# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_pr
_database_code_depnum_ccdc_archive 'CCDC 2076426'
loop_
_audit_author_name
_audit_author_address
Qian.Li
;Shenyang University of Chemical Technology
China
;
_audit_update_record             
;
2021-04-09 deposited with the CCDC.	2021-10-04 downloaded from the CCDC.
;
_audit_creation_date             2019-06-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C144 H106 N8 O25 Pr4 S6, H2 O, C12 H8 N2'
_chemical_formula_sum            'C156 H116 N10 O26 Pr4 S6'
_chemical_formula_weight         3302.58
_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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pr Pr -2.4164 10.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.6366(2)
_cell_length_b                   22.1801(3)
_cell_length_c                   29.5908(3)
_cell_angle_alpha                70.7540(10)
_cell_angle_beta                 89.2320(10)
_cell_angle_gamma                80.4290(10)
_cell_volume                     7103.17(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    30358
_cell_measurement_temperature    296.8(7)
_cell_measurement_theta_max      73.9270
_cell_measurement_theta_min      3.8140
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    11.779
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.51521
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.544
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3324
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0635
_diffrn_reflns_av_unetI/netI     0.0664
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            79542
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.574
_diffrn_reflns_theta_min         3.057
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      296.8(7)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.9944
_diffrn_measured_fraction_theta_max 0.9617
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     28.00  71.00   0.50    2.50    --    0.00  57.00 -30.00   86
  2  ω    -89.00  31.00   0.50    2.50    --    0.00 -38.00  90.00  240
  3  ω     38.00  66.00   0.50    2.50    --    0.00  57.00   0.00   56
  4  ω    -29.00   9.00   0.50    2.50    --    0.00  57.00 -30.00   76
  5  ω    -29.00  87.00   0.50    2.50    --    0.00  38.00  90.00  232
  6  ω     71.00 150.00   0.50   22.00    --   95.80  30.00-150.00  158
  7  ω     19.00  68.00   0.50   22.00    --   95.80 -77.00  90.00   98
  8  ω     12.00 117.00   0.50   22.00    --   95.80 -61.00 120.00  210
  9  ω     91.00 123.00   0.50   22.00    --   95.80 -82.00-180.00   64
 10  ω    101.00 126.00   0.50   22.00    --   95.80 -45.00  60.00   50
 11  ω     72.00 162.00   0.50   22.00    --   95.80  45.00 -90.00  180
 12  ω      8.00  71.00   0.50   22.00    --   95.80 -30.00 -60.00  126
 13  ω     75.00 116.00   0.50   22.00    --   95.80 -30.00 -60.00   82
 14  ω     57.00 132.00   0.50   22.00    --   95.80 -82.00   0.00  150
 15  ω     59.00 102.00   0.50   22.00    --   95.80 -82.00  60.00   86
 16  ω     36.00 130.00   0.50   22.00    --   95.80 -82.00 120.00  188
 17  ω     37.00 133.00   0.50   22.00    --   95.80 -82.00 -90.00  192
 18  ω     13.00  39.00   0.50   22.00    --   95.80 -45.00  60.00   52
 19  ω      8.00 126.00   0.50   22.00    --   95.80 -45.00 -60.00  236
 20  ω     72.00  98.00   0.50   22.00    --   95.80 -82.00-120.00   52
 21  ω      8.00  73.00   0.50   22.00    --   95.80 -77.00 -60.00  130
 22  ω     71.00 181.00   0.50   22.00    --   95.80  45.00-120.00  220
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0421545000
_diffrn_orient_matrix_UB_12      0.0511836000
_diffrn_orient_matrix_UB_13      0.0174281000
_diffrn_orient_matrix_UB_21      -0.0204802000
_diffrn_orient_matrix_UB_22      -0.0396255000
_diffrn_orient_matrix_UB_23      0.0521106000
_diffrn_orient_matrix_UB_31      0.1259538000
_diffrn_orient_matrix_UB_32      -0.0372328000
_diffrn_orient_matrix_UB_33      0.0052593000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                20660
_reflns_number_total             28000
_reflns_odcompleteness_completeness 99.44
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         2.283
_refine_diff_density_min         -2.275
_refine_diff_density_rms         0.124
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1837
_refine_ls_number_reflns         28000
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0809
_refine_ls_R_factor_gt           0.0630
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1199P)²+1.9771P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1825
_refine_ls_wR_factor_ref         0.1963
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 C65-S6 \\sim S6-C64
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
S6: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(S6) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(S1A) = Uanis(S1)
4. Others
 Sof(H21c)=Sof(H21d)=Sof(H20c)=Sof(H20d)=Sof(S1)=1-FVAR(1)
 Sof(S1A)=Sof(H21a)=Sof(H21b)=Sof(H20a)=Sof(H20b)=FVAR(1)
 Sof(H04c)=Sof(H04d)=Sof(H79c)=Sof(H79d)=Sof(S3A)=1-FVAR(2)
 Sof(S3)=Sof(H04a)=Sof(H04b)=Sof(H79a)=Sof(H79b)=FVAR(2)
5.a Free rotating group:
 O25(H25a,H25b)
5.b Rotating group:
 O15(H26a,H26b)
5.c Secondary CH2 refined with riding coordinates:
 C36(H36a,H36b), C37(H37a,H37b), C95(H95a,H95b), C21(H21a,H21b), C21(H21c,
 H21d), C04T(H04a,H04b), C04T(H04c,H04d), C20(H20a,H20b), C20(H20c,H20d),
 C94(H94a,H94b), C65(H65a,H65b), C147(H14a,H14b), C79(H79a,H79b), C79(H79c,
 H79d), C64(H64a,H64b), C146(H14c,H14d)
5.d Aromatic/amide H refined with riding coordinates:
 C100(H100), C89(H89), C138(H138), C35(H35), C101(H101), C127(H127), C78(H78),
 C26(H26), C34(H34), C45(H45), C59(H59), C42(H42), C137(H137), C82(H82),
 C74(H74), C31(H31), C54(H54), C15(H15), C93(H93), C32(H32), C153(H153),
 C136(H136), C56(H56), C27(H27), C129(H129), C141(H141), C24(H24), C97(H97),
 C12(H12), C90(H90), C81(H81), C84(H84), C47(H47), C142(H142), C16(H16),
 C63(H63), C92(H92), C132(H132), C19(H19), C55(H55), C39(H39), C98(H98),
 C43(H43), C40(H40), C85(H85), C145(H145), C112(H112), C62(H62), C152(H152),
 C23(H23), C18(H18), C125(H125), C6(H6), C128(H128), C51(H51), C108(H108),
 C77(H77), C115(H115), C70(H70), C117(H117), C10(H10), C1(H1), C109(H109),
 C120(H120), C50(H50), C133(H133), C75(H75), C60(H60), C150(H150), C124(H124),
 C46(H46), C11(H11), C67(H67), C116(H116), C149(H149), C2(H2), C121(H121),
 C71(H71), C68(H68), C114(H114), C126(H126), C3(H3), C144(H144), C103(H103),
 C7(H7), C105(H105), C113(H113), C104(H104)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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
Pr4 Pr 0.67024(3) -0.06777(2) 0.70717(2) 0.04086(10) Uani 1 1 d . . . . .
Pr2 Pr 0.17408(3) 0.41371(2) 0.20115(2) 0.04142(10) Uani 1 1 d . . . . .
Pr3 Pr 0.84570(3) 0.05973(2) 0.76108(2) 0.04579(10) Uani 1 1 d . . . . .
Pr1 Pr 0.35048(3) 0.53023(2) 0.25871(2) 0.04559(10) Uani 1 1 d . . . . .
S2 S -0.26005(19) 0.80865(11) 0.03056(8) 0.0773(6) Uani 1 1 d . . . . .
S5 S 0.2448(2) 0.31152(14) 0.51226(10) 0.0989(9) Uani 1 1 d . . . . .
S4 S 0.3987(2) -0.09754(14) 1.03392(8) 0.0914(7) Uani 1 1 d . . . . .
S3 S 0.8350(3) 0.19345(16) 0.42379(11) 0.0903(13) Uani 0.793(7) 1 d . . P A 1
S1A S 0.3399(3) 0.71321(18) -0.06945(12) 0.0913(10) Uani 0.733(4) 1 d . . P B 1
S6 S -0.2808(4) 0.3592(2) 0.45488(15) 0.1592(17) Uani 1 1 d D U . . .
O3 O -0.2186(4) 0.6728(2) -0.16495(17) 0.0604(12) Uani 1 1 d . . . . .
O18 O 0.3624(4) 0.0620(2) 0.38038(18) 0.0612(12) Uani 1 1 d . . . . .
O5 O 0.3535(4) 0.4394(2) 0.16493(17) 0.0545(11) Uani 1 1 d . . . . .
O10 O 0.3109(4) 0.3372(2) 0.26277(17) 0.0615(12) Uani 1 1 d . . . . .
O4 O -0.1364(4) 0.5781(3) -0.11467(18) 0.0639(13) Uani 1 1 d . . . . .
N10 N 0.5371(4) -0.1542(3) 0.75310(19) 0.0507(12) Uani 1 1 d . . . . .
O17 O 0.2860(4) 0.1556(2) 0.32733(17) 0.0585(11) Uani 1 1 d . . . . .
O20 O 0.6870(4) 0.1193(2) 0.70281(18) 0.0614(12) Uani 1 1 d . . . . .
O12 O 0.8537(4) -0.0457(2) 0.67387(17) 0.0528(10) Uani 1 1 d . . . . .
O11 O 0.9087(4) 0.0391(2) 0.68652(17) 0.0568(11) Uani 1 1 d . . . . .
O9 O 0.3797(5) 0.4161(2) 0.27815(19) 0.0668(13) Uani 1 1 d . . . . .
O6 O 0.4154(4) 0.5185(2) 0.18362(17) 0.0574(11) Uani 1 1 d . . . . .
O2 O -0.1937(4) 0.8635(2) -0.22840(17) 0.0607(12) Uani 1 1 d . . . . .
O1 O -0.1185(5) 0.9429(2) -0.2151(2) 0.0687(14) Uani 1 1 d . . . . .
O8 O 0.1456(5) 0.5296(2) 0.1687(2) 0.0710(15) Uani 1 1 d . . . . .
O19 O 0.6430(4) 0.0461(2) 0.6724(2) 0.0659(13) Uani 1 1 d . . . . .
O23 O -0.0798(4) 0.0396(3) 0.84152(19) 0.0685(14) Uani 1 1 d . . . . .
O7 O 0.1896(5) 0.5971(3) 0.2052(2) 0.0701(14) Uani 1 1 d . . . . .
O14 O 0.1803(5) 0.5049(3) 0.3056(2) 0.0765(15) Uani 1 1 d . . . . .
N4 N 0.0428(4) 0.3258(3) 0.24497(19) 0.0482(12) Uani 1 1 d . . . . .
N9 N 0.4427(4) -0.0425(3) 0.68294(19) 0.0506(12) Uani 1 1 d . . . . .
O26 O 0.7770(5) 0.1584(2) 0.7832(2) 0.0700(14) Uani 1 1 d . . . . .
H26A H 0.8522 0.1619 0.7674 0.105 Uiso 1 1 d GR . . . .
H26B H 0.7441 0.1898 0.7581 0.105 Uiso 1 1 d GR . . . .
O15 O -0.3481(5) 0.4047(2) 0.68712(18) 0.0664(13) Uani 1 1 d . . . . .
O16 O -0.4113(5) 0.5094(2) 0.65363(19) 0.0681(13) Uani 1 1 d . . . . .
C87 C 0.3142(6) 0.1200(3) 0.3709(2) 0.0519(15) Uani 1 1 d . . . . .
O21 O 0.6795(4) 0.0264(3) 0.8062(2) 0.0681(13) Uani 1 1 d . . . . .
O22 O 0.5984(4) -0.0368(3) 0.77402(19) 0.0664(13) Uani 1 1 d . . . . .
N1 N 0.4347(5) 0.6379(3) 0.2056(2) 0.0596(14) Uani 1 1 d . . . . .
N3 N -0.0558(4) 0.4425(3) 0.1801(2) 0.0527(13) Uani 1 1 d . . . . .
C44 C -0.1877(5) 0.6355(4) -0.1228(2) 0.0527(15) Uani 1 1 d . . . . .
C100 C 0.5384(6) 0.2172(3) 0.6293(3) 0.0550(16) Uani 1 1 d . . . . .
H100 H 0.5468 0.2266 0.6573 0.066 Uiso 1 1 calc R . . . .
O13 O 0.1139(4) 0.4424(3) 0.26981(19) 0.0701(14) Uani 1 1 d . . . . .
C135 C 0.4186(5) -0.1394(3) 0.7467(2) 0.0481(14) Uani 1 1 d . . . . .
O25 O 0.3638(5) 0.7310(3) 0.2760(3) 0.0801(16) Uani 1 1 d . . . . .
H25A H 0.4342 0.7364 0.2716 0.120 Uiso 1 1 d G . . . .
H25B H 0.3614 0.6907 0.2876 0.120 Uiso 1 1 d G . . . .
N2 N 0.5738(5) 0.5292(3) 0.2634(2) 0.0636(15) Uani 1 1 d . . . . .
C99 C 0.5863(5) 0.1559(3) 0.6272(2) 0.0468(14) Uani 1 1 d . . . . .
N5 N 0.9377(5) 0.1599(3) 0.6989(3) 0.0625(15) Uani 1 1 d . . . . .
O24 O -0.0477(6) 0.1302(3) 0.8520(2) 0.095(2) Uani 1 1 d . . . . .
C89 C 0.2456(7) 0.2143(4) 0.3986(3) 0.067(2) Uani 1 1 d . . . . .
H89 H 0.2299 0.2402 0.3667 0.081 Uiso 1 1 calc R . . . .
N6 N 1.0757(5) 0.0539(3) 0.7600(2) 0.0632(16) Uani 1 1 d . . . . .
C58 C 0.0684(6) 0.4284(4) 0.3505(3) 0.0571(16) Uani 1 1 d . . . . .
C138 C 0.5834(6) -0.2102(3) 0.7856(3) 0.0564(16) Uani 1 1 d . . . . .
H138 H 0.6642 -0.2207 0.7899 0.068 Uiso 1 1 calc R . . . .
C35 C 0.0509(6) 0.7016(4) 0.1366(3) 0.0601(17) Uani 1 1 d . . . . .
H35 H 0.0668 0.7073 0.1656 0.072 Uiso 1 1 calc R . . . .
C53 C -0.0762(5) 0.3411(3) 0.2399(2) 0.0496(14) Uani 1 1 d . . . . .
C101 C 0.4789(6) 0.2635(3) 0.5897(3) 0.0569(16) Uani 1 1 d . . . . .
H101 H 0.4453 0.3037 0.5915 0.068 Uiso 1 1 calc R . . . .
C127 C 0.3949(6) 0.0094(4) 0.6464(3) 0.0650(19) Uani 1 1 d . . . . .
H127 H 0.4441 0.0361 0.6281 0.078 Uiso 1 1 calc R . . . .
C88 C 0.2904(6) 0.1486(4) 0.4098(3) 0.0564(16) Uani 1 1 d . . . . .
C30 C 0.0878(5) 0.6418(3) 0.1305(2) 0.0501(15) Uani 1 1 d . . . . .
C25 C -0.0438(5) 0.8339(3) -0.1681(2) 0.0476(14) Uani 1 1 d . . . . .
C14 C 0.4013(5) 0.5297(3) 0.1020(2) 0.0500(14) Uani 1 1 d . . . . .
C72 C 0.3778(5) 0.3563(3) 0.2858(2) 0.0498(15) Uani 1 1 d . . . . .
C41 C -0.2155(6) 0.6600(4) -0.0818(3) 0.0559(16) Uani 1 1 d . . . . .
C102 C 0.6435(5) 0.1038(3) 0.6712(3) 0.0514(15) Uani 1 1 d . . . . .
C73 C 0.4568(5) 0.3069(3) 0.3245(2) 0.0442(13) Uani 1 1 d . . . . .
C49 C -0.1282(5) 0.4026(3) 0.2045(2) 0.0498(14) Uani 1 1 d . . . . .
C140 C 0.5702(6) -0.0487(3) 0.8560(2) 0.0518(15) Uani 1 1 d . . . . .
C78 C 0.4834(6) 0.2435(3) 0.3246(2) 0.0533(15) Uani 1 1 d . . . . .
H78 H 0.4498 0.2322 0.3009 0.064 Uiso 1 1 calc R . . . .
C29 C 0.1463(6) 0.5854(3) 0.1715(3) 0.0557(17) Uani 1 1 d . . . . .
C83 C 0.8996(5) 0.0395(3) 0.6068(2) 0.0507(15) Uani 1 1 d . . . . .
C131 C 0.3689(5) -0.0811(3) 0.7089(3) 0.0514(15) Uani 1 1 d . . . . .
C96 C 0.4684(6) 0.2510(4) 0.5473(3) 0.0625(19) Uani 1 1 d . . . . .
C86 C 0.8863(5) 0.0086(3) 0.6599(2) 0.0467(14) Uani 1 1 d . . . . .
C13 C 0.3891(5) 0.4940(3) 0.1537(2) 0.0503(15) Uani 1 1 d . . . . .
C26 C -0.0261(6) 0.7692(4) -0.1649(3) 0.0611(18) Uani 1 1 d . . . . .
H26 H -0.0665 0.7566 -0.1863 0.073 Uiso 1 1 calc R . . . .
C34 C -0.0097(7) 0.7526(3) 0.0995(3) 0.069(2) Uani 1 1 d . . . . .
H34 H -0.0361 0.7920 0.1041 0.083 Uiso 1 1 calc R . . . .
C33 C -0.0316(7) 0.7459(3) 0.0558(3) 0.0591(17) Uani 1 1 d . . . . .
C5 C 0.5512(7) 0.6349(4) 0.2017(3) 0.0606(18) Uani 1 1 d . . . . .
C139 C 0.6201(6) -0.0178(4) 0.8087(3) 0.0569(17) Uani 1 1 d . . . . .
N8 N 0.4266(8) 0.2184(4) 0.7578(3) 0.087(2) Uani 1 1 d . . . . .
C028 C -0.3779(6) 0.4551(4) 0.6499(3) 0.0573(16) Uani 1 1 d . . . . .
C17 C 0.4195(7) 0.5978(5) 0.0059(3) 0.075(2) Uani 1 1 d . . . . .
C45 C -0.1041(6) 0.4965(4) 0.1464(3) 0.069(2) Uani 1 1 d . . . . .
H45 H -0.0547 0.5231 0.1281 0.083 Uiso 1 1 calc R . . . .
C59 C 0.0145(7) 0.3751(4) 0.3534(3) 0.0666(19) Uani 1 1 d . . . . .
H59 H 0.0198 0.3584 0.3283 0.080 Uiso 1 1 calc R . . . .
C57 C 0.1266(6) 0.4609(4) 0.3055(3) 0.0584(18) Uani 1 1 d . . . . .
C42 C -0.2618(7) 0.7252(4) -0.0905(3) 0.0644(19) Uani 1 1 d . . . . .
H42 H -0.2761 0.7535 -0.1218 0.077 Uiso 1 1 calc R . . . .
C137 C 0.5170(7) -0.2537(4) 0.8131(3) 0.068(2) Uani 1 1 d . . . . .
H137 H 0.5531 -0.2930 0.8348 0.082 Uiso 1 1 calc R . . . .
C119 C 1.0547(6) 0.1536(4) 0.6938(3) 0.0624(19) Uani 1 1 d . . . . .
C82 C 0.8701(7) 0.0102(4) 0.5747(3) 0.0615(18) Uani 1 1 d . . . . .
H82 H 0.8429 -0.0290 0.5861 0.074 Uiso 1 1 calc R . . . .
C9 C 0.6267(6) 0.5771(4) 0.2329(3) 0.0625(18) Uani 1 1 d . . . . .
N7 N 0.3561(8) 0.3327(4) 0.6867(3) 0.091(2) Uani 1 1 d . . . . .
C28 C -0.1249(6) 0.8835(3) -0.2068(2) 0.0556(16) Uani 1 1 d . . . . .
C74 C 0.5039(7) 0.3226(4) 0.3610(3) 0.0663(19) Uani 1 1 d . . . . .
H74 H 0.4863 0.3646 0.3621 0.080 Uiso 1 1 calc R . . . .
C4 C 0.6029(9) 0.6839(5) 0.1700(3) 0.077(3) Uani 1 1 d . . . . .
C31 C 0.0676(6) 0.6348(4) 0.0864(3) 0.0615(18) Uani 1 1 d . . . . .
H31 H 0.0929 0.5954 0.0817 0.074 Uiso 1 1 calc R . . . .
C52 C -0.1494(6) 0.2998(4) 0.2669(3) 0.0590(17) Uani 1 1 d . . . . .
C38 C -0.2645(7) 0.7060(5) -0.0047(3) 0.069(2) Uani 1 1 d . . . . .
C54 C -0.0966(7) 0.2400(4) 0.2995(3) 0.069(2) Uani 1 1 d . . . . .
H54 H -0.1421 0.2113 0.3183 0.082 Uiso 1 1 calc R . . . .
C15 C 0.4446(7) 0.5873(4) 0.0880(3) 0.067(2) Uani 1 1 d . . . . .
H15 H 0.4677 0.6036 0.1109 0.080 Uiso 1 1 calc R . . . .
C69 C -0.3622(6) 0.4485(4) 0.6014(3) 0.0618(17) Uani 1 1 d . . . . .
C93 C 0.3139(8) 0.1123(5) 0.4568(3) 0.079(2) Uani 1 1 d . . . . .
H93 H 0.3463 0.0687 0.4647 0.094 Uiso 1 1 calc R . . . .
C48 C -0.2498(6) 0.4174(4) 0.1967(3) 0.0633(18) Uani 1 1 d . . . . .
C32 C 0.0097(7) 0.6870(4) 0.0496(3) 0.0662(19) Uani 1 1 d . . . . .
H32 H -0.0020 0.6824 0.0199 0.079 Uiso 1 1 calc R . . . .
C123 C 1.1276(6) 0.0972(4) 0.7268(3) 0.065(2) Uani 1 1 d . . . . .
C153 C 0.0947(8) -0.0685(5) 0.9744(3) 0.083(3) Uani 1 1 d . . . . .
H153 H 0.0866 -0.1114 0.9898 0.100 Uiso 1 1 calc R . . . .
C130 C 0.2487(6) -0.0675(4) 0.6999(3) 0.0608(18) Uani 1 1 d . . . . .
C136 C 0.4002(7) -0.2391(4) 0.8086(3) 0.072(2) Uani 1 1 d . . . . .
H136 H 0.3551 -0.2672 0.8282 0.086 Uiso 1 1 calc R . . . .
C56 C 0.0887(6) 0.2687(4) 0.2753(3) 0.0589(17) Uani 1 1 d . . . . .
H56 H 0.1696 0.2576 0.2782 0.071 Uiso 1 1 calc R . . . .
C27 C 0.0497(7) 0.7236(4) -0.1310(3) 0.073(2) Uani 1 1 d . . . . .
H27 H 0.0597 0.6806 -0.1295 0.088 Uiso 1 1 calc R . . . .
C129 C 0.2037(6) -0.0114(4) 0.6604(3) 0.073(2) Uani 1 1 d . . . . .
H129 H 0.1240 -0.0005 0.6526 0.088 Uiso 1 1 calc R . . . .
C141 C 0.5100(7) -0.1003(4) 0.8624(3) 0.0655(19) Uani 1 1 d . . . . .
H141 H 0.5043 -0.1171 0.8377 0.079 Uiso 1 1 calc R . . . .
C118 C 1.1073(8) 0.2002(5) 0.6585(4) 0.077(2) Uani 1 1 d . . . . .
C24 C 0.0139(7) 0.8518(4) -0.1353(3) 0.075(2) Uani 1 1 d . . . . .
H24 H 0.0017 0.8947 -0.1362 0.090 Uiso 1 1 calc R . . . .
C97 C 0.5179(7) 0.1916(4) 0.5449(3) 0.069(2) Uani 1 1 d . . . . .
H97 H 0.5124 0.1830 0.5164 0.082 Uiso 1 1 calc R . . . .
C154 C -0.0374(7) 0.0696(4) 0.8647(3) 0.0626(18) Uani 1 1 d . . . . .
C134 C 0.3455(6) -0.1799(4) 0.7734(3) 0.0591(17) Uani 1 1 d . . . . .
C12 C 0.6443(7) 0.4784(5) 0.2928(4) 0.078(2) Uani 1 1 d . . . . .
H12 H 0.6106 0.4459 0.3144 0.094 Uiso 1 1 calc R . . . .
C90 C 0.2245(7) 0.2412(5) 0.4346(3) 0.078(2) Uani 1 1 d . . . . .
H90 H 0.1967 0.2854 0.4267 0.093 Uiso 1 1 calc R . . . .
C151 C 0.0362(6) 0.0304(4) 0.9090(3) 0.0612(17) Uani 1 1 d . . . . .
C143 C 0.4649(7) -0.1030(4) 0.9424(3) 0.070(2) Uani 1 1 d . . . . .
C81 C 0.8807(7) 0.0386(4) 0.5259(3) 0.071(2) Uani 1 1 d . . . . .
H81 H 0.8604 0.0185 0.5049 0.085 Uiso 1 1 calc R . . . .
C84 C 0.9380(8) 0.0979(4) 0.5883(3) 0.072(2) Uani 1 1 d . . . . .
H84 H 0.9568 0.1193 0.6087 0.086 Uiso 1 1 calc R . . . .
C22 C 0.1113(7) 0.7401(5) -0.0990(3) 0.077(2) Uani 1 1 d . . . . .
C47 C -0.2952(6) 0.4756(5) 0.1612(3) 0.078(2) Uani 1 1 d . . . . .
H47 H -0.3752 0.4871 0.1544 0.094 Uiso 1 1 calc R . . . .
C142 C 0.4587(7) -0.1264(4) 0.9056(3) 0.077(2) Uani 1 1 d . . . . .
H142 H 0.4192 -0.1608 0.9094 0.092 Uiso 1 1 calc R . . . .
C36 C -0.1069(7) 0.7998(4) 0.0172(3) 0.072(2) Uani 1 1 d . . . . .
H36A H -0.0981 0.7911 -0.0128 0.087 Uiso 1 1 calc R . . . .
H36B H -0.0799 0.8402 0.0132 0.087 Uiso 1 1 calc R . . . .
C16 C 0.4535(8) 0.6204(4) 0.0401(3) 0.082(3) Uani 1 1 d . . . . .
H16 H 0.4832 0.6589 0.0310 0.099 Uiso 1 1 calc R . . . .
C111 C 0.3115(8) 0.2419(4) 0.7511(3) 0.073(2) Uani 1 1 d . . . . .
C63 C 0.0622(7) 0.4507(4) 0.3888(3) 0.070(2) Uani 1 1 d . . . . .
H63 H 0.0985 0.4853 0.3879 0.084 Uiso 1 1 calc R . . . .
C92 C 0.2917(10) 0.1377(5) 0.4927(3) 0.087(3) Uani 1 1 d . . . . .
H92 H 0.3084 0.1112 0.5243 0.105 Uiso 1 1 calc R . . . .
C132 C 0.1740(6) -0.1091(5) 0.7295(4) 0.074(2) Uani 1 1 d . . . . .
H132 H 0.0935 -0.0989 0.7239 0.089 Uiso 1 1 calc R . . . .
C19 C 0.3670(6) 0.5065(4) 0.0671(3) 0.0622(18) Uani 1 1 d . . . . .
H19 H 0.3380 0.4678 0.0760 0.075 Uiso 1 1 calc R . . . .
C148 C 0.1732(7) -0.0430(4) 0.9929(3) 0.0661(19) Uani 1 1 d . . . . .
C37 C -0.2890(8) 0.7299(5) 0.0372(3) 0.079(2) Uani 1 1 d . . . . .
H37A H -0.2432 0.6993 0.0649 0.095 Uiso 1 1 calc R . . . .
H37B H -0.3705 0.7294 0.0442 0.095 Uiso 1 1 calc R . . . .
C55 C 0.0237(7) 0.2241(4) 0.3033(3) 0.067(2) Uani 1 1 d . . . . .
H55 H 0.0603 0.1843 0.3242 0.080 Uiso 1 1 calc R . . . .
C39 C -0.2202(9) 0.6422(5) 0.0023(3) 0.081(2) Uani 1 1 d . . . . .
H39 H -0.2070 0.6133 0.0335 0.097 Uiso 1 1 calc R . . . .
C80 C 0.9212(7) 0.0967(4) 0.5082(3) 0.075(2) Uani 1 1 d . . . . .
C76 C 0.6074(7) 0.2131(4) 0.3948(3) 0.066(2) Uani 1 1 d . . . . .
C61 C -0.0553(8) 0.3709(4) 0.4304(3) 0.076(2) Uani 1 1 d . . . . .
C98 C 0.5763(6) 0.1440(4) 0.5850(3) 0.0615(18) Uani 1 1 d . . . . .
H98 H 0.6089 0.1037 0.5830 0.074 Uiso 1 1 calc R . . . .
C43 C -0.2862(7) 0.7475(4) -0.0525(3) 0.071(2) Uani 1 1 d . . . . .
H43 H -0.3176 0.7910 -0.0585 0.085 Uiso 1 1 calc R . . . .
C40 C -0.1949(8) 0.6195(4) -0.0354(3) 0.071(2) Uani 1 1 d . . . . .
H40 H -0.1632 0.5761 -0.0292 0.085 Uiso 1 1 calc R . . . .
C85 C 0.9489(9) 0.1250(5) 0.5396(3) 0.087(3) Uani 1 1 d . . . . .
H85 H 0.9763 0.1641 0.5280 0.104 Uiso 1 1 calc R . . . .
C145 C 0.5773(8) -0.0255(4) 0.8938(3) 0.074(2) Uani 1 1 d . . . . .
H145 H 0.6177 0.0084 0.8907 0.089 Uiso 1 1 calc R . . . .
C91 C 0.2443(7) 0.2028(5) 0.4824(3) 0.079(2) Uani 1 1 d . . . . .
C112 C 0.2656(13) 0.1529(6) 0.8164(4) 0.104(3) Uani 1 1 d . . . . .
H112 H 0.2133 0.1309 0.8368 0.125 Uiso 1 1 calc R . . . .
C62 C 0.0020(8) 0.4219(5) 0.4286(3) 0.083(3) Uani 1 1 d . . . . .
H62 H -0.0001 0.4369 0.4546 0.100 Uiso 1 1 calc R . . . .
C152 C 0.0264(7) -0.0327(4) 0.9334(3) 0.079(2) Uani 1 1 d . . . . .
H152 H -0.0271 -0.0519 0.9222 0.094 Uiso 1 1 calc R . . . .
C23 C 0.0907(8) 0.8044(6) -0.1007(4) 0.095(3) Uani 1 1 d . . . . .
H23 H 0.1290 0.8162 -0.0784 0.113 Uiso 1 1 calc R . . . .
C18 C 0.3758(8) 0.5415(5) 0.0183(3) 0.075(2) Uani 1 1 d . . . . .
H18 H 0.3521 0.5263 -0.0052 0.090 Uiso 1 1 calc R . . . .
C125 C 1.2649(9) -0.0054(6) 0.7910(5) 0.104(4) Uani 1 1 d . . . . .
H125 H 1.3098 -0.0405 0.8139 0.125 Uiso 1 1 calc R . . . .
C6 C 0.7268(10) 0.6786(7) 0.1685(4) 0.094(3) Uani 1 1 d . . . . .
H6 H 0.7601 0.7115 0.1471 0.113 Uiso 1 1 calc R . . . .
C110 C 0.2269(9) 0.2100(5) 0.7791(4) 0.080(2) Uani 1 1 d . . . . .
C122 C 1.2493(7) 0.0920(5) 0.7238(4) 0.081(3) Uani 1 1 d . . . . .
C128 C 0.2780(7) 0.0256(4) 0.6343(3) 0.073(2) Uani 1 1 d . . . . .
H128 H 0.2500 0.0621 0.6082 0.088 Uiso 1 1 calc R . . . .
C51 C -0.2731(7) 0.3184(5) 0.2594(3) 0.074(2) Uani 1 1 d . . . . .
H51 H -0.3211 0.2916 0.2785 0.089 Uiso 1 1 calc R . . . .
C108 C 0.0703(10) 0.2924(6) 0.7356(4) 0.092(3) Uani 1 1 d . . . . .
H108 H -0.0089 0.3090 0.7300 0.111 Uiso 1 1 calc R . . . .
C77 C 0.5582(7) 0.1970(3) 0.3590(3) 0.0620(18) Uani 1 1 d . . . . .
H77 H 0.5757 0.1550 0.3581 0.074 Uiso 1 1 calc R . . . .
C115 C 0.8724(7) 0.2119(4) 0.6693(3) 0.074(2) Uani 1 1 d . . . . .
H115 H 0.7922 0.2173 0.6728 0.089 Uiso 1 1 calc R . . . .
C70 C -0.3450(9) 0.5021(5) 0.5629(3) 0.091(3) Uani 1 1 d . . . . .
H70 H -0.3445 0.5417 0.5672 0.109 Uiso 1 1 calc R . . . .
C117 C 1.0336(10) 0.2531(5) 0.6279(4) 0.091(3) Uani 1 1 d . . . . .
H117 H 1.0644 0.2843 0.6039 0.109 Uiso 1 1 calc R . . . .
C10 C 0.8173(8) 0.5172(7) 0.2627(5) 0.103(4) Uani 1 1 d . . . . .
H10 H 0.8982 0.5123 0.2622 0.124 Uiso 1 1 calc R . . . .
C1 C 0.3660(8) 0.6909(4) 0.1774(3) 0.071(2) Uani 1 1 d . . . . .
H1 H 0.2856 0.6939 0.1797 0.085 Uiso 1 1 calc R . . . .
C109 C 0.1053(9) 0.2383(6) 0.7703(4) 0.094(3) Uani 1 1 d . . . . .
H109 H 0.0505 0.2175 0.7899 0.113 Uiso 1 1 calc R . . . .
C8 C 0.7478(7) 0.5731(6) 0.2314(4) 0.083(3) Uani 1 1 d . . . . .
C120 C 1.2300(9) 0.1916(6) 0.6570(4) 0.095(3) Uani 1 1 d . . . . .
H120 H 1.2645 0.2224 0.6341 0.114 Uiso 1 1 calc R . . . .
C50 C -0.3216(7) 0.3732(5) 0.2255(4) 0.077(2) Uani 1 1 d . . . . .
H50 H -0.4022 0.3830 0.2204 0.093 Uiso 1 1 calc R . . . .
C133 C 0.2218(7) -0.1624(5) 0.7651(3) 0.075(2) Uani 1 1 d . . . . .
H133 H 0.1736 -0.1885 0.7847 0.090 Uiso 1 1 calc R . . . .
C75 C 0.5783(8) 0.2745(5) 0.3961(3) 0.080(2) Uani 1 1 d . . . . .
H75 H 0.6087 0.2847 0.4210 0.096 Uiso 1 1 calc R . . . .
C95 C 0.3988(8) 0.3013(4) 0.5046(3) 0.081(3) Uani 1 1 d . . . . .
H95A H 0.4151 0.2887 0.4764 0.097 Uiso 1 1 calc R . . . .
H95B H 0.4243 0.3425 0.4990 0.097 Uiso 1 1 calc R . . . .
C60 C -0.0460(8) 0.3472(4) 0.3930(3) 0.078(2) Uani 1 1 d . . . . .
H60 H -0.0808 0.3119 0.3944 0.094 Uiso 1 1 calc R . . . .
C21 C 0.1991(8) 0.6914(6) -0.0624(4) 0.104(4) Uani 1 1 d . . . . .
H21A H 0.2028 0.6491 -0.0656 0.124 Uiso 0.733(4) 1 calc R . P B 1
H21B H 0.1741 0.6887 -0.0305 0.124 Uiso 0.733(4) 1 calc R . P B 1
H21C H 0.1578 0.6635 -0.0377 0.124 Uiso 0.267(4) 1 calc R . P B 2
H21D H 0.2416 0.7144 -0.0473 0.124 Uiso 0.267(4) 1 calc R . P B 2
C150 C 0.1162(7) 0.0575(4) 0.9280(3) 0.075(2) Uani 1 1 d . . . . .
H150 H 0.1236 0.1006 0.9130 0.090 Uiso 1 1 calc R . . . .
C04T C 0.6962(9) 0.1637(5) 0.4317(4) 0.098(3) Uani 1 1 d . . . . .
H04A H 0.7052 0.1219 0.4271 0.118 Uiso 0.793(7) 1 calc R . P A 1
H04B H 0.6703 0.1587 0.4638 0.118 Uiso 0.793(7) 1 calc R . P A 1
H04C H 0.6547 0.1308 0.4516 0.118 Uiso 0.207(7) 1 calc R . P A 2
H04D H 0.7214 0.1858 0.4522 0.118 Uiso 0.207(7) 1 calc R . P A 2
C124 C 1.3167(8) 0.0374(7) 0.7571(5) 0.102(4) Uani 1 1 d . . . . .
H124 H 1.3976 0.0308 0.7557 0.122 Uiso 1 1 calc R . . . .
C20 C 0.4345(8) 0.6345(6) -0.0471(3) 0.102(4) Uani 1 1 d . . . . .
H20A H 0.4184 0.6083 -0.0660 0.122 Uiso 0.733(4) 1 calc R . P B 1
H20B H 0.5151 0.6407 -0.0514 0.122 Uiso 0.733(4) 1 calc R . P B 1
H20C H 0.5011 0.6116 -0.0583 0.122 Uiso 0.267(4) 1 calc R . P B 2
H20D H 0.4505 0.6773 -0.0503 0.122 Uiso 0.267(4) 1 calc R . P B 2
C46 C -0.2213(7) 0.5161(4) 0.1364(3) 0.078(2) Uani 1 1 d . . . . .
H46 H -0.2504 0.5558 0.1135 0.094 Uiso 1 1 calc R . . . .
C11 C 0.7657(9) 0.4708(7) 0.2934(5) 0.105(4) Uani 1 1 d . . . . .
H11 H 0.8106 0.4340 0.3147 0.126 Uiso 1 1 calc R . . . .
C94 C 0.2194(9) 0.2301(6) 0.5223(4) 0.096(3) Uani 1 1 d . . . . .
H94A H 0.2664 0.2015 0.5503 0.115 Uiso 1 1 calc R . . . .
H94B H 0.1383 0.2289 0.5299 0.115 Uiso 1 1 calc R . . . .
C67 C -0.3510(8) 0.3863(5) 0.5486(4) 0.090(3) Uani 1 1 d . . . . .
H67 H -0.3546 0.3472 0.5438 0.107 Uiso 1 1 calc R . . . .
C116 C 0.9166(9) 0.2594(5) 0.6329(4) 0.089(3) Uani 1 1 d . . . . .
H116 H 0.8666 0.2948 0.6125 0.107 Uiso 1 1 calc R . . . .
C66 C -0.3340(8) 0.4405(6) 0.5098(3) 0.087(3) Uani 1 1 d . . . . .
C149 C 0.1847(8) 0.0206(4) 0.9690(3) 0.079(2) Uani 1 1 d . . . . .
H149 H 0.2390 0.0389 0.9806 0.094 Uiso 1 1 calc R . . . .
C2 C 0.4100(12) 0.7424(4) 0.1442(3) 0.095(3) Uani 1 1 d . . . . .
H2 H 0.3601 0.7785 0.1246 0.114 Uiso 1 1 calc R . . . .
C121 C 1.2988(8) 0.1392(7) 0.6882(5) 0.100(4) Uani 1 1 d . . . . .
H121 H 1.3794 0.1345 0.6862 0.120 Uiso 1 1 calc R . . . .
C71 C -0.3287(11) 0.4961(6) 0.5179(4) 0.105(3) Uani 1 1 d . . . . .
H71 H -0.3135 0.5317 0.4926 0.126 Uiso 1 1 calc R . . . .
C68 C -0.3625(8) 0.3907(5) 0.5946(3) 0.078(2) Uani 1 1 d . . . . .
H68 H -0.3703 0.3542 0.6205 0.093 Uiso 1 1 calc R . . . .
C106 C 0.1551(8) 0.3272(5) 0.7055(4) 0.079(2) Uani 1 1 d . . . . .
C114 C 0.4608(10) 0.1630(5) 0.7925(4) 0.097(3) Uani 1 1 d . . . . .
H114 H 0.5399 0.1457 0.7970 0.116 Uiso 1 1 calc R . . . .
C126 C 1.1438(7) 0.0035(5) 0.7914(4) 0.082(3) Uani 1 1 d . . . . .
H126 H 1.1088 -0.0269 0.8144 0.098 Uiso 1 1 calc R . . . .
C107 C 0.2726(9) 0.3031(5) 0.7130(4) 0.077(2) Uani 1 1 d . . . . .
C65 C -0.3231(11) 0.4377(7) 0.4592(4) 0.132(5) Uani 1 1 d D . . . .
H65A H -0.2665 0.4642 0.4433 0.158 Uiso 1 1 calc R . . . .
H65B H -0.3976 0.4569 0.4419 0.158 Uiso 1 1 calc R . . . .
C3 C 0.5285(12) 0.7376(5) 0.1417(3) 0.091(3) Uani 1 1 d . . . . .
H3 H 0.5595 0.7716 0.1204 0.109 Uiso 1 1 calc R . . . .
C144 C 0.5241(9) -0.0528(4) 0.9368(3) 0.080(2) Uani 1 1 d . . . . .
H144 H 0.5290 -0.0366 0.9618 0.096 Uiso 1 1 calc R . . . .
S1 S 0.2992(8) 0.6433(5) -0.0863(3) 0.0913(10) Uani 0.267(4) 1 d . . P B 2
C147 C 0.2422(8) -0.0821(5) 1.0391(3) 0.089(3) Uani 1 1 d . . . . .
H14A H 0.2155 -0.1233 1.0519 0.107 Uiso 1 1 calc R . . . .
H14B H 0.2252 -0.0594 1.0620 0.107 Uiso 1 1 calc R . . . .
C79 C 0.9354(8) 0.1246(6) 0.4550(3) 0.098(3) Uani 1 1 d . . . . .
H79A H 0.9306 0.0911 0.4410 0.117 Uiso 0.793(7) 1 calc R . P A 1
H79B H 1.0132 0.1353 0.4500 0.117 Uiso 0.793(7) 1 calc R . P A 1
H79C H 1.0054 0.1002 0.4471 0.117 Uiso 0.207(7) 1 calc R . P A 2
H79D H 0.9483 0.1688 0.4478 0.117 Uiso 0.207(7) 1 calc R . P A 2
C64 C -0.1265(10) 0.3427(6) 0.4709(4) 0.118(4) Uani 1 1 d D . . . .
H64A H -0.1140 0.3600 0.4963 0.142 Uiso 1 1 calc R . . . .
H64B H -0.1006 0.2962 0.4834 0.142 Uiso 1 1 calc R . . . .
C103 C 0.3172(11) 0.3884(6) 0.6528(5) 0.110(4) Uani 1 1 d . . . . .
H103 H 0.3727 0.4109 0.6351 0.132 Uiso 1 1 calc R . . . .
C7 C 0.7961(9) 0.6247(7) 0.1986(4) 0.101(4) Uani 1 1 d . . . . .
H7 H 0.8767 0.6216 0.1976 0.122 Uiso 1 1 calc R . . . .
C146 C 0.4106(9) -0.1364(5) 0.9894(4) 0.099(3) Uani 1 1 d . . . . .
H14C H 0.4562 -0.1794 1.0036 0.119 Uiso 1 1 calc R . . . .
H14D H 0.3330 -0.1419 0.9818 0.119 Uiso 1 1 calc R . . . .
S3A S 0.8155(10) 0.1254(7) 0.4156(4) 0.089(5) Uani 0.207(7) 1 d . . P A 2
C105 C 0.1186(12) 0.3862(6) 0.6693(5) 0.110(4) Uani 1 1 d . . . . .
H105 H 0.0400 0.4046 0.6646 0.132 Uiso 1 1 calc R . . . .
C113 C 0.3842(14) 0.1298(6) 0.8224(5) 0.110(4) Uani 1 1 d . . . . .
H113 H 0.4125 0.0914 0.8468 0.132 Uiso 1 1 calc R . . . .
C104 C 0.1991(13) 0.4168(7) 0.6411(6) 0.133(5) Uani 1 1 d . . . . .
H104 H 0.1771 0.4547 0.6153 0.160 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pr4 O18 2.581(5) 2_656 ?
Pr4 N10 2.671(5) . ?
Pr4 O17 2.462(5) 2_656 ?
Pr4 O12 2.396(4) . ?
Pr4 O2 2.414(4) 1_646 ?
Pr4 O19 2.359(5) . ?
Pr4 N9 2.670(5) . ?
Pr4 C87 2.897(7) 2_656 ?
Pr4 O22 2.397(5) . ?
Pr2 O3 2.472(5) 2_565 ?
Pr2 O5 2.401(4) . ?
Pr2 O10 2.425(4) . ?
Pr2 O4 2.544(5) 2_565 ?
Pr2 O8 2.396(5) . ?
Pr2 N4 2.663(5) . ?
Pr2 N3 2.677(5) . ?
Pr2 C44 2.861(7) 2_565 ?
Pr2 O13 2.385(5) . ?
Pr3 O20 2.430(4) . ?
Pr3 O11 2.475(5) . ?
Pr3 O1 2.416(5) 1_646 ?
Pr3 O23 2.417(5) 1_655 ?
Pr3 O26 2.490(5) . ?
Pr3 H26A 2.3486 . ?
Pr3 O21 2.414(5) . ?
Pr3 N5 2.740(6) . ?
Pr3 N6 2.658(6) . ?
Pr1 O9 2.369(5) . ?
Pr1 O6 2.418(5) . ?
Pr1 O7 2.413(5) . ?
Pr1 O14 2.439(6) . ?
Pr1 O15 2.482(5) 2_566 ?
Pr1 O16 2.518(5) 2_566 ?
Pr1 N1 2.720(6) . ?
Pr1 N2 2.601(6) . ?
Pr1 C028 2.855(7) 2_566 ?
S2 C36 1.813(9) . ?
S2 C37 1.780(10) . ?
S5 C95 1.790(10) . ?
S5 C94 1.805(12) . ?
S4 C147 1.811(9) . ?
S4 C146 1.789(12) . ?
S3 C04T 1.827(12) . ?
S3 C79 1.748(10) . ?
S1A C21 1.774(11) . ?
S1A C20 1.821(11) . ?
S6 C65 1.775(14) . ?
S6 C64 1.810(12) . ?
O3 Pr2 2.472(5) 2_565 ?
O3 C44 1.265(8) . ?
O18 Pr4 2.581(5) 2_656 ?
O18 C87 1.254(8) . ?
O5 C13 1.284(8) . ?
O10 C72 1.250(8) . ?
O4 Pr2 2.544(5) 2_565 ?
O4 C44 1.258(9) . ?
N10 C135 1.364(8) . ?
N10 C138 1.328(8) . ?
O17 Pr4 2.462(5) 2_656 ?
O17 C87 1.283(8) . ?
O20 C102 1.239(9) . ?
O12 C86 1.259(8) . ?
O11 C86 1.250(8) . ?
O9 C72 1.275(8) . ?
O6 C13 1.245(8) . ?
O2 Pr4 2.414(4) 1_464 ?
O2 C28 1.251(9) . ?
O1 Pr3 2.416(5) 1_464 ?
O1 C28 1.273(9) . ?
O8 C29 1.267(9) . ?
O19 C102 1.269(8) . ?
O23 Pr3 2.417(5) 1_455 ?
O23 C154 1.256(9) . ?
O7 C29 1.242(9) . ?
O14 C57 1.245(10) . ?
N4 C53 1.367(8) . ?
N4 C56 1.317(8) . ?
N9 C127 1.337(9) . ?
N9 C131 1.362(8) . ?
O26 H26A 0.9883 . ?
O26 H26B 0.8719 . ?
O15 Pr1 2.483(5) 2_566 ?
O15 C028 1.285(8) . ?
O16 Pr1 2.518(5) 2_566 ?
O16 C028 1.243(9) . ?
C87 Pr4 2.897(7) 2_656 ?
C87 C88 1.490(10) . ?
O21 C139 1.273(9) . ?
O22 C139 1.274(9) . ?
N1 C5 1.352(10) . ?
N1 C1 1.334(10) . ?
N3 C49 1.351(8) . ?
N3 C45 1.323(9) . ?
C44 Pr2 2.861(7) 2_565 ?
C44 C41 1.497(10) . ?
C100 H100 0.9300 . ?
C100 C99 1.402(9) . ?
C100 C101 1.379(9) . ?
O13 C57 1.271(10) . ?
C135 C131 1.441(9) . ?
C135 C134 1.387(9) . ?
O25 H25A 0.8501 . ?
O25 H25B 0.8499 . ?
N2 C9 1.375(10) . ?
N2 C12 1.329(10) . ?
C99 C102 1.498(9) . ?
C99 C98 1.370(10) . ?
N5 C119 1.357(9) . ?
N5 C115 1.317(10) . ?
O24 C154 1.254(9) . ?
C89 H89 0.9300 . ?
C89 C88 1.393(11) . ?
C89 C90 1.384(11) . ?
N6 C123 1.343(11) . ?
N6 C126 1.334(11) . ?
C58 C59 1.407(11) . ?
C58 C57 1.502(10) . ?
C58 C63 1.373(11) . ?
C138 H138 0.9300 . ?
C138 C137 1.380(10) . ?
C35 H35 0.9300 . ?
C35 C30 1.395(10) . ?
C35 C34 1.385(10) . ?
C53 C49 1.457(9) . ?
C53 C52 1.401(9) . ?
C101 H101 0.9300 . ?
C101 C96 1.382(11) . ?
C127 H127 0.9300 . ?
C127 C128 1.368(10) . ?
C88 C93 1.363(10) . ?
C30 C29 1.497(9) . ?
C30 C31 1.393(10) . ?
C25 C26 1.386(10) . ?
C25 C28 1.505(8) . ?
C25 C24 1.382(10) . ?
C14 C13 1.489(9) . ?
C14 C15 1.385(10) . ?
C14 C19 1.384(10) . ?
C72 C73 1.492(8) . ?
C41 C42 1.396(11) . ?
C41 C40 1.369(10) . ?
C73 C78 1.387(9) . ?
C73 C74 1.383(10) . ?
C49 C48 1.402(9) . ?
C140 C139 1.498(10) . ?
C140 C141 1.399(10) . ?
C140 C145 1.385(11) . ?
C78 H78 0.9300 . ?
C78 C77 1.374(9) . ?
C83 C86 1.509(9) . ?
C83 C82 1.391(10) . ?
C83 C84 1.379(10) . ?
C131 C130 1.391(9) . ?
C96 C97 1.371(11) . ?
C96 C95 1.514(10) . ?
C26 H26 0.9300 . ?
C26 C27 1.367(10) . ?
C34 H34 0.9300 . ?
C34 C33 1.381(11) . ?
C33 C32 1.386(11) . ?
C33 C36 1.509(10) . ?
C5 C9 1.461(12) . ?
C5 C4 1.397(11) . ?
N8 C111 1.346(12) . ?
N8 C114 1.320(13) . ?
C028 Pr1 2.855(7) 2_566 ?
C028 C69 1.499(11) . ?
C17 C16 1.357(13) . ?
C17 C18 1.363(13) . ?
C17 C20 1.533(11) . ?
C45 H45 0.9300 . ?
C45 C46 1.365(10) . ?
C59 H59 0.9300 . ?
C59 C60 1.376(11) . ?
C42 H42 0.9300 . ?
C42 C43 1.379(11) . ?
C137 H137 0.9300 . ?
C137 C136 1.341(11) . ?
C119 C123 1.450(12) . ?
C119 C118 1.419(12) . ?
C82 H82 0.9300 . ?
C82 C81 1.384(11) . ?
C9 C8 1.398(11) . ?
N7 C107 1.355(12) . ?
N7 C103 1.321(14) . ?
C74 H74 0.9300 . ?
C74 C75 1.398(11) . ?
C4 C6 1.429(14) . ?
C4 C3 1.374(15) . ?
C31 H31 0.9300 . ?
C31 C32 1.381(10) . ?
C52 C54 1.404(11) . ?
C52 C51 1.430(10) . ?
C38 C37 1.508(11) . ?
C38 C39 1.371(13) . ?
C38 C43 1.409(12) . ?
C54 H54 0.9300 . ?
C54 C55 1.382(11) . ?
C15 H15 0.9300 . ?
C15 C16 1.376(11) . ?
C69 C70 1.390(12) . ?
C69 C68 1.360(12) . ?
C93 H93 0.9300 . ?
C93 C92 1.358(13) . ?
C48 C47 1.395(11) . ?
C48 C50 1.444(11) . ?
C32 H32 0.9300 . ?
C123 C122 1.405(10) . ?
C153 H153 0.9300 . ?
C153 C148 1.359(13) . ?
C153 C152 1.384(11) . ?
C130 C129 1.425(11) . ?
C130 C132 1.444(11) . ?
C136 H136 0.9300 . ?
C136 C134 1.432(11) . ?
C56 H56 0.9300 . ?
C56 C55 1.389(10) . ?
C27 H27 0.9300 . ?
C27 C22 1.369(13) . ?
C129 H129 0.9300 . ?
C129 C128 1.349(12) . ?
C141 H141 0.9300 . ?
C141 C142 1.389(12) . ?
C118 C117 1.384(15) . ?
C118 C120 1.411(13) . ?
C24 H24 0.9300 . ?
C24 C23 1.397(11) . ?
C97 H97 0.9300 . ?
C97 C98 1.393(10) . ?
C154 C151 1.496(10) . ?
C134 C133 1.430(11) . ?
C12 H12 0.9300 . ?
C12 C11 1.393(13) . ?
C90 H90 0.9300 . ?
C90 C91 1.389(13) . ?
C151 C152 1.371(11) . ?
C151 C150 1.403(11) . ?
C143 C142 1.360(13) . ?
C143 C144 1.368(12) . ?
C143 C146 1.530(13) . ?
C81 H81 0.9300 . ?
C81 C80 1.381(12) . ?
C84 H84 0.9300 . ?
C84 C85 1.377(12) . ?
C22 C23 1.391(14) . ?
C22 C21 1.509(11) . ?
C47 H47 0.9300 . ?
C47 C46 1.374(12) . ?
C142 H142 0.9300 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C16 H16 0.9300 . ?
C111 C110 1.407(13) . ?
C111 C107 1.456(13) . ?
C63 H63 0.9300 . ?
C63 C62 1.385(12) . ?
C92 H92 0.9300 . ?
C92 C91 1.391(14) . ?
C132 H132 0.9300 . ?
C132 C133 1.339(13) . ?
C19 H19 0.9300 . ?
C19 C18 1.407(11) . ?
C148 C149 1.381(12) . ?
C148 C147 1.509(11) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C55 H55 0.9300 . ?
C39 H39 0.9300 . ?
C39 C40 1.377(12) . ?
C80 C85 1.349(13) . ?
C80 C79 1.509(12) . ?
C76 C77 1.382(11) . ?
C76 C75 1.360(12) . ?
C76 C04T 1.525(10) . ?
C61 C62 1.393(14) . ?
C61 C60 1.368(13) . ?
C61 C64 1.471(13) . ?
C98 H98 0.9300 . ?
C43 H43 0.9300 . ?
C40 H40 0.9300 . ?
C85 H85 0.9300 . ?
C145 H145 0.9300 . ?
C145 C144 1.400(12) . ?
C91 C94 1.498(12) . ?
C112 H112 0.9300 . ?
C112 C110 1.389(15) . ?
C112 C113 1.383(18) . ?
C62 H62 0.9300 . ?
C152 H152 0.9300 . ?
C23 H23 0.9300 . ?
C18 H18 0.9300 . ?
C125 H125 0.9300 . ?
C125 C124 1.348(18) . ?
C125 C126 1.392(14) . ?
C6 H6 0.9300 . ?
C6 C7 1.367(17) . ?
C110 C109 1.440(15) . ?
C122 C124 1.403(17) . ?
C122 C121 1.413(16) . ?
C128 H128 0.9300 . ?
C51 H51 0.9300 . ?
C51 C50 1.336(13) . ?
C108 H108 0.9300 . ?
C108 C109 1.303(15) . ?
C108 C106 1.463(15) . ?
C77 H77 0.9300 . ?
C115 H115 0.9300 . ?
C115 C116 1.396(12) . ?
C70 H70 0.9300 . ?
C70 C71 1.389(14) . ?
C117 H117 0.9300 . ?
