# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_CeBPDS
_database_code_depnum_ccdc_archive 'CCDC 2349168'
loop_
_audit_author_name
_audit_author_address
'LIANG ZHAO'
;Dalian University of Technology
China
;
_audit_update_record             
;
2024-04-18 deposited with the CCDC.	2024-05-30 downloaded from the CCDC.
;
_audit_creation_date             2024-03-29
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C156 H108 Ce4 N36 O24, 3(C3 H7 N O)'
_chemical_formula_sum            'C165 H129 Ce4 N39 O27'
_chemical_formula_weight         3650.54
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ce Ce -0.2486 2.6331 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   22.747(2)
_cell_length_b                   25.744(3)
_cell_length_c                   26.168(2)
_cell_angle_alpha                82.095(4)
_cell_angle_beta                 83.235(3)
_cell_angle_gamma                63.886(4)
_cell_volume                     13601(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9815
_cell_measurement_temperature    219.00
_cell_measurement_theta_max      27.55
_cell_measurement_theta_min      2.42
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.706
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6176
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1327 before and 0.0734 after correction.
The Ratio of minimum to maximum transmission is 0.8283.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    0.891
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3680
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.19
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0866
_diffrn_reflns_av_unetI/netI     0.0765
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            299733
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.570
_diffrn_reflns_theta_min         1.803
_diffrn_ambient_temperature      219.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           35.0
_diffrn_source_power             1.4
_diffrn_source_voltage           40.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                41244
_reflns_number_total             62422
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         2.187
_refine_diff_density_min         -1.404
_refine_diff_density_rms         0.105
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2122
_refine_ls_number_reflns         62422
_refine_ls_number_restraints     52
_refine_ls_R_factor_all          0.0926
_refine_ls_R_factor_gt           0.0634
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1033P)²+16.7099P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1832
_refine_ls_wR_factor_ref         0.2001
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 C144, C143, C100, C101
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 N4, C14
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C106, C107
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C144) \\sim Ueq, Uanis(C24) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(N35) \\sim Ueq, Uanis(C144) \\sim Ueq, Uanis(C143) \\sim Ueq, Uanis(C80)
\\sim Ueq, Uanis(C81) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C100) \\sim Ueq, Uanis(C101) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4.a Aromatic/amide H refined with riding coordinates:
 N8(H8), N11(H11), N17(H17), N20(H20), N40(H40), N5(H5), N29(H29), N26(H26),
 N32(H32), N23(H23), N2(H2), N13(H13), C9(H9), C45(H45), C58(H58), C165(H165),
 C47(H47), C71(H71), C37(H37), C84(H84), C50(H50), C7(H7), C12(H12), C76(H76),
 C88(H88), C123(H123), C110(H110), C149(H149), C32(H32A), C27(H27), C102(H102),
 C131(H131), C87(H87), C62(H62), C161(H161), C119(H119), C136(H136), C18(H18),
 C97(H97), C128(H128), C114(H114), C5(H5A), C10(H10), C61(H61), C113(H113),
 C75(H75), C17(H17A), C49(H49), C13(H13A), C48(H48), C53(H53), C20(H20A),
 C28(H28), C95(H95), C15(H15), C121(H121), C127(H127), C107(H107), C74(H74),
 C30(H30), C2(H2A), C4(H4), C73(H73), C152(H152), C108(H108), C155(H155),
 C105(H105), C118(H118), C54(H54), C134(H134), C79(H79), C66(H66), C82(H82),
 C64(H64), C101(H101), C116(H116), C125(H125), C158(H158), C69(H69), C3(H3),
 C139(H139), C92(H92), C42(H42), C106(H106), C140(H140), C99(H99), C132(H132),
 C145(H145), C29(H29A), C93(H93), C56(H56), C55(H55), C133(H133), C153(H153),
 C90(H90), C67(H67), C154(H154), C43(H43), C142(H142), C147(H147), C100(H100),
 C80(H80), C81(H81), C126(H126), C38(H38), C144(H144), C22(H22), C25(H25),
 C164(H164), C24(H24), C23(H23A)
4.b Idealised Me refined as rotating group:
 C159(H15A,H15B,H15C), C157(H15D,H15E,H15F), C160(H16A,H16B,H16C), C156(H15G,
 H15H,H15I), C40(H40A,H40B,H40C), C163(H16D,H16E,H16F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ce1 Ce 0.73567(2) 1.01247(2) 0.97055(2) 0.03709(7) Uani 1 1 d . . . . .
Ce4 Ce 0.85217(2) 0.36997(2) 0.92152(2) 0.03705(7) Uani 1 1 d . . . . .
Ce2 Ce 1.05325(2) 0.72635(2) 0.44518(2) 0.03948(8) Uani 1 1 d . . . . .
Ce3 Ce 0.30291(2) 0.90334(2) 0.62208(2) 0.03751(8) Uani 1 1 d . . . . .
O12 O 0.93696(15) 0.28483(13) 0.91262(13) 0.0390(7) Uani 1 1 d . . . . .
O21 O 0.28804(17) 0.92728(16) 0.53876(13) 0.0468(8) Uani 1 1 d . . . . .
O1 O 0.64870(17) 1.09343(15) 0.98868(13) 0.0433(8) Uani 1 1 d . . . . .
O24 O 0.86870(17) 0.35032(15) 1.00465(13) 0.0448(8) Uani 1 1 d . . . . .
O9 O 0.78940(17) 1.06728(15) 0.95294(15) 0.0485(9) Uani 1 1 d . . . . .
O11 O 0.85050(17) 0.46288(14) 0.93644(14) 0.0469(9) Uani 1 1 d . . . . .
O16 O 0.21638(15) 0.98600(16) 0.63393(13) 0.0440(8) Uani 1 1 d . . . . .
O8 O 0.22291(17) 0.87422(16) 0.62924(13) 0.0469(8) Uani 1 1 d . . . . .
O15 O 0.41497(16) 0.89055(16) 0.58788(14) 0.0468(8) Uani 1 1 d . . . . .
O3 O 1.01083(18) 0.78046(16) 0.51653(13) 0.0493(9) Uani 1 1 d . . . . .
O10 O 0.77850(17) 0.90573(15) 0.98327(14) 0.0453(8) Uani 1 1 d . . . . .
O4 O 1.13814(19) 0.64198(17) 0.43530(14) 0.0508(9) Uani 1 1 d . . . . .
O5 O 0.76286(19) 1.00574(17) 1.05082(14) 0.0515(9) Uani 1 1 d . . . . .
O23 O 0.76287(18) 0.44375(15) 0.87631(14) 0.0475(9) Uani 1 1 d . . . . .
O20 O 0.78911(17) 0.32287(15) 0.93463(13) 0.0457(8) Uani 1 1 d . . . . .
O19 O 0.89635(17) 0.40359(15) 0.83862(13) 0.0452(8) Uani 1 1 d . . . . .
O14 O 0.92945(17) 0.77007(17) 0.45042(13) 0.0464(8) Uani 1 1 d . . . . .
O2 O 0.78281(19) 0.97451(16) 0.89047(13) 0.0500(9) Uani 1 1 d . . . . .
O17 O 1.05042(19) 0.73615(17) 0.36053(13) 0.0520(9) Uani 1 1 d . . . . .
O13 O 1.11949(18) 0.76987(17) 0.42429(14) 0.0520(9) Uani 1 1 d . . . . .
O18 O 1.01981(19) 0.66393(17) 0.50905(13) 0.0492(9) Uani 1 1 d . . . . .
O6 O 0.65542(18) 0.98958(17) 0.94131(13) 0.0486(9) Uani 1 1 d . . . . .
O7 O 0.35708(17) 0.92003(17) 0.69098(13) 0.0461(9) Uani 1 1 d . . . . .
O22 O 0.36446(19) 0.81616(16) 0.66919(14) 0.0525(9) Uani 1 1 d . . . . .
N12 N 0.25489(19) 0.89942(18) 0.71879(14) 0.0388(9) Uani 1 1 d . . . . .
N14 N 0.8658(2) 0.94790(17) 0.96729(15) 0.0389(9) Uani 1 1 d . . . . .
N8 N 0.6235(2) 0.9565(2) 1.01882(15) 0.0444(10) Uani 1 1 d . . . . .
H8 H 0.599125 0.941846 1.037440 0.053 Uiso 1 1 calc R U . . .
N11 N 0.2957(2) 0.89809(19) 0.75611(15) 0.0418(10) Uani 1 1 d . . . . .
H11 H 0.288377 0.889732 0.788889 0.050 Uiso 1 1 calc R U . . .
N25 N 0.9994(2) 0.66406(19) 0.41310(15) 0.0431(10) Uani 1 1 d . . . . .
N19 N 0.9871(2) 0.83849(19) 0.42065(15) 0.0416(9) Uani 1 1 d . . . . .
N1 N 0.6866(2) 1.07668(19) 0.88417(15) 0.0404(9) Uani 1 1 d . . . . .
N17 N 0.9604(2) 0.43084(18) 0.93138(19) 0.0501(11) Uani 1 1 d . . . . .
H17 H 0.994785 0.437444 0.931519 0.060 Uiso 1 1 calc R U . . .
N20 N 0.9202(2) 0.86100(19) 0.43882(16) 0.0429(10) Uani 1 1 d . . . . .
H20 H 0.896429 0.898127 0.440181 0.051 Uiso 1 1 calc R U . . .
O26 O 0.8965(2) -0.03737(19) 0.47591(18) 0.0679(12) Uani 1 1 d . . . . .
N18 N 0.9660(2) 0.37479(17) 0.92518(16) 0.0436(10) Uani 1 1 d . . . . .
N7 N 0.66693(19) 0.97113(18) 1.04044(15) 0.0390(9) Uani 1 1 d . . . . .
N40 N 0.8842(2) 0.88900(17) 0.96851(16) 0.0419(9) Uani 1 1 d . . . . .
H40 H 0.925286 0.864369 0.964950 0.050 Uiso 1 1 calc R U . . .
N36 N 0.7463(2) 0.43409(18) 0.97650(17) 0.0450(10) Uani 1 1 d . . . . .
N5 N 1.0911(3) 0.7226(2) 0.57050(16) 0.0527(12) Uani 1 1 d . . . . .
H5 H 1.108242 0.713951 0.600301 0.063 Uiso 1 1 calc R U . . .
N30 N 0.8346(2) 0.33852(18) 0.83348(16) 0.0447(10) Uani 1 1 d . . . . .
N24 N 0.3298(2) 0.9969(2) 0.60759(16) 0.0427(10) Uani 1 1 d . . . . .
N31 N 0.3636(2) 0.8104(2) 0.57238(17) 0.0459(10) Uani 1 1 d . . . . .
N10 N 0.4230(2) 0.9019(2) 0.86088(17) 0.0546(12) Uani 1 1 d . . . . .
N6 N 1.1200(2) 0.6917(2) 0.52720(16) 0.0474(10) Uani 1 1 d . . . . .
N29 N 0.8560(2) 0.3635(2) 0.78929(16) 0.0481(11) Uani 1 1 d . . . . .
H29 H 0.850762 0.357300 0.758641 0.058 Uiso 1 1 calc R U . . .
N26 N 0.9836(2) 0.62898(19) 0.45158(16) 0.0485(11) Uani 1 1 d . . . . .
H26 H 0.967182 0.606218 0.444530 0.058 Uiso 1 1 calc R U . . .
N32 N 0.4033(2) 0.7597(2) 0.60111(18) 0.0530(11) Uani 1 1 d . . . . .
H32 H 0.426861 0.726836 0.588143 0.064 Uiso 1 1 calc R U . . .
N23 N 0.3941(2) 0.9846(2) 0.58973(19) 0.0547(12) Uani 1 1 d . . . . .
H23 H 0.408286 1.011389 0.584218 0.066 Uiso 1 1 calc R U . . .
C103 C 0.1929(2) 1.0375(2) 0.65147(19) 0.0454(12) Uani 1 1 d . . . . .
N2 N 0.7170(2) 1.0540(2) 0.83807(15) 0.0489(11) Uani 1 1 d . . . . .
H2 H 0.705739 1.072272 0.807712 0.059 Uiso 1 1 calc R U . . .
N13 N 0.6942(2) 0.4749(2) 0.94687(18) 0.0548(12) Uani 1 1 d . . . . .
H13 H 0.656183 0.497353 0.960687 0.066 Uiso 1 1 calc R U . . .
C46 C 0.1505(2) 0.9045(2) 0.7050(2) 0.0449(12) Uani 1 1 d . . . . .
C162 C 0.7574(3) 0.9888(2) 1.10025(18) 0.0438(12) Uani 1 1 d . . . . .
C9 C 0.5299(3) 0.9361(3) 0.9628(2) 0.0490(13) Uani 1 1 d . . . . .
H9 H 0.522222 0.932683 0.998897 0.059 Uiso 1 1 calc R U . . .
C51 C 0.1640(2) 0.8899(2) 0.6531(2) 0.0430(12) Uani 1 1 d . . . . .
C77 C 1.0010(2) 0.2531(2) 0.90845(18) 0.0391(11) Uani 1 1 d . . . . .
C19 C 1.0353(3) 0.7661(2) 0.5601(2) 0.0460(12) Uani 1 1 d . . . . .
C151 C 0.2981(3) 0.9096(3) 0.49187(18) 0.0452(12) Uani 1 1 d . . . . .
C130 C 0.8449(3) 0.3587(2) 1.0523(2) 0.0464(12) Uani 1 1 d . . . . .
C70 C 0.9000(3) 0.4725(2) 0.9369(2) 0.0486(13) Uani 1 1 d . . . . .
N38 N 0.8853(3) 0.0406(2) 0.5125(2) 0.0606(13) Uani 1 1 d . . . . .
N3 N 0.8247(3) 0.9557(3) 0.71018(19) 0.0709(15) Uani 1 1 d . . . . .
C120 C 0.9021(3) 0.4284(2) 0.7478(2) 0.0490(13) Uani 1 1 d . . . . .
C45 C 0.1986(2) 0.9030(2) 0.73596(19) 0.0419(11) Uani 1 1 d . . . . .
H45 H 0.188170 0.904673 0.771712 0.050 Uiso 1 1 calc R U . . .
C44 C 0.3460(2) 0.9103(2) 0.73849(19) 0.0396(11) Uani 1 1 d . . . . .
C58 C 0.9119(3) 0.9631(2) 0.9600(2) 0.0449(12) Uani 1 1 d . . . . .
H58 H 0.954812 0.933250 0.958685 0.054 Uiso 1 1 calc R U . . .
C83 C 1.0711(3) 0.8639(3) 0.3775(2) 0.0496(13) Uani 1 1 d . . . . .
C165 C 0.3854(3) 0.8965(3) 0.82746(19) 0.0474(13) Uani 1 1 d . . . . .
H165 H 0.356249 0.880179 0.840539 0.057 Uiso 1 1 calc R U . . .
C47 C 0.0874(3) 0.9186(3) 0.7284(2) 0.0529(14) Uani 1 1 d . . . . .
H47 H 0.079204 0.925402 0.763488 0.063 Uiso 1 1 calc R U . . .
C71 C 1.0263(3) 0.3369(2) 0.9176(2) 0.0491(13) Uani 1 1 d . . . . .
H71 H 1.059560 0.349182 0.917647 0.059 Uiso 1 1 calc R U . . .
N22 N 0.5915(2) 0.9420(2) 0.5375(2) 0.0632(14) Uani 1 1 d . . . . .
C59 C 0.8361(3) 0.8712(2) 0.97545(18) 0.0413(11) Uani 1 1 d . . . . .
C96 C 0.4333(2) 0.9289(2) 0.5815(2) 0.0436(12) Uani 1 1 d . . . . .
C35 C 0.8032(3) 0.9686(3) 0.80082(19) 0.0471(12) Uani 1 1 d . . . . .
C52 C 0.8442(3) 1.0719(2) 0.9501(2) 0.0465(12) Uani 1 1 d . . . . .
C37 C 0.4923(3) 0.9261(3) 0.9315(2) 0.0499(13) Uani 1 1 d . . . . .
H37 H 0.459008 0.915332 0.945998 0.060 Uiso 1 1 calc R U . . .
N27 N 0.9357(3) 0.5258(2) 0.5759(2) 0.0708(15) Uani 1 1 d . . . . .
