 
data_Quest15mz359_0m
 
_audit_creation_method            'SHELXL-2014/7'
_shelx_SHELXL_version_number      '2014/7'
_chemical_name_systematic         ?
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          
 'C84 H114 Ce N3 O9, 2(C7 H8)'
_chemical_formula_sum
 'C98 H130 Ce N3 O9' 
_chemical_formula_weight          1634.16

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'
 
_space_group_crystal_system       triclinic
_space_group_IT_number            2
_space_group_name_H-M_alt         'P -1'
_space_group_name_Hall            '-P 1'
 
_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'
 
_cell_length_a                    13.8196(15)
_cell_length_b                    14.4869(16)
_cell_length_c                    24.637(3)
_cell_angle_alpha                 74.072(3)
_cell_angle_beta                  78.911(3)
_cell_angle_gamma                 74.159(3)
_cell_volume                      4526.0(9)
_cell_formula_units_Z             2
_cell_measurement_temperature     100(2)
_cell_measurement_reflns_used     9997       
_cell_measurement_theta_min       2.3936
_cell_measurement_theta_max       30.0263
 
_exptl_crystal_description        plate
_exptl_crystal_colour             black
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     1.199          
_exptl_crystal_F_000              1738
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           0.25
_exptl_crystal_size_mid           0.12
_exptl_crystal_size_min           0.05
_exptl_absorpt_coefficient_mu     0.559
_shelx_estimated_absorpt_T_min    ?
_shelx_estimated_absorpt_T_max    ?
_exptl_absorpt_correction_type    'multi-scan'
_exptl_absorpt_correction_T_min   0.6414  
_exptl_absorpt_correction_T_max   0.7461 
_exptl_absorpt_process_details    'Apex2 v2014.11 (Bruker, 2014)'
_exptl_absorpt_special_details    ?
_diffrn_ambient_temperature       100(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_source                    'I-mu-S microsource X-ray tube'
_diffrn_radiation_monochromator   'laterally graded multilayer (Goebel) mirror'
_diffrn_measurement_device_type   'Bruker AXS D8 Quest CMOS diffractometer' 
_diffrn_measurement_method        'omega and phi scans'
_diffrn_detector_area_resol_mean  ?
_diffrn_reflns_number             92895
_diffrn_reflns_av_unetI/netI      0.0785
_diffrn_reflns_av_R_equivalents   0.0778
_diffrn_reflns_limit_h_min        -18
_diffrn_reflns_limit_h_max        18
_diffrn_reflns_limit_k_min        -19
_diffrn_reflns_limit_k_max        19
_diffrn_reflns_limit_l_min        -32
_diffrn_reflns_limit_l_max        32
_diffrn_reflns_theta_min          2.170
_diffrn_reflns_theta_max          28.282
_diffrn_reflns_theta_full         25.242
_diffrn_measured_fraction_theta_max   0.998
_diffrn_measured_fraction_theta_full  0.999
_diffrn_reflns_Laue_measured_fraction_max    0.998
_diffrn_reflns_Laue_measured_fraction_full   0.999
_diffrn_reflns_point_group_measured_fraction_max   0.998
_diffrn_reflns_point_group_measured_fraction_full  0.999
_reflns_number_total              22436
_reflns_number_gt                 18132
_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        'Apex2 v2014.11 (Bruker, 2014)' 
_computing_cell_refinement        'SAINT V8.34A (Bruker, 2014)' 
_computing_data_reduction         'SAINT V8.34A (Bruker, 2014)'
_computing_structure_solution     'SHELXS-97 (Sheldrick, 2008)' 
_computing_structure_refinement   
;  
SHELXL-2014/7 (Sheldrick, 2014), 
SHELXLE Rev714 (Hübschle et al., 2011)
; 
_computing_molecular_graphics     ?
_computing_publication_material   ?
_refine_special_details           
;
A solvate toluene molecule is disordered. Its two moieties were 
restrained to have similar geometries as another not disordered 
toluene molecule, and the atoms of the disordered moieties were
subjected to a rigid bond restraint (RIGU in Shelxl). Subject 
to these conditions the occupancy ratio refined to 0.624(6) to 
0.376(6). 
;
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0094P)²+7.6864P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     constr
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        .
_refine_ls_number_reflns          22436
_refine_ls_number_parameters      1078
_refine_ls_number_restraints      90
_refine_ls_R_factor_all           0.0804
_refine_ls_R_factor_gt            0.0564
_refine_ls_wR_factor_ref          0.0950
_refine_ls_wR_factor_gt           0.0889
_refine_ls_goodness_of_fit_ref    1.097
_refine_ls_restrained_S_all       1.095
_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
C1 C 0.51566(19) 0.1944(2) 0.11506(11) 0.0127(6) Uani 1 1 d . . . . .
C2 C 0.58664(19) 0.2483(2) 0.07952(11) 0.0130(6) Uani 1 1 d . . . . .
C3 C 0.6575(2) 0.2026(2) 0.04240(11) 0.0149(6) Uani 1 1 d . . . . .
H3 H 0.7038 0.2398 0.0194 0.018 Uiso 1 1 calc R U . . .
C4 C 0.6710(2) 0.1059(2) 0.03362(11) 0.0150(6) Uani 1 1 d . . . . .
C5 C 0.60479(19) 0.0527(2) 0.06832(11) 0.0134(6) Uani 1 1 d . . . . .
C6 C 0.52749(19) 0.0954(2) 0.10778(11) 0.0124(5) Uani 1 1 d . . . . .
C7 C 0.5823(2) 0.3523(2) 0.08423(12) 0.0170(6) Uani 1 1 d . . . . .
C8 C 0.6627(2) 0.3974(2) 0.04117(13) 0.0231(7) Uani 1 1 d . . . . .
H8A H 0.6511 0.4014 0.0025 0.035 Uiso 1 1 calc R U . . .
H8B H 0.7303 0.3558 0.0480 0.035 Uiso 1 1 calc R U . . .
H8C H 0.6582 0.4637 0.0455 0.035 Uiso 1 1 calc R U . . .
C9 C 0.4771(2) 0.4190(2) 0.07279(14) 0.0233(7) Uani 1 1 d . . . . .
H9A H 0.4650 0.4211 0.0345 0.035 Uiso 1 1 calc R U . . .
H9B H 0.4744 0.4858 0.0756 0.035 Uiso 1 1 calc R U . . .
H9C H 0.4250 0.3925 0.1009 0.035 Uiso 1 1 calc R U . . .
C10 C 0.6010(2) 0.3479(2) 0.14444(13) 0.0261(7) Uani 1 1 d . . . . .
H10A H 0.6688 0.3068 0.1513 0.039 Uiso 1 1 calc R U . . .
H10B H 0.5500 0.3193 0.1724 0.039 Uiso 1 1 calc R U . . .
H10C H 0.5963 0.4147 0.1481 0.039 Uiso 1 1 calc R U . . .
C11 C 0.7573(2) 0.0687(2) -0.00989(12) 0.0192(6) Uani 1 1 d . . . . .
C12 C 0.7182(2) 0.0236(2) -0.04851(13) 0.0235(7) Uani 1 1 d . . . . .
H12A H 0.6599 0.0711 -0.0651 0.035 Uiso 1 1 calc R U . . .
H12B H 0.6976 -0.0367 -0.0260 0.035 Uiso 1 1 calc R U . . .
H12C H 0.7722 0.0076 -0.0790 0.035 Uiso 1 1 calc R U . . .
C13 C 0.8417(2) -0.0075(3) 0.02198(14) 0.0290(8) Uani 1 1 d . . . . .
H13A H 0.8971 -0.0323 -0.0056 0.043 Uiso 1 1 calc R U . . .
H13B H 0.8143 -0.0625 0.0468 0.043 Uiso 1 1 calc R U . . .
H13C H 0.8674 0.0238 0.0450 0.043 Uiso 1 1 calc R U . . .
C14 C 0.8045(3) 0.1518(3) -0.04901(15) 0.0350(8) Uani 1 1 d . . . . .
H14A H 0.8568 0.1253 -0.0774 0.052 Uiso 1 1 calc R U . . .
H14B H 0.8351 0.1795 -0.0263 0.052 Uiso 1 1 calc R U . . .
H14C H 0.7518 0.2036 -0.0683 0.052 Uiso 1 1 calc R U . . .
C15 C 0.4700(2) -0.0474(2) 0.14215(11) 0.0142(6) Uani 1 1 d . . . . .
C16 C 0.4000(2) -0.0964(2) 0.18455(12) 0.0152(6) Uani 1 1 d . . . . .
C17 C 0.4043(2) -0.1958(2) 0.18404(12) 0.0167(6) Uani 1 1 d . . . . .
C18 C 0.4772(2) -0.2369(2) 0.14545(12) 0.0180(6) Uani 1 1 d . . . . .
H18 H 0.4792 -0.3032 0.1458 0.022 Uiso 1 1 calc R U . . .
C19 C 0.5503(2) -0.1928(2) 0.10489(12) 0.0158(6) Uani 1 1 d . . . . .
C20 C 0.5446(2) -0.0967(2) 0.10422(11) 0.0146(6) Uani 1 1 d . . . . .