C117 C116 1.356(14) . ?
C10 H10 0.9300 . ?
C10 C8 1.406(16) . ?
C10 C11 1.350(17) . ?
C1 H1 0.9300 . ?
C1 C2 1.403(12) . ?
C109 H109 0.9300 . ?
C8 C7 1.426(16) . ?
C120 H120 0.9300 . ?
C120 C121 1.359(17) . ?
C50 H50 0.9300 . ?
C133 H133 0.9300 . ?
C75 H75 0.9300 . ?
C95 H95A 0.9700 . ?
C95 H95B 0.9700 . ?
C60 H60 0.9300 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 H21C 0.9700 . ?
C21 H21D 0.9700 . ?
C21 S1 1.750(17) . ?
C150 H150 0.9300 . ?
C150 C149 1.391(10) . ?
C04T H04A 0.9700 . ?
C04T H04B 0.9700 . ?
C04T H04C 0.9700 . ?
C04T H04D 0.9700 . ?
C04T S3A 1.654(16) . ?
C124 H124 0.9300 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 H20C 0.9700 . ?
C20 H20D 0.9700 . ?
C20 S1 1.914(14) . ?
C46 H46 0.9300 . ?
C11 H11 0.9300 . ?
C94 H94A 0.9700 . ?
C94 H94B 0.9700 . ?
C67 H67 0.9300 . ?
C67 C66 1.404(14) . ?
C67 C68 1.399(13) . ?
C116 H116 0.9300 . ?
C66 C71 1.343(15) . ?
C66 C65 1.520(15) . ?
C149 H149 0.9300 . ?
C2 H2 0.9300 . ?
C2 C3 1.369(16) . ?
C121 H121 0.9300 . ?
C71 H71 0.9300 . ?
C68 H68 0.9300 . ?
C106 C107 1.375(13) . ?
C106 C105 1.393(15) . ?
C114 H114 0.9300 . ?
C114 C113 1.371(17) . ?
C126 H126 0.9300 . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C3 H3 0.9300 . ?
C144 H144 0.9300 . ?
C147 H14A 0.9700 . ?
C147 H14B 0.9700 . ?
C79 H79A 0.9700 . ?
C79 H79B 0.9700 . ?
C79 H79C 0.9700 . ?
C79 H79D 0.9700 . ?
C79 S3A 1.825(16) . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C103 H103 0.9300 . ?
C103 C104 1.410(17) . ?
C7 H7 0.9300 . ?
C146 H14C 0.9700 . ?
C146 H14D 0.9700 . ?
C105 H105 0.9300 . ?
C105 C104 1.360(18) . ?
C113 H113 0.9300 . ?
C104 H104 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O18 Pr4 N10 101.28(17) 2_656 . ?
O18 Pr4 N9 69.36(16) 2_656 . ?
O18 Pr4 C87 25.65(17) 2_656 2_656 ?
N10 Pr4 C87 89.76(18) . 2_656 ?
O17 Pr4 O18 51.64(15) 2_656 2_656 ?
O17 Pr4 N10 75.02(17) 2_656 . ?
O17 Pr4 N9 94.34(17) 2_656 . ?
O17 Pr4 C87 26.12(17) 2_656 2_656 ?
O12 Pr4 O18 77.97(16) . 2_656 ?
O12 Pr4 N10 149.09(16) . . ?
O12 Pr4 O17 81.04(16) . 2_656 ?
O12 Pr4 O2 78.25(16) . 1_646 ?
O12 Pr4 N9 140.98(16) . . ?
O12 Pr4 C87 76.40(17) . 2_656 ?
O12 Pr4 O22 122.15(18) . . ?
O2 Pr4 O18 133.47(17) 1_646 2_656 ?
O2 Pr4 N10 80.61(16) 1_646 . ?
O2 Pr4 O17 85.48(17) 1_646 2_656 ?
O2 Pr4 N9 140.36(16) 1_646 . ?
O2 Pr4 C87 109.31(19) 1_646 2_656 ?
O19 Pr4 O18 82.88(18) . 2_656 ?
O19 Pr4 N10 135.56(17) . . ?
O19 Pr4 O17 132.28(18) . 2_656 ?
O19 Pr4 O12 75.31(17) . . ?
O19 Pr4 O2 127.83(18) . 1_646 ?
O19 Pr4 N9 79.93(17) . . ?
O19 Pr4 C87 107.0(2) . 2_656 ?
O19 Pr4 O22 79.8(2) . . ?
N9 Pr4 N10 61.31(16) . . ?
N9 Pr4 C87 82.70(18) . 2_656 ?
O22 Pr4 O18 148.32(16) . 2_656 ?
O22 Pr4 N10 74.07(19) . . ?
O22 Pr4 O17 146.67(18) . 2_656 ?
O22 Pr4 O2 77.51(18) . 1_646 ?
O22 Pr4 N9 81.56(17) . . ?
O22 Pr4 C87 161.44(18) . 2_656 ?
O3 Pr2 O4 52.07(16) 2_565 2_565 ?
O3 Pr2 N4 74.30(16) 2_565 . ?
O3 Pr2 N3 97.19(18) 2_565 . ?
O3 Pr2 C44 26.17(17) 2_565 2_565 ?
O5 Pr2 O3 80.69(17) . 2_565 ?
O5 Pr2 O10 80.76(16) . . ?
O5 Pr2 O4 77.31(17) . 2_565 ?
O5 Pr2 N4 149.73(16) . . ?
O5 Pr2 N3 139.74(16) . . ?
O5 Pr2 C44 75.56(17) . 2_565 ?
O10 Pr2 O3 81.26(17) . 2_565 ?
O10 Pr2 O4 130.73(17) . 2_565 ?
O10 Pr2 N4 78.85(16) . . ?
O10 Pr2 N3 139.05(17) . . ?
O10 Pr2 C44 105.55(19) . 2_565 ?
O4 Pr2 N4 99.67(17) 2_565 . ?
O4 Pr2 N3 70.43(17) 2_565 . ?
O4 Pr2 C44 26.08(17) 2_565 2_565 ?
O8 Pr2 O3 133.21(18) . 2_565 ?
O8 Pr2 O5 74.35(17) . . ?
O8 Pr2 O10 131.01(19) . . ?
O8 Pr2 O4 83.79(19) . 2_565 ?
O8 Pr2 N4 135.73(17) . . ?
O8 Pr2 N3 78.75(18) . . ?
O8 Pr2 C44 108.0(2) . 2_565 ?
N4 Pr2 N3 61.70(16) . . ?
N4 Pr2 C44 88.65(18) . 2_565 ?
N3 Pr2 C44 85.13(18) . 2_565 ?
O13 Pr2 O3 147.44(19) . 2_565 ?
O13 Pr2 O5 120.42(19) . . ?
O13 Pr2 O10 78.58(18) . . ?
O13 Pr2 O4 149.84(17) . 2_565 ?
O13 Pr2 O8 78.8(2) . . ?
O13 Pr2 N4 76.89(19) . . ?
O13 Pr2 N3 82.05(18) . . ?
O13 Pr2 C44 164.02(19) . 2_565 ?
O20 Pr3 O11 75.72(17) . . ?
O20 Pr3 O26 76.25(17) . . ?
O20 Pr3 H26A 83.5 . . ?
O20 Pr3 N5 75.74(18) . . ?
O20 Pr3 N6 133.3(2) . . ?
O11 Pr3 O26 135.02(17) . . ?
O11 Pr3 H26A 118.8 . . ?
O11 Pr3 N5 67.18(18) . . ?
O11 Pr3 N6 73.27(17) . . ?
O1 Pr3 O20 118.17(18) 1_646 . ?
O1 Pr3 O11 76.84(18) 1_646 . ?
O1 Pr3 O23 83.35(19) 1_646 1_655 ?
O1 Pr3 O26 148.03(19) 1_646 . ?
O1 Pr3 H26A 156.9 1_646 . ?
O1 Pr3 N5 136.85(19) 1_646 . ?
O1 Pr3 N6 87.4(2) 1_646 . ?
O23 Pr3 O20 144.09(18) 1_655 . ?
O23 Pr3 O11 139.78(17) 1_655 . ?
O23 Pr3 O26 71.98(18) 1_655 . ?
O23 Pr3 H26A 73.9 1_655 . ?
O23 Pr3 N5 109.2(2) 1_655 . ?
O23 Pr3 N6 71.2(2) 1_655 . ?
O26 Pr3 H26A 23.3 . . ?
O26 Pr3 N5 72.26(19) . . ?
O26 Pr3 N6 102.91(19) . . ?
O21 Pr3 O20 79.11(18) . . ?
O21 Pr3 O11 126.65(18) . . ?
O21 Pr3 O1 75.01(19) . 1_646 ?
O21 Pr3 O23 79.66(19) . 1_655 ?
O21 Pr3 O26 80.70(19) . . ?
O21 Pr3 H26A 103.9 . . ?
O21 Pr3 N5 146.59(18) . . ?
O21 Pr3 N6 147.5(2) . . ?
N5 Pr3 H26A 51.9 . . ?
N6 Pr3 H26A 81.8 . . ?
N6 Pr3 N5 60.4(2) . . ?
O9 Pr1 O6 78.86(18) . . ?
O9 Pr1 O7 119.9(2) . . ?
O9 Pr1 O14 79.27(19) . . ?
O9 Pr1 O15 129.03(17) . 2_566 ?
O9 Pr1 O16 77.42(18) . 2_566 ?
O9 Pr1 N1 142.74(19) . . ?
O9 Pr1 N2 91.6(2) . . ?
O9 Pr1 C028 102.4(2) . 2_566 ?
O6 Pr1 O14 133.43(18) . . ?
O6 Pr1 O15 145.63(17) . 2_566 ?
O6 Pr1 O16 140.73(17) . 2_566 ?
O6 Pr1 N1 70.38(18) . . ?
O6 Pr1 N2 76.42(18) . . ?
O6 Pr1 C028 155.38(18) . 2_566 ?
O7 Pr1 O6 79.37(18) . . ?
O7 Pr1 O14 76.9(2) . . ?
O7 Pr1 O15 97.77(19) . 2_566 ?
O7 Pr1 O16 139.84(19) . 2_566 ?
O7 Pr1 N1 74.98(19) . . ?
O7 Pr1 N2 135.1(2) . . ?
O7 Pr1 C028 119.0(2) . 2_566 ?
O14 Pr1 O15 77.4(2) . 2_566 ?
O14 Pr1 O16 71.18(19) . 2_566 ?
O14 Pr1 N1 137.6(2) . . ?
O14 Pr1 N2 144.6(2) . . ?
O14 Pr1 C028 70.0(2) . 2_566 ?
O15 Pr1 O16 52.28(16) 2_566 2_566 ?
O15 Pr1 N1 75.78(18) 2_566 . ?
O15 Pr1 N2 82.45(19) 2_566 . ?
O15 Pr1 C028 26.72(18) 2_566 2_566 ?
O16 Pr1 N1 114.42(18) 2_566 . ?
O16 Pr1 N2 73.5(2) 2_566 . ?
O16 Pr1 C028 25.78(18) 2_566 2_566 ?
N1 Pr1 C028 97.35(19) . 2_566 ?
N2 Pr1 N1 61.5(2) . . ?
N2 Pr1 C028 79.0(2) . 2_566 ?
C37 S2 C36 101.0(4) . . ?
C95 S5 C94 100.6(5) . . ?
C146 S4 C147 101.4(5) . . ?
C79 S3 C04T 103.0(5) . . ?
C21 S1A C20 102.0(5) . . ?
C65 S6 C64 101.7(6) . . ?
C44 O3 Pr2 94.3(4) . 2_565 ?
C87 O18 Pr4 91.4(4) . 2_656 ?
C13 O5 Pr2 127.2(4) . . ?
C72 O10 Pr2 121.0(4) . . ?
C44 O4 Pr2 91.2(4) . 2_565 ?
C135 N10 Pr4 120.6(4) . . ?
C138 N10 Pr4 121.0(4) . . ?
C138 N10 C135 118.2(6) . . ?
C87 O17 Pr4 96.2(4) . 2_656 ?
C102 O20 Pr3 129.4(4) . . ?
C86 O12 Pr4 126.4(4) . . ?
C86 O11 Pr3 141.0(4) . . ?
C72 O9 Pr1 170.3(5) . . ?
C13 O6 Pr1 139.7(4) . . ?
C28 O2 Pr4 124.6(4) . 1_464 ?
C28 O1 Pr3 165.9(5) . 1_464 ?
C29 O8 Pr2 153.2(5) . . ?
C102 O19 Pr4 156.2(5) . . ?
C154 O23 Pr3 138.4(5) . 1_455 ?
C29 O7 Pr1 126.3(5) . . ?
C57 O14 Pr1 124.1(5) . . ?
C53 N4 Pr2 120.4(4) . . ?
C56 N4 Pr2 121.6(4) . . ?
C56 N4 C53 117.7(6) . . ?
C127 N9 Pr4 122.3(5) . . ?
C127 N9 C131 116.8(6) . . ?
C131 N9 Pr4 120.9(4) . . ?
Pr3 O26 H26A 70.3 . . ?
Pr3 O26 H26B 109.9 . . ?
H26A O26 H26B 88.1 . . ?
C028 O15 Pr1 93.0(4) . 2_566 ?
C028 O16 Pr1 92.4(4) . 2_566 ?
O18 C87 Pr4 63.0(4) . 2_656 ?
O18 C87 O17 120.2(6) . . ?
O18 C87 C88 120.6(6) . . ?
O17 C87 Pr4 57.7(3) . 2_656 ?
O17 C87 C88 119.3(6) . . ?
C88 C87 Pr4 173.0(5) . 2_656 ?
C139 O21 Pr3 133.0(5) . . ?
C139 O22 Pr4 147.7(5) . . ?
C5 N1 Pr1 119.2(5) . . ?
C1 N1 Pr1 122.5(5) . . ?
C1 N1 C5 117.5(7) . . ?
C49 N3 Pr2 120.9(4) . . ?
C45 N3 Pr2 122.1(4) . . ?
C45 N3 C49 117.0(6) . . ?
O3 C44 Pr2 59.5(4) . 2_565 ?
O3 C44 C41 118.9(6) . . ?
O4 C44 Pr2 62.8(4) . 2_565 ?
O4 C44 O3 121.6(7) . . ?
O4 C44 C41 119.5(6) . . ?
C41 C44 Pr2 170.5(4) . 2_565 ?
C99 C100 H100 120.1 . . ?
C101 C100 H100 120.1 . . ?
C101 C100 C99 119.8(7) . . ?
C57 O13 Pr2 155.6(5) . . ?
N10 C135 C131 118.1(6) . . ?
N10 C135 C134 122.6(6) . . ?
C134 C135 C131 119.2(6) . . ?
H25A O25 H25B 109.5 . . ?
C9 N2 Pr1 122.7(5) . . ?
C12 N2 Pr1 120.6(6) . . ?
C12 N2 C9 116.3(7) . . ?
C100 C99 C102 120.1(6) . . ?
C98 C99 C100 118.9(6) . . ?
C98 C99 C102 120.9(6) . . ?
C119 N5 Pr3 119.7(5) . . ?
C115 N5 Pr3 122.7(5) . . ?
C115 N5 C119 117.1(7) . . ?
C88 C89 H89 119.9 . . ?
C90 C89 H89 119.9 . . ?
C90 C89 C88 120.3(8) . . ?
C123 N6 Pr3 122.8(5) . . ?
C126 N6 Pr3 119.1(6) . . ?
C126 N6 C123 117.9(7) . . ?
C59 C58 C57 119.7(7) . . ?
C63 C58 C59 118.3(7) . . ?
C63 C58 C57 121.9(8) . . ?
N10 C138 H138 118.5 . . ?
N10 C138 C137 122.9(7) . . ?
C137 C138 H138 118.5 . . ?
C30 C35 H35 120.1 . . ?
C34 C35 H35 120.1 . . ?
C34 C35 C30 119.8(7) . . ?
N4 C53 C49 118.4(6) . . ?
N4 C53 C52 122.6(6) . . ?
C52 C53 C49 119.0(6) . . ?
C100 C101 H101 119.5 . . ?
C100 C101 C96 120.9(7) . . ?
C96 C101 H101 119.5 . . ?
N9 C127 H127 118.0 . . ?
N9 C127 C128 124.0(7) . . ?
C128 C127 H127 118.0 . . ?
C89 C88 C87 120.1(7) . . ?
C93 C88 C87 121.7(7) . . ?
C93 C88 C89 118.1(7) . . ?
C35 C30 C29 120.0(7) . . ?
C31 C30 C35 119.4(6) . . ?
C31 C30 C29 120.5(6) . . ?
C26 C25 C28 120.1(6) . . ?
C24 C25 C26 119.0(6) . . ?
C24 C25 C28 120.9(6) . . ?
C15 C14 C13 120.6(7) . . ?
C19 C14 C13 120.5(6) . . ?
C19 C14 C15 118.8(7) . . ?
O10 C72 O9 122.8(6) . . ?
O10 C72 C73 118.5(6) . . ?
O9 C72 C73 118.7(6) . . ?
C42 C41 C44 120.1(6) . . ?
C40 C41 C44 121.1(7) . . ?
C40 C41 C42 118.8(7) . . ?
O20 C102 O19 125.2(6) . . ?
O20 C102 C99 119.2(6) . . ?
O19 C102 C99 115.6(6) . . ?
C78 C73 C72 119.8(6) . . ?
C74 C73 C72 121.4(6) . . ?
C74 C73 C78 118.8(6) . . ?
N3 C49 C53 117.8(5) . . ?
N3 C49 C48 123.0(6) . . ?
C48 C49 C53 119.2(6) . . ?
C141 C140 C139 120.4(7) . . ?
C145 C140 C139 121.5(7) . . ?
C145 C140 C141 118.0(7) . . ?
C73 C78 H78 119.2 . . ?
C77 C78 C73 121.5(6) . . ?
C77 C78 H78 119.2 . . ?
O8 C29 C30 116.4(7) . . ?
O7 C29 O8 126.1(6) . . ?
O7 C29 C30 117.5(6) . . ?
C82 C83 C86 120.6(6) . . ?
C84 C83 C86 121.9(7) . . ?
C84 C83 C82 117.5(7) . . ?
N9 C131 C135 118.0(5) . . ?
N9 C131 C130 123.1(6) . . ?
C130 C131 C135 118.9(6) . . ?
C101 C96 C95 120.4(7) . . ?
C97 C96 C101 119.2(7) . . ?
C97 C96 C95 120.4(8) . . ?
O12 C86 C83 117.6(6) . . ?
O11 C86 O12 125.2(6) . . ?
O11 C86 C83 117.2(6) . . ?
O5 C13 C14 118.2(6) . . ?
O6 C13 O5 123.7(6) . . ?
O6 C13 C14 118.2(6) . . ?
C25 C26 H26 119.4 . . ?
C27 C26 C25 121.1(7) . . ?
C27 C26 H26 119.4 . . ?
C35 C34 H34 119.4 . . ?
C33 C34 C35 121.2(7) . . ?
C33 C34 H34 119.4 . . ?
C34 C33 C32 118.4(7) . . ?
C34 C33 C36 120.6(7) . . ?
C32 C33 C36 120.8(7) . . ?
N1 C5 C9 117.6(7) . . ?
N1 C5 C4 123.8(8) . . ?
C4 C5 C9 118.6(8) . . ?
O21 C139 C140 117.0(7) . . ?
O22 C139 O21 125.1(7) . . ?
O22 C139 C140 117.9(7) . . ?
C114 N8 C111 117.9(10) . . ?
O15 C028 Pr1 60.3(4) . 2_566 ?
O15 C028 C69 118.6(7) . . ?
O16 C028 Pr1 61.8(4) . 2_566 ?
O16 C028 O15 121.3(7) . . ?
O16 C028 C69 119.9(7) . . ?
C69 C028 Pr1 166.4(5) . 2_566 ?
C16 C17 C18 120.5(8) . . ?
C16 C17 C20 119.8(9) . . ?
C18 C17 C20 119.6(10) . . ?
N3 C45 H45 117.6 . . ?
N3 C45 C46 124.8(7) . . ?
C46 C45 H45 117.6 . . ?
C58 C59 H59 119.6 . . ?
C60 C59 C58 120.8(8) . . ?
C60 C59 H59 119.6 . . ?
O14 C57 O13 125.2(7) . . ?
O14 C57 C58 117.6(7) . . ?
O13 C57 C58 117.1(7) . . ?
C41 C42 H42 120.1 . . ?
C43 C42 C41 119.7(7) . . ?
C43 C42 H42 120.1 . . ?
C138 C137 H137 120.1 . . ?
C136 C137 C138 119.8(7) . . ?
C136 C137 H137 120.1 . . ?
N5 C119 C123 117.6(7) . . ?
N5 C119 C118 122.8(8) . . ?
C118 C119 C123 119.6(7) . . ?
C83 C82 H82 119.6 . . ?
C81 C82 C83 120.9(7) . . ?
C81 C82 H82 119.6 . . ?
N2 C9 C5 117.5(6) . . ?
N2 C9 C8 123.0(8) . . ?
C8 C9 C5 119.5(8) . . ?
C103 N7 C107 115.1(10) . . ?
O2 C28 O1 124.8(6) . . ?
O2 C28 C25 117.8(6) . . ?
O1 C28 C25 117.4(7) . . ?
C73 C74 H74 120.6 . . ?
C73 C74 C75 118.9(7) . . ?
C75 C74 H74 120.6 . . ?
C5 C4 C6 121.1(10) . . ?
C3 C4 C5 116.6(9) . . ?
C3 C4 C6 122.3(10) . . ?
C30 C31 H31 120.2 . . ?
C32 C31 C30 119.5(7) . . ?
C32 C31 H31 120.2 . . ?
C53 C52 C54 117.7(6) . . ?
C53 C52 C51 119.8(7) . . ?
C54 C52 C51 122.5(7) . . ?
C39 C38 C37 120.9(8) . . ?
C39 C38 C43 117.0(8) . . ?
C43 C38 C37 122.1(8) . . ?
C52 C54 H54 120.4 . . ?
C55 C54 C52 119.3(7) . . ?
C55 C54 H54 120.4 . . ?
C14 C15 H15 119.9 . . ?
C16 C15 C14 120.1(8) . . ?
C16 C15 H15 119.9 . . ?
C70 C69 C028 119.2(8) . . ?
C68 C69 C028 121.1(7) . . ?
C68 C69 C70 119.7(8) . . ?
C88 C93 H93 118.9 . . ?
C92 C93 C88 122.3(9) . . ?
C92 C93 H93 118.9 . . ?
C49 C48 C50 119.7(7) . . ?
C47 C48 C49 117.1(7) . . ?
C47 C48 C50 123.3(7) . . ?
C33 C32 H32 119.2 . . ?
C31 C32 C33 121.6(7) . . ?
C31 C32 H32 119.2 . . ?
N6 C123 C119 118.4(6) . . ?
N6 C123 C122 123.3(9) . . ?
C122 C123 C119 118.3(9) . . ?
C148 C153 H153 118.9 . . ?
C148 C153 C152 122.1(9) . . ?
C152 C153 H153 118.9 . . ?
C131 C130 C129 117.1(7) . . ?
C131 C130 C132 120.8(7) . . ?
C129 C130 C132 122.1(7) . . ?
C137 C136 H136 120.2 . . ?
C137 C136 C134 119.7(7) . . ?
C134 C136 H136 120.2 . . ?
N4 C56 H56 118.0 . . ?
N4 C56 C55 124.0(7) . . ?
C55 C56 H56 118.0 . . ?
C26 C27 H27 119.3 . . ?
C26 C27 C22 121.3(8) . . ?
C22 C27 H27 119.3 . . ?
C130 C129 H129 120.4 . . ?
C128 C129 C130 119.2(7) . . ?
C128 C129 H129 120.4 . . ?
C140 C141 H141 120.0 . . ?
C142 C141 C140 120.0(8) . . ?
C142 C141 H141 120.0 . . ?
C117 C118 C119 117.2(8) . . ?
C117 C118 C120 123.5(10) . . ?
C120 C118 C119 119.3(10) . . ?
C25 C24 H24 120.5 . . ?
C25 C24 C23 119.0(8) . . ?
C23 C24 H24 120.5 . . ?
C96 C97 H97 119.8 . . ?
C96 C97 C98 120.5(8) . . ?
C98 C97 H97 119.8 . . ?
O23 C154 C151 117.7(7) . . ?
O24 C154 O23 124.5(7) . . ?
O24 C154 C151 117.7(7) . . ?
C135 C134 C136 116.7(6) . . ?
C135 C134 C133 120.4(7) . . ?
C133 C134 C136 122.8(7) . . ?
N2 C12 H12 118.0 . . ?
N2 C12 C11 124.1(10) . . ?
C11 C12 H12 118.0 . . ?
C89 C90 H90 119.7 . . ?
C89 C90 C91 120.7(9) . . ?
C91 C90 H90 119.7 . . ?
C152 C151 C154 121.8(7) . . ?
C152 C151 C150 117.2(7) . . ?
C150 C151 C154 121.1(7) . . ?
C142 C143 C144 119.0(8) . . ?
C142 C143 C146 118.3(9) . . ?
C144 C143 C146 122.6(9) . . ?
C82 C81 H81 119.7 . . ?
C80 C81 C82 120.5(8) . . ?
C80 C81 H81 119.7 . . ?
C83 C84 H84 119.7 . . ?
C83 C84 C85 120.5(8) . . ?
C85 C84 H84 119.7 . . ?
C27 C22 C23 118.0(7) . . ?
C27 C22 C21 122.6(9) . . ?
C23 C22 C21 119.4(9) . . ?
C48 C47 H47 120.1 . . ?
C46 C47 C48 119.8(7) . . ?
C46 C47 H47 120.1 . . ?
C141 C142 H142 119.2 . . ?
C143 C142 C141 121.6(8) . . ?
C143 C142 H142 119.2 . . ?
S2 C36 H36A 109.0 . . ?
S2 C36 H36B 109.0 . . ?
C33 C36 S2 113.0(6) . . ?
C33 C36 H36A 109.0 . . ?
C33 C36 H36B 109.0 . . ?
H36A C36 H36B 107.8 . . ?
C17 C16 C15 121.0(8) . . ?
C17 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
N8 C111 C110 123.1(9) . . ?
N8 C111 C107 118.5(9) . . ?
C110 C111 C107 118.4(8) . . ?
C58 C63 H63 119.8 . . ?
C58 C63 C62 120.4(9) . . ?
C62 C63 H63 119.8 . . ?
C93 C92 H92 119.7 . . ?
C93 C92 C91 120.6(9) . . ?
C91 C92 H92 119.7 . . ?
C130 C132 H132 120.3 . . ?
C133 C132 C130 119.4(7) . . ?
C133 C132 H132 120.3 . . ?
C14 C19 H19 119.9 . . ?
C14 C19 C18 120.1(7) . . ?
C18 C19 H19 119.9 . . ?
C153 C148 C149 117.8(7) . . ?
C153 C148 C147 120.9(9) . . ?
C149 C148 C147 121.3(8) . . ?
S2 C37 H37A 108.0 . . ?
S2 C37 H37B 108.0 . . ?
C38 C37 S2 117.0(6) . . ?
C38 C37 H37A 108.0 . . ?
C38 C37 H37B 108.0 . . ?
H37A C37 H37B 107.3 . . ?
C54 C55 C56 118.7(7) . . ?
C54 C55 H55 120.6 . . ?
C56 C55 H55 120.6 . . ?
C38 C39 H39 119.1 . . ?
C38 C39 C40 121.9(8) . . ?
C40 C39 H39 119.1 . . ?
C81 C80 C79 118.6(9) . . ?
C85 C80 C81 118.2(8) . . ?
C85 C80 C79 123.1(9) . . ?
C77 C76 C04T 121.0(8) . . ?
C75 C76 C77 119.1(6) . . ?
C75 C76 C04T 119.8(8) . . ?
C62 C61 C64 121.7(9) . . ?
C60 C61 C62 118.7(8) . . ?
C60 C61 C64 119.6(10) . . ?
C99 C98 C97 120.7(7) . . ?
C99 C98 H98 119.7 . . ?
C97 C98 H98 119.7 . . ?
C42 C43 C38 121.5(8) . . ?
C42 C43 H43 119.3 . . ?
C38 C43 H43 119.3 . . ?
C41 C40 C39 121.0(8) . . ?
C41 C40 H40 119.5 . . ?
C39 C40 H40 119.5 . . ?
C84 C85 H85 118.9 . . ?
C80 C85 C84 122.3(8) . . ?
C80 C85 H85 118.9 . . ?
C140 C145 H145 119.8 . . ?
C140 C145 C144 120.4(8) . . ?
C144 C145 H145 119.8 . . ?
C90 C91 C92 117.9(8) . . ?
C90 C91 C94 121.9(10) . . ?
C92 C91 C94 120.2(9) . . ?
C110 C112 H112 121.1 . . ?
C113 C112 H112 121.1 . . ?
C113 C112 C110 117.8(11) . . ?
C63 C62 C61 120.9(8) . . ?
C63 C62 H62 119.5 . . ?
C61 C62 H62 119.5 . . ?
C153 C152 H152 119.4 . . ?
C151 C152 C153 121.3(8) . . ?
C151 C152 H152 119.4 . . ?
C24 C23 H23 119.3 . . ?
C22 C23 C24 121.5(9) . . ?
C22 C23 H23 119.3 . . ?
C17 C18 C19 119.4(8) . . ?
C17 C18 H18 120.3 . . ?
C19 C18 H18 120.3 . . ?
C124 C125 H125 120.3 . . ?
C124 C125 C126 119.4(11) . . ?
C126 C125 H125 120.3 . . ?
C4 C6 H6 120.3 . . ?
C7 C6 C4 119.5(10) . . ?
C7 C6 H6 120.3 . . ?
C111 C110 C109 120.2(9) . . ?
C112 C110 C111 117.8(10) . . ?
C112 C110 C109 121.9(11) . . ?
C123 C122 C121 120.7(10) . . ?
C124 C122 C123 116.5(10) . . ?
C124 C122 C121 122.8(9) . . ?
C127 C128 H128 120.1 . . ?
C129 C128 C127 119.9(7) . . ?
C129 C128 H128 120.1 . . ?
C52 C51 H51 119.2 . . ?
C50 C51 C52 121.6(7) . . ?
C50 C51 H51 119.2 . . ?
C109 C108 H108 119.8 . . ?
C109 C108 C106 120.4(10) . . ?
C106 C108 H108 119.8 . . ?
C78 C77 C76 119.7(7) . . ?
C78 C77 H77 120.1 . . ?
C76 C77 H77 120.1 . . ?
N5 C115 H115 118.1 . . ?
N5 C115 C116 123.9(8) . . ?
C116 C115 H115 118.1 . . ?
C69 C70 H70 120.2 . . ?
C71 C70 C69 119.6(10) . . ?
C71 C70 H70 120.2 . . ?
C118 C117 H117 119.9 . . ?
C116 C117 C118 120.1(9) . . ?
C116 C117 H117 119.9 . . ?
C8 C10 H10 120.3 . . ?
C11 C10 H10 120.3 . . ?
C11 C10 C8 119.5(9) . . ?
N1 C1 H1 118.6 . . ?
N1 C1 C2 122.7(9) . . ?
C2 C1 H1 118.6 . . ?
C110 C109 H109 119.3 . . ?
C108 C109 C110 121.3(10) . . ?
C108 C109 H109 119.3 . . ?
C9 C8 C10 117.7(10) . . ?
C9 C8 C7 119.7(11) . . ?
C10 C8 C7 122.6(9) . . ?
C118 C120 H120 119.3 . . ?
C121 C120 C118 121.3(10) . . ?
C121 C120 H120 119.3 . . ?
C48 C50 H50 119.7 . . ?
C51 C50 C48 120.6(7) . . ?
C51 C50 H50 119.7 . . ?
C134 C133 H133 119.4 . . ?
C132 C133 C134 121.2(8) . . ?
C132 C133 H133 119.4 . . ?
C74 C75 H75 119.1 . . ?
C76 C75 C74 121.9(8) . . ?
C76 C75 H75 119.1 . . ?
S5 C95 H95A 108.9 . . ?
S5 C95 H95B 108.9 . . ?
C96 C95 S5 113.3(6) . . ?
C96 C95 H95A 108.9 . . ?
C96 C95 H95B 108.9 . . ?
H95A C95 H95B 107.7 . . ?
C59 C60 H60 119.6 . . ?
C61 C60 C59 120.8(9) . . ?
C61 C60 H60 119.6 . . ?
S1A C21 H21A 109.3 . . ?
S1A C21 H21B 109.3 . . ?
C22 C21 S1A 111.5(7) . . ?
C22 C21 H21A 109.3 . . ?
C22 C21 H21B 109.3 . . ?
C22 C21 H21C 108.8 . . ?
C22 C21 H21D 108.8 . . ?
C22 C21 S1 113.8(9) . . ?
H21A C21 H21B 108.0 . . ?
H21C C21 H21D 107.7 . . ?
S1 C21 H21C 108.8 . . ?
S1 C21 H21D 108.8 . . ?
C151 C150 H150 119.7 . . ?
C149 C150 C151 120.7(8) . . ?
C149 C150 H150 119.7 . . ?
S3 C04T H04A 110.1 . . ?
S3 C04T H04B 110.1 . . ?
C76 C04T S3 107.8(7) . . ?
C76 C04T H04A 110.1 . . ?
C76 C04T H04B 110.1 . . ?
C76 C04T H04C 106.9 . . ?
C76 C04T H04D 106.9 . . ?
C76 C04T S3A 121.7(8) . . ?
H04A C04T H04B 108.5 . . ?
H04C C04T H04D 106.7 . . ?
S3A C04T H04C 106.9 . . ?
S3A C04T H04D 106.9 . . ?
C125 C124 C122 120.3(9) . . ?
C125 C124 H124 119.8 . . ?
C122 C124 H124 119.8 . . ?
S1A C20 H20A 108.9 . . ?
S1A C20 H20B 108.9 . . ?
C17 C20 S1A 113.4(7) . . ?
C17 C20 H20A 108.9 . . ?
C17 C20 H20B 108.9 . . ?
C17 C20 H20C 109.2 . . ?
C17 C20 H20D 109.2 . . ?
C17 C20 S1 112.3(7) . . ?
H20A C20 H20B 107.7 . . ?
H20C C20 H20D 107.9 . . ?
S1 C20 H20C 109.2 . . ?
S1 C20 H20D 109.2 . . ?
C45 C46 C47 118.3(7) . . ?
C45 C46 H46 120.9 . . ?
C47 C46 H46 120.9 . . ?
C12 C11 H11 120.3 . . ?
C10 C11 C12 119.4(10) . . ?
C10 C11 H11 120.3 . . ?
S5 C94 H94A 107.9 . . ?
S5 C94 H94B 107.9 . . ?
C91 C94 S5 117.5(8) . . ?
C91 C94 H94A 107.9 . . ?
C91 C94 H94B 107.9 . . ?
H94A C94 H94B 107.2 . . ?
C66 C67 H67 119.9 . . ?
C68 C67 H67 119.9 . . ?
C68 C67 C66 120.2(9) . . ?
C115 C116 H116 120.5 . . ?
C117 C116 C115 118.9(10) . . ?
C117 C116 H116 120.5 . . ?
C67 C66 C65 121.6(11) . . ?
C71 C66 C67 118.6(9) . . ?
C71 C66 C65 119.8(11) . . ?
C148 C149 C150 121.0(8) . . ?
C148 C149 H149 119.5 . . ?
C150 C149 H149 119.5 . . ?
C1 C2 H2 121.0 . . ?
C3 C2 C1 117.9(9) . . ?
C3 C2 H2 121.0 . . ?
C122 C121 H121 119.6 . . ?
C120 C121 C122 120.8(9) . . ?
C120 C121 H121 119.6 . . ?
C70 C71 H71 119.1 . . ?
C66 C71 C70 121.9(11) . . ?
C66 C71 H71 119.1 . . ?
C69 C68 C67 120.0(9) . . ?
C69 C68 H68 120.0 . . ?
C67 C68 H68 120.0 . . ?
C107 C106 C108 120.6(10) . . ?
C107 C106 C105 118.7(10) . . ?
C105 C106 C108 120.7(10) . . ?
N8 C114 H114 118.7 . . ?
N8 C114 C113 122.6(11) . . ?
C113 C114 H114 118.7 . . ?
N6 C126 C125 122.6(11) . . ?
N6 C126 H126 118.7 . . ?
C125 C126 H126 118.7 . . ?
N7 C107 C111 117.1(9) . . ?
N7 C107 C106 123.9(10) . . ?
C106 C107 C111 119.0(9) . . ?
S6 C65 H65A 108.3 . . ?
S6 C65 H65B 108.3 . . ?
C66 C65 S6 115.8(9) . . ?
C66 C65 H65A 108.3 . . ?
C66 C65 H65B 108.3 . . ?
H65A C65 H65B 107.4 . . ?
C4 C3 H3 119.3 . . ?
C2 C3 C4 121.5(9) . . ?
C2 C3 H3 119.3 . . ?
C143 C144 C145 120.9(9) . . ?
C143 C144 H144 119.6 . . ?
C145 C144 H144 119.6 . . ?
C21 S1 C20 99.3(8) . . ?
S4 C147 H14A 108.5 . . ?
S4 C147 H14B 108.5 . . ?
C148 C147 S4 115.2(6) . . ?
C148 C147 H14A 108.5 . . ?
C148 C147 H14B 108.5 . . ?
H14A C147 H14B 107.5 . . ?
S3 C79 H79A 108.2 . . ?
S3 C79 H79B 108.2 . . ?
C80 C79 S3 116.3(7) . . ?
C80 C79 H79A 108.2 . . ?
C80 C79 H79B 108.2 . . ?
C80 C79 H79C 108.0 . . ?
C80 C79 H79D 108.0 . . ?
C80 C79 S3A 117.1(8) . . ?
H79A C79 H79B 107.4 . . ?
H79C C79 H79D 107.3 . . ?
S3A C79 H79C 108.0 . . ?
S3A C79 H79D 108.0 . . ?
S6 C64 H64A 109.0 . . ?
S6 C64 H64B 109.0 . . ?
C61 C64 S6 113.1(8) . . ?
C61 C64 H64A 109.0 . . ?
C61 C64 H64B 109.0 . . ?
H64A C64 H64B 107.8 . . ?
N7 C103 H103 117.1 . . ?
N7 C103 C104 125.7(12) . . ?
C104 C103 H103 117.1 . . ?
C6 C7 C8 121.6(9) . . ?
C6 C7 H7 119.2 . . ?
C8 C7 H7 119.2 . . ?
S4 C146 H14C 107.9 . . ?
S4 C146 H14D 107.9 . . ?
C143 C146 S4 117.6(8) . . ?
C143 C146 H14C 107.9 . . ?
C143 C146 H14D 107.9 . . ?
H14C C146 H14D 107.2 . . ?
C04T S3A C79 107.0(9) . . ?
C106 C105 H105 120.3 . . ?
C104 C105 C106 119.4(12) . . ?
C104 C105 H105 120.3 . . ?
C112 C113 H113 119.6 . . ?
C114 C113 C112 120.7(11) . . ?
C114 C113 H113 119.6 . . ?
C103 C104 H104 121.5 . . ?
C105 C104 C103 116.9(12) . . ?
C105 C104 H104 121.5 . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.422
_oxdiff_exptl_absorpt_empirical_full_min 0.450
####################################################################### 
# 
# 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_exp_311
_database_code_depnum_ccdc_archive 'CCDC 2076362'
loop_
_audit_author_name
_audit_author_address
Qian.Li
;Shenyang University of Chemical Technology
China
;
_audit_update_record             
;
2021-08-11 deposited with the CCDC.	2021-10-04 downloaded from the CCDC.
;
_audit_creation_date             2021-08-09
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C144 H106 Eu4 N8 O25 S6, 3(H2 O), C12 H8 N2'
_chemical_formula_sum            'C156 H120 Eu4 N10 O28 S6'
_chemical_formula_weight         3382.81
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Eu Eu -8.9294 11.1857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.49550(10)
_cell_length_b                   22.0977(3)
_cell_length_c                   29.0980(3)
_cell_angle_alpha                108.9420(10)
_cell_angle_beta                 90.1040(10)
_cell_angle_gamma                98.5400(10)
_cell_volume                     6903.91(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    42210
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      74.0510
_cell_measurement_theta_min      3.9250
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    14.316
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.41224
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.627
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3396
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0458
_diffrn_reflns_av_unetI/netI     0.0436
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            82789
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.415
_diffrn_reflns_theta_min         3.071
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     56.00  89.00   0.50    0.80    --    0.00  57.00  30.00   66
  2  ω     20.00  78.00   0.50    0.80    --    0.00  57.00 120.00  116
  3  ω    -88.00 -17.00   0.50    0.80    --    0.00 -38.00 150.00  142
  4  ω    -52.00  18.00   0.50    0.80    --    0.00 -38.00-120.00  140
  5  ω      8.00  33.00   0.50    0.80    --    0.00 -82.00 120.00   50
  6  ω    -89.00 -35.00   0.50    0.80    --    0.00 -82.00 120.00  108
  7  ω    -21.00  22.00   0.50    0.80    --    0.00  57.00  30.00   86
  8  ω    137.00 163.00   0.50    4.50    --   95.80  82.00 -90.00   52
  9  ω     78.00 104.00   0.50    4.50    --   95.80  82.00 -90.00   52
 10  ω     83.00 131.00   0.50    4.50    --   95.80 -82.00-150.00   96
 11  ω     92.00 125.00   0.50    4.50    --   95.80 -30.00-150.00   66
 12  ω     65.00 105.00   0.50    4.50    --   95.80  61.00-180.00   80
 13  ω    116.00 142.00   0.50    4.50    --   95.80  61.00-180.00   52
 14  ω     58.00 104.00   0.50    4.50    --   95.80 -82.00 -90.00   92
 15  ω      6.00  84.00   0.50    4.50    --   95.80 -30.00-150.00  156
 16  ω      7.00 133.00   0.50    4.50    --   95.80 -82.00   0.00  252
 17  ω     88.00 126.00   0.50    4.50    --   95.80 -45.00 150.00   76
 18  ω     21.00  65.00   0.50    4.50    --   95.80 -45.00 150.00   88
 19  ω     63.00 179.00   0.50    4.50    --   95.80  30.00  90.00  232
 20  ω     51.00 119.00   0.50    4.50    --   95.80 -82.00-180.00  136
 21  ω     56.00 105.00   0.50    4.50    --   95.80 -82.00  90.00   98
 22  ω      6.00  45.00   0.50    4.50    --   95.80 -82.00-180.00   78
 23  ω     43.00  77.00   0.50    4.50    --   95.80 -82.00 120.00   68
 24  ω     94.00 132.00   0.50    4.50    --   95.80 -82.00 120.00   76
 25  ω     16.00  41.00   0.50    4.50    --   95.80 -82.00 -30.00   50
 26  ω     79.00 105.00   0.50    4.50    --   95.80 -82.00 -30.00   52
 27  ω      9.00 108.00   0.50    4.50    --   95.80 -61.00   0.00  198
 28  ω      6.00  73.00   0.50    4.50    --   95.80 -82.00-150.00  134
 29  ω    111.00 149.00   0.50    4.50    --   95.80  61.00  30.00   76
 30  ω     81.00 180.00   0.50    4.50    --   95.80  30.00 120.00  198
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0053483000
_diffrn_orient_matrix_UB_12      0.0325700000
_diffrn_orient_matrix_UB_13      0.0556343000
_diffrn_orient_matrix_UB_21      0.0454666000
_diffrn_orient_matrix_UB_22      0.0660014000
_diffrn_orient_matrix_UB_23      -0.0060834000
_diffrn_orient_matrix_UB_31      -0.1277555000
_diffrn_orient_matrix_UB_32      0.0123634000
_diffrn_orient_matrix_UB_33      -0.0030004000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                24023
_reflns_number_total             27158
_reflns_odcompleteness_completeness 99.52
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         2.592
_refine_diff_density_min         -1.332
_refine_diff_density_rms         0.099
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1892
_refine_ls_number_reflns         27158
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0454
_refine_ls_R_factor_gt           0.0398
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.063
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0620P)²+5.7694P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1048
_refine_ls_wR_factor_ref         0.1078
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O25) \\sim Ueq, Uanis(O26) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.01
3. Others
 Sof(H76C)=Sof(H76D)=Sof(H77C)=Sof(H77D)=Sof(S2A)=1-FVAR(1)
 Sof(S2)=Sof(H76A)=Sof(H76B)=Sof(H77A)=Sof(H77B)=FVAR(1)
 Sof(O25)=Sof(H25A)=Sof(H25B)=1-FVAR(2)
 Sof(O25A)=Sof(H25C)=Sof(H25D)=FVAR(2)
 Sof(O26A)=Sof(H26C)=Sof(H26D)=1-FVAR(3)
 Sof(O26)=Sof(H26A)=Sof(H26B)=FVAR(3)
 Fixed Sof: S6A(0.5) S6(0.5) H13C(0.5) H13D(0.5) H13A(0.5) H13B(0.5) H13G(0.5)
 H13H(0.5) H13E(0.5) H13F(0.5)
4.a Free rotating group:
 O27(H27A,H27B), O25(H25A,H25B), O26(H26A,H26B), O25A(H25C,H25D), O26A(H26C,
 H26D)
4.b Rotating group:
 O28(H28A,H28B)
4.c Secondary CH2 refined with riding coordinates:
 C149(H14A,H14B), C148(H14C,H14D), C61(H61A,H61B), C20(H20A,H20B), C60(H60A,
 H60B), C21(H21A,H21B), C76(H76A,H76B), C76(H76C,H76D), C77(H77A,H77B),
 C77(H77C,H77D), C133(H13C,H13D), C133(H13A,H13B), C117(H11A,H11B), C132(H13G,
 H13H), C132(H13E,H13F), C116(H11C,H11D)
4.d Aromatic/amide H refined with riding coordinates:
 C55(H55), C147(H147), C154(H154), C143(H143), C40(H40), C146(H146), C39(H39),
 C64(H64), C66(H66), C56(H56), C31(H31), C152(H152), C29(H29), C80(H80),
 C98(H98), C97(H97), C75(H75), C27(H27), C15(H15), C138(H138), C38(H38),
 C99(H99), C71(H71), C111(H111), C63(H63), C127(H127), C151(H151), C26(H26),
 C91(H91), C131(H131), C155(H155), C82(H82), C106(H106), C108(H108), C144(H144),
  C47(H47), C16(H16), C136(H136), C19(H19), C30(H30), C59(H59), C87(H87),
 C58(H58), C96(H96), C50(H50), C18(H18), C128(H128), C34(H34), C67(H67),
 C107(H107), C85(H85), C114(H114), C74(H74), C43(H43), C42(H42), C115(H115),
 C94(H94), C135(H135), C86(H86), C95(H95), C52(H52), C24(H24), C103(H103),
 C72(H72), C139(H139), C122(H122), C79(H79), C102(H102), C23(H23), C83(H83),
 C41(H41), C112(H112), C3(H3), C35(H35), C120(H120), C1(H1), C123(H123),
 C46(H46), C6(H6), C51(H51), C12(H12), C7(H7), C119(H119), C90(H90), C130(H130),
  C10(H10), C2(H2), C11(H11)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Eu3 Eu 0.83691(2) 0.41267(2) 0.80026(2) 0.01410(5) Uani 1 1 d . . . . .
Eu1 Eu 0.33706(2) -0.06582(2) 0.29219(2) 0.01394(5) Uani 1 1 d . . . . .
Eu2 Eu 0.15789(2) 0.06271(2) 0.23890(2) 0.01701(5) Uani 1 1 d . . . . .
Eu4 Eu 0.65598(2) 0.52840(2) 0.74012(2) 0.01728(5) Uani 1 1 d . . . . .
S5 S 1.27412(8) 0.81014(4) 0.96583(3) 0.02714(19) Uani 1 1 d . . . . .
S1 S 0.59930(9) -0.10019(5) -0.03780(3) 0.0323(2) Uani 1 1 d . . . . .
S3 S 0.76264(10) 0.31746(5) 0.49020(4) 0.0375(2) Uani 1 1 d . . . . .
S2 S 0.17402(11) 0.18651(6) 0.57857(4) 0.0343(4) Uani 0.813(4) 1 d . . P A 1
S4 S 1.30181(14) 0.36128(8) 0.55200(5) 0.0609(4) Uani 1 1 d . . . . .
S6A S 0.66262(18) 0.71383(10) 1.06816(7) 0.0330(4) Uani 0.5 1 d . . P B 2
S6 S 0.72164(19) 0.63980(10) 1.08835(7) 0.0325(4) Uani 0.5 1 d . . P B 1
O19 O 1.1243(2) 0.58496(12) 1.11583(9) 0.0221(5) Uani 1 1 d . . . . .
O20 O 1.2209(2) 0.67558(11) 1.16666(9) 0.0204(5) Uani 1 1 d . . . . .
O11 O 0.7009(2) 0.34077(12) 0.73832(9) 0.0212(5) Uani 1 1 d . . . . .
O17 O 0.8634(2) 0.52600(11) 0.83523(9) 0.0211(5) Uani 1 1 d . . . . .
O9 O 0.1547(2) -0.04569(11) 0.32407(9) 0.0199(5) Uani 1 1 d . . . . .
O10 O 0.0988(2) 0.04138(12) 0.31266(9) 0.0222(5) Uani 1 1 d . . . . .
O5 O 0.3168(2) 0.11652(12) 0.29628(9) 0.0216(5) Uani 1 1 d . . . . .
O7 O 0.6292(2) 0.06638(12) 0.62253(9) 0.0216(5) Uani 1 1 d . . . . .
O12 O 0.6223(2) 0.41676(12) 0.71967(10) 0.0250(5) Uani 1 1 d . . . . .
O21 O 0.6574(2) 0.43683(11) 0.83427(9) 0.0208(5) Uani 1 1 d . . . . .
O24 O 1.1235(2) 0.94828(12) 1.21354(9) 0.0238(5) Uani 1 1 d . . . . .
O23 O 1.2035(2) 0.86901(12) 1.22723(9) 0.0208(5) Uani 1 1 d . . . . .
O8 O 0.7161(2) 0.15617(11) 0.67736(9) 0.0201(5) Uani 1 1 d . . . . .
O27 O 0.3542(3) 0.27049(13) 0.27770(11) 0.0329(6) Uani 1 1 d G . . . .
H27A H 0.426913 0.268380 0.273641 0.049 Uiso 1 1 d G U . . .
H27B H 0.343972 0.309859 0.286366 0.049 Uiso 1 1 d G U . . .
O18 O 0.8167(2) 0.58893(12) 0.79354(9) 0.0237(5) Uani 1 1 d . . . . .
O22 O 0.5957(2) 0.51738(12) 0.81526(9) 0.0225(5) Uani 1 1 d . . . . .
O1 O 0.3200(2) 0.03002(12) 0.19217(9) 0.0244(5) Uani 1 1 d . . . . .
O15 O 0.8216(2) 0.50191(13) 0.69265(10) 0.0276(6) Uani 1 1 d . . . . .
O3 O 1.0833(2) 0.04171(13) 0.15782(9) 0.0265(6) Uani 1 1 d . . . . .
O2 O 0.4012(2) -0.03168(13) 0.22712(9) 0.0246(5) Uani 1 1 d . . . . .
O14 O 1.4070(2) 0.51038(12) 0.34757(10) 0.0278(6) Uani 1 1 d . . . . .
O6 O 0.3631(2) 0.04531(11) 0.33063(9) 0.0220(5) Uani 1 1 d . . . . .
N3 N 0.4649(3) -0.15071(14) 0.24599(10) 0.0194(6) Uani 1 1 d . . . . .
O28 O 0.2214(2) 0.15978(12) 0.21764(10) 0.0271(6) Uani 1 1 d . . . . .
H28A H 0.172192 0.162214 0.196477 0.041 Uiso 1 1 d R U . . .
H28B H 0.220710 0.182627 0.252293 0.041 Uiso 1 1 d R U . . .
O4 O 1.0393(3) 0.13304(13) 0.14978(10) 0.0356(7) Uani 1 1 d . . . . .
O13 O 1.3420(2) 0.40575(12) 0.31248(9) 0.0260(6) Uani 1 1 d . . . . .
O16 O 0.8893(2) 0.44212(13) 0.73239(9) 0.0262(6) Uani 1 1 d . . . . .
N9 N 0.9630(3) 0.32558(14) 0.75843(10) 0.0194(6) Uani 1 1 d . . . . .
N8 N 0.5769(3) 0.63410(15) 0.79300(11) 0.0229(6) Uani 1 1 d . . . . .
N4 N 0.5622(3) -0.03872(14) 0.31525(10) 0.0197(6) Uani 1 1 d . . . . .
C156 C 1.1863(3) 0.64086(16) 1.12380(13) 0.0186(7) Uani 1 1 d . . . . .
N10 N 1.0636(3) 0.44379(14) 0.81954(10) 0.0197(6) Uani 1 1 d . . . . .
N6 N 0.0702(3) 0.16051(15) 0.30177(12) 0.0254(7) Uani 1 1 d . . . . .
C68 C 0.6843(3) 0.12379(17) 0.63348(13) 0.0192(7) Uani 1 1 d . . . . .
C153 C 1.2202(3) 0.66374(17) 1.08239(13) 0.0195(7) Uani 1 1 d . . . . .
C55 C 0.4653(3) 0.21639(17) 0.37010(14) 0.0225(7) Uani 1 1 d . . . . .
H55 H 0.455527 0.224468 0.341006 0.027 Uiso 1 1 calc R U . . .
N7 N 0.4354(3) 0.52688(15) 0.73450(11) 0.0236(6) Uani 1 1 d . . . . .
C147 C 0.9586(3) 0.69714(18) 0.86046(14) 0.0239(8) Uani 1 1 d . . . . .
H147 H 0.941593 0.700051 0.830056 0.029 Uiso 1 1 calc R U . . .
C65 C 0.7153(3) 0.15318(17) 0.59464(13) 0.0218(7) Uani 1 1 d . . . . .
N5 N -0.0682(3) 0.05596(16) 0.23932(12) 0.0254(7) Uani 1 1 d . . . . .
C37 C 0.5841(3) -0.13666(17) 0.25142(13) 0.0195(7) Uani 1 1 d . . . . .
N1 N 0.5681(3) 0.22218(17) 0.24456(13) 0.0340(8) Uani 1 1 d . . . . .
C137 C 1.0498(3) 0.83914(17) 1.16634(12) 0.0198(7) Uani 1 1 d . . . . .
C101 C 1.0823(3) 0.34031(17) 0.76140(13) 0.0204(7) Uani 1 1 d . . . . .
C154 C 1.2662(3) 0.72906(17) 1.09044(14) 0.0240(7) Uani 1 1 d . . . . .
H154 H 1.277713 0.757959 1.122066 0.029 Uiso 1 1 calc R U . . .
C36 C 0.6575(3) -0.17813(18) 0.22341(14) 0.0245(8) Uani 1 1 d . . . . .
C126 C 0.6095(3) 0.52618(17) 0.89822(13) 0.0211(7) Uani 1 1 d . . . . .
N2 N 0.6424(3) 0.33680(17) 0.31735(14) 0.0377(8) Uani 1 1 d . . . . .
C140 C 1.1319(3) 0.88943(17) 1.20534(12) 0.0202(7) Uani 1 1 d . . . . .
C54 C 0.4195(3) 0.15599(16) 0.37406(13) 0.0193(7) Uani 1 1 d . . . . .
C143 C 0.9439(3) 0.63606(17) 0.91580(13) 0.0229(7) Uani 1 1 d . . . . .
H143 H 0.918171 0.598090 0.922598 0.028 Uiso 1 1 calc R U . . .
C93 C 0.4582(3) 0.63188(18) 0.79597(13) 0.0245(8) Uani 1 1 d . . . . .
C142 C 0.9225(3) 0.63904(16) 0.86968(13) 0.0198(7) Uani 1 1 d . . . . .
C84 C 0.6306(3) 0.35819(17) 0.71381(12) 0.0209(7) Uani 1 1 d . . . . .
C40 C 0.4166(3) -0.20702(17) 0.21397(13) 0.0211(7) Uani 1 1 d . . . . .
H40 H 0.334941 -0.216989 0.210287 0.025 Uiso 1 1 calc R U . . .
C146 C 1.0193(3) 0.75017(17) 0.89626(14) 0.0243(8) Uani 1 1 d . . . . .
H146 H 1.044081 0.788334 0.889599 0.029 Uiso 1 1 calc R U . . .
