#------------------------------------------------------------------------------
#$Date: 2019-12-27 19:55:22 +0200 (Fri, 27 Dec 2019) $
#$Revision: 246240 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/20/2312000.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2312000
loop_
_publ_author_name
'Kucera, Benjamin E.'
'Roberts, Christopher J.'
'Young, Jr, Victor G'
'Brennessel, William W.'
'Ellis, John E.'
_publ_section_title
;
 Niobium isocyanide complexes, Nb(CNAr)₆, with Ar =
 2,6-dimethylphenyl (Xyl), a diamagnetic dimer containing four reductively
 coupled isocyanides, and Ar = 2,6-diisopropylphenyl (Dipp), a
 paramagnetic monomer analogous to the highly unstable
 hexacarbonylniobium(0).
;
_journal_coeditor_code           QF3033
_journal_issue                   'Pt 9'
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_page_first              1259
_journal_page_last               1265
_journal_paper_doi               10.1107/S205322961901101X
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          '[Nb2 (C9 H9 N1)8 (C36 H36 N4)], 3C4 H8 O'
_chemical_formula_moiety         'C108 H108 N12 Nb2, 3(C4 H8 O)'
_chemical_formula_sum            'C120 H132 N12 Nb2 O3'
_chemical_formula_weight         1976.19
_chemical_name_systematic
;
Bis[μ-N,N',N'',N'''-tetrakis(2,6-\
dimethylphenyl)squaramidinato(2-)]bis[tetrakis(2,6-dimethylphenyl
isocyanide)niobium(I)] tetrahydrofuran trisolvate
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                95.620(2)
_cell_angle_beta                 101.807(2)
_cell_angle_gamma                113.236(2)
_cell_formula_units_Z            1
_cell_length_a                   12.2029(13)
_cell_length_b                   12.5921(14)
_cell_length_c                   19.676(2)
_cell_measurement_reflns_used    2821
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.07
_cell_measurement_theta_min      1.08
_cell_volume                     2665.2(5)
_computing_cell_refinement
;
SAINT (Bruker, 2003)
;
_computing_data_collection
;
SMART (Bruker, 2003)
;
_computing_data_reduction
;
SAINT (Bruker, 2003)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker SMART CCD platform'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0402
_diffrn_reflns_av_unetI/netI     0.0740
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18395
_diffrn_reflns_theta_full        25.067
_diffrn_reflns_theta_max         25.067
_diffrn_reflns_theta_min         1.796
_diffrn_source                   'normal-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.272
_exptl_absorpt_correction_T_max  0.9733
_exptl_absorpt_correction_T_min  0.8989
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 1996)
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.231
_exptl_crystal_description       rod
_exptl_crystal_F_000             1042
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.392
_refine_diff_density_min         -0.356
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     680
_refine_ls_number_reflns         9307
_refine_ls_number_restraints     58
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0831
_refine_ls_R_factor_gt           0.0476
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0421P)²+1.0933P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0939
_refine_ls_wR_factor_ref         0.1065
_reflns_number_gt                6686
_reflns_number_total             9307
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            qf3033sup1.cif
_cod_data_source_block           2
_cod_database_code               2312000
_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   0.899
_shelx_estimated_absorpt_t_max   0.973
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Nb Nb1 0.57320(3) 0.50730(3) 0.68770(2) 0.02883(10) Uani d 1 . .
N N1 0.6605(2) 0.5876(2) 0.60352(13) 0.0295(6) Uani d 1 . .
N N2 0.4103(2) 0.4358(2) 0.59059(13) 0.0297(6) Uani d 1 . .
N N3 0.5491(3) 0.6757(3) 0.81385(16) 0.0446(8) Uani d 1 . .
N N4 0.3673(3) 0.3418(3) 0.76245(15) 0.0444(8) Uani d 1 . .
N N5 0.6764(3) 0.3225(3) 0.74646(16) 0.0510(8) Uani d 1 . .
N N6 0.8486(3) 0.6647(3) 0.79647(15) 0.0456(8) Uani d 1 . .
C C1 0.5776(3) 0.5429(3) 0.54152(15) 0.0254(7) Uani d 1 . .
