C24 O4 6.2(6) . . . . ?
Y1 N2 C2 C1 165.5(6) . . . . ?
Y1 N2 C2 C3 -13.1(9) . . . . ?
Y1 N3 C7 C6 -165.8(6) . . . . ?
Y1 N3 C7 C8 14.3(8) . . . . ?
Y1 N3 C3 C2 -15.6(8) . . . . ?
Y1 N3 C3 C4 164.9(6) . . . . ?
Y1 N4 C8 C7 0.6(9) . . . . ?
Y1 N4 C8 C9 -177.8(6) . . . . ?
O6 C41 C42 C43 16.9(10) . . . . ?
O6 C41 C42 C47 -160.4(7) . . . . ?
O2 C10 C11 C12 162.6(7) . . . . ?
O2 C10 C11 C16 -18.3(10) . . . . ?
O1 C17 C18 C19 19.5(10) . . . . ?
O1 C17 C18 C23 -161.5(7) . . . . ?
O10 S1 C50 F1 62.0(16) . . . . ?
O10 S1 C50 F2 -59.5(17) . . . . ?
O10 S1 C50 F3 176.5(16) . . . . ?
N9 N10 C34 O7 -3.9(9) . . . . ?
N9 N10 C34 C35 173.4(5) . . . . ?
N9 C32 C31 N8 8.8(10) . . . . ?
N9 C32 C31 C30 -170.8(7) . . . . ?
N1 N2 C2 C1 -2.6(11) . . . . ?
N1 N2 C2 C3 178.8(6) . . . . ?
N1 C17 C18 C19 -158.9(7) . . . . ?
N1 C17 C18 C23 20.1(11) . . . . ?
N10 N9 C32 C33 -5.1(11) . . . . ?
N10 N9 C32 C31 175.0(6) . . . . ?
N2 N1 C17 O1 -4.0(10) . . . . ?
N2 N1 C17 C18 174.4(6) . . . . ?
N2 C2 C3 N3 18.2(9) . . . . ?
N2 C2 C3 C4 -162.3(7) . . . . ?
N3 C7 C6 C5 1.0(11) . . . . ?
N3 C7 C8 N4 -9.8(9) . . . . ?
N3 C7 C8 C9 168.7(7) . . . . ?
N6 N7 C26 C27 170.3(6) . . . . ?
N6 N7 C26 C25 -7.0(10) . . . . ?
N6 C41 C42 C43 -161.4(7) . . . . ?
N6 C41 C42 C47 21.3(10) . . . . ?
N7 N6 C41 O6 -5.2(10) . . . . ?
N7 N6 C41 C42 172.9(6) . . . . ?
N7 C26 C27 N8 -4.0(10) . . . . ?
N7 C26 C27 C28 178.1(7) . . . . ?
N5 N4 C8 C7 180.0(6) . . . . ?
N5 N4 C8 C9 1.6(11) . . . . ?
N5 C10 C11 C12 -16.5(10) . . . . ?
N5 C10 C11 C16 162.6(7) . . . . ?
N4 N5 C10 O2 3.6(10) . . . . ?
N4 N5 C10 C11 -177.3(6) . . . . ?
C17 N1 N2 Y1 0.6(7) . . . . ?
C17 N1 N2 C2 169.4(7) . . . . ?
C17 C18 C19 C20 177.4(7) . . . . ?
C17 C18 C23 C22 -178.6(7) . . . . ?
C18 C23 C22 C21 0.5(13) . . . . ?
C7 N3 C3 C2 176.4(6) . . . . ?
C7 N3 C3 C4 -3.2(11) . . . . ?
C7 C6 C5 C4 -3.9(12) . . . . ?
C41 N6 N7 Y2 8.7(7) . . . . ?
C41 N6 N7 C26 -171.7(6) . . . . ?
C41 C42 C43 C44 -177.5(8) . . . . ?
C41 C42 C47 C46 176.5(7) . . . . ?
C35 C36 C37 C38 1.2(11) . . . . ?
C35 C40 C39 C38 1.1(11) . . . . ?
C10 N5 N4 Y1 12.1(7) . . . . ?
C10 N5 N4 C8 -167.4(7) . . . . ?
C10 C11 C12 C13 178.4(7) . . . . ?
C10 C11 C16 C15 -178.6(7) . . . . ?
C32 N9 N10 C34 -174.4(6) . . . . ?
C11 C12 C13 C14 1.2(12) . . . . ?
C11 C16 C15 C14 -0.7(13) . . . . ?
C42 C43 C44 C45 1.3(13) . . . . ?
C42 C47 C46 C45 0.5(12) . . . . ?
C36 C35 C34 O7 175.9(6) . . . . ?
C36 C35 C34 N10 -1.6(9) . . . . ?
C36 C35 C40 C39 -0.9(11) . . . . ?
C36 C37 C38 C39 -1.0(12) . . . . ?
C34 C35 C36 C37 -176.7(6) . . . . ?
C34 C35 C40 C39 175.7(6) . . . . ?
C12 C11 C16 C15 0.6(12) . . . . ?
C12 C13 C14 C15 -1.4(13) . . . . ?
C40 C35 C36 C37 -0.2(10) . . . . ?
C40 C35 C34 O7 -0.6(9) . . . . ?
C40 C35 C34 N10 -178.1(6) . . . . ?
C40 C39 C38 C37 -0.1(11) . . . . ?
C6 C7 C8 N4 170.3(7) . . . . ?
C6 C7 C8 C9 -11.2(11) . . . . ?
C6 C5 C4 C3 3.4(12) . . . . ?
C16 C11 C12 C13 -0.8(11) . . . . ?
C16 C15 C14 C13 1.1(13) . . . . ?
C43 C42 C47 C46 -0.7(11) . . . . ?
C47 C42 C43 C44 -0.2(12) . . . . ?
C47 C46 C45 C44 0.6(13) . . . . ?
C5 C4 C3 N3 0.2(11) . . . . ?
C5 C4 C3 C2 -179.3(7) . . . . ?
C29 C30 C31 N8 -0.2(12) . . . . ?
C29 C30 C31 C32 179.4(7) . . . . ?
C29 C28 C27 N8 -0.1(12) . . . . ?
C29 C28 C27 C26 177.7(8) . . . . ?
C8 C7 C6 C5 -179.1(7) . . . . ?
C1 C2 C3 N3 -160.5(7) . . . . ?
C1 C2 C3 C4 19.1(11) . . . . ?
C30 C29 C28 C27 -3.1(13) . . . . ?
C33 C32 C31 N8 -171.1(7) . . . . ?
C33 C32 C31 C30 9.2(11) . . . . ?
C46 C45 C44 C43 -1.5(13) . . . . ?
C19 C18 C23 C22 0.3(12) . . . . ?
C19 C20 C21 C22 -1.4(13) . . . . ?
C28 C29 C30 C31 3.2(13) . . . . ?
C23 C18 C19 C20 -1.6(12) . . . . ?
C23 C22 C21 C20 0.1(13) . . . . ?
C3 N3 C7 C6 2.5(11) . . . . ?
C3 N3 C7 C8 -177.4(6) . . . . ?
C31 N8 C27 C26 -174.8(6) . . . . ?
C31 N8 C27 C28 3.2(11) . . . . ?
C27 N8 C31 C32 177.4(6) . . . . ?
C27 N8 C31 C30 -3.0(11) . . . . ?
C25 C26 C27 N8 173.3(7) . . . . ?
C25 C26 C27 C28 -4.5(12) . . . . ?
C21 C20 C19 C18 2.2(13) . . . . ?
O12 S1 C50 F1 -179.8(14) . . . . ?
O12 S1 C50 F2 58.7(17) . . . . ?
O12 S1 C50 F3 -65.2(18) . . . . ?
O11 S1 C50 F1 -59.6(16) . . . . ?
O11 S1 C50 F2 178.8(14) . . . . ?
O11 S1 C50 F3 54.9(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 0.249 0.233 0.803 50.7 24.3 ?
2 0.251 0.733 0.697 50.7 24.6 ?
3 0.749 0.267 0.303 50.7 22.6 ?
4 0.751 0.767 0.197 50.7 22.8 ?

_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_mo_vj11_ii_0m
_database_code_depnum_ccdc_archive 'CCDC 2378629'
loop_
_audit_author_name
_audit_author_address
'Vaibhav Singh'
;IISER Tirupati
India
;
_audit_update_record             
;
2024-08-20 deposited with the CCDC.	2025-02-04 downloaded from the CCDC.
;
_audit_creation_date             2024-04-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C49 H42 N10 O10 Y2, C H4 O'
_chemical_formula_sum            'C50 H46 N10 O11 Y2'
_chemical_formula_weight         1140.79
_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                   13.0195(6)
_cell_length_b                   28.4143(15)
_cell_length_c                   14.6931(7)
_cell_angle_alpha                90
_cell_angle_beta                 109.381(2)
_cell_angle_gamma                90
_cell_volume                     5127.5(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9949
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      26.34
_cell_measurement_theta_min      2.31
_shelx_estimated_absorpt_T_max   0.854
_shelx_estimated_absorpt_T_min   0.768
_exptl_absorpt_coefficient_mu    2.321
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6804
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0970 before and 0.0626 after correction.
The Ratio of minimum to maximum transmission is 0.9128.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic yellowish yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2328
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0923
_diffrn_reflns_av_unetI/netI     0.0481
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            76086
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.433
_diffrn_reflns_theta_min         2.053
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_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                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7950
_reflns_number_total             10527
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.503
_refine_diff_density_min         -0.493
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     697
_refine_ls_number_reflns         10527
_refine_ls_number_restraints     31
_refine_ls_R_factor_all          0.0640
_refine_ls_R_factor_gt           0.0379
_refine_ls_restrained_S_all      1.047
_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)+(0.0355P)²+4.8161P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0822
_refine_ls_wR_factor_ref         0.0922
_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, All O(H) groups, All O(H,H) groups
2. Restrained distances
 O8-H8
 1 with sigma of 0.05
3. Uiso/Uaniso restraints and constraints
Uanis(C49) \\sim Ueq, Uanis(C48) \\sim Ueq: with sigma of 0.05 and sigma for
terminal atoms of 0.1
Uanis(C52) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C51) \\sim Ueq, Uanis(C50) \\sim Ueq, Uanis(C52) \\sim Ueq: with sigma of
0.005 and sigma for terminal atoms of 0.01
4. Others
 Fixed Sof: C49(0.3) C48(0.5) C52(0.3) C50(0.4) C51(0.5)
5.a Rotating group:
 O9(H9A,H9B)
5.b Aromatic/amide H refined with riding coordinates:
 C29(H29), C28(H28), C30(H30), C23(H23), C19(H19), C40(H40), C47(H47),
 C43(H43), C36(H36), C22(H22), C4(H4), C12(H12), C39(H39), C46(H46), C5(H5),
 C13(H13), C6(H6), C38(H38), C37(H37), C20(H20), C21(H21), C16(H16), C45(H45),
 C14(H14), C44(H44), C15(H15)
5.c Idealised Me refined as rotating group:
 C33(H33A,H33B,H33C), C25(H25A,H25B,H25C), C9(H9C,H9D,H9E), C1(H1A,H1B,H1C),
 C53(H53A,H53B,H53C)
5.d Idealised tetrahedral OH refined as rotating group:
 O10(H10), O13(H13A)
;
_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
Y2 Y 0.20995(2) 0.50475(2) 0.07276(2) 0.01714(7) Uani 1 1 d . . . . .
Y1 Y 0.36294(2) 0.38537(2) 0.30412(2) 0.02018(8) Uani 1 1 d . . . . .
O7 O 0.10964(16) 0.52811(7) 0.16573(15) 0.0217(5) Uani 1 1 d . . . . .
O6 O 0.11451(15) 0.43674(7) 0.01353(14) 0.0205(4) Uani 1 1 d . . . . .
O9 O 0.06240(16) 0.53533(8) -0.05659(15) 0.0226(5) Uani 1 1 d . . . . .
H9A H 0.013485 0.546726 -0.034096 0.034 Uiso 1 1 d R U . . .
H9B H 0.029234 0.512361 -0.094283 0.034 Uiso 1 1 d R U . . .
O5 O 0.39001(16) 0.50693(7) 0.17345(14) 0.0217(4) Uani 1 1 d . . . . .
O4 O 0.46655(16) 0.44761(8) 0.27490(15) 0.0234(5) Uani 1 1 d . . . . .
O3 O 0.29121(15) 0.44683(7) 0.19225(15) 0.0221(5) Uani 1 1 d . . . . .
O2 O 0.17981(17) 0.37217(8) 0.26823(15) 0.0283(5) Uani 1 1 d . . . . .
O1 O 0.38689(16) 0.33260(8) 0.19621(15) 0.0253(5) Uani 1 1 d . . . . .
N8 N 0.31185(19) 0.55303(9) -0.00600(17) 0.0191(5) Uani 1 1 d . . . . .
N9 N 0.22519(19) 0.58859(9) 0.11649(17) 0.0196(5) Uani 1 1 d . . . . .
N6 N 0.2311(2) 0.41831(9) -0.07095(18) 0.0221(6) Uani 1 1 d . . . . .
N10 N 0.1728(2) 0.60513(9) 0.17881(18) 0.0217(6) Uani 1 1 d . . . . .
N4 N 0.2812(2) 0.42508(9) 0.40974(18) 0.0249(6) Uani 1 1 d . . . . .
N7 N 0.26451(19) 0.46456(9) -0.04898(18) 0.0208(5) Uani 1 1 d . . . . .
N1 N 0.5718(2) 0.32432(9) 0.28008(18) 0.0232(6) Uani 1 1 d . . . . .
N2 N 0.5482(2) 0.35432(9) 0.34525(18) 0.0226(6) Uani 1 1 d . . . . .
N5 N 0.1685(2) 0.42524(10) 0.3850(2) 0.0292(6) Uani 1 1 d . . . . .
N3 N 0.4895(2) 0.40996(9) 0.46088(18) 0.0244(6) Uani 1 1 d . . . . .
C29 C 0.4769(3) 0.59834(12) -0.0506(2) 0.0273(7) Uani 1 1 d . . . . .
H29 H 0.535886 0.613335 -0.063457 0.033 Uiso 1 1 calc R U . . .
C27 C 0.3618(2) 0.53162(11) -0.0618(2) 0.0215(6) Uani 1 1 d . . . . .
C28 C 0.4452(2) 0.55376(11) -0.0856(2) 0.0255(7) Uani 1 1 d . . . . .
H28 H 0.479415 0.538349 -0.125278 0.031 Uiso 1 1 calc R U . . .
C30 C 0.4230(2) 0.62114(11) 0.0029(2) 0.0251(7) Uani 1 1 d . . . . .
H30 H 0.441894 0.652451 0.024771 0.030 Uiso 1 1 calc R U . . .
C41 C 0.1558(2) 0.40781(10) -0.0324(2) 0.0188(6) Uani 1 1 d . . . . .
C31 C 0.3400(2) 0.59722(11) 0.0244(2) 0.0206(6) Uani 1 1 d . . . . .
C34 C 0.1156(2) 0.57053(11) 0.1988(2) 0.0206(6) Uani 1 1 d . . . . .
C32 C 0.2796(2) 0.61830(11) 0.0840(2) 0.0217(6) Uani 1 1 d . . . . .
C24 C 0.3863(2) 0.46793(11) 0.2148(2) 0.0198(6) Uani 1 1 d . . . . .
O10 O 0.4763(3) 0.32175(13) 0.6003(2) 0.0664(9) Uani 1 1 d . . . . .
H10 H 0.544034 0.318883 0.626151 0.100 Uiso 1 1 calc R U . . .
C26 C 0.3256(2) 0.48324(11) -0.0925(2) 0.0210(6) Uani 1 1 d . . . . .
C18 C 0.4971(3) 0.28730(11) 0.1267(2) 0.0258(7) Uani 1 1 d . . . . .
C35 C 0.0583(2) 0.58103(11) 0.2690(2) 0.0227(7) Uani 1 1 d . . . . .
C42 C 0.1178(2) 0.35814(11) -0.0435(2) 0.0225(7) Uani 1 1 d . . . . .
C23 C 0.5980(3) 0.26819(11) 0.1333(3) 0.0304(8) Uani 1 1 d . . . . .
H23 H 0.658344 0.272172 0.190773 0.037 Uiso 1 1 calc R U . . .
C10 C 0.1267(3) 0.39603(12) 0.3114(2) 0.0274(7) Uani 1 1 d . . . . .
C33 C 0.2839(3) 0.67010(11) 0.1013(3) 0.0314(8) Uani 1 1 d . . . . .
H33A H 0.347899 0.677677 0.157173 0.047 Uiso 1 1 calc R U . . .
H33B H 0.217864 0.680139 0.113853 0.047 Uiso 1 1 calc R U . . .
H33C H 0.288857 0.686517 0.044234 0.047 Uiso 1 1 calc R U . . .
C17 C 0.4831(3) 0.31649(11) 0.2062(2) 0.0243(7) Uani 1 1 d . . . . .
C19 C 0.4105(3) 0.28118(12) 0.0426(2) 0.0330(8) Uani 1 1 d . . . . .
H19 H 0.341537 0.294191 0.037113 0.040 Uiso 1 1 calc R U . . .
C40 C 0.0275(3) 0.54384(13) 0.3156(2) 0.0332(8) Uani 1 1 d . . . . .
H40 H 0.039892 0.512316 0.300292 0.040 Uiso 1 1 calc R U . . .
C11 C 0.0065(3) 0.38939(14) 0.2811(2) 0.0331(8) Uani 1 1 d . . . . .
C25 C 0.3579(3) 0.45966(13) -0.1700(2) 0.0313(8) Uani 1 1 d . . . . .
H25A H 0.336811 0.479498 -0.227804 0.047 Uiso 1 1 calc R U . . .
H25B H 0.321182 0.429139 -0.185411 0.047 Uiso 1 1 calc R U . . .
H25C H 0.436957 0.454902 -0.147435 0.047 Uiso 1 1 calc R U . . .
C47 C 0.1480(3) 0.32713(12) -0.1032(2) 0.0292(7) Uani 1 1 d . . . . .
H47 H 0.193162 0.337791 -0.138160 0.035 Uiso 1 1 calc R U . . .
C43 C 0.0523(3) 0.34189(12) 0.0073(3) 0.0353(8) Uani 1 1 d . . . . .
H43 H 0.030539 0.362726 0.048145 0.042 Uiso 1 1 calc R U . . .
C36 C 0.0394(2) 0.62692(12) 0.2920(2) 0.0265(7) Uani 1 1 d . . . . .
H36 H 0.060264 0.652542 0.260409 0.032 Uiso 1 1 calc R U . . .
C22 C 0.6109(3) 0.24347(13) 0.0565(3) 0.0379(9) Uani 1 1 d . . . . .
H22 H 0.679954 0.230653 0.061454 0.045 Uiso 1 1 calc R U . . .
C8 C 0.3360(3) 0.44642(12) 0.4886(2) 0.0269(7) Uani 1 1 d . . . . .
C4 C 0.6730(3) 0.42049(13) 0.5646(2) 0.0355(8) Uani 1 1 d . . . . .
H4 H 0.748289 0.413686 0.579890 0.043 Uiso 1 1 calc R U . . .
C12 C -0.0592(3) 0.41884(15) 0.3132(3) 0.0413(9) Uani 1 1 d . . . . .
H12 H -0.028036 0.444255 0.355309 0.050 Uiso 1 1 calc R U . . .
C9 C 0.2862(3) 0.47323(14) 0.5507(3) 0.0372(9) Uani 1 1 d . . . . .
H9C H 0.274755 0.452089 0.599098 0.056 Uiso 1 1 calc R U . . .
H9D H 0.216214 0.486345 0.510609 0.056 Uiso 1 1 calc R U . . .
H9E H 0.335078 0.498856 0.583056 0.056 Uiso 1 1 calc R U . . .
C39 C -0.0213(3) 0.55288(15) 0.3844(3) 0.0447(10) Uani 1 1 d . . . . .
H39 H -0.042153 0.527361 0.416261 0.054 Uiso 1 1 calc R U . . .
C3 C 0.5965(3) 0.39999(12) 0.4846(2) 0.0270(7) Uani 1 1 d . . . . .
C46 C 0.1130(3) 0.28095(12) -0.1122(3) 0.0337(8) Uani 1 1 d . . . . .
H46 H 0.133549 0.260112 -0.153704 0.040 Uiso 1 1 calc R U . . .
C7 C 0.4551(3) 0.43932(12) 0.5180(2) 0.0261(7) Uani 1 1 d . . . . .
C5 C 0.6378(3) 0.45088(14) 0.6214(3) 0.0411(9) Uani 1 1 d . . . . .
H5 H 0.688999 0.465518 0.675815 0.049 Uiso 1 1 calc R U . . .
C1 C 0.7411(3) 0.34836(14) 0.4488(2) 0.0345(8) Uani 1 1 d . . . . .
H1A H 0.758547 0.330202 0.508684 0.052 Uiso 1 1 calc R U . . .
H1B H 0.791245 0.375048 0.458343 0.052 Uiso 1 1 calc R U . . .
H1C H 0.748383 0.328161 0.397182 0.052 Uiso 1 1 calc R U . . .
C13 C -0.1709(3) 0.41099(17) 0.2834(3) 0.0523(12) Uani 1 1 d . . . . .
H13 H -0.216242 0.431554 0.304099 0.063 Uiso 1 1 calc R U . . .
C6 C 0.5279(3) 0.45993(13) 0.5988(3) 0.0375(9) Uani 1 1 d . . . . .
H6 H 0.502755 0.480115 0.638456 0.045 Uiso 1 1 calc R U . . .
C38 C -0.0400(3) 0.59839(15) 0.4074(3) 0.0419(10) Uani 1 1 d . . . . .
H38 H -0.073271 0.604257 0.454871 0.050 Uiso 1 1 calc R U . . .
C37 C -0.0098(3) 0.63544(14) 0.3607(2) 0.0363(9) Uani 1 1 d . . . . .
H37 H -0.022828 0.666901 0.375846 0.044 Uiso 1 1 calc R U . . .
C2 C 0.6267(2) 0.36617(12) 0.4213(2) 0.0253(7) Uani 1 1 d . . . . .
C20 C 0.4232(3) 0.25617(14) -0.0344(3) 0.0395(9) Uani 1 1 d . . . . .
H20 H 0.362954 0.252017 -0.091820 0.047 Uiso 1 1 calc R U . . .
C21 C 0.5232(3) 0.23740(13) -0.0274(3) 0.0420(10) Uani 1 1 d . . . . .
H21 H 0.531896 0.220355 -0.079993 0.050 Uiso 1 1 calc R U . . .
C16 C -0.0406(3) 0.35240(16) 0.2196(3) 0.0462(10) Uani 1 1 d . . . . .
H16 H 0.003505 0.332327 0.196342 0.055 Uiso 1 1 calc R U . . .
C45 C 0.0483(3) 0.26508(12) -0.0611(3) 0.0381(9) Uani 1 1 d . . . . .
H45 H 0.024339 0.233293 -0.067227 0.046 Uiso 1 1 calc R U . . .
C14 C -0.2162(3) 0.3735(2) 0.2239(3) 0.0617(15) Uani 1 1 d . . . . .
H14 H -0.292290 0.367842 0.205220 0.074 Uiso 1 1 calc R U . . .
C44 C 0.0183(3) 0.29532(14) -0.0012(3) 0.0478(10) Uani 1 1 d . . . . .
H44 H -0.025836 0.284275 0.034510 0.057 Uiso 1 1 calc R U . . .
C15 C -0.1519(3) 0.3447(2) 0.1920(3) 0.0615(14) Uani 1 1 d . . . . .
H15 H -0.183484 0.319095 0.150562 0.074 Uiso 1 1 calc R U . . .
C53 C 0.4311(5) 0.3411(3) 0.6688(4) 0.095(2) Uani 1 1 d . . . . .
H53A H 0.355413 0.350477 0.635510 0.143 Uiso 1 1 calc R U . . .
H53B H 0.473522 0.368754 0.699684 0.143 Uiso 1 1 calc R U . . .
H53C H 0.433434 0.317457 0.717885 0.143 Uiso 1 1 calc R U . . .
C49 C 0.1685(9) 0.2795(4) 0.3203(9) 0.033(3) Uani 0.3 1 d . U P . .
C48 C 0.2703(6) 0.2983(3) 0.4155(6) 0.0427(19) Uani 0.5 1 d . U P . .
O13 O 0.1974(3) 0.17524(11) 0.1725(2) 0.0576(8) Uani 1 1 d . . . . .
H13A H 0.230218 0.153609 0.209750 0.086 Uiso 1 1 calc R U . . .
C52 C 0.2734(10) 0.2213(4) 0.1911(8) 0.034(3) Uani 0.3 1 d . U P . .
C50 C 0.2346(8) 0.2693(3) 0.2353(8) 0.041(2) Uani 0.4 1 d . U P . .
C51 C 0.2277(5) 0.2639(2) 0.1624(5) 0.0308(15) Uani 0.5 1 d . U P . .
O8 O 0.3600(2) 0.32245(9) 0.41067(18) 0.0325(6) Uani 1 1 d D . . . .
H8 H 0.396(4) 0.3217(17) 0.470(3) 0.069(16) Uiso 1 1 d D . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Y2 O7 2.279(2) . ?
Y2 O6 2.306(2) . ?
Y2 O9 2.374(2) . ?
Y2 O5 2.321(2) . ?
Y2 O3 2.383(2) . ?
Y2 N8 2.450(2) . ?
Y2 N9 2.458(2) . ?
Y2 N7 2.419(2) . ?
Y2 C24 2.747(3) . ?
Y1 O4 2.348(2) . ?
Y1 O3 2.367(2) . ?
Y1 O2 2.295(2) . ?
Y1 O1 2.278(2) . ?
Y1 N4 2.431(3) . ?
Y1 N2 2.448(2) . ?
Y1 N3 2.447(3) . ?
Y1 C24 2.754(3) . ?
Y1 O8 2.385(2) . ?
O7 C34 1.292(4) . ?
O6 C41 1.289(3) . ?
O9 H9A 0.8714 . ?
O9 H9B 0.8721 . ?
O5 C24 1.272(4) . ?
O4 C24 1.262(3) . ?
O3 C24 1.315(3) . ?
O2 C10 1.277(4) . ?
O1 C17 1.295(4) . ?
N8 C27 1.348(4) . ?
N8 C31 1.342(4) . ?
N9 N10 1.393(3) . ?
N9 C32 1.291(4) . ?
N6 N7 1.388(3) . ?
N6 C41 1.318(4) . ?
N10 C34 1.324(4) . ?
N4 N5 1.390(4) . ?
N4 C8 1.292(4) . ?
N7 C26 1.289(4) . ?
N1 N2 1.391(3) . ?
N1 C17 1.316(4) . ?
N2 C2 1.284(4) . ?
N5 C10 1.329(4) . ?
N3 C3 1.349(4) . ?
N3 C7 1.361(4) . ?
C29 H29 0.9500 . ?
C29 C28 1.378(5) . ?
C29 C30 1.377(4) . ?
C27 C28 1.396(4) . ?
C27 C26 1.475(4) . ?
C28 H28 0.9500 . ?
C30 H30 0.9500 . ?
C30 C31 1.400(4) . ?
C41 C42 1.487(4) . ?
C31 C32 1.483(4) . ?
C34 C35 1.490(4) . ?
C32 C33 1.492(4) . ?
O10 H10 0.8400 . ?
O10 C53 1.434(6) . ?
C26 C25 1.497(4) . ?
C18 C23 1.396(5) . ?
C18 C17 1.492(4) . ?
C18 C19 1.380(5) . ?
C35 C40 1.388(5) . ?
C35 C36 1.389(4) . ?
C42 C47 1.389(4) . ?
C42 C43 1.387(5) . ?
C23 H23 0.9500 . ?
C23 C22 1.385(5) . ?
C10 C11 1.489(4) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C19 H19 0.9500 . ?
C19 C20 1.391(5) . ?
C40 H40 0.9500 . ?
C40 C39 1.386(5) . ?
C11 C12 1.387(5) . ?
C11 C16 1.389(5) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C47 H47 0.9500 . ?
C47 C46 1.381(5) . ?
C43 H43 0.9500 . ?
C43 C44 1.388(5) . ?
C36 H36 0.9500 . ?
C36 C37 1.385(5) . ?
C22 H22 0.9500 . ?
C22 C21 1.386(5) . ?
C8 C9 1.491(4) . ?
C8 C7 1.479(4) . ?
C4 H4 0.9500 . ?
C4 C3 1.391(4) . ?
C4 C5 1.380(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.391(5) . ?
C9 H9C 0.9800 . ?
C9 H9D 0.9800 . ?
C9 H9E 0.9800 . ?
C39 H39 0.9500 . ?
C39 C38 1.378(5) . ?
C3 C2 1.478(5) . ?
C46 H46 0.9500 . ?
C46 C45 1.377(5) . ?
C7 C6 1.380(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.382(5) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.496(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.379(7) . ?
C6 H6 0.9500 . ?
C38 H38 0.9500 . ?
C38 C37 1.383(5) . ?
C37 H37 0.9500 . ?
C20 H20 0.9500 . ?
C20 C21 1.378(5) . ?
C21 H21 0.9500 . ?
C16 H16 0.9500 . ?
C16 C15 1.386(5) . ?
C45 H45 0.9500 . ?
C45 C44 1.377(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.361(7) . ?
C44 H44 0.9500 . ?
C15 H15 0.9500 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C49 C48 1.664(15) . ?
C49 C50 1.761(16) . ?
C48 O8 1.376(7) . ?
O13 H13A 0.8400 . ?
O13 C52 1.609(12) . ?
C52 C50 1.659(16) . ?
C52 C51 1.353(13) . ?
C50 C51 1.056(12) . ?
O8 H8 0.84(3) . ?

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
O7 Y2 O6 97.24(7) . . ?
O7 Y2 O9 84.31(7) . . ?
O7 Y2 O5 105.58(7) . . ?
O7 Y2 O3 87.83(7) . . ?
O7 Y2 N8 128.90(8) . . ?
O7 Y2 N9 64.78(8) . . ?
O7 Y2 N7 161.40(8) . . ?
O7 Y2 C24 98.99(8) . . ?
O6 Y2 O9 79.23(7) . . ?
O6 Y2 O5 124.52(7) . . ?
O6 Y2 O3 75.59(7) . . ?
O6 Y2 N8 126.83(8) . . ?
O6 Y2 N9 153.82(7) . . ?
O6 Y2 N7 65.10(8) . . ?
O6 Y2 C24 100.22(8) . . ?
O9 Y2 O3 152.41(7) . . ?
O9 Y2 N8 80.68(7) . . ?
O9 Y2 N9 80.11(8) . . ?
O9 Y2 N7 86.50(8) . . ?
O9 Y2 C24 176.70(8) . . ?
O5 Y2 O9 151.47(7) . . ?
O5 Y2 O3 56.02(7) . . ?
O5 Y2 N8 72.26(7) . . ?
O5 Y2 N9 80.25(8) . . ?
O5 Y2 N7 90.09(8) . . ?
O5 Y2 C24 27.48(8) . . ?
O3 Y2 N8 123.87(7) . . ?
O3 Y2 N9 119.95(8) . . ?
O3 Y2 N7 92.93(8) . . ?
O3 Y2 C24 28.61(8) . . ?
N8 Y2 N9 64.62(8) . . ?
N8 Y2 C24 97.18(8) . . ?
N9 Y2 C24 101.30(8) . . ?
N7 Y2 N8 64.98(8) . . ?
N7 Y2 N9 129.26(8) . . ?
N7 Y2 C24 90.31(8) . . ?
O4 Y1 O3 55.66(7) . . ?
O4 Y1 N4 99.61(8) . . ?
O4 Y1 N2 74.81(8) . . ?
O4 Y1 N3 73.07(8) . . ?
O4 Y1 C24 27.18(7) . . ?
O4 Y1 O8 145.06(8) . . ?
O3 Y1 N4 86.88(8) . . ?
O3 Y1 N2 124.52(8) . . ?
O3 Y1 N3 115.48(8) . . ?
O3 Y1 C24 28.51(7) . . ?
O3 Y1 O8 156.93(8) . . ?
O2 Y1 O4 134.18(8) . . ?
O2 Y1 O3 79.68(7) . . ?
O2 Y1 N4 65.24(8) . . ?
O2 Y1 N2 149.41(8) . . ?
O2 Y1 N3 125.91(8) . . ?
O2 Y1 C24 107.49(8) . . ?
O2 Y1 O8 77.66(8) . . ?
O1 Y1 O4 98.56(8) . . ?
O1 Y1 O3 96.66(7) . . ?
O1 Y1 O2 95.98(8) . . ?
O1 Y1 N4 160.05(8) . . ?
O1 Y1 N2 65.37(8) . . ?
O1 Y1 N3 129.64(8) . . ?
O1 Y1 C24 99.61(8) . . ?
O1 Y1 O8 89.95(8) . . ?
N4 Y1 N2 127.85(8) . . ?
N4 Y1 N3 64.37(9) . . ?
N4 Y1 C24 92.86(9) . . ?
N2 Y1 C24 99.74(8) . . ?
N3 Y1 N2 64.53(9) . . ?
N3 Y1 C24 93.38(9) . . ?
O8 Y1 N4 79.80(9) . . ?
O8 Y1 N2 78.28(8) . . ?
O8 Y1 N3 75.45(9) . . ?
O8 Y1 C24 168.45(9) . . ?
C34 O7 Y2 121.48(18) . . ?
C41 O6 Y2 117.75(17) . . ?
Y2 O9 H9A 109.4 . . ?
Y2 O9 H9B 109.5 . . ?
H9A O9 H9B 104.4 . . ?
C24 O5 Y2 95.22(17) . . ?
C24 O4 Y1 94.60(17) . . ?
Y1 O3 Y2 175.92(10) . . ?
C24 O3 Y2 91.24(17) . . ?
C24 O3 Y1 92.28(17) . . ?
C10 O2 Y1 119.4(2) . . ?
C17 O1 Y1 120.29(19) . . ?
C27 N8 Y2 118.7(2) . . ?
C31 N8 Y2 119.83(19) . . ?
C31 N8 C27 119.4(3) . . ?
N10 N9 Y2 118.97(17) . . ?
C32 N9 Y2 122.9(2) . . ?
C32 N9 N10 118.1(3) . . ?
C41 N6 N7 109.5(2) . . ?
C34 N10 N9 109.2(2) . . ?
N5 N4 Y1 118.84(19) . . ?
C8 N4 Y1 124.2(2) . . ?
C8 N4 N5 117.0(3) . . ?
N6 N7 Y2 118.20(18) . . ?
C26 N7 Y2 123.6(2) . . ?
C26 N7 N6 118.2(3) . . ?
C17 N1 N2 109.7(2) . . ?
N1 N2 Y1 118.42(17) . . ?
C2 N2 Y1 123.7(2) . . ?
C2 N2 N1 117.8(3) . . ?
C10 N5 N4 108.8(3) . . ?
C3 N3 Y1 119.9(2) . . ?
C3 N3 C7 119.5(3) . . ?
C7 N3 Y1 119.9(2) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C30 C29 C28 119.9(3) . . ?
N8 C27 C28 121.4(3) . . ?
N8 C27 C26 115.9(3) . . ?
C28 C27 C26 122.6(3) . . ?
C29 C28 C27 118.8(3) . . ?
C29 C28 H28 120.6 . . ?
C27 C28 H28 120.6 . . ?
C29 C30 H30 120.7 . . ?
C29 C30 C31 118.6(3) . . ?
C31 C30 H30 120.7 . . ?
O6 C41 N6 125.4(3) . . ?
O6 C41 C42 118.8(3) . . ?
N6 C41 C42 115.8(3) . . ?
N8 C31 C30 121.7(3) . . ?
N8 C31 C32 115.8(3) . . ?
C30 C31 C32 122.5(3) . . ?
O7 C34 N10 125.2(3) . . ?
O7 C34 C35 117.8(3) . . ?
N10 C34 C35 116.9(3) . . ?
N9 C32 C31 114.7(3) . . ?
N9 C32 C33 125.2(3) . . ?
C31 C32 C33 120.1(3) . . ?
Y2 C24 Y1 119.34(10) . . ?
O5 C24 Y2 57.30(14) . . ?
O5 C24 Y1 175.7(2) . . ?
O5 C24 O3 117.3(3) . . ?
O4 C24 Y2 174.5(2) . . ?
O4 C24 Y1 58.22(15) . . ?
O4 C24 O5 125.4(3) . . ?
O4 C24 O3 117.3(3) . . ?
O3 C24 Y2 60.16(14) . . ?
O3 C24 Y1 59.21(15) . . ?
C53 O10 H10 109.5 . . ?
N7 C26 C27 114.8(3) . . ?
N7 C26 C25 124.7(3) . . ?
C27 C26 C25 120.6(3) . . ?
C23 C18 C17 121.3(3) . . ?
C19 C18 C23 118.9(3) . . ?
C19 C18 C17 119.7(3) . . ?
C40 C35 C34 118.8(3) . . ?
C40 C35 C36 119.4(3) . . ?
C36 C35 C34 121.7(3) . . ?
C47 C42 C41 121.2(3) . . ?
C43 C42 C41 119.9(3) . . ?
C43 C42 C47 118.9(3) . . ?
C18 C23 H23 119.8 . . ?
C22 C23 C18 120.5(3) . . ?
C22 C23 H23 119.8 . . ?
O2 C10 N5 126.3(3) . . ?
O2 C10 C11 118.2(3) . . ?
N5 C10 C11 115.4(3) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O1 C17 N1 125.8(3) . . ?
O1 C17 C18 118.2(3) . . ?
N1 C17 C18 116.0(3) . . ?
C18 C19 H19 119.6 . . ?
C18 C19 C20 120.7(3) . . ?
C20 C19 H19 119.6 . . ?
C35 C40 H40 120.1 . . ?
C39 C40 C35 119.7(3) . . ?
C39 C40 H40 120.1 . . ?
C12 C11 C10 121.8(3) . . ?
C12 C11 C16 119.2(3) . . ?
C16 C11 C10 119.0(3) . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
C26 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C42 C47 H47 119.7 . . ?
C46 C47 C42 120.7(3) . . ?
C46 C47 H47 119.7 . . ?
C42 C43 H43 119.9 . . ?
C42 C43 C44 120.3(3) . . ?
C44 C43 H43 119.9 . . ?
C35 C36 H36 119.9 . . ?
C37 C36 C35 120.2(3) . . ?
C37 C36 H36 119.9 . . ?
C23 C22 H22 120.0 . . ?
C23 C22 C21 120.1(4) . . ?
C21 C22 H22 120.0 . . ?
N4 C8 C9 124.5(3) . . ?
N4 C8 C7 114.3(3) . . ?
C7 C8 C9 121.1(3) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
C5 C4 C3 119.0(3) . . ?
C11 C12 H12 120.2 . . ?
C11 C12 C13 119.7(4) . . ?
C13 C12 H12 120.2 . . ?
C8 C9 H9C 109.5 . . ?
C8 C9 H9D 109.5 . . ?
C8 C9 H9E 109.5 . . ?
H9C C9 H9D 109.5 . . ?
H9C C9 H9E 109.5 . . ?
H9D C9 H9E 109.5 . . ?
C40 C39 H39 119.5 . . ?
C38 C39 C40 120.9(4) . . ?
C38 C39 H39 119.5 . . ?
N3 C3 C4 121.3(3) . . ?
N3 C3 C2 116.1(3) . . ?
C4 C3 C2 122.6(3) . . ?
C47 C46 H46 120.0 . . ?
C45 C46 C47 120.1(3) . . ?
C45 C46 H46 120.0 . . ?
N3 C7 C8 115.6(3) . . ?
N3 C7 C6 121.2(3) . . ?
C6 C7 C8 123.2(3) . . ?
C4 C5 H5 120.1 . . ?
C4 C5 C6 119.7(3) . . ?
C6 C5 H5 120.1 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
C12 C13 H13 119.8 . . ?
C14 C13 C12 120.4(4) . . ?
C14 C13 H13 119.8 . . ?
C7 C6 C5 119.3(3) . . ?
C7 C6 H6 120.4 . . ?
C5 C6 H6 120.4 . . ?
C39 C38 H38 120.3 . . ?
C39 C38 C37 119.4(3) . . ?
C37 C38 H38 120.3 . . ?
C36 C37 H37 119.8 . . ?
C38 C37 C36 120.3(3) . . ?
C38 C37 H37 119.8 . . ?
N2 C2 C3 114.7(3) . . ?
N2 C2 C1 125.4(3) . . ?
C3 C2 C1 119.9(3) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 C19 120.1(4) . . ?
C21 C20 H20 120.0 . . ?
C22 C21 H21 120.1 . . ?
C20 C21 C22 119.8(3) . . ?
C20 C21 H21 120.1 . . ?
C11 C16 H16 119.9 . . ?
C15 C16 C11 120.2(4) . . ?
C15 C16 H16 119.9 . . ?
C46 C45 H45 120.0 . . ?
C44 C45 C46 120.0(3) . . ?
C44 C45 H45 120.0 . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 120.0(4) . . ?
C15 C14 H14 120.0 . . ?
C43 C44 H44 119.9 . . ?
C45 C44 C43 120.2(4) . . ?
C45 C44 H44 119.9 . . ?
C16 C15 H15 119.8 . . ?
C14 C15 C16 120.4(5) . . ?
C14 C15 H15 119.8 . . ?
O10 C53 H53A 109.5 . . ?
O10 C53 H53B 109.5 . . ?
O10 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C48 C49 C50 102.0(7) . . ?
O8 C48 C49 124.7(7) . . ?
C52 O13 H13A 109.5 . . ?
O13 C52 C50 119.0(8) . . ?
C51 C52 O13 119.5(8) . . ?
C51 C52 C50 39.4(5) . . ?
C52 C50 C49 134.3(8) . . ?
C51 C50 C49 147.8(10) . . ?
C51 C50 C52 54.5(7) . . ?
C50 C51 C52 86.1(9) . . ?
Y1 O8 H8 125(3) . . ?
C48 O8 Y1 127.3(4) . . ?
C48 O8 H8 97(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
Y2 O7 C34 N10 4.3(4) . . . . ?
Y2 O7 C34 C35 -172.30(18) . . . . ?
Y2 O6 C41 N6 -19.1(4) . . . . ?
Y2 O6 C41 C42 160.46(19) . . . . ?
Y2 O5 C24 O4 174.2(3) . . . . ?
Y2 O5 C24 O3 -5.0(3) . . . . ?
Y2 O3 C24 Y1 -177.93(11) . . . . ?
Y2 O3 C24 O5 4.9(3) . . . . ?
Y2 O3 C24 O4 -174.4(2) . . . . ?
Y2 N8 C27 C28 -161.2(2) . . . . ?
Y2 N8 C27 C26 16.7(3) . . . . ?
Y2 N8 C31 C30 160.9(2) . . . . ?
Y2 N8 C31 C32 -17.5(3) . . . . ?
Y2 N9 N10 C34 -4.1(3) . . . . ?
Y2 N9 C32 C31 -4.8(4) . . . . ?
Y2 N9 C32 C33 174.5(2) . . . . ?
Y2 N7 C26 C27 0.6(4) . . . . ?
Y2 N7 C26 C25 -178.2(2) . . . . ?
Y1 O4 C24 O5 177.2(3) . . . . ?
Y1 O4 C24 O3 -3.6(3) . . . . ?
Y1 O3 C24 Y2 177.93(11) . . . . ?
Y1 O3 C24 O5 -177.2(2) . . . . ?
Y1 O3 C24 O4 3.5(3) . . . . ?
Y1 O2 C10 N5 -8.1(4) . . . . ?
Y1 O2 C10 C11 175.2(2) . . . . ?
Y1 O1 C17 N1 6.8(4) . . . . ?