C70 C 0.1073(3) 0.03776(17) 0.39285(13) 0.0204(7) Uani 1 1 d . . . . .
C39 C 0.4838(4) -0.25213(18) 0.18544(14) 0.0272(8) Uani 1 1 d . . . . .
H39 H 0.446928 -0.291646 0.164098 0.033 Uiso 1 1 calc R U . . .
C33 C 0.6357(3) -0.07832(17) 0.28891(12) 0.0191(7) Uani 1 1 d . . . . .
C14 C 0.4344(3) -0.04539(17) 0.14416(13) 0.0202(7) Uani 1 1 d . . . . .
C64 C 0.6991(4) 0.11521(19) 0.54554(13) 0.0268(8) Uani 1 1 d . . . . .
H64 H 0.671109 0.071108 0.537038 0.032 Uiso 1 1 calc R U . . .
C66 C 0.7573(3) 0.21909(18) 0.60657(14) 0.0238(7) Uani 1 1 d . . . . .
H66 H 0.769091 0.244905 0.639083 0.029 Uiso 1 1 calc R U . . .
C56 C 0.5252(3) 0.26388(17) 0.40999(14) 0.0250(8) Uani 1 1 d . . . . .
H56 H 0.557617 0.303621 0.407250 0.030 Uiso 1 1 calc R U . . .
C28 C 1.0332(3) 0.07257(18) 0.13589(13) 0.0250(8) Uani 1 1 d . . . . .
C31 C 0.8060(3) -0.00958(19) 0.33706(14) 0.0270(8) Uani 1 1 d . . . . .
H31 H 0.886810 0.000884 0.344376 0.032 Uiso 1 1 calc R U . . .
C152 C 1.2041(3) 0.62131(18) 1.03486(13) 0.0243(8) Uani 1 1 d . . . . .
H152 H 1.173757 0.577894 1.028909 0.029 Uiso 1 1 calc R U . . .
C110 C 0.9399(3) 0.42469(18) 0.65051(13) 0.0224(7) Uani 1 1 d . . . . .
C29 C 0.6097(3) 0.01275(17) 0.35193(13) 0.0222(7) Uani 1 1 d . . . . .
H29 H 0.559980 0.039798 0.370312 0.027 Uiso 1 1 calc R U . . .
C80 C 0.5252(3) 0.24455(17) 0.67939(13) 0.0221(7) Uani 1 1 d . . . . .
H80 H 0.559236 0.235994 0.705175 0.027 Uiso 1 1 calc R U . . .
C81 C 0.5518(3) 0.30640(17) 0.67555(13) 0.0208(7) Uani 1 1 d . . . . .
C98 C 0.9794(3) 0.22129(18) 0.70084(14) 0.0270(8) Uani 1 1 d . . . . .
H98 H 0.941712 0.180945 0.681063 0.032 Uiso 1 1 calc R U . . .
C105 C 1.1355(3) 0.40191(17) 0.79437(13) 0.0200(7) Uani 1 1 d . . . . .
C13 C 0.3798(3) -0.01331(17) 0.19125(13) 0.0213(7) Uani 1 1 d . . . . .
C97 C 0.9138(3) 0.26729(17) 0.72930(13) 0.0235(7) Uani 1 1 d . . . . .
H97 H 0.832211 0.256532 0.727720 0.028 Uiso 1 1 calc R U . . .
C145 C 1.0436(3) 0.74701(17) 0.94216(14) 0.0237(8) Uani 1 1 d . . . . .
C75 C 0.1389(4) 0.00612(19) 0.42449(14) 0.0281(8) Uani 1 1 d . . . . .
H75 H 0.167332 -0.032948 0.412038 0.034 Uiso 1 1 calc R U . . .
C109 C 0.8782(3) 0.45847(18) 0.69490(13) 0.0226(7) Uani 1 1 d . . . . .
C27 C 0.9119(4) -0.06589(19) 0.02213(14) 0.0290(8) Uani 1 1 d . . . . .
H27 H 0.925580 -0.107699 0.005584 0.035 Uiso 1 1 calc R U . . .
C32 C 0.7595(3) -0.06480(18) 0.29767(13) 0.0220(7) Uani 1 1 d . . . . .
C15 C 0.4916(3) -0.09827(18) 0.13856(14) 0.0249(8) Uani 1 1 d . . . . .
H15 H 0.495011 -0.115003 0.163941 0.030 Uiso 1 1 calc R U . . .
C57 C 0.5376(3) 0.25311(18) 0.45404(14) 0.0260(8) Uani 1 1 d . . . . .
C138 C 1.0344(3) 0.77456(18) 1.16398(13) 0.0241(8) Uani 1 1 d . . . . .
H138 H 1.078033 0.762209 1.185408 0.029 Uiso 1 1 calc R U . . .
C38 C 0.6036(4) -0.23738(19) 0.18936(15) 0.0301(9) Uani 1 1 d . . . . .
H38 H 0.649267 -0.265999 0.169849 0.036 Uiso 1 1 calc R U . . .
C89 C 0.3830(3) 0.57547(18) 0.76430(14) 0.0237(8) Uani 1 1 d . . . . .
C25 C 0.9598(3) 0.03305(18) 0.08989(13) 0.0230(7) Uani 1 1 d . . . . .
C149 C 1.3054(4) 0.72985(19) 0.96031(14) 0.0288(8) Uani 1 1 d . . . . .
H14A H 1.260356 0.698729 0.932087 0.035 Uiso 1 1 calc R U . . .
H14B H 1.388156 0.728891 0.954336 0.035 Uiso 1 1 calc R U . . .
C99 C 1.0992(4) 0.23655(19) 0.70259(14) 0.0280(8) Uani 1 1 d . . . . .
H99 H 1.143930 0.207156 0.683328 0.034 Uiso 1 1 calc R U . . .
C69 C 0.1225(3) 0.00927(17) 0.33929(13) 0.0190(7) Uani 1 1 d . . . . .
C17 C 0.5402(3) -0.10219(18) 0.05703(14) 0.0269(8) Uani 1 1 d . . . . .
C49 C -0.0485(3) 0.1547(2) 0.30689(15) 0.0276(8) Uani 1 1 d . . . . .
C121 C 1.3580(3) 0.44883(19) 0.39956(14) 0.0276(8) Uani 1 1 d . . . . .
C71 C 0.0662(4) 0.09634(19) 0.41257(14) 0.0300(9) Uani 1 1 d . . . . .
H71 H 0.047023 0.118876 0.392344 0.036 Uiso 1 1 calc R U . . .
C111 C 0.9905(3) 0.37074(19) 0.64907(14) 0.0267(8) Uani 1 1 d . . . . .
H111 H 0.982263 0.354284 0.674735 0.032 Uiso 1 1 calc R U . . .
C63 C 0.7245(4) 0.1427(2) 0.50941(15) 0.0318(9) Uani 1 1 d . . . . .
H63 H 0.713064 0.116869 0.476890 0.038 Uiso 1 1 calc R U . . .
C127 C 0.5639(4) 0.58412(19) 0.91274(16) 0.0316(9) Uani 1 1 d . . . . .
H127 H 0.540849 0.601400 0.889625 0.038 Uiso 1 1 calc R U . . .
C151 C 1.2334(3) 0.64352(18) 0.99624(13) 0.0240(8) Uani 1 1 d . . . . .
H151 H 1.222956 0.614593 0.964609 0.029 Uiso 1 1 calc R U . . .
C26 C 0.9785(4) -0.02968(19) 0.06449(14) 0.0276(8) Uani 1 1 d . . . . .
H26 H 1.036032 -0.047405 0.076024 0.033 Uiso 1 1 calc R U . . .
C91 C 0.2806(4) 0.6765(2) 0.82879(16) 0.0349(10) Uani 1 1 d . . . . .
H91 H 0.246591 0.709350 0.850388 0.042 Uiso 1 1 calc R U . . .
C53 C 0.3618(3) 0.10247(17) 0.33019(13) 0.0198(7) Uani 1 1 d . . . . .
C45 C -0.1219(3) 0.0998(2) 0.27315(15) 0.0271(8) Uani 1 1 d . . . . .
C131 C 0.6446(4) 0.5019(2) 0.93339(14) 0.0337(9) Uani 1 1 d . . . . .
H131 H 0.675094 0.463231 0.923982 0.040 Uiso 1 1 calc R U . . .
C155 C 1.2946(3) 0.75071(18) 1.05175(13) 0.0251(8) Uani 1 1 d . . . . .
H155 H 1.325279 0.794072 1.057581 0.030 Uiso 1 1 calc R U . . .
C78 C 0.4022(4) 0.2071(2) 0.60572(14) 0.0308(9) Uani 1 1 d . . . . .
C124 C 1.3701(3) 0.45514(18) 0.35051(14) 0.0247(8) Uani 1 1 d . . . . .
C73 C 0.0842(3) 0.0895(2) 0.49338(14) 0.0303(9) Uani 1 1 d . . . . .
C100 C 1.1542(3) 0.29737(18) 0.73391(14) 0.0247(8) Uani 1 1 d . . . . .
C82 C 0.5047(4) 0.3178(2) 0.63559(14) 0.0313(9) Uani 1 1 d . . . . .
H82 H 0.521469 0.358502 0.632154 0.038 Uiso 1 1 calc R U . . .
C106 C 1.3090(3) 0.4770(2) 0.83510(14) 0.0285(8) Uani 1 1 d . . . . .
H106 H 1.390280 0.488713 0.840300 0.034 Uiso 1 1 calc R U . . .
C88 C 0.2604(4) 0.5722(2) 0.76529(16) 0.0324(9) Uani 1 1 d . . . . .
C125 C 0.6224(3) 0.49097(17) 0.84532(13) 0.0188(7) Uani 1 1 d . . . . .
C108 C 1.1138(3) 0.49929(18) 0.85187(13) 0.0234(7) Uani 1 1 d . . . . .
H108 H 1.065109 0.527561 0.869617 0.028 Uiso 1 1 calc R U . . .
C144 C 1.0037(3) 0.68993(17) 0.95181(13) 0.0232(7) Uani 1 1 d . . . . .
H144 H 1.017212 0.687820 0.982737 0.028 Uiso 1 1 calc R U . . .
C150 C 1.2779(3) 0.70829(17) 1.00407(13) 0.0224(7) Uani 1 1 d . . . . .
C47 C -0.2267(4) 0.1930(2) 0.34437(18) 0.0415(12) Uani 1 1 d . . . . .
H47 H -0.261690 0.223467 0.367860 0.050 Uiso 1 1 calc R U . . .
C113 C 1.0670(4) 0.3655(2) 0.57115(15) 0.0372(10) Uani 1 1 d . . . . .
C16 C 0.5434(3) -0.12627(18) 0.09556(15) 0.0284(8) Uani 1 1 d . . . . .
H16 H 0.581031 -0.161777 0.092354 0.034 Uiso 1 1 calc R U . . .
C136 C 0.9880(4) 0.8564(2) 1.13277(15) 0.0327(9) Uani 1 1 d . . . . .
H136 H 0.999033 0.899240 1.133341 0.039 Uiso 1 1 calc R U . . .
C19 C 0.4289(4) -0.02200(19) 0.10534(14) 0.0281(8) Uani 1 1 d . . . . .
H19 H 0.389519 0.012815 0.108326 0.034 Uiso 1 1 calc R U . . .
C44 C -0.2454(4) 0.0939(2) 0.27529(17) 0.0344(10) Uani 1 1 d . . . . .
C134 C 0.8906(4) 0.7456(2) 1.09696(15) 0.0321(9) Uani 1 1 d . . . . .
C30 C 0.7306(3) 0.02857(19) 0.36448(14) 0.0262(8) Uani 1 1 d . . . . .
H30 H 0.759552 0.064572 0.391138 0.031 Uiso 1 1 calc R U . . .
C92 C 0.4066(4) 0.68199(19) 0.82808(14) 0.0281(8) Uani 1 1 d . . . . .
C59 C 0.4313(3) 0.14480(18) 0.41791(14) 0.0249(8) Uani 1 1 d . . . . .
H59 H 0.400572 0.104736 0.420498 0.030 Uiso 1 1 calc R U . . .
C141 C 0.8625(3) 0.58057(17) 0.82984(13) 0.0222(7) Uani 1 1 d . . . . .
C87 C 0.1907(4) 0.5169(2) 0.73294(18) 0.0395(10) Uani 1 1 d . . . . .
H87 H 0.108996 0.512997 0.732385 0.047 Uiso 1 1 calc R U . . .
C58 C 0.4892(4) 0.19358(18) 0.45803(14) 0.0271(8) Uani 1 1 d . . . . .
H58 H 0.495601 0.186363 0.487633 0.033 Uiso 1 1 calc R U . . .
C96 C 0.6453(4) 0.68674(18) 0.82157(14) 0.0266(8) Uani 1 1 d . . . . .
H96 H 0.726481 0.688981 0.819653 0.032 Uiso 1 1 calc R U . . .
C9 C 0.7248(4) 0.3054(2) 0.29006(15) 0.0310(9) Uani 1 1 d . . . . .
C50 C -0.0259(4) 0.2538(2) 0.37465(16) 0.0383(10) Uani 1 1 d . . . . .
H50 H -0.057124 0.285084 0.399036 0.046 Uiso 1 1 calc R U . . .
C18 C 0.4817(4) -0.04998(19) 0.06194(14) 0.0305(9) Uani 1 1 d . . . . .
H18 H 0.477568 -0.033660 0.036374 0.037 Uiso 1 1 calc R U . . .
C128 C 0.5532(4) 0.6158(2) 0.96166(17) 0.0415(11) Uani 1 1 d . . . . .
H128 H 0.522122 0.654299 0.971198 0.050 Uiso 1 1 calc R U . . .
C104 C 1.2600(3) 0.41701(18) 0.80052(14) 0.0246(8) Uani 1 1 d . . . . .
O25 O 0.9288(6) 0.5313(5) 1.0468(2) 0.056(3) Uani 0.665(19) 1 d G U P C 1
H25A H 0.978281 0.548166 1.070916 0.083 Uiso 0.665(19) 1 d G U P C 1
H25B H 0.954377 0.499869 1.026039 0.083 Uiso 0.665(19) 1 d G U P C 1
C34 C 0.8326(3) -0.1064(2) 0.26718(15) 0.0288(8) Uani 1 1 d . . . . .
H34 H 0.914110 -0.096120 0.272037 0.035 Uiso 1 1 calc R U . . .
C67 C 0.7817(3) 0.24660(19) 0.57035(14) 0.0274(8) Uani 1 1 d . . . . .
H67 H 0.808129 0.290874 0.578894 0.033 Uiso 1 1 calc R U . . .
C62 C 0.7672(3) 0.20898(19) 0.52150(14) 0.0273(8) Uani 1 1 d . . . . .
C107 C 1.2359(3) 0.51774(19) 0.86080(14) 0.0290(8) Uani 1 1 d . . . . .
H107 H 1.266690 0.557183 0.883934 0.035 Uiso 1 1 calc R U . . .
C85 C 0.3661(4) 0.4756(2) 0.70422(16) 0.0328(9) Uani 1 1 d . . . . .
H85 H 0.401240 0.442599 0.683333 0.039 Uiso 1 1 calc R U . . .
C114 C 1.0108(4) 0.4176(2) 0.57141(15) 0.0379(10) Uani 1 1 d . . . . .
H114 H 1.015951 0.432718 0.545012 0.046 Uiso 1 1 calc R U . . .
C74 C 0.1281(4) 0.0324(2) 0.47415(14) 0.0302(9) Uani 1 1 d . . . . .
H74 H 0.150881 0.011216 0.494743 0.036 Uiso 1 1 calc R U . . .
C43 C -0.3138(4) 0.0411(3) 0.24100(19) 0.0435(12) Uani 1 1 d . . . . .
H43 H -0.395513 0.035578 0.241388 0.052 Uiso 1 1 calc R U . . .
C42 C -0.2596(4) -0.0025(3) 0.20689(19) 0.0418(11) Uani 1 1 d . . . . .
H42 H -0.304183 -0.037679 0.183618 0.050 Uiso 1 1 calc R U . . .
C148 C 1.1192(3) 0.80216(18) 0.97997(14) 0.0266(8) Uani 1 1 d . . . . .
H14C H 1.112227 0.795443 1.011243 0.032 Uiso 1 1 calc R U . . .
H14D H 1.090443 0.842211 0.982652 0.032 Uiso 1 1 calc R U . . .
C115 C 0.9476(4) 0.4469(2) 0.61078(14) 0.0319(9) Uani 1 1 d . . . . .
H115 H 0.910281 0.481418 0.610683 0.038 Uiso 1 1 calc R U . . .
C94 C 0.4820(4) 0.73681(19) 0.85807(14) 0.0317(9) Uani 1 1 d . . . . .
H94 H 0.451231 0.770865 0.879939 0.038 Uiso 1 1 calc R U . . .
C135 C 0.9092(4) 0.8095(2) 1.09813(16) 0.0407(11) Uani 1 1 d . . . . .
H135 H 0.868637 0.821347 1.075527 0.049 Uiso 1 1 calc R U . . .
C86 C 0.2439(4) 0.4690(2) 0.70231(18) 0.0394(10) Uani 1 1 d . . . . .
H86 H 0.198873 0.432430 0.680497 0.047 Uiso 1 1 calc R U . . .
C48 C -0.1002(4) 0.2009(2) 0.34308(16) 0.0324(9) Uani 1 1 d . . . . .
C61 C 0.7971(4) 0.2369(2) 0.48105(16) 0.0363(10) Uani 1 1 d . . . . .
H61A H 0.755579 0.207632 0.451257 0.044 Uiso 1 1 calc R U . . .
H61B H 0.880750 0.238027 0.476267 0.044 Uiso 1 1 calc R U . . .
C95 C 0.6016(4) 0.73928(19) 0.85457(14) 0.0319(9) Uani 1 1 d . . . . .
H95 H 0.652951 0.775267 0.873790 0.038 Uiso 1 1 calc R U . . .
C52 C 0.1379(4) 0.21194(19) 0.33247(15) 0.0305(9) Uani 1 1 d . . . . .
H52 H 0.218881 0.216553 0.329195 0.037 Uiso 1 1 calc R U . . .
C24 C 0.8728(4) 0.05808(18) 0.07156(14) 0.0269(8) Uani 1 1 d . . . . .
H24 H 0.859725 0.100083 0.087823 0.032 Uiso 1 1 calc R U . . .
C103 C 1.3308(4) 0.3725(2) 0.77161(16) 0.0311(9) Uani 1 1 d . . . . .
H103 H 1.412497 0.382908 0.775158 0.037 Uiso 1 1 calc R U . . .
C72 C 0.0536(4) 0.1213(2) 0.46196(15) 0.0345(9) Uani 1 1 d . . . . .
H72 H 0.024046 0.159992 0.474545 0.041 Uiso 1 1 calc R U . . .
C139 C 0.9546(3) 0.72836(18) 1.12996(14) 0.0271(8) Uani 1 1 d . . . . .
H139 H 0.943970 0.685515 1.129259 0.033 Uiso 1 1 calc R U . . .
C22 C 0.8255(4) -0.04117(19) 0.00396(14) 0.0283(8) Uani 1 1 d . . . . .
C122 C 1.3408(4) 0.5032(2) 0.43911(16) 0.0394(10) Uani 1 1 d . . . . .
H122 H 1.337368 0.542521 0.434319 0.047 Uiso 1 1 calc R U . . .
C8 C 0.8476(4) 0.3291(2) 0.29786(16) 0.0345(9) Uani 1 1 d . . . . .
C79 C 0.4492(3) 0.19556(18) 0.64570(14) 0.0268(8) Uani 1 1 d . . . . .
H79 H 0.429791 0.155292 0.649747 0.032 Uiso 1 1 calc R U . . .
C102 C 1.2802(4) 0.3152(2) 0.73906(15) 0.0313(9) Uani 1 1 d . . . . .
H102 H 1.327432 0.287248 0.719887 0.038 Uiso 1 1 calc R U . . .
C23 C 0.8054(4) 0.02121(19) 0.02937(14) 0.0283(8) Uani 1 1 d . . . . .
H23 H 0.746543 0.038338 0.018083 0.034 Uiso 1 1 calc R U . . .
C83 C 0.4322(4) 0.2676(2) 0.60070(15) 0.0373(10) Uani 1 1 d . . . . .
H83 H 0.403278 0.274914 0.573432 0.045 Uiso 1 1 calc R U . . .
C41 C -0.1364(4) 0.0063(2) 0.20716(16) 0.0335(9) Uani 1 1 d . . . . .
H41 H -0.100717 -0.024003 0.183829 0.040 Uiso 1 1 calc R U . . .
C129 C 0.5882(4) 0.5911(2) 0.99689(15) 0.0402(11) Uani 1 1 d . . . . .
C20 C 0.5960(4) -0.1364(2) 0.01015(15) 0.0341(9) Uani 1 1 d . . . . .
H20A H 0.554028 -0.180307 -0.002906 0.041 Uiso 1 1 calc R U . . .
H20B H 0.676390 -0.139164 0.018348 0.041 Uiso 1 1 calc R U . . .
C4 C 0.7699(4) 0.2127(2) 0.22185(15) 0.0332(9) Uani 1 1 d . . . . .
C112 C 1.0529(4) 0.3415(2) 0.60961(15) 0.0352(9) Uani 1 1 d . . . . .
H112 H 1.085929 0.305272 0.608851 0.042 Uiso 1 1 calc R U . . .
C60 C 0.6055(4) 0.30431(19) 0.49712(15) 0.0315(9) Uani 1 1 d . . . . .
H60A H 0.591144 0.291800 0.525874 0.038 Uiso 1 1 calc R U . . .
H60B H 0.575977 0.344793 0.502313 0.038 Uiso 1 1 calc R U . . .
C5 C 0.6854(4) 0.24536(19) 0.25125(15) 0.0310(9) Uani 1 1 d . . . . .
C21 C 0.7572(4) -0.0808(2) -0.04328(14) 0.0319(9) Uani 1 1 d . . . . .
H21A H 0.788629 -0.121004 -0.056694 0.038 Uiso 1 1 calc R U . . .
H21B H 0.769821 -0.057271 -0.066206 0.038 Uiso 1 1 calc R U . . .
C3 C 0.7282(5) 0.1552(2) 0.18434(16) 0.0414(11) Uani 1 1 d . . . . .
H3 H 0.780701 0.132408 0.164033 0.050 Uiso 1 1 calc R U . . .
C35 C 0.7835(4) -0.1607(2) 0.23116(15) 0.0304(9) Uani 1 1 d . . . . .
H35 H 0.831885 -0.187139 0.211194 0.037 Uiso 1 1 calc R U . . .
C120 C 1.3634(4) 0.3907(2) 0.40732(16) 0.0328(9) Uani 1 1 d . . . . .
H120 H 1.373120 0.354187 0.381378 0.039 Uiso 1 1 calc R U . . .
C1 C 0.5328(5) 0.1673(2) 0.20901(17) 0.0403(11) Uani 1 1 d . . . . .
H1 H 0.452740 0.150954 0.204684 0.048 Uiso 1 1 calc R U . . .
C76 C 0.0702(4) 0.1170(2) 0.54749(15) 0.0398(10) Uani 1 1 d . . . . .
H76A H 0.076530 0.083566 0.561807 0.048 Uiso 0.813(4) 1 calc R U P A 1
H76B H -0.008391 0.128135 0.552647 0.048 Uiso 0.813(4) 1 calc R U P A 1
H76C H 0.004949 0.090516 0.556403 0.048 Uiso 0.187(4) 1 calc R U P A 2
H76D H 0.050904 0.160353 0.555127 0.048 Uiso 0.187(4) 1 calc R U P A 2
C123 C 1.3288(5) 0.4982(2) 0.48527(16) 0.0432(11) Uani 1 1 d . . . . .
H123 H 1.315446 0.534061 0.511036 0.052 Uiso 1 1 calc R U . . .
C46 C -0.2955(4) 0.1419(3) 0.31194(19) 0.0429(12) Uani 1 1 d . . . . .
H46 H -0.376940 0.137898 0.313537 0.052 Uiso 1 1 calc R U . . .
C6 C 0.8928(4) 0.2387(2) 0.23121(16) 0.0363(10) Uani 1 1 d . . . . .
H6 H 0.947670 0.216679 0.211910 0.044 Uiso 1 1 calc R U . . .
C51 C 0.0926(4) 0.2595(2) 0.36959(16) 0.0360(10) Uani 1 1 d . . . . .
H51 H 0.142960 0.294594 0.390501 0.043 Uiso 1 1 calc R U . . .
C77 C 0.3138(4) 0.1559(2) 0.57007(17) 0.0441(11) Uani 1 1 d . . . . .
H77A H 0.307428 0.115211 0.576611 0.053 Uiso 0.813(4) 1 calc R U P A 1
H77B H 0.337299 0.148894 0.536974 0.053 Uiso 0.813(4) 1 calc R U P A 1
H77C H 0.284207 0.176195 0.548448 0.053 Uiso 0.187(4) 1 calc R U P A 2
H77D H 0.357675 0.123318 0.550412 0.053 Uiso 0.187(4) 1 calc R U P A 2
C12 C 0.6818(5) 0.3923(2) 0.35261(19) 0.0472(12) Uani 1 1 d . . . . .
H12 H 0.626661 0.415288 0.370928 0.057 Uiso 1 1 calc R U . . .
C118 C 1.3364(4) 0.4406(2) 0.49353(16) 0.0385(10) Uani 1 1 d . . . . .
C7 C 0.9303(4) 0.2947(2) 0.26753(17) 0.0387(10) Uani 1 1 d . . . . .
H7 H 1.010403 0.310877 0.272851 0.046 Uiso 1 1 calc R U . . .
C119 C 1.3543(4) 0.3871(2) 0.45444(16) 0.0383(10) Uani 1 1 d . . . . .
H119 H 1.360286 0.348338 0.459642 0.046 Uiso 1 1 calc R U . . .
C133 C 0.8022(4) 0.6955(2) 1.06049(17) 0.0464(12) Uani 1 1 d . . . . .
H13C H 0.803543 0.653458 1.063979 0.056 Uiso 0.5 1 calc R U P B 2
H13D H 0.824345 0.692985 1.027841 0.056 Uiso 0.5 1 calc R U P B 2
H13A H 0.842737 0.671388 1.032979 0.056 Uiso 0.5 1 calc R U P B 1
H13B H 0.747122 0.717044 1.048612 0.056 Uiso 0.5 1 calc R U P B 1
C117 C 1.3303(5) 0.4394(3) 0.54534(18) 0.0514(13) Uani 1 1 d . . . . .
H11A H 1.269054 0.463661 0.560830 0.062 Uiso 1 1 calc R U . . .
H11B H 1.404394 0.461938 0.562827 0.062 Uiso 1 1 calc R U . . .
C90 C 0.2111(4) 0.6241(2) 0.79846(17) 0.0379(10) Uani 1 1 d . . . . .
H90 H 0.129735 0.621619 0.799124 0.045 Uiso 1 1 calc R U . . .
C130 C 0.6349(4) 0.5342(3) 0.98218(16) 0.0455(12) Uani 1 1 d . . . . .
H130 H 0.659903 0.517445 1.005311 0.055 Uiso 1 1 calc R U . . .
C132 C 0.5761(5) 0.6261(3) 1.05028(18) 0.0651(19) Uani 1 1 d . . . . .
H13G H 0.606780 0.603098 1.069666 0.078 Uiso 0.5 1 calc R U P B 2
H13H H 0.493556 0.627589 1.056667 0.078 Uiso 0.5 1 calc R U P B 2
H13E H 0.514878 0.601031 1.062473 0.078 Uiso 0.5 1 calc R U P B 1
H13F H 0.552140 0.667704 1.054087 0.078 Uiso 0.5 1 calc R U P B 1
C116 C 1.1473(6) 0.3363(3) 0.53122(18) 0.0591(16) Uani 1 1 d . . . . .
H11C H 1.133458 0.349728 0.503371 0.071 Uiso 1 1 calc R U . . .
H11D H 1.128762 0.289378 0.520913 0.071 Uiso 1 1 calc R U . . .
C10 C 0.8845(5) 0.3873(2) 0.33582(18) 0.0452(11) Uani 1 1 d . . . . .
H10 H 0.963978 0.404689 0.341940 0.054 Uiso 1 1 calc R U . . .
C2 C 0.6093(5) 0.1324(2) 0.17756(17) 0.0428(11) Uani 1 1 d . . . . .
H2 H 0.580391 0.094403 0.152512 0.051 Uiso 1 1 calc R U . . .
C11 C 0.8010(5) 0.4179(3) 0.3637(2) 0.0619(16) Uani 1 1 d . . . . .
H11 H 0.823623 0.455646 0.389839 0.074 Uiso 1 1 calc R U . . .
O26 O 0.492(2) -0.0207(12) 0.5424(6) 0.059(5) Uani 0.34(3) 1 d G U P D 1
H26A H 0.444757 -0.053551 0.543583 0.089 Uiso 0.34(3) 1 d G U P D 1
H26B H 0.512816 0.004354 0.571147 0.089 Uiso 0.34(3) 1 d G U P D 1
S2A S 0.2096(6) 0.1206(4) 0.5855(2) 0.051(2) Uani 0.187(4) 1 d . . P A 2
O25A O 0.9729(14) 0.4892(9) 1.0442(3) 0.056(6) Uani 0.335(19) 1 d G . P C 2
H25C H 0.915245 0.479722 1.060189 0.083 Uiso 0.335(19) 1 d G U P C 2
H25D H 1.026367 0.515987 1.063718 0.083 Uiso 0.335(19) 1 d G U P C 2
O26A O 0.4435(14) 0.0094(10) 0.5487(3) 0.076(5) Uani 0.66(3) 1 d G . P D 2
H26C H 0.494952 0.030171 0.571605 0.114 Uiso 0.66(3) 1 d G U P D 2
H26D H 0.450261 0.026039 0.526154 0.114 Uiso 0.66(3) 1 d G U P D 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
Eu3 Eu4 4.2897(3) . ?
Eu3 O19 2.463(2) 2_767 ?
Eu3 O20 2.451(2) 2_767 ?
Eu3 O11 2.368(2) . ?
Eu3 O17 2.349(2) . ?
Eu3 O21 2.348(2) . ?
Eu3 O16 2.326(2) . ?
Eu3 N9 2.569(3) . ?
Eu3 C156 2.821(3) 2_767 ?
Eu3 N10 2.606(3) . ?
Eu3 C84 3.251(4) . ?
Eu3 C125 3.256(3) . ?
Eu1 Eu2 4.3931(3) . ?
Eu1 O9 2.339(2) . ?
Eu1 O7 2.515(2) 2_656 ?
Eu1 O23 2.360(2) 1_444 ?
Eu1 O8 2.436(2) 2_656 ?
Eu1 O2 2.338(2) . ?
Eu1 O6 2.317(2) . ?
Eu1 N3 2.584(3) . ?
Eu1 N4 2.604(3) . ?
Eu1 C68 2.844(3) 2_656 ?
Eu1 C140 3.254(4) 1_444 ?
Eu1 C69 3.235(3) . ?
Eu2 O10 2.420(2) . ?
Eu2 O5 2.365(2) . ?
Eu2 O24 2.363(2) 1_444 ?
Eu2 O1 2.369(2) . ?
Eu2 O3 2.383(3) 1_455 ?
Eu2 O28 2.432(2) . ?
Eu2 H28B 2.5407 . ?
Eu2 N6 2.668(3) . ?
Eu2 N5 2.581(3) . ?
Eu4 O12 2.314(2) . ?
Eu4 O18 2.350(2) . ?
Eu4 O22 2.371(2) . ?
Eu4 O15 2.385(3) . ?
Eu4 O14 2.482(3) 2_766 ?
Eu4 O13 2.428(2) 2_766 ?
Eu4 N8 2.637(3) . ?
Eu4 N7 2.535(3) . ?
Eu4 C109 3.242(4) . ?
Eu4 C124 2.798(4) 2_766 ?
S5 C149 1.819(4) . ?
S5 C148 1.824(4) . ?
S1 C20 1.817(4) . ?
S1 C21 1.822(4) . ?
S3 C61 1.815(5) . ?
S3 C60 1.809(4) . ?
S2 C76 1.775(5) . ?
S2 C77 1.821(5) . ?
S4 C117 1.783(6) . ?
S4 C116 1.820(7) . ?
S6A C133 1.709(6) . ?
S6A C132 1.946(6) . ?
S6 C133 1.829(6) . ?
S6 C132 1.935(6) . ?
O19 C156 1.280(4) . ?
O20 C156 1.260(4) . ?
O11 C84 1.257(4) . ?
O17 C141 1.267(4) . ?
O9 C69 1.262(4) . ?
O10 C69 1.262(4) . ?
O5 C53 1.258(4) . ?
O7 C68 1.269(4) . ?
O12 C84 1.268(4) . ?
O21 C125 1.261(4) . ?
O24 C140 1.262(4) . ?
O23 C140 1.258(4) . ?
O8 C68 1.267(4) . ?
O27 H27A 0.8500 . ?
O27 H27B 0.8500 . ?
O18 C141 1.257(4) . ?
O22 C125 1.259(4) . ?
O1 C13 1.253(4) . ?
O15 C109 1.255(5) . ?
O3 C28 1.266(4) . ?
O2 C13 1.272(4) . ?
O14 C124 1.261(4) . ?
O6 C53 1.270(4) . ?
N3 C37 1.356(5) . ?
N3 C40 1.328(4) . ?
O28 H28A 0.8555 . ?
O28 H28B 0.9707 . ?
O4 C28 1.255(5) . ?
O13 C124 1.277(5) . ?
O16 C109 1.267(4) . ?
N9 C101 1.357(5) . ?
N9 C97 1.330(5) . ?
N8 C93 1.361(5) . ?
N8 C96 1.327(5) . ?
N4 C33 1.361(4) . ?
N4 C29 1.325(5) . ?
C156 C153 1.483(5) . ?
N10 C105 1.366(4) . ?
N10 C108 1.327(5) . ?
N6 C49 1.364(5) . ?
N6 C52 1.331(5) . ?
C68 C65 1.495(5) . ?
C153 C154 1.404(5) . ?
C153 C152 1.390(5) . ?
C55 H55 0.9300 . ?
C55 C54 1.401(5) . ?
C55 C56 1.384(5) . ?
N7 C89 1.363(5) . ?
N7 C85 1.333(5) . ?
C147 H147 0.9300 . ?
C147 C142 1.399(5) . ?
C147 C146 1.381(5) . ?
C65 C64 1.398(5) . ?
C65 C66 1.392(5) . ?
N5 C45 1.360(5) . ?
N5 C41 1.331(5) . ?
C37 C36 1.401(5) . ?
C37 C33 1.436(5) . ?
N1 C5 1.359(6) . ?
N1 C1 1.321(6) . ?
C137 C140 1.510(5) . ?
C137 C138 1.391(5) . ?
C137 C136 1.388(5) . ?
C101 C105 1.432(5) . ?
C101 C100 1.403(5) . ?
C154 H154 0.9300 . ?
C154 C155 1.381(5) . ?
C36 C38 1.412(5) . ?
C36 C35 1.441(6) . ?
C126 C127 1.393(5) . ?
C126 C131 1.385(5) . ?
C126 C125 1.501(5) . ?
N2 C9 1.360(5) . ?
N2 C12 1.334(6) . ?
C54 C53 1.501(5) . ?
C54 C59 1.386(5) . ?
C143 H143 0.9300 . ?
C143 C142 1.388(5) . ?
C143 C144 1.390(5) . ?
C93 C89 1.443(5) . ?
C93 C92 1.406(5) . ?
C142 C141 1.500(5) . ?
C84 C81 1.494(5) . ?
C40 H40 0.9300 . ?
C40 C39 1.404(5) . ?
C146 H146 0.9300 . ?
C146 C145 1.390(5) . ?
C70 C75 1.400(5) . ?
C70 C69 1.501(5) . ?
C70 C71 1.389(5) . ?
C39 H39 0.9300 . ?
C39 C38 1.363(6) . ?
C33 C32 1.416(5) . ?
C14 C13 1.509(5) . ?
C14 C15 1.389(5) . ?
C14 C19 1.391(5) . ?
C64 H64 0.9300 . ?
C64 C63 1.386(5) . ?
C66 H66 0.9300 . ?
C66 C67 1.388(5) . ?
C56 H56 0.9300 . ?
C56 C57 1.389(5) . ?
C28 C25 1.511(5) . ?
C31 H31 0.9300 . ?
C31 C32 1.409(5) . ?
C31 C30 1.372(5) . ?
C152 H152 0.9300 . ?
C152 C151 1.388(5) . ?
C110 C109 1.504(5) . ?
C110 C111 1.391(6) . ?
C110 C115 1.393(5) . ?
C29 H29 0.9300 . ?
C29 C30 1.400(5) . ?
C80 H80 0.9300 . ?
C80 C81 1.396(5) . ?
C80 C79 1.387(5) . ?
C81 C82 1.391(5) . ?
C98 H98 0.9300 . ?
C98 C97 1.404(5) . ?
C98 C99 1.365(6) . ?
C105 C104 1.418(5) . ?
C97 H97 0.9300 . ?
C145 C144 1.393(5) . ?
C145 C148 1.504(5) . ?
C75 H75 0.9300 . ?
C75 C74 1.385(5) . ?
C27 H27 0.9300 . ?
C27 C26 1.386(5) . ?
C27 C22 1.382(6) . ?
C32 C34 1.428(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.383(5) . ?
C57 C58 1.391(5) . ?
C57 C60 1.508(5) . ?
C138 H138 0.9300 . ?
C138 C139 1.388(5) . ?
C38 H38 0.9300 . ?
C89 C88 1.401(6) . ?
C25 C26 1.392(5) . ?
C25 C24 1.394(5) . ?
C149 H14A 0.9700 . ?
C149 H14B 0.9700 . ?
C149 C150 1.516(5) . ?
C99 H99 0.9300 . ?
C99 C100 1.410(5) . ?
C17 C16 1.391(6) . ?
C17 C18 1.389(5) . ?
C17 C20 1.523(5) . ?
C49 C45 1.438(6) . ?
C49 C48 1.410(6) . ?
C121 C124 1.483(5) . ?
C121 C122 1.407(6) . ?
C121 C120 1.384(6) . ?
C71 H71 0.9300 . ?
C71 C72 1.379(5) . ?
C111 H111 0.9300 . ?
C111 C112 1.382(5) . ?
C63 H63 0.9300 . ?
C63 C62 1.401(6) . ?
C127 H127 0.9300 . ?
C127 C128 1.382(6) . ?
C151 H151 0.9300 . ?
C151 C150 1.390(5) . ?
C26 H26 0.9300 . ?
C91 H91 0.9300 . ?
C91 C92 1.437(6) . ?
C91 C90 1.348(7) . ?
C45 C44 1.410(5) . ?
C131 H131 0.9300 . ?
C131 C130 1.380(6) . ?
C155 H155 0.9300 . ?
C155 C150 1.393(5) . ?
C78 C79 1.393(6) . ?
C78 C83 1.383(6) . ?
C78 C77 1.511(6) . ?
C73 C74 1.376(6) . ?
C73 C72 1.393(6) . ?
C73 C76 1.511(5) . ?
C100 C102 1.437(6) . ?
C82 H82 0.9300 . ?
C82 C83 1.396(6) . ?
C106 H106 0.9300 . ?
C106 C104 1.414(5) . ?
C106 C107 1.366(6) . ?
C88 C87 1.407(6) . ?
C88 C90 1.429(6) . ?
C108 H108 0.9300 . ?
C108 C107 1.401(5) . ?
C144 H144 0.9300 . ?
C47 H47 0.9300 . ?
C47 C48 1.441(6) . ?
C47 C46 1.353(7) . ?
C113 C114 1.400(7) . ?
C113 C112 1.386(6) . ?
C113 C116 1.522(6) . ?
C16 H16 0.9300 . ?
C136 H136 0.9300 . ?
C136 C135 1.397(6) . ?
C19 H19 0.9300 . ?
C19 C18 1.397(5) . ?
C44 C43 1.394(7) . ?
C44 C46 1.429(7) . ?
C134 C135 1.386(6) . ?
C134 C139 1.388(6) . ?
C134 C133 1.511(6) . ?
C30 H30 0.9300 . ?
C92 C94 1.406(6) . ?
C59 H59 0.9300 . ?
C59 C58 1.391(5) . ?
C87 H87 0.9300 . ?
C87 C86 1.368(7) . ?
C58 H58 0.9300 . ?
C96 H96 0.9300 . ?
C96 C95 1.405(5) . ?
C9 C8 1.422(6) . ?
C9 C5 1.445(6) . ?
C50 H50 0.9300 . ?
C50 C48 1.394(7) . ?
C50 C51 1.362(6) . ?
C18 H18 0.9300 . ?
C128 H128 0.9300 . ?
C128 C129 1.392(7) . ?
C104 C103 1.429(5) . ?
O25 H25A 0.8499 . ?
O25 H25B 0.8500 . ?
C34 H34 0.9300 . ?
C34 C35 1.356(6) . ?
C67 H67 0.9300 . ?
C67 C62 1.389(6) . ?
C62 C61 1.515(5) . ?
C107 H107 0.9300 . ?
C85 H85 0.9300 . ?
C85 C86 1.389(6) . ?
C114 H114 0.9300 . ?
C114 C115 1.386(6) . ?
C74 H74 0.9300 . ?
C43 H43 0.9300 . ?
C43 C42 1.363(7) . ?
C42 H42 0.9300 . ?
C42 C41 1.400(6) . ?
C148 H14C 0.9700 . ?
C148 H14D 0.9700 . ?
C115 H115 0.9300 . ?
C94 H94 0.9300 . ?
C94 C95 1.373(6) . ?
C135 H135 0.9300 . ?
C86 H86 0.9300 . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C95 H95 0.9300 . ?
C52 H52 0.9300 . ?
C52 C51 1.404(5) . ?
C24 H24 0.9300 . ?
C24 C23 1.390(5) . ?
C103 H103 0.9300 . ?
C103 C102 1.356(6) . ?
C72 H72 0.9300 . ?
C139 H139 0.9300 . ?
C22 C23 1.390(5) . ?
C22 C21 1.511(5) . ?
C122 H122 0.9300 . ?
C122 C123 1.389(6) . ?
C8 C7 1.430(6) . ?
C8 C10 1.403(7) . ?
C79 H79 0.9300 . ?
C102 H102 0.9300 . ?
C23 H23 0.9300 . ?
C83 H83 0.9300 . ?
C41 H41 0.9300 . ?
C129 C130 1.380(7) . ?
C129 C132 1.512(6) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C4 C5 1.417(6) . ?
C4 C3 1.398(6) . ?
C4 C6 1.434(7) . ?
C112 H112 0.9300 . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C3 H3 0.9300 . ?
C3 C2 1.375(7) . ?
C35 H35 0.9300 . ?
C120 H120 0.9300 . ?
C120 C119 1.402(6) . ?
C1 H1 0.9300 . ?
C1 C2 1.397(7) . ?
C76 H76A 0.9700 . ?
C76 H76B 0.9700 . ?
C76 H76C 0.9700 . ?
C76 H76D 0.9700 . ?
C76 S2A 1.924(9) . ?
C123 H123 0.9300 . ?
C123 C118 1.383(7) . ?
C46 H46 0.9300 . ?
C6 H6 0.9300 . ?
C6 C7 1.350(7) . ?
C51 H51 0.9300 . ?
C77 H77A 0.9700 . ?
C77 H77B 0.9700 . ?
C77 H77C 0.9700 . ?
C77 H77D 0.9700 . ?
C77 S2A 1.482(9) . ?
C12 H12 0.9300 . ?
C12 C11 1.397(8) . ?
C118 C119 1.391(6) . ?
C118 C117 1.518(6) . ?
C7 H7 0.9300 . ?
C119 H119 0.9300 . ?
C133 H13C 0.9700 . ?
C133 H13D 0.9700 . ?
C133 H13A 0.9700 . ?
C133 H13B 0.9700 . ?
C117 H11A 0.9700 . ?
C117 H11B 0.9700 . ?
C90 H90 0.9300 . ?
C130 H130 0.9300 . ?
C132 H13G 0.9700 . ?
C132 H13H 0.9700 . ?
C132 H13E 0.9700 . ?
C132 H13F 0.9700 . ?
C116 H11C 0.9700 . ?
C116 H11D 0.9700 . ?
C10 H10 0.9300 . ?
C10 C11 1.369(7) . ?
C2 H2 0.9300 . ?
C11 H11 0.9300 . ?
O26 H26A 0.8500 . ?
O26 H26B 0.8500 . ?
O25A H25C 0.8500 . ?
O25A H25D 0.8500 . ?
O26A H26C 0.8499 . ?
O26A H26D 0.8501 . ?

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
O19 Eu3 Eu4 132.99(6) 2_767 . ?
O19 Eu3 N9 96.98(9) 2_767 . ?
O19 Eu3 C156 26.96(9) 2_767 2_767 ?
O19 Eu3 N10 72.45(9) 2_767 . ?
O19 Eu3 C84 140.23(8) 2_767 . ?
O19 Eu3 C125 84.90(9) 2_767 . ?
O20 Eu3 Eu4 135.87(6) 2_767 . ?
O20 Eu3 O19 53.19(8) 2_767 2_767 ?
O20 Eu3 N9 74.57(8) 2_767 . ?
O20 Eu3 C156 26.49(9) 2_767 2_767 ?
O20 Eu3 N10 104.26(9) 2_767 . ?
O20 Eu3 C84 93.74(8) 2_767 . ?
O20 Eu3 C125 95.19(8) 2_767 . ?
O11 Eu3 Eu4 72.67(6) . . ?
O11 Eu3 O19 130.19(8) . 2_767 ?
O11 Eu3 O20 78.60(8) . 2_767 ?
O11 Eu3 N9 79.31(9) . . ?
O11 Eu3 C156 103.61(9) . 2_767 ?
O11 Eu3 N10 139.61(9) . . ?
O11 Eu3 C84 18.56(8) . . ?
O11 Eu3 C125 88.17(9) . . ?
O17 Eu3 Eu4 58.72(6) . . ?
O17 Eu3 O19 84.26(8) . 2_767 ?
O17 Eu3 O20 132.76(8) . 2_767 ?
O17 Eu3 O11 130.89(9) . . ?
O17 Eu3 N9 137.45(9) . . ?
O17 Eu3 C156 108.01(9) . 2_767 ?
O17 Eu3 N10 76.79(9) . . ?
O17 Eu3 C84 112.42(9) . . ?
O17 Eu3 C125 57.39(8) . . ?
O21 Eu3 Eu4 64.40(6) . . ?
O21 Eu3 O19 79.31(8) . 2_767 ?
O21 Eu3 O20 77.96(8) . 2_767 ?
O21 Eu3 O11 79.13(9) . . ?
O21 Eu3 O17 74.42(8) . . ?
O21 Eu3 N9 147.82(9) . . ?
O21 Eu3 C156 74.51(9) . 2_767 ?
O21 Eu3 N10 141.24(9) . . ?
O21 Eu3 C84 71.69(9) . . ?
O21 Eu3 C125 18.21(8) . . ?
O16 Eu3 Eu4 54.14(7) . . ?
O16 Eu3 O19 151.82(9) . 2_767 ?
O16 Eu3 O20 147.15(9) . 2_767 ?
O16 Eu3 O11 77.03(9) . . ?
O16 Eu3 O17 80.08(9) . . ?
O16 Eu3 O21 118.11(9) . . ?
O16 Eu3 N9 79.53(9) . . ?
O16 Eu3 C156 166.94(10) . 2_767 ?
O16 Eu3 N10 81.20(9) . . ?
O16 Eu3 C84 67.88(9) . . ?
O16 Eu3 C125 105.65(9) . . ?
N9 Eu3 Eu4 129.66(6) . . ?
N9 Eu3 C156 87.74(9) . 2_767 ?
N9 Eu3 N10 63.44(9) . . ?
N9 Eu3 C84 93.59(9) . . ?
N9 Eu3 C125 165.11(9) . . ?
C156 Eu3 Eu4 138.77(7) 2_767 . ?
C156 Eu3 C84 116.29(9) 2_767 . ?
C156 Eu3 C125 87.40(9) 2_767 . ?
N10 Eu3 Eu4 119.38(6) . . ?
N10 Eu3 C156 90.55(9) . 2_767 ?
N10 Eu3 C84 144.74(9) . . ?
N10 Eu3 C125 130.68(9) . . ?
C84 Eu3 Eu4 54.12(6) . . ?
C84 Eu3 C125 76.03(9) . . ?
C125 Eu3 Eu4 51.88(6) . . ?
O9 Eu1 Eu2 63.84(6) . . ?
O9 Eu1 O7 79.15(8) . 2_656 ?
O9 Eu1 O23 77.66(8) . 1_444 ?
O9 Eu1 O8 78.74(8) . 2_656 ?
O9 Eu1 N3 147.44(9) . . ?
O9 Eu1 N4 142.03(9) . . ?
O9 Eu1 C68 75.63(9) . 2_656 ?
O9 Eu1 C140 69.51(8) . 1_444 ?
O9 Eu1 C69 18.58(8) . . ?
O7 Eu1 Eu2 130.21(6) 2_656 . ?
O7 Eu1 N3 100.03(9) 2_656 . ?
O7 Eu1 N4 70.93(8) 2_656 . ?
O7 Eu1 C68 26.50(9) 2_656 2_656 ?
O7 Eu1 C140 140.58(8) 2_656 1_444 ?
O7 Eu1 C69 82.93(9) 2_656 . ?
O23 Eu1 Eu2 71.93(6) 1_444 . ?
O23 Eu1 O7 132.73(8) 1_444 2_656 ?
O23 Eu1 O8 82.57(8) 1_444 2_656 ?
O23 Eu1 N3 79.65(9) 1_444 . ?
O23 Eu1 N4 140.21(9) 1_444 . ?
O23 Eu1 C68 107.17(9) 1_444 2_656 ?
O23 Eu1 C140 18.36(8) 1_444 1_444 ?
O23 Eu1 C69 87.66(9) 1_444 . ?
O8 Eu1 Eu2 138.05(6) 2_656 . ?
O8 Eu1 O7 52.69(8) 2_656 2_656 ?
O8 Eu1 N3 75.41(8) 2_656 . ?
O8 Eu1 N4 100.02(9) 2_656 . ?
O8 Eu1 C68 26.33(9) 2_656 2_656 ?
O8 Eu1 C140 96.98(8) 2_656 1_444 ?
O8 Eu1 C69 95.50(8) 2_656 . ?
O2 Eu1 Eu2 56.96(6) . . ?
O2 Eu1 O9 120.12(9) . . ?
O2 Eu1 O7 149.78(8) . 2_656 ?
O2 Eu1 O23 76.74(9) . 1_444 ?
O2 Eu1 O8 147.35(8) . 2_656 ?
O2 Eu1 N3 76.22(9) . . ?
O2 Eu1 N4 81.05(9) . . ?
O2 Eu1 C68 164.16(9) . 2_656 ?
O2 Eu1 C140 69.38(9) . 1_444 ?
O2 Eu1 C69 108.45(9) . . ?
O6 Eu1 Eu2 57.57(6) . . ?
O6 Eu1 O9 75.57(8) . . ?
O6 Eu1 O7 82.66(8) . 2_656 ?
O6 Eu1 O23 129.15(9) . 1_444 ?
O6 Eu1 O8 131.84(8) . 2_656 ?
O6 Eu1 O2 80.57(9) . . ?
O6 Eu1 N3 136.92(9) . . ?
O6 Eu1 N4 77.88(9) . . ?
O6 Eu1 C68 106.89(9) . 2_656 ?
O6 Eu1 C140 110.80(9) . 1_444 ?
O6 Eu1 C69 57.71(9) . . ?
N3 Eu1 Eu2 129.17(6) . . ?
N3 Eu1 N4 63.10(9) . . ?
N3 Eu1 C68 89.24(9) . 2_656 ?
N3 Eu1 C140 94.25(9) . 1_444 ?
N3 Eu1 C69 165.17(9) . . ?
N4 Eu1 Eu2 120.97(6) . . ?
N4 Eu1 C68 86.81(9) . 2_656 ?
N4 Eu1 C140 146.67(8) . 1_444 ?
N4 Eu1 C69 130.95(9) . . ?
C68 Eu1 Eu2 138.85(7) 2_656 . ?
C68 Eu1 C140 118.77(9) 2_656 1_444 ?
C68 Eu1 C69 87.20(9) 2_656 . ?
C140 Eu1 Eu2 53.64(6) 1_444 . ?
C69 Eu1 Eu2 51.82(6) . . ?
C69 Eu1 C140 74.99(9) . 1_444 ?
Eu1 Eu2 H28B 128.3 . . ?
O10 Eu2 Eu1 59.88(6) . . ?
O10 Eu2 O28 134.97(9) . . ?
O10 Eu2 H28B 112.7 . . ?
O10 Eu2 N6 67.03(9) . . ?
O10 Eu2 N5 73.44(9) . . ?
O5 Eu2 Eu1 65.48(6) . . ?
O5 Eu2 O10 75.31(8) . . ?
O5 Eu2 O1 79.12(9) . . ?
O5 Eu2 O3 144.81(9) . 1_455 ?
O5 Eu2 O28 77.78(9) . . ?
O5 Eu2 H28B 63.5 . . ?
O5 Eu2 N6 76.32(9) . . ?
O5 Eu2 N5 135.07(10) . . ?
O24 Eu2 Eu1 51.77(6) 1_444 . ?
O24 Eu2 O10 77.45(8) 1_444 . ?
O24 Eu2 O5 117.10(9) 1_444 . ?
O24 Eu2 O1 74.86(9) 1_444 . ?
O24 Eu2 O3 81.28(9) 1_444 1_455 ?
O24 Eu2 O28 147.53(9) 1_444 . ?
O24 Eu2 H28B 168.8 1_444 . ?
O24 Eu2 N6 137.48(9) 1_444 . ?
O24 Eu2 N5 86.41(9) 1_444 . ?
O1 Eu2 Eu1 68.01(6) . . ?
O1 Eu2 O10 127.61(8) . . ?
O1 Eu2 O3 77.42(9) . 1_455 ?
O1 Eu2 O28 80.58(9) . . ?
O1 Eu2 H28B 94.7 . . ?
O1 Eu2 N6 146.29(9) . . ?
O1 Eu2 N5 145.80(10) . . ?
O3 Eu2 Eu1 126.70(6) 1_455 . ?
O3 Eu2 O10 139.82(9) 1_455 . ?
O3 Eu2 O28 72.81(9) 1_455 . ?
O3 Eu2 H28B 92.7 1_455 . ?
O3 Eu2 N6 111.39(9) 1_455 . ?
O3 Eu2 N5 71.55(10) 1_455 . ?
O28 Eu2 Eu1 134.92(6) . . ?
O28 Eu2 H28B 22.4 . . ?
O28 Eu2 N6 71.95(9) . . ?
O28 Eu2 N5 103.10(9) . . ?
N6 Eu2 Eu1 120.04(7) . . ?
N6 Eu2 H28B 53.6 . . ?
N5 Eu2 Eu1 121.16(7) . . ?
N5 Eu2 H28B 100.7 . . ?
N5 Eu2 N6 62.12(10) . . ?
O12 Eu4 Eu3 52.89(7) . . ?
O12 Eu4 O18 119.53(9) . . ?
O12 Eu4 O22 79.44(9) . . ?
O12 Eu4 O15 79.83(9) . . ?
O12 Eu4 O14 76.02(9) . 2_766 ?
O12 Eu4 O13 129.09(9) . 2_766 ?
O12 Eu4 N8 142.51(9) . . ?
O12 Eu4 N7 89.10(10) . . ?
O12 Eu4 C109 65.57(9) . . ?
O12 Eu4 C124 101.99(10) . 2_766 ?
O18 Eu4 Eu3 66.94(6) . . ?
O18 Eu4 O22 77.93(9) . . ?
O18 Eu4 O15 76.98(9) . . ?
O18 Eu4 O14 140.81(9) . 2_766 ?
O18 Eu4 O13 98.64(9) . 2_766 ?
O18 Eu4 N8 75.74(9) . . ?
O18 Eu4 N7 137.24(10) . . ?
O18 Eu4 C109 75.78(9) . . ?
O18 Eu4 C124 119.48(10) . 2_766 ?
O22 Eu4 Eu3 62.05(6) . . ?
O22 Eu4 O15 133.47(9) . . ?
O22 Eu4 O14 141.06(9) . 2_766 ?
O22 Eu4 O13 145.11(8) . 2_766 ?
O22 Eu4 N8 70.34(9) . . ?
O22 Eu4 N7 77.18(9) . . ?