C C2 0.4498(3) 0.4657(3) 0.53506(15) 0.0268(7) Uani d 1 . .
C C3 0.5587(3) 0.6129(3) 0.76794(17) 0.0352(8) Uani d 1 . .
C C4 0.4421(3) 0.4001(3) 0.73619(17) 0.0347(8) Uani d 1 . .
C C5 0.6378(3) 0.3903(3) 0.72580(17) 0.0385(8) Uani d 1 . .
C C6 0.7515(3) 0.6063(3) 0.75656(18) 0.0363(8) Uani d 1 . .
C C7 0.7869(3) 0.6632(3) 0.60681(16) 0.0378(9) Uani d 1 . .
C C8 0.8335(4) 0.7828(3) 0.6365(2) 0.0569(11) Uani d 1 . .
C C9 0.9574(5) 0.8546(4) 0.6403(3) 0.0862(17) Uani d 1 . .
H H9 0.992079 0.936200 0.660757 0.103 Uiso calc 1 . .
C C10 1.0280(5) 0.8088(7) 0.6151(3) 0.104(2) Uani d 1 . .
H H10 1.110985 0.859478 0.617251 0.124 Uiso calc 1 . .
C C11 0.9830(4) 0.6921(6) 0.5868(2) 0.0812(16) Uani d 1 . .
H H11 1.034877 0.662390 0.569676 0.097 Uiso calc 1 . .
C C12 0.8608(3) 0.6153(4) 0.58274(19) 0.0525(10) Uani d 1 . .
C C13 0.7558(5) 0.8335(4) 0.6645(2) 0.0789(15) Uani d 1 . .
H H13A 0.677088 0.809232 0.628751 0.118 Uiso calc 1 . .
H H13B 0.799542 0.919718 0.675498 0.118 Uiso calc 1 . .
H H13C 0.739811 0.804739 0.707593 0.118 Uiso calc 1 . .
C C14 0.8127(4) 0.4862(4) 0.5568(2) 0.0665(12) Uani d 1 . .
H H14A 0.879166 0.468004 0.546244 0.100 Uiso calc 1 . .
H H14B 0.744613 0.461262 0.513806 0.100 Uiso calc 1 . .
H H14C 0.782681 0.444310 0.593417 0.100 Uiso calc 1 . .
C C15 0.2847(3) 0.3561(3) 0.58493(16) 0.0371(8) Uani d 1 . .
C C16 0.2457(4) 0.2356(3) 0.56130(19) 0.0510(10) Uani d 1 . .
C C17 0.1253(4) 0.1590(4) 0.5613(2) 0.0770(15) Uani d 1 . .
H H17 0.095909 0.076589 0.545053 0.092 Uiso calc 1 . .
C C18 0.0497(5) 0.2031(6) 0.5847(3) 0.0944(19) Uani d 1 . .
H H18 -0.031676 0.150535 0.584435 0.113 Uiso calc 1 . .
C C19 0.0897(4) 0.3201(6) 0.6079(2) 0.0805(16) Uani d 1 . .
H H19 0.035380 0.348061 0.623455 0.097 Uiso calc 1 . .
C C20 0.2085(3) 0.4009(4) 0.60979(19) 0.0517(10) Uani d 1 . .
C C21 0.3304(4) 0.1897(3) 0.5385(2) 0.0661(12) Uani d 1 . .
H H21A 0.407339 0.217894 0.576354 0.099 Uiso calc 1 . .
H H21B 0.349144 0.217600 0.495652 0.099 Uiso calc 1 . .
H H21C 0.290640 0.103257 0.528514 0.099 Uiso calc 1 . .
C C22 0.2527(4) 0.5295(4) 0.6381(2) 0.0660(12) Uani d 1 . .
H H22A 0.181794 0.546322 0.641083 0.099 Uiso calc 1 . .
H H22B 0.295503 0.575251 0.606402 0.099 Uiso calc 1 . .
H H22C 0.309790 0.551119 0.685381 0.099 Uiso calc 1 . .
C C23 0.5571(3) 0.7353(3) 0.87918(17) 0.0339(8) Uani d 1 . .
