#------------------------------------------------------------------------------
#$Date: 2021-07-05 20:26:55 +0300 (Mon, 05 Jul 2021) $
#$Revision: 267138 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/75/7707553.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_7707553
loop_
_publ_author_name
'Alshamrani, Abdullah Fahad A.'
'Santoro, Orlando'
'Prior, Timothy J.'
'Alamri, Mohammed A.'
'Stasiuk, Graeme J.'
'Elsegood, Mark R. J.'
'Redshaw, Carl'
_publ_section_title
;
 Scandium calix[n]arenes (n = 4, 6, 8): structural,
 cytotoxicity and ring opening polymerization studies.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8302
_journal_page_last               8306
_journal_paper_doi               10.1039/d1dt01330k
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety
;
 C136 H170 N2 O16 Sc4, 12(C2 H3 N)
;
_chemical_formula_sum            'C160 H206 N14 O16 Sc4'
_chemical_formula_weight         2761.22
_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-2018/3
_audit_update_record
;
2021-03-29 deposited with the CCDC.	2021-06-01 downloaded from the CCDC.
;
_cell_angle_alpha                113.082(2)
_cell_angle_beta                 100.137(2)
_cell_angle_gamma                108.059(2)
_cell_formula_units_Z            1
_cell_length_a                   14.2475(3)
_cell_length_b                   17.6138(2)
_cell_length_c                   18.6288(4)
_cell_measurement_reflns_used    36226
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      70.134
_cell_measurement_theta_min      3.45
_cell_volume                     3844.96(17)
_computing_cell_refinement       'CrysAlisPro 1.171.40.39a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.39a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.39a (Rigaku OD, 2019)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'XtaLAB AFC11 (RCD3): quarter-chi single'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0674
_diffrn_reflns_av_unetI/netI     0.0478
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            66684
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.250
_diffrn_reflns_theta_min         2.742
_diffrn_source                   'Rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    1.972
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.67247
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.39a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            turquoise
_exptl_crystal_density_diffrn    1.192
_exptl_crystal_description       plate
_exptl_crystal_F_000             1476
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.020
_refine_diff_density_max         2.309
_refine_diff_density_min         -0.801
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     851
_refine_ls_number_reflns         13991
_refine_ls_number_restraints     29
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0848
_refine_ls_R_factor_gt           0.0816
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1243P)²+7.2598P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2233
_refine_ls_wR_factor_ref         0.2263
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12947
_reflns_number_total             13991
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt01330k2.cif
_cod_data_source_block           7
_cod_depositor_comments
'Adding full bibliography for 7707550--7707558.cif.'
_cod_original_cell_volume        3844.96(14)
_cod_database_code               7707553
_shelx_shelxl_version_number     2018/3
_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   0.756
_shelx_estimated_absorpt_t_max   0.962
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
O1 O 0.65895(17) 0.40237(14) 0.54594(13) 0.0260(5) Uani 1 1 d . . . . .
O2 O 0.56657(17) 0.48891(15) 0.67602(13) 0.0281(5) Uani 1 1 d . . . . .
O3 O 0.69702(19) 0.71637(15) 0.75094(14) 0.0296(5) Uani 1 1 d D . . . .
O4 O 0.71332(18) 0.80684(15) 0.65266(14) 0.0302(5) Uani 1 1 d . . . . .
O5 O 0.58077(16) 0.65703(13) 0.49715(12) 0.0230(4) Uani 1 1 d . . . . .
O6 O 0.67731(17) 0.43543(15) 0.37026(14) 0.0298(5) Uani 1 1 d . . . . .
H6 H 0.691260 0.422664 0.326151 0.045 Uiso 1 1 calc R U . . .
O7 O 0.48752(16) 0.55787(13) 0.56559(12) 0.0204(4) Uani 1 1 d D . . . .
O8 O 0.69018(16) 0.59072(14) 0.60187(13) 0.0240(4) Uani 1 1 d D . . . .
Sc1 Sc 0.56416(4) 0.46397(3) 0.56275(3) 0.02006(16) Uani 1 1 d D . . . .
Sc2 Sc 0.62661(4) 0.68187(4) 0.62132(3) 0.02374(16) Uani 1 1 d D . . . .
C1 C 0.7384(2) 0.3908(2) 0.58265(19) 0.0245(6) Uani 1 1 d . . . . .
C2 C 0.8239(3) 0.3961(2) 0.5534(2) 0.0278(7) Uani 1 1 d . . . . .
C3 C 0.9041(3) 0.3787(3) 0.5875(2) 0.0371(8) Uani 1 1 d . . . . .
H3 H 0.961533 0.383817 0.567535 0.045 Uiso 1 1 calc R U . . .
C4 C 0.9037(3) 0.3537(3) 0.6504(2) 0.0407(8) Uani 1 1 d . . . . .
C5 C 0.8196(3) 0.3505(3) 0.6792(2) 0.0390(8) Uani 1 1 d . . . . .
H5 H 0.817632 0.334957 0.722429 0.047 Uiso 1 1 calc R U . . .
C6 C 0.7374(2) 0.3692(2) 0.6475(2) 0.0284(7) Uani 1 1 d . . . . .
C7 C 0.9919(3) 0.3290(3) 0.6821(3) 0.0494(10) Uani 1 1 d . . . . .
C8 C 0.9989(4) 0.2534(4) 0.6101(3) 0.0570(12) Uani 1 1 d . . . . .
H8A H 1.011784 0.272850 0.568751 0.086 Uiso 1 1 calc R U . . .
H8B H 1.056692 0.239917 0.630453 0.086 Uiso 1 1 calc R U . . .
H8C H 0.932823 0.198813 0.584559 0.086 Uiso 1 1 calc R U . . .
C9 C 0.9719(4) 0.2968(4) 0.7453(3) 0.0598(12) Uani 1 1 d . . . . .
H9A H 0.967102 0.344674 0.792357 0.090 Uiso 1 1 calc R U . . .
H9B H 0.905913 0.241976 0.719170 0.090 Uiso 1 1 calc R U . . .
