# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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. 
# 
#######################################################################

data_CeobPc2
_database_code_depnum_ccdc_archive 'CCDC 2332889'
loop_
_audit_author_name
_audit_author_address
'Yoji Horii'
;Nara Womens University
Japan
;
_audit_update_record             
;
2024-04-02 deposited with the CCDC.	2024-04-17 downloaded from the CCDC.
;

_vrf_PLAT220_CeobPc2             
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range       9.9 Ratio
RESPONSE: This alert originates from disorders on butoxy chains. 
;
_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C128 H160 Ce N16 O16'
_chemical_formula_weight         2318.83

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ce Ce -0.2486 2.6331 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   46.5377(8)
_cell_length_b                   19.7134(4)
_cell_length_c                   14.1518(2)
_cell_angle_alpha                90
_cell_angle_beta                 114.724(2)
_cell_angle_gamma                90
_cell_volume                     11793.0(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    153

_cell_measurement_reflns_used    65032

_cell_measurement_theta_min      1.9130

_cell_measurement_theta_max      31.9180


_exptl_crystal_description       prism

_exptl_crystal_colour            black

_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_F_000             4904
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.15

_exptl_crystal_size_mid          0.10

_exptl_crystal_size_min          0.05

_exptl_absorpt_coefficient_mu    0.458
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan

_exptl_absorpt_correction_T_min  0.88719

_exptl_absorpt_correction_T_max  1.00000

_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'

_diffrn_measurement_method       'ω scans'

_diffrn_detector_area_resol_mean ?

_diffrn_reflns_number            64681
_diffrn_reflns_av_unetI/netI     0.0342
_diffrn_reflns_av_R_equivalents  0.0477
_diffrn_reflns_limit_h_min       -59
_diffrn_reflns_limit_h_max       60
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.776
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             13554
_reflns_number_gt                11693
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_structure_solution    'SHELXT-2018/3 (Sheldrick, 2018)'

_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Yadokari-XG 2009 (Wakita Nemoto et al., 2009)'

_computing_publication_material  
;Yadokari-XG 2009 (Wakita,Nemoto et al., 2009)
;

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0375P)²+20.2283P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    ?