C C24 0.5339(3) 0.8360(3) 0.88106(18) 0.0387(8) Uani d 1 . .
C C25 0.5452(3) 0.8954(3) 0.94660(19) 0.0442(9) Uani d 1 . .
H H25 0.531794 0.964881 0.949650 0.053 Uiso calc 1 . .
C C26 0.5754(3) 0.8568(3) 1.00783(19) 0.0453(9) Uani d 1 . .
H H26 0.581791 0.898897 1.052332 0.054 Uiso calc 1 . .
C C27 0.5965(3) 0.7565(3) 1.00420(18) 0.0411(9) Uani d 1 . .
H H27 0.617162 0.730250 1.046584 0.049 Uiso calc 1 . .
C C28 0.5881(3) 0.6940(3) 0.94047(18) 0.0369(8) Uani d 1 . .
C C29 0.4988(4) 0.8756(3) 0.8135(2) 0.0577(11) Uani d 1 . .
H H29A 0.483485 0.945308 0.824362 0.087 Uiso calc 1 . .
H H29B 0.423626 0.811968 0.781776 0.087 Uiso calc 1 . .
H H29C 0.566268 0.895164 0.790449 0.087 Uiso calc 1 . .
C C30 0.6127(4) 0.5858(3) 0.9361(2) 0.0534(10) Uani d 1 . .
H H30A 0.642479 0.575237 0.983976 0.080 Uiso calc 1 . .
H H30B 0.675618 0.595058 0.910257 0.080 Uiso calc 1 . .
H H30C 0.536159 0.516501 0.911080 0.080 Uiso calc 1 . .
C C31 0.2795(3) 0.2697(3) 0.79359(18) 0.0405(9) Uani d 1 . .
C C32 0.2535(3) 0.1503(3) 0.78455(19) 0.0459(9) Uani d 1 . .
C C33 0.1692(4) 0.0819(4) 0.8173(2) 0.0577(11) Uani d 1 . .
H H33 0.149698 0.000160 0.812551 0.069 Uiso calc 1 . .
C C34 0.1128(4) 0.1295(4) 0.8568(2) 0.0677(13) Uani d 1 . .
H H34 0.055126 0.080655 0.878964 0.081 Uiso calc 1 . .
C C35 0.1394(4) 0.2475(4) 0.8643(2) 0.0615(12) Uani d 1 . .
H H35 0.099488 0.278958 0.891688 0.074 Uiso calc 1 . .
C C36 0.2233(3) 0.3216(3) 0.8327(2) 0.0471(10) Uani d 1 . .
C C37 0.3150(4) 0.0995(4) 0.7403(2) 0.0697(13) Uani d 1 . .
H H37A 0.287121 0.015235 0.740820 0.105 Uiso calc 1 . .
H H37B 0.404951 0.140129 0.759837 0.105 Uiso calc 1 . .
H H37C 0.292885 0.110045 0.691488 0.105 Uiso calc 1 . .
C C38 0.2527(4) 0.4504(4) 0.8404(2) 0.0670(12) Uani d 1 . .
H H38A 0.207802 0.470317 0.871784 0.101 Uiso calc 1 . .
H H38B 0.227621 0.467811 0.793821 0.101 Uiso calc 1 . .
H H38C 0.341847 0.497096 0.860745 0.101 Uiso calc 1 . .
C C39 0.7154(3) 0.2535(3) 0.78667(18) 0.0377(8) Uani d 1 . .
C C40 0.7757(3) 0.1925(3) 0.7587(2) 0.0449(9) Uani d 1 . .
C C41 0.8139(4) 0.1244(4) 0.7999(3) 0.0641(12) Uani d 1 . .
H H41 0.854156 0.081246 0.782141 0.077 Uiso calc 1 . .
C C42 0.7945(4) 0.1179(4) 0.8662(3) 0.0712(13) Uani d 1 . .
H H42 0.821010 0.070162 0.893685 0.085 Uiso calc 1 . .
C C43 0.7372(4) 0.1800(3) 0.8927(2) 0.0592(11) Uani d 1 . .
H H43 0.725586 0.175906 0.938814 0.071 Uiso calc 1 . .