C21 C 0.3319(2) -0.2529(2) 0.22641(12) 0.0210(6) Uani 1 1 d . . . . .
C22 C 0.2213(2) -0.1966(3) 0.21959(14) 0.0299(8) Uani 1 1 d . . . . .
H22A H 0.2078 -0.1913 0.1811 0.045 Uiso 1 1 calc R U . . .
H22B H 0.2104 -0.1304 0.2258 0.045 Uiso 1 1 calc R U . . .
H22C H 0.1754 -0.2324 0.2475 0.045 Uiso 1 1 calc R U . . .
C23 C 0.3528(3) -0.2632(3) 0.28728(13) 0.0302(8) Uani 1 1 d . . . . .
H23A H 0.4234 -0.2983 0.2914 0.045 Uiso 1 1 calc R U . . .
H23B H 0.3075 -0.3004 0.3147 0.045 Uiso 1 1 calc R U . . .
H23C H 0.3407 -0.1974 0.2945 0.045 Uiso 1 1 calc R U . . .
C24 C 0.3461(3) -0.3566(2) 0.21773(14) 0.0293(8) Uani 1 1 d . . . . .
H24A H 0.2978 -0.3900 0.2452 0.044 Uiso 1 1 calc R U . . .
H24B H 0.4155 -0.3944 0.2234 0.044 Uiso 1 1 calc R U . . .
H24C H 0.3342 -0.3519 0.1790 0.044 Uiso 1 1 calc R U . . .
C25 C 0.6270(2) -0.2507(2) 0.06539(13) 0.0192(6) Uani 1 1 d . . . . .
C26 C 0.6215(3) -0.3591(2) 0.07948(16) 0.0328(8) Uani 1 1 d . . . . .
H26A H 0.5545 -0.3629 0.0740 0.049 Uiso 1 1 calc R U . . .
H26B H 0.6329 -0.3898 0.1192 0.049 Uiso 1 1 calc R U . . .
H26C H 0.6737 -0.3939 0.0543 0.049 Uiso 1 1 calc R U . . .
C27 C 0.7359(2) -0.2505(2) 0.07121(14) 0.0259(7) Uani 1 1 d . . . . .
H27A H 0.7841 -0.2889 0.0462 0.039 Uiso 1 1 calc R U . . .
H27B H 0.7489 -0.2802 0.1107 0.039 Uiso 1 1 calc R U . . .
H27C H 0.7440 -0.1825 0.0604 0.039 Uiso 1 1 calc R U . . .
C28 C 0.6042(2) -0.2058(2) 0.00381(13) 0.0254(7) Uani 1 1 d . . . . .
H28A H 0.6027 -0.1352 -0.0061 0.038 Uiso 1 1 calc R U . . .
H28B H 0.5383 -0.2148 0.0000 0.038 Uiso 1 1 calc R U . . .
H28C H 0.6572 -0.2387 -0.0219 0.038 Uiso 1 1 calc R U . . .
C29 C 0.31261(19) -0.0578(2) 0.35468(11) 0.0125(5) Uani 1 1 d . . . . .
C30 C 0.21286(19) 0.0041(2) 0.34349(12) 0.0147(6) Uani 1 1 d . . . . .
C31 C 0.1281(2) -0.0256(2) 0.38039(12) 0.0203(7) Uani 1 1 d . . . . .
C32 C 0.1484(2) -0.1104(2) 0.42263(12) 0.0211(7) Uani 1 1 d . . . . .
H32 H 0.0912 -0.1288 0.4471 0.025 Uiso 1 1 calc R U . . .
C33 C 0.2450(2) -0.1744(2) 0.43424(12) 0.0157(6) Uani 1 1 d . . . . .
C34 C 0.32625(19) -0.1464(2) 0.39850(11) 0.0145(6) Uani 1 1 d . . . . .
C35 C 0.0207(2) 0.0374(3) 0.37158(14) 0.0328(8) Uani 1 1 d . . . . .
C36 C -0.0012(3) 0.0403(3) 0.31247(16) 0.0430(10) Uani 1 1 d . . . . .
H36A H 0.0479 0.0699 0.2834 0.064 Uiso 1 1 calc R U . . .
H36B H -0.0700 0.0799 0.3068 0.064 Uiso 1 1 calc R U . . .
H36C H 0.0044 -0.0270 0.3094 0.064 Uiso 1 1 calc R U . . .
C37 C 0.0136(3) 0.1423(3) 0.37631(16) 0.0421(10) Uani 1 1 d . . . . .
H37A H 0.0607 0.1723 0.3460 0.063 Uiso 1 1 calc R U . . .
H37B H 0.0312 0.1399 0.4134 0.063 Uiso 1 1 calc R U . . .
H37C H -0.0558 0.1818 0.3725 0.063 Uiso 1 1 calc R U . . .
C38 C -0.0595(2) -0.0054(4) 0.41635(19) 0.0642(15) Uani 1 1 d . . . . .
H38A H -0.1271 0.0359 0.4094 0.096 Uiso 1 1 calc R U . . .
H38B H -0.0469 -0.0069 0.4544 0.096 Uiso 1 1 calc R U . . .
H38C H -0.0557 -0.0727 0.4138 0.096 Uiso 1 1 calc R U . . .
C39 C 0.2529(2) -0.2647(2) 0.48528(12) 0.0188(6) Uani 1 1 d . . . . .
C40 C 0.3160(2) -0.3587(2) 0.46738(13) 0.0233(7) Uani 1 1 d . . . . .
H40A H 0.2886 -0.3672 0.4357 0.035 Uiso 1 1 calc R U . . .
H40B H 0.3134 -0.4157 0.4996 0.035 Uiso 1 1 calc R U . . .
H40C H 0.3865 -0.3534 0.4554 0.035 Uiso 1 1 calc R U . . .
C41 C 0.1483(2) -0.2848(2) 0.51255(14) 0.0269(7) Uani 1 1 d . . . . .
H41A H 0.1065 -0.2278 0.5268 0.040 Uiso 1 1 calc R U . . .
H41B H 0.1570 -0.3435 0.5441 0.040 Uiso 1 1 calc R U . . .
H41C H 0.1149 -0.2959 0.4840 0.040 Uiso 1 1 calc R U . . .
C42 C 0.3011(2) -0.2442(3) 0.53044(13) 0.0269(7) Uani 1 1 d . . . . .
H42A H 0.3681 -0.2316 0.5141 0.040 Uiso 1 1 calc R U . . .
H42B H 0.3083 -0.3016 0.5629 0.040 Uiso 1 1 calc R U . . .
H42C H 0.2578 -0.1863 0.5433 0.040 Uiso 1 1 calc R U . . .
C43 C 0.48415(19) -0.0806(2) 0.32500(12) 0.0144(6) Uani 1 1 d . . . . .
C44 C 0.56122(19) -0.0415(2) 0.28295(11) 0.0136(6) Uani 1 1 d . . . . .
C45 C 0.66385(19) -0.0979(2) 0.28701(12) 0.0159(6) Uani 1 1 d . . . . .
C46 C 0.6774(2) -0.1862(2) 0.32707(12) 0.0169(6) Uani 1 1 d . . . . .
H46 H 0.7454 -0.2236 0.3285 0.020 Uiso 1 1 calc R U . . .
C47 C 0.6024(2) -0.2288(2) 0.36671(12) 0.0151(6) Uani 1 1 d . . . . .
C48 C 0.50498(19) -0.1715(2) 0.36590(11) 0.0133(6) Uani 1 1 d . . . . .
C49 C 0.7512(2) -0.0591(2) 0.24739(13) 0.0232(7) Uani 1 1 d . . . . .
C50 C 0.7488(2) 0.0433(3) 0.25432(16) 0.0336(8) Uani 1 1 d . . . . .
H50A H 0.8044 0.0683 0.2287 0.050 Uiso 1 1 calc R U . . .
H50B H 0.7566 0.0389 0.2937 0.050 Uiso 1 1 calc R U . . .
H50C H 0.6839 0.0885 0.2450 0.050 Uiso 1 1 calc R U . . .
C51 C 0.7411(2) -0.0541(3) 0.18573(13) 0.0352(9) Uani 1 1 d . . . . .
H51A H 0.7971 -0.0294 0.1603 0.053 Uiso 1 1 calc R U . . .
H51B H 0.6764 -0.0094 0.1756 0.053 Uiso 1 1 calc R U . . .
H51C H 0.7432 -0.1202 0.1818 0.053 Uiso 1 1 calc R U . . .
C52 C 0.8549(2) -0.1273(3) 0.26091(14) 0.0310(8) Uani 1 1 d . . . . .
H52A H 0.9090 -0.0988 0.2360 0.047 Uiso 1 1 calc R U . . .
H52B H 0.8595 -0.1924 0.2547 0.047 Uiso 1 1 calc R U . . .
H52C H 0.8621 -0.1341 0.3007 0.047 Uiso 1 1 calc R U . . .
C53 C 0.6302(2) -0.3329(2) 0.40485(12) 0.0181(6) Uani 1 1 d . . . . .