H9C H 1.029782 0.283080 0.765064 0.090 Uiso 1 1 calc R U . . .
C10 C 1.0966(3) 0.4141(4) 0.7234(3) 0.0642(13) Uani 1 1 d . . . . .
H10A H 1.092159 0.462817 0.769862 0.096 Uiso 1 1 calc R U . . .
H10B H 1.153404 0.399654 0.743969 0.096 Uiso 1 1 calc R U . . .
H10C H 1.111045 0.434019 0.682659 0.096 Uiso 1 1 calc R U . . .
C11 C 0.6458(2) 0.3592(2) 0.67986(19) 0.0262(6) Uani 1 1 d . . . . .
H11A H 0.582255 0.342977 0.635283 0.031 Uiso 1 1 calc R U . . .
H11B H 0.632535 0.308205 0.692795 0.031 Uiso 1 1 calc R U . . .
C12 C 0.6164(2) 0.5020(2) 0.74964(19) 0.0255(6) Uani 1 1 d . . . . .
C13 C 0.6624(3) 0.4437(2) 0.7568(2) 0.0306(7) Uani 1 1 d . . . . .
C14 C 0.7242(3) 0.4652(3) 0.8350(2) 0.0383(8) Uani 1 1 d . . . . .
H14 H 0.756647 0.426573 0.838804 0.046 Uiso 1 1 calc R U . . .
C15 C 0.7406(3) 0.5408(3) 0.9077(2) 0.0399(8) Uani 1 1 d . . . . .
C16 C 0.6894(3) 0.5943(3) 0.8992(2) 0.0391(8) Uani 1 1 d . . . . .
H16 H 0.698452 0.646046 0.947654 0.047 Uiso 1 1 calc R U . . .
C17 C 0.6255(3) 0.5754(2) 0.8227(2) 0.0335(7) Uani 1 1 d . . . . .
C18 C 0.8100(4) 0.5659(3) 0.9936(2) 0.0486(10) Uani 1 1 d . . . . .
C19 C 0.8440(7) 0.4914(5) 0.9913(3) 0.098(2) Uani 1 1 d . . . . .
H19A H 0.781787 0.435031 0.971480 0.147 Uiso 1 1 calc R U . . .
H19B H 0.884453 0.481610 0.953726 0.147 Uiso 1 1 calc R U . . .
H19C H 0.887672 0.509676 1.047192 0.147 Uiso 1 1 calc R U . . .
C20 C 0.7500(5) 0.5813(4) 1.0554(3) 0.0703(14) Uani 1 1 d . . . . .
H20A H 0.727148 0.629079 1.058126 0.105 Uiso 1 1 calc R U . . .
H20B H 0.688572 0.524779 1.036884 0.105 Uiso 1 1 calc R U . . .
H20C H 0.796247 0.599729 1.110494 0.105 Uiso 1 1 calc R U . . .
C21 C 0.9074(5) 0.6536(5) 1.0245(4) 0.093(2) Uani 1 1 d . . . . .
H21A H 0.885817 0.701802 1.026050 0.140 Uiso 1 1 calc R U . . .
H21B H 0.950953 0.671697 1.080356 0.140 Uiso 1 1 calc R U . . .
H21C H 0.947733 0.643630 0.986889 0.140 Uiso 1 1 calc R U . . .
C22 C 0.5644(3) 0.6313(2) 0.8178(2) 0.0323(7) Uani 1 1 d . . . . .
H22A H 0.529807 0.611560 0.758622 0.039 Uiso 1 1 calc R U . . .
H22B H 0.508469 0.618105 0.841744 0.039 Uiso 1 1 calc R U . . .
C23 C 0.6932(3) 0.7729(2) 0.82619(19) 0.0295(7) Uani 1 1 d . . . . .
C24 C 0.6294(3) 0.7327(2) 0.8618(2) 0.0309(7) Uani 1 1 d . . . . .
C25 C 0.6250(3) 0.7885(2) 0.9378(2) 0.0354(8) Uani 1 1 d . . . . .
H25 H 0.582420 0.761683 0.962764 0.042 Uiso 1 1 calc R U . . .
C26 C 0.6818(3) 0.8828(3) 0.9779(2) 0.0420(9) Uani 1 1 d . . . . .
C27 C 0.7418(3) 0.9199(2) 0.9388(2) 0.0380(8) Uani 1 1 d . . . . .
H27 H 0.779261 0.984011 0.964762 0.046 Uiso 1 1 calc R U . . .
C28 C 0.7495(3) 0.8672(2) 0.8633(2) 0.0327(7) Uani 1 1 d . . . . .
C29 C 0.6765(4) 0.9435(3) 1.0617(2) 0.0577(12) Uani 1 1 d D . . . .