_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13554
_refine_ls_number_parameters     786
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0557
_refine_ls_R_factor_gt           0.0445
_refine_ls_wR_factor_ref         0.1019
_refine_ls_wR_factor_gt          0.0973
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_restrained_S_all      1.100
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.500000 0.26211(2) 0.750000 0.02769(6) Uani 1 2 d S T P . .
N1 N 0.48201(4) 0.17534(11) 0.61496(14) 0.0315(5) Uani 1 1 d . . . . .
C1 C 0.45014(5) 0.16997(14) 0.54948(17) 0.0327(6) Uani 1 1 d . . . . .
C2 C 0.44192(5) 0.09971(14) 0.52560(17) 0.0336(6) Uani 1 1 d . . . . .
C3 C 0.46956(5) 0.06130(14) 0.57158(17) 0.0329(6) Uani 1 1 d . . . . .
C4 C 0.49472(5) 0.11074(14) 0.62669(17) 0.0310(5) Uani 1 1 d . . . . .
N2 N 0.54387(4) 0.21010(12) 0.72647(14) 0.0306(4) Uani 1 1 d . . . . .
C5 C 0.54773(5) 0.14072(14) 0.72327(17) 0.0307(5) Uani 1 1 d . . . . .
C6 C 0.58144(5) 0.12391(14) 0.77503(17) 0.0315(5) Uani 1 1 d . . . . .
C7 C 0.59717(5) 0.18547(14) 0.80575(17) 0.0310(5) Uani 1 1 d . . . . .
C8 C 0.57376(5) 0.23897(14) 0.77262(17) 0.0311(5) Uani 1 1 d . . . . .
N3 N 0.52777(4) 0.34888(11) 0.69844(14) 0.0298(4) Uani 1 1 d . . . . .
C9 C 0.56034(5) 0.35440(14) 0.74834(17) 0.0302(5) Uani 1 1 d . . . . .
C10 C 0.56947(5) 0.42459(14) 0.75542(17) 0.0317(5) Uani 1 1 d . . . . .
C11 C 0.54196(5) 0.46266(14) 0.70455(17) 0.0316(5) Uani 1 1 d . . . . .
C12 C 0.51618(5) 0.41333(14) 0.66711(17) 0.0304(5) Uani 1 1 d . . . . .
N4 N 0.46593(4) 0.31423(11) 0.58523(14) 0.0305(5) Uani 1 1 d . . . . .
C13 C 0.46312(5) 0.38320(15) 0.57028(17) 0.0326(6) Uani 1 1 d . . . . .
C14 C 0.43012(5) 0.40033(14) 0.50181(17) 0.0334(6) Uani 1 1 d . . . . .
C15 C 0.41415(5) 0.33869(15) 0.47552(17) 0.0357(6) Uani 1 1 d . . . . .
C16 C 0.43673(5) 0.28537(15) 0.52513(17) 0.0327(6) Uani 1 1 d . . . . .
N5 N 0.52511(4) 0.09412(11) 0.67890(14) 0.0310(5) Uani 1 1 d . . . . .
N6 N 0.58124(4) 0.30413(11) 0.78414(14) 0.0311(5) Uani 1 1 d . . . . .
N7 N 0.48585(4) 0.43014(12) 0.60842(14) 0.0324(5) Uani 1 1 d . . . . .
N8 N 0.42932(4) 0.21997(12) 0.51054(14) 0.0332(5) Uani 1 1 d . . . . .
C17 C 0.41233(5) 0.06869(15) 0.47024(17) 0.0356(6) Uani 1 1 d . . . . .
H17 H 0.393607 0.095009 0.438714 0.043 Uiso 1 1 calc R U . . .
C18 C 0.41139(5) -0.00065(15) 0.46324(18) 0.0355(6) Uani 1 1 d . . . . .
C19 C 0.43982(6) -0.04033(15) 0.50780(18) 0.0364(6) Uani 1 1 d . . . . .
C20 C 0.46904(6) -0.00875(15) 0.56179(18) 0.0359(6) Uani 1 1 d . . . . .
H20 H 0.488005 -0.034502 0.590968 0.043 Uiso 1 1 calc R U . . .
C21 C 0.59772(5) 0.06265(14) 0.79781(18) 0.0332(5) Uani 1 1 d . . . . .
H21 H 0.586954 0.020687 0.775556 0.040 Uiso 1 1 calc R U . . .
C22 C 0.63036(5) 0.06513(14) 0.85441(18) 0.0329(5) Uani 1 1 d . . . . .
C23 C 0.64628(5) 0.12828(14) 0.88749(18) 0.0343(6) Uani 1 1 d . . . . .
C24 C 0.63009(5) 0.18860(14) 0.86265(18) 0.0334(5) Uani 1 1 d . . . . .
H24 H 0.640763 0.230802 0.883188 0.040 Uiso 1 1 calc R U . . .
C25 C 0.59929(5) 0.45535(14) 0.80512(17) 0.0327(6) Uani 1 1 d . . . . .
H25 H 0.617901 0.428962 0.838689 0.039 Uiso 1 1 calc R U . . .
C26 C 0.60059(5) 0.52468(15) 0.80351(18) 0.0341(6) Uani 1 1 d . . . . .
C27 C 0.57247(5) 0.56428(14) 0.75157(18) 0.0337(6) Uani 1 1 d . . . . .
C28 C 0.54309(5) 0.53316(14) 0.70106(18) 0.0340(6) Uani 1 1 d . . . . .
H28 H 0.524457 0.559142 0.665439 0.041 Uiso 1 1 calc R U . . .
C29 C 0.41453(5) 0.46181(15) 0.46735(18) 0.0352(6) Uani 1 1 d . . . . .
H29 H 0.425592 0.503735 0.484714 0.042 Uiso 1 1 calc R U . . .
C30 C 0.38208(6) 0.45937(15) 0.40640(19) 0.0386(6) Uani 1 1 d . . . . .
C31 C 0.36584(6) 0.39606(16) 0.3806(2) 0.0439(7) Uani 1 1 d . . . . .
C32 C 0.38148(6) 0.33604(16) 0.4135(2) 0.0410(6) Uani 1 1 d . . . . .
H32 H 0.370622 0.293932 0.395028 0.049 Uiso 1 1 calc R U . . .
O1 O 0.38452(4) -0.03858(10) 0.41688(14) 0.0415(4) Uani 1 1 d . . . . .
C33 C 0.35497(6) -0.00286(15) 0.3752(2) 0.0408(6) Uani 1 1 d . . . . .
H33 H 0.354906 0.031489 0.324066 0.049 Uiso 1 1 calc R U . . .
H33A H 0.351593 0.020568 0.431596 0.049 Uiso 1 1 calc R U . . .
C34 C 0.32913(6) -0.05448(16) 0.3231(2) 0.0467(7) Uani 1 1 d . . . . .
H34 H 0.329030 -0.087341 0.375838 0.056 Uiso 1 1 calc R U . . .
H34A H 0.333793 -0.079824 0.270720 0.056 Uiso 1 1 calc R U . . .
C35 C 0.29651(7) -0.0223(2) 0.2700(3) 0.0732(12) Uani 1 1 d . . . . .
H35 H 0.281798 -0.054160 0.218225 0.088 Uiso 0.56(3) 1 calc R U P A 1
H35A H 0.297789 0.019493 0.233206 0.088 Uiso 0.56(3) 1 calc R U P A 1
H35B H 0.295625 -0.000172 0.206055 0.088 Uiso 0.44(3) 1 calc R U P A 2
H35C H 0.281063 -0.060045 0.247121 0.088 Uiso 0.44(3) 1 calc R U P A 2
C36 C 0.2832(2) -0.0037(8) 0.3596(11) 0.062(3) Uani 0.56(3) 1 d . . P A 1
H36 H 0.262150 0.017041 0.325819 0.093 Uiso 0.56(3) 1 calc R U P A 1
H36A H 0.281768 -0.045316 0.395332 0.093 Uiso 0.56(3) 1 calc R U P A 1
H36B H 0.297716 0.028138 0.410273 0.093 Uiso 0.56(3) 1 calc R U P A 1
C37 C 0.2860(3) 0.0210(13) 0.315(2) 0.085(7) Uani 0.44(3) 1 d . . P A 2
H37 H 0.264656 0.035157 0.267744 0.127 Uiso 0.44(3) 1 calc R U P A 2
H37A H 0.285320 0.000206 0.377452 0.127 Uiso 0.44(3) 1 calc R U P A 2
H37B H 0.300002 0.060571 0.336050 0.127 Uiso 0.44(3) 1 calc R U P A 2
O2 O 0.43474(4) -0.10784(10) 0.49344(14) 0.0416(4) Uani 1 1 d . . . . .
C38 C 0.46095(5) -0.15326(14) 0.53574(19) 0.0369(6) Uani 1 1 d . . . . .
H38 H 0.472313 -0.146881 0.611888 0.044 Uiso 1 1 calc R U . . .
H38A H 0.475933 -0.145290 0.503723 0.044 Uiso 1 1 calc R U . . .
C39 C 0.44723(6) -0.22398(14) 0.51101(19) 0.0387(6) Uani 1 1 d . . . . .
H39 H 0.435301 -0.228163 0.434679 0.046 Uiso 1 1 calc R U . . .
H39A H 0.432003 -0.230011 0.542563 0.046 Uiso 1 1 calc R U . . .
C40 C 0.47152(6) -0.28068(15) 0.5490(2) 0.0421(6) Uani 1 1 d . . . . .
H40 H 0.484326 -0.275251 0.624654 0.050 Uiso 1 1 calc R U . . .
H40A H 0.485941 -0.276739 0.513967 0.050 Uiso 1 1 calc R U . . .
C41 C 0.45664(7) -0.35098(16) 0.5284(2) 0.0474(7) Uani 1 1 d . . . . .
H41 H 0.442582 -0.355535 0.563755 0.071 Uiso 1 1 calc R U . . .
H41A H 0.473328 -0.385406 0.554839 0.071 Uiso 1 1 calc R U . . .
H41B H 0.444446 -0.357267 0.453399 0.071 Uiso 1 1 calc R U . . .
O3 O 0.64977(4) 0.00990(9) 0.88359(14) 0.0379(4) Uani 1 1 d . . . . .
C42 C 0.63526(6) -0.05545(14) 0.8583(2) 0.0399(6) Uani 1 1 d . . . . .
H42 H 0.620857 -0.057612 0.783390 0.048 Uiso 1 1 calc R U . . .
H42A H 0.622803 -0.064380 0.899046 0.048 Uiso 1 1 calc R U . . .
C43 C 0.66122(7) -0.10737(16) 0.8840(3) 0.0538(8) Uani 1 1 d . . . . .
H43 H 0.677836 -0.089669 0.864120 0.065 Uiso 0.45(2) 1 calc R U P B 1
H43A H 0.670950 -0.115963 0.959830 0.065 Uiso 0.45(2) 1 calc R U P B 1
H43B H 0.677161 -0.100365 0.956185 0.065 Uiso 0.55(2) 1 calc R U P B 2
H43C H 0.671846 -0.101431 0.836779 0.065 Uiso 0.55(2) 1 calc R U P B 2
C44 C 0.6483(3) -0.1723(7) 0.8272(10) 0.056(3) Uani 0.45(2) 1 d . . P B 1
H44 H 0.633604 -0.192720 0.853328 0.067 Uiso 0.45(2) 1 calc R U P B 1
H44A H 0.636276 -0.162683 0.752149 0.067 Uiso 0.45(2) 1 calc R U P B 1
C45 C 0.6740(3) -0.2214(6) 0.8411(12) 0.074(4) Uani 0.45(2) 1 d . . P B 1
H45 H 0.664862 -0.263232 0.803150 0.111 Uiso 0.45(2) 1 calc R U P B 1
H45A H 0.688432 -0.201591 0.814162 0.111 Uiso 0.45(2) 1 calc R U P B 1
H45B H 0.685762 -0.231604 0.915259 0.111 Uiso 0.45(2) 1 calc R U P B 1
C46 C 0.6475(3) -0.1818(6) 0.8722(16) 0.079(4) Uani 0.55(2) 1 d . . P B 2
H46 H 0.635123 -0.185359 0.914438 0.095 Uiso 0.55(2) 1 calc R U P B 2
H46A H 0.632643 -0.188844 0.798621 0.095 Uiso 0.55(2) 1 calc R U P B 2
C47 C 0.6709(3) -0.2370(6) 0.9032(18) 0.126(6) Uani 0.55(2) 1 d . . P B 2
H47 H 0.660024 -0.280769 0.892975 0.189 Uiso 0.55(2) 1 calc R U P B 2
H47A H 0.682934 -0.235289 0.860523 0.189 Uiso 0.55(2) 1 calc R U P B 2
H47B H 0.685421 -0.231793 0.976678 0.189 Uiso 0.55(2) 1 calc R U P B 2
O4 O 0.67846(4) 0.12291(10) 0.94565(15) 0.0415(4) Uani 1 1 d . . . . .
C48 C 0.69517(6) 0.18540(16) 0.9799(3) 0.0544(8) Uani 1 1 d . . . . .
H48 H 0.685783 0.212041 1.019233 0.065 Uiso 1 1 calc R U . . .
H48A H 0.693746 0.212556 0.919244 0.065 Uiso 1 1 calc R U . . .
C49 C 0.72966(6) 0.16920(16) 1.0493(3) 0.0582(9) Uani 1 1 d . . . . .
H49 H 0.740980 0.212158 1.077860 0.070 Uiso 1 1 calc R U . . .
H49A H 0.730524 0.141304 1.108580 0.070 Uiso 1 1 calc R U . . .
C50 C 0.74662(7) 0.13224(19) 0.9950(3) 0.0645(10) Uani 1 1 d . . . . .
H50 H 0.744064 0.157530 0.931551 0.077 Uiso 1 1 calc R U . . .
H50A H 0.737017 0.086830 0.973464 0.077 Uiso 1 1 calc R U . . .
C51 C 0.78191(7) 0.1243(2) 1.0654(4) 0.0908(15) Uani 1 1 d . . . . .
H51 H 0.791331 0.169092 1.088590 0.136 Uiso 1 1 calc R U . . .
H51A H 0.792441 0.101998 1.026541 0.136 Uiso 1 1 calc R U . . .
H51B H 0.784533 0.096629 1.126000 0.136 Uiso 1 1 calc R U . . .
O5 O 0.62728(4) 0.56318(10) 0.85023(14) 0.0404(4) Uani 1 1 d . . . . .
C52 C 0.65678(5) 0.52853(15) 0.9023(2) 0.0420(6) Uani 1 1 d . . . . .
H52 H 0.661500 0.500594 0.852430 0.050 Uiso 1 1 calc R U . . .
H52A H 0.656043 0.498512 0.957363 0.050 Uiso 1 1 calc R U . . .
C53 C 0.68163(6) 0.58271(16) 0.9492(2) 0.0473(7) Uani 1 1 d . . . . .
H53 H 0.675979 0.610681 0.997047 0.057 Uiso 1 1 calc R U . . .
H53A H 0.681427 0.612694 0.892829 0.057 Uiso 1 1 calc R U . . .
C54 C 0.71482(7) 0.55544(19) 1.0084(3) 0.0797(13) Uani 1 1 d . . . . .
H54 H 0.721278 0.530243 0.959883 0.096 Uiso 1 1 calc R U . . .
H54A H 0.714979 0.523328 1.062373 0.096 Uiso 1 1 calc R U . . .
C55 C 0.73859(8) 0.6123(2) 1.0599(4) 0.113(2) Uani 1 1 d . . . . .
H55 H 0.736553 0.647185 1.008204 0.169 Uiso 1 1 calc R U . . .
H55A H 0.760098 0.593718 1.088490 0.169 Uiso 1 1 calc R U . . .
H55B H 0.734370 0.632384 1.116198 0.169 Uiso 1 1 calc R U . . .
O6 O 0.57803(4) 0.63215(10) 0.75818(14) 0.0412(4) Uani 1 1 d . . . . .
C56 C 0.55214(5) 0.67804(14) 0.71085(19) 0.0357(6) Uani 1 1 d . . . . .
H56 H 0.536408 0.671743 0.740284 0.043 Uiso 1 1 calc R U . . .
H56A H 0.541585 0.670341 0.634810 0.043 Uiso 1 1 calc R U . . .
C57 C 0.56606(6) 0.74843(13) 0.73400(19) 0.0364(6) Uani 1 1 d . . . . .
H57 H 0.580676 0.754206 0.700046 0.044 Uiso 1 1 calc R U . . .
H57A H 0.578654 0.752734 0.809993 0.044 Uiso 1 1 calc R U . . .
C58 C 0.54164(6) 0.80535(14) 0.69795(19) 0.0377(6) Uani 1 1 d . . . . .
H58 H 0.530180 0.803590 0.621228 0.045 Uiso 1 1 calc R U . . .
H58A H 0.526030 0.797906 0.727593 0.045 Uiso 1 1 calc R U . . .
C59 C 0.55627(7) 0.87548(15) 0.7298(2) 0.0467(7) Uani 1 1 d . . . . .
H59 H 0.568393 0.877026 0.805478 0.070 Uiso 1 1 calc R U . . .
H59A H 0.539469 0.909696 0.708664 0.070 Uiso 1 1 calc R U . . .
H59B H 0.570373 0.884820 0.695795 0.070 Uiso 1 1 calc R U . . .
O7 O 0.36305(4) 0.51458(10) 0.36669(15) 0.0441(5) Uani 1 1 d . . . . .
C60 C 0.37699(6) 0.58039(15) 0.3962(2) 0.0420(6) Uani 1 1 d . . . . .
H60 H 0.395534 0.584888 0.379416 0.050 Uiso 1 1 calc R U . . .
H60A H 0.384115 0.587254 0.471952 0.050 Uiso 1 1 calc R U . . .
C61 C 0.35218(6) 0.63220(16) 0.3365(2) 0.0491(7) Uani 1 1 d . . . . .
H61 H 0.333328 0.625195 0.350939 0.059 Uiso 1 1 calc R U . . .
H61A H 0.345694 0.625263 0.261075 0.059 Uiso 1 1 calc R U . . .
C62 C 0.36383(10) 0.7045(2) 0.3647(4) 0.0813(12) Uani 1 1 d . . . . .
H62 H 0.385995 0.705344 0.372584 0.098 Uiso 0.448(8) 1 calc R U P C 1
H62A H 0.351461 0.732826 0.303266 0.098 Uiso 0.448(8) 1 calc R U P C 1
H62B H 0.375088 0.707060 0.441379 0.098 Uiso 0.552(8) 1 calc R U P C 2
H62C H 0.379642 0.713306 0.336288 0.098 Uiso 0.552(8) 1 calc R U P C 2
C63 C 0.36345(15) 0.7382(4) 0.4518(5) 0.050(2) Uani 0.448(8) 1 d . . P C 1
H63 H 0.371946 0.784074 0.455741 0.076 Uiso 0.448(8) 1 calc R U P C 1
H63A H 0.341664 0.740773 0.445208 0.076 Uiso 0.448(8) 1 calc R U P C 1
H63B H 0.376479 0.713068 0.515089 0.076 Uiso 0.448(8) 1 calc R U P C 1
C64 C 0.34270(19) 0.7550(3) 0.3334(7) 0.082(3) Uani 0.552(8) 1 d . . P C 2
H64 H 0.353590 0.798411 0.357062 0.123 Uiso 0.552(8) 1 calc R U P C 2
H64A H 0.331796 0.754893 0.257266 0.123 Uiso 0.552(8) 1 calc R U P C 2
H64B H 0.327220 0.748616 0.362885 0.123 Uiso 0.552(8) 1 calc R U P C 2
O8 O 0.33383(4) 0.39928(13) 0.32092(19) 0.0692(7) Uani 1 1 d . . . . .
C65 C 0.31541(9) 0.3431(3) 0.3148(4) 0.0522(15) Uani 0.636(6) 1 d . . P D 1
H65 H 0.319701 0.327449 0.385906 0.063 Uiso 0.636(6) 1 calc R U P D 1
H65A H 0.321204 0.305985 0.278933 0.063 Uiso 0.636(6) 1 calc R U P D 1
C66 C 0.28018(10) 0.3587(4) 0.2560(6) 0.0640(19) Uani 0.636(6) 1 d . . P D 1
H66 H 0.276482 0.384989 0.192340 0.077 Uiso 0.636(6) 1 calc R U P D 1
H66A H 0.272915 0.386345 0.300295 0.077 Uiso 0.636(6) 1 calc R U P D 1
C67 C 0.26087(19) 0.2894(4) 0.2256(7) 0.088(2) Uani 0.636(6) 1 d . . P D 1
H67 H 0.267420 0.263448 0.178089 0.105 Uiso 0.636(6) 1 calc R U P D 1
H67A H 0.266068 0.261961 0.289239 0.105 Uiso 0.636(6) 1 calc R U P D 1
C68 C 0.2294(2) 0.2997(5) 0.1792(8) 0.103(3) Uani 0.636(6) 1 d . . P D 1
H68 H 0.218465 0.255909 0.161934 0.154 Uiso 0.636(6) 1 calc R U P D 1
H68A H 0.222704 0.324655 0.226559 0.154 Uiso 0.636(6) 1 calc R U P D 1
H68B H 0.224056 0.326142 0.115426 0.154 Uiso 0.636(6) 1 calc R U P D 1
C69 C 0.3149(2) 0.4121(5) 0.3495(7) 0.052(2) Uiso 0.364(6) 1 d D . P D 2
H69 H 0.316354 0.461237 0.365570 0.062 Uiso 0.364(6) 1 calc R U P D 2
H69A H 0.320052 0.387557 0.415682 0.062 Uiso 0.364(6) 1 calc R U P D 2
C70 C 0.2812(2) 0.3965(6) 0.2784(8) 0.059(3) Uiso 0.364(6) 1 d D . P D 2
H70 H 0.267133 0.416277 0.307672 0.071 Uiso 0.364(6) 1 calc R U P D 2
H70A H 0.276045 0.418105 0.210043 0.071 Uiso 0.364(6) 1 calc R U P D 2
C71 C 0.2753(4) 0.3235(8) 0.2636(14) 0.093(5) Uiso 0.364(6) 1 d D . P D 2