Y1 O1 C17 C18 -171.7(2) . . . . ?
Y1 N4 N5 C10 9.5(3) . . . . ?
Y1 N4 C8 C9 176.2(3) . . . . ?
Y1 N4 C8 C7 -8.3(4) . . . . ?
Y1 N2 C2 C3 1.0(4) . . . . ?
Y1 N2 C2 C1 -179.5(2) . . . . ?
Y1 N3 C3 C4 168.2(3) . . . . ?
Y1 N3 C3 C2 -12.0(4) . . . . ?
Y1 N3 C7 C8 12.0(4) . . . . ?
Y1 N3 C7 C6 -169.2(3) . . . . ?
O7 C34 C35 C40 17.4(4) . . . . ?
O7 C34 C35 C36 -165.4(3) . . . . ?
O6 C41 C42 C47 171.0(3) . . . . ?
O6 C41 C42 C43 -9.9(4) . . . . ?
O2 C10 C11 C12 -169.8(3) . . . . ?
O2 C10 C11 C16 10.7(5) . . . . ?
N8 C27 C28 C29 0.3(5) . . . . ?
N8 C27 C26 N7 -11.4(4) . . . . ?
N8 C27 C26 C25 167.5(3) . . . . ?
N8 C31 C32 N9 14.4(4) . . . . ?
N8 C31 C32 C33 -165.0(3) . . . . ?
N9 N10 C34 O7 0.2(4) . . . . ?
N9 N10 C34 C35 176.8(2) . . . . ?
N6 N7 C26 C27 -177.2(2) . . . . ?
N6 N7 C26 C25 4.0(4) . . . . ?
N6 C41 C42 C47 -9.4(4) . . . . ?
N6 C41 C42 C43 169.7(3) . . . . ?
N10 N9 C32 C31 175.4(2) . . . . ?
N10 N9 C32 C33 -5.2(4) . . . . ?
N10 C34 C35 C40 -159.6(3) . . . . ?
N10 C34 C35 C36 17.6(4) . . . . ?
N4 N5 C10 O2 -1.3(5) . . . . ?
N4 N5 C10 C11 175.4(3) . . . . ?
N4 C8 C7 N3 -2.7(4) . . . . ?
N4 C8 C7 C6 178.5(3) . . . . ?
N7 N6 C41 O6 4.0(4) . . . . ?
N7 N6 C41 C42 -175.6(2) . . . . ?
N1 N2 C2 C3 177.0(3) . . . . ?
N1 N2 C2 C1 -3.4(5) . . . . ?
N2 N1 C17 O1 -2.3(4) . . . . ?
N2 N1 C17 C18 176.1(2) . . . . ?
N5 N4 C8 C9 -3.7(5) . . . . ?
N5 N4 C8 C7 171.8(3) . . . . ?
N5 C10 C11 C12 13.1(5) . . . . ?
N5 C10 C11 C16 -166.3(3) . . . . ?
N3 C3 C2 N2 7.2(4) . . . . ?
N3 C3 C2 C1 -172.4(3) . . . . ?
N3 C7 C6 C5 0.6(6) . . . . ?
C29 C30 C31 N8 -0.2(5) . . . . ?
C29 C30 C31 C32 178.1(3) . . . . ?
C27 N8 C31 C30 -2.6(4) . . . . ?
C27 N8 C31 C32 179.0(3) . . . . ?
C28 C29 C30 C31 3.0(5) . . . . ?
C28 C27 C26 N7 166.5(3) . . . . ?
C28 C27 C26 C25 -14.7(4) . . . . ?
C30 C29 C28 C27 -3.1(5) . . . . ?
C30 C31 C32 N9 -164.0(3) . . . . ?
C30 C31 C32 C33 16.6(4) . . . . ?
C41 N6 N7 Y2 12.3(3) . . . . ?
C41 N6 N7 C26 -169.7(3) . . . . ?
C41 C42 C47 C46 179.4(3) . . . . ?
C41 C42 C43 C44 -178.7(3) . . . . ?
C31 N8 C27 C28 2.5(4) . . . . ?
C31 N8 C27 C26 -179.6(3) . . . . ?
C34 C35 C40 C39 177.0(3) . . . . ?
C34 C35 C36 C37 -177.2(3) . . . . ?
C32 N9 N10 C34 175.6(3) . . . . ?
C26 C27 C28 C29 -177.4(3) . . . . ?
C18 C23 C22 C21 -0.2(5) . . . . ?
C18 C19 C20 C21 -0.4(5) . . . . ?
C35 C40 C39 C38 0.1(6) . . . . ?
C35 C36 C37 C38 0.3(5) . . . . ?
C42 C47 C46 C45 -0.6(5) . . . . ?
C42 C43 C44 C45 -0.8(6) . . . . ?
C23 C18 C17 O1 -179.0(3) . . . . ?
C23 C18 C17 N1 2.4(4) . . . . ?
C23 C18 C19 C20 0.4(5) . . . . ?
C23 C22 C21 C20 0.2(5) . . . . ?
C10 C11 C12 C13 -179.5(3) . . . . ?
C10 C11 C16 C15 178.5(3) . . . . ?
C17 N1 N2 Y1 -2.8(3) . . . . ?
C17 N1 N2 C2 -179.0(3) . . . . ?
C17 C18 C23 C22 -176.3(3) . . . . ?
C17 C18 C19 C20 176.6(3) . . . . ?
C19 C18 C23 C22 -0.1(5) . . . . ?
C19 C18 C17 O1 4.8(4) . . . . ?
C19 C18 C17 N1 -173.7(3) . . . . ?
C19 C20 C21 C22 0.1(6) . . . . ?
C40 C35 C36 C37 0.0(5) . . . . ?
C40 C39 C38 C37 0.2(6) . . . . ?
C11 C12 C13 C14 1.4(6) . . . . ?
C11 C16 C15 C14 0.8(7) . . . . ?
C47 C42 C43 C44 0.4(5) . . . . ?
C47 C46 C45 C44 0.1(6) . . . . ?
C43 C42 C47 C46 0.3(5) . . . . ?
C36 C35 C40 C39 -0.2(5) . . . . ?
C8 N4 N5 C10 -170.5(3) . . . . ?
C8 C7 C6 C5 179.3(3) . . . . ?
C4 C3 C2 N2 -173.1(3) . . . . ?
C4 C3 C2 C1 7.4(5) . . . . ?
C4 C5 C6 C7 -1.7(6) . . . . ?
C12 C11 C16 C15 -1.0(6) . . . . ?
C12 C13 C14 C15 -1.7(6) . . . . ?
C9 C8 C7 N3 172.9(3) . . . . ?
C9 C8 C7 C6 -5.8(5) . . . . ?
C39 C38 C37 C36 -0.4(6) . . . . ?
C3 N3 C7 C8 -177.3(3) . . . . ?
C3 N3 C7 C6 1.4(5) . . . . ?
C3 C4 C5 C6 0.8(6) . . . . ?
C46 C45 C44 C43 0.6(6) . . . . ?
C7 N3 C3 C4 -2.4(5) . . . . ?
C7 N3 C3 C2 177.4(3) . . . . ?
C5 C4 C3 N3 1.3(5) . . . . ?
C5 C4 C3 C2 -178.4(3) . . . . ?
C13 C14 C15 C16 0.6(7) . . . . ?
C16 C11 C12 C13 -0.1(5) . . . . ?
C49 C48 O8 Y1 43.5(10) . . . . ?
C49 C50 C51 C52 -118.4(17) . . . . ?
C48 C49 C50 C52 105.5(11) . . . . ?
C48 C49 C50 C51 -163.1(16) . . . . ?
O13 C52 C50 C49 36.8(15) . . . . ?
O13 C52 C50 C51 -102.3(10) . . . . ?
O13 C52 C51 C50 100.9(10) . . . . ?
C50 C49 C48 O8 30.0(10) . . . . ?
C51 C52 C50 C49 139.1(13) . . . . ?

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

data_mo_vs259_rep01_0m
_database_code_depnum_ccdc_archive 'CCDC 2378628'
loop_
_audit_author_name
_audit_author_address
'Vaibhav Singh'
;IISER Tirupati
India
;
_audit_update_record             
;
2024-08-20 deposited with the CCDC.	2025-02-04 downloaded from the CCDC.
;
_audit_creation_date             2024-04-16
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C66 H57 Er2 N10 O9 P'
_chemical_formula_sum            'C66 H57 Er2 N10 O9 P'
_chemical_formula_weight         1499.70
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.4588(7)
_cell_length_b                   15.5778(8)
_cell_length_c                   16.9491(9)
_cell_angle_alpha                96.120(2)
_cell_angle_beta                 103.752(2)
_cell_angle_gamma                106.503(2)
_cell_volume                     3009.5(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9796
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.39
_cell_measurement_theta_min      2.39
_shelx_estimated_absorpt_T_max   0.825
_shelx_estimated_absorpt_T_min   0.763
_exptl_absorpt_coefficient_mu    2.864
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6719
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1620 before and 0.0533 after correction.
The Ratio of minimum to maximum transmission is 0.9014.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic yellowish yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.655
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1492
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0611
_diffrn_reflns_av_unetI/netI     0.0281
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            95368
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.400
_diffrn_reflns_theta_min         1.776
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_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           1.4
_diffrn_source_power             0.07
_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                11157
_reflns_number_total             12324
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.674
_refine_diff_density_min         -0.389
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     801
_refine_ls_number_reflns         12324
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0201
_refine_ls_R_factor_gt           0.0171
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0180P)²+0.5781P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0413
_refine_ls_wR_factor_ref         0.0419
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 O8-H8
 0.87 with sigma of 0.01
 C66-H8
 1.914908 with sigma of 0.02
 Er1-H8
 2.929733 with sigma of 0.02
2.a Aromatic/amide H refined with riding coordinates:
 C30(H30), C29(H29), C12(H12), C5(H5), C28(H28), C4(H4), C23(H23), C19(H19),
 C61(H61), C40(H40), C16(H16), C62(H62), C6(H6), C22(H22), C36(H36), C20(H20),
 C53(H53), C37(H37), C38(H38), C14(H14), C43(H43), C13(H13), C52(H52), C47(H47),
  C65(H65), C63(H63), C15(H15), C49(H49), C21(H21), C45(H45), C51(H51),
 C46(H46), C64(H64), C39(H39), C55(H55), C50(H50), C56(H56), C44(H44), C57(H57),
  C59(H59), C58(H58)
2.b Idealised Me refined as rotating group:
 C33(H33A,H33B,H33C), C1(H1A,H1B,H1C), C9(H9A,H9B,H9C), C66(H66A,H66B,H66C),
 C25(H25A,H25B,H25C)
;
_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
Er1 Er 0.73212(2) 0.09890(2) 0.51948(2) 0.00987(3) Uani 1 1 d D . . . .
Er2 Er 0.77784(2) 0.26915(2) 0.30531(2) 0.01035(3) Uani 1 1 d . . . . .
P1 P 0.69824(4) 0.38982(3) 0.13089(3) 0.01339(10) Uani 1 1 d . . . . .
O1 O 0.58434(11) 0.02095(9) 0.40174(8) 0.0140(3) Uani 1 1 d . . . . .
O4 O 0.91120(11) 0.19627(9) 0.52002(8) 0.0141(3) Uani 1 1 d . . . . .
O5 O 0.93670(11) 0.27243(9) 0.41604(8) 0.0152(3) Uani 1 1 d . . . . .
O7 O 0.58370(12) 0.23793(9) 0.29700(8) 0.0146(3) Uani 1 1 d . . . . .
O2 O 0.65156(12) 0.19927(9) 0.56468(8) 0.0160(3) Uani 1 1 d . . . . .
O6 O 0.76345(12) 0.14061(9) 0.22227(9) 0.0163(3) Uani 1 1 d . . . . .
O9 O 0.71528(12) 0.32382(9) 0.18692(8) 0.0149(3) Uani 1 1 d . . . . .
O3 O 0.76139(11) 0.18720(9) 0.41532(8) 0.0156(3) Uani 1 1 d . . . . .
O8 O 0.61573(12) -0.01089(9) 0.57403(9) 0.0154(3) Uani 1 1 d D . . . .
H8 H 0.5539(13) -0.0049(11) 0.5861(14) 0.023 Uiso 1 1 d D U . . .
N1 N 0.68998(14) -0.06880(11) 0.36386(10) 0.0145(3) Uani 1 1 d . . . . .
N5 N 0.76073(14) 0.22521(10) 0.70159(10) 0.0139(3) Uani 1 1 d . . . . .
N9 N 0.72849(14) 0.39288(11) 0.37386(10) 0.0138(3) Uani 1 1 d . . . . .
N2 N 0.75991(14) -0.03224(10) 0.44428(10) 0.0131(3) Uani 1 1 d . . . . .
N8 N 0.92580(14) 0.42086(10) 0.33708(10) 0.0123(3) Uani 1 1 d . . . . .
N4 N 0.80522(14) 0.16116(10) 0.66942(10) 0.0125(3) Uani 1 1 d . . . . .
N7 N 0.93630(14) 0.28272(10) 0.24046(10) 0.0128(3) Uani 1 1 d . . . . .
C24 C 0.87421(16) 0.22012(12) 0.45182(11) 0.0115(4) Uani 1 1 d . . . . .
N10 N 0.61483(14) 0.37751(11) 0.37870(10) 0.0152(3) Uani 1 1 d . . . . .
C17 C 0.60396(17) -0.03462(12) 0.34848(12) 0.0133(4) Uani 1 1 d . . . . .
N6 N 0.92821(14) 0.20974(11) 0.18201(10) 0.0150(3) Uani 1 1 d . . . . .
C30 C 1.01056(18) 0.56828(13) 0.42394(12) 0.0172(4) Uani 1 1 d . . . . .
H30 H 1.003639 0.615170 0.461167 0.021 Uiso 1 1 calc R U . . .
N3 N 0.86947(14) 0.03253(10) 0.60089(10) 0.0123(3) Uani 1 1 d . . . . .
C29 C 1.11328(18) 0.57848(14) 0.40230(13) 0.0191(4) Uani 1 1 d . . . . .
H29 H 1.178546 0.631780 0.426131 0.023 Uiso 1 1 calc R U . . .
C10 C 0.68345(16) 0.23975(12) 0.64067(12) 0.0135(4) Uani 1 1 d . . . . .
C31 C 0.91759(17) 0.48812(12) 0.39020(12) 0.0138(4) Uani 1 1 d . . . . .
C11 C 0.63327(17) 0.31260(12) 0.66067(13) 0.0149(4) Uani 1 1 d . . . . .
C32 C 0.80309(17) 0.47236(12) 0.40712(12) 0.0138(4) Uani 1 1 d . . . . .
C33 C 0.77715(19) 0.54633(13) 0.45549(13) 0.0203(4) Uani 1 1 d . . . . .
H33A H 0.746043 0.582654 0.417897 0.030 Uiso 1 1 calc R U . . .
H33B H 0.848969 0.585629 0.496465 0.030 Uiso 1 1 calc R U . . .
H33C H 0.719445 0.519143 0.483786 0.030 Uiso 1 1 calc R U . . .
C18 C 0.52388(17) -0.06136(13) 0.26295(12) 0.0157(4) Uani 1 1 d . . . . .
C27 C 1.02443(17) 0.43201(13) 0.31425(12) 0.0143(4) Uani 1 1 d . . . . .
C12 C 0.64914(18) 0.35202(13) 0.74257(13) 0.0186(4) Uani 1 1 d . . . . .
H12 H 0.687882 0.329511 0.786998 0.022 Uiso 1 1 calc R U . . .
C5 C 1.05466(18) -0.01859(13) 0.68405(13) 0.0172(4) Uani 1 1 d . . . . .
H5 H 1.121201 -0.033264 0.711455 0.021 Uiso 1 1 calc R U . . .
C8 C 0.87544(17) 0.13269(12) 0.72041(12) 0.0138(4) Uani 1 1 d . . . . .
C28 C 1.12061(18) 0.51065(13) 0.34573(12) 0.0173(4) Uani 1 1 d . . . . .
H28 H 1.189570 0.517617 0.328842 0.021 Uiso 1 1 calc R U . . .
C3 C 0.90212(16) -0.03216(12) 0.56273(12) 0.0126(4) Uani 1 1 d . . . . .
C34 C 0.54905(17) 0.29514(13) 0.33503(12) 0.0135(4) Uani 1 1 d . . . . .
C4 C 0.99456(17) -0.05910(13) 0.60270(12) 0.0155(4) Uani 1 1 d . . . . .
H4 H 1.016271 -0.104701 0.574619 0.019 Uiso 1 1 calc R U . . .
C23 C 0.50580(18) -0.14410(13) 0.21330(13) 0.0202(4) Uani 1 1 d . . . . .
H23 H 0.543188 -0.185631 0.234172 0.024 Uiso 1 1 calc R U . . .
C19 C 0.4699(2) -0.00081(15) 0.23184(14) 0.0254(5) Uani 1 1 d . . . . .
H19 H 0.480929 0.055329 0.265865 0.031 Uiso 1 1 calc R U . . .
C61 C 0.88163(18) 0.54966(13) 0.19729(12) 0.0177(4) Uani 1 1 d . . . . .
H61 H 0.925917 0.518695 0.174286 0.021 Uiso 1 1 calc R U . . .
C40 C 0.34324(18) 0.19831(14) 0.26680(13) 0.0195(4) Uani 1 1 d . . . . .
H40 H 0.370782 0.166719 0.229053 0.023 Uiso 1 1 calc R U . . .
C16 C 0.57485(18) 0.34572(14) 0.59636(13) 0.0198(4) Uani 1 1 d . . . . .
H16 H 0.562140 0.318464 0.540637 0.024 Uiso 1 1 calc R U . . .
C1 C 0.83802(19) -0.15980(14) 0.43407(13) 0.0204(4) Uani 1 1 d . . . . .
H1A H 0.795823 -0.211320 0.455228 0.031 Uiso 1 1 calc R U . . .
H1B H 0.919957 -0.156816 0.444746 0.031 Uiso 1 1 calc R U . . .
H1C H 0.802983 -0.167991 0.374406 0.031 Uiso 1 1 calc R U . . .
C42 C 0.80853(18) 0.05828(13) 0.11461(12) 0.0168(4) Uani 1 1 d . . . . .
C7 C 0.92281(16) 0.06759(12) 0.68174(12) 0.0130(4) Uani 1 1 d . . . . .
C62 C 0.9362(2) 0.63698(14) 0.24374(13) 0.0215(4) Uani 1 1 d . . . . .
H62 H 1.017399 0.665697 0.252593 0.026 Uiso 1 1 calc R U . . .
C48 C 0.76820(18) 0.38149(13) 0.05055(12) 0.0158(4) Uani 1 1 d . . . . .
C26 C 1.02327(17) 0.35649(13) 0.25258(12) 0.0140(4) Uani 1 1 d . . . . .
C6 C 1.01670(17) 0.04361(13) 0.72507(12) 0.0161(4) Uani 1 1 d . . . . .
H6 H 1.054034 0.069535 0.781825 0.019 Uiso 1 1 calc R U . . .
C22 C 0.4329(2) -0.16576(15) 0.13312(14) 0.0263(5) Uani 1 1 d . . . . .
H22 H 0.418760 -0.222927 0.099585 0.032 Uiso 1 1 calc R U . . .
C36 C 0.37996(18) 0.31649(14) 0.38272(13) 0.0195(4) Uani 1 1 d . . . . .
H36 H 0.432253 0.366838 0.423833 0.023 Uiso 1 1 calc R U . . .
C20 C 0.3998(2) -0.02220(17) 0.15118(15) 0.0342(6) Uani 1 1 d . . . . .
H20 H 0.364384 0.020065 0.129491 0.041 Uiso 1 1 calc R U . . .
C9 C 0.9072(2) 0.15809(15) 0.81282(12) 0.0217(5) Uani 1 1 d . . . . .
H9A H 0.987439 0.199882 0.833565 0.033 Uiso 1 1 calc R U . . .
H9B H 0.901152 0.103010 0.836868 0.033 Uiso 1 1 calc R U . . .
H9C H 0.853917 0.187961 0.828382 0.033 Uiso 1 1 calc R U . . .
C53 C 0.81288(18) 0.30991(14) 0.04208(13) 0.0195(4) Uani 1 1 d . . . . .
H53 H 0.801239 0.264918 0.075652 0.023 Uiso 1 1 calc R U . . .
C37 C 0.26166(19) 0.28865(15) 0.37715(14) 0.0239(5) Uani 1 1 d . . . . .
H37 H 0.233727 0.319252 0.415319 0.029 Uiso 1 1 calc R U . . .
C2 C 0.83086(16) -0.07330(12) 0.47650(12) 0.0133(4) Uani 1 1 d . . . . .
C35 C 0.42203(17) 0.27073(13) 0.32812(12) 0.0153(4) Uani 1 1 d . . . . .
C38 C 0.18431(19) 0.21673(15) 0.31645(15) 0.0256(5) Uani 1 1 d . . . . .
H38 H 0.103560 0.197906 0.313014 0.031 Uiso 1 1 calc R U . . .
C14 C 0.55192(19) 0.45807(14) 0.69456(14) 0.0230(5) Uani 1 1 d . . . . .
H14 H 0.525111 0.508069 0.706030 0.028 Uiso 1 1 calc R U . . .
C60 C 0.76217(18) 0.50668(13) 0.18393(12) 0.0159(4) Uani 1 1 d . . . . .
C41 C 0.83407(17) 0.14137(13) 0.17803(12) 0.0148(4) Uani 1 1 d . . . . .
C43 C 0.7142(2) -0.01719(15) 0.10844(15) 0.0290(5) Uani 1 1 d . . . . .
H43 H 0.666582 -0.016202 0.144541 0.035 Uiso 1 1 calc R U . . .
C66 C 0.59890(18) -0.10682(13) 0.55849(14) 0.0201(4) Uani 1 1 d D . . . .
H66A H 0.577120 -0.129138 0.498752 0.030 Uiso 1 1 calc R U . . .
H66B H 0.536640 -0.138972 0.581077 0.030 Uiso 1 1 calc R U . . .
H66C H 0.671433 -0.117879 0.585027 0.030 Uiso 1 1 calc R U . . .
C13 C 0.60781(19) 0.42440(14) 0.75853(14) 0.0224(5) Uani 1 1 d . . . . .
H13 H 0.618220 0.450899 0.814083 0.027 Uiso 1 1 calc R U . . .
C52 C 0.8747(2) 0.30417(16) -0.01563(14) 0.0256(5) Uani 1 1 d . . . . .
H52 H 0.905966 0.255588 -0.021131 0.031 Uiso 1 1 calc R U . . .
C25 C 1.11424(19) 0.36964(14) 0.20761(13) 0.0208(4) Uani 1 1 d . . . . .
H25A H 1.190798 0.381797 0.247088 0.031 Uiso 1 1 calc R U . . .
H25B H 1.114862 0.421359 0.179279 0.031 Uiso 1 1 calc R U . . .
H25C H 1.096886 0.314408 0.166871 0.031 Uiso 1 1 calc R U . . .
C47 C 0.8779(2) 0.05558(15) 0.06153(14) 0.0252(5) Uani 1 1 d . . . . .
H47 H 0.943949 0.106758 0.066029 0.030 Uiso 1 1 calc R U . . .
C65 C 0.69780(19) 0.55316(14) 0.21741(13) 0.0201(4) Uani 1 1 d . . . . .
H65 H 0.616521 0.524873 0.208592 0.024 Uiso 1 1 calc R U . . .
C63 C 0.8713(2) 0.68201(14) 0.27715(14) 0.0258(5) Uani 1 1 d . . . . .
H63 H 0.908315 0.741552 0.309529 0.031 Uiso 1 1 calc R U . . .
C15 C 0.53513(19) 0.41846(14) 0.61341(14) 0.0237(5) Uani 1 1 d . . . . .
H15 H 0.496232 0.441229 0.569249 0.028 Uiso 1 1 calc R U . . .
C49 C 0.7859(2) 0.44746(14) 0.00097(14) 0.0247(5) Uani 1 1 d . . . . .
H49 H 0.756134 0.496884 0.006771 0.030 Uiso 1 1 calc R U . . .
C21 C 0.3810(2) -0.10460(17) 0.10199(15) 0.0325(6) Uani 1 1 d . . . . .
H21 H 0.332283 -0.119143 0.046749 0.039 Uiso 1 1 calc R U . . .
C45 C 0.7565(2) -0.09619(16) -0.00351(15) 0.0329(6) Uani 1 1 d . . . . .
H45 H 0.738072 -0.148978 -0.044274 0.040 Uiso 1 1 calc R U . . .
C51 C 0.8906(2) 0.36904(16) -0.06479(14) 0.0302(5) Uani 1 1 d . . . . .
H51 H 0.932011 0.364517 -0.104599 0.036 Uiso 1 1 calc R U . . .
C46 C 0.8510(2) -0.02135(16) 0.00238(14) 0.0294(5) Uani 1 1 d . . . . .
H46 H 0.897826 -0.022591 -0.034283 0.035 Uiso 1 1 calc R U . . .
C54 C 0.54517(18) 0.37106(13) 0.08624(13) 0.0170(4) Uani 1 1 d . . . . .
C64 C 0.7524(2) 0.64052(14) 0.26351(14) 0.0252(5) Uani 1 1 d . . . . .
H64 H 0.708231 0.672158 0.285879 0.030 Uiso 1 1 calc R U . . .
C39 C 0.22490(19) 0.17226(15) 0.26073(14) 0.0241(5) Uani 1 1 d . . . . .
H39 H 0.171656 0.123754 0.218193 0.029 Uiso 1 1 calc R U . . .
C55 C 0.47292(19) 0.35050(15) 0.13774(14) 0.0231(5) Uani 1 1 d . . . . .
H55 H 0.504904 0.344794 0.192935 0.028 Uiso 1 1 calc R U . . .
C50 C 0.8468(2) 0.44055(16) -0.05666(14) 0.0314(6) Uani 1 1 d . . . . .
H50 H 0.858512 0.485103 -0.090645 0.038 Uiso 1 1 calc R U . . .
C56 C 0.3545(2) 0.33829(15) 0.10891(15) 0.0278(5) Uani 1 1 d . . . . .
H56 H 0.306185 0.325994 0.144772 0.033 Uiso 1 1 calc R U . . .
C44 C 0.6889(2) -0.09456(16) 0.04948(17) 0.0386(6) Uani 1 1 d . . . . .
H44 H 0.624441 -0.146656 0.045810 0.046 Uiso 1 1 calc R U . . .
C57 C 0.3075(2) 0.34402(15) 0.02840(16) 0.0312(6) Uani 1 1 d . . . . .
H57 H 0.226378 0.335267 0.008541 0.037 Uiso 1 1 calc R U . . .
C59 C 0.4966(2) 0.37673(15) 0.00498(14) 0.0265(5) Uani 1 1 d . . . . .
H59 H 0.544716 0.390345 -0.030884 0.032 Uiso 1 1 calc R U . . .
C58 C 0.3778(2) 0.36251(16) -0.02376(16) 0.0338(6) Uani 1 1 d . . . . .
H58 H 0.344632 0.365488 -0.079582 0.041 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
Er1 O1 2.3050(13) . ?
Er1 O4 2.3115(13) . ?
Er1 O2 2.2451(13) . ?
Er1 O3 2.3833(13) . ?
Er1 O8 2.3341(13) . ?
Er1 N2 2.4442(15) . ?
Er1 N4 2.4699(16) . ?
Er1 C24 2.7464(19) . ?
Er1 N3 2.4674(16) . ?
Er2 O5 2.3660(14) . ?
Er2 O7 2.2939(13) . ?
Er2 O6 2.2578(13) . ?
Er2 O9 2.3146(14) . ?
Er2 O3 2.3852(13) . ?
Er2 N9 2.4451(15) . ?
Er2 N8 2.4607(15) . ?
Er2 N7 2.4482(16) . ?
Er2 C24 2.7747(19) . ?
P1 O9 1.4966(14) . ?
P1 C48 1.795(2) . ?
P1 C60 1.8009(19) . ?
P1 C54 1.801(2) . ?
O1 C17 1.297(2) . ?
O4 C24 1.274(2) . ?
O5 C24 1.268(2) . ?
O7 C34 1.275(2) . ?
O2 C10 1.287(2) . ?
O6 C41 1.283(2) . ?
O3 C24 1.316(2) . ?
O8 H8 0.869(9) . ?
O8 C66 1.435(2) . ?
N1 N2 1.389(2) . ?
N1 C17 1.312(3) . ?
N5 N4 1.394(2) . ?
N5 C10 1.321(3) . ?
N9 N10 1.391(2) . ?
N9 C32 1.290(2) . ?
N2 C2 1.286(3) . ?
N8 C31 1.350(2) . ?
N8 C27 1.345(2) . ?
N4 C8 1.285(3) . ?
N7 N6 1.390(2) . ?
N7 C26 1.294(2) . ?
N10 C34 1.333(2) . ?
C17 C18 1.489(3) . ?
N6 C41 1.324(3) . ?
C30 H30 0.9500 . ?
C30 C29 1.385(3) . ?
C30 C31 1.392(3) . ?
N3 C3 1.348(2) . ?
N3 C7 1.349(2) . ?
C29 H29 0.9500 . ?
C29 C28 1.387(3) . ?
C10 C11 1.488(3) . ?
C31 C32 1.479(3) . ?
C11 C12 1.401(3) . ?
C11 C16 1.393(3) . ?
C32 C33 1.497(3) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C18 C23 1.391(3) . ?
C18 C19 1.385(3) . ?
C27 C28 1.394(3) . ?
C27 C26 1.482(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.393(3) . ?
C5 H5 0.9500 . ?
C5 C4 1.384(3) . ?
C5 C6 1.385(3) . ?
C8 C7 1.479(3) . ?
C8 C9 1.500(3) . ?
C28 H28 0.9500 . ?
C3 C4 1.388(3) . ?
C3 C2 1.482(3) . ?
C34 C35 1.491(3) . ?
C4 H4 0.9500 . ?
C23 H23 0.9500 . ?
C23 C22 1.388(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.383(3) . ?
C61 H61 0.9500 . ?
C61 C62 1.387(3) . ?
C61 C60 1.399(3) . ?
C40 H40 0.9500 . ?
C40 C35 1.397(3) . ?
C40 C39 1.388(3) . ?
C16 H16 0.9500 . ?
C16 C15 1.389(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.494(2) . ?
C42 C41 1.496(3) . ?
C42 C43 1.380(3) . ?
C42 C47 1.393(3) . ?
C7 C6 1.395(3) . ?
C62 H62 0.9500 . ?
C62 C63 1.387(3) . ?
C48 C53 1.389(3) . ?
C48 C49 1.398(3) . ?
C26 C25 1.490(3) . ?
C6 H6 0.9500 . ?
C22 H22 0.9500 . ?
C22 C21 1.378(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.390(3) . ?
C36 C35 1.393(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.381(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C53 H53 0.9500 . ?
C53 C52 1.392(3) . ?
C37 H37 0.9500 . ?
C37 C38 1.383(3) . ?
C38 H38 0.9500 . ?
C38 C39 1.383(3) . ?
C14 H14 0.9500 . ?
C14 C13 1.380(3) . ?
C14 C15 1.388(3) . ?
C60 C65 1.396(3) . ?
C43 H43 0.9500 . ?
C43 C44 1.389(3) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C13 H13 0.9500 . ?
C52 H52 0.9500 . ?
C52 C51 1.378(3) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C47 H47 0.9500 . ?
C47 C46 1.382(3) . ?
C65 H65 0.9500 . ?
C65 C64 1.386(3) . ?
C63 H63 0.9500 . ?
C63 C64 1.388(3) . ?
C15 H15 0.9500 . ?
C49 H49 0.9500 . ?
C49 C50 1.385(3) . ?
C21 H21 0.9500 . ?
C45 H45 0.9500 . ?
C45 C46 1.377(4) . ?
C45 C44 1.373(4) . ?
C51 H51 0.9500 . ?
C51 C50 1.380(3) . ?
C46 H46 0.9500 . ?
C54 C55 1.394(3) . ?
C54 C59 1.390(3) . ?
C64 H64 0.9500 . ?
C39 H39 0.9500 . ?
C55 H55 0.9500 . ?
C55 C56 1.389(3) . ?
C50 H50 0.9500 . ?
C56 H56 0.9500 . ?
C56 C57 1.375(3) . ?
C44 H44 0.9500 . ?
C57 H57 0.9500 . ?
C57 C58 1.383(4) . ?
C59 H59 0.9500 . ?
C59 C58 1.387(3) . ?
C58 H58 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Er1 O4 124.51(5) . . ?
O1 Er1 O3 74.25(5) . . ?
O1 Er1 O8 79.51(5) . . ?
O1 Er1 N2 64.28(5) . . ?
O1 Er1 N4 151.96(5) . . ?
O1 Er1 C24 99.77(5) . . ?
O1 Er1 N3 124.54(5) . . ?
O4 Er1 O3 56.08(4) . . ?
O4 Er1 O8 151.62(5) . . ?
O4 Er1 N2 93.13(5) . . ?
O4 Er1 N4 82.38(5) . . ?
O4 Er1 C24 27.49(5) . . ?
O4 Er1 N3 77.62(5) . . ?
O2 Er1 O1 99.09(5) . . ?
O2 Er1 O4 100.54(5) . . ?
O2 Er1 O3 86.18(5) . . ?
O2 Er1 O8 88.73(5) . . ?
O2 Er1 N2 162.80(5) . . ?
O2 Er1 N4 64.82(5) . . ?
O2 Er1 C24 94.75(5) . . ?
O2 Er1 N3 128.65(5) . . ?
O3 Er1 N2 92.94(5) . . ?
O3 Er1 N4 124.15(5) . . ?
O3 Er1 C24 28.61(5) . . ?
O3 Er1 N3 127.67(5) . . ?
O8 Er1 O3 152.09(5) . . ?
O8 Er1 N2 84.03(5) . . ?
O8 Er1 N4 77.42(5) . . ?
O8 Er1 C24 176.53(5) . . ?
O8 Er1 N3 75.72(5) . . ?
N2 Er1 N4 128.04(5) . . ?
N2 Er1 C24 92.60(5) . . ?
N2 Er1 N3 64.40(5) . . ?
N4 Er1 C24 104.18(5) . . ?
N3 Er1 N4 64.09(5) . . ?
N3 Er1 C24 102.11(5) . . ?
O5 Er2 O3 55.35(4) . . ?
O5 Er2 N9 96.72(5) . . ?
O5 Er2 N8 71.24(5) . . ?
O5 Er2 N7 76.95(5) . . ?
O5 Er2 C24 27.09(5) . . ?
O7 Er2 O5 130.49(5) . . ?
O7 Er2 O9 79.58(5) . . ?
O7 Er2 O3 78.49(5) . . ?
O7 Er2 N9 65.09(5) . . ?
O7 Er2 N8 126.66(5) . . ?
O7 Er2 N7 151.27(5) . . ?
O7 Er2 C24 105.08(5) . . ?
O6 Er2 O5 98.83(5) . . ?
O6 Er2 O7 97.92(5) . . ?
O6 Er2 O9 87.68(5) . . ?
O6 Er2 O3 89.95(5) . . ?
O6 Er2 N9 162.16(5) . . ?
O6 Er2 N8 129.62(5) . . ?
O6 Er2 N7 65.25(5) . . ?
O6 Er2 C24 95.62(5) . . ?
O9 Er2 O5 147.14(5) . . ?
O9 Er2 O3 157.40(4) . . ?
O9 Er2 N9 83.98(5) . . ?
O9 Er2 N8 79.80(5) . . ?
O9 Er2 N7 76.75(5) . . ?
O9 Er2 C24 173.80(5) . . ?
O3 Er2 N9 91.72(5) . . ?
O3 Er2 N8 118.18(5) . . ?
O3 Er2 N7 122.25(5) . . ?
O3 Er2 C24 28.27(5) . . ?
N9 Er2 N8 64.22(5) . . ?
N9 Er2 N7 127.37(5) . . ?
N9 Er2 C24 94.23(5) . . ?
N8 Er2 C24 94.07(5) . . ?
N7 Er2 N8 64.39(5) . . ?
N7 Er2 C24 99.84(5) . . ?
O9 P1 C48 111.32(9) . . ?
O9 P1 C60 112.63(9) . . ?
O9 P1 C54 110.56(9) . . ?
C48 P1 C60 105.05(9) . . ?
C48 P1 C54 109.98(10) . . ?
C60 P1 C54 107.09(9) . . ?
C17 O1 Er1 119.10(12) . . ?
C24 O4 Er1 95.62(11) . . ?
C24 O5 Er2 94.72(11) . . ?
C34 O7 Er2 120.32(12) . . ?
C10 O2 Er1 122.36(12) . . ?
C41 O6 Er2 120.70(12) . . ?
P1 O9 Er2 159.96(8) . . ?
Er1 O3 Er2 176.08(6) . . ?
C24 O3 Er1 91.20(11) . . ?
C24 O3 Er2 92.55(11) . . ?
Er1 O8 H8 122.2(11) . . ?
C66 O8 Er1 125.69(11) . . ?
C66 O8 H8 106.5(11) . . ?
C17 N1 N2 109.37(15) . . ?
C10 N5 N4 108.71(15) . . ?
N10 N9 Er2 119.09(11) . . ?
C32 N9 Er2 123.36(13) . . ?
C32 N9 N10 117.55(16) . . ?
N1 N2 Er1 118.57(11) . . ?
C2 N2 Er1 123.76(13) . . ?
C2 N2 N1 117.52(15) . . ?
C31 N8 Er2 119.27(12) . . ?
C27 N8 Er2 119.93(12) . . ?
C27 N8 C31 119.66(16) . . ?
N5 N4 Er1 118.33(11) . . ?
C8 N4 Er1 123.50(12) . . ?
C8 N4 N5 117.95(16) . . ?
N6 N7 Er2 118.45(11) . . ?
C26 N7 Er2 123.84(12) . . ?
C26 N7 N6 117.49(16) . . ?
Er1 C24 Er2 119.35(7) . . ?
O4 C24 Er1 56.89(9) . . ?
O4 C24 Er2 175.84(14) . . ?
O4 C24 O3 117.00(17) . . ?
O5 C24 Er1 176.20(13) . . ?
O5 C24 Er2 58.19(10) . . ?
O5 C24 O4 125.66(17) . . ?
O5 C24 O3 117.34(17) . . ?
O3 C24 Er1 60.18(9) . . ?
O3 C24 Er2 59.18(9) . . ?
C34 N10 N9 108.68(15) . . ?
O1 C17 N1 124.99(18) . . ?
O1 C17 C18 117.94(17) . . ?
N1 C17 C18 117.07(16) . . ?
C41 N6 N7 108.64(15) . . ?
C29 C30 H30 120.6 . . ?
C29 C30 C31 118.87(18) . . ?
C31 C30 H30 120.6 . . ?
C3 N3 Er1 119.96(13) . . ?
C3 N3 C7 119.10(16) . . ?
C7 N3 Er1 120.49(12) . . ?
C30 C29 H29 120.1 . . ?
C30 C29 C28 119.82(18) . . ?
C28 C29 H29 120.1 . . ?
O2 C10 N5 125.70(17) . . ?
O2 C10 C11 116.97(17) . . ?
N5 C10 C11 117.25(17) . . ?
N8 C31 C30 121.37(18) . . ?
N8 C31 C32 115.77(16) . . ?
C30 C31 C32 122.82(17) . . ?
C12 C11 C10 121.50(18) . . ?
C16 C11 C10 119.06(18) . . ?
C16 C11 C12 119.34(18) . . ?
N9 C32 C31 114.69(16) . . ?
N9 C32 C33 124.12(18) . . ?
C31 C32 C33 121.11(17) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C23 C18 C17 121.30(19) . . ?
C19 C18 C17 118.87(18) . . ?
C19 C18 C23 119.8(2) . . ?
N8 C27 C28 121.76(18) . . ?
N8 C27 C26 115.82(16) . . ?
C28 C27 C26 122.41(18) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 C11 119.6(2) . . ?
C13 C12 H12 120.2 . . ?
C4 C5 H5 120.4 . . ?
C4 C5 C6 119.25(19) . . ?
C6 C5 H5 120.4 . . ?
N4 C8 C7 115.00(17) . . ?
N4 C8 C9 125.04(17) . . ?
C7 C8 C9 119.92(17) . . ?
C29 C28 C27 118.46(19) . . ?
C29 C28 H28 120.8 . . ?
C27 C28 H28 120.8 . . ?
N3 C3 C4 121.83(17) . . ?
N3 C3 C2 115.29(16) . . ?
C4 C3 C2 122.87(16) . . ?
O7 C34 N10 126.41(18) . . ?
O7 C34 C35 117.95(17) . . ?
N10 C34 C35 115.60(16) . . ?
C5 C4 C3 119.04(17) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
C18 C23 H23 120.1 . . ?
C22 C23 C18 119.7(2) . . ?
C22 C23 H23 120.1 . . ?
C18 C19 H19 120.0 . . ?
C20 C19 C18 119.9(2) . . ?
C20 C19 H19 120.0 . . ?
C62 C61 H61 119.6 . . ?
C62 C61 C60 120.76(19) . . ?
C60 C61 H61 119.6 . . ?
C35 C40 H40 119.8 . . ?
C39 C40 H40 119.8 . . ?
C39 C40 C35 120.4(2) . . ?
C11 C16 H16 119.9 . . ?
C15 C16 C11 120.23(19) . . ?
C15 C16 H16 119.9 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
C43 C42 C41 119.36(19) . . ?
C43 C42 C47 119.30(19) . . ?
C47 C42 C41 121.34(18) . . ?
N3 C7 C8 115.60(17) . . ?
N3 C7 C6 121.52(17) . . ?
C6 C7 C8 122.87(17) . . ?
C61 C62 H62 120.3 . . ?
C63 C62 C61 119.5(2) . . ?
C63 C62 H62 120.3 . . ?
C53 C48 P1 117.93(15) . . ?
C53 C48 C49 119.66(19) . . ?
C49 C48 P1 122.26(16) . . ?
N7 C26 C27 114.38(17) . . ?
N7 C26 C25 124.94(17) . . ?
C27 C26 C25 120.63(17) . . ?
C5 C6 C7 118.96(18) . . ?
C5 C6 H6 120.5 . . ?
C7 C6 H6 120.5 . . ?
C23 C22 H22 119.9 . . ?
C21 C22 C23 120.2(2) . . ?
C21 C22 H22 119.9 . . ?
C37 C36 H36 119.9 . . ?
C37 C36 C35 120.1(2) . . ?
C35 C36 H36 119.9 . . ?
C19 C20 H20 119.8 . . ?
C21 C20 C19 120.4(2) . . ?
C21 C20 H20 119.8 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C48 C53 H53 120.0 . . ?
C48 C53 C52 119.9(2) . . ?
C52 C53 H53 120.0 . . ?
C36 C37 H37 119.8 . . ?
C38 C37 C36 120.5(2) . . ?
C38 C37 H37 119.8 . . ?
N2 C2 C3 115.27(16) . . ?
N2 C2 C1 123.88(18) . . ?
C3 C2 C1 120.75(17) . . ?
C40 C35 C34 119.20(18) . . ?
C36 C35 C34 121.77(18) . . ?
C36 C35 C40 119.00(19) . . ?
C37 C38 H38 120.1 . . ?
C37 C38 C39 119.8(2) . . ?
C39 C38 H38 120.1 . . ?
C13 C14 H14 120.2 . . ?
C13 C14 C15 119.62(19) . . ?
C15 C14 H14 120.2 . . ?
C61 C60 P1 118.91(15) . . ?
C65 C60 P1 121.80(16) . . ?
C65 C60 C61 119.10(18) . . ?
O6 C41 N6 126.24(17) . . ?
O6 C41 C42 118.00(17) . . ?
N6 C41 C42 115.76(17) . . ?
C42 C43 H43 120.0 . . ?