C6 C 0.5952(3) 1.1611(2) 0.9187(2) 0.0486(13) Uani 1 1 d . . . . .
C122 C 0.8847(2) 0.3970(2) 0.7953(2) 0.0422(11) Uani 1 1 d . . . . .
C84 C 1.0055(3) 0.8770(3) 0.39842(19) 0.0467(12) Uani 1 1 d . . . . .
H84 H 0.974110 0.915977 0.395626 0.056 Uiso 1 1 calc R U . . .
C8 C 0.7645(3) 1.0020(3) 0.84553(18) 0.0436(12) Uani 1 1 d . . . . .
C78 C 1.1249(3) 0.8105(3) 0.3912(2) 0.0498(13) Uani 1 1 d . . . . .
C85 C 0.8956(3) 0.8236(2) 0.45344(18) 0.0423(11) Uani 1 1 d . . . . .
C1 C 0.6025(3) 1.1438(2) 0.9716(2) 0.0431(11) Uani 1 1 d . . . . .
C50 C 0.1129(3) 0.8923(3) 0.6268(2) 0.0495(13) Uani 1 1 d . . . . .
H50 H 0.120711 0.882794 0.592438 0.059 Uiso 1 1 calc R U . . .
C72 C 1.0457(3) 0.2776(2) 0.90934(19) 0.0435(12) Uani 1 1 d . . . . .
O25 O 0.0156(2) 0.8283(2) 0.9469(3) 0.0940(18) Uani 1 1 d . . . . .
C33 C 0.6221(2) 0.9668(2) 0.96801(19) 0.0416(11) Uani 1 1 d . . . . .
N4 N 0.9714(3) 0.8191(3) 0.6930(2) 0.0747(16) Uani 1 1 d . U . . .
C60 C 0.8533(3) 0.8093(2) 0.9721(2) 0.0449(12) Uani 1 1 d . . . . .
C150 C 0.3344(3) 0.8507(3) 0.4833(2) 0.0496(13) Uani 1 1 d . . . . .
C86 C 0.8273(2) 0.8452(2) 0.4737(2) 0.0458(12) Uani 1 1 d . . . . .
C11 C 0.8782(3) 0.9035(3) 0.72222(19) 0.0484(13) Uani 1 1 d . . . . .
C7 C 0.6366(3) 1.1260(3) 0.8781(2) 0.0510(13) Uani 1 1 d . . . . .
H7 H 0.625658 1.140885 0.843899 0.061 Uiso 1 1 calc R U . . .
C31 C 0.7134(3) 0.9658(2) 1.12005(19) 0.0478(13) Uani 1 1 d . . . . .
C104 C 1.0269(3) 0.7308(2) 0.3191(2) 0.0533(14) Uani 1 1 d . . . . .
C135 C 0.7783(3) 0.3979(3) 1.0645(2) 0.0517(13) Uani 1 1 d . . . . .
C12 C 0.8969(3) 0.8846(3) 0.7719(2) 0.0621(16) Uani 1 1 d . . . . .
H12 H 0.934503 0.850057 0.779435 0.075 Uiso 1 1 calc R U . . .
C111 C 0.9945(3) 0.6313(2) 0.4993(2) 0.0466(12) Uani 1 1 d . . . . .
C76 C 1.0268(3) 0.1943(2) 0.9027(2) 0.0471(12) Uani 1 1 d . . . . .
H76 H 0.997979 0.177011 0.902713 0.057 Uiso 1 1 calc R U . . .
C129 C 0.7579(3) 0.2982(2) 0.9154(2) 0.0474(13) Uani 1 1 d . . . . .
C137 C 0.7082(3) 0.4761(2) 0.8975(2) 0.0470(12) Uani 1 1 d . . . . .
C68 C 0.8923(3) 0.5306(2) 0.9453(2) 0.0525(14) Uani 1 1 d . . . . .
C88 C 0.7227(3) 0.9158(3) 0.5035(2) 0.0503(13) Uani 1 1 d . . . . .
H88 H 0.694816 0.953980 0.511093 0.060 Uiso 1 1 calc R U . . .
C41 C 0.3875(2) 0.9132(2) 0.7763(2) 0.0448(12) Uani 1 1 d . . . . .
C109 C 0.9913(3) 0.6977(3) 0.3212(2) 0.0551(14) Uani 1 1 d . . . . .
C123 C 0.8061(3) 0.3076(2) 0.8244(2) 0.0522(14) Uani 1 1 d . . . . .
H123 H 0.809648 0.298200 0.790367 0.063 Uiso 1 1 calc R U . . .
C110 C 0.9798(3) 0.6648(2) 0.3676(2) 0.0503(13) Uani 1 1 d . . . . .
H110 H 0.956913 0.642544 0.364946 0.060 Uiso 1 1 calc R U . . .
C34 C 0.5794(3) 0.9512(3) 0.9407(2) 0.0546(15) Uani 1 1 d . . . . .
C149 C 0.3673(3) 0.8045(3) 0.5239(2) 0.0509(13) Uani 1 1 d . . . . .
H149 H 0.393659 0.767188 0.513495 0.061 Uiso 1 1 calc R U . . .
C124 C 0.7689(3) 0.2862(2) 0.8631(2) 0.0506(13) Uani 1 1 d . . . . .
C98 C 0.2295(3) 1.0700(2) 0.6433(2) 0.0481(13) Uani 1 1 d . . . . .
N37 N 0.1220(3) 0.8121(2) 0.9419(2) 0.0693(15) Uani 1 1 d . . . . .
N16 N 0.9374(3) 0.5971(2) 0.9552(2) 0.0690(15) Uani 1 1 d . . . . .
C32 C 0.6700(3) 0.9585(2) 1.08946(19) 0.0450(12) Uani 1 1 d . . . . .
H32A H 0.641509 0.943247 1.106634 0.054 Uiso 1 1 calc R U . . .
C57 C 0.9051(3) 1.0228(2) 0.9532(2) 0.0484(13) Uani 1 1 d . . . . .
N15 N 0.8101(3) 0.7389(2) 0.9735(3) 0.085(2) Uani 1 1 d . . . . .
C27 C 0.7992(3) 0.9941(3) 1.1334(2) 0.0576(15) Uani 1 1 d . . . . .
H27 H 0.828736 1.009920 1.120142 0.069 Uiso 1 1 calc R U . . .
C102 C 0.1306(3) 1.0600(3) 0.6771(2) 0.0564(15) Uani 1 1 d . . . . .
H102 H 0.107026 1.037387 0.683597 0.068 Uiso 1 1 calc R U . . .
C39 C 0.4637(3) 0.9249(3) 0.8415(2) 0.0576(16) Uani 1 1 d . . . . .
C131 C 0.8840(3) 0.3276(3) 1.0936(2) 0.0552(14) Uani 1 1 d . . . . .
H131 H 0.927709 0.301221 1.086391 0.066 Uiso 1 1 calc R U . . .
C14 C 0.9176(3) 0.8688(3) 0.6802(2) 0.0562(14) Uani 1 1 d . U . . .
C87 C 0.7873(3) 0.9009(3) 0.4853(2) 0.0514(13) Uani 1 1 d . . . . .
H87 H 0.803761 0.928976 0.480956 0.062 Uiso 1 1 calc R U . . .
N33 N 0.4788(3) 0.6854(3) 0.7715(2) 0.0750(16) Uani 1 1 d . . . . .
C62 C 0.9244(3) 0.7091(2) 0.9624(2) 0.0531(14) Uani 1 1 d . . . . .
H62 H 0.966755 0.678878 0.958241 0.064 Uiso 1 1 calc R U . . .
C16 C 0.9949(3) 0.8024(3) 0.6029(2) 0.0533(14) Uani 1 1 d . . . . .
C161 C 0.8710(3) 0.0155(3) 0.4792(2) 0.0514(13) Uani 1 1 d . . . . .
H161 H 0.839081 0.039314 0.455905 0.062 Uiso 1 1 calc R U . . .
C63 C 0.8707(3) 0.6977(2) 0.9656(2) 0.0533(14) Uani 1 1 d . . . . .
C148 C 0.4011(3) 0.7671(3) 0.6490(2) 0.0528(14) Uani 1 1 d . . . . .
C119 C 0.8800(3) 0.4324(3) 0.6994(2) 0.0651(17) Uani 1 1 d . . . . .
H119 H 0.854467 0.413366 0.694212 0.078 Uiso 1 1 calc R U . . .
C94 C 0.5040(2) 0.9146(3) 0.5632(2) 0.0498(13) Uani 1 1 d . . . . .
C136 C 0.7334(3) 0.4334(3) 1.0256(2) 0.0524(13) Uani 1 1 d . . . . .
H136 H 0.690782 0.458410 1.037287 0.063 Uiso 1 1 calc R U . . .
C115 C 0.9500(3) 0.5285(3) 0.6232(2) 0.0561(15) Uani 1 1 d . . . . .
C112 C 0.9792(3) 0.5942(3) 0.5421(2) 0.0540(14) Uani 1 1 d . . . . .
C18 C 0.9029(3) 0.8861(3) 0.6307(2) 0.0551(14) Uani 1 1 d . . . . .
H18 H 0.866257 0.921350 0.622742 0.066 Uiso 1 1 calc R U . . .
C97 C 0.2964(3) 1.0484(3) 0.6212(2) 0.0506(13) Uani 1 1 d . . . . .
H97 H 0.316677 1.073749 0.616456 0.061 Uiso 1 1 calc R U . . .
C128 C 0.7124(3) 0.2826(3) 0.9474(3) 0.0572(15) Uani 1 1 d . . . . .
H128 H 0.703549 0.290786 0.982119 0.069 Uiso 1 1 calc R U . . .
C114 C 0.9790(4) 0.5622(3) 0.6316(2) 0.0700(19) Uani 1 1 d . . . . .
H114 H 0.988643 0.563306 0.665331 0.084 Uiso 1 1 calc R U . . .
C5 C 0.5467(3) 1.2163(3) 0.9038(3) 0.0682(18) Uani 1 1 d . . . . .
H5A H 0.542826 1.228848 0.868421 0.082 Uiso 1 1 calc R U . . .
C10 C 0.7884(3) 0.9876(3) 0.7492(2) 0.0589(15) Uani 1 1 d . . . . .
H10 H 0.752453 1.023408 0.741380 0.071 Uiso 1 1 calc R U . . .
N35 N 0.5530(3) 0.9450(4) 0.8563(2) 0.097(2) Uani 1 1 d . U . . .
C61 C 0.9162(3) 0.7656(2) 0.9654(2) 0.0529(14) Uani 1 1 d . . . . .
H61 H 0.952821 0.773874 0.962879 0.063 Uiso 1 1 calc R U . . .
C26 C 1.1918(3) 0.6029(3) 0.4527(3) 0.0662(17) Uani 1 1 d . . . . .
C113 C 0.9510(4) 0.5577(3) 0.5360(2) 0.0676(18) Uani 1 1 d . . . . .
H113 H 0.942132 0.555045 0.502546 0.081 Uiso 1 1 calc R U . . .
C91 C 0.6303(3) 0.8872(3) 0.5296(2) 0.0556(14) Uani 1 1 d . . . . .
C75 C 1.0936(3) 0.1602(2) 0.8969(2) 0.0587(15) Uani 1 1 d . . . . .
H75 H 1.109322 0.120381 0.893170 0.070 Uiso 1 1 calc R U . . .
C17 C 1.0115(4) 0.7855(3) 0.6542(2) 0.0687(18) Uani 1 1 d . . . . .
H17A H 1.049490 0.751689 0.662486 0.082 Uiso 1 1 calc R U . . .
C49 C 0.0503(3) 0.9087(3) 0.6510(2) 0.0602(16) Uani 1 1 d . . . . .
H49 H 0.016418 0.910173 0.632659 0.072 Uiso 1 1 calc R U . . .
C13 C 0.8591(4) 0.9178(3) 0.8093(2) 0.0708(19) Uani 1 1 d . . . . .
H13A H 0.871716 0.905493 0.843431 0.085 Uiso 1 1 calc R U . . .
C141 C 0.5677(3) 0.5937(3) 0.7945(2) 0.0622(16) Uani 1 1 d . . . . .
N28 N 0.9579(3) 0.4867(3) 0.7132(2) 0.0808(18) Uani 1 1 d . . . . .
C48 C 0.0371(3) 0.9227(3) 0.7012(3) 0.0620(16) Uani 1 1 d . . . . .
H48 H -0.005717 0.934964 0.716691 0.074 Uiso 1 1 calc R U . . .
C53 C 0.8450(3) 1.1272(2) 0.9433(2) 0.0562(14) Uani 1 1 d . . . . .
H53 H 0.804824 1.160644 0.941479 0.067 Uiso 1 1 calc R U . . .
C20 C 1.1760(3) 0.6484(3) 0.5354(2) 0.0596(15) Uani 1 1 d . . . . .
H20A H 1.193303 0.644908 0.567250 0.071 Uiso 1 1 calc R U . . .
C28 C 0.7958(3) 0.9758(3) 1.1853(2) 0.0663(18) Uani 1 1 d . . . . .
H28 H 0.823564 0.979130 1.207303 0.080 Uiso 1 1 calc R U . . .
N21 N 0.7379(2) 0.8186(2) 0.4994(3) 0.083(2) Uani 1 1 d . . . . .
C138 C 0.6556(3) 0.5176(2) 0.8634(2) 0.0532(14) Uani 1 1 d . . . . .
C95 C 0.5303(3) 0.9536(3) 0.5550(3) 0.0620(16) Uani 1 1 d . . . . .
H95 H 0.502715 0.991972 0.562278 0.074 Uiso 1 1 calc R U . . .
C15 C 0.9399(3) 0.8538(3) 0.5916(2) 0.0619(17) Uani 1 1 d . . . . .
H15 H 0.928273 0.866275 0.557193 0.074 Uiso 1 1 calc R U . . .
N34 N 0.6194(3) 0.5479(3) 0.7769(2) 0.087(2) Uani 1 1 d . . . . .
C121 C 0.9420(4) 0.4545(3) 0.7522(2) 0.074(2) Uani 1 1 d . . . . .
H121 H 0.959365 0.449515 0.784369 0.089 Uiso 1 1 calc R U . . .
C127 C 0.6812(3) 0.2555(3) 0.9273(3) 0.072(2) Uani 1 1 d . . . . .
H127 H 0.649641 0.246869 0.948476 0.086 Uiso 1 1 calc R U . . .
C107 C 0.9754(4) 0.7262(3) 0.2295(2) 0.081(2) Uani 1 1 d . U . . .
H107 H 0.957363 0.725520 0.199246 0.097 Uiso 1 1 calc R U . . .
C74 C 1.1370(3) 0.1836(3) 0.8964(3) 0.0662(17) Uani 1 1 d . . . . .
H74 H 1.182280 0.160298 0.891525 0.079 Uiso 1 1 calc R U . . .
C30 C 0.7110(4) 0.9483(3) 1.1733(2) 0.0644(17) Uani 1 1 d . . . . .
H30 H 0.680965 0.933312 1.187451 0.077 Uiso 1 1 calc R U . . .
C2 C 0.5606(3) 1.1821(2) 1.0068(2) 0.0536(14) Uani 1 1 d . . . . .
H2A H 0.565043 1.171438 1.042435 0.064 Uiso 1 1 calc R U . . .
C4 C 0.5051(4) 1.2525(3) 0.9386(3) 0.079(2) Uani 1 1 d . . . . .
H4 H 0.471610 1.288677 0.927537 0.095 Uiso 1 1 calc R U . . .
C143 C 0.5230(3) 0.6350(3) 0.7558(2) 0.0637(16) Uani 1 1 d . U . . .
C73 C 1.1136(3) 0.2426(3) 0.9033(2) 0.0580(15) Uani 1 1 d . . . . .
H73 H 1.143343 0.258862 0.903818 0.070 Uiso 1 1 calc R U . . .
C152 C 0.2711(3) 0.9499(3) 0.4500(2) 0.0572(15) Uani 1 1 d . . . . .
H152 H 0.246815 0.989431 0.455017 0.069 Uiso 1 1 calc R U . . .