H71 H 0.276473 0.303544 0.329323 0.111 Uiso 0.364(6) 1 calc R U P D 2
H71A H 0.292166 0.302505 0.248116 0.111 Uiso 0.364(6) 1 calc R U P D 2
C72 C 0.2441(8) 0.307(2) 0.179(3) 0.30(3) Uiso 0.364(6) 1 d D . P D 2
H72 H 0.241595 0.257207 0.172658 0.448 Uiso 0.364(6) 1 calc R U P D 2
H72A H 0.227213 0.326229 0.194080 0.448 Uiso 0.364(6) 1 calc R U P D 2
H72B H 0.242919 0.325190 0.112802 0.448 Uiso 0.364(6) 1 calc R 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
Ce1 N2 2.4288(19) 2_656 ?
Ce1 N2 2.4290(19) . ?
Ce1 N4 2.4320(18) . ?
Ce1 N4 2.4320(19) 2_656 ?
Ce1 N3 2.432(2) 2_656 ?
Ce1 N3 2.432(2) . ?
Ce1 N1 2.437(2) 2_656 ?
Ce1 N1 2.437(2) . ?
N1 C4 1.385(3) . ?
N1 C1 1.386(3) . ?
C1 N8 1.329(3) . ?
C1 C2 1.439(4) . ?
C2 C3 1.397(3) . ?
C2 C17 1.408(3) . ?
C3 C20 1.387(4) . ?
C3 C4 1.471(3) . ?
C4 N5 1.334(3) . ?
N2 C5 1.383(3) . ?
N2 C8 1.387(3) . ?
C5 N5 1.339(3) . ?
C5 C6 1.465(3) . ?
C6 C7 1.390(4) . ?
C6 C21 1.390(4) . ?
C7 C24 1.403(3) . ?
C7 C8 1.447(3) . ?
C8 N6 1.323(3) . ?
N3 C12 1.379(3) . ?
N3 C9 1.383(3) . ?
C9 N6 1.331(3) . ?
C9 C10 1.439(4) . ?
C10 C11 1.396(3) . ?
C10 C25 1.404(3) . ?
C11 C28 1.393(4) . ?
C11 C12 1.461(3) . ?
C12 N7 1.346(3) . ?
N4 C13 1.374(3) . ?
N4 C16 1.388(3) . ?
C13 N7 1.337(3) . ?
C13 C14 1.472(3) . ?
C14 C15 1.391(4) . ?
C14 C29 1.392(4) . ?
C15 C32 1.403(3) . ?
C15 C16 1.444(4) . ?
C16 N8 1.328(4) . ?
C17 C18 1.370(4) . ?
C18 O1 1.366(3) . ?
C18 C19 1.436(4) . ?
C19 O2 1.352(3) . ?
C19 C20 1.397(3) . ?
C21 C22 1.391(3) . ?
C22 O3 1.364(3) . ?
C22 C23 1.424(4) . ?
C23 C24 1.372(4) . ?
C23 O4 1.379(3) . ?
C25 C26 1.369(4) . ?
C26 O5 1.367(3) . ?
C26 C27 1.434(3) . ?
C27 O6 1.358(3) . ?
C27 C28 1.393(3) . ?
C29 C30 1.392(3) . ?
C30 O7 1.367(3) . ?
C30 C31 1.425(4) . ?
C31 C32 1.365(4) . ?
C31 O8 1.373(3) . ?
O1 C33 1.434(3) . ?
C33 C34 1.511(4) . ?
C34 C35 1.522(4) . ?
C35 C37 1.283(16) . ?
C35 C36 1.670(15) . ?
O2 C38 1.427(3) . ?
C38 C39 1.512(4) . ?
C39 C40 1.519(4) . ?
C40 C41 1.522(4) . ?
O3 C42 1.429(3) . ?
C42 C43 1.507(4) . ?
C43 C44 1.497(14) . ?
C43 C46 1.581(13) . ?
C44 C45 1.485(17) . ?
C46 C47 1.472(16) . ?
O4 C48 1.429(3) . ?
C48 C49 1.524(4) . ?
C49 C50 1.500(5) . ?
C50 C51 1.531(4) . ?
O5 C52 1.431(3) . ?
C52 C53 1.509(4) . ?
C53 C54 1.515(4) . ?
C54 C55 1.529(5) . ?
O6 C56 1.430(3) . ?
C56 C57 1.508(4) . ?
C57 C58 1.525(4) . ?
C58 C59 1.524(4) . ?
O7 C60 1.433(3) . ?
C60 C61 1.508(4) . ?
C61 C62 1.517(5) . ?
C62 C64 1.338(7) . ?
C62 C63 1.407(8) . ?
O8 C69 1.143(9) . ?
O8 C65 1.381(5) . ?
C65 C66 1.528(6) . ?
C66 C67 1.592(10) . ?
C67 C68 1.347(14) . ?
C69 C70 1.497(12) . ?
C70 C71 1.464(14) . ?
C71 C72 1.485(19) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Ce1 N2 130.06(10) 2_656 . ?
N2 Ce1 N4 93.52(6) 2_656 . ?
N2 Ce1 N4 107.18(6) . . ?
N2 Ce1 N4 107.17(6) 2_656 2_656 ?
N2 Ce1 N4 93.52(6) . 2_656 ?
N4 Ce1 N4 130.02(10) . 2_656 ?
N2 Ce1 N3 70.93(7) 2_656 2_656 ?
N2 Ce1 N3 156.99(7) . 2_656 ?
N4 Ce1 N3 77.02(6) . 2_656 ?
N4 Ce1 N3 68.31(6) 2_656 2_656 ?
N2 Ce1 N3 156.99(7) 2_656 . ?
N2 Ce1 N3 70.93(7) . . ?
N4 Ce1 N3 68.31(6) . . ?
N4 Ce1 N3 77.02(7) 2_656 . ?
N3 Ce1 N3 90.62(10) 2_656 . ?
N2 Ce1 N1 68.22(6) 2_656 2_656 ?
N2 Ce1 N1 77.20(6) . 2_656 ?
N4 Ce1 N1 157.02(7) . 2_656 ?
N4 Ce1 N1 70.87(7) 2_656 2_656 ?
N3 Ce1 N1 108.04(6) 2_656 2_656 ?
N3 Ce1 N1 132.64(6) . 2_656 ?
N2 Ce1 N1 77.20(6) 2_656 . ?
N2 Ce1 N1 68.22(6) . . ?
N4 Ce1 N1 70.87(7) . . ?
N4 Ce1 N1 157.02(7) 2_656 . ?
N3 Ce1 N1 132.64(6) 2_656 . ?
N3 Ce1 N1 108.04(6) . . ?
N1 Ce1 N1 90.85(10) 2_656 . ?
C4 N1 C1 107.1(2) . . ?
C4 N1 Ce1 124.20(14) . . ?
C1 N1 Ce1 119.90(16) . . ?
N8 C1 N1 127.7(2) . . ?
N8 C1 C2 122.7(2) . . ?
N1 C1 C2 109.6(2) . . ?
C3 C2 C17 121.3(3) . . ?
C3 C2 C1 108.1(2) . . ?
C17 C2 C1 130.6(2) . . ?
C20 C3 C2 121.3(2) . . ?
C20 C3 C4 133.6(2) . . ?
C2 C3 C4 105.2(2) . . ?
N5 C4 N1 126.4(2) . . ?
N5 C4 C3 123.7(2) . . ?
N1 C4 C3 109.9(2) . . ?
C5 N2 C8 107.63(19) . . ?
C5 N2 Ce1 123.39(14) . . ?
C8 N2 Ce1 119.79(16) . . ?
N5 C5 N2 127.3(2) . . ?
N5 C5 C6 123.2(2) . . ?
N2 C5 C6 109.5(2) . . ?
C7 C6 C21 121.4(2) . . ?
C7 C6 C5 105.8(2) . . ?
C21 C6 C5 132.7(2) . . ?
C6 C7 C24 121.6(2) . . ?
C6 C7 C8 108.0(2) . . ?
C24 C7 C8 130.4(2) . . ?
N6 C8 N2 128.1(2) . . ?
N6 C8 C7 123.0(2) . . ?
N2 C8 C7 108.9(2) . . ?
C12 N3 C9 106.8(2) . . ?
C12 N3 Ce1 123.99(14) . . ?
C9 N3 Ce1 120.56(15) . . ?
N6 C9 N3 127.3(2) . . ?
N6 C9 C10 122.8(2) . . ?
N3 C9 C10 109.9(2) . . ?
C11 C10 C25 121.8(2) . . ?
C11 C10 C9 107.5(2) . . ?
C25 C10 C9 130.7(2) . . ?
C28 C11 C10 121.0(2) . . ?
C28 C11 C12 133.6(2) . . ?
C10 C11 C12 105.4(2) . . ?
N7 C12 N3 126.4(2) . . ?
N7 C12 C11 123.4(2) . . ?
N3 C12 C11 110.20(19) . . ?
C13 N4 C16 107.8(2) . . ?
C13 N4 Ce1 123.20(14) . . ?
C16 N4 Ce1 119.53(16) . . ?
N7 C13 N4 127.9(2) . . ?
N7 C13 C14 122.6(2) . . ?
N4 C13 C14 109.5(2) . . ?
C15 C14 C29 121.7(2) . . ?
C15 C14 C13 105.6(2) . . ?
C29 C14 C13 132.7(2) . . ?
C14 C15 C32 121.2(3) . . ?
C14 C15 C16 107.9(2) . . ?
C32 C15 C16 130.9(3) . . ?
N8 C16 N4 128.1(2) . . ?
N8 C16 C15 122.8(2) . . ?
N4 C16 C15 109.0(2) . . ?
C4 N5 C5 122.3(2) . . ?
C8 N6 C9 124.3(2) . . ?
C13 N7 C12 121.8(2) . . ?
C16 N8 C1 123.9(2) . . ?
C18 C17 C2 117.9(2) . . ?
O1 C18 C17 125.2(2) . . ?
O1 C18 C19 113.7(2) . . ?
C17 C18 C19 121.1(2) . . ?
O2 C19 C20 126.2(2) . . ?
O2 C19 C18 113.5(2) . . ?
C20 C19 C18 120.3(3) . . ?
C3 C20 C19 118.1(2) . . ?
C6 C21 C22 117.5(2) . . ?
O3 C22 C21 124.9(2) . . ?
O3 C22 C23 114.3(2) . . ?
C21 C22 C23 120.9(2) . . ?
C24 C23 O4 124.2(2) . . ?
C24 C23 C22 121.3(2) . . ?
O4 C23 C22 114.5(2) . . ?
C23 C24 C7 117.4(2) . . ?
C26 C25 C10 117.7(2) . . ?
O5 C26 C25 125.7(2) . . ?
O5 C26 C27 113.3(2) . . ?
C25 C26 C27 121.0(2) . . ?
O6 C27 C28 125.9(2) . . ?
O6 C27 C26 113.2(2) . . ?
C28 C27 C26 120.9(2) . . ?
C11 C28 C27 117.7(2) . . ?
C14 C29 C30 117.3(3) . . ?
O7 C30 C29 125.2(3) . . ?
O7 C30 C31 114.1(2) . . ?
C29 C30 C31 120.7(3) . . ?
C32 C31 O8 122.5(3) . . ?
C32 C31 C30 121.5(2) . . ?
O8 C31 C30 116.1(3) . . ?
C31 C32 C15 117.7(3) . . ?
C18 O1 C33 117.2(2) . . ?
O1 C33 C34 107.5(2) . . ?
C33 C34 C35 112.7(3) . . ?
C37 C35 C34 122.7(8) . . ?
C34 C35 C36 109.2(5) . . ?
C19 O2 C38 119.29(19) . . ?
O2 C38 C39 106.08(19) . . ?
C38 C39 C40 114.6(2) . . ?
C39 C40 C41 113.0(2) . . ?
C22 O3 C42 117.42(18) . . ?
O3 C42 C43 107.8(2) . . ?
C44 C43 C42 110.5(5) . . ?
C42 C43 C46 110.9(5) . . ?
C45 C44 C43 111.4(9) . . ?
C47 C46 C43 116.0(10) . . ?
C23 O4 C48 115.9(2) . . ?
O4 C48 C49 108.3(2) . . ?
C50 C49 C48 114.2(3) . . ?
C49 C50 C51 111.6(3) . . ?
C26 O5 C52 117.8(2) . . ?
O5 C52 C53 106.4(2) . . ?
C52 C53 C54 114.1(3) . . ?
C53 C54 C55 111.8(3) . . ?
C27 O6 C56 119.48(19) . . ?
O6 C56 C57 106.22(19) . . ?
C56 C57 C58 114.3(2) . . ?
C59 C58 C57 113.0(2) . . ?
C30 O7 C60 117.68(19) . . ?
O7 C60 C61 107.6(2) . . ?
C60 C61 C62 112.5(3) . . ?
C64 C62 C61 118.6(5) . . ?
C63 C62 C61 122.6(5) . . ?
C69 O8 C31 126.3(5) . . ?
C31 O8 C65 119.2(3) . . ?
O8 C65 C66 111.7(5) . . ?
C65 C66 C67 109.3(6) . . ?
C68 C67 C66 112.2(7) . . ?
O8 C69 C70 117.5(8) . . ?
C71 C70 C69 112.3(12) . . ?
C70 C71 C72 113(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C4 N1 C1 N8 -174.3(2) . . . . ?
Ce1 N1 C1 N8 37.0(3) . . . . ?
C4 N1 C1 C2 4.5(2) . . . . ?
Ce1 N1 C1 C2 -144.26(15) . . . . ?
N8 C1 C2 C3 175.0(2) . . . . ?
N1 C1 C2 C3 -3.8(3) . . . . ?
N8 C1 C2 C17 -7.1(4) . . . . ?
N1 C1 C2 C17 174.0(2) . . . . ?
C17 C2 C3 C20 2.0(3) . . . . ?
C1 C2 C3 C20 -180.0(2) . . . . ?
C17 C2 C3 C4 -176.6(2) . . . . ?
C1 C2 C3 C4 1.5(2) . . . . ?
C1 N1 C4 N5 176.0(2) . . . . ?
Ce1 N1 C4 N5 -36.9(3) . . . . ?
C1 N1 C4 C3 -3.6(2) . . . . ?
Ce1 N1 C4 C3 143.53(15) . . . . ?
C20 C3 C4 N5 3.4(4) . . . . ?
C2 C3 C4 N5 -178.3(2) . . . . ?
C20 C3 C4 N1 -177.0(2) . . . . ?
C2 C3 C4 N1 1.2(2) . . . . ?
C8 N2 C5 N5 -175.2(2) . . . . ?
Ce1 N2 C5 N5 38.3(3) . . . . ?
C8 N2 C5 C6 3.5(2) . . . . ?
Ce1 N2 C5 C6 -143.03(15) . . . . ?
N5 C5 C6 C7 177.0(2) . . . . ?
N2 C5 C6 C7 -1.7(2) . . . . ?
N5 C5 C6 C21 -5.2(4) . . . . ?
N2 C5 C6 C21 176.1(2) . . . . ?
C21 C6 C7 C24 -1.1(3) . . . . ?
C5 C6 C7 C24 177.0(2) . . . . ?
C21 C6 C7 C8 -178.8(2) . . . . ?
C5 C6 C7 C8 -0.7(2) . . . . ?
C5 N2 C8 N6 174.3(2) . . . . ?
Ce1 N2 C8 N6 -37.8(3) . . . . ?
C5 N2 C8 C7 -3.8(2) . . . . ?
Ce1 N2 C8 C7 144.07(15) . . . . ?
C6 C7 C8 N6 -175.5(2) . . . . ?
C24 C7 C8 N6 7.2(4) . . . . ?
C6 C7 C8 N2 2.8(2) . . . . ?
C24 C7 C8 N2 -174.5(2) . . . . ?
C12 N3 C9 N6 -174.5(2) . . . . ?
Ce1 N3 C9 N6 36.5(3) . . . . ?
C12 N3 C9 C10 4.2(2) . . . . ?
Ce1 N3 C9 C10 -144.73(15) . . . . ?
N6 C9 C10 C11 176.1(2) . . . . ?
N3 C9 C10 C11 -2.7(2) . . . . ?
N6 C9 C10 C25 -6.2(4) . . . . ?
N3 C9 C10 C25 175.0(2) . . . . ?
C25 C10 C11 C28 0.1(3) . . . . ?
C9 C10 C11 C28 178.0(2) . . . . ?
C25 C10 C11 C12 -177.8(2) . . . . ?
C9 C10 C11 C12 0.1(2) . . . . ?
C9 N3 C12 N7 174.3(2) . . . . ?
Ce1 N3 C12 N7 -38.1(3) . . . . ?
C9 N3 C12 C11 -4.2(2) . . . . ?
Ce1 N3 C12 C11 143.43(15) . . . . ?
C28 C11 C12 N7 6.5(4) . . . . ?
C10 C11 C12 N7 -176.0(2) . . . . ?
C28 C11 C12 N3 -175.0(2) . . . . ?
C10 C11 C12 N3 2.5(2) . . . . ?
C16 N4 C13 N7 -175.9(2) . . . . ?
Ce1 N4 C13 N7 38.1(3) . . . . ?
C16 N4 C13 C14 3.3(2) . . . . ?
Ce1 N4 C13 C14 -142.71(15) . . . . ?
N7 C13 C14 C15 177.7(2) . . . . ?
N4 C13 C14 C15 -1.6(2) . . . . ?
N7 C13 C14 C29 -4.7(4) . . . . ?
N4 C13 C14 C29 176.1(2) . . . . ?
C29 C14 C15 C32 -0.5(4) . . . . ?
C13 C14 C15 C32 177.5(2) . . . . ?
C29 C14 C15 C16 -178.7(2) . . . . ?
C13 C14 C15 C16 -0.8(2) . . . . ?
C13 N4 C16 N8 174.9(2) . . . . ?
Ce1 N4 C16 N8 -37.6(3) . . . . ?
C13 N4 C16 C15 -3.8(2) . . . . ?
Ce1 N4 C16 C15 143.72(16) . . . . ?
C14 C15 C16 N8 -176.0(2) . . . . ?
C32 C15 C16 N8 6.0(4) . . . . ?
C14 C15 C16 N4 2.8(3) . . . . ?
C32 C15 C16 N4 -175.2(2) . . . . ?
N1 C4 N5 C5 -3.4(3) . . . . ?
C3 C4 N5 C5 176.1(2) . . . . ?
N2 C5 N5 C4 2.6(3) . . . . ?
C6 C5 N5 C4 -175.9(2) . . . . ?
N2 C8 N6 C9 -2.5(4) . . . . ?
C7 C8 N6 C9 175.4(2) . . . . ?
N3 C9 N6 C8 3.4(4) . . . . ?
C10 C9 N6 C8 -175.3(2) . . . . ?
N4 C13 N7 C12 2.2(4) . . . . ?
C14 C13 N7 C12 -177.0(2) . . . . ?
N3 C12 N7 C13 -2.3(3) . . . . ?
C11 C12 N7 C13 175.9(2) . . . . ?
N4 C16 N8 C1 -3.4(4) . . . . ?
C15 C16 N8 C1 175.1(2) . . . . ?
N1 C1 N8 C16 3.8(4) . . . . ?
C2 C1 N8 C16 -174.9(2) . . . . ?
C3 C2 C17 C18 0.4(3) . . . . ?
C1 C2 C17 C18 -177.2(2) . . . . ?
C2 C17 C18 O1 176.7(2) . . . . ?
C2 C17 C18 C19 -2.2(3) . . . . ?
O1 C18 C19 O2 1.4(3) . . . . ?
C17 C18 C19 O2 -179.6(2) . . . . ?
O1 C18 C19 C20 -177.2(2) . . . . ?
C17 C18 C19 C20 1.7(4) . . . . ?
C2 C3 C20 C19 -2.4(3) . . . . ?
C4 C3 C20 C19 175.6(2) . . . . ?
O2 C19 C20 C3 -177.9(2) . . . . ?
C18 C19 C20 C3 0.6(3) . . . . ?
C7 C6 C21 C22 1.2(3) . . . . ?
C5 C6 C21 C22 -176.3(2) . . . . ?
C6 C21 C22 O3 179.7(2) . . . . ?
C6 C21 C22 C23 0.1(3) . . . . ?
O3 C22 C23 C24 178.8(2) . . . . ?
C21 C22 C23 C24 -1.5(4) . . . . ?
O3 C22 C23 O4 -1.6(3) . . . . ?
C21 C22 C23 O4 178.0(2) . . . . ?
O4 C23 C24 C7 -177.9(2) . . . . ?
C22 C23 C24 C7 1.6(4) . . . . ?
C6 C7 C24 C23 -0.3(3) . . . . ?
C8 C7 C24 C23 176.7(2) . . . . ?
C11 C10 C25 C26 0.9(3) . . . . ?
C9 C10 C25 C26 -176.5(2) . . . . ?
C10 C25 C26 O5 177.9(2) . . . . ?
C10 C25 C26 C27 -0.8(3) . . . . ?
O5 C26 C27 O6 0.7(3) . . . . ?
C25 C26 C27 O6 179.6(2) . . . . ?
O5 C26 C27 C28 -179.1(2) . . . . ?
C25 C26 C27 C28 -0.2(4) . . . . ?
C10 C11 C28 C27 -1.1(3) . . . . ?
C12 C11 C28 C27 176.1(2) . . . . ?
O6 C27 C28 C11 -178.6(2) . . . . ?
C26 C27 C28 C11 1.2(3) . . . . ?
C15 C14 C29 C30 0.9(3) . . . . ?
C13 C14 C29 C30 -176.4(2) . . . . ?
C14 C29 C30 O7 179.5(2) . . . . ?
C14 C29 C30 C31 -0.3(4) . . . . ?
O7 C30 C31 C32 179.5(2) . . . . ?
C29 C30 C31 C32 -0.7(4) . . . . ?
O7 C30 C31 O8 -0.4(4) . . . . ?
C29 C30 C31 O8 179.4(2) . . . . ?
O8 C31 C32 C15 -179.0(3) . . . . ?
C30 C31 C32 C15 1.2(4) . . . . ?
C14 C15 C32 C31 -0.6(4) . . . . ?
C16 C15 C32 C31 177.2(3) . . . . ?
C17 C18 O1 C33 -2.0(3) . . . . ?
C19 C18 O1 C33 176.9(2) . . . . ?
C18 O1 C33 C34 176.8(2) . . . . ?
O1 C33 C34 C35 -176.8(3) . . . . ?
C33 C34 C35 C37 -49(2) . . . . ?
C33 C34 C35 C36 -78.6(6) . . . . ?
C20 C19 O2 C38 -0.2(4) . . . . ?
C18 C19 O2 C38 -178.7(2) . . . . ?
C19 O2 C38 C39 177.2(2) . . . . ?
O2 C38 C39 C40 179.5(2) . . . . ?
C38 C39 C40 C41 176.5(2) . . . . ?
C21 C22 O3 C42 -3.1(3) . . . . ?
C23 C22 O3 C42 176.5(2) . . . . ?
C22 O3 C42 C43 172.0(2) . . . . ?
O3 C42 C43 C44 -160.4(7) . . . . ?
O3 C42 C43 C46 172.5(8) . . . . ?
C42 C43 C44 C45 173.1(7) . . . . ?
C42 C43 C46 C47 -175.4(9) . . . . ?
C24 C23 O4 C48 -0.6(4) . . . . ?
C22 C23 O4 C48 179.9(2) . . . . ?
C23 O4 C48 C49 175.7(3) . . . . ?
O4 C48 C49 C50 63.0(4) . . . . ?
C48 C49 C50 C51 173.9(3) . . . . ?
C25 C26 O5 C52 2.5(3) . . . . ?
C27 C26 O5 C52 -178.6(2) . . . . ?
C26 O5 C52 C53 -178.1(2) . . . . ?
O5 C52 C53 C54 179.9(3) . . . . ?
C52 C53 C54 C55 -176.3(4) . . . . ?
C28 C27 O6 C56 0.4(4) . . . . ?
C26 C27 O6 C56 -179.4(2) . . . . ?
C27 O6 C56 C57 178.9(2) . . . . ?
O6 C56 C57 C58 -174.83(19) . . . . ?
C56 C57 C58 C59 175.6(2) . . . . ?
C29 C30 O7 C60 -5.0(4) . . . . ?
C31 C30 O7 C60 174.8(2) . . . . ?
C30 O7 C60 C61 175.7(2) . . . . ?
O7 C60 C61 C62 177.7(3) . . . . ?
C60 C61 C62 C64 -167.1(5) . . . . ?
C60 C61 C62 C63 -83.3(5) . . . . ?
C32 C31 O8 C69 101.4(7) . . . . ?
C30 C31 O8 C69 -78.8(7) . . . . ?
C32 C31 O8 C65 16.4(5) . . . . ?
C30 C31 O8 C65 -163.7(3) . . . . ?
C31 O8 C65 C66 173.2(4) . . . . ?
O8 C65 C66 C67 165.3(5) . . . . ?
C65 C66 C67 C68 176.1(7) . . . . ?
C31 O8 C69 C70 -165.4(7) . . . . ?
O8 C69 C70 C71 67.3(13) . . . . ?
C69 C70 C71 C72 -169(2) . . . . ?