C54 C 0.7451(2) -0.3776(2) 0.39898(14) 0.0239(7) Uani 1 1 d . . . . .
H54A H 0.7699 -0.3805 0.3593 0.036 Uiso 1 1 calc R U . . .
H54B H 0.7590 -0.4444 0.4235 0.036 Uiso 1 1 calc R U . . .
H54C H 0.7795 -0.3365 0.4104 0.036 Uiso 1 1 calc R U . . .
C55 C 0.5960(2) -0.3331(2) 0.46800(12) 0.0220(7) Uani 1 1 d . . . . .
H55A H 0.6301 -0.2914 0.4793 0.033 Uiso 1 1 calc R U . . .
H55B H 0.6136 -0.4007 0.4911 0.033 Uiso 1 1 calc R U . . .
H55C H 0.5224 -0.3072 0.4739 0.033 Uiso 1 1 calc R U . . .
C56 C 0.5807(2) -0.4006(2) 0.38611(13) 0.0233(7) Uani 1 1 d . . . . .
H56A H 0.6097 -0.4057 0.3472 0.035 Uiso 1 1 calc R U . . .
H56B H 0.5074 -0.3727 0.3874 0.035 Uiso 1 1 calc R U . . .
H56C H 0.5933 -0.4664 0.4118 0.035 Uiso 1 1 calc R U . . .
C57 C 0.12332(19) 0.2341(2) 0.18583(12) 0.0148(6) Uani 1 1 d . . . . .
C58 C 0.0282(2) 0.2506(2) 0.16519(12) 0.0162(6) Uani 1 1 d . . . . .
C59 C -0.0521(2) 0.3171(2) 0.18560(12) 0.0170(6) Uani 1 1 d . . . . .
H59 H -0.1145 0.3266 0.1717 0.020 Uiso 1 1 calc R U . . .
C60 C -0.05427(19) 0.3738(2) 0.22499(12) 0.0154(6) Uani 1 1 d . . . . .
C61 C 0.03714(19) 0.3617(2) 0.24339(12) 0.0145(6) Uani 1 1 d . . . . .
C62 C 0.12423(19) 0.2926(2) 0.22496(11) 0.0128(6) Uani 1 1 d . . . . .
C63 C 0.0204(2) 0.1948(2) 0.12207(12) 0.0201(6) Uani 1 1 d . . . . .
C64 C 0.0958(2) 0.2189(2) 0.06885(12) 0.0245(7) Uani 1 1 d . . . . .
H64A H 0.0914 0.1836 0.0410 0.037 Uiso 1 1 calc R U . . .
H64B H 0.1647 0.1985 0.0793 0.037 Uiso 1 1 calc R U . . .
H64C H 0.0794 0.2902 0.0522 0.037 Uiso 1 1 calc R U . . .
C65 C 0.0435(2) 0.0834(2) 0.14893(13) 0.0242(7) Uani 1 1 d . . . . .
H65A H 0.0414 0.0477 0.1208 0.036 Uiso 1 1 calc R U . . .
H65B H -0.0073 0.0692 0.1818 0.036 Uiso 1 1 calc R U . . .
H65C H 0.1111 0.0623 0.1613 0.036 Uiso 1 1 calc R U . . .
C66 C -0.0861(2) 0.2252(3) 0.10371(15) 0.0322(8) Uani 1 1 d . . . . .
H66A H -0.1024 0.2962 0.0862 0.048 Uiso 1 1 calc R U . . .
H66B H -0.1358 0.2105 0.1371 0.048 Uiso 1 1 calc R U . . .
H66C H -0.0880 0.1885 0.0761 0.048 Uiso 1 1 calc R U . . .
C67 C -0.1539(2) 0.4426(2) 0.24426(13) 0.0202(6) Uani 1 1 d . . . . .
C68 C -0.2435(2) 0.4391(3) 0.21692(14) 0.0278(7) Uani 1 1 d . . . . .
H68A H -0.2287 0.4587 0.1754 0.042 Uiso 1 1 calc R U . . .
H68B H -0.3049 0.4846 0.2298 0.042 Uiso 1 1 calc R U . . .
H68C H -0.2539 0.3719 0.2281 0.042 Uiso 1 1 calc R U . . .
C69 C -0.1802(2) 0.4094(3) 0.30861(14) 0.0391(9) Uani 1 1 d . . . . .
H69A H -0.2430 0.4537 0.3211 0.059 Uiso 1 1 calc R U . . .
H69B H -0.1250 0.4113 0.3276 0.059 Uiso 1 1 calc R U . . .
H69C H -0.1897 0.3419 0.3183 0.059 Uiso 1 1 calc R U . . .
C70 C -0.1437(3) 0.5495(3) 0.2261(2) 0.0503(12) Uani 1 1 d . . . . .
H70A H -0.1307 0.5692 0.1845 0.076 Uiso 1 1 calc R U . . .
H70B H -0.0873 0.5554 0.2426 0.076 Uiso 1 1 calc R U . . .
H70C H -0.2067 0.5926 0.2394 0.076 Uiso 1 1 calc R U . . .
C71 C 0.32314(19) 0.2962(2) 0.29888(12) 0.0147(6) Uani 1 1 d . . . . .
C72 C 0.3420(2) 0.3573(2) 0.33005(11) 0.0144(6) Uani 1 1 d . . . . .
C73 C 0.2606(2) 0.4289(2) 0.34546(12) 0.0166(6) Uani 1 1 d . . . . .
H73 H 0.2740 0.4683 0.3669 0.020 Uiso 1 1 calc R U . . .
C74 C 0.1582(2) 0.4514(2) 0.33317(12) 0.0166(6) Uani 1 1 d . . . . .
C75 C 0.14251(19) 0.3989(2) 0.29838(12) 0.0154(6) Uani 1 1 d . . . . .
C76 C 0.22310(19) 0.3247(2) 0.27968(11) 0.0142(6) Uani 1 1 d . . . . .
C77 C 0.4477(2) 0.3411(2) 0.34677(12) 0.0174(6) Uani 1 1 d . . . . .
C78 C 0.5269(2) 0.3414(3) 0.29354(13) 0.0266(7) Uani 1 1 d . . . . .
H78A H 0.5100 0.4045 0.2658 0.040 Uiso 1 1 calc R U . . .
H78B H 0.5269 0.2875 0.2767 0.040 Uiso 1 1 calc R U . . .
H78C H 0.5942 0.3323 0.3042 0.040 Uiso 1 1 calc R U . . .
C79 C 0.4545(2) 0.4221(2) 0.37360(14) 0.0251(7) Uani 1 1 d . . . . .
H79A H 0.5238 0.4105 0.3822 0.038 Uiso 1 1 calc R U . . .
H79B H 0.4072 0.4213 0.4088 0.038 Uiso 1 1 calc R U . . .
H79C H 0.4368 0.4865 0.3470 0.038 Uiso 1 1 calc R U . . .
C80 C 0.4734(2) 0.2410(2) 0.38923(13) 0.0250(7) Uani 1 1 d . . . . .
H80A H 0.4720 0.1883 0.3717 0.038 Uiso 1 1 calc R U . . .
H80B H 0.4234 0.2404 0.4234 0.038 Uiso 1 1 calc R U . . .
H80C H 0.5411 0.2303 0.3997 0.038 Uiso 1 1 calc R U . . .
C81 C 0.0754(2) 0.5266(2) 0.36009(13) 0.0203(6) Uani 1 1 d . . . . .
C82 C 0.0242(3) 0.6108(2) 0.31432(15) 0.0343(8) Uani 1 1 d . . . . .
H82A H 0.0755 0.6423 0.2884 0.051 Uiso 1 1 calc R U . . .
H82B H -0.0255 0.6596 0.3324 0.051 Uiso 1 1 calc R U . . .
H82C H -0.0103 0.5845 0.2928 0.051 Uiso 1 1 calc R U . . .
C83 C 0.1172(2) 0.5734(3) 0.39664(17) 0.0412(10) Uani 1 1 d . . . . .
H83A H 0.1693 0.6065 0.3732 0.062 Uiso 1 1 calc R U . . .
H83B H 0.1469 0.5219 0.4280 0.062 Uiso 1 1 calc R U . . .
H83C H 0.0619 0.6217 0.4121 0.062 Uiso 1 1 calc R U . . .
C84 C -0.0022(2) 0.4729(2) 0.39964(14) 0.0269(7) Uani 1 1 d . . . . .
H84A H -0.0557 0.5201 0.4170 0.040 Uiso 1 1 calc R U . . .
H84B H 0.0314 0.4211 0.4295 0.040 Uiso 1 1 calc R U . . .
H84C H -0.0322 0.4432 0.3777 0.040 Uiso 1 1 calc R U . . .
C85 C 0.0571(3) 0.6458(3) 0.11795(17) 0.0414(10) Uani 1 1 d D . . . .
C86 C 0.0440(3) 0.6061(4) 0.0761(2) 0.0603(13) Uani 1 1 d D . . . .
H86 H -0.0083 0.6400 0.0529 0.072 Uiso 1 1 calc R U . . .
C87 C 0.1059(4) 0.5172(4) 0.0672(2) 0.0754(16) Uani 1 1 d D . . . .