C36 C 0.5039(3) 0.9321(3) 0.8789(2) 0.0659(18) Uani 1 1 d . . . . .
C108 C 0.9638(4) 0.6956(3) 0.2760(2) 0.075(2) Uani 1 1 d . . . . .
H108 H 0.938784 0.674560 0.276795 0.090 Uiso 1 1 calc R U . . .
C155 C 0.3429(3) 0.8345(3) 0.4336(2) 0.0642(17) Uani 1 1 d . . . . .
H155 H 0.367069 0.795164 0.427689 0.077 Uiso 1 1 calc R U . . .
C105 C 1.0376(3) 0.7596(3) 0.2706(2) 0.0623(17) Uani 1 1 d . . . . .
H105 H 1.062668 0.780759 0.268822 0.075 Uiso 1 1 calc R U . . .
C117 C 0.9350(3) 0.4915(3) 0.6668(2) 0.0541(14) Uani 1 1 d . . . . .
C146 C 0.4429(3) 0.7179(3) 0.6855(2) 0.0591(15) Uani 1 1 d . . . . .
C118 C 0.8965(3) 0.4651(3) 0.6593(2) 0.0602(16) Uani 1 1 d . . . . .
H118 H 0.881104 0.469376 0.626478 0.072 Uiso 1 1 calc R U . . .
C54 C 0.9008(3) 1.1338(3) 0.9396(3) 0.0636(17) Uani 1 1 d . . . . .
H54 H 0.898978 1.171305 0.935576 0.076 Uiso 1 1 calc R U . . .
C134 C 0.7562(4) 0.4040(3) 1.1161(3) 0.078(2) Uani 1 1 d . . . . .
H134 H 0.713120 0.431099 1.124279 0.094 Uiso 1 1 calc R U . . .
C89 C 0.6999(3) 0.8728(3) 0.5101(2) 0.0566(15) Uani 1 1 d . . . . .
C79 C 1.1896(3) 0.8008(4) 0.3690(3) 0.076(2) Uani 1 1 d . . . . .
H79 H 1.226511 0.765451 0.376008 0.091 Uiso 1 1 calc R U . . .
C66 C 0.8221(4) 0.6293(3) 0.9584(4) 0.091(3) Uani 1 1 d . . . . .
H66 H 0.779778 0.659189 0.963418 0.109 Uiso 1 1 calc R U . . .
C82 C 1.0801(3) 0.9085(3) 0.3455(2) 0.0657(17) Uani 1 1 d . . . . .
H82 H 1.043927 0.944410 0.338501 0.079 Uiso 1 1 calc R U . . .
C64 C 0.8029(3) 0.7940(3) 0.9769(3) 0.076(2) Uani 1 1 d . . . . .
H64 H 0.760229 0.823012 0.983086 0.092 Uiso 1 1 calc R U . . .
C101 C 0.1040(3) 1.1143(3) 0.6928(3) 0.0729(18) Uani 1 1 d . U . . .
H101 H 0.061934 1.129117 0.709801 0.087 Uiso 1 1 calc R U . . .
C65 C 0.8771(3) 0.6396(2) 0.9596(3) 0.0572(15) Uani 1 1 d . . . . .
C116 C 0.9943(4) 0.5942(3) 0.5919(2) 0.076(2) Uani 1 1 d . . . . .
H116 H 1.015424 0.616780 0.597936 0.091 Uiso 1 1 calc R U . . .
C125 C 0.7365(4) 0.2564(3) 0.8457(3) 0.0692(18) Uani 1 1 d . . . . .
H125 H 0.744266 0.247319 0.811250 0.083 Uiso 1 1 calc R U . . .
C158 C 0.0730(3) 0.7982(3) 0.9592(3) 0.0612(16) Uani 1 1 d . . . . .
H158 H 0.082047 0.764182 0.981645 0.073 Uiso 1 1 calc R U . . .
C69 C 0.8304(3) 0.5751(3) 0.9498(3) 0.080(2) Uani 1 1 d . . . . .
H69 H 0.793600 0.568287 0.947041 0.096 Uiso 1 1 calc R U . . .
C3 C 0.5130(4) 1.2350(3) 0.9899(3) 0.077(2) Uani 1 1 d . . . . .
H3 H 0.485087 1.259963 1.014365 0.093 Uiso 1 1 calc R U . . .
C139 C 0.6021(3) 0.5654(3) 0.8804(3) 0.075(2) Uani 1 1 d . . . . .
H139 H 0.595130 0.571865 0.915565 0.090 Uiso 1 1 calc R U . . .
C92 C 0.6096(3) 0.8442(3) 0.5397(4) 0.096(3) Uani 1 1 d . . . . .
H92 H 0.639559 0.805372 0.536215 0.115 Uiso 1 1 calc R U . . .
C42 C 0.4294(3) 0.9373(3) 0.7569(2) 0.073(2) Uani 1 1 d . . . . .
H42 H 0.431634 0.949589 0.721467 0.087 Uiso 1 1 calc R U . . .
C106 C 1.0123(4) 0.7569(3) 0.2274(2) 0.075(2) Uani 1 1 d . U . . .
H106 H 1.019861 0.776052 0.195871 0.091 Uiso 1 1 calc R U . . .
C140 C 0.5591(3) 0.6034(3) 0.8450(2) 0.076(2) Uani 1 1 d . . . . .
H140 H 0.523078 0.636660 0.856093 0.091 Uiso 1 1 calc R U . . .
C99 C 0.2008(3) 1.1269(3) 0.6595(2) 0.0648(16) Uani 1 1 d . . . . .
H99 H 0.224083 1.149856 0.653677 0.078 Uiso 1 1 calc R U . . .
C132 C 0.8605(4) 0.3343(3) 1.1444(3) 0.078(2) Uani 1 1 d . . . . .
H132 H 0.888503 0.313746 1.171230 0.093 Uiso 1 1 calc R U . . .
C21 C 1.2150(3) 0.6044(3) 0.5007(3) 0.0687(17) Uani 1 1 d . . . . .
C159 C 0.8495(4) 0.1027(3) 0.5160(3) 0.0754(19) Uani 1 1 d . . . . .
H15A H 0.879584 0.120595 0.509167 0.113 Uiso 1 1 calc R U . . .
H15B H 0.828394 0.109683 0.550430 0.113 Uiso 1 1 calc R U . . .
H15C H 0.816390 0.119310 0.490754 0.113 Uiso 1 1 calc R U . . .
C145 C 0.4395(3) 0.7264(3) 0.7372(3) 0.0722(19) Uani 1 1 d . . . . .
H145 H 0.408720 0.762012 0.748691 0.087 Uiso 1 1 calc R U . . .
C29 C 0.7532(4) 0.9530(3) 1.2053(2) 0.078(2) Uani 1 1 d . . . . .
H29A H 0.752128 0.940471 1.240737 0.093 Uiso 1 1 calc R U . . .
N39 N 0.2046(4) 0.7551(3) 0.7533(3) 0.096(2) Uani 1 1 d . . . . .
C93 C 0.5450(3) 0.8576(3) 0.5550(3) 0.087(2) Uani 1 1 d . . . . .
H93 H 0.529347 0.828945 0.559668 0.105 Uiso 1 1 calc R U . . .
C56 C 0.9629(3) 1.0308(3) 0.9477(3) 0.0693(18) Uani 1 1 d . . . . .
H56 H 1.003719 0.998023 0.948231 0.083 Uiso 1 1 calc R U . . .
C55 C 0.9614(3) 1.0853(3) 0.9415(3) 0.077(2) Uani 1 1 d . . . . .
H55 H 1.000517 1.089755 0.938688 0.093 Uiso 1 1 calc R U . . .
C133 C 0.7962(4) 0.3711(4) 1.1558(3) 0.088(2) Uani 1 1 d . . . . .
H133 H 0.779291 0.374092 1.190370 0.106 Uiso 1 1 calc R U . . .
C153 C 0.2799(4) 0.9322(4) 0.4011(2) 0.0730(19) Uani 1 1 d . . . . .
H153 H 0.260621 0.959782 0.373326 0.088 Uiso 1 1 calc R U . . .
C90 C 0.7990(3) 0.8049(3) 0.4810(3) 0.074(2) Uani 1 1 d . . . . .
H90 H 0.825003 0.766791 0.472398 0.089 Uiso 1 1 calc R U . . .
C67 C 0.9439(3) 0.5434(3) 0.9481(3) 0.0690(18) Uani 1 1 d . . . . .
H67 H 0.986523 0.513383 0.944833 0.083 Uiso 1 1 calc R U . . .
C154 C 0.3161(4) 0.8755(4) 0.3925(3) 0.081(2) Uani 1 1 d . . . . .
H154 H 0.322914 0.864185 0.358857 0.098 Uiso 1 1 calc R U . . .
C43 C 0.4687(4) 0.9435(4) 0.7904(2) 0.087(3) Uani 1 1 d . . . . .
H43 H 0.497770 0.960092 0.778158 0.104 Uiso 1 1 calc R U . . .
C157 C 0.1889(3) 0.7713(3) 0.9535(3) 0.076(2) Uani 1 1 d . . . . .
H15D H 0.187901 0.741368 0.980065 0.113 Uiso 1 1 calc R U . . .
H15E H 0.210666 0.791839 0.965805 0.113 Uiso 1 1 calc R U . . .
H15F H 0.212739 0.753548 0.922544 0.113 Uiso 1 1 calc R U . . .
C142 C 0.6638(4) 0.5114(3) 0.8126(3) 0.081(2) Uani 1 1 d . . . . .
H142 H 0.701834 0.480410 0.800465 0.097 Uiso 1 1 calc R U . . .
C147 C 0.4873(4) 0.6650(3) 0.6703(3) 0.089(3) Uani 1 1 d . . . . .
H147 H 0.490657 0.656701 0.635949 0.106 Uiso 1 1 calc R U . . .
C100 C 0.1385(4) 1.1484(3) 0.6839(3) 0.0770(19) Uani 1 1 d . U . . .
H100 H 0.119349 1.186197 0.694417 0.092 Uiso 1 1 calc R U . . .
C80 C 1.1944(4) 0.8486(4) 0.3352(3) 0.084(2) Uani 1 1 d . U . . .
H80 H 1.235973 0.843711 0.320297 0.100 Uiso 1 1 calc R U . . .
C81 C 1.1421(4) 0.9001(4) 0.3239(3) 0.082(2) Uani 1 1 d . U . . .
H81 H 1.147744 0.929667 0.301658 0.099 Uiso 1 1 calc R U . . .
O27 O 0.2399(6) 0.7694(4) 0.8229(3) 0.170(4) Uani 1 1 d . . . . .
C126 C 0.6945(4) 0.2407(3) 0.8779(3) 0.077(2) Uani 1 1 d . . . . .
H126 H 0.674731 0.219736 0.866059 0.092 Uiso 1 1 calc R U . . .
C160 C 0.9330(5) 0.0077(4) 0.5513(3) 0.100(3) Uani 1 1 d . . . . .
H16A H 0.910042 0.004083 0.584279 0.149 Uiso 1 1 calc R U . . .
H16B H 0.959406 0.027987 0.554774 0.149 Uiso 1 1 calc R U . . .
H16C H 0.961230 -0.030614 0.540647 0.149 Uiso 1 1 calc R U . . .
C38 C 0.5875(4) 0.9558(5) 0.8872(3) 0.108(3) Uani 1 1 d . . . . .
H38 H 0.619803 0.967404 0.871808 0.129 Uiso 1 1 calc R U . . .
C144 C 0.5271(4) 0.6238(3) 0.7064(3) 0.093(2) Uani 1 1 d . U . . .
H144 H 0.557581 0.587389 0.696233 0.111 Uiso 1 1 calc R U . . .
C156 C 0.1118(4) 0.8679(3) 0.9130(4) 0.104(3) Uani 1 1 d . . . . .
H15G H 0.065125 0.892732 0.911859 0.156 Uiso 1 1 calc R U . . .
H15H H 0.131322 0.861648 0.878086 0.156 Uiso 1 1 calc R U . . .
H15I H 0.132152 0.886500 0.929975 0.156 Uiso 1 1 calc R U . . .
C22 C 1.2752(4) 0.5593(5) 0.5163(4) 0.109(3) Uani 1 1 d . . . . .
H22 H 1.289279 0.559914 0.548460 0.130 Uiso 1 1 calc R U . . .
C25 C 1.2305(4) 0.5549(4) 0.4257(4) 0.112(3) Uani 1 1 d . . . . .
H25 H 1.217206 0.550808 0.394391 0.134 Uiso 1 1 calc R U . . .
C40 C 0.2667(6) 0.7390(5) 0.7257(4) 0.132(4) Uani 1 1 d . . . . .
H40A H 0.286603 0.697528 0.722402 0.198 Uiso 1 1 calc R U . . .
H40B H 0.294774 0.748224 0.744261 0.198 Uiso 1 1 calc R U . . .
H40C H 0.261049 0.760057 0.691589 0.198 Uiso 1 1 calc R U . . .
C163 C 0.1526(6) 0.7555(5) 0.7280(4) 0.152(5) Uani 1 1 d . . . . .
H16D H 0.144494 0.782502 0.697098 0.228 Uiso 1 1 calc R U . . .
H16E H 0.113228 0.767361 0.751079 0.228 Uiso 1 1 calc R U . . .
H16F H 0.164416 0.716774 0.718634 0.228 Uiso 1 1 calc R U . . .
C164 C 0.1949(7) 0.7708(5) 0.7998(4) 0.136(5) Uani 1 1 d . . . . .
H164 H 0.152603 0.783580 0.816278 0.163 Uiso 1 1 calc R U . . .
C24 C 1.2903(6) 0.5121(6) 0.4454(5) 0.150(4) Uani 1 1 d . U . . .
H24 H 1.314761 0.479355 0.427178 0.180 Uiso 1 1 calc R U . . .
C23 C 1.3131(5) 0.5160(5) 0.4879(5) 0.140(5) Uani 1 1 d . . . . .
H23A H 1.354929 0.488996 0.497936 0.168 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ce1 O1 2.215(3) . ?
Ce1 O9 2.214(3) . ?
Ce1 O10 2.466(3) . ?
Ce1 O5 2.222(3) . ?
Ce1 O2 2.368(3) . ?
Ce1 O6 2.380(3) . ?
Ce1 N14 2.679(4) . ?
Ce1 N1 2.652(4) . ?
Ce1 N7 2.679(4) . ?
Ce4 O12 2.212(3) . ?
Ce4 O24 2.203(3) . ?
Ce4 O11 2.459(3) . ?
Ce4 O23 2.384(3) . ?
Ce4 O20 2.224(3) . ?
Ce4 O19 2.490(3) . ?
Ce4 N18 2.659(4) . ?
Ce4 N36 2.633(4) . ?
Ce4 N30 2.672(4) . ?
Ce2 O3 2.338(3) . ?
Ce2 O4 2.204(4) . ?
Ce2 O14 2.525(3) . ?
Ce2 O17 2.200(3) . ?
Ce2 O13 2.224(3) . ?
Ce2 O18 2.448(3) . ?
Ce2 N25 2.667(4) . ?
Ce2 N19 2.628(4) . ?
Ce2 N6 2.599(4) . ?
Ce3 O21 2.207(3) . ?
Ce3 O16 2.202(3) . ?
Ce3 O8 2.234(3) . ?
Ce3 O15 2.492(3) . ?
Ce3 O7 2.481(3) . ?
Ce3 O22 2.323(3) . ?
Ce3 N12 2.642(4) . ?
Ce3 N24 2.703(4) . ?
Ce3 N31 2.618(5) . ?
O12 C77 1.320(6) . ?
O21 C151 1.327(6) . ?
O1 C1 1.318(6) . ?
O24 C130 1.306(6) . ?
O9 C52 1.297(6) . ?
O11 C70 1.256(6) . ?
O16 C103 1.318(6) . ?
O8 C51 1.322(6) . ?
O15 C96 1.216(6) . ?
O3 C19 1.264(6) . ?
O10 C59 1.228(6) . ?
O4 C26 1.278(7) . ?
O5 C162 1.317(6) . ?
O23 C137 1.266(6) . ?
O20 C129 1.315(6) . ?
O19 C122 1.243(6) . ?
O14 C85 1.256(6) . ?
O2 C8 1.298(6) . ?