_refine_diff_density_max         0.996
_refine_diff_density_min         -1.451
_refine_diff_density_rms         0.065


_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_diffrn_radiation_source         ?
_diffrn_radiation_monochromator  graphite
_chemical_absolute_configuration ?
####################################################################### 
# 
# 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_CeobPc2TBA@233K
_database_code_depnum_ccdc_archive 'CCDC 2332908'
loop_
_audit_author_name
_audit_author_address
'Yoji Horii' 'Nara Womens University'
_audit_update_record             
;
2024-04-02 deposited with the CCDC.	2024-04-17 downloaded from the CCDC.
;

_vrf_PLAT220_CeobPc2TBA@233K     
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range       10.0 Ratio
RESPONSE: This alert originates from heavy disorder on alkyl chains. 
;
_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C128 H160 Ce N16 O16, C16 H36 N'
_chemical_formula_sum            'C144 H196 Ce N17 O16'
_chemical_formula_weight         2561.36

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ce Ce -0.2486 2.6331 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 2/a'
_space_group_name_Hall           '-I 2ya'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   33.8407(3)
_cell_length_b                   11.26360(10)
_cell_length_c                   36.7134(4)
_cell_angle_alpha                90
_cell_angle_beta                 95.2860(10)
_cell_angle_gamma                90
_cell_volume                     13934.5(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    233

_cell_measurement_reflns_used    113734

_cell_measurement_theta_min      1.8370

_cell_measurement_theta_max      32.0800


_exptl_crystal_description       plate

_exptl_crystal_colour            blue

_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.221
_exptl_crystal_F_000             5460
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.283

_exptl_crystal_size_mid          0.072

_exptl_crystal_size_min          0.049

_exptl_absorpt_coefficient_mu    0.394
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan

_exptl_absorpt_correction_T_min  0.90544

_exptl_absorpt_correction_T_max  1.00000

_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      233(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'

_diffrn_measurement_method       'ω scans'

_diffrn_detector_area_resol_mean ?

_diffrn_reflns_number            75187
_diffrn_reflns_av_unetI/netI     0.0223
_diffrn_reflns_av_R_equivalents  0.0350
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_theta_min         1.892
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             15999
_reflns_number_gt                14721
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'

_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Yadokari-XG 2009 (Wakita Nemoto et al., 2009)'

_computing_publication_material  
;Yadokari-XG 2009 (Wakita,Nemoto et al., 2009)
;

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0552P)²+10.4534P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    ?

