#------------------------------------------------------------------------------
#$Date: 2021-07-05 19:50:03 +0300 (Mon, 05 Jul 2021) $
#$Revision: 267066 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/96/1559606.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1559606
loop_
_publ_author_name
'Bayer, Uwe'
'Werner, Daniel'
'Berkefeld, Andreas'
'Maichle-Mössmer, Cäcilia'
'Anwander, Reiner'
_publ_section_title
;
 Cerium-quinone redox couples put under scrutiny.
;
_journal_issue                   4
_journal_name_full               'Chemical science'
_journal_page_first              1343
_journal_page_last               1351
_journal_paper_doi               10.1039/d0sc04489j
_journal_volume                  12
_journal_year                    2020
_chemical_formula_sum            'C91 H103 Ce3 N18 O5'
_chemical_formula_weight         1949.27
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-08-10 deposited with the CCDC.	2020-11-23 downloaded from the CCDC.
;
_cell_angle_alpha                102.5253(19)
_cell_angle_beta                 90.9634(18)
_cell_angle_gamma                93.3308(18)
_cell_formula_units_Z            2
_cell_length_a                   12.7863(16)
_cell_length_b                   18.594(2)
_cell_length_c                   18.631(2)
_cell_measurement_reflns_used    7310
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.218
_cell_measurement_theta_min      2.240
_cell_volume                     4314.8(9)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_collection       'APEX3 v2017.3-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution
'XT, VERSION 2014/5,SHELXS-13 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0632
_diffrn_reflns_av_unetI/netI     0.0881
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            44336
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.489
_diffrn_reflns_theta_min         1.403
_diffrn_source                   'ImuS-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.619
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6162
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1147 before and 0.0500 after correction.
The Ratio of minimum to maximum transmission is 0.8267.
The λ/2 correction factor is 0.0000.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.500
_exptl_crystal_description       Block
_exptl_crystal_F_000             1978
_exptl_crystal_size_max          0.312
_exptl_crystal_size_mid          0.221
_exptl_crystal_size_min          0.122
_refine_diff_density_max         1.103
_refine_diff_density_min         -0.817
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.968
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1199
_refine_ls_number_reflns         17755
_refine_ls_number_restraints     273
_refine_ls_restrained_S_all      0.961
_refine_ls_R_factor_all          0.0743
_refine_ls_R_factor_gt           0.0410
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0225P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0671
_refine_ls_wR_factor_ref         0.0759
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12592
_reflns_number_total             17755
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc04489j2.cif
_cod_data_source_block           '[Ce3(bpad)(pasq)(Me2pz)6(thf)]_dwCeAntPyraz'
_cod_depositor_comments
;Adding full bibliography for 1559596--1559611.cif.

 Adding full bibliography for 1559596--1559611.cif.
;
_cod_original_cell_volume        4314.7(9)
_cod_database_code               1559606
_shelx_shelxl_version_number     2014/7
_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.
;
_shelx_estimated_absorpt_t_min   0.632
_shelx_estimated_absorpt_t_max   0.827
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 0.8121(3) 0.3458(2) 0.3698(2) 0.0160(9) Uani 1 1 d . . . . .
C2 C 0.9178(3) 0.3133(2) 0.3538(2) 0.0132(9) Uani 1 1 d . . . . .
C1S C 0.1672(5) 0.6427(4) 0.1285(3) 0.075(2) Uani 1 1 d . . . . .
H1SA H 0.1334 0.6648 0.0916 0.113 Uiso 1 1 calc R U . . .
H1SB H 0.1180 0.6063 0.1427 0.113 Uiso 1 1 calc R U . . .
H1SC H 0.2294 0.6184 0.1077 0.113 Uiso 1 1 calc R U . . .
C3 C 1.0030(3) 0.3573(2) 0.3380(2) 0.0168(9) Uani 1 1 d . . . . .
H3 H 0.9969 0.4087 0.3420 0.020 Uiso 1 1 calc R U . . .
C2S C 0.2000(5) 0.7033(4) 0.1963(4) 0.0557(17) Uani 1 1 d . . . . .
C4 C 1.0956(3) 0.3264(2) 0.3165(2) 0.0251(11) Uani 1 1 d . . . . .
H4 H 1.1541 0.3566 0.3074 0.030 Uiso 1 1 calc R U . . .
C3S C 0.2762(4) 0.6921(4) 0.2454(4) 0.0632(19) Uani 1 1 d . . . . .
H3S H 0.3124 0.6480 0.2352 0.076 Uiso 1 1 calc R U . . .
C5 C 1.1035(3) 0.2514(3) 0.3081(3) 0.0324(12) Uani 1 1 d . . . . .
H5 H 1.1675 0.2301 0.2929 0.039 Uiso 1 1 calc R U . . .
C4S C 0.3006(5) 0.7452(4) 0.3104(4) 0.070(2) Uani 1 1 d . . . . .
H4S H 0.3538 0.7366 0.3432 0.084 Uiso 1 1 calc R U . . .
C6 C 1.0189(3) 0.2071(2) 0.3217(2) 0.0289(12) Uani 1 1 d . . . . .
H6 H 1.0245 0.1554 0.3150 0.035 Uiso 1 1 calc R U . . .
C5S C 0.2495(5) 0.8090(4) 0.3274(4) 0.0627(19) Uani 1 1 d . . . . .
H5S H 0.2648 0.8442 0.3721 0.075 Uiso 1 1 calc R U . . .
C7 C 0.9259(3) 0.2381(2) 0.3452(2) 0.0188(10) Uani 1 1 d . . . . .
C6S C 0.1756(5) 0.8204(4) 0.2780(4) 0.0642(18) Uani 1 1 d . . . . .
H6S H 0.1401 0.8648 0.2879 0.077 Uiso 1 1 calc R U . . .
C8 C 0.8297(3) 0.1889(2) 0.3521(2) 0.0211(10) Uani 1 1 d . . . . .
C7S C 0.1510(5) 0.7673(4) 0.2123(4) 0.0651(19) Uani 1 1 d . . . . .
H7S H 0.0992 0.7766 0.1789 0.078 Uiso 1 1 calc R U . . .
C9 C 0.7492(3) 0.2267(2) 0.4038(2) 0.0221(10) Uani 1 1 d . . . . .
C10 C 0.6783(4) 0.1869(3) 0.4388(2) 0.0376(13) Uani 1 1 d . . . . .
H10 H 0.6834 0.1352 0.4331 0.045 Uiso 1 1 calc R U . . .
C11 C 0.6014(4) 0.2212(3) 0.4815(3) 0.0491(16) Uani 1 1 d . . . . .
H11 H 0.5546 0.1933 0.5056 0.059 Uiso 1 1 calc R U . . .
C12 C 0.5918(4) 0.2961(3) 0.4894(2) 0.0402(14) Uani 1 1 d . . . . .
H12 H 0.5377 0.3196 0.5182 0.048 Uiso 1 1 calc R U . . .
C13 C 0.6607(3) 0.3364(3) 0.4554(2) 0.0274(11) Uani 1 1 d . . . . .
H13 H 0.6544 0.3880 0.4612 0.033 Uiso 1 1 calc R U . . .
C14 C 0.7406(3) 0.3022(2) 0.4119(2) 0.0208(10) Uani 1 1 d . . . . .
C15 C 0.7904(3) 0.5348(2) 0.4527(2) 0.0229(11) Uani 1 1 d . . . . .
C16 C 0.8444(3) 0.5153(2) 0.5100(2) 0.0254(11) Uani 1 1 d . . . . .
H16 H 0.8618 0.5462 0.5569 0.030 Uiso 1 1 calc R U . . .
C17 C 0.8678(3) 0.4438(2) 0.4867(2) 0.0219(10) Uani 1 1 d . . . . .
C18 C 0.9218(3) 0.3938(2) 0.5254(2) 0.0288(11) Uani 1 1 d . . . . .
H18A H 0.8698 0.3597 0.5407 0.043 Uiso 1 1 calc R U . . .
H18B H 0.9605 0.4231 0.5688 0.043 Uiso 1 1 calc R U . . .
H18C H 0.9708 0.3656 0.4922 0.043 Uiso 1 1 calc R U . . .
C19 C 0.7471(4) 0.6070(2) 0.4493(2) 0.0313(12) Uani 1 1 d . . . . .
H19A H 0.8037 0.6413 0.4399 0.047 Uiso 1 1 calc R U . . .
H19B H 0.7155 0.6278 0.4963 0.047 Uiso 1 1 calc R U . . .
H19C H 0.6936 0.5994 0.4096 0.047 Uiso 1 1 calc R U . . .
C25 C 0.6005(3) 0.3495(2) 0.1041(2) 0.0155(9) Uani 1 1 d . . . . .