H87 H 0.0951 0.4905 0.0383 0.090 Uiso 1 1 calc R U . . .
C88 C 0.1826(3) 0.4675(3) 0.0999(2) 0.0634(14) Uani 1 1 d D . . . .
H88 H 0.2249 0.4063 0.0942 0.076 Uiso 1 1 calc R U . . .
C89 C 0.1967(3) 0.5081(3) 0.14093(18) 0.0508(11) Uani 1 1 d D . . . .
H89 H 0.2504 0.4751 0.1633 0.061 Uiso 1 1 calc R U . . .
C90 C 0.1351(3) 0.5951(3) 0.15033(16) 0.0431(10) Uani 1 1 d D . . . .
H90 H 0.1460 0.6212 0.1795 0.052 Uiso 1 1 calc R U . . .
C91 C -0.0115(3) 0.7403(3) 0.1289(2) 0.0686(15) Uani 1 1 d D . . . .
H91A H -0.0227 0.7883 0.0926 0.103 Uiso 1 1 calc R U . . .
H91B H 0.0199 0.7667 0.1519 0.103 Uiso 1 1 calc R U . . .
H91C H -0.0765 0.7279 0.1494 0.103 Uiso 1 1 calc R U . . .
C92 C 0.2980(4) 0.0758(4) 0.5283(2) 0.0324(14) Uani 0.624(6) 1 d D U P A 1
C93 C 0.3064(5) 0.0638(5) 0.4733(3) 0.0338(16) Uani 0.624(6) 1 d D U P A 1
H93 H 0.3515 0.0072 0.4628 0.041 Uiso 0.624(6) 1 calc R U P A 1
C94 C 0.2490(5) 0.1342(4) 0.4337(2) 0.0349(14) Uani 0.624(6) 1 d D U P A 1
H94 H 0.2563 0.1260 0.3961 0.042 Uiso 0.624(6) 1 calc R U P A 1
C95 C 0.1821(5) 0.2153(4) 0.4483(3) 0.0335(14) Uani 0.624(6) 1 d D U P A 1
H95 H 0.1423 0.2628 0.4212 0.040 Uiso 0.624(6) 1 calc R U P A 1
C96 C 0.1733(9) 0.2273(9) 0.5032(4) 0.038(2) Uani 0.624(6) 1 d D U P A 1
H96 H 0.1269 0.2830 0.5140 0.045 Uiso 0.624(6) 1 calc R U P A 1
C97 C 0.2311(5) 0.1590(4) 0.5415(2) 0.0336(14) Uani 0.624(6) 1 d D U P A 1
H97 H 0.2252 0.1690 0.5787 0.040 Uiso 0.624(6) 1 calc R U P A 1
C98 C 0.3571(7) 0.0004(6) 0.5722(4) 0.047(3) Uani 0.624(6) 1 d D U P A 1
H98A H 0.4185 -0.0367 0.5534 0.071 Uiso 0.624(6) 1 calc R U P A 1
H98B H 0.3154 -0.0450 0.5951 0.071 Uiso 0.624(6) 1 calc R U P A 1
H98C H 0.3761 0.0335 0.5969 0.071 Uiso 0.624(6) 1 calc R U P A 1
C92B C 0.2462(6) 0.1491(6) 0.4963(3) 0.029(2) Uiso 0.376(6) 1 d D . P A 2
C93B C 0.2794(7) 0.1144(8) 0.5492(4) 0.029(2) Uiso 0.376(6) 1 d D . P A 2
H93B H 0.2438 0.1445 0.5794 0.035 Uiso 0.376(6) 1 calc R U P A 2
C94B C 0.3634(11) 0.0367(8) 0.5594(5) 0.036(4) Uani 0.376(6) 1 d D . P A 2
H94B H 0.3893 0.0182 0.5948 0.043 Uiso 0.376(6) 1 calc R U P A 2
C95B C 0.4091(7) -0.0133(7) 0.5176(4) 0.035(2) Uiso 0.376(6) 1 d D . P A 2
H95B H 0.4634 -0.0699 0.5249 0.042 Uiso 0.376(6) 1 calc R U P A 2
C96B C 0.3754(8) 0.0198(7) 0.4652(4) 0.037(3) Uiso 0.376(6) 1 d D . P A 2
H96B H 0.4094 -0.0119 0.4355 0.045 Uiso 0.376(6) 1 calc R U P A 2
C97B C 0.2934(9) 0.0976(8) 0.4551(5) 0.029(3) Uiso 0.376(6) 1 d D . P A 2
H97B H 0.2687 0.1165 0.4193 0.035 Uiso 0.376(6) 1 calc R U P A 2
C98B C 0.1611(12) 0.2376(12) 0.4845(7) 0.036(4) Uani 0.376(6) 1 d D . P A 2
H98D H 0.1662 0.2866 0.5038 0.055 Uiso 0.376(6) 1 calc R U P A 2
H98E H 0.0964 0.2184 0.4986 0.055 Uiso 0.376(6) 1 calc R U P A 2
H98F H 0.1646 0.2660 0.4434 0.055 Uiso 0.376(6) 1 calc R U P A 2
Ce1 Ce 0.35278(2) 0.11715(2) 0.22836(2) 0.01164(4) Uani 1 1 d . . . . .
N1 N 0.46308(16) 0.04571(17) 0.14232(9) 0.0132(5) Uani 1 1 d . . . . .
N2 N 0.38945(16) -0.02643(17) 0.32078(9) 0.0132(5) Uani 1 1 d . . . . .
N3 N 0.21254(16) 0.27546(17) 0.24400(9) 0.0134(5) Uani 1 1 d . . . . .
O1 O 0.44578(14) 0.22499(14) 0.15237(8) 0.0151(4) Uani 1 1 d . . . . .
O2 O 0.60961(14) -0.04320(14) 0.06648(8) 0.0155(4) Uani 1 1 d . . . . .
O3 O 0.34104(14) -0.04818(14) 0.21886(8) 0.0166(4) Uani 1 1 d . . . . .
O4 O 0.20755(13) 0.07952(14) 0.30213(8) 0.0168(4) Uani 1 1 d . . . . .
O5 O 0.42470(13) -0.20163(14) 0.40367(8) 0.0153(4) Uani 1 1 d . . . . .
O6 O 0.53435(13) 0.03673(14) 0.24530(8) 0.0164(4) Uani 1 1 d . . . . .
O7 O 0.20458(13) 0.17338(14) 0.17282(8) 0.0162(4) Uani 1 1 d . . . . .
O8 O 0.04841(13) 0.41374(14) 0.28062(8) 0.0159(4) Uani 1 1 d . . . . .
O9 O 0.38493(13) 0.21983(15) 0.28629(8) 0.0175(4) Uani 1 1 d . . . . .
 
 
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
 
loop_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond_distance
 _geom_bond_site_symmetry_2
 _geom_bond_publ_flag
C1 O1 1.274(3) . ?
C1 C2 1.432(4) . ?
C1 C6 1.456(4) . ?
C2 C3 1.366(4) . ?
C2 C7 1.526(4) . ?
C3 C4 1.433(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.372(4) . ?
C4 C11 1.529(4) . ?
C5 O2 1.386(3) . ?
C5 C6 1.428(4) . ?
C6 N1 1.325(3) . ?
C7 C8 1.533(4) . ?
C7 C10 1.536(4) . ?
C7 C9 1.538(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C14 1.534(4) . ?
C11 C12 1.535(4) . ?
C11 C13 1.539(4) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 N1 1.327(4) . ?
C15 C20 1.428(4) . ?
C15 C16 1.452(4) . ?
C16 O3 1.270(3) . ?
C16 C17 1.429(4) . ?
C17 C18 1.374(4) . ?
C17 C21 1.534(4) . ?
C18 C19 1.429(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.368(4) . ?
C19 C25 1.530(4) . ?
C20 O2 1.391(3) . ?
C21 C24 1.531(4) . ?
C21 C22 1.539(4) . ?
C21 C23 1.541(4) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.532(4) . ?
C25 C28 1.534(4) . ?
C25 C27 1.539(4) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 N2 1.321(3) . ?
C29 C34 1.426(4) . ?
C29 C30 1.455(4) . ?
C30 O4 1.269(3) . ?
C30 C31 1.427(4) . ?
C31 C32 1.376(4) . ?
C31 C35 1.536(4) . ?
C32 C33 1.432(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.368(4) . ?
C33 C39 1.541(4) . ?
C34 O5 1.387(3) . ?
C35 C36 1.531(5) . ?
C35 C37 1.531(5) . ?
C35 C38 1.536(5) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.531(4) . ?
C39 C42 1.531(4) . ?
C39 C41 1.541(4) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 N2 1.336(3) . ?
C43 C48 1.418(4) . ?
C43 C44 1.453(4) . ?
C44 O6 1.268(3) . ?
C44 C45 1.437(4) . ?
C45 C46 1.376(4) . ?
C45 C49 1.530(4) . ?
C46 C47 1.427(4) . ?
C46 H46 0.9500 . ?
C47 C48 1.376(4) . ?
C47 C53 1.533(4) . ?