C30A C 0.6289(10) 0.8871(8) 1.1033(8) 0.0832(14) Uiso 0.472(6) 1 d D U P A 1
H30A H 0.666648 0.849714 1.106089 0.125 Uiso 0.472(6) 1 calc R U P A 1
H30B H 0.635481 0.928294 1.159571 0.125 Uiso 0.472(6) 1 calc R U P A 1
H30C H 0.554576 0.847616 1.070576 0.125 Uiso 0.472(6) 1 calc R U P A 1
C31A C 0.6237(10) 1.0015(9) 1.0553(9) 0.0832(14) Uiso 0.472(6) 1 d D U P A 1
H31A H 0.622283 1.038800 1.110011 0.125 Uiso 0.472(6) 1 calc R U P A 1
H31B H 0.662005 1.041170 1.035410 0.125 Uiso 0.472(6) 1 calc R U P A 1
H31C H 0.551674 0.963329 1.016267 0.125 Uiso 0.472(6) 1 calc R U P A 1
C32A C 0.7921(7) 0.9986(9) 1.1228(8) 0.0832(14) Uiso 0.472(6) 1 d D U P A 1
H32A H 0.823079 0.956628 1.124518 0.125 Uiso 0.472(6) 1 calc R U P A 1
H32B H 0.832731 1.038189 1.103843 0.125 Uiso 0.472(6) 1 calc R U P A 1
H32C H 0.792975 1.035790 1.178423 0.125 Uiso 0.472(6) 1 calc R U P A 1
C30B C 0.7142(10) 0.9253(8) 1.1285(7) 0.0832(14) Uiso 0.528(6) 1 d D U P A 2
H30D H 0.708430 0.966381 1.179586 0.125 Uiso 0.528(6) 1 calc R U P A 2
H30E H 0.671689 0.862225 1.113568 0.125 Uiso 0.528(6) 1 calc R U P A 2
H30F H 0.787739 0.935157 1.137217 0.125 Uiso 0.528(6) 1 calc R U P A 2
C31B C 0.7228(9) 1.0456(6) 1.0843(8) 0.0832(14) Uiso 0.528(6) 1 d D U P A 2
H31D H 0.693715 1.052069 1.036392 0.125 Uiso 0.528(6) 1 calc R U P A 2
H31E H 0.704426 1.079960 1.131179 0.125 Uiso 0.528(6) 1 calc R U P A 2
H31F H 0.799347 1.069174 1.099664 0.125 Uiso 0.528(6) 1 calc R U P A 2
C32B C 0.5570(7) 0.9254(8) 1.0457(8) 0.0832(14) Uiso 0.528(6) 1 d D U P A 2
H32D H 0.532092 0.937665 1.000683 0.125 Uiso 0.528(6) 1 calc R U P A 2
H32E H 0.515471 0.861839 1.030039 0.125 Uiso 0.528(6) 1 calc R U P A 2
H32F H 0.549415 0.965369 1.096304 0.125 Uiso 0.528(6) 1 calc R U P A 2
C33 C 0.8160(3) 0.9145(2) 0.8250(2) 0.0348(8) Uani 1 1 d . . . . .
H33A H 0.878104 0.968529 0.869816 0.042 Uiso 1 1 calc R U . . .
H33B H 0.841504 0.872732 0.789423 0.042 Uiso 1 1 calc R U . . .
C34 C 0.7027(3) 0.8842(2) 0.6882(2) 0.0305(7) Uani 1 1 d . . . . .
C35 C 0.7563(3) 0.9439(2) 0.7736(2) 0.0332(7) Uani 1 1 d . . . . .
C36 C 0.7477(3) 1.0262(2) 0.8077(2) 0.0377(8) Uani 1 1 d . . . . .
H36 H 0.784881 1.067349 0.865071 0.045 Uiso 1 1 calc R U . . .
C37 C 0.6879(3) 1.0509(2) 0.7625(2) 0.0382(8) Uani 1 1 d . . . . .
C38 C 0.6296(3) 0.9872(2) 0.6786(2) 0.0361(8) Uani 1 1 d . . . . .
H38 H 0.585454 1.001545 0.646443 0.043 Uiso 1 1 calc R U . . .
C39 C 0.6350(3) 0.9039(2) 0.6416(2) 0.0313(7) Uani 1 1 d . . . . .
C40 C 0.6800(4) 1.1430(3) 0.8034(3) 0.0472(10) Uani 1 1 d . . . . .
C41 C 0.6047(6) 1.1338(4) 0.8500(5) 0.089(2) Uani 1 1 d . . . . .
H41A H 0.536089 1.084818 0.811443 0.133 Uiso 1 1 calc R U . . .
H41B H 0.631577 1.119646 0.893036 0.133 Uiso 1 1 calc R U . . .
H41C H 0.597455 1.191049 0.875834 0.133 Uiso 1 1 calc R U . . .
C42 C 0.7881(5) 1.2187(3) 0.8611(4) 0.0768(16) Uani 1 1 d . . . . .
H42A H 0.835481 1.223127 0.829206 0.115 Uiso 1 1 calc R U . . .
H42B H 0.782107 1.276493 0.887071 0.115 Uiso 1 1 calc R U . . .
H42C H 0.816229 1.205090 0.904273 0.115 Uiso 1 1 calc R U . . .
C43 C 0.6389(6) 1.1685(4) 0.7384(4) 0.0833(19) Uani 1 1 d . . . . .
H43A H 0.687496 1.174675 0.707597 0.125 Uiso 1 1 calc R U . . .
H43B H 0.569534 1.120953 0.699783 0.125 Uiso 1 1 calc R U . . .
H43C H 0.633524 1.226365 0.766162 0.125 Uiso 1 1 calc R U . . .
C44 C 0.5639(3) 0.8317(2) 0.5536(2) 0.0300(7) Uani 1 1 d . . . . .
H44A H 0.519520 0.856183 0.531073 0.036 Uiso 1 1 calc R U . . .
H44B H 0.516600 0.778638 0.555920 0.036 Uiso 1 1 calc R U . . .
C45 C 0.6258(2) 0.7149(2) 0.46790(19) 0.0239(6) Uani 1 1 d . . . . .
C46 C 0.6201(2) 0.7990(2) 0.49366(19) 0.0258(6) Uani 1 1 d . . . . .
C47 C 0.6641(3) 0.8541(2) 0.4607(2) 0.0314(7) Uani 1 1 d . . . . .
H47 H 0.659847 0.911058 0.478436 0.038 Uiso 1 1 calc R U . . .
C48 C 0.7137(3) 0.8301(2) 0.4033(2) 0.0347(8) Uani 1 1 d . . . . .
C49 C 0.7202(3) 0.7473(2) 0.3807(2) 0.0330(7) Uani 1 1 d . . . . .
H49 H 0.755299 0.729337 0.342538 0.040 Uiso 1 1 calc R U . . .
C50 C 0.6779(2) 0.6896(2) 0.4115(2) 0.0274(6) Uani 1 1 d . . . . .
C51 C 0.7588(3) 0.8938(3) 0.3687(3) 0.0471(10) Uani 1 1 d . . . . .
C52 C 0.8452(5) 0.9820(4) 0.4393(4) 0.0816(19) Uani 1 1 d . . . . .