C26 C 0.6246(3) 0.2793(2) 0.0489(2) 0.0164(9) Uani 1 1 d . . . . .
C27 C 0.7265(3) 0.2720(2) 0.0241(2) 0.0164(9) Uani 1 1 d . . . . .
H27 H 0.7789 0.3106 0.0414 0.020 Uiso 1 1 calc R U . . .
C28 C 0.7518(3) 0.2091(2) -0.0254(2) 0.0203(10) Uani 1 1 d . . . . .
H28 H 0.8218 0.2041 -0.0411 0.024 Uiso 1 1 calc R U . . .
C29 C 0.6759(3) 0.1534(2) -0.0523(2) 0.0237(10) Uani 1 1 d . . . . .
H29 H 0.6928 0.1115 -0.0883 0.028 Uiso 1 1 calc R U . . .
C30 C 0.5755(3) 0.1587(2) -0.0268(2) 0.0241(11) Uani 1 1 d . . . . .
H30 H 0.5239 0.1197 -0.0442 0.029 Uiso 1 1 calc R U . . .
C31 C 0.5493(3) 0.2214(2) 0.0245(2) 0.0202(10) Uani 1 1 d . . . . .
C32 C 0.4397(3) 0.2256(3) 0.0514(2) 0.0248(11) Uani 1 1 d . . . . .
C33 C 0.4096(3) 0.2973(2) 0.0942(2) 0.0216(10) Uani 1 1 d . . . . .
C34 C 0.3047(3) 0.3059(3) 0.1117(2) 0.0294(12) Uani 1 1 d . . . . .
H34 H 0.2543 0.2657 0.0961 0.035 Uiso 1 1 calc R U . . .
C35 C 0.2739(3) 0.3720(3) 0.1513(2) 0.0345(13) Uani 1 1 d . . . . .
H35 H 0.2027 0.3771 0.1642 0.041 Uiso 1 1 calc R U . . .
C36 C 0.3473(3) 0.4317(3) 0.1726(2) 0.0271(11) Uani 1 1 d . . . . .
H36 H 0.3260 0.4778 0.1992 0.032 Uiso 1 1 calc R U . . .
C37 C 0.4505(3) 0.4236(2) 0.1550(2) 0.0211(10) Uani 1 1 d . . . . .
H37 H 0.5002 0.4645 0.1696 0.025 Uiso 1 1 calc R U . . .
C38 C 0.4835(3) 0.3571(2) 0.1163(2) 0.0181(10) Uani 1 1 d . . . . .
C39 C 0.6137(3) 0.4299(2) 0.0070(2) 0.0203(10) Uani 1 1 d . . . . .
C40 C 0.6566(3) 0.4994(2) 0.0091(2) 0.0241(11) Uani 1 1 d . . . . .
H40 H 0.6528 0.5259 -0.0290 0.029 Uiso 1 1 calc R U . . .
C41 C 0.7073(3) 0.5239(2) 0.0782(2) 0.0203(10) Uani 1 1 d . . . . .
C42 C 0.7666(3) 0.5964(2) 0.1074(2) 0.0297(11) Uani 1 1 d . . . . .
H42A H 0.7834 0.6014 0.1598 0.045 Uiso 1 1 calc R U . . .
H42B H 0.7235 0.6366 0.1009 0.045 Uiso 1 1 calc R U . . .
H42C H 0.8315 0.5987 0.0806 0.045 Uiso 1 1 calc R U . . .
C43 C 0.5504(4) 0.3783(2) -0.0524(2) 0.0287(11) Uani 1 1 d . . . . .
H43A H 0.5911 0.3360 -0.0730 0.043 Uiso 1 1 calc R U . . .
H43B H 0.5326 0.4041 -0.0912 0.043 Uiso 1 1 calc R U . . .
H43C H 0.4859 0.3610 -0.0321 0.043 Uiso 1 1 calc R U . . .
C44 C 0.9114(3) 0.6474(2) 0.2966(2) 0.0203(10) Uani 1 1 d . . . . .
C45 C 1.0179(3) 0.6372(2) 0.2985(2) 0.0215(10) Uani 1 1 d . . . . .
H45 H 1.0736 0.6744 0.3075 0.026 Uiso 1 1 calc R U . . .
C46 C 1.0261(3) 0.5611(2) 0.2846(2) 0.0196(10) Uani 1 1 d . . . . .
C47 C 1.1212(3) 0.5179(3) 0.2774(3) 0.0317(12) Uani 1 1 d . . . . .
H47A H 1.1505 0.5182 0.3265 0.048 Uiso 1 1 calc R U . . .
H47B H 1.1735 0.5402 0.2495 0.048 Uiso 1 1 calc R U . . .
H47C H 1.1024 0.4670 0.2516 0.048 Uiso 1 1 calc R U . . .
C48 C 0.8572(4) 0.7170(2) 0.3061(3) 0.0340(12) Uani 1 1 d . . . . .
H48A H 0.7813 0.7061 0.3061 0.051 Uiso 1 1 calc R U . . .
H48B H 0.8742 0.7412 0.2656 0.051 Uiso 1 1 calc R U . . .
H48C H 0.8802 0.7499 0.3529 0.051 Uiso 1 1 calc R U . . .
C49 C 0.5400(3) 0.5985(2) 0.2873(2) 0.0235(11) Uani 1 1 d . . . . .
C50 C 0.4627(3) 0.5813(2) 0.3325(2) 0.0248(11) Uani 1 1 d . . . . .
H50 H 0.4052 0.6097 0.3499 0.030 Uiso 1 1 calc R U . . .
C51 C 0.4861(3) 0.5137(2) 0.3475(2) 0.0253(11) Uani 1 1 d . . . . .
C52 C 0.4290(4) 0.4688(3) 0.3941(3) 0.0395(13) Uani 1 1 d . . . . .
H52A H 0.3758 0.4350 0.3638 0.059 Uiso 1 1 calc R U . . .
H52B H 0.3951 0.5017 0.4340 0.059 Uiso 1 1 calc R U . . .
H52C H 0.4789 0.4402 0.4150 0.059 Uiso 1 1 calc R U . . .
C53 C 0.5581(4) 0.6652(3) 0.2546(3) 0.0358(13) Uani 1 1 d . . . . .
H53A H 0.5762 0.7087 0.2939 0.054 Uiso 1 1 calc R U . . .
H53B H 0.4942 0.6730 0.2283 0.054 Uiso 1 1 calc R U . . .
H53C H 0.6156 0.6574 0.2202 0.054 Uiso 1 1 calc R U . . .
C54 C 0.9558(3) 0.3897(2) 0.1127(2) 0.0199(10) Uani 1 1 d . . . . .
C55 C 1.0131(3) 0.3303(2) 0.0847(2) 0.0212(10) Uani 1 1 d . . . . .
H55 H 1.0662 0.3280 0.0494 0.025 Uiso 1 1 calc R U . . .
C56 C 0.9776(3) 0.2747(2) 0.1184(2) 0.0205(10) Uani 1 1 d . . . . .
C57 C 1.0157(4) 0.1995(2) 0.1130(3) 0.0320(12) Uani 1 1 d . . . . .
H57A H 1.0871 0.2037 0.1341 0.048 Uiso 1 1 calc R U . . .
H57B H 1.0156 0.1736 0.0613 0.048 Uiso 1 1 calc R U . . .
H57C H 0.9694 0.1717 0.1402 0.048 Uiso 1 1 calc R U . . .
C58 C 0.9624(3) 0.4634(2) 0.0935(2) 0.0293(11) Uani 1 1 d . . . . .
H58A H 0.9093 0.4643 0.0552 0.044 Uiso 1 1 calc R U . . .
H58B H 1.0322 0.4729 0.0753 0.044 Uiso 1 1 calc R U . . .
H58C H 0.9499 0.5015 0.1373 0.044 Uiso 1 1 calc R U . . .
C59 C 1.0566(3) -0.0065(2) 0.1802(2) 0.0257(11) Uani 1 1 d . . . . .
C60 C 1.0584(4) -0.0813(3) 0.1485(2) 0.0301(11) Uani 1 1 d . . . . .
H60 H 1.1186 -0.1087 0.1370 0.036 Uiso 1 1 calc R U . . .
C61 C 0.9553(4) -0.1075(2) 0.1369(2) 0.0264(11) Uani 1 1 d . . . . .
C62 C 0.9081(4) -0.1839(3) 0.1037(3) 0.0430(14) Uani 1 1 d . . . . .
H62A H 0.8910 -0.2098 0.1429 0.065 Uiso 1 1 calc R U . . .
H62B H 0.9585 -0.2113 0.0711 0.065 Uiso 1 1 calc R U . . .
H62C H 0.8441 -0.1802 0.0753 0.065 Uiso 1 1 calc R U . . .