O22 Eu4 C109 115.89(9) . . ?
O22 Eu4 C124 156.61(10) . 2_766 ?
O15 Eu4 Eu3 72.19(6) . . ?
O15 Eu4 O14 70.62(9) . 2_766 ?
O15 Eu4 O13 77.40(9) . 2_766 ?
O15 Eu4 N8 137.42(9) . . ?
O15 Eu4 N7 143.24(10) . . ?
O15 Eu4 C109 18.99(9) . . ?
O15 Eu4 C124 68.93(10) . 2_766 ?
O14 Eu4 Eu3 120.54(6) 2_766 . ?
O14 Eu4 N8 115.08(9) 2_766 . ?
O14 Eu4 N7 72.71(10) 2_766 . ?
O14 Eu4 C109 80.30(9) 2_766 . ?
O14 Eu4 C124 26.79(10) 2_766 2_766 ?
O13 Eu4 Eu3 148.52(6) 2_766 . ?
O13 Eu4 O14 53.58(8) 2_766 2_766 ?
O13 Eu4 N8 75.14(9) 2_766 . ?
O13 Eu4 N7 83.07(9) 2_766 . ?
O13 Eu4 C109 96.28(9) 2_766 . ?
O13 Eu4 C124 27.12(10) 2_766 2_766 ?
N8 Eu4 Eu3 123.79(6) . . ?
N8 Eu4 C109 148.54(10) . . ?
N8 Eu4 C124 97.55(10) . 2_766 ?
N7 Eu4 Eu3 126.93(7) . . ?
N7 Eu4 N8 63.35(10) . . ?
N7 Eu4 C109 146.85(10) . . ?
N7 Eu4 C124 79.50(10) . 2_766 ?
C109 Eu4 Eu3 53.91(7) . . ?
C124 Eu4 Eu3 137.01(8) 2_766 . ?
C124 Eu4 C109 85.07(10) 2_766 . ?
C149 S5 C148 100.87(18) . . ?
C20 S1 C21 101.4(2) . . ?
C60 S3 C61 100.9(2) . . ?
C76 S2 C77 103.0(2) . . ?
C117 S4 C116 101.2(3) . . ?
C133 S6A C132 98.7(3) . . ?
C133 S6 C132 95.1(3) . . ?
C156 O19 Eu3 92.3(2) . 2_767 ?
C156 O20 Eu3 93.4(2) . 2_767 ?
C84 O11 Eu3 124.6(2) . . ?
C141 O17 Eu3 148.4(2) . . ?
C69 O9 Eu1 125.2(2) . . ?
C69 O10 Eu2 141.0(2) . . ?
C53 O5 Eu2 132.2(2) . . ?
C68 O7 Eu1 91.3(2) . 2_656 ?
C84 O12 Eu4 164.9(3) . . ?
C125 O21 Eu3 126.2(2) . . ?
C140 O24 Eu2 164.8(2) . 1_666 ?
C140 O23 Eu1 125.4(2) . 1_666 ?
C68 O8 Eu1 95.1(2) . 2_656 ?
H27A O27 H27B 109.5 . . ?
C141 O18 Eu4 131.1(2) . . ?
C125 O22 Eu4 139.7(2) . . ?
C13 O1 Eu2 130.3(2) . . ?
C109 O15 Eu4 122.8(2) . . ?
C28 O3 Eu2 135.5(2) . 1_655 ?
C13 O2 Eu1 150.6(2) . . ?
C124 O14 Eu4 90.7(2) . 2_766 ?
C53 O6 Eu1 151.4(2) . . ?
C37 N3 Eu1 120.3(2) . . ?
C40 N3 Eu1 121.2(2) . . ?
C40 N3 C37 118.3(3) . . ?
Eu2 O28 H28A 109.6 . . ?
Eu2 O28 H28B 85.1 . . ?
H28A O28 H28B 123.8 . . ?
C124 O13 Eu4 92.8(2) . 2_766 ?
C109 O16 Eu3 159.2(2) . . ?
C101 N9 Eu3 120.4(2) . . ?
C97 N9 Eu3 121.2(2) . . ?
C97 N9 C101 118.1(3) . . ?
C93 N8 Eu4 118.1(2) . . ?
C96 N8 Eu4 123.9(3) . . ?
C96 N8 C93 117.5(3) . . ?
C33 N4 Eu1 119.6(2) . . ?
C29 N4 Eu1 122.7(2) . . ?
C29 N4 C33 117.7(3) . . ?
O19 C156 Eu3 60.76(18) . 2_767 ?
O19 C156 C153 119.8(3) . . ?
O20 C156 Eu3 60.15(17) . 2_767 ?
O20 C156 O19 120.0(3) . . ?
O20 C156 C153 120.2(3) . . ?
C153 C156 Eu3 168.8(2) . 2_767 ?
C105 N10 Eu3 118.8(2) . . ?
C108 N10 Eu3 123.4(2) . . ?
C108 N10 C105 117.8(3) . . ?
C49 N6 Eu2 119.0(3) . . ?
C52 N6 Eu2 122.8(3) . . ?
C52 N6 C49 117.7(3) . . ?
O7 C68 Eu1 62.16(18) . 2_656 ?
O7 C68 C65 120.4(3) . . ?
O8 C68 Eu1 58.56(17) . 2_656 ?
O8 C68 O7 120.2(3) . . ?
O8 C68 C65 119.3(3) . . ?
C65 C68 Eu1 171.1(2) . 2_656 ?
C154 C153 C156 120.5(3) . . ?
C152 C153 C156 120.6(3) . . ?
C152 C153 C154 118.8(3) . . ?
C54 C55 H55 120.4 . . ?
C56 C55 H55 120.4 . . ?
C56 C55 C54 119.2(3) . . ?
C89 N7 Eu4 121.8(2) . . ?
C85 N7 Eu4 120.2(3) . . ?
C85 N7 C89 117.9(3) . . ?
C142 C147 H147 119.8 . . ?
C146 C147 H147 119.8 . . ?
C146 C147 C142 120.4(3) . . ?
C64 C65 C68 120.5(3) . . ?
C66 C65 C68 120.8(3) . . ?
C66 C65 C64 118.7(3) . . ?
C45 N5 Eu2 122.4(2) . . ?
C41 N5 Eu2 119.7(3) . . ?
C41 N5 C45 117.8(3) . . ?
N3 C37 C36 122.5(3) . . ?
N3 C37 C33 118.1(3) . . ?
C36 C37 C33 119.3(3) . . ?
C1 N1 C5 118.1(4) . . ?
C138 C137 C140 120.0(3) . . ?
C136 C137 C140 120.9(3) . . ?
C136 C137 C138 119.1(3) . . ?
N9 C101 C105 118.1(3) . . ?
N9 C101 C100 122.5(3) . . ?
C100 C101 C105 119.4(3) . . ?
C153 C154 H154 119.8 . . ?
C155 C154 C153 120.5(3) . . ?
C155 C154 H154 119.8 . . ?
C37 C36 C38 117.8(3) . . ?
C37 C36 C35 119.9(4) . . ?
C38 C36 C35 122.2(3) . . ?
C127 C126 C125 120.7(3) . . ?
C131 C126 C127 119.0(4) . . ?
C131 C126 C125 120.3(3) . . ?
C12 N2 C9 116.8(4) . . ?
O24 C140 Eu1 89.0(2) . 1_666 ?
O24 C140 C137 117.9(3) . . ?
O23 C140 Eu1 36.24(16) . 1_666 ?
O23 C140 O24 125.2(3) . . ?
O23 C140 C137 116.9(3) . . ?
C137 C140 Eu1 153.1(2) . 1_666 ?
C55 C54 C53 119.9(3) . . ?
C59 C54 C55 120.2(3) . . ?
C59 C54 C53 119.9(3) . . ?
C142 C143 H143 120.0 . . ?
C142 C143 C144 119.9(3) . . ?
C144 C143 H143 120.0 . . ?
N8 C93 C89 118.0(3) . . ?
N8 C93 C92 123.0(4) . . ?
C92 C93 C89 119.1(4) . . ?
C147 C142 C141 120.1(3) . . ?
C143 C142 C147 119.3(3) . . ?
C143 C142 C141 120.6(3) . . ?
O11 C84 Eu3 36.86(16) . . ?
O11 C84 O12 124.1(3) . . ?
O11 C84 C81 117.7(3) . . ?
O12 C84 Eu3 87.2(2) . . ?
O12 C84 C81 118.2(3) . . ?
C81 C84 Eu3 154.5(2) . . ?
N3 C40 H40 118.6 . . ?
N3 C40 C39 122.8(3) . . ?
C39 C40 H40 118.6 . . ?
C147 C146 H146 119.7 . . ?
C147 C146 C145 120.6(3) . . ?
C145 C146 H146 119.7 . . ?
C75 C70 C69 119.8(3) . . ?
C71 C70 C75 118.4(3) . . ?
C71 C70 C69 121.8(3) . . ?
C40 C39 H39 120.4 . . ?
C38 C39 C40 119.3(4) . . ?
C38 C39 H39 120.4 . . ?
N4 C33 C37 118.0(3) . . ?
N4 C33 C32 122.7(3) . . ?
C32 C33 C37 119.3(3) . . ?
C15 C14 C13 121.2(3) . . ?
C15 C14 C19 118.5(3) . . ?
C19 C14 C13 120.3(3) . . ?
C65 C64 H64 119.7 . . ?
C63 C64 C65 120.6(4) . . ?
C63 C64 H64 119.7 . . ?
C65 C66 H66 119.7 . . ?
C67 C66 C65 120.5(4) . . ?
C67 C66 H66 119.7 . . ?
C55 C56 H56 119.5 . . ?
C55 C56 C57 121.0(3) . . ?
C57 C56 H56 119.5 . . ?
O3 C28 C25 117.0(3) . . ?
O4 C28 O3 124.9(4) . . ?
O4 C28 C25 118.2(3) . . ?
C32 C31 H31 120.4 . . ?
C30 C31 H31 120.4 . . ?
C30 C31 C32 119.2(3) . . ?
C153 C152 H152 119.9 . . ?
C151 C152 C153 120.2(3) . . ?
C151 C152 H152 119.9 . . ?
C111 C110 C109 119.7(3) . . ?
C111 C110 C115 119.4(3) . . ?
C115 C110 C109 120.9(4) . . ?
N4 C29 H29 118.3 . . ?
N4 C29 C30 123.5(3) . . ?
C30 C29 H29 118.3 . . ?
C81 C80 H80 119.2 . . ?
C79 C80 H80 119.2 . . ?
C79 C80 C81 121.6(3) . . ?
C80 C81 C84 119.5(3) . . ?
C82 C81 C84 121.8(3) . . ?
C82 C81 C80 118.7(3) . . ?
C97 C98 H98 120.4 . . ?
C99 C98 H98 120.4 . . ?
C99 C98 C97 119.1(4) . . ?
N10 C105 C101 118.3(3) . . ?
N10 C105 C104 122.3(3) . . ?
C104 C105 C101 119.4(3) . . ?
O1 C13 O2 125.5(3) . . ?
O1 C13 C14 117.7(3) . . ?
O2 C13 C14 116.8(3) . . ?
N9 C97 C98 123.0(4) . . ?
N9 C97 H97 118.5 . . ?
C98 C97 H97 118.5 . . ?
C146 C145 C144 119.0(3) . . ?
C146 C145 C148 121.1(3) . . ?
C144 C145 C148 119.8(3) . . ?
C70 C75 H75 119.7 . . ?
C74 C75 C70 120.7(4) . . ?
C74 C75 H75 119.7 . . ?
O15 C109 Eu4 38.19(17) . . ?
O15 C109 O16 124.5(3) . . ?
O15 C109 C110 117.8(3) . . ?
O16 C109 Eu4 90.0(2) . . ?
O16 C109 C110 117.7(3) . . ?
C110 C109 Eu4 148.3(3) . . ?
C26 C27 H27 119.3 . . ?
C22 C27 H27 119.3 . . ?
C22 C27 C26 121.4(4) . . ?
C33 C32 C34 120.2(3) . . ?
C31 C32 C33 117.5(3) . . ?
C31 C32 C34 122.3(3) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 C14 120.5(3) . . ?
C16 C15 H15 119.7 . . ?
C56 C57 C58 119.4(3) . . ?
C56 C57 C60 120.9(3) . . ?
C58 C57 C60 119.6(4) . . ?
C137 C138 H138 119.7 . . ?
C139 C138 C137 120.7(4) . . ?
C139 C138 H138 119.7 . . ?
C36 C38 H38 120.4 . . ?
C39 C38 C36 119.2(3) . . ?
C39 C38 H38 120.4 . . ?
N7 C89 C93 117.8(3) . . ?
N7 C89 C88 122.5(4) . . ?
C88 C89 C93 119.6(4) . . ?
C26 C25 C28 120.3(3) . . ?
C26 C25 C24 118.3(3) . . ?
C24 C25 C28 121.5(3) . . ?
S5 C149 H14A 108.5 . . ?
S5 C149 H14B 108.5 . . ?
H14A C149 H14B 107.5 . . ?
C150 C149 S5 115.3(3) . . ?
C150 C149 H14A 108.5 . . ?
C150 C149 H14B 108.5 . . ?
C98 C99 H99 120.4 . . ?
C98 C99 C100 119.3(3) . . ?
C100 C99 H99 120.4 . . ?
O9 C69 Eu1 36.19(15) . . ?
O9 C69 C70 117.7(3) . . ?
O10 C69 Eu1 107.3(2) . . ?
O10 C69 O9 124.9(3) . . ?
O10 C69 C70 117.4(3) . . ?
C70 C69 Eu1 124.8(2) . . ?
C16 C17 C20 118.5(4) . . ?
C18 C17 C16 118.8(3) . . ?
C18 C17 C20 122.6(4) . . ?
N6 C49 C45 117.7(4) . . ?
N6 C49 C48 122.4(4) . . ?
C48 C49 C45 119.9(4) . . ?
C122 C121 C124 119.2(4) . . ?
C120 C121 C124 121.5(4) . . ?
C120 C121 C122 119.3(4) . . ?
C70 C71 H71 119.8 . . ?
C72 C71 C70 120.3(4) . . ?
C72 C71 H71 119.8 . . ?
C110 C111 H111 119.9 . . ?
C112 C111 C110 120.2(4) . . ?
C112 C111 H111 119.9 . . ?
C64 C63 H63 119.7 . . ?
C64 C63 C62 120.5(4) . . ?
C62 C63 H63 119.7 . . ?
C126 C127 H127 120.1 . . ?
C128 C127 C126 119.7(4) . . ?
C128 C127 H127 120.1 . . ?
C152 C151 H151 119.5 . . ?
C152 C151 C150 121.1(3) . . ?
C150 C151 H151 119.5 . . ?
C27 C26 C25 120.4(4) . . ?
C27 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
C92 C91 H91 119.7 . . ?
C90 C91 H91 119.7 . . ?
C90 C91 C92 120.7(4) . . ?
O5 C53 O6 125.0(3) . . ?
O5 C53 C54 119.3(3) . . ?
O6 C53 C54 115.7(3) . . ?
N5 C45 C49 117.9(3) . . ?
N5 C45 C44 122.4(4) . . ?
C44 C45 C49 119.7(4) . . ?
C126 C131 H131 119.5 . . ?
C130 C131 C126 120.9(4) . . ?
C130 C131 H131 119.5 . . ?
C154 C155 H155 119.6 . . ?
C154 C155 C150 120.7(3) . . ?
C150 C155 H155 119.6 . . ?
C79 C78 C77 120.5(4) . . ?
C83 C78 C79 119.1(4) . . ?
C83 C78 C77 120.3(4) . . ?
O14 C124 Eu4 62.5(2) . 2_766 ?
O14 C124 O13 121.4(3) . . ?
O14 C124 C121 118.3(3) . . ?
O13 C124 Eu4 60.08(18) . 2_766 ?
O13 C124 C121 120.3(3) . . ?
C121 C124 Eu4 168.0(3) . 2_766 ?
C74 C73 C72 118.6(4) . . ?
C74 C73 C76 120.4(4) . . ?
C72 C73 C76 121.0(4) . . ?
C101 C100 C99 118.0(3) . . ?
C101 C100 C102 120.1(4) . . ?
C99 C100 C102 122.0(3) . . ?
C81 C82 H82 120.2 . . ?
C81 C82 C83 119.5(4) . . ?
C83 C82 H82 120.2 . . ?
C104 C106 H106 120.3 . . ?
C107 C106 H106 120.3 . . ?
C107 C106 C104 119.4(4) . . ?
C89 C88 C87 117.6(4) . . ?
C89 C88 C90 119.7(4) . . ?
C87 C88 C90 122.7(4) . . ?
O21 C125 Eu3 35.58(16) . . ?
O21 C125 C126 117.7(3) . . ?
O22 C125 Eu3 106.3(2) . . ?
O22 C125 O21 124.9(3) . . ?
O22 C125 C126 117.4(3) . . ?
C126 C125 Eu3 125.9(2) . . ?
N10 C108 H108 118.1 . . ?
N10 C108 C107 123.7(3) . . ?
C107 C108 H108 118.1 . . ?
C143 C144 C145 120.8(3) . . ?
C143 C144 H144 119.6 . . ?
C145 C144 H144 119.6 . . ?
C151 C150 C149 118.6(3) . . ?
C151 C150 C155 118.6(3) . . ?
C155 C150 C149 122.8(3) . . ?
C48 C47 H47 119.5 . . ?
C46 C47 H47 119.5 . . ?
C46 C47 C48 121.1(4) . . ?
C114 C113 C116 122.2(4) . . ?
C112 C113 C114 118.9(4) . . ?
C112 C113 C116 118.8(4) . . ?
C15 C16 C17 121.1(4) . . ?
C15 C16 H16 119.5 . . ?
C17 C16 H16 119.5 . . ?
C137 C136 H136 120.0 . . ?
C137 C136 C135 119.9(4) . . ?
C135 C136 H136 120.0 . . ?
C14 C19 H19 119.5 . . ?
C14 C19 C18 121.1(4) . . ?
C18 C19 H19 119.5 . . ?
C45 C44 C46 119.2(4) . . ?
C43 C44 C45 118.0(4) . . ?
C43 C44 C46 122.8(4) . . ?
C135 C134 C139 118.8(4) . . ?
C135 C134 C133 120.7(4) . . ?
C139 C134 C133 120.5(4) . . ?
C31 C30 C29 119.3(4) . . ?
C31 C30 H30 120.4 . . ?
C29 C30 H30 120.4 . . ?
C93 C92 C91 119.8(4) . . ?
C93 C92 C94 117.9(4) . . ?
C94 C92 C91 122.3(4) . . ?
C54 C59 H59 120.0 . . ?
C54 C59 C58 119.9(3) . . ?
C58 C59 H59 120.0 . . ?
O17 C141 C142 116.9(3) . . ?
O18 C141 O17 124.9(3) . . ?
O18 C141 C142 118.2(3) . . ?
C88 C87 H87 120.2 . . ?
C86 C87 C88 119.6(4) . . ?
C86 C87 H87 120.2 . . ?
C57 C58 H58 119.9 . . ?
C59 C58 C57 120.2(4) . . ?
C59 C58 H58 119.9 . . ?
N8 C96 H96 118.3 . . ?
N8 C96 C95 123.5(4) . . ?
C95 C96 H96 118.3 . . ?
N2 C9 C8 123.0(4) . . ?
N2 C9 C5 118.4(4) . . ?
C8 C9 C5 118.7(4) . . ?
C48 C50 H50 120.2 . . ?
C51 C50 H50 120.2 . . ?
C51 C50 C48 119.6(4) . . ?
C17 C18 C19 119.9(4) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C127 C128 H128 119.5 . . ?
C127 C128 C129 121.1(4) . . ?
C129 C128 H128 119.5 . . ?
C105 C104 C103 119.8(4) . . ?
C106 C104 C105 117.7(3) . . ?
C106 C104 C103 122.6(4) . . ?
H25A O25 H25B 109.5 . . ?
C32 C34 H34 119.9 . . ?
C35 C34 C32 120.2(4) . . ?
C35 C34 H34 119.9 . . ?
C66 C67 H67 119.5 . . ?
C66 C67 C62 121.0(4) . . ?
C62 C67 H67 119.5 . . ?
C63 C62 C61 119.0(4) . . ?
C67 C62 C63 118.6(3) . . ?
C67 C62 C61 122.4(4) . . ?
C106 C107 C108 119.2(4) . . ?
C106 C107 H107 120.4 . . ?
C108 C107 H107 120.4 . . ?
N7 C85 H85 118.4 . . ?
N7 C85 C86 123.2(4) . . ?
C86 C85 H85 118.4 . . ?
C113 C114 H114 119.8 . . ?
C115 C114 C113 120.4(4) . . ?
C115 C114 H114 119.8 . . ?
C75 C74 H74 119.6 . . ?
C73 C74 C75 120.8(4) . . ?
C73 C74 H74 119.6 . . ?
C44 C43 H43 120.3 . . ?
C42 C43 C44 119.4(4) . . ?
C42 C43 H43 120.3 . . ?
C43 C42 H42 120.3 . . ?
C43 C42 C41 119.5(5) . . ?
C41 C42 H42 120.3 . . ?
S5 C148 H14C 109.0 . . ?
S5 C148 H14D 109.0 . . ?
C145 C148 S5 112.8(3) . . ?
C145 C148 H14C 109.0 . . ?
C145 C148 H14D 109.0 . . ?
H14C C148 H14D 107.8 . . ?
C110 C115 H115 119.9 . . ?
C114 C115 C110 120.1(4) . . ?
C114 C115 H115 119.9 . . ?
C92 C94 H94 120.5 . . ?
C95 C94 C92 119.0(4) . . ?
C95 C94 H94 120.5 . . ?
C136 C135 H135 119.5 . . ?
C134 C135 C136 120.9(4) . . ?
C134 C135 H135 119.5 . . ?
C87 C86 C85 119.1(4) . . ?
C87 C86 H86 120.4 . . ?
C85 C86 H86 120.4 . . ?
C49 C48 C47 118.8(4) . . ?
C50 C48 C49 118.0(4) . . ?
C50 C48 C47 123.1(4) . . ?
S3 C61 H61A 108.2 . . ?
S3 C61 H61B 108.2 . . ?
C62 C61 S3 116.4(3) . . ?
C62 C61 H61A 108.2 . . ?
C62 C61 H61B 108.2 . . ?
H61A C61 H61B 107.4 . . ?
C96 C95 H95 120.4 . . ?
C94 C95 C96 119.2(4) . . ?
C94 C95 H95 120.4 . . ?
N6 C52 H52 118.5 . . ?
N6 C52 C51 123.0(4) . . ?
C51 C52 H52 118.5 . . ?
C25 C24 H24 119.5 . . ?
C23 C24 C25 121.0(4) . . ?
C23 C24 H24 119.5 . . ?
C104 C103 H103 119.7 . . ?
C102 C103 C104 120.7(4) . . ?
C102 C103 H103 119.7 . . ?
C71 C72 C73 121.2(4) . . ?
C71 C72 H72 119.4 . . ?
C73 C72 H72 119.4 . . ?
C138 C139 H139 119.7 . . ?
C134 C139 C138 120.5(4) . . ?
C134 C139 H139 119.7 . . ?
C27 C22 C23 118.6(4) . . ?
C27 C22 C21 120.2(4) . . ?
C23 C22 C21 121.2(4) . . ?
C121 C122 H122 120.0 . . ?
C123 C122 C121 120.1(4) . . ?
C123 C122 H122 120.0 . . ?
C9 C8 C7 120.7(4) . . ?
C10 C8 C9 118.0(4) . . ?
C10 C8 C7 121.3(4) . . ?
C80 C79 C78 119.5(4) . . ?
C80 C79 H79 120.2 . . ?
C78 C79 H79 120.2 . . ?
C100 C102 H102 119.7 . . ?
C103 C102 C100 120.6(4) . . ?
C103 C102 H102 119.7 . . ?
C24 C23 C22 120.3(4) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C78 C83 C82 121.5(4) . . ?
C78 C83 H83 119.2 . . ?
C82 C83 H83 119.2 . . ?
N5 C41 C42 122.9(5) . . ?
N5 C41 H41 118.5 . . ?
C42 C41 H41 118.5 . . ?
C128 C129 C132 120.6(5) . . ?
C130 C129 C128 118.8(4) . . ?
C130 C129 C132 120.6(5) . . ?
S1 C20 H20A 108.0 . . ?
S1 C20 H20B 108.0 . . ?
C17 C20 S1 117.2(3) . . ?
C17 C20 H20A 108.0 . . ?
C17 C20 H20B 108.0 . . ?
H20A C20 H20B 107.2 . . ?
C5 C4 C6 120.1(4) . . ?
C3 C4 C5 117.3(4) . . ?
C3 C4 C6 122.6(4) . . ?
C111 C112 C113 120.9(4) . . ?
C111 C112 H112 119.6 . . ?
C113 C112 H112 119.6 . . ?
S3 C60 H60A 108.8 . . ?
S3 C60 H60B 108.8 . . ?
C57 C60 S3 113.8(3) . . ?
C57 C60 H60A 108.8 . . ?
C57 C60 H60B 108.8 . . ?
H60A C60 H60B 107.7 . . ?
N1 C5 C9 118.4(4) . . ?
N1 C5 C4 122.5(4) . . ?
C4 C5 C9 119.1(4) . . ?
S1 C21 H21A 108.6 . . ?
S1 C21 H21B 108.6 . . ?
C22 C21 S1 114.6(3) . . ?
C22 C21 H21A 108.6 . . ?
C22 C21 H21B 108.6 . . ?
H21A C21 H21B 107.6 . . ?
C4 C3 H3 120.1 . . ?
C2 C3 C4 119.8(4) . . ?
C2 C3 H3 120.1 . . ?
C36 C35 H35 119.5 . . ?
C34 C35 C36 120.9(4) . . ?
C34 C35 H35 119.5 . . ?
C121 C120 H120 120.1 . . ?
C121 C120 C119 119.7(4) . . ?
C119 C120 H120 120.1 . . ?
N1 C1 H1 118.2 . . ?
N1 C1 C2 123.5(5) . . ?
C2 C1 H1 118.2 . . ?
S2 C76 H76A 108.6 . . ?
S2 C76 H76B 108.6 . . ?
C73 C76 S2 114.8(3) . . ?
C73 C76 H76A 108.6 . . ?
C73 C76 H76B 108.6 . . ?
C73 C76 H76C 109.0 . . ?
C73 C76 H76D 109.0 . . ?
C73 C76 S2A 112.8(4) . . ?
H76A C76 H76B 107.5 . . ?
H76C C76 H76D 107.8 . . ?
S2A C76 H76C 109.0 . . ?
S2A C76 H76D 109.0 . . ?
C122 C123 H123 119.5 . . ?
C118 C123 C122 121.0(4) . . ?
C118 C123 H123 119.5 . . ?
C47 C46 C44 121.3(4) . . ?
C47 C46 H46 119.3 . . ?
C44 C46 H46 119.3 . . ?
C4 C6 H6 119.4 . . ?
C7 C6 C4 121.2(4) . . ?
C7 C6 H6 119.4 . . ?
C50 C51 C52 119.3(4) . . ?
C50 C51 H51 120.4 . . ?
C52 C51 H51 120.4 . . ?
S2 C77 H77A 110.5 . . ?
S2 C77 H77B 110.5 . . ?
C78 C77 S2 106.0(3) . . ?
C78 C77 H77A 110.5 . . ?
C78 C77 H77B 110.5 . . ?
C78 C77 H77C 106.6 . . ?
C78 C77 H77D 106.6 . . ?
H77A C77 H77B 108.7 . . ?
H77C C77 H77D 106.6 . . ?
S2A C77 C78 122.9(4) . . ?
S2A C77 H77C 106.6 . . ?
S2A C77 H77D 106.6 . . ?
N2 C12 H12 118.1 . . ?
N2 C12 C11 123.9(5) . . ?
C11 C12 H12 118.1 . . ?
C123 C118 C119 118.7(4) . . ?
C123 C118 C117 118.5(4) . . ?
C119 C118 C117 122.7(4) . . ?
C8 C7 H7 119.8 . . ?
C6 C7 C8 120.3(5) . . ?
C6 C7 H7 119.8 . . ?
C120 C119 H119 119.4 . . ?
C118 C119 C120 121.1(4) . . ?
C118 C119 H119 119.4 . . ?
S6A C133 H13C 109.2 . . ?
S6A C133 H13D 109.2 . . ?
S6 C133 H13A 109.5 . . ?
S6 C133 H13B 109.5 . . ?
C134 C133 S6A 111.8(4) . . ?
C134 C133 S6 110.6(3) . . ?
C134 C133 H13C 109.2 . . ?
C134 C133 H13D 109.2 . . ?
C134 C133 H13A 109.5 . . ?
C134 C133 H13B 109.5 . . ?
H13C C133 H13D 107.9 . . ?
H13A C133 H13B 108.1 . . ?
S4 C117 H11A 108.3 . . ?
S4 C117 H11B 108.3 . . ?
C118 C117 S4 116.1(4) . . ?
C118 C117 H11A 108.3 . . ?
C118 C117 H11B 108.3 . . ?
H11A C117 H11B 107.4 . . ?
C91 C90 C88 121.2(4) . . ?
C91 C90 H90 119.4 . . ?
C88 C90 H90 119.4 . . ?
C131 C130 H130 119.8 . . ?
C129 C130 C131 120.5(5) . . ?
C129 C130 H130 119.8 . . ?
S6A C132 H13G 109.8 . . ?
S6A C132 H13H 109.8 . . ?
S6 C132 H13E 109.2 . . ?
S6 C132 H13F 109.2 . . ?
C129 C132 S6A 109.6(4) . . ?
C129 C132 S6 112.1(4) . . ?
C129 C132 H13G 109.8 . . ?
C129 C132 H13H 109.8 . . ?
C129 C132 H13E 109.2 . . ?
C129 C132 H13F 109.2 . . ?
H13G C132 H13H 108.2 . . ?
H13E C132 H13F 107.9 . . ?
S4 C116 H11C 109.3 . . ?
S4 C116 H11D 109.3 . . ?
C113 C116 S4 111.5(4) . . ?
C113 C116 H11C 109.3 . . ?
C113 C116 H11D 109.3 . . ?
H11C C116 H11D 108.0 . . ?
C8 C10 H10 120.7 . . ?
C11 C10 C8 118.6(5) . . ?
C11 C10 H10 120.7 . . ?
C3 C2 C1 118.8(4) . . ?
C3 C2 H2 120.6 . . ?
C1 C2 H2 120.6 . . ?
C12 C11 H11 120.1 . . ?
C10 C11 C12 119.7(5) . . ?
C10 C11 H11 120.1 . . ?
H26A O26 H26B 109.5 . . ?
C77 S2A C76 110.9(5) . . ?
H25C O25A H25D 109.5 . . ?
H26C O26A H26D 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
Eu3 O19 C156 O20 -11.0(3) 2_767 . . . ?
Eu3 O19 C156 C153 167.2(3) 2_767 . . . ?
Eu3 O20 C156 O19 11.0(3) 2_767 . . . ?
Eu3 O20 C156 C153 -167.1(3) 2_767 . . . ?
Eu3 O11 C84 O12 -1.1(5) . . . . ?
Eu3 O11 C84 C81 179.1(2) . . . . ?
Eu3 O17 C141 O18 15.0(7) . . . . ?
Eu3 O17 C141 C142 -164.0(3) . . . . ?
Eu3 O21 C125 O22 67.3(4) . . . . ?
Eu3 O21 C125 C126 -113.8(3) . . . . ?
Eu3 O16 C109 Eu4 29.6(7) . . . . ?
Eu3 O16 C109 O15 47.3(9) . . . . ?
Eu3 O16 C109 C110 -134.4(6) . . . . ?
Eu3 N9 C101 C105 9.7(4) . . . . ?
Eu3 N9 C101 C100 -171.0(3) . . . . ?
Eu3 N9 C97 C98 171.5(3) . . . . ?
Eu3 C156 C153 C154 -103.4(13) 2_767 . . . ?
Eu3 C156 C153 C152 78.2(14) 2_767 . . . ?
Eu3 N10 C105 C101 -5.2(4) . . . . ?
Eu3 N10 C105 C104 176.0(3) . . . . ?
Eu3 N10 C108 C107 -176.9(3) . . . . ?
Eu3 C84 C81 C80 25.0(7) . . . . ?
Eu3 C84 C81 C82 -154.3(4) . . . . ?
Eu1 O9 C69 O10 70.1(4) . . . . ?
Eu1 O9 C69 C70 -111.9(3) . . . . ?
Eu1 O7 C68 O8 -8.0(3) 2_656 . . . ?
Eu1 O7 C68 C65 170.2(3) 2_656 . . . ?
Eu1 O23 C140 O24 2.8(5) 1_666 . . . ?
Eu1 O23 C140 C137 -177.0(2) 1_666 . . . ?
Eu1 O8 C68 O7 8.3(3) 2_656 . . . ?
Eu1 O8 C68 C65 -169.9(3) 2_656 . . . ?
Eu1 O2 C13 O1 49.2(7) . . . . ?
Eu1 O2 C13 C14 -132.6(4) . . . . ?
Eu1 O6 C53 O5 12.4(7) . . . . ?
Eu1 O6 C53 C54 -167.4(3) . . . . ?
Eu1 N3 C37 C36 -173.0(3) . . . . ?
Eu1 N3 C37 C33 9.8(4) . . . . ?
Eu1 N3 C40 C39 174.9(3) . . . . ?
Eu1 N4 C33 C37 -4.7(4) . . . . ?
Eu1 N4 C33 C32 176.5(2) . . . . ?
Eu1 N4 C29 C30 -179.1(3) . . . . ?
Eu2 O10 C69 Eu1 1.6(4) . . . . ?
Eu2 O10 C69 O9 -34.0(6) . . . . ?
Eu2 O10 C69 C70 148.1(3) . . . . ?
Eu2 O5 C53 O6 29.2(5) . . . . ?
Eu2 O5 C53 C54 -151.0(2) . . . . ?
Eu2 O24 C140 Eu1 19.6(9) 1_666 . . 1_666 ?
Eu2 O24 C140 O23 17.9(11) 1_666 . . . ?
Eu2 O24 C140 C137 -162.3(7) 1_666 . . . ?
Eu2 O1 C13 O2 -31.2(5) . . . . ?
Eu2 O1 C13 C14 150.7(2) . . . . ?
Eu2 O3 C28 O4 22.0(6) 1_655 . . . ?
Eu2 O3 C28 C25 -157.3(2) 1_655 . . . ?
Eu2 N6 C49 C45 -8.5(4) . . . . ?
Eu2 N6 C49 C48 172.7(3) . . . . ?
Eu2 N6 C52 C51 -171.9(3) . . . . ?
Eu2 N5 C45 C49 5.6(4) . . . . ?
Eu2 N5 C45 C44 -175.9(3) . . . . ?
Eu2 N5 C41 C42 176.4(3) . . . . ?
Eu4 O12 C84 Eu3 19.3(9) . . . . ?
Eu4 O12 C84 O11 19.9(11) . . . . ?
Eu4 O12 C84 C81 -160.3(7) . . . . ?
Eu4 O18 C141 O17 29.5(5) . . . . ?
Eu4 O18 C141 C142 -151.5(2) . . . . ?
Eu4 O22 C125 Eu3 -1.9(4) . . . . ?
Eu4 O22 C125 O21 -35.9(6) . . . . ?
Eu4 O22 C125 C126 145.1(3) . . . . ?
Eu4 O15 C109 O16 -29.4(5) . . . . ?
Eu4 O15 C109 C110 152.3(2) . . . . ?
Eu4 O14 C124 O13 12.5(4) 2_766 . . . ?
Eu4 O14 C124 C121 -166.5(3) 2_766 . . . ?
Eu4 O13 C124 O14 -12.8(4) 2_766 . . . ?
Eu4 O13 C124 C121 166.1(3) 2_766 . . . ?
Eu4 N8 C93 C89 -9.3(4) . . . . ?
Eu4 N8 C93 C92 171.1(3) . . . . ?
Eu4 N8 C96 C95 -171.0(3) . . . . ?
Eu4 N7 C89 C93 6.6(4) . . . . ?
Eu4 N7 C89 C88 -173.0(3) . . . . ?
Eu4 N7 C85 C86 174.2(3) . . . . ?
S5 C149 C150 C151 143.4(3) . . . . ?
S5 C149 C150 C155 -36.2(5) . . . . ?
O19 C156 C153 C154 166.7(3) . . . . ?
O19 C156 C153 C152 -11.7(5) . . . . ?
O20 C156 C153 C154 -15.1(5) . . . . ?
O20 C156 C153 C152 166.5(3) . . . . ?
O11 C84 C81 C80 23.8(5) . . . . ?
O11 C84 C81 C82 -155.5(4) . . . . ?
O7 C68 C65 C64 -9.0(5) . . . . ?
O7 C68 C65 C66 168.9(3) . . . . ?
O12 C84 C81 C80 -156.0(3) . . . . ?
O12 C84 C81 C82 24.7(5) . . . . ?
O8 C68 C65 C64 169.2(3) . . . . ?
O8 C68 C65 C66 -12.8(5) . . . . ?
O3 C28 C25 C26 -21.1(5) . . . . ?
O3 C28 C25 C24 159.3(3) . . . . ?
N3 C37 C36 C38 -1.8(5) . . . . ?
N3 C37 C36 C35 -179.5(3) . . . . ?
N3 C37 C33 N4 -3.3(5) . . . . ?
N3 C37 C33 C32 175.5(3) . . . . ?
N3 C40 C39 C38 -2.0(6) . . . . ?
O4 C28 C25 C26 159.5(4) . . . . ?
O4 C28 C25 C24 -20.1(5) . . . . ?
N9 C101 C105 N10 -2.8(5) . . . . ?
N9 C101 C105 C104 176.1(3) . . . . ?
N9 C101 C100 C99 -0.7(5) . . . . ?
N9 C101 C100 C102 -179.1(3) . . . . ?
N8 C93 C89 N7 2.2(5) . . . . ?
N8 C93 C89 C88 -178.2(3) . . . . ?
N8 C93 C92 C91 179.4(3) . . . . ?
N8 C93 C92 C94 0.4(5) . . . . ?
N8 C96 C95 C94 0.2(6) . . . . ?
N4 C33 C32 C31 3.3(5) . . . . ?
N4 C33 C32 C34 -176.7(3) . . . . ?
N4 C29 C30 C31 1.8(6) . . . . ?
C156 C153 C154 C155 -178.1(3) . . . . ?
C156 C153 C152 C151 178.4(3) . . . . ?
N10 C105 C104 C106 1.8(5) . . . . ?
N10 C105 C104 C103 -177.2(3) . . . . ?
N10 C108 C107 C106 0.1(6) . . . . ?
N6 C49 C45 N5 2.2(5) . . . . ?
N6 C49 C45 C44 -176.3(3) . . . . ?
N6 C49 C48 C47 176.8(3) . . . . ?
N6 C49 C48 C50 -0.5(6) . . . . ?
N6 C52 C51 C50 -0.6(6) . . . . ?
C68 C65 C64 C63 178.1(4) . . . . ?
C68 C65 C66 C67 -177.5(3) . . . . ?
C153 C154 C155 C150 0.2(6) . . . . ?
C153 C152 C151 C150 -0.6(6) . . . . ?
C55 C54 C53 O5 -25.6(5) . . . . ?
C55 C54 C53 O6 154.3(3) . . . . ?
C55 C54 C59 C58 -0.3(5) . . . . ?
C55 C56 C57 C58 0.1(6) . . . . ?
C55 C56 C57 C60 178.5(4) . . . . ?
N7 C89 C88 C87 -1.8(6) . . . . ?
N7 C89 C88 C90 178.1(3) . . . . ?
N7 C85 C86 C87 -0.3(7) . . . . ?
C147 C142 C141 O17 159.6(3) . . . . ?
C147 C142 C141 O18 -19.5(5) . . . . ?
C147 C146 C145 C144 -1.3(6) . . . . ?
C147 C146 C145 C148 174.2(4) . . . . ?
C65 C64 C63 C62 0.2(6) . . . . ?
C65 C66 C67 C62 -1.3(6) . . . . ?
N5 C45 C44 C43 -0.5(6) . . . . ?
N5 C45 C44 C46 179.9(3) . . . . ?
C37 N3 C40 C39 -0.5(5) . . . . ?
C37 C36 C38 C39 -0.7(6) . . . . ?
C37 C36 C35 C34 3.8(6) . . . . ?
C37 C33 C32 C31 -175.4(3) . . . . ?
C37 C33 C32 C34 4.6(5) . . . . ?
N1 C1 C2 C3 1.6(7) . . . . ?
C137 C138 C139 C134 1.4(6) . . . . ?
C137 C136 C135 C134 0.6(7) . . . . ?
C101 N9 C97 C98 -1.5(5) . . . . ?
C101 C105 C104 C106 -177.1(3) . . . . ?
C101 C105 C104 C103 3.9(5) . . . . ?
C101 C100 C102 C103 2.4(6) . . . . ?
C154 C153 C152 C151 0.0(5) . . . . ?
C154 C155 C150 C149 178.8(4) . . . . ?
C154 C155 C150 C151 -0.8(6) . . . . ?
C36 C37 C33 N4 179.5(3) . . . . ?
C36 C37 C33 C32 -1.7(5) . . . . ?
C126 C127 C128 C129 0.6(7) . . . . ?
C126 C131 C130 C129 0.9(7) . . . . ?
N2 C9 C8 C7 -178.9(4) . . . . ?
N2 C9 C8 C10 0.6(6) . . . . ?
N2 C9 C5 N1 -1.7(5) . . . . ?
N2 C9 C5 C4 178.7(4) . . . . ?
N2 C12 C11 C10 3.5(9) . . . . ?
C140 C137 C138 C139 176.6(3) . . . . ?
C140 C137 C136 C135 -177.6(4) . . . . ?
C54 C55 C56 C57 -1.8(6) . . . . ?
C54 C59 C58 C57 -1.4(6) . . . . ?
C143 C142 C141 O17 -19.8(5) . . . . ?
C143 C142 C141 O18 161.1(3) . . . . ?
C93 N8 C96 C95 0.6(5) . . . . ?
C93 C89 C88 C87 178.6(3) . . . . ?
C93 C89 C88 C90 -1.5(5) . . . . ?
C93 C92 C94 C95 0.4(5) . . . . ?
C142 C147 C146 C145 -1.1(6) . . . . ?
C142 C143 C144 C145 -0.5(5) . . . . ?
C84 C81 C82 C83 179.6(4) . . . . ?
C40 N3 C37 C36 2.4(5) . . . . ?
C40 N3 C37 C33 -174.8(3) . . . . ?
C40 C39 C38 C36 2.5(6) . . . . ?
C146 C147 C142 C143 2.8(5) . . . . ?
C146 C147 C142 C141 -176.7(3) . . . . ?
C146 C145 C144 C143 2.1(6) . . . . ?
C146 C145 C148 S5 -71.1(4) . . . . ?
C70 C75 C74 C73 1.2(6) . . . . ?
C70 C71 C72 C73 1.6(7) . . . . ?
C33 N4 C29 C30 0.6(5) . . . . ?
C33 C37 C36 C38 175.4(3) . . . . ?
C33 C37 C36 C35 -2.4(5) . . . . ?
C33 C32 C34 C35 -3.2(6) . . . . ?
C14 C15 C16 C17 0.3(6) . . . . ?
C14 C19 C18 C17 0.3(6) . . . . ?
C64 C65 C66 C67 0.5(6) . . . . ?
C64 C63 C62 C67 -1.0(6) . . . . ?
C64 C63 C62 C61 178.3(4) . . . . ?
C66 C65 C64 C63 0.0(6) . . . . ?
C66 C67 C62 C63 1.6(6) . . . . ?
C66 C67 C62 C61 -177.8(4) . . . . ?
C56 C55 C54 C53 -175.7(3) . . . . ?
C56 C55 C54 C59 1.8(5) . . . . ?
C56 C57 C58 C59 1.5(6) . . . . ?
C56 C57 C60 S3 -70.0(4) . . . . ?
C28 C25 C26 C27 -179.6(3) . . . . ?
C28 C25 C24 C23 -179.6(3) . . . . ?
C31 C32 C34 C35 176.8(4) . . . . ?
C152 C153 C154 C155 0.3(6) . . . . ?
C152 C151 C150 C149 -178.5(3) . . . . ?
C152 C151 C150 C155 1.0(6) . . . . ?
C110 C111 C112 C113 0.5(6) . . . . ?
C29 N4 C33 C37 175.5(3) . . . . ?
C29 N4 C33 C32 -3.3(5) . . . . ?
C80 C81 C82 C83 0.3(6) . . . . ?
C81 C80 C79 C78 3.0(5) . . . . ?
C81 C82 C83 C78 2.4(7) . . . . ?
C98 C99 C100 C101 -1.3(6) . . . . ?
C98 C99 C100 C102 177.2(4) . . . . ?
C105 N10 C108 C107 1.4(5) . . . . ?
C105 C101 C100 C99 178.6(3) . . . . ?
C105 C101 C100 C102 0.2(5) . . . . ?
C105 C104 C103 C102 -1.5(6) . . . . ?
C13 C14 C15 C16 -178.6(3) . . . . ?
C13 C14 C19 C18 178.3(4) . . . . ?
C97 N9 C101 C105 -177.3(3) . . . . ?
C97 N9 C101 C100 2.1(5) . . . . ?
C97 C98 C99 C100 1.8(6) . . . . ?
C75 C70 C69 Eu1 -36.2(4) . . . . ?
C75 C70 C69 O9 5.7(5) . . . . ?
C75 C70 C69 O10 -176.2(3) . . . . ?
C75 C70 C71 C72 -2.0(6) . . . . ?
C109 C110 C111 C112 -176.4(4) . . . . ?
C109 C110 C115 C114 176.1(4) . . . . ?
C27 C22 C23 C24 1.3(6) . . . . ?
C27 C22 C21 S1 118.3(4) . . . . ?
C32 C31 C30 C29 -1.7(6) . . . . ?
C32 C34 C35 C36 -0.9(6) . . . . ?
C15 C14 C13 O1 -173.2(3) . . . . ?
C15 C14 C13 O2 8.4(5) . . . . ?
C15 C14 C19 C18 -1.3(6) . . . . ?
C138 C137 C140 Eu1 12.0(7) . . . 1_666 ?
C138 C137 C140 O24 -163.9(3) . . . . ?
C138 C137 C140 O23 15.9(5) . . . . ?
C138 C137 C136 C135 1.8(6) . . . . ?
C38 C36 C35 C34 -173.8(4) . . . . ?
C89 N7 C85 C86 -1.2(6) . . . . ?
C89 C93 C92 C91 -0.2(5) . . . . ?
C89 C93 C92 C94 -179.1(3) . . . . ?
C89 C88 C87 C86 0.3(6) . . . . ?
C89 C88 C90 C91 0.3(6) . . . . ?
C25 C24 C23 C22 -1.5(6) . . . . ?
C149 S5 C148 C145 -56.5(3) . . . . ?
C99 C98 C97 N9 -0.4(6) . . . . ?
C99 C100 C102 C103 -176.0(4) . . . . ?
C69 C70 C75 C74 178.5(3) . . . . ?
C69 C70 C71 C72 -179.8(4) . . . . ?
C49 N6 C52 C51 0.4(6) . . . . ?
C49 C45 C44 C43 178.0(3) . . . . ?
C49 C45 C44 C46 -1.6(5) . . . . ?
C121 C122 C123 C118 1.6(7) . . . . ?
C121 C120 C119 C118 1.9(7) . . . . ?
C71 C70 C75 C74 0.6(6) . . . . ?
C71 C70 C69 Eu1 141.6(3) . . . . ?
C71 C70 C69 O9 -176.5(3) . . . . ?
C71 C70 C69 O10 1.5(5) . . . . ?
C111 C110 C109 Eu4 -138.4(4) . . . . ?
C111 C110 C109 O15 -171.6(3) . . . . ?
C111 C110 C109 O16 10.0(5) . . . . ?
C111 C110 C115 C114 -3.6(6) . . . . ?
C63 C62 C61 S3 142.7(3) . . . . ?
C127 C126 C131 C130 0.0(6) . . . . ?
C127 C126 C125 Eu3 143.1(3) . . . . ?
C127 C126 C125 O21 -175.8(3) . . . . ?
C127 C126 C125 O22 3.2(5) . . . . ?
C127 C128 C129 C130 0.4(7) . . . . ?
C127 C128 C129 C132 -180.0(4) . . . . ?
C26 C27 C22 C23 -0.6(6) . . . . ?
C26 C27 C22 C21 177.8(4) . . . . ?
C26 C25 C24 C23 0.8(6) . . . . ?
C91 C92 C94 C95 -178.5(4) . . . . ?
C53 C54 C59 C58 177.3(3) . . . . ?
C45 N5 C41 C42 -0.1(6) . . . . ?
C45 C49 C48 C47 -2.0(5) . . . . ?
C45 C49 C48 C50 -179.2(3) . . . . ?
C45 C44 C43 C42 -0.2(6) . . . . ?
C45 C44 C46 C47 0.4(6) . . . . ?
C131 C126 C127 C128 -0.8(6) . . . . ?
C131 C126 C125 Eu3 -35.9(5) . . . . ?
C131 C126 C125 O21 5.2(5) . . . . ?
C131 C126 C125 O22 -175.8(3) . . . . ?
C78 C77 S2A C76 134.0(4) . . . . ?
C124 C121 C122 C123 179.7(4) . . . . ?
C124 C121 C120 C119 178.6(4) . . . . ?
C100 C101 C105 N10 177.8(3) . . . . ?
C100 C101 C105 C104 -3.3(5) . . . . ?
C106 C104 C103 C102 179.6(4) . . . . ?
C88 C87 C86 C85 0.8(7) . . . . ?
C125 C126 C127 C128 -179.8(4) . . . . ?
C125 C126 C131 C130 179.0(4) . . . . ?
C108 N10 C105 C101 176.5(3) . . . . ?
C108 N10 C105 C104 -2.3(5) . . . . ?
C144 C143 C142 C147 -1.9(5) . . . . ?
C144 C143 C142 C141 177.5(3) . . . . ?
C144 C145 C148 S5 104.4(4) . . . . ?
C113 C114 C115 C110 0.2(6) . . . . ?
C16 C17 C18 C19 1.0(6) . . . . ?
C16 C17 C20 S1 -175.8(3) . . . . ?
C136 C137 C140 Eu1 -168.6(4) . . . 1_666 ?
C136 C137 C140 O24 15.5(5) . . . . ?
C136 C137 C140 O23 -164.7(3) . . . . ?
C136 C137 C138 C139 -2.8(6) . . . . ?
C19 C14 C13 O1 7.2(5) . . . . ?
C19 C14 C13 O2 -171.1(3) . . . . ?
C19 C14 C15 C16 1.0(6) . . . . ?
C44 C43 C42 C41 0.6(6) . . . . ?
C30 C31 C32 C33 -0.7(5) . . . . ?
C30 C31 C32 C34 179.3(4) . . . . ?
C92 C93 C89 N7 -178.2(3) . . . . ?
C92 C93 C89 C88 1.4(5) . . . . ?
C92 C91 C90 C88 0.9(6) . . . . ?
C92 C94 C95 C96 -0.7(6) . . . . ?
C59 C54 C53 O5 156.9(3) . . . . ?
C59 C54 C53 O6 -23.3(5) . . . . ?
C87 C88 C90 C91 -179.7(4) . . . . ?
C58 C57 C60 S3 108.3(4) . . . . ?
C96 N8 C93 C89 178.7(3) . . . . ?
C96 N8 C93 C92 -0.9(5) . . . . ?
C9 N2 C12 C11 -2.2(7) . . . . ?
C9 C8 C7 C6 -0.5(6) . . . . ?
C9 C8 C10 C11 0.6(7) . . . . ?
C18 C17 C16 C15 -1.3(6) . . . . ?
C18 C17 C20 S1 7.3(5) . . . . ?
C128 C129 C130 C131 -1.1(7) . . . . ?
C128 C129 C132 S6A -57.6(5) . . . . ?
C128 C129 C132 S6 -128.5(5) . . . . ?
C104 C106 C107 C108 -0.7(6) . . . . ?
C104 C103 C102 C100 -1.7(6) . . . . ?
C67 C62 C61 S3 -38.0(5) . . . . ?
C107 C106 C104 C105 -0.2(6) . . . . ?
C107 C106 C104 C103 178.8(4) . . . . ?
C85 N7 C89 C93 -178.1(3) . . . . ?
C85 N7 C89 C88 2.3(5) . . . . ?
C114 C113 C112 C111 -3.8(7) . . . . ?
C114 C113 C116 S4 104.0(5) . . . . ?
C74 C73 C72 C71 0.2(7) . . . . ?
C74 C73 C76 S2 107.2(4) . . . . ?
C74 C73 C76 S2A 49.3(6) . . . . ?
C43 C44 C46 C47 -179.2(4) . . . . ?
C43 C42 C41 N5 -0.5(6) . . . . ?
C148 S5 C149 C150 -55.3(3) . . . . ?
C148 C145 C144 C143 -173.4(3) . . . . ?
C115 C110 C109 Eu4 41.9(6) . . . . ?
C115 C110 C109 O15 8.8(5) . . . . ?
C115 C110 C109 O16 -169.7(3) . . . . ?
C115 C110 C111 C112 3.3(6) . . . . ?
C135 C134 C139 C138 1.0(6) . . . . ?
C135 C134 C133 S6A -61.5(5) . . . . ?
C135 C134 C133 S6 -140.8(4) . . . . ?
C48 C49 C45 N5 -179.0(3) . . . . ?
C48 C49 C45 C44 2.5(5) . . . . ?
C48 C47 C46 C44 0.1(6) . . . . ?
C48 C50 C51 C52 0.1(6) . . . . ?
C61 S3 C60 C57 -58.5(3) . . . . ?
C52 N6 C49 C45 178.8(3) . . . . ?
C52 N6 C49 C48 0.1(5) . . . . ?
C24 C25 C26 C27 0.0(6) . . . . ?
C72 C73 C74 C75 -1.6(6) . . . . ?
C72 C73 C76 S2 -72.6(5) . . . . ?
C72 C73 C76 S2A -130.5(5) . . . . ?
C139 C134 C135 C136 -2.0(7) . . . . ?
C139 C134 C133 S6A 118.4(4) . . . . ?
C139 C134 C133 S6 39.2(5) . . . . ?
C22 C27 C26 C25 -0.1(6) . . . . ?
C122 C121 C124 Eu4 -65.2(14) . . . 2_766 ?
C122 C121 C124 O14 25.4(6) . . . . ?
C122 C121 C124 O13 -153.6(4) . . . . ?
C122 C121 C120 C119 -1.4(6) . . . . ?
C122 C123 C118 C119 -1.1(7) . . . . ?
C122 C123 C118 C117 176.2(5) . . . . ?
C8 C9 C5 N1 178.7(4) . . . . ?
C8 C9 C5 C4 -0.9(6) . . . . ?
C8 C10 C11 C12 -2.5(9) . . . . ?
C79 C80 C81 C84 177.7(3) . . . . ?
C79 C80 C81 C82 -3.0(5) . . . . ?
C79 C78 C83 C82 -2.4(7) . . . . ?
C79 C78 C77 S2 110.8(4) . . . . ?
C79 C78 C77 S2A 48.2(7) . . . . ?
C23 C22 C21 S1 -63.4(5) . . . . ?
C83 C78 C79 C80 -0.3(6) . . . . ?
C83 C78 C77 S2 -65.3(5) . . . . ?
C83 C78 C77 S2A -127.9(6) . . . . ?
C41 N5 C45 C49 -177.9(3) . . . . ?
C41 N5 C45 C44 0.6(5) . . . . ?
C20 S1 C21 C22 -53.1(3) . . . . ?
C20 C17 C16 C15 -178.3(4) . . . . ?
C20 C17 C18 C19 177.9(4) . . . . ?
C4 C3 C2 C1 -0.7(6) . . . . ?
C4 C6 C7 C8 0.4(6) . . . . ?
C112 C113 C114 C115 3.5(7) . . . . ?
C112 C113 C116 S4 -73.2(5) . . . . ?
C60 S3 C61 C62 -59.0(4) . . . . ?
C60 C57 C58 C59 -176.9(4) . . . . ?
C5 N1 C1 C2 -1.0(6) . . . . ?
C5 C9 C8 C7 0.7(6) . . . . ?
C5 C9 C8 C10 -179.7(4) . . . . ?
C5 C4 C3 C2 -0.5(6) . . . . ?