C42 C43 C44 120.0(2) . . ?
C44 C43 H43 120.0 . . ?
O8 C66 H66A 109.5 . . ?
O8 C66 H66B 109.5 . . ?
O8 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C12 C13 H13 119.6 . . ?
C14 C13 C12 120.8(2) . . ?
C14 C13 H13 119.6 . . ?
C53 C52 H52 120.0 . . ?
C51 C52 C53 119.9(2) . . ?
C51 C52 H52 120.0 . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
C26 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C42 C47 H47 119.9 . . ?
C46 C47 C42 120.2(2) . . ?
C46 C47 H47 119.9 . . ?
C60 C65 H65 120.0 . . ?
C64 C65 C60 120.0(2) . . ?
C64 C65 H65 120.0 . . ?
C62 C63 H63 119.8 . . ?
C62 C63 C64 120.33(19) . . ?
C64 C63 H63 119.8 . . ?
C16 C15 H15 119.8 . . ?
C14 C15 C16 120.4(2) . . ?
C14 C15 H15 119.8 . . ?
C48 C49 H49 120.1 . . ?
C50 C49 C48 119.8(2) . . ?
C50 C49 H49 120.1 . . ?
C22 C21 C20 119.9(2) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C46 C45 H45 120.0 . . ?
C44 C45 H45 120.0 . . ?
C44 C45 C46 120.0(2) . . ?
C52 C51 H51 119.7 . . ?
C52 C51 C50 120.5(2) . . ?
C50 C51 H51 119.7 . . ?
C47 C46 H46 119.9 . . ?
C45 C46 C47 120.1(2) . . ?
C45 C46 H46 119.9 . . ?
C55 C54 P1 116.90(16) . . ?
C59 C54 P1 123.99(17) . . ?
C59 C54 C55 119.1(2) . . ?
C65 C64 C63 120.3(2) . . ?
C65 C64 H64 119.9 . . ?
C63 C64 H64 119.9 . . ?
C40 C39 H39 119.9 . . ?
C38 C39 C40 120.2(2) . . ?
C38 C39 H39 119.9 . . ?
C54 C55 H55 119.8 . . ?
C56 C55 C54 120.5(2) . . ?
C56 C55 H55 119.8 . . ?
C49 C50 H50 119.9 . . ?
C51 C50 C49 120.1(2) . . ?
C51 C50 H50 119.9 . . ?
C55 C56 H56 120.1 . . ?
C57 C56 C55 119.9(2) . . ?
C57 C56 H56 120.1 . . ?
C43 C44 H44 119.8 . . ?
C45 C44 C43 120.4(2) . . ?
C45 C44 H44 119.8 . . ?
C56 C57 H57 119.9 . . ?
C56 C57 C58 120.2(2) . . ?
C58 C57 H57 119.9 . . ?
C54 C59 H59 120.0 . . ?
C58 C59 C54 120.0(2) . . ?
C58 C59 H59 120.0 . . ?
C57 C58 C59 120.4(2) . . ?
C57 C58 H58 119.8 . . ?
C59 C58 H58 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
Er1 O1 C17 N1 18.2(2) . . . . ?
Er1 O1 C17 C18 -161.12(13) . . . . ?
Er1 O4 C24 O5 -176.59(16) . . . . ?
Er1 O4 C24 O3 3.10(16) . . . . ?
Er1 O2 C10 N5 -3.7(3) . . . . ?
Er1 O2 C10 C11 173.01(12) . . . . ?
Er1 O3 C24 Er2 178.88(7) . . . . ?
Er1 O3 C24 O4 -2.99(16) . . . . ?
Er1 O3 C24 O5 176.72(14) . . . . ?
Er1 N2 C2 C3 -3.6(2) . . . . ?
Er1 N2 C2 C1 172.53(14) . . . . ?
Er1 N4 C8 C7 7.8(2) . . . . ?
Er1 N4 C8 C9 -170.04(15) . . . . ?
Er1 N3 C3 C4 167.75(14) . . . . ?
Er1 N3 C3 C2 -13.6(2) . . . . ?
Er1 N3 C7 C8 12.4(2) . . . . ?
Er1 N3 C7 C6 -167.38(14) . . . . ?
Er2 O5 C24 O4 -178.13(16) . . . . ?
Er2 O5 C24 O3 2.18(16) . . . . ?
Er2 O7 C34 N10 3.4(3) . . . . ?
Er2 O7 C34 C35 -179.34(12) . . . . ?
Er2 O6 C41 N6 8.6(3) . . . . ?
Er2 O6 C41 C42 -170.43(13) . . . . ?
Er2 O3 C24 Er1 -178.88(7) . . . . ?
Er2 O3 C24 O4 178.13(14) . . . . ?
Er2 O3 C24 O5 -2.16(16) . . . . ?
Er2 N9 N10 C34 -6.2(2) . . . . ?
Er2 N9 C32 C31 8.6(2) . . . . ?
Er2 N9 C32 C33 -174.60(15) . . . . ?
Er2 N8 C31 C30 165.98(15) . . . . ?
Er2 N8 C31 C32 -16.3(2) . . . . ?
Er2 N8 C27 C28 -165.95(15) . . . . ?
Er2 N8 C27 C26 15.2(2) . . . . ?
Er2 N7 N6 C41 -4.8(2) . . . . ?
Er2 N7 C26 C27 4.0(2) . . . . ?
Er2 N7 C26 C25 -173.44(15) . . . . ?
P1 C48 C53 C52 -175.67(16) . . . . ?
P1 C48 C49 C50 175.96(18) . . . . ?
P1 C60 C65 C64 174.78(17) . . . . ?
P1 C54 C55 C56 177.70(16) . . . . ?
P1 C54 C59 C58 -179.04(17) . . . . ?
O1 C17 C18 C23 -153.10(19) . . . . ?
O1 C17 C18 C19 29.1(3) . . . . ?
O7 C34 C35 C40 -14.7(3) . . . . ?
O7 C34 C35 C36 163.43(19) . . . . ?
O2 C10 C11 C12 170.98(18) . . . . ?
O2 C10 C11 C16 -12.7(3) . . . . ?
O9 P1 C48 C53 8.94(19) . . . . ?
O9 P1 C48 C49 -166.54(17) . . . . ?
O9 P1 C60 C61 81.99(17) . . . . ?
O9 P1 C60 C65 -93.10(18) . . . . ?
O9 P1 C54 C55 39.60(17) . . . . ?
O9 P1 C54 C59 -140.99(17) . . . . ?
N1 N2 C2 C3 -179.19(15) . . . . ?
N1 N2 C2 C1 -3.0(3) . . . . ?
N1 C17 C18 C23 27.5(3) . . . . ?
N1 C17 C18 C19 -150.3(2) . . . . ?
N5 N4 C8 C7 -177.70(15) . . . . ?
N5 N4 C8 C9 4.5(3) . . . . ?
N5 C10 C11 C12 -12.0(3) . . . . ?
N5 C10 C11 C16 164.30(18) . . . . ?
N9 N10 C34 O7 2.1(3) . . . . ?
N9 N10 C34 C35 -175.27(16) . . . . ?
N2 N1 C17 O1 -3.3(3) . . . . ?
N2 N1 C17 C18 176.06(16) . . . . ?
N8 C31 C32 N9 5.3(3) . . . . ?
N8 C31 C32 C33 -171.58(18) . . . . ?
N8 C27 C28 C29 0.2(3) . . . . ?
N8 C27 C26 N7 -12.4(3) . . . . ?
N8 C27 C26 C25 165.20(18) . . . . ?
N4 N5 C10 O2 2.2(3) . . . . ?
N4 N5 C10 C11 -174.52(16) . . . . ?
N4 C8 C7 N3 -12.9(3) . . . . ?
N4 C8 C7 C6 166.87(18) . . . . ?
N7 N6 C41 O6 -2.1(3) . . . . ?
N7 N6 C41 C42 177.00(16) . . . . ?
N10 N9 C32 C31 -172.23(16) . . . . ?
N10 N9 C32 C33 4.5(3) . . . . ?
N10 C34 C35 C40 162.91(19) . . . . ?
N10 C34 C35 C36 -19.0(3) . . . . ?
C17 N1 N2 Er1 -12.14(19) . . . . ?
C17 N1 N2 C2 163.66(17) . . . . ?
C17 C18 C23 C22 -178.32(19) . . . . ?
C17 C18 C19 C20 176.7(2) . . . . ?
N6 N7 C26 C27 178.57(16) . . . . ?
N6 N7 C26 C25 1.1(3) . . . . ?
C30 C29 C28 C27 -2.2(3) . . . . ?
C30 C31 C32 N9 -177.05(19) . . . . ?
C30 C31 C32 C33 6.1(3) . . . . ?
N3 C3 C4 C5 0.2(3) . . . . ?
N3 C3 C2 N2 11.1(2) . . . . ?
N3 C3 C2 C1 -165.17(18) . . . . ?
N3 C7 C6 C5 -0.9(3) . . . . ?
C29 C30 C31 N8 -0.1(3) . . . . ?
C29 C30 C31 C32 -177.66(19) . . . . ?
C10 N5 N4 Er1 0.10(19) . . . . ?
C10 N5 N4 C8 -174.72(17) . . . . ?
C10 C11 C12 C13 175.47(18) . . . . ?
C10 C11 C16 C15 -174.99(19) . . . . ?
C31 N8 C27 C28 1.8(3) . . . . ?
C31 N8 C27 C26 -177.07(17) . . . . ?
C31 C30 C29 C28 2.2(3) . . . . ?
C11 C12 C13 C14 -0.3(3) . . . . ?
C11 C16 C15 C14 -0.8(3) . . . . ?
C32 N9 N10 C34 174.65(18) . . . . ?
C18 C23 C22 C21 1.7(3) . . . . ?
C18 C19 C20 C21 1.6(4) . . . . ?
C27 N8 C31 C30 -1.8(3) . . . . ?
C27 N8 C31 C32 175.87(16) . . . . ?
C12 C11 C16 C15 1.4(3) . . . . ?
C8 C7 C6 C5 179.42(18) . . . . ?
C28 C27 C26 N7 168.77(19) . . . . ?
C28 C27 C26 C25 -13.6(3) . . . . ?
C3 N3 C7 C8 -175.30(17) . . . . ?
C3 N3 C7 C6 5.0(3) . . . . ?
C4 C5 C6 C7 -3.6(3) . . . . ?
C4 C3 C2 N2 -170.23(18) . . . . ?
C4 C3 C2 C1 13.5(3) . . . . ?
C23 C18 C19 C20 -1.1(3) . . . . ?
C23 C22 C21 C20 -1.2(4) . . . . ?
C19 C18 C23 C22 -0.6(3) . . . . ?
C19 C20 C21 C22 -0.5(4) . . . . ?
C61 C62 C63 C64 -0.7(3) . . . . ?
C61 C60 C65 C64 -0.3(3) . . . . ?
C16 C11 C12 C13 -0.9(3) . . . . ?
C42 C43 C44 C45 -0.7(4) . . . . ?
C42 C47 C46 C45 -1.0(4) . . . . ?
C7 N3 C3 C4 -4.6(3) . . . . ?
C7 N3 C3 C2 174.04(16) . . . . ?
C62 C61 C60 P1 -174.65(16) . . . . ?
C62 C61 C60 C65 0.6(3) . . . . ?
C62 C63 C64 C65 1.0(4) . . . . ?
C48 P1 O9 Er2 114.2(2) . . . . ?
C48 P1 C60 C61 -39.34(18) . . . . ?
C48 P1 C60 C65 145.57(17) . . . . ?
C48 P1 C54 C55 162.94(15) . . . . ?
C48 P1 C54 C59 -17.7(2) . . . . ?
C48 C53 C52 C51 -0.6(3) . . . . ?
C48 C49 C50 C51 -0.4(4) . . . . ?
C26 N7 N6 C41 -179.59(17) . . . . ?
C26 C27 C28 C29 179.00(19) . . . . ?
C6 C5 C4 C3 3.9(3) . . . . ?
C36 C37 C38 C39 -0.1(3) . . . . ?
C9 C8 C7 N3 165.06(17) . . . . ?
C9 C8 C7 C6 -15.2(3) . . . . ?
C53 C48 C49 C50 0.6(3) . . . . ?
C53 C52 C51 C50 0.8(4) . . . . ?
C37 C36 C35 C34 -176.52(19) . . . . ?
C37 C36 C35 C40 1.6(3) . . . . ?
C37 C38 C39 C40 1.5(3) . . . . ?
C2 C3 C4 C5 -178.39(18) . . . . ?
C35 C40 C39 C38 -1.3(3) . . . . ?
C35 C36 C37 C38 -1.4(3) . . . . ?
C60 P1 O9 Er2 -3.5(3) . . . . ?
C60 P1 C48 C53 131.11(16) . . . . ?
C60 P1 C48 C49 -44.4(2) . . . . ?
C60 P1 C54 C55 -83.44(17) . . . . ?
C60 P1 C54 C59 95.97(18) . . . . ?
C60 C61 C62 C63 -0.1(3) . . . . ?
C60 C65 C64 C63 -0.5(3) . . . . ?
C41 C42 C43 C44 179.5(2) . . . . ?
C41 C42 C47 C46 -178.7(2) . . . . ?
C43 C42 C41 O6 -3.0(3) . . . . ?
C43 C42 C41 N6 177.8(2) . . . . ?
C43 C42 C47 C46 1.2(3) . . . . ?
C13 C14 C15 C16 -0.4(3) . . . . ?
C52 C51 C50 C49 -0.3(4) . . . . ?
C47 C42 C41 O6 176.85(19) . . . . ?
C47 C42 C41 N6 -2.3(3) . . . . ?
C47 C42 C43 C44 -0.4(4) . . . . ?
C15 C14 C13 C12 1.0(3) . . . . ?
C49 C48 C53 C52 -0.1(3) . . . . ?
C46 C45 C44 C43 1.0(4) . . . . ?
C54 P1 O9 Er2 -123.2(2) . . . . ?
C54 P1 C48 C53 -113.96(17) . . . . ?
C54 P1 C48 C49 70.6(2) . . . . ?
C54 P1 C60 C61 -156.26(16) . . . . ?
C54 P1 C60 C65 28.6(2) . . . . ?
C54 C55 C56 C57 1.8(3) . . . . ?
C54 C59 C58 C57 1.0(3) . . . . ?
C39 C40 C35 C34 177.89(19) . . . . ?
C39 C40 C35 C36 -0.3(3) . . . . ?
C55 C54 C59 C58 0.4(3) . . . . ?
C55 C56 C57 C58 -0.4(3) . . . . ?
C56 C57 C58 C59 -1.0(4) . . . . ?
C44 C45 C46 C47 -0.1(4) . . . . ?
C59 C54 C55 C56 -1.7(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_mo_vs198_0m
_database_code_depnum_ccdc_archive 'CCDC 2378630'
loop_
_audit_author_name
_audit_author_address
'Vaibhav Singh'
;IISER Tirupati
India
;
_audit_update_record             
;
2024-08-20 deposited with the CCDC.	2025-02-04 downloaded from the CCDC.
;
_audit_creation_date             2024-03-31
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C49 H46 N10 O9 Y2, 2(C H4 O)'
_chemical_formula_sum            'C51 H54 N10 O11 Y2'
_chemical_formula_weight         1160.86
_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.9182(4)
_cell_length_b                   28.6706(10)
_cell_length_c                   15.0341(5)
_cell_angle_alpha                90
_cell_angle_beta                 108.2140(10)
_cell_angle_gamma                90
_cell_volume                     5289.2(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9240
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      26.29
_cell_measurement_theta_min      2.18
_shelx_estimated_absorpt_T_max   0.896
_shelx_estimated_absorpt_T_min   0.840
_exptl_absorpt_coefficient_mu    2.252
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1327 before and 0.0651 after correction.
The Ratio of minimum to maximum transmission is 0.8049.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic yellowish yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rhombohedral
_exptl_crystal_F_000             2384
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0776
_diffrn_reflns_av_unetI/netI     0.0569
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            58883
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.429
_diffrn_reflns_theta_min         2.185
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_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           1.4
_diffrn_source_power             0.07
_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                8721
_reflns_number_total             10866
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.792
_refine_diff_density_min         -0.272
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     687
_refine_ls_number_reflns         10866
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0357
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0243P)²+4.1794P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0778
_refine_ls_wR_factor_ref         0.0845
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 O8-H8
 0.87 with sigma of 0.01
 C48-H8
 1.90769 with sigma of 0.02
 Y1-H8
 2.904987 with sigma of 0.02
2.a Aromatic/amide H refined with riding coordinates:
 C12(H12), C16(H16), C30(H30), C5(H5), C19(H19), C28(H28), C6(H6), C23(H23),
 C29(H29), C4(H4), C40(H40), C47(H47), C36(H36), C13(H13), C15(H15), C20(H20),
 C14(H14), C22(H22), C37(H37), C39(H39), C38(H38), C46(H46), C21(H21), C43(H43),
  C44(H44), C45(H45)
2.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C33(H33A,H33B,H33C), C25(H25A,H25B,H25C), C9(H9A,H9B,H9C),
 C48(H48A,H48B,H48C), C51(H51A,H51B,H51C), C49(H49A,H49B,H49C), C50(H50A,H50B,
 H50C)
2.c Idealised tetrahedral OH refined as rotating group:
 O9(H9)
;
_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
Y2 Y 0.35547(2) 0.38639(2) 0.31383(2) 0.01314(7) Uani 1 1 d . . . . .
Y1 Y 0.21965(2) 0.50534(2) 0.08850(2) 0.01169(6) Uani 1 1 d D . . . .
O1 O 0.12763(14) 0.53111(6) 0.18325(13) 0.0169(4) Uani 1 1 d . . . . .
O5 O 0.46863(14) 0.44450(6) 0.28203(13) 0.0173(4) Uani 1 1 d . . . . .
O3 O 0.29240(14) 0.44829(6) 0.20623(13) 0.0169(4) Uani 1 1 d . . . . .
O2 O 0.12031(14) 0.43866(6) 0.03011(13) 0.0157(4) Uani 1 1 d . . . . .
O4 O 0.40020(14) 0.50345(6) 0.18191(13) 0.0154(4) Uani 1 1 d . . . . .
O8 O 0.07656(15) 0.53945(6) -0.02729(13) 0.0184(4) Uani 1 1 d D . . . .
H8 H 0.0182(13) 0.5500(10) -0.0177(13) 0.028 Uiso 1 1 d D U . . .
O6 O 0.17323(14) 0.37451(6) 0.28353(13) 0.0192(4) Uani 1 1 d . . . . .
O7 O 0.37708(15) 0.33543(6) 0.20684(13) 0.0190(4) Uani 1 1 d . . . . .
O9 O 0.35360(16) 0.32439(7) 0.42114(14) 0.0222(4) Uani 1 1 d . . . . .
H9 H 0.399369 0.327212 0.474636 0.033 Uiso 1 1 calc R U . . .
O11 O 0.19777(19) 0.17938(8) 0.18280(17) 0.0314(5) Uani 1 1 d . . . . .
N1 N 0.18698(18) 0.60759(7) 0.18847(16) 0.0166(5) Uani 1 1 d . . . . .
N2 N 0.24113(17) 0.58957(7) 0.12886(16) 0.0153(5) Uani 1 1 d . . . . .
N3 N 0.32071(17) 0.55192(7) 0.00428(15) 0.0141(4) Uani 1 1 d . . . . .
N4 N 0.27130(17) 0.46404(7) -0.03394(16) 0.0150(5) Uani 1 1 d . . . . .
N7 N 0.27501(18) 0.42618(8) 0.42083(16) 0.0174(5) Uani 1 1 d . . . . .
O10 O 0.4784(2) 0.32245(9) 0.60307(18) 0.0416(6) Uani 1 1 d . . . . .
N9 N 0.53774(18) 0.35202(7) 0.35348(16) 0.0161(5) Uani 1 1 d . . . . .
N5 N 0.23511(18) 0.41839(7) -0.05500(16) 0.0169(5) Uani 1 1 d . . . . .
N8 N 0.48278(17) 0.41005(7) 0.46544(16) 0.0163(5) Uani 1 1 d . . . . .
N6 N 0.16211(18) 0.42553(8) 0.40049(16) 0.0197(5) Uani 1 1 d . . . . .
N10 N 0.55927(18) 0.32154(7) 0.29004(16) 0.0173(5) Uani 1 1 d . . . . .
C7 C 0.3665(2) 0.53043(9) -0.05371(19) 0.0153(5) Uani 1 1 d . . . . .
C17 C 0.1308(2) 0.57349(9) 0.21132(18) 0.0152(5) Uani 1 1 d . . . . .
C24 C 0.3912(2) 0.46584(9) 0.22415(18) 0.0141(5) Uani 1 1 d . . . . .
C18 C 0.0716(2) 0.58445(9) 0.27916(19) 0.0164(5) Uani 1 1 d . . . . .
C2 C 0.2892(2) 0.61845(9) 0.08878(18) 0.0154(5) Uani 1 1 d . . . . .
C31 C 0.5889(2) 0.39831(9) 0.48810(19) 0.0185(6) Uani 1 1 d . . . . .
C32 C 0.6165(2) 0.36271(9) 0.4271(2) 0.0184(6) Uani 1 1 d . . . . .
C12 C 0.1335(2) 0.33128(10) -0.0955(2) 0.0233(6) Uani 1 1 d . . . . .
H12 H 0.173305 0.342185 -0.134866 0.028 Uiso 1 1 calc R U . . .
C16 C 0.0586(2) 0.34415(10) 0.0295(2) 0.0242(6) Uani 1 1 d . . . . .
H16 H 0.046035 0.363872 0.075838 0.029 Uiso 1 1 calc R U . . .
C3 C 0.3467(2) 0.59664(9) 0.02830(19) 0.0153(5) Uani 1 1 d . . . . .
C30 C 0.6670(2) 0.41833(10) 0.5637(2) 0.0262(7) Uani 1 1 d . . . . .
H30 H 0.741654 0.409981 0.578070 0.031 Uiso 1 1 calc R U . . .
C10 C 0.1590(2) 0.40905(9) -0.01630(18) 0.0151(5) Uani 1 1 d . . . . .
C11 C 0.1156(2) 0.36081(9) -0.02807(19) 0.0177(6) Uani 1 1 d . . . . .
C26 C 0.3312(2) 0.44795(9) 0.49501(19) 0.0201(6) Uani 1 1 d . . . . .
C5 C 0.4724(2) 0.59771(9) -0.0592(2) 0.0222(6) Uani 1 1 d . . . . .
H5 H 0.526756 0.612971 -0.078895 0.027 Uiso 1 1 calc R U . . .
C19 C 0.0439(2) 0.54829(10) 0.3288(2) 0.0224(6) Uani 1 1 d . . . . .
H19 H 0.060357 0.516994 0.317361 0.027 Uiso 1 1 calc R U . . .
C28 C 0.5248(2) 0.46153(11) 0.5969(2) 0.0287(7) Uani 1 1 d . . . . .
H28 H 0.501077 0.483003 0.634554 0.034 Uiso 1 1 calc R U . . .
C41 C 0.1210(2) 0.39674(9) 0.3298(2) 0.0193(6) Uani 1 1 d . . . . .
C6 C 0.4424(2) 0.55267(9) -0.0875(2) 0.0192(6) Uani 1 1 d . . . . .
H6 H 0.472904 0.537098 -0.129193 0.023 Uiso 1 1 calc R U . . .
C8 C 0.3308(2) 0.48167(9) -0.07987(19) 0.0162(5) Uani 1 1 d . . . . .
C27 C 0.4502(2) 0.44045(9) 0.5200(2) 0.0209(6) Uani 1 1 d . . . . .
C23 C 0.0457(2) 0.63014(10) 0.2957(2) 0.0233(6) Uani 1 1 d . . . . .
H23 H 0.063642 0.655090 0.261561 0.028 Uiso 1 1 calc R U . . .
C29 C 0.6343(3) 0.45070(11) 0.6177(2) 0.0310(7) Uani 1 1 d . . . . .
H29 H 0.686671 0.465438 0.668824 0.037 Uiso 1 1 calc R U . . .
C35 C 0.4846(2) 0.28968(9) 0.1364(2) 0.0195(6) Uani 1 1 d . . . . .
C1 C 0.2857(2) 0.67052(9) 0.0959(2) 0.0247(6) Uani 1 1 d . . . . .
H1A H 0.217628 0.679875 0.106729 0.037 Uiso 1 1 calc R U . . .
H1B H 0.289266 0.684527 0.037463 0.037 Uiso 1 1 calc R U . . .
H1C H 0.347769 0.681217 0.148102 0.037 Uiso 1 1 calc R U . . .
C4 C 0.4236(2) 0.62068(9) -0.0022(2) 0.0197(6) Uani 1 1 d . . . . .
H4 H 0.441851 0.652127 0.015911 0.024 Uiso 1 1 calc R U . . .
C33 C 0.7285(2) 0.34259(10) 0.4546(2) 0.0247(6) Uani 1 1 d . . . . .
H33A H 0.733273 0.319669 0.407674 0.037 Uiso 1 1 calc R U . . .
H33B H 0.744335 0.327303 0.515704 0.037 Uiso 1 1 calc R U . . .
H33C H 0.781527 0.367570 0.458518 0.037 Uiso 1 1 calc R U . . .
C42 C 0.0007(2) 0.38867(11) 0.3033(2) 0.0243(6) Uani 1 1 d . . . . .
C34 C 0.4709(2) 0.31713(9) 0.2167(2) 0.0171(6) Uani 1 1 d . . . . .
C25 C 0.2837(3) 0.47582(11) 0.5573(2) 0.0299(7) Uani 1 1 d . . . . .
H25A H 0.212642 0.488252 0.520287 0.045 Uiso 1 1 calc R U . . .
H25B H 0.332788 0.501680 0.585093 0.045 Uiso 1 1 calc R U . . .
H25C H 0.274750 0.455744 0.607095 0.045 Uiso 1 1 calc R U . . .
C40 C 0.3977(2) 0.28573(10) 0.0543(2) 0.0235(6) Uani 1 1 d . . . . .
H40 H 0.329094 0.298989 0.050640 0.028 Uiso 1 1 calc R U . . .
C47 C -0.0674(2) 0.41874(11) 0.3326(2) 0.0283(7) Uani 1 1 d . . . . .
H47 H -0.037474 0.444153 0.372990 0.034 Uiso 1 1 calc R U . . .
C36 C 0.5851(2) 0.27025(9) 0.1403(2) 0.0229(6) Uani 1 1 d . . . . .
H36 H 0.645279 0.272857 0.195914 0.027 Uiso 1 1 calc R U . . .
C13 C 0.0934(3) 0.28600(10) -0.1053(2) 0.0278(7) Uani 1 1 d . . . . .
H13 H 0.105402 0.266118 -0.151681 0.033 Uiso 1 1 calc R U . . .
C15 C 0.0199(3) 0.29864(10) 0.0196(2) 0.0313(7) Uani 1 1 d . . . . .
H15 H -0.018421 0.287305 0.059768 0.038 Uiso 1 1 calc R U . . .
C20 C -0.0077(3) 0.55773(12) 0.3948(2) 0.0310(7) Uani 1 1 d . . . . .
H20 H -0.026041 0.532831 0.428804 0.037 Uiso 1 1 calc R U . . .
C9 C 0.3597(2) 0.45725(10) -0.1566(2) 0.0253(7) Uani 1 1 d . . . . .
H9A H 0.334688 0.424827 -0.160487 0.038 Uiso 1 1 calc R U . . .
H9B H 0.438975 0.457853 -0.143381 0.038 Uiso 1 1 calc R U . . .
H9C H 0.324566 0.473040 -0.216204 0.038 Uiso 1 1 calc R U . . .
C14 C 0.0364(3) 0.26977(10) -0.0480(2) 0.0299(7) Uani 1 1 d . . . . .
H14 H 0.008577 0.238844 -0.055002 0.036 Uiso 1 1 calc R U . . .
C22 C -0.0061(3) 0.63923(11) 0.3615(2) 0.0314(7) Uani 1 1 d . . . . .
H22 H -0.023604 0.670447 0.372429 0.038 Uiso 1 1 calc R U . . .
C48 C 0.0659(2) 0.54286(11) -0.1240(2) 0.0276(7) Uani 1 1 d D . . . .
H48A H -0.009593 0.550774 -0.159410 0.041 Uiso 1 1 calc R U . . .
H48B H 0.085088 0.512923 -0.146161 0.041 Uiso 1 1 calc R U . . .
H48C H 0.114716 0.567220 -0.133289 0.041 Uiso 1 1 calc R U . . .
C51 C 0.2562(3) 0.22235(11) 0.1958(2) 0.0370(8) Uani 1 1 d . . . . .
H51A H 0.205696 0.247911 0.169205 0.056 Uiso 1 1 calc R U . . .
H51B H 0.312124 0.220820 0.164386 0.056 Uiso 1 1 calc R U . . .
H51C H 0.291058 0.227838 0.262921 0.056 Uiso 1 1 calc R U . . .
C37 C 0.5971(3) 0.24727(10) 0.0634(2) 0.0288(7) Uani 1 1 d . . . . .
H37 H 0.665731 0.234133 0.066620 0.035 Uiso 1 1 calc R U . . .
C39 C 0.4110(3) 0.26241(10) -0.0225(2) 0.0285(7) Uani 1 1 d . . . . .
H39 H 0.351203 0.259689 -0.078380 0.034 Uiso 1 1 calc R U . . .
C38 C 0.5107(3) 0.24315(10) -0.0180(2) 0.0303(7) Uani 1 1 d . . . . .
H38 H 0.519603 0.227222 -0.070577 0.036 Uiso 1 1 calc R U . . .
C46 C -0.1789(3) 0.41115(13) 0.3020(2) 0.0366(8) Uani 1 1 d . . . . .
H46 H -0.225396 0.431946 0.320906 0.044 Uiso 1 1 calc R U . . .
C49 C 0.2633(3) 0.29812(11) 0.4276(2) 0.0321(7) Uani 1 1 d . . . . .
H49A H 0.217631 0.289160 0.364717 0.048 Uiso 1 1 calc R U . . .
H49B H 0.220497 0.317026 0.457690 0.048 Uiso 1 1 calc R U . . .
H49C H 0.289452 0.270014 0.465010 0.048 Uiso 1 1 calc R U . . .
C21 C -0.0327(3) 0.60305(12) 0.4118(2) 0.0341(8) Uani 1 1 d . . . . .
H21 H -0.067770 0.609396 0.457383 0.041 Uiso 1 1 calc R U . . .
C43 C -0.0443(3) 0.35117(12) 0.2459(2) 0.0325(7) Uani 1 1 d . . . . .
H43 H 0.001477 0.330539 0.225779 0.039 Uiso 1 1 calc R U . . .
C44 C -0.1563(3) 0.34374(14) 0.2177(3) 0.0434(9) Uani 1 1 d . . . . .
H44 H -0.186776 0.317656 0.179503 0.052 Uiso 1 1 calc R U . . .
C45 C -0.2233(3) 0.37418(15) 0.2452(3) 0.0453(10) Uani 1 1 d . . . . .
H45 H -0.299987 0.369518 0.224683 0.054 Uiso 1 1 calc R U . . .
C50 C 0.4364(4) 0.34387(18) 0.6695(3) 0.0678(13) Uani 1 1 d . . . . .
H50A H 0.359345 0.351529 0.639721 0.102 Uiso 1 1 calc R U . . .
H50B H 0.477326 0.372493 0.692845 0.102 Uiso 1 1 calc R U . . .
H50C H 0.443445 0.322418 0.721783 0.102 Uiso 1 1 calc R U . . .
H10 H 0.548(4) 0.3204(16) 0.632(3) 0.076(16) Uiso 1 1 d . . . . .
H11 H 0.235(3) 0.1603(12) 0.215(3) 0.033(10) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Y2 O5 2.3620(17) . ?
Y2 O3 2.3679(18) . ?
Y2 O6 2.2793(18) . ?
Y2 O7 2.2539(18) . ?
Y2 O9 2.4056(18) . ?
Y2 N7 2.452(2) . ?
Y2 N9 2.448(2) . ?
Y2 N8 2.453(2) . ?
Y2 C24 2.759(3) . ?
Y1 O1 2.2464(17) . ?
Y1 O3 2.3772(18) . ?
Y1 O2 2.3167(17) . ?
Y1 O4 2.3168(18) . ?
Y1 O8 2.3221(18) . ?
Y1 N2 2.484(2) . ?
Y1 N3 2.475(2) . ?
Y1 N4 2.450(2) . ?
Y1 C24 2.744(3) . ?
O1 C17 1.283(3) . ?
O5 C24 1.260(3) . ?
O3 C24 1.319(3) . ?
O2 C10 1.294(3) . ?
O4 C24 1.275(3) . ?
O8 H8 0.865(9) . ?
O8 C48 1.421(3) . ?
O6 C41 1.280(3) . ?
O7 C34 1.286(3) . ?
O9 H9 0.8400 . ?
O9 C49 1.417(3) . ?
O11 C51 1.426(4) . ?
O11 H11 0.79(4) . ?
N1 N2 1.397(3) . ?
N1 C17 1.325(3) . ?
N2 C2 1.291(3) . ?
N3 C7 1.346(3) . ?
N3 C3 1.346(3) . ?
N4 N5 1.393(3) . ?
N4 C8 1.286(3) . ?
N7 N6 1.394(3) . ?
N7 C26 1.286(4) . ?
O10 C50 1.416(5) . ?
O10 H10 0.87(5) . ?
N9 N10 1.384(3) . ?
N9 C32 1.284(4) . ?
N5 C10 1.317(3) . ?
N8 C31 1.348(3) . ?
N8 C27 1.350(3) . ?
N6 C41 1.319(4) . ?
N10 C34 1.322(4) . ?
C7 C6 1.392(3) . ?
C7 C8 1.486(4) . ?
C17 C18 1.487(3) . ?
C18 C19 1.387(4) . ?
C18 C23 1.393(4) . ?
C2 C3 1.481(3) . ?
C2 C1 1.498(3) . ?
C31 C32 1.488(4) . ?
C31 C30 1.386(4) . ?
C32 C33 1.491(4) . ?
C12 H12 0.9500 . ?
C12 C11 1.394(4) . ?
C12 C13 1.388(4) . ?
C16 H16 0.9500 . ?
C16 C11 1.385(4) . ?
C16 C15 1.389(4) . ?
C3 C4 1.399(3) . ?
C30 H30 0.9500 . ?
C30 C29 1.384(4) . ?
C10 C11 1.482(4) . ?
C26 C27 1.480(4) . ?
C26 C25 1.500(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.377(4) . ?
C5 C4 1.379(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.385(4) . ?
C28 H28 0.9500 . ?
C28 C27 1.391(4) . ?
C28 C29 1.384(4) . ?
C41 C42 1.497(4) . ?
C6 H6 0.9500 . ?
C8 C9 1.493(4) . ?
C23 H23 0.9500 . ?
C23 C22 1.381(4) . ?
C29 H29 0.9500 . ?
C35 C34 1.497(4) . ?
C35 C40 1.389(4) . ?
C35 C36 1.398(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C4 H4 0.9500 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C42 C47 1.397(4) . ?
C42 C43 1.387(4) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C40 H40 0.9500 . ?
C40 C39 1.391(4) . ?
C47 H47 0.9500 . ?
C47 C46 1.386(4) . ?
C36 H36 0.9500 . ?
C36 C37 1.381(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.378(4) . ?
C15 H15 0.9500 . ?
C15 C14 1.377(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.382(4) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C14 H14 0.9500 . ?
C22 H22 0.9500 . ?
C22 C21 1.389(5) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C37 H37 0.9500 . ?
C37 C38 1.380(5) . ?
C39 H39 0.9500 . ?
C39 C38 1.384(4) . ?
C38 H38 0.9500 . ?
C46 H46 0.9500 . ?
C46 C45 1.370(5) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C21 H21 0.9500 . ?
C43 H43 0.9500 . ?
C43 C44 1.392(4) . ?
C44 H44 0.9500 . ?
C44 C45 1.380(5) . ?
C45 H45 0.9500 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 Y2 O3 55.63(6) . . ?
O5 Y2 O9 142.52(7) . . ?
O5 Y2 N7 102.75(7) . . ?
O5 Y2 N9 73.99(6) . . ?
O5 Y2 N8 73.46(7) . . ?
O5 Y2 C24 27.10(7) . . ?
O3 Y2 O9 159.81(6) . . ?
O3 Y2 N7 88.48(7) . . ?
O3 Y2 N9 124.57(6) . . ?
O3 Y2 N8 114.52(7) . . ?
O3 Y2 C24 28.54(7) . . ?
O6 Y2 O5 136.96(6) . . ?
O6 Y2 O3 82.07(6) . . ?
O6 Y2 O9 78.31(7) . . ?
O6 Y2 N7 65.01(7) . . ?
O6 Y2 N9 147.49(7) . . ?
O6 Y2 N8 125.29(7) . . ?
O6 Y2 C24 110.23(7) . . ?
O7 Y2 O5 95.17(6) . . ?
O7 Y2 O3 95.23(7) . . ?
O7 Y2 O6 96.38(7) . . ?
O7 Y2 O9 91.67(7) . . ?
O7 Y2 N7 160.40(7) . . ?
O7 Y2 N9 65.71(7) . . ?
O7 Y2 N8 130.22(7) . . ?
O7 Y2 C24 96.28(7) . . ?
O9 Y2 N7 78.97(7) . . ?
O9 Y2 N9 75.51(7) . . ?
O9 Y2 N8 74.07(7) . . ?
O9 Y2 C24 167.49(7) . . ?
N7 Y2 N8 63.92(7) . . ?
N7 Y2 C24 96.11(7) . . ?
N9 Y2 N7 126.87(7) . . ?
N9 Y2 N8 64.57(7) . . ?
N9 Y2 C24 98.99(7) . . ?
N8 Y2 C24 93.42(7) . . ?
O1 Y1 O3 85.33(6) . . ?
O1 Y1 O2 99.87(6) . . ?
O1 Y1 O4 104.80(7) . . ?
O1 Y1 O8 83.22(7) . . ?
O1 Y1 N2 64.30(6) . . ?
O1 Y1 N3 127.97(7) . . ?
O1 Y1 N4 163.27(7) . . ?
O1 Y1 C24 97.41(7) . . ?
O3 Y1 N2 119.93(7) . . ?
O3 Y1 N3 127.10(6) . . ?
O3 Y1 N4 95.15(7) . . ?
O3 Y1 C24 28.73(6) . . ?
O2 Y1 O3 75.98(6) . . ?
O2 Y1 O8 81.18(6) . . ?
O2 Y1 N2 154.29(7) . . ?
O2 Y1 N3 124.73(7) . . ?
O2 Y1 N4 64.23(6) . . ?
O2 Y1 C24 99.45(7) . . ?
O4 Y1 O3 56.21(6) . . ?
O4 Y1 O2 122.94(6) . . ?
O4 Y1 O8 151.51(6) . . ?
O4 Y1 N2 81.97(7) . . ?
O4 Y1 N3 74.37(7) . . ?
O4 Y1 N4 89.14(7) . . ?
O4 Y1 C24 27.57(7) . . ?
O8 Y1 O3 152.22(6) . . ?
O8 Y1 N2 77.03(7) . . ?
O8 Y1 N3 79.21(7) . . ?
O8 Y1 N4 88.86(7) . . ?
O8 Y1 C24 179.01(7) . . ?
N2 Y1 C24 102.54(7) . . ?
N3 Y1 N2 64.14(7) . . ?
N3 Y1 C24 99.81(7) . . ?
N4 Y1 N2 128.12(7) . . ?
N4 Y1 N3 64.23(7) . . ?
N4 Y1 C24 90.72(7) . . ?
C17 O1 Y1 123.45(15) . . ?
C24 O5 Y2 94.27(15) . . ?
Y2 O3 Y1 174.80(9) . . ?
C24 O3 Y2 92.41(15) . . ?
C24 O3 Y1 91.24(14) . . ?
C10 O2 Y1 118.96(15) . . ?
C24 O4 Y1 95.18(15) . . ?
Y1 O8 H8 123.6(12) . . ?
C48 O8 Y1 126.61(16) . . ?
C48 O8 H8 109.6(12) . . ?
C41 O6 Y2 120.25(17) . . ?
C34 O7 Y2 120.31(17) . . ?
Y2 O9 H9 114.8 . . ?
C49 O9 Y2 128.31(18) . . ?
C49 O9 H9 109.5 . . ?
C51 O11 H11 109(3) . . ?
C17 N1 N2 108.5(2) . . ?
N1 N2 Y1 118.43(15) . . ?
C2 N2 Y1 122.86(17) . . ?
C2 N2 N1 118.2(2) . . ?
C7 N3 Y1 119.56(16) . . ?
C3 N3 Y1 120.27(16) . . ?
C3 N3 C7 119.1(2) . . ?
N5 N4 Y1 118.29(15) . . ?
C8 N4 Y1 124.21(17) . . ?
C8 N4 N5 117.5(2) . . ?
N6 N7 Y2 118.61(16) . . ?
C26 N7 Y2 123.66(18) . . ?
C26 N7 N6 117.7(2) . . ?
C50 O10 H10 104(3) . . ?
N10 N9 Y2 118.12(16) . . ?
C32 N9 Y2 123.81(17) . . ?
C32 N9 N10 117.9(2) . . ?
C10 N5 N4 109.6(2) . . ?
C31 N8 Y2 119.95(17) . . ?
C31 N8 C27 119.5(2) . . ?
C27 N8 Y2 119.80(17) . . ?
C41 N6 N7 108.4(2) . . ?
C34 N10 N9 109.1(2) . . ?
N3 C7 C6 121.9(2) . . ?
N3 C7 C8 116.0(2) . . ?
C6 C7 C8 122.0(2) . . ?
O1 C17 N1 125.3(2) . . ?
O1 C17 C18 117.1(2) . . ?
N1 C17 C18 117.6(2) . . ?
Y1 C24 Y2 118.98(9) . . ?
O5 C24 Y2 58.63(13) . . ?
O5 C24 Y1 174.92(18) . . ?
O5 C24 O3 117.7(2) . . ?
O5 C24 O4 125.3(2) . . ?
O3 C24 Y2 59.05(12) . . ?
O3 C24 Y1 60.03(13) . . ?
O4 C24 Y2 175.63(18) . . ?
O4 C24 Y1 57.25(13) . . ?
O4 C24 O3 117.0(2) . . ?
C19 C18 C17 119.0(2) . . ?
C19 C18 C23 119.4(2) . . ?
C23 C18 C17 121.6(2) . . ?
N2 C2 C3 115.0(2) . . ?
N2 C2 C1 125.2(2) . . ?
C3 C2 C1 119.8(2) . . ?
N8 C31 C32 115.8(2) . . ?
N8 C31 C30 121.8(3) . . ?
C30 C31 C32 122.4(2) . . ?
N9 C32 C31 114.6(2) . . ?
N9 C32 C33 125.9(3) . . ?
C31 C32 C33 119.5(2) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C13 C12 C11 120.3(3) . . ?
C11 C16 H16 120.0 . . ?
C11 C16 C15 120.1(3) . . ?
C15 C16 H16 120.0 . . ?
N3 C3 C2 115.9(2) . . ?
N3 C3 C4 121.6(2) . . ?
C4 C3 C2 122.5(2) . . ?
C31 C30 H30 120.6 . . ?
C29 C30 C31 118.7(3) . . ?
C29 C30 H30 120.6 . . ?
O2 C10 N5 124.9(2) . . ?
O2 C10 C11 118.8(2) . . ?
N5 C10 C11 116.3(2) . . ?
C12 C11 C10 120.7(2) . . ?
C16 C11 C12 119.1(2) . . ?
C16 C11 C10 120.2(2) . . ?
N7 C26 C27 114.2(2) . . ?
N7 C26 C25 124.7(3) . . ?