C C44 0.6959(3) 0.2484(3) 0.85364(19) 0.0403(8) Uani d 1 . .
C C45 0.7996(4) 0.2033(4) 0.6872(2) 0.0760(14) Uani d 1 . .
H H45A 0.847295 0.159249 0.677853 0.114 Uiso calc 1 . .
H H45B 0.846412 0.286588 0.686422 0.114 Uiso calc 1 . .
H H45C 0.720541 0.171195 0.650770 0.114 Uiso calc 1 . .
C C46 0.6334(4) 0.3174(4) 0.8829(2) 0.0591(11) Uani d 1 . .
H H46A 0.677247 0.400748 0.881206 0.089 Uiso calc 1 . .
H H46B 0.634751 0.309350 0.932048 0.089 Uiso calc 1 . .
H H46C 0.547463 0.286856 0.854383 0.089 Uiso calc 1 . .
C C47 0.9716(3) 0.7229(3) 0.83431(18) 0.0414(9) Uani d 1 . .
C C48 1.0572(4) 0.6863(3) 0.8150(2) 0.0514(10) Uani d 1 . .
C C49 1.1787(4) 0.7456(4) 0.8541(2) 0.0604(11) Uani d 1 . .
H H49 1.238967 0.722581 0.842372 0.073 Uiso calc 1 . .
C C50 1.2141(4) 0.8368(4) 0.9095(2) 0.0651(13) Uani d 1 . .
H H50 1.298684 0.876936 0.935310 0.078 Uiso calc 1 . .
C C51 1.1287(4) 0.8712(3) 0.9283(2) 0.0571(11) Uani d 1 . .
H H51 1.154751 0.934430 0.967231 0.069 Uiso calc 1 . .
C C52 1.0049(3) 0.8143(3) 0.89102(19) 0.0433(9) Uani d 1 . .
C C53 1.0141(4) 0.5833(4) 0.7552(2) 0.0775(14) Uani d 1 . .
H H53A 1.085560 0.571737 0.747093 0.116 Uiso calc 1 . .
H H53B 0.971343 0.598819 0.712114 0.116 Uiso calc 1 . .
H H53C 0.957228 0.512211 0.767356 0.116 Uiso calc 1 . .
C C54 0.9087(4) 0.8479(4) 0.9110(2) 0.0665(12) Uani d 1 . .
H H54A 0.857036 0.856341 0.868500 0.100 Uiso calc 1 . .
H H54B 0.949472 0.922961 0.945171 0.100 Uiso calc 1 . .
H H54C 0.856728 0.786471 0.932214 0.100 Uiso calc 1 . .
O O1 0.3329(10) 0.9262(12) 0.5822(9) 0.159(5) Uani d 0.459(8) A 1
C C55 0.3266(13) 0.8267(15) 0.5316(8) 0.162(4) Uani d 0.459(8) A 1
H H55A 0.342531 0.850229 0.486755 0.194 Uiso calc 0.459(8) A 1
H H55B 0.245591 0.757554 0.521116 0.194 Uiso calc 0.459(8) A 1
C C56 0.4316(14) 0.8018(12) 0.5741(12) 0.155(6) Uani d 0.459(8) A 1
H H56A 0.412392 0.768764 0.616060 0.186 Uiso calc 0.459(8) A 1
H H56B 0.454665 0.749933 0.544519 0.186 Uiso calc 0.459(8) A 1
C C57 0.5240(11) 0.9230(13) 0.5928(11) 0.150(6) Uani d 0.459(8) A 1
H H57A 0.542704 0.955029 0.550451 0.180 Uiso calc 0.459(8) A 1
H H57B 0.601498 0.931819 0.625854 0.180 Uiso calc 0.459(8) A 1
C C58 0.4565(12) 0.9799(13) 0.6282(7) 0.115(5) Uani d 0.459(8) A 1
H H58A 0.457011 0.962861 0.676347 0.137 Uiso calc 0.459(8) A 1
H H58B 0.494215 1.066343 0.631626 0.137 Uiso calc 0.459(8) A 1
O O1' 0.3511(11) 0.8622(14) 0.6171(6) 0.188(5) Uani d 0.541(8) A 5