C5 C4 C6 C7 -0.7(6) . . . . ?
C21 S1 C20 C17 117.7(3) . . . . ?
C21 C22 C23 C24 -177.0(4) . . . . ?
C3 C4 C5 N1 1.1(6) . . . . ?
C3 C4 C5 C9 -179.3(4) . . . . ?
C3 C4 C6 C7 179.5(4) . . . . ?
C35 C36 C38 C39 177.0(4) . . . . ?
C120 C121 C124 Eu4 114.8(12) . . . 2_766 ?
C120 C121 C124 O14 -154.5(4) . . . . ?
C120 C121 C124 O13 26.4(6) . . . . ?
C120 C121 C122 C123 -0.3(7) . . . . ?
C1 N1 C5 C9 -180.0(4) . . . . ?
C1 N1 C5 C4 -0.4(6) . . . . ?
C76 S2 C77 C78 -166.0(3) . . . . ?
C76 C73 C74 C75 178.6(4) . . . . ?
C76 C73 C72 C71 -180.0(4) . . . . ?
C123 C118 C119 C120 -0.6(7) . . . . ?
C123 C118 C117 S4 164.2(4) . . . . ?
C46 C47 C48 C49 0.7(6) . . . . ?
C46 C47 C48 C50 177.8(4) . . . . ?
C46 C44 C43 C42 179.5(4) . . . . ?
C6 C4 C5 N1 -178.7(4) . . . . ?
C6 C4 C5 C9 0.9(6) . . . . ?
C6 C4 C3 C2 179.3(4) . . . . ?
C51 C50 C48 C49 0.3(6) . . . . ?
C51 C50 C48 C47 -176.8(4) . . . . ?
C77 S2 C76 C73 -63.3(4) . . . . ?
C77 C78 C79 C80 -176.4(4) . . . . ?
C77 C78 C83 C82 173.8(4) . . . . ?
C12 N2 C9 C8 0.1(6) . . . . ?
C12 N2 C9 C5 -179.5(4) . . . . ?
C7 C8 C10 C11 -179.8(5) . . . . ?
C119 C118 C117 S4 -18.7(6) . . . . ?
C133 C134 C135 C136 177.9(4) . . . . ?
C133 C134 C139 C138 -178.9(4) . . . . ?
C117 S4 C116 C113 -81.3(4) . . . . ?
C117 C118 C119 C120 -177.8(4) . . . . ?
C90 C91 C92 C93 -1.0(6) . . . . ?
C90 C91 C92 C94 177.9(4) . . . . ?
C90 C88 C87 C86 -179.7(4) . . . . ?
C130 C129 C132 S6A 122.1(5) . . . . ?
C130 C129 C132 S6 51.1(6) . . . . ?
C132 S6A C133 C134 -145.7(4) . . . . ?
C132 S6 C133 C134 147.2(4) . . . . ?
C132 C129 C130 C131 179.2(4) . . . . ?
C116 S4 C117 C118 -72.0(4) . . . . ?
C116 C113 C114 C115 -173.7(4) . . . . ?
C116 C113 C112 C111 173.5(4) . . . . ?
C10 C8 C7 C6 180.0(4) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.357
_oxdiff_exptl_absorpt_empirical_full_min 0.456
####################################################################### 
# 
# 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_wsj-2
_database_code_depnum_ccdc_archive 'CCDC 2076454'
loop_
_audit_author_name
_audit_author_address
liqian
;Shenyang University of Chemical Technology
China
;
_audit_update_record             
;
2021-04-09 deposited with the CCDC.	2021-10-04 downloaded from the CCDC.
;
_audit_creation_date             2019-01-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C144 H106 N8 O25 S6 Tb4, H2 O, C12 H8 N2, H2 O0.63, H2 O0.6, 0.77(O1)'
_chemical_formula_sum            'C156 H120 N10 O28 S6 Tb4'
_chemical_formula_weight         3410.65
_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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -9.1472 9.1891 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.47990(10)
_cell_length_b                   22.0925(2)
_cell_length_c                   29.0010(3)
_cell_angle_alpha                108.9390(10)
_cell_angle_beta                 90.4640(10)
_cell_angle_gamma                98.1850(10)
_cell_volume                     6874.58(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    57054
_cell_measurement_temperature    100.00(13)
_cell_measurement_theta_max      74.2060
_cell_measurement_theta_min      3.8710
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    11.432
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60217
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.648
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3412
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0523
_diffrn_reflns_av_unetI/netI     0.0383
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            131914
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.547
_diffrn_reflns_theta_min         3.075
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(13)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.9963
_diffrn_measured_fraction_theta_max 0.9757
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -30.00  89.00   0.50    2.61    --    0.00  57.00  90.00  238
  2  ω    -35.00  89.00   0.50    2.61    --    0.00  77.00  90.00  248
  3  ω    -89.00  32.00   0.50    2.61    --    0.00 -38.00  90.00  242
  4  ω    -89.00  30.00   0.50    2.61    --    0.00 -57.00  30.00  238
  5  ω    -35.00  89.00   0.50    2.61    --    0.00  77.00-120.00  248
  6  ω     62.00 185.00   0.50   11.00    --   95.80  37.00 111.94  246
  7  ω      6.00 133.00   0.50   11.00    --   95.80 -82.00-180.00  254
  8  ω     58.00 185.00   0.50   11.00    --   95.80  82.00 -30.00  254
  9  ω      6.00 133.00   0.50   11.00    --   95.80 -82.00 -60.00  254
 10  ω      6.00 126.00   0.50   11.00    --   95.80 -61.00  30.00  240
 11  ω      6.00 126.00   0.50   11.00    --   95.80 -61.00-120.00  240
 12  ω     65.00 185.00   0.50   11.00    --   95.80  45.00-180.00  240
 13  ω      6.00 133.00   0.50   11.00    --   95.80 -82.00 -30.00  254
 14  ω      6.00 133.00   0.50   11.00    --   95.80 -82.00 120.00  254
 15  ω      6.00 133.00   0.50   11.00    --   95.80 -82.00-120.00  254
 16  ω     65.00 185.00   0.50   11.00    --   95.80  45.00-150.00  240
 17  ω      6.00 133.00   0.50   11.00    --   95.80 -82.00 -90.00  254
 18  ω     66.00 185.00   0.50   11.00    --   95.80  49.00 132.93  238
 19  ω      6.00 133.00   0.50   11.00    --   95.80 -82.00  30.00  254
 20  ω      6.00 128.00   0.50   11.00    --   95.80 -82.00  60.00  244
 21  ω    108.00 185.00   0.50   11.00    --   95.80  40.00  75.47  154
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0029113000
_diffrn_orient_matrix_UB_12      0.0677384000
_diffrn_orient_matrix_UB_13      -0.0037797000
_diffrn_orient_matrix_UB_21      0.0097992000
_diffrn_orient_matrix_UB_22      0.0293384000
_diffrn_orient_matrix_UB_23      0.0561220000
_diffrn_orient_matrix_UB_31      0.1354202000
_diffrn_orient_matrix_UB_32      0.0108024000
_diffrn_orient_matrix_UB_33      -0.0008704000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                23081
_reflns_number_total             27405
_reflns_odcompleteness_completeness 99.63
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.649
_refine_diff_density_min         -1.728
_refine_diff_density_rms         0.105
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1908
_refine_ls_number_reflns         27405
_refine_ls_number_restraints     69
_refine_ls_R_factor_all          0.0528
_refine_ls_R_factor_gt           0.0455
_refine_ls_restrained_S_all      1.107
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0716P)²+6.7338P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1246
_refine_ls_wR_factor_ref         0.1285
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 C84A-S5A \\sim C84-S5
 with sigma of 0.01
 C84A-C81 \\sim C81-C84
 with sigma of 0.01
 C84-C82 \\sim C82-C84A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
S5 \\sim C85 \\sim C84 \\sim C84A \\sim S5A \\sim C85A: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.01
: with sigma of 0.01 and sigma for terminal atoms of 0.01
4. Others
 Sof(H68c)=Sof(H68d)=Sof(H69c)=Sof(H69d)=Sof(S05Q)=1-FVAR(1)
 Sof(S3A)=Sof(H68a)=Sof(H68b)=Sof(H69a)=Sof(H69b)=FVAR(1)
 Sof(C84A)=Sof(H84c)=Sof(H84d)=Sof(S5A)=Sof(C85A)=Sof(H85c)=Sof(H85d)=1-FVAR(2)
 Sof(S5)=Sof(C85)=Sof(H85a)=Sof(H85b)=Sof(C84)=Sof(H84a)=Sof(H84b)=FVAR(2)
 Fixed Sof: S2A(0.5) S2(0.5) H36c(0.5) H36d(0.5) H36a(0.5) H36b(0.5) H37c(0.5)
 H37d(0.5) H37a(0.5) H37b(0.5)
5.a Rotating group:
 O11(H11a,H11b)
5.b Secondary CH2 refined with riding coordinates:
 C101(H10a,H10b), C100(H10c,H10d), C20(H20a,H20b), C21(H21a,H21b), C53(H53a,
 H53b), C52(H52a,H52b), C68(H68a,H68b), C68(H68c,H68d), C85(H85a,H85b),
 C36(H36c,H36d), C36(H36a,H36b), C69(H69a,H69b), C69(H69c,H69d), C37(H37c,H37d),
  C37(H37a,H37b), C84(H84a,H84b), C84A(H84c,H84d), C85A(H85c,H85d)
5.c Aromatic/amide H refined with riding coordinates:
 C58(H58), C104(H104), C51(H51), C31(H31), C109(H109), C95(H95), C106(H106),
 C56(H56), C119(H119), C72(H72), C63(H63), C96(H96), C118(H118), C15(H15),
 C98(H98), C50(H50), C145(H145), C27(H27), C16(H16), C154(H154), C155(H155),
 C99(H99), C107(H107), C35(H35), C111(H111), C59(H59), C117(H117), C110(H110),
 C146(H146), C67(H67), C26(H26), C103(H103), C147(H147), C121(H121), C131(H131),
  C153(H153), C24(H24), C47(H47), C48(H48), C129(H129), C43(H43), C79(H79),
 C40(H40), C18(H18), C19(H19), C55(H55), C66(H66), C151(H151), C150(H150),
 C71(H71), C83(H83), C10(H10), C23(H23), C130(H130), C127(H127), C8(H8),
 C74(H74), C114(H114), C1(H1), C32(H32), C42(H42), C12(H12), C122(H122), C2(H2),
  C88(H88), C64(H64), C80(H80), C123(H123), C82(H82), C115(H115), C90(H90),
 C3(H3), C34(H34), C9(H9), C126(H126), C75(H75), C11(H11), C91(H91), C87(H87),
 C39(H39)
;
_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
Tb4 Tb 0.83826(2) 0.41341(2) 0.80021(2) 0.02233(6) Uani 1 1 d . . . . .
Tb2 Tb 0.33812(2) -0.06600(2) 0.29224(2) 0.02168(6) Uani 1 1 d . . . . .
Tb1 Tb 0.15798(2) 0.06170(2) 0.23880(2) 0.02509(7) Uani 1 1 d . . . . .
Tb3 Tb 0.65509(2) 0.52924(2) 0.74074(2) 0.02590(7) Uani 1 1 d . . . . .
S4 S 1.27406(10) 0.80993(5) 0.96638(4) 0.0355(2) Uani 1 1 d . . . . .
S1 S 0.59811(11) -0.09990(6) -0.03771(4) 0.0419(3) Uani 1 1 d . . . . .
S007 S 0.76288(12) 0.31609(6) 0.48976(5) 0.0495(3) Uani 1 1 d . . . . .
S3A S 0.17348(15) 0.18790(8) 0.57832(6) 0.0497(5) Uani 0.784(4) 1 d . . P A 1
S5 S 1.3005(2) 0.36176(12) 0.55184(8) 0.0668(7) Uani 0.840(5) 1 d D U P B 1
O21 O 1.2198(2) 0.67437(13) 1.16744(10) 0.0274(6) Uani 1 1 d . . . . .
O9 O 0.3160(2) 0.11451(13) 0.29571(10) 0.0276(6) Uani 1 1 d . . . . .
O8 O 0.1580(2) -0.04588(13) 0.32395(10) 0.0265(6) Uani 1 1 d . . . . .
O20 O 1.1233(2) 0.58384(13) 1.11597(10) 0.0278(6) Uani 1 1 d . . . . .
O12 O 0.6283(2) 0.06567(13) 0.62274(10) 0.0271(6) Uani 1 1 d . . . . .
O19 O 0.8650(2) 0.52548(12) 0.83493(11) 0.0287(6) Uani 1 1 d . . . . .
O5 O 0.2052(2) -0.13010(13) 0.22784(10) 0.0281(6) Uani 1 1 d . . . . .
S2A S -0.3359(2) -0.28724(13) 0.06889(9) 0.0487(6) Uani 0.5 1 d . . P C 2
O14 O 0.6613(2) 0.43782(13) 0.83413(10) 0.0278(6) Uani 1 1 d . . . . .
S2 S -0.2771(2) -0.36121(12) 0.08882(9) 0.0452(6) Uani 0.5 1 d . . P C 1
O7 O 0.1009(2) 0.04049(14) 0.31181(11) 0.0298(6) Uani 1 1 d . . . . .
O6 O 0.1226(3) -0.05155(13) 0.21346(11) 0.0312(6) Uani 1 1 d . . . . .
O17 O 0.7024(2) 0.34326(13) 0.73883(10) 0.0296(6) Uani 1 1 d . . . . .
O10 O 0.3642(2) 0.04394(12) 0.33055(11) 0.0282(6) Uani 1 1 d . . . . .
O15 O 0.5976(3) 0.51852(14) 0.81530(11) 0.0313(6) Uani 1 1 d . . . . .
O13 O 0.7147(2) 0.15526(13) 0.67780(10) 0.0263(6) Uani 1 1 d . . . . .
O22 O 0.8190(3) 0.50096(15) 0.69429(12) 0.0367(7) Uani 1 1 d . . . . .
O16 O 0.6219(3) 0.41873(14) 0.72012(11) 0.0343(7) Uani 1 1 d . . . . .
O18 O 0.8145(3) 0.58830(14) 0.79361(11) 0.0315(6) Uani 1 1 d . . . . .
O27 O 0.6463(3) 0.73061(15) 0.72295(14) 0.0402(7) Uani 1 1 d . . . . .
H27A H 0.5914 0.7348 0.7284 0.060 Uiso 1 1 d G . . . .
H27B H 0.6607 0.6920 0.7115 0.060 Uiso 1 1 d G . . . .
O1 O 0.3181(2) 0.02872(14) 0.19261(11) 0.0313(6) Uani 1 1 d . . . . .
O4 O 1.0848(3) 0.04091(14) 0.15803(11) 0.0323(6) Uani 1 1 d . . . . .
O2 O 0.4007(2) -0.03237(14) 0.22783(10) 0.0305(6) Uani 1 1 d . . . . .
O24 O 1.3391(3) 0.40452(14) 0.31101(11) 0.0336(7) Uani 1 1 d . . . . .
N8 N 0.4629(3) -0.15095(15) 0.24616(12) 0.0242(7) Uani 1 1 d . . . . .
O11 O 0.2223(3) 0.15714(14) 0.21786(11) 0.0336(7) Uani 1 1 d . . . . .
H11A H 0.1776 0.1578 0.1945 0.050 Uiso 1 1 d GR . . . .
H11B H 0.2294 0.1824 0.2463 0.050 Uiso 1 1 d GR . . . .
O25 O 1.4070(3) 0.50868(14) 0.34666(11) 0.0354(7) Uani 1 1 d . . . . .
O23 O 0.8913(3) 0.44187(15) 0.73287(10) 0.0323(6) Uani 1 1 d . . . . .
O3 O 1.0398(3) 0.13234(15) 0.14994(12) 0.0446(8) Uani 1 1 d . . . . .
N6 N 0.9615(3) 0.32639(15) 0.75808(12) 0.0244(7) Uani 1 1 d . . . . .
N7 N 0.5616(3) -0.03911(16) 0.31531(12) 0.0264(7) Uani 1 1 d . . . . .
N4 N 0.5773(3) 0.63400(17) 0.79314(13) 0.0304(8) Uani 1 1 d . . . . .
N5 N 1.0629(3) 0.44371(16) 0.81954(12) 0.0257(7) Uani 1 1 d . . . . .
N2 N 0.0708(3) 0.15881(18) 0.30090(14) 0.0331(8) Uani 1 1 d . . . . .
N3 N 0.4363(3) 0.52668(17) 0.73488(14) 0.0320(8) Uani 1 1 d . . . . .
C30 C 0.0504(3) -0.16100(19) 0.16660(15) 0.0272(8) Uani 1 1 d . . . . .
C108 C 1.1852(3) 0.63948(19) 1.12459(15) 0.0256(8) Uani 1 1 d . . . . .
N9 N 0.5677(4) 0.22146(19) 0.24418(15) 0.0412(9) Uani 1 1 d . . . . .
C73 C 0.5520(4) 0.30826(19) 0.67595(15) 0.0275(8) Uani 1 1 d . . . . .
C57 C 0.7135(4) 0.1521(2) 0.59464(15) 0.0284(8) Uani 1 1 d . . . . .
C105 C 1.2185(3) 0.66308(19) 1.08286(15) 0.0270(8) Uani 1 1 d . . . . .
N1 N -0.0659(3) 0.05365(18) 0.23846(14) 0.0328(8) Uani 1 1 d . . . . .
C60 C 0.6834(3) 0.12302(19) 0.63380(15) 0.0267(8) Uani 1 1 d . . . . .
C62 C 0.1076(3) 0.03743(19) 0.39241(15) 0.0273(8) Uani 1 1 d . . . . .
C58 C 0.7558(4) 0.2177(2) 0.60661(16) 0.0314(9) Uani 1 1 d . . . . .
H58 H 0.7674 0.2435 0.6392 0.038 Uiso 1 1 calc R . . . .
C104 C 1.2637(4) 0.7284(2) 1.09139(16) 0.0309(9) Uani 1 1 d . . . . .
H104 H 1.2741 0.7571 1.1232 0.037 Uiso 1 1 calc R . . . .
C51 C 0.4655(4) 0.2148(2) 0.36917(16) 0.0295(9) Uani 1 1 d . . . . .
H51 H 0.4558 0.2224 0.3398 0.035 Uiso 1 1 calc R . . . .
N10 N 0.6412(4) 0.33663(19) 0.31687(16) 0.0451(10) Uani 1 1 d . . . . .
C156 C 1.0809(4) 0.3405(2) 0.76075(15) 0.0282(8) Uani 1 1 d . . . . .
C120 C 0.5831(4) -0.13740(19) 0.25142(15) 0.0271(8) Uani 1 1 d . . . . .
C31 C 0.0347(4) -0.2251(2) 0.16514(15) 0.0308(9) Uani 1 1 d . . . . .
H31 H 0.0783 -0.2369 0.1871 0.037 Uiso 1 1 calc R . . . .
C109 C 0.6089(4) 0.0124(2) 0.35209(15) 0.0286(9) Uani 1 1 d . . . . .
H109 H 0.5592 0.0396 0.3705 0.034 Uiso 1 1 calc R . . . .
C95 C 0.9588(4) 0.6964(2) 0.85999(16) 0.0305(9) Uani 1 1 d . . . . .
H95 H 0.9420 0.6990 0.8293 0.037 Uiso 1 1 calc R . . . .
C46 C 0.4199(3) 0.15485(18) 0.37353(15) 0.0253(8) Uani 1 1 d . . . . .
C94 C 0.9228(3) 0.63871(18) 0.86923(15) 0.0264(8) Uani 1 1 d . . . . .
C13 C 0.3789(3) -0.01449(19) 0.19190(15) 0.0266(8) Uani 1 1 d . . . . .
C106 C 1.2034(4) 0.6209(2) 1.03528(15) 0.0304(9) Uani 1 1 d . . . . .
H106 H 1.1734 0.5775 1.0292 0.036 Uiso 1 1 calc R . . . .
C14 C 0.4342(3) -0.04605(19) 0.14452(15) 0.0274(8) Uani 1 1 d . . . . .
C56 C 0.6988(4) 0.1142(2) 0.54568(16) 0.0355(10) Uani 1 1 d . . . . .
H56 H 0.6716 0.0701 0.5371 0.043 Uiso 1 1 calc R . . . .
C116 C 0.6563(4) -0.1794(2) 0.22332(16) 0.0320(9) Uani 1 1 d . . . . .
C41 C 0.6103(4) 0.5266(2) 0.89835(16) 0.0306(9) Uani 1 1 d . . . . .
C132 C 0.4585(4) 0.6321(2) 0.79662(16) 0.0308(9) Uani 1 1 d . . . . .
C112 C 0.7587(3) -0.0658(2) 0.29738(16) 0.0284(8) Uani 1 1 d . . . . .
C119 C 0.4151(4) -0.20759(19) 0.21430(15) 0.0287(8) Uani 1 1 d . . . . .
H119 H 0.3334 -0.2177 0.2109 0.034 Uiso 1 1 calc R . . . .
C72 C 0.5263(4) 0.2468(2) 0.67975(16) 0.0298(9) Uani 1 1 d . . . . .
H72 H 0.5605 0.2382 0.7057 0.036 Uiso 1 1 calc R . . . .
C63 C 0.1379(4) 0.0061(2) 0.42436(17) 0.0361(10) Uani 1 1 d . . . . .
H63 H 0.1662 -0.0331 0.4120 0.043 Uiso 1 1 calc R . . . .
C45 C 0.3620(3) 0.10084(19) 0.32966(15) 0.0257(8) Uani 1 1 d . . . . .
C113 C 0.6346(3) -0.07901(19) 0.28866(15) 0.0257(8) Uani 1 1 d . . . . .
C77 C 0.8775(3) 0.45857(19) 0.69612(15) 0.0272(8) Uani 1 1 d . . . . .
C96 C 1.0191(4) 0.7498(2) 0.89582(17) 0.0328(9) Uani 1 1 d . . . . .
H96 H 1.0432 0.7879 0.8891 0.039 Uiso 1 1 calc R . . . .
C118 C 0.4818(4) -0.2528(2) 0.18562(16) 0.0338(10) Uani 1 1 d . . . . .
H118 H 0.4446 -0.2924 0.1643 0.041 Uiso 1 1 calc R . . . .
C15 C 0.4912(4) -0.0992(2) 0.13853(17) 0.0320(9) Uani 1 1 d . . . . .
H15 H 0.4946 -0.1163 0.1638 0.038 Uiso 1 1 calc R . . . .
C98 C 1.0038(4) 0.6901(2) 0.95201(16) 0.0318(9) Uani 1 1 d . . . . .
H98 H 1.0166 0.6885 0.9833 0.038 Uiso 1 1 calc R . . . .
C29 C 0.1326(3) -0.11016(19) 0.20552(15) 0.0266(8) Uani 1 1 d . . . . .
C50 C 0.5253(4) 0.2627(2) 0.40920(16) 0.0322(9) Uani 1 1 d . . . . .
H50 H 0.5575 0.3022 0.4062 0.039 Uiso 1 1 calc R . . . .
C102 C 1.2769(4) 0.7077(2) 1.00499(16) 0.0310(9) Uani 1 1 d . . . . .
C149 C 1.1345(3) 0.40212(19) 0.79435(15) 0.0257(8) Uani 1 1 d . . . . .
C92 C 1.3692(4) 0.4536(2) 0.34936(16) 0.0324(9) Uani 1 1 d . . . . .
C76 C 0.6309(3) 0.3604(2) 0.71434(15) 0.0269(8) Uani 1 1 d . . . . .
C61 C 0.1239(3) 0.00854(19) 0.33904(15) 0.0237(8) Uani 1 1 d . . . . .
C145 C 1.1139(4) 0.4990(2) 0.85228(15) 0.0300(9) Uani 1 1 d . . . . .
H145 H 1.0657 0.5274 0.8702 0.036 Uiso 1 1 calc R . . . .
C27 C 0.9113(4) -0.0663(2) 0.02158(17) 0.0380(10) Uani 1 1 d . . . . .
H27 H 0.9247 -0.1081 0.0049 0.046 Uiso 1 1 calc R . . . .
C16 C 0.5430(4) -0.1269(2) 0.09536(17) 0.0345(10) Uani 1 1 d . . . . .
H16 H 0.5805 -0.1626 0.0920 0.041 Uiso 1 1 calc R . . . .
C154 C 0.9766(4) 0.2217(2) 0.70024(16) 0.0341(10) Uani 1 1 d . . . . .
H154 H 0.9383 0.1815 0.6805 0.041 Uiso 1 1 calc R . . . .
C148 C 1.2593(4) 0.4164(2) 0.80025(16) 0.0305(9) Uani 1 1 d . . . . .
C101 C 1.3046(4) 0.7298(2) 0.96129(17) 0.0369(10) Uani 1 1 d . . . . .
H10A H 1.2598 0.6988 0.9328 0.044 Uiso 1 1 calc R . . . .
H10B H 1.3875 0.7286 0.9555 0.044 Uiso 1 1 calc R . . . .
C6 C -0.0477(4) 0.1528(2) 0.30595(17) 0.0339(10) Uani 1 1 d . . . . .
C44 C 0.6247(3) 0.4918(2) 0.84562(16) 0.0281(9) Uani 1 1 d . . . . .
C17 C 0.5401(4) -0.1024(2) 0.05692(16) 0.0339(10) Uani 1 1 d . . . . .
C78 C 0.9387(4) 0.4258(2) 0.65075(15) 0.0314(9) Uani 1 1 d . . . . .
C155 C 0.9119(4) 0.2680(2) 0.72899(15) 0.0297(9) Uani 1 1 d . . . . .
H155 H 0.8303 0.2574 0.7277 0.036 Uiso 1 1 calc R . . . .
C99 C 0.9446(4) 0.6359(2) 0.91569(16) 0.0320(9) Uani 1 1 d . . . . .
H99 H 0.9198 0.5979 0.9225 0.038 Uiso 1 1 calc R . . . .
C5 C -0.1206(4) 0.0977(2) 0.27206(17) 0.0345(10) Uani 1 1 d . . . . .
C125 C 0.3835(4) 0.5752(2) 0.76485(16) 0.0315(9) Uani 1 1 d . . . . .
C107 C 1.2329(4) 0.6432(2) 0.99670(16) 0.0340(9) Uani 1 1 d . . . . .
H107 H 1.2230 0.6144 0.9649 0.041 Uiso 1 1 calc R . . . .
C35 C -0.0112(4) -0.1443(2) 0.13259(17) 0.0405(11) Uani 1 1 d . . . . .
H35 H -0.0007 -0.1016 0.1330 0.049 Uiso 1 1 calc R . . . .
C97 C 1.0437(4) 0.7467(2) 0.94190(16) 0.0314(9) Uani 1 1 d . . . . .
C111 C 0.8055(4) -0.0108(2) 0.33701(16) 0.0337(9) Uani 1 1 d . . . . .
H111 H 0.8864 -0.0007 0.3445 0.040 Uiso 1 1 calc R . . . .
C22 C 0.8253(4) -0.0415(2) 0.00347(16) 0.0341(10) Uani 1 1 d . . . . .
C89 C 1.3582(4) 0.4476(2) 0.39882(17) 0.0365(10) Uani 1 1 d . . . . .
C59 C 0.7807(4) 0.2450(2) 0.57046(17) 0.0358(10) Uani 1 1 d . . . . .
H59 H 0.8080 0.2892 0.5792 0.043 Uiso 1 1 calc R . . . .
C117 C 0.6012(4) -0.2383(2) 0.18925(17) 0.0376(10) Uani 1 1 d . . . . .
H117 H 0.6464 -0.2670 0.1694 0.045 Uiso 1 1 calc R . . . .
C28 C 1.0346(4) 0.0722(2) 0.13623(16) 0.0323(9) Uani 1 1 d . . . . .
C110 C 0.7302(4) 0.0279(2) 0.36463(16) 0.0331(9) Uani 1 1 d . . . . .
H110 H 0.7595 0.0640 0.3913 0.040 Uiso 1 1 calc R . . . .
C146 C 1.2352(4) 0.5165(2) 0.86116(17) 0.0349(10) Uani 1 1 d . . . . .
H146 H 1.2662 0.5556 0.8847 0.042 Uiso 1 1 calc R . . . .
C67 C 0.0674(4) 0.0966(2) 0.41180(17) 0.0391(11) Uani 1 1 d . . . . .
H67 H 0.0489 0.1192 0.3914 0.047 Uiso 1 1 calc R . . . .
C128 C 0.4074(4) 0.6824(2) 0.82882(16) 0.0354(10) Uani 1 1 d . . . . .
C152 C 1.1529(4) 0.2972(2) 0.73311(16) 0.0322(9) Uani 1 1 d . . . . .
C49 C 0.5378(4) 0.2528(2) 0.45361(16) 0.0331(9) Uani 1 1 d . . . . .
C26 C 0.9792(4) -0.0301(2) 0.06442(16) 0.0347(10) Uani 1 1 d . . . . .
H26 H 1.0368 -0.0480 0.0760 0.042 Uiso 1 1 calc R . . . .
C103 C 1.2927(4) 0.7502(2) 1.05290(16) 0.0329(9) Uani 1 1 d . . . . .
H103 H 1.3229 0.7936 1.0589 0.039 Uiso 1 1 calc R . . . .
C25 C 0.9604(4) 0.0328(2) 0.08977(15) 0.0300(9) Uani 1 1 d . . . . .
C147 C 1.3087(4) 0.4761(2) 0.83509(17) 0.0376(10) Uani 1 1 d . . . . .
H147 H 1.3900 0.4877 0.8402 0.045 Uiso 1 1 calc R . . . .
C121 C 0.3677(4) 0.4753(2) 0.70478(19) 0.0397(11) Uani 1 1 d . . . . .
H121 H 0.4028 0.4420 0.6841 0.048 Uiso 1 1 calc R . . . .
C131 C 0.6454(4) 0.6870(2) 0.82194(16) 0.0347(10) Uani 1 1 d . . . . .
H131 H 0.7267 0.6892 0.8201 0.042 Uiso 1 1 calc R . . . .
C153 C 1.0965(4) 0.2363(2) 0.70158(17) 0.0362(10) Uani 1 1 d . . . . .
H153 H 1.1406 0.2067 0.6820 0.043 Uiso 1 1 calc R . . . .
C65 C 0.0849(4) 0.0902(2) 0.49316(17) 0.0398(11) Uani 1 1 d . . . . .
C24 C 0.8734(4) 0.0581(2) 0.07148(16) 0.0352(10) Uani 1 1 d . . . . .
H24 H 0.8609 0.1003 0.0877 0.042 Uiso 1 1 calc R . . . .
C47 C 0.4320(4) 0.1445(2) 0.41788(15) 0.0305(9) Uani 1 1 d . . . . .
H47 H 0.4017 0.1046 0.4208 0.037 Uiso 1 1 calc R . . . .
C48 C 0.4893(4) 0.1936(2) 0.45802(16) 0.0352(10) Uani 1 1 d . . . . .
H48 H 0.4953 0.1869 0.4879 0.042 Uiso 1 1 calc R . . . .
C7 C -0.1002(4) 0.1991(3) 0.34199(19) 0.0408(11) Uani 1 1 d . . . . .
C129 C 0.4828(5) 0.7373(2) 0.85826(17) 0.0408(11) Uani 1 1 d . . . . .
H129 H 0.4523 0.7718 0.8799 0.049 Uiso 1 1 calc R . . . .
C43 C 0.5528(5) 0.6154(3) 0.9617(2) 0.0529(14) Uani 1 1 d . . . . .
H43 H 0.5214 0.6539 0.9712 0.064 Uiso 1 1 calc R . . . .
C79 C 0.9905(4) 0.3713(2) 0.64835(17) 0.0375(10) Uani 1 1 d . . . . .
H79 H 0.9834 0.3545 0.6739 0.045 Uiso 1 1 calc R . . . .
C40 C 0.6461(5) 0.5021(3) 0.93349(18) 0.0448(12) Uani 1 1 d . . . . .
H40 H 0.6776 0.4637 0.9240 0.054 Uiso 1 1 calc R . . . .
C18 C 0.4822(4) -0.0501(2) 0.06232(17) 0.0394(10) Uani 1 1 d . . . . .
H18 H 0.4784 -0.0332 0.0369 0.047 Uiso 1 1 calc R . . . .
C19 C 0.4292(4) -0.0223(2) 0.10593(16) 0.0369(10) Uani 1 1 d . . . . .
H19 H 0.3899 0.0128 0.1090 0.044 Uiso 1 1 calc R . . . .
C55 C 0.7246(4) 0.1418(2) 0.50966(17) 0.0401(11) Uani 1 1 d . . . . .
H55 H 0.7143 0.1158 0.4770 0.048 Uiso 1 1 calc R . . . .
C66 C 0.0548(5) 0.1217(2) 0.46149(18) 0.0464(12) Uani 1 1 d . . . . .
H66 H 0.0256 0.1606 0.4740 0.056 Uiso 1 1 calc R . . . .
C151 C 1.2782(4) 0.3144(2) 0.73817(18) 0.0389(11) Uani 1 1 d . . . . .
H151 H 1.3250 0.2862 0.7189 0.047 Uiso 1 1 calc R . . . .
C150 C 1.3297(4) 0.3715(2) 0.77084(18) 0.0387(11) Uani 1 1 d . . . . .
H150 H 1.4115 0.3817 0.7742 0.046 Uiso 1 1 calc R . . . .
C71 C 0.4506(4) 0.1978(2) 0.64559(17) 0.0361(10) Uani 1 1 d . . . . .
H71 H 0.4324 0.1574 0.6494 0.043 Uiso 1 1 calc R . . . .
O26 O 0.9297(8) 0.5301(8) 0.0454(3) 0.056(3) Uani 0.63(4) 1 d . . P D 1
H26A H 0.8888 0.5607 0.0527 0.084 Uiso 1 1 d G . . D 1
H26B H 0.9880 0.5396 0.0661 0.084 Uiso 1 1 d G . . D 1
C54 C 0.7657(4) 0.2077(2) 0.52129(17) 0.0369(10) Uani 1 1 d . . . . .
C139 C 0.8936(5) 0.2385(3) 0.23156(19) 0.0459(12) Uani 1 1 d . . . . .
H139 H 0.9491 0.2163 0.2128 0.055 Uiso 1 1 calc R . . . .
C83 C 0.9450(4) 0.4487(3) 0.61140(17) 0.0432(12) Uani 1 1 d . . . . .
H83 H 0.9072 0.4833 0.6116 0.052 Uiso 1 1 calc R . . . .
C100 C 1.1185(4) 0.8026(2) 0.97994(16) 0.0341(9) Uani 1 1 d . . . . .
H10C H 1.1109 0.7966 1.0115 0.041 Uiso 1 1 calc R . . . .
H10D H 1.0896 0.8424 0.9818 0.041 Uiso 1 1 calc R . . . .
C10 C -0.0275(5) 0.2522(2) 0.37388(19) 0.0460(12) Uani 1 1 d . . . . .
H10 H -0.0593 0.2831 0.3983 0.055 Uiso 1 1 calc R . . . .
C23 C 0.8049(4) 0.0213(2) 0.02924(17) 0.0366(10) Uani 1 1 d . . . . .
H23 H 0.7454 0.0385 0.0181 0.044 Uiso 1 1 calc R . . . .
C130 C 0.6020(5) 0.7393(2) 0.85467(17) 0.0399(11) Uani 1 1 d . . . . .
H130 H 0.6536 0.7753 0.8739 0.048 Uiso 1 1 calc R . . . .
C127 C 0.2810(4) 0.6769(3) 0.82912(19) 0.0437(12) Uani 1 1 d . . . . .
H127 H 0.2471 0.7102 0.8504 0.052 Uiso 1 1 calc R . . . .
C144 C 0.6849(4) 0.2448(2) 0.25072(17) 0.0380(10) Uani 1 1 d . . . . .
C33 C -0.1078(4) -0.2549(3) 0.09761(18) 0.0462(12) Uani 1 1 d . . . . .
C38 C 0.5880(4) 0.5912(3) 0.99738(19) 0.0505(14) Uani 1 1 d . . . . .
C8 C -0.2269(5) 0.1909(3) 0.3431(2) 0.0484(13) Uani 1 1 d . . . . .
H8 H -0.2621 0.2213 0.3666 0.058 Uiso 1 1 calc R . . . .
C81 C 1.0625(5) 0.3668(3) 0.57070(19) 0.0493(13) Uani 1 1 d D . . . .
C74 C 0.5042(4) 0.3203(2) 0.63624(17) 0.0409(11) Uani 1 1 d . . . . .
H74 H 0.5203 0.3612 0.6330 0.049 Uiso 1 1 calc R . . . .
C140 C 0.7705(5) 0.2123(2) 0.22172(18) 0.0402(11) Uani 1 1 d . . . . .
C114 C 0.8310(4) -0.1078(2) 0.26663(17) 0.0360(10) Uani 1 1 d . . . . .
H114 H 0.9127 -0.0977 0.2713 0.043 Uiso 1 1 calc R . . . .
C137 C 0.7246(4) 0.3053(2) 0.28991(17) 0.0370(10) Uani 1 1 d . . . . .
C4 C -0.2449(4) 0.0920(3) 0.2740(2) 0.0418(12) Uani 1 1 d . . . . .
C1 C -0.1336(4) 0.0041(2) 0.20642(18) 0.0401(11) Uani 1 1 d . . . . .
H1 H -0.0973 -0.0263 0.1834 0.048 Uiso 1 1 calc R . . . .
C32 C -0.0450(4) -0.2716(2) 0.13143(17) 0.0351(10) Uani 1 1 d . . . . .
H32 H -0.0565 -0.3141 0.1315 0.042 Uiso 1 1 calc R . . . .
C42 C 0.5632(4) 0.5842(2) 0.91279(19) 0.0421(11) Uani 1 1 d . . . . .
H42 H 0.5390 0.6013 0.8896 0.051 Uiso 1 1 calc R . . . .
C12 C 0.1374(4) 0.2105(2) 0.33158(18) 0.0372(10) Uani 1 1 d . . . . .
H12 H 0.2185 0.2154 0.3284 0.045 Uiso 1 1 calc R . . . .
C122 C 0.2441(4) 0.4692(3) 0.7029(2) 0.0471(13) Uani 1 1 d . . . . .
H122 H 0.1990 0.4326 0.6811 0.056 Uiso 1 1 calc R . . . .
C2 C -0.2576(4) -0.0050(3) 0.2053(2) 0.0480(13) Uani 1 1 d . . . . .
H2 H -0.3015 -0.0401 0.1816 0.058 Uiso 1 1 calc R . . . .
C93 C 0.8632(3) 0.5799(2) 0.82950(15) 0.0280(8) Uani 1 1 d . . . . .
C88 C 1.3422(5) 0.5021(3) 0.4386(2) 0.0544(14) Uani 1 1 d . . . . .
H88 H 1.3400 0.5417 0.4340 0.065 Uiso 1 1 calc R . . . .
C70 C 0.4027(4) 0.2092(3) 0.60609(18) 0.0440(12) Uani 1 1 d . . . . .
C20 C 0.5963(5) -0.1365(2) 0.01021(18) 0.0422(11) Uani 1 1 d . . . . .
H20A H 0.5549 -0.1805 -0.0030 0.051 Uiso 1 1 calc R . . . .
H20B H 0.6770 -0.1390 0.0186 0.051 Uiso 1 1 calc R . . . .
C141 C 0.7300(5) 0.1546(2) 0.18408(19) 0.0497(13) Uani 1 1 d . . . . .
H141 H 0.7831 0.1321 0.1639 0.060 Uiso 1 1 calc R . . . .
C64 C 0.1269(4) 0.0321(2) 0.47414(17) 0.0413(11) Uani 1 1 d . . . . .
H64 H 0.1478 0.0103 0.4948 0.050 Uiso 1 1 calc R . . . .
C124 C 0.2599(4) 0.5727(2) 0.76561(18) 0.0393(11) Uani 1 1 d . . . . .
C80 C 1.0518(5) 0.3422(2) 0.6087(2) 0.0481(13) Uani 1 1 d . . . . .
H80 H 1.0858 0.3060 0.6076 0.058 Uiso 1 1 calc R . . . .
C123 C 0.1904(4) 0.5171(3) 0.7334(2) 0.0476(12) Uani 1 1 d . . . . .
H123 H 0.1086 0.5130 0.7328 0.057 Uiso 1 1 calc R . . . .
C82 C 1.0085(5) 0.4193(3) 0.5713(2) 0.0526(14) Uani 1 1 d D . . . .
H82 H 1.0145 0.4350 0.5451 0.063 Uiso 1 1 calc R . . . .
C115 C 0.7816(4) -0.1621(2) 0.23074(18) 0.0364(10) Uani 1 1 d . . . . .
H115 H 0.8297 -0.1887 0.2106 0.044 Uiso 1 1 calc R . . . .
C90 C 1.3610(4) 0.3893(3) 0.40622(19) 0.0432(11) Uani 1 1 d . . . . .
H90 H 1.3682 0.3526 0.3799 0.052 Uiso 1 1 calc R . . . .
C136 C 0.8464(4) 0.3291(2) 0.29786(19) 0.0419(11) Uani 1 1 d . . . . .
C138 C 0.9294(5) 0.2946(3) 0.2675(2) 0.0447(12) Uani 1 1 d . . . . .
H138 H 1.0093 0.3113 0.2727 0.054 Uiso 1 1 calc R . . . .
C3 C -0.3125(4) 0.0384(3) 0.2396(2) 0.0521(15) Uani 1 1 d . . . . .
H3 H -0.3943 0.0323 0.2400 0.063 Uiso 1 1 calc R . . . .
C34 C -0.0890(5) -0.1914(3) 0.0977(2) 0.0532(14) Uani 1 1 d . . . . .
H34 H -0.1287 -0.1802 0.0744 0.064 Uiso 1 1 calc R . . . .
C9 C -0.2948(4) 0.1400(3) 0.3108(2) 0.0489(14) Uani 1 1 d . . . . .
H9 H -0.3763 0.1359 0.3124 0.059 Uiso 1 1 calc R . . . .
C126 C 0.2110(4) 0.6245(3) 0.79907(19) 0.0434(12) Uani 1 1 d . . . . .
H126 H 0.1296 0.6220 0.8002 0.052 Uiso 1 1 calc R . . . .
C75 C 0.4312(5) 0.2698(3) 0.60103(18) 0.0503(13) Uani 1 1 d . . . . .
H75 H 0.4013 0.2772 0.5737 0.060 Uiso 1 1 calc R . . . .
C133 C 0.6799(5) 0.3922(3) 0.3521(2) 0.0547(14) Uani 1 1 d . . . . .
H133 H 0.6246 0.4152 0.3703 0.066 Uiso 1 1 calc R . . . .
C143 C 0.5340(5) 0.1659(2) 0.20812(19) 0.0468(12) Uani 1 1 d . . . . .
H143 H 0.4541 0.1492 0.2033 0.056 Uiso 1 1 calc R . . . .
C21 C 0.7560(4) -0.0810(2) -0.04370(17) 0.0418(11) Uani 1 1 d . . . . .
H21A H 0.7872 -0.1213 -0.0572 0.050 Uiso 1 1 calc R . . . .
H21B H 0.7677 -0.0576 -0.0668 0.050 Uiso 1 1 calc R . . . .
C53 C 0.7956(5) 0.2354(3) 0.4807(2) 0.0503(13) Uani 1 1 d . . . . .
H53A H 0.7534 0.2064 0.4508 0.060 Uiso 1 1 calc R . . . .
H53B H 0.8792 0.2358 0.4758 0.060 Uiso 1 1 calc R . . . .
C11 C 0.0915(5) 0.2582(2) 0.36878(19) 0.0435(11) Uani 1 1 d . . . . .
H11 H 0.1415 0.2935 0.3897 0.052 Uiso 1 1 calc R . . . .
C52 C 0.6049(4) 0.3043(2) 0.49657(17) 0.0413(11) Uani 1 1 d . . . . .
H52A H 0.5900 0.2928 0.5257 0.050 Uiso 1 1 calc R . . . .
H52B H 0.5759 0.3449 0.5010 0.050 Uiso 1 1 calc R . . . .
C86 C 1.3366(5) 0.4397(3) 0.4929(2) 0.0555(14) Uani 1 1 d . . . . .
C68 C 0.0715(5) 0.1181(3) 0.54745(18) 0.0524(14) Uani 1 1 d . . . . .
H68A H 0.0795 0.0850 0.5620 0.063 Uiso 0.784(4) 1 calc R . P A 1
H68B H -0.0075 0.1287 0.5526 0.063 Uiso 0.784(4) 1 calc R . P A 1
H68C H 0.0063 0.0920 0.5565 0.063 Uiso 0.216(4) 1 calc R . P A 2
H68D H 0.0525 0.1615 0.5550 0.063 Uiso 0.216(4) 1 calc R . P A 2
C91 C 1.3530(5) 0.3852(3) 0.4532(2) 0.0532(14) Uani 1 1 d . . . . .
H91 H 1.3585 0.3462 0.4583 0.064 Uiso 1 1 calc R . . . .
C87 C 1.3297(6) 0.4968(3) 0.4847(2) 0.0615(16) Uani 1 1 d . . . . .
H87 H 1.3165 0.5327 0.5106 0.074 Uiso 1 1 calc R . . . .
C85 C 1.3298(7) 0.4398(4) 0.5448(3) 0.0598(18) Uani 0.840(5) 1 d . U P B 1
H85A H 1.2685 0.4644 0.5598 0.072 Uiso 0.840(5) 1 calc R . P B 1
H85B H 1.4039 0.4623 0.5625 0.072 Uiso 0.840(5) 1 calc R . P B 1
C142 C 0.6120(5) 0.1313(3) 0.1771(2) 0.0511(13) Uani 1 1 d . . . . .
H142 H 0.5840 0.0930 0.1521 0.061 Uiso 1 1 calc R . . . .
C39 C 0.6356(5) 0.5339(3) 0.98258(19) 0.0570(15) Uani 1 1 d . . . . .
H39 H 0.6605 0.5169 1.0058 0.068 Uiso 1 1 calc R . . . .
C36 C -0.1972(6) -0.3051(3) 0.0613(2) 0.0650(17) Uani 1 1 d . . . . .
H36C H -0.1950 -0.3470 0.0649 0.078 Uiso 0.5 1 calc R . P C 2
H36D H -0.1759 -0.3079 0.0284 0.078 Uiso 0.5 1 calc R . P C 2
H36A H -0.1571 -0.3292 0.0335 0.078 Uiso 0.5 1 calc R . P C 1
H36B H -0.2528 -0.2834 0.0495 0.078 Uiso 0.5 1 calc R . P C 1
C135 C 0.8825(5) 0.3874(3) 0.3360(2) 0.0545(14) Uani 1 1 d . . . . .
H135 H 0.9619 0.4049 0.3425 0.065 Uiso 1 1 calc R . . . .
C69 C 0.3143(5) 0.1580(3) 0.5704(2) 0.0637(17) Uani 1 1 d . . . . .
H69A H 0.3087 0.1175 0.5770 0.076 Uiso 0.784(4) 1 calc R . P A 1
H69B H 0.3376 0.1509 0.5372 0.076 Uiso 0.784(4) 1 calc R . P A 1
H69C H 0.2823 0.1787 0.5493 0.076 Uiso 0.216(4) 1 calc R . P A 2
H69D H 0.3586 0.1262 0.5500 0.076 Uiso 0.216(4) 1 calc R . P A 2
O28 O 0.4387(8) 0.0125(5) 0.5492(3) 0.069(2) Uani 0.604(10) 1 d . U P E 2
H28A H 0.5229 0.0287 0.5720 0.103 Uiso 1 1 d G . . E 2
H28B H 0.4596 0.0365 0.5339 0.103 Uiso 1 1 d G . . E 2
C37 C 0.5759(6) 0.6250(4) 1.0506(2) 0.076(2) Uani 1 1 d . . . . .
H37C H 0.6065 0.6014 1.0698 0.091 Uiso 0.5 1 calc R . P F 2
H37D H 0.4934 0.6268 1.0570 0.091 Uiso 0.5 1 calc R . P F 2
H37A H 0.5156 0.5992 1.0625 0.091 Uiso 0.5 1 calc R . P G 1
H37B H 0.5507 0.6664 1.0549 0.091 Uiso 0.5 1 calc R . P G 1
C134 C 0.7983(6) 0.4177(3) 0.3631(3) 0.0683(18) Uani 1 1 d . . . . .
H134 H 0.8203 0.4557 0.3892 0.082 Uiso 1 1 calc R . . . .
C84 C 1.1448(7) 0.3389(4) 0.5309(3) 0.0629(18) Uani 0.840(5) 1 d D U P B 1
H84A H 1.1317 0.3538 0.5036 0.076 Uiso 0.840(5) 1 calc R . P B 1
H84B H 1.1255 0.2920 0.5194 0.076 Uiso 0.840(5) 1 calc R . P B 1
S05Q S 0.2121(6) 0.1214(3) 0.5859(2) 0.051(2) Uani 0.216(4) 1 d . . P A 2
C84A C 1.079(2) 0.3256(15) 0.5174(6) 0.075(5) Uani 0.160(5) 1 d D U P B 2
H84C H 1.0637 0.3471 0.4943 0.090 Uiso 0.160(5) 1 calc R . P B 2
H84D H 1.0319 0.2829 0.5080 0.090 Uiso 0.160(5) 1 calc R . P B 2
S5A S 1.2349(12) 0.3229(7) 0.5259(5) 0.074(3) Uani 0.160(5) 1 d D U P B 2
C85A C 1.327(4) 0.401(2) 0.5347(17) 0.066(4) Uani 0.160(5) 1 d . U P B 2
H85C H 1.3032 0.4306 0.5644 0.080 Uiso 0.160(5) 1 calc R . P B 2
H85D H 1.4068 0.3949 0.5417 0.080 Uiso 0.160(5) 1 calc R . P B 2
O26A O 0.970(3) 0.4916(19) 0.0430(5) 0.089(13) Uani 0.37(4) 1 d . . P D 2
O28A O 0.4873(13) -0.0202(7) 0.5428(5) 0.069(2) Uani 0.396(10) 1 d . U P E 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tb4 O21 2.430(3) 2_767 ?
Tb4 O20 2.447(3) 2_767 ?
Tb4 O19 2.323(3) . ?
Tb4 O14 2.321(3) . ?
Tb4 O17 2.341(3) . ?
Tb4 O23 2.299(3) . ?
Tb4 N6 2.543(3) . ?
Tb4 N5 2.579(3) . ?
Tb4 C108 2.787(4) 2_767 ?
Tb2 O8 2.312(3) . ?
Tb2 O12 2.490(3) 2_656 ?
Tb2 O5 2.333(3) . ?
Tb2 O10 2.293(3) . ?
Tb2 O13 2.406(3) 2_656 ?
Tb2 O2 2.308(3) . ?
Tb2 N8 2.555(3) . ?
Tb2 N7 2.581(3) . ?
Tb2 C60 2.815(4) 2_656 ?
Tb1 O9 2.340(3) . ?
Tb1 O7 2.390(3) . ?
Tb1 O6 2.340(3) . ?
Tb1 O1 2.343(3) . ?
Tb1 O4 2.359(3) 1_455 ?
Tb1 O11 2.399(3) . ?
Tb1 N2 2.642(4) . ?
Tb1 N1 2.551(4) . ?
Tb3 O15 2.340(3) . ?
Tb3 O22 2.361(3) . ?
Tb3 O16 2.291(3) . ?
Tb3 O18 2.319(3) . ?
Tb3 O24 2.408(3) 2_766 ?
Tb3 O25 2.461(3) 2_766 ?
Tb3 N4 2.606(4) . ?
Tb3 N3 2.507(4) . ?
Tb3 C92 2.777(5) 2_766 ?
S4 C101 1.813(5) . ?
S4 C100 1.827(5) . ?
S1 C20 1.819(5) . ?
S1 C21 1.823(5) . ?
S007 C53 1.809(6) . ?
S007 C52 1.816(5) . ?
S3A C68 1.767(6) . ?
S3A C69 1.820(7) . ?
S5 C85 1.787(9) . ?
S5 C84 1.829(9) . ?
O21 Tb4 2.431(3) 2_767 ?
O21 C108 1.257(5) . ?
O9 C45 1.253(5) . ?
O8 C61 1.259(5) . ?
O20 Tb4 2.447(3) 2_767 ?
O20 C108 1.276(5) . ?
O12 Tb2 2.490(3) 2_656 ?
O12 C60 1.270(5) . ?
O19 C93 1.266(5) . ?
O5 C29 1.260(5) . ?
S2A C36 1.693(7) . ?
S2A C37 1.958(7) 1_444 ?
O14 C44 1.264(5) . ?
S2 C36 1.830(7) . ?
S2 C37 1.942(7) 1_444 ?
O7 C61 1.266(5) . ?
O6 C29 1.262(5) . ?
O17 C76 1.255(5) . ?
O10 C45 1.270(5) . ?
O15 C44 1.266(5) . ?
O13 Tb2 2.407(3) 2_656 ?
O13 C60 1.263(5) . ?
O22 C77 1.242(5) . ?
O16 C76 1.264(5) . ?
O18 C93 1.255(5) . ?
O27 H27A 0.6625 . ?
O27 H27B 0.8498 . ?
O1 C13 1.255(5) . ?
O4 Tb1 2.359(3) 1_655 ?
O4 C28 1.265(5) . ?
O2 C13 1.263(5) . ?
O24 Tb3 2.408(3) 2_766 ?
O24 C92 1.280(5) . ?
N8 C120 1.366(5) . ?
N8 C119 1.329(5) . ?
O11 H11A 0.8523 . ?
O11 H11B 0.8281 . ?
O25 Tb3 2.461(3) 2_766 ?
O25 C92 1.259(5) . ?
O23 C77 1.251(5) . ?
O3 C28 1.250(5) . ?
N6 C156 1.358(5) . ?
N6 C155 1.333(5) . ?
N7 C109 1.324(5) . ?
N7 C113 1.362(5) . ?
N4 C132 1.365(6) . ?
N4 C131 1.332(5) . ?
N5 C149 1.358(5) . ?
N5 C145 1.330(5) . ?
N2 C6 1.362(6) . ?
N2 C12 1.327(6) . ?
N3 C125 1.365(6) . ?
N3 C121 1.328(6) . ?
C30 C31 1.389(6) . ?
C30 C29 1.512(5) . ?
C30 C35 1.381(6) . ?
C108 Tb4 2.787(4) 2_767 ?
C108 C105 1.498(6) . ?
N9 C144 1.359(6) . ?
N9 C143 1.332(6) . ?
C73 C72 1.388(6) . ?
C73 C76 1.497(5) . ?
C73 C74 1.389(6) . ?
C57 C60 1.496(6) . ?
C57 C58 1.387(6) . ?
C57 C56 1.389(6) . ?
C105 C104 1.402(6) . ?
C105 C106 1.385(6) . ?
N1 C5 1.363(6) . ?
N1 C1 1.323(6) . ?
C60 Tb2 2.815(4) 2_656 ?
C62 C63 1.391(6) . ?
C62 C61 1.495(6) . ?
C62 C67 1.392(6) . ?
C58 H58 0.9300 . ?
C58 C59 1.383(6) . ?
C104 H104 0.9300 . ?
C104 C103 1.378(6) . ?
C51 H51 0.9300 . ?
C51 C46 1.399(6) . ?
C51 C50 1.387(6) . ?
N10 C137 1.362(6) . ?
N10 C133 1.331(7) . ?
C156 C149 1.440(5) . ?
C156 C152 1.407(6) . ?
C120 C116 1.404(6) . ?
C120 C113 1.431(5) . ?
C31 H31 0.9300 . ?
C31 C32 1.383(6) . ?
C109 H109 0.9300 . ?
C109 C110 1.401(6) . ?
C95 H95 0.9300 . ?
C95 C94 1.393(6) . ?
C95 C96 1.383(6) . ?
C46 C45 1.503(5) . ?
C46 C47 1.387(6) . ?
C94 C99 1.391(6) . ?
C94 C93 1.498(5) . ?
C13 C14 1.515(6) . ?
C106 H106 0.9300 . ?
C106 C107 1.387(6) . ?
C14 C15 1.387(6) . ?
C14 C19 1.386(6) . ?
C56 H56 0.9300 . ?
C56 C55 1.385(6) . ?
C116 C117 1.412(6) . ?
C116 C115 1.430(6) . ?
C41 C44 1.495(6) . ?
C41 C40 1.383(7) . ?
C41 C42 1.393(6) . ?
C132 C125 1.448(6) . ?
C132 C128 1.404(6) . ?
C112 C113 1.416(5) . ?