C27 C26 C25 121.0(3) . . ?
C6 C5 H5 120.0 . . ?
C6 C5 C4 120.1(2) . . ?
C4 C5 H5 120.0 . . ?
C18 C19 H19 119.9 . . ?
C20 C19 C18 120.1(3) . . ?
C20 C19 H19 119.9 . . ?
C27 C28 H28 120.5 . . ?
C29 C28 H28 120.5 . . ?
C29 C28 C27 118.9(3) . . ?
O6 C41 N6 127.0(2) . . ?
O6 C41 C42 117.2(2) . . ?
N6 C41 C42 115.8(2) . . ?
C7 C6 H6 120.7 . . ?
C5 C6 C7 118.6(2) . . ?
C5 C6 H6 120.7 . . ?
N4 C8 C7 114.6(2) . . ?
N4 C8 C9 124.5(2) . . ?
C7 C8 C9 120.9(2) . . ?
N8 C27 C26 115.8(2) . . ?
N8 C27 C28 121.3(3) . . ?
C28 C27 C26 122.9(3) . . ?
C18 C23 H23 119.9 . . ?
C22 C23 C18 120.1(3) . . ?
C22 C23 H23 119.9 . . ?
C30 C29 C28 119.7(3) . . ?
C30 C29 H29 120.1 . . ?
C28 C29 H29 120.1 . . ?
C40 C35 C34 119.6(2) . . ?
C40 C35 C36 119.1(3) . . ?
C36 C35 C34 121.2(3) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C4 H4 120.7 . . ?
C5 C4 C3 118.5(2) . . ?
C5 C4 H4 120.7 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C47 C42 C41 121.6(3) . . ?
C43 C42 C41 118.9(3) . . ?
C43 C42 C47 119.4(3) . . ?
O7 C34 N10 126.4(2) . . ?
O7 C34 C35 117.8(2) . . ?
N10 C34 C35 115.7(2) . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
C26 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C35 C40 H40 119.9 . . ?
C35 C40 C39 120.1(3) . . ?
C39 C40 H40 119.9 . . ?
C42 C47 H47 120.3 . . ?
C46 C47 C42 119.4(3) . . ?
C46 C47 H47 120.3 . . ?
C35 C36 H36 119.9 . . ?
C37 C36 C35 120.1(3) . . ?
C37 C36 H36 119.9 . . ?
C12 C13 H13 119.9 . . ?
C14 C13 C12 120.3(3) . . ?
C14 C13 H13 119.9 . . ?
C16 C15 H15 119.7 . . ?
C14 C15 C16 120.7(3) . . ?
C14 C15 H15 119.7 . . ?
C19 C20 H20 119.7 . . ?
C21 C20 C19 120.6(3) . . ?
C21 C20 H20 119.7 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C13 C14 H14 120.2 . . ?
C15 C14 C13 119.6(3) . . ?
C15 C14 H14 120.2 . . ?
C23 C22 H22 119.8 . . ?
C23 C22 C21 120.5(3) . . ?
C21 C22 H22 119.8 . . ?
O8 C48 H48A 109.5 . . ?
O8 C48 H48B 109.5 . . ?
O8 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O11 C51 H51A 109.5 . . ?
O11 C51 H51B 109.5 . . ?
O11 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C36 C37 H37 119.6 . . ?
C38 C37 C36 120.8(3) . . ?
C38 C37 H37 119.6 . . ?
C40 C39 H39 119.8 . . ?
C38 C39 C40 120.4(3) . . ?
C38 C39 H39 119.8 . . ?
C37 C38 C39 119.4(3) . . ?
C37 C38 H38 120.3 . . ?
C39 C38 H38 120.3 . . ?
C47 C46 H46 119.4 . . ?
C45 C46 C47 121.1(3) . . ?
C45 C46 H46 119.4 . . ?
O9 C49 H49A 109.5 . . ?
O9 C49 H49B 109.5 . . ?
O9 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C20 C21 C22 119.3(3) . . ?
C20 C21 H21 120.3 . . ?
C22 C21 H21 120.3 . . ?
C42 C43 H43 119.9 . . ?
C42 C43 C44 120.1(3) . . ?
C44 C43 H43 119.9 . . ?
C43 C44 H44 119.9 . . ?
C45 C44 C43 120.1(3) . . ?
C45 C44 H44 119.9 . . ?
C46 C45 C44 119.8(3) . . ?
C46 C45 H45 120.1 . . ?
C44 C45 H45 120.1 . . ?
O10 C50 H50A 109.5 . . ?
O10 C50 H50B 109.5 . . ?
O10 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 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
Y2 O5 C24 O3 -1.5(2) . . . . ?
Y2 O5 C24 O4 177.8(2) . . . . ?
Y2 O3 C24 Y1 176.31(9) . . . . ?
Y2 O3 C24 O5 1.5(2) . . . . ?
Y2 O3 C24 O4 -177.85(19) . . . . ?
Y2 O6 C41 N6 -4.2(4) . . . . ?
Y2 O6 C41 C42 177.44(17) . . . . ?
Y2 O7 C34 N10 6.7(3) . . . . ?
Y2 O7 C34 C35 -170.41(16) . . . . ?
Y2 N7 N6 C41 8.4(3) . . . . ?
Y2 N7 C26 C27 -9.9(3) . . . . ?
Y2 N7 C26 C25 174.7(2) . . . . ?
Y2 N9 N10 C34 -0.1(2) . . . . ?
Y2 N9 C32 C31 -0.1(3) . . . . ?
Y2 N9 C32 C33 179.6(2) . . . . ?
Y2 N8 C31 C32 -12.9(3) . . . . ?
Y2 N8 C31 C30 167.1(2) . . . . ?
Y2 N8 C27 C26 15.2(3) . . . . ?
Y2 N8 C27 C28 -167.4(2) . . . . ?
Y1 O1 C17 N1 0.5(4) . . . . ?
Y1 O1 C17 C18 -175.85(16) . . . . ?
Y1 O3 C24 Y2 -176.31(9) . . . . ?
Y1 O3 C24 O5 -174.8(2) . . . . ?
Y1 O3 C24 O4 5.8(2) . . . . ?
Y1 O2 C10 N5 -18.9(3) . . . . ?
Y1 O2 C10 C11 161.25(18) . . . . ?
Y1 O4 C24 O5 174.7(2) . . . . ?
Y1 O4 C24 O3 -6.0(2) . . . . ?
Y1 N2 C2 C3 -9.7(3) . . . . ?
Y1 N2 C2 C1 167.3(2) . . . . ?
Y1 N3 C7 C6 -166.4(2) . . . . ?
Y1 N3 C7 C8 13.9(3) . . . . ?
Y1 N3 C3 C2 -14.5(3) . . . . ?
Y1 N3 C3 C4 165.4(2) . . . . ?
Y1 N4 N5 C10 13.0(3) . . . . ?
Y1 N4 C8 C7 -0.6(3) . . . . ?
Y1 N4 C8 C9 -178.0(2) . . . . ?
O1 C17 C18 C19 18.4(4) . . . . ?
O1 C17 C18 C23 -163.2(3) . . . . ?
O2 C10 C11 C12 163.9(3) . . . . ?
O2 C10 C11 C16 -17.6(4) . . . . ?
O6 C41 C42 C47 -164.3(3) . . . . ?
O6 C41 C42 C43 13.7(4) . . . . ?
N1 N2 C2 C3 178.8(2) . . . . ?
N1 N2 C2 C1 -4.3(4) . . . . ?
N1 C17 C18 C19 -158.3(3) . . . . ?
N1 C17 C18 C23 20.2(4) . . . . ?
N2 N1 C17 O1 0.2(4) . . . . ?
N2 N1 C17 C18 176.6(2) . . . . ?
N2 C2 C3 N3 15.5(3) . . . . ?
N2 C2 C3 C4 -164.3(3) . . . . ?
N3 C7 C6 C5 1.1(4) . . . . ?
N3 C7 C8 N4 -8.8(3) . . . . ?
N3 C7 C8 C9 168.8(2) . . . . ?
N3 C3 C4 C5 0.8(4) . . . . ?
N4 N5 C10 O2 3.2(4) . . . . ?
N4 N5 C10 C11 -177.0(2) . . . . ?
N7 N6 C41 O6 -3.2(4) . . . . ?
N7 N6 C41 C42 175.2(2) . . . . ?
N7 C26 C27 N8 -3.7(4) . . . . ?
N7 C26 C27 C28 179.0(3) . . . . ?
N9 N10 C34 O7 -4.1(3) . . . . ?
N9 N10 C34 C35 173.0(2) . . . . ?
N5 N4 C8 C7 -179.9(2) . . . . ?
N5 N4 C8 C9 2.6(4) . . . . ?
N5 C10 C11 C12 -15.9(4) . . . . ?
N5 C10 C11 C16 162.6(3) . . . . ?
N8 C31 C32 N9 8.4(3) . . . . ?
N8 C31 C32 C33 -171.2(2) . . . . ?
N8 C31 C30 C29 0.9(4) . . . . ?
N6 N7 C26 C27 170.4(2) . . . . ?
N6 N7 C26 C25 -5.0(4) . . . . ?
N6 C41 C42 C47 17.1(4) . . . . ?
N6 C41 C42 C43 -164.8(3) . . . . ?
N10 N9 C32 C31 175.6(2) . . . . ?
N10 N9 C32 C33 -4.7(4) . . . . ?
C7 N3 C3 C2 177.3(2) . . . . ?
C7 N3 C3 C4 -2.8(4) . . . . ?
C17 N1 N2 Y1 -0.8(3) . . . . ?
C17 N1 N2 C2 171.2(2) . . . . ?
C17 C18 C19 C20 177.6(3) . . . . ?
C17 C18 C23 C22 -177.8(3) . . . . ?
C18 C19 C20 C21 0.4(5) . . . . ?
C18 C23 C22 C21 0.0(5) . . . . ?
C2 C3 C4 C5 -179.4(3) . . . . ?
C31 N8 C27 C26 -174.5(2) . . . . ?
C31 N8 C27 C28 2.9(4) . . . . ?
C31 C30 C29 C28 1.6(5) . . . . ?
C32 N9 N10 C34 -176.0(2) . . . . ?
C32 C31 C30 C29 -179.1(3) . . . . ?
C12 C13 C14 C15 -0.4(5) . . . . ?
C16 C15 C14 C13 1.0(5) . . . . ?
C3 N3 C7 C6 1.9(4) . . . . ?
C3 N3 C7 C8 -177.8(2) . . . . ?
C30 C31 C32 N9 -171.6(3) . . . . ?
C30 C31 C32 C33 8.8(4) . . . . ?
C11 C12 C13 C14 -0.5(5) . . . . ?
C11 C16 C15 C14 -0.7(5) . . . . ?
C26 N7 N6 C41 -171.8(2) . . . . ?
C19 C18 C23 C22 0.7(4) . . . . ?
C19 C20 C21 C22 0.3(5) . . . . ?
C41 C42 C47 C46 176.6(3) . . . . ?
C41 C42 C43 C44 -178.0(3) . . . . ?
C6 C7 C8 N4 171.5(3) . . . . ?
C6 C7 C8 C9 -10.9(4) . . . . ?
C6 C5 C4 C3 2.3(4) . . . . ?
C8 N4 N5 C10 -167.6(2) . . . . ?
C8 C7 C6 C5 -179.2(3) . . . . ?
C27 N8 C31 C32 176.9(2) . . . . ?
C27 N8 C31 C30 -3.2(4) . . . . ?
C27 C28 C29 C30 -1.9(5) . . . . ?
C23 C18 C19 C20 -0.9(4) . . . . ?
C23 C22 C21 C20 -0.5(5) . . . . ?
C29 C28 C27 N8 -0.4(4) . . . . ?
C29 C28 C27 C26 176.8(3) . . . . ?
C35 C40 C39 C38 -0.3(4) . . . . ?
C35 C36 C37 C38 0.0(4) . . . . ?
C1 C2 C3 N3 -161.6(2) . . . . ?
C1 C2 C3 C4 18.5(4) . . . . ?
C4 C5 C6 C7 -3.1(4) . . . . ?
C42 C47 C46 C45 1.2(5) . . . . ?
C42 C43 C44 C45 1.3(5) . . . . ?
C34 C35 C40 C39 176.6(2) . . . . ?
C34 C35 C36 C37 -176.5(2) . . . . ?
C25 C26 C27 N8 171.8(3) . . . . ?
C25 C26 C27 C28 -5.5(4) . . . . ?
C40 C35 C34 O7 1.4(4) . . . . ?
C40 C35 C34 N10 -176.1(2) . . . . ?
C40 C35 C36 C37 -0.3(4) . . . . ?
C40 C39 C38 C37 0.0(4) . . . . ?
C47 C42 C43 C44 0.1(5) . . . . ?
C47 C46 C45 C44 0.2(5) . . . . ?
C36 C35 C34 O7 177.5(2) . . . . ?
C36 C35 C34 N10 0.0(4) . . . . ?
C36 C35 C40 C39 0.5(4) . . . . ?
C36 C37 C38 C39 0.1(4) . . . . ?
C13 C12 C11 C16 0.8(4) . . . . ?
C13 C12 C11 C10 179.4(3) . . . . ?
C15 C16 C11 C12 -0.2(4) . . . . ?
C15 C16 C11 C10 -178.7(3) . . . . ?
C43 C42 C47 C46 -1.4(4) . . . . ?
C43 C44 C45 C46 -1.5(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_mo_vs162b_test01_0m
_database_code_depnum_ccdc_archive 'CCDC 2378632'
loop_
_audit_author_name
_audit_author_address
'Vaibhav Singh'
;IISER Tirupati
India
;
_audit_update_record             
;
2024-08-20 deposited with the CCDC.	2025-02-04 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT971_mo_vs162b_test01_0m 
;
PROBLEM: Check Calcd Resid. Dens.  0.93Ang From Y1              2.85 eA-3
RESPONSE: It is residual electron density residing near the heavy atom
;
# Added during the CSD deposition process: Tuesday 20 August 2024 07:40 AM
# end Validation Reply Form

_audit_creation_date             2024-03-31
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C46 H39 N10 O4 Y'
_chemical_formula_sum            'C46 H39 N10 O4 Y'
_chemical_formula_weight         884.78
_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                   19.6985(10)
_cell_length_b                   19.6817(10)
_cell_length_c                   25.6866(13)
_cell_angle_alpha                90
_cell_angle_beta                 102.249(2)
_cell_angle_gamma                90
_cell_volume                     9732.0(9)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9902
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      25.67
_cell_measurement_theta_min      2.36
_shelx_estimated_absorpt_T_max   0.845
_shelx_estimated_absorpt_T_min   0.835
_exptl_absorpt_coefficient_mu    1.248
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5739
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0986 before and 0.0654 after correction.
The Ratio of minimum to maximum transmission is 0.7699.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic yellowish yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.208
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3648
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1028
_diffrn_reflns_av_unetI/netI     0.0692
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            113555
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.450
_diffrn_reflns_theta_min         1.576
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_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_source_current           1.4
_diffrn_source_power             0.07
_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                14008
_reflns_number_total             19972
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.536
_refine_diff_density_min         -1.359
_refine_diff_density_rms         0.114
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1109
_refine_ls_number_reflns         19972
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.1213
_refine_ls_R_factor_gt           0.0897
_refine_ls_restrained_S_all      1.047
_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)+(0.0800P)²+67.6002P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2259
_refine_ls_wR_factor_ref         0.2438
_refine_special_details          ?
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
Uanis(C13) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C15) \\sim Ueq: with sigma of
0.015 and sigma for terminal atoms of 0.03
Uanis(C13) \\sim Ueq: with sigma of 0.015 and sigma for terminal atoms of 0.03
Uanis(C67) \\sim Ueq: with sigma of 0.015 and sigma for terminal atoms of 0.03
2.a Aromatic/amide H refined with riding coordinates:
 N16(H16), N10(H10), C88(H88), C58(H58), C62(H62), C46(H46), C42(H42),
 C59(H59), C23(H23), C39(H39), C81(H81), C65(H65), C91(H91), C73(H73), C60(H60),
  C92(H92), C89(H89), C74(H74), C35(H35), C69(H69), C4(H4), C75(H75), C6(H6),
 C61(H61), C12(H12), C27(H27), C38(H38), C90(H90), C50(H50), C5(H5), C52(H52),
 C45(H45), C43(H43), C36(H36), C37(H37), C29(H29), C85(H85), C22(H22), C44(H44),
  C13(H13), C51(H51), C16(H16A), C19(H19), C28(H28), C21(H21), C66(H66),
 C83(H83), C84(H84), C82(H82), C68(H68), C14(H14), C20(H20), C15(H15), C67(H67)
2.b Idealised Me refined as rotating group:
 C70(H70A,H70B,H70C), C47(H47A,H47B,H47C), C1(H1A,H1B,H1C), C24(H24A,H24B,
 H24C), C78(H78A,H78B,H78C), C32(H32A,H32B,H32C), C55(H55A,H55B,H55C), C9(H9A,
 H9B,H9C)
;
_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
Y2 Y 0.77043(3) 0.81601(3) 0.25172(2) 0.02724(18) Uani 1 1 d . . . . .
Y1 Y 0.73282(3) 0.32448(3) 0.25710(2) 0.02702(18) Uani 1 1 d . . . . .
O7 O 0.8401(2) 0.8697(2) 0.19795(16) 0.0321(9) Uani 1 1 d . . . . .
O3 O 0.7833(2) 0.4046(2) 0.21016(16) 0.0322(9) Uani 1 1 d . . . . .
O8 O 0.6883(2) 0.8710(2) 0.30117(16) 0.0326(9) Uani 1 1 d . . . . .
O6 O 0.8770(2) 0.7688(2) 0.29607(16) 0.0312(9) Uani 1 1 d . . . . .
O1 O 0.6982(2) 0.4205(2) 0.30132(17) 0.0339(10) Uani 1 1 d . . . . .
O2 O 0.6598(2) 0.2322(2) 0.21178(17) 0.0361(10) Uani 1 1 d . . . . .
O4 O 0.7916(2) 0.2244(2) 0.30785(16) 0.0331(10) Uani 1 1 d . . . . .
O5 O 0.6668(2) 0.7562(2) 0.21158(17) 0.0375(10) Uani 1 1 d . . . . .
N13 N 0.7621(3) 0.9489(3) 0.24712(19) 0.0293(11) Uani 1 1 d . . . . .
N19 N 0.7764(3) 0.6821(3) 0.2608(2) 0.0333(12) Uani 1 1 d . . . . .
N15 N 0.8884(3) 0.8465(2) 0.3646(2) 0.0307(11) Uani 1 1 d . . . . .
N14 N 0.8437(2) 0.8833(2) 0.32520(19) 0.0263(10) Uani 1 1 d . . . . .
N3 N 0.8675(3) 0.3086(3) 0.26430(19) 0.0307(11) Uani 1 1 d . . . . .
N1 N 0.7903(3) 0.4104(3) 0.3733(2) 0.0346(12) Uani 1 1 d . . . . .
N4 N 0.7736(3) 0.2571(3) 0.18637(19) 0.0316(12) Uani 1 1 d . . . . .
N2 N 0.8182(2) 0.3748(3) 0.33653(19) 0.0277(11) Uani 1 1 d . . . . .
N8 N 0.6001(3) 0.3334(3) 0.2568(2) 0.0377(13) Uani 1 1 d . . . . .
N6 N 0.6869(3) 0.4074(3) 0.1404(2) 0.0367(13) Uani 1 1 d . . . . .
N12 N 0.6852(3) 0.8719(3) 0.17526(19) 0.0303(11) Uani 1 1 d . . . . .
N20 N 0.8043(3) 0.7473(3) 0.1798(2) 0.0334(12) Uani 1 1 d . . . . .
N7 N 0.6560(3) 0.3811(3) 0.1796(2) 0.0321(11) Uani 1 1 d . . . . .
N16 N 0.7220(3) 0.8007(3) 0.3705(2) 0.0344(12) Uani 1 1 d . . . . .
H16 H 0.725324 0.790342 0.404287 0.041 Uiso 1 1 calc R U . . .
N5 N 0.7234(3) 0.2304(3) 0.1455(2) 0.0381(13) Uani 1 1 d . . . . .
N17 N 0.7435(3) 0.7574(3) 0.33433(19) 0.0288(11) Uani 1 1 d . . . . .
N11 N 0.6446(3) 0.8276(3) 0.1387(2) 0.0348(12) Uani 1 1 d . . . . .
N21 N 0.8173(3) 0.7844(3) 0.1356(2) 0.0360(12) Uani 1 1 d . . . . .
N10 N 0.7357(3) 0.2425(3) 0.3738(2) 0.0443(15) Uani 1 1 d . . . . .
H10 H 0.730814 0.236259 0.406762 0.053 Uiso 1 1 calc R U . . .
C57 C 0.8517(3) 0.8918(4) 0.1088(2) 0.0354(15) Uani 1 1 d . . . . .
C87 C 0.9431(3) 0.7382(3) 0.3809(2) 0.0323(13) Uani 1 1 d . . . . .
N9 N 0.6867(3) 0.2771(3) 0.3355(2) 0.0370(13) Uani 1 1 d . . . . .
C17 C 0.7259(3) 0.4278(3) 0.3508(2) 0.0324(14) Uani 1 1 d . . . . .
C56 C 0.8345(3) 0.8461(3) 0.1516(2) 0.0315(13) Uani 1 1 d . . . . .
C2 C 0.8858(3) 0.3697(3) 0.3465(2) 0.0317(13) Uani 1 1 d . . . . .
C88 C 0.9455(3) 0.6701(3) 0.3655(3) 0.0360(14) Uani 1 1 d . . . . .
H88 H 0.921675 0.656519 0.330985 0.043 Uiso 1 1 calc R U . . .
C40 C 0.7539(3) 0.4155(3) 0.1621(2) 0.0318(13) Uani 1 1 d . . . . .
C3 C 0.9138(3) 0.3326(3) 0.3060(2) 0.0330(14) Uani 1 1 d . . . . .
C41 C 0.7981(4) 0.4434(3) 0.1270(3) 0.0421(16) Uani 1 1 d . . . . .
C86 C 0.8999(3) 0.7874(3) 0.3437(2) 0.0306(13) Uani 1 1 d . . . . .
C71 C 0.8417(3) 0.9487(3) 0.3320(2) 0.0317(13) Uani 1 1 d . . . . .
C72 C 0.7980(3) 0.9860(3) 0.2865(3) 0.0325(14) Uani 1 1 d . . . . .
C48 C 0.7448(3) 0.6940(3) 0.3454(2) 0.0327(14) Uani 1 1 d . . . . .
C33 C 0.7891(4) 0.2205(3) 0.3563(3) 0.0390(16) Uani 1 1 d . . . . .
C26 C 0.5573(3) 0.3626(3) 0.2160(3) 0.0385(15) Uani 1 1 d . . . . .
C63 C 0.6956(3) 0.8599(3) 0.3491(3) 0.0328(14) Uani 1 1 d . . . . .
C70 C 0.8829(4) 0.9866(3) 0.3789(3) 0.0423(17) Uani 1 1 d . . . . .
H70A H 0.918422 1.014245 0.367432 0.063 Uiso 1 1 calc R U . . .
H70B H 0.905307 0.954212 0.406153 0.063 Uiso 1 1 calc R U . . .
H70C H 0.851788 1.016252 0.393813 0.063 Uiso 1 1 calc R U . . .
C76 C 0.7233(3) 0.9799(3) 0.2046(3) 0.0347(14) Uani 1 1 d . . . . .
C58 C 0.8664(3) 0.8655(4) 0.0621(2) 0.0397(16) Uani 1 1 d . . . . .
H58 H 0.867118 0.817758 0.057002 0.048 Uiso 1 1 calc R U . . .
C77 C 0.6814(3) 0.9360(3) 0.1644(2) 0.0351(14) Uani 1 1 d . . . . .
C47 C 0.7247(4) 0.6620(4) 0.3922(3) 0.0447(17) Uani 1 1 d . . . . .
H47A H 0.696697 0.621357 0.380813 0.067 Uiso 1 1 calc R U . . .
H47B H 0.697571 0.694280 0.408506 0.067 Uiso 1 1 calc R U . . .
H47C H 0.766648 0.649076 0.418316 0.067 Uiso 1 1 calc R U . . .
C62 C 0.8501(4) 0.9617(4) 0.1156(3) 0.0411(16) Uani 1 1 d . . . . .
H62 H 0.838404 0.980492 0.146604 0.049 Uiso 1 1 calc R U . . .
C18 C 0.6857(4) 0.4608(4) 0.3869(3) 0.0408(16) Uani 1 1 d . . . . .
C25 C 0.5883(3) 0.3849(3) 0.1705(3) 0.0369(15) Uani 1 1 d . . . . .
C46 C 0.7709(4) 0.4699(4) 0.0765(3) 0.0480(18) Uani 1 1 d . . . . .
H46 H 0.722111 0.469261 0.063060 0.058 Uiso 1 1 calc R U . . .
C64 C 0.6747(4) 0.9111(4) 0.3852(3) 0.0429(17) Uani 1 1 d . . . . .
C1 C 0.9326(3) 0.4001(4) 0.3944(3) 0.0473(18) Uani 1 1 d . . . . .
H1A H 0.954979 0.363675 0.417939 0.071 Uiso 1 1 calc R U . . .
H1B H 0.905304 0.428699 0.413502 0.071 Uiso 1 1 calc R U . . .
H1C H 0.968211 0.427723 0.383013 0.071 Uiso 1 1 calc R U . . .
C42 C 0.8698(4) 0.4424(4) 0.1444(3) 0.0488(18) Uani 1 1 d . . . . .
H42 H 0.889184 0.423538 0.178364 0.059 Uiso 1 1 calc R U . . .
C11 C 0.6051(4) 0.1962(3) 0.1224(3) 0.051(2) Uani 1 1 d . . . . .
C10 C 0.6663(4) 0.2217(3) 0.1641(3) 0.0401(16) Uani 1 1 d . . . . .
C7 C 0.8914(3) 0.2754(4) 0.2259(2) 0.0381(15) Uani 1 1 d . . . . .
C49 C 0.7684(4) 0.6500(3) 0.3060(3) 0.0382(15) Uani 1 1 d . . . . .
C59 C 0.8802(3) 0.9089(4) 0.0230(3) 0.0456(18) Uani 1 1 d . . . . .
H59 H 0.889466 0.890958 -0.009122 0.055 Uiso 1 1 calc R U . . .
C80 C 0.6052(3) 0.7142(4) 0.1281(3) 0.0419(16) Uani 1 1 d . . . . .
C23 C 0.7174(4) 0.4793(4) 0.4386(3) 0.0505(19) Uani 1 1 d . . . . .
H23 H 0.765991 0.472878 0.450411 0.061 Uiso 1 1 calc R U . . .
C34 C 0.8484(4) 0.1871(4) 0.3942(3) 0.0478(19) Uani 1 1 d . . . . .
C53 C 0.7962(3) 0.6447(3) 0.2232(3) 0.0374(15) Uani 1 1 d . . . . .
C39 C 0.9109(4) 0.1804(4) 0.3793(3) 0.0468(18) Uani 1 1 d . . . . .
H39 H 0.915628 0.196573 0.345409 0.056 Uiso 1 1 calc R U . . .
C54 C 0.8074(4) 0.6824(4) 0.1764(3) 0.0413(16) Uani 1 1 d . . . . .
C81 C 0.5658(3) 0.7258(4) 0.0777(3) 0.0474(18) Uani 1 1 d . . . . .
H81 H 0.561056 0.770920 0.064273 0.057 Uiso 1 1 calc R U . . .
C79 C 0.6410(3) 0.7691(3) 0.1628(3) 0.0355(14) Uani 1 1 d . . . . .
C65 C 0.6634(4) 0.9758(4) 0.3685(4) 0.054(2) Uani 1 1 d . . . . .
H65 H 0.669505 0.986773 0.333786 0.065 Uiso 1 1 calc R U . . .
C91 C 1.0157(4) 0.7091(4) 0.4647(3) 0.052(2) Uani 1 1 d . . . . .
H91 H 1.040255 0.722401 0.499086 0.063 Uiso 1 1 calc R U . . .
C24 C 0.5418(4) 0.4108(4) 0.1209(3) 0.053(2) Uani 1 1 d . . . . .
H24A H 0.523889 0.455640 0.127733 0.080 Uiso 1 1 calc R U . . .
H24B H 0.502979 0.379307 0.109662 0.080 Uiso 1 1 calc R U . . .
H24C H 0.568170 0.414579 0.092623 0.080 Uiso 1 1 calc R U . . .
C73 C 0.7984(3) 1.0568(3) 0.2847(3) 0.0401(16) Uani 1 1 d . . . . .
H73 H 0.823878 1.082533 0.313645 0.048 Uiso 1 1 calc R U . . .
C60 C 0.8804(4) 0.9776(4) 0.0309(3) 0.0484(19) Uani 1 1 d . . . . .
H60 H 0.890881 1.007128 0.004406 0.058 Uiso 1 1 calc R U . . .
C92 C 0.9798(4) 0.7572(4) 0.4312(3) 0.0458(18) Uani 1 1 d . . . . .
H92 H 0.980117 0.803250 0.442210 0.055 Uiso 1 1 calc R U . . .
C30 C 0.5754(3) 0.3149(4) 0.2996(3) 0.0458(18) Uani 1 1 d . . . . .
C89 C 0.9821(4) 0.6225(4) 0.3998(3) 0.0444(17) Uani 1 1 d . . . . .
H89 H 0.983114 0.576511 0.388787 0.053 Uiso 1 1 calc R U . . .
C74 C 0.7609(4) 1.0889(3) 0.2397(3) 0.0435(17) Uani 1 1 d . . . . .
H74 H 0.761774 1.136997 0.236707 0.052 Uiso 1 1 calc R U . . .
C35 C 0.8411(5) 0.1644(4) 0.4435(3) 0.062(2) Uani 1 1 d . . . . .
H35 H 0.797718 0.167754 0.453937 0.074 Uiso 1 1 calc R U . . .
C69 C 0.6641(4) 0.8941(5) 0.4357(3) 0.057(2) Uani 1 1 d . . . . .
H69 H 0.671857 0.848588 0.447925 0.068 Uiso 1 1 calc R U . . .
C31 C 0.6228(4) 0.2801(5) 0.3420(3) 0.0495(19) Uani 1 1 d . . . . .
C78 C 0.6343(4) 0.9658(4) 0.1158(3) 0.053(2) Uani 1 1 d . . . . .
H78A H 0.661979 0.991932 0.095342 0.080 Uiso 1 1 calc R U . . .
H78B H 0.600235 0.995865 0.126907 0.080 Uiso 1 1 calc R U . . .
H78C H 0.609934 0.929142 0.093628 0.080 Uiso 1 1 calc R U . . .
C4 C 0.9858(3) 0.3232(4) 0.3111(3) 0.0474(18) Uani 1 1 d . . . . .
H4 H 1.017547 0.339999 0.341486 0.057 Uiso 1 1 calc R U . . .
C75 C 0.7225(4) 1.0505(3) 0.1994(3) 0.0405(16) Uani 1 1 d . . . . .
H75 H 0.695756 1.071611 0.168536 0.049 Uiso 1 1 calc R U . . .
C8 C 0.8383(4) 0.2490(4) 0.1817(3) 0.0430(17) Uani 1 1 d . . . . .
C6 C 0.9616(4) 0.2660(5) 0.2285(3) 0.054(2) Uani 1 1 d . . . . .
H6 H 0.976892 0.243006 0.200540 0.065 Uiso 1 1 calc R U . . .
C61 C 0.8660(4) 1.0044(4) 0.0760(3) 0.052(2) Uani 1 1 d . . . . .
H61 H 0.866719 1.052251 0.080791 0.063 Uiso 1 1 calc R U . . .
C12 C 0.6146(6) 0.1637(4) 0.0767(3) 0.075(3) Uani 1 1 d . . . . .
H12 H 0.661088 0.154718 0.073850 0.090 Uiso 1 1 calc R U . . .
C27 C 0.4872(3) 0.3769(4) 0.2175(3) 0.053(2) Uani 1 1 d . . . . .
H27 H 0.457290 0.398085 0.188109 0.064 Uiso 1 1 calc R U . . .
C38 C 0.9674(4) 0.1503(4) 0.4129(3) 0.057(2) Uani 1 1 d . . . . .
H38 H 1.010218 0.144734 0.401923 0.068 Uiso 1 1 calc R U . . .
C90 C 1.0170(4) 0.6413(4) 0.4498(3) 0.052(2) Uani 1 1 d . . . . .
H90 H 1.041711 0.608611 0.473703 0.062 Uiso 1 1 calc R U . . .
C32 C 0.5989(4) 0.2466(7) 0.3881(3) 0.086(4) Uani 1 1 d . . . . .
H32A H 0.586260 0.281678 0.411380 0.129 Uiso 1 1 calc R U . . .
H32B H 0.636611 0.218673 0.408294 0.129 Uiso 1 1 calc R U . . .
H32C H 0.558485 0.217907 0.374292 0.129 Uiso 1 1 calc R U . . .
C50 C 0.7792(4) 0.5811(4) 0.3139(3) 0.0477(18) Uani 1 1 d . . . . .
H50 H 0.772638 0.560191 0.345818 0.057 Uiso 1 1 calc R U . . .
C5 C 1.0094(4) 0.2901(4) 0.2721(3) 0.055(2) Uani 1 1 d . . . . .
H5 H 1.057803 0.283573 0.274597 0.065 Uiso 1 1 calc R U . . .
C52 C 0.8068(4) 0.5749(4) 0.2289(3) 0.0502(19) Uani 1 1 d . . . . .
H52 H 0.819037 0.549379 0.200876 0.060 Uiso 1 1 calc R U . . .
C45 C 0.8139(5) 0.4971(4) 0.0456(3) 0.059(2) Uani 1 1 d . . . . .
H45 H 0.794907 0.516127 0.011686 0.071 Uiso 1 1 calc R U . . .
C43 C 0.9141(4) 0.4684(4) 0.1136(4) 0.056(2) Uani 1 1 d . . . . .
H43 H 0.963033 0.466945 0.125960 0.067 Uiso 1 1 calc R U . . .
C36 C 0.8991(6) 0.1363(4) 0.4778(4) 0.075(3) Uani 1 1 d . . . . .
H36 H 0.895525 0.122436 0.512536 0.090 Uiso 1 1 calc R U . . .
C37 C 0.9603(6) 0.1286(4) 0.4624(4) 0.081(4) Uani 1 1 d . . . . .
H37 H 0.998602 0.108177 0.485932 0.097 Uiso 1 1 calc R U . . .
C29 C 0.5078(4) 0.3292(5) 0.3047(3) 0.060(2) Uani 1 1 d . . . . .
H29 H 0.492656 0.318341 0.336429 0.072 Uiso 1 1 calc R U . . .
C85 C 0.6145(5) 0.6456(4) 0.1459(4) 0.065(2) Uani 1 1 d . . . . .
H85 H 0.642973 0.635913 0.179857 0.078 Uiso 1 1 calc R U . . .
C55 C 0.8260(5) 0.6449(4) 0.1299(3) 0.065(2) Uani 1 1 d . . . . .
H55A H 0.784005 0.624566 0.108126 0.097 Uiso 1 1 calc R U . . .
H55B H 0.859703 0.609086 0.143304 0.097 Uiso 1 1 calc R U . . .
H55C H 0.846259 0.676817 0.108151 0.097 Uiso 1 1 calc R U . . .
C22 C 0.6806(5) 0.5061(5) 0.4724(4) 0.069(3) Uani 1 1 d . . . . .
H22 H 0.703588 0.518239 0.507556 0.083 Uiso 1 1 calc R U . . .
C44 C 0.8855(5) 0.4960(4) 0.0653(4) 0.059(2) Uani 1 1 d . . . . .
H44 H 0.915205 0.515046 0.044484 0.071 Uiso 1 1 calc R U . . .
C13 C 0.5639(6) 0.1438(5) 0.0361(4) 0.081(3) Uani 1 1 d . U . . .
H13 H 0.573310 0.121421 0.005567 0.097 Uiso 1 1 calc R U . . .
C51 C 0.7998(4) 0.5428(4) 0.2748(3) 0.0471(18) Uani 1 1 d . . . . .
H51 H 0.808765 0.495565 0.279587 0.057 Uiso 1 1 calc R U . . .
C16 C 0.5392(5) 0.2100(4) 0.1308(4) 0.075(3) Uani 1 1 d . . . . .
H16A H 0.531430 0.230503 0.162548 0.090 Uiso 1 1 calc R U . . .
C19 C 0.6154(4) 0.4741(6) 0.3687(4) 0.081(3) Uani 1 1 d . . . . .
H19 H 0.592716 0.465247 0.332844 0.098 Uiso 1 1 calc R U . . .
C28 C 0.4632(4) 0.3597(5) 0.2620(4) 0.068(3) Uani 1 1 d . . . . .
H28 H 0.416342 0.368588 0.263712 0.081 Uiso 1 1 calc R U . . .
C21 C 0.6108(5) 0.5159(5) 0.4565(4) 0.074(3) Uani 1 1 d . . . . .
H21 H 0.584435 0.532717 0.480690 0.089 Uiso 1 1 calc R U . . .
C66 C 0.6438(5) 1.0269(5) 0.3985(5) 0.086(4) Uani 1 1 d . . . . .
H66 H 0.637502 1.072436 0.386224 0.103 Uiso 1 1 calc R U . . .
C83 C 0.5415(5) 0.6066(6) 0.0646(4) 0.084(3) Uani 1 1 d . . . . .
H83 H 0.519358 0.570168 0.043244 0.101 Uiso 1 1 calc R U . . .
C84 C 0.5829(6) 0.5939(6) 0.1147(5) 0.094(4) Uani 1 1 d . . . . .
H84 H 0.589141 0.548482 0.127246 0.113 Uiso 1 1 calc R U . . .
C82 C 0.5329(5) 0.6730(6) 0.0462(4) 0.069(3) Uani 1 1 d . . . . .
H82 H 0.504618 0.682378 0.012117 0.083 Uiso 1 1 calc R U . . .
C9 C 0.8602(5) 0.2116(6) 0.1368(3) 0.083(3) Uani 1 1 d . . . . .
H9A H 0.819033 0.193883 0.112308 0.125 Uiso 1 1 calc R U . . .
H9B H 0.890889 0.173883 0.151329 0.125 Uiso 1 1 calc R U . . .
H9C H 0.885010 0.242855 0.117673 0.125 Uiso 1 1 calc R U . . .
C68 C 0.6429(5) 0.9416(7) 0.4681(4) 0.085(3) Uani 1 1 d . . . . .
H68 H 0.635077 0.929284 0.502148 0.102 Uiso 1 1 calc R U . . .
C14 C 0.4994(8) 0.1574(6) 0.0413(5) 0.099(4) Uani 1 1 d . U . . .
H14 H 0.462257 0.144275 0.013111 0.118 Uiso 1 1 calc R U . . .
C20 C 0.5797(5) 0.5011(6) 0.4051(5) 0.096(4) Uani 1 1 d . . . . .
H20 H 0.531337 0.509632 0.393721 0.115 Uiso 1 1 calc R U . . .
C15 C 0.4823(6) 0.1902(6) 0.0863(5) 0.093(4) Uani 1 1 d . U . . .
H15 H 0.435228 0.199016 0.087552 0.111 Uiso 1 1 calc R U . . .
C67 C 0.6333(5) 1.0063(7) 0.4503(4) 0.085(3) Uani 1 1 d . U . . .
H67 H 0.619136 1.039518 0.472694 0.102 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
Y2 O7 2.390(4) . ?
Y2 O8 2.506(4) . ?
Y2 O6 2.356(4) . ?
Y2 O5 2.392(4) . ?
Y2 N13 2.621(5) . ?
Y2 N19 2.646(5) . ?
Y2 N14 2.499(5) . ?
Y2 N12 2.548(5) . ?
Y2 N20 2.491(5) . ?
Y2 N17 2.567(5) . ?
Y1 O3 2.333(4) . ?
Y1 O1 2.377(4) . ?
Y1 O2 2.451(4) . ?
Y1 O4 2.505(4) . ?
Y1 N3 2.638(5) . ?
Y1 N4 2.514(5) . ?
Y1 N2 2.553(5) . ?
Y1 N8 2.618(5) . ?
Y1 N7 2.494(5) . ?
Y1 N9 2.554(5) . ?
O7 C56 1.261(7) . ?
O3 C40 1.265(7) . ?
O8 C63 1.227(7) . ?
O6 C86 1.265(7) . ?
O1 C17 1.280(7) . ?
O2 C10 1.276(8) . ?
O4 C33 1.259(8) . ?
O5 C79 1.273(7) . ?
N13 C72 1.325(8) . ?
N13 C76 1.340(7) . ?
N19 C49 1.360(8) . ?
N19 C53 1.337(8) . ?
N15 N14 1.397(7) . ?
N15 C86 1.320(8) . ?
N14 C71 1.299(7) . ?
N3 C3 1.338(8) . ?
N3 C7 1.349(8) . ?
N1 N2 1.380(7) . ?
N1 C17 1.323(8) . ?
N4 N5 1.384(7) . ?
N4 C8 1.315(9) . ?
N2 C2 1.305(8) . ?
N8 C26 1.329(8) . ?
N8 C30 1.341(9) . ?
N6 N7 1.383(8) . ?
N6 C40 1.328(8) . ?
N12 N11 1.401(7) . ?
N12 C77 1.290(8) . ?
N20 N21 1.418(7) . ?
N20 C54 1.282(9) . ?
N7 C25 1.306(8) . ?
N16 H16 0.8800 . ?
N16 N17 1.392(7) . ?
N16 C63 1.346(8) . ?
N5 C10 1.323(9) . ?
N17 C48 1.279(8) . ?
N11 C79 1.318(8) . ?
N21 C56 1.304(8) . ?
N10 H10 0.8800 . ?
N10 N9 1.400(7) . ?
N10 C33 1.303(9) . ?
C57 C56 1.515(9) . ?
C57 C58 1.391(9) . ?
C57 C62 1.388(10) . ?
C87 C88 1.402(9) . ?
C87 C86 1.493(8) . ?
C87 C92 1.390(9) . ?
N9 C31 1.306(9) . ?
C17 C18 1.490(9) . ?
C2 C3 1.471(8) . ?
C2 C1 1.496(8) . ?
C88 H88 0.9500 . ?
C88 C89 1.380(9) . ?
C40 C41 1.488(9) . ?
C3 C4 1.408(9) . ?
C41 C46 1.395(10) . ?
C41 C42 1.387(10) . ?
C71 C72 1.491(8) . ?
C71 C70 1.501(9) . ?
C72 C73 1.395(9) . ?
C48 C47 1.485(9) . ?
C48 C49 1.478(9) . ?
C33 C34 1.504(9) . ?
C26 C25 1.495(10) . ?
C26 C27 1.419(9) . ?
C63 C64 1.486(9) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C76 C77 1.461(9) . ?
C76 C75 1.396(9) . ?
C58 H58 0.9500 . ?
C58 C59 1.388(10) . ?
C77 C78 1.507(9) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C62 H62 0.9500 . ?
C62 C61 1.405(9) . ?
C18 C23 1.390(10) . ?
C18 C19 1.390(11) . ?
C25 C24 1.492(9) . ?
C46 H46 0.9500 . ?
C46 C45 1.383(11) . ?
C64 C65 1.347(11) . ?
C64 C69 1.397(11) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C42 H42 0.9500 . ?
C42 C43 1.395(10) . ?
C11 C10 1.519(9) . ?
C11 C12 1.384(13) . ?
C11 C16 1.387(13) . ?
C7 C8 1.466(9) . ?
C7 C6 1.382(10) . ?
C49 C50 1.382(9) . ?
C59 H59 0.9500 . ?
C59 C60 1.368(11) . ?