C48 O5 1.389(3) . ?
C49 C50 1.531(5) . ?
C49 C51 1.532(4) . ?
C49 C52 1.540(4) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C55 1.536(4) . ?
C53 C54 1.537(4) . ?
C53 C56 1.543(4) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 O7 1.271(3) . ?
C57 C58 1.437(3) . ?
C57 C62 1.452(4) . ?
C58 C59 1.371(4) . ?
C58 C63 1.535(4) . ?
C59 C60 1.425(4) . ?
C59 H59 0.9500 . ?
C60 C61 1.374(3) . ?
C60 C67 1.541(4) . ?
C61 O8 1.390(3) . ?
C61 C62 1.427(4) . ?
C62 N3 1.327(3) . ?
C63 C64 1.532(4) . ?
C63 C65 1.535(4) . ?
C63 C66 1.535(4) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 C69 1.527(5) . ?
C67 C70 1.528(5) . ?
C67 C68 1.537(4) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 O9 1.273(3) . ?
C71 C72 1.420(4) . ?
C71 C76 1.462(3) . ?
C72 C73 1.378(4) . ?
C72 C77 1.533(4) . ?
C73 C74 1.435(4) . ?
C73 H73 0.9500 . ?
C74 C75 1.371(4) . ?
C74 C81 1.535(4) . ?
C75 O8 1.394(3) . ?
C75 C76 1.424(4) . ?
C76 N3 1.324(3) . ?
C77 C79 1.527(4) . ?
C77 C80 1.534(4) . ?
C77 C78 1.538(4) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 C82 1.531(4) . ?
C81 C84 1.531(4) . ?
C81 C83 1.534(4) . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 C86 1.372(6) . ?
C85 C90 1.384(5) . ?
C85 C91 1.497(5) . ?
C86 C87 1.385(6) . ?
C86 H86 0.9500 . ?
C87 C88 1.373(7) . ?
C87 H87 0.9500 . ?
C88 C89 1.367(6) . ?
C88 H88 0.9500 . ?
C89 C90 1.367(5) . ?
C89 H89 0.9500 . ?
C90 H90 0.9500 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C92 C97 1.381(8) . ?
C92 C93 1.390(8) . ?
C92 C98 1.495(9) . ?
C93 C94 1.390(8) . ?
C93 H93 0.9500 . ?
C94 C95 1.369(8) . ?
C94 H94 0.9500 . ?
C95 C96 1.387(9) . ?
C95 H95 0.9500 . ?
C96 C97 1.363(9) . ?
C96 H96 0.9500 . ?
C97 H97 0.9500 . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C92B C97B 1.381(11) . ?
C92B C93B 1.381(11) . ?
C92B C98B 1.489(12) . ?
C93B C94B 1.387(13) . ?
C93B H93B 0.9500 . ?
C94B C95B 1.375(13) . ?
C94B H94B 0.9500 . ?
C95B C96B 1.372(10) . ?
C95B H95B 0.9500 . ?
C96B C97B 1.369(11) . ?
C96B H96B 0.9500 . ?
C97B H97B 0.9500 . ?
C98B H98D 0.9800 . ?
C98B H98E 0.9800 . ?
C98B H98F 0.9800 . ?
Ce1 O1 2.4825(19) . ?
Ce1 O9 2.4934(19) . ?
Ce1 O4 2.5058(19) . ?
Ce1 O7 2.5073(17) . ?
Ce1 O3 2.5204(19) . ?
Ce1 O6 2.5234(18) . ?
Ce1 N3 2.634(2) . ?
Ce1 N1 2.644(2) . ?
Ce1 N2 2.653(2) . ?
 
loop_
 _geom_angle_atom_site_label_1
 _geom_angle_atom_site_label_2
 _geom_angle_atom_site_label_3
 _geom_angle
 _geom_angle_site_symmetry_1
 _geom_angle_site_symmetry_3
 _geom_angle_publ_flag
O1 C1 C2 125.8(3) . . ?
O1 C1 C6 118.4(2) . . ?
C2 C1 C6 115.8(2) . . ?
C3 C2 C1 117.4(3) . . ?
C3 C2 C7 122.4(2) . . ?
C1 C2 C7 120.2(2) . . ?
C2 C3 C4 128.5(3) . . ?
C2 C3 H3 115.8 . . ?
C4 C3 H3 115.8 . . ?
C5 C4 C3 114.6(2) . . ?
C5 C4 C11 125.7(3) . . ?
C3 C4 C11 119.6(2) . . ?
C4 C5 O2 121.9(2) . . ?
C4 C5 C6 120.5(3) . . ?
O2 C5 C6 117.5(2) . . ?
N1 C6 C5 122.0(2) . . ?
N1 C6 C1 114.8(2) . . ?
C5 C6 C1 123.1(2) . . ?
C2 C7 C8 111.5(2) . . ?
C2 C7 C10 109.1(2) . . ?
C8 C7 C10 108.6(2) . . ?
C2 C7 C9 109.5(2) . . ?
C8 C7 C9 108.5(2) . . ?
C10 C7 C9 109.6(2) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C4 C11 C14 112.4(2) . . ?
C4 C11 C12 110.4(2) . . ?
C14 C11 C12 106.7(3) . . ?
C4 C11 C13 108.9(2) . . ?
C14 C11 C13 107.4(3) . . ?
C12 C11 C13 111.0(2) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N1 C15 C20 121.7(2) . . ?
N1 C15 C16 115.6(2) . . ?
C20 C15 C16 122.7(3) . . ?
O3 C16 C17 125.7(3) . . ?
O3 C16 C15 117.9(2) . . ?
C17 C16 C15 116.4(2) . . ?
C18 C17 C16 116.9(3) . . ?
C18 C17 C21 122.8(3) . . ?
C16 C17 C21 120.2(3) . . ?
C17 C18 C19 128.3(3) . . ?
C17 C18 H18 115.9 . . ?
C19 C18 H18 115.9 . . ?
C20 C19 C18 115.0(3) . . ?
C20 C19 C25 124.0(3) . . ?
C18 C19 C25 121.0(3) . . ?
C19 C20 O2 121.7(2) . . ?
C19 C20 C15 120.6(3) . . ?
O2 C20 C15 117.7(2) . . ?
C24 C21 C17 112.2(2) . . ?
C24 C21 C22 108.3(3) . . ?
C17 C21 C22 109.8(2) . . ?
C24 C21 C23 108.1(3) . . ?
C17 C21 C23 108.8(2) . . ?
C22 C21 C23 109.6(3) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C19 C25 C26 112.3(3) . . ?
C19 C25 C28 109.5(2) . . ?
C26 C25 C28 107.0(3) . . ?
C19 C25 C27 110.5(2) . . ?
C26 C25 C27 106.6(2) . . ?
C28 C25 C27 111.0(3) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N2 C29 C34 122.6(2) . . ?
N2 C29 C30 115.0(2) . . ?
C34 C29 C30 122.5(2) . . ?
O4 C30 C31 125.1(2) . . ?
O4 C30 C29 118.3(2) . . ?
C31 C30 C29 116.6(2) . . ?
C32 C31 C30 117.0(2) . . ?
C32 C31 C35 123.6(3) . . ?
C30 C31 C35 119.4(3) . . ?
C31 C32 C33 128.0(3) . . ?
C31 C32 H32 116.0 . . ?
C33 C32 H32 116.0 . . ?
C34 C33 C32 114.9(3) . . ?
C34 C33 C39 124.6(2) . . ?
C32 C33 C39 120.5(2) . . ?
C33 C34 O5 121.8(2) . . ?
C33 C34 C29 120.9(2) . . ?
O5 C34 C29 117.3(2) . . ?
C36 C35 C37 109.6(3) . . ?
C36 C35 C31 109.2(3) . . ?
C37 C35 C31 109.3(3) . . ?
C36 C35 C38 108.6(3) . . ?
C37 C35 C38 108.7(3) . . ?
C31 C35 C38 111.4(3) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 C42 110.3(2) . . ?
C40 C39 C41 106.6(2) . . ?
C42 C39 C41 108.0(2) . . ?
C40 C39 C33 111.4(2) . . ?
C42 C39 C33 108.3(2) . . ?
C41 C39 C33 112.2(2) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N2 C43 C48 121.4(2) . . ?
N2 C43 C44 114.9(2) . . ?
C48 C43 C44 123.6(2) . . ?
O6 C44 C45 124.9(2) . . ?
O6 C44 C43 119.1(2) . . ?
C45 C44 C43 115.9(2) . . ?
C46 C45 C44 116.7(2) . . ?
C46 C45 C49 123.4(2) . . ?
C44 C45 C49 119.9(2) . . ?
C45 C46 C47 128.3(2) . . ?
C45 C46 H46 115.8 . . ?
C47 C46 H46 115.8 . . ?
C48 C47 C46 115.1(3) . . ?
C48 C47 C53 123.6(2) . . ?
C46 C47 C53 121.2(2) . . ?
C47 C48 O5 121.5(2) . . ?
C47 C48 C43 120.0(2) . . ?
O5 C48 C43 118.4(2) . . ?
C45 C49 C50 109.6(2) . . ?