C112 C111 1.409(6) . ?
C112 C114 1.428(6) . ?
C119 H119 0.9300 . ?
C119 C118 1.402(6) . ?
C72 H72 0.9300 . ?
C72 C71 1.389(6) . ?
C63 H63 0.9300 . ?
C63 C64 1.384(6) . ?
C77 C78 1.513(6) . ?
C96 H96 0.9300 . ?
C96 C97 1.390(6) . ?
C118 H118 0.9300 . ?
C118 C117 1.358(6) . ?
C15 H15 0.9300 . ?
C15 C16 1.384(6) . ?
C98 H98 0.9300 . ?
C98 C99 1.394(6) . ?
C98 C97 1.390(6) . ?
C50 H50 0.9300 . ?
C50 C49 1.385(6) . ?
C102 C101 1.520(6) . ?
C102 C107 1.383(6) . ?
C102 C103 1.395(6) . ?
C149 C148 1.419(5) . ?
C92 Tb3 2.777(5) 2_766 ?
C92 C89 1.487(6) . ?
C145 H145 0.9300 . ?
C145 C146 1.390(6) . ?
C27 H27 0.9300 . ?
C27 C22 1.372(6) . ?
C27 C26 1.397(6) . ?
C16 H16 0.9300 . ?
C16 C17 1.390(7) . ?
C154 H154 0.9300 . ?
C154 C155 1.401(6) . ?
C154 C153 1.365(6) . ?
C148 C147 1.413(6) . ?
C148 C150 1.433(6) . ?
C101 H10A 0.9700 . ?
C101 H10B 0.9700 . ?
C6 C5 1.437(7) . ?
C6 C7 1.411(6) . ?
C17 C18 1.381(7) . ?
C17 C20 1.519(6) . ?
C78 C79 1.400(7) . ?
C78 C83 1.389(7) . ?
C155 H155 0.9300 . ?
C99 H99 0.9300 . ?
C5 C4 1.418(6) . ?
C125 C124 1.412(6) . ?
C107 H107 0.9300 . ?
C35 H35 0.9300 . ?
C35 C34 1.392(7) . ?
C97 C100 1.509(6) . ?
C111 H111 0.9300 . ?
C111 C110 1.378(6) . ?
C22 C23 1.400(6) . ?
C22 C21 1.509(6) . ?
C89 C88 1.406(7) . ?
C89 C90 1.379(7) . ?
C59 H59 0.9300 . ?
C59 C54 1.391(6) . ?
C117 H117 0.9300 . ?
C28 C25 1.518(6) . ?
C110 H110 0.9300 . ?
C146 H146 0.9300 . ?
C146 C147 1.367(6) . ?
C67 H67 0.9300 . ?
C67 C66 1.383(7) . ?
C128 C129 1.402(7) . ?
C128 C127 1.439(7) . ?
C152 C153 1.417(6) . ?
C152 C151 1.428(6) . ?
C49 C48 1.391(6) . ?
C49 C52 1.503(6) . ?
C26 H26 0.9300 . ?
C26 C25 1.395(6) . ?
C103 H103 0.9300 . ?
C25 C24 1.391(6) . ?
C147 H147 0.9300 . ?
C121 H121 0.9300 . ?
C121 C122 1.404(7) . ?
C131 H131 0.9300 . ?
C131 C130 1.395(6) . ?
C153 H153 0.9300 . ?
C65 C66 1.387(7) . ?
C65 C64 1.381(7) . ?
C65 C68 1.511(6) . ?
C24 H24 0.9300 . ?
C24 C23 1.392(6) . ?
C47 H47 0.9300 . ?
C47 C48 1.390(6) . ?
C48 H48 0.9300 . ?
C7 C10 1.390(8) . ?
C7 C8 1.441(7) . ?
C129 H129 0.9300 . ?
C129 C130 1.369(7) . ?
C43 H43 0.9300 . ?
C43 C38 1.392(9) . ?
C43 C42 1.376(7) . ?
C79 H79 0.9300 . ?
C79 C80 1.375(7) . ?
C40 H40 0.9300 . ?
C40 C39 1.383(7) . ?
C18 H18 0.9300 . ?
C18 C19 1.401(6) . ?
C19 H19 0.9300 . ?
C55 H55 0.9300 . ?
C55 C54 1.393(7) . ?
C66 H66 0.9300 . ?
C151 H151 0.9300 . ?
C151 C150 1.357(7) . ?
C150 H150 0.9300 . ?
C71 H71 0.9300 . ?
C71 C70 1.377(7) . ?
O26 H26A 0.8503 . ?
O26 H26B 0.8497 . ?
C54 C53 1.515(6) . ?
C139 H139 0.9300 . ?
C139 C140 1.438(7) . ?
C139 C138 1.341(7) . ?
C83 H83 0.9300 . ?
C83 C82 1.402(7) . ?
C100 H10C 0.9700 . ?
C100 H10D 0.9700 . ?
C10 H10 0.9300 . ?
C10 C11 1.367(7) . ?
C23 H23 0.9300 . ?
C130 H130 0.9300 . ?
C127 H127 0.9300 . ?
C127 C126 1.348(8) . ?
C144 C140 1.418(7) . ?
C144 C137 1.456(7) . ?
C33 C32 1.384(7) . ?
C33 C34 1.388(8) . ?
C33 C36 1.514(7) . ?
C38 C39 1.389(8) . ?
C38 C37 1.498(7) . ?
C8 H8 0.9300 . ?
C8 C9 1.343(8) . ?
C81 C80 1.377(8) . ?
C81 C82 1.387(8) . ?
C81 C84 1.524(8) . ?
C81 C84A 1.547(12) . ?
C74 H74 0.9300 . ?
C74 C75 1.403(7) . ?
C140 C141 1.397(7) . ?
C114 H114 0.9300 . ?
C114 C115 1.354(6) . ?
C137 C136 1.412(7) . ?
C4 C3 1.401(8) . ?
C4 C9 1.427(8) . ?
C1 H1 0.9300 . ?
C1 C2 1.408(7) . ?
C32 H32 0.9300 . ?
C42 H42 0.9300 . ?
C12 H12 0.9300 . ?
C12 C11 1.408(6) . ?
C122 H122 0.9300 . ?
C122 C123 1.367(8) . ?
C2 H2 0.9300 . ?
C2 C3 1.367(8) . ?
C88 H88 0.9300 . ?
C88 C87 1.386(8) . ?
C70 C75 1.388(8) . ?
C70 C69 1.509(6) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C141 H141 0.9300 . ?
C141 C142 1.368(8) . ?
C64 H64 0.9300 . ?
C124 C123 1.408(7) . ?
C124 C126 1.427(7) . ?
C80 H80 0.9300 . ?
C123 H123 0.9300 . ?
C82 H82 0.9300 . ?
C115 H115 0.9300 . ?
C90 H90 0.9300 . ?
C90 C91 1.398(7) . ?
C136 C138 1.432(7) . ?
C136 C135 1.402(7) . ?
C138 H138 0.9300 . ?
C3 H3 0.9300 . ?
C34 H34 0.9300 . ?
C9 H9 0.9300 . ?
C126 H126 0.9300 . ?
C75 H75 0.9300 . ?
C133 H133 0.9300 . ?
C133 C134 1.387(8) . ?
C143 H143 0.9300 . ?
C143 C142 1.399(8) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C11 H11 0.9300 . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C86 C91 1.406(8) . ?
C86 C87 1.371(9) . ?
C86 C85 1.507(9) . ?
C86 C85A 1.70(4) . ?
C68 H68A 0.9700 . ?
C68 H68B 0.9700 . ?
C68 H68C 0.9700 . ?
C68 H68D 0.9700 . ?
C68 S05Q 1.934(9) . ?
C91 H91 0.9300 . ?
C87 H87 0.9300 . ?
C85 H85A 0.9700 . ?
C85 H85B 0.9700 . ?
C142 H142 0.9300 . ?
C39 H39 0.9300 . ?
C36 H36C 0.9700 . ?
C36 H36D 0.9700 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C135 H135 0.9300 . ?
C135 C134 1.363(8) . ?
C69 H69A 0.9700 . ?
C69 H69B 0.9700 . ?
C69 H69C 0.9700 . ?
C69 H69D 0.9700 . ?
C69 S05Q 1.486(9) . ?
O28 H28A 1.1112 . ?
O28 H28B 0.8115 . ?
C37 S2A 1.958(7) 1_666 ?
C37 S2 1.942(7) 1_666 ?
C37 H37C 0.9700 . ?
C37 H37D 0.9700 . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C134 H134 0.9300 . ?
C84 H84A 0.9700 . ?
C84 H84B 0.9700 . ?
C84A H84C 0.9700 . ?
C84A H84D 0.9700 . ?
C84A S5A 1.815(14) . ?
S5A C85A 1.82(5) . ?
C85A H85C 0.9700 . ?
C85A H85D 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O21 Tb4 O20 53.74(9) 2_767 2_767 ?
O21 Tb4 N6 74.55(10) 2_767 . ?
O21 Tb4 N5 104.62(10) 2_767 . ?
O21 Tb4 C108 26.77(10) 2_767 2_767 ?
O20 Tb4 N6 97.73(10) 2_767 . ?
O20 Tb4 N5 72.62(10) 2_767 . ?
O20 Tb4 C108 27.23(10) 2_767 2_767 ?
O19 Tb4 O21 133.11(10) . 2_767 ?
O19 Tb4 O20 84.02(10) . 2_767 ?
O19 Tb4 O17 130.57(10) . . ?
O19 Tb4 N6 137.67(10) . . ?
O19 Tb4 N5 76.64(10) . . ?
O19 Tb4 C108 108.07(11) . 2_767 ?
O14 Tb4 O21 77.75(10) . 2_767 ?
O14 Tb4 O20 78.81(10) . 2_767 ?
O14 Tb4 O19 74.51(10) . . ?
O14 Tb4 O17 78.93(10) . . ?
O14 Tb4 N6 147.55(10) . . ?
O14 Tb4 N5 141.04(10) . . ?
O14 Tb4 C108 74.08(11) . 2_767 ?
O17 Tb4 O21 78.33(10) . 2_767 ?
O17 Tb4 O20 130.30(10) . 2_767 ?
O17 Tb4 N6 79.22(10) . . ?
O17 Tb4 N5 140.02(10) . . ?
O17 Tb4 C108 103.51(11) . 2_767 ?
O23 Tb4 O21 146.58(10) . 2_767 ?
O23 Tb4 O20 151.58(10) . 2_767 ?
O23 Tb4 O19 80.31(11) . . ?
O23 Tb4 O14 118.90(10) . . ?
O23 Tb4 O17 77.21(10) . . ?
O23 Tb4 N6 78.78(11) . . ?
O23 Tb4 N5 80.73(10) . . ?
O23 Tb4 C108 166.55(11) . 2_767 ?
N6 Tb4 N5 63.95(10) . . ?
N6 Tb4 C108 88.12(11) . 2_767 ?
N5 Tb4 C108 90.84(11) . 2_767 ?
O8 Tb2 O12 78.66(9) . 2_656 ?
O8 Tb2 O5 77.58(10) . . ?
O8 Tb2 O13 78.43(9) . 2_656 ?
O8 Tb2 N8 146.89(10) . . ?
O8 Tb2 N7 141.86(10) . . ?
O8 Tb2 C60 75.11(10) . 2_656 ?
O12 Tb2 N8 100.63(10) 2_656 . ?
O12 Tb2 N7 71.13(10) 2_656 . ?
O12 Tb2 C60 26.81(10) 2_656 2_656 ?
O5 Tb2 O12 132.83(9) . 2_656 ?
O5 Tb2 O13 82.32(10) . 2_656 ?
O5 Tb2 N8 79.36(10) . . ?
O5 Tb2 N7 140.48(10) . . ?
O5 Tb2 C60 107.03(11) . 2_656 ?
O10 Tb2 O8 75.70(10) . . ?
O10 Tb2 O12 82.12(10) . 2_656 ?
O10 Tb2 O5 129.21(10) . . ?
O10 Tb2 O13 131.85(10) . 2_656 ?
O10 Tb2 O2 80.58(10) . . ?
O10 Tb2 N8 137.33(10) . . ?
O10 Tb2 N7 77.55(10) . . ?
O10 Tb2 C60 106.66(11) . 2_656 ?
O13 Tb2 O12 53.21(9) 2_656 2_656 ?
O13 Tb2 N8 75.22(10) 2_656 . ?
O13 Tb2 N7 100.46(10) 2_656 . ?
O13 Tb2 C60 26.55(10) 2_656 2_656 ?
O2 Tb2 O8 120.25(10) . . ?
O2 Tb2 O12 149.73(9) . 2_656 ?
O2 Tb2 O5 76.84(10) . . ?
O2 Tb2 O13 147.35(10) . 2_656 ?
O2 Tb2 N8 76.42(10) . . ?
O2 Tb2 N7 80.97(10) . . ?
O2 Tb2 C60 164.56(11) . 2_656 ?
N8 Tb2 N7 63.76(10) . . ?
N8 Tb2 C60 89.46(11) . 2_656 ?
N7 Tb2 C60 87.22(11) . 2_656 ?
O9 Tb1 O7 75.33(10) . . ?
O9 Tb1 O6 117.40(10) . . ?
O9 Tb1 O1 78.98(10) . . ?
O9 Tb1 O4 144.44(10) . 1_455 ?
O9 Tb1 O11 77.34(10) . . ?
O9 Tb1 N2 76.63(11) . . ?
O9 Tb1 N1 135.81(11) . . ?
O7 Tb1 O11 135.21(10) . . ?
O7 Tb1 N2 67.43(10) . . ?
O7 Tb1 N1 73.59(11) . . ?
O6 Tb1 O7 77.27(10) . . ?
O6 Tb1 O1 75.00(10) . . ?
O6 Tb1 O4 81.02(10) . 1_455 ?
O6 Tb1 O11 147.44(10) . . ?
O6 Tb1 N2 137.29(11) . . ?
O6 Tb1 N1 85.16(11) . . ?
O1 Tb1 O7 127.20(10) . . ?
O1 Tb1 O4 77.12(10) . 1_455 ?
O1 Tb1 O11 80.28(10) . . ?
O1 Tb1 N2 146.44(11) . . ?
O1 Tb1 N1 145.21(11) . . ?
O4 Tb1 O7 140.21(10) 1_455 . ?
O4 Tb1 O11 72.98(10) 1_455 . ?
O4 Tb1 N2 111.45(11) 1_455 . ?
O4 Tb1 N1 71.69(11) 1_455 . ?
O11 Tb1 N2 72.17(11) . . ?
O11 Tb1 N1 104.36(11) . . ?
N1 Tb1 N2 62.80(12) . . ?
O15 Tb3 O22 132.14(11) . . ?
O15 Tb3 O24 145.56(10) . 2_766 ?
O15 Tb3 O25 141.74(10) . 2_766 ?
O15 Tb3 N4 70.55(10) . . ?
O15 Tb3 N3 77.37(11) . . ?
O15 Tb3 C92 157.52(12) . 2_766 ?
O22 Tb3 O24 77.74(11) . 2_766 ?
O22 Tb3 O25 70.82(11) . 2_766 ?
O22 Tb3 N4 138.17(11) . . ?
O22 Tb3 N3 143.41(12) . . ?
O22 Tb3 C92 69.41(12) . 2_766 ?
O16 Tb3 O15 79.63(11) . . ?
O16 Tb3 O22 78.81(11) . . ?
O16 Tb3 O18 119.45(11) . . ?
O16 Tb3 O24 129.49(11) . 2_766 ?
O16 Tb3 O25 76.07(11) . 2_766 ?
O16 Tb3 N4 142.73(11) . . ?
O16 Tb3 N3 88.37(11) . . ?
O16 Tb3 C92 102.14(12) . 2_766 ?
O18 Tb3 O15 77.65(10) . . ?
O18 Tb3 O22 76.76(11) . . ?
O18 Tb3 O24 97.55(10) . 2_766 ?
O18 Tb3 O25 140.37(10) . 2_766 ?
O18 Tb3 N4 75.90(11) . . ?
O18 Tb3 N3 137.92(11) . . ?
O18 Tb3 C92 118.87(12) . 2_766 ?
O24 Tb3 O25 54.09(10) 2_766 2_766 ?
O24 Tb3 N4 75.19(10) 2_766 . ?
O24 Tb3 N3 84.77(11) 2_766 . ?
O24 Tb3 C92 27.41(11) 2_766 2_766 ?
O25 Tb3 N4 115.08(11) 2_766 . ?
O25 Tb3 N3 72.87(11) 2_766 . ?
O25 Tb3 C92 26.97(11) 2_766 2_766 ?
N4 Tb3 C92 97.50(12) . 2_766 ?
N3 Tb3 N4 64.05(11) . . ?
N3 Tb3 C92 80.27(12) . 2_766 ?
C101 S4 C100 100.9(2) . . ?
C20 S1 C21 101.5(2) . . ?
C53 S007 C52 101.0(2) . . ?
C68 S3A C69 103.0(3) . . ?
C85 S5 C84 100.3(4) . . ?
C108 O21 Tb4 92.6(2) . 2_767 ?
C45 O9 Tb1 132.7(3) . . ?
C61 O8 Tb2 126.1(2) . . ?
C108 O20 Tb4 91.4(2) . 2_767 ?
C60 O12 Tb2 91.0(2) . 2_656 ?
C93 O19 Tb4 148.3(3) . . ?
C29 O5 Tb2 126.1(3) . . ?
C36 S2A C37 99.6(3) . 1_444 ?
C44 O14 Tb4 127.1(3) . . ?
C36 S2 C37 95.5(3) . 1_444 ?
C61 O7 Tb1 142.1(3) . . ?
C29 O6 Tb1 163.6(3) . . ?
C76 O17 Tb4 125.4(3) . . ?
C45 O10 Tb2 150.7(3) . . ?
C44 O15 Tb3 140.1(3) . . ?
C60 O13 Tb2 95.1(2) . 2_656 ?
C77 O22 Tb3 125.4(3) . . ?
C76 O16 Tb3 164.5(3) . . ?
C93 O18 Tb3 132.1(3) . . ?
H27A O27 H27B 117.8 . . ?
C13 O1 Tb1 130.6(3) . . ?
C28 O4 Tb1 135.0(3) . 1_655 ?
C13 O2 Tb2 150.6(3) . . ?
C92 O24 Tb3 92.6(3) . 2_766 ?
C120 N8 Tb2 120.2(2) . . ?
C119 N8 Tb2 122.1(3) . . ?
C119 N8 C120 117.6(3) . . ?
Tb1 O11 H11A 109.5 . . ?
Tb1 O11 H11B 95.6 . . ?
H11A O11 H11B 127.6 . . ?
C92 O25 Tb3 90.6(3) . 2_766 ?
C77 O23 Tb4 157.3(3) . . ?
C156 N6 Tb4 120.3(3) . . ?
C155 N6 Tb4 121.6(3) . . ?
C155 N6 C156 117.7(3) . . ?
C109 N7 Tb2 122.6(3) . . ?
C109 N7 C113 118.2(3) . . ?
C113 N7 Tb2 119.1(2) . . ?
C132 N4 Tb3 118.2(3) . . ?
C131 N4 Tb3 124.5(3) . . ?
C131 N4 C132 116.8(4) . . ?
C149 N5 Tb4 118.9(2) . . ?
C145 N5 Tb4 123.7(3) . . ?
C145 N5 C149 117.3(3) . . ?
C6 N2 Tb1 118.8(3) . . ?
C12 N2 Tb1 123.3(3) . . ?
C12 N2 C6 117.5(4) . . ?
C125 N3 Tb3 121.5(3) . . ?
C121 N3 Tb3 120.3(3) . . ?
C121 N3 C125 118.0(4) . . ?
C31 C30 C29 120.1(4) . . ?
C35 C30 C31 119.2(4) . . ?
C35 C30 C29 120.7(4) . . ?
O21 C108 Tb4 60.6(2) . 2_767 ?
O21 C108 O20 121.0(4) . . ?
O21 C108 C105 119.6(3) . . ?
O20 C108 Tb4 61.4(2) . 2_767 ?
O20 C108 C105 119.4(3) . . ?
C105 C108 Tb4 169.6(3) . 2_767 ?
C143 N9 C144 117.1(5) . . ?
C72 C73 C76 119.8(4) . . ?
C72 C73 C74 119.2(4) . . ?
C74 C73 C76 120.9(4) . . ?
C58 C57 C60 120.5(4) . . ?
C58 C57 C56 118.8(4) . . ?
C56 C57 C60 120.7(4) . . ?
C104 C105 C108 120.4(4) . . ?
C106 C105 C108 120.5(4) . . ?
C106 C105 C104 119.1(4) . . ?
C5 N1 Tb1 122.1(3) . . ?
C1 N1 Tb1 120.3(3) . . ?
C1 N1 C5 117.5(4) . . ?
O12 C60 Tb2 62.2(2) . 2_656 ?
O12 C60 C57 120.1(4) . . ?
O13 C60 Tb2 58.4(2) . 2_656 ?
O13 C60 O12 120.1(4) . . ?
O13 C60 C57 119.8(4) . . ?
C57 C60 Tb2 171.5(3) . 2_656 ?
C63 C62 C61 119.7(4) . . ?
C63 C62 C67 118.3(4) . . ?
C67 C62 C61 121.9(4) . . ?
C57 C58 H58 119.7 . . ?
C59 C58 C57 120.6(4) . . ?
C59 C58 H58 119.7 . . ?
C105 C104 H104 119.8 . . ?
C103 C104 C105 120.3(4) . . ?
C103 C104 H104 119.8 . . ?
C46 C51 H51 120.4 . . ?
C50 C51 H51 120.4 . . ?
C50 C51 C46 119.2(4) . . ?
C133 N10 C137 116.6(5) . . ?
N6 C156 C149 117.6(4) . . ?
N6 C156 C152 122.9(4) . . ?
C152 C156 C149 119.5(4) . . ?
N8 C120 C116 122.7(4) . . ?
N8 C120 C113 117.6(4) . . ?
C116 C120 C113 119.6(4) . . ?
C30 C31 H31 119.6 . . ?
C32 C31 C30 120.8(4) . . ?
C32 C31 H31 119.6 . . ?
N7 C109 H109 118.4 . . ?
N7 C109 C110 123.2(4) . . ?
C110 C109 H109 118.4 . . ?
C94 C95 H95 119.6 . . ?
C96 C95 H95 119.6 . . ?
C96 C95 C94 120.8(4) . . ?
C51 C46 C45 120.0(4) . . ?
C47 C46 C51 120.0(4) . . ?
C47 C46 C45 120.0(4) . . ?
C95 C94 C93 120.6(4) . . ?
C99 C94 C95 119.2(4) . . ?
C99 C94 C93 120.2(4) . . ?
O1 C13 O2 125.4(4) . . ?
O1 C13 C14 117.2(4) . . ?
O2 C13 C14 117.4(4) . . ?
C105 C106 H106 119.9 . . ?
C105 C106 C107 120.3(4) . . ?
C107 C106 H106 119.9 . . ?
C15 C14 C13 121.2(4) . . ?
C19 C14 C13 120.6(4) . . ?
C19 C14 C15 118.2(4) . . ?
C57 C56 H56 119.8 . . ?
C55 C56 C57 120.3(4) . . ?
C55 C56 H56 119.8 . . ?
C120 C116 C117 117.4(4) . . ?
C120 C116 C115 119.8(4) . . ?
C117 C116 C115 122.7(4) . . ?
C40 C41 C44 119.9(4) . . ?
C40 C41 C42 119.3(4) . . ?
C42 C41 C44 120.8(4) . . ?
N4 C132 C125 117.2(4) . . ?
N4 C132 C128 123.1(4) . . ?
C128 C132 C125 119.6(4) . . ?
C113 C112 C114 120.0(4) . . ?
C111 C112 C113 117.4(4) . . ?
C111 C112 C114 122.6(4) . . ?
N8 C119 H119 118.4 . . ?
N8 C119 C118 123.3(4) . . ?
C118 C119 H119 118.4 . . ?
C73 C72 H72 119.3 . . ?
C73 C72 C71 121.3(4) . . ?
C71 C72 H72 119.3 . . ?
C62 C63 H63 119.3 . . ?
C64 C63 C62 121.5(4) . . ?
C64 C63 H63 119.3 . . ?
O9 C45 O10 125.2(4) . . ?
O9 C45 C46 119.1(3) . . ?
O10 C45 C46 115.7(3) . . ?
N7 C113 C120 118.4(4) . . ?
N7 C113 C112 122.6(4) . . ?
C112 C113 C120 119.0(4) . . ?
O22 C77 O23 124.9(4) . . ?
O22 C77 C78 117.3(4) . . ?
O23 C77 C78 117.8(4) . . ?
C95 C96 H96 120.0 . . ?
C95 C96 C97 120.1(4) . . ?
C97 C96 H96 120.0 . . ?
C119 C118 H118 120.4 . . ?
C117 C118 C119 119.3(4) . . ?
C117 C118 H118 120.4 . . ?
C14 C15 H15 119.7 . . ?
C16 C15 C14 120.6(4) . . ?
C16 C15 H15 119.7 . . ?
C99 C98 H98 119.7 . . ?
C97 C98 H98 119.7 . . ?
C97 C98 C99 120.5(4) . . ?
O5 C29 O6 125.3(4) . . ?
O5 C29 C30 116.9(4) . . ?
O6 C29 C30 117.9(4) . . ?
C51 C50 H50 119.4 . . ?
C49 C50 C51 121.1(4) . . ?
C49 C50 H50 119.4 . . ?
C107 C102 C101 118.6(4) . . ?
C107 C102 C103 119.1(4) . . ?
C103 C102 C101 122.3(4) . . ?
N5 C149 C156 118.2(3) . . ?
N5 C149 C148 123.0(4) . . ?
C148 C149 C156 118.8(4) . . ?
O24 C92 Tb3 60.0(2) . 2_766 ?
O24 C92 C89 120.8(4) . . ?
O25 C92 Tb3 62.4(2) . 2_766 ?
O25 C92 O24 121.4(4) . . ?
O25 C92 C89 117.8(4) . . ?
C89 C92 Tb3 168.6(3) . 2_766 ?
O17 C76 O16 124.0(4) . . ?
O17 C76 C73 117.6(4) . . ?
O16 C76 C73 118.4(4) . . ?
O8 C61 O7 124.3(4) . . ?
O8 C61 C62 118.4(4) . . ?
O7 C61 C62 117.3(4) . . ?
N5 C145 H145 118.1 . . ?
N5 C145 C146 123.7(4) . . ?
C146 C145 H145 118.1 . . ?
C22 C27 H27 119.2 . . ?
C22 C27 C26 121.6(4) . . ?
C26 C27 H27 119.2 . . ?
C15 C16 H16 119.4 . . ?
C15 C16 C17 121.3(4) . . ?
C17 C16 H16 119.4 . . ?
C155 C154 H154 120.4 . . ?
C153 C154 H154 120.4 . . ?
C153 C154 C155 119.3(4) . . ?
C149 C148 C150 120.0(4) . . ?
C147 C148 C149 117.2(4) . . ?
C147 C148 C150 122.8(4) . . ?
S4 C101 H10A 108.3 . . ?
S4 C101 H10B 108.3 . . ?
C102 C101 S4 116.1(3) . . ?
C102 C101 H10A 108.3 . . ?
C102 C101 H10B 108.3 . . ?
H10A C101 H10B 107.4 . . ?
N2 C6 C5 117.7(4) . . ?
N2 C6 C7 122.5(4) . . ?
C7 C6 C5 119.8(4) . . ?
O14 C44 O15 124.4(4) . . ?
O14 C44 C41 118.4(4) . . ?
O15 C44 C41 117.2(4) . . ?
C16 C17 C20 118.2(4) . . ?
C18 C17 C16 118.5(4) . . ?
C18 C17 C20 123.2(4) . . ?
C79 C78 C77 119.4(4) . . ?
C83 C78 C77 121.5(4) . . ?
C83 C78 C79 119.1(4) . . ?
N6 C155 C154 123.3(4) . . ?
N6 C155 H155 118.4 . . ?
C154 C155 H155 118.4 . . ?
C94 C99 C98 119.8(4) . . ?
C94 C99 H99 120.1 . . ?
C98 C99 H99 120.1 . . ?
N1 C5 C6 117.8(4) . . ?
N1 C5 C4 122.9(4) . . ?
C4 C5 C6 119.3(4) . . ?
N3 C125 C132 117.9(4) . . ?
N3 C125 C124 123.0(4) . . ?
C124 C125 C132 119.1(4) . . ?
C106 C107 H107 119.6 . . ?
C102 C107 C106 120.8(4) . . ?
C102 C107 H107 119.6 . . ?
C30 C35 H35 120.0 . . ?
C30 C35 C34 120.0(5) . . ?
C34 C35 H35 120.0 . . ?
C96 C97 C98 119.4(4) . . ?
C96 C97 C100 120.6(4) . . ?
C98 C97 C100 120.0(4) . . ?
C112 C111 H111 120.4 . . ?
C110 C111 C112 119.3(4) . . ?
C110 C111 H111 120.4 . . ?
C27 C22 C23 118.6(4) . . ?
C27 C22 C21 120.3(4) . . ?
C23 C22 C21 121.1(4) . . ?
C88 C89 C92 119.5(4) . . ?
C90 C89 C92 121.2(4) . . ?
C90 C89 C88 119.3(5) . . ?
C58 C59 H59 119.4 . . ?
C58 C59 C54 121.2(4) . . ?
C54 C59 H59 119.4 . . ?
C116 C117 H117 120.2 . . ?
C118 C117 C116 119.6(4) . . ?
C118 C117 H117 120.2 . . ?
O4 C28 C25 116.8(4) . . ?
O3 C28 O4 125.6(4) . . ?
O3 C28 C25 117.5(4) . . ?
C109 C110 H110 120.4 . . ?
C111 C110 C109 119.2(4) . . ?
C111 C110 H110 120.4 . . ?
C145 C146 H146 120.2 . . ?
C147 C146 C145 119.7(4) . . ?
C147 C146 H146 120.2 . . ?
C62 C67 H67 120.1 . . ?
C66 C67 C62 119.8(5) . . ?
C66 C67 H67 120.1 . . ?
C132 C128 C127 119.3(5) . . ?
C129 C128 C132 118.0(4) . . ?
C129 C128 C127 122.7(4) . . ?
C156 C152 C153 117.6(4) . . ?
C156 C152 C151 120.2(4) . . ?
C153 C152 C151 122.2(4) . . ?
C50 C49 C48 119.3(4) . . ?
C50 C49 C52 120.9(4) . . ?
C48 C49 C52 119.8(4) . . ?
C27 C26 H26 120.0 . . ?
C25 C26 C27 119.9(4) . . ?
C25 C26 H26 120.0 . . ?
C104 C103 C102 120.4(4) . . ?
C104 C103 H103 119.8 . . ?
C102 C103 H103 119.8 . . ?
C26 C25 C28 119.9(4) . . ?
C24 C25 C28 121.5(4) . . ?
C24 C25 C26 118.6(4) . . ?
C148 C147 H147 120.5 . . ?
C146 C147 C148 119.1(4) . . ?
C146 C147 H147 120.5 . . ?
N3 C121 H121 118.7 . . ?
N3 C121 C122 122.6(5) . . ?
C122 C121 H121 118.7 . . ?
N4 C131 H131 118.1 . . ?
N4 C131 C130 123.9(4) . . ?
C130 C131 H131 118.1 . . ?
C154 C153 C152 119.2(4) . . ?
C154 C153 H153 120.4 . . ?
C152 C153 H153 120.4 . . ?
C66 C65 C68 121.3(5) . . ?
C64 C65 C66 118.7(4) . . ?
C64 C65 C68 120.0(5) . . ?
C25 C24 H24 119.5 . . ?
C25 C24 C23 121.0(4) . . ?
C23 C24 H24 119.5 . . ?
C46 C47 H47 120.0 . . ?
C46 C47 C48 120.1(4) . . ?
C48 C47 H47 120.0 . . ?
C49 C48 H48 119.9 . . ?
C47 C48 C49 120.3(4) . . ?
C47 C48 H48 119.9 . . ?
C6 C7 C8 118.9(5) . . ?
C10 C7 C6 118.5(4) . . ?
C10 C7 C8 122.6(5) . . ?
C128 C129 H129 120.6 . . ?
C130 C129 C128 118.9(4) . . ?
C130 C129 H129 120.6 . . ?
C38 C43 H43 119.1 . . ?
C42 C43 H43 119.1 . . ?
C42 C43 C38 121.9(5) . . ?
C78 C79 H79 119.5 . . ?
C80 C79 C78 120.9(5) . . ?
C80 C79 H79 119.5 . . ?
C41 C40 H40 119.5 . . ?
C41 C40 C39 121.0(5) . . ?
C39 C40 H40 119.5 . . ?
C17 C18 H18 119.9 . . ?
C17 C18 C19 120.2(4) . . ?
C19 C18 H18 119.9 . . ?
C14 C19 C18 121.2(4) . . ?
C14 C19 H19 119.4 . . ?
C18 C19 H19 119.4 . . ?
C56 C55 H55 119.3 . . ?
C56 C55 C54 121.3(4) . . ?
C54 C55 H55 119.3 . . ?
C67 C66 C65 121.6(5) . . ?
C67 C66 H66 119.2 . . ?
C65 C66 H66 119.2 . . ?
C152 C151 H151 119.6 . . ?
C150 C151 C152 120.7(4) . . ?
C150 C151 H151 119.6 . . ?
C148 C150 H150 119.7 . . ?
C151 C150 C148 120.6(4) . . ?
C151 C150 H150 119.7 . . ?
C72 C71 H71 120.0 . . ?
C70 C71 C72 119.9(4) . . ?
C70 C71 H71 120.0 . . ?
H26A O26 H26B 109.5 . . ?
C59 C54 C55 117.7(4) . . ?
C59 C54 C53 122.8(4) . . ?
C55 C54 C53 119.5(4) . . ?
C140 C139 H139 119.6 . . ?
C138 C139 H139 119.6 . . ?
C138 C139 C140 120.9(5) . . ?
C78 C83 H83 120.2 . . ?
C78 C83 C82 119.7(5) . . ?
C82 C83 H83 120.2 . . ?
S4 C100 H10C 109.1 . . ?
S4 C100 H10D 109.1 . . ?
C97 C100 S4 112.4(3) . . ?
C97 C100 H10C 109.1 . . ?
C97 C100 H10D 109.1 . . ?
H10C C100 H10D 107.8 . . ?
C7 C10 H10 120.5 . . ?
C11 C10 C7 119.1(4) . . ?
C11 C10 H10 120.5 . . ?
C22 C23 H23 119.9 . . ?
C24 C23 C22 120.2(4) . . ?
C24 C23 H23 119.9 . . ?
C131 C130 H130 120.3 . . ?
C129 C130 C131 119.4(4) . . ?
C129 C130 H130 120.3 . . ?
C128 C127 H127 119.4 . . ?
C126 C127 C128 121.2(5) . . ?
C126 C127 H127 119.4 . . ?
N9 C144 C140 123.0(4) . . ?
N9 C144 C137 118.4(4) . . ?
C140 C144 C137 118.5(4) . . ?
C32 C33 C34 119.3(4) . . ?
C32 C33 C36 120.5(5) . . ?
C34 C33 C36 120.2(5) . . ?
C43 C38 C37 121.9(6) . . ?
C39 C38 C43 118.3(5) . . ?
C39 C38 C37 119.8(6) . . ?
C7 C8 H8 119.4 . . ?
C9 C8 C7 121.1(5) . . ?
C9 C8 H8 119.4 . . ?
C80 C81 C82 120.5(5) . . ?
C80 C81 C84 117.9(6) . . ?
C80 C81 C84A 123.7(14) . . ?
C82 C81 C84 121.3(5) . . ?
C82 C81 C84A 110.0(12) . . ?
C73 C74 H74 120.5 . . ?
C73 C74 C75 118.9(5) . . ?
C75 C74 H74 120.5 . . ?
C144 C140 C139 120.3(5) . . ?
C141 C140 C139 122.4(5) . . ?
C141 C140 C144 117.4(5) . . ?
C112 C114 H114 119.8 . . ?
C115 C114 C112 120.4(4) . . ?
C115 C114 H114 119.8 . . ?
N10 C137 C144 117.9(4) . . ?
N10 C137 C136 123.2(5) . . ?
C136 C137 C144 118.9(4) . . ?
C5 C4 C9 119.2(5) . . ?
C3 C4 C5 117.4(5) . . ?
C3 C4 C9 123.4(5) . . ?
N1 C1 H1 118.2 . . ?
N1 C1 C2 123.6(5) . . ?
C2 C1 H1 118.2 . . ?
C31 C32 C33 120.0(4) . . ?
C31 C32 H32 120.0 . . ?
C33 C32 H32 120.0 . . ?
C41 C42 H42 120.3 . . ?
C43 C42 C41 119.3(5) . . ?
C43 C42 H42 120.3 . . ?
N2 C12 H12 118.4 . . ?
N2 C12 C11 123.2(4) . . ?
C11 C12 H12 118.4 . . ?
C121 C122 H122 120.1 . . ?
C123 C122 C121 119.8(5) . . ?
C123 C122 H122 120.1 . . ?
C1 C2 H2 120.5 . . ?
C3 C2 C1 119.0(5) . . ?
C3 C2 H2 120.5 . . ?
O19 C93 C94 117.3(4) . . ?
O18 C93 O19 124.9(4) . . ?
O18 C93 C94 117.8(4) . . ?
C89 C88 H88 120.0 . . ?
C87 C88 C89 120.0(5) . . ?
C87 C88 H88 120.0 . . ?
C71 C70 C75 119.1(4) . . ?
C71 C70 C69 120.6(5) . . ?
C75 C70 C69 120.1(5) . . ?
S1 C20 H20A 108.1 . . ?
S1 C20 H20B 108.1 . . ?
C17 C20 S1 116.7(3) . . ?
C17 C20 H20A 108.1 . . ?
C17 C20 H20B 108.1 . . ?
H20A C20 H20B 107.3 . . ?
C140 C141 H141 120.1 . . ?
C142 C141 C140 119.7(5) . . ?
C142 C141 H141 120.1 . . ?
C63 C64 H64 120.0 . . ?
C65 C64 C63 120.1(5) . . ?
C65 C64 H64 120.0 . . ?
C125 C124 C126 119.8(5) . . ?
C123 C124 C125 117.2(5) . . ?
C123 C124 C126 123.1(5) . . ?
C79 C80 C81 119.8(5) . . ?
C79 C80 H80 120.1 . . ?
C81 C80 H80 120.1 . . ?
C122 C123 C124 119.5(5) . . ?
C122 C123 H123 120.3 . . ?
C124 C123 H123 120.3 . . ?
C83 C82 H82 120.1 . . ?
C81 C82 C83 119.8(5) . . ?
C81 C82 H82 120.1 . . ?
C116 C115 H115 119.5 . . ?
C114 C115 C116 120.9(4) . . ?
C114 C115 H115 119.5 . . ?
C89 C90 H90 119.9 . . ?
C89 C90 C91 120.1(5) . . ?
C91 C90 H90 119.9 . . ?
C137 C136 C138 120.5(5) . . ?
C135 C136 C137 117.9(5) . . ?
C135 C136 C138 121.7(5) . . ?
C139 C138 C136 120.9(5) . . ?
C139 C138 H138 119.5 . . ?
C136 C138 H138 119.5 . . ?
C4 C3 H3 120.2 . . ?
C2 C3 C4 119.6(5) . . ?
C2 C3 H3 120.2 . . ?
C35 C34 H34 119.7 . . ?
C33 C34 C35 120.5(5) . . ?
C33 C34 H34 119.7 . . ?
C8 C9 C4 121.5(5) . . ?
C8 C9 H9 119.2 . . ?
C4 C9 H9 119.2 . . ?
C127 C126 C124 121.0(5) . . ?
C127 C126 H126 119.5 . . ?
C124 C126 H126 119.5 . . ?
C74 C75 H75 119.3 . . ?
C70 C75 C74 121.4(5) . . ?
C70 C75 H75 119.3 . . ?
N10 C133 H133 118.2 . . ?
N10 C133 C134 123.6(5) . . ?
C134 C133 H133 118.2 . . ?
N9 C143 H143 118.2 . . ?
N9 C143 C142 123.6(5) . . ?
C142 C143 H143 118.2 . . ?
S1 C21 H21A 108.6 . . ?
S1 C21 H21B 108.6 . . ?
C22 C21 S1 114.5(3) . . ?
C22 C21 H21A 108.6 . . ?
C22 C21 H21B 108.6 . . ?
H21A C21 H21B 107.6 . . ?
S007 C53 H53A 108.2 . . ?
S007 C53 H53B 108.2 . . ?
C54 C53 S007 116.5(4) . . ?
C54 C53 H53A 108.2 . . ?
C54 C53 H53B 108.2 . . ?
H53A C53 H53B 107.3 . . ?
C10 C11 C12 119.3(5) . . ?
C10 C11 H11 120.3 . . ?
C12 C11 H11 120.3 . . ?
S007 C52 H52A 108.9 . . ?
S007 C52 H52B 108.9 . . ?
C49 C52 S007 113.2(3) . . ?
C49 C52 H52A 108.9 . . ?
C49 C52 H52B 108.9 . . ?
H52A C52 H52B 107.7 . . ?
C91 C86 C85 123.8(6) . . ?
C91 C86 C85A 95.4(17) . . ?
C87 C86 C91 118.8(5) . . ?
C87 C86 C85 117.3(6) . . ?
C87 C86 C85A 145.7(17) . . ?
S3A C68 H68A 108.5 . . ?
S3A C68 H68B 108.5 . . ?
C65 C68 S3A 115.0(4) . . ?
C65 C68 H68A 108.5 . . ?
C65 C68 H68B 108.5 . . ?
C65 C68 H68C 109.0 . . ?
C65 C68 H68D 109.0 . . ?
C65 C68 S05Q 112.9(4) . . ?
H68A C68 H68B 107.5 . . ?
H68C C68 H68D 107.8 . . ?
S05Q C68 H68C 109.0 . . ?
S05Q C68 H68D 109.0 . . ?
C90 C91 C86 120.4(5) . . ?
C90 C91 H91 119.8 . . ?
C86 C91 H91 119.8 . . ?
C88 C87 H87 119.4 . . ?
C86 C87 C88 121.3(6) . . ?
C86 C87 H87 119.4 . . ?
S5 C85 H85A 108.4 . . ?
S5 C85 H85B 108.4 . . ?
C86 C85 S5 115.4(6) . . ?
C86 C85 H85A 108.4 . . ?
C86 C85 H85B 108.4 . . ?
H85A C85 H85B 107.5 . . ?
C141 C142 C143 119.1(5) . . ?
C141 C142 H142 120.5 . . ?
C143 C142 H142 120.5 . . ?
C40 C39 C38 120.1(6) . . ?
C40 C39 H39 119.9 . . ?
C38 C39 H39 119.9 . . ?
S2A C36 H36C 109.1 . . ?
S2A C36 H36D 109.1 . . ?
S2 C36 H36A 109.3 . . ?
S2 C36 H36B 109.3 . . ?
C33 C36 S2A 112.3(5) . . ?
C33 C36 S2 111.4(4) . . ?
C33 C36 H36C 109.1 . . ?
C33 C36 H36D 109.1 . . ?
C33 C36 H36A 109.3 . . ?
C33 C36 H36B 109.3 . . ?
H36C C36 H36D 107.9 . . ?
H36A C36 H36B 108.0 . . ?
C136 C135 H135 120.9 . . ?
C134 C135 C136 118.3(5) . . ?
C134 C135 H135 120.9 . . ?
S3A C69 H69A 110.4 . . ?
S3A C69 H69B 110.4 . . ?
C70 C69 S3A 106.6(4) . . ?
C70 C69 H69A 110.4 . . ?
C70 C69 H69B 110.4 . . ?
C70 C69 H69C 106.6 . . ?
C70 C69 H69D 106.6 . . ?
H69A C69 H69B 108.6 . . ?
H69C C69 H69D 106.5 . . ?
S05Q C69 C70 123.0(5) . . ?
S05Q C69 H69C 106.6 . . ?
S05Q C69 H69D 106.6 . . ?
H28A O28 H28B 91.0 . . ?
S2A C37 H37C 109.9 1_666 . ?
S2A C37 H37D 109.9 1_666 . ?
S2 C37 H37A 109.2 1_666 . ?
S2 C37 H37B 109.2 1_666 . ?
C38 C37 S2A 108.8(5) . 1_666 ?
C38 C37 S2 112.0(4) . 1_666 ?
C38 C37 H37C 109.9 . . ?
C38 C37 H37D 109.9 . . ?
C38 C37 H37A 109.2 . . ?
C38 C37 H37B 109.2 . . ?
H37C C37 H37D 108.3 . . ?
H37A C37 H37B 107.9 . . ?
C133 C134 H134 119.8 . . ?
C135 C134 C133 120.4(6) . . ?
C135 C134 H134 119.8 . . ?
S5 C84 H84A 109.0 . . ?
S5 C84 H84B 109.0 . . ?
C81 C84 S5 113.0(5) . . ?
C81 C84 H84A 109.0 . . ?
C81 C84 H84B 109.0 . . ?
H84A C84 H84B 107.8 . . ?
C69 S05Q C68 109.6(5) . . ?
C81 C84A H84C 112.5 . . ?
C81 C84A H84D 112.5 . . ?
C81 C84A S5A 96.4(9) . . ?
H84C C84A H84D 110.0 . . ?
S5A C84A H84C 112.5 . . ?
S5A C84A H84D 112.5 . . ?
C84A S5A C85A 113(2) . . ?
C86 C85A S5A 124(3) . . ?
C86 C85A H85C 106.2 . . ?
C86 C85A H85D 106.2 . . ?
S5A C85A H85C 106.2 . . ?
S5A C85A H85D 106.2 . . ?
H85C C85A H85D 106.4 . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.682
_oxdiff_exptl_absorpt_empirical_full_min 0.717
####################################################################### 
# 
# 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_ce-2
_database_code_depnum_ccdc_archive 'CCDC 2076416'
loop_
_audit_author_name
_audit_author_address
Qian.Li
;Shenyang University of Chemical Technology
China
;
_audit_update_record             
;
2021-08-11 deposited with the CCDC.	2021-10-04 downloaded from the CCDC.
;
_audit_creation_date             2021-08-09
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C144 H106 Ce4 N8 O25 S6, 3(H2 O), C12 H8 N2'
_chemical_formula_sum            'C156 H120 Ce4 N10 O28 S6'
_chemical_formula_weight         3335.45
_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 0.0181 0.0091 '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'
Ce Ce -1.8482 9.6596 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.58490(10)
_cell_length_b                   22.0997(2)
_cell_length_c                   29.3064(3)
_cell_angle_alpha                71.0700(10)
_cell_angle_beta                 89.0760(10)
_cell_angle_gamma                80.4440(10)
_cell_volume                     6993.10(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    76162
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      74.0460
_cell_measurement_theta_min      3.8380
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    11.353
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.55886
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.584
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3356
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0470
_diffrn_reflns_av_unetI/netI     0.0319
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            135072
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.495
_diffrn_reflns_theta_min         3.063
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -89.00  32.00   0.50    1.37    --    0.00 -38.00 -90.00  242
  2  ω    -89.00  30.00   0.50    1.37    --    0.00 -57.00-180.00  238
  3  ω    -35.00  89.00   0.50    1.37    --    0.00  77.00  30.00  248
  4  ω    -89.00  32.00   0.50    1.37    --    0.00 -38.00 -90.00  242
  5  ω      6.00 133.00   0.50    6.00    --   95.80 -82.00  60.00  254
  6  ω      6.00 126.00   0.50    6.00    --   95.80 -61.00   0.00  240
  7  ω      6.00 126.00   0.50    6.00    --   95.80 -45.00-150.00  240
  8  ω     58.00 185.00   0.50    6.00    --   95.80  82.00 150.00  254
  9  ω     63.00 185.00   0.50    6.00    --   95.80  39.00  75.56  244
 10  ω      6.00 133.00   0.50    6.00    --   95.80 -82.00 -60.00  254
 11  ω      6.00 133.00   0.50    6.00    --   95.80 -82.00   0.00  254
 12  ω      6.00 133.00   0.50    6.00    --   95.80 -82.00 120.00  254
 13  ω      6.00 132.00   0.50    6.00    --   95.80 -30.00  30.00  252
 14  ω      6.00 126.00   0.50    6.00    --   95.80 -61.00-150.00  240
 15  ω      6.00 133.00   0.50    6.00    --   95.80 -82.00-150.00  254
 16  ω      6.00 133.00   0.50    6.00    --   95.80 -82.00-120.00  254
 17  ω      6.00 185.00   0.50    6.00    --   95.80  15.00 150.00  358
 18  ω    -30.00  89.00   0.50    1.37    --    0.00  57.00 120.00  238
 19  ω    -89.00  35.00   0.50    1.37    --    0.00 -77.00 -60.00  248
 20  ω    -89.00  35.00   0.50    1.37    --    0.00 -77.00 -30.00  248
 21  ω    -56.00  53.00   0.50    1.37    --    0.00  19.00 120.00  218
 22  ω    -89.00  30.00   0.50    1.37    --    0.00 -57.00  60.00  238
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1122183000
_diffrn_orient_matrix_UB_12      0.0170810000
_diffrn_orient_matrix_UB_13      0.0166427000
_diffrn_orient_matrix_UB_21      0.0373148000
_diffrn_orient_matrix_UB_22      0.0230286000
_diffrn_orient_matrix_UB_23      -0.0527076000
_diffrn_orient_matrix_UB_31      -0.0650327000
_diffrn_orient_matrix_UB_32      0.0690691000
_diffrn_orient_matrix_UB_33      -0.0061922000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                25752
_reflns_number_total             27833
_reflns_odcompleteness_completeness 99.65
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         2.289
_refine_diff_density_min         -1.638
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1900
_refine_ls_number_reflns         27833
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0382
_refine_ls_R_factor_gt           0.0356
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0554P)²+7.7609P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0961
_refine_ls_wR_factor_ref         0.0977
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Others
 Sof(S4A)=Sof(H64C)=Sof(H64D)=Sof(H65C)=Sof(H65D)=1-FVAR(1)
 Sof(S4)=Sof(H64A)=Sof(H64B)=Sof(H65A)=Sof(H65B)=FVAR(1)
 Sof(O2X)=Sof(H2XA)=Sof(H2XB)=1-FVAR(2)
 Sof(O2W)=Sof(H2WA)=Sof(H2WB)=FVAR(2)
 Fixed Sof: S5(0.5) S5A(0.5) C95A(0.5) H95A(0.5) H95B(0.5) C95(0.5) H95C(0.5)
 H95D(0.5) H96C(0.5) H96D(0.5) H96A(0.5) H96B(0.5) O3W(0.5) H3WA(0.5) H3WB(0.5)
 O3X(0.5) H3XA(0.5) H3XB(0.5)
3.a Free rotating group:
 O4W(H4WA,H4WB), O2W(H2WA,H2WB), O3W(H3WA,H3WB), O2X(H2XA,H2XB), O3X(H3XA,H3XB)
3.b Rotating group:
 O1W(H1WA,H1WB)
3.c Secondary CH2 refined with riding coordinates:
 C95A(H95A,H95B), C20(H20A,H20B), C21(H21A,H21B), C36(H36A,H36B), C37(H37A,
 H37B), C64(H64A,H64B), C64(H64C,H64D), C65(H65A,H65B), C65(H65C,H65D),
 C80(H80A,H80B), C81(H81A,H81B), C95(H95C,H95D), C96(H96C,H96D), C96(H96A,H96B),
  C111(H11A,H11B), C112(H11C,H11D)
3.d Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12),
 C15(H15), C16(H16), C18(H18), C19(H19), C23(H23), C24(H24), C26(H26), C27(H27),
  C31(H31), C32(H32), C34(H34), C35(H35), C39(H39), C40(H40), C42(H42),
 C43(H43), C45(H45), C46(H46), C47(H47), C52(H52), C53(H53), C54(H54), C55(H55),
  C56(H56), C59(H59), C60(H60), C62(H62), C63(H63), C67(H67), C68(H68),
 C70(H70), C71(H71), C75(H75), C76(H76), C78(H78), C79(H79), C83(H83), C84(H84),
  C86(H86), C87(H87), C90(H90), C91(H91), C93(H93), C94(H94), C98(H98),
 C99(H99), C101(H101), C102(H102), C106(H106), C107(H107), C109(H109),
 C110(H110), C114(H114), C115(H115), C117(H117), C118(H118), C120(H120),
 C121(H121), C122(H122), C125(H125), C126(H126), C129(H129), C130(H130),
 C131(H131), C132(H132), C133(H133), C134(H134), C137(H137), C138(H138),
 C141(H141), C142(H142), C143(H143), C144(H144), C145(H145), C146(H146),
 C148(H148), C149(H149), C152(H152), C153(H153), C154(H154)
;
_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
Ce1 Ce 0.34147(2) 1.02789(2) -0.23968(2) 0.02144(5) Uani 1 1 d . . . . .
Ce2 Ce 0.16687(2) 0.91215(2) -0.29917(2) 0.01763(4) Uani 1 1 d . . . . .
Ce3 Ce 0.84283(2) 0.56294(2) 0.26115(2) 0.02016(5) Uani 1 1 d . . . . .
Ce4 Ce 0.66807(2) 0.43371(2) 0.20792(2) 0.01679(4) Uani 1 1 d . . . . .
S1 S -0.30541(11) 0.86190(6) -0.05285(4) 0.0595(3) Uani 1 1 d . . . . .
S2 S -0.27340(7) 1.31152(4) -0.46577(3) 0.03107(17) Uani 1 1 d . . . . .
S3 S 0.23944(8) 0.82010(4) 0.00984(3) 0.03504(19) Uani 1 1 d . . . . .
S4 S 0.82687(9) 0.68769(6) -0.07863(4) 0.0364(3) Uani 0.808(3) 1 d . . P A 1
S4A S 0.8044(7) 0.6160(4) -0.0866(2) 0.070(2) Uani 0.192(3) 1 d . . P A 2
S5 S 1.33870(15) 0.21802(8) 0.43330(6) 0.0339(4) Uani 0.5 1 d . . P B 2
S5A S 1.28273(17) 0.14076(9) 0.41210(6) 0.0380(4) Uani 0.5 1 d . . P B 1
S6 S 0.39780(7) 0.39980(4) 0.53839(3) 0.03430(18) Uani 1 1 d . . . . .
O1W O 0.7799(2) 0.66326(11) 0.28357(8) 0.0317(5) Uani 1 1 d . . . . .
H1WA H 0.760424 0.697370 0.257271 0.048 Uiso 1 1 d R U . . .
H1WB H 0.837769 0.670288 0.299572 0.048 Uiso 1 1 d R U . . .
O1 O 0.1148(2) 0.94459(13) -0.22971(8) 0.0361(6) Uani 1 1 d . . . . .
O2 O 0.1712(2) 1.00471(13) -0.18921(9) 0.0384(6) Uani 1 1 d . . . . .
O3 O -0.3473(2) 0.90660(11) 0.18472(8) 0.0301(5) Uani 1 1 d . . . . .
O4 O -0.4059(2) 1.01229(11) 0.15094(8) 0.0319(5) Uani 1 1 d . . . . .
O5 O 0.1794(2) 1.09422(11) -0.29472(8) 0.0308(5) Uani 1 1 d . . . . .
O6 O 0.13912(19) 1.02918(10) -0.33454(8) 0.0287(5) Uani 1 1 d . . . . .
O7 O -0.12744(19) 1.08547(11) -0.61501(8) 0.0272(5) Uani 1 1 d . . . . .
O8 O -0.22305(19) 1.17713(10) -0.66503(7) 0.0247(4) Uani 1 1 d . . . . .
O9 O 0.40634(19) 1.01645(11) -0.31664(8) 0.0268(5) Uani 1 1 d . . . . .
O10 O 0.34905(18) 0.93639(10) -0.33635(8) 0.0245(4) Uani 1 1 d . . . . .
O11 O 0.80164(19) 0.36272(11) 0.27411(8) 0.0261(5) Uani 1 1 d . . . . .
O12 O 0.8726(2) 0.44486(11) 0.28522(8) 0.0288(5) Uani 1 1 d . . . . .
O13 O 0.30346(19) 0.83484(11) -0.23640(8) 0.0280(5) Uani 1 1 d . . . . .
O14 O 0.3766(2) 0.91227(11) -0.21935(9) 0.0333(5) Uani 1 1 d . . . . .
O15 O 0.90727(18) 0.54102(11) 0.18559(8) 0.0247(5) Uani 1 1 d . . . . .