C80 C81 1.379(10) . ?
C80 C79 1.481(9) . ?
C80 C85 1.424(11) . ?
C23 H23 0.9500 . ?
C23 C22 1.351(11) . ?
C34 C39 1.372(11) . ?
C34 C35 1.378(11) . ?
C53 C54 1.468(10) . ?
C53 C52 1.394(10) . ?
C39 H39 0.9500 . ?
C39 C38 1.388(9) . ?
C54 C55 1.514(10) . ?
C81 H81 0.9500 . ?
C81 C82 1.391(11) . ?
C65 H65 0.9500 . ?
C65 C66 1.372(11) . ?
C91 H91 0.9500 . ?
C91 C92 1.371(9) . ?
C91 C90 1.389(11) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C73 H73 0.9500 . ?
C73 C74 1.385(9) . ?
C60 H60 0.9500 . ?
C60 C61 1.355(11) . ?
C92 H92 0.9500 . ?
C30 C31 1.449(10) . ?
C30 C29 1.396(9) . ?
C89 H89 0.9500 . ?
C89 C90 1.372(11) . ?
C74 H74 0.9500 . ?
C74 C75 1.371(9) . ?
C35 H35 0.9500 . ?
C35 C36 1.401(12) . ?
C69 H69 0.9500 . ?
C69 C68 1.376(12) . ?
C31 C32 1.513(10) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C4 H4 0.9500 . ?
C4 C5 1.358(10) . ?
C75 H75 0.9500 . ?
C8 C9 1.505(10) . ?
C6 H6 0.9500 . ?
C6 C5 1.386(10) . ?
C61 H61 0.9500 . ?
C12 H12 0.9500 . ?
C12 C13 1.341(12) . ?
C27 H27 0.9500 . ?
C27 C28 1.369(12) . ?
C38 H38 0.9500 . ?
C38 C37 1.376(14) . ?
C90 H90 0.9500 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C50 H50 0.9500 . ?
C50 C51 1.384(11) . ?
C5 H5 0.9500 . ?
C52 H52 0.9500 . ?
C52 C51 1.369(11) . ?
C45 H45 0.9500 . ?
C45 C44 1.395(13) . ?
C43 H43 0.9500 . ?
C43 C44 1.360(12) . ?
C36 H36 0.9500 . ?
C36 C37 1.355(16) . ?
C37 H37 0.9500 . ?
C29 H29 0.9500 . ?
C29 C28 1.386(12) . ?
C85 H85 0.9500 . ?
C85 C84 1.363(12) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C22 H22 0.9500 . ?
C22 C21 1.362(13) . ?
C44 H44 0.9500 . ?
C13 H13 0.9500 . ?
C13 C14 1.333(17) . ?
C51 H51 0.9500 . ?
C16 H16A 0.9500 . ?
C16 C15 1.475(13) . ?
C19 H19 0.9500 . ?
C19 C20 1.390(13) . ?
C28 H28 0.9500 . ?
C21 H21 0.9500 . ?
C21 C20 1.364(14) . ?
C66 H66 0.9500 . ?
C66 C67 1.447(16) . ?
C83 H83 0.9500 . ?
C83 C84 1.391(16) . ?
C83 C82 1.389(15) . ?
C84 H84 0.9500 . ?
C82 H82 0.9500 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C68 H68 0.9500 . ?
C68 C67 1.353(16) . ?
C14 H14 0.9500 . ?
C14 C15 1.425(17) . ?
C20 H20 0.9500 . ?
C15 H15 0.9500 . ?
C67 H67 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O7 Y2 O8 127.84(14) . . ?
O7 Y2 O5 120.70(15) . . ?
O7 Y2 N13 64.57(15) . . ?
O7 Y2 N19 118.13(15) . . ?
O7 Y2 N14 83.79(15) . . ?
O7 Y2 N12 74.25(15) . . ?
O7 Y2 N20 62.28(16) . . ?
O7 Y2 N17 157.07(15) . . ?
O8 Y2 N13 63.31(15) . . ?
O8 Y2 N19 114.02(15) . . ?
O8 Y2 N12 79.22(15) . . ?
O8 Y2 N17 60.41(15) . . ?
O6 Y2 O7 83.81(14) . . ?
O6 Y2 O8 122.03(14) . . ?
O6 Y2 O5 127.27(15) . . ?
O6 Y2 N13 117.11(15) . . ?
O6 Y2 N19 63.01(15) . . ?
O6 Y2 N14 62.06(15) . . ?
O6 Y2 N12 156.49(16) . . ?
O6 Y2 N20 78.07(16) . . ?
O6 Y2 N17 75.07(15) . . ?
O5 Y2 O8 81.21(15) . . ?
O5 Y2 N13 115.61(15) . . ?
O5 Y2 N19 64.28(16) . . ?
O5 Y2 N14 152.82(16) . . ?
O5 Y2 N12 61.16(15) . . ?
O5 Y2 N20 75.62(17) . . ?
O5 Y2 N17 80.10(15) . . ?
N13 Y2 N19 177.12(16) . . ?
N14 Y2 O8 73.71(15) . . ?
N14 Y2 N13 61.68(15) . . ?
N14 Y2 N19 116.96(16) . . ?
N14 Y2 N12 122.26(16) . . ?
N14 Y2 N17 78.54(15) . . ?
N12 Y2 N13 60.64(15) . . ?
N12 Y2 N19 120.55(16) . . ?
N12 Y2 N17 127.83(16) . . ?
N20 Y2 O8 156.02(16) . . ?
N20 Y2 N13 122.14(16) . . ?
N20 Y2 N19 60.73(17) . . ?
N20 Y2 N14 130.18(17) . . ?
N20 Y2 N12 84.23(17) . . ?
N20 Y2 N17 120.24(17) . . ?
N17 Y2 N13 117.62(16) . . ?
N17 Y2 N19 59.51(16) . . ?
O3 Y1 O1 84.64(16) . . ?
O3 Y1 O2 121.79(15) . . ?
O3 Y1 O4 126.85(14) . . ?
O3 Y1 N3 65.39(15) . . ?
O3 Y1 N4 75.31(16) . . ?
O3 Y1 N2 82.53(15) . . ?
O3 Y1 N8 119.24(16) . . ?
O3 Y1 N7 62.51(16) . . ?
O3 Y1 N9 156.39(17) . . ?
O1 Y1 O2 128.08(15) . . ?
O1 Y1 O4 121.58(14) . . ?
O1 Y1 N3 116.53(15) . . ?
O1 Y1 N4 158.76(16) . . ?
O1 Y1 N2 61.11(15) . . ?
O1 Y1 N8 63.95(16) . . ?
O1 Y1 N7 80.74(16) . . ?
O1 Y1 N9 74.17(18) . . ?
O2 Y1 O4 79.90(14) . . ?
O2 Y1 N3 115.16(15) . . ?
O2 Y1 N4 60.75(17) . . ?
O2 Y1 N2 152.57(15) . . ?
O2 Y1 N8 64.12(16) . . ?
O2 Y1 N7 75.90(15) . . ?
O2 Y1 N9 80.40(16) . . ?
O4 Y1 N3 61.55(15) . . ?
O4 Y1 N4 77.19(15) . . ?
O4 Y1 N2 74.68(15) . . ?
O4 Y1 N8 113.88(16) . . ?
O4 Y1 N9 60.36(16) . . ?
N4 Y1 N3 61.16(16) . . ?
N4 Y1 N2 121.66(16) . . ?
N4 Y1 N8 120.33(17) . . ?
N4 Y1 N9 126.78(18) . . ?
N2 Y1 N3 60.52(15) . . ?
N2 Y1 N8 117.66(16) . . ?
N2 Y1 N9 78.21(16) . . ?
N8 Y1 N3 175.18(17) . . ?
N7 Y1 O4 154.42(15) . . ?
N7 Y1 N3 122.69(17) . . ?
N7 Y1 N4 83.79(16) . . ?
N7 Y1 N2 130.54(16) . . ?
N7 Y1 N8 62.05(18) . . ?
N7 Y1 N9 122.35(17) . . ?
N9 Y1 N3 114.96(16) . . ?
N9 Y1 N8 60.31(17) . . ?
C56 O7 Y2 115.9(4) . . ?
C40 O3 Y1 117.4(4) . . ?
C63 O8 Y2 118.6(4) . . ?
C86 O6 Y2 116.9(4) . . ?
C17 O1 Y1 117.4(4) . . ?
C10 O2 Y1 114.1(4) . . ?
C33 O4 Y1 116.8(4) . . ?
C79 O5 Y2 116.9(4) . . ?
C72 N13 Y2 119.9(4) . . ?
C72 N13 C76 119.4(5) . . ?
C76 N13 Y2 120.7(4) . . ?
C49 N19 Y2 121.8(4) . . ?
C53 N19 Y2 119.9(4) . . ?
C53 N19 C49 117.8(6) . . ?
C86 N15 N14 107.4(5) . . ?
N15 N14 Y2 116.5(3) . . ?
C71 N14 Y2 126.7(4) . . ?
C71 N14 N15 116.6(5) . . ?
C3 N3 Y1 121.3(4) . . ?
C3 N3 C7 118.2(5) . . ?
C7 N3 Y1 120.6(4) . . ?
C17 N1 N2 108.5(5) . . ?
N5 N4 Y1 117.6(4) . . ?
C8 N4 Y1 126.5(4) . . ?
C8 N4 N5 115.7(5) . . ?
N1 N2 Y1 116.9(3) . . ?
C2 N2 Y1 126.8(4) . . ?
C2 N2 N1 116.2(5) . . ?
C26 N8 Y1 119.8(4) . . ?
C26 N8 C30 118.9(6) . . ?
C30 N8 Y1 121.0(4) . . ?
C40 N6 N7 106.9(5) . . ?
N11 N12 Y2 115.9(4) . . ?
C77 N12 Y2 126.0(4) . . ?
C77 N12 N11 117.7(5) . . ?
N21 N20 Y2 115.9(4) . . ?
C54 N20 Y2 128.0(4) . . ?
C54 N20 N21 116.0(5) . . ?
N6 N7 Y1 117.5(4) . . ?
C25 N7 Y1 126.3(4) . . ?
C25 N7 N6 116.0(5) . . ?
N17 N16 H16 123.1 . . ?
C63 N16 H16 123.1 . . ?
C63 N16 N17 113.7(5) . . ?
C10 N5 N4 107.5(5) . . ?
N16 N17 Y2 115.0(3) . . ?
C48 N17 Y2 128.6(4) . . ?
C48 N17 N16 116.4(5) . . ?
C79 N11 N12 108.0(5) . . ?
C56 N21 N20 107.8(5) . . ?
N9 N10 H10 123.1 . . ?
C33 N10 H10 123.1 . . ?
C33 N10 N9 113.9(5) . . ?
C58 C57 C56 121.7(6) . . ?
C62 C57 C56 118.9(6) . . ?
C62 C57 C58 119.4(6) . . ?
C88 C87 C86 119.2(6) . . ?
C92 C87 C88 118.4(6) . . ?
C92 C87 C86 122.3(6) . . ?
N10 N9 Y1 115.1(4) . . ?
C31 N9 Y1 126.8(5) . . ?
C31 N9 N10 118.0(6) . . ?
O1 C17 N1 124.8(6) . . ?
O1 C17 C18 119.8(6) . . ?
N1 C17 C18 115.3(5) . . ?
O7 C56 N21 127.3(6) . . ?
O7 C56 C57 118.6(6) . . ?
N21 C56 C57 114.1(5) . . ?
N2 C2 C3 114.8(5) . . ?
N2 C2 C1 123.8(6) . . ?
C3 C2 C1 121.4(6) . . ?
C87 C88 H88 119.5 . . ?
C89 C88 C87 120.9(6) . . ?
C89 C88 H88 119.5 . . ?
O3 C40 N6 126.8(6) . . ?
O3 C40 C41 116.6(6) . . ?
N6 C40 C41 116.5(6) . . ?
N3 C3 C2 116.5(5) . . ?
N3 C3 C4 122.0(6) . . ?
C4 C3 C2 121.4(6) . . ?
C46 C41 C40 123.0(7) . . ?
C42 C41 C40 119.0(6) . . ?
C42 C41 C46 118.0(7) . . ?
O6 C86 N15 126.3(5) . . ?
O6 C86 C87 118.0(5) . . ?
N15 C86 C87 115.7(5) . . ?
N14 C71 C72 114.3(5) . . ?
N14 C71 C70 125.1(5) . . ?
C72 C71 C70 120.5(5) . . ?
N13 C72 C71 116.9(5) . . ?
N13 C72 C73 122.1(6) . . ?
C73 C72 C71 120.9(6) . . ?
N17 C48 C47 126.7(6) . . ?
N17 C48 C49 114.5(6) . . ?
C49 C48 C47 118.8(6) . . ?
O4 C33 N10 121.7(6) . . ?
O4 C33 C34 118.6(7) . . ?
N10 C33 C34 119.7(6) . . ?
N8 C26 C25 116.6(6) . . ?
N8 C26 C27 121.5(7) . . ?
C27 C26 C25 121.6(6) . . ?
O8 C63 N16 121.2(6) . . ?
O8 C63 C64 121.1(6) . . ?
N16 C63 C64 117.7(6) . . ?
C71 C70 H70A 109.5 . . ?
C71 C70 H70B 109.5 . . ?
C71 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
N13 C76 C77 116.5(6) . . ?
N13 C76 C75 121.7(6) . . ?
C75 C76 C77 121.8(6) . . ?
C57 C58 H58 119.9 . . ?
C59 C58 C57 120.2(7) . . ?
C59 C58 H58 119.9 . . ?
N12 C77 C76 115.3(5) . . ?
N12 C77 C78 123.9(6) . . ?
C76 C77 C78 120.8(6) . . ?
C48 C47 H47A 109.5 . . ?
C48 C47 H47B 109.5 . . ?
C48 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C57 C62 H62 120.4 . . ?
C57 C62 C61 119.1(7) . . ?
C61 C62 H62 120.4 . . ?
C23 C18 C17 121.3(6) . . ?
C19 C18 C17 119.7(7) . . ?
C19 C18 C23 119.0(7) . . ?
N7 C25 C26 114.4(5) . . ?
N7 C25 C24 126.2(7) . . ?
C24 C25 C26 119.4(6) . . ?
C41 C46 H46 119.5 . . ?
C45 C46 C41 121.1(8) . . ?
C45 C46 H46 119.5 . . ?
C65 C64 C63 119.4(7) . . ?
C65 C64 C69 118.3(7) . . ?
C69 C64 C63 122.2(7) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C41 C42 H42 119.1 . . ?
C41 C42 C43 121.8(8) . . ?
C43 C42 H42 119.1 . . ?
C12 C11 C10 121.3(8) . . ?
C12 C11 C16 121.6(8) . . ?
C16 C11 C10 117.0(8) . . ?
O2 C10 N5 126.3(6) . . ?
O2 C10 C11 120.3(7) . . ?
N5 C10 C11 113.4(6) . . ?
N3 C7 C8 115.8(6) . . ?
N3 C7 C6 122.1(6) . . ?
C6 C7 C8 122.1(6) . . ?
N19 C49 C48 115.0(6) . . ?
N19 C49 C50 122.6(6) . . ?
C50 C49 C48 122.4(6) . . ?
C58 C59 H59 120.2 . . ?
C60 C59 C58 119.7(7) . . ?
C60 C59 H59 120.2 . . ?
C81 C80 C79 123.1(7) . . ?
C81 C80 C85 117.9(7) . . ?
C85 C80 C79 118.9(7) . . ?
C18 C23 H23 119.2 . . ?
C22 C23 C18 121.6(8) . . ?
C22 C23 H23 119.2 . . ?
C39 C34 C33 118.8(7) . . ?
C39 C34 C35 120.0(7) . . ?
C35 C34 C33 121.2(8) . . ?
N19 C53 C54 115.5(6) . . ?
N19 C53 C52 121.8(7) . . ?
C52 C53 C54 122.7(6) . . ?
C34 C39 H39 119.4 . . ?
C34 C39 C38 121.1(8) . . ?
C38 C39 H39 119.4 . . ?
N20 C54 C53 115.5(6) . . ?
N20 C54 C55 124.3(7) . . ?
C53 C54 C55 120.2(6) . . ?
C80 C81 H81 119.2 . . ?
C80 C81 C82 121.5(9) . . ?
C82 C81 H81 119.2 . . ?
O5 C79 N11 125.9(6) . . ?
O5 C79 C80 119.2(6) . . ?
N11 C79 C80 114.9(6) . . ?
C64 C65 H65 117.9 . . ?
C64 C65 C66 124.2(10) . . ?
C66 C65 H65 117.9 . . ?
C92 C91 H91 119.1 . . ?
C92 C91 C90 121.8(7) . . ?
C90 C91 H91 119.1 . . ?
C25 C24 H24A 109.5 . . ?
C25 C24 H24B 109.5 . . ?
C25 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C72 C73 H73 120.7 . . ?
C74 C73 C72 118.5(6) . . ?
C74 C73 H73 120.7 . . ?
C59 C60 H60 119.4 . . ?
C61 C60 C59 121.1(7) . . ?
C61 C60 H60 119.4 . . ?
C87 C92 H92 120.1 . . ?
C91 C92 C87 119.7(7) . . ?
C91 C92 H92 120.1 . . ?
N8 C30 C31 117.2(6) . . ?
N8 C30 C29 122.8(7) . . ?
C29 C30 C31 120.0(7) . . ?
C88 C89 H89 119.9 . . ?
C90 C89 C88 120.3(7) . . ?
C90 C89 H89 119.9 . . ?
C73 C74 H74 120.3 . . ?
C75 C74 C73 119.3(6) . . ?
C75 C74 H74 120.3 . . ?
C34 C35 H35 120.8 . . ?
C34 C35 C36 118.4(10) . . ?
C36 C35 H35 120.8 . . ?
C64 C69 H69 119.2 . . ?
C68 C69 C64 121.6(10) . . ?
C68 C69 H69 119.2 . . ?
N9 C31 C30 114.1(6) . . ?
N9 C31 C32 123.3(7) . . ?
C30 C31 C32 122.5(7) . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C3 C4 H4 120.3 . . ?
C5 C4 C3 119.4(7) . . ?
C5 C4 H4 120.3 . . ?
C76 C75 H75 120.6 . . ?
C74 C75 C76 118.9(6) . . ?
C74 C75 H75 120.6 . . ?
N4 C8 C7 115.6(6) . . ?
N4 C8 C9 124.8(7) . . ?
C7 C8 C9 119.5(7) . . ?
C7 C6 H6 120.2 . . ?
C7 C6 C5 119.7(7) . . ?
C5 C6 H6 120.2 . . ?
C62 C61 H61 119.8 . . ?
C60 C61 C62 120.4(8) . . ?
C60 C61 H61 119.8 . . ?
C11 C12 H12 117.2 . . ?
C13 C12 C11 125.6(12) . . ?
C13 C12 H12 117.2 . . ?
C26 C27 H27 120.5 . . ?
C28 C27 C26 118.9(7) . . ?
C28 C27 H27 120.5 . . ?
C39 C38 H38 120.6 . . ?
C37 C38 C39 118.8(9) . . ?
C37 C38 H38 120.6 . . ?
C91 C90 H90 120.6 . . ?
C89 C90 C91 118.8(7) . . ?
C89 C90 H90 120.6 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C49 C50 H50 120.4 . . ?
C49 C50 C51 119.2(7) . . ?
C51 C50 H50 120.4 . . ?
C4 C5 C6 118.7(7) . . ?
C4 C5 H5 120.7 . . ?
C6 C5 H5 120.7 . . ?
C53 C52 H52 119.8 . . ?
C51 C52 C53 120.4(7) . . ?
C51 C52 H52 119.8 . . ?
C46 C45 H45 120.6 . . ?
C46 C45 C44 118.8(8) . . ?
C44 C45 H45 120.6 . . ?
C42 C43 H43 120.8 . . ?
C44 C43 C42 118.5(8) . . ?
C44 C43 H43 120.8 . . ?
C35 C36 H36 119.4 . . ?
C37 C36 C35 121.2(9) . . ?
C37 C36 H36 119.4 . . ?
C38 C37 H37 119.8 . . ?
C36 C37 C38 120.4(8) . . ?
C36 C37 H37 119.8 . . ?
C30 C29 H29 121.0 . . ?
C28 C29 C30 118.0(7) . . ?
C28 C29 H29 121.0 . . ?
C80 C85 H85 119.8 . . ?
C84 C85 C80 120.4(9) . . ?
C84 C85 H85 119.8 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C23 C22 H22 119.8 . . ?
C23 C22 C21 120.4(9) . . ?
C21 C22 H22 119.8 . . ?
C45 C44 H44 119.1 . . ?
C43 C44 C45 121.8(7) . . ?
C43 C44 H44 119.1 . . ?
C12 C13 H13 122.2 . . ?
C14 C13 C12 115.5(12) . . ?
C14 C13 H13 122.2 . . ?
C50 C51 H51 120.9 . . ?
C52 C51 C50 118.2(7) . . ?
C52 C51 H51 120.9 . . ?
C11 C16 H16A 122.9 . . ?
C11 C16 C15 114.1(10) . . ?
C15 C16 H16A 122.9 . . ?
C18 C19 H19 121.5 . . ?
C18 C19 C20 117.1(9) . . ?
C20 C19 H19 121.5 . . ?
C27 C28 C29 119.7(7) . . ?
C27 C28 H28 120.2 . . ?
C29 C28 H28 120.2 . . ?
C22 C21 H21 120.7 . . ?
C22 C21 C20 118.6(9) . . ?
C20 C21 H21 120.7 . . ?
C65 C66 H66 122.5 . . ?
C65 C66 C67 115.1(10) . . ?
C67 C66 H66 122.5 . . ?
C84 C83 H83 120.4 . . ?
C82 C83 H83 120.4 . . ?
C82 C83 C84 119.3(9) . . ?
C85 C84 C83 121.1(11) . . ?
C85 C84 H84 119.5 . . ?
C83 C84 H84 119.5 . . ?
C81 C82 H82 120.1 . . ?
C83 C82 C81 119.8(9) . . ?
C83 C82 H82 120.1 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C69 C68 H68 120.9 . . ?
C67 C68 C69 118.3(10) . . ?
C67 C68 H68 120.9 . . ?
C13 C14 H14 117.7 . . ?
C13 C14 C15 124.6(11) . . ?
C15 C14 H14 117.7 . . ?
C19 C20 H20 118.5 . . ?
C21 C20 C19 123.1(9) . . ?
C21 C20 H20 118.5 . . ?
C16 C15 H15 120.8 . . ?
C14 C15 C16 118.5(11) . . ?
C14 C15 H15 120.8 . . ?
C66 C67 H67 118.7 . . ?
C68 C67 C66 122.5(9) . . ?
C68 C67 H67 118.7 . . ?

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
Y2 O7 C56 N21 -27.0(8) . . . . ?
Y2 O7 C56 C57 155.3(4) . . . . ?
Y2 O8 C63 N16 -30.1(7) . . . . ?
Y2 O8 C63 C64 150.9(5) . . . . ?
Y2 O6 C86 N15 -28.8(8) . . . . ?
Y2 O6 C86 C87 149.8(4) . . . . ?
Y2 O5 C79 N11 -31.0(8) . . . . ?
Y2 O5 C79 C80 146.8(5) . . . . ?
Y2 N13 C72 C71 0.0(7) . . . . ?
Y2 N13 C72 C73 176.3(5) . . . . ?
Y2 N13 C76 C77 5.8(8) . . . . ?
Y2 N13 C76 C75 -174.8(5) . . . . ?
Y2 N19 C49 C48 9.7(8) . . . . ?
Y2 N19 C49 C50 -172.4(5) . . . . ?
Y2 N19 C53 C54 -5.1(8) . . . . ?
Y2 N19 C53 C52 173.4(5) . . . . ?
Y2 N14 C71 C72 -9.2(8) . . . . ?
Y2 N14 C71 C70 175.2(5) . . . . ?
Y2 N12 N11 C79 23.7(6) . . . . ?
Y2 N12 C77 C76 -9.4(8) . . . . ?
Y2 N12 C77 C78 174.3(5) . . . . ?
Y2 N20 N21 C56 24.4(6) . . . . ?
Y2 N20 C54 C53 -6.6(9) . . . . ?
Y2 N20 C54 C55 177.5(6) . . . . ?
Y2 N17 C48 C47 -176.1(5) . . . . ?
Y2 N17 C48 C49 3.3(8) . . . . ?
Y1 O3 C40 N6 26.9(8) . . . . ?
Y1 O3 C40 C41 -156.3(4) . . . . ?
Y1 O1 C17 N1 33.9(8) . . . . ?
Y1 O1 C17 C18 -148.8(5) . . . . ?
Y1 O2 C10 N5 31.9(8) . . . . ?
Y1 O2 C10 C11 -148.4(5) . . . . ?
Y1 O4 C33 N10 32.9(8) . . . . ?
Y1 O4 C33 C34 -149.3(5) . . . . ?
Y1 N3 C3 C2 -1.7(8) . . . . ?
Y1 N3 C3 C4 178.6(5) . . . . ?
Y1 N3 C7 C8 -0.9(8) . . . . ?
Y1 N3 C7 C6 -179.7(6) . . . . ?
Y1 N4 N5 C10 -26.4(6) . . . . ?
Y1 N4 C8 C7 7.6(9) . . . . ?
Y1 N4 C8 C9 -176.1(7) . . . . ?
Y1 N2 C2 C3 2.1(8) . . . . ?
Y1 N2 C2 C1 -179.4(5) . . . . ?
Y1 N8 C26 C25 3.8(8) . . . . ?
Y1 N8 C26 C27 -171.1(5) . . . . ?
Y1 N8 C30 C31 -9.6(9) . . . . ?
Y1 N8 C30 C29 169.0(6) . . . . ?
Y1 N7 C25 C26 10.5(8) . . . . ?
Y1 N7 C25 C24 -171.6(5) . . . . ?
Y1 N9 C31 C30 -0.6(10) . . . . ?
Y1 N9 C31 C32 175.9(7) . . . . ?
O3 C40 C41 C46 -167.4(6) . . . . ?
O3 C40 C41 C42 13.5(9) . . . . ?
O8 C63 C64 C65 -16.2(10) . . . . ?
O8 C63 C64 C69 161.9(7) . . . . ?
O1 C17 C18 C23 -169.7(7) . . . . ?
O1 C17 C18 C19 9.5(11) . . . . ?
O4 C33 C34 C39 19.1(9) . . . . ?
O4 C33 C34 C35 -161.9(7) . . . . ?
N13 C72 C73 C74 -1.0(11) . . . . ?
N13 C76 C77 N12 1.8(9) . . . . ?
N13 C76 C77 C78 178.2(6) . . . . ?
N13 C76 C75 C74 -1.9(11) . . . . ?
N19 C49 C50 C51 0.7(11) . . . . ?
N19 C53 C54 N20 7.3(9) . . . . ?
N19 C53 C54 C55 -176.7(7) . . . . ?
N19 C53 C52 C51 -2.5(11) . . . . ?
N15 N14 C71 C72 174.8(5) . . . . ?
N15 N14 C71 C70 -0.8(9) . . . . ?
N14 N15 C86 O6 2.7(8) . . . . ?
N14 N15 C86 C87 -175.9(5) . . . . ?
N14 C71 C72 N13 5.4(9) . . . . ?
N14 C71 C72 C73 -171.0(6) . . . . ?
N3 C3 C4 C5 1.3(12) . . . . ?
N3 C7 C8 N4 -3.9(10) . . . . ?
N3 C7 C8 C9 179.6(8) . . . . ?
N3 C7 C6 C5 1.0(13) . . . . ?
N1 N2 C2 C3 -178.8(5) . . . . ?
N1 N2 C2 C1 -0.3(9) . . . . ?
N1 C17 C18 C23 7.9(10) . . . . ?
N1 C17 C18 C19 -172.9(8) . . . . ?
N4 N5 C10 O2 -3.7(9) . . . . ?
N4 N5 C10 C11 176.7(5) . . . . ?
N2 N1 C17 O1 -8.4(9) . . . . ?
N2 N1 C17 C18 174.1(5) . . . . ?
N2 C2 C3 N3 -0.1(9) . . . . ?
N2 C2 C3 C4 179.6(6) . . . . ?
N8 C26 C25 N7 -8.8(9) . . . . ?
N8 C26 C25 C24 173.1(6) . . . . ?
N8 C26 C27 C28 -0.4(12) . . . . ?
N8 C30 C31 N9 6.6(11) . . . . ?
N8 C30 C31 C32 -169.9(8) . . . . ?
N8 C30 C29 C28 4.4(13) . . . . ?
N6 N7 C25 C26 -174.0(5) . . . . ?
N6 N7 C25 C24 3.9(9) . . . . ?
N6 C40 C41 C46 9.7(9) . . . . ?
N6 C40 C41 C42 -169.4(6) . . . . ?
N12 N11 C79 O5 3.4(9) . . . . ?
N12 N11 C79 C80 -174.5(5) . . . . ?
N20 N21 C56 O7 0.9(9) . . . . ?
N20 N21 C56 C57 178.7(5) . . . . ?
N7 N6 C40 O3 -3.3(9) . . . . ?
N7 N6 C40 C41 180.0(5) . . . . ?
N16 N17 C48 C47 1.0(9) . . . . ?
N16 N17 C48 C49 -179.6(5) . . . . ?
N16 C63 C64 C65 164.8(6) . . . . ?
N16 C63 C64 C69 -17.2(10) . . . . ?
N5 N4 C8 C7 -178.2(6) . . . . ?
N5 N4 C8 C9 -1.9(11) . . . . ?
N17 N16 C63 O8 4.1(8) . . . . ?
N17 N16 C63 C64 -176.8(5) . . . . ?
N17 C48 C49 N19 -8.2(9) . . . . ?
N17 C48 C49 C50 173.8(7) . . . . ?
N11 N12 C77 C76 178.4(5) . . . . ?
N11 N12 C77 C78 2.1(10) . . . . ?
N21 N20 C54 C53 178.0(5) . . . . ?
N21 N20 C54 C55 2.2(11) . . . . ?
N10 N9 C31 C30 -178.1(6) . . . . ?
N10 N9 C31 C32 -1.6(12) . . . . ?
N10 C33 C34 C39 -163.1(7) . . . . ?
N10 C33 C34 C35 15.9(10) . . . . ?
C57 C58 C59 C60 1.2(10) . . . . ?
C57 C62 C61 C60 2.2(11) . . . . ?
C87 C88 C89 C90 -0.2(11) . . . . ?
N9 N10 C33 O4 -7.0(9) . . . . ?
N9 N10 C33 C34 175.4(6) . . . . ?
C17 N1 N2 Y1 -18.8(6) . . . . ?
C17 N1 N2 C2 162.1(6) . . . . ?
C17 C18 C23 C22 -176.7(8) . . . . ?
C17 C18 C19 C20 176.2(9) . . . . ?
C56 C57 C58 C59 178.4(6) . . . . ?
C56 C57 C62 C61 179.9(6) . . . . ?
C2 C3 C4 C5 -178.4(7) . . . . ?
C88 C87 C86 O6 -12.3(9) . . . . ?
C88 C87 C86 N15 166.5(6) . . . . ?
C88 C87 C92 C91 -1.8(11) . . . . ?
C88 C89 C90 C91 -1.0(12) . . . . ?
C40 N6 N7 Y1 -20.2(6) . . . . ?
C40 N6 N7 C25 163.9(6) . . . . ?
C40 C41 C46 C45 178.2(7) . . . . ?
C40 C41 C42 C43 -179.4(7) . . . . ?
C3 N3 C7 C8 178.7(6) . . . . ?
C3 N3 C7 C6 -0.2(10) . . . . ?
C3 C4 C5 C6 -0.5(13) . . . . ?
C41 C46 C45 C44 1.7(11) . . . . ?
C41 C42 C43 C44 0.7(12) . . . . ?
C86 N15 N14 Y2 23.0(6) . . . . ?
C86 N15 N14 C71 -160.6(6) . . . . ?
C86 C87 C88 C89 -176.9(6) . . . . ?
C86 C87 C92 C91 176.6(7) . . . . ?
C71 C72 C73 C74 175.2(7) . . . . ?
C72 N13 C76 C77 -175.8(6) . . . . ?
C72 N13 C76 C75 3.5(10) . . . . ?
C72 C73 C74 C75 2.5(11) . . . . ?
C48 C49 C50 C51 178.5(6) . . . . ?
C33 N10 N9 Y1 -21.3(7) . . . . ?
C33 N10 N9 C31 156.4(7) . . . . ?
C33 C34 C39 C38 179.6(6) . . . . ?
C33 C34 C35 C36 -177.4(7) . . . . ?
C26 N8 C30 C31 176.9(7) . . . . ?
C26 N8 C30 C29 -4.5(11) . . . . ?
C26 C27 C28 C29 0.4(13) . . . . ?
C63 N16 N17 Y2 22.2(6) . . . . ?
C63 N16 N17 C48 -155.3(6) . . . . ?
C63 C64 C65 C66 179.8(8) . . . . ?
C63 C64 C69 C68 -178.1(8) . . . . ?
C70 C71 C72 N13 -178.7(6) . . . . ?
C70 C71 C72 C73 4.9(10) . . . . ?
C76 N13 C72 C71 -178.4(6) . . . . ?
C76 N13 C72 C73 -2.0(10) . . . . ?
C58 C57 C56 O7 161.0(6) . . . . ?
C58 C57 C56 N21 -16.9(8) . . . . ?
C58 C57 C62 C61 -2.3(10) . . . . ?
C58 C59 C60 C61 -1.3(11) . . . . ?
C77 N12 N11 C79 -163.3(6) . . . . ?
C77 C76 C75 C74 177.4(7) . . . . ?
C47 C48 C49 N19 171.2(6) . . . . ?
C47 C48 C49 C50 -6.7(10) . . . . ?
C62 C57 C56 O7 -21.3(9) . . . . ?
C62 C57 C56 N21 160.7(6) . . . . ?
C62 C57 C58 C59 0.7(10) . . . . ?
C18 C23 C22 C21 -0.1(15) . . . . ?
C18 C19 C20 C21 1.5(19) . . . . ?
C25 C26 C27 C28 -175.1(7) . . . . ?
C46 C41 C42 C43 1.5(11) . . . . ?
C46 C45 C44 C43 0.7(12) . . . . ?
C64 C65 C66 C67 -1.9(14) . . . . ?
C64 C69 C68 C67 -1.1(14) . . . . ?
C1 C2 C3 N3 -178.7(6) . . . . ?
C1 C2 C3 C4 1.0(10) . . . . ?
C42 C41 C46 C45 -2.7(11) . . . . ?
C42 C43 C44 C45 -1.8(12) . . . . ?
C11 C12 C13 C14 0.2(15) . . . . ?
C11 C16 C15 C14 2.4(13) . . . . ?
C10 C11 C12 C13 -175.1(8) . . . . ?
C10 C11 C16 C15 174.1(7) . . . . ?
C7 N3 C3 C2 178.8(6) . . . . ?
C7 N3 C3 C4 -0.9(10) . . . . ?
C7 C6 C5 C4 -0.6(13) . . . . ?
C49 N19 C53 C54 -177.1(6) . . . . ?
C49 N19 C53 C52 1.4(10) . . . . ?
C49 C50 C51 C52 -1.7(11) . . . . ?
C59 C60 C61 C62 -0.4(12) . . . . ?
C80 C81 C82 C83 -2.3(13) . . . . ?
C80 C85 C84 C83 0.7(17) . . . . ?
C23 C18 C19 C20 -4.6(15) . . . . ?
C23 C22 C21 C20 -3.1(16) . . . . ?
C34 C39 C38 C37 -1.6(11) . . . . ?
C34 C35 C36 C37 -2.9(13) . . . . ?
C53 N19 C49 C48 -178.5(6) . . . . ?
C53 N19 C49 C50 -0.5(10) . . . . ?
C53 C52 C51 C50 2.5(11) . . . . ?
C39 C34 C35 C36 1.6(11) . . . . ?
C39 C38 C37 C36 0.3(12) . . . . ?
C54 N20 N21 C56 -159.6(6) . . . . ?
C54 C53 C52 C51 175.9(7) . . . . ?
C81 C80 C79 O5 168.7(6) . . . . ?
C81 C80 C79 N11 -13.3(10) . . . . ?
C81 C80 C85 C84 -2.6(14) . . . . ?
C79 C80 C81 C82 -180.0(7) . . . . ?
C79 C80 C85 C84 -179.4(9) . . . . ?
C65 C64 C69 C68 0.0(12) . . . . ?
C65 C66 C67 C68 0.7(15) . . . . ?
C73 C74 C75 C76 -1.1(11) . . . . ?
C92 C87 C88 C89 1.6(10) . . . . ?
C92 C87 C86 O6 169.3(6) . . . . ?
C92 C87 C86 N15 -12.0(9) . . . . ?
C92 C91 C90 C89 0.8(13) . . . . ?
C30 N8 C26 C25 177.4(6) . . . . ?
C30 N8 C26 C27 2.4(10) . . . . ?
C30 C29 C28 C27 -2.3(14) . . . . ?
C35 C34 C39 C38 0.6(11) . . . . ?
C35 C36 C37 C38 2.0(14) . . . . ?
C69 C64 C65 C66 1.6(13) . . . . ?
C69 C68 C67 C66 0.8(16) . . . . ?
C31 C30 C29 C28 -177.0(8) . . . . ?
C75 C76 C77 N12 -177.5(7) . . . . ?
C75 C76 C77 C78 -1.1(11) . . . . ?
C8 N4 N5 C10 158.8(6) . . . . ?
C8 C7 C6 C5 -177.8(8) . . . . ?
C6 C7 C8 N4 174.9(7) . . . . ?
C6 C7 C8 C9 -1.5(12) . . . . ?
C12 C11 C10 O2 -158.6(7) . . . . ?
C12 C11 C10 N5 21.1(9) . . . . ?
C12 C11 C16 C15 -2.8(12) . . . . ?
C12 C13 C14 C15 -0.6(17) . . . . ?
C27 C26 C25 N7 166.1(6) . . . . ?
C27 C26 C25 C24 -11.9(10) . . . . ?
C90 C91 C92 C87 0.6(13) . . . . ?
C52 C53 C54 N20 -171.2(7) . . . . ?
C52 C53 C54 C55 4.8(11) . . . . ?
C29 C30 C31 N9 -172.0(8) . . . . ?
C29 C30 C31 C32 11.5(13) . . . . ?
C85 C80 C81 C82 3.4(11) . . . . ?
C85 C80 C79 O5 -14.7(10) . . . . ?
C85 C80 C79 N11 163.3(7) . . . . ?
C22 C21 C20 C19 2.4(19) . . . . ?
C13 C14 C15 C16 -0.8(18) . . . . ?
C16 C11 C10 O2 24.5(10) . . . . ?
C16 C11 C10 N5 -155.8(7) . . . . ?
C16 C11 C12 C13 1.6(13) . . . . ?
C19 C18 C23 C22 4.0(13) . . . . ?
C84 C83 C82 C81 0.3(15) . . . . ?
C82 C83 C84 C85 0.5(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 -0.013 0.040 0.250 116.2 12.1 ?
2 0.013 -0.040 0.750 116.2 12.2 ?
3 -0.013 0.460 0.750 116.2 12.1 ?
4 0.013 0.540 0.250 116.2 12.2 ?
5 0.229 0.230 0.494 118.7 50.6 ?
6 0.229 0.270 0.994 118.7 50.6 ?
7 0.267 0.744 0.487 121.4 48.2 ?
8 0.267 0.756 -0.013 121.4 48.2 ?
9 0.508 0.601 0.254 162.4 18.3 ?
10 0.508 0.899 0.754 162.4 18.3 ?
11 0.492 0.101 0.246 162.4 18.1 ?
12 0.492 0.399 0.746 162.4 18.1 ?
13 0.500 0.125 0.920 8.5 1.3 ?
14 0.500 0.375 0.420 8.5 1.3 ?
15 0.500 0.625 0.580 8.5 1.3 ?
16 0.500 0.875 0.080 8.5 1.3 ?
17 0.733 0.256 0.513 121.4 48.5 ?
18 0.733 0.244 0.013 121.4 48.5 ?
19 0.771 0.770 0.506 118.7 50.7 ?
20 0.771 0.730 0.006 118.7 50.7 ?

_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_mo_vs110c_test_0m
_database_code_depnum_ccdc_archive 'CCDC 2378634'
loop_
_audit_author_name
_audit_author_address
'Vaibhav Singh'
;IISER Tirupati
India
;
_audit_update_record             
;
2024-08-20 deposited with the CCDC.	2025-02-04 downloaded from the CCDC.
;
_audit_creation_date             2024-03-31
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C83 H68 N10 O9 P2 Y2'
_chemical_formula_sum            'C83 H68 N10 O9 P2 Y2'
_chemical_formula_weight         1589.23
_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'
P P 0.1023 0.0942 '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                   9.4938(5)
_cell_length_b                   24.7455(17)
_cell_length_c                   32.698(2)
_cell_angle_alpha                91.498(2)
_cell_angle_beta                 96.674(2)
_cell_angle_gamma                91.932(2)
_cell_volume                     7621.8(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9858
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      23.09
_cell_measurement_theta_min      2.34
_shelx_estimated_absorpt_T_max   0.923
_shelx_estimated_absorpt_T_min   0.793
_exptl_absorpt_coefficient_mu    1.622
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.6382
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0935 before and 0.0628 after correction.
The Ratio of minimum to maximum transmission is 0.8565.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic yellowish yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3264
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1123
_diffrn_reflns_av_unetI/netI     0.0715
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            154166
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.955
_diffrn_reflns_theta_max         24.955
_diffrn_reflns_theta_min         1.882
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_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           1.4
_diffrn_source_power             0.07
_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                17217
_reflns_number_total             26652
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.831
_refine_diff_density_min         -1.220
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2022
_refine_ls_number_reflns         26652
_refine_ls_number_restraints     72
_refine_ls_R_factor_all          0.1186
_refine_ls_R_factor_gt           0.0711
_refine_ls_restrained_S_all      1.028
_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)+(0.0725P)²+24.9897P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1641
_refine_ls_wR_factor_ref         0.1899
_refine_special_details          ?