H52A H 0.900734 0.969288 0.464680 0.122 Uiso 1 1 calc R U . . .
H52B H 0.874356 1.023287 0.417912 0.122 Uiso 1 1 calc R U . . .
H52C H 0.816206 1.010287 0.481093 0.122 Uiso 1 1 calc R U . . .
C53 C 0.6705(4) 0.9113(4) 0.3276(3) 0.0569(12) Uani 1 1 d . . . . .
H53A H 0.615652 0.853536 0.282188 0.085 Uiso 1 1 calc R U . . .
H53B H 0.640619 0.939199 0.368752 0.085 Uiso 1 1 calc R U . . .
H53C H 0.698770 0.952199 0.305572 0.085 Uiso 1 1 calc R U . . .
C54 C 0.8028(5) 0.8516(4) 0.3008(4) 0.0727(16) Uani 1 1 d . . . . .
H54A H 0.746882 0.794715 0.255196 0.109 Uiso 1 1 calc R U . . .
H54B H 0.829479 0.894064 0.279835 0.109 Uiso 1 1 calc R U . . .
H54C H 0.859989 0.839316 0.324219 0.109 Uiso 1 1 calc R U . . .
C55 C 0.6876(3) 0.6004(2) 0.3835(2) 0.0276(6) Uani 1 1 d . . . . .
H55A H 0.706301 0.586439 0.332499 0.033 Uiso 1 1 calc R U . . .
H55B H 0.618047 0.552037 0.368669 0.033 Uiso 1 1 calc R U . . .
C56 C 0.7612(2) 0.5119(2) 0.43520(18) 0.0236(6) Uani 1 1 d . . . . .
C57 C 0.7676(2) 0.5970(2) 0.44628(19) 0.0254(6) Uani 1 1 d . . . . .
C58 C 0.8478(3) 0.6741(2) 0.5139(2) 0.0288(7) Uani 1 1 d . . . . .
H58 H 0.853222 0.732133 0.521564 0.035 Uiso 1 1 calc R U . . .
C59 C 0.9209(3) 0.6695(2) 0.5711(2) 0.0307(7) Uani 1 1 d . . . . .
C60 C 0.9105(2) 0.5836(2) 0.5587(2) 0.0280(7) Uani 1 1 d . . . . .
H60 H 0.958807 0.578880 0.597139 0.034 Uiso 1 1 calc R U . . .
C61 C 0.8308(2) 0.5038(2) 0.49114(19) 0.0251(6) Uani 1 1 d . . . . .
C62 C 1.0074(3) 0.7572(2) 0.6458(2) 0.0387(8) Uani 1 1 d D . . . .
C63A C 1.0830(4) 0.7346(3) 0.6995(3) 0.0407(6) Uiso 0.772(4) 1 d D U P B 1
H63A H 1.115419 0.700778 0.664829 0.061 Uiso 0.772(4) 1 calc R U P B 1
H63B H 1.137814 0.791283 0.746217 0.061 Uiso 0.772(4) 1 calc R U P B 1
H63C H 1.042333 0.697706 0.720696 0.061 Uiso 0.772(4) 1 calc R U P B 1
C64A C 1.0775(4) 0.8117(3) 0.6145(3) 0.0407(6) Uiso 0.772(4) 1 d D U P B 1
H64A H 1.105785 0.774058 0.578770 0.061 Uiso 0.772(4) 1 calc R U P B 1
H64B H 1.036387 0.830770 0.582738 0.061 Uiso 0.772(4) 1 calc R U P B 1
H64C H 1.135446 0.865548 0.661796 0.061 Uiso 0.772(4) 1 calc R U P B 1
C65A C 0.9601(4) 0.8084(3) 0.7010(3) 0.0407(6) Uiso 0.772(4) 1 d D U P B 1
H65A H 0.916084 0.769306 0.718780 0.061 Uiso 0.772(4) 1 calc R U P B 1
H65B H 1.016009 0.862145 0.749789 0.061 Uiso 0.772(4) 1 calc R U P B 1
H65C H 0.916950 0.827367 0.670730 0.061 Uiso 0.772(4) 1 calc R U P B 1
C63B C 1.1161(8) 0.7795(11) 0.6454(10) 0.0407(6) Uiso 0.228(4) 1 d D U P B 2
H63D H 1.117708 0.773092 0.590979 0.061 Uiso 0.228(4) 1 calc R U P B 2
H63E H 1.161503 0.842246 0.688347 0.061 Uiso 0.228(4) 1 calc R U P B 2
H63F H 1.141290 0.738068 0.656561 0.061 Uiso 0.228(4) 1 calc R U P B 2
C64B C 0.9842(13) 0.8407(9) 0.6442(10) 0.0407(6) Uiso 0.228(4) 1 d D U P B 2
H64D H 0.912798 0.831209 0.644396 0.061 Uiso 0.228(4) 1 calc R U P B 2
H64E H 1.034662 0.897628 0.693245 0.061 Uiso 0.228(4) 1 calc R U P B 2
H64F H 0.991224 0.843940 0.593958 0.061 Uiso 0.228(4) 1 calc R U P B 2
C65B C 0.9871(13) 0.7629(11) 0.7251(8) 0.0407(6) Uiso 0.228(4) 1 d D U P B 2
H65D H 0.912208 0.746438 0.716711 0.061 Uiso 0.228(4) 1 calc R U P B 2
H65E H 1.007896 0.720856 0.738900 0.061 Uiso 0.228(4) 1 calc R U P B 2
H65F H 1.028109 0.825034 0.770685 0.061 Uiso 0.228(4) 1 calc R U P B 2
C66 C 0.8225(3) 0.4112(2) 0.4787(2) 0.0294(7) Uani 1 1 d . . . . .
H66A H 0.756582 0.364312 0.432704 0.035 Uiso 1 1 calc R U . . .
H66B H 0.881416 0.401679 0.461206 0.035 Uiso 1 1 calc R U . . .
N1 N 0.5156(2) 0.73511(19) 0.67769(18) 0.0318(6) Uani 1 1 d . . . . .