_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         15999
_refine_ls_number_parameters     973
_refine_ls_number_restraints     41
_refine_ls_R_factor_all          0.0410
_refine_ls_R_factor_gt           0.0368
_refine_ls_wR_factor_ref         0.0987
_refine_ls_wR_factor_gt          0.0957
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_restrained_S_all      1.085
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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 0.250000 0.51150(2) 0.500000 0.02579(5) Uani 1 2 d S T P . .
N1 N 0.26402(4) 0.36908(15) 0.44953(4) 0.0365(3) Uani 1 1 d . . . . .
C1 C 0.30168(5) 0.37403(18) 0.43823(5) 0.0381(4) Uani 1 1 d . . . . .
C2 C 0.29922(5) 0.38179(19) 0.39849(5) 0.0418(4) Uani 1 1 d . . . . .
C3 C 0.25904(5) 0.37372(19) 0.38632(6) 0.0413(4) Uani 1 1 d . . . . .
C4 C 0.23767(5) 0.36476(17) 0.41885(5) 0.0366(4) Uani 1 1 d . . . . .
N2 N 0.19218(4) 0.37434(13) 0.48239(4) 0.0330(3) Uani 1 1 d . . . . .
C5 C 0.17828(5) 0.34939(15) 0.44713(5) 0.0334(4) Uani 1 1 d . . . . .
C6 C 0.13633(5) 0.31702(16) 0.44572(5) 0.0354(4) Uani 1 1 d . . . . .
C7 C 0.12616(5) 0.32065(17) 0.48144(5) 0.0365(4) Uani 1 1 d . . . . .
C8 C 0.16191(5) 0.35649(16) 0.50418(5) 0.0352(4) Uani 1 1 d . . . . .
N3 N 0.33613(4) 0.36538(15) 0.45933(5) 0.0396(4) Uani 1 1 d . . . . .
N4 N 0.19835(4) 0.35125(14) 0.41739(4) 0.0364(3) Uani 1 1 d . . . . .
C9 C 0.32782(6) 0.3990(2) 0.37394(6) 0.0478(5) Uani 1 1 d . . . . .
H9 H 0.354933 0.402692 0.382141 0.057 Uiso 1 1 calc R U . . .
C10 C 0.31520(6) 0.4105(2) 0.33734(6) 0.0518(5) Uani 1 1 d . . . . .
C11 C 0.27399(6) 0.4014(2) 0.32481(6) 0.0508(5) Uani 1 1 d . . . . .
C12 C 0.24609(6) 0.3826(2) 0.34931(6) 0.0471(5) Uani 1 1 d . . . . .
H12 H 0.219011 0.375843 0.341228 0.056 Uiso 1 1 calc R U . . .
C13 C 0.10909(5) 0.28549(18) 0.41667(6) 0.0409(4) Uani 1 1 d . . . . .
H13 H 0.116294 0.284558 0.392546 0.049 Uiso 1 1 calc R U . . .
C14 C 0.07097(5) 0.25545(19) 0.42431(6) 0.0424(4) Uani 1 1 d . . . . .
C15 C 0.06079(5) 0.25471(18) 0.46099(6) 0.0403(4) Uani 1 1 d . . . . .
C16 C 0.08800(5) 0.28788(18) 0.48962(6) 0.0394(4) Uani 1 1 d . . . . .
H16 H 0.081107 0.288437 0.513847 0.047 Uiso 1 1 calc R U . . .
O1 O 0.33946(5) 0.4315(2) 0.31024(5) 0.0682(5) Uani 1 1 d . . . . .
C17 C 0.38077(8) 0.4461(4) 0.32075(8) 0.0778(9) Uani 1 1 d D . . . .
H118 H 0.390841 0.381003 0.336732 0.056(15) Uiso 0.5457 1 calc R . P A 1
H119 H 0.385830 0.521458 0.333664 0.09(2) Uiso 0.5457 1 calc R . P A 1
H120 H 0.392607 0.368544 0.327145 0.030(13) Uiso 0.4543 1 calc R . P B 2
H121 H 0.384317 0.496868 0.342475 0.06(2) Uiso 0.4543 1 calc R . P B 2
C18 C 0.40044(18) 0.4448(10) 0.28481(18) 0.088(2) Uani 0.5457 1 d D . P C 1
H122 H 0.394806 0.368841 0.272397 0.105 Uiso 0.5457 1 calc R U P C 1
H123 H 0.388884 0.508001 0.268854 0.105 Uiso 0.5457 1 calc R U P C 1
C19 C 0.4442(2) 0.4619(12) 0.2905(2) 0.162(6) Uani 0.5457 1 d D . P C 1
H124 H 0.454874 0.418406 0.312335 0.195 Uiso 0.5457 1 calc R U P C 1
H125 H 0.456652 0.430808 0.269431 0.195 Uiso 0.5457 1 calc R U P C 1
C20 C 0.4529(4) 0.5866(13) 0.2949(5) 0.237(9) Uani 0.5457 1 d D . P C 1
H126 H 0.481456 0.597746 0.298653 0.356 Uiso 0.5457 1 calc R U P C 1
H127 H 0.442529 0.629235 0.273175 0.356 Uiso 0.5457 1 calc R U P C 1
H128 H 0.440755 0.616865 0.315971 0.356 Uiso 0.5457 1 calc R U P C 1
C21 C 0.4022(4) 0.5019(8) 0.2899(3) 0.087(3) Uiso 0.4543 1 d D . P C 2
H129 H 0.428326 0.533543 0.298632 0.105 Uiso 0.4543 1 calc R U P C 2
H130 H 0.386303 0.563779 0.276730 0.105 Uiso 0.4543 1 calc R U P C 2
C22 C 0.4052(6) 0.3861(16) 0.2663(6) 0.224(9) Uiso 0.4543 1 d D . P C 2
H131 H 0.430613 0.385362 0.255381 0.268 Uiso 0.4543 1 calc R U P C 2
H132 H 0.404277 0.316028 0.281989 0.268 Uiso 0.4543 1 calc R U P C 2
C23 C 0.3708(12) 0.381(5) 0.2358(11) 0.62(4) Uiso 0.4543 1 d D . P C 2
H133 H 0.372980 0.309722 0.221438 0.933 Uiso 0.4543 1 calc R U P C 2
H134 H 0.345735 0.381062 0.246641 0.933 Uiso 0.4543 1 calc R U P C 2
H135 H 0.372020 0.450261 0.220085 0.933 Uiso 0.4543 1 calc R U P C 2
O2 O 0.26570(5) 0.41458(19) 0.28786(4) 0.0646(5) Uani 1 1 d . . . . .
C24 C 0.22542(7) 0.3986(3) 0.27356(7) 0.0623(6) Uani 1 1 d . . . . .
H24 H 0.208455 0.457540 0.284082 0.075 Uiso 1 1 calc R U . . .
H24A H 0.216196 0.319244 0.279723 0.075 Uiso 1 1 calc R U . . .
C25 C 0.22337(9) 0.4133(3) 0.23248(7) 0.0716(7) Uani 1 1 d . . . . .
H25 H 0.230036 0.495486 0.226729 0.086 Uiso 1 1 calc R U . . .
H25A H 0.243114 0.361395 0.222741 0.086 Uiso 1 1 calc R U . . .
C26 C 0.18277(11) 0.3839(4) 0.21406(10) 0.1071(13) Uani 1 1 d . . . . .
H26 H 0.162820 0.431526 0.225176 0.128 Uiso 1 1 calc R U . . .
H26A H 0.176995 0.300068 0.218287 0.128 Uiso 1 1 calc R U . . .
C27 C 0.17953(16) 0.4074(5) 0.17315(11) 0.1382(19) Uani 1 1 d . . . . .
H27 H 0.200562 0.365501 0.162278 0.207 Uiso 1 1 calc R U . . .
H27A H 0.181960 0.491914 0.168815 0.207 Uiso 1 1 calc R U . . .
H27B H 0.153989 0.379724 0.162228 0.207 Uiso 1 1 calc R U . . .
O3 O 0.04090(4) 0.22494(17) 0.39853(4) 0.0575(4) Uani 1 1 d . . . . .
C28 C 0.04964(8) 0.2242(4) 0.36109(8) 0.0862(11) Uani 1 1 d D . . . .
H136 H 0.065901 0.293870 0.356715 0.103 Uiso 1 1 calc R U . . .
H137 H 0.024717 0.231425 0.345388 0.103 Uiso 1 1 calc R U . . .
C29 C 0.07088(11) 0.1156(5) 0.35031(12) 0.1199(17) Uani 1 1 d D . . . .
H138 H 0.096127 0.111085 0.365637 0.144 Uiso 0.797(6) 1 calc R U P D 1
H139 H 0.077235 0.126052 0.324999 0.144 Uiso 0.797(6) 1 calc R U P D 1
H140 H 0.053742 0.045309 0.349407 0.144 Uiso 0.203(6) 1 calc R U P D 2
H141 H 0.094918 0.100462 0.366647 0.144 Uiso 0.203(6) 1 calc R U P D 2
C30 C 0.0503(2) -0.0013(6) 0.3527(2) 0.134(3) Uani 0.797(6) 1 d . . P D 1
H142 H 0.025134 0.002587 0.337326 0.161 Uiso 0.797(6) 1 calc R U P D 1
H143 H 0.044023 -0.012354 0.378019 0.161 Uiso 0.797(6) 1 calc R U P D 1
C31 C 0.0743(2) -0.1171(8) 0.3408(3) 0.204(5) Uani 0.797(6) 1 d . . P D 1
H144 H 0.058296 -0.187453 0.343463 0.307 Uiso 0.797(6) 1 calc R U P D 1
H145 H 0.080039 -0.109155 0.315540 0.307 Uiso 0.797(6) 1 calc R U P D 1
H146 H 0.098989 -0.124144 0.356365 0.307 Uiso 0.797(6) 1 calc R U P D 1
C32 C 0.0807(8) 0.154(3) 0.3117(6) 0.163(12) Uiso 0.203(6) 1 d D . P D 2
H147 H 0.085184 0.083408 0.297208 0.196 Uiso 0.203(6) 1 calc R U P D 2
H148 H 0.057768 0.196471 0.299607 0.196 Uiso 0.203(6) 1 calc R U P D 2
C33 C 0.1176(7) 0.236(2) 0.3122(7) 0.138(10) Uiso 0.203(6) 1 d D . P D 2
H149 H 0.122130 0.256723 0.287280 0.207 Uiso 0.203(6) 1 calc R U P D 2
H150 H 0.113131 0.307072 0.325945 0.207 Uiso 0.203(6) 1 calc R U P D 2
H151 H 0.140567 0.193925 0.323543 0.207 Uiso 0.203(6) 1 calc R U P D 2
O4 O 0.02262(4) 0.21849(14) 0.46507(4) 0.0479(4) Uani 1 1 d . . . . .
C34 C 0.01257(6) 0.1988(2) 0.50153(6) 0.0462(5) Uani 1 1 d . . . . .
H34 H 0.013703 0.273762 0.515128 0.055 Uiso 1 1 calc R U . . .
H34A H 0.031475 0.143309 0.514180 0.055 Uiso 1 1 calc R U . . .
C35 C -0.02911(6) 0.1476(2) 0.49971(7) 0.0488(5) Uani 1 1 d . . . . .
H35 H -0.048037 0.207681 0.489670 0.059 Uiso 1 1 calc R U . . .
H35A H -0.030852 0.079492 0.483035 0.059 Uiso 1 1 calc R U . . .
C36 C -0.04063(6) 0.1083(2) 0.53673(7) 0.0544(6) Uani 1 1 d . . . . .
H36 H -0.036835 0.174631 0.553971 0.065 Uiso 1 1 calc R U . . .
H36A H -0.023092 0.043545 0.545883 0.065 Uiso 1 1 calc R U . . .
C37 C -0.08366(7) 0.0664(3) 0.53516(9) 0.0697(8) Uani 1 1 d . . . . .
H37 H -0.089702 0.042132 0.559387 0.105 Uiso 1 1 calc R U . . .
H37A H -0.101179 0.130681 0.526592 0.105 Uiso 1 1 calc R U . . .
H37B H -0.087438 -0.000381 0.518505 0.105 Uiso 1 1 calc R U . . .
N5 N 0.21581(4) 0.64979(14) 0.54105(4) 0.0362(3) Uani 1 1 d . . . . .
C38 C 0.17575(5) 0.67373(17) 0.53770(5) 0.0372(4) Uani 1 1 d . . . . .
C39 C 0.16326(5) 0.70578(18) 0.57324(6) 0.0411(4) Uani 1 1 d . . . . .
C40 C 0.19690(5) 0.69856(18) 0.59813(6) 0.0409(4) Uani 1 1 d . . . . .
C41 C 0.22966(5) 0.66577(17) 0.57699(5) 0.0380(4) Uani 1 1 d . . . . .
N6 N 0.29768(4) 0.65381(13) 0.53482(4) 0.0338(3) Uani 1 1 d . . . . .
C42 C 0.29816(5) 0.64478(16) 0.57199(5) 0.0355(4) Uani 1 1 d . . . . .
C43 C 0.33886(5) 0.62779(17) 0.58800(5) 0.0373(4) Uani 1 1 d . . . . .
C44 C 0.36283(5) 0.63230(16) 0.55919(5) 0.0351(4) Uani 1 1 d . . . . .
C45 C 0.33633(5) 0.65163(15) 0.52608(5) 0.0337(4) Uani 1 1 d . . . . .
N7 N 0.15104(4) 0.66725(14) 0.50712(4) 0.0372(3) Uani 1 1 d . . . . .
N8 N 0.26713(5) 0.65462(15) 0.59194(5) 0.0395(4) Uani 1 1 d . . . . .
C46 C 0.12650(6) 0.7387(2) 0.58480(6) 0.0469(5) Uani 1 1 d . . . . .
H46 H 0.103914 0.745776 0.568014 0.056 Uiso 1 1 calc R U . . .
C47 C 0.12442(6) 0.7605(2) 0.62150(6) 0.0528(6) Uani 1 1 d . . . . .
C48 C 0.15867(6) 0.7489(2) 0.64702(6) 0.0504(5) Uani 1 1 d . . . . .
C49 C 0.19505(6) 0.7191(2) 0.63531(6) 0.0469(5) Uani 1 1 d . . . . .
H49 H 0.217805 0.712982 0.651930 0.056 Uiso 1 1 calc R U . . .
C50 C 0.35438(6) 0.6016(2) 0.62345(6) 0.0466(5) Uani 1 1 d . . . . .
H50 H 0.338022 0.599539 0.642786 0.056 Uiso 1 1 calc R U . . .
C51 C 0.39462(6) 0.5785(2) 0.62945(6) 0.0504(5) Uani 1 1 d . . . . .
C52 C 0.41922(5) 0.5831(2) 0.59999(6) 0.0438(4) Uani 1 1 d . . . . .
C53 C 0.40371(5) 0.61113(18) 0.56495(5) 0.0386(4) Uani 1 1 d . . . . .
H53 H 0.420032 0.615854 0.545622 0.046 Uiso 1 1 calc R U . . .
O5 O 0.09080(5) 0.7895(2) 0.63748(5) 0.0811(7) Uani 1 1 d . . . . .
C54 C 0.05628(8) 0.8215(4) 0.61541(9) 0.0891(12) Uani 1 1 d D . . . .
H54 H 0.053654 0.768966 0.594059 0.107 Uiso 0.764(7) 1 calc R U P E 1
H54A H 0.033333 0.807423 0.629280 0.107 Uiso 0.764(7) 1 calc R U P E 1
H54B H 0.036722 0.757739 0.616414 0.107 Uiso 0.236(7) 1 calc R U P E 2
H54C H 0.062816 0.827877 0.590030 0.107 Uiso 0.236(7) 1 calc R U P E 2
C55 C 0.05484(11) 0.9352(4) 0.60349(11) 0.0721(13) Uani 0.764(7) 1 d D . P E 1
H55 H 0.029496 0.946596 0.588718 0.087 Uiso 0.764(7) 1 calc R U P E 1
H55A H 0.075921 0.945817 0.587179 0.087 Uiso 0.764(7) 1 calc R U P E 1
C56 C 0.0589(2) 1.0320(6) 0.6317(2) 0.111(2) Uani 0.764(7) 1 d D . P E 1
H56 H 0.043624 1.005346 0.651556 0.134 Uiso 0.764(7) 1 calc R U P E 1
H56A H 0.086831 1.030796 0.641557 0.134 Uiso 0.764(7) 1 calc R U P E 1
C57 C 0.0490(6) 1.1563(10) 0.6261(5) 0.372(14) Uani 0.764(7) 1 d D . P E 1
H57 H 0.054562 1.199046 0.648965 0.558 Uiso 0.764(7) 1 calc R U P E 1
H57A H 0.064704 1.189400 0.607801 0.558 Uiso 0.764(7) 1 calc R U P E 1