C63 C 1.1475(3) 0.0492(3) 0.2029(3) 0.0397(13) Uani 1 1 d . . . . .
H63A H 1.1288 0.0971 0.1942 0.060 Uiso 1 1 calc R U . . .
H63B H 1.2083 0.0329 0.1739 0.060 Uiso 1 1 calc R U . . .
H63C H 1.1645 0.0540 0.2552 0.060 Uiso 1 1 calc R U . . .
C64 C 0.7717(3) 0.0539(2) 0.0623(2) 0.0196(10) Uani 1 1 d . . . . .
C65 C 0.6779(3) 0.0105(2) 0.0568(2) 0.0225(10) Uani 1 1 d . . . . .
H65 H 0.6613 -0.0382 0.0222 0.027 Uiso 1 1 calc R U . . .
C66 C 0.6070(3) 0.0537(2) 0.1008(2) 0.0194(10) Uani 1 1 d . . . . .
C67 C 0.4941(3) 0.0373(2) 0.1124(2) 0.0288(12) Uani 1 1 d . . . . .
H67A H 0.4873 0.0075 0.1497 0.043 Uiso 1 1 calc R U . . .
H67B H 0.4606 0.0099 0.0660 0.043 Uiso 1 1 calc R U . . .
H67C H 0.4602 0.0837 0.1290 0.043 Uiso 1 1 calc R U . . .
C68 C 0.8698(3) 0.0352(2) 0.0227(2) 0.0288(11) Uani 1 1 d . . . . .
H68A H 0.9287 0.0417 0.0583 0.043 Uiso 1 1 calc R U . . .
H68B H 0.8824 0.0678 -0.0115 0.043 Uiso 1 1 calc R U . . .
H68C H 0.8628 -0.0162 -0.0047 0.043 Uiso 1 1 calc R U . . .
C69 C 0.5828(4) -0.1304(2) 0.2002(2) 0.0288(12) Uani 1 1 d . . . . .
C70 C 0.4933(4) -0.1151(3) 0.2401(3) 0.0378(13) Uani 1 1 d . . . . .
H70 H 0.4348 -0.1483 0.2426 0.045 Uiso 1 1 calc R U . . .
C71 C 0.5065(4) -0.0413(3) 0.2757(3) 0.0379(13) Uani 1 1 d . . . . .
C72 C 0.4340(5) 0.0054(3) 0.3252(3) 0.069(2) Uani 1 1 d . . . . .
H72A H 0.4750 0.0443 0.3601 0.104 Uiso 1 1 calc R U . . .
H72B H 0.3927 -0.0254 0.3523 0.104 Uiso 1 1 calc R U . . .
H72C H 0.3868 0.0279 0.2957 0.104 Uiso 1 1 calc R U . . .
C73 C 0.6135(4) -0.1998(2) 0.1521(3) 0.0389(13) Uani 1 1 d . . . . .
H73A H 0.6410 -0.1894 0.1064 0.058 Uiso 1 1 calc R U . . .
H73B H 0.5522 -0.2348 0.1407 0.058 Uiso 1 1 calc R U . . .
H73C H 0.6677 -0.2210 0.1774 0.058 Uiso 1 1 calc R U . . .
C76 C 0.3916(4) 0.2751(3) 0.3081(3) 0.0541(17) Uani 1 1 d . . . . .
H76A H 0.3361 0.2959 0.2826 0.065 Uiso 1 1 calc R U . . .
H76B H 0.3809 0.2882 0.3617 0.065 Uiso 1 1 calc R U . . .
C111 C 0.3901(3) 0.1915(3) 0.2807(3) 0.0440(15) Uani 1 1 d . . . . .
H11A H 0.3509 0.1656 0.3140 0.053 Uiso 1 1 calc R U . . .
H11B H 0.3586 0.1759 0.2304 0.053 Uiso 1 1 calc R U . . .
C6AA C 0.5048(3) 0.1774(2) 0.2816(3) 0.0296(12) Uani 1 1 d . . . . .
H6AA H 0.5303 0.1765 0.3319 0.035 Uiso 1 1 calc R U . . .
H6AB H 0.5184 0.1300 0.2481 0.035 Uiso 1 1 calc R U . . .
C7BA C 0.4987(3) 0.3037(2) 0.2902(2) 0.0260(11) Uani 1 1 d . . . . .
H7BA H 0.4925 0.3369 0.2556 0.031 Uiso 1 1 calc R U . . .
H7BB H 0.5365 0.3313 0.3355 0.031 Uiso 1 1 calc R U . . .
Ce1 Ce 0.75173(2) 0.46087(2) 0.25212(2) 0.01497(6) Uani 1 1 d . . . . .
Ce2 Ce 0.73281(2) 0.24669(2) 0.20095(2) 0.01262(6) Uani 1 1 d . . . . .
Ce3 Ce 0.76728(2) 0.03526(2) 0.21249(2) 0.01756(7) Uani 1 1 d . . . . .
N1 N 0.8289(2) 0.42266(18) 0.41589(17) 0.0176(8) Uani 1 1 d . . . . .
N2 N 0.7799(2) 0.47801(18) 0.39436(18) 0.0179(8) Uani 1 1 d . . . . .
N3 N 0.8633(3) 0.12473(19) 0.38150(19) 0.0303(10) Uani 1 1 d . . . . .
N4 N 0.8450(3) 0.05441(19) 0.3415(2) 0.0292(10) Uani 1 1 d . . . . .
N5 N 0.6405(2) 0.41434(17) 0.07307(17) 0.0146(8) Uani 1 1 d . . . . .
N6 N 0.6969(3) 0.47207(18) 0.11767(18) 0.0186(8) Uani 1 1 d . . . . .
N7 N 0.9292(3) 0.52746(18) 0.27508(18) 0.0199(8) Uani 1 1 d . . . . .
N8 N 0.8582(3) 0.58082(18) 0.28245(19) 0.0205(8) Uani 1 1 d . . . . .
N9 N 0.6063(3) 0.54430(19) 0.27481(19) 0.0206(8) Uani 1 1 d . . . . .
N10 N 0.5734(3) 0.49090(19) 0.31196(18) 0.0207(8) Uani 1 1 d . . . . .
N11 N 0.8865(2) 0.37243(18) 0.16116(18) 0.0190(8) Uani 1 1 d . . . . .
N12 N 0.9000(3) 0.29942(19) 0.16429(18) 0.0192(8) Uani 1 1 d . . . . .
N13 N 0.9561(3) 0.0113(2) 0.1882(2) 0.0272(9) Uani 1 1 d . . . . .
N14 N 0.8928(3) -0.05194(19) 0.16068(19) 0.0248(9) Uani 1 1 d . . . . .
N15 N 0.7613(2) 0.11877(18) 0.11077(17) 0.0170(8) Uani 1 1 d . . . . .
N16 N 0.6581(2) 0.11848(18) 0.13528(17) 0.0164(8) Uani 1 1 d . . . . .
N17 N 0.6467(3) -0.06905(19) 0.21210(19) 0.0237(9) Uani 1 1 d . . . . .
N18 N 0.6003(3) -0.0131(2) 0.2590(2) 0.0308(10) Uani 1 1 d . . . . .
O1 O 0.76303(19) 0.34826(14) 0.30288(13) 0.0145(6) Uani 1 1 d . . . . .
O2 O 0.7828(2) 0.16237(15) 0.28154(14) 0.0175(6) Uani 1 1 d . . . . .
O3 O 0.65215(19) 0.35107(14) 0.16998(13) 0.0141(6) Uani 1 1 d . . . . .
O4 O 0.3780(2) 0.17125(17) 0.03721(17) 0.0358(9) Uani 1 1 d . . . . .
O5 O 0.5542(2) 0.23893(16) 0.25667(15) 0.0242(7) Uani 1 1 d . . . . .