O17 C104 1.314(7) . ?
O13 C78 1.303(6) . ?
O18 C111 1.272(6) . ?
O6 C33 1.249(6) . ?
O7 C44 1.252(6) . ?
O22 C148 1.312(7) . ?
N12 N11 1.412(5) . ?
N12 C45 1.273(6) . ?
N14 N40 1.381(5) . ?
N14 C58 1.258(6) . ?
N8 H8 0.8700 . ?
N8 N7 1.399(5) . ?
N8 C33 1.321(6) . ?
N11 H11 0.8700 . ?
N11 C44 1.332(6) . ?
N25 N26 1.382(6) . ?
N25 C110 1.316(6) . ?
N19 N20 1.418(5) . ?
N19 C84 1.282(6) . ?
N1 N2 1.384(6) . ?
N1 C7 1.282(7) . ?
N17 H17 0.8700 . ?
N17 N18 1.423(5) . ?
N17 C70 1.327(7) . ?
N20 H20 0.8700 . ?
N20 C85 1.307(6) . ?
O26 C161 1.234(7) . ?
N18 C71 1.298(7) . ?
N7 C32 1.282(6) . ?
N40 H40 0.8700 . ?
N40 C59 1.347(6) . ?
N36 N13 1.415(6) . ?
N36 C136 1.282(7) . ?
N5 H5 0.8700 . ?
N5 N6 1.401(6) . ?
N5 C19 1.298(7) . ?
N30 N29 1.388(5) . ?
N30 C123 1.285(7) . ?
N24 N23 1.390(6) . ?
N24 C97 1.281(7) . ?
N31 N32 1.390(6) . ?
N31 C149 1.286(7) . ?
N10 C165 1.353(6) . ?
N10 C39 1.325(7) . ?
N6 C20 1.288(8) . ?
N29 H29 0.8700 . ?
N29 C122 1.324(7) . ?
N26 H26 0.8700 . ?
N26 C111 1.316(7) . ?
N32 H32 0.8700 . ?
N32 C148 1.285(7) . ?
N23 H23 0.8700 . ?
N23 C96 1.346(7) . ?
C103 C98 1.401(8) . ?
C103 C102 1.397(7) . ?
N2 H2 0.8700 . ?
N2 C8 1.304(7) . ?
N13 H13 0.8700 . ?
N13 C137 1.292(7) . ?
C46 C51 1.421(7) . ?
C46 C45 1.420(7) . ?
C46 C47 1.401(7) . ?
C162 C31 1.391(8) . ?
C162 C27 1.419(7) . ?
C9 H9 0.9400 . ?
C9 C37 1.372(7) . ?
C9 C34 1.385(7) . ?
C51 C50 1.394(6) . ?
C77 C72 1.416(7) . ?
C77 C76 1.385(7) . ?
C19 C16 1.504(7) . ?
C151 C150 1.406(8) . ?
C151 C152 1.393(7) . ?
C130 C135 1.430(8) . ?
C130 C131 1.400(7) . ?
C70 C68 1.473(7) . ?
N38 C161 1.300(7) . ?
N38 C159 1.450(8) . ?
N38 C160 1.464(9) . ?
N3 C11 1.387(8) . ?
N3 C10 1.353(7) . ?
C120 C122 1.498(7) . ?
C120 C119 1.392(8) . ?
C120 C121 1.369(8) . ?
C45 H45 0.9400 . ?
C44 C41 1.475(6) . ?
C58 H58 0.9400 . ?
C58 C57 1.464(7) . ?
C83 C84 1.435(7) . ?
C83 C78 1.416(8) . ?
C83 C82 1.402(7) . ?
C165 H165 0.9400 . ?
C165 C41 1.352(7) . ?
C47 H47 0.9400 . ?
C47 C48 1.375(8) . ?
C71 H71 0.9400 . ?
C71 C72 1.430(7) . ?
N22 C91 1.324(7) . ?
N22 C95 1.327(7) . ?
C59 C60 1.477(7) . ?
C96 C94 1.516(7) . ?
C35 C8 1.501(7) . ?
C35 C10 1.400(8) . ?
C35 C13 1.378(9) . ?
C52 C57 1.407(8) . ?
C52 C53 1.418(7) . ?
C37 H37 0.9400 . ?
C37 C36 1.371(8) . ?
N27 C115 1.336(8) . ?
N27 C113 1.347(7) . ?
C6 C1 1.401(7) . ?
C6 C7 1.454(8) . ?
C6 C5 1.399(8) . ?
C84 H84 0.9400 . ?
C78 C79 1.441(8) . ?
C85 C86 1.460(7) . ?
C1 C2 1.395(7) . ?
C50 H50 0.9400 . ?
C50 C49 1.392(8) . ?
C72 C73 1.408(8) . ?
O25 C158 1.244(8) . ?
C33 C34 1.484(7) . ?
N4 C14 1.359(9) . ?
N4 C17 1.392(8) . ?
C60 C61 1.387(8) . ?
C60 C64 1.356(8) . ?
C150 C149 1.470(8) . ?
C150 C155 1.387(8) . ?
C86 C87 1.372(8) . ?
C86 C90 1.424(8) . ?
C11 C12 1.371(8) . ?
C11 C14 1.462(8) . ?
C7 H7 0.9400 . ?
C31 C32 1.429(7) . ?
C31 C30 1.408(8) . ?
C104 C109 1.401(9) . ?
C104 C105 1.430(8) . ?
C135 C136 1.444(8) . ?
C135 C134 1.387(8) . ?
C12 H12 0.9400 . ?
C12 C13 1.346(8) . ?
C111 C112 1.482(7) . ?
C76 H76 0.9400 . ?
C76 C75 1.383(8) . ?
C129 C124 1.414(8) . ?
C129 C128 1.414(7) . ?
C137 C138 1.495(7) . ?
C68 C69 1.374(8) . ?
C68 C67 1.363(8) . ?
C88 H88 0.9400 . ?
C88 C87 1.386(7) . ?
C88 C89 1.398(8) . ?
C41 C42 1.368(7) . ?
C109 C110 1.448(8) . ?
C109 C108 1.422(8) . ?
C123 H123 0.9400 . ?
C123 C124 1.449(7) . ?
C110 H110 0.9400 . ?
C34 C38 1.385(8) . ?
C149 H149 0.9400 . ?
C124 C125 1.419(8) . ?
C98 C97 1.450(8) . ?
C98 C99 1.419(8) . ?
N37 C158 1.329(7) . ?
N37 C157 1.459(8) . ?
N37 C156 1.462(8) . ?
N16 C65 1.331(8) . ?
N16 C67 1.361(7) . ?
C32 H32A 0.9400 . ?
C57 C56 1.406(8) . ?
N15 C63 1.331(8) . ?
N15 C64 1.369(7) . ?
C27 H27 0.9400 . ?
C27 C28 1.380(9) . ?
C102 H102 0.9400 . ?
C102 C101 1.358(9) . ?
C39 C36 1.496(7) . ?
C39 C43 1.368(8) . ?
C131 H131 0.9400 . ?
C131 C132 1.378(9) . ?
C14 C18 1.343(8) . ?
C87 H87 0.9400 . ?
N33 C143 1.327(8) . ?
N33 C145 1.348(8) . ?
C62 H62 0.9400 . ?
C62 C63 1.368(8) . ?
C62 C61 1.395(7) . ?
C16 C17 1.395(8) . ?
C16 C15 1.387(9) . ?
C161 H161 0.9400 . ?
C63 C65 1.466(7) . ?
C148 C146 1.497(8) . ?
C119 H119 0.9400 . ?
C119 C118 1.375(7) . ?
C94 C95 1.360(8) . ?
C94 C93 1.379(9) . ?
C136 H136 0.9400 . ?
C115 C114 1.353(8) . ?
C115 C117 1.490(7) . ?
C112 C113 1.383(8) . ?
C112 C116 1.386(8) . ?
C18 H18 0.9400 . ?
C18 C15 1.366(8) . ?
C97 H97 0.9400 . ?
C128 H128 0.9400 . ?
C128 C127 1.376(9) . ?
C114 H114 0.9400 . ?
C114 C116 1.346(8) . ?
C5 H5A 0.9400 . ?
C5 C4 1.359(9) . ?
C10 H10 0.9400 . ?
N35 C36 1.351(8) . ?
N35 C38 1.324(8) . ?
C61 H61 0.9400 . ?
C26 C21 1.431(9) . ?
C26 C25 1.391(10) . ?
C113 H113 0.9400 . ?
C91 C89 1.499(7) . ?
C91 C92 1.365(9) . ?
C75 H75 0.9400 . ?
C75 C74 1.361(9) . ?
C17 H17A 0.9400 . ?
C49 H49 0.9400 . ?
C49 C48 1.373(9) . ?
C13 H13A 0.9400 . ?
C141 N34 1.335(8) . ?
C141 C143 1.478(8) . ?
C141 C140 1.356(9) . ?
N28 C121 1.345(7) . ?
N28 C117 1.346(8) . ?
C48 H48 0.9400 . ?
C53 H53 0.9400 . ?
C53 C54 1.343(8) . ?
C20 H20A 0.9400 . ?
C20 C21 1.451(9) . ?
C28 H28 0.9400 . ?
C28 C29 1.362(10) . ?
N21 C89 1.326(8) . ?
N21 C90 1.321(8) . ?
C138 C139 1.377(8) . ?
C138 C142 1.343(9) . ?
C95 H95 0.9400 . ?
C15 H15 0.9400 . ?
N34 C142 1.385(8) . ?
C121 H121 0.9400 . ?
C127 H127 0.9400 . ?
C127 C126 1.361(10) . ?
C107 H107 0.9400 . ?
C107 C108 1.419(10) . ?
C107 C106 1.375(11) . ?
C74 H74 0.9400 . ?
C74 C73 1.403(8) . ?
C30 H30 0.9400 . ?
C30 C29 1.400(9) . ?
C2 H2A 0.9400 . ?
C2 C3 1.368(9) . ?
C4 H4 0.9400 . ?
C4 C3 1.363(10) . ?
C143 C144 1.347(10) . ?
C73 H73 0.9400 . ?
C152 H152 0.9400 . ?
C152 C153 1.379(9) . ?
C108 H108 0.9400 . ?
C155 H155 0.9400 . ?
C155 C154 1.384(10) . ?
C105 H105 0.9400 . ?
C105 C106 1.351(9) . ?
C117 C118 1.367(8) . ?
C146 C145 1.388(9) . ?
C146 C147 1.370(9) . ?
C118 H118 0.9400 . ?
C54 H54 0.9400 . ?
C54 C55 1.396(9) . ?
C134 H134 0.9400 . ?
C134 C133 1.389(10) . ?
C79 H79 0.9400 . ?
C79 C80 1.452(10) . ?
C66 H66 0.9400 . ?
C66 C65 1.392(9) . ?
C66 C69 1.371(8) . ?
C82 H82 0.9400 . ?
C82 C81 1.389(9) . ?
C64 H64 0.9400 . ?
C101 H101 0.9400 . ?
C101 C100 1.396(10) . ?
C116 H116 0.9400 . ?
C125 H125 0.9400 . ?
C125 C126 1.355(9) . ?
C158 H158 0.9400 . ?
C69 H69 0.9400 . ?
C3 H3 0.9400 . ?
C139 H139 0.9400 . ?
C139 C140 1.377(8) . ?
C92 H92 0.9400 . ?
C92 C93 1.375(9) . ?
C42 H42 0.9400 . ?
C42 C43 1.393(8) . ?
C106 H106 0.9400 . ?
C140 H140 0.9400 . ?
C99 H99 0.9400 . ?
C99 C100 1.384(9) . ?
C132 H132 0.9400 . ?
C132 C133 1.371(10) . ?
C21 C22 1.411(10) . ?
C159 H15A 0.9700 . ?
C159 H15B 0.9700 . ?
C159 H15C 0.9700 . ?
C145 H145 0.9400 . ?
C29 H29A 0.9400 . ?
N39 C40 1.419(12) . ?
N39 C163 1.418(11) . ?
N39 C164 1.299(12) . ?
C93 H93 0.9400 . ?
C56 H56 0.9400 . ?
C56 C55 1.374(8) . ?
C55 H55 0.9400 . ?
C133 H133 0.9400 . ?
C153 H153 0.9400 . ?
C153 C154 1.360(11) . ?
C90 H90 0.9400 . ?
C67 H67 0.9400 . ?
C154 H154 0.9400 . ?
C43 H43 0.9400 . ?
C157 H15D 0.9700 . ?
C157 H15E 0.9700 . ?
C157 H15F 0.9700 . ?
C142 H142 0.9400 . ?
C147 H147 0.9400 . ?
C147 C144 1.384(9) . ?
C100 H100 0.9400 . ?
C80 H80 0.9400 . ?
C80 C81 1.359(11) . ?
C81 H81 0.9400 . ?
O27 C164 1.233(13) . ?
C126 H126 0.9400 . ?
C160 H16A 0.9700 . ?
C160 H16B 0.9700 . ?
C160 H16C 0.9700 . ?
C38 H38 0.9400 . ?
C144 H144 0.9400 . ?
C156 H15G 0.9700 . ?
C156 H15H 0.9700 . ?
C156 H15I 0.9700 . ?
C22 H22 0.9400 . ?
C22 C23 1.330(12) . ?
C25 H25 0.9400 . ?
C25 C24 1.421(13) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 H40C 0.9700 . ?
C163 H16D 0.9700 . ?
C163 H16E 0.9700 . ?
C163 H16F 0.9700 . ?
C164 H164 0.9400 . ?
C24 H24 0.9400 . ?
C24 C23 1.314(14) . ?
C23 H23A 0.9400 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ce1 O10 142.25(12) . . ?
O1 Ce1 O5 86.90(13) . . ?
O1 Ce1 O2 130.91(13) . . ?
O1 Ce1 O6 82.62(13) . . ?
O1 Ce1 N14 150.13(12) . . ?
O1 Ce1 N1 69.64(13) . . ?
O1 Ce1 N7 78.56(13) . . ?
O9 Ce1 O1 86.11(13) . . ?
O9 Ce1 O10 129.59(12) . . ?
O9 Ce1 O5 83.91(14) . . ?
O9 Ce1 O2 86.36(13) . . ?
O9 Ce1 O6 144.36(13) . . ?
O9 Ce1 N14 68.54(12) . . ?
O9 Ce1 N1 76.24(13) . . ?
O9 Ce1 N7 147.95(13) . . ?
O10 Ce1 N14 61.10(11) . . ?
O10 Ce1 N1 124.43(12) . . ?
O10 Ce1 N7 64.41(12) . . ?
O5 Ce1 O10 85.61(13) . . ?
O5 Ce1 O2 140.11(14) . . ?
O5 Ce1 O6 128.81(13) . . ?
O5 Ce1 N14 75.32(13) . . ?
O5 Ce1 N1 149.95(13) . . ?
O5 Ce1 N7 67.44(13) . . ?
O2 Ce1 O10 71.37(12) . . ?
O2 Ce1 O6 76.09(13) . . ?
O2 Ce1 N14 65.13(13) . . ?
O2 Ce1 N1 61.45(13) . . ?
O2 Ce1 N7 124.80(12) . . ?
O6 Ce1 O10 73.73(13) . . ?
O6 Ce1 N14 127.21(12) . . ?
O6 Ce1 N1 68.13(12) . . ?
O6 Ce1 N7 61.38(11) . . ?
N14 Ce1 N7 114.78(12) . . ?
N1 Ce1 N14 116.50(12) . . ?
N1 Ce1 N7 122.71(12) . . ?
O12 Ce4 O11 129.30(12) . . ?
O12 Ce4 O23 141.90(13) . . ?
O12 Ce4 O20 87.44(12) . . ?
O12 Ce4 O19 85.65(12) . . ?
O12 Ce4 N18 67.78(12) . . ?
O12 Ce4 N36 148.53(12) . . ?
O12 Ce4 N30 75.83(13) . . ?
O24 Ce4 O12 85.53(13) . . ?
O24 Ce4 O11 82.31(13) . . ?
O24 Ce4 O23 131.13(13) . . ?
O24 Ce4 O20 87.66(13) . . ?
O24 Ce4 O19 141.43(12) . . ?