H57B H 0.021012 1.163664 0.617912 0.558 Uiso 0.764(7) 1 calc R U P E 1
C58 C 0.0357(4) 0.9479(10) 0.6270(3) 0.065(4) Uiso 0.236(7) 1 d D . P E 2
H58 H 0.021097 0.980258 0.604875 0.078 Uiso 0.236(7) 1 calc R U P E 2
H58A H 0.015938 0.928433 0.643993 0.078 Uiso 0.236(7) 1 calc R U P E 2
C59 C 0.0625(9) 1.0506(18) 0.6449(7) 0.126(11) Uiso 0.236(7) 1 d D . P E 2
H59 H 0.090433 1.026937 0.648341 0.151 Uiso 0.236(7) 1 calc R U P E 2
H59A H 0.053663 1.075478 0.668380 0.151 Uiso 0.236(7) 1 calc R U P E 2
C60 C 0.0553(5) 1.1532(18) 0.6144(5) 0.072(4) Uiso 0.236(7) 1 d D . P E 2
H60 H 0.070561 1.223066 0.622345 0.108 Uiso 0.236(7) 1 calc R U P E 2
H60A H 0.063766 1.125210 0.591416 0.108 Uiso 0.236(7) 1 calc R U P E 2
H60B H 0.027344 1.173291 0.611266 0.108 Uiso 0.236(7) 1 calc R U P E 2
O6 O 0.15178(5) 0.76877(19) 0.68258(4) 0.0649(5) Uani 1 1 d . . . . .
C61 C 0.18322(8) 0.7427(3) 0.70982(7) 0.0676(8) Uani 1 1 d D . . . .
H61 H 0.203566 0.804742 0.710270 0.09(4) Uiso 0.338(11) 1 calc R . P F 1
H61A H 0.195514 0.666656 0.704481 0.09(4) Uiso 0.338(11) 1 calc R . P F 1
H61B H 0.207348 0.785268 0.704685 0.063(15) Uiso 0.662(11) 1 calc R . P F 2
H61C H 0.188884 0.657368 0.710252 0.061(15) Uiso 0.662(11) 1 calc R . P F 2
C62 C 0.1659(5) 0.7367(14) 0.7467(3) 0.088(6) Uiso 0.338(11) 1 d D . P F 1
H62 H 0.142752 0.683976 0.745177 0.105 Uiso 0.338(11) 1 calc R U P F 1
H62A H 0.157488 0.815834 0.753983 0.105 Uiso 0.338(11) 1 calc R U P F 1
C63 C 0.1985(6) 0.6885(16) 0.7750(4) 0.103(5) Uiso 0.338(11) 1 d D . P F 1
H63 H 0.198011 0.601598 0.773885 0.123 Uiso 0.338(11) 1 calc R U P F 1
H63A H 0.224309 0.714538 0.767870 0.123 Uiso 0.338(11) 1 calc R U P F 1
C64 C 0.1956(4) 0.7241(12) 0.8129(4) 0.103(5) Uiso 0.338(11) 1 d D . P F 1
H64 H 0.217328 0.689395 0.828344 0.155 Uiso 0.338(11) 1 calc R U P F 1
H64A H 0.196925 0.809967 0.814676 0.155 Uiso 0.338(11) 1 calc R U P F 1
H64B H 0.170554 0.696714 0.820707 0.155 Uiso 0.338(11) 1 calc R U P F 1
C65 C 0.16999(17) 0.7820(10) 0.74618(11) 0.0721(18) Uani 0.662(11) 1 d D . P F
2
H65 H 0.164098 0.867169 0.744860 0.087 Uiso 0.662(11) 1 calc R U P F 2
H65A H 0.145303 0.740542 0.750175 0.087 Uiso 0.662(11) 1 calc R U P F 2
C66 C 0.1997(2) 0.7600(10) 0.77864(16) 0.114(3) Uani 0.662(11) 1 d D . P F 2
H66 H 0.226570 0.776119 0.772098 0.137 Uiso 0.662(11) 1 calc R U P F 2
H66A H 0.194267 0.812608 0.798848 0.137 Uiso 0.662(11) 1 calc R U P F 2
C67 C 0.1963(3) 0.6351(12) 0.7898(3) 0.215(8) Uani 0.662(11) 1 d D . P F 2
H67 H 0.215285 0.619384 0.810752 0.323 Uiso 0.662(11) 1 calc R U P F 2
H67A H 0.169685 0.619984 0.796402 0.323 Uiso 0.662(11) 1 calc R U P F 2
H67B H 0.201878 0.583620 0.769742 0.323 Uiso 0.662(11) 1 calc R U P F 2
O7 O 0.41386(5) 0.5478(2) 0.66241(5) 0.0757(6) Uani 1 1 d . . . . .
C68 C 0.3901(3) 0.5294(11) 0.6920(2) 0.044(2) Uiso 0.327(3) 1 d D . P G 1
H68 H 0.370659 0.466190 0.686014 0.053 Uiso 0.327(3) 1 calc R U P G 1
H68A H 0.375710 0.602315 0.697082 0.053 Uiso 0.327(3) 1 calc R U P G 1
C69 C 0.4184(3) 0.4942(12) 0.7255(3) 0.060(3) Uiso 0.327(3) 1 d D . P G 1
H69 H 0.433412 0.422724 0.720281 0.072 Uiso 0.327(3) 1 calc R U P G 1
H69A H 0.403495 0.478311 0.746656 0.072 Uiso 0.327(3) 1 calc R U P G 1
C70 C 0.4473(4) 0.6025(15) 0.7336(4) 0.106(4) Uiso 0.327(3) 1 d D . P G 1
H70 H 0.464276 0.612578 0.713562 0.127 Uiso 0.327(3) 1 calc R U P G 1
H70A H 0.432100 0.675643 0.735946 0.127 Uiso 0.327(3) 1 calc R U P G 1
C71 C 0.4729(7) 0.576(3) 0.7696(6) 0.191(9) Uiso 0.327(3) 1 d D . P G 1
H71 H 0.491052 0.641115 0.775360 0.286 Uiso 0.327(3) 1 calc R U P G 1
H71A H 0.455772 0.566157 0.789221 0.286 Uiso 0.327(3) 1 calc R U P G 1
H71B H 0.487812 0.503359 0.766931 0.286 Uiso 0.327(3) 1 calc R U P G 1
C72 C 0.3935(3) 0.5658(14) 0.6950(3) 0.038(2) Uiso 0.299(3) 1 d D . P G 2
H72 H 0.374260 0.501785 0.697139 0.046 Uiso 0.299(3) 1 calc R U P G 2
H72A H 0.379038 0.641166 0.693064 0.046 Uiso 0.299(3) 1 calc R U P G 2
C73 C 0.4228(4) 0.5674(12) 0.7286(3) 0.070(4) Uiso 0.299(3) 1 d D . P G 2
H73 H 0.407928 0.556922 0.749986 0.084 Uiso 0.299(3) 1 calc R U P G 2
H73A H 0.440200 0.498105 0.727389 0.084 Uiso 0.299(3) 1 calc R U P G 2
C74 C 0.4480(5) 0.6716(15) 0.7349(4) 0.112(5) Uiso 0.299(3) 1 d D . P G 2
H74 H 0.431979 0.742933 0.729298 0.134 Uiso 0.299(3) 1 calc R U P G 2
H74A H 0.468855 0.669471 0.718093 0.134 Uiso 0.299(3) 1 calc R U P G 2
C75 C 0.4664(7) 0.680(2) 0.7723(6) 0.188(9) Uiso 0.299(3) 1 d D . P G 2
H75 H 0.482690 0.751017 0.774754 0.281 Uiso 0.299(3) 1 calc R U P G 2
H75A H 0.445928 0.684255 0.789053 0.281 Uiso 0.299(3) 1 calc R U P G 2
H75B H 0.482829 0.610745 0.777842 0.281 Uiso 0.299(3) 1 calc R U P G 2
C76 C 0.3865(5) 0.4823(16) 0.6891(5) 0.068(4) Uiso 0.201(3) 1 d D . P G 3
H76 H 0.368478 0.539779 0.698856 0.081 Uiso 0.201(3) 1 calc R U P G 3
H76A H 0.370465 0.421672 0.675497 0.081 Uiso 0.201(3) 1 calc R U P G 3
C77 C 0.4132(6) 0.422(2) 0.7216(6) 0.103(6) Uiso 0.201(3) 1 d D . P G 3
H77 H 0.397500 0.409192 0.742399 0.123 Uiso 0.201(3) 1 calc R U P G 3
H77A H 0.422758 0.345014 0.713797 0.123 Uiso 0.201(3) 1 calc R U P G 3
C78 C 0.4498(8) 0.505(3) 0.7337(8) 0.130(9) Uiso 0.201(3) 1 d D . P G 3
H78 H 0.442254 0.580605 0.744578 0.156 Uiso 0.201(3) 1 calc R U P G 3
H78A H 0.467255 0.519359 0.714277 0.156 Uiso 0.201(3) 1 calc R U P G 3
C79 C 0.4669(8) 0.409(2) 0.7634(7) 0.139(9) Uiso 0.201(3) 1 d D . P G 3
H79 H 0.491334 0.438573 0.776103 0.208 Uiso 0.201(3) 1 calc R U P G 3
H79A H 0.447556 0.395426 0.780856 0.208 Uiso 0.201(3) 1 calc R U P G 3
H79B H 0.472104 0.335292 0.751105 0.208 Uiso 0.201(3) 1 calc R U P G 3
C80 C 0.3961(5) 0.6022(17) 0.6949(4) 0.048(5) Uiso 0.174(3) 1 d D . P G 4
H80 H 0.367555 0.585966 0.694261 0.058 Uiso 0.174(3) 1 calc R U P G 4
H80A H 0.400516 0.688080 0.696230 0.058 Uiso 0.174(3) 1 calc R U P G 4
C81 C 0.4202(4) 0.5352(19) 0.7277(4) 0.030(3) Uiso 0.174(3) 1 d D . P G 4
H81 H 0.441861 0.589099 0.736084 0.037 Uiso 0.174(3) 1 calc R U P G 4
H81A H 0.402409 0.533525 0.747373 0.037 Uiso 0.174(3) 1 calc R U P G 4
C82 C 0.4395(8) 0.4084(19) 0.7279(7) 0.093(6) Uiso 0.174(3) 1 d D . P G 4
H82 H 0.468168 0.422283 0.729508 0.112 Uiso 0.174(3) 1 calc R U P G 4
H82A H 0.432265 0.376153 0.703406 0.112 Uiso 0.174(3) 1 calc R U P G 4
C83 C 0.434(4) 0.302(8) 0.755(3) 0.60(9) Uiso 0.174(3) 1 d D . P G 4
H83 H 0.449263 0.234026 0.748741 0.901 Uiso 0.174(3) 1 calc R U P G 4
H83A H 0.442106 0.326077 0.780083 0.901 Uiso 0.174(3) 1 calc R U P G 4
H83B H 0.405772 0.279395 0.753668 0.901 Uiso 0.174(3) 1 calc R U P G 4
O8 O 0.45806(4) 0.55563(18) 0.61011(4) 0.0561(4) Uani 1 1 d . . . . .
C84 C 0.48470(6) 0.5533(2) 0.58235(6) 0.0474(5) Uani 1 1 d . . . . .
H84 H 0.487059 0.632628 0.571769 0.057 Uiso 1 1 calc R U . . .
H84A H 0.475117 0.498410 0.562792 0.057 Uiso 1 1 calc R U . . .
C85 C 0.52440(6) 0.5126(2) 0.60027(7) 0.0530(6) Uani 1 1 d . . . . .
H85 H 0.522360 0.428872 0.607164 0.064 Uiso 1 1 calc R U . . .
H85A H 0.530759 0.558375 0.622738 0.064 Uiso 1 1 calc R U . . .
C86 C 0.55831(6) 0.5263(2) 0.57574(8) 0.0561(6) Uani 1 1 d . . . . .
H86 H 0.562449 0.611022 0.571378 0.067 Uiso 1 1 calc R U . . .
H86A H 0.582699 0.495002 0.588726 0.067 Uiso 1 1 calc R U . . .
C87 C 0.55126(8) 0.4639(2) 0.53927(7) 0.0593(6) Uani 1 1 d . . . . .
H87 H 0.542084 0.383667 0.543028 0.089 Uiso 1 1 calc R U . . .
H87A H 0.575831 0.461332 0.527608 0.089 Uiso 1 1 calc R U . . .
H87B H 0.531349 0.506801 0.523750 0.089 Uiso 1 1 calc R U . . .
N9 N 0.750000 0.5088(2) 1.000000 0.0737(11) Uani 1 2 d S T P . .
C88 C 0.7101(2) 0.5652(5) 1.0138(2) 0.0632(15) Uani 0.5 1 d . . P H -1
H88 H 0.717504 0.609845 1.036294 0.076 Uiso 0.5 1 calc R U P H -1
H88A H 0.699322 0.622281 0.995321 0.076 Uiso 0.5 1 calc R U P H -1
C89 C 0.67673(18) 0.4786(5) 1.0213(2) 0.0695(15) Uani 0.5 1 d . . P H -1
H89 H 0.663307 0.451175 0.998065 0.083 Uiso 0.5 1 calc R U P H -1
H89A H 0.688189 0.409138 1.034492 0.083 Uiso 0.5 1 calc R U P H -1
C90 C 0.6475(2) 0.5353(6) 1.04323(18) 0.0722(15) Uani 0.5 1 d . . P H -1
H90 H 0.623525 0.486277 1.041684 0.087 Uiso 0.5 1 calc R U P H -1
H90A H 0.640278 0.612581 1.032329 0.087 Uiso 0.5 1 calc R U P H -1
C91 C 0.6615(3) 0.5538(9) 1.0831(2) 0.090(2) Uani 0.5 1 d . . P H -1
H91 H 0.640600 0.591350 1.095376 0.136 Uiso 0.5 1 calc R U P H -1
H91A H 0.668057 0.477691 1.094476 0.136 Uiso 0.5 1 calc R U P H -1
H91B H 0.684843 0.604245 1.085103 0.136 Uiso 0.5 1 calc R U P H -1
C92 C 0.7669(3) 0.4433(8) 1.0378(3) 0.0585(18) Uani 0.5 1 d . . P H -1
H92 H 0.744843 0.403862 1.048442 0.070 Uiso 0.5 1 calc R U P H -1
H92A H 0.785940 0.381998 1.032148 0.070 Uiso 0.5 1 calc R U P H -1
C93 C 0.7881(2) 0.5324(6) 1.0674(2) 0.086(2) Uani 0.5 1 d . . P H -1
H93 H 0.814151 0.554935 1.060031 0.103 Uiso 0.5 1 calc R U P H -1
H93A H 0.772108 0.604634 1.068469 0.103 Uiso 0.5 1 calc R U P H -1
C94 C 0.7932(4) 0.4761(8) 1.1048(3) 0.117(4) Uani 0.5 1 d . . P H -1
H94 H 0.767595 0.444244 1.110735 0.140 Uiso 0.5 1 calc R U P H -1
H94A H 0.811831 0.409656 1.104401 0.140 Uiso 0.5 1 calc R U P H -1
C95 C 0.8080(3) 0.5610(9) 1.1332(3) 0.111(3) Uani 0.5 1 d . . P H -1
H95 H 0.810798 0.521296 1.156783 0.167 Uiso 0.5 1 calc R U P H -1
H95A H 0.833519 0.591531 1.127692 0.167 Uiso 0.5 1 calc R U P H -1
H95B H 0.789300 0.626106 1.134025 0.167 Uiso 0.5 1 calc R U P H -1
C96 C 0.7746(2) 0.6089(5) 0.9935(2) 0.0686(16) Uani 0.5 1 d . . P H -1
H96 H 0.780447 0.652881 1.016434 0.082 Uiso 0.5 1 calc R U P H -1
H96A H 0.760249 0.662085 0.975837 0.082 Uiso 0.5 1 calc R U P H -1
C97 C 0.8141(2) 0.5708(6) 0.97879(19) 0.0716(16) Uani 0.5 1 d . . P H -1
H97 H 0.835166 0.623066 0.989547 0.086 Uiso 0.5 1 calc R U P H -1
H97A H 0.820353 0.490081 0.987424 0.086 Uiso 0.5 1 calc R U P H -1
C98 C 0.8150(2) 0.5727(6) 0.9382(2) 0.089(2) Uani 0.5 1 d . . P H -1
H98 H 0.800633 0.642184 0.927761 0.107 Uiso 0.5 1 calc R U P H -1
H98A H 0.802461 0.501008 0.927325 0.107 Uiso 0.5 1 calc R U P H -1
C99 C 0.8603(3) 0.5785(9) 0.9304(3) 0.092(2) Uani 0.5 1 d . . P H -1
H99 H 0.862163 0.579889 0.904191 0.138 Uiso 0.5 1 calc R U P H -1
H99A H 0.872264 0.649822 0.941315 0.138 Uiso 0.5 1 calc R U P H -1
H99B H 0.874084 0.509310 0.940881 0.138 Uiso 0.5 1 calc R U P H -1
C100 C 0.7296(15) 0.430(5) 0.9797(11) 0.16(3) Uani 0.193(3) 1 d D . P H -1
H100 H 0.711817 0.391681 0.995838 0.188 Uiso 0.193(3) 1 calc R U P H -1
H101 H 0.748770 0.368632 0.974021 0.188 Uiso 0.193(3) 1 calc R U P H -1