C71 C 0.4996(4) 0.7909(3) 0.7267(3) 0.0578(11) Uani 1 1 d . . . . .
C72 C 0.4948(5) 0.8665(4) 0.7910(3) 0.0725(15) Uani 1 1 d . . . . .
H72A H 0.482361 0.852277 0.835255 0.109 Uiso 1 1 calc R U . . .
H72B H 0.437375 0.878960 0.768124 0.109 Uiso 1 1 calc R U . . .
H72C H 0.561353 0.920100 0.813588 0.109 Uiso 1 1 calc R U . . .
N2 N 0.8418(3) 0.6538(3) 0.7823(3) 0.0626(10) Uiso 1 1 d D . . . .
C73 C 0.8990(4) 0.6180(3) 0.7897(3) 0.0532(10) Uiso 1 1 d . . . . .
C74 C 0.9683(5) 0.5770(4) 0.7973(4) 0.0701(14) Uiso 1 1 d . . . . .
H74A H 0.966294 0.537583 0.742039 0.105 Uiso 1 1 calc R U . . .
H74B H 0.946910 0.540793 0.825030 0.105 Uiso 1 1 calc R U . . .
H74C H 1.039756 0.624290 0.830160 0.105 Uiso 1 1 calc R U . . .
N3 N 1.1100(5) 0.8007(4) 0.9515(4) 0.0967(17) Uani 1 1 d . . . . .
C75 C 1.0423(5) 0.8224(4) 0.9617(4) 0.0751(16) Uani 1 1 d . . . . .
C76 C 0.9585(5) 0.8491(4) 0.9753(4) 0.088(2) Uani 1 1 d . . . . .
H76A H 0.962156 0.867605 1.033020 0.132 Uiso 1 1 calc R U . . .
H76B H 0.890870 0.797747 0.938057 0.132 Uiso 1 1 calc R U . . .
H76C H 0.965480 0.900114 0.964073 0.132 Uiso 1 1 calc R U . . .
N4 N 1.0252(5) 1.0950(6) 0.8199(4) 0.123(3) Uani 1 1 d . . . . .
C77 C 0.9715(5) 1.0675(5) 0.7541(4) 0.0835(18) Uani 1 1 d . . . . .
C78 C 0.9043(4) 1.0319(5) 0.6707(4) 0.0773(16) Uani 1 1 d . . . . .
H78A H 0.896502 0.969958 0.636836 0.116 Uiso 1 1 calc R U . . .
H78B H 0.935338 1.070448 0.647313 0.116 Uiso 1 1 calc R U . . .
H78C H 0.835255 1.030929 0.671045 0.116 Uiso 1 1 calc R U . . .
N5A N 0.6984(7) 0.3767(6) 0.2168(6) 0.0786(13) Uiso 0.570(7) 1 d . U P C 1
C79A C 0.7033(10) 0.3431(9) 0.1516(8) 0.0849(14) Uiso 0.570(7) 1 d . U P C 1
C80A C 0.7161(11) 0.3157(10) 0.0746(8) 0.0904(14) Uiso 0.570(7) 1 d . U P C 1
H80A H 0.647404 0.286119 0.031024 0.136 Uiso 0.570(7) 1 calc R U P C 1
H80B H 0.748668 0.272879 0.066205 0.136 Uiso 0.570(7) 1 calc R U P C 1
H80C H 0.761162 0.368889 0.072257 0.136 Uiso 0.570(7) 1 calc R U P C 1
N5B N 0.7138(10) 0.3197(8) 0.2355(8) 0.0786(13) Uiso 0.430(7) 1 d . U P C 2
C79B C 0.7050(13) 0.3082(12) 0.1702(11) 0.0849(14) Uiso 0.430(7) 1 d . U P C 2
C80B C 0.6915(14) 0.2743(13) 0.0803(11) 0.0904(14) Uiso 0.430(7) 1 d . U P C 2
H80D H 0.760101 0.284108 0.073254 0.136 Uiso 0.430(7) 1 calc R U P C 2
H80E H 0.660459 0.307281 0.059470 0.136 Uiso 0.430(7) 1 calc R U P C 2
H80F H 0.645197 0.209249 0.049308 0.136 Uiso 0.430(7) 1 calc R U P C 2
N6 N 0.5128(6) 0.3349(5) -0.0471(5) 0.123(2) Uani 1 1 d . . . . .
C81 C 0.4902(5) 0.3576(5) -0.0932(5) 0.0871(19) Uani 1 1 d . . . . .
C82 C 0.4628(5) 0.3866(5) -0.1550(4) 0.091(2) Uani 1 1 d . . . . .
H82A H 0.525237 0.435454 -0.148949 0.136 Uiso 1 1 calc R U . . .
H82B H 0.408311 0.408579 -0.146249 0.136 Uiso 1 1 calc R U . . .
H82C H 0.436489 0.334942 -0.210863 0.136 Uiso 1 1 calc R U . . .
N9A N 0.3582(8) 0.8761(7) 0.6625(7) 0.0731(12) Uiso 0.473(6) 1 d . U P D 1
C91A C 0.3125(13) 0.8557(11) 0.5102(9) 0.0789(13) Uiso 0.473(6) 1 d . U P D 1
H91A H 0.246703 0.862133 0.496373 0.118 Uiso 0.473(6) 1 calc R U P D 1
H91B H 0.304579 0.796249 0.469394 0.118 Uiso 0.473(6) 1 calc R U P D 1
H91C H 0.369186 0.903773 0.509313 0.118 Uiso 0.473(6) 1 calc R U P D 1
C92A C 0.3397(12) 0.8639(10) 0.5993(10) 0.0840(13) Uiso 0.473(6) 1 d . U P D 1
N9B N 0.4289(7) 0.9608(6) 0.4849(6) 0.0731(12) Uiso 0.527(6) 1 d . U P D 2
C91B C 0.3147(11) 0.8522(10) 0.5373(9) 0.0789(13) Uiso 0.527(6) 1 d . U P D 2
H91D H 0.334091 0.801022 0.526056 0.118 Uiso 0.527(6) 1 calc R U P D 2
H91E H 0.238619 0.829181 0.511814 0.118 Uiso 0.527(6) 1 calc R U P D 2
H91F H 0.335466 0.890036 0.597331 0.118 Uiso 0.527(6) 1 calc R U P D 2
C92B C 0.3707(11) 0.9090(9) 0.5008(8) 0.0840(13) Uiso 0.527(6) 1 d . U P D 2
H3A H 0.725(3) 0.684(4) 0.757(5) 0.126 Uiso 1 1 d D U . . .