O24 Ce4 N18 77.57(13) . . ?
O24 Ce4 N36 69.43(13) . . ?
O24 Ce4 N30 149.74(13) . . ?
O11 Ce4 O19 74.69(12) . . ?
O11 Ce4 N18 61.54(12) . . ?
O11 Ce4 N36 67.47(12) . . ?
O11 Ce4 N30 127.92(12) . . ?
O23 Ce4 O11 74.04(12) . . ?
O23 Ce4 O19 71.26(12) . . ?
O23 Ce4 N18 123.10(12) . . ?
O23 Ce4 N36 62.13(13) . . ?
O23 Ce4 N30 66.62(13) . . ?
O20 Ce4 O11 140.52(12) . . ?
O20 Ce4 O23 84.64(13) . . ?
O20 Ce4 O19 129.30(12) . . ?
O20 Ce4 N18 151.82(13) . . ?
O20 Ce4 N36 73.24(13) . . ?
O20 Ce4 N30 68.16(12) . . ?
O19 Ce4 N18 64.35(12) . . ?
O19 Ce4 N36 125.81(12) . . ?
O19 Ce4 N30 61.44(12) . . ?
N18 Ce4 N30 115.50(13) . . ?
N36 Ce4 N18 121.78(13) . . ?
N36 Ce4 N30 117.19(14) . . ?
O3 Ce2 O14 70.03(12) . . ?
O3 Ce2 O18 76.02(13) . . ?
O3 Ce2 N25 123.44(13) . . ?
O3 Ce2 N19 66.12(12) . . ?
O3 Ce2 N6 61.70(14) . . ?
O4 Ce2 O3 131.56(13) . . ?
O4 Ce2 O14 139.51(13) . . ?
O4 Ce2 O13 89.04(14) . . ?
O4 Ce2 O18 80.26(13) . . ?
O4 Ce2 N25 77.25(14) . . ?
O4 Ce2 N19 152.32(13) . . ?
O4 Ce2 N6 70.23(14) . . ?
O14 Ce2 N25 63.49(13) . . ?
O14 Ce2 N19 61.00(12) . . ?
O14 Ce2 N6 122.22(13) . . ?
O17 Ce2 O3 140.89(14) . . ?
O17 Ce2 O4 86.13(14) . . ?
O17 Ce2 O14 87.81(13) . . ?
O17 Ce2 O13 80.79(14) . . ?
O17 Ce2 O18 128.66(13) . . ?
O17 Ce2 N25 67.68(13) . . ?
O17 Ce2 N19 75.02(13) . . ?
O17 Ce2 N6 149.94(14) . . ?
O13 Ce2 O3 88.78(13) . . ?
O13 Ce2 O14 129.29(13) . . ?
O13 Ce2 O18 147.20(13) . . ?
O13 Ce2 N25 146.16(13) . . ?
O13 Ce2 N19 68.32(13) . . ?
O13 Ce2 N6 80.51(14) . . ?
O18 Ce2 O14 72.69(12) . . ?
O18 Ce2 N25 61.07(12) . . ?
O18 Ce2 N19 127.37(13) . . ?
O18 Ce2 N6 66.68(13) . . ?
N19 Ce2 N25 112.60(13) . . ?
N6 Ce2 N25 121.77(13) . . ?
N6 Ce2 N19 118.72(14) . . ?
O21 Ce3 O8 89.26(13) . . ?
O21 Ce3 O15 79.20(12) . . ?
O21 Ce3 O7 139.73(12) . . ?
O21 Ce3 O22 132.48(14) . . ?
O21 Ce3 N12 150.35(12) . . ?
O21 Ce3 N24 80.20(13) . . ?
O21 Ce3 N31 70.49(13) . . ?
O16 Ce3 O21 86.08(13) . . ?
O16 Ce3 O8 79.43(13) . . ?
O16 Ce3 O15 126.94(12) . . ?
O16 Ce3 O7 89.98(13) . . ?
O16 Ce3 O22 139.05(13) . . ?
O16 Ce3 N12 71.01(13) . . ?
O16 Ce3 N24 66.32(12) . . ?
O16 Ce3 N31 149.73(13) . . ?
O8 Ce3 O15 149.65(13) . . ?
O8 Ce3 O7 129.31(12) . . ?
O8 Ce3 O22 86.87(14) . . ?
O8 Ce3 N12 68.66(12) . . ?
O8 Ce3 N24 144.63(13) . . ?
O8 Ce3 N31 81.32(13) . . ?
O15 Ce3 N12 129.60(11) . . ?
O15 Ce3 N24 61.05(12) . . ?
O15 Ce3 N31 68.39(12) . . ?
O7 Ce3 O15 71.46(12) . . ?
O7 Ce3 N12 61.07(11) . . ?
O7 Ce3 N24 61.74(12) . . ?
O7 Ce3 N31 120.29(13) . . ?
O22 Ce3 O15 80.79(13) . . ?
O22 Ce3 O7 69.45(13) . . ?
O22 Ce3 N12 68.06(13) . . ?
O22 Ce3 N24 124.81(13) . . ?
O22 Ce3 N31 62.10(13) . . ?
N12 Ce3 N24 106.11(12) . . ?
N31 Ce3 N12 122.38(13) . . ?
N31 Ce3 N24 125.10(13) . . ?
C77 O12 Ce4 149.8(3) . . ?
C151 O21 Ce3 147.5(3) . . ?
C1 O1 Ce1 148.1(3) . . ?
C130 O24 Ce4 148.4(3) . . ?
C52 O9 Ce1 149.2(3) . . ?
C70 O11 Ce4 125.7(3) . . ?
C103 O16 Ce3 146.8(3) . . ?
C51 O8 Ce3 136.9(3) . . ?
C96 O15 Ce3 124.7(3) . . ?
C19 O3 Ce2 124.9(4) . . ?
C59 O10 Ce1 125.2(3) . . ?
C26 O4 Ce2 147.3(4) . . ?
C162 O5 Ce1 149.2(3) . . ?
C137 O23 Ce4 124.7(3) . . ?
C129 O20 Ce4 149.0(3) . . ?
C122 O19 Ce4 123.7(3) . . ?
C85 O14 Ce2 121.1(3) . . ?
C8 O2 Ce1 124.6(3) . . ?
C104 O17 Ce2 149.8(4) . . ?
C78 O13 Ce2 139.7(3) . . ?
C111 O18 Ce2 125.8(3) . . ?
C33 O6 Ce1 126.9(3) . . ?
C44 O7 Ce3 124.9(3) . . ?
C148 O22 Ce3 124.6(3) . . ?
N11 N12 Ce3 114.7(3) . . ?
C45 N12 Ce3 129.2(3) . . ?
C45 N12 N11 115.9(4) . . ?
N40 N14 Ce1 113.8(3) . . ?
C58 N14 Ce1 130.2(3) . . ?
C58 N14 N40 115.6(4) . . ?
N7 N8 H8 122.5 . . ?
C33 N8 H8 122.5 . . ?
C33 N8 N7 114.9(4) . . ?
N12 N11 H11 121.8 . . ?
C44 N11 N12 116.5(4) . . ?
C44 N11 H11 121.8 . . ?
N26 N25 Ce2 115.0(3) . . ?
C110 N25 Ce2 130.9(4) . . ?
C110 N25 N26 113.8(4) . . ?
N20 N19 Ce2 113.9(3) . . ?
C84 N19 Ce2 131.6(4) . . ?
C84 N19 N20 114.4(5) . . ?
N2 N1 Ce1 116.9(3) . . ?
C7 N1 Ce1 129.6(4) . . ?
C7 N1 N2 113.4(4) . . ?
N18 N17 H17 121.9 . . ?
C70 N17 H17 121.9 . . ?
C70 N17 N18 116.3(4) . . ?
N19 N20 H20 121.4 . . ?
C85 N20 N19 117.1(4) . . ?
C85 N20 H20 121.4 . . ?
N17 N18 Ce4 114.6(3) . . ?
C71 N18 Ce4 132.1(3) . . ?
C71 N18 N17 113.0(4) . . ?
N8 N7 Ce1 113.8(3) . . ?
C32 N7 Ce1 131.7(3) . . ?
C32 N7 N8 114.3(4) . . ?
N14 N40 H40 121.4 . . ?
C59 N40 N14 117.2(4) . . ?
C59 N40 H40 121.4 . . ?
N13 N36 Ce4 114.5(3) . . ?
C136 N36 Ce4 130.7(4) . . ?
C136 N36 N13 114.7(4) . . ?
N6 N5 H5 124.6 . . ?
C19 N5 H5 124.6 . . ?
C19 N5 N6 110.7(4) . . ?
N29 N30 Ce4 114.0(3) . . ?
C123 N30 Ce4 131.8(4) . . ?
C123 N30 N29 114.0(5) . . ?
N23 N24 Ce3 114.2(3) . . ?
C97 N24 Ce3 130.6(4) . . ?
C97 N24 N23 114.3(5) . . ?
N32 N31 Ce3 116.3(3) . . ?
C149 N31 Ce3 130.2(4) . . ?
C149 N31 N32 113.2(5) . . ?
C39 N10 C165 117.2(5) . . ?
N5 N6 Ce2 116.9(3) . . ?
C20 N6 Ce2 129.9(4) . . ?
C20 N6 N5 113.2(5) . . ?
N30 N29 H29 121.1 . . ?
C122 N29 N30 117.8(4) . . ?
C122 N29 H29 121.1 . . ?
N25 N26 H26 121.3 . . ?
C111 N26 N25 117.4(4) . . ?
C111 N26 H26 121.3 . . ?
N31 N32 H32 123.8 . . ?
C148 N32 N31 112.3(5) . . ?
C148 N32 H32 123.8 . . ?
N24 N23 H23 121.9 . . ?
C96 N23 N24 116.2(4) . . ?
C96 N23 H23 121.9 . . ?
O16 C103 C98 120.2(5) . . ?
O16 C103 C102 119.6(5) . . ?
C102 C103 C98 120.1(6) . . ?
N1 N2 H2 124.0 . . ?
C8 N2 N1 112.0(4) . . ?
C8 N2 H2 124.0 . . ?
N36 N13 H13 122.9 . . ?
C137 N13 N36 114.2(4) . . ?
C137 N13 H13 122.9 . . ?
C45 C46 C51 123.6(5) . . ?
C47 C46 C51 119.1(4) . . ?
C47 C46 C45 117.3(5) . . ?
O5 C162 C31 122.4(4) . . ?
O5 C162 C27 117.4(5) . . ?
C31 C162 C27 120.3(5) . . ?
C37 C9 H9 120.2 . . ?
C37 C9 C34 119.5(5) . . ?
C34 C9 H9 120.2 . . ?
O8 C51 C46 122.4(4) . . ?
O8 C51 C50 119.2(5) . . ?
C50 C51 C46 118.4(5) . . ?
O12 C77 C72 121.6(4) . . ?
O12 C77 C76 120.7(5) . . ?
C76 C77 C72 117.7(5) . . ?
O3 C19 N5 125.3(5) . . ?
O3 C19 C16 116.2(5) . . ?
N5 C19 C16 118.5(5) . . ?
O21 C151 C150 121.7(5) . . ?
O21 C151 C152 119.6(5) . . ?
C152 C151 C150 118.7(5) . . ?
O24 C130 C135 122.1(5) . . ?
O24 C130 C131 120.4(5) . . ?
C131 C130 C135 117.4(5) . . ?
O11 C70 N17 121.7(5) . . ?
O11 C70 C68 120.5(5) . . ?
N17 C70 C68 117.8(5) . . ?
C161 N38 C159 120.8(6) . . ?
C161 N38 C160 122.3(6) . . ?
C159 N38 C160 116.6(6) . . ?
C10 N3 C11 118.6(5) . . ?
C119 C120 C122 123.7(5) . . ?
C121 C120 C122 118.2(5) . . ?
C121 C120 C119 118.1(5) . . ?
N12 C45 C46 124.8(5) . . ?
N12 C45 H45 117.6 . . ?
C46 C45 H45 117.6 . . ?
O7 C44 N11 120.7(4) . . ?
O7 C44 C41 120.9(4) . . ?
N11 C44 C41 118.5(4) . . ?
N14 C58 H58 116.9 . . ?
N14 C58 C57 126.2(5) . . ?
C57 C58 H58 116.9 . . ?
C78 C83 C84 122.1(5) . . ?
C82 C83 C84 116.4(6) . . ?
C82 C83 C78 121.4(5) . . ?
N10 C165 H165 118.3 . . ?
C41 C165 N10 123.4(5) . . ?
C41 C165 H165 118.3 . . ?
C46 C47 H47 119.2 . . ?
C48 C47 C46 121.5(5) . . ?
C48 C47 H47 119.2 . . ?
N18 C71 H71 117.8 . . ?
N18 C71 C72 124.5(5) . . ?
C72 C71 H71 117.8 . . ?
C91 N22 C95 116.4(5) . . ?
O10 C59 N40 121.2(5) . . ?
O10 C59 C60 120.0(5) . . ?
N40 C59 C60 118.8(5) . . ?
O15 C96 N23 123.7(4) . . ?
O15 C96 C94 119.4(5) . . ?
N23 C96 C94 116.8(4) . . ?
C10 C35 C8 123.7(5) . . ?
C13 C35 C8 119.9(5) . . ?
C13 C35 C10 116.3(5) . . ?
O9 C52 C57 121.8(4) . . ?
O9 C52 C53 120.9(5) . . ?
C57 C52 C53 117.3(5) . . ?
C9 C37 H37 120.4 . . ?
C36 C37 C9 119.2(5) . . ?
C36 C37 H37 120.4 . . ?
C115 N27 C113 118.3(5) . . ?
C1 C6 C7 124.0(5) . . ?
C5 C6 C1 118.2(5) . . ?
C5 C6 C7 117.8(5) . . ?
O19 C122 N29 122.2(4) . . ?
O19 C122 C120 120.0(5) . . ?
N29 C122 C120 117.7(5) . . ?
N19 C84 C83 123.7(5) . . ?
N19 C84 H84 118.1 . . ?
C83 C84 H84 118.1 . . ?
O2 C8 N2 124.9(5) . . ?
O2 C8 C35 114.0(5) . . ?
N2 C8 C35 121.1(5) . . ?
O13 C78 C83 123.3(5) . . ?
O13 C78 C79 117.7(6) . . ?
C83 C78 C79 118.9(5) . . ?
O14 C85 N20 121.5(5) . . ?
O14 C85 C86 120.0(5) . . ?
N20 C85 C86 118.5(5) . . ?
O1 C1 C6 121.9(5) . . ?
O1 C1 C2 119.6(5) . . ?
C2 C1 C6 118.4(5) . . ?
C51 C50 H50 119.8 . . ?
C49 C50 C51 120.4(5) . . ?
C49 C50 H50 119.8 . . ?
C77 C72 C71 123.9(5) . . ?
C73 C72 C77 119.9(5) . . ?
C73 C72 C71 116.2(5) . . ?
O6 C33 N8 122.7(4) . . ?
O6 C33 C34 117.7(4) . . ?
N8 C33 C34 119.6(4) . . ?
C14 N4 C17 119.5(6) . . ?
C61 C60 C59 126.0(5) . . ?
C64 C60 C59 116.7(5) . . ?
C64 C60 C61 117.3(5) . . ?
C151 C150 C149 123.8(5) . . ?
C155 C150 C151 119.3(5) . . ?
C155 C150 C149 116.8(6) . . ?
C87 C86 C85 126.2(5) . . ?
C87 C86 C90 116.8(5) . . ?
C90 C86 C85 117.0(5) . . ?
N3 C11 C14 118.8(5) . . ?
C12 C11 N3 122.0(5) . . ?
C12 C11 C14 119.1(6) . . ?
N1 C7 C6 126.6(5) . . ?
N1 C7 H7 116.7 . . ?
C6 C7 H7 116.7 . . ?
C162 C31 C32 124.0(5) . . ?
C162 C31 C30 118.9(5) . . ?
C30 C31 C32 117.2(5) . . ?
O17 C104 C109 121.6(5) . . ?
O17 C104 C105 119.1(6) . . ?
C109 C104 C105 119.3(5) . . ?
C130 C135 C136 122.9(5) . . ?