O16 O 0.85424(18) 0.45452(10) 0.17383(7) 0.0225(4) Uani 1 1 d . . . . .
O17 O 0.27865(19) 0.65759(10) -0.17464(7) 0.0240(4) Uani 1 1 d . . . . .
O18 O 0.36532(19) 0.56695(11) -0.12057(8) 0.0248(5) Uani 1 1 d . . . . .
O19 O 0.68209(19) 0.62203(11) 0.20169(8) 0.0269(5) Uani 1 1 d . . . . .
O20 O 0.64154(19) 0.54843(10) 0.16987(8) 0.0275(5) Uani 1 1 d . . . . .
O21 O 0.6747(2) 0.53104(11) 0.30905(8) 0.0296(5) Uani 1 1 d . . . . .
O22 O 0.5985(2) 0.46836(12) 0.27513(8) 0.0294(5) Uani 1 1 d . . . . .
O23 O -0.0357(2) 0.63166(12) 0.35062(9) 0.0393(6) Uani 1 1 d . . . . .
O24 O -0.0797(2) 0.54036(11) 0.34340(8) 0.0307(5) Uani 1 1 d . . . . .
N1 N -0.0657(2) 0.94368(13) -0.31872(9) 0.0241(5) Uani 1 1 d . . . . .
N2 N 0.0327(2) 0.82481(13) -0.25717(9) 0.0225(5) Uani 1 1 d . . . . .
N3 N 0.4274(2) 1.13536(13) -0.29394(10) 0.0265(6) Uani 1 1 d . . . . .
N4 N 0.5680(2) 1.02748(14) -0.23483(10) 0.0294(6) Uani 1 1 d . . . . .
N5 N 0.4377(2) 0.46057(13) 0.18463(9) 0.0225(5) Uani 1 1 d . . . . .
N6 N 0.5330(2) 0.34812(12) 0.25466(9) 0.0214(5) Uani 1 1 d . . . . .
N7 N 0.9340(2) 0.66342(14) 0.19684(10) 0.0280(6) Uani 1 1 d . . . . .
N8 N 1.0747(2) 0.55850(14) 0.25912(10) 0.0299(6) Uani 1 1 d . . . . .
C95A C 0.4202(13) 1.1199(8) -0.5532(5) 0.041(3) Uani 0.5 1 d . . P C 1
H95A H 0.471838 1.086493 -0.563320 0.049 Uiso 0.5 1 calc R U P C 1
H95B H 0.458025 1.158931 -0.562086 0.049 Uiso 0.5 1 calc R U P C 1
C1 C 0.6359(3) 0.97594(19) -0.20485(15) 0.0389(8) Uani 1 1 d . . . . .
H1 H 0.599812 0.942551 -0.183618 0.047 Uiso 1 1 calc R U . . .
C2 C 0.7580(3) 0.9686(2) -0.20313(17) 0.0491(10) Uani 1 1 d . . . . .
H2 H 0.803465 0.931010 -0.181124 0.059 Uiso 1 1 calc R U . . .
C3 C 0.8113(3) 1.0160(2) -0.23333(17) 0.0500(11) Uani 1 1 d . . . . .
H3 H 0.894344 1.011347 -0.232820 0.060 Uiso 1 1 calc R U . . .
C4 C 0.7426(3) 1.0721(2) -0.26537(14) 0.0384(9) Uani 1 1 d . . . . .
C5 C 0.6197(3) 1.07584(17) -0.26478(13) 0.0300(7) Uani 1 1 d . . . . .
C6 C 0.5454(3) 1.13249(17) -0.29641(12) 0.0286(7) Uani 1 1 d . . . . .
C7 C 0.5974(3) 1.18263(18) -0.32825(13) 0.0344(8) Uani 1 1 d . . . . .
C8 C 0.7231(4) 1.1764(2) -0.32857(14) 0.0431(10) Uani 1 1 d . . . . .
H8 H 0.757997 1.210016 -0.350230 0.052 Uiso 1 1 calc R U . . .
C9 C 0.7920(3) 1.1237(2) -0.29857(15) 0.0432(10) Uani 1 1 d . . . . .
H9 H 0.874740 1.120631 -0.299469 0.052 Uiso 1 1 calc R U . . .
C10 C 0.5226(4) 1.23735(18) -0.35786(13) 0.0386(9) Uani 1 1 d . . . . .
H10 H 0.554080 1.272172 -0.379749 0.046 Uiso 1 1 calc R U . . .
C11 C 0.4038(4) 1.24038(18) -0.35509(12) 0.0373(8) Uani 1 1 d . . . . .
H11 H 0.351916 1.277234 -0.374849 0.045 Uiso 1 1 calc R U . . .
C12 C 0.3600(3) 1.18783(16) -0.32239(12) 0.0309(7) Uani 1 1 d . . . . .
H12 H 0.277504 1.190266 -0.320714 0.037 Uiso 1 1 calc R U . . .
C13 C 0.1193(3) 0.96051(18) -0.19207(12) 0.0306(7) Uani 1 1 d . . . . .
C14 C 0.0579(3) 0.92506(17) -0.14879(11) 0.0285(7) Uani 1 1 d . . . . .
C15 C 0.0475(3) 0.94533(19) -0.10849(12) 0.0351(8) Uani 1 1 d . . . . .
H15 H 0.084457 0.980096 -0.107229 0.042 Uiso 1 1 calc R U . . .
C16 C -0.0172(3) 0.91452(19) -0.06984(13) 0.0395(9) Uani 1 1 d . . . . .
H16 H -0.024119 0.928607 -0.042389 0.047 Uiso 1 1 calc R U . . .
C17 C -0.0713(3) 0.86389(18) -0.07100(13) 0.0375(8) Uani 1 1 d . . . . .
C18 C -0.0557(3) 0.84164(18) -0.11067(13) 0.0376(8) Uani 1 1 d . . . . .
H18 H -0.089602 0.805584 -0.111263 0.045 Uiso 1 1 calc R U . . .
C19 C 0.0082(3) 0.87148(18) -0.14871(12) 0.0331(8) Uani 1 1 d . . . . .
H19 H 0.018743 0.855613 -0.175243 0.040 Uiso 1 1 calc R U . . .
C20 C -0.1519(4) 0.8343(2) -0.03242(15) 0.0552(12) Uani 1 1 d . . . . .
H20A H -0.138456 0.846156 -0.003377 0.066 Uiso 1 1 calc R U . . .
H20B H -0.133750 0.786409 -0.023335 0.066 Uiso 1 1 calc R U . . .
C021 C 0.6400(3) 0.60659(15) 0.16892(11) 0.0232(6) Uani 1 1 d . . . . .
C21 C -0.3313(4) 0.9404(2) -0.04620(14) 0.0460(10) Uani 1 1 d . . . . .
H21A H -0.268206 0.963934 -0.062123 0.055 Uiso 1 1 calc R U . . .
H21B H -0.405959 0.964502 -0.063748 0.055 Uiso 1 1 calc R U . . .
C22 C -0.3375(3) 0.94225(19) 0.00529(13) 0.0354(8) Uani 1 1 d . . . . .
C23 C -0.3558(3) 0.88896(19) 0.04412(13) 0.0368(8) Uani 1 1 d . . . . .
H23 H -0.361434 0.849260 0.038950 0.044 Uiso 1 1 calc R U . . .
C24 C -0.3659(3) 0.89301(17) 0.09057(12) 0.0316(7) Uani 1 1 d . . . . .
H24 H -0.377090 0.856071 0.116912 0.038 Uiso 1 1 calc R U . . .
C25 C -0.3595(3) 0.95108(16) 0.09818(12) 0.0288(7) Uani 1 1 d . . . . .
C26 C -0.3402(3) 1.00454(18) 0.05918(13) 0.0378(8) Uani 1 1 d . . . . .
H26 H -0.335451 1.044489 0.064106 0.045 Uiso 1 1 calc R U . . .
C27 C -0.3281(3) 0.9995(2) 0.01353(13) 0.0406(9) Uani 1 1 d . . . . .
H27 H -0.313093 1.035816 -0.012554 0.049 Uiso 1 1 calc R U . . .
C28 C -0.3732(3) 0.95727(16) 0.14725(12) 0.0275(7) Uani 1 1 d . . . . .
C29 C 0.1365(3) 1.08458(16) -0.33024(12) 0.0262(7) Uani 1 1 d . . . . .
C30 C 0.0777(3) 1.14189(15) -0.37030(11) 0.0229(6) Uani 1 1 d . . . . .
C31 C 0.0425(3) 1.20148(16) -0.36268(12) 0.0264(7) Uani 1 1 d . . . . .
H31 H 0.060386 1.205933 -0.332527 0.032 Uiso 1 1 calc R U . . .
C32 C -0.0177(3) 1.25371(16) -0.39865(12) 0.0289(7) Uani 1 1 d . . . . .
H32 H -0.042146 1.293701 -0.392856 0.035 Uiso 1 1 calc R U . . .
C33 C -0.0433(3) 1.24862(16) -0.44337(12) 0.0268(7) Uani 1 1 d . . . . .
C34 C -0.0044(3) 1.19017(16) -0.45160(12) 0.0288(7) Uani 1 1 d . . . . .
H34 H -0.018951 1.186571 -0.482350 0.035 Uiso 1 1 calc R U . . .
C35 C 0.0555(3) 1.13698(16) -0.41544(12) 0.0274(7) Uani 1 1 d . . . . .
H35 H 0.081300 1.097286 -0.421496 0.033 Uiso 1 1 calc R U . . .
C36 C -0.1199(3) 1.30335(17) -0.48096(12) 0.0305(7) Uani 1 1 d . . . . .
H36A H -0.112616 1.295648 -0.512408 0.037 Uiso 1 1 calc R U . . .
H36B H -0.091773 1.344517 -0.484493 0.037 Uiso 1 1 calc R U . . .
C37 C -0.3028(3) 1.23139(17) -0.45975(12) 0.0318(7) Uani 1 1 d . . . . .
H37A H -0.255438 1.199672 -0.431725 0.038 Uiso 1 1 calc R U . . .
H37B H -0.386280 1.230389 -0.452399 0.038 Uiso 1 1 calc R U . . .
C38 C -0.2777(3) 1.20923(16) -0.50326(11) 0.0266(7) Uani 1 1 d . . . . .
C39 C -0.2962(3) 1.25152(17) -0.55040(12) 0.0298(7) Uani 1 1 d . . . . .
H39 H -0.327879 1.295930 -0.555997 0.036 Uiso 1 1 calc R U . . .
C40 C -0.2693(3) 1.23003(16) -0.58919(12) 0.0275(7) Uani 1 1 d . . . . .
H40 H -0.282346 1.259535 -0.621183 0.033 Uiso 1 1 calc R U . . .
C41 C -0.2228(3) 1.16467(15) -0.58129(11) 0.0238(6) Uani 1 1 d . . . . .
C42 C -0.2048(3) 1.12209(16) -0.53438(12) 0.0272(7) Uani 1 1 d . . . . .
H42 H -0.173236 1.077651 -0.528693 0.033 Uiso 1 1 calc R U . . .
C43 C -0.2328(3) 1.14441(17) -0.49564(12) 0.0295(7) Uani 1 1 d . . . . .
H43 H -0.221032 1.114901 -0.463605 0.035 Uiso 1 1 calc R U . . .
C44 C -0.1886(3) 1.14167(15) -0.62302(11) 0.0216(6) Uani 1 1 d . . . . .
C45 C 0.0797(3) 0.76645(15) -0.22791(11) 0.0260(6) Uani 1 1 d . . . . .
H45 H 0.162615 0.754915 -0.225712 0.031 Uiso 1 1 calc R U . . .
C46 C 0.0140(3) 0.72090(16) -0.20009(12) 0.0294(7) Uani 1 1 d . . . . .
H46 H 0.051689 0.679717 -0.179533 0.035 Uiso 1 1 calc R U . . .
C47 C -0.1058(3) 0.73692(17) -0.20309(12) 0.0302(7) Uani 1 1 d . . . . .
H47 H -0.152344 0.707184 -0.184114 0.036 Uiso 1 1 calc R U . . .
C48 C -0.1594(3) 0.79802(16) -0.23466(12) 0.0268(7) Uani 1 1 d . . . . .
C49 C -0.0864(3) 0.84039(15) -0.26125(11) 0.0225(6) Uani 1 1 d . . . . .
C50 C -0.1382(3) 0.90253(15) -0.29447(11) 0.0227(6) Uani 1 1 d . . . . .
C51 C -0.2614(3) 0.91806(17) -0.30149(12) 0.0282(7) Uani 1 1 d . . . . .
C52 C -0.3328(3) 0.87372(18) -0.27335(14) 0.0345(8) Uani 1 1 d . . . . .
H52 H -0.415665 0.884633 -0.277656 0.041 Uiso 1 1 calc R U . . .
C53 C -0.2842(3) 0.81677(18) -0.24085(13) 0.0333(8) Uani 1 1 d . . . . .
H53 H -0.333246 0.788652 -0.221781 0.040 Uiso 1 1 calc R U . . .
C54 C -0.3081(3) 0.97788(18) -0.33580(13) 0.0337(8) Uani 1 1 d . . . . .
H54 H -0.390416 0.990265 -0.341658 0.040 Uiso 1 1 calc R U . . .
C55 C -0.2341(3) 1.01837(18) -0.36084(13) 0.0323(7) Uani 1 1 d . . . . .
H55 H -0.264469 1.058739 -0.384496 0.039 Uiso 1 1 calc R U . . .
C56 C -0.1131(3) 0.99927(16) -0.35097(12) 0.0277(7) Uani 1 1 d . . . . .
H56 H -0.062678 1.027765 -0.368361 0.033 Uiso 1 1 calc R U . . .
C57 C 0.3710(3) 0.85312(15) -0.21252(11) 0.0243(6) Uani 1 1 d . . . . .
C58 C 0.4505(3) 0.80205(15) -0.17426(11) 0.0228(6) Uani 1 1 d . . . . .
C59 C 0.4777(3) 0.73992(15) -0.17707(11) 0.0236(6) Uani 1 1 d . . . . .
H59 H 0.443535 0.729996 -0.202469 0.028 Uiso 1 1 calc R U . . .
C60 C 0.5540(3) 0.69216(16) -0.14327(12) 0.0275(7) Uani 1 1 d . . . . .
H60 H 0.574123 0.650295 -0.146437 0.033 Uiso 1 1 calc R U . . .
C61 C 0.6009(3) 0.70473(18) -0.10516(12) 0.0340(8) Uani 1 1 d . . . . .
C62 C 0.5693(4) 0.7658(2) -0.10092(13) 0.0408(9) Uani 1 1 d . . . . .
H62 H 0.597930 0.774042 -0.073712 0.049 Uiso 1 1 calc R U . . .
C63 C 0.4964(3) 0.81549(18) -0.13548(13) 0.0347(8) Uani 1 1 d . . . . .
H63 H 0.478335 0.857672 -0.132737 0.042 Uiso 1 1 calc R U . . .
C64 C 0.6899(3) 0.6547(2) -0.06953(14) 0.0453(10) Uani 1 1 d . . . . .
H64A H 0.700104 0.612759 -0.075726 0.054 Uiso 0.808(3) 1 calc R U P A 1
H64B H 0.664733 0.647933 -0.036048 0.054 Uiso 0.808(3) 1 calc R U P A 1
H64C H 0.646821 0.621536 -0.048783 0.054 Uiso 0.192(3) 1 calc R U P A 2
H64D H 0.718580 0.676703 -0.048485 0.054 Uiso 0.192(3) 1 calc R U P A 2
C65 C 0.9328(3) 0.6190(2) -0.04816(13) 0.0438(10) Uani 1 1 d . . . . .
H65A H 0.928818 0.584462 -0.062450 0.053 Uiso 0.808(3) 1 calc R U P A 1
H65B H 1.011644 0.631101 -0.053830 0.053 Uiso 0.808(3) 1 calc R U P A 1
H65C H 1.004626 0.594431 -0.056665 0.053 Uiso 0.192(3) 1 calc R U P A 2
H65D H 0.944068 0.664707 -0.056320 0.053 Uiso 0.192(3) 1 calc R U P A 2
C66 C 0.9187(3) 0.59184(18) 0.00560(12) 0.0334(8) Uani 1 1 d . . . . .
C67 C 0.8741(3) 0.53529(19) 0.02487(12) 0.0341(8) Uani 1 1 d . . . . .
H67 H 0.850065 0.514274 0.003948 0.041 Uiso 1 1 calc R U . . .
C68 C 0.8636(3) 0.50838(17) 0.07439(12) 0.0291(7) Uani 1 1 d . . . . .
H68 H 0.833836 0.468918 0.087035 0.035 Uiso 1 1 calc R U . . .
C69 C 0.8966(3) 0.53914(15) 0.10543(11) 0.0223(6) Uani 1 1 d . . . . .
C70 C 0.9397(3) 0.59719(17) 0.08608(12) 0.0309(7) Uani 1 1 d . . . . .
H70 H 0.961579 0.619072 0.106792 0.037 Uiso 1 1 calc R U . . .
C71 C 0.9507(3) 0.62284(18) 0.03680(13) 0.0365(8) Uani 1 1 d . . . . .
H71 H 0.980578 0.662241 0.023972 0.044 Uiso 1 1 calc R U . . .
C72 C 0.8845(2) 0.50962(15) 0.15885(11) 0.0219(6) Uani 1 1 d . . . . .
C73 C 0.3108(2) 0.62483(15) -0.13150(11) 0.0209(6) Uani 1 1 d . . . . .
C74 C 0.2812(3) 0.65439(15) -0.09250(11) 0.0232(6) Uani 1 1 d . . . . .
C75 C 0.2389(3) 0.72048(16) -0.10477(12) 0.0268(7) Uani 1 1 d . . . . .
H75 H 0.226320 0.746417 -0.137776 0.032 Uiso 1 1 calc R U . . .
C76 C 0.2148(3) 0.74876(17) -0.06895(12) 0.0304(7) Uani 1 1 d . . . . .
H76 H 0.186624 0.794064 -0.077746 0.036 Uiso 1 1 calc R U . . .
C77 C 0.2315(3) 0.71168(17) -0.02036(12) 0.0294(7) Uani 1 1 d . . . . .
C78 C 0.2735(3) 0.64518(17) -0.00827(12) 0.0330(8) Uani 1 1 d . . . . .
H78 H 0.285091 0.619037 0.024715 0.040 Uiso 1 1 calc R U . . .
C79 C 0.2985(3) 0.61697(17) -0.04414(11) 0.0292(7) Uani 1 1 d . . . . .
H79 H 0.327626 0.571770 -0.035492 0.035 Uiso 1 1 calc R U . . .
C80 C 0.2026(3) 0.74055(19) 0.01950(13) 0.0368(8) Uani 1 1 d . . . . .
H80A H 0.243893 0.710317 0.049649 0.044 Uiso 1 1 calc R U . . .
H80B H 0.117518 0.743160 0.024613 0.044 Uiso 1 1 calc R U . . .
C81 C 0.3958(3) 0.80440(17) 0.00196(12) 0.0322(7) Uani 1 1 d . . . . .
H81A H 0.409386 0.790062 -0.026657 0.039 Uiso 1 1 calc R U . . .
H81B H 0.426707 0.845444 -0.004610 0.039 Uiso 1 1 calc R U . . .
C82 C 0.4632(3) 0.75399(16) 0.04471(12) 0.0266(7) Uani 1 1 d . . . . .
C83 C 0.4753(3) 0.76667(15) 0.08782(11) 0.0256(6) Uani 1 1 d . . . . .
H83 H 0.441791 0.807870 0.089937 0.031 Uiso 1 1 calc R U . . .
C84 C 0.5355(3) 0.72012(15) 0.12751(11) 0.0236(6) Uani 1 1 d . . . . .
H84 H 0.545377 0.729823 0.156359 0.028 Uiso 1 1 calc R U . . .
C85 C 0.5820(3) 0.65859(15) 0.12510(11) 0.0224(6) Uani 1 1 d . . . . .
C86 C 0.5697(3) 0.64562(16) 0.08232(12) 0.0265(6) Uani 1 1 d . . . . .
H86 H 0.601377 0.604059 0.080406 0.032 Uiso 1 1 calc R U . . .
C87 C 0.5113(3) 0.69307(17) 0.04242(12) 0.0310(7) Uani 1 1 d . . . . .
H87 H 0.504073 0.683916 0.013179 0.037 Uiso 1 1 calc R U . . .
C88 C 0.3812(3) 0.99098(16) -0.34716(11) 0.0233(6) Uani 1 1 d . . . . .
C89 C 0.3933(3) 1.02736(16) -0.39928(11) 0.0254(6) Uani 1 1 d . . . . .
C90 C 0.4381(3) 1.08520(17) -0.41337(14) 0.0361(8) Uani 1 1 d . . . . .
H90 H 0.461504 1.102109 -0.389684 0.043 Uiso 1 1 calc R U . . .
C91 C 0.4486(3) 1.11784(19) -0.46177(16) 0.0472(10) Uani 1 1 d . . . . .
H91 H 0.479690 1.157054 -0.471125 0.057 Uiso 1 1 calc R U . . .
C92 C 0.4142(3) 1.0941(2) -0.49701(14) 0.0484(11) Uani 1 1 d . . . . .
C93 C 0.3680(4) 1.0374(2) -0.48293(14) 0.0515(11) Uani 1 1 d . . . . .
H93 H 0.343066 1.021090 -0.506675 0.062 Uiso 1 1 calc R U . . .
C94 C 0.3577(3) 1.0042(2) -0.43452(13) 0.0373(8) Uani 1 1 d . . . . .
H94 H 0.325936 0.965240 -0.425328 0.045 Uiso 1 1 calc R U . . .
C95 C 0.4342(15) 1.1390(8) -0.5461(6) 0.040(3) Uani 0.5 1 d . . P C 2
H95C H 0.426054 1.116631 -0.569863 0.048 Uiso 0.5 1 calc R U P C 2
H95D H 0.516242 1.146490 -0.546479 0.048 Uiso 0.5 1 calc R U P C 2
C96 C 1.2005(4) 0.1981(2) 0.44014(16) 0.0498(10) Uani 1 1 d . . . . .
H96C H 1.203394 0.154754 0.436654 0.060 Uiso 0.5 1 calc R U P B 2
H96D H 1.175451 0.195237 0.473111 0.060 Uiso 0.5 1 calc R U P B 2
H96A H 1.160564 0.173850 0.468687 0.060 Uiso 0.5 1 calc R U P B 1
H96B H 1.255416 0.220995 0.450979 0.060 Uiso 0.5 1 calc R U P B 1
C97 C 1.1111(3) 0.24673(19) 0.40381(13) 0.0367(8) Uani 1 1 d . . . . .
C98 C 1.0914(4) 0.3118(2) 0.40041(15) 0.0443(9) Uani 1 1 d . . . . .
H98 H 1.132396 0.325685 0.421964 0.053 Uiso 1 1 calc R U . . .
C99 C 1.0123(3) 0.35683(18) 0.36583(13) 0.0353(8) Uani 1 1 d . . . . .
H99 H 0.999574 0.401223 0.363807 0.042 Uiso 1 1 calc R U . . .
C100 C 0.9518(3) 0.33699(15) 0.33420(11) 0.0224(6) Uani 1 1 d . . . . .
C101 C 0.9690(3) 0.27163(16) 0.33855(12) 0.0264(7) Uani 1 1 d . . . . .
H101 H 0.925589 0.257484 0.317872 0.032 Uiso 1 1 calc R U . . .
C102 C 1.0482(3) 0.22709(16) 0.37255(12) 0.0295(7) Uani 1 1 d . . . . .
H102 H 1.060138 0.182653 0.374699 0.035 Uiso 1 1 calc R U . . .
C103 C 0.8693(3) 0.38513(15) 0.29521(11) 0.0229(6) Uani 1 1 d . . . . .
C104 C -0.0298(3) 0.57143(16) 0.36468(11) 0.0278(7) Uani 1 1 d . . . . .
C105 C 0.0427(3) 0.53171(16) 0.41021(11) 0.0268(7) Uani 1 1 d . . . . .
C106 C 0.0247(3) 0.46918(17) 0.43579(12) 0.0316(7) Uani 1 1 d . . . . .
H106 H -0.032450 0.450901 0.424192 0.038 Uiso 1 1 calc R U . . .
C107 C 0.0897(3) 0.43313(18) 0.47819(12) 0.0334(7) Uani 1 1 d . . . . .
H107 H 0.075790 0.390581 0.495257 0.040 Uiso 1 1 calc R U . . .
C108 C 0.1741(3) 0.45810(17) 0.49598(12) 0.0294(7) Uani 1 1 d . . . . .
C109 C 0.1940(3) 0.52044(17) 0.47010(12) 0.0317(7) Uani 1 1 d . . . . .
H109 H 0.252855 0.538058 0.481308 0.038 Uiso 1 1 calc R U . . .
C110 C 0.1284(3) 0.55683(17) 0.42809(12) 0.0297(7) Uani 1 1 d . . . . .
H110 H 0.141902 0.599501 0.411186 0.036 Uiso 1 1 calc R U . . .
C111 C 0.2397(3) 0.41885(19) 0.54308(12) 0.0337(8) Uani 1 1 d . . . . .
H11A H 0.208906 0.377700 0.556511 0.040 Uiso 1 1 calc R U . . .
H11B H 0.223760 0.443152 0.566183 0.040 Uiso 1 1 calc R U . . .
C112 C 0.4061(3) 0.36222(18) 0.49141(13) 0.0364(8) Uani 1 1 d . . . . .
H11C H 0.452034 0.317903 0.504675 0.044 Uiso 1 1 calc R U . . .
H11D H 0.325802 0.357740 0.483578 0.044 Uiso 1 1 calc R U . . .
C113 C 0.4600(3) 0.39746(16) 0.44465(12) 0.0279(7) Uani 1 1 d . . . . .
C114 C 0.5186(3) 0.44911(17) 0.43956(12) 0.0319(7) Uani 1 1 d . . . . .
H114 H 0.523041 0.465391 0.465646 0.038 Uiso 1 1 calc R U . . .
C115 C 0.5706(3) 0.47707(17) 0.39655(12) 0.0317(7) Uani 1 1 d . . . . .
H115 H 0.611099 0.512048 0.393712 0.038 Uiso 1 1 calc R U . . .
C116 C 0.5644(3) 0.45476(15) 0.35751(11) 0.0241(6) Uani 1 1 d . . . . .
C117 C 0.5063(3) 0.40256(16) 0.36292(12) 0.0275(7) Uani 1 1 d . . . . .
H117 H 0.501788 0.386240 0.336853 0.033 Uiso 1 1 calc R U . . .
C118 C 0.4551(3) 0.37433(17) 0.40582(13) 0.0315(7) Uani 1 1 d . . . . .
H118 H 0.415984 0.338733 0.408906 0.038 Uiso 1 1 calc R U . . .
C119 C 0.6175(3) 0.48703(16) 0.31052(12) 0.0263(7) Uani 1 1 d . . . . .
C120 C 0.3922(3) 0.51231(16) 0.14813(11) 0.0260(6) Uani 1 1 d . . . . .
H120 H 0.443445 0.539364 0.129558 0.031 Uiso 1 1 calc R U . . .
C121 C 0.2723(3) 0.52909(18) 0.13555(12) 0.0306(7) Uani 1 1 d . . . . .
H121 H 0.243700 0.565998 0.108505 0.037 Uiso 1 1 calc R U . . .
C122 C 0.1967(3) 0.49171(18) 0.16269(12) 0.0307(7) Uani 1 1 d . . . . .
H122 H 0.114870 0.503087 0.155190 0.037 Uiso 1 1 calc R U . . .
C123 C 0.2412(3) 0.43647(17) 0.20165(12) 0.0263(7) Uani 1 1 d . . . . .
C124 C 0.3638(3) 0.42185(15) 0.21095(11) 0.0224(6) Uani 1 1 d . . . . .
C125 C 0.1674(3) 0.39522(18) 0.23204(13) 0.0321(7) Uani 1 1 d . . . . .
H125 H 0.084729 0.406110 0.226746 0.039 Uiso 1 1 calc R U . . .
C126 C 0.2142(3) 0.34119(18) 0.26799(13) 0.0330(8) Uani 1 1 d . . . . .
H126 H 0.164025 0.314958 0.288184 0.040 Uiso 1 1 calc R U . . .
C127 C 0.3396(3) 0.32262(16) 0.27625(12) 0.0273(7) Uani 1 1 d . . . . .
C128 C 0.4136(3) 0.36362(15) 0.24859(11) 0.0226(6) Uani 1 1 d . . . . .
C129 C 0.3912(3) 0.26403(17) 0.31037(12) 0.0319(7) Uani 1 1 d . . . . .
H129 H 0.343694 0.235451 0.329984 0.038 Uiso 1 1 calc R U . . .
C130 C 0.5111(3) 0.24811(17) 0.31533(12) 0.0306(7) Uani 1 1 d . . . . .
H130 H 0.547657 0.207897 0.337594 0.037 Uiso 1 1 calc R U . . .
C131 C 0.5786(3) 0.29244(15) 0.28686(11) 0.0244(6) Uani 1 1 d . . . . .
H131 H 0.661451 0.281680 0.291053 0.029 Uiso 1 1 calc R U . . .
C132 C 1.1429(3) 0.5091(2) 0.29056(14) 0.0377(8) Uani 1 1 d . . . . .
H132 H 1.107180 0.477950 0.314290 0.045 Uiso 1 1 calc R U . . .
C133 C 1.2661(3) 0.5005(2) 0.29042(17) 0.0474(11) Uani 1 1 d . . . . .
H133 H 1.312266 0.464611 0.313785 0.057 Uiso 1 1 calc R U . . .
C134 C 1.3181(3) 0.5446(3) 0.25620(18) 0.0519(12) Uani 1 1 d . . . . .
H134 H 1.401113 0.539366 0.255372 0.062 Uiso 1 1 calc R U . . .
C135 C 1.2491(3) 0.5973(2) 0.22241(15) 0.0410(10) Uani 1 1 d . . . . .
C136 C 1.1263(3) 0.60299(18) 0.22513(13) 0.0315(8) Uani 1 1 d . . . . .
C137 C 1.2974(4) 0.6461(3) 0.18580(17) 0.0514(12) Uani 1 1 d . . . . .
H137 H 1.380074 0.642400 0.183820 0.062 Uiso 1 1 calc R U . . .
C138 C 1.2282(4) 0.6970(2) 0.15412(16) 0.0480(11) Uani 1 1 d . . . . .
H138 H 1.262930 0.728458 0.130251 0.058 Uiso 1 1 calc R U . . .
C139 C 1.1029(3) 0.7045(2) 0.15584(14) 0.0383(9) Uani 1 1 d . . . . .
C140 C 1.0522(3) 0.65748(18) 0.19201(13) 0.0305(7) Uani 1 1 d . . . . .
C141 C 1.0289(4) 0.7575(2) 0.12494(14) 0.0426(9) Uani 1 1 d . . . . .
H141 H 1.060348 0.789687 0.100335 0.051 Uiso 1 1 calc R U . . .
C142 C 0.9107(4) 0.76296(19) 0.13023(14) 0.0422(9) Uani 1 1 d . . . . .
H142 H 0.859095 0.798869 0.109301 0.051 Uiso 1 1 calc R U . . .
C143 C 0.8662(3) 0.71480(17) 0.16703(13) 0.0338(8) Uani 1 1 d . . . . .
H143 H 0.783870 0.719381 0.170613 0.041 Uiso 1 1 calc R U . . .
O4W O 0.6456(2) 0.77149(12) 0.22229(10) 0.0381(6) Uani 1 1 d G . . . .
H4WA H 0.572587 0.766874 0.226332 0.057 Uiso 1 1 d G U . . .
H4WB H 0.649611 0.812480 0.209431 0.057 Uiso 1 1 d G U . . .
O2W O -0.0185(9) 1.0151(5) -0.4557(3) 0.062(4) Uani 0.415(10) 1 d G . P D 1
H2WA H 0.019287 1.029256 -0.481892 0.093 Uiso 0.415(10) 1 d G U P D 1
H2WB H 0.024965 0.981469 -0.435456 0.093 Uiso 0.415(10) 1 d G U P D 1
O3W O 0.4924(13) 0.5200(7) 0.0433(5) 0.097(5) Uani 0.5 1 d G . P E 1
H3WA H 0.529311 0.517367 0.017717 0.145 Uiso 0.5 1 d G U P E 1
H3WB H 0.547720 0.493863 0.067181 0.145 Uiso 0.5 1 d G U P E 1
N9 N 0.3565(3) 0.83746(16) 0.18257(12) 0.0417(7) Uani 1 1 d . . . . .
N10 N 0.4333(3) 0.72330(16) 0.25480(12) 0.0396(7) Uani 1 1 d . . . . .
C04U C 0.2760(3) 0.80588(18) 0.21036(13) 0.0337(8) Uani 1 1 d . . . . .
C144 C 0.3174(4) 0.8935(2) 0.14751(17) 0.0502(10) Uani 1 1 d . . . . .
H144 H 0.372912 0.917320 0.128907 0.060 Uiso 1 1 calc R U . . .
C145 C 0.1986(5) 0.9181(3) 0.1374(2) 0.0708(16) Uani 1 1 d . . . . .
H145 H 0.174794 0.956314 0.110682 0.085 Uiso 1 1 calc R U . . .
C146 C 0.1153(4) 0.8876(2) 0.16544(16) 0.0454(9) Uani 1 1 d . . . . .
H146 H 0.034319 0.905427 0.159628 0.055 Uiso 1 1 calc R U . . .
C147 C 0.1538(3) 0.82951(18) 0.20297(14) 0.0363(8) Uani 1 1 d . . . . .
C148 C 0.0722(4) 0.7947(2) 0.23350(14) 0.0408(9) Uani 1 1 d . . . . .
H148 H -0.009391 0.811201 0.228506 0.049 Uiso 1 1 calc R U . . .
C149 C 0.1104(4) 0.7386(2) 0.26931(14) 0.0412(9) Uani 1 1 d . . . . .
H149 H 0.055170 0.715839 0.289049 0.049 Uiso 1 1 calc R U . . .
C150 C 0.2331(4) 0.71286(19) 0.27800(13) 0.0382(9) Uani 1 1 d . . . . .
C151 C 0.3161(3) 0.74619(18) 0.24860(13) 0.0346(8) Uani 1 1 d . . . . .
C152 C 0.2749(4) 0.6554(2) 0.31527(15) 0.0473(10) Uani 1 1 d . . . . .
H152 H 0.221847 0.632107 0.336076 0.057 Uiso 1 1 calc R U . . .
C153 C 0.3938(4) 0.6327(2) 0.32155(15) 0.0463(10) Uani 1 1 d . . . . .
H153 H 0.424169 0.593787 0.346646 0.056 Uiso 1 1 calc R U . . .
C154 C 0.4686(4) 0.66853(19) 0.29003(15) 0.0440(9) Uani 1 1 d . . . . .
H154 H 0.550301 0.652271 0.294321 0.053 Uiso 1 1 calc R U . . .
O2X O -0.0733(5) 0.9662(4) -0.4512(2) 0.060(2) Uani 0.585(10) 1 d G . P D 2
H2XA H -0.013734 0.948966 -0.430791 0.089 Uiso 0.585(10) 1 d G U P D 2
H2XB H -0.049813 0.990336 -0.478364 0.089 Uiso 0.585(10) 1 d G U P D 2
O3X O 0.4437(12) 0.4880(7) 0.0493(5) 0.088(4) Uani 0.5 1 d G . P F 2
H3XA H 0.487909 0.455421 0.070185 0.131 Uiso 0.5 1 d G U P F 2
H3XB H 0.436772 0.479549 0.022609 0.131 Uiso 0.5 1 d G U P F 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
Ce1 O2 2.468(2) . ?
Ce1 O3 2.498(2) 2_575 ?
Ce1 O4 2.540(2) 2_575 ?
Ce1 O5 2.434(2) . ?
Ce1 O9 2.443(2) . ?
Ce1 O14 2.393(2) . ?
Ce1 N3 2.729(3) . ?
Ce1 N4 2.629(3) . ?
Ce1 C28 2.869(3) 2_575 ?
Ce2 O1 2.405(2) . ?
Ce2 O6 2.421(2) . ?
Ce2 O7 2.546(2) 2_574 ?
Ce2 O8 2.512(2) 2_574 ?
Ce2 O10 2.419(2) . ?
Ce2 O13 2.442(2) . ?
Ce2 N1 2.691(3) . ?
Ce2 N2 2.655(2) . ?
Ce2 C44 2.884(3) 2_574 ?
Ce3 O1W 2.504(2) . ?
Ce3 O12 2.437(2) . ?
Ce3 O15 2.494(2) . ?
Ce3 O19 2.456(2) . ?
Ce3 O21 2.447(2) . ?
Ce3 O24 2.451(2) 1_655 ?
Ce3 N7 2.756(3) . ?
Ce3 N8 2.672(3) . ?
Ce4 O11 2.436(2) . ?
Ce4 O16 2.413(2) . ?
Ce4 O17 2.500(2) 2_665 ?
Ce4 O18 2.600(2) 2_665 ?
Ce4 O20 2.384(2) . ?
Ce4 O22 2.416(2) . ?
Ce4 N5 2.685(2) . ?
Ce4 N6 2.671(2) . ?
Ce4 C73 2.917(3) 2_665 ?
S1 C20 1.825(5) . ?
S1 C21 1.784(5) . ?
S2 C36 1.821(4) . ?
S2 C37 1.811(4) . ?
S3 C80 1.809(4) . ?
S3 C81 1.813(4) . ?
S4 C64 1.833(4) . ?
S4 C65 1.773(4) . ?
S4A C64 1.618(9) . ?
S4A C65 1.902(8) . ?
S5 C95 1.826(17) 1_646 ?
S5 C96 1.722(5) . ?
S5A C95A 1.812(15) 1_646 ?
S5A C96 1.853(5) . ?
S6 C111 1.823(4) . ?
S6 C112 1.818(4) . ?
O1W H1WA 0.8862 . ?
O1W H1WB 0.8863 . ?
O1 C13 1.266(4) . ?
O2 C13 1.254(5) . ?
O3 C28 1.285(4) . ?
O4 C28 1.251(4) . ?
O5 C29 1.254(4) . ?
O6 C29 1.266(4) . ?
O7 C44 1.274(4) . ?
O8 C44 1.255(4) . ?
O9 C88 1.261(4) . ?
O10 C88 1.262(4) . ?
O11 C103 1.259(4) . ?
O12 C103 1.263(4) . ?
O13 C57 1.254(4) . ?
O14 C57 1.269(4) . ?
O15 C72 1.259(4) . ?
O16 C72 1.260(4) . ?
O17 C73 1.262(4) . ?
O18 C73 1.269(4) . ?
O19 C021 1.249(4) . ?
O20 C021 1.274(4) . ?
O21 C119 1.254(4) . ?
O22 C119 1.269(4) . ?
O23 C104 1.249(4) . ?
O24 C104 1.271(4) . ?
N1 C50 1.361(4) . ?
N1 C56 1.321(4) . ?
N2 C45 1.326(4) . ?
N2 C49 1.362(4) . ?
N3 C6 1.359(4) . ?
N3 C12 1.320(4) . ?
N4 C1 1.328(5) . ?
N4 C5 1.363(4) . ?
N5 C120 1.325(4) . ?
N5 C124 1.362(4) . ?
N6 C128 1.369(4) . ?
N6 C131 1.315(4) . ?
N7 C140 1.363(4) . ?
N7 C143 1.323(5) . ?
N8 C132 1.323(5) . ?
N8 C136 1.363(5) . ?
C95A H95A 0.9900 . ?
C95A H95B 0.9900 . ?
C95A C92 1.564(15) . ?
C1 H1 0.9500 . ?
C1 C2 1.397(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.363(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.412(6) . ?
C4 C5 1.412(5) . ?
C4 C9 1.433(6) . ?
C5 C6 1.443(5) . ?
C6 C7 1.412(5) . ?
C7 C8 1.440(5) . ?
C7 C10 1.401(6) . ?
C8 H8 0.9500 . ?
C8 C9 1.349(6) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C10 C11 1.369(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.408(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.497(5) . ?
C14 C15 1.389(5) . ?
C14 C19 1.399(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.397(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.380(6) . ?
C17 C18 1.400(5) . ?
C17 C20 1.506(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.372(5) . ?
C19 H19 0.9500 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C021 C85 1.495(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.523(5) . ?
C22 C23 1.390(5) . ?
C22 C27 1.385(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.395(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.385(5) . ?
C25 C26 1.398(5) . ?
C25 C28 1.492(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.381(5) . ?
C27 H27 0.9500 . ?
C29 C30 1.490(4) . ?
C30 C31 1.400(4) . ?
C30 C35 1.393(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.378(5) . ?
C32 H32 0.9500 . ?
C32 C33 1.392(5) . ?
C33 C34 1.391(5) . ?
C33 C36 1.508(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.390(5) . ?
C35 H35 0.9500 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.515(4) . ?
C38 C39 1.390(5) . ?
C38 C43 1.386(5) . ?
C39 H39 0.9500 . ?
C39 C40 1.380(4) . ?
C40 H40 0.9500 . ?
C40 C41 1.399(5) . ?
C41 C42 1.387(4) . ?
C41 C44 1.494(4) . ?
C42 H42 0.9500 . ?
C42 C43 1.391(4) . ?
C43 H43 0.9500 . ?
C45 H45 0.9500 . ?
C45 C46 1.399(4) . ?
C46 H46 0.9500 . ?
C46 C47 1.371(5) . ?
C47 H47 0.9500 . ?
C47 C48 1.412(5) . ?
C48 C49 1.403(4) . ?
C48 C53 1.434(5) . ?
C49 C50 1.439(4) . ?
C50 C51 1.414(4) . ?
C51 C52 1.431(5) . ?
C51 C54 1.403(5) . ?
C52 H52 0.9500 . ?
C52 C53 1.346(5) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C54 C55 1.371(5) . ?
C55 H55 0.9500 . ?
C55 C56 1.401(4) . ?
C56 H56 0.9500 . ?
C57 C58 1.499(4) . ?
C58 C59 1.386(4) . ?
C58 C63 1.397(4) . ?
C59 H59 0.9500 . ?
C59 C60 1.385(4) . ?
C60 H60 0.9500 . ?
C60 C61 1.375(5) . ?
C61 C62 1.383(6) . ?
C61 C64 1.511(5) . ?
C62 H62 0.9500 . ?
C62 C63 1.394(5) . ?
C63 H63 0.9500 . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C64 H64C 0.9900 . ?
C64 H64D 0.9900 . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65 H65C 0.9900 . ?
C65 H65D 0.9900 . ?
C65 C66 1.510(5) . ?
C66 C67 1.377(5) . ?
C66 C71 1.395(5) . ?
C67 H67 0.9500 . ?
C67 C68 1.390(5) . ?
C68 H68 0.9500 . ?
C68 C69 1.391(4) . ?
C69 C70 1.396(4) . ?
C69 C72 1.502(4) . ?
C70 H70 0.9500 . ?
C70 C71 1.382(5) . ?
C71 H71 0.9500 . ?
C73 C74 1.499(4) . ?
C74 C75 1.389(5) . ?
C74 C79 1.388(4) . ?
C75 H75 0.9500 . ?
C75 C76 1.389(4) . ?
C76 H76 0.9500 . ?
C76 C77 1.391(5) . ?
C77 C78 1.397(5) . ?
C77 C80 1.511(4) . ?
C78 H78 0.9500 . ?
C78 C79 1.390(5) . ?
C79 H79 0.9500 . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C81 C82 1.502(4) . ?
C82 C83 1.394(5) . ?
C82 C87 1.392(5) . ?
C83 H83 0.9500 . ?
C83 C84 1.382(4) . ?
C84 H84 0.9500 . ?
C84 C85 1.401(4) . ?
C85 C86 1.388(4) . ?
C86 H86 0.9500 . ?
C86 C87 1.385(5) . ?
C87 H87 0.9500 . ?
C88 C89 1.494(4) . ?
C89 C90 1.395(5) . ?
C89 C94 1.387(5) . ?
C90 H90 0.9500 . ?
C90 C91 1.381(5) . ?
C91 H91 0.9500 . ?
C91 C92 1.391(7) . ?
C92 C93 1.381(7) . ?
C92 C95 1.500(17) . ?
C93 H93 0.9500 . ?
C93 C94 1.383(5) . ?
C94 H94 0.9500 . ?
C95 H95C 0.9900 . ?
C95 H95D 0.9900 . ?
C96 H96C 0.9900 . ?
C96 H96D 0.9900 . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
C96 C97 1.512(5) . ?
C97 C98 1.389(6) . ?
C97 C102 1.393(5) . ?
C98 H98 0.9500 . ?
C98 C99 1.389(5) . ?
C99 H99 0.9500 . ?
C99 C100 1.389(5) . ?
C100 C101 1.389(5) . ?
C100 C103 1.504(4) . ?
C101 H101 0.9500 . ?
C101 C102 1.378(5) . ?
C102 H102 0.9500 . ?
C104 C105 1.512(4) . ?
C105 C106 1.390(5) . ?
C105 C110 1.399(5) . ?
C106 H106 0.9500 . ?
C106 C107 1.390(5) . ?
C107 H107 0.9500 . ?
C107 C108 1.385(5) . ?
C108 C109 1.396(5) . ?
C108 C111 1.507(5) . ?
C109 H109 0.9500 . ?
C109 C110 1.388(5) . ?
C110 H110 0.9500 . ?
C111 H11A 0.9900 . ?
C111 H11B 0.9900 . ?
C112 H11C 0.9900 . ?
C112 H11D 0.9900 . ?
C112 C113 1.522(5) . ?
C113 C114 1.388(5) . ?
C113 C118 1.396(5) . ?
C114 H114 0.9500 . ?
C114 C115 1.388(5) . ?
C115 H115 0.9500 . ?
C115 C116 1.392(4) . ?
C116 C117 1.395(4) . ?
C116 C119 1.505(4) . ?
C117 H117 0.9500 . ?
C117 C118 1.383(5) . ?
C118 H118 0.9500 . ?
C120 H120 0.9500 . ?
C120 C121 1.400(4) . ?
C121 H121 0.9500 . ?
C121 C122 1.368(5) . ?
C122 H122 0.9500 . ?
C122 C123 1.402(5) . ?
C123 C124 1.414(4) . ?
C123 C125 1.436(5) . ?
C124 C128 1.435(4) . ?
C125 H125 0.9500 . ?
C125 C126 1.348(5) . ?
C126 H126 0.9500 . ?
C126 C127 1.444(5) . ?
C127 C128 1.405(4) . ?
C127 C129 1.399(5) . ?
C129 H129 0.9500 . ?
C129 C130 1.373(5) . ?
C130 H130 0.9500 . ?
C130 C131 1.404(4) . ?
C131 H131 0.9500 . ?
C132 H132 0.9500 . ?
C132 C133 1.409(5) . ?
C133 H133 0.9500 . ?
C133 C134 1.363(7) . ?
C134 H134 0.9500 . ?
C134 C135 1.395(7) . ?
C135 C136 1.411(5) . ?
C135 C137 1.434(6) . ?
C136 C140 1.433(5) . ?
C137 H137 0.9500 . ?
C137 C138 1.349(7) . ?
C138 H138 0.9500 . ?
C138 C139 1.436(5) . ?
C139 C140 1.420(5) . ?
C139 C141 1.389(6) . ?
C141 H141 0.9500 . ?
C141 C142 1.365(6) . ?
C142 H142 0.9500 . ?
C142 C143 1.408(5) . ?
C143 H143 0.9500 . ?
O4W H4WA 0.8699 . ?
O4W H4WB 0.8700 . ?
O2W H2WA 0.8702 . ?
O2W H2WB 0.8699 . ?
O3W H3WA 0.8698 . ?
O3W H3WB 0.9296 . ?
N9 C04U 1.357(5) . ?
N9 C144 1.341(5) . ?
N10 C151 1.361(5) . ?
N10 C154 1.318(5) . ?
C04U C147 1.419(5) . ?
C04U C151 1.437(5) . ?
C144 H144 0.9500 . ?
C144 C145 1.392(6) . ?
C145 H145 0.9500 . ?
C145 C146 1.376(6) . ?
C146 H146 0.9500 . ?
C146 C147 1.403(6) . ?
C147 C148 1.434(5) . ?
C148 H148 0.9500 . ?
C148 C149 1.350(6) . ?
C149 H149 0.9500 . ?
C149 C150 1.435(6) . ?
C150 C151 1.417(5) . ?
C150 C152 1.398(6) . ?
C152 H152 0.9500 . ?
C152 C153 1.379(6) . ?
C153 H153 0.9500 . ?
C153 C154 1.399(6) . ?
C154 H154 0.9500 . ?
O2X H2XA 0.8700 . ?
O2X H2XB 0.8704 . ?
O3X H3XA 0.8702 . ?
O3X H3XB 0.8699 . ?

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
O2 Ce1 O3 76.82(8) . 2_575 ?
O2 Ce1 O4 70.11(8) . 2_575 ?
O2 Ce1 N3 136.91(9) . . ?
O2 Ce1 N4 142.57(9) . . ?
O2 Ce1 C28 68.41(9) . 2_575 ?
O3 Ce1 O4 52.07(7) 2_575 2_575 ?
O3 Ce1 N3 75.32(7) 2_575 . ?
O3 Ce1 N4 79.90(8) 2_575 . ?
O3 Ce1 C28 26.57(8) 2_575 2_575 ?
O4 Ce1 N3 114.46(8) 2_575 . ?
O4 Ce1 N4 72.47(8) 2_575 . ?
O4 Ce1 C28 25.84(8) 2_575 2_575 ?
O5 Ce1 O2 78.25(8) . . ?
O5 Ce1 O3 100.22(8) . 2_575 ?
O5 Ce1 O4 141.46(8) . 2_575 ?
O5 Ce1 O9 78.09(8) . . ?
O5 Ce1 N3 75.14(8) . . ?
O5 Ce1 N4 135.04(9) . . ?
O5 Ce1 C28 120.72(9) . 2_575 ?
O9 Ce1 O2 135.86(8) . . ?
O9 Ce1 O3 144.11(7) . 2_575 ?
O9 Ce1 O4 140.40(8) . 2_575 ?
O9 Ce1 N3 69.57(8) . . ?
O9 Ce1 N4 77.00(8) . . ?
O9 Ce1 C28 154.67(8) . 2_575 ?
O14 Ce1 O2 81.67(9) . . ?
O14 Ce1 O3 128.08(8) . 2_575 ?
O14 Ce1 O4 76.27(8) . 2_575 ?
O14 Ce1 O5 120.81(8) . . ?
O14 Ce1 O9 79.29(8) . . ?
O14 Ce1 N3 141.32(8) . . ?
O14 Ce1 N4 90.28(9) . . ?
O14 Ce1 C28 101.51(9) . 2_575 ?
N3 Ce1 C28 97.43(8) . 2_575 ?
N4 Ce1 N3 61.27(9) . . ?
N4 Ce1 C28 77.67(9) . 2_575 ?
O1 Ce2 O6 79.04(8) . . ?
O1 Ce2 O7 152.01(8) . 2_574 ?
O1 Ce2 O8 149.07(8) . 2_574 ?
O1 Ce2 O10 117.98(8) . . ?
O1 Ce2 O13 77.64(8) . . ?
O1 Ce2 N1 82.79(8) . . ?
O1 Ce2 N2 80.84(8) . . ?
O1 Ce2 C44 167.86(9) . 2_574 ?
O6 Ce2 O7 84.56(8) . 2_574 ?
O6 Ce2 O8 131.89(7) . 2_574 ?
O6 Ce2 O13 132.33(8) . . ?
O6 Ce2 N1 77.58(8) . . ?
O6 Ce2 N2 136.09(8) . . ?
O6 Ce2 C44 107.73(8) . 2_574 ?
O7 Ce2 N1 71.56(7) 2_574 . ?
O7 Ce2 N2 95.98(8) 2_574 . ?
O7 Ce2 C44 26.20(8) 2_574 2_574 ?
O8 Ce2 O7 51.67(7) 2_574 2_574 ?
O8 Ce2 N1 101.95(7) 2_574 . ?
O8 Ce2 N2 75.11(7) 2_574 . ?
O8 Ce2 C44 25.73(8) 2_574 2_574 ?
O10 Ce2 O6 74.24(7) . . ?
O10 Ce2 O7 78.30(7) . 2_574 ?
O10 Ce2 O8 77.70(7) . 2_574 ?
O10 Ce2 O13 81.04(7) . . ?
O10 Ce2 N1 140.22(8) . . ?
O10 Ce2 N2 149.00(7) . . ?
O10 Ce2 C44 73.97(8) . 2_574 ?
O13 Ce2 O7 129.42(7) . 2_574 ?
O13 Ce2 O8 79.06(7) . 2_574 ?
O13 Ce2 N1 138.50(8) . . ?
O13 Ce2 N2 79.45(8) . . ?
O13 Ce2 C44 103.50(8) . 2_574 ?
N1 Ce2 C44 88.79(8) . 2_574 ?
N2 Ce2 N1 61.40(8) . . ?
N2 Ce2 C44 87.46(8) . 2_574 ?
O1W Ce3 N7 71.53(8) . . ?
O1W Ce3 N8 100.76(8) . . ?
O12 Ce3 O1W 148.13(8) . . ?
O12 Ce3 O15 76.99(7) . . ?
O12 Ce3 O19 116.32(8) . . ?
O12 Ce3 O21 74.45(8) . . ?
O12 Ce3 O24 82.66(8) . 1_655 ?
O12 Ce3 N7 137.92(8) . . ?
O12 Ce3 N8 89.76(8) . . ?
O15 Ce3 O1W 134.82(7) . . ?
O15 Ce3 N7 66.72(7) . . ?
O15 Ce3 N8 73.08(8) . . ?
O19 Ce3 O1W 77.89(8) . . ?
O19 Ce3 O15 75.54(7) . . ?
O19 Ce3 N7 75.16(8) . . ?
O19 Ce3 N8 132.79(8) . . ?
O21 Ce3 O1W 80.89(8) . . ?
O21 Ce3 O15 128.27(7) . . ?
O21 Ce3 O19 79.82(7) . . ?
O21 Ce3 O24 78.37(8) . 1_655 ?
O21 Ce3 N7 145.89(8) . . ?
O21 Ce3 N8 147.23(8) . . ?
O24 Ce3 O1W 72.73(8) 1_655 . ?
O24 Ce3 O15 138.59(8) 1_655 . ?
O24 Ce3 O19 145.66(8) 1_655 . ?
O24 Ce3 N7 110.85(8) 1_655 . ?
O24 Ce3 N8 71.15(8) 1_655 . ?
N8 Ce3 N7 60.40(9) . . ?
O11 Ce4 O17 82.72(7) . 2_665 ?
O11 Ce4 O18 131.86(7) . 2_665 ?
O11 Ce4 N5 138.73(8) . . ?
O11 Ce4 N6 79.17(7) . . ?
O11 Ce4 C73 106.80(8) . 2_665 ?
O16 Ce4 O11 79.47(7) . . ?
O16 Ce4 O17 78.84(7) . 2_665 ?
O16 Ce4 O18 78.77(7) . 2_665 ?
O16 Ce4 O22 121.12(8) . . ?
O16 Ce4 N5 141.45(7) . . ?
O16 Ce4 N6 148.90(7) . . ?
O16 Ce4 C73 75.77(7) . 2_665 ?
O17 Ce4 O18 51.16(7) 2_665 2_665 ?
O17 Ce4 N5 97.97(7) 2_665 . ?
O17 Ce4 N6 76.27(7) 2_665 . ?
O17 Ce4 C73 25.49(8) 2_665 2_665 ?
O18 Ce4 N5 70.21(7) 2_665 . ?
O18 Ce4 N6 99.35(7) 2_665 . ?
O18 Ce4 C73 25.79(8) 2_665 2_665 ?
O20 Ce4 O11 130.34(8) . . ?
O20 Ce4 O16 75.10(7) . . ?
O20 Ce4 O17 131.31(7) . 2_665 ?
O20 Ce4 O18 83.57(7) . 2_665 ?
O20 Ce4 O22 80.38(8) . . ?
O20 Ce4 N5 79.12(8) . . ?
O20 Ce4 N6 135.89(8) . . ?
O20 Ce4 C73 107.20(8) . 2_665 ?
O22 Ce4 O11 77.41(8) . . ?
O22 Ce4 O17 147.88(8) . 2_665 ?
O22 Ce4 O18 149.51(7) . 2_665 ?
O22 Ce4 N5 81.35(7) . . ?