C45 C49 C51 109.4(2) . . ?
C50 C49 C51 110.3(3) . . ?
C45 C49 C52 111.6(2) . . ?
C50 C49 C52 108.1(3) . . ?
C51 C49 C52 107.8(3) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C47 C53 C55 111.5(2) . . ?
C47 C53 C54 112.4(2) . . ?
C55 C53 C54 106.8(2) . . ?
C47 C53 C56 108.3(2) . . ?
C55 C53 C56 110.9(2) . . ?
C54 C53 C56 106.9(2) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C53 C56 H56A 109.5 . . ?
C53 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C53 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
O7 C57 C58 125.6(3) . . ?
O7 C57 C62 118.6(2) . . ?
C58 C57 C62 115.8(2) . . ?
C59 C58 C57 117.0(2) . . ?
C59 C58 C63 123.3(2) . . ?
C57 C58 C63 119.7(2) . . ?
C58 C59 C60 128.5(2) . . ?
C58 C59 H59 115.8 . . ?
C60 C59 H59 115.8 . . ?
C61 C60 C59 115.1(2) . . ?
C61 C60 C67 124.3(3) . . ?
C59 C60 C67 120.6(2) . . ?
C60 C61 O8 122.2(2) . . ?
C60 C61 C62 120.0(2) . . ?
O8 C61 C62 117.8(2) . . ?
N3 C62 C61 121.7(2) . . ?
N3 C62 C57 114.8(2) . . ?
C61 C62 C57 123.5(2) . . ?
C64 C63 C65 110.7(2) . . ?
C64 C63 C58 108.9(2) . . ?
C65 C63 C58 109.6(2) . . ?
C64 C63 C66 107.9(2) . . ?
C65 C63 C66 108.0(3) . . ?
C58 C63 C66 111.8(2) . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C63 C65 H65A 109.5 . . ?
C63 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C63 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C63 C66 H66A 109.5 . . ?
C63 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C63 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C69 C67 C70 112.0(3) . . ?
C69 C67 C68 107.1(3) . . ?
C70 C67 C68 106.5(3) . . ?
C69 C67 C60 109.2(2) . . ?
C70 C67 C60 110.0(3) . . ?
C68 C67 C60 112.1(2) . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C67 C70 H70A 109.5 . . ?
C67 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C67 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
O9 C71 C72 126.1(2) . . ?
O9 C71 C76 117.7(2) . . ?
C72 C71 C76 116.2(2) . . ?
C73 C72 C71 116.8(2) . . ?
C73 C72 C77 122.5(2) . . ?
C71 C72 C77 120.7(2) . . ?
C72 C73 C74 128.2(3) . . ?
C72 C73 H73 115.9 . . ?
C74 C73 H73 115.9 . . ?
C75 C74 C73 114.8(2) . . ?
C75 C74 C81 125.1(2) . . ?
C73 C74 C81 120.1(2) . . ?
C74 C75 O8 122.4(2) . . ?
C74 C75 C76 120.4(2) . . ?
O8 C75 C76 117.2(2) . . ?
N3 C76 C75 122.3(2) . . ?
N3 C76 C71 114.9(2) . . ?
C75 C76 C71 122.7(2) . . ?
C79 C77 C72 112.0(2) . . ?
C79 C77 C80 109.0(2) . . ?
C72 C77 C80 109.4(2) . . ?
C79 C77 C78 107.7(2) . . ?
C72 C77 C78 109.6(2) . . ?
C80 C77 C78 109.0(2) . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C77 C79 H79A 109.5 . . ?
C77 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C77 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C77 C80 H80A 109.5 . . ?
C77 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C77 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C82 C81 C84 110.7(3) . . ?
C82 C81 C83 107.1(3) . . ?
C84 C81 C83 106.8(3) . . ?
C82 C81 C74 111.0(3) . . ?
C84 C81 C74 108.6(2) . . ?
C83 C81 C74 112.6(2) . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C81 C83 H83A 109.5 . . ?
C81 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C81 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C81 C84 H84A 109.5 . . ?
C81 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C81 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C86 C85 C90 117.9(4) . . ?
C86 C85 C91 121.2(4) . . ?
C90 C85 C91 120.9(4) . . ?
C85 C86 C87 121.0(4) . . ?
C85 C86 H86 119.5 . . ?
C87 C86 H86 119.5 . . ?
C88 C87 C86 120.4(5) . . ?
C88 C87 H87 119.8 . . ?
C86 C87 H87 119.8 . . ?
C89 C88 C87 118.5(4) . . ?
C89 C88 H88 120.7 . . ?
C87 C88 H88 120.7 . . ?
C90 C89 C88 121.3(4) . . ?
C90 C89 H89 119.4 . . ?
C88 C89 H89 119.4 . . ?
C89 C90 C85 120.9(4) . . ?
C89 C90 H90 119.6 . . ?
C85 C90 H90 119.6 . . ?
C85 C91 H91A 109.5 . . ?
C85 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C85 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C97 C92 C93 117.7(5) . . ?
C97 C92 C98 120.7(7) . . ?
C93 C92 C98 121.5(7) . . ?
C94 C93 C92 120.2(6) . . ?
C94 C93 H93 119.9 . . ?
C92 C93 H93 119.9 . . ?
C95 C94 C93 120.8(5) . . ?
C95 C94 H94 119.6 . . ?
C93 C94 H94 119.6 . . ?
C94 C95 C96 119.0(6) . . ?
C94 C95 H95 120.5 . . ?
C96 C95 H95 120.5 . . ?
C97 C96 C95 119.9(8) . . ?
C97 C96 H96 120.0 . . ?
C95 C96 H96 120.0 . . ?
C96 C97 C92 122.2(7) . . ?
C96 C97 H97 118.9 . . ?
C92 C97 H97 118.9 . . ?
C92 C98 H98A 109.5 . . ?
C92 C98 H98B 109.5 . . ?
H98A C98 H98B 109.5 . . ?
C92 C98 H98C 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C97B C92B C93B 117.7(8) . . ?
C97B C92B C98B 121.2(9) . . ?
C93B C92B C98B 121.0(9) . . ?
C92B C93B C94B 121.4(10) . . ?
C92B C93B H93B 119.3 . . ?
C94B C93B H93B 119.3 . . ?
C95B C94B C93B 119.5(11) . . ?
C95B C94B H94B 120.3 . . ?
C93B C94B H94B 120.3 . . ?
C96B C95B C94B 119.1(9) . . ?
C96B C95B H95B 120.5 . . ?
C94B C95B H95B 120.5 . . ?
C97B C96B C95B 121.1(10) . . ?
C97B C96B H96B 119.4 . . ?
C95B C96B H96B 119.4 . . ?
C96B C97B C92B 120.8(10) . . ?
C96B C97B H97B 119.6 . . ?
C92B C97B H97B 119.6 . . ?
C92B C98B H98D 109.5 . . ?
C92B C98B H98E 109.5 . . ?
H98D C98B H98E 109.5 . . ?
C92B C98B H98F 109.5 . . ?
H98D C98B H98F 109.5 . . ?
H98E C98B H98F 109.5 . . ?
O1 Ce1 O9 80.94(6) . . ?
O1 Ce1 O4 155.26(6) . . ?
O9 Ce1 O4 88.69(6) . . ?
O1 Ce1 O7 89.92(6) . . ?
O9 Ce1 O7 121.89(6) . . ?
O4 Ce1 O7 76.55(6) . . ?
O1 Ce1 O3 121.73(6) . . ?
O9 Ce1 O3 149.66(6) . . ?
O4 Ce1 O3 77.04(6) . . ?
O7 Ce1 O3 81.02(6) . . ?
O1 Ce1 O6 78.38(6) . . ?
O9 Ce1 O6 78.14(6) . . ?
O4 Ce1 O6 121.51(6) . . ?
O7 Ce1 O6 155.21(6) . . ?
O3 Ce1 O6 86.65(6) . . ?
O1 Ce1 N3 88.87(7) . . ?
O9 Ce1 N3 61.36(6) . . ?
O4 Ce1 N3 66.50(7) . . ?
O7 Ce1 N3 61.21(6) . . ?
O3 Ce1 N3 131.85(6) . . ?
O6 Ce1 N3 139.02(6) . . ?
O1 Ce1 N1 61.33(7) . . ?
O9 Ce1 N1 132.20(6) . . ?
O4 Ce1 N1 137.14(7) . . ?
O7 Ce1 N1 88.25(6) . . ?
O3 Ce1 N1 60.96(6) . . ?
O6 Ce1 N1 66.96(6) . . ?
N3 Ce1 N1 138.12(7) . . ?
O1 Ce1 N2 138.73(6) . . ?
O9 Ce1 N2 83.20(7) . . ?
O4 Ce1 N2 60.84(6) . . ?
O7 Ce1 N2 130.43(6) . . ?
O3 Ce1 N2 66.46(6) . . ?
O6 Ce1 N2 61.12(6) . . ?
N3 Ce1 N2 115.94(7) . . ?
N1 Ce1 N2 105.60(7) . . ?
C6 N1 C15 120.5(2) . . ?