H7 H 0.444(5) 0.557(5) 0.591(4) 0.126 Uiso 1 1 d D U . . .
H8D H 0.748(3) 0.5930(16) 0.596(5) 0.126 Uiso 1 1 d D U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sc Sc 0.3119 1.5331 '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
C1 O1 Sc1 145.7(2) . . ?
C12 O2 Sc1 148.6(2) . . ?
C23 O3 Sc2 134.51(19) . . ?
C34 O4 Sc2 133.2(2) . . ?
C45 O5 Sc2 126.14(18) . . ?
C45 O5 Sc1 129.58(18) . 2_666 ?
Sc2 O5 Sc1 103.43(9) . 2_666 ?
Sc2 O7 Sc1 100.63(8) . 2_666 ?
Sc2 O7 Sc1 98.27(8) . . ?
Sc1 O7 Sc1 106.38(8) 2_666 . ?
Sc2 O8 Sc1 105.95(9) . . ?
O2 Sc1 O1 102.05(9) . . ?
O2 Sc1 O8 94.54(9) . . ?
O1 Sc1 O8 90.63(9) . . ?
O2 Sc1 O5 94.44(9) . 2_666 ?
O1 Sc1 O5 96.95(9) . 2_666 ?
O8 Sc1 O5 166.78(8) . 2_666 ?
O2 Sc1 O7 160.83(9) . 2_666 ?
O1 Sc1 O7 95.94(8) . 2_666 ?
O8 Sc1 O7 91.79(8) . 2_666 ?
O5 Sc1 O7 76.71(8) 2_666 2_666 ?
O2 Sc1 O7 90.52(8) . . ?
O1 Sc1 O7 161.88(9) . . ?
O8 Sc1 O7 75.25(8) . . ?
O5 Sc1 O7 94.99(8) 2_666 . ?
O7 Sc1 O7 73.62(8) 2_666 . ?
O2 Sc1 Sc2 88.62(7) . . ?
O1 Sc1 Sc2 126.51(7) . . ?
O8 Sc1 Sc2 35.95(6) . . ?
O5 Sc1 Sc2 134.76(6) 2_666 . ?
O7 Sc1 Sc2 85.93(5) 2_666 . ?
O7 Sc1 Sc2 39.80(5) . . ?
O2 Sc1 Sc2 130.79(7) . 2_666 ?
O1 Sc1 Sc2 96.58(7) . 2_666 ?
O8 Sc1 Sc2 130.60(6) . 2_666 ?
O5 Sc1 Sc2 37.84(6) 2_666 2_666 ?
O7 Sc1 Sc2 38.93(5) 2_666 2_666 ?
O7 Sc1 Sc2 84.60(5) . 2_666 ?
Sc2 Sc1 Sc2 115.392(18) . 2_666 ?
O2 Sc1 Sc1 126.32(7) . 2_666 ?
O1 Sc1 Sc1 131.39(7) . 2_666 ?
O8 Sc1 Sc1 81.92(6) . 2_666 ?
O5 Sc1 Sc1 84.94(6) 2_666 2_666 ?
O7 Sc1 Sc1 37.05(5) 2_666 2_666 ?
O7 Sc1 Sc1 36.57(5) . 2_666 ?
Sc2 Sc1 Sc1 58.221(17) . 2_666 ?
Sc2 Sc1 Sc1 57.171(17) 2_666 2_666 ?
O4 Sc2 O8 120.03(9) . . ?
O4 Sc2 O5 87.77(9) . . ?
O8 Sc2 O5 95.96(9) . . ?
O4 Sc2 O7 157.78(9) . . ?
O8 Sc2 O7 79.49(8) . . ?
O5 Sc2 O7 79.11(8) . . ?
O4 Sc2 O3 87.07(9) . . ?
O8 Sc2 O3 81.30(8) . . ?
O5 Sc2 O3 171.93(9) . . ?
O7 Sc2 O3 107.68(9) . . ?
O4 Sc2 N1 86.68(10) . . ?
O8 Sc2 N1 146.31(10) . . ?
O5 Sc2 N1 105.92(10) . . ?
O7 Sc2 N1 79.88(9) . . ?
O3 Sc2 N1 79.97(10) . . ?
O4 Sc2 Sc1 158.01(7) . . ?
O8 Sc2 Sc1 38.10(6) . . ?
O5 Sc2 Sc1 92.20(6) . . ?
O7 Sc2 Sc1 41.93(5) . . ?
O3 Sc2 Sc1 90.27(6) . . ?
N1 Sc2 Sc1 114.35(8) . . ?
O4 Sc2 Sc1 123.66(7) . 2_666 ?
O8 Sc2 Sc1 88.95(6) . 2_666 ?
O5 Sc2 Sc1 38.73(6) . 2_666 ?
O7 Sc2 Sc1 40.44(5) . 2_666 ?
O3 Sc2 Sc1 148.08(7) . 2_666 ?
N1 Sc2 Sc1 92.35(8) . 2_666 ?
Sc1 Sc2 Sc1 64.609(19) . 2_666 ?
O1 C1 C6 121.7(3) . . ?
O1 C1 C2 119.5(3) . . ?
C6 C1 C2 118.7(3) . . ?
C3 C2 C1 120.3(3) . . ?
C3 C2 C66 119.6(3) . . ?
C1 C2 C66 119.8(3) . . ?
C2 C3 C4 122.4(3) . . ?
C5 C4 C3 116.2(3) . . ?