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
Uanis(C1I) \\sim Ueq: with sigma of 0.015 and sigma for terminal atoms of 0.03
Uanis(C91) \\sim Ueq: with sigma of 0.015 and sigma for terminal atoms of 0.03
Uanis(C152) \\sim Ueq: with sigma of 0.015 and sigma for terminal atoms of 0.03
Uanis(C144) \\sim Ueq, Uanis(C1C) \\sim Ueq, Uanis(C145) \\sim Ueq, Uanis(C1F)
\\sim Ueq, Uanis(C146) \\sim Ueq, Uanis(C1I) \\sim Ueq, Uanis(C1E) \\sim Ueq,
Uanis(C148) \\sim Ueq, Uanis(C143) \\sim Ueq: with sigma of 0.015 and sigma for
terminal atoms of 0.03
Uanis(O14) \\sim Ueq: with sigma of 0.015 and sigma for terminal atoms of 0.03
Uanis(Y1) = Uanis(C47)
Uanis(Y4) = Uanis(C107)
2. Others
 Fixed Sof: H139(0.4) H13A(0.6) H146(0.5) H14A(0.5) H15A(0.5) H15B(0.5)
 H151(0.5) H15C(0.5) C142(0.4) H142(0.4) C144(0.6) H144(0.6) C140(0.4)
 H140(0.4) C87A(0.5) H87A(0.5) C88A(0.5) H88A(0.5) C90A(0.5) C141(0.5)
 H141(0.5) C148(0.5) H148(0.5) C145(0.5) H145(0.5) C153(0.5) H153(0.5) C1A(0.6)
 H1A(0.6) C1B(0.6) H1B(0.6) C1C(0.4) H1C(0.4) C87B(0.5) H87B(0.5) C88B(0.5)
 H88B(0.5) C90B(0.5) C1D(0.5) H1D(0.5) C1E(0.5) H1E(0.5) C1F(0.5) H1F(0.5)
 C1G(0.5) H1G(0.5) C89A(0.5) H89A(0.5) C89B(0.5) H89B(0.5) C152(0.5) H152(0.5)
 C1H(0.5) H1H(0.5) C147(0.5) H147(0.5) C1I(0.5) H1I(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C154(H15A,H15B)
3.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C59(H59), C65(H65), C6(H6), C15(H15), C4(H4), C5(H5), C13(H13),
 C58(H58), C16(H16), C51(H51), C126(H126), C14(H14), C64(H64), C49(H49),
 C23(H23), C19(H19), C55(H55), C75(H75), C57(H57), C20(H20), C74(H74), C53(H53),
  C73(H73), C61(H61), C165(H165), C71(H71), C50(H50), C42(H42), C129(H129),
 C166(H166), C21(H21), C160(H160), C132(H132), C106(H106), C22(H22), C128(H128),
  C159(H159), C130(H130), C63(H63), C127(H127), C83(H83), C136(H136),
 C135(H135), C162(H162), C77(H77), C139(H139), C139(H13A), C28(H28), C27(H27),
 C67(H67), C56(H56), C52(H52), C102(H102), C164(H164), C46(H46), C82(H82),
 C43(H43), C158(H158), C105(H105), C62(H62), C134(H134), C70(H70), C133(H133),
 C29(H29), C76(H76), C45(H45), C163(H163), C138(H138), C111(H111), C44(H44),
 C157(H157), C156(H156), C123(H123), C39(H39), C79(H79), C113(H113), C104(H104),
  C81(H81), C35(H35), C103(H103), C119(H119), C121(H121), C37(H37), C36(H36),
 C122(H122), C69(H69), C99(H99), C112(H112), C95(H95), C68(H68), C98(H98),
 C38(H38), C150(H150), C80(H80), C120(H120), C97(H97), C96(H96), C146(H146),
 C146(H14A), C151(H151), C151(H15C), C142(H142), C144(H144), C140(H140),
 C87A(H87A), C88A(H88A), C141(H141), C148(H148), C145(H145), C153(H153),
 C1A(H1A), C1B(H1B), C1C(H1C), C87B(H87B), C88B(H88B), C1D(H1D), C1E(H1E),
 C1F(H1F), C1G(H1G), C89A(H89A), C89B(H89B), C152(H152), C1H(H1H), C147(H147),
 C1I(H1I)
3.c Idealised Me refined as rotating group:
 C1(H1J,H1K,H1L), C9(H9A,H9B,H9C), C24(H24A,H24B,H24C), C108(H10A,H10B,H10C),
 C32(H32A,H32B,H32C), C116(H11A,H11B,H11C), C84(H84A,H84B,H84C), C92(H92A,H92B,
 H92C)
;
_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 0.36659(6) 0.75925(2) 0.93437(2) 0.03858(16) Uani 1 1 d . . . . .
Y2 Y 0.29016(6) 0.68112(2) 0.80008(2) 0.04125(16) Uani 1 1 d . . . . .
Y4 Y 0.59793(6) 0.26374(3) 0.56794(2) 0.04941(18) Uani 1 1 d . . . . .
Y3 Y 0.68096(6) 0.18522(3) 0.69899(2) 0.0540(2) Uani 1 1 d . . . . .
P1 P 0.57789(15) 0.78147(6) 1.03873(5) 0.0347(4) Uani 1 1 d . . . . .
P2 P 0.37281(18) 0.59611(7) 0.70906(5) 0.0444(4) Uani 1 1 d . . . . .
P4 P 0.38613(18) 0.27820(7) 0.46343(5) 0.0453(4) Uani 1 1 d . . . . .
P3 P 0.63529(19) 0.08643(7) 0.78393(6) 0.0488(4) Uani 1 1 d . . . . .
O1 O 0.2736(4) 0.68394(15) 0.96075(13) 0.0372(9) Uani 1 1 d . . . . .
O8 O 0.4957(4) 0.77453(15) 0.99713(13) 0.0389(10) Uani 1 1 d . . . . .
O6 O 0.1290(4) 0.61147(17) 0.80352(14) 0.0473(11) Uani 1 1 d . . . . .
O9 O 0.3562(5) 0.63405(17) 0.74403(13) 0.0486(11) Uani 1 1 d . . . . .
N5 N 0.3106(5) 0.88972(17) 0.91751(14) 0.0307(10) Uani 1 1 d . . . . .
O18 O 0.4712(5) 0.27187(17) 0.50419(15) 0.0509(11) Uani 1 1 d . . . . .
O2 O 0.2313(5) 0.82740(17) 0.96225(15) 0.0529(12) Uani 1 1 d . . . . .
N4 N 0.4140(4) 0.85187(18) 0.91381(14) 0.0295(10) Uani 1 1 d . . . . .
O17 O 0.6493(5) 0.12635(18) 0.75133(14) 0.0528(12) Uani 1 1 d . . . . .
O16 O 0.6897(4) 0.18833(17) 0.54374(15) 0.0531(12) Uani 1 1 d . . . . .
N2 N 0.5279(5) 0.68348(18) 0.94145(15) 0.0345(11) Uani 1 1 d . . . . .
O10 O 0.8665(4) 0.21073(19) 0.75001(16) 0.0582(13) Uani 1 1 d . . . . .
N3 N 0.6009(4) 0.77645(18) 0.91167(13) 0.0300(10) Uani 1 1 d . . . . .
O4 O 0.1626(5) 0.7646(2) 0.89334(15) 0.0597(13) Uani 1 1 d . . . . .
O15 O 0.7422(5) 0.32968(19) 0.53963(16) 0.0614(14) Uani 1 1 d . . . . .
N7 N 0.3781(5) 0.6012(2) 0.83709(15) 0.0393(12) Uani 1 1 d . . . . .
O12 O 0.6261(4) 0.2316(2) 0.63659(15) 0.0595(14) Uani 1 1 d . . . . .
N1 N 0.4831(5) 0.63756(19) 0.96077(16) 0.0378(12) Uani 1 1 d . . . . .
N16 N 0.6665(5) 0.3961(2) 0.58298(16) 0.0433(13) Uani 1 1 d . . . . .
O3 O 0.3302(4) 0.7227(2) 0.86596(14) 0.0548(12) Uani 1 1 d . . . . .
N6 N 0.2806(5) 0.56132(19) 0.84619(16) 0.0419(12) Uani 1 1 d . . . . .
O11 O 0.7709(5) 0.1145(2) 0.66477(15) 0.0636(14) Uani 1 1 d . . . . .
N17 N 0.5580(5) 0.3578(2) 0.58576(15) 0.0420(12) Uani 1 1 d . . . . .
O7 O 0.1615(5) 0.7273(2) 0.74901(18) 0.0674(15) Uani 1 1 d . . . . .
N11 N 0.7571(5) 0.2895(2) 0.76606(17) 0.0466(13) Uani 1 1 d . . . . .
N19 N 0.4321(5) 0.1864(2) 0.55983(18) 0.0516(14) Uani 1 1 d . . . . .
N8 N 0.5487(5) 0.6802(2) 0.81676(16) 0.0425(13) Uani 1 1 d . . . . .
N12 N 0.6407(5) 0.2633(2) 0.74325(17) 0.0510(15) Uani 1 1 d . . . . .
O5 O 0.1266(5) 0.7318(2) 0.82783(15) 0.0631(14) Uani 1 1 d . . . . .
C12 C 0.0584(6) 0.9462(2) 0.91977(19) 0.0363(14) Uani 1 1 d . . . . .
H12 H 0.110800 0.952624 0.897220 0.044 Uiso 1 1 calc R U . . .
N9 N 0.4197(6) 0.7545(2) 0.77153(16) 0.0438(13) Uani 1 1 d . . . . .
N18 N 0.3646(5) 0.2811(2) 0.58894(16) 0.0456(13) Uani 1 1 d . . . . .
N20 N 0.4741(6) 0.1396(2) 0.5403(2) 0.0600(17) Uani 1 1 d . . . . .
C10 C 0.2191(6) 0.8706(2) 0.94136(19) 0.0364(14) Uani 1 1 d . . . . .
C11 C 0.0968(6) 0.9053(2) 0.94652(18) 0.0320(13) Uani 1 1 d . . . . .
O14 O 0.7934(6) 0.2801(3) 0.61179(19) 0.093(2) Uani 1 1 d . U . . .
C48 C 0.4888(5) 0.7467(2) 1.07651(18) 0.0344(13) Uani 1 1 d . . . . .
C125 C 0.8853(6) 0.4098(2) 0.55419(19) 0.0388(14) Uani 1 1 d . . . . .
C17 C 0.3514(6) 0.6430(2) 0.96889(19) 0.0348(13) Uani 1 1 d . . . . .
C18 C 0.2885(6) 0.5976(2) 0.99058(18) 0.0352(13) Uani 1 1 d . . . . .
C8 C 0.5207(6) 0.8654(2) 0.89559(17) 0.0317(13) Uani 1 1 d . . . . .
N10 N 0.3434(6) 0.7911(2) 0.74777(16) 0.0502(14) Uani 1 1 d . . . . .
C101 C 0.9990(6) 0.2792(2) 0.79108(18) 0.0374(14) Uani 1 1 d . . . . .
C59 C 0.8386(6) 0.7760(2) 1.01091(19) 0.0366(14) Uani 1 1 d . . . . .
H59 H 0.801881 0.800984 0.991201 0.044 Uiso 1 1 calc R U . . .
C124 C 0.7581(6) 0.3747(3) 0.5595(2) 0.0449(16) Uani 1 1 d . . . . .
C65 C 0.5129(7) 0.8876(2) 1.0293(2) 0.0446(16) Uani 1 1 d . . . . .
H65 H 0.443773 0.874111 1.007823 0.054 Uiso 1 1 calc R U . . .
C7 C 0.6322(6) 0.8248(2) 0.89620(16) 0.0312(12) Uani 1 1 d . . . . .
C107 C 0.7575(6) 0.2487(3) 0.6401(2) 0.04941(18) Uani 1 1 d . . . . .
C60 C 0.5991(6) 0.8524(2) 1.05242(19) 0.0374(14) Uani 1 1 d . . . . .
C6 C 0.7662(6) 0.8375(3) 0.88475(19) 0.0407(15) Uani 1 1 d . . . . .
H6 H 0.786859 0.871734 0.873911 0.049 Uiso 1 1 calc R U . . .
C54 C 0.7539(6) 0.7566(2) 1.03991(18) 0.0332(13) Uani 1 1 d . . . . .
C15 C -0.0968(6) 0.9281(3) 0.9844(2) 0.0464(16) Uani 1 1 d . . . . .
H15 H -0.151444 0.921361 1.006439 0.056 Uiso 1 1 calc R U . . .
C3 C 0.7001(5) 0.7389(2) 0.91679(18) 0.0338(13) Uani 1 1 d . . . . .
C4 C 0.8378(6) 0.7499(3) 0.90593(19) 0.0404(15) Uani 1 1 d . . . . .
H4 H 0.908684 0.723691 0.909876 0.049 Uiso 1 1 calc R U . . .
N13 N 0.4329(6) 0.2066(4) 0.7019(2) 0.072(2) Uani 1 1 d . . . . .
C5 C 0.8679(6) 0.7990(3) 0.88960(19) 0.0423(15) Uani 1 1 d . . . . .
H5 H 0.959423 0.806405 0.881585 0.051 Uiso 1 1 calc R U . . .
C13 C -0.0550(6) 0.9777(3) 0.9255(2) 0.0460(16) Uani 1 1 d . . . . .
H13 H -0.079466 1.005904 0.907147 0.055 Uiso 1 1 calc R U . . .
C58 C 0.9762(6) 0.7588(2) 1.0108(2) 0.0404(15) Uani 1 1 d . . . . .
H58 H 1.033278 0.771171 0.990697 0.048 Uiso 1 1 calc R U . . .
C16 C 0.0187(6) 0.8970(2) 0.9794(2) 0.0412(15) Uani 1 1 d . . . . .
H16 H 0.044813 0.869834 0.998524 0.049 Uiso 1 1 calc R U . . .
C51 C 0.3374(6) 0.6903(3) 1.1306(2) 0.0433(15) Uani 1 1 d . . . . .
H51 H 0.285988 0.671066 1.149151 0.052 Uiso 1 1 calc R U . . .
C109 C 0.4495(6) 0.3729(3) 0.60339(19) 0.0466(16) Uani 1 1 d . . . . .
C126 C 0.9676(6) 0.3963(3) 0.5233(2) 0.0453(16) Uani 1 1 d . . . . .
H126 H 0.942121 0.365012 0.506297 0.054 Uiso 1 1 calc R U . . .
C2 C 0.6598(6) 0.6885(2) 0.93528(19) 0.0385(14) Uani 1 1 d . . . . .
C41 C 0.0374(6) 0.5306(2) 0.8291(2) 0.0427(15) Uani 1 1 d . . . . .
O13 O 0.8376(5) 0.2413(3) 0.67241(18) 0.086(2) Uani 1 1 d . . . . .
C131 C 0.7196(7) 0.1109(2) 0.8334(2) 0.0436(15) Uani 1 1 d . . . . .
C14 C -0.1328(7) 0.9685(3) 0.9577(2) 0.0494(17) Uani 1 1 d . . . . .
H14 H -0.211443 0.990137 0.961381 0.059 Uiso 1 1 calc R U . . .
C64 C 0.5297(8) 0.9431(3) 1.0382(2) 0.0545(19) Uani 1 1 d . . . . .
H64 H 0.470736 0.967458 1.022832 0.065 Uiso 1 1 calc R U . . .
C49 C 0.4496(6) 0.6921(2) 1.06888(19) 0.0397(14) Uani 1 1 d . . . . .
H49 H 0.475764 0.673944 1.045105 0.048 Uiso 1 1 calc R U . . .
C23 C 0.3670(7) 0.5545(2) 1.0049(2) 0.0468(16) Uani 1 1 d . . . . .
H23 H 0.463269 0.552566 0.999835 0.056 Uiso 1 1 calc R U . . .
C1 C 0.7697(6) 0.6484(3) 0.9493(2) 0.0433(15) Uani 1 1 d . . . . .
H1J H 0.832505 0.663939 0.972893 0.065 Uiso 1 1 calc R U . . .
H1K H 0.825550 0.639965 0.926740 0.065 Uiso 1 1 calc R U . . .
H1L H 0.722462 0.615212 0.957444 0.065 Uiso 1 1 calc R U . . .
C19 C 0.1481(6) 0.5995(2) 0.9989(2) 0.0420(15) Uani 1 1 d . . . . .
H19 H 0.092404 0.628778 0.989325 0.050 Uiso 1 1 calc R U . . .
C55 C 0.8086(6) 0.7204(3) 1.06867(19) 0.0417(15) Uani 1 1 d . . . . .
H55 H 0.751212 0.706590 1.088229 0.050 Uiso 1 1 calc R U . . .
C75 C 0.1687(8) 0.4334(3) 0.7344(2) 0.060(2) Uani 1 1 d . . . . .
H75 H 0.124510 0.400070 0.740635 0.072 Uiso 1 1 calc R U . . .
C57 C 1.0294(6) 0.7235(3) 1.0403(2) 0.0441(16) Uani 1 1 d . . . . .
H57 H 1.124271 0.712310 1.040634 0.053 Uiso 1 1 calc R U . . .
C72 C 0.2966(7) 0.5305(3) 0.7165(2) 0.0457(16) Uani 1 1 d . . . . .
C20 C 0.0890(7) 0.5597(2) 1.0207(2) 0.0479(16) Uani 1 1 d . . . . .
H20 H -0.006864 0.561599 1.026175 0.058 Uiso 1 1 calc R U . . .
C74 C 0.1271(7) 0.4571(3) 0.6971(2) 0.0534(18) Uani 1 1 d . . . . .
H74 H 0.055612 0.440116 0.677832 0.064 Uiso 1 1 calc R U . . .
C9 C 0.5407(7) 0.9184(3) 0.8750(2) 0.0534(18) Uani 1 1 d . . . . .
H9A H 0.449039 0.935525 0.869766 0.080 Uiso 1 1 calc R U . . .
H9B H 0.579172 0.911861 0.848853 0.080 Uiso 1 1 calc R U . . .
H9C H 0.606811 0.942239 0.893016 0.080 Uiso 1 1 calc R U . . .
C53 C 0.4511(6) 0.7728(3) 1.11180(19) 0.0388(14) Uani 1 1 d . . . . .
H53 H 0.476671 0.809909 1.117360 0.047 Uiso 1 1 calc R U . . .
C40 C 0.1557(6) 0.5711(2) 0.8261(2) 0.0420(15) Uani 1 1 d . . . . .
C73 C 0.1916(6) 0.5060(3) 0.6885(2) 0.0458(16) Uani 1 1 d . . . . .
H73 H 0.163450 0.522729 0.663195 0.055 Uiso 1 1 calc R U . . .
N14 N 0.5062(7) 0.1170(3) 0.6643(2) 0.076(2) Uani 1 1 d . . . . .
C25 C 0.5095(7) 0.5961(3) 0.8497(2) 0.0467(16) Uani 1 1 d . . . . .
C61 C 0.7001(7) 0.8726(3) 1.0837(2) 0.0477(16) Uani 1 1 d . . . . .
H61 H 0.758657 0.848578 1.099581 0.057 Uiso 1 1 calc R U . . .
C165 C -0.0105(6) 0.2529(3) 0.4947(2) 0.0450(16) Uani 1 1 d . . . . .
H165 H -0.062532 0.265268 0.515973 0.054 Uiso 1 1 calc R U . . .
C118 C 0.6719(7) 0.1003(3) 0.5126(2) 0.0540(18) Uani 1 1 d . . . . .
C71 C 0.3193(7) 0.6021(3) 0.6229(2) 0.0488(16) Uani 1 1 d . . . . .
H71 H 0.392235 0.577108 0.620968 0.059 Uiso 1 1 calc R U . . .
N15 N 0.5539(8) 0.0709(3) 0.6462(2) 0.079(2) Uani 1 1 d . . . . .
C50 C 0.3733(6) 0.6645(3) 1.0956(2) 0.0422(15) Uani 1 1 d . . . . .
H50 H 0.345374 0.627547 1.089825 0.051 Uiso 1 1 calc R U . . .
C42 C -0.0631(7) 0.5224(3) 0.7953(2) 0.0517(17) Uani 1 1 d . . . . .
H42 H -0.054991 0.542759 0.771378 0.062 Uiso 1 1 calc R U . . .
C129 C 1.0412(7) 0.4881(3) 0.5715(2) 0.0529(18) Uani 1 1 d . . . . .
H129 H 1.065410 0.519962 0.587930 0.063 Uiso 1 1 calc R U . . .
C166 C 0.1286(7) 0.2718(2) 0.4933(2) 0.0433(15) Uani 1 1 d . . . . .
H166 H 0.170093 0.297963 0.513302 0.052 Uiso 1 1 calc R U . . .
C21 C 0.1688(8) 0.5169(3) 1.0346(2) 0.0519(17) Uani 1 1 d . . . . .
H21 H 0.128526 0.489322 1.049797 0.062 Uiso 1 1 calc R U . . .
C160 C 0.4754(7) 0.3842(3) 0.4743(2) 0.0498(17) Uani 1 1 d . . . . .
H160 H 0.544518 0.371218 0.494681 0.060 Uiso 1 1 calc R U . . .
C132 C 0.8377(7) 0.1459(3) 0.8326(2) 0.0467(16) Uani 1 1 d . . . . .
H132 H 0.863514 0.158183 0.807116 0.056 Uiso 1 1 calc R U . . .
C106 C 1.0141(7) 0.3319(3) 0.8062(2) 0.0507(17) Uani 1 1 d . . . . .
H106 H 0.936009 0.354892 0.801979 0.061 Uiso 1 1 calc R U . . .
C22 C 0.3070(8) 0.5143(3) 1.0263(2) 0.0546(18) Uani 1 1 d . . . . .
H22 H 0.361735 0.484592 1.035482 0.065 Uiso 1 1 calc R U . . .
C128 C 1.1238(7) 0.4737(3) 0.5407(2) 0.0510(17) Uani 1 1 d . . . . .
H128 H 1.204806 0.495401 0.536293 0.061 Uiso 1 1 calc R U . . .
C159 C 0.4716(8) 0.4392(3) 0.4668(2) 0.059(2) Uani 1 1 d . . . . .
H159 H 0.538483 0.463629 0.482116 0.071 Uiso 1 1 calc R U . . .
C130 C 0.9233(7) 0.4561(3) 0.5782(2) 0.0476(16) Uani 1 1 d . . . . .
H130 H 0.868332 0.466025 0.599532 0.057 Uiso 1 1 calc R U . . .
C66 C 0.2869(7) 0.6202(3) 0.6616(2) 0.0460(16) Uani 1 1 d . . . . .
C110 C 0.3368(6) 0.3307(3) 0.6028(2) 0.0509(18) Uani 1 1 d . . . . .
C26 C 0.6077(6) 0.6363(3) 0.8352(2) 0.0449(16) Uani 1 1 d . . . . .
C63 C 0.6302(8) 0.9626(3) 1.0688(2) 0.0554(19) Uani 1 1 d . . . . .
H63 H 0.641656 1.000526 1.074202 0.066 Uiso 1 1 calc R U . . .
C30 C 0.6297(6) 0.7183(3) 0.8015(2) 0.0448(16) Uani 1 1 d . . . . .
C161 C 0.2075(6) 0.2527(2) 0.46301(18) 0.0404(15) Uani 1 1 d . . . . .
C127 C 1.0866(7) 0.4278(3) 0.5169(2) 0.0490(16) Uani 1 1 d . . . . .
H127 H 1.142466 0.417441 0.495934 0.059 Uiso 1 1 calc R U . . .
C83 C 0.6152(7) 0.5409(3) 0.6935(2) 0.0568(19) Uani 1 1 d . . . . .
H83 H 0.556565 0.508919 0.688895 0.068 Uiso 1 1 calc R U . . .
C47 C 0.2026(6) 0.7370(2) 0.8630(2) 0.03858(16) Uani 1 1 d . . . . .
C155 C 0.3778(7) 0.3480(3) 0.4518(2) 0.0458(16) Uani 1 1 d . . . . .
C100 C 0.8672(6) 0.2582(3) 0.7671(2) 0.0437(15) Uani 1 1 d . . . . .
C136 C 0.6825(7) 0.0928(3) 0.8705(2) 0.0476(16) Uani 1 1 d . . . . .
H136 H 0.601684 0.069214 0.871043 0.057 Uiso 1 1 calc R U . . .
C31 C 0.5571(7) 0.7612(3) 0.7796(2) 0.0488(17) Uani 1 1 d . . . . .
C135 C 0.7637(7) 0.1091(3) 0.9067(2) 0.0543(18) Uani 1 1 d . . . . .
H135 H 0.738357 0.096623 0.932218 0.065 Uiso 1 1 calc R U . . .
C162 C 0.1418(7) 0.2155(3) 0.4331(2) 0.0524(17) Uani 1 1 d . . . . .
H162 H 0.193492 0.202388 0.411970 0.063 Uiso 1 1 calc R U . . .
C77 C 0.3368(8) 0.5055(3) 0.7538(2) 0.0563(19) Uani 1 1 d . . . . .
H77 H 0.408661 0.522103 0.773165 0.068 Uiso 1 1 calc R U . . .
C139 C 0.8427(8) -0.0550(3) 0.7947(2) 0.0579(19) Uani 1 1 d . . . . .
H139 H 0.855635 -0.082453 0.814385 0.070 Uiso 0.4 1 calc R U P A 1
H13A H 0.894419 -0.073838 0.816115 0.070 Uiso 0.6 1 calc R U P B 2
C28 C 0.8364(7) 0.6680(3) 0.8220(2) 0.061(2) Uani 1 1 d . . . . .
H28 H 0.935723 0.663369 0.823474 0.073 Uiso 1 1 calc R U . . .
C27 C 0.7523(7) 0.6301(3) 0.8375(2) 0.058(2) Uani 1 1 d . . . . .
H27 H 0.793142 0.599201 0.850061 0.069 Uiso 1 1 calc R U . . .
C67 C 0.1831(7) 0.6579(3) 0.6639(2) 0.0554(18) Uani 1 1 d . . . . .
H67 H 0.161752 0.670429 0.690089 0.066 Uiso 1 1 calc R U . . .
C24 C 0.5631(7) 0.5508(3) 0.8769(2) 0.060(2) Uani 1 1 d . . . . .
H24A H 0.559080 0.517005 0.860440 0.090 Uiso 1 1 calc R U . . .
H24B H 0.503585 0.546771 0.899225 0.090 Uiso 1 1 calc R U . . .
H24C H 0.661364 0.559434 0.888503 0.090 Uiso 1 1 calc R U . . .
C56 C 0.9479(6) 0.7044(3) 1.0688(2) 0.0462(16) Uani 1 1 d . . . . .
H56 H 0.986272 0.680145 1.088894 0.055 Uiso 1 1 calc R U . . .
C117 C 0.6087(7) 0.1458(3) 0.5337(2) 0.0514(17) Uani 1 1 d . . . . .
C78 C 0.5568(7) 0.5896(3) 0.7034(2) 0.0490(17) Uani 1 1 d . . . . .
C52 C 0.3763(6) 0.7442(3) 1.1387(2) 0.0425(15) Uani 1 1 d . . . . .
H52 H 0.351441 0.761859 1.162832 0.051 Uiso 1 1 calc R U . . .
C102 C 1.1132(7) 0.2453(3) 0.7985(2) 0.0500(17) Uani 1 1 d . . . . .
H102 H 1.104088 0.208543 0.789167 0.060 Uiso 1 1 calc R U . . .
C143 C 0.4532(7) 0.0698(3) 0.7878(2) 0.0523(17) Uani 1 1 d . U . . .
C164 C -0.0729(7) 0.2161(3) 0.4648(2) 0.0493(17) Uani 1 1 d . . . . .
H164 H -0.168103 0.203285 0.465380 0.059 Uiso 1 1 calc R U . . .
C33 C 0.2125(8) 0.7729(3) 0.7381(2) 0.0555(18) Uani 1 1 d . . . . .
C46 C 0.0229(8) 0.5018(3) 0.8634(2) 0.0551(18) Uani 1 1 d . . . . .
H46 H 0.089715 0.507467 0.887167 0.066 Uiso 1 1 calc R U . . .
C94 C 0.7613(10) 0.0320(3) 0.6243(2) 0.073(2) Uani 1 1 d . . . . .
C82 C 0.7611(8) 0.5390(4) 0.6902(2) 0.066(2) Uani 1 1 d . . . . .
H82 H 0.801410 0.505786 0.683559 0.079 Uiso 1 1 calc R U . . .
C137 C 0.7217(8) 0.0249(3) 0.7741(2) 0.0569(19) Uani 1 1 d . . . . .
C43 C -0.1759(8) 0.4851(3) 0.7954(3) 0.064(2) Uani 1 1 d . . . . .
H43 H -0.243440 0.479731 0.771667 0.076 Uiso 1 1 calc R U . . .
C158 C 0.3720(8) 0.4584(3) 0.4375(2) 0.061(2) Uani 1 1 d . . . . .
H158 H 0.369381 0.496068 0.432558 0.073 Uiso 1 1 calc R U . . .
C105 C 1.1391(9) 0.3516(3) 0.8271(2) 0.062(2) Uani 1 1 d . . . . .
H105 H 1.147427 0.388109 0.837151 0.075 Uiso 1 1 calc R U . . .
C62 C 0.7151(8) 0.9278(3) 1.0918(2) 0.0564(19) Uani 1 1 d . . . . .
H62 H 0.783888 0.941655 1.113291 0.068 Uiso 1 1 calc R U . . .
C134 C 0.8818(8) 0.1436(3) 0.9065(2) 0.0568(19) Uani 1 1 d . . . . .
H134 H 0.938126 0.154104 0.931542 0.068 Uiso 1 1 calc R U . . .
C70 C 0.2442(7) 0.6208(3) 0.5876(2) 0.0560(18) Uani 1 1 d . . . . .
H70 H 0.263989 0.607971 0.561301 0.067 Uiso 1 1 calc R U . . .
C133 C 0.9169(8) 0.1626(3) 0.8694(2) 0.0531(18) Uani 1 1 d . . . . .
H133 H 0.995772 0.187216 0.869141 0.064 Uiso 1 1 calc R U . . .
C114 C 0.2638(7) 0.2409(3) 0.5856(2) 0.0564(19) Uani 1 1 d . . . . .
C29 C 0.7777(7) 0.7134(3) 0.8041(2) 0.059(2) Uani 1 1 d . . . . .
H29 H 0.836013 0.740563 0.793844 0.071 Uiso 1 1 calc R U . . .
C108 C 0.4320(8) 0.4287(3) 0.6201(2) 0.063(2) Uani 1 1 d . . . . .
H10A H 0.363233 0.447341 0.601330 0.095 Uiso 1 1 calc R U . . .
H10B H 0.523610 0.448701 0.622857 0.095 Uiso 1 1 calc R U . . .
H10C H 0.397813 0.426553 0.647219 0.095 Uiso 1 1 calc R U . . .
C76 C 0.2738(9) 0.4575(3) 0.7625(2) 0.066(2) Uani 1 1 d . . . . .
H76 H 0.301879 0.440696 0.787851 0.079 Uiso 1 1 calc R U . . .
C149 C 0.4628(8) 0.2428(3) 0.4235(2) 0.059(2) Uani 1 1 d . . . . .
C45 C -0.0890(8) 0.4640(3) 0.8638(3) 0.064(2) Uani 1 1 d . . . . .
H45 H -0.096583 0.443553 0.887705 0.077 Uiso 1 1 calc R U . . .
C163 C 0.0042(7) 0.1979(3) 0.4340(2) 0.0552(18) Uani 1 1 d . . . . .
H163 H -0.038942 0.172984 0.413334 0.066 Uiso 1 1 calc R U . . .
C85 C 0.5226(7) 0.2881(4) 0.7396(2) 0.064(2) Uani 1 1 d . . . . .
C138 C 0.7741(8) -0.0081(3) 0.8033(3) 0.064(2) Uani 1 1 d . . . . .
H138 H 0.764058 0.000920 0.831188 0.077 Uiso 1 1 calc R U . . .
C111 C 0.2036(7) 0.3428(4) 0.6140(2) 0.067(2) Uani 1 1 d . . . . .
H111 H 0.184927 0.378037 0.623647 0.081 Uiso 1 1 calc R U . . .
C115 C 0.3008(7) 0.1891(3) 0.5674(2) 0.062(2) Uani 1 1 d . . . . .
C44 C -0.1888(8) 0.4562(3) 0.8298(3) 0.066(2) Uani 1 1 d . . . . .
H44 H -0.265902 0.430839 0.830411 0.080 Uiso 1 1 calc R U . . .
C34 C 0.1130(8) 0.8062(3) 0.7126(2) 0.0582(19) Uani 1 1 d . . . . .
C157 C 0.2756(9) 0.4227(3) 0.4153(2) 0.066(2) Uani 1 1 d . . . . .
H157 H 0.206628 0.435832 0.394928 0.079 Uiso 1 1 calc R U . . .
C156 C 0.2788(8) 0.3680(3) 0.4227(2) 0.0593(19) Uani 1 1 d . . . . .
H156 H 0.211507 0.343846 0.407261 0.071 Uiso 1 1 calc R U . . .
C123 C 0.8175(8) 0.0984(3) 0.5147(3) 0.063(2) Uani 1 1 d . . . . .
H123 H 0.875494 0.125857 0.529782 0.075 Uiso 1 1 calc R U . . .
C39 C -0.0225(9) 0.7872(3) 0.7011(2) 0.067(2) Uani 1 1 d . . . . .
H39 H -0.052264 0.752753 0.709727 0.081 Uiso 1 1 calc R U . . .
C79 C 0.6456(8) 0.6354(3) 0.7096(2) 0.069(2) Uani 1 1 d . . . . .
H79 H 0.607869 0.669209 0.716042 0.082 Uiso 1 1 calc R U . . .
C113 C 0.1281(7) 0.2514(4) 0.5963(2) 0.071(3) Uani 1 1 d . . . . .
H113 H 0.055724 0.223612 0.593760 0.086 Uiso 1 1 calc R U . . .
C104 C 1.2528(8) 0.3186(4) 0.8335(2) 0.066(2) Uani 1 1 d . . . . .
H104 H 1.340144 0.332564 0.847621 0.079 Uiso 1 1 calc R U . . .
C81 C 0.8446(9) 0.5848(4) 0.6966(3) 0.079(3) Uani 1 1 d . . . . .
H81 H 0.943231 0.583455 0.694283 0.095 Uiso 1 1 calc R U . . .
C86 C 0.4022(8) 0.2541(5) 0.7177(2) 0.075(3) Uani 1 1 d . . . . .
C35 C 0.1574(10) 0.8562(3) 0.7000(2) 0.071(2) Uani 1 1 d . . . . .
H35 H 0.251592 0.869781 0.708112 0.085 Uiso 1 1 calc R U . . .
C103 C 1.2409(7) 0.2656(3) 0.8197(2) 0.061(2) Uani 1 1 d . . . . .
H103 H 1.319322 0.242849 0.824494 0.073 Uiso 1 1 calc R U . . .
C119 C 0.5911(9) 0.0603(3) 0.4897(3) 0.086(3) Uani 1 1 d . . . . .
H119 H 0.490539 0.060679 0.487729 0.103 Uiso 1 1 calc R U . . .
C32 C 0.6362(9) 0.8098(4) 0.7649(3) 0.076(2) Uani 1 1 d . . . . .
H32A H 0.685697 0.798841 0.741515 0.114 Uiso 1 1 calc R U . . .
H32B H 0.705375 0.824507 0.787345 0.114 Uiso 1 1 calc R U . . .
H32C H 0.568602 0.837589 0.756289 0.114 Uiso 1 1 calc R U . . .
C121 C 0.7965(9) 0.0182(3) 0.4724(3) 0.074(2) Uani 1 1 d . . . . .
H121 H 0.840186 -0.009766 0.458556 0.089 Uiso 1 1 calc R U . . .
C37 C -0.0755(12) 0.8666(4) 0.6634(3) 0.081(3) Uani 1 1 d . . . . .
H37 H -0.139298 0.887191 0.646090 0.097 Uiso 1 1 calc R U . . .
C36 C 0.0615(11) 0.8868(4) 0.6750(3) 0.083(3) Uani 1 1 d . . . . .
H36 H 0.090639 0.921207 0.666012 0.099 Uiso 1 1 calc R U . . .
C122 C 0.8788(9) 0.0575(3) 0.4954(3) 0.073(2) Uani 1 1 d . . . . .
H122 H 0.979337 0.056082 0.497877 0.088 Uiso 1 1 calc R U . . .
C69 C 0.1404(8) 0.6581(3) 0.5906(2) 0.065(2) Uani 1 1 d . . . . .
H69 H 0.088809 0.670704 0.566267 0.078 Uiso 1 1 calc R U . . .
C93 C 0.6920(9) 0.0758(4) 0.6465(2) 0.072(2) Uani 1 1 d . . . . .
C99 C 0.9060(11) 0.0310(4) 0.6273(3) 0.082(3) Uani 1 1 d . . . . .
H99 H 0.962430 0.057517 0.643903 0.098 Uiso 1 1 calc R U . . .
C112 C 0.1012(8) 0.3024(4) 0.6106(3) 0.077(3) Uani 1 1 d . . . . .
H112 H 0.009940 0.309609 0.618282 0.092 Uiso 1 1 calc R U . . .
C95 C 0.6829(12) -0.0087(4) 0.6003(3) 0.102(4) Uani 1 1 d . . . . .
H95 H 0.582167 -0.009604 0.597918 0.122 Uiso 1 1 calc R U . . .
C68 C 0.1110(9) 0.6772(3) 0.6290(3) 0.069(2) Uani 1 1 d . . . . .
H68 H 0.041348 0.703581 0.630968 0.083 Uiso 1 1 calc R U . . .
C98 C 0.9699(12) -0.0083(4) 0.6064(3) 0.093(3) Uani 1 1 d . . . . .
H98 H 1.070597 -0.008360 0.608605 0.112 Uiso 1 1 calc R U . . .
C38 C -0.1199(10) 0.8184(4) 0.6762(2) 0.079(3) Uani 1 1 d . . . . .
H38 H -0.215013 0.805446 0.668791 0.095 Uiso 1 1 calc R U . . .
C150 C 0.5011(9) 0.1902(4) 0.4299(3) 0.072(2) Uani 1 1 d . . . . .
H150 H 0.484832 0.174182 0.455108 0.087 Uiso 1 1 calc R U . . .
C91 C 0.3728(11) 0.1202(5) 0.6663(3) 0.092(3) Uani 1 1 d . U . . .
C80 C 0.7887(9) 0.6321(4) 0.7063(3) 0.088(3) Uani 1 1 d . . . . .
H80 H 0.848693 0.663669 0.710967 0.105 Uiso 1 1 calc R U . . .
C116 C 0.1909(8) 0.1449(4) 0.5544(3) 0.090(3) Uani 1 1 d . . . . .
H11A H 0.153911 0.148920 0.525424 0.135 Uiso 1 1 calc R U . . .
H11B H 0.113129 0.147224 0.571518 0.135 Uiso 1 1 calc R U . . .
H11C H 0.234238 0.109619 0.557751 0.135 Uiso 1 1 calc R U . . .
C120 C 0.6553(11) 0.0194(4) 0.4696(3) 0.094(3) Uani 1 1 d . . . . .
H120 H 0.598501 -0.007756 0.453779 0.112 Uiso 1 1 calc R U . . .
C84 C 0.5045(9) 0.3433(4) 0.7560(3) 0.094(3) Uani 1 1 d . . . . .
H84A H 0.452250 0.341305 0.780098 0.141 Uiso 1 1 calc R U . . .
H84B H 0.451401 0.364279 0.734775 0.141 Uiso 1 1 calc R U . . .
H84C H 0.597922 0.360990 0.764069 0.141 Uiso 1 1 calc R U . . .
C97 C 0.8935(16) -0.0469(4) 0.5827(3) 0.109(4) Uani 1 1 d . . . . .
H97 H 0.940377 -0.073283 0.568116 0.131 Uiso 1 1 calc R U . . .
C96 C 0.7527(15) -0.0480(4) 0.5798(3) 0.101(4) Uani 1 1 d . . . . .
H96 H 0.699141 -0.075655 0.563602 0.121 Uiso 1 1 calc R U . . .
C146 C 0.1642(10) 0.0479(4) 0.7866(4) 0.094(3) Uani 1 1 d . U . . .
H146 H 0.073799 0.042467 0.770954 0.113 Uiso 0.5 1 calc R U P C 1
H14A H 0.091325 0.039425 0.803219 0.113 Uiso 0.5 1 calc R U P D 2
C154 C 0.4828(10) 0.2669(3) 0.3860(3) 0.080(3) Uani 1 1 d . . . . .
H15A H 0.555028 0.296608 0.392612 0.096 Uiso 0.5 1 calc R U P E 2
H15B H 0.392828 0.284139 0.376327 0.096 Uiso 0.5 1 calc R U P E 2
C151 C 0.5620(10) 0.1602(5) 0.4012(4) 0.103(4) Uani 1 1 d . . . . .
H151 H 0.570964 0.122780 0.406193 0.124 Uiso 0.5 1 calc R U P F 1
H15C H 0.597000 0.125138 0.405921 0.124 Uiso 0.5 1 calc R U P G 2
C92 C 0.2639(11) 0.0766(6) 0.6509(4) 0.167(7) Uani 1 1 d . . . . .
H92A H 0.188501 0.092110 0.632284 0.250 Uiso 1 1 calc R U . . .
H92B H 0.223165 0.060901 0.674316 0.250 Uiso 1 1 calc R U . . .
H92C H 0.309096 0.048266 0.636070 0.250 Uiso 1 1 calc R U . . .
C142 C 0.813(2) 0.0258(7) 0.7370(5) 0.047(4) Uani 0.4 1 d . . P H 1
H142 H 0.816474 0.056547 0.720293 0.057 Uiso 0.4 1 calc R U P H 1
C144 C 0.3972(15) 0.0196(6) 0.7985(5) 0.074(4) Uani 0.6 1 d . U P I 1
H144 H 0.460086 -0.008899 0.804653 0.089 Uiso 0.6 1 calc R U P I 1
C140 C 0.895(3) -0.0611(13) 0.7541(10) 0.052(7) Uani 0.4 1 d . . P H 1
H140 H 0.932489 -0.094372 0.745932 0.063 Uiso 0.4 1 calc R U P H 1
C87A C 0.272(3) 0.2858(11) 0.7188(8) 0.057(6) Uani 0.5 1 d . . P J 1
H87A H 0.268542 0.321873 0.729219 0.069 Uiso 0.5 1 calc R U P J 1
C88A C 0.156(3) 0.2526(12) 0.7017(9) 0.066(8) Uani 0.5 1 d . . P J 1
H88A H 0.062379 0.265145 0.700818 0.080 Uiso 0.5 1 calc R U P J 1
C90A C 0.325(3) 0.1838(10) 0.6864(9) 0.052(6) Uani 0.5 1 d . . P J 1
C141 C 0.889(2) -0.0197(8) 0.7292(5) 0.087(6) Uani 0.5 1 d . . P H 1
H141 H 0.938540 -0.020979 0.705444 0.104 Uiso 0.5 1 calc R U P H 1
C148 C 0.3780(18) 0.1083(8) 0.7986(6) 0.052(4) Uani 0.5 1 d . U P I 1
H148 H 0.418946 0.143325 0.805621 0.062 Uiso 0.5 1 calc R U P I 1
C145 C 0.2520(17) 0.0099(7) 0.8003(6) 0.068(4) Uani 0.5 1 d . U P I 1
H145 H 0.217339 -0.022663 0.810886 0.081 Uiso 0.5 1 calc R U P I 1
C153 C 0.575(3) 0.234(2) 0.3641(10) 0.085(12) Uani 0.5 1 d . . P K 1
H153 H 0.620353 0.250469 0.343070 0.102 Uiso 0.5 1 calc R U P K 1
C1A C 0.6951(16) 0.0016(6) 0.7357(4) 0.070(4) Uani 0.6 1 d . . P H 2
H1A H 0.635599 0.018734 0.714944 0.084 Uiso 0.6 1 calc R U P H 2
C1B C 0.835(2) -0.0721(9) 0.7577(7) 0.056(5) Uani 0.6 1 d . . P H 2
H1B H 0.886170 -0.102972 0.751264 0.067 Uiso 0.6 1 calc R U P H 2
C1C C 0.399(2) 0.0198(9) 0.7661(7) 0.070(6) Uani 0.4 1 d . U P I 2
H1C H 0.456227 -0.002697 0.751292 0.084 Uiso 0.4 1 calc R U P I 2
C87B C 0.253(3) 0.2592(9) 0.7127(9) 0.056(7) Uani 0.5 1 d . . P J 2
H87B H 0.220770 0.292087 0.723084 0.068 Uiso 0.5 1 calc R U P J 2
C88B C 0.154(3) 0.2248(11) 0.6957(8) 0.051(8) Uani 0.5 1 d . . P J 2
H88B H 0.057993 0.234607 0.691969 0.061 Uiso 0.5 1 calc R U P J 2
C90B C 0.331(3) 0.1583(8) 0.6821(9) 0.038(6) Uani 0.5 1 d . . P J 2
C1D C 0.755(2) -0.0474(6) 0.7268(4) 0.063(4) Uani 0.5 1 d . . P H 2
H1D H 0.740658 -0.063179 0.699721 0.075 Uiso 0.5 1 calc R U P H 2
C1E C 0.3417(19) 0.1095(7) 0.7775(5) 0.050(4) Uani 0.5 1 d . U P I 2
H1E H 0.369445 0.145538 0.771866 0.060 Uiso 0.5 1 calc R U P I 2
C1F C 0.256(2) 0.0083(9) 0.7690(8) 0.094(6) Uani 0.5 1 d . U P I 2
H1F H 0.215542 -0.026019 0.759386 0.113 Uiso 0.5 1 calc R U P I 2
C1G C 0.523(3) 0.2375(18) 0.3517(9) 0.058(7) Uani 0.5 1 d . . P K 2
H1G H 0.516781 0.252249 0.325052 0.069 Uiso 0.5 1 calc R U P K 2
C89A C 0.179(2) 0.2006(11) 0.6858(9) 0.049(8) Uani 0.5 1 d . . P J 1
H89A H 0.101742 0.177160 0.675014 0.058 Uiso 0.5 1 calc R U P J 1
C89B C 0.194(3) 0.1719(9) 0.6829(8) 0.050(6) Uani 0.5 1 d . . P J 2
H89B H 0.121151 0.145387 0.674537 0.059 Uiso 0.5 1 calc R U P J 2
C152 C 0.604(3) 0.1758(11) 0.3717(10) 0.079(8) Uani 0.5 1 d . U P K 1
H152 H 0.651602 0.153780 0.353961 0.094 Uiso 0.5 1 calc R U P K 1
C1H C 0.568(2) 0.1916(10) 0.3584(6) 0.054(6) Uani 0.5 1 d . . P K 2
H1H H 0.607723 0.173375 0.336806 0.065 Uiso 0.5 1 calc R U P K 2
C147 C 0.2306(19) 0.0968(8) 0.7996(6) 0.062(5) Uani 0.5 1 d . . P I 1
H147 H 0.175035 0.124211 0.809781 0.074 Uiso 0.5 1 calc R U P I 1
C1I C 0.1992(18) 0.0957(8) 0.7757(6) 0.060(5) Uani 0.5 1 d . U P I 2
H1I H 0.128979 0.120629 0.766802 0.072 Uiso 0.5 1 calc R U P I 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Y1 O1 2.269(4) . ?