C C55' 0.3033(10) 0.8369(14) 0.5386(7) 0.162(4) Uani d 0.541(8) A 5
H H55C 0.285441 0.901496 0.521908 0.194 Uiso calc 0.541(8) A 5
H H55D 0.227843 0.761747 0.521509 0.194 Uiso calc 0.541(8) A 5
C C56' 0.4131(12) 0.8288(12) 0.5153(7) 0.117(4) Uani d 0.541(8) A 5
H H56C 0.424924 0.758185 0.525858 0.140 Uiso calc 0.541(8) A 5
H H56D 0.406617 0.831734 0.464606 0.140 Uiso calc 0.541(8) A 5
C C57' 0.5075(11) 0.9368(13) 0.5618(7) 0.169(6) Uani d 0.541(8) A 5
H H57C 0.494687 1.006793 0.551022 0.203 Uiso calc 0.541(8) A 5
H H57D 0.591769 0.947914 0.559954 0.203 Uiso calc 0.541(8) A 5
C C58' 0.4838(12) 0.9103(16) 0.6321(6) 0.153(6) Uani d 0.541(8) A 5
H H58C 0.514679 0.852267 0.647430 0.184 Uiso calc 0.541(8) A 5
H H58D 0.523654 0.982869 0.669219 0.184 Uiso calc 0.541(8) A 5
O O2 -0.1056(8) 0.5221(7) 1.0162(4) 0.096(2) Uani d 0.5 B -1
C C59 -0.057(3) 0.562(3) 0.9627(16) 0.097(5) Uani d 0.5 B -1
H H59A -0.001643 0.646856 0.976764 0.116 Uiso calc 0.5 B -1
H H59B -0.124060 0.548958 0.920132 0.116 Uiso calc 0.5 B -1
C C60 0.012(4) 0.492(4) 0.9481(16) 0.094(6) Uani d 0.5 B -1
H H60A 0.094461 0.544259 0.942770 0.113 Uiso calc 0.5 B -1
H H60B -0.033760 0.431414 0.904173 0.113 Uiso calc 0.5 B -1
C C61 0.026(3) 0.436(3) 1.0113(15) 0.097(5) Uani d 0.5 B -1
H H61A -0.016561 0.348712 0.997454 0.116 Uiso calc 0.5 B -1
H H61B 0.114778 0.459092 1.034645 0.116 Uiso calc 0.5 B -1
C C62 -0.032(4) 0.482(4) 1.0587(16) 0.094(6) Uani d 0.5 B -1
H H62A -0.082858 0.418872 1.080275 0.113 Uiso calc 0.5 B -1
H H62B 0.031351 0.547073 1.096976 0.113 Uiso calc 0.5 B -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nb Nb -2.0727 0.6215 '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_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C3 Nb1 C5 . 111.28(12) y
C3 Nb1 C6 . 71.98(12) y
C5 Nb1 C6 . 72.25(13) y
C3 Nb1 C4 . 71.43(13) y
C5 Nb1 C4 . 73.17(13) y
C6 Nb1 C4 . 114.44(12) y
C3 Nb1 N1 . 119.74(11) y
C5 Nb1 N1 . 112.71(11) y
C6 Nb1 N1 . 84.55(11) y
C4 Nb1 N1 . 160.83(10) y
C3 Nb1 N2 . 114.55(11) y
C5 Nb1 N2 . 117.44(11) y
C6 Nb1 N2 . 161.93(10) y
C4 Nb1 N2 . 83.52(11) y
N1 Nb1 N2 . 77.62(9) y
C1 N1 C7 . 119.5(3) ?
C1 N1 Nb1 . 108.92(19) ?
C7 N1 Nb1 . 131.08(19) ?
C2 N2 C15 . 122.5(3) ?
C2 N2 Nb1 . 109.19(19) ?
C15 N2 Nb1 . 127.79(19) ?
C3 N3 C23 . 163.7(3) y
C4 N4 C31 . 178.3(4) y
C5 N5 C39 . 165.0(3) y
C6 N6 C47 . 168.6(4) y
N1 C1 C2 . 121.9(3) ?