C134 C135 C130 118.9(5) . . ?
C134 C135 C136 118.2(6) . . ?
C11 C12 H12 121.5 . . ?
C13 C12 C11 117.1(6) . . ?
C13 C12 H12 121.5 . . ?
O18 C111 N26 120.8(4) . . ?
O18 C111 C112 119.5(5) . . ?
N26 C111 C112 119.7(5) . . ?
C77 C76 H76 119.0 . . ?
C75 C76 C77 122.0(5) . . ?
C75 C76 H76 119.0 . . ?
O20 C129 C124 121.6(4) . . ?
O20 C129 C128 120.0(5) . . ?
C124 C129 C128 118.4(5) . . ?
O23 C137 N13 124.3(5) . . ?
O23 C137 C138 118.1(5) . . ?
N13 C137 C138 117.6(5) . . ?
C69 C68 C70 119.2(5) . . ?
C67 C68 C70 123.5(5) . . ?
C67 C68 C69 117.3(5) . . ?
C87 C88 H88 120.8 . . ?
C87 C88 C89 118.5(5) . . ?
C89 C88 H88 120.8 . . ?
C165 C41 C44 125.7(5) . . ?
C165 C41 C42 118.8(5) . . ?
C42 C41 C44 115.5(5) . . ?
C104 C109 C110 124.1(5) . . ?
C104 C109 C108 119.7(6) . . ?
C108 C109 C110 116.2(6) . . ?
N30 C123 H123 117.8 . . ?
N30 C123 C124 124.4(5) . . ?
C124 C123 H123 117.8 . . ?
N25 C110 C109 123.9(5) . . ?
N25 C110 H110 118.1 . . ?
C109 C110 H110 118.1 . . ?
C9 C34 C33 127.0(5) . . ?
C9 C34 C38 116.9(5) . . ?
C38 C34 C33 116.0(5) . . ?
N31 C149 C150 126.2(5) . . ?
N31 C149 H149 116.9 . . ?
C150 C149 H149 116.9 . . ?
C129 C124 C123 124.0(5) . . ?
C129 C124 C125 118.6(5) . . ?
C125 C124 C123 117.0(5) . . ?
C103 C98 C97 124.0(5) . . ?
C103 C98 C99 118.7(6) . . ?
C99 C98 C97 117.2(6) . . ?
C158 N37 C157 119.2(5) . . ?
C158 N37 C156 122.8(6) . . ?
C157 N37 C156 117.9(6) . . ?
C65 N16 C67 117.9(5) . . ?
N7 C32 C31 125.1(5) . . ?
N7 C32 H32A 117.5 . . ?
C31 C32 H32A 117.5 . . ?
C52 C57 C58 123.3(4) . . ?
C56 C57 C58 117.6(5) . . ?
C56 C57 C52 119.0(5) . . ?
C63 N15 C64 117.7(5) . . ?
C162 C27 H27 120.5 . . ?
C28 C27 C162 119.1(6) . . ?
C28 C27 H27 120.5 . . ?
C103 C102 H102 119.7 . . ?
C101 C102 C103 120.5(6) . . ?
C101 C102 H102 119.7 . . ?
N10 C39 C36 116.8(5) . . ?
N10 C39 C43 123.3(5) . . ?
C43 C39 C36 119.8(5) . . ?
C130 C131 H131 118.8 . . ?
C132 C131 C130 122.4(6) . . ?
C132 C131 H131 118.8 . . ?
N4 C14 C11 117.4(5) . . ?
C18 C14 N4 120.8(6) . . ?
C18 C14 C11 121.7(6) . . ?
C86 C87 C88 120.3(5) . . ?
C86 C87 H87 119.9 . . ?
C88 C87 H87 119.9 . . ?
C143 N33 C145 119.6(6) . . ?
C63 C62 H62 120.1 . . ?
C63 C62 C61 119.8(5) . . ?
C61 C62 H62 120.1 . . ?
C17 C16 C19 121.3(6) . . ?
C15 C16 C19 119.8(5) . . ?
C15 C16 C17 118.9(6) . . ?
O26 C161 N38 124.6(6) . . ?
O26 C161 H161 117.7 . . ?
N38 C161 H161 117.7 . . ?
N15 C63 C62 121.8(5) . . ?
N15 C63 C65 116.8(5) . . ?
C62 C63 C65 121.4(5) . . ?
O22 C148 C146 115.8(5) . . ?
N32 C148 O22 124.3(5) . . ?
N32 C148 C146 119.9(6) . . ?
C120 C119 H119 120.9 . . ?
C118 C119 C120 118.2(6) . . ?
C118 C119 H119 120.9 . . ?
C95 C94 C96 124.8(5) . . ?
C95 C94 C93 117.6(5) . . ?
C93 C94 C96 117.6(5) . . ?
N36 C136 C135 126.2(5) . . ?
N36 C136 H136 116.9 . . ?
C135 C136 H136 116.9 . . ?
N27 C115 C114 121.6(5) . . ?
N27 C115 C117 117.9(5) . . ?
C114 C115 C117 120.5(5) . . ?
C113 C112 C111 124.4(5) . . ?
C113 C112 C116 116.0(5) . . ?
C116 C112 C111 119.6(5) . . ?
C14 C18 H18 119.2 . . ?
C14 C18 C15 121.6(7) . . ?
C15 C18 H18 119.2 . . ?
N24 C97 C98 124.2(5) . . ?
N24 C97 H97 117.9 . . ?
C98 C97 H97 117.9 . . ?
C129 C128 H128 120.2 . . ?
C127 C128 C129 119.7(6) . . ?
C127 C128 H128 120.2 . . ?
C115 C114 H114 119.9 . . ?
C116 C114 C115 120.2(6) . . ?
C116 C114 H114 119.9 . . ?
C6 C5 H5A 118.7 . . ?
C4 C5 C6 122.6(6) . . ?
C4 C5 H5A 118.7 . . ?
N3 C10 C35 121.5(6) . . ?
N3 C10 H10 119.2 . . ?
C35 C10 H10 119.2 . . ?
C38 N35 C36 116.7(6) . . ?
C60 C61 C62 119.1(5) . . ?
C60 C61 H61 120.4 . . ?
C62 C61 H61 120.4 . . ?
O4 C26 C21 123.2(6) . . ?
O4 C26 C25 120.8(6) . . ?
C25 C26 C21 116.0(7) . . ?
N27 C113 C112 123.1(6) . . ?
N27 C113 H113 118.5 . . ?
C112 C113 H113 118.5 . . ?
N22 C91 C89 117.5(5) . . ?
N22 C91 C92 122.5(5) . . ?
C92 C91 C89 120.0(6) . . ?
C76 C75 H75 119.6 . . ?
C74 C75 C76 120.8(5) . . ?
C74 C75 H75 119.6 . . ?
N4 C17 C16 119.7(7) . . ?
N4 C17 H17A 120.2 . . ?
C16 C17 H17A 120.2 . . ?
C50 C49 H49 119.3 . . ?
C48 C49 C50 121.4(5) . . ?
C48 C49 H49 119.3 . . ?
C35 C13 H13A 117.8 . . ?
C12 C13 C35 124.3(6) . . ?
C12 C13 H13A 117.8 . . ?
N34 C141 C143 117.0(6) . . ?
N34 C141 C140 121.2(6) . . ?
C140 C141 C143 121.7(6) . . ?
C121 N28 C117 117.5(6) . . ?
C47 C48 H48 120.5 . . ?
C49 C48 C47 119.0(5) . . ?
C49 C48 H48 120.5 . . ?
C52 C53 H53 118.7 . . ?
C54 C53 C52 122.6(6) . . ?
C54 C53 H53 118.7 . . ?
N6 C20 H20A 116.6 . . ?
N6 C20 C21 126.8(6) . . ?
C21 C20 H20A 116.6 . . ?
C27 C28 H28 119.3 . . ?
C29 C28 C27 121.4(6) . . ?
C29 C28 H28 119.3 . . ?
C90 N21 C89 119.0(5) . . ?
C139 C138 C137 123.3(6) . . ?
C142 C138 C137 118.5(5) . . ?
C142 C138 C139 117.8(5) . . ?
N22 C95 C94 125.4(6) . . ?
N22 C95 H95 117.3 . . ?
C94 C95 H95 117.3 . . ?
C16 C15 H15 120.3 . . ?
C18 C15 C16 119.5(6) . . ?
C18 C15 H15 120.3 . . ?
C141 N34 C142 116.9(6) . . ?
C120 C121 H121 118.1 . . ?
N28 C121 C120 123.7(6) . . ?
N28 C121 H121 118.1 . . ?
C128 C127 H127 118.9 . . ?
C126 C127 C128 122.1(6) . . ?
C126 C127 H127 118.9 . . ?
C108 C107 H107 119.0 . . ?
C106 C107 H107 119.0 . . ?
C106 C107 C108 122.0(6) . . ?
C75 C74 H74 120.2 . . ?
C75 C74 C73 119.6(6) . . ?
C73 C74 H74 120.2 . . ?
C31 C30 H30 120.0 . . ?
C29 C30 C31 120.1(6) . . ?
C29 C30 H30 120.0 . . ?
C1 C2 H2A 119.7 . . ?
C3 C2 C1 120.7(6) . . ?
C3 C2 H2A 119.7 . . ?
C5 C4 H4 120.9 . . ?
C5 C4 C3 118.2(7) . . ?
C3 C4 H4 120.9 . . ?
N33 C143 C141 116.9(6) . . ?
N33 C143 C144 120.5(6) . . ?
C144 C143 C141 122.6(6) . . ?
C72 C73 H73 120.0 . . ?
C74 C73 C72 120.0(6) . . ?
C74 C73 H73 120.0 . . ?
C151 C152 H152 119.8 . . ?
C153 C152 C151 120.5(6) . . ?
C153 C152 H152 119.8 . . ?
C37 C36 C39 123.4(5) . . ?
N35 C36 C37 122.7(5) . . ?
N35 C36 C39 113.9(5) . . ?
C109 C108 C107 117.8(7) . . ?
C109 C108 H108 121.1 . . ?
C107 C108 H108 121.1 . . ?
C150 C155 H155 119.6 . . ?
C154 C155 C150 120.8(7) . . ?
C154 C155 H155 119.6 . . ?
C104 C105 H105 119.5 . . ?
C106 C105 C104 121.0(7) . . ?
C106 C105 H105 119.5 . . ?
N28 C117 C115 118.8(5) . . ?
N28 C117 C118 121.8(5) . . ?
C118 C117 C115 119.4(5) . . ?
C145 C146 C148 119.2(6) . . ?
C147 C146 C148 123.6(6) . . ?
C147 C146 C145 117.2(6) . . ?
C119 C118 H118 119.7 . . ?
C117 C118 C119 120.6(6) . . ?
C117 C118 H118 119.7 . . ?
C53 C54 H54 119.8 . . ?
C53 C54 C55 120.4(5) . . ?
C55 C54 H54 119.8 . . ?
C135 C134 H134 119.2 . . ?
C133 C134 C135 121.6(7) . . ?
C133 C134 H134 119.2 . . ?
C88 C89 C91 120.2(5) . . ?
N21 C89 C88 122.3(5) . . ?
N21 C89 C91 117.6(5) . . ?
C78 C79 H79 121.9 . . ?
C78 C79 C80 116.2(7) . . ?
C80 C79 H79 121.9 . . ?
C65 C66 H66 120.3 . . ?
C69 C66 H66 120.3 . . ?
C69 C66 C65 119.4(6) . . ?
C83 C82 H82 119.8 . . ?
C81 C82 C83 120.5(7) . . ?
C81 C82 H82 119.8 . . ?
C60 C64 N15 124.2(6) . . ?
C60 C64 H64 117.9 . . ?
N15 C64 H64 117.9 . . ?
C102 C101 H101 119.7 . . ?
C102 C101 C100 120.6(7) . . ?
C100 C101 H101 119.7 . . ?
N16 C65 C63 117.5(5) . . ?
N16 C65 C66 121.2(5) . . ?
C66 C65 C63 121.4(6) . . ?
C112 C116 H116 119.6 . . ?
C114 C116 C112 120.7(6) . . ?
C114 C116 H116 119.6 . . ?
C124 C125 H125 119.4 . . ?
C126 C125 C124 121.2(6) . . ?
C126 C125 H125 119.4 . . ?
O25 C158 N37 122.8(6) . . ?
O25 C158 H158 118.6 . . ?
N37 C158 H158 118.6 . . ?
C68 C69 H69 119.9 . . ?
C66 C69 C68 120.2(6) . . ?
C66 C69 H69 119.9 . . ?
C2 C3 H3 119.1 . . ?
C4 C3 C2 121.7(7) . . ?
C4 C3 H3 119.1 . . ?
C138 C139 H139 120.6 . . ?
C138 C139 C140 118.8(6) . . ?
C140 C139 H139 120.6 . . ?
C91 C92 H92 119.9 . . ?
C91 C92 C93 120.2(7) . . ?
C93 C92 H92 119.9 . . ?
C41 C42 H42 120.5 . . ?
C41 C42 C43 119.1(5) . . ?
C43 C42 H42 120.5 . . ?
C107 C106 H106 119.9 . . ?
C105 C106 C107 120.1(6) . . ?
C105 C106 H106 119.9 . . ?
C141 C140 C139 121.2(6) . . ?
C141 C140 H140 119.4 . . ?
C139 C140 H140 119.4 . . ?
C98 C99 H99 120.1 . . ?
C100 C99 C98 119.7(7) . . ?
C100 C99 H99 120.1 . . ?
C131 C132 H132 120.1 . . ?
C133 C132 C131 119.8(6) . . ?
C133 C132 H132 120.1 . . ?
C26 C21 C20 121.7(6) . . ?
C22 C21 C26 118.9(7) . . ?
C22 C21 C20 119.3(7) . . ?
N38 C159 H15A 109.5 . . ?
N38 C159 H15B 109.5 . . ?
N38 C159 H15C 109.5 . . ?
H15A C159 H15B 109.5 . . ?
H15A C159 H15C 109.5 . . ?
H15B C159 H15C 109.5 . . ?
N33 C145 C146 122.4(7) . . ?
N33 C145 H145 118.8 . . ?
C146 C145 H145 118.8 . . ?
C28 C29 C30 120.2(6) . . ?
C28 C29 H29A 119.9 . . ?
C30 C29 H29A 119.9 . . ?
C40 N39 C163 118.1(9) . . ?
C164 N39 C40 121.2(10) . . ?
C164 N39 C163 120.7(11) . . ?
C94 C93 H93 121.1 . . ?
C92 C93 C94 117.7(6) . . ?
C92 C93 H93 121.1 . . ?
C57 C56 H56 119.1 . . ?
C55 C56 C57 121.7(6) . . ?
C55 C56 H56 119.1 . . ?
C54 C55 H55 120.5 . . ?
C56 C55 C54 118.9(6) . . ?
C56 C55 H55 120.5 . . ?
C134 C133 H133 120.1 . . ?
C132 C133 C134 119.8(7) . . ?
C132 C133 H133 120.1 . . ?
C152 C153 H153 119.5 . . ?
C154 C153 C152 121.0(6) . . ?
C154 C153 H153 119.5 . . ?
C86 C90 H90 118.4 . . ?
N21 C90 C86 123.2(6) . . ?
N21 C90 H90 118.4 . . ?
C68 C67 H67 118.0 . . ?
N16 C67 C68 123.9(6) . . ?
N16 C67 H67 118.0 . . ?
C155 C154 H154 120.1 . . ?
C153 C154 C155 119.7(6) . . ?
C153 C154 H154 120.1 . . ?
C39 C43 C42 118.2(5) . . ?
C39 C43 H43 120.9 . . ?
C42 C43 H43 120.9 . . ?
N37 C157 H15D 109.5 . . ?
N37 C157 H15E 109.5 . . ?
N37 C157 H15F 109.5 . . ?
H15D C157 H15E 109.5 . . ?
H15D C157 H15F 109.5 . . ?
H15E C157 H15F 109.5 . . ?
C138 C142 N34 123.9(6) . . ?
C138 C142 H142 118.0 . . ?
N34 C142 H142 118.0 . . ?
C146 C147 H147 120.4 . . ?
C146 C147 C144 119.1(7) . . ?