C20 C 0.9000(6) 0.1261(4) 0.4505(4) 0.0229(15) Uani 0.685(8) 1 d . U P A 1
C21 C 0.9106(6) 0.0538(4) 0.4517(4) 0.0302(16) Uani 0.685(8) 1 d . U P A 1
H21 H 0.9390 0.0356 0.4912 0.036 Uiso 0.685(8) 1 calc R U P A 1
C22 C 0.8724(7) 0.0118(4) 0.3850(4) 0.0281(17) Uani 0.685(8) 1 d . U P A 1
C23 C 0.8674(7) -0.0710(4) 0.3556(5) 0.036(2) Uani 0.685(8) 1 d . U P A 1
H14A H 0.8022 -0.0866 0.3266 0.055 Uiso 0.685(8) 1 calc R U P A 1
H14B H 0.8695 -0.0959 0.3968 0.055 Uiso 0.685(8) 1 calc R U P A 1
H14C H 0.9274 -0.0841 0.3244 0.055 Uiso 0.685(8) 1 calc R U P A 1
C24 C 0.9307(6) 0.1948(4) 0.5068(4) 0.0257(18) Uani 0.685(8) 1 d . U P A 1
H13A H 0.9830 0.2250 0.4866 0.038 Uiso 0.685(8) 1 calc R U P A 1
H13B H 0.9604 0.1816 0.5507 0.038 Uiso 0.685(8) 1 calc R U P A 1
H13C H 0.8687 0.2229 0.5200 0.038 Uiso 0.685(8) 1 calc R U P A 1
C15S C 0.6187(11) 0.9914(6) 0.4659(6) 0.070(4) Uani 0.5 1 d . . P B 1
H15A H 0.6361 0.9940 0.4154 0.104 Uiso 0.5 1 calc R U P B 1
H15B H 0.6440 1.0375 0.4996 0.104 Uiso 0.5 1 calc R U P B 1
H15C H 0.5426 0.9844 0.4692 0.104 Uiso 0.5 1 calc R U P B 1
C16S C 0.6687(11) 0.9294(9) 0.4858(8) 0.045(4) Uani 0.5 1 d . . P B 1
C17S C 0.6365(10) 0.8565(7) 0.4463(7) 0.041(3) Uani 0.5 1 d . . P B 1
H17S H 0.5862 0.8505 0.4070 0.049 Uiso 0.5 1 calc R U P B 1
C18S C 0.6767(13) 0.7937(11) 0.4637(8) 0.030(4) Uani 0.5 1 d . . P B 1
H18S H 0.6572 0.7453 0.4364 0.036 Uiso 0.5 1 calc R U P B 1
C19S C 0.7477(18) 0.8070(8) 0.5243(8) 0.051(5) Uani 0.5 1 d . . P B 1
H19S H 0.7713 0.7659 0.5413 0.062 Uiso 0.5 1 calc R U P B 1
C20S C 0.7838(12) 0.8754(7) 0.5593(7) 0.040(4) Uani 0.5 1 d . . P B 1
H20S H 0.8359 0.8824 0.5976 0.048 Uiso 0.5 1 calc R U P B 1
C21S C 0.7434(9) 0.9350(8) 0.5383(6) 0.030(3) Uani 0.5 1 d . . P B 1
H21S H 0.7701 0.9830 0.5625 0.036 Uiso 0.5 1 calc R U P B 1
C20A C 0.9502(14) 0.1242(9) 0.4347(10) 0.026(3) Uani 0.315(8) 1 d . U P A 2
C21A C 0.9750(14) 0.0537(8) 0.4312(8) 0.029(2) Uani 0.315(8) 1 d . U P A 2
H21A H 1.0194 0.0371 0.4648 0.034 Uiso 0.315(8) 1 calc R U P A 2
C22A C 0.9230(14) 0.0098(10) 0.3686(9) 0.028(3) Uani 0.315(8) 1 d . U P A 2
C23A C 0.9228(16) -0.0696(9) 0.3381(11) 0.034(4) Uani 0.315(8) 1 d . U P A 2
H23A H 0.9729 -0.0789 0.2984 0.051 Uiso 0.315(8) 1 calc R U P A 2
H23B H 0.8525 -0.0884 0.3185 0.051 Uiso 0.315(8) 1 calc R U P A 2
H23C H 0.9430 -0.0948 0.3768 0.051 Uiso 0.315(8) 1 calc R U P A 2
C24A C 0.9851(15) 0.1930(10) 0.4908(10) 0.031(4) Uani 0.315(8) 1 d . U P A 2
H24A H 0.9535 0.2356 0.4781 0.046 Uiso 0.315(8) 1 calc R U P A 2
H24B H 0.9628 0.1879 0.5396 0.046 Uiso 0.315(8) 1 calc R U P A 2
H24C H 1.0616 0.2004 0.4911 0.046 Uiso 0.315(8) 1 calc R U P A 2
C8S C 0.814(2) 0.9290(16) 0.5948(13) 0.072(6) Uani 0.25 1 d . U P C 2
H8S1 H 0.8411 0.8949 0.6231 0.108 Uiso 0.25 1 calc R U P C 2
H8S2 H 0.8729 0.9512 0.5720 0.108 Uiso 0.25 1 calc R U P C 2
H8S3 H 0.7790 0.9680 0.6277 0.108 Uiso 0.25 1 calc R U P C 2
C9S C 0.7437(15) 0.8907(12) 0.5403(9) 0.062(3) Uani 0.5 1 d D U P C 2
H9S H 0.780(4) 0.9167(19) 0.5849(18) 0.074 Uiso 0.25 1 d D U P D 2
C10S C 0.721(2) 0.8168(10) 0.5046(11) 0.065(4) Uani 0.5 1 d D U P C 2
H10S H 0.7453 0.7783 0.5255 0.078 Uiso 0.5 1 calc R U P C 2
C11S C 0.666(2) 0.8008(16) 0.4420(12) 0.065(4) Uani 0.5 1 d . U P C 2
H11S H 0.6500 0.7501 0.4207 0.078 Uiso 0.5 1 calc R U P C 2
C12S C 0.6326(15) 0.8492(9) 0.4064(8) 0.069(4) Uani 0.5 1 d . U P C 2
H12S H 0.5941 0.8352 0.3610 0.083 Uiso 0.5 1 calc R U P C 2
C13S C 0.6580(13) 0.9231(8) 0.4411(8) 0.069(3) Uani 0.5 1 d . U P C 2
H13S H 0.6353 0.9607 0.4183 0.083 Uiso 0.5 1 calc R U P C 2
C14S C 0.715(2) 0.9438(10) 0.5071(12) 0.062(3) Uani 0.5 1 d D U P C 2
H14S H 0.730(13) 0.9961(15) 0.523(12) 0.075 Uiso 0.25 1 d D U P E 2
C22S C 0.754(2) 1.0218(11) 0.5464(11) 0.047(5) Uani 0.25 1 d . U P C 2
H22A H 0.7301 1.0573 0.5188 0.070 Uiso 0.25 1 calc R U P C 2
H22B H 0.7270 1.0330 0.5961 0.070 Uiso 0.25 1 calc R U P C 2
H22C H 0.8311 1.0251 0.5493 0.070 Uiso 0.25 1 calc R U P C 2
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'
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 N1 109.5(3) . . ?
O1 C1 C2 108.2(3) . . ?
N1 C1 C2 109.1(3) . . ?
O1 C1 C14 109.3(3) . . ?
N1 C1 C14 107.3(3) . . ?
C2 C1 C14 113.4(4) . . ?
C7 C2 C3 119.6(4) . . ?
C7 C2 C1 119.7(4) . . ?
C3 C2 C1 120.1(4) . . ?
C2S C1S H1SA 109.5 . . ?
C2S C1S H1SB 109.5 . . ?
H1SA C1S H1SB 109.5 . . ?
C2S C1S H1SC 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
C4 C3 C2 120.1(4) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C7S C2S C3S 118.0(7) . . ?
C7S C2S C1S 121.3(6) . . ?
C3S C2S C1S 120.6(6) . . ?
C3 C4 C5 120.0(4) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C2S C3S C4S 120.7(7) . . ?
C2S C3S H3S 119.6 . . ?
C4S C3S H3S 119.6 . . ?
C4 C5 C6 120.3(4) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C5S C4S C3S 121.3(7) . . ?
C5S C4S H4S 119.3 . . ?
C3S C4S H4S 119.3 . . ?
C5 C6 C7 120.1(4) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
C6S C5S C4S 117.7(7) . . ?
C6S C5S H5S 121.1 . . ?
C4S C5S H5S 121.1 . . ?
C2 C7 C6 119.7(4) . . ?
C2 C7 C8 119.7(4) . . ?
C6 C7 C8 120.1(4) . . ?
C5S C6S C7S 121.2(7) . . ?
C5S C6S H6S 119.4 . . ?
C7S C6S H6S 119.4 . . ?
O2 C8 N3 108.9(3) . . ?
O2 C8 C7 108.6(3) . . ?
N3 C8 C7 108.6(3) . . ?
O2 C8 C9 109.4(3) . . ?
N3 C8 C9 107.3(3) . . ?
C7 C8 C9 114.1(3) . . ?
C2S C7S C6S 121.1(7) . . ?
C2S C7S H7S 119.5 . . ?
C6S C7S H7S 119.5 . . ?
C14 C9 C10 119.1(4) . . ?
C14 C9 C8 119.0(4) . . ?
C10 C9 C8 121.7(4) . . ?
C11 C10 C9 121.0(5) . . ?
C11 C10 H10 119.5 . . ?
C9 C10 H10 119.5 . . ?