N1 C1 C2 2_666 147.8(3) ?
C2 C1 C2 2_666 90.3(2) ?
N2 C2 C1 . 121.7(3) ?
N2 C2 C1 2_666 148.6(3) ?
C1 C2 C1 2_666 89.7(2) ?
N3 C3 Nb1 . 178.6(3) ?
N4 C4 Nb1 . 178.3(3) ?
N5 C5 Nb1 . 178.4(3) ?
N6 C6 Nb1 . 176.8(3) ?
C8 C7 C12 . 121.6(4) ?
C8 C7 N1 . 118.6(3) ?
C12 C7 N1 . 119.8(3) ?
C7 C8 C9 . 117.7(5) ?
C7 C8 C13 . 121.7(4) ?
C9 C8 C13 . 120.6(4) ?
C10 C9 C8 . 120.6(5) ?
C10 C9 H9 . 119.7 ?
C8 C9 H9 . 119.7 ?
C9 C10 C11 . 121.7(5) ?
C9 C10 H10 . 119.2 ?
C11 C10 H10 . 119.2 ?
C10 C11 C12 . 120.4(5) ?
C10 C11 H11 . 119.8 ?
C12 C11 H11 . 119.8 ?
C7 C12 C11 . 117.9(4) ?
C7 C12 C14 . 120.8(3) ?
C11 C12 C14 . 121.2(4) ?
C8 C13 H13A . 109.5 ?
C8 C13 H13B . 109.5 ?
H13A C13 H13B . 109.5 ?
C8 C13 H13C . 109.5 ?
H13A C13 H13C . 109.5 ?
H13B C13 H13C . 109.5 ?
C12 C14 H14A . 109.5 ?
C12 C14 H14B . 109.5 ?
H14A C14 H14B . 109.5 ?
C12 C14 H14C . 109.5 ?
H14A C14 H14C . 109.5 ?
H14B C14 H14C . 109.5 ?
C16 C15 C20 . 121.9(3) ?
C16 C15 N2 . 119.2(3) ?
C20 C15 N2 . 118.6(3) ?
C15 C16 C17 . 118.0(4) ?
C15 C16 C21 . 120.9(3) ?
C17 C16 C21 . 121.1(4) ?
C18 C17 C16 . 120.2(5) ?
C18 C17 H17 . 119.9 ?
C16 C17 H17 . 119.9 ?
C19 C18 C17 . 120.9(5) ?
C19 C18 H18 . 119.6 ?
C17 C18 H18 . 119.6 ?
C18 C19 C20 . 121.9(5) ?
C18 C19 H19 . 119.1 ?
C20 C19 H19 . 119.1 ?
C19 C20 C15 . 117.2(4) ?
C19 C20 C22 . 121.1(4) ?
C15 C20 C22 . 121.7(3) ?
C16 C21 H21A . 109.5 ?
C16 C21 H21B . 109.5 ?
H21A C21 H21B . 109.5 ?
C16 C21 H21C . 109.5 ?
H21A C21 H21C . 109.5 ?
H21B C21 H21C . 109.5 ?
C20 C22 H22A . 109.5 ?
C20 C22 H22B . 109.5 ?
H22A C22 H22B . 109.5 ?
C20 C22 H22C . 109.5 ?
H22A C22 H22C . 109.5 ?
H22B C22 H22C . 109.5 ?
N3 C23 C28 . 119.5(3) ?
N3 C23 C24 . 118.1(3) ?
C28 C23 C24 . 122.4(3) ?
C25 C24 C23 . 117.2(3) ?
C25 C24 C29 . 122.6(3) ?
C23 C24 C29 . 120.3(3) ?
C26 C25 C24 . 121.8(3) ?
C26 C25 H25 . 119.1 ?
C24 C25 H25 . 119.1 ?
C25 C26 C27 . 119.7(3) ?
C25 C26 H26 . 120.2 ?
C27 C26 H26 . 120.2 ?
C28 C27 C26 . 121.4(3) ?
C28 C27 H27 . 119.3 ?
C26 C27 H27 . 119.3 ?
C27 C28 C23 . 117.6(3) ?
C27 C28 C30 . 121.8(3) ?