C5 C4 C7 123.7(3) . . ?
C3 C4 C7 120.1(3) . . ?
C4 C5 C6 123.3(3) . . ?
C1 C6 C5 119.0(3) . . ?
C1 C6 C11 121.4(3) . . ?
C5 C6 C11 119.5(3) . . ?
C8 C7 C9 108.3(4) . . ?
C8 C7 C10 109.4(4) . . ?
C9 C7 C10 109.1(4) . . ?
C8 C7 C4 110.1(3) . . ?
C9 C7 C4 111.6(3) . . ?
C10 C7 C4 108.4(4) . . ?
C13 C11 C6 114.5(3) . . ?
O2 C12 C17 120.4(3) . . ?
O2 C12 C13 120.8(3) . . ?
C17 C12 C13 118.9(3) . . ?
C14 C13 C12 119.2(3) . . ?
C14 C13 C11 120.5(3) . . ?
C12 C13 C11 120.3(3) . . ?
C15 C14 C13 123.0(3) . . ?
C14 C15 C16 116.4(3) . . ?
C14 C15 C18 123.4(4) . . ?
C16 C15 C18 120.2(3) . . ?
C15 C16 C17 123.0(3) . . ?
C16 C17 C12 119.1(3) . . ?
C16 C17 C22 120.8(3) . . ?
C12 C17 C22 120.1(3) . . ?
C19 C18 C21 109.2(5) . . ?
C19 C18 C15 111.8(4) . . ?
C21 C18 C15 108.8(4) . . ?
C19 C18 C20 107.7(5) . . ?
C21 C18 C20 108.9(5) . . ?
C15 C18 C20 110.3(4) . . ?
C24 C22 C17 114.9(3) . . ?
O3 C23 C24 117.9(3) . . ?
O3 C23 C28 120.5(3) . . ?
C24 C23 C28 121.6(3) . . ?
C23 C24 C25 118.6(3) . . ?
C23 C24 C22 120.5(3) . . ?
C25 C24 C22 120.9(3) . . ?
C26 C25 C24 121.6(3) . . ?
C27 C26 C25 117.6(3) . . ?
C27 C26 C29 121.2(3) . . ?
C25 C26 C29 121.1(3) . . ?
C26 C27 C28 123.0(3) . . ?
C27 C28 C23 117.4(3) . . ?
C27 C28 C33 118.9(3) . . ?
C23 C28 C33 123.6(3) . . ?
C30B C29 C26 114.2(6) . . ?
C31A C29 C26 112.5(6) . . ?
C31A C29 C30A 112.7(7) . . ?
C26 C29 C30A 111.6(6) . . ?
C30B C29 C31B 114.5(7) . . ?
C26 C29 C31B 112.1(6) . . ?
C31A C29 C32A 113.1(7) . . ?
C26 C29 C32A 106.0(6) . . ?
C30A C29 C32A 100.2(7) . . ?
C30B C29 C32B 109.8(7) . . ?
C26 C29 C32B 105.8(6) . . ?
C31B C29 C32B 98.9(6) . . ?
C35 C33 C28 112.7(3) . . ?
O4 C34 C39 120.0(3) . . ?
O4 C34 C35 119.7(3) . . ?
C39 C34 C35 120.2(3) . . ?
C36 C35 C34 118.1(3) . . ?
C36 C35 C33 122.8(3) . . ?
C34 C35 C33 119.1(3) . . ?
C37 C36 C35 123.2(3) . . ?
C36 C37 C38 117.4(3) . . ?
C36 C37 C40 121.3(3) . . ?
C38 C37 C40 121.2(4) . . ?
C39 C38 C37 121.7(3) . . ?
C38 C39 C34 119.1(3) . . ?
C38 C39 C44 121.4(3) . . ?
C34 C39 C44 119.4(3) . . ?
C41 C40 C42 111.2(5) . . ?
C41 C40 C43 108.8(5) . . ?
C42 C40 C43 107.3(4) . . ?
C41 C40 C37 107.8(3) . . ?
C42 C40 C37 110.1(4) . . ?
C43 C40 C37 111.6(4) . . ?
C39 C44 C46 115.4(3) . . ?
O5 C45 C46 120.9(3) . . ?
O5 C45 C50 119.9(3) . . ?
C46 C45 C50 119.2(3) . . ?
C47 C46 C45 118.9(3) . . ?
C47 C46 C44 118.0(3) . . ?
C45 C46 C44 123.0(3) . . ?
C48 C47 C46 123.2(3) . . ?
C47 C48 C49 116.3(3) . . ?
C47 C48 C51 120.2(3) . . ?
C49 C48 C51 123.4(3) . . ?
C50 C49 C48 122.9(3) . . ?
C49 C50 C45 119.3(3) . . ?
C49 C50 C55 119.8(3) . . ?
C45 C50 C55 120.9(3) . . ?
C52 C51 C53 110.8(4) . . ?
C52 C51 C48 108.8(4) . . ?
C53 C51 C48 109.0(3) . . ?
C52 C51 C54 109.6(4) . . ?
C53 C51 C54 106.4(4) . . ?
C48 C51 C54 112.3(3) . . ?
C50 C55 C57 115.5(3) . . ?
O6 C56 C61 120.6(3) . . ?
O6 C56 C57 117.6(3) . . ?
C61 C56 C57 121.5(3) . . ?
C58 C57 C56 118.2(3) . . ?
C58 C57 C55 123.2(3) . . ?
C56 C57 C55 118.6(3) . . ?
C57 C58 C59 122.3(3) . . ?
C60 C59 C58 117.6(3) . . ?
C60 C59 C62 122.1(3) . . ?
C58 C59 C62 120.3(3) . . ?
C59 C60 C61 122.0(3) . . ?
C56 C61 C60 118.3(3) . . ?
C56 C61 C66 121.0(3) . . ?
C60 C61 C66 120.7(3) . . ?
C65A C62 C64A 113.9(4) . . ?
C63B C62 C65B 118.2(8) . . ?
C63B C62 C59 116.8(7) . . ?