Y1 O8 2.280(4) . ?
Y1 O2 2.379(4) . ?
Y1 N4 2.447(5) . ?
Y1 N2 2.459(4) . ?
Y1 N3 2.453(4) . ?
Y1 O4 2.234(5) . ?
Y1 O3 2.374(4) . ?
Y1 C47 2.683(7) . ?
Y2 O6 2.280(4) . ?
Y2 O9 2.305(4) . ?
Y2 N7 2.466(5) . ?
Y2 O3 2.347(4) . ?
Y2 O7 2.303(5) . ?
Y2 N8 2.453(5) . ?
Y2 O5 2.282(5) . ?
Y2 N9 2.426(5) . ?
Y2 C47 2.677(6) . ?
Y4 O18 2.300(5) . ?
Y4 O16 2.249(4) . ?
Y4 O15 2.371(4) . ?
Y4 O12 2.390(5) . ?
Y4 N17 2.438(5) . ?
Y4 N19 2.426(5) . ?
Y4 N18 2.443(5) . ?
Y4 O14 2.228(5) . ?
Y4 C107 2.694(8) . ?
Y3 O17 2.315(5) . ?
Y3 O10 2.339(4) . ?
Y3 O12 2.381(5) . ?
Y3 O11 2.294(5) . ?
Y3 N12 2.451(6) . ?
Y3 C107 2.666(7) . ?
Y3 N13 2.443(6) . ?
Y3 O13 2.263(5) . ?
Y3 N14 2.482(7) . ?
P1 O8 1.490(5) . ?
P1 C48 1.798(6) . ?
P1 C60 1.798(6) . ?
P1 C54 1.796(6) . ?
P2 O9 1.486(4) . ?
P2 C72 1.789(7) . ?
P2 C66 1.794(7) . ?
P2 C78 1.790(7) . ?
P4 O18 1.491(5) . ?
P4 C161 1.788(6) . ?
P4 C155 1.781(7) . ?
P4 C149 1.791(7) . ?
P3 O17 1.486(5) . ?
P3 C131 1.800(7) . ?
P3 C143 1.783(7) . ?
P3 C137 1.793(7) . ?
O1 C17 1.290(6) . ?
O6 C40 1.272(7) . ?
N5 N4 1.392(6) . ?
N5 C10 1.318(7) . ?
O2 C10 1.285(7) . ?
N4 C8 1.273(7) . ?
O16 C117 1.295(7) . ?
N2 N1 1.392(6) . ?
N2 C2 1.294(7) . ?
O10 C100 1.286(7) . ?
N3 C7 1.349(7) . ?
N3 C3 1.346(7) . ?
O4 C47 1.288(7) . ?
O15 C124 1.271(7) . ?
N7 N6 1.391(7) . ?
N7 C25 1.279(8) . ?
O12 C107 1.296(7) . ?
N1 C17 1.319(7) . ?
N16 N17 1.389(7) . ?
N16 C124 1.338(8) . ?
O3 C47 1.267(7) . ?
N6 C40 1.321(8) . ?
O11 C93 1.286(9) . ?
N17 C109 1.298(7) . ?
O7 C33 1.288(9) . ?
N11 N12 1.390(8) . ?
N11 C100 1.319(8) . ?
N19 N20 1.399(8) . ?
N19 C115 1.302(8) . ?
N8 C26 1.361(8) . ?
N8 C30 1.340(8) . ?
N12 C85 1.291(8) . ?
O5 C47 1.287(8) . ?
C12 H12 0.9500 . ?
C12 C11 1.385(8) . ?
C12 C13 1.377(8) . ?
N9 N10 1.377(7) . ?
N9 C31 1.305(8) . ?
N18 C110 1.341(9) . ?
N18 C114 1.351(9) . ?
N20 C117 1.325(8) . ?
C10 C11 1.490(7) . ?
C11 C16 1.391(8) . ?
O14 C107 1.292(8) . ?
C48 C49 1.397(8) . ?
C48 C53 1.396(8) . ?
C125 C124 1.493(8) . ?
C125 C126 1.386(9) . ?
C125 C130 1.385(8) . ?
C17 C18 1.488(8) . ?
C18 C23 1.382(8) . ?
C18 C19 1.393(8) . ?
C8 C7 1.481(8) . ?
C8 C9 1.506(8) . ?
N10 C33 1.308(9) . ?
C101 C106 1.379(9) . ?
C101 C100 1.469(8) . ?
C101 C102 1.395(9) . ?
C59 H59 0.9500 . ?
C59 C54 1.396(8) . ?
C59 C58 1.389(8) . ?
C65 H65 0.9500 . ?
C65 C60 1.393(8) . ?
C65 C64 1.395(9) . ?
C7 C6 1.396(8) . ?
C107 O13 1.248(8) . ?
C60 C61 1.389(9) . ?
C6 H6 0.9500 . ?
C6 C5 1.378(8) . ?
C54 C55 1.385(8) . ?
C15 H15 0.9500 . ?
C15 C16 1.382(8) . ?
C15 C14 1.373(9) . ?
C3 C4 1.414(8) . ?
C3 C2 1.458(8) . ?
C4 H4 0.9500 . ?
C4 C5 1.374(9) . ?
N13 C86 1.325(12) . ?
N13 C90A 1.21(3) . ?
N13 C90B 1.59(2) . ?
C5 H5 0.9500 . ?
C13 H13 0.9500 . ?
C13 C14 1.372(9) . ?
C58 H58 0.9500 . ?
C58 C57 1.380(9) . ?
C16 H16 0.9500 . ?
C51 H51 0.9500 . ?
C51 C50 1.380(9) . ?
C51 C52 1.383(9) . ?
C109 C110 1.467(10) . ?
C109 C108 1.494(10) . ?
C126 H126 0.9500 . ?
C126 C127 1.390(8) . ?
C2 C1 1.505(7) . ?
C41 C40 1.494(9) . ?
C41 C42 1.380(9) . ?
C41 C46 1.361(9) . ?
C131 C132 1.396(9) . ?
C131 C136 1.384(9) . ?
C14 H14 0.9500 . ?
C64 H64 0.9500 . ?
C64 C63 1.366(10) . ?
C49 H49 0.9500 . ?
C49 C50 1.378(8) . ?
C23 H23 0.9500 . ?
C23 C22 1.377(9) . ?
C1 H1J 0.9800 . ?
C1 H1K 0.9800 . ?
C1 H1L 0.9800 . ?
C19 H19 0.9500 . ?
C19 C20 1.374(9) . ?
C55 H55 0.9500 . ?
C55 C56 1.394(8) . ?
C75 H75 0.9500 . ?
C75 C74 1.387(10) . ?
C75 C76 1.385(11) . ?
C57 H57 0.9500 . ?
C57 C56 1.364(9) . ?
C72 C73 1.384(9) . ?
C72 C77 1.402(9) . ?
C20 H20 0.9500 . ?
C20 C21 1.379(9) . ?
C74 H74 0.9500 . ?
C74 C73 1.388(9) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C53 H53 0.9500 . ?
C53 C52 1.385(8) . ?
C73 H73 0.9500 . ?
N14 N15 1.387(10) . ?
N14 C91 1.280(12) . ?
C25 C26 1.467(10) . ?
C25 C24 1.511(9) . ?
C61 H61 0.9500 . ?
C61 C62 1.383(9) . ?
C165 H165 0.9500 . ?
C165 C166 1.391(8) . ?
C165 C164 1.385(9) . ?
C118 C117 1.485(10) . ?
C118 C123 1.378(10) . ?
C118 C119 1.381(10) . ?
C71 H71 0.9500 . ?
C71 C66 1.401(9) . ?
C71 C70 1.383(9) . ?
N15 C93 1.312(11) . ?
C50 H50 0.9500 . ?
C42 H42 0.9500 . ?
C42 C43 1.391(9) . ?
C129 H129 0.9500 . ?
C129 C128 1.390(10) . ?
C129 C130 1.392(9) . ?
C166 H166 0.9500 . ?
C166 C161 1.393(8) . ?
C21 H21 0.9500 . ?
C21 C22 1.373(9) . ?
C160 H160 0.9500 . ?
C160 C159 1.389(9) . ?
C160 C155 1.397(9) . ?
C132 H132 0.9500 . ?
C132 C133 1.389(9) . ?
C106 H106 0.9500 . ?
C106 C105 1.368(10) . ?
C22 H22 0.9500 . ?
C128 H128 0.9500 . ?
C128 C127 1.374(9) . ?
C159 H159 0.9500 . ?
C159 C158 1.373(11) . ?
C130 H130 0.9500 . ?
C66 C67 1.386(9) . ?
C110 C111 1.396(9) . ?
C26 C27 1.380(8) . ?
C63 H63 0.9500 . ?
C63 C62 1.379(10) . ?
C30 C31 1.444(10) . ?
C30 C29 1.407(9) . ?
C161 C162 1.401(9) . ?
C127 H127 0.9500 . ?
C83 H83 0.9500 . ?
C83 C78 1.392(9) . ?
C83 C82 1.403(10) . ?
C155 C156 1.374(10) . ?
C136 H136 0.9500 . ?
C136 C135 1.379(9) . ?
C31 C32 1.515(10) . ?
C135 H135 0.9500 . ?
C135 C134 1.387(10) . ?
C162 H162 0.9500 . ?
C162 C163 1.366(9) . ?
C77 H77 0.9500 . ?
C77 C76 1.363(10) . ?
C139 H139 0.9500 . ?
C139 H13A 0.9500 . ?
C139 C138 1.388(9) . ?
C139 C140 1.48(3) . ?
C139 C1B 1.26(2) . ?
C28 H28 0.9500 . ?
C28 C27 1.357(11) . ?
C28 C29 1.383(11) . ?
C27 H27 0.9500 . ?
C67 H67 0.9500 . ?
C67 C68 1.366(10) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C56 H56 0.9500 . ?
C78 C79 1.384(10) . ?
C52 H52 0.9500 . ?
C102 H102 0.9500 . ?
C102 C103 1.395(9) . ?
C143 C144 1.403(14) . ?
C143 C148 1.275(18) . ?
C143 C1C 1.46(2) . ?
C143 C1E 1.485(18) . ?
C164 H164 0.9500 . ?
C164 C163 1.385(9) . ?
C33 C34 1.472(10) . ?
C46 H46 0.9500 . ?
C46 C45 1.392(10) . ?
C94 C93 1.501(13) . ?
C94 C99 1.368(12) . ?
C94 C95 1.399(11) . ?
C82 H82 0.9500 . ?
C82 C81 1.358(12) . ?
C137 C138 1.335(10) . ?
C137 C142 1.574(19) . ?
C137 C1A 1.360(14) . ?
C43 H43 0.9500 . ?
C43 C44 1.366(11) . ?
C158 H158 0.9500 . ?
C158 C157 1.379(10) . ?
C105 H105 0.9500 . ?
C105 C104 1.376(11) . ?
C62 H62 0.9500 . ?
C134 H134 0.9500 . ?
C134 C133 1.384(10) . ?
C70 H70 0.9500 . ?
C70 C69 1.383(11) . ?
C133 H133 0.9500 . ?
C114 C115 1.470(11) . ?
C114 C113 1.404(10) . ?
C29 H29 0.9500 . ?
C108 H10A 0.9800 . ?
C108 H10B 0.9800 . ?
C108 H10C 0.9800 . ?
C76 H76 0.9500 . ?
C149 C150 1.377(11) . ?
C149 C154 1.407(11) . ?
C45 H45 0.9500 . ?
C45 C44 1.379(11) . ?
C163 H163 0.9500 . ?
C85 C86 1.497(12) . ?
C85 C84 1.477(12) . ?
C138 H138 0.9500 . ?
C111 H111 0.9500 . ?
C111 C112 1.363(12) . ?
C115 C116 1.505(10) . ?
C44 H44 0.9500 . ?
C34 C39 1.362(11) . ?
C34 C35 1.384(11) . ?
C157 H157 0.9500 . ?
C157 C156 1.382(10) . ?
C156 H156 0.9500 . ?
C123 H123 0.9500 . ?
C123 C122 1.361(11) . ?
C39 H39 0.9500 . ?
C39 C38 1.420(10) . ?
C79 H79 0.9500 . ?
C79 C80 1.380(11) . ?
C113 H113 0.9500 . ?
C113 C112 1.378(12) . ?
C104 H104 0.9500 . ?
C104 C103 1.373(11) . ?
C81 H81 0.9500 . ?
C81 C80 1.346(12) . ?
C86 C87A 1.49(3) . ?
C86 C87B 1.41(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.406(11) . ?
C103 H103 0.9500 . ?
C119 H119 0.9500 . ?
C119 C120 1.387(12) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C121 H121 0.9500 . ?
C121 C122 1.378(11) . ?
C121 C120 1.335(12) . ?
C37 H37 0.9500 . ?
C37 C36 1.384(13) . ?
C37 C38 1.346(13) . ?
C36 H36 0.9500 . ?
C122 H122 0.9500 . ?
C69 H69 0.9500 . ?
C69 C68 1.394(11) . ?
C99 H99 0.9500 . ?
C99 C98 1.373(13) . ?
C112 H112 0.9500 . ?
C95 H95 0.9500 . ?
C95 C96 1.394(15) . ?
C68 H68 0.9500 . ?
C98 H98 0.9500 . ?
C98 C97 1.350(13) . ?
C38 H38 0.9500 . ?
C150 H150 0.9500 . ?
C150 C151 1.373(12) . ?
C91 C92 1.504(13) . ?
C91 C90A 1.78(3) . ?
C91 C90B 1.17(2) . ?
C80 H80 0.9500 . ?
C116 H11A 0.9800 . ?
C116 H11B 0.9800 . ?
C116 H11C 0.9800 . ?
C120 H120 0.9500 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C97 H97 0.9500 . ?
C97 C96 1.329(16) . ?
C96 H96 0.9500 . ?
C146 H146 0.9500 . ?
C146 H14A 0.9500 . ?
C146 C145 1.329(19) . ?
C146 C1F 1.48(2) . ?
C146 C147 1.38(2) . ?
C146 C1I 1.29(2) . ?
C154 H15A 0.9900 . ?
C154 H15B 0.9900 . ?
C154 C153 1.45(5) . ?
C154 C1G 1.42(4) . ?
C151 H151 0.9500 . ?
C151 H15C 0.9500 . ?
C151 C152 1.16(3) . ?
C151 C1H 1.62(2) . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C142 H142 0.9500 . ?
C142 C141 1.39(2) . ?
C144 H144 0.9500 . ?
C144 C145 1.40(2) . ?
C140 H140 0.9500 . ?
C140 C141 1.33(4) . ?
C87A H87A 0.9500 . ?
C87A C88A 1.41(4) . ?
C88A H88A 0.9500 . ?
C88A C89A 1.41(3) . ?
C90A C89A 1.45(4) . ?
C141 H141 0.9500 . ?
C148 H148 0.9500 . ?
C148 C147 1.42(3) . ?
C145 H145 0.9500 . ?
C153 H153 0.9500 . ?
C153 C152 1.49(6) . ?
C1A H1A 0.9500 . ?
C1A C1D 1.396(18) . ?
C1B H1B 0.9500 . ?
C1B C1D 1.36(3) . ?
C1C H1C 0.9500 . ?
C1C C1F 1.40(3) . ?
C87B H87B 0.9500 . ?
C87B C88B 1.31(4) . ?
C88B H88B 0.9500 . ?
C88B C89B 1.44(3) . ?
C90B C89B 1.35(4) . ?
C1D H1D 0.9500 . ?
C1E H1E 0.9500 . ?
C1E C1I 1.38(3) . ?
C1F H1F 0.9500 . ?
C1G H1G 0.9500 . ?
C1G C1H 1.24(5) . ?
C89A H89A 0.9500 . ?
C89B H89B 0.9500 . ?
C152 H152 0.9500 . ?
C1H H1H 0.9500 . ?
C147 H147 0.9500 . ?
C1I H1I 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Y1 O8 87.23(14) . . ?
O1 Y1 O2 100.94(14) . . ?
O1 Y1 N4 164.53(14) . . ?
O1 Y1 N2 65.59(14) . . ?
O1 Y1 N3 130.17(14) . . ?
O1 Y1 O3 92.87(16) . . ?
O1 Y1 C47 89.16(16) . . ?
O8 Y1 O2 79.84(15) . . ?
O8 Y1 N4 91.94(14) . . ?
O8 Y1 N2 75.53(15) . . ?
O8 Y1 N3 80.95(14) . . ?
O8 Y1 O3 153.45(14) . . ?
O8 Y1 C47 176.14(16) . . ?
O2 Y1 N4 63.76(14) . . ?
O2 Y1 N2 152.26(16) . . ?
O2 Y1 N3 123.81(15) . . ?
O2 Y1 C47 99.53(17) . . ?
N4 Y1 N2 129.06(15) . . ?
N4 Y1 N3 64.73(15) . . ?
N4 Y1 C47 91.18(16) . . ?
N2 Y1 C47 104.18(17) . . ?
N3 Y1 N2 64.58(15) . . ?
N3 Y1 C47 102.45(16) . . ?
O4 Y1 O1 87.99(17) . . ?
O4 Y1 O8 149.72(15) . . ?
O4 Y1 O2 71.77(17) . . ?
O4 Y1 N4 84.96(17) . . ?
O4 Y1 N2 128.60(17) . . ?
O4 Y1 N3 123.71(17) . . ?
O4 Y1 O3 56.69(15) . . ?
O4 Y1 C47 28.56(16) . . ?
O3 Y1 O2 125.97(16) . . ?
O3 Y1 N4 94.71(16) . . ?
O3 Y1 N2 80.36(16) . . ?
O3 Y1 N3 78.77(15) . . ?
O3 Y1 C47 28.18(15) . . ?
O6 Y2 O9 85.58(16) . . ?
O6 Y2 N7 63.82(15) . . ?
O6 Y2 O3 107.00(17) . . ?
O6 Y2 O7 97.22(17) . . ?
O6 Y2 N8 127.77(16) . . ?
O6 Y2 O5 84.38(17) . . ?
O6 Y2 N9 159.51(18) . . ?
O6 Y2 C47 93.68(17) . . ?
O9 Y2 N7 82.75(16) . . ?
O9 Y2 O3 154.30(15) . . ?
O9 Y2 N8 78.15(16) . . ?
O9 Y2 N9 82.14(16) . . ?
O9 Y2 C47 177.38(17) . . ?
N7 Y2 C47 99.19(17) . . ?
O3 Y2 N7 83.03(17) . . ?
O3 Y2 N8 76.46(15) . . ?
O3 Y2 N9 90.86(17) . . ?
O3 Y2 C47 28.24(16) . . ?
O7 Y2 O9 81.81(17) . . ?
O7 Y2 N7 156.40(18) . . ?
O7 Y2 O3 117.52(18) . . ?
O7 Y2 N8 128.20(19) . . ?
O7 Y2 N9 64.88(18) . . ?
O7 Y2 C47 95.80(19) . . ?
N8 Y2 N7 65.06(17) . . ?
N8 Y2 C47 104.24(17) . . ?
O5 Y2 O9 148.69(16) . . ?
O5 Y2 N7 118.48(18) . . ?
O5 Y2 O3 56.64(15) . . ?
O5 Y2 O7 70.18(19) . . ?
O5 Y2 N8 130.40(16) . . ?
O5 Y2 N9 97.73(18) . . ?
O5 Y2 C47 28.69(16) . . ?
N9 Y2 N7 130.11(17) . . ?
N9 Y2 N8 65.37(18) . . ?
N9 Y2 C47 97.84(17) . . ?
O18 Y4 O15 79.84(17) . . ?
O18 Y4 O12 152.42(14) . . ?
O18 Y4 N17 90.81(16) . . ?
O18 Y4 N19 74.68(17) . . ?
O18 Y4 N18 80.44(16) . . ?
O18 Y4 C107 175.82(18) . . ?
O16 Y4 O18 88.37(17) . . ?
O16 Y4 O15 99.42(16) . . ?
O16 Y4 O12 91.38(18) . . ?
O16 Y4 N17 163.04(16) . . ?
O16 Y4 N19 66.26(17) . . ?
O16 Y4 N18 131.75(18) . . ?
O16 Y4 C107 87.55(19) . . ?
O15 Y4 O12 127.27(17) . . ?
O15 Y4 N17 63.80(16) . . ?
O15 Y4 N19 150.84(19) . . ?
O15 Y4 N18 123.94(18) . . ?
O15 Y4 C107 99.95(19) . . ?
O12 Y4 N17 97.09(18) . . ?
O12 Y4 N19 80.00(17) . . ?
O12 Y4 N18 79.23(16) . . ?
O12 Y4 C107 28.74(16) . . ?
N17 Y4 N18 64.61(18) . . ?
N17 Y4 C107 92.83(19) . . ?
N19 Y4 N17 129.65(18) . . ?
N19 Y4 N18 65.5(2) . . ?
N19 Y4 C107 104.43(19) . . ?
N18 Y4 C107 102.98(18) . . ?
O14 Y4 O18 150.80(18) . . ?
O14 Y4 O16 90.7(2) . . ?
O14 Y4 O15 71.52(19) . . ?
O14 Y4 O12 56.78(17) . . ?
O14 Y4 N17 81.8(2) . . ?
O14 Y4 N19 130.9(2) . . ?
O14 Y4 N18 120.4(2) . . ?
O14 Y4 C107 28.47(18) . . ?
O17 Y3 O10 76.75(17) . . ?
O17 Y3 O12 158.19(15) . . ?
O17 Y3 N12 91.30(17) . . ?
O17 Y3 C107 171.47(18) . . ?
O17 Y3 N13 85.53(18) . . ?
O17 Y3 N14 77.53(18) . . ?
O10 Y3 O12 124.46(17) . . ?
O10 Y3 N12 63.89(16) . . ?
O10 Y3 C107 97.6(2) . . ?
O10 Y3 N13 124.3(2) . . ?
O10 Y3 N14 151.4(2) . . ?
O12 Y3 N12 94.20(18) . . ?
O12 Y3 C107 29.05(17) . . ?
O12 Y3 N13 77.95(18) . . ?
O12 Y3 N14 82.64(18) . . ?
O11 Y3 O17 87.53(17) . . ?
O11 Y3 O10 103.18(16) . . ?
O11 Y3 O12 91.69(18) . . ?
O11 Y3 N12 166.89(17) . . ?
O11 Y3 C107 87.53(19) . . ?
O11 Y3 N13 128.6(2) . . ?
O11 Y3 N14 63.4(2) . . ?
N12 Y3 C107 91.95(19) . . ?
N12 Y3 N14 129.0(2) . . ?
N13 Y3 N12 64.3(2) . . ?
N13 Y3 C107 103.0(2) . . ?
N13 Y3 N14 65.4(3) . . ?
O13 Y3 O17 145.00(17) . . ?
O13 Y3 O10 70.39(19) . . ?
O13 Y3 O12 56.67(16) . . ?
O13 Y3 O11 88.4(2) . . ?
O13 Y3 N12 85.0(2) . . ?
O13 Y3 C107 27.83(18) . . ?
O13 Y3 N13 123.0(2) . . ?
O13 Y3 N14 130.3(2) . . ?
N14 Y3 C107 106.3(2) . . ?
O8 P1 C48 110.7(3) . . ?
O8 P1 C60 109.2(3) . . ?
O8 P1 C54 112.2(2) . . ?
C48 P1 C60 110.0(3) . . ?
C54 P1 C48 108.4(3) . . ?
C54 P1 C60 106.2(3) . . ?
O9 P2 C72 111.5(3) . . ?
O9 P2 C66 111.0(3) . . ?
O9 P2 C78 110.2(3) . . ?
C72 P2 C66 107.4(3) . . ?
C72 P2 C78 108.7(3) . . ?
C78 P2 C66 107.8(3) . . ?
O18 P4 C161 111.9(3) . . ?
O18 P4 C155 109.8(3) . . ?
O18 P4 C149 110.9(3) . . ?
C161 P4 C149 107.8(3) . . ?
C155 P4 C161 107.1(3) . . ?
C155 P4 C149 109.3(3) . . ?
O17 P3 C131 111.9(3) . . ?
O17 P3 C143 110.9(3) . . ?
O17 P3 C137 112.1(3) . . ?
C143 P3 C131 109.1(3) . . ?
C143 P3 C137 107.9(4) . . ?
C137 P3 C131 104.7(3) . . ?
C17 O1 Y1 120.2(3) . . ?
P1 O8 Y1 176.9(3) . . ?
C40 O6 Y2 122.2(4) . . ?
P2 O9 Y2 168.0(3) . . ?
C10 N5 N4 109.1(4) . . ?
P4 O18 Y4 178.3(3) . . ?
C10 O2 Y1 115.1(4) . . ?
N5 N4 Y1 118.2(3) . . ?
C8 N4 Y1 122.9(4) . . ?
C8 N4 N5 118.4(5) . . ?
P3 O17 Y3 176.5(3) . . ?
C117 O16 Y4 120.1(4) . . ?
N1 N2 Y1 117.8(3) . . ?
C2 N2 Y1 122.4(4) . . ?
C2 N2 N1 118.5(5) . . ?
C100 O10 Y3 118.6(4) . . ?
C7 N3 Y1 119.6(3) . . ?
C3 N3 Y1 120.0(4) . . ?
C3 N3 C7 120.3(5) . . ?
C47 O4 Y1 95.4(4) . . ?
C124 O15 Y4 115.0(4) . . ?
N6 N7 Y2 118.8(3) . . ?
C25 N7 Y2 122.4(5) . . ?
C25 N7 N6 118.8(5) . . ?
Y3 O12 Y4 168.1(3) . . ?
C107 O12 Y4 88.8(4) . . ?
C107 O12 Y3 87.8(4) . . ?
C17 N1 N2 109.5(4) . . ?
C124 N16 N17 108.0(5) . . ?
Y2 O3 Y1 176.3(2) . . ?
C47 O3 Y1 89.6(4) . . ?
C47 O3 Y2 90.5(4) . . ?
C40 N6 N7 108.5(5) . . ?
C93 O11 Y3 122.8(6) . . ?
N16 N17 Y4 118.4(3) . . ?
C109 N17 Y4 123.2(5) . . ?
C109 N17 N16 117.6(5) . . ?
C33 O7 Y2 118.7(4) . . ?
C100 N11 N12 109.3(5) . . ?
N20 N19 Y4 117.7(4) . . ?
C115 N19 Y4 122.8(5) . . ?
C115 N19 N20 118.8(6) . . ?
C26 N8 Y2 119.2(4) . . ?
C30 N8 Y2 119.0(4) . . ?
C30 N8 C26 120.8(5) . . ?
N11 N12 Y3 118.5(4) . . ?
C85 N12 Y3 122.2(6) . . ?
C85 N12 N11 117.5(7) . . ?
C47 O5 Y2 92.9(3) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 H12 119.6 . . ?
C13 C12 C11 120.7(6) . . ?
N10 N9 Y2 118.2(4) . . ?
C31 N9 Y2 121.8(5) . . ?
C31 N9 N10 120.0(6) . . ?
C110 N18 Y4 119.8(4) . . ?
C110 N18 C114 120.7(6) . . ?
C114 N18 Y4 119.5(5) . . ?
C117 N20 N19 109.5(5) . . ?
N5 C10 C11 115.5(5) . . ?
O2 C10 N5 126.1(5) . . ?
O2 C10 C11 118.2(5) . . ?
C12 C11 C10 122.2(5) . . ?
C12 C11 C16 118.4(5) . . ?
C16 C11 C10 119.3(5) . . ?
C107 O14 Y4 96.2(4) . . ?
C49 C48 P1 118.2(4) . . ?
C53 C48 P1 122.6(5) . . ?
C53 C48 C49 119.2(5) . . ?
C126 C125 C124 118.9(5) . . ?
C130 C125 C124 122.8(6) . . ?
C130 C125 C126 118.3(6) . . ?
O1 C17 N1 126.5(5) . . ?
O1 C17 C18 117.2(5) . . ?
N1 C17 C18 116.2(5) . . ?
C23 C18 C17 122.2(5) . . ?
C23 C18 C19 118.2(6) . . ?
C19 C18 C17 119.6(5) . . ?
N4 C8 C7 115.2(5) . . ?
N4 C8 C9 125.1(5) . . ?
C7 C8 C9 119.7(5) . . ?
C33 N10 N9 110.3(6) . . ?
C106 C101 C100 121.8(6) . . ?
C106 C101 C102 118.7(6) . . ?
C102 C101 C100 119.5(6) . . ?
C54 C59 H59 119.9 . . ?
C58 C59 H59 119.9 . . ?
C58 C59 C54 120.1(6) . . ?
O15 C124 N16 126.4(6) . . ?
O15 C124 C125 117.9(5) . . ?
N16 C124 C125 115.5(6) . . ?
C60 C65 H65 120.5 . . ?
C60 C65 C64 119.0(7) . . ?
C64 C65 H65 120.5 . . ?
N3 C7 C8 116.2(5) . . ?
N3 C7 C6 121.8(5) . . ?
C6 C7 C8 121.8(5) . . ?
Y3 C107 Y4 124.5(2) . . ?
O12 C107 Y4 62.5(4) . . ?
O12 C107 Y3 63.2(3) . . ?
O14 C107 Y4 55.3(4) . . ?
O14 C107 Y3 179.1(6) . . ?
O14 C107 O12 116.5(6) . . ?
O13 C107 Y4 176.6(5) . . ?
O13 C107 Y3 57.8(4) . . ?
O13 C107 O12 120.3(6) . . ?
O13 C107 O14 122.4(6) . . ?
C65 C60 P1 117.5(5) . . ?
C61 C60 P1 122.5(5) . . ?
C61 C60 C65 120.0(6) . . ?
C7 C6 H6 120.9 . . ?
C5 C6 C7 118.2(6) . . ?
C5 C6 H6 120.9 . . ?
C59 C54 P1 117.7(4) . . ?
C55 C54 P1 122.8(4) . . ?
C55 C54 C59 119.5(5) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C14 C15 C16 120.2(6) . . ?
N3 C3 C4 120.1(5) . . ?
N3 C3 C2 116.9(5) . . ?
C4 C3 C2 122.9(5) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 C3 119.1(5) . . ?
C5 C4 H4 120.4 . . ?
C86 N13 Y3 119.4(5) . . ?
C86 N13 C90B 130.1(11) . . ?
C90A N13 Y3 130.8(15) . . ?
C90A N13 C86 109.1(16) . . ?
C90B N13 Y3 110.4(10) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 C6 120.5(5) . . ?
C4 C5 H5 119.7 . . ?
C12 C13 H13 119.8 . . ?
C14 C13 C12 120.3(6) . . ?
C14 C13 H13 119.8 . . ?
C59 C58 H58 120.3 . . ?
C57 C58 C59 119.3(6) . . ?
C57 C58 H58 120.3 . . ?
C11 C16 H16 119.8 . . ?
C15 C16 C11 120.4(6) . . ?
C15 C16 H16 119.8 . . ?
C50 C51 H51 120.0 . . ?
C50 C51 C52 120.0(6) . . ?
C52 C51 H51 120.0 . . ?
N17 C109 C110 113.7(6) . . ?
N17 C109 C108 124.6(6) . . ?
C110 C109 C108 121.6(6) . . ?
C125 C126 H126 119.4 . . ?
C125 C126 C127 121.2(6) . . ?
C127 C126 H126 119.4 . . ?
N2 C2 C3 115.3(5) . . ?
N2 C2 C1 123.7(6) . . ?
C3 C2 C1 120.8(5) . . ?
C42 C41 C40 117.8(6) . . ?
C46 C41 C40 123.7(6) . . ?
C46 C41 C42 118.4(6) . . ?
C107 O13 Y3 94.4(4) . . ?
C132 C131 P3 115.7(5) . . ?
C136 C131 P3 123.6(5) . . ?
C136 C131 C132 120.3(6) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 C15 119.9(6) . . ?
C13 C14 H14 120.1 . . ?
C65 C64 H64 119.7 . . ?
C63 C64 C65 120.6(7) . . ?
C63 C64 H64 119.7 . . ?
C48 C49 H49 119.7 . . ?
C50 C49 C48 120.5(6) . . ?
C50 C49 H49 119.7 . . ?
C18 C23 H23 119.7 . . ?
C22 C23 C18 120.7(6) . . ?
C22 C23 H23 119.7 . . ?
C2 C1 H1J 109.5 . . ?
C2 C1 H1K 109.5 . . ?
C2 C1 H1L 109.5 . . ?
H1J C1 H1K 109.5 . . ?
H1J C1 H1L 109.5 . . ?
H1K C1 H1L 109.5 . . ?
C18 C19 H19 119.5 . . ?
C20 C19 C18 121.1(6) . . ?
C20 C19 H19 119.5 . . ?
C54 C55 H55 120.1 . . ?
C54 C55 C56 119.8(6) . . ?
C56 C55 H55 120.1 . . ?
C74 C75 H75 119.5 . . ?
C76 C75 H75 119.5 . . ?
C76 C75 C74 121.0(7) . . ?
C58 C57 H57 119.5 . . ?
C56 C57 C58 121.1(6) . . ?
C56 C57 H57 119.5 . . ?
C73 C72 P2 122.6(5) . . ?
C73 C72 C77 119.2(7) . . ?
C77 C72 P2 118.0(5) . . ?
C19 C20 H20 120.0 . . ?
C19 C20 C21 119.9(6) . . ?
C21 C20 H20 120.0 . . ?
C75 C74 H74 120.5 . . ?
C75 C74 C73 119.0(7) . . ?
C73 C74 H74 120.5 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C48 C53 H53 120.2 . . ?
C52 C53 C48 119.7(6) . . ?
C52 C53 H53 120.2 . . ?
O6 C40 N6 125.3(6) . . ?
O6 C40 C41 117.5(5) . . ?
N6 C40 C41 117.2(6) . . ?
C72 C73 C74 120.6(7) . . ?
C72 C73 H73 119.7 . . ?
C74 C73 H73 119.7 . . ?
N15 N14 Y3 119.5(5) . . ?
C91 N14 Y3 121.9(8) . . ?
C91 N14 N15 118.2(9) . . ?
N7 C25 C26 115.7(6) . . ?
N7 C25 C24 123.0(6) . . ?
C26 C25 C24 121.2(6) . . ?
C60 C61 H61 120.0 . . ?
C62 C61 C60 119.9(7) . . ?
C62 C61 H61 120.0 . . ?
C166 C165 H165 120.1 . . ?
C164 C165 H165 120.1 . . ?
C164 C165 C166 119.8(6) . . ?
C123 C118 C117 119.1(6) . . ?
C123 C118 C119 118.0(7) . . ?
C119 C118 C117 122.9(7) . . ?
C66 C71 H71 120.2 . . ?
C70 C71 H71 120.2 . . ?
C70 C71 C66 119.5(7) . . ?
C93 N15 N14 109.0(7) . . ?
C51 C50 H50 120.0 . . ?
C49 C50 C51 120.0(6) . . ?
C49 C50 H50 120.0 . . ?
C41 C42 H42 119.2 . . ?
C41 C42 C43 121.6(7) . . ?
C43 C42 H42 119.2 . . ?
C128 C129 H129 119.8 . . ?
C128 C129 C130 120.5(6) . . ?
C130 C129 H129 119.8 . . ?
C165 C166 H166 119.7 . . ?
C165 C166 C161 120.7(6) . . ?
C161 C166 H166 119.7 . . ?
C20 C21 H21 120.2 . . ?
C22 C21 C20 119.6(6) . . ?
C22 C21 H21 120.2 . . ?
C159 C160 H160 119.9 . . ?
C159 C160 C155 120.1(7) . . ?
C155 C160 H160 119.9 . . ?
C131 C132 H132 120.3 . . ?
C133 C132 C131 119.4(7) . . ?
C133 C132 H132 120.3 . . ?
C101 C106 H106 119.3 . . ?
C105 C106 C101 121.4(7) . . ?
C105 C106 H106 119.3 . . ?
C23 C22 H22 119.7 . . ?
C21 C22 C23 120.6(6) . . ?
C21 C22 H22 119.7 . . ?
C129 C128 H128 120.5 . . ?
C127 C128 C129 119.0(6) . . ?
C127 C128 H128 120.5 . . ?
C160 C159 H159 119.8 . . ?
C158 C159 C160 120.4(7) . . ?
C158 C159 H159 119.8 . . ?
C125 C130 C129 120.6(6) . . ?
C125 C130 H130 119.7 . . ?
C129 C130 H130 119.7 . . ?
C71 C66 P2 122.8(5) . . ?
C67 C66 P2 117.7(5) . . ?
C67 C66 C71 119.5(6) . . ?
N18 C110 C109 117.3(5) . . ?
N18 C110 C111 121.6(7) . . ?
C111 C110 C109 120.9(7) . . ?
N8 C26 C25 116.6(5) . . ?
N8 C26 C27 120.0(7) . . ?
C27 C26 C25 123.3(6) . . ?
C64 C63 H63 119.8 . . ?
C64 C63 C62 120.5(7) . . ?
C62 C63 H63 119.8 . . ?
N8 C30 C31 117.0(5) . . ?
N8 C30 C29 120.2(7) . . ?
C29 C30 C31 122.6(7) . . ?
C166 C161 P4 118.3(5) . . ?
C166 C161 C162 118.3(6) . . ?
C162 C161 P4 123.3(5) . . ?
C126 C127 H127 119.8 . . ?
C128 C127 C126 120.4(7) . . ?
C128 C127 H127 119.8 . . ?
C78 C83 H83 120.1 . . ?
C78 C83 C82 119.8(8) . . ?
C82 C83 H83 120.1 . . ?
Y2 C47 Y1 123.4(2) . . ?
O4 C47 Y1 56.0(3) . . ?
O4 C47 Y2 178.9(5) . . ?
O3 C47 Y1 62.2(3) . . ?
O3 C47 Y2 61.2(3) . . ?
O3 C47 O4 118.1(6) . . ?
O3 C47 O5 118.7(6) . . ?
O5 C47 Y1 173.7(5) . . ?
O5 C47 Y2 58.4(3) . . ?
O5 C47 O4 122.2(5) . . ?
C160 C155 P4 118.0(6) . . ?
C156 C155 P4 123.3(5) . . ?
C156 C155 C160 118.6(6) . . ?
O10 C100 N11 125.4(6) . . ?
O10 C100 C101 118.2(5) . . ?
N11 C100 C101 116.4(6) . . ?
C131 C136 H136 120.2 . . ?
C135 C136 C131 119.5(7) . . ?
C135 C136 H136 120.2 . . ?
N9 C31 C30 116.1(6) . . ?
N9 C31 C32 121.7(7) . . ?
C30 C31 C32 122.1(6) . . ?
C136 C135 H135 119.6 . . ?
C136 C135 C134 120.9(7) . . ?
C134 C135 H135 119.6 . . ?
C161 C162 H162 119.6 . . ?
C163 C162 C161 120.8(6) . . ?
C163 C162 H162 119.6 . . ?
C72 C77 H77 119.7 . . ?
C76 C77 C72 120.6(7) . . ?
C76 C77 H77 119.7 . . ?
C138 C139 H139 120.8 . . ?
C138 C139 H13A 120.7 . . ?
C138 C139 C140 118.3(15) . . ?
C140 C139 H139 120.8 . . ?
C1B C139 H13A 120.7 . . ?
C1B C139 C138 118.6(13) . . ?
C27 C28 H28 119.9 . . ?
C27 C28 C29 120.2(6) . . ?
C29 C28 H28 119.9 . . ?
C26 C27 H27 119.9 . . ?
C28 C27 C26 120.2(7) . . ?
C28 C27 H27 119.9 . . ?
C66 C67 H67 119.5 . . ?
C68 C67 C66 121.0(7) . . ?
C68 C67 H67 119.5 . . ?
C25 C24 H24A 109.5 . . ?
C25 C24 H24B 109.5 . . ?
C25 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C55 C56 H56 120.0 . . ?
C57 C56 C55 120.1(6) . . ?
C57 C56 H56 120.0 . . ?
O16 C117 N20 125.6(7) . . ?
O16 C117 C118 117.0(6) . . ?
N20 C117 C118 117.4(6) . . ?
C83 C78 P2 123.3(6) . . ?
C79 C78 P2 118.3(5) . . ?
C79 C78 C83 118.4(7) . . ?
C51 C52 C53 120.5(6) . . ?
C51 C52 H52 119.7 . . ?
C53 C52 H52 119.7 . . ?
C101 C102 H102 120.1 . . ?
C103 C102 C101 119.8(7) . . ?
C103 C102 H102 120.1 . . ?
C144 C143 P3 126.3(8) . . ?
C148 C143 P3 116.5(9) . . ?
C148 C143 C144 111.0(12) . . ?
C1C C143 P3 114.6(9) . . ?
C1C C143 C1E 105.0(12) . . ?
C1E C143 P3 121.0(8) . . ?
C165 C164 H164 120.2 . . ?
C163 C164 C165 119.7(6) . . ?
C163 C164 H164 120.2 . . ?
O7 C33 N10 125.1(7) . . ?
O7 C33 C34 116.0(7) . . ?
N10 C33 C34 118.8(7) . . ?
C41 C46 H46 119.7 . . ?
C41 C46 C45 120.7(7) . . ?
C45 C46 H46 119.7 . . ?
C99 C94 C93 119.8(7) . . ?
C99 C94 C95 117.8(10) . . ?
C95 C94 C93 122.4(10) . . ?
C83 C82 H82 120.0 . . ?
C81 C82 C83 120.0(8) . . ?
C81 C82 H82 120.0 . . ?
C138 C137 P3 124.4(6) . . ?
C138 C137 C142 111.6(8) . . ?
C138 C137 C1A 114.8(8) . . ?
C142 C137 P3 115.5(7) . . ?
C1A C137 P3 117.7(7) . . ?