C23 C28 C30 . 120.6(3) ?
C24 C29 H29A . 109.5 ?
C24 C29 H29B . 109.5 ?
H29A C29 H29B . 109.5 ?
C24 C29 H29C . 109.5 ?
H29A C29 H29C . 109.5 ?
H29B C29 H29C . 109.5 ?
C28 C30 H30A . 109.5 ?
C28 C30 H30B . 109.5 ?
H30A C30 H30B . 109.5 ?
C28 C30 H30C . 109.5 ?
H30A C30 H30C . 109.5 ?
H30B C30 H30C . 109.5 ?
C32 C31 N4 . 118.2(3) ?
C32 C31 C36 . 123.5(3) ?
N4 C31 C36 . 118.3(3) ?
C33 C32 C31 . 117.1(4) ?
C33 C32 C37 . 122.0(4) ?
C31 C32 C37 . 120.8(3) ?
C34 C33 C32 . 121.2(4) ?
C34 C33 H33 . 119.4 ?
C32 C33 H33 . 119.4 ?
C33 C34 C35 . 120.5(4) ?
C33 C34 H34 . 119.8 ?
C35 C34 H34 . 119.8 ?
C34 C35 C36 . 121.3(4) ?
C34 C35 H35 . 119.3 ?
C36 C35 H35 . 119.3 ?
C35 C36 C31 . 116.3(4) ?
C35 C36 C38 . 121.7(4) ?
C31 C36 C38 . 121.9(3) ?
C32 C37 H37A . 109.5 ?
C32 C37 H37B . 109.5 ?
H37A C37 H37B . 109.5 ?
C32 C37 H37C . 109.5 ?
H37A C37 H37C . 109.5 ?
H37B C37 H37C . 109.5 ?
C36 C38 H38A . 109.5 ?
C36 C38 H38B . 109.5 ?
H38A C38 H38B . 109.5 ?
C36 C38 H38C . 109.5 ?
H38A C38 H38C . 109.5 ?
H38B C38 H38C . 109.5 ?
N5 C39 C44 . 119.4(3) ?
N5 C39 C40 . 118.5(3) ?
C44 C39 C40 . 122.0(3) ?
C41 C40 C39 . 117.5(4) ?
C41 C40 C45 . 121.7(4) ?
C39 C40 C45 . 120.8(3) ?
C42 C41 C40 . 121.1(4) ?
C42 C41 H41 . 119.4 ?
C40 C41 H41 . 119.4 ?
C43 C42 C41 . 120.1(4) ?
C43 C42 H42 . 119.9 ?
C41 C42 H42 . 119.9 ?
C42 C43 C44 . 121.2(4) ?
C42 C43 H43 . 119.4 ?
C44 C43 H43 . 119.4 ?
C43 C44 C39 . 118.0(3) ?
C43 C44 C46 . 121.3(3) ?
C39 C44 C46 . 120.7(3) ?
C40 C45 H45A . 109.5 ?
C40 C45 H45B . 109.5 ?
H45A C45 H45B . 109.5 ?
C40 C45 H45C . 109.5 ?
H45A C45 H45C . 109.5 ?
H45B C45 H45C . 109.5 ?
C44 C46 H46A . 109.5 ?
C44 C46 H46B . 109.5 ?
H46A C46 H46B . 109.5 ?
C44 C46 H46C . 109.5 ?
H46A C46 H46C . 109.5 ?
H46B C46 H46C . 109.5 ?
N6 C47 C52 . 118.5(3) ?
N6 C47 C48 . 118.9(3) ?
C52 C47 C48 . 122.5(3) ?
C49 C48 C47 . 117.5(4) ?
C49 C48 C53 . 122.7(4) ?
C47 C48 C53 . 119.8(4) ?
C50 C49 C48 . 121.2(4) ?
C50 C49 H49 . 119.4 ?
C48 C49 H49 . 119.4 ?
C49 C50 C51 . 120.8(4) ?
C49 C50 H50 . 119.6 ?
C51 C50 H50 . 119.6 ?
C50 C51 C52 . 120.6(4) ?
C50 C51 H51 . 119.7 ?