O22 Ce4 N6 75.39(8) . . ?
O22 Ce4 C73 163.07(8) . 2_665 ?
N5 Ce4 C73 85.22(8) . 2_665 ?
N6 Ce4 N5 61.32(8) . . ?
N6 Ce4 C73 89.14(8) . 2_665 ?
C21 S1 C20 101.2(2) . . ?
C37 S2 C36 100.91(16) . . ?
C80 S3 C81 100.94(17) . . ?
C65 S4 C64 102.65(19) . . ?
C64 S4A C65 106.0(4) . . ?
C96 S5 C95 103.1(5) . 1_646 ?
C95A S5A C96 99.6(5) 1_646 . ?
C112 S6 C111 101.13(18) . . ?
Ce3 O1W H1WA 110.2 . . ?
Ce3 O1W H1WB 110.1 . . ?
H1WA O1W H1WB 108.7 . . ?
C13 O1 Ce2 163.3(2) . . ?
C13 O2 Ce1 118.3(2) . . ?
C28 O3 Ce1 92.99(18) . 2_575 ?
C28 O4 Ce1 91.89(19) . 2_575 ?
C29 O5 Ce1 128.7(2) . . ?
C29 O6 Ce2 150.2(2) . . ?
C44 O7 Ce2 91.91(18) . 2_574 ?
C44 O8 Ce2 93.93(18) . 2_574 ?
C88 O9 Ce1 140.2(2) . . ?
C88 O10 Ce2 124.64(19) . . ?
C103 O11 Ce4 121.3(2) . . ?
C103 O12 Ce3 169.9(2) . . ?
C57 O13 Ce2 121.8(2) . . ?
C57 O14 Ce1 166.6(2) . . ?
C72 O15 Ce3 140.75(19) . . ?
C72 O16 Ce4 124.82(18) . . ?
C73 O17 Ce4 96.06(18) . 2_665 ?
C73 O18 Ce4 91.17(17) . 2_665 ?
C021 O19 Ce3 129.8(2) . . ?
C021 O20 Ce4 154.2(2) . . ?
C119 O21 Ce3 129.7(2) . . ?
C119 O22 Ce4 150.6(2) . . ?
C104 O24 Ce3 135.0(2) . 1_455 ?
C50 N1 Ce2 120.1(2) . . ?
C56 N1 Ce2 121.7(2) . . ?
C56 N1 C50 118.1(3) . . ?
C45 N2 Ce2 120.6(2) . . ?
C45 N2 C49 117.9(3) . . ?
C49 N2 Ce2 121.2(2) . . ?
C6 N3 Ce1 118.9(2) . . ?
C12 N3 Ce1 122.8(2) . . ?
C12 N3 C6 117.8(3) . . ?
C1 N4 Ce1 118.9(2) . . ?
C1 N4 C5 118.6(3) . . ?
C5 N4 Ce1 122.4(2) . . ?
C120 N5 Ce4 121.4(2) . . ?
C120 N5 C124 118.1(3) . . ?
C124 N5 Ce4 120.6(2) . . ?
C128 N6 Ce4 120.5(2) . . ?
C131 N6 Ce4 121.0(2) . . ?
C131 N6 C128 118.3(3) . . ?
C140 N7 Ce3 119.3(2) . . ?
C143 N7 Ce3 122.0(2) . . ?
C143 N7 C140 118.4(3) . . ?
C132 N8 Ce3 118.8(3) . . ?
C132 N8 C136 118.4(3) . . ?
C136 N8 Ce3 122.7(2) . . ?
S5A C95A H95A 108.0 1_464 . ?
S5A C95A H95B 108.0 1_464 . ?
H95A C95A H95B 107.3 . . ?
C92 C95A S5A 117.0(9) . 1_464 ?
C92 C95A H95A 108.0 . . ?
C92 C95A H95B 108.0 . . ?
N4 C1 H1 118.5 . . ?
N4 C1 C2 122.9(4) . . ?
C2 C1 H1 118.5 . . ?
C1 C2 H2 120.3 . . ?
C3 C2 C1 119.4(4) . . ?
C3 C2 H2 120.3 . . ?
C2 C3 H3 120.2 . . ?
C2 C3 C4 119.7(4) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 C5 117.5(4) . . ?
C3 C4 C9 123.0(4) . . ?
C5 C4 C9 119.5(4) . . ?
N4 C5 C4 122.0(3) . . ?
N4 C5 C6 118.3(3) . . ?
C4 C5 C6 119.7(3) . . ?
N3 C6 C5 118.2(3) . . ?
N3 C6 C7 122.7(3) . . ?
C7 C6 C5 119.1(3) . . ?
C6 C7 C8 119.6(4) . . ?
C10 C7 C6 117.6(3) . . ?
C10 C7 C8 122.8(4) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 C7 121.0(4) . . ?
C9 C8 H8 119.5 . . ?
C4 C9 H9 119.4 . . ?
C8 C9 C4 121.1(4) . . ?
C8 C9 H9 119.4 . . ?
C7 C10 H10 120.2 . . ?
C11 C10 C7 119.7(3) . . ?
C11 C10 H10 120.2 . . ?
C10 C11 H11 120.6 . . ?
C10 C11 C12 118.7(4) . . ?
C12 C11 H11 120.6 . . ?
N3 C12 C11 123.6(3) . . ?
N3 C12 H12 118.2 . . ?
C11 C12 H12 118.2 . . ?
O1 C13 C14 118.0(3) . . ?
O2 C13 O1 123.7(3) . . ?
O2 C13 C14 118.2(3) . . ?
C15 C14 C13 120.7(3) . . ?
C15 C14 C19 119.0(3) . . ?
C19 C14 C13 120.3(3) . . ?
C14 C15 H15 120.0 . . ?
C14 C15 C16 119.9(4) . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 119.6 . . ?
C17 C16 C15 120.9(3) . . ?
C17 C16 H16 119.6 . . ?
C16 C17 C18 118.9(3) . . ?
C16 C17 C20 122.2(3) . . ?
C18 C17 C20 118.9(4) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 C17 120.5(4) . . ?
C19 C18 H18 119.7 . . ?
C14 C19 H19 119.7 . . ?
C18 C19 C14 120.7(3) . . ?
C18 C19 H19 119.7 . . ?
S1 C20 H20A 109.3 . . ?
S1 C20 H20B 109.3 . . ?
C17 C20 S1 111.6(3) . . ?
C17 C20 H20A 109.3 . . ?
C17 C20 H20B 109.3 . . ?
H20A C20 H20B 108.0 . . ?
O19 C021 O20 124.6(3) . . ?
O19 C021 C85 119.5(3) . . ?
O20 C021 C85 116.0(3) . . ?
S1 C21 H21A 108.2 . . ?
S1 C21 H21B 108.2 . . ?
H21A C21 H21B 107.3 . . ?
C22 C21 S1 116.4(3) . . ?
C22 C21 H21A 108.2 . . ?
C22 C21 H21B 108.2 . . ?
C23 C22 C21 122.2(4) . . ?
C27 C22 C21 118.9(3) . . ?
C27 C22 C23 118.8(3) . . ?
C22 C23 H23 119.6 . . ?
C22 C23 C24 120.9(3) . . ?
C24 C23 H23 119.6 . . ?
C23 C24 H24 120.1 . . ?
C25 C24 C23 119.8(3) . . ?
C25 C24 H24 120.1 . . ?
C24 C25 C26 119.3(3) . . ?
C24 C25 C28 120.9(3) . . ?
C26 C25 C28 119.7(3) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 C25 120.3(4) . . ?
C27 C26 H26 119.9 . . ?
C22 C27 H27 119.6 . . ?
C26 C27 C22 120.9(4) . . ?
C26 C27 H27 119.6 . . ?
O3 C28 Ce1 60.43(16) . 2_575 ?
O3 C28 C25 119.6(3) . . ?
O4 C28 Ce1 62.26(17) . 2_575 ?
O4 C28 O3 121.4(3) . . ?
O4 C28 C25 119.0(3) . . ?
C25 C28 Ce1 166.3(2) . 2_575 ?
O5 C29 O6 124.5(3) . . ?
O5 C29 C30 118.3(3) . . ?
O6 C29 C30 117.2(3) . . ?
C31 C30 C29 120.0(3) . . ?
C35 C30 C29 120.9(3) . . ?
C35 C30 C31 119.1(3) . . ?
C30 C31 H31 119.8 . . ?
C32 C31 C30 120.4(3) . . ?
C32 C31 H31 119.8 . . ?
C31 C32 H32 119.6 . . ?
C31 C32 C33 120.8(3) . . ?
C33 C32 H32 119.6 . . ?
C32 C33 C36 120.9(3) . . ?
C34 C33 C32 118.8(3) . . ?
C34 C33 C36 120.2(3) . . ?
C33 C34 H34 119.6 . . ?
C35 C34 C33 120.9(3) . . ?
C35 C34 H34 119.6 . . ?
C30 C35 H35 120.0 . . ?
C34 C35 C30 120.0(3) . . ?
C34 C35 H35 120.0 . . ?
S2 C36 H36A 109.1 . . ?
S2 C36 H36B 109.1 . . ?
C33 C36 S2 112.6(2) . . ?
C33 C36 H36A 109.1 . . ?
C33 C36 H36B 109.1 . . ?
H36A C36 H36B 107.8 . . ?
S2 C37 H37A 108.3 . . ?
S2 C37 H37B 108.3 . . ?
H37A C37 H37B 107.4 . . ?
C38 C37 S2 115.9(2) . . ?
C38 C37 H37A 108.3 . . ?
C38 C37 H37B 108.3 . . ?
C39 C38 C37 122.6(3) . . ?
C43 C38 C37 118.5(3) . . ?
C43 C38 C39 118.9(3) . . ?
C38 C39 H39 119.5 . . ?
C40 C39 C38 121.1(3) . . ?
C40 C39 H39 119.5 . . ?
C39 C40 H40 120.1 . . ?
C39 C40 C41 119.9(3) . . ?
C41 C40 H40 120.1 . . ?
C40 C41 C44 120.1(3) . . ?
C42 C41 C40 119.4(3) . . ?
C42 C41 C44 120.4(3) . . ?
C41 C42 H42 120.0 . . ?
C41 C42 C43 120.1(3) . . ?
C43 C42 H42 120.0 . . ?
C38 C43 C42 120.7(3) . . ?
C38 C43 H43 119.6 . . ?
C42 C43 H43 119.6 . . ?
O7 C44 Ce2 61.90(15) . 2_574 ?
O7 C44 C41 119.1(3) . . ?
O8 C44 Ce2 60.34(15) . 2_574 ?
O8 C44 O7 121.3(3) . . ?
O8 C44 C41 119.6(3) . . ?
C41 C44 Ce2 168.4(2) . 2_574 ?
N2 C45 H45 118.1 . . ?
N2 C45 C46 123.7(3) . . ?
C46 C45 H45 118.1 . . ?
C45 C46 H46 120.7 . . ?
C47 C46 C45 118.7(3) . . ?
C47 C46 H46 120.7 . . ?
C46 C47 H47 120.3 . . ?
C46 C47 C48 119.4(3) . . ?
C48 C47 H47 120.3 . . ?
C47 C48 C53 122.2(3) . . ?
C49 C48 C47 117.9(3) . . ?
C49 C48 C53 120.0(3) . . ?
N2 C49 C48 122.4(3) . . ?
N2 C49 C50 118.3(3) . . ?
C48 C49 C50 119.3(3) . . ?
N1 C50 C49 118.3(3) . . ?
N1 C50 C51 122.5(3) . . ?
C51 C50 C49 119.2(3) . . ?
C50 C51 C52 119.7(3) . . ?
C54 C51 C50 117.4(3) . . ?
C54 C51 C52 122.9(3) . . ?
C51 C52 H52 119.5 . . ?
C53 C52 C51 120.9(3) . . ?
C53 C52 H52 119.5 . . ?
C48 C53 H53 119.6 . . ?
C52 C53 C48 120.8(3) . . ?
C52 C53 H53 119.6 . . ?
C51 C54 H54 120.2 . . ?
C55 C54 C51 119.6(3) . . ?
C55 C54 H54 120.2 . . ?
C54 C55 H55 120.5 . . ?
C54 C55 C56 119.0(3) . . ?
C56 C55 H55 120.5 . . ?
N1 C56 C55 123.3(3) . . ?
N1 C56 H56 118.3 . . ?
C55 C56 H56 118.3 . . ?
O13 C57 O14 123.7(3) . . ?
O13 C57 C58 117.9(3) . . ?
O14 C57 C58 118.4(3) . . ?
C59 C58 C57 119.2(3) . . ?
C59 C58 C63 119.4(3) . . ?
C63 C58 C57 121.5(3) . . ?
C58 C59 H59 119.7 . . ?
C60 C59 C58 120.7(3) . . ?
C60 C59 H59 119.7 . . ?
C59 C60 H60 119.7 . . ?
C61 C60 C59 120.7(3) . . ?
C61 C60 H60 119.7 . . ?
C60 C61 C62 118.7(3) . . ?
C60 C61 C64 121.6(4) . . ?
C62 C61 C64 119.6(3) . . ?
C61 C62 H62 119.1 . . ?
C61 C62 C63 121.8(3) . . ?
C63 C62 H62 119.1 . . ?
C58 C63 H63 120.7 . . ?
C62 C63 C58 118.7(3) . . ?
C62 C63 H63 120.7 . . ?
S4 C64 H64A 110.6 . . ?
S4 C64 H64B 110.6 . . ?
S4A C64 H64C 106.8 . . ?
S4A C64 H64D 106.8 . . ?
C61 C64 S4 105.7(3) . . ?
C61 C64 S4A 122.3(4) . . ?
C61 C64 H64A 110.6 . . ?
C61 C64 H64B 110.6 . . ?
C61 C64 H64C 106.8 . . ?
C61 C64 H64D 106.8 . . ?
H64A C64 H64B 108.7 . . ?
H64C C64 H64D 106.6 . . ?
S4 C65 H65A 108.6 . . ?
S4 C65 H65B 108.6 . . ?
S4A C65 H65C 108.6 . . ?
S4A C65 H65D 108.6 . . ?
H65A C65 H65B 107.6 . . ?
H65C C65 H65D 107.6 . . ?
C66 C65 S4 114.6(3) . . ?
C66 C65 S4A 114.5(3) . . ?
C66 C65 H65A 108.6 . . ?
C66 C65 H65B 108.6 . . ?
C66 C65 H65C 108.6 . . ?
C66 C65 H65D 108.6 . . ?
C67 C66 C65 120.2(3) . . ?
C67 C66 C71 118.5(3) . . ?
C71 C66 C65 121.2(3) . . ?
C66 C67 H67 119.4 . . ?
C66 C67 C68 121.2(3) . . ?
C68 C67 H67 119.4 . . ?
C67 C68 H68 120.0 . . ?
C67 C68 C69 120.1(3) . . ?
C69 C68 H68 120.0 . . ?
C68 C69 C70 119.0(3) . . ?
C68 C69 C72 119.5(3) . . ?
C70 C69 C72 121.4(3) . . ?
C69 C70 H70 120.0 . . ?
C71 C70 C69 120.0(3) . . ?
C71 C70 H70 120.0 . . ?
C66 C71 H71 119.5 . . ?
C70 C71 C66 121.1(3) . . ?
C70 C71 H71 119.5 . . ?
O15 C72 O16 124.6(3) . . ?
O15 C72 C69 117.9(3) . . ?
O16 C72 C69 117.6(3) . . ?
O17 C73 Ce4 58.45(15) . 2_665 ?
O17 C73 O18 121.1(3) . . ?
O17 C73 C74 119.3(3) . . ?
O18 C73 Ce4 63.04(15) . 2_665 ?
O18 C73 C74 119.7(3) . . ?
C74 C73 Ce4 171.6(2) . 2_665 ?
C75 C74 C73 119.7(3) . . ?
C79 C74 C73 120.9(3) . . ?
C79 C74 C75 119.3(3) . . ?
C74 C75 H75 119.9 . . ?
C76 C75 C74 120.2(3) . . ?
C76 C75 H75 119.9 . . ?
C75 C76 H76 119.5 . . ?
C75 C76 C77 120.9(3) . . ?
C77 C76 H76 119.5 . . ?
C76 C77 C78 118.5(3) . . ?
C76 C77 C80 122.3(3) . . ?
C78 C77 C80 119.2(3) . . ?
C77 C78 H78 119.7 . . ?
C79 C78 C77 120.5(3) . . ?
C79 C78 H78 119.7 . . ?
C74 C79 C78 120.5(3) . . ?
C74 C79 H79 119.8 . . ?
C78 C79 H79 119.8 . . ?
S3 C80 H80A 108.2 . . ?
S3 C80 H80B 108.2 . . ?
C77 C80 S3 116.3(3) . . ?
C77 C80 H80A 108.2 . . ?
C77 C80 H80B 108.2 . . ?
H80A C80 H80B 107.4 . . ?
S3 C81 H81A 108.8 . . ?
S3 C81 H81B 108.8 . . ?
H81A C81 H81B 107.7 . . ?
C82 C81 S3 114.0(2) . . ?
C82 C81 H81A 108.8 . . ?
C82 C81 H81B 108.8 . . ?
C83 C82 C81 120.6(3) . . ?
C87 C82 C81 120.5(3) . . ?
C87 C82 C83 118.8(3) . . ?
C82 C83 H83 119.6 . . ?
C84 C83 C82 120.9(3) . . ?
C84 C83 H83 119.6 . . ?
C83 C84 H84 120.1 . . ?
C83 C84 C85 119.8(3) . . ?
C85 C84 H84 120.1 . . ?
C84 C85 C021 120.1(3) . . ?
C86 C85 C021 120.4(3) . . ?
C86 C85 C84 119.5(3) . . ?
C85 C86 H86 119.9 . . ?
C87 C86 C85 120.2(3) . . ?
C87 C86 H86 119.9 . . ?
C82 C87 H87 119.7 . . ?
C86 C87 C82 120.7(3) . . ?
C86 C87 H87 119.7 . . ?
O9 C88 O10 124.1(3) . . ?
O9 C88 C89 117.6(3) . . ?
O10 C88 C89 118.3(3) . . ?
C90 C89 C88 121.1(3) . . ?
C94 C89 C88 119.9(3) . . ?
C94 C89 C90 119.0(3) . . ?
C89 C90 H90 120.0 . . ?
C91 C90 C89 119.9(4) . . ?
C91 C90 H90 120.0 . . ?
C90 C91 H91 119.5 . . ?
C90 C91 C92 120.9(4) . . ?
C92 C91 H91 119.5 . . ?
C91 C92 C95A 131.2(6) . . ?
C91 C92 C95 109.8(6) . . ?
C93 C92 C95A 109.9(6) . . ?
C93 C92 C91 118.9(4) . . ?
C93 C92 C95 131.3(6) . . ?
C92 C93 H93 119.7 . . ?
C92 C93 C94 120.5(4) . . ?
C94 C93 H93 119.7 . . ?
C89 C94 H94 119.7 . . ?
C93 C94 C89 120.6(4) . . ?
C93 C94 H94 119.7 . . ?
S5 C95 H95C 108.0 1_464 . ?
S5 C95 H95D 108.0 1_464 . ?
C92 C95 S5 117.0(10) . 1_464 ?
C92 C95 H95C 108.0 . . ?
C92 C95 H95D 108.0 . . ?
H95C C95 H95D 107.3 . . ?
S5 C96 H96C 109.0 . . ?
S5 C96 H96D 109.0 . . ?
S5A C96 H96A 109.8 . . ?
S5A C96 H96B 109.8 . . ?
H96C C96 H96D 107.8 . . ?
H96A C96 H96B 108.2 . . ?
C97 C96 S5 112.8(3) . . ?
C97 C96 S5A 109.6(3) . . ?
C97 C96 H96C 109.0 . . ?
C97 C96 H96D 109.0 . . ?
C97 C96 H96A 109.8 . . ?
C97 C96 H96B 109.8 . . ?
C98 C97 C96 120.8(4) . . ?
C98 C97 C102 118.8(3) . . ?
C102 C97 C96 120.4(4) . . ?
C97 C98 H98 119.7 . . ?
C99 C98 C97 120.7(3) . . ?
C99 C98 H98 119.7 . . ?
C98 C99 H99 120.0 . . ?
C98 C99 C100 120.1(3) . . ?
C100 C99 H99 120.0 . . ?
C99 C100 C103 121.1(3) . . ?
C101 C100 C99 119.2(3) . . ?
C101 C100 C103 119.7(3) . . ?
C100 C101 H101 119.7 . . ?
C102 C101 C100 120.7(3) . . ?
C102 C101 H101 119.7 . . ?
C97 C102 H102 119.8 . . ?
C101 C102 C97 120.5(3) . . ?
C101 C102 H102 119.8 . . ?
O11 C103 O12 124.1(3) . . ?
O11 C103 C100 117.2(3) . . ?
O12 C103 C100 118.7(3) . . ?
O23 C104 O24 125.0(3) . . ?
O23 C104 C105 118.2(3) . . ?
O24 C104 C105 116.8(3) . . ?
C106 C105 C104 120.6(3) . . ?
C106 C105 C110 118.1(3) . . ?
C110 C105 C104 121.3(3) . . ?
C105 C106 H106 119.7 . . ?
C105 C106 C107 120.6(3) . . ?
C107 C106 H106 119.7 . . ?
C106 C107 H107 119.4 . . ?
C108 C107 C106 121.2(3) . . ?
C108 C107 H107 119.4 . . ?
C107 C108 C109 118.5(3) . . ?
C107 C108 C111 119.9(3) . . ?
C109 C108 C111 121.5(3) . . ?
C108 C109 H109 119.8 . . ?
C110 C109 C108 120.4(3) . . ?
C110 C109 H109 119.8 . . ?
C105 C110 H110 119.5 . . ?
C109 C110 C105 121.1(3) . . ?
C109 C110 H110 119.5 . . ?
S6 C111 H11A 108.6 . . ?
S6 C111 H11B 108.6 . . ?
C108 C111 S6 114.5(2) . . ?
C108 C111 H11A 108.6 . . ?
C108 C111 H11B 108.6 . . ?
H11A C111 H11B 107.6 . . ?
S6 C112 H11C 108.2 . . ?
S6 C112 H11D 108.2 . . ?
H11C C112 H11D 107.3 . . ?
C113 C112 S6 116.4(3) . . ?
C113 C112 H11C 108.2 . . ?
C113 C112 H11D 108.2 . . ?
C114 C113 C112 123.3(3) . . ?
C114 C113 C118 118.7(3) . . ?
C118 C113 C112 117.9(3) . . ?
C113 C114 H114 119.8 . . ?
C113 C114 C115 120.3(3) . . ?
C115 C114 H114 119.8 . . ?
C114 C115 H115 119.4 . . ?
C114 C115 C116 121.2(3) . . ?
C116 C115 H115 119.4 . . ?
C115 C116 C117 118.3(3) . . ?
C115 C116 C119 120.6(3) . . ?
C117 C116 C119 121.1(3) . . ?
C116 C117 H117 119.7 . . ?
C118 C117 C116 120.7(3) . . ?
C118 C117 H117 119.7 . . ?
C113 C118 H118 119.6 . . ?
C117 C118 C113 120.8(3) . . ?
C117 C118 H118 119.6 . . ?
O21 C119 O22 125.1(3) . . ?
O21 C119 C116 117.8(3) . . ?
O22 C119 C116 117.1(3) . . ?
N5 C120 H120 118.4 . . ?
N5 C120 C121 123.2(3) . . ?
C121 C120 H120 118.4 . . ?
C120 C121 H121 120.4 . . ?
C122 C121 C120 119.2(3) . . ?
C122 C121 H121 120.4 . . ?
C121 C122 H122 120.3 . . ?
C121 C122 C123 119.4(3) . . ?
C123 C122 H122 120.3 . . ?
C122 C123 C124 117.7(3) . . ?
C122 C123 C125 122.6(3) . . ?
C124 C123 C125 119.6(3) . . ?
N5 C124 C123 122.3(3) . . ?
N5 C124 C128 118.2(3) . . ?
C123 C124 C128 119.5(3) . . ?
C123 C125 H125 119.7 . . ?
C126 C125 C123 120.6(3) . . ?
C126 C125 H125 119.7 . . ?
C125 C126 H126 119.5 . . ?
C125 C126 C127 121.0(3) . . ?
C127 C126 H126 119.5 . . ?
C128 C127 C126 119.6(3) . . ?
C129 C127 C126 122.4(3) . . ?
C129 C127 C128 118.1(3) . . ?
N6 C128 C124 118.5(3) . . ?
N6 C128 C127 122.0(3) . . ?
C127 C128 C124 119.5(3) . . ?
C127 C129 H129 120.2 . . ?
C130 C129 C127 119.6(3) . . ?
C130 C129 H129 120.2 . . ?
C129 C130 H130 120.7 . . ?
C129 C130 C131 118.7(3) . . ?
C131 C130 H130 120.7 . . ?
N6 C131 C130 123.4(3) . . ?
N6 C131 H131 118.3 . . ?
C130 C131 H131 118.3 . . ?
N8 C132 H132 118.5 . . ?
N8 C132 C133 122.9(4) . . ?
C133 C132 H132 118.5 . . ?
C132 C133 H133 120.5 . . ?
C134 C133 C132 118.9(4) . . ?
C134 C133 H133 120.5 . . ?
C133 C134 H134 120.1 . . ?
C133 C134 C135 119.8(4) . . ?
C135 C134 H134 120.1 . . ?
C134 C135 C136 118.0(4) . . ?
C134 C135 C137 123.0(4) . . ?
C136 C135 C137 119.0(4) . . ?
N8 C136 C135 122.0(4) . . ?
N8 C136 C140 118.2(3) . . ?
C135 C136 C140 119.8(4) . . ?
C135 C137 H137 119.2 . . ?
C138 C137 C135 121.5(4) . . ?
C138 C137 H137 119.2 . . ?
C137 C138 H138 119.4 . . ?
C137 C138 C139 121.1(4) . . ?
C139 C138 H138 119.4 . . ?
C140 C139 C138 118.8(4) . . ?
C141 C139 C138 122.7(4) . . ?
C141 C139 C140 118.4(3) . . ?
N7 C140 C136 118.7(3) . . ?
N7 C140 C139 121.6(4) . . ?
C139 C140 C136 119.7(3) . . ?
C139 C141 H141 120.3 . . ?
C142 C141 C139 119.4(3) . . ?
C142 C141 H141 120.3 . . ?
C141 C142 H142 120.3 . . ?
C141 C142 C143 119.3(4) . . ?
C143 C142 H142 120.3 . . ?
N7 C143 C142 122.9(4) . . ?
N7 C143 H143 118.6 . . ?
C142 C143 H143 118.6 . . ?
H4WA O4W H4WB 109.5 . . ?
H2WA O2W H2WB 109.5 . . ?
H3WA O3W H3WB 100.0 . . ?
C144 N9 C04U 117.8(4) . . ?
C154 N10 C151 117.6(4) . . ?
N9 C04U C147 122.4(4) . . ?
N9 C04U C151 118.7(3) . . ?
C147 C04U C151 118.8(3) . . ?
N9 C144 H144 118.8 . . ?
N9 C144 C145 122.5(4) . . ?
C145 C144 H144 118.8 . . ?
C144 C145 H145 119.6 . . ?
C146 C145 C144 120.8(5) . . ?
C146 C145 H145 119.6 . . ?
C145 C146 H146 121.1 . . ?
C145 C146 C147 117.8(4) . . ?
C147 C146 H146 121.1 . . ?
C04U C147 C148 120.4(4) . . ?
C146 C147 C04U 118.5(3) . . ?
C146 C147 C148 121.0(4) . . ?
C147 C148 H148 119.8 . . ?
C149 C148 C147 120.5(4) . . ?
C149 C148 H148 119.8 . . ?
C148 C149 H149 119.5 . . ?
C148 C149 C150 121.0(4) . . ?
C150 C149 H149 119.5 . . ?
C151 C150 C149 120.0(4) . . ?
C152 C150 C149 122.1(4) . . ?
C152 C150 C151 118.0(4) . . ?
N10 C151 C04U 118.4(3) . . ?
N10 C151 C150 122.3(4) . . ?
C150 C151 C04U 119.3(3) . . ?
C150 C152 H152 120.3 . . ?
C153 C152 C150 119.4(4) . . ?
C153 C152 H152 120.3 . . ?
C152 C153 H153 120.8 . . ?
C152 C153 C154 118.4(4) . . ?
C154 C153 H153 120.8 . . ?
N10 C154 C153 124.4(4) . . ?
N10 C154 H154 117.8 . . ?
C153 C154 H154 117.8 . . ?
H2XA O2X H2XB 109.5 . . ?
H3XA O3X H3XB 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
Ce1 O2 C13 O1 -29.0(4) . . . . ?
Ce1 O2 C13 C14 151.8(2) . . . . ?
Ce1 O3 C28 O4 -13.3(3) 2_575 . . . ?
Ce1 O3 C28 C25 164.2(3) 2_575 . . . ?
Ce1 O4 C28 O3 13.0(3) 2_575 . . . ?
Ce1 O4 C28 C25 -164.4(3) 2_575 . . . ?
Ce1 O5 C29 O6 27.0(5) . . . . ?
Ce1 O5 C29 C30 -153.3(2) . . . . ?
Ce1 O9 C88 O10 -38.4(5) . . . . ?
Ce1 O9 C88 C89 143.1(2) . . . . ?
Ce1 O14 C57 O13 24.6(11) . . . . ?
Ce1 O14 C57 C58 -156.2(8) . . . . ?
Ce1 N3 C6 C5 -8.7(4) . . . . ?
Ce1 N3 C6 C7 171.7(2) . . . . ?
Ce1 N3 C12 C11 -171.8(2) . . . . ?
Ce1 N4 C1 C2 173.7(3) . . . . ?
Ce1 N4 C5 C4 -173.3(2) . . . . ?
Ce1 N4 C5 C6 7.1(4) . . . . ?
Ce2 O1 C13 O2 52.6(10) . . . . ?
Ce2 O1 C13 C14 -128.2(8) . . . . ?
Ce2 O6 C29 O5 16.5(6) . . . . ?
Ce2 O6 C29 C30 -163.2(3) . . . . ?
Ce2 O7 C44 O8 -11.2(3) 2_574 . . . ?
Ce2 O7 C44 C41 166.9(2) 2_574 . . . ?
Ce2 O8 C44 O7 11.3(3) 2_574 . . . ?
Ce2 O8 C44 C41 -166.7(2) 2_574 . . . ?
Ce2 O10 C88 O9 66.5(4) . . . . ?
Ce2 O10 C88 C89 -115.0(3) . . . . ?
Ce2 O13 C57 O14 -1.7(4) . . . . ?
Ce2 O13 C57 C58 179.14(18) . . . . ?
Ce2 N1 C50 C49 -4.7(4) . . . . ?
Ce2 N1 C50 C51 176.7(2) . . . . ?
Ce2 N1 C56 C55 -177.6(3) . . . . ?
Ce2 N2 C45 C46 172.0(2) . . . . ?
Ce2 N2 C49 C48 -171.7(2) . . . . ?
Ce2 N2 C49 C50 8.8(4) . . . . ?
Ce3 O12 C103 O11 27.0(14) . . . . ?
Ce3 O12 C103 C100 -153.9(10) . . . . ?
Ce3 O15 C72 O16 -36.0(5) . . . . ?
Ce3 O15 C72 C69 145.3(2) . . . . ?
Ce3 O19 C021 O20 27.1(4) . . . . ?
Ce3 O19 C021 C85 -153.4(2) . . . . ?
Ce3 O21 C119 O22 -32.8(5) . . . . ?
Ce3 O21 C119 C116 148.8(2) . . . . ?
Ce3 O24 C104 O23 21.0(5) 1_455 . . . ?
Ce3 O24 C104 C105 -158.4(2) 1_455 . . . ?
Ce3 N7 C140 C136 -8.3(4) . . . . ?
Ce3 N7 C140 C139 173.1(2) . . . . ?
Ce3 N7 C143 C142 -172.5(3) . . . . ?
Ce3 N8 C132 C133 176.1(3) . . . . ?
Ce3 N8 C136 C135 -175.3(2) . . . . ?
Ce3 N8 C136 C140 5.9(4) . . . . ?
Ce4 O11 C103 O12 1.7(4) . . . . ?
Ce4 O11 C103 C100 -177.47(18) . . . . ?
Ce4 O16 C72 O15 70.2(4) . . . . ?
Ce4 O16 C72 C69 -111.1(3) . . . . ?
Ce4 O17 C73 O18 7.8(3) 2_665 . . . ?
Ce4 O17 C73 C74 -170.6(2) 2_665 . . . ?
Ce4 O18 C73 O17 -7.5(3) 2_665 . . . ?
Ce4 O18 C73 C74 171.0(2) 2_665 . . . ?
Ce4 O20 C021 O19 13.3(7) . . . . ?
Ce4 O20 C021 C85 -166.2(3) . . . . ?
Ce4 O22 C119 O21 48.6(6) . . . . ?
Ce4 O22 C119 C116 -133.0(4) . . . . ?
Ce4 N5 C120 C121 -178.2(2) . . . . ?
Ce4 N5 C124 C123 176.1(2) . . . . ?
Ce4 N5 C124 C128 -5.3(3) . . . . ?
Ce4 N6 C128 C124 10.3(3) . . . . ?
Ce4 N6 C128 C127 -173.3(2) . . . . ?
Ce4 N6 C131 C130 174.5(2) . . . . ?
S1 C21 C22 C23 -17.8(5) . . . . ?
S1 C21 C22 C27 164.1(3) . . . . ?
S2 C37 C38 C39 -35.5(4) . . . . ?
S2 C37 C38 C43 143.4(3) . . . . ?
S3 C81 C82 C83 -69.1(4) . . . . ?
S3 C81 C82 C87 108.8(3) . . . . ?
S4 C65 C66 C67 104.9(4) . . . . ?
S4 C65 C66 C71 -75.4(4) . . . . ?
S4A C65 C66 C67 42.6(6) . . . . ?
S4A C65 C66 C71 -137.7(4) . . . . ?
S5 C96 C97 C98 -57.5(5) . . . . ?
S5 C96 C97 C102 121.5(4) . . . . ?
S5A C95A C92 C91 -120.1(7) 1_464 . . . ?
S5A C95A C92 C93 61.3(10) 1_464 . . . ?
S5A C96 C97 C98 -139.4(4) . . . . ?
S5A C96 C97 C102 39.6(5) . . . . ?
S6 C112 C113 C114 10.8(5) . . . . ?
S6 C112 C113 C118 -172.5(3) . . . . ?
O1 C13 C14 C15 -172.2(3) . . . . ?
O1 C13 C14 C19 6.7(5) . . . . ?
O2 C13 C14 C15 7.1(5) . . . . ?
O2 C13 C14 C19 -174.0(3) . . . . ?
O5 C29 C30 C31 -17.6(4) . . . . ?
O5 C29 C30 C35 163.2(3) . . . . ?
O6 C29 C30 C31 162.2(3) . . . . ?
O6 C29 C30 C35 -17.0(4) . . . . ?
O9 C88 C89 C90 4.2(5) . . . . ?
O9 C88 C89 C94 -174.7(3) . . . . ?
O10 C88 C89 C90 -174.4(3) . . . . ?
O10 C88 C89 C94 6.7(5) . . . . ?
O13 C57 C58 C59 22.2(4) . . . . ?
O13 C57 C58 C63 -156.8(3) . . . . ?
O14 C57 C58 C59 -157.0(3) . . . . ?
O14 C57 C58 C63 23.9(4) . . . . ?
O17 C73 C74 C75 -12.0(4) . . . . ?
O17 C73 C74 C79 169.9(3) . . . . ?
O18 C73 C74 C75 169.6(3) . . . . ?
O18 C73 C74 C79 -8.6(4) . . . . ?
O19 C021 C85 C84 -24.1(4) . . . . ?
O19 C021 C85 C86 158.5(3) . . . . ?
O20 C021 C85 C84 155.5(3) . . . . ?
O20 C021 C85 C86 -22.0(4) . . . . ?
O23 C104 C105 C106 159.9(3) . . . . ?
O23 C104 C105 C110 -19.3(5) . . . . ?
O24 C104 C105 C106 -20.6(4) . . . . ?
O24 C104 C105 C110 160.1(3) . . . . ?
N1 C50 C51 C52 -177.4(3) . . . . ?
N1 C50 C51 C54 1.5(5) . . . . ?
N2 C45 C46 C47 0.2(5) . . . . ?
N2 C49 C50 N1 -2.6(4) . . . . ?
N2 C49 C50 C51 176.1(3) . . . . ?
N3 C6 C7 C8 179.5(3) . . . . ?
N3 C6 C7 C10 0.5(5) . . . . ?
N4 C1 C2 C3 0.0(6) . . . . ?
N4 C5 C6 N3 1.5(4) . . . . ?
N4 C5 C6 C7 -179.0(3) . . . . ?
N5 C120 C121 C122 1.8(5) . . . . ?
N5 C124 C128 N6 -3.3(4) . . . . ?
N5 C124 C128 C127 -179.8(3) . . . . ?
N8 C132 C133 C134 -0.6(6) . . . . ?
N8 C136 C140 N7 1.9(4) . . . . ?
N8 C136 C140 C139 -179.5(3) . . . . ?
C95A S5A C96 C97 151.7(6) 1_646 . . . ?
C95A C92 C93 C94 177.8(7) . . . . ?
C1 N4 C5 C4 1.2(5) . . . . ?
C1 N4 C5 C6 -178.4(3) . . . . ?
C1 C2 C3 C4 0.9(7) . . . . ?
C2 C3 C4 C5 -0.7(6) . . . . ?
C2 C3 C4 C9 -179.3(4) . . . . ?
C3 C4 C5 N4 -0.3(5) . . . . ?
C3 C4 C5 C6 179.2(3) . . . . ?
C3 C4 C9 C8 -180.0(4) . . . . ?
C4 C5 C6 N3 -178.1(3) . . . . ?
C4 C5 C6 C7 1.4(5) . . . . ?
C5 N4 C1 C2 -1.0(5) . . . . ?
C5 C4 C9 C8 1.5(5) . . . . ?
C5 C6 C7 C8 -0.1(5) . . . . ?
C5 C6 C7 C10 -179.0(3) . . . . ?
C6 N3 C12 C11 0.4(5) . . . . ?
C6 C7 C8 C9 -0.6(5) . . . . ?
C6 C7 C10 C11 -0.1(5) . . . . ?
C7 C8 C9 C4 -0.1(5) . . . . ?
C7 C10 C11 C12 -0.2(5) . . . . ?
C8 C7 C10 C11 -179.0(3) . . . . ?
C9 C4 C5 N4 178.3(3) . . . . ?
C9 C4 C5 C6 -2.1(5) . . . . ?
C10 C7 C8 C9 178.3(3) . . . . ?
C10 C11 C12 N3 0.1(5) . . . . ?
C12 N3 C6 C5 178.8(3) . . . . ?
C12 N3 C6 C7 -0.7(4) . . . . ?
C13 C14 C15 C16 175.4(3) . . . . ?
C13 C14 C19 C18 -175.2(3) . . . . ?
C14 C15 C16 C17 0.1(6) . . . . ?
C15 C14 C19 C18 3.8(5) . . . . ?
C15 C16 C17 C18 3.0(6) . . . . ?
C15 C16 C17 C20 -173.5(4) . . . . ?
C16 C17 C18 C19 -2.8(6) . . . . ?
C16 C17 C20 S1 102.9(4) . . . . ?
C17 C18 C19 C14 -0.6(6) . . . . ?
C18 C17 C20 S1 -73.6(4) . . . . ?
C19 C14 C15 C16 -3.5(5) . . . . ?
C20 S1 C21 C22 -71.8(3) . . . . ?
C20 C17 C18 C19 173.9(4) . . . . ?
C021 C85 C86 C87 177.1(3) . . . . ?
C21 S1 C20 C17 -78.8(3) . . . . ?
C21 C22 C23 C24 -177.3(4) . . . . ?
C21 C22 C27 C26 176.1(4) . . . . ?
C22 C23 C24 C25 1.0(6) . . . . ?
C23 C22 C27 C26 -2.0(6) . . . . ?
C23 C24 C25 C26 -1.5(5) . . . . ?
C23 C24 C25 C28 178.3(3) . . . . ?
C24 C25 C26 C27 0.2(6) . . . . ?
C24 C25 C28 Ce1 112.2(9) . . . 2_575 ?
C24 C25 C28 O3 26.2(5) . . . . ?
C24 C25 C28 O4 -156.3(3) . . . . ?
C25 C26 C27 C22 1.6(6) . . . . ?
C26 C25 C28 Ce1 -68.0(11) . . . 2_575 ?
C26 C25 C28 O3 -154.0(3) . . . . ?
C26 C25 C28 O4 23.5(5) . . . . ?
C27 C22 C23 C24 0.8(6) . . . . ?
C28 C25 C26 C27 -179.6(3) . . . . ?
C29 C30 C31 C32 -176.3(3) . . . . ?
C29 C30 C35 C34 177.0(3) . . . . ?
C30 C31 C32 C33 -1.0(5) . . . . ?
C31 C30 C35 C34 -2.2(5) . . . . ?
C31 C32 C33 C34 -1.6(5) . . . . ?
C31 C32 C33 C36 173.6(3) . . . . ?
C32 C33 C34 C35 2.2(5) . . . . ?
C32 C33 C36 S2 -72.3(4) . . . . ?
C33 C34 C35 C30 -0.3(5) . . . . ?
C34 C33 C36 S2 102.8(3) . . . . ?
C35 C30 C31 C32 2.9(5) . . . . ?
C36 S2 C37 C38 -56.3(3) . . . . ?
C36 C33 C34 C35 -173.1(3) . . . . ?
C37 S2 C36 C33 -57.3(3) . . . . ?
C37 C38 C39 C40 178.1(3) . . . . ?
C37 C38 C43 C42 -177.9(3) . . . . ?
C38 C39 C40 C41 0.1(5) . . . . ?
C39 C38 C43 C42 1.1(5) . . . . ?
C39 C40 C41 C42 0.3(5) . . . . ?
C39 C40 C41 C44 -177.3(3) . . . . ?
C40 C41 C42 C43 0.0(5) . . . . ?
C40 C41 C44 Ce2 -101.0(11) . . . 2_574 ?
C40 C41 C44 O7 167.4(3) . . . . ?
C40 C41 C44 O8 -14.6(4) . . . . ?
C41 C42 C43 C38 -0.7(5) . . . . ?
C42 C41 C44 Ce2 81.5(11) . . . 2_574 ?
C42 C41 C44 O7 -10.2(4) . . . . ?
C42 C41 C44 O8 167.9(3) . . . . ?
C43 C38 C39 C40 -0.8(5) . . . . ?
C44 C41 C42 C43 177.6(3) . . . . ?
C45 N2 C49 C48 2.1(4) . . . . ?
C45 N2 C49 C50 -177.4(3) . . . . ?
C45 C46 C47 C48 1.2(5) . . . . ?
C46 C47 C48 C49 -1.0(5) . . . . ?
C46 C47 C48 C53 177.6(3) . . . . ?
C47 C48 C49 N2 -0.7(5) . . . . ?
C47 C48 C49 C50 178.8(3) . . . . ?
C47 C48 C53 C52 -175.9(3) . . . . ?
C48 C49 C50 N1 177.9(3) . . . . ?
C48 C49 C50 C51 -3.4(4) . . . . ?
C49 N2 C45 C46 -1.9(5) . . . . ?
C49 C48 C53 C52 2.6(5) . . . . ?
C49 C50 C51 C52 4.0(5) . . . . ?
C49 C50 C51 C54 -177.2(3) . . . . ?
C50 N1 C56 C55 1.1(5) . . . . ?
C50 C51 C52 C53 -1.3(5) . . . . ?
C50 C51 C54 C55 0.0(5) . . . . ?
C51 C52 C53 C48 -2.0(6) . . . . ?
C51 C54 C55 C56 -0.9(5) . . . . ?
C52 C51 C54 C55 178.9(3) . . . . ?
C53 C48 C49 N2 -179.3(3) . . . . ?
C53 C48 C49 C50 0.2(5) . . . . ?
C54 C51 C52 C53 179.9(4) . . . . ?
C54 C55 C56 N1 0.4(5) . . . . ?
C56 N1 C50 C49 176.6(3) . . . . ?
C56 N1 C50 C51 -2.0(4) . . . . ?
C57 C58 C59 C60 177.8(3) . . . . ?
C57 C58 C63 C62 179.6(3) . . . . ?
C58 C59 C60 C61 2.5(5) . . . . ?
C59 C58 C63 C62 0.6(5) . . . . ?
C59 C60 C61 C62 0.8(5) . . . . ?
C59 C60 C61 C64 -176.2(3) . . . . ?
C60 C61 C62 C63 -3.5(6) . . . . ?
C60 C61 C64 S4 113.2(3) . . . . ?
C60 C61 C64 S4A 49.1(6) . . . . ?
C61 C62 C63 C58 2.8(6) . . . . ?
C62 C61 C64 S4 -63.8(4) . . . . ?
C62 C61 C64 S4A -127.9(5) . . . . ?
C63 C58 C59 C60 -3.2(5) . . . . ?
C64 S4 C65 C66 -63.9(3) . . . . ?
C64 C61 C62 C63 173.6(4) . . . . ?
C65 S4 C64 C61 -165.2(3) . . . . ?
C65 S4A C64 C61 133.8(4) . . . . ?
C65 C66 C67 C68 178.1(3) . . . . ?
C65 C66 C71 C70 -178.8(3) . . . . ?
C66 C67 C68 C69 1.1(5) . . . . ?
C67 C66 C71 C70 0.9(6) . . . . ?
C67 C68 C69 C70 0.2(5) . . . . ?
C67 C68 C69 C72 179.9(3) . . . . ?
C68 C69 C70 C71 -0.9(5) . . . . ?
C68 C69 C72 O15 -175.1(3) . . . . ?
C68 C69 C72 O16 6.2(4) . . . . ?
C69 C70 C71 C66 0.3(6) . . . . ?
C70 C69 C72 O15 4.6(4) . . . . ?
C70 C69 C72 O16 -174.2(3) . . . . ?
C71 C66 C67 C68 -1.6(6) . . . . ?
C72 C69 C70 C71 179.4(3) . . . . ?
C73 C74 C75 C76 -177.9(3) . . . . ?
C73 C74 C79 C78 178.4(3) . . . . ?
C74 C75 C76 C77 -0.6(5) . . . . ?
C75 C74 C79 C78 0.2(5) . . . . ?
C75 C76 C77 C78 0.2(5) . . . . ?
C75 C76 C77 C80 -178.0(3) . . . . ?
C76 C77 C78 C79 0.3(5) . . . . ?
C76 C77 C80 S3 -40.0(4) . . . . ?
C77 C78 C79 C74 -0.5(5) . . . . ?
C78 C77 C80 S3 141.8(3) . . . . ?
C79 C74 C75 C76 0.4(5) . . . . ?
C80 S3 C81 C82 -60.0(3) . . . . ?
C80 C77 C78 C79 178.6(3) . . . . ?
C81 S3 C80 C77 -58.5(3) . . . . ?
C81 C82 C83 C84 178.9(3) . . . . ?
C81 C82 C87 C86 -177.6(3) . . . . ?
C82 C83 C84 C85 -2.0(5) . . . . ?
C83 C82 C87 C86 0.4(5) . . . . ?
C83 C84 C85 C021 -175.7(3) . . . . ?
C83 C84 C85 C86 1.7(4) . . . . ?
C84 C85 C86 C87 -0.3(5) . . . . ?
C85 C86 C87 C82 -0.7(5) . . . . ?
C87 C82 C83 C84 1.0(5) . . . . ?
C88 C89 C90 C91 179.9(3) . . . . ?
C88 C89 C94 C93 179.8(3) . . . . ?
C89 C90 C91 C92 0.4(6) . . . . ?
C90 C89 C94 C93 0.9(6) . . . . ?
C90 C91 C92 C95A -177.8(9) . . . . ?
C90 C91 C92 C93 0.7(6) . . . . ?
C90 C91 C92 C95 179.6(8) . . . . ?
C91 C92 C93 C94 -1.0(6) . . . . ?
C91 C92 C95 S5 -70.2(9) . . . 1_464 ?
C92 C93 C94 C89 0.2(6) . . . . ?
C93 C92 C95 S5 108.5(8) . . . 1_464 ?
C94 C89 C90 C91 -1.2(5) . . . . ?
C95 S5 C96 C97 -149.8(5) 1_646 . . . ?
C95 C92 C93 C94 -179.6(9) . . . . ?
C96 C97 C98 C99 177.6(4) . . . . ?
C96 C97 C102 C101 -178.2(3) . . . . ?
C97 C98 C99 C100 0.1(6) . . . . ?
C98 C97 C102 C101 0.7(6) . . . . ?
C98 C99 C100 C101 1.8(5) . . . . ?
C98 C99 C100 C103 -177.6(3) . . . . ?
C99 C100 C101 C102 -2.5(5) . . . . ?
C99 C100 C103 O11 -166.9(3) . . . . ?
C99 C100 C103 O12 13.9(4) . . . . ?
C100 C101 C102 C97 1.2(5) . . . . ?
C101 C100 C103 O11 13.7(4) . . . . ?
C101 C100 C103 O12 -165.5(3) . . . . ?
C102 C97 C98 C99 -1.3(6) . . . . ?
C103 C100 C101 C102 177.0(3) . . . . ?
C104 C105 C106 C107 -178.7(3) . . . . ?
C104 C105 C110 C109 179.4(3) . . . . ?
C105 C106 C107 C108 -0.4(5) . . . . ?
C106 C105 C110 C109 0.1(5) . . . . ?
C106 C107 C108 C109 -0.7(5) . . . . ?
C106 C107 C108 C111 177.6(3) . . . . ?
C107 C108 C109 C110 1.4(5) . . . . ?
C107 C108 C111 S6 119.6(3) . . . . ?
C108 C109 C110 C105 -1.2(5) . . . . ?
C109 C108 C111 S6 -62.2(4) . . . . ?
C110 C105 C106 C107 0.6(5) . . . . ?
C111 S6 C112 C113 116.0(3) . . . . ?
C111 C108 C109 C110 -176.8(3) . . . . ?
C112 S6 C111 C108 -53.8(3) . . . . ?
C112 C113 C114 C115 176.9(3) . . . . ?
C112 C113 C118 C117 -177.5(3) . . . . ?
C113 C114 C115 C116 0.7(6) . . . . ?
C114 C113 C118 C117 -0.6(5) . . . . ?
C114 C115 C116 C117 -1.2(5) . . . . ?
C114 C115 C116 C119 177.8(3) . . . . ?
C115 C116 C117 C118 0.7(5) . . . . ?
C115 C116 C119 O21 5.3(5) . . . . ?
C115 C116 C119 O22 -173.2(3) . . . . ?
C116 C117 C118 C113 0.2(5) . . . . ?
C117 C116 C119 O21 -175.7(3) . . . . ?
C117 C116 C119 O22 5.8(5) . . . . ?
C118 C113 C114 C115 0.2(5) . . . . ?
C119 C116 C117 C118 -178.3(3) . . . . ?
C120 N5 C124 C123 -2.4(4) . . . . ?
C120 N5 C124 C128 176.2(3) . . . . ?
C120 C121 C122 C123 -1.7(5) . . . . ?
C121 C122 C123 C124 -0.2(5) . . . . ?
C121 C122 C123 C125 179.4(3) . . . . ?
C122 C123 C124 N5 2.4(4) . . . . ?
C122 C123 C124 C128 -176.2(3) . . . . ?
C122 C123 C125 C126 177.5(3) . . . . ?
C123 C124 C128 N6 175.4(3) . . . . ?
C123 C124 C128 C127 -1.2(4) . . . . ?
C123 C125 C126 C127 -1.4(5) . . . . ?
C124 N5 C120 C121 0.3(5) . . . . ?
C124 C123 C125 C126 -2.9(5) . . . . ?
C125 C123 C124 N5 -177.3(3) . . . . ?
C125 C123 C124 C128 4.1(4) . . . . ?
C125 C126 C127 C128 4.3(5) . . . . ?
C125 C126 C127 C129 -174.2(3) . . . . ?
C126 C127 C128 N6 -179.4(3) . . . . ?
C126 C127 C128 C124 -3.0(4) . . . . ?
C126 C127 C129 C130 177.7(3) . . . . ?
C127 C129 C130 C131 2.0(5) . . . . ?
C128 N6 C131 C130 0.0(4) . . . . ?
C128 C127 C129 C130 -0.9(5) . . . . ?
C129 C127 C128 N6 -0.8(5) . . . . ?
C129 C127 C128 C124 175.6(3) . . . . ?
C129 C130 C131 N6 -1.6(5) . . . . ?
C131 N6 C128 C124 -175.2(3) . . . . ?
C131 N6 C128 C127 1.3(4) . . . . ?
C132 N8 C136 C135 0.6(5) . . . . ?
C132 N8 C136 C140 -178.2(3) . . . . ?
C132 C133 C134 C135 0.6(6) . . . . ?
C133 C134 C135 C136 0.1(5) . . . . ?
C133 C134 C135 C137 179.1(4) . . . . ?
C134 C135 C136 N8 -0.7(5) . . . . ?
C134 C135 C136 C140 178.2(3) . . . . ?
C134 C135 C137 C138 -179.0(4) . . . . ?
C135 C136 C140 N7 -177.0(3) . . . . ?
C135 C136 C140 C139 1.6(5) . . . . ?
C135 C137 C138 C139 0.1(6) . . . . ?
C136 N8 C132 C133 0.0(5) . . . . ?
C136 C135 C137 C138 0.1(5) . . . . ?
C137 C135 C136 N8 -179.8(3) . . . . ?
C137 C135 C136 C140 -0.9(5) . . . . ?
C137 C138 C139 C140 0.6(5) . . . . ?
C137 C138 C139 C141 177.6(4) . . . . ?
C138 C139 C140 N7 177.1(3) . . . . ?
C138 C139 C140 C136 -1.4(5) . . . . ?
C138 C139 C141 C142 -176.8(3) . . . . ?
C139 C141 C142 C143 0.2(6) . . . . ?
C140 N7 C143 C142 0.9(5) . . . . ?
C140 C139 C141 C142 0.2(5) . . . . ?
C141 C139 C140 N7 -0.1(5) . . . . ?
C141 C139 C140 C136 -178.6(3) . . . . ?
C141 C142 C143 N7 -0.8(6) . . . . ?
C143 N7 C140 C136 178.1(3) . . . . ?
C143 N7 C140 C139 -0.5(5) . . . . ?
N9 C04U C147 C146 0.1(5) . . . . ?
N9 C04U C147 C148 -179.5(3) . . . . ?
N9 C04U C151 N10 -1.1(5) . . . . ?
N9 C04U C151 C150 179.8(3) . . . . ?
N9 C144 C145 C146 4.6(8) . . . . ?
C04U N9 C144 C145 -3.4(7) . . . . ?
C04U C147 C148 C149 -0.8(5) . . . . ?
C144 N9 C04U C147 1.1(5) . . . . ?
C144 N9 C04U C151 -179.1(3) . . . . ?
C144 C145 C146 C147 -3.2(8) . . . . ?
C145 C146 C147 C04U 1.0(6) . . . . ?
C145 C146 C147 C148 -179.4(4) . . . . ?
C146 C147 C148 C149 179.6(4) . . . . ?
C147 C04U C151 N10 178.8(3) . . . . ?
C147 C04U C151 C150 -0.4(5) . . . . ?
C147 C148 C149 C150 0.6(5) . . . . ?
C148 C149 C150 C151 -0.4(5) . . . . ?
C148 C149 C150 C152 179.1(3) . . . . ?
C149 C150 C151 N10 -178.9(3) . . . . ?
C149 C150 C151 C04U 0.3(5) . . . . ?
C149 C150 C152 C153 179.4(3) . . . . ?
C150 C152 C153 C154 0.0(6) . . . . ?
C151 N10 C154 C153 -0.4(5) . . . . ?
C151 C04U C147 C146 -179.7(3) . . . . ?
C151 C04U C147 C148 0.7(5) . . . . ?
C151 C150 C152 C153 -1.1(5) . . . . ?
C152 C150 C151 N10 1.6(5) . . . . ?
C152 C150 C151 C04U -179.2(3) . . . . ?
C152 C153 C154 N10 0.9(6) . . . . ?
C154 N10 C151 C04U 180.0(3) . . . . ?
C154 N10 C151 C150 -0.9(5) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.116
_oxdiff_exptl_absorpt_empirical_full_min 0.462