C10 C11 C12 120.2(5) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C13 C12 C11 119.7(5) . . ?
C13 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
C12 C13 C14 120.8(5) . . ?
C12 C13 H13 119.6 . . ?
C14 C13 H13 119.6 . . ?
C9 C14 C13 119.1(4) . . ?
C9 C14 C1 120.0(4) . . ?
C13 C14 C1 120.7(4) . . ?
N2 C15 C16 110.8(4) . . ?
N2 C15 C19 120.1(4) . . ?
C16 C15 C19 129.1(4) . . ?
C17 C16 C15 107.2(4) . . ?
C17 C16 H16 126.4 . . ?
C15 C16 H16 126.4 . . ?
C16 C17 N1 105.6(4) . . ?
C16 C17 C18 130.8(4) . . ?
N1 C17 C18 123.6(4) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C15 C19 H19A 109.5 . . ?
C15 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C15 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O3 C25 N5 109.8(3) . . ?
O3 C25 C26 109.1(3) . . ?
N5 C25 C26 107.4(3) . . ?
O3 C25 C38 109.9(3) . . ?
N5 C25 C38 107.2(3) . . ?
C26 C25 C38 113.4(3) . . ?
C27 C26 C31 119.1(4) . . ?
C27 C26 C25 118.5(3) . . ?
C31 C26 C25 122.4(4) . . ?
C28 C27 C26 120.4(4) . . ?
C28 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?
C29 C28 C27 120.4(4) . . ?
C29 C28 H28 119.8 . . ?
C27 C28 H28 119.8 . . ?
C30 C29 C28 120.0(4) . . ?
C30 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
C29 C30 C31 120.3(4) . . ?
C29 C30 H30 119.9 . . ?
C31 C30 H30 119.9 . . ?
C26 C31 C30 119.8(4) . . ?
C26 C31 C32 121.0(4) . . ?
C30 C31 C32 119.1(4) . . ?
O4 C32 C33 122.0(4) . . ?
O4 C32 C31 120.5(4) . . ?
C33 C32 C31 117.5(4) . . ?
C34 C33 C38 119.7(4) . . ?
C34 C33 C32 118.9(4) . . ?
C38 C33 C32 121.4(4) . . ?
C35 C34 C33 120.4(4) . . ?
C35 C34 H34 119.8 . . ?
C33 C34 H34 119.8 . . ?
C34 C35 C36 119.9(4) . . ?
C34 C35 H35 120.1 . . ?
C36 C35 H35 120.1 . . ?
C37 C36 C35 119.8(4) . . ?
C37 C36 H36 120.1 . . ?
C35 C36 H36 120.1 . . ?
C36 C37 C38 121.2(4) . . ?
C36 C37 H37 119.4 . . ?
C38 C37 H37 119.4 . . ?
C37 C38 C33 119.0(4) . . ?
C37 C38 C25 118.8(3) . . ?
C33 C38 C25 122.1(4) . . ?
N5 C39 C40 105.8(3) . . ?
N5 C39 C43 124.3(4) . . ?
C40 C39 C43 129.8(4) . . ?
C39 C40 C41 106.8(4) . . ?
C39 C40 H40 126.6 . . ?
C41 C40 H40 126.6 . . ?
N6 C41 C40 110.4(4) . . ?
N6 C41 C42 121.9(4) . . ?
C40 C41 C42 127.7(4) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C39 C43 H43A 109.5 . . ?
C39 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C39 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N8 C44 C45 108.9(4) . . ?
N8 C44 C48 121.9(4) . . ?
C45 C44 C48 129.2(4) . . ?
C44 C45 C46 105.7(4) . . ?
C44 C45 H45 127.2 . . ?
C46 C45 H45 127.2 . . ?
N7 C46 C45 108.9(4) . . ?
N7 C46 C47 121.4(4) . . ?
C45 C46 C47 129.7(4) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C44 C48 H48A 109.5 . . ?
C44 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C44 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N9 C49 C50 109.1(4) . . ?
N9 C49 C53 120.4(4) . . ?
C50 C49 C53 130.4(4) . . ?
C49 C50 C51 105.8(4) . . ?
C49 C50 H50 127.1 . . ?
C51 C50 H50 127.1 . . ?
N10 C51 C50 109.1(4) . . ?
N10 C51 C52 121.7(4) . . ?
C50 C51 C52 129.2(4) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C49 C53 H53A 109.5 . . ?
C49 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C49 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
N11 C54 C55 110.5(4) . . ?
N11 C54 C58 122.0(4) . . ?
C55 C54 C58 127.5(4) . . ?
C54 C55 C56 105.9(4) . . ?
C54 C55 H55 127.1 . . ?
C56 C55 H55 127.1 . . ?
N12 C56 C55 109.0(4) . . ?
N12 C56 C57 121.1(4) . . ?
C55 C56 C57 129.8(4) . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C54 C58 H58A 109.5 . . ?
C54 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C54 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
N13 C59 C60 108.9(4) . . ?
N13 C59 C63 122.6(4) . . ?
C60 C59 C63 128.5(4) . . ?
C61 C60 C59 106.1(4) . . ?
C61 C60 H60 127.0 . . ?
C59 C60 H60 127.0 . . ?
N14 C61 C60 109.3(4) . . ?
N14 C61 C62 120.1(4) . . ?
C60 C61 C62 130.6(4) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C59 C63 H63A 109.5 . . ?
C59 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C59 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
N15 C64 C65 109.4(4) . . ?
N15 C64 C68 123.2(4) . . ?
C65 C64 C68 127.5(4) . . ?
N15 C64 Ce3 68.1(2) . . ?
C65 C64 Ce3 81.8(2) . . ?
C68 C64 Ce3 116.1(3) . . ?
C64 C65 C66 106.1(4) . . ?
C64 C65 Ce3 71.0(2) . . ?
C66 C65 Ce3 74.6(2) . . ?
C64 C65 H65 126.6 . . ?
C66 C65 H65 126.6 . . ?
Ce3 C65 H65 126.6 . . ?
N16 C66 C65 108.7(4) . . ?
N16 C66 C67 121.6(4) . . ?
C65 C66 C67 129.7(4) . . ?
N16 C66 Ce3 66.9(2) . . ?
C65 C66 Ce3 78.5(2) . . ?
C67 C66 Ce3 119.7(3) . . ?
C66 C67 H67A 109.5 . . ?
C66 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C66 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C64 C68 H68A 109.5 . . ?
C64 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C64 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
N17 C69 C70 108.4(4) . . ?
N17 C69 C73 121.0(4) . . ?
C70 C69 C73 130.5(4) . . ?
C69 C70 C71 105.9(4) . . ?
C69 C70 H70 127.1 . . ?
C71 C70 H70 127.1 . . ?
N18 C71 C70 109.3(4) . . ?
N18 C71 C72 121.2(5) . . ?
C70 C71 C72 129.5(5) . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C69 C73 H73A 109.5 . . ?
C69 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C69 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C7BA C76 C111 105.2(4) . . ?
C7BA C76 H76A 110.7 . . ?
C111 C76 H76A 110.7 . . ?
C7BA C76 H76B 110.7 . . ?
C111 C76 H76B 110.7 . . ?
H76A C76 H76B 108.8 . . ?
C6AA C111 C76 102.3(4) . . ?
C6AA C111 H11A 111.3 . . ?
C76 C111 H11A 111.3 . . ?
C6AA C111 H11B 111.3 . . ?
C76 C111 H11B 111.3 . . ?
H11A C111 H11B 109.2 . . ?
O5 C6AA C111 103.6(4) . . ?
O5 C6AA H6AA 111.0 . . ?
C111 C6AA H6AA 111.0 . . ?
O5 C6AA H6AB 111.0 . . ?
C111 C6AA H6AB 111.0 . . ?
H6AA C6AA H6AB 109.0 . . ?
O5 C7BA C76 106.3(3) . . ?
O5 C7BA H7BA 110.5 . . ?
C76 C7BA H7BA 110.5 . . ?
O5 C7BA H7BB 110.5 . . ?
C76 C7BA H7BB 110.5 . . ?
H7BA C7BA H7BB 108.7 . . ?
N9 Ce1 O1 124.14(10) . . ?
N9 Ce1 N8 81.63(11) . . ?
O1 Ce1 N8 130.33(10) . . ?
N9 Ce1 N7 113.28(11) . . ?
O1 Ce1 N7 105.74(10) . . ?
N8 Ce1 N7 31.81(10) . . ?
N9 Ce1 O3 98.16(9) . . ?
O1 Ce1 O3 69.03(8) . . ?
N8 Ce1 O3 156.43(10) . . ?
N7 Ce1 O3 142.67(9) . . ?
N9 Ce1 N10 31.48(11) . . ?