C144 C147 H147 120.4 . . ?
C101 C100 H100 119.9 . . ?
C99 C100 C101 120.3(7) . . ?
C99 C100 H100 119.9 . . ?
C79 C80 H80 118.2 . . ?
C81 C80 C79 123.5(6) . . ?
C81 C80 H80 118.2 . . ?
C82 C81 H81 120.3 . . ?
C80 C81 C82 119.5(6) . . ?
C80 C81 H81 120.3 . . ?
C127 C126 H126 120.1 . . ?
C125 C126 C127 119.8(6) . . ?
C125 C126 H126 120.1 . . ?
N38 C160 H16A 109.5 . . ?
N38 C160 H16B 109.5 . . ?
N38 C160 H16C 109.5 . . ?
H16A C160 H16B 109.5 . . ?
H16A C160 H16C 109.5 . . ?
H16B C160 H16C 109.5 . . ?
C34 C38 H38 117.6 . . ?
N35 C38 C34 124.7(6) . . ?
N35 C38 H38 117.6 . . ?
C143 C144 C147 121.2(7) . . ?
C143 C144 H144 119.4 . . ?
C147 C144 H144 119.4 . . ?
N37 C156 H15G 109.5 . . ?
N37 C156 H15H 109.5 . . ?
N37 C156 H15I 109.5 . . ?
H15G C156 H15H 109.5 . . ?
H15G C156 H15I 109.5 . . ?
H15H C156 H15I 109.5 . . ?
C21 C22 H22 118.2 . . ?
C23 C22 C21 123.6(8) . . ?
C23 C22 H22 118.2 . . ?
C26 C25 H25 120.0 . . ?
C26 C25 C24 120.0(8) . . ?
C24 C25 H25 120.0 . . ?
N39 C40 H40A 109.5 . . ?
N39 C40 H40B 109.5 . . ?
N39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N39 C163 H16D 109.5 . . ?
N39 C163 H16E 109.5 . . ?
N39 C163 H16F 109.5 . . ?
H16D C163 H16E 109.5 . . ?
H16D C163 H16F 109.5 . . ?
H16E C163 H16F 109.5 . . ?
N39 C164 H164 119.2 . . ?
O27 C164 N39 121.6(13) . . ?
O27 C164 H164 119.2 . . ?
C25 C24 H24 118.3 . . ?
C23 C24 C25 123.3(10) . . ?
C23 C24 H24 118.3 . . ?
C22 C23 H23A 121.0 . . ?
C24 C23 C22 118.0(10) . . ?
C24 C23 H23A 121.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ce1 O1 C1 C6 4.5(9) . . . . ?
Ce1 O1 C1 C2 -173.6(4) . . . . ?
Ce1 O9 C52 C57 11.8(11) . . . . ?
Ce1 O9 C52 C53 -168.4(5) . . . . ?
Ce1 O10 C59 N40 13.2(7) . . . . ?
Ce1 O10 C59 C60 -165.1(3) . . . . ?
Ce1 O5 C162 C31 -6.3(10) . . . . ?
Ce1 O5 C162 C27 173.0(5) . . . . ?
Ce1 O2 C8 N2 -1.0(7) . . . . ?
Ce1 O2 C8 C35 179.0(3) . . . . ?
Ce1 O6 C33 N8 6.1(8) . . . . ?
Ce1 O6 C33 C34 -174.2(4) . . . . ?
Ce1 N14 N40 C59 -5.4(5) . . . . ?
Ce1 N14 C58 C57 2.8(8) . . . . ?
Ce1 N1 N2 C8 2.8(5) . . . . ?
Ce1 N1 C7 C6 3.3(8) . . . . ?
Ce1 N7 C32 C31 1.8(8) . . . . ?
Ce4 O12 C77 C72 0.2(9) . . . . ?
Ce4 O12 C77 C76 -179.4(4) . . . . ?
Ce4 O24 C130 C135 -1.6(10) . . . . ?
Ce4 O24 C130 C131 176.3(4) . . . . ?
Ce4 O11 C70 N17 -3.0(8) . . . . ?
Ce4 O11 C70 C68 178.7(4) . . . . ?
Ce4 O23 C137 N13 2.9(8) . . . . ?
Ce4 O23 C137 C138 -176.0(4) . . . . ?
Ce4 O20 C129 C124 12.3(10) . . . . ?
Ce4 O20 C129 C128 -168.1(4) . . . . ?
Ce4 O19 C122 N29 -10.7(7) . . . . ?
Ce4 O19 C122 C120 168.0(3) . . . . ?
Ce4 N18 C71 C72 -6.1(8) . . . . ?
Ce4 N36 N13 C137 -3.0(6) . . . . ?
Ce4 N36 C136 C135 4.7(9) . . . . ?
Ce4 N30 N29 C122 3.0(6) . . . . ?
Ce4 N30 C123 C124 6.9(9) . . . . ?
Ce2 O3 C19 N5 7.8(7) . . . . ?
Ce2 O3 C19 C16 -171.2(3) . . . . ?
Ce2 O4 C26 C21 5.0(12) . . . . ?
Ce2 O4 C26 C25 -176.5(6) . . . . ?
Ce2 O14 C85 N20 20.8(6) . . . . ?
Ce2 O14 C85 C86 -159.2(3) . . . . ?
Ce2 O17 C104 C109 -14.1(11) . . . . ?
Ce2 O17 C104 C105 165.7(5) . . . . ?
Ce2 O13 C78 C83 42.2(8) . . . . ?
Ce2 O13 C78 C79 -140.0(5) . . . . ?
Ce2 O18 C111 N26 -0.3(7) . . . . ?
Ce2 O18 C111 C112 177.6(4) . . . . ?
Ce2 N25 N26 C111 2.2(6) . . . . ?
Ce2 N25 C110 C109 7.7(8) . . . . ?
Ce2 N19 N20 C85 -16.3(5) . . . . ?
Ce2 N19 C84 C83 5.0(8) . . . . ?
Ce2 N6 C20 C21 -4.5(9) . . . . ?
Ce3 O21 C151 C150 -1.7(9) . . . . ?
Ce3 O21 C151 C152 177.1(4) . . . . ?
Ce3 O16 C103 C98 40.3(8) . . . . ?
Ce3 O16 C103 C102 -141.2(5) . . . . ?
Ce3 O8 C51 C46 -43.0(7) . . . . ?
Ce3 O8 C51 C50 137.0(4) . . . . ?
Ce3 O15 C96 N23 -3.3(7) . . . . ?
Ce3 O15 C96 C94 176.5(3) . . . . ?
Ce3 O7 C44 N11 -10.4(7) . . . . ?
Ce3 O7 C44 C41 170.7(4) . . . . ?
Ce3 O22 C148 N32 -6.4(8) . . . . ?
Ce3 O22 C148 C146 173.0(4) . . . . ?
Ce3 N12 N11 C44 12.7(5) . . . . ?
Ce3 N12 C45 C46 6.3(8) . . . . ?
Ce3 N24 N23 C96 1.0(6) . . . . ?
Ce3 N24 C97 C98 -8.1(8) . . . . ?
Ce3 N31 N32 C148 2.7(5) . . . . ?
Ce3 N31 C149 C150 -2.9(8) . . . . ?
O12 C77 C72 C71 3.7(8) . . . . ?
O12 C77 C72 C73 -178.2(5) . . . . ?
O12 C77 C76 C75 178.3(5) . . . . ?
O21 C151 C150 C149 -3.8(8) . . . . ?
O21 C151 C150 C155 179.4(5) . . . . ?
O21 C151 C152 C153 -178.7(5) . . . . ?
O1 C1 C2 C3 178.9(6) . . . . ?
O24 C130 C135 C136 -3.4(8) . . . . ?
O24 C130 C135 C134 179.1(6) . . . . ?
O24 C130 C131 C132 -178.8(6) . . . . ?
O9 C52 C57 C58 0.0(9) . . . . ?
O9 C52 C57 C56 177.4(6) . . . . ?
O9 C52 C53 C54 -179.2(6) . . . . ?
O11 C70 C68 C69 -3.4(9) . . . . ?
O11 C70 C68 C67 177.7(6) . . . . ?
O16 C103 C98 C97 -7.1(8) . . . . ?
O16 C103 C98 C99 175.6(5) . . . . ?
O16 C103 C102 C101 -176.1(5) . . . . ?
O8 C51 C50 C49 -180.0(5) . . . . ?
O15 C96 C94 C95 -179.6(6) . . . . ?
O15 C96 C94 C93 -0.4(9) . . . . ?
O3 C19 C16 C17 169.8(5) . . . . ?
O3 C19 C16 C15 -10.2(7) . . . . ?
O10 C59 C60 C61 -177.4(5) . . . . ?
O10 C59 C60 C64 1.3(8) . . . . ?
O4 C26 C21 C20 5.5(11) . . . . ?
O4 C26 C21 C22 -179.4(7) . . . . ?
O4 C26 C25 C24 179.5(10) . . . . ?
O5 C162 C31 C32 -0.3(8) . . . . ?
O5 C162 C31 C30 179.5(5) . . . . ?
O5 C162 C27 C28 -178.8(5) . . . . ?
O23 C137 C138 C139 -161.0(6) . . . . ?
O23 C137 C138 C142 12.7(9) . . . . ?
O20 C129 C124 C123 -10.3(9) . . . . ?
O20 C129 C124 C125 176.3(5) . . . . ?
O20 C129 C128 C127 -178.3(5) . . . . ?
O14 C85 C86 C87 171.1(5) . . . . ?
O14 C85 C86 C90 -10.4(8) . . . . ?
O17 C104 C109 C110 -2.9(9) . . . . ?
O17 C104 C109 C108 176.8(6) . . . . ?
O17 C104 C105 C106 -177.7(6) . . . . ?
O13 C78 C79 C80 -175.7(6) . . . . ?
O18 C111 C112 C113 179.3(6) . . . . ?
O18 C111 C112 C116 -1.8(9) . . . . ?
O6 C33 C34 C9 -166.8(6) . . . . ?
O6 C33 C34 C38 8.9(9) . . . . ?
O7 C44 C41 C165 -171.1(6) . . . . ?
O7 C44 C41 C42 11.8(8) . . . . ?
O22 C148 C146 C145 1.3(8) . . . . ?
O22 C148 C146 C147 -175.5(7) . . . . ?
N12 N11 C44 O7 -2.7(7) . . . . ?
N12 N11 C44 C41 176.1(4) . . . . ?
N14 N40 C59 O10 -4.0(7) . . . . ?
N14 N40 C59 C60 174.3(4) . . . . ?
N14 C58 C57 C52 -5.3(9) . . . . ?
N14 C58 C57 C56 177.3(6) . . . . ?
N8 N7 C32 C31 176.1(5) . . . . ?
N8 C33 C34 C9 12.9(10) . . . . ?
N8 C33 C34 C38 -171.4(7) . . . . ?
N11 N12 C45 C46 -179.6(5) . . . . ?
N11 C44 C41 C165 10.1(9) . . . . ?
N11 C44 C41 C42 -167.1(6) . . . . ?
N25 N26 C111 O18 -1.4(8) . . . . ?
N25 N26 C111 C112 -179.3(5) . . . . ?
N19 N20 C85 O14 -1.6(7) . . . . ?
N19 N20 C85 C86 178.3(4) . . . . ?
N1 N2 C8 O2 -1.5(7) . . . . ?
N1 N2 C8 C35 178.6(4) . . . . ?
N17 N18 C71 C72 -178.8(5) . . . . ?
N17 C70 C68 C69 178.3(6) . . . . ?
N17 C70 C68 C67 -0.6(9) . . . . ?
N20 N19 C84 C83 179.5(4) . . . . ?
N20 C85 C86 C87 -8.8(8) . . . . ?
N20 C85 C86 C90 169.7(5) . . . . ?
N18 N17 C70 O11 -0.4(8) . . . . ?
N18 N17 C70 C68 177.9(5) . . . . ?
N18 C71 C72 C77 -0.1(9) . . . . ?
N18 C71 C72 C73 -178.3(5) . . . . ?
N7 N8 C33 O6 -2.3(8) . . . . ?
N7 N8 C33 C34 178.0(5) . . . . ?
N40 N14 C58 C57 175.1(5) . . . . ?
N40 C59 C60 C61 4.2(8) . . . . ?
N40 C59 C60 C64 -177.0(6) . . . . ?
N36 N13 C137 O23 0.5(8) . . . . ?
N36 N13 C137 C138 179.4(5) . . . . ?
N5 N6 C20 C21 173.0(6) . . . . ?
N5 C19 C16 C17 -9.3(8) . . . . ?
N5 C19 C16 C15 170.7(5) . . . . ?
N30 N29 C122 O19 4.5(8) . . . . ?
N30 N29 C122 C120 -174.3(4) . . . . ?
N30 C123 C124 C129 1.8(9) . . . . ?
N30 C123 C124 C125 175.4(6) . . . . ?
N24 N23 C96 O15 1.3(8) . . . . ?
N24 N23 C96 C94 -178.6(4) . . . . ?
N31 N32 C148 O22 1.8(8) . . . . ?
N31 N32 C148 C146 -177.5(5) . . . . ?
N10 C165 C41 C44 -177.5(5) . . . . ?
N10 C165 C41 C42 -0.5(10) . . . . ?
N10 C39 C36 C37 -11.9(11) . . . . ?
N10 C39 C36 N35 167.9(7) . . . . ?
N10 C39 C43 C42 -0.9(13) . . . . ?
N6 N5 C19 O3 -2.6(7) . . . . ?
N6 N5 C19 C16 176.4(4) . . . . ?
N6 C20 C21 C26 -4.2(11) . . . . ?
N6 C20 C21 C22 -179.3(7) . . . . ?
N29 N30 C123 C124 -167.9(5) . . . . ?
N26 N25 C110 C109 -179.2(5) . . . . ?
N26 C111 C112 C113 -2.8(9) . . . . ?
N26 C111 C112 C116 176.2(6) . . . . ?
N32 N31 C149 C150 -176.4(5) . . . . ?
N32 C148 C146 C145 -179.3(6) . . . . ?
N32 C148 C146 C147 3.9(10) . . . . ?
N23 N24 C97 C98 -176.8(5) . . . . ?
N23 C96 C94 C95 0.3(9) . . . . ?
N23 C96 C94 C93 179.4(6) . . . . ?
C103 C98 C97 N24 -1.4(8) . . . . ?
C103 C98 C99 C100 1.5(8) . . . . ?
C103 C102 C101 C100 -0.4(9) . . . . ?
N2 N1 C7 C6 -179.0(5) . . . . ?
N13 N36 C136 C135 -177.2(5) . . . . ?
N13 C137 C138 C139 20.0(9) . . . . ?
N13 C137 C138 C142 -166.3(6) . . . . ?
C46 C51 C50 C49 0.0(8) . . . . ?
C46 C47 C48 C49 4.6(10) . . . . ?
C162 C31 C32 N7 1.2(9) . . . . ?
C162 C31 C30 C29 -1.2(9) . . . . ?
C162 C27 C28 C29 -0.3(10) . . . . ?
C9 C37 C36 C39 -177.2(6) . . . . ?
C9 C37 C36 N35 3.1(11) . . . . ?
C9 C34 C38 N35 -2.3(14) . . . . ?
C51 C46 C45 N12 14.0(9) . . . . ?
C51 C46 C47 C48 -4.8(9) . . . . ?
C51 C50 C49 C48 -0.2(9) . . . . ?
C77 C72 C73 C74 -0.1(8) . . . . ?
C77 C76 C75 C74 -0.2(9) . . . . ?
C19 N5 N6 Ce2 -2.8(5) . . . . ?
C19 N5 N6 C20 179.4(5) . . . . ?
C19 C16 C17 N4 -177.4(5) . . . . ?
C19 C16 C15 C18 179.0(5) . . . . ?
C151 C150 C149 N31 5.7(9) . . . . ?
C151 C150 C155 C154 0.0(9) . . . . ?
C151 C152 C153 C154 -1.5(10) . . . . ?
C130 C135 C136 N36 1.0(9) . . . . ?
C130 C135 C134 C133 -3.0(11) . . . . ?
C130 C131 C132 C133 2.2(11) . . . . ?
C70 N17 N18 Ce4 3.0(6) . . . . ?