C6 N1 Ce1 118.55(17) . . ?
C15 N1 Ce1 119.13(18) . . ?
C29 N2 C43 120.1(2) . . ?
C29 N2 Ce1 119.11(16) . . ?
C43 N2 Ce1 118.91(18) . . ?
C76 N3 C62 120.5(2) . . ?
C76 N3 Ce1 119.51(16) . . ?
C62 N3 Ce1 118.64(17) . . ?
C1 O1 Ce1 124.39(17) . . ?
C5 O2 C20 120.4(2) . . ?
C16 O3 Ce1 124.78(17) . . ?
C30 O4 Ce1 124.96(16) . . ?
C34 O5 C48 120.0(2) . . ?
C44 O6 Ce1 124.13(16) . . ?
C57 O7 Ce1 123.25(16) . . ?
C61 O8 C75 120.3(2) . . ?
C71 O9 Ce1 125.62(16) . . ?
 
loop_
 _geom_torsion_atom_site_label_1
 _geom_torsion_atom_site_label_2
 _geom_torsion_atom_site_label_3
 _geom_torsion_atom_site_label_4
 _geom_torsion
 _geom_torsion_site_symmetry_1
 _geom_torsion_site_symmetry_2
 _geom_torsion_site_symmetry_3
 _geom_torsion_site_symmetry_4
 _geom_torsion_publ_flag
O1 C1 C2 C3 179.1(2) . . . . ?
C6 C1 C2 C3 0.4(3) . . . . ?
O1 C1 C2 C7 -0.4(4) . . . . ?
C6 C1 C2 C7 -179.1(2) . . . . ?
C1 C2 C3 C4 0.2(4) . . . . ?
C7 C2 C3 C4 179.6(2) . . . . ?
C2 C3 C4 C5 -1.6(4) . . . . ?
C2 C3 C4 C11 -178.9(3) . . . . ?
C3 C4 C5 O2 -178.0(2) . . . . ?
C11 C4 C5 O2 -0.9(4) . . . . ?
C3 C4 C5 C6 2.3(4) . . . . ?
C11 C4 C5 C6 179.4(2) . . . . ?
C4 C5 C6 N1 -179.2(2) . . . . ?
O2 C5 C6 N1 1.0(4) . . . . ?
C4 C5 C6 C1 -1.9(4) . . . . ?
O2 C5 C6 C1 178.4(2) . . . . ?
O1 C1 C6 N1 -0.8(3) . . . . ?
C2 C1 C6 N1 178.0(2) . . . . ?
O1 C1 C6 C5 -178.3(2) . . . . ?
C2 C1 C6 C5 0.5(4) . . . . ?
C3 C2 C7 C8 2.4(4) . . . . ?
C1 C2 C7 C8 -178.2(2) . . . . ?
C3 C2 C7 C10 -117.6(3) . . . . ?
C1 C2 C7 C10 61.8(3) . . . . ?
C3 C2 C7 C9 122.4(3) . . . . ?
C1 C2 C7 C9 -58.2(3) . . . . ?
C5 C4 C11 C14 169.6(3) . . . . ?
C3 C4 C11 C14 -13.4(4) . . . . ?
C5 C4 C11 C12 50.6(4) . . . . ?
C3 C4 C11 C12 -132.4(3) . . . . ?
C5 C4 C11 C13 -71.6(3) . . . . ?
C3 C4 C11 C13 105.5(3) . . . . ?
N1 C15 C16 O3 -2.0(4) . . . . ?
C20 C15 C16 O3 175.3(2) . . . . ?
N1 C15 C16 C17 178.3(2) . . . . ?
C20 C15 C16 C17 -4.3(4) . . . . ?
O3 C16 C17 C18 -176.6(2) . . . . ?
C15 C16 C17 C18 3.0(4) . . . . ?
O3 C16 C17 C21 1.7(4) . . . . ?
C15 C16 C17 C21 -178.8(2) . . . . ?
C16 C17 C18 C19 -0.3(4) . . . . ?
C21 C17 C18 C19 -178.5(3) . . . . ?
C17 C18 C19 C20 -1.4(4) . . . . ?
C17 C18 C19 C25 179.3(3) . . . . ?
C18 C19 C20 O2 -179.0(2) . . . . ?
C25 C19 C20 O2 0.3(4) . . . . ?
C18 C19 C20 C15 0.1(4) . . . . ?
C25 C19 C20 C15 179.3(2) . . . . ?
N1 C15 C20 C19 179.9(2) . . . . ?
C16 C15 C20 C19 2.8(4) . . . . ?
N1 C15 C20 O2 -1.0(4) . . . . ?
C16 C15 C20 O2 -178.1(2) . . . . ?
C18 C17 C21 C24 -3.7(4) . . . . ?
C16 C17 C21 C24 178.1(3) . . . . ?
C18 C17 C21 C22 -124.3(3) . . . . ?
C16 C17 C21 C22 57.6(3) . . . . ?
C18 C17 C21 C23 115.8(3) . . . . ?
C16 C17 C21 C23 -62.4(3) . . . . ?
C20 C19 C25 C26 174.9(3) . . . . ?
C18 C19 C25 C26 -5.9(4) . . . . ?
C20 C19 C25 C28 -66.5(3) . . . . ?
C18 C19 C25 C28 112.7(3) . . . . ?
C20 C19 C25 C27 56.0(4) . . . . ?
C18 C19 C25 C27 -124.8(3) . . . . ?
N2 C29 C30 O4 2.1(4) . . . . ?
C34 C29 C30 O4 -177.1(2) . . . . ?
N2 C29 C30 C31 -178.0(2) . . . . ?
C34 C29 C30 C31 2.7(4) . . . . ?
O4 C30 C31 C32 179.2(3) . . . . ?
C29 C30 C31 C32 -0.6(4) . . . . ?
O4 C30 C31 C35 -1.2(5) . . . . ?
C29 C30 C31 C35 179.0(3) . . . . ?
C30 C31 C32 C33 -0.8(5) . . . . ?
C35 C31 C32 C33 179.6(3) . . . . ?
C31 C32 C33 C34 0.2(5) . . . . ?
C31 C32 C33 C39 177.7(3) . . . . ?
C32 C33 C34 O5 -178.9(2) . . . . ?
C39 C33 C34 O5 3.7(4) . . . . ?
C32 C33 C34 C29 1.9(4) . . . . ?
C39 C33 C34 C29 -175.5(3) . . . . ?
N2 C29 C34 C33 177.4(3) . . . . ?
C30 C29 C34 C33 -3.4(4) . . . . ?
N2 C29 C34 O5 -1.9(4) . . . . ?
C30 C29 C34 O5 177.4(2) . . . . ?
C32 C31 C35 C36 -118.9(3) . . . . ?
C30 C31 C35 C36 61.5(4) . . . . ?
C32 C31 C35 C37 121.2(3) . . . . ?
C30 C31 C35 C37 -58.5(4) . . . . ?
C32 C31 C35 C38 1.1(5) . . . . ?
C30 C31 C35 C38 -178.6(3) . . . . ?
C34 C33 C39 C40 -53.2(4) . . . . ?
C32 C33 C39 C40 129.5(3) . . . . ?
C34 C33 C39 C42 68.2(4) . . . . ?
C32 C33 C39 C42 -109.0(3) . . . . ?
C34 C33 C39 C41 -172.6(3) . . . . ?
C32 C33 C39 C41 10.1(4) . . . . ?
N2 C43 C44 O6 -2.1(4) . . . . ?
C48 C43 C44 O6 174.6(2) . . . . ?
N2 C43 C44 C45 179.3(2) . . . . ?
C48 C43 C44 C45 -3.9(4) . . . . ?
O6 C44 C45 C46 -173.5(3) . . . . ?
C43 C44 C45 C46 5.0(4) . . . . ?
O6 C44 C45 C49 5.9(4) . . . . ?
C43 C44 C45 C49 -175.7(2) . . . . ?
C44 C45 C46 C47 -1.8(4) . . . . ?
C49 C45 C46 C47 178.9(3) . . . . ?
C45 C46 C47 C48 -3.0(4) . . . . ?
C45 C46 C47 C53 174.4(3) . . . . ?
C46 C47 C48 O5 -177.4(2) . . . . ?
C53 C47 C48 O5 5.4(4) . . . . ?
C46 C47 C48 C43 4.2(4) . . . . ?
C53 C47 C48 C43 -173.1(2) . . . . ?
N2 C43 C48 C47 175.7(3) . . . . ?
C44 C43 C48 C47 -0.9(4) . . . . ?
N2 C43 C48 O5 -2.9(4) . . . . ?
C44 C43 C48 O5 -179.4(2) . . . . ?
C46 C45 C49 C50 -123.7(3) . . . . ?
C44 C45 C49 C50 57.1(3) . . . . ?
C46 C45 C49 C51 115.3(3) . . . . ?
C44 C45 C49 C51 -64.0(4) . . . . ?
C46 C45 C49 C52 -4.0(4) . . . . ?
C44 C45 C49 C52 176.8(3) . . . . ?
C48 C47 C53 C55 -57.5(3) . . . . ?
C46 C47 C53 C55 125.5(3) . . . . ?