O1 Ce1 N10 92.67(10) . . ?
N8 Ce1 N10 104.23(11) . . ?
N7 Ce1 N10 131.39(10) . . ?
O3 Ce1 N10 85.87(9) . . ?
N9 Ce1 N2 89.07(11) . . ?
O1 Ce1 N2 61.97(9) . . ?
N8 Ce1 N2 79.02(11) . . ?
N7 Ce1 N2 77.36(10) . . ?
O3 Ce1 N2 124.53(9) . . ?
N10 Ce1 N2 72.52(10) . . ?
N9 Ce1 N6 77.61(11) . . ?
O1 Ce1 N6 129.18(9) . . ?
N8 Ce1 N6 95.05(11) . . ?
N7 Ce1 N6 104.22(10) . . ?
O3 Ce1 N6 62.21(9) . . ?
N10 Ce1 N6 97.19(10) . . ?
N2 Ce1 N6 166.14(10) . . ?
N9 Ce1 N11 153.13(11) . . ?
O1 Ce1 N11 74.46(9) . . ?
N8 Ce1 N11 101.02(10) . . ?
N7 Ce1 N11 74.18(10) . . ?
O3 Ce1 N11 68.80(9) . . ?
N10 Ce1 N11 154.25(10) . . ?
N2 Ce1 N11 117.76(10) . . ?
N6 Ce1 N11 75.52(10) . . ?
N9 Ce1 Ce2 127.78(8) . . ?
O1 Ce1 Ce2 36.14(6) . . ?
N8 Ce1 Ce2 150.56(8) . . ?
N7 Ce1 Ce2 118.78(8) . . ?
O3 Ce1 Ce2 37.41(6) . . ?
N10 Ce1 Ce2 102.68(8) . . ?
N2 Ce1 Ce2 98.06(7) . . ?
N6 Ce1 Ce2 93.20(7) . . ?
N11 Ce1 Ce2 54.10(7) . . ?
O1 Ce2 O3 72.68(8) . . ?
O1 Ce2 N12 80.82(10) . . ?
O3 Ce2 N12 86.85(10) . . ?
O1 Ce2 O2 89.01(9) . . ?
O3 Ce2 O2 156.27(8) . . ?
N12 Ce2 O2 105.40(10) . . ?
O1 Ce2 O5 82.65(9) . . ?
O3 Ce2 O5 78.09(9) . . ?
N12 Ce2 O5 160.34(10) . . ?
O2 Ce2 O5 84.83(9) . . ?
O1 Ce2 N16 155.21(10) . . ?
O3 Ce2 N16 116.76(9) . . ?
N12 Ce2 N16 121.07(11) . . ?
O2 Ce2 N16 74.63(9) . . ?
O5 Ce2 N16 77.51(10) . . ?
O1 Ce2 N15 158.65(9) . . ?
O3 Ce2 N15 126.63(9) . . ?
N12 Ce2 N15 90.53(10) . . ?
O2 Ce2 N15 74.42(9) . . ?
O5 Ce2 N15 108.57(9) . . ?
N16 Ce2 N15 31.27(9) . . ?
O1 Ce2 Ce1 38.09(6) . . ?
O3 Ce2 Ce1 39.43(6) . . ?
N12 Ce2 Ce1 67.81(8) . . ?
O2 Ce2 Ce1 126.59(6) . . ?
O5 Ce2 Ce1 92.57(6) . . ?
N16 Ce2 Ce1 156.17(7) . . ?
N15 Ce2 Ce1 152.31(7) . . ?
O1 Ce2 Ce3 123.48(6) . . ?
O3 Ce2 Ce3 158.26(6) . . ?
N12 Ce2 Ce3 108.91(8) . . ?
O2 Ce2 Ce3 34.48(6) . . ?
O5 Ce2 Ce3 89.11(7) . . ?
N16 Ce2 Ce3 42.35(7) . . ?
N15 Ce2 Ce3 41.56(7) . . ?
Ce1 Ce2 Ce3 160.729(9) . . ?
N17 Ce3 N14 87.24(12) . . ?
N17 Ce3 O2 134.40(10) . . ?
N14 Ce3 O2 133.65(10) . . ?
N17 Ce3 N18 32.45(11) . . ?
N14 Ce3 N18 118.28(12) . . ?
O2 Ce3 N18 102.11(11) . . ?
N17 Ce3 N13 117.87(12) . . ?
N14 Ce3 N13 32.55(11) . . ?
O2 Ce3 N13 101.15(10) . . ?
N18 Ce3 N13 144.52(12) . . ?
N17 Ce3 N4 99.68(12) . . ?
N14 Ce3 N4 93.48(12) . . ?
O2 Ce3 N4 64.66(10) . . ?
N18 Ce3 N4 88.09(12) . . ?
N13 Ce3 N4 78.13(12) . . ?
N17 Ce3 N15 123.59(11) . . ?
N14 Ce3 N15 101.10(11) . . ?
O2 Ce3 N15 74.48(9) . . ?
N18 Ce3 N15 120.27(11) . . ?
N13 Ce3 N15 91.63(11) . . ?
N4 Ce3 N15 134.57(10) . . ?
N17 Ce3 N16 103.08(11) . . ?
N14 Ce3 N16 125.00(11) . . ?
O2 Ce3 N16 72.18(9) . . ?
N18 Ce3 N16 91.17(11) . . ?
N13 Ce3 N16 121.45(11) . . ?
N4 Ce3 N16 135.60(10) . . ?
N15 Ce3 N16 29.84(9) . . ?
N17 Ce3 C64 106.28(11) . . ?
N14 Ce3 C64 78.71(12) . . ?
O2 Ce3 C64 101.77(10) . . ?
N18 Ce3 C64 119.04(12) . . ?
N13 Ce3 C64 81.48(12) . . ?
N4 Ce3 C64 152.38(12) . . ?
N15 Ce3 C64 27.75(10) . . ?
N16 Ce3 C64 46.39(11) . . ?
N17 Ce3 C66 78.90(12) . . ?
N14 Ce3 C66 112.03(11) . . ?
O2 Ce3 C66 97.74(10) . . ?
N18 Ce3 C66 77.01(12) . . ?
N13 Ce3 C66 125.57(12) . . ?
N4 Ce3 C66 154.25(12) . . ?
N15 Ce3 C66 46.03(10) . . ?
N16 Ce3 C66 27.06(10) . . ?
C64 Ce3 C66 44.68(12) . . ?
N17 Ce3 C65 80.43(11) . . ?
N14 Ce3 C65 85.36(12) . . ?
O2 Ce3 C65 116.09(10) . . ?
N18 Ce3 C65 92.60(12) . . ?
N13 Ce3 C65 100.77(12) . . ?
N4 Ce3 C65 178.83(12) . . ?
N15 Ce3 C65 45.68(10) . . ?
N16 Ce3 C65 45.36(10) . . ?
C64 Ce3 C65 27.14(11) . . ?
C66 Ce3 C65 26.92(11) . . ?
N17 Ce3 Ce2 133.95(9) . . ?
N14 Ce3 Ce2 132.25(9) . . ?
O2 Ce3 Ce2 35.57(6) . . ?
N18 Ce3 Ce2 107.81(9) . . ?
N13 Ce3 Ce2 106.73(8) . . ?
N4 Ce3 Ce2 100.07(8) . . ?
N15 Ce3 Ce2 40.54(7) . . ?
N16 Ce3 Ce2 38.74(6) . . ?
C64 Ce3 Ce2 68.28(8) . . ?
C66 Ce3 Ce2 65.74(8) . . ?
C65 Ce3 Ce2 80.62(8) . . ?
N2 N1 C17 111.9(3) . . ?
N2 N1 C1 118.4(3) . . ?
C17 N1 C1 127.9(4) . . ?
C15 N2 N1 104.5(3) . . ?
C15 N2 Ce1 136.6(3) . . ?
N1 N2 Ce1 115.0(2) . . ?
C20 N3 N4 111.8(4) . . ?
N4 N3 C20A 107.4(7) . . ?
C20 N3 C8 127.0(4) . . ?
N4 N3 C8 120.6(3) . . ?
C20A N3 C8 127.6(7) . . ?
C22 N4 N3 105.5(4) . . ?
N3 N4 C22A 106.2(7) . . ?
C22 N4 Ce3 135.9(4) . . ?
N3 N4 Ce3 118.6(3) . . ?
C22A N4 Ce3 127.5(7) . . ?
N6 N5 C39 111.9(3) . . ?
N6 N5 C25 119.5(3) . . ?
C39 N5 C25 127.7(3) . . ?
C41 N6 N5 105.1(3) . . ?
C41 N6 Ce1 136.0(3) . . ?
N5 N6 Ce1 118.8(2) . . ?