C70 N17 N18 C71 177.1(5) . . . . ?
C70 C68 C69 C66 179.0(7) . . . . ?
C70 C68 C67 N16 179.2(6) . . . . ?
N3 C11 C12 C13 3.2(10) . . . . ?
N3 C11 C14 N4 177.0(5) . . . . ?
N3 C11 C14 C18 -0.5(8) . . . . ?
C120 C119 C118 C117 1.7(10) . . . . ?
C45 N12 N11 C44 -162.2(5) . . . . ?
C45 C46 C51 O8 -0.8(8) . . . . ?
C45 C46 C51 C50 179.2(5) . . . . ?
C45 C46 C47 C48 178.2(6) . . . . ?
C44 C41 C42 C43 177.8(7) . . . . ?
C58 N14 N40 C59 -179.0(5) . . . . ?
C58 C57 C56 C55 -179.6(7) . . . . ?
C83 C78 C79 C80 2.2(9) . . . . ?
C83 C82 C81 C80 -1.7(11) . . . . ?
C165 N10 C39 C36 178.5(6) . . . . ?
C165 N10 C39 C43 0.9(11) . . . . ?
C165 C41 C42 C43 0.5(11) . . . . ?
C47 C46 C51 O8 -177.6(5) . . . . ?
C47 C46 C51 C50 2.3(8) . . . . ?
C47 C46 C45 N12 -169.1(5) . . . . ?
C71 C72 C73 C74 178.2(5) . . . . ?
N22 C91 C89 C88 3.3(9) . . . . ?
N22 C91 C89 N21 -176.3(6) . . . . ?
N22 C91 C92 C93 5.1(13) . . . . ?
C59 C60 C61 C62 -179.3(5) . . . . ?
C59 C60 C64 N15 178.3(7) . . . . ?
C96 C94 C95 N22 -177.8(6) . . . . ?
C96 C94 C93 C92 -178.4(7) . . . . ?
C52 C57 C56 C55 2.9(10) . . . . ?
C52 C53 C54 C55 0.8(11) . . . . ?
C37 C9 C34 C33 176.2(6) . . . . ?
C37 C9 C34 C38 0.5(10) . . . . ?
N27 C115 C114 C116 0.2(12) . . . . ?
N27 C115 C117 N28 169.9(6) . . . . ?
N27 C115 C117 C118 -12.5(9) . . . . ?
C6 C1 C2 C3 0.7(8) . . . . ?
C6 C5 C4 C3 2.9(12) . . . . ?
C122 C120 C119 C118 176.6(6) . . . . ?
C122 C120 C121 N28 -175.9(7) . . . . ?
C84 N19 N20 C85 168.2(4) . . . . ?
C84 C83 C78 O13 -1.6(8) . . . . ?
C84 C83 C78 C79 -179.4(5) . . . . ?
C84 C83 C82 C81 179.4(6) . . . . ?
C8 C35 C10 N3 -179.7(5) . . . . ?
C8 C35 C13 C12 179.6(6) . . . . ?
C78 C83 C84 N19 -16.8(8) . . . . ?
C78 C83 C82 C81 3.5(9) . . . . ?
C78 C79 C80 C81 -0.5(11) . . . . ?
C85 C86 C87 C88 178.8(5) . . . . ?
C85 C86 C90 N21 179.5(7) . . . . ?
C1 C6 C7 N1 -3.7(9) . . . . ?
C1 C6 C5 C4 -2.7(10) . . . . ?
C1 C2 C3 C4 -0.5(11) . . . . ?
C50 C49 C48 C47 -2.1(10) . . . . ?
C72 C77 C76 C75 -1.3(8) . . . . ?
C33 N8 N7 Ce1 -1.6(5) . . . . ?
C33 N8 N7 C32 -176.9(5) . . . . ?
C33 C34 C38 N35 -178.5(9) . . . . ?
N4 C14 C18 C15 2.2(9) . . . . ?
C150 C151 C152 C153 0.1(8) . . . . ?
C150 C155 C154 C153 -1.3(11) . . . . ?
C11 N3 C10 C35 -0.9(9) . . . . ?
C11 C12 C13 C35 0.6(11) . . . . ?
C11 C14 C18 C15 179.7(5) . . . . ?
C7 N1 N2 C8 -175.2(5) . . . . ?
C7 C6 C1 O1 0.3(8) . . . . ?
C7 C6 C1 C2 178.5(5) . . . . ?
C7 C6 C5 C4 179.5(7) . . . . ?
C31 C162 C27 C28 0.5(8) . . . . ?
C31 C30 C29 C28 1.4(11) . . . . ?
C104 C109 C110 N25 2.6(9) . . . . ?
C104 C109 C108 C107 1.8(9) . . . . ?
C104 C105 C106 C107 0.1(11) . . . . ?
C135 C130 C131 C132 -0.8(9) . . . . ?
C135 C134 C133 C132 4.3(13) . . . . ?
C12 C11 C14 N4 -0.1(8) . . . . ?
C12 C11 C14 C18 -177.7(6) . . . . ?
C111 C112 C113 N27 -177.8(6) . . . . ?
C111 C112 C116 C114 177.9(7) . . . . ?
C76 C77 C72 C71 -176.7(5) . . . . ?
C76 C77 C72 C73 1.4(7) . . . . ?
C76 C75 C74 C73 1.7(10) . . . . ?
C129 C124 C125 C126 1.6(10) . . . . ?
C129 C128 C127 C126 2.8(10) . . . . ?
C137 C138 C139 C140 175.2(7) . . . . ?
C137 C138 C142 N34 -178.5(7) . . . . ?
C41 C42 C43 C39 0.2(13) . . . . ?
C109 C104 C105 C106 2.1(9) . . . . ?
C123 N30 N29 C122 178.7(5) . . . . ?
C123 C124 C125 C126 -172.3(6) . . . . ?
C110 N25 N26 C111 -172.0(5) . . . . ?
C110 C109 C108 C107 -178.5(6) . . . . ?
C34 C9 C37 C36 -0.9(10) . . . . ?
C149 N31 N32 C148 177.1(5) . . . . ?
C149 C150 C155 C154 -177.0(6) . . . . ?
C124 C129 C128 C127 1.2(8) . . . . ?
C124 C125 C126 C127 2.3(11) . . . . ?
C98 C103 C102 C101 2.3(8) . . . . ?
C98 C99 C100 C101 0.3(10) . . . . ?
C32 C31 C30 C29 178.6(6) . . . . ?
C57 C52 C53 C54 0.6(9) . . . . ?
C57 C56 C55 C54 -1.5(12) . . . . ?
N15 C63 C65 N16 -175.6(7) . . . . ?
N15 C63 C65 C66 4.6(10) . . . . ?
C27 C162 C31 C32 -179.5(5) . . . . ?
C27 C162 C31 C30 0.2(8) . . . . ?
C27 C28 C29 C30 -0.7(11) . . . . ?
C102 C103 C98 C97 174.5(5) . . . . ?
C102 C103 C98 C99 -2.8(8) . . . . ?
C102 C101 C100 C99 -0.9(10) . . . . ?
C39 N10 C165 C41 -0.1(9) . . . . ?
C131 C130 C135 C136 178.7(5) . . . . ?
C131 C130 C135 C134 1.2(8) . . . . ?
C131 C132 C133 C134 -3.9(13) . . . . ?
C14 N4 C17 C16 -1.8(9) . . . . ?
C14 C11 C12 C13 -179.8(6) . . . . ?
C14 C18 C15 C16 -1.4(9) . . . . ?
C87 C86 C90 N21 -1.8(10) . . . . ?
C87 C88 C89 C91 -179.9(5) . . . . ?
C87 C88 C89 N21 -0.4(10) . . . . ?
N33 C143 C144 C147 2.5(13) . . . . ?
C62 C63 C65 N16 5.4(9) . . . . ?
C62 C63 C65 C66 -174.4(7) . . . . ?
C63 N15 C64 C60 1.1(12) . . . . ?
C63 C62 C61 C60 0.7(9) . . . . ?
C148 C146 C145 N33 -175.5(6) . . . . ?
C148 C146 C147 C144 175.1(7) . . . . ?
C119 C120 C122 O19 -167.3(6) . . . . ?
C119 C120 C122 N29 11.5(8) . . . . ?
C119 C120 C121 N28 4.2(11) . . . . ?
C136 N36 N13 C137 178.6(5) . . . . ?
C136 C135 C134 C133 179.4(7) . . . . ?
C115 N27 C113 C112 -1.7(11) . . . . ?
C115 C114 C116 C112 1.5(12) . . . . ?
C115 C117 C118 C119 -177.7(6) . . . . ?
C97 N24 N23 C96 171.6(5) . . . . ?
C97 C98 C99 C100 -176.0(5) . . . . ?
C128 C129 C124 C123 170.2(5) . . . . ?
C128 C129 C124 C125 -3.3(8) . . . . ?
C128 C127 C126 C125 -4.6(11) . . . . ?
C114 C115 C117 N28 -8.0(10) . . . . ?
C114 C115 C117 C118 169.6(7) . . . . ?
C5 C6 C1 O1 -177.3(5) . . . . ?
C5 C6 C1 C2 0.9(8) . . . . ?
C5 C6 C7 N1 174.0(6) . . . . ?
C5 C4 C3 C2 -1.3(12) . . . . ?
C10 N3 C11 C12 -3.0(9) . . . . ?
C10 N3 C11 C14 179.9(5) . . . . ?
C10 C35 C8 O2 174.4(5) . . . . ?
C10 C35 C8 N2 -5.6(8) . . . . ?
C10 C35 C13 C12 -4.2(10) . . . . ?
C61 C60 C64 N15 -2.9(11) . . . . ?
C61 C62 C63 N15 -2.6(10) . . . . ?
C61 C62 C63 C65 176.4(6) . . . . ?
C26 C21 C22 C23 2.3(16) . . . . ?
C26 C25 C24 C23 -2(2) . . . . ?
C113 N27 C115 C114 -0.1(11) . . . . ?
C113 N27 C115 C117 -177.9(6) . . . . ?
C113 C112 C116 C114 -3.0(11) . . . . ?
C91 N22 C95 C94 -2.9(10) . . . . ?
C91 C92 C93 C94 -4.6(14) . . . . ?
C75 C74 C73 C72 -1.5(10) . . . . ?
C17 N4 C14 C11 -178.2(5) . . . . ?
C17 N4 C14 C18 -0.6(9) . . . . ?
C17 C16 C15 C18 -1.0(8) . . . . ?
C13 C35 C8 O2 -9.8(7) . . . . ?
C13 C35 C8 N2 170.2(6) . . . . ?
C13 C35 C10 N3 4.3(9) . . . . ?
C141 N34 C142 C138 4.1(12) . . . . ?
C141 C143 C144 C147 -175.8(8) . . . . ?
N28 C117 C118 C119 -0.1(11) . . . . ?
C53 C52 C57 C58 -179.8(5) . . . . ?
C53 C52 C57 C56 -2.4(9) . . . . ?
C53 C54 C55 C56 -0.4(12) . . . . ?
C20 C21 C22 C23 177.5(10) . . . . ?
C138 C139 C140 C141 1.7(12) . . . . ?
C95 N22 C91 C89 -179.7(6) . . . . ?
C95 N22 C91 C92 -1.3(11) . . . . ?
C95 C94 C93 C92 0.8(12) . . . . ?
C15 C16 C17 N4 2.5(9) . . . . ?
N34 C141 C143 N33 -168.4(7) . . . . ?
N34 C141 C143 C144 10.0(11) . . . . ?
N34 C141 C140 C139 -2.1(12) . . . . ?
C121 C120 C122 O19 12.8(8) . . . . ?
C121 C120 C122 N29 -168.4(6) . . . . ?
C121 C120 C119 C118 -3.6(10) . . . . ?
C121 N28 C117 C115 178.1(6) . . . . ?
C121 N28 C117 C118 0.5(11) . . . . ?
C30 C31 C32 N7 -178.6(6) . . . . ?
C143 N33 C145 C146 0.8(11) . . . . ?
C143 C141 N34 C142 175.5(7) . . . . ?
C143 C141 C140 C139 -178.1(7) . . . . ?
C152 C151 C150 C149 177.4(5) . . . . ?
C152 C151 C150 C155 0.6(8) . . . . ?
C152 C153 C154 C155 2.1(11) . . . . ?
C36 C39 C43 C42 -178.5(7) . . . . ?
C36 N35 C38 C34 4.3(15) . . . . ?
C108 C109 C110 N25 -177.1(6) . . . . ?
C108 C107 C106 C105 -1.4(12) . . . . ?
C155 C150 C149 N31 -177.4(5) . . . . ?
C105 C104 C109 C110 177.3(5) . . . . ?
C105 C104 C109 C108 -3.1(9) . . . . ?
C117 C115 C114 C116 178.0(7) . . . . ?
C117 N28 C121 C120 -2.6(12) . . . . ?
C146 C147 C144 C143 -0.2(14) . . . . ?
C134 C135 C136 N36 178.5(6) . . . . ?
C89 C88 C87 C86 0.8(9) . . . . ?
C89 C91 C92 C93 -176.6(8) . . . . ?
C89 N21 C90 C86 2.3(12) . . . . ?
C79 C80 C81 C82 0.2(12) . . . . ?
C82 C83 C84 N19 167.3(5) . . . . ?
C82 C83 C78 O13 174.0(5) . . . . ?
C82 C83 C78 C79 -3.8(8) . . . . ?
C64 C60 C61 C62 1.9(9) . . . . ?
C64 N15 C63 C62 1.7(11) . . . . ?
C64 N15 C63 C65 -177.2(7) . . . . ?
C65 N16 C67 C68 -0.1(11) . . . . ?
C65 C66 C69 C68 3.5(13) . . . . ?
C116 C112 C113 N27 3.2(11) . . . . ?
C69 C68 C67 N16 0.3(11) . . . . ?
C69 C66 C65 N16 -3.4(13) . . . . ?
C69 C66 C65 C63 176.4(7) . . . . ?
C139 C138 C142 N34 -4.4(12) . . . . ?
C92 C91 C89 C88 -175.2(7) . . . . ?
C92 C91 C89 N21 5.3(10) . . . . ?
C106 C107 C108 C109 0.4(11) . . . . ?
C140 C141 N34 C142 -0.6(11) . . . . ?
C140 C141 C143 N33 7.8(11) . . . . ?
C140 C141 C143 C144 -173.9(8) . . . . ?
C99 C98 C97 N24 175.9(5) . . . . ?
C21 C26 C25 C24 -1.9(15) . . . . ?
C21 C22 C23 C24 -7(2) . . . . ?
C159 N38 C161 O26 -175.4(6) . . . . ?
C145 N33 C143 C141 175.6(6) . . . . ?
C145 N33 C143 C144 -2.8(11) . . . . ?
C145 C146 C147 C144 -1.7(12) . . . . ?
C93 C94 C95 N22 3.1(11) . . . . ?
C90 C86 C87 C88 0.2(9) . . . . ?
C90 N21 C89 C88 -1.1(11) . . . . ?
C90 N21 C89 C91 178.4(7) . . . . ?
C67 C68 C69 C66 -2.0(12) . . . . ?
C67 N16 C65 C63 -178.1(6) . . . . ?
C67 N16 C65 C66 1.7(11) . . . . ?
C43 C39 C36 C37 165.9(8) . . . . ?
C43 C39 C36 N35 -14.4(11) . . . . ?
C157 N37 C158 O25 -173.3(7) . . . . ?
C142 C138 C139 C140 1.4(11) . . . . ?
C147 C146 C145 N33 1.5(11) . . . . ?
C160 N38 C161 O26 -1.6(10) . . . . ?
C38 N35 C36 C37 -4.6(13) . . . . ?
C38 N35 C36 C39 175.6(8) . . . . ?
C156 N37 C158 O25 9.1(12) . . . . ?
C25 C26 C21 C20 -173.1(8) . . . . ?
C25 C26 C21 C22 2.0(12) . . . . ?
C25 C24 C23 C22 7(2) . . . . ?
C40 N39 C164 O27 -3.9(16) . . . . ?
C163 N39 C164 O27 178.2(9) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.616 -0.310 -0.040 7139.6 1235.1 ?

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