C101 C 0.7033(7) 0.4555(19) 0.9424(5) 0.080(5) Uiso 0.193(3) 1 d D . P H -1
H102 H 0.688586 0.382747 0.935561 0.095 Uiso 0.193(3) 1 calc R U P H -1
H103 H 0.683678 0.515822 0.947511 0.095 Uiso 0.193(3) 1 calc R U P H -1
C102 C 0.7239(10) 0.498(3) 0.9077(8) 0.118(10) Uiso 0.193(3) 1 d D . P H -1
H104 H 0.739281 0.571297 0.912283 0.142 Uiso 0.193(3) 1 calc R U P H -1
H105 H 0.740400 0.436545 0.898024 0.142 Uiso 0.193(3) 1 calc R U P H -1
C103 C 0.6839(11) 0.519(3) 0.8830(9) 0.107(9) Uiso 0.193(3) 1 d D . P H -1
H106 H 0.689821 0.547506 0.859110 0.161 Uiso 0.193(3) 1 calc R U P H -1
H107 H 0.669222 0.445568 0.880295 0.161 Uiso 0.193(3) 1 calc R U P H -1
H108 H 0.668120 0.578382 0.894349 0.161 Uiso 0.193(3) 1 calc R U P H -1
C104 C 0.7370(5) 0.4107(12) 0.9787(4) 0.055(3) Uani 0.307(3) 1 d D . P H -2
H109 H 0.713268 0.377285 0.988274 0.066 Uiso 0.307(3) 1 calc R U P H -2
H110 H 0.757664 0.349561 0.980593 0.066 Uiso 0.307(3) 1 calc R U P H -2
C105 C 0.7276(3) 0.4431(10) 0.9401(3) 0.069(3) Uiso 0.307(3) 1 d D . P H -2
H111 H 0.742289 0.515851 0.935561 0.083 Uiso 0.307(3) 1 calc R U P H -2
H112 H 0.738154 0.380348 0.925178 0.083 Uiso 0.307(3) 1 calc R U P H -2
C106 C 0.6866(4) 0.4621(12) 0.9266(4) 0.084(3) Uiso 0.307(3) 1 d D . P H -2
H113 H 0.672028 0.392623 0.934361 0.100 Uiso 0.307(3) 1 calc R U P H -2
H114 H 0.677491 0.529619 0.940507 0.100 Uiso 0.307(3) 1 calc R U P H -2
C107 C 0.6722(8) 0.483(2) 0.8891(6) 0.162(10) Uiso 0.307(3) 1 d D . P H -2
H115 H 0.643574 0.493181 0.887287 0.243 Uiso 0.307(3) 1 calc R U P H -2
H116 H 0.684357 0.554596 0.880488 0.243 Uiso 0.307(3) 1 calc R U P H -2
H117 H 0.678838 0.416198 0.874279 0.243 Uiso 0.307(3) 1 calc R U P H -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 N5 2.5214(15) 2_556 ?
Ce1 N5 2.5215(15) . ?
Ce1 N1 2.5287(15) . ?
Ce1 N1 2.5287(15) 2_556 ?
Ce1 N2 2.5298(14) 2_556 ?
Ce1 N2 2.5299(14) . ?
Ce1 N6 2.5351(14) 2_556 ?
Ce1 N6 2.5351(14) . ?
N1 C4 1.371(2) . ?
N1 C1 1.377(2) . ?
C1 N3 1.343(2) . ?
C1 C2 1.456(3) . ?
C2 C3 1.395(3) . ?
C2 C9 1.395(3) . ?
C3 C12 1.392(3) . ?
C3 C4 1.456(3) . ?
C4 N4 1.335(2) . ?
N2 C5 1.365(2) . ?
N2 C8 1.371(2) . ?
C5 N4 1.338(2) . ?
C5 C6 1.462(2) . ?
C6 C7 1.387(3) . ?
C6 C13 1.390(3) . ?
C7 C16 1.402(2) . ?
C7 C8 1.462(2) . ?
C8 N3 1.339(3) 2_556 ?
C9 C10 1.378(3) . ?
C10 O1 1.367(3) . ?
C10 C11 1.431(3) . ?
C11 O2 1.368(3) . ?
C11 C12 1.379(3) . ?
C13 C14 1.387(3) . ?
C14 O3 1.368(2) . ?
C14 C15 1.421(3) . ?
C15 O4 1.376(2) . ?
C15 C16 1.384(3) . ?
O1 C17 1.425(3) . ?
C17 C18 1.532(6) . ?
C17 C21 1.536(10) . ?
C18 C19 1.488(8) . ?
C19 C20 1.442(14) . ?
C21 C22 1.574(15) . ?
C22 C23 1.541(19) . ?
O2 C24 1.426(3) . ?
C24 C25 1.513(4) . ?
C25 C26 1.511(4) . ?
C26 C27 1.519(5) . ?
O3 C28 1.432(3) . ?
C28 C29 1.491(6) . ?
C29 C30 1.495(8) . ?
C29 C32 1.548(16) . ?
C30 C31 1.617(10) . ?
C32 C33 1.546(17) . ?
O4 C34 1.428(3) . ?
C34 C35 1.520(3) . ?
C35 C36 1.514(3) . ?
C36 C37 1.527(3) . ?
N5 C41 1.371(2) . ?
N5 C38 1.377(2) . ?
C38 N7 1.339(2) . ?
C38 C39 1.454(3) . ?
C39 C40 1.395(3) . ?
C39 C46 1.401(3) . ?
C40 C49 1.392(3) . ?
C40 C41 1.458(3) . ?
C41 N8 1.341(2) . ?
N6 C42 1.367(2) . ?
N6 C45 1.375(2) . ?
C42 N8 1.339(2) . ?
C42 C43 1.460(2) . ?
C43 C50 1.389(3) . ?
C43 C44 1.392(3) . ?
C44 C53 1.401(2) . ?
C44 C45 1.459(2) . ?
C45 N7 1.340(2) 2_556 ?
C46 C47 1.377(3) . ?
C47 O5 1.367(3) . ?
C47 C48 1.428(3) . ?
C48 O6 1.366(3) . ?
C48 C49 1.382(3) . ?
C50 C51 1.384(3) . ?
C51 O7 1.365(3) . ?
C51 C52 1.425(3) . ?
C52 O8 1.368(2) . ?
C52 C53 1.380(3) . ?
O5 C54 1.406(3) . ?
C54 C55 1.352(6) . ?
C54 C58 1.658(11) . ?
C55 C56 1.501(8) . ?
C56 C57 1.450(10) . ?
C58 C59 1.575(17) . ?
C59 C60 1.610(18) . ?
O6 C61 1.422(3) . ?
C61 C65 1.513(5) . ?
C61 C62 1.527(14) . ?
C62 C63 1.543(16) . ?
C63 C64 1.457(16) . ?
C65 C66 1.506(7) . ?
C66 C67 1.473(14) . ?
O7 C68 1.427(9) . ?
O7 C72 1.448(10) . ?
O7 C80 1.515(16) . ?
O7 C76 1.589(17) . ?
C68 C69 1.542(11) . ?
C69 C70 1.574(14) . ?
C70 C71 1.541(16) . ?
C72 C73 1.510(13) . ?
C73 C74 1.456(15) . ?
C74 C75 1.456(16) . ?
C76 C77 1.58(2) . ?
C77 C78 1.58(2) . ?
C78 C79 1.61(2) . ?
C80 C81 1.582(16) . ?
C81 C82 1.571(19) . ?
C82 C83 1.59(2) . ?
O8 C84 1.422(2) . ?
C84 C85 1.512(3) . ?
C85 C86 1.530(3) . ?
C86 C87 1.511(4) . ?
N9 C100 1.32(5) . ?
N9 C104 1.400(15) . ?
N9 C96 1.434(6) . ?
N9 C88 1.616(7) . ?
N9 C92 1.629(8) . ?
C88 C89 1.536(9) . ?
C89 C90 1.475(10) . ?
C90 C91 1.511(11) . ?
C92 C93 1.600(13) . ?
C93 C94 1.505(13) . ?
C94 C95 1.470(15) . ?
C96 C97 1.546(9) . ?
C97 C98 1.492(10) . ?
C98 C99 1.587(12) . ?
C100 C101 1.59(3) . ?
C101 C102 1.58(3) . ?
C102 C103 1.58(3) . ?
C104 C105 1.471(12) . ?
C105 C106 1.448(13) . ?
C106 C107 1.438(17) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N5 Ce1 N5 103.70(8) 2_556 . ?
N5 Ce1 N1 80.01(6) 2_556 . ?
N5 Ce1 N1 163.20(5) . . ?
N5 Ce1 N1 163.20(5) 2_556 2_556 ?
N5 Ce1 N1 80.01(6) . 2_556 ?
N1 Ce1 N1 101.25(8) . 2_556 ?
N5 Ce1 N2 98.24(5) 2_556 2_556 ?
N5 Ce1 N2 127.67(5) . 2_556 ?
N1 Ce1 N2 66.86(5) . 2_556 ?
N1 Ce1 N2 67.55(5) 2_556 2_556 ?
N5 Ce1 N2 127.67(5) 2_556 . ?
N5 Ce1 N2 98.24(5) . . ?
N1 Ce1 N2 67.55(5) . . ?
N1 Ce1 N2 66.86(5) 2_556 . ?
N2 Ce1 N2 104.72(7) 2_556 . ?
N5 Ce1 N6 67.28(5) 2_556 2_556 ?
N5 Ce1 N6 66.73(5) . 2_556 ?
N1 Ce1 N6 100.68(5) . 2_556 ?
N1 Ce1 N6 128.09(5) 2_556 2_556 ?
N2 Ce1 N6 163.01(5) 2_556 2_556 ?
N2 Ce1 N6 79.39(5) . 2_556 ?
N5 Ce1 N6 66.74(5) 2_556 . ?
N5 Ce1 N6 67.28(5) . . ?
N1 Ce1 N6 128.09(5) . . ?
N1 Ce1 N6 100.68(5) 2_556 . ?
N2 Ce1 N6 79.39(5) 2_556 . ?
N2 Ce1 N6 163.01(5) . . ?
N6 Ce1 N6 101.57(7) 2_556 . ?
C4 N1 C1 107.68(15) . . ?
C4 N1 Ce1 118.21(11) . . ?
C1 N1 Ce1 115.87(11) . . ?
N3 C1 N1 126.99(18) . . ?
N3 C1 C2 123.30(16) . . ?
N1 C1 C2 109.57(16) . . ?
C3 C2 C9 121.06(19) . . ?
C3 C2 C1 106.34(17) . . ?
C9 C2 C1 132.55(18) . . ?
C12 C3 C2 121.19(19) . . ?
C12 C3 C4 132.10(18) . . ?
C2 C3 C4 106.56(17) . . ?
N4 C4 N1 127.37(18) . . ?
N4 C4 C3 122.92(17) . . ?
N1 C4 C3 109.69(16) . . ?
C5 N2 C8 108.20(14) . . ?
C5 N2 Ce1 123.98(11) . . ?
C8 N2 Ce1 122.83(12) . . ?
N4 C5 N2 127.88(16) . . ?
N4 C5 C6 122.63(17) . . ?
N2 C5 C6 109.49(16) . . ?
C7 C6 C13 121.90(17) . . ?
C7 C6 C5 106.49(16) . . ?
C13 C6 C5 131.61(18) . . ?
C6 C7 C16 120.57(17) . . ?
C6 C7 C8 106.49(15) . . ?
C16 C7 C8 132.87(18) . . ?
N3 C8 N2 127.01(16) 2_556 . ?
N3 C8 C7 123.64(16) 2_556 . ?
N2 C8 C7 109.31(16) . . ?
C8 N3 C1 122.89(16) 2_556 . ?
C4 N4 C5 123.22(16) . . ?
C10 C9 C2 118.15(19) . . ?
O1 C10 C9 124.95(19) . . ?
O1 C10 C11 114.3(2) . . ?
C9 C10 C11 120.78(19) . . ?
O2 C11 C12 125.0(2) . . ?
O2 C11 C10 114.56(19) . . ?
C12 C11 C10 120.4(2) . . ?
C11 C12 C3 118.35(19) . . ?
C14 C13 C6 118.07(19) . . ?
O3 C14 C13 124.60(19) . . ?
O3 C14 C15 115.11(17) . . ?
C13 C14 C15 120.29(18) . . ?
O4 C15 C16 124.26(19) . . ?
O4 C15 C14 114.66(17) . . ?
C16 C15 C14 121.08(17) . . ?
C15 C16 C7 118.02(18) . . ?
C10 O1 C17 117.55(19) . . ?
O1 C17 C18 105.0(3) . . ?
O1 C17 C21 111.4(5) . . ?
C19 C18 C17 112.5(5) . . ?
C20 C19 C18 109.5(10) . . ?
C17 C21 C22 97.3(10) . . ?
C23 C22 C21 110(3) . . ?
C11 O2 C24 116.95(18) . . ?
O2 C24 C25 107.9(2) . . ?
C26 C25 C24 112.2(3) . . ?
C25 C26 C27 112.6(4) . . ?
C14 O3 C28 117.32(17) . . ?
O3 C28 C29 114.0(3) . . ?
C28 C29 C30 117.9(4) . . ?
C28 C29 C32 99.2(14) . . ?
C29 C30 C31 116.5(7) . . ?
C33 C32 C29 113(2) . . ?
C15 O4 C34 117.07(16) . . ?
O4 C34 C35 108.54(18) . . ?
C36 C35 C34 112.71(19) . . ?
C35 C36 C37 112.3(2) . . ?
C41 N5 C38 107.87(15) . . ?
C41 N5 Ce1 121.43(11) . . ?
C38 N5 Ce1 124.74(12) . . ?
N7 C38 N5 126.74(17) . . ?
N7 C38 C39 123.74(16) . . ?
N5 C38 C39 109.51(16) . . ?
C40 C39 C46 120.71(19) . . ?
C40 C39 C38 106.63(16) . . ?
C46 C39 C38 132.66(18) . . ?
C49 C40 C39 121.67(17) . . ?
C49 C40 C41 132.03(18) . . ?
C39 C40 C41 106.29(17) . . ?
N8 C41 N5 127.48(17) . . ?
N8 C41 C40 122.86(17) . . ?
N5 C41 C40 109.67(15) . . ?
C42 N6 C45 107.92(14) . . ?
C42 N6 Ce1 113.87(11) . . ?
C45 N6 Ce1 116.48(11) . . ?
N8 C42 N6 127.04(16) . . ?
N8 C42 C43 123.28(17) . . ?
N6 C42 C43 109.61(16) . . ?
C50 C43 C44 121.54(17) . . ?
C50 C43 C42 131.79(18) . . ?
C44 C43 C42 106.46(16) . . ?
C43 C44 C53 121.04(17) . . ?
C43 C44 C45 106.40(15) . . ?
C53 C44 C45 132.37(18) . . ?
N7 C45 N6 126.85(16) 2_556 . ?
N7 C45 C44 123.69(16) 2_556 . ?
N6 C45 C44 109.44(16) . . ?
C38 N7 C45 122.91(16) . 2_556 ?
C42 N8 C41 122.92(17) . . ?
C47 C46 C39 118.05(19) . . ?
O5 C47 C46 125.6(2) . . ?
O5 C47 C48 113.4(2) . . ?
C46 C47 C48 120.94(18) . . ?
O6 C48 C49 124.9(2) . . ?
O6 C48 C47 114.38(18) . . ?
C49 C48 C47 120.7(2) . . ?
C48 C49 C40 117.86(19) . . ?
C51 C50 C43 118.06(19) . . ?
O7 C51 C50 124.8(2) . . ?
O7 C51 C52 114.70(18) . . ?
C50 C51 C52 120.48(19) . . ?
O8 C52 C53 125.32(18) . . ?
O8 C52 C51 113.53(18) . . ?
C53 C52 C51 121.14(17) . . ?
C52 C53 C44 117.71(18) . . ?
C47 O5 C54 119.6(2) . . ?
C55 C54 O5 115.6(3) . . ?
O5 C54 C58 114.8(5) . . ?
C54 C55 C56 117.8(5) . . ?
C57 C56 C55 126.8(9) . . ?
C59 C58 C54 119.8(15) . . ?
C58 C59 C60 101.2(17) . . ?
C48 O6 C61 117.13(17) . . ?
O6 C61 C65 107.3(3) . . ?
O6 C61 C62 108.0(7) . . ?
C61 C62 C63 107.7(14) . . ?
C64 C63 C62 116.0(15) . . ?
C66 C65 C61 114.8(5) . . ?
C67 C66 C65 108.4(8) . . ?
C51 O7 C68 117.1(4) . . ?
C51 O7 C72 118.2(4) . . ?
C51 O7 C80 113.9(6) . . ?
C51 O7 C76 114.0(6) . . ?
O7 C68 C69 107.0(7) . . ?
C68 C69 C70 106.3(10) . . ?
C71 C70 C69 107.4(15) . . ?
O7 C72 C73 110.5(8) . . ?
C74 C73 C72 118.1(13) . . ?
C73 C74 C75 113.4(16) . . ?
C77 C76 O7 109.8(13) . . ?
C78 C77 C76 110(2) . . ?
C77 C78 C79 91(2) . . ?
O7 C80 C81 101.1(10) . . ?
C82 C81 C80 128.4(17) . . ?
C81 C82 C83 128(5) . . ?
C52 O8 C84 117.78(16) . . ?
O8 C84 C85 106.86(18) . . ?
C84 C85 C86 113.4(2) . . ?
C87 C86 C85 114.1(2) . . ?
C100 N9 C96 136(2) . . ?
C100 N9 C88 92(2) . . ?
C96 N9 C88 105.0(5) . . ?
C100 N9 C92 107(2) . . ?
C96 N9 C92 109.4(5) . . ?
C88 N9 C92 98.6(4) . . ?
C89 C88 N9 117.2(5) . . ?
C90 C89 C88 111.3(5) . . ?
C89 C90 C91 115.0(7) . . ?
C93 C92 N9 113.3(6) . . ?
C94 C93 C92 111.2(7) . . ?
C95 C94 C93 112.1(7) . . ?
N9 C96 C97 111.9(5) . . ?
C98 C97 C96 116.3(6) . . ?
C97 C98 C99 106.9(7) . . ?
N9 C100 C101 126(4) . . ?
C102 C101 C100 120(3) . . ?
C103 C102 C101 95(2) . . ?
N9 C104 C105 111.8(9) . . ?
C106 C105 C104 118.7(12) . . ?
C107 C106 C105 125.5(17) . . ?