C46 N7 N8 108.2(3) . . ?
C46 N7 Ce1 177.3(3) . . ?
N8 N7 Ce1 73.63(19) . . ?
C44 N8 N7 108.3(3) . . ?
C44 N8 Ce1 176.6(3) . . ?
N7 N8 Ce1 74.6(2) . . ?
C49 N9 N10 108.8(3) . . ?
C49 N9 Ce1 170.4(3) . . ?
N10 N9 Ce1 79.0(2) . . ?
C51 N10 N9 107.2(3) . . ?
C51 N10 Ce1 173.5(3) . . ?
N9 N10 Ce1 69.53(19) . . ?
C54 N11 N12 106.6(3) . . ?
C54 N11 Ce1 130.2(3) . . ?
N12 N11 Ce1 122.9(2) . . ?
C56 N12 N11 108.0(3) . . ?
C56 N12 Ce2 136.1(3) . . ?
N11 N12 Ce2 107.9(2) . . ?
C59 N13 N14 107.8(3) . . ?
C59 N13 Ce3 173.9(3) . . ?
N14 N13 Ce3 69.7(2) . . ?
C61 N14 N13 108.0(3) . . ?
C61 N14 Ce3 171.5(3) . . ?
N13 N14 Ce3 77.7(2) . . ?
C64 N15 N16 107.6(3) . . ?
C64 N15 Ce2 176.9(3) . . ?
N16 N15 Ce2 70.75(18) . . ?
C64 N15 Ce3 84.1(2) . . ?
N16 N15 Ce3 77.01(19) . . ?
Ce2 N15 Ce3 97.90(10) . . ?
C66 N16 N15 108.0(3) . . ?
C66 N16 Ce2 173.2(3) . . ?
N15 N16 Ce2 77.98(18) . . ?
C66 N16 Ce3 86.0(2) . . ?
N15 N16 Ce3 73.15(19) . . ?
Ce2 N16 Ce3 98.91(10) . . ?
C69 N17 N18 109.4(4) . . ?
C69 N17 Ce3 170.6(3) . . ?
N18 N17 Ce3 77.9(2) . . ?
C71 N18 N17 106.9(4) . . ?
C71 N18 Ce3 173.3(3) . . ?
N17 N18 Ce3 69.6(2) . . ?
C1 O1 Ce2 125.7(2) . . ?
C1 O1 Ce1 125.2(2) . . ?
Ce2 O1 Ce1 105.76(9) . . ?
C8 O2 Ce3 127.0(2) . . ?
C8 O2 Ce2 122.2(2) . . ?
Ce3 O2 Ce2 109.95(9) . . ?
C25 O3 Ce2 124.5(2) . . ?
C25 O3 Ce1 127.0(2) . . ?
Ce2 O3 Ce1 103.16(9) . . ?
C6AA O5 C7BA 106.4(3) . . ?
C6AA O5 Ce2 127.7(2) . . ?
C7BA O5 Ce2 123.4(2) . . ?
N3 C20 C21 104.6(6) . . ?
N3 C20 C24 124.6(6) . . ?
C21 C20 C24 130.5(7) . . ?
C20 C21 C22 107.5(7) . . ?
C20 C21 H21 126.2 . . ?
C22 C21 H21 126.2 . . ?
N4 C22 C21 110.4(7) . . ?
N4 C22 C23 119.1(6) . . ?
C21 C22 C23 130.2(7) . . ?
C22 C23 H14A 109.5 . . ?
C22 C23 H14B 109.5 . . ?
H14A C23 H14B 109.5 . . ?
C22 C23 H14C 109.5 . . ?
H14A C23 H14C 109.5 . . ?
H14B C23 H14C 109.5 . . ?
C20 C24 H13A 109.5 . . ?
C20 C24 H13B 109.5 . . ?
H13A C24 H13B 109.5 . . ?
C20 C24 H13C 109.5 . . ?
H13A C24 H13C 109.5 . . ?
H13B C24 H13C 109.5 . . ?
C16S C15S H15A 109.5 . . ?
C16S C15S H15B 109.5 . . ?
H15A C15S H15B 109.5 . . ?
C16S C15S H15C 109.5 . . ?
H15A C15S H15C 109.5 . . ?
H15B C15S H15C 109.5 . . ?
C21S C16S C17S 116.5(12) . . ?
C21S C16S C15S 125.4(16) . . ?
C17S C16S C15S 118.1(12) . . ?
C18S C17S C16S 122.1(12) . . ?
C18S C17S H17S 119.0 . . ?
C16S C17S H17S 119.0 . . ?
C17S C18S C19S 115.7(16) . . ?
C17S C18S H18S 122.2 . . ?
C19S C18S H18S 122.2 . . ?
C20S C19S C18S 122.9(13) . . ?
C20S C19S H19S 118.5 . . ?
C18S C19S H19S 118.5 . . ?
C19S C20S C21S 118.4(14) . . ?
C19S C20S H20S 120.8 . . ?
C21S C20S H20S 120.8 . . ?
C16S C21S C20S 124.1(15) . . ?
C16S C21S H21S 118.0 . . ?
C20S C21S H21S 118.0 . . ?
C21A C20A N3 109.3(13) . . ?
C21A C20A C24A 129.1(16) . . ?
N3 C20A C24A 120.6(13) . . ?
C20A C21A C22A 107.3(15) . . ?
C20A C21A H21A 126.4 . . ?
C22A C21A H21A 126.4 . . ?
C21A C22A C23A 130.6(17) . . ?
C21A C22A N4 108.4(13) . . ?
C23A C22A N4 120.1(14) . . ?
C22A C23A H23A 109.5 . . ?
C22A C23A H23B 109.5 . . ?
H23A C23A H23B 109.5 . . ?
C22A C23A H23C 109.5 . . ?
H23A C23A H23C 109.5 . . ?
H23B C23A H23C 109.5 . . ?
C20A C24A H24A 109.5 . . ?
C20A C24A H24B 109.5 . . ?
H24A C24A H24B 109.5 . . ?
C20A C24A H24C 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
C9S C8S H8S1 109.5 . . ?
C9S C8S H8S2 109.5 . . ?
H8S1 C8S H8S2 109.5 . . ?
C9S C8S H8S3 109.5 . . ?
H8S1 C8S H8S3 109.5 . . ?
H8S2 C8S H8S3 109.5 . . ?
C9S C8S H9S 25(6) . . ?
H8S1 C8S H9S 102.9 . . ?
H8S2 C8S H9S 132.8 . . ?
H8S3 C8S H9S 90.3 . . ?
C14S C9S C8S 102(2) . . ?
C14S C9S C10S 118.8(15) . . ?
C8S C9S C10S 136(2) . . ?
C14S C9S H9S 105(3) . . ?
C8S C9S H9S 13(4) . . ?
C10S C9S H9S 137(3) . . ?
C11S C10S C9S 120(2) . . ?
C11S C10S H10S 120.1 . . ?
C9S C10S H10S 120.1 . . ?
C12S C11S C10S 125(3) . . ?
C12S C11S H11S 117.3 . . ?
C10S C11S H11S 117.3 . . ?
C11S C12S C13S 114.6(19) . . ?
C11S C12S H12S 122.7 . . ?
C13S C12S H12S 122.7 . . ?
C14S C13S C12S 122.9(16) . . ?
C14S C13S H13S 118.5 . . ?
C12S C13S H13S 118.5 . . ?
C9S C14S C13S 118.2(17) . . ?
C9S C14S C22S 114(2) . . ?
C13S C14S C22S 127.3(19) . . ?
C9S C14S H14S 128(10) . . ?
C13S C14S H14S 114(10) . . ?
C22S C14S H14S 14(10) . . ?
C14S C22S H14S 21(10) . . ?
C14S C22S H22A 109.5 . . ?
H14S C22S H22A 88.7 . . ?
C14S C22S H22B 109.5 . . ?
H14S C22S H22B 117.5 . . ?
H22A C22S H22B 109.5 . . ?
C14S C22S H22C 109.5 . . ?
H14S C22S H22C 119.7 . . ?
H22A C22S H22C 109.5 . . ?
H22B C22S H22C 109.5 . . ?
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 1.398(4) . ?
C1 N1 1.500(5) . ?
C1 C2 1.520(5) . ?
C1 C14 1.525(6) . ?
C2 C7 1.384(5) . ?
C2 C3 1.399(5) . ?
C1S C2S 1.533(8) . ?
C1S H1SA 0.9800 . ?
C1S H1SB 0.9800 . ?
C1S H1SC 0.9800 . ?
C3 C4 1.374(5) . ?
C3 H3 0.9500 . ?
C2S C7S 1.356(8) . ?
C2S C3S 1.380(8) . ?