C42 C43 H43 120.3 . . ?
C44 C43 C42 119.4(8) . . ?
C44 C43 H43 120.3 . . ?
C159 C158 H158 120.2 . . ?
C159 C158 C157 119.5(7) . . ?
C157 C158 H158 120.2 . . ?
C106 C105 H105 120.1 . . ?
C106 C105 C104 119.9(7) . . ?
C104 C105 H105 120.1 . . ?
C61 C62 H62 120.0 . . ?
C63 C62 C61 120.0(7) . . ?
C63 C62 H62 120.0 . . ?
C135 C134 H134 120.3 . . ?
C133 C134 C135 119.4(7) . . ?
C133 C134 H134 120.3 . . ?
C71 C70 H70 120.0 . . ?
C69 C70 C71 120.0(7) . . ?
C69 C70 H70 120.0 . . ?
C132 C133 H133 119.8 . . ?
C134 C133 C132 120.4(7) . . ?
C134 C133 H133 119.8 . . ?
N18 C114 C115 116.7(6) . . ?
N18 C114 C113 119.5(8) . . ?
C113 C114 C115 123.6(7) . . ?
C30 C29 H29 120.7 . . ?
C28 C29 C30 118.5(7) . . ?
C28 C29 H29 120.7 . . ?
C109 C108 H10A 109.5 . . ?
C109 C108 H10B 109.5 . . ?
C109 C108 H10C 109.5 . . ?
H10A C108 H10B 109.5 . . ?
H10A C108 H10C 109.5 . . ?
H10B C108 H10C 109.5 . . ?
C75 C76 H76 120.2 . . ?
C77 C76 C75 119.7(7) . . ?
C77 C76 H76 120.2 . . ?
C150 C149 P4 118.3(6) . . ?
C150 C149 C154 119.8(7) . . ?
C154 C149 P4 121.9(6) . . ?
C46 C45 H45 119.8 . . ?
C44 C45 C46 120.4(8) . . ?
C44 C45 H45 119.8 . . ?
C162 C163 C164 120.7(7) . . ?
C162 C163 H163 119.7 . . ?
C164 C163 H163 119.7 . . ?
N12 C85 C86 112.6(8) . . ?
N12 C85 C84 124.6(8) . . ?
C84 C85 C86 122.8(7) . . ?
C139 C138 H138 118.5 . . ?
C137 C138 C139 122.9(7) . . ?
C137 C138 H138 118.5 . . ?
C110 C111 H111 121.0 . . ?
C112 C111 C110 118.0(9) . . ?
C112 C111 H111 121.0 . . ?
N19 C115 C114 115.2(6) . . ?
N19 C115 C116 122.5(8) . . ?
C114 C115 C116 122.0(7) . . ?
C43 C44 C45 119.5(7) . . ?
C43 C44 H44 120.2 . . ?
C45 C44 H44 120.2 . . ?
C39 C34 C33 119.8(8) . . ?
C39 C34 C35 120.0(8) . . ?
C35 C34 C33 120.2(8) . . ?
C158 C157 H157 119.8 . . ?
C158 C157 C156 120.3(8) . . ?
C156 C157 H157 119.8 . . ?
C155 C156 C157 121.0(7) . . ?
C155 C156 H156 119.5 . . ?
C157 C156 H156 119.5 . . ?
C118 C123 H123 119.7 . . ?
C122 C123 C118 120.6(7) . . ?
C122 C123 H123 119.7 . . ?
C34 C39 H39 119.6 . . ?
C34 C39 C38 120.8(9) . . ?
C38 C39 H39 119.6 . . ?
C78 C79 H79 119.9 . . ?
C80 C79 C78 120.3(8) . . ?
C80 C79 H79 119.9 . . ?
C114 C113 H113 120.4 . . ?
C112 C113 C114 119.2(8) . . ?
C112 C113 H113 120.4 . . ?
C105 C104 H104 119.8 . . ?
C103 C104 C105 120.4(7) . . ?
C103 C104 H104 119.8 . . ?
C82 C81 H81 119.8 . . ?
C80 C81 C82 120.5(8) . . ?
C80 C81 H81 119.8 . . ?
N13 C86 C85 117.3(7) . . ?
N13 C86 C87A 136.1(12) . . ?
N13 C86 C87B 109.2(12) . . ?
C87A C86 C85 106.6(12) . . ?
C87B C86 C85 133.3(13) . . ?
C34 C35 H35 120.4 . . ?
C34 C35 C36 119.2(9) . . ?
C36 C35 H35 120.4 . . ?
C102 C103 H103 120.1 . . ?
C104 C103 C102 119.8(7) . . ?
C104 C103 H103 120.1 . . ?
C118 C119 H119 119.7 . . ?
C118 C119 C120 120.7(8) . . ?
C120 C119 H119 119.7 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C122 C121 H121 120.0 . . ?
C120 C121 H121 120.0 . . ?
C120 C121 C122 119.9(9) . . ?
C36 C37 H37 119.4 . . ?
C38 C37 H37 119.4 . . ?
C38 C37 C36 121.2(9) . . ?
C35 C36 H36 120.1 . . ?
C37 C36 C35 119.8(9) . . ?
C37 C36 H36 120.1 . . ?
C123 C122 C121 120.6(8) . . ?
C123 C122 H122 119.7 . . ?
C121 C122 H122 119.7 . . ?
C70 C69 H69 119.8 . . ?
C70 C69 C68 120.4(7) . . ?
C68 C69 H69 119.8 . . ?
O11 C93 N15 124.9(9) . . ?
O11 C93 C94 118.5(8) . . ?
N15 C93 C94 116.6(8) . . ?
C94 C99 H99 120.0 . . ?
C94 C99 C98 120.1(9) . . ?
C98 C99 H99 120.0 . . ?
C111 C112 C113 120.9(7) . . ?
C111 C112 H112 119.5 . . ?
C113 C112 H112 119.5 . . ?
C94 C95 H95 120.0 . . ?
C96 C95 C94 120.0(11) . . ?
C96 C95 H95 120.0 . . ?
C67 C68 C69 119.5(8) . . ?
C67 C68 H68 120.3 . . ?
C69 C68 H68 120.3 . . ?
C99 C98 H98 119.1 . . ?
C97 C98 C99 121.8(11) . . ?
C97 C98 H98 119.1 . . ?
C39 C38 H38 120.5 . . ?
C37 C38 C39 119.0(10) . . ?
C37 C38 H38 120.5 . . ?
C149 C150 H150 118.8 . . ?
C151 C150 C149 122.3(10) . . ?
C151 C150 H150 118.8 . . ?
N14 C91 C92 124.3(13) . . ?
N14 C91 C90A 113.4(13) . . ?
C92 C91 C90A 122.1(14) . . ?
C90B C91 N14 119.2(14) . . ?
C90B C91 C92 116.4(16) . . ?
C79 C80 H80 119.5 . . ?
C81 C80 C79 121.1(9) . . ?
C81 C80 H80 119.5 . . ?
C115 C116 H11A 109.5 . . ?
C115 C116 H11B 109.5 . . ?
C115 C116 H11C 109.5 . . ?
H11A C116 H11B 109.5 . . ?
H11A C116 H11C 109.5 . . ?
H11B C116 H11C 109.5 . . ?
C119 C120 H120 119.9 . . ?
C121 C120 C119 120.2(8) . . ?
C121 C120 H120 119.9 . . ?
C85 C84 H84A 109.5 . . ?
C85 C84 H84B 109.5 . . ?
C85 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C98 C97 H97 120.1 . . ?
C96 C97 C98 119.9(12) . . ?
C96 C97 H97 120.1 . . ?
C95 C96 H96 119.8 . . ?
C97 C96 C95 120.5(10) . . ?
C97 C96 H96 119.8 . . ?
C145 C146 H146 126.9 . . ?
C145 C146 C147 106.3(13) . . ?
C1F C146 H14A 125.5 . . ?
C147 C146 H146 126.9 . . ?
C1I C146 H14A 125.5 . . ?
C1I C146 C1F 109.1(14) . . ?
C149 C154 H15A 106.6 . . ?
C149 C154 H15B 106.6 . . ?
C149 C154 C153 109(2) . . ?
C149 C154 C1G 122.9(18) . . ?
H15A C154 H15B 106.6 . . ?
C1G C154 H15A 106.6 . . ?
C1G C154 H15B 106.6 . . ?
C150 C151 H151 116.6 . . ?
C150 C151 H15C 123.8 . . ?
C150 C151 C1H 112.3(11) . . ?
C152 C151 C150 126.8(19) . . ?
C152 C151 H151 116.6 . . ?
C1H C151 H15C 123.8 . . ?
C91 C92 H92A 109.5 . . ?
C91 C92 H92B 109.5 . . ?
C91 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C137 C142 H142 120.8 . . ?
C141 C142 C137 118.4(14) . . ?
C141 C142 H142 120.8 . . ?
C143 C144 H144 118.8 . . ?
C145 C144 C143 122.4(13) . . ?
C145 C144 H144 118.8 . . ?
C139 C140 H140 120.5 . . ?
C141 C140 C139 119(3) . . ?
C141 C140 H140 120.5 . . ?
C86 C87A H87A 126.3 . . ?
C88A C87A C86 107(2) . . ?
C88A C87A H87A 126.3 . . ?
C87A C88A H88A 120.1 . . ?
C87A C88A C89A 120(2) . . ?
C89A C88A H88A 120.1 . . ?
N13 C90A C91 107(2) . . ?
N13 C90A C89A 129(2) . . ?
C89A C90A C91 124(2) . . ?
C142 C141 H141 119.3 . . ?
C140 C141 C142 121(2) . . ?
C140 C141 H141 119.3 . . ?
C143 C148 H148 121.2 . . ?
C143 C148 C147 117.6(16) . . ?
C147 C148 H148 121.2 . . ?
C146 C145 C144 117.7(15) . . ?
C146 C145 H145 121.2 . . ?
C144 C145 H145 121.2 . . ?
C154 C153 H153 117.2 . . ?
C154 C153 C152 126(3) . . ?
C152 C153 H153 117.2 . . ?
C137 C1A H1A 119.9 . . ?
C137 C1A C1D 120.2(12) . . ?
C1D C1A H1A 119.9 . . ?
C139 C1B H1B 119.2 . . ?
C139 C1B C1D 121.6(18) . . ?
C1D C1B H1B 119.2 . . ?
C143 C1C H1C 123.3 . . ?
C1F C1C C143 113.4(17) . . ?
C1F C1C H1C 123.3 . . ?
C86 C87B H87B 115.5 . . ?
C88B C87B C86 129(2) . . ?
C88B C87B H87B 115.5 . . ?
C87B C88B H88B 120.6 . . ?
C87B C88B C89B 119(3) . . ?
C89B C88B H88B 120.6 . . ?
C91 C90B N13 123(2) . . ?
C91 C90B C89B 128(2) . . ?
C89B C90B N13 109.2(19) . . ?
C1A C1D H1D 120.8 . . ?
C1B C1D C1A 118.5(15) . . ?
C1B C1D H1D 120.8 . . ?
C143 C1E H1E 119.0 . . ?
C1I C1E C143 122.1(15) . . ?
C1I C1E H1E 119.0 . . ?
C146 C1F H1F 118.9 . . ?
C1C C1F C146 122.1(18) . . ?
C1C C1F H1F 118.9 . . ?
C154 C1G H1G 121.7 . . ?
C1H C1G C154 117(3) . . ?
C1H C1G H1G 121.7 . . ?
C88A C89A C90A 118(2) . . ?
C88A C89A H89A 120.9 . . ?
C90A C89A H89A 120.9 . . ?
C88B C89B H89B 118.5 . . ?
C90B C89B C88B 123(3) . . ?
C90B C89B H89B 118.5 . . ?
C151 C152 C153 114(3) . . ?
C151 C152 H152 123.2 . . ?
C153 C152 H152 123.2 . . ?
C151 C1H H1H 117.6 . . ?
C1G C1H C151 125(2) . . ?
C1G C1H H1H 117.6 . . ?
C146 C147 C148 123.4(16) . . ?
C146 C147 H147 118.3 . . ?
C148 C147 H147 118.3 . . ?
C146 C1I C1E 117.9(17) . . ?
C146 C1I H1I 121.0 . . ?
C1E C1I H1I 121.0 . . ?

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 C17 N1 -5.2(8) . . . . ?
Y1 O1 C17 C18 173.1(4) . . . . ?
Y1 O2 C10 N5 -28.0(8) . . . . ?
Y1 O2 C10 C11 157.1(4) . . . . ?
Y1 N4 C8 C7 -13.7(7) . . . . ?
Y1 N4 C8 C9 167.5(5) . . . . ?
Y1 N2 N1 C17 5.1(6) . . . . ?
Y1 N2 C2 C3 -10.6(7) . . . . ?
Y1 N2 C2 C1 164.0(4) . . . . ?
Y1 N3 C7 C8 2.2(6) . . . . ?
Y1 N3 C7 C6 176.8(4) . . . . ?
Y1 N3 C3 C4 -176.3(4) . . . . ?
Y1 N3 C3 C2 1.2(7) . . . . ?
Y1 O4 C47 O3 -5.0(6) . . . . ?
Y1 O4 C47 O5 -172.8(5) . . . . ?
Y1 O3 C47 Y2 -176.3(2) . . . . ?
Y1 O3 C47 O4 4.7(6) . . . . ?
Y1 O3 C47 O5 172.9(5) . . . . ?
Y2 O6 C40 N6 -7.7(9) . . . . ?
Y2 O6 C40 C41 174.1(4) . . . . ?
Y2 N7 N6 C40 10.6(6) . . . . ?
Y2 N7 C25 C26 -9.4(7) . . . . ?
Y2 N7 C25 C24 172.3(5) . . . . ?
Y2 O3 C47 Y1 176.3(2) . . . . ?
Y2 O3 C47 O4 -179.0(5) . . . . ?
Y2 O3 C47 O5 -10.8(6) . . . . ?
Y2 O7 C33 N10 13.7(9) . . . . ?
Y2 O7 C33 C34 -166.5(4) . . . . ?
Y2 N8 C26 C25 -9.4(7) . . . . ?
Y2 N8 C26 C27 167.3(5) . . . . ?
Y2 N8 C30 C31 6.6(7) . . . . ?
Y2 N8 C30 C29 -168.4(5) . . . . ?
Y2 O5 C47 O4 178.8(5) . . . . ?
Y2 O5 C47 O3 11.2(6) . . . . ?
Y2 N9 N10 C33 -12.6(6) . . . . ?
Y2 N9 C31 C30 8.6(7) . . . . ?
Y2 N9 C31 C32 -174.5(5) . . . . ?
Y4 O16 C117 N20 -7.6(9) . . . . ?
Y4 O16 C117 C118 171.7(5) . . . . ?
Y4 O15 C124 N16 -27.7(9) . . . . ?
Y4 O15 C124 C125 157.1(4) . . . . ?
Y4 O12 C107 Y3 -168.6(3) . . . . ?
Y4 O12 C107 O14 12.3(7) . . . . ?
Y4 O12 C107 O13 -177.7(7) . . . . ?
Y4 N17 C109 C110 -13.8(7) . . . . ?
Y4 N17 C109 C108 170.8(5) . . . . ?
Y4 N19 N20 C117 6.7(7) . . . . ?
Y4 N19 C115 C114 -6.5(9) . . . . ?
Y4 N19 C115 C116 167.3(6) . . . . ?
Y4 N18 C110 C109 1.7(7) . . . . ?
Y4 N18 C110 C111 178.2(5) . . . . ?
Y4 N18 C114 C115 -2.8(8) . . . . ?
Y4 N18 C114 C113 -177.8(5) . . . . ?
Y4 O14 C107 O12 -13.3(7) . . . . ?
Y4 O14 C107 O13 177.0(7) . . . . ?
Y3 O10 C100 N11 17.4(9) . . . . ?
Y3 O10 C100 C101 -165.0(4) . . . . ?
Y3 O12 C107 Y4 168.6(3) . . . . ?
Y3 O12 C107 O14 -179.1(6) . . . . ?
Y3 O12 C107 O13 -9.1(7) . . . . ?
Y3 O11 C93 N15 -2.3(11) . . . . ?
Y3 O11 C93 C94 178.8(5) . . . . ?
Y3 N12 C85 C86 20.6(7) . . . . ?
Y3 N12 C85 C84 -161.4(6) . . . . ?
Y3 N13 C86 C85 -10.3(9) . . . . ?
Y3 N13 C86 C87A 167.4(15) . . . . ?
Y3 N13 C86 C87B 174.7(13) . . . . ?
Y3 N13 C90A C91 10(3) . . . . ?
Y3 N13 C90A C89A -173.7(19) . . . . ?
Y3 N13 C90B C91 -5(3) . . . . ?
Y3 N13 C90B C89B -178.0(16) . . . . ?
Y3 N14 N15 C93 -8.3(8) . . . . ?
Y3 N14 C91 C92 -171.4(9) . . . . ?
Y3 N14 C91 C90A 12.2(15) . . . . ?
Y3 N14 C91 C90B 6.1(19) . . . . ?
P1 C48 C49 C50 -175.9(5) . . . . ?
P1 C48 C53 C52 176.8(4) . . . . ?
P1 C60 C61 C62 177.5(5) . . . . ?
P1 C54 C55 C56 -177.5(5) . . . . ?
P2 C72 C73 C74 -174.5(5) . . . . ?
P2 C72 C77 C76 174.7(6) . . . . ?
P2 C66 C67 C68 -178.6(6) . . . . ?
P2 C78 C79 C80 178.8(7) . . . . ?
P4 C161 C162 C163 -179.1(6) . . . . ?
P4 C155 C156 C157 178.9(6) . . . . ?
P4 C149 C150 C151 -179.2(7) . . . . ?
P4 C149 C154 C153 167.2(13) . . . . ?
P4 C149 C154 C1G -170.3(12) . . . . ?
P3 C131 C132 C133 -173.9(5) . . . . ?
P3 C131 C136 C135 172.4(5) . . . . ?
P3 C143 C144 C145 -179.2(13) . . . . ?
P3 C143 C148 C147 176.4(12) . . . . ?
P3 C143 C1C C1F -178.9(16) . . . . ?
P3 C143 C1E C1I 172.5(14) . . . . ?
P3 C137 C138 C139 -178.8(6) . . . . ?
P3 C137 C142 C141 176.5(14) . . . . ?
P3 C137 C1A C1D -177.5(13) . . . . ?
O1 C17 C18 C23 -172.7(6) . . . . ?
O1 C17 C18 C19 3.8(8) . . . . ?
O8 P1 C48 C49 52.7(5) . . . . ?
O8 P1 C48 C53 -123.9(5) . . . . ?
O8 P1 C60 C65 15.0(5) . . . . ?
O8 P1 C60 C61 -162.8(5) . . . . ?
O8 P1 C54 C59 53.4(5) . . . . ?
O8 P1 C54 C55 -128.0(5) . . . . ?
O9 P2 C72 C73 122.5(5) . . . . ?
O9 P2 C72 C77 -51.8(6) . . . . ?
O9 P2 C66 C71 160.7(5) . . . . ?
O9 P2 C66 C67 -20.2(6) . . . . ?
O9 P2 C78 C83 140.9(6) . . . . ?
O9 P2 C78 C79 -38.6(7) . . . . ?
N5 N4 C8 C7 174.7(4) . . . . ?
N5 N4 C8 C9 -4.1(8) . . . . ?
N5 C10 C11 C12 17.8(8) . . . . ?
N5 C10 C11 C16 -161.7(6) . . . . ?
O18 P4 C161 C166 53.7(6) . . . . ?
O18 P4 C161 C162 -128.0(6) . . . . ?
O18 P4 C155 C160 16.6(6) . . . . ?
O18 P4 C155 C156 -162.1(6) . . . . ?
O18 P4 C149 C150 47.8(7) . . . . ?
O18 P4 C149 C154 -133.0(7) . . . . ?
O2 C10 C11 C12 -166.8(6) . . . . ?
O2 C10 C11 C16 13.7(9) . . . . ?
N4 N5 C10 O2 8.2(8) . . . . ?
N4 N5 C10 C11 -176.8(5) . . . . ?
N4 C8 C7 N3 7.2(7) . . . . ?
N4 C8 C7 C6 -167.4(5) . . . . ?
O17 P3 C131 C132 -30.8(6) . . . . ?
O17 P3 C131 C136 156.0(5) . . . . ?
O17 P3 C143 C144 147.2(11) . . . . ?
O17 P3 C143 C148 -63.2(11) . . . . ?
O17 P3 C143 C1C 97.9(12) . . . . ?
O17 P3 C143 C1E -29.5(10) . . . . ?
O17 P3 C137 C138 152.8(7) . . . . ?
O17 P3 C137 C142 7.7(9) . . . . ?
O17 P3 C137 C1A -48.3(10) . . . . ?
N2 N1 C17 O1 -0.3(8) . . . . ?
N2 N1 C17 C18 -178.6(5) . . . . ?
N3 C7 C6 C5 0.1(9) . . . . ?
N3 C3 C4 C5 -1.0(9) . . . . ?
N3 C3 C2 N2 5.9(8) . . . . ?
N3 C3 C2 C1 -168.8(5) . . . . ?
N7 N6 C40 O6 -2.6(8) . . . . ?
N7 N6 C40 C41 175.6(5) . . . . ?
N7 C25 C26 N8 12.2(8) . . . . ?
N7 C25 C26 C27 -164.4(6) . . . . ?
O12 C107 O13 Y3 9.6(8) . . . . ?
N1 N2 C2 C3 -177.0(5) . . . . ?
N1 N2 C2 C1 -2.5(9) . . . . ?
N1 C17 C18 C23 5.8(9) . . . . ?
N1 C17 C18 C19 -177.7(6) . . . . ?
N16 N17 C109 C110 176.7(5) . . . . ?
N16 N17 C109 C108 1.3(9) . . . . ?
N6 N7 C25 C26 173.6(5) . . . . ?
N6 N7 C25 C24 -4.7(9) . . . . ?
N17 N16 C124 O15 6.7(9) . . . . ?
N17 N16 C124 C125 -178.1(5) . . . . ?
N17 C109 C110 N18 7.5(8) . . . . ?
N17 C109 C110 C111 -169.0(6) . . . . ?
O7 C33 C34 C39 -2.0(10) . . . . ?
O7 C33 C34 C35 178.9(6) . . . . ?
N11 N12 C85 C86 -174.7(5) . . . . ?
N11 N12 C85 C84 3.3(10) . . . . ?
N19 N20 C117 O16 0.1(10) . . . . ?
N19 N20 C117 C118 -179.1(6) . . . . ?
N8 C26 C27 C28 0.9(10) . . . . ?
N8 C30 C31 N9 -9.8(9) . . . . ?
N8 C30 C31 C32 173.2(6) . . . . ?
N8 C30 C29 C28 1.3(10) . . . . ?
N12 N11 C100 O10 -0.6(9) . . . . ?
N12 N11 C100 C101 -178.3(5) . . . . ?
N12 C85 C86 N13 -6.3(9) . . . . ?
N12 C85 C86 C87A 175.4(11) . . . . ?
N12 C85 C86 C87B 167.3(18) . . . . ?
C12 C11 C16 C15 1.7(9) . . . . ?
C12 C13 C14 C15 0.5(10) . . . . ?
N9 N10 C33 O7 -0.2(9) . . . . ?
N9 N10 C33 C34 180.0(5) . . . . ?
N18 C110 C111 C112 0.2(10) . . . . ?
N18 C114 C115 N19 6.0(9) . . . . ?
N18 C114 C115 C116 -167.9(7) . . . . ?
N18 C114 C113 C112 -1.0(11) . . . . ?
N20 N19 C115 C114 -176.4(6) . . . . ?
N20 N19 C115 C116 -2.6(11) . . . . ?
C10 N5 N4 Y1 15.5(5) . . . . ?
C10 N5 N4 C8 -172.5(5) . . . . ?
C10 C11 C16 C15 -178.8(6) . . . . ?
C11 C12 C13 C14 -0.8(10) . . . . ?
O14 C107 O13 Y3 179.0(7) . . . . ?
C48 P1 C60 C65 -106.7(5) . . . . ?
C48 P1 C60 C61 75.5(5) . . . . ?
C48 P1 C54 C59 176.0(5) . . . . ?
C48 P1 C54 C55 -5.4(6) . . . . ?
C48 C49 C50 C51 -1.3(9) . . . . ?
C48 C53 C52 C51 -0.7(9) . . . . ?
C125 C126 C127 C128 -1.2(10) . . . . ?
C17 C18 C23 C22 177.3(6) . . . . ?
C17 C18 C19 C20 -176.7(6) . . . . ?
C18 C23 C22 C21 -1.2(11) . . . . ?
C18 C19 C20 C21 -0.2(10) . . . . ?
C8 C7 C6 C5 174.4(5) . . . . ?
N10 N9 C31 C30 -174.4(5) . . . . ?
N10 N9 C31 C32 2.5(9) . . . . ?
N10 C33 C34 C39 177.8(6) . . . . ?
N10 C33 C34 C35 -1.2(10) . . . . ?
C101 C106 C105 C104 -0.3(10) . . . . ?
C101 C102 C103 C104 0.8(11) . . . . ?
C59 C54 C55 C56 1.1(9) . . . . ?
C59 C58 C57 C56 1.4(10) . . . . ?
C124 N16 N17 Y4 17.6(6) . . . . ?
C124 N16 N17 C109 -172.3(6) . . . . ?
C124 C125 C126 C127 179.6(6) . . . . ?
C124 C125 C130 C129 -178.5(6) . . . . ?
C65 C60 C61 C62 -0.2(9) . . . . ?
C65 C64 C63 C62 -1.1(10) . . . . ?
C7 N3 C3 C4 0.0(8) . . . . ?
C7 N3 C3 C2 177.5(5) . . . . ?
C7 C6 C5 C4 -1.1(9) . . . . ?
C60 P1 C48 C49 173.5(4) . . . . ?
C60 P1 C48 C53 -3.1(6) . . . . ?
C60 P1 C54 C59 -65.9(5) . . . . ?
C60 P1 C54 C55 112.7(5) . . . . ?
C60 C65 C64 C63 0.7(9) . . . . ?
C60 C61 C62 C63 -0.1(10) . . . . ?
C54 P1 C48 C49 -70.8(5) . . . . ?
C54 P1 C48 C53 112.6(5) . . . . ?
C54 P1 C60 C65 136.2(5) . . . . ?
C54 P1 C60 C61 -41.6(6) . . . . ?
C54 C59 C58 C57 -1.6(9) . . . . ?
C54 C55 C56 C57 -1.3(10) . . . . ?
C3 N3 C7 C8 -174.2(5) . . . . ?
C3 N3 C7 C6 0.5(8) . . . . ?
C3 C4 C5 C6 1.5(9) . . . . ?
C4 C3 C2 N2 -176.6(6) . . . . ?
C4 C3 C2 C1 8.7(9) . . . . ?
N13 C86 C87A C88A 7(3) . . . . ?
N13 C86 C87B C88B 0(4) . . . . ?
N13 C90A C89A C88A 7(5) . . . . ?
N13 C90B C89B C88B 6(4) . . . . ?
C13 C12 C11 C10 -179.8(6) . . . . ?
C13 C12 C11 C16 -0.3(9) . . . . ?
C58 C59 C54 P1 179.0(5) . . . . ?
C58 C59 C54 C55 0.4(9) . . . . ?
C58 C57 C56 C55 0.0(10) . . . . ?
C16 C15 C14 C13 0.9(10) . . . . ?
C109 C110 C111 C112 176.6(7) . . . . ?
C126 C125 C124 O15 10.3(9) . . . . ?
C126 C125 C124 N16 -165.4(6) . . . . ?
C126 C125 C130 C129 0.0(10) . . . . ?
C2 N2 N1 C17 172.2(5) . . . . ?
C2 C3 C4 C5 -178.4(6) . . . . ?
C41 C42 C43 C44 0.7(11) . . . . ?
C41 C46 C45 C44 -1.5(11) . . . . ?
C131 P3 C143 C144 -89.1(11) . . . . ?
C131 P3 C143 C148 60.6(11) . . . . ?
C131 P3 C143 C1C -138.4(12) . . . . ?
C131 P3 C143 C1E 94.2(9) . . . . ?
C131 P3 C137 C138 31.3(8) . . . . ?
C131 P3 C137 C142 -113.8(8) . . . . ?
C131 P3 C137 C1A -169.8(9) . . . . ?
C131 C132 C133 C134 1.8(9) . . . . ?
C131 C136 C135 C134 0.1(9) . . . . ?
C14 C15 C16 C11 -2.0(10) . . . . ?
C64 C65 C60 P1 -177.9(5) . . . . ?
C64 C65 C60 C61 -0.1(9) . . . . ?
C64 C63 C62 C61 0.8(10) . . . . ?
C49 C48 C53 C52 0.2(8) . . . . ?
C23 C18 C19 C20 0.0(9) . . . . ?
C19 C18 C23 C22 0.7(10) . . . . ?
C19 C20 C21 C22 -0.3(11) . . . . ?
C75 C74 C73 C72 0.5(9) . . . . ?
C72 P2 O9 Y2 -25.3(14) . . . . ?
C72 P2 C66 C71 -77.1(6) . . . . ?
C72 P2 C66 C67 102.1(6) . . . . ?
C72 P2 C78 C83 18.4(7) . . . . ?
C72 P2 C78 C79 -161.1(6) . . . . ?
C72 C77 C76 C75 -0.2(11) . . . . ?
C20 C21 C22 C23 1.0(11) . . . . ?
C74 C75 C76 C77 0.5(11) . . . . ?
C9 C8 C7 N3 -173.9(5) . . . . ?
C9 C8 C7 C6 11.4(8) . . . . ?
C53 C48 C49 C50 0.7(9) . . . . ?
C40 C41 C42 C43 179.4(6) . . . . ?
C40 C41 C46 C45 -179.0(6) . . . . ?
C73 C72 C77 C76 0.1(10) . . . . ?
N14 N15 C93 O11 7.0(11) . . . . ?
N14 N15 C93 C94 -174.1(6) . . . . ?
N14 C91 C90A N13 -14(2) . . . . ?
N14 C91 C90A C89A 170(2) . . . . ?
N14 C91 C90B N13 -1(3) . . . . ?
N14 C91 C90B C89B 171(2) . . . . ?
C25 N7 N6 C40 -172.2(5) . . . . ?
C25 C26 C27 C28 177.4(6) . . . . ?
C165 C166 C161 P4 -179.4(5) . . . . ?
C165 C166 C161 C162 2.2(10) . . . . ?
C165 C164 C163 C162 0.8(11) . . . . ?
C118 C123 C122 C121 2.0(13) . . . . ?
C118 C119 C120 C121 0.5(16) . . . . ?
C71 C66 C67 C68 0.6(11) . . . . ?
C71 C70 C69 C68 0.3(11) . . . . ?
N15 N14 C91 C92 1.2(14) . . . . ?
N15 N14 C91 C90A -175.2(12) . . . . ?
N15 N14 C91 C90B 178.6(16) . . . . ?
C50 C51 C52 C53 0.1(9) . . . . ?
C42 C41 C40 O6 31.5(8) . . . . ?
C42 C41 C40 N6 -146.8(6) . . . . ?
C42 C41 C46 C45 1.5(10) . . . . ?
C42 C43 C44 C45 -0.7(11) . . . . ?
C129 C128 C127 C126 0.3(10) . . . . ?
C166 C165 C164 C163 0.6(10) . . . . ?
C166 C161 C162 C163 -0.8(10) . . . . ?
C160 C159 C158 C157 -0.2(11) . . . . ?
C160 C155 C156 C157 0.3(11) . . . . ?
C132 C131 C136 C135 -0.5(9) . . . . ?
C106 C101 C100 O10 172.1(6) . . . . ?
C106 C101 C100 N11 -10.0(9) . . . . ?
C106 C101 C102 C103 -2.1(10) . . . . ?
C106 C105 C104 C103 -1.1(11) . . . . ?
C128 C129 C130 C125 -0.8(10) . . . . ?
C159 C160 C155 P4 -179.0(5) . . . . ?
C159 C160 C155 C156 -0.2(10) . . . . ?
C159 C158 C157 C156 0.3(12) . . . . ?
C130 C125 C124 O15 -171.2(6) . . . . ?
C130 C125 C124 N16 13.1(9) . . . . ?
C130 C125 C126 C127 1.0(10) . . . . ?
C130 C129 C128 C127 0.6(10) . . . . ?
C66 P2 O9 Y2 94.5(13) . . . . ?
C66 P2 C72 C73 0.6(6) . . . . ?
C66 P2 C72 C77 -173.7(5) . . . . ?
C66 P2 C78 C83 -97.7(6) . . . . ?
C66 P2 C78 C79 82.7(6) . . . . ?
C66 C71 C70 C69 1.5(10) . . . . ?
C66 C67 C68 C69 1.2(12) . . . . ?
C110 N18 C114 C115 175.7(6) . . . . ?
C110 N18 C114 C113 0.7(10) . . . . ?
C110 C111 C112 C113 -0.5(12) . . . . ?
C26 N8 C30 C31 175.3(5) . . . . ?
C26 N8 C30 C29 0.3(9) . . . . ?
C30 N8 C26 C25 -178.0(5) . . . . ?
C30 N8 C26 C27 -1.4(9) . . . . ?
C161 P4 C155 C160 138.3(5) . . . . ?
C161 P4 C155 C156 -40.4(7) . . . . ?
C161 P4 C149 C150 -75.0(7) . . . . ?
C161 P4 C149 C154 104.2(7) . . . . ?
C161 C162 C163 C164 -0.6(11) . . . . ?
C83 C78 C79 C80 -0.8(12) . . . . ?
C83 C82 C81 C80 0.3(13) . . . . ?
C155 P4 C161 C166 -66.7(6) . . . . ?
C155 P4 C161 C162 111.6(6) . . . . ?
C155 P4 C149 C150 169.0(6) . . . . ?
C155 P4 C149 C154 -11.8(8) . . . . ?
C155 C160 C159 C158 0.2(10) . . . . ?
C100 N11 N12 Y3 -15.6(6) . . . . ?
C100 N11 N12 C85 179.1(6) . . . . ?
C100 C101 C106 C105 -177.4(6) . . . . ?
C100 C101 C102 C103 177.1(6) . . . . ?
C136 C131 C132 C133 -0.4(9) . . . . ?
C136 C135 C134 C133 1.2(10) . . . . ?
C31 N9 N10 C33 170.3(6) . . . . ?
C31 C30 C29 C28 -173.5(6) . . . . ?
C135 C134 C133 C132 -2.2(10) . . . . ?
C77 C72 C73 C74 -0.3(9) . . . . ?
C139 C140 C141 C142 -12(4) . . . . ?
C139 C1B C1D C1A 8(3) . . . . ?
C27 C28 C29 C30 -1.7(11) . . . . ?
C24 C25 C26 N8 -169.5(6) . . . . ?
C24 C25 C26 C27 13.9(10) . . . . ?
C117 C118 C123 C122 -179.5(7) . . . . ?
C117 C118 C119 C120 178.2(9) . . . . ?
C78 P2 O9 Y2 -146.2(13) . . . . ?
C78 P2 C72 C73 -115.8(5) . . . . ?
C78 P2 C72 C77 69.9(6) . . . . ?
C78 P2 C66 C71 39.9(6) . . . . ?
C78 P2 C66 C67 -140.9(5) . . . . ?
C78 C83 C82 C81 -0.3(11) . . . . ?
C78 C79 C80 C81 0.9(14) . . . . ?
C52 C51 C50 C49 0.9(9) . . . . ?
C102 C101 C106 C105 1.8(10) . . . . ?
C102 C101 C100 O10 -7.1(9) . . . . ?
C102 C101 C100 N11 170.8(6) . . . . ?
C143 P3 C131 C132 -153.9(5) . . . . ?
C143 P3 C131 C136 32.9(6) . . . . ?
C143 P3 C137 C138 -84.8(8) . . . . ?
C143 P3 C137 C142 130.1(8) . . . . ?
C143 P3 C137 C1A 74.0(10) . . . . ?
C143 C144 C145 C146 8(3) . . . . ?
C143 C148 C147 C146 -5(3) . . . . ?
C143 C1C C1F C146 10(3) . . . . ?
C143 C1E C1I C146 5(3) . . . . ?
C164 C165 C166 C161 -2.1(10) . . . . ?
C33 C34 C39 C38 -179.4(7) . . . . ?
C33 C34 C35 C36 178.6(7) . . . . ?
C46 C41 C40 O6 -147.9(6) . . . . ?
C46 C41 C40 N6 33.7(9) . . . . ?
C46 C41 C42 C43 -1.1(10) . . . . ?
C46 C45 C44 C43 1.1(11) . . . . ?
C94 C99 C98 C97 -0.4(15) . . . . ?
C94 C95 C96 C97 -0.4(16) . . . . ?
C82 C83 C78 P2 -179.0(5) . . . . ?
C82 C83 C78 C79 0.5(11) . . . . ?
C82 C81 C80 C79 -0.6(15) . . . . ?
C137 P3 C131 C132 90.8(5) . . . . ?
C137 P3 C131 C136 -82.4(6) . . . . ?
C137 P3 C143 C144 24.1(11) . . . . ?
C137 P3 C143 C148 173.8(10) . . . . ?
C137 P3 C143 C1C -25.2(12) . . . . ?
C137 P3 C143 C1E -152.6(9) . . . . ?
C137 C142 C141 C140 -5(3) . . . . ?
C137 C1A C1D C1B 3(3) . . . . ?
C158 C157 C156 C155 -0.3(12) . . . . ?
C105 C104 C103 C102 0.8(11) . . . . ?
C70 C71 C66 P2 177.2(5) . . . . ?
C70 C71 C66 C67 -2.0(10) . . . . ?
C70 C69 C68 C67 -1.6(12) . . . . ?
C114 N18 C110 C109 -176.8(6) . . . . ?
C114 N18 C110 C111 -0.4(10) . . . . ?
C114 C113 C112 C111 0.8(12) . . . . ?
C29 C30 C31 N9 165.0(6) . . . . ?
C29 C30 C31 C32 -11.9(10) . . . . ?
C29 C28 C27 C26 0.6(11) . . . . ?
C108 C109 C110 N18 -176.9(6) . . . . ?
C108 C109 C110 C111 6.6(10) . . . . ?
C76 C75 C74 C73 -0.6(10) . . . . ?
C149 P4 C161 C166 175.9(5) . . . . ?
C149 P4 C161 C162 -5.8(7) . . . . ?
C149 P4 C155 C160 -105.3(6) . . . . ?
C149 P4 C155 C156 76.0(7) . . . . ?
C149 C150 C151 C152 10(2) . . . . ?
C149 C150 C151 C1H -5.8(16) . . . . ?
C149 C154 C153 C152 19(3) . . . . ?
C149 C154 C1G C1H -14(3) . . . . ?
C85 C86 C87A C88A -174.9(17) . . . . ?
C85 C86 C87B C88B -174(2) . . . . ?
C138 C139 C140 C141 7(3) . . . . ?
C138 C139 C1B C1D -4(2) . . . . ?
C138 C137 C142 C141 27.0(19) . . . . ?
C138 C137 C1A C1D -17(2) . . . . ?
C115 N19 N20 C117 177.1(6) . . . . ?
C115 C114 C113 C112 -175.6(7) . . . . ?
C34 C39 C38 C37 1.5(11) . . . . ?
C34 C35 C36 C37 0.1(12) . . . . ?
C123 C118 C117 O16 17.8(10) . . . . ?
C123 C118 C117 N20 -162.9(7) . . . . ?
C123 C118 C119 C120 0.1(14) . . . . ?
C39 C34 C35 C36 -0.5(11) . . . . ?
C113 C114 C115 N19 -179.3(7) . . . . ?
C113 C114 C115 C116 6.8(12) . . . . ?
C86 N13 C90A C91 -179.4(11) . . . . ?
C86 N13 C90A C89A -4(3) . . . . ?
C86 N13 C90B C91 173.8(15) . . . . ?
C86 N13 C90B C89B 0(3) . . . . ?
C86 C87A C88A C89A -3(4) . . . . ?
C86 C87B C88B C89B 6(5) . . . . ?
C35 C34 C39 C38 -0.4(11) . . . . ?
C119 C118 C117 O16 -160.3(8) . . . . ?
C119 C118 C117 N20 19.0(11) . . . . ?
C119 C118 C123 C122 -1.3(12) . . . . ?
C36 C37 C38 C39 -1.9(12) . . . . ?
C122 C121 C120 C119 0.2(16) . . . . ?
C93 C94 C99 C98 -178.6(8) . . . . ?
C93 C94 C95 C96 179.0(9) . . . . ?
C99 C94 C93 O11 6.5(12) . . . . ?
C99 C94 C93 N15 -172.4(8) . . . . ?
C99 C94 C95 C96 -1.1(14) . . . . ?
C99 C98 C97 C96 -1.1(17) . . . . ?
C95 C94 C93 O11 -173.6(8) . . . . ?
C95 C94 C93 N15 7.5(12) . . . . ?
C95 C94 C99 C98 1.5(14) . . . . ?
C98 C97 C96 C95 1.5(17) . . . . ?
C38 C37 C36 C35 1.1(13) . . . . ?
C150 C149 C154 C153 -13.7(16) . . . . ?
C150 C149 C154 C1G 8.8(17) . . . . ?
C150 C151 C152 C153 -5(3) . . . . ?
C150 C151 C1H C1G 0(3) . . . . ?
C91 N14 N15 C93 178.9(8) . . . . ?
C91 C90A C89A C88A -178(2) . . . . ?
C91 C90B C89B C88B -167(3) . . . . ?
C120 C121 C122 C123 -1.4(14) . . . . ?
C84 C85 C86 N13 175.6(7) . . . . ?
C84 C85 C86 C87A -2.7(13) . . . . ?
C84 C85 C86 C87B -11(2) . . . . ?
C154 C149 C150 C151 1.6(13) . . . . ?
C154 C153 C152 C151 -11(4) . . . . ?
C154 C1G C1H C151 9(4) . . . . ?
C92 C91 C90A N13 169.7(14) . . . . ?
C92 C91 C90A C89A -6(3) . . . . ?
C92 C91 C90B N13 177.0(16) . . . . ?
C92 C91 C90B C89B -11(3) . . . . ?
C142 C137 C138 C139 -32.6(12) . . . . ?
C144 C143 C148 C147 -29(2) . . . . ?
C140 C139 C138 C137 17.4(18) . . . . ?
C87A C88A C89A C90A -2(4) . . . . ?
C90A N13 C86 C85 178.3(15) . . . . ?
C90A N13 C86 C87A -4(2) . . . . ?
C148 C143 C144 C145 30(2) . . . . ?
C145 C146 C147 C148 41(2) . . . . ?
C1A C137 C138 C139 21.8(14) . . . . ?
C1B C139 C138 C137 -12.1(15) . . . . ?
C1C C143 C1E C1I 41(2) . . . . ?
C87B C88B C89B C90B -10(5) . . . . ?
C90B N13 C86 C85 171.6(14) . . . . ?
C90B N13 C86 C87B -3(2) . . . . ?
C1E C143 C1C C1F -44(2) . . . . ?
C1F C146 C1I C1E -43(2) . . . . ?
C147 C146 C145 C144 -40(2) . . . . ?
C1I C146 C1F C1C 37(3) . . . . ?

_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 -0.271 0.101 0.250 100.5 40.1 ?
2 -0.058 0.373 0.098 15.9 0.0 ?
3 -0.205 0.384 0.693 61.2 24.2 ?
4 0.058 0.627 0.902 15.9 0.3 ?
5 0.205 0.616 0.307 61.2 25.1 ?
6 0.271 0.899 0.750 100.5 39.6 ?
7 0.335 0.428 0.911 80.5 27.7 ?
8 0.665 0.572 0.089 80.5 28.1 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