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
C4 N1 C1 N3 -171.63(19) . . . . ?
Ce1 N1 C1 N3 53.5(2) . . . . ?
C4 N1 C1 C2 4.2(2) . . . . ?
Ce1 N1 C1 C2 -130.68(14) . . . . ?
N3 C1 C2 C3 172.37(19) . . . . ?
N1 C1 C2 C3 -3.7(2) . . . . ?
N3 C1 C2 C9 -10.4(4) . . . . ?
N1 C1 C2 C9 173.5(2) . . . . ?
C9 C2 C3 C12 0.0(3) . . . . ?
C1 C2 C3 C12 177.6(2) . . . . ?
C9 C2 C3 C4 -175.9(2) . . . . ?
C1 C2 C3 C4 1.7(2) . . . . ?
C1 N1 C4 N4 175.10(19) . . . . ?
Ce1 N1 C4 N4 -51.2(2) . . . . ?
C1 N1 C4 C3 -3.2(2) . . . . ?
Ce1 N1 C4 C3 130.51(14) . . . . ?
C12 C3 C4 N4 7.2(4) . . . . ?
C2 C3 C4 N4 -177.49(19) . . . . ?
C12 C3 C4 N1 -174.5(2) . . . . ?
C2 C3 C4 N1 0.9(2) . . . . ?
C8 N2 C5 N4 -177.49(18) . . . . ?
Ce1 N2 C5 N4 27.1(3) . . . . ?
C8 N2 C5 C6 1.8(2) . . . . ?
Ce1 N2 C5 C6 -153.65(11) . . . . ?
N4 C5 C6 C7 177.82(17) . . . . ?
N2 C5 C6 C7 -1.5(2) . . . . ?
N4 C5 C6 C13 -1.2(3) . . . . ?
N2 C5 C6 C13 179.4(2) . . . . ?
C13 C6 C7 C16 2.4(3) . . . . ?
C5 C6 C7 C16 -176.74(17) . . . . ?
C13 C6 C7 C8 179.80(18) . . . . ?
C5 C6 C7 C8 0.6(2) . . . . ?
C5 N2 C8 N3 176.38(18) . . . 2_556 ?
Ce1 N2 C8 N3 -27.8(3) . . . 2_556 ?
C5 N2 C8 C7 -1.4(2) . . . . ?
Ce1 N2 C8 C7 154.39(12) . . . . ?
C6 C7 C8 N3 -177.43(18) . . . 2_556 ?
C16 C7 C8 N3 -0.5(3) . . . 2_556 ?
C6 C7 C8 N2 0.5(2) . . . . ?
C16 C7 C8 N2 177.3(2) . . . . ?
N1 C1 N3 C8 -3.6(3) . . . 2_556 ?
C2 C1 N3 C8 -178.96(19) . . . 2_556 ?
N1 C4 N4 C5 5.7(3) . . . . ?
C3 C4 N4 C5 -176.27(18) . . . . ?
N2 C5 N4 C4 8.6(3) . . . . ?
C6 C5 N4 C4 -170.61(17) . . . . ?
C3 C2 C9 C10 1.4(3) . . . . ?
C1 C2 C9 C10 -175.5(2) . . . . ?
C2 C9 C10 O1 177.9(2) . . . . ?
C2 C9 C10 C11 -1.9(4) . . . . ?
O1 C10 C11 O2 0.2(3) . . . . ?
C9 C10 C11 O2 -180.0(2) . . . . ?
O1 C10 C11 C12 -178.8(2) . . . . ?
C9 C10 C11 C12 0.9(4) . . . . ?
O2 C11 C12 C3 -178.5(2) . . . . ?
C10 C11 C12 C3 0.5(4) . . . . ?
C2 C3 C12 C11 -1.0(3) . . . . ?
C4 C3 C12 C11 173.8(2) . . . . ?
C7 C6 C13 C14 -1.0(3) . . . . ?
C5 C6 C13 C14 177.99(19) . . . . ?
C6 C13 C14 O3 178.7(2) . . . . ?
C6 C13 C14 C15 -1.4(3) . . . . ?
O3 C14 C15 O4 2.6(3) . . . . ?
C13 C14 C15 O4 -177.33(19) . . . . ?
O3 C14 C15 C16 -177.68(19) . . . . ?
C13 C14 C15 C16 2.4(3) . . . . ?
O4 C15 C16 C7 178.78(18) . . . . ?
C14 C15 C16 C7 -0.9(3) . . . . ?
C6 C7 C16 C15 -1.4(3) . . . . ?
C8 C7 C16 C15 -178.0(2) . . . . ?
C9 C10 O1 C17 -2.0(4) . . . . ?
C11 C10 O1 C17 177.7(3) . . . . ?
C10 O1 C17 C18 169.9(5) . . . . ?
C10 O1 C17 C21 -164.4(4) . . . . ?
O1 C17 C18 C19 178.7(8) . . . . ?
C17 C18 C19 C20 -81.2(12) . . . . ?
O1 C17 C21 C22 -78.9(11) . . . . ?
C17 C21 C22 C23 96(3) . . . . ?
C12 C11 O2 C24 -5.0(4) . . . . ?
C10 C11 O2 C24 176.0(2) . . . . ?
C11 O2 C24 C25 -178.2(2) . . . . ?
O2 C24 C25 C26 173.3(3) . . . . ?
C24 C25 C26 C27 175.7(3) . . . . ?
C13 C14 O3 C28 0.0(4) . . . . ?
C15 C14 O3 C28 -180.0(3) . . . . ?
C14 O3 C28 C29 79.9(3) . . . . ?
O3 C28 C29 C30 61.9(5) . . . . ?
O3 C28 C29 C32 -171.7(10) . . . . ?
C28 C29 C30 C31 -180.0(6) . . . . ?
C28 C29 C32 C33 81(2) . . . . ?
C16 C15 O4 C34 -8.9(3) . . . . ?
C14 C15 O4 C34 170.82(18) . . . . ?
C15 O4 C34 C35 -174.24(18) . . . . ?
O4 C34 C35 C36 172.43(19) . . . . ?
C34 C35 C36 C37 175.4(2) . . . . ?
C41 N5 C38 N7 -179.21(19) . . . . ?
Ce1 N5 C38 N7 -26.3(3) . . . . ?
C41 N5 C38 C39 -0.4(2) . . . . ?
Ce1 N5 C38 C39 152.51(13) . . . . ?
N7 C38 C39 C40 177.93(19) . . . . ?
N5 C38 C39 C40 -0.9(2) . . . . ?
N7 C38 C39 C46 -1.8(4) . . . . ?
N5 C38 C39 C46 179.3(2) . . . . ?
C46 C39 C40 C49 2.5(3) . . . . ?
C38 C39 C40 C49 -177.3(2) . . . . ?
C46 C39 C40 C41 -178.4(2) . . . . ?
C38 C39 C40 C41 1.8(2) . . . . ?
C38 N5 C41 N8 -178.2(2) . . . . ?
Ce1 N5 C41 N8 27.8(3) . . . . ?
C38 N5 C41 C40 1.5(2) . . . . ?
Ce1 N5 C41 C40 -152.45(13) . . . . ?
C49 C40 C41 N8 -3.3(4) . . . . ?
C39 C40 C41 N8 177.69(19) . . . . ?
C49 C40 C41 N5 176.9(2) . . . . ?
C39 C40 C41 N5 -2.1(2) . . . . ?
C45 N6 C42 N8 173.23(18) . . . . ?
Ce1 N6 C42 N8 -55.8(2) . . . . ?
C45 N6 C42 C43 -4.0(2) . . . . ?
Ce1 N6 C42 C43 126.94(13) . . . . ?
N8 C42 C43 C50 10.5(3) . . . . ?
N6 C42 C43 C50 -172.1(2) . . . . ?
N8 C42 C43 C44 -174.80(18) . . . . ?
N6 C42 C43 C44 2.6(2) . . . . ?
C50 C43 C44 C53 -0.4(3) . . . . ?
C42 C43 C44 C53 -175.73(17) . . . . ?
C50 C43 C44 C45 175.19(19) . . . . ?
C42 C43 C44 C45 -0.2(2) . . . . ?
C42 N6 C45 N7 -174.59(17) . . . 2_556 ?
Ce1 N6 C45 N7 55.9(2) . . . 2_556 ?
C42 N6 C45 C44 3.9(2) . . . . ?
Ce1 N6 C45 C44 -125.59(13) . . . . ?
C43 C44 C45 N7 176.27(17) . . . 2_556 ?
C53 C44 C45 N7 -8.9(3) . . . 2_556 ?
C43 C44 C45 N6 -2.3(2) . . . . ?
C53 C44 C45 N6 172.57(19) . . . . ?
N5 C38 N7 C45 -9.6(3) . . . 2_556 ?
C39 C38 N7 C45 171.74(18) . . . 2_556 ?
N6 C42 N8 C41 5.7(3) . . . . ?
C43 C42 N8 C41 -177.43(18) . . . . ?
N5 C41 N8 C42 11.6(3) . . . . ?
C40 C41 N8 C42 -168.18(19) . . . . ?
C40 C39 C46 C47 -1.7(3) . . . . ?
C38 C39 C46 C47 178.0(2) . . . . ?
C39 C46 C47 O5 -177.7(2) . . . . ?
C39 C46 C47 C48 -0.5(4) . . . . ?
O5 C47 C48 O6 0.0(3) . . . . ?
C46 C47 C48 O6 -177.6(2) . . . . ?
O5 C47 C48 C49 179.6(2) . . . . ?
C46 C47 C48 C49 2.1(4) . . . . ?
O6 C48 C49 C40 178.2(2) . . . . ?
C47 C48 C49 C40 -1.3(4) . . . . ?
C39 C40 C49 C48 -0.9(3) . . . . ?
C41 C40 C49 C48 -179.7(2) . . . . ?
C44 C43 C50 C51 -0.7(3) . . . . ?
C42 C43 C50 C51 173.3(2) . . . . ?
C43 C50 C51 O7 -177.8(2) . . . . ?
C43 C50 C51 C52 0.7(4) . . . . ?
O7 C51 C52 O8 0.0(3) . . . . ?
C50 C51 C52 O8 -178.6(2) . . . . ?
O7 C51 C52 C53 179.0(2) . . . . ?
C50 C51 C52 C53 0.4(4) . . . . ?
O8 C52 C53 C44 177.5(2) . . . . ?
C51 C52 C53 C44 -1.4(3) . . . . ?
C43 C44 C53 C52 1.4(3) . . . . ?
C45 C44 C53 C52 -172.8(2) . . . . ?
C46 C47 O5 C54 -12.3(5) . . . . ?
C48 C47 O5 C54 170.3(3) . . . . ?
C47 O5 C54 C55 -81.2(4) . . . . ?
C47 O5 C54 C58 -128.8(6) . . . . ?
O5 C54 C55 C56 -57.3(5) . . . . ?
C54 C55 C56 C57 -164.1(12) . . . . ?
O5 C54 C58 C59 30.8(15) . . . . ?
C54 C58 C59 C60 116.7(16) . . . . ?
C49 C48 O6 C61 -8.1(4) . . . . ?
C47 C48 O6 C61 171.5(3) . . . . ?
C48 O6 C61 C65 175.0(5) . . . . ?
C48 O6 C61 C62 -164.0(7) . . . . ?
O6 C61 C62 C63 170.9(9) . . . . ?
C61 C62 C63 C64 153.4(13) . . . . ?
O6 C61 C65 C66 179.4(6) . . . . ?
C61 C65 C66 C67 -81.4(9) . . . . ?
C50 C51 O7 C68 5.1(7) . . . . ?
C52 C51 O7 C68 -173.5(6) . . . . ?
C50 C51 O7 C72 -14.6(8) . . . . ?
C52 C51 O7 C72 166.8(7) . . . . ?
C50 C51 O7 C80 -31.8(9) . . . . ?
C52 C51 O7 C80 149.6(8) . . . . ?
C50 C51 O7 C76 27.2(8) . . . . ?
C52 C51 O7 C76 -151.4(7) . . . . ?
C51 O7 C68 C69 179.1(6) . . . . ?
O7 C68 C69 C70 61.7(11) . . . . ?
C68 C69 C70 C71 173.5(13) . . . . ?
C51 O7 C72 C73 -160.8(8) . . . . ?
O7 C72 C73 C74 73.5(16) . . . . ?
C72 C73 C74 C75 163.1(16) . . . . ?
C51 O7 C76 C77 165.7(12) . . . . ?
O7 C76 C77 C78 38(2) . . . . ?
C76 C77 C78 C79 -177.7(19) . . . . ?
C51 O7 C80 C81 171.7(9) . . . . ?
O7 C80 C81 C82 -28(2) . . . . ?
C80 C81 C82 C83 -127(7) . . . . ?
C53 C52 O8 C84 -1.3(3) . . . . ?
C51 C52 O8 C84 177.7(2) . . . . ?
C52 O8 C84 C85 -176.1(2) . . . . ?
O8 C84 C85 C86 -169.7(2) . . . . ?
C84 C85 C86 C87 -56.0(3) . . . . ?
C100 N9 C88 C89 38(2) . . . . ?
C96 N9 C88 C89 177.3(5) . . . . ?
C92 N9 C88 C89 -69.8(7) . . . . ?
N9 C88 C89 C90 163.9(5) . . . . ?
C88 C89 C90 C91 -73.8(8) . . . . ?
C100 N9 C92 C93 -173(2) . . . . ?
C96 N9 C92 C93 30.9(8) . . . . ?
C88 N9 C92 C93 -78.4(7) . . . . ?
N9 C92 C93 C94 164.6(8) . . . . ?
C92 C93 C94 C95 -172.8(9) . . . . ?
C100 N9 C96 C97 -69(3) . . . . ?
C88 N9 C96 C97 -178.1(5) . . . . ?
C92 N9 C96 C97 76.9(7) . . . . ?
N9 C96 C97 C98 95.3(7) . . . . ?
C96 C97 C98 C99 159.4(6) . . . . ?
C96 N9 C100 C101 -41(6) . . . . ?
C88 N9 C100 C101 73(4) . . . . ?
C92 N9 C100 C101 172(3) . . . . ?
N9 C100 C101 C102 66(5) . . . . ?
C100 C101 C102 C103 -175(3) . . . . ?
N9 C104 C105 C106 -99.7(14) . . . . ?
C104 C105 C106 C107 -173.9(17) . . . . ?

_refine_diff_density_max         0.637
_refine_diff_density_min         -0.531
_refine_diff_density_rms         0.064


_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_diffrn_radiation_source         ?
_diffrn_radiation_monochromator  graphite
_chemical_absolute_configuration ?