C48 C47 C53 C54 -177.3(3) . . . . ?
C46 C47 C53 C54 5.6(4) . . . . ?
C48 C47 C53 C56 64.8(3) . . . . ?
C46 C47 C53 C56 -112.3(3) . . . . ?
O7 C57 C58 C59 177.9(3) . . . . ?
C62 C57 C58 C59 -1.9(4) . . . . ?
O7 C57 C58 C63 -2.2(4) . . . . ?
C62 C57 C58 C63 178.0(3) . . . . ?
C57 C58 C59 C60 0.5(5) . . . . ?
C63 C58 C59 C60 -179.4(3) . . . . ?
C58 C59 C60 C61 2.0(5) . . . . ?
C58 C59 C60 C67 -177.9(3) . . . . ?
C59 C60 C61 O8 178.2(2) . . . . ?
C67 C60 C61 O8 -1.9(4) . . . . ?
C59 C60 C61 C62 -2.8(4) . . . . ?
C67 C60 C61 C62 177.1(3) . . . . ?
C60 C61 C62 N3 -176.7(3) . . . . ?
O8 C61 C62 N3 2.4(4) . . . . ?
C60 C61 C62 C57 1.5(4) . . . . ?
O8 C61 C62 C57 -179.5(2) . . . . ?
O7 C57 C62 N3 -0.5(4) . . . . ?
C58 C57 C62 N3 179.3(2) . . . . ?
O7 C57 C62 C61 -178.8(3) . . . . ?
C58 C57 C62 C61 1.0(4) . . . . ?
C59 C58 C63 C64 120.9(3) . . . . ?
C57 C58 C63 C64 -58.9(3) . . . . ?
C59 C58 C63 C65 -117.8(3) . . . . ?
C57 C58 C63 C65 62.4(3) . . . . ?
C59 C58 C63 C66 1.9(4) . . . . ?
C57 C58 C63 C66 -178.0(3) . . . . ?
C61 C60 C67 C69 -60.7(4) . . . . ?
C59 C60 C67 C69 119.2(3) . . . . ?
C61 C60 C67 C70 62.5(4) . . . . ?
C59 C60 C67 C70 -117.6(3) . . . . ?
C61 C60 C67 C68 -179.2(3) . . . . ?
C59 C60 C67 C68 0.8(4) . . . . ?
O9 C71 C72 C73 -171.8(3) . . . . ?
C76 C71 C72 C73 8.3(4) . . . . ?
O9 C71 C72 C77 6.5(4) . . . . ?
C76 C71 C72 C77 -173.4(2) . . . . ?
C71 C72 C73 C74 -1.2(5) . . . . ?
C77 C72 C73 C74 -179.5(3) . . . . ?
C72 C73 C74 C75 -4.9(5) . . . . ?
C72 C73 C74 C81 173.0(3) . . . . ?
C73 C74 C75 O8 -177.8(2) . . . . ?
C81 C74 C75 O8 4.4(5) . . . . ?
C73 C74 C75 C76 3.2(4) . . . . ?
C81 C74 C75 C76 -174.5(3) . . . . ?
C74 C75 C76 N3 -176.8(3) . . . . ?
O8 C75 C76 N3 4.2(4) . . . . ?
C74 C75 C76 C71 4.0(4) . . . . ?
O8 C75 C76 C71 -174.9(2) . . . . ?
O9 C71 C76 N3 -9.2(4) . . . . ?
C72 C71 C76 N3 170.7(2) . . . . ?
O9 C71 C76 C75 170.0(3) . . . . ?
C72 C71 C76 C75 -10.1(4) . . . . ?
C73 C72 C77 C79 -8.7(4) . . . . ?
C71 C72 C77 C79 173.1(3) . . . . ?
C73 C72 C77 C80 112.3(3) . . . . ?
C71 C72 C77 C80 -65.9(3) . . . . ?
C73 C72 C77 C78 -128.3(3) . . . . ?
C71 C72 C77 C78 53.6(4) . . . . ?
C75 C74 C81 C82 -59.6(4) . . . . ?
C73 C74 C81 C82 122.7(3) . . . . ?
C75 C74 C81 C84 62.2(4) . . . . ?
C73 C74 C81 C84 -115.4(3) . . . . ?
C75 C74 C81 C83 -179.7(3) . . . . ?
C73 C74 C81 C83 2.6(4) . . . . ?
C90 C85 C86 C87 1.0(7) . . . . ?
C91 C85 C86 C87 -178.2(4) . . . . ?
C85 C86 C87 C88 -0.7(8) . . . . ?
C86 C87 C88 C89 -0.4(7) . . . . ?
C87 C88 C89 C90 1.2(7) . . . . ?
C88 C89 C90 C85 -0.9(6) . . . . ?
C86 C85 C90 C89 -0.2(6) . . . . ?
C91 C85 C90 C89 178.9(4) . . . . ?
C97 C92 C93 C94 0.2(9) . . . . ?
C98 C92 C93 C94 178.8(6) . . . . ?
C92 C93 C94 C95 -1.2(9) . . . . ?
C93 C94 C95 C96 1.0(11) . . . . ?
C94 C95 C96 C97 0.3(16) . . . . ?
C95 C96 C97 C92 -1.3(16) . . . . ?
C93 C92 C97 C96 1.1(11) . . . . ?
C98 C92 C97 C96 -177.5(9) . . . . ?
C97B C92B C93B C94B 6.2(15) . . . . ?
C98B C92B C93B C94B -175.0(13) . . . . ?
C92B C93B C94B C95B -6.3(17) . . . . ?
C93B C94B C95B C96B 5.1(17) . . . . ?
C94B C95B C96B C97B -4.0(16) . . . . ?
C95B C96B C97B C92B 4.1(17) . . . . ?
C93B C92B C97B C96B -5.1(16) . . . . ?
C98B C92B C97B C96B 176.2(13) . . . . ?
C5 C6 N1 C15 1.5(4) . . . . ?
C1 C6 N1 C15 -176.1(2) . . . . ?
C5 C6 N1 Ce1 166.13(18) . . . . ?
C1 C6 N1 Ce1 -11.4(3) . . . . ?
C20 C15 N1 C6 -1.5(4) . . . . ?
C16 C15 N1 C6 175.8(2) . . . . ?
C20 C15 N1 Ce1 -166.08(18) . . . . ?
C16 C15 N1 Ce1 11.3(3) . . . . ?
C34 C29 N2 C43 3.2(4) . . . . ?
C30 C29 N2 C43 -176.0(2) . . . . ?
C34 C29 N2 Ce1 167.34(19) . . . . ?
C30 C29 N2 Ce1 -11.9(3) . . . . ?
C48 C43 N2 C29 -0.8(4) . . . . ?
C44 C43 N2 C29 176.0(2) . . . . ?
C48 C43 N2 Ce1 -164.94(19) . . . . ?
C44 C43 N2 Ce1 11.9(3) . . . . ?
C75 C76 N3 C62 -1.3(4) . . . . ?
C71 C76 N3 C62 177.9(2) . . . . ?
C75 C76 N3 Ce1 -167.8(2) . . . . ?
C71 C76 N3 Ce1 11.4(3) . . . . ?
C61 C62 N3 C76 -2.1(4) . . . . ?
C57 C62 N3 C76 179.6(2) . . . . ?
C61 C62 N3 Ce1 164.5(2) . . . . ?
C57 C62 N3 Ce1 -13.8(3) . . . . ?
C2 C1 O1 Ce1 -164.33(19) . . . . ?
C6 C1 O1 Ce1 14.3(3) . . . . ?
C4 C5 O2 C20 176.8(2) . . . . ?
C6 C5 O2 C20 -3.5(3) . . . . ?
C19 C20 O2 C5 -177.4(2) . . . . ?
C15 C20 O2 C5 3.5(3) . . . . ?
C17 C16 O3 Ce1 170.36(19) . . . . ?
C15 C16 O3 Ce1 -9.2(3) . . . . ?
C31 C30 O4 Ce1 -169.8(2) . . . . ?
C29 C30 O4 Ce1 10.0(3) . . . . ?
C33 C34 O5 C48 178.9(2) . . . . ?
C29 C34 O5 C48 -1.9(3) . . . . ?
C47 C48 O5 C34 -174.4(2) . . . . ?
C43 C48 O5 C34 4.1(4) . . . . ?
C45 C44 O6 Ce1 168.6(2) . . . . ?
C43 C44 O6 Ce1 -9.8(3) . . . . ?
C58 C57 O7 Ce1 -163.7(2) . . . . ?
C62 C57 O7 Ce1 16.1(3) . . . . ?
C60 C61 O8 C75 179.8(3) . . . . ?
C62 C61 O8 C75 0.7(4) . . . . ?
C74 C75 O8 C61 177.3(3) . . . . ?
C76 C75 O8 C61 -3.8(4) . . . . ?
C72 C71 O9 Ce1 -177.5(2) . . . . ?
C76 C71 O9 Ce1 2.4(3) . . . . ?
 
_refine_diff_density_max    1.365
_refine_diff_density_min   -1.308
_refine_diff_density_rms    0.099