C4 C5 1.378(6) . ?
C4 H4 0.9500 . ?
C3S C4S 1.404(9) . ?
C3S H3S 0.9500 . ?
C5 C6 1.382(6) . ?
C5 H5 0.9500 . ?
C4S C5S 1.368(9) . ?
C4S H4S 0.9500 . ?
C6 C7 1.387(6) . ?
C6 H6 0.9500 . ?
C5S C6S 1.366(8) . ?
C5S H5S 0.9500 . ?
C7 C8 1.514(6) . ?
C6S C7S 1.413(8) . ?
C6S H6S 0.9500 . ?
C8 O2 1.410(4) . ?
C8 N3 1.498(5) . ?
C8 C9 1.518(6) . ?
C7S H7S 0.9500 . ?
C9 C14 1.389(6) . ?
C9 C10 1.396(6) . ?
C10 C11 1.374(7) . ?
C10 H10 0.9500 . ?
C11 C12 1.381(7) . ?
C11 H11 0.9500 . ?
C12 C13 1.375(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.409(6) . ?
C13 H13 0.9500 . ?
C15 N2 1.340(5) . ?
C15 C16 1.385(6) . ?
C15 C19 1.496(6) . ?
C16 C17 1.360(6) . ?
C16 H16 0.9500 . ?
C17 N1 1.368(5) . ?
C17 C18 1.487(6) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C25 O3 1.378(4) . ?
C25 N5 1.512(5) . ?
C25 C26 1.527(5) . ?
C25 C38 1.528(5) . ?
C26 C27 1.394(5) . ?
C26 C31 1.395(5) . ?
C27 C28 1.383(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.381(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.377(6) . ?
C29 H29 0.9500 . ?
C30 C31 1.399(6) . ?
C30 H30 0.9500 . ?
C31 C32 1.497(6) . ?
C32 O4 1.223(5) . ?
C32 C33 1.474(6) . ?
C33 C34 1.395(6) . ?
C33 C38 1.401(5) . ?
C34 C35 1.372(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.394(6) . ?
C35 H35 0.9500 . ?
C36 C37 1.375(5) . ?
C36 H36 0.9500 . ?
C37 C38 1.382(5) . ?
C37 H37 0.9500 . ?
C39 N5 1.366(5) . ?
C39 C40 1.367(6) . ?
C39 C43 1.489(5) . ?
C40 C41 1.403(5) . ?
C40 H40 0.9500 . ?
C41 N6 1.335(5) . ?
C41 C42 1.496(5) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 N8 1.349(5) . ?
C44 C45 1.386(6) . ?
C44 C48 1.483(6) . ?
C45 C46 1.393(6) . ?
C45 H45 0.9500 . ?
C46 N7 1.346(5) . ?
C46 C47 1.487(6) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 N9 1.339(5) . ?
C49 C50 1.377(6) . ?
C49 C53 1.505(6) . ?
C50 C51 1.394(6) . ?
C50 H50 0.9500 . ?
C51 N10 1.349(5) . ?
C51 C52 1.500(6) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 N11 1.350(5) . ?
C54 C55 1.372(6) . ?
C54 C58 1.488(6) . ?
C55 C56 1.380(6) . ?
C55 H55 0.9500 . ?
C56 N12 1.356(5) . ?
C56 C57 1.491(6) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 N13 1.348(5) . ?
C59 C60 1.390(6) . ?
C59 C63 1.501(6) . ?
C60 C61 1.376(6) . ?
C60 H60 0.9500 . ?
C61 N14 1.346(5) . ?
C61 C62 1.507(6) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 N15 1.355(5) . ?
C64 C65 1.397(6) . ?
C64 C68 1.486(6) . ?
C64 Ce3 2.895(4) . ?
C65 C66 1.401(6) . ?
C65 Ce3 3.031(4) . ?
C65 H65 1.0000 . ?
C66 N16 1.360(5) . ?
C66 C67 1.487(5) . ?
C66 Ce3 2.982(4) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 N17 1.338(5) . ?
C69 C70 1.386(6) . ?
C69 C73 1.480(6) . ?
C70 C71 1.388(7) . ?
C70 H70 0.9500 . ?
C71 N18 1.350(5) . ?
C71 C72 1.496(7) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C76 C7BA 1.508(6) . ?
C76 C111 1.526(7) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C111 C6AA 1.506(6) . ?
C111 H11A 0.9900 . ?
C111 H11B 0.9900 . ?
C6AA O5 1.443(5) . ?
C6AA H6AA 0.9900 . ?
C6AA H6AB 0.9900 . ?
C7BA O5 1.460(5) . ?
C7BA H7BA 0.9900 . ?
C7BA H7BB 0.9900 . ?
Ce1 N9 2.474(3) . ?
Ce1 O1 2.488(3) . ?
Ce1 N8 2.494(3) . ?
Ce1 N7 2.506(3) . ?
Ce1 O3 2.532(2) . ?
Ce1 N10 2.592(3) . ?
Ce1 N2 2.616(3) . ?
Ce1 N6 2.644(3) . ?
Ce1 N11 2.786(3) . ?
Ce1 Ce2 3.8810(6) . ?
Ce2 O1 2.379(2) . ?
Ce2 O3 2.421(3) . ?
Ce2 N12 2.469(3) . ?
Ce2 O2 2.495(3) . ?
Ce2 O5 2.533(3) . ?
Ce2 N16 2.554(3) . ?
Ce2 N15 2.646(3) . ?
Ce2 Ce3 4.0323(6) . ?
Ce3 N17 2.405(3) . ?
Ce3 N14 2.411(4) . ?
Ce3 O2 2.429(3) . ?
Ce3 N18 2.509(4) . ?
Ce3 N13 2.511(4) . ?
Ce3 N4 2.529(4) . ?
Ce3 N15 2.701(3) . ?
Ce3 N16 2.750(3) . ?
N1 N2 1.363(5) . ?
N3 C20 1.355(8) . ?
N3 N4 1.362(5) . ?
N3 C20A 1.479(18) . ?
N4 C22 1.307(8) . ?
N4 C22A 1.483(18) . ?
N5 N6 1.366(4) . ?
N7 N8 1.370(5) . ?
N9 N10 1.379(5) . ?
N11 N12 1.392(5) . ?
N13 N14 1.383(5) . ?
N15 N16 1.404(4) . ?
N17 N18 1.377(5) . ?
C20 C21 1.365(9) . ?
C20 C24 1.494(9) . ?
C21 C22 1.381(9) . ?
C21 H21 0.9500 . ?
C22 C23 1.515(10) . ?
C23 H14A 0.9800 . ?
C23 H14B 0.9800 . ?
C23 H14C 0.9800 . ?
C24 H13A 0.9800 . ?
C24 H13B 0.9800 . ?
C24 H13C 0.9800 . ?
C15S C16S 1.463(17) . ?
C15S H15A 0.9800 . ?
C15S H15B 0.9800 . ?
C15S H15C 0.9800 . ?
C16S C21S 1.339(16) . ?
C16S C17S 1.428(19) . ?
C17S C18S 1.40(2) . ?
C17S H17S 0.9500 . ?
C18S C19S 1.41(2) . ?
C18S H18S 0.9500 . ?
C19S C20S 1.349(18) . ?
C19S H19S 0.9500 . ?
C20S C21S 1.377(15) . ?
C20S H20S 0.9500 . ?
C21S H21S 0.9500 . ?
C20A C21A 1.35(2) . ?
C20A C24A 1.51(2) . ?
C21A C22A 1.40(2) . ?
C21A H21A 0.9500 . ?
C22A C23A 1.46(2) . ?
C23A H23A 0.9800 . ?
C23A H23B 0.9800 . ?
C23A H23C 0.9800 . ?
C24A H24A 0.9800 . ?
C24A H24B 0.9800 . ?
C24A H24C 0.9800 . ?
C8S C9S 1.39(3) . ?
C8S H8S1 0.9800 . ?
C8S H8S2 0.9800 . ?
C8S H8S3 0.9800 . ?
C8S H9S 0.50(5) . ?
C9S C14S 1.34(3) . ?
C9S C10S 1.40(2) . ?
C9S H9S 0.9600(11) . ?
C10S C11S 1.32(3) . ?
C10S H10S 0.9500 . ?
C11S C12S 1.31(3) . ?
C11S H11S 0.9500 . ?
C12S C13S 1.40(2) . ?
C12S H12S 0.9500 . ?
C13S C14S 1.39(2) . ?
C13S H13S 0.9500 . ?
C14S C22S 1.53(3) . ?
C14S H14S 0.9600(16) . ?
C22S H14S 0.64(12) . ?
C22S H22A 0.9800 . ?
C22S H22B 0.9800 . ?
C22S H22C 0.9800 . ?