C65A C62 C59 110.4(3) . . ?
C64A C62 C59 109.1(3) . . ?
C65B C62 C59 108.8(7) . . ?
C65A C62 C63A 107.5(3) . . ?
C64A C62 C63A 104.9(3) . . ?
C59 C62 C63A 110.9(3) . . ?
C63B C62 C64B 104.1(8) . . ?
C65B C62 C64B 100.0(7) . . ?
C59 C62 C64B 106.9(7) . . ?
C2 C66 C61 116.0(3) . . ?
C71 N1 Sc2 151.7(3) . . ?
N1 C71 C72 172.3(5) . . ?
N2 C73 C74 178.3(5) . . ?
N3 C75 C76 179.2(7) . . ?
N4 C77 C78 179.2(9) . . ?
N5A C79A C80A 171.4(15) . . ?
N5B C79B C80B 168.4(19) . . ?
N6 C81 C82 178.2(9) . . ?
N9A C92A C91A 174.2(15) . . ?
C92B N9B N9B 143.7(12) . 2_676 ?
N9B C92B C91B 168.6(13) . . ?
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
O1 C1 1.330(4) . ?
O1 Sc1 1.972(2) . ?
O2 C12 1.321(4) . ?
O2 Sc1 1.971(2) . ?
O3 C23 1.387(4) . ?
O3 Sc2 2.197(2) . ?
O4 C34 1.331(4) . ?
O4 Sc2 1.940(2) . ?
O5 C45 1.378(4) . ?
O5 Sc2 2.113(2) . ?
O5 Sc1 2.156(2) 2_666 ?
O6 C56 1.386(4) . ?
O7 Sc2 2.142(2) . ?
O7 Sc1 2.211(2) 2_666 ?
O7 Sc1 2.237(2) . ?
O8 Sc2 2.022(2) . ?
O8 Sc1 2.126(2) . ?
Sc1 Sc2 3.3123(7) . ?
Sc1 Sc2 3.3509(8) 2_666 ?
Sc1 Sc1 3.5610(11) 2_666 ?
Sc2 N1 2.284(3) . ?
C1 C6 1.403(4) . ?
C1 C2 1.412(4) . ?
C2 C3 1.385(5) . ?
C2 C66 1.513(4) . ?
C3 C4 1.405(5) . ?
C4 C5 1.390(5) . ?
C4 C7 1.549(5) . ?
C5 C6 1.406(5) . ?
C6 C11 1.522(4) . ?
C7 C8 1.521(7) . ?
C7 C9 1.526(6) . ?
C7 C10 1.540(7) . ?
C11 C13 1.521(4) . ?
C12 C17 1.411(5) . ?
C12 C13 1.413(5) . ?
C13 C14 1.397(5) . ?
C14 C15 1.395(5) . ?
C15 C16 1.397(5) . ?
C15 C18 1.532(5) . ?
C16 C17 1.398(5) . ?
C17 C22 1.521(5) . ?
C18 C19 1.522(7) . ?
C18 C21 1.528(7) . ?
C18 C20 1.542(7) . ?
C22 C24 1.509(5) . ?
C23 C24 1.396(5) . ?
C23 C28 1.400(5) . ?
C24 C25 1.397(5) . ?
C25 C26 1.397(5) . ?
C26 C27 1.391(6) . ?
C26 C29 1.539(5) . ?
C27 C28 1.395(5) . ?
C28 C33 1.523(5) . ?
C29 C30B 1.456(8) . ?
C29 C31A 1.473(8) . ?
C29 C30A 1.556(8) . ?
C29 C31B 1.557(8) . ?
C29 C32A 1.559(9) . ?
C29 C32B 1.581(8) . ?
C33 C35 1.511(5) . ?
C34 C39 1.398(5) . ?
C34 C35 1.409(5) . ?
C35 C36 1.391(5) . ?
C36 C37 1.373(6) . ?
C37 C38 1.409(5) . ?
C37 C40 1.548(5) . ?
C38 C39 1.389(5) . ?
C39 C44 1.521(5) . ?
C40 C41 1.504(7) . ?
C40 C42 1.525(7) . ?
C40 C43 1.534(7) . ?
C44 C46 1.522(5) . ?
C45 C46 1.401(4) . ?
C45 C50 1.403(4) . ?
C46 C47 1.392(4) . ?
C47 C48 1.386(5) . ?
C48 C49 1.389(5) . ?
C48 C51 1.535(5) . ?
C49 C50 1.385(5) . ?
C50 C55 1.509(4) . ?
C51 C52 1.517(7) . ?
C51 C53 1.532(6) . ?
C51 C54 1.541(7) . ?
C55 C57 1.517(4) . ?
C56 C61 1.389(4) . ?
C56 C57 1.401(4) . ?
C57 C58 1.388(5) . ?
C58 C59 1.399(5) . ?
C59 C60 1.392(5) . ?
C59 C62 1.540(5) . ?
C60 C61 1.403(5) . ?
C61 C66 1.518(4) . ?
C62 C63B 1.478(9) . ?
C62 C65A 1.489(5) . ?
C62 C64A 1.520(5) . ?
C62 C65B 1.525(9) . ?
C62 C63A 1.587(5) . ?
C62 C64B 1.614(9) . ?
N1 C71 1.167(6) . ?
C71 C72 1.430(6) . ?
N2 C73 1.194(6) . ?
C73 C74 1.409(7) . ?
N3 C75 1.161(8) . ?
C75 C76 1.439(9) . ?
N4 C77 1.138(8) . ?
C77 C78 1.437(9) . ?
N5A C79A 1.150(14) . ?
C79A C80A 1.389(18) . ?
N5B C79B 1.130(19) . ?
C79B C80B 1.49(2) . ?
N6 C81 1.120(8) . ?
C81 C82 1.470(9) . ?
N9A C92A 1.077(16) . ?
C91A C92A 1.57(2) . ?
N9B C92B 1.199(15) . ?
N9B N9B 1.893(19) 2_676 ?
C91B C92B 1.524(19) . ?