C52 C51 H51 . 119.7 ?
C51 C52 C47 . 117.5(4) ?
C51 C52 C54 . 122.0(4) ?
C47 C52 C54 . 120.5(3) ?
C48 C53 H53A . 109.5 ?
C48 C53 H53B . 109.5 ?
H53A C53 H53B . 109.5 ?
C48 C53 H53C . 109.5 ?
H53A C53 H53C . 109.5 ?
H53B C53 H53C . 109.5 ?
C52 C54 H54A . 109.5 ?
C52 C54 H54B . 109.5 ?
H54A C54 H54B . 109.5 ?
C52 C54 H54C . 109.5 ?
H54A C54 H54C . 109.5 ?
H54B C54 H54C . 109.5 ?
C58 O1 C55 . 106.2(6) ?
O1 C55 C56 . 100.9(7) ?
O1 C55 H55A . 111.6 ?
C56 C55 H55A . 111.6 ?
O1 C55 H55B . 111.6 ?
C56 C55 H55B . 111.6 ?
H55A C55 H55B . 109.4 ?
C57 C56 C55 . 96.1(7) ?
C57 C56 H56A . 112.5 ?
C55 C56 H56A . 112.5 ?
C57 C56 H56B . 112.5 ?
C55 C56 H56B . 112.5 ?
H56A C56 H56B . 110.0 ?
C56 C57 C58 . 99.7(8) ?
C56 C57 H57A . 111.8 ?
C58 C57 H57A . 111.8 ?
C56 C57 H57B . 111.8 ?
C58 C57 H57B . 111.8 ?
H57A C57 H57B . 109.5 ?
O1 C58 C57 . 103.5(7) ?
O1 C58 H58A . 111.1 ?
C57 C58 H58A . 111.1 ?
O1 C58 H58B . 111.1 ?
C57 C58 H58B . 111.1 ?
H58A C58 H58B . 109.0 ?
C58' O1' C55' . 106.3(6) ?
O1' C55' C56' . 101.2(7) ?
O1' C55' H55C . 111.5 ?
C56' C55' H55C . 111.5 ?
O1' C55' H55D . 111.5 ?
C56' C55' H55D . 111.5 ?
H55C C55' H55D . 109.4 ?
C57' C56' C55' . 96.2(7) ?
C57' C56' H56C . 112.5 ?
C55' C56' H56C . 112.5 ?
C57' C56' H56D . 112.5 ?
C55' C56' H56D . 112.5 ?
H56C C56' H56D . 110.0 ?
C56' C57' C58' . 99.4(8) ?
C56' C57' H57C . 111.9 ?
C58' C57' H57C . 111.9 ?
C56' C57' H57D . 111.9 ?
C58' C57' H57D . 111.9 ?
H57C C57' H57D . 109.6 ?
O1' C58' C57' . 103.2(7) ?
O1' C58' H58C . 111.1 ?
C57' C58' H58C . 111.1 ?
O1' C58' H58D . 111.1 ?
C57' C58' H58D . 111.1 ?
H58C C58' H58D . 109.1 ?
C59 O2 C62 . 111(2) ?
O2 C59 C60 . 105.8(18) ?
O2 C59 H59A . 110.6 ?
C60 C59 H59A . 110.6 ?
O2 C59 H59B . 110.6 ?
C60 C59 H59B . 110.6 ?
H59A C59 H59B . 108.7 ?
C59 C60 C61 . 105.2(10) ?
C59 C60 H60A . 110.7 ?
C61 C60 H60A . 110.7 ?
C59 C60 H60B . 110.7 ?
C61 C60 H60B . 110.7 ?
H60A C60 H60B . 108.8 ?
C62 C61 C60 . 103.6(9) ?
C62 C61 H61A . 111.0 ?
C60 C61 H61A . 111.0 ?
C62 C61 H61B . 111.0 ?
C60 C61 H61B . 111.0 ?
H61A C61 H61B . 109.0 ?
O2 C62 C61 . 105.7(17) ?
O2 C62 H62A . 110.6 ?
C61 C62 H62A . 110.6 ?
O2 C62 H62B . 110.6 ?
C61 C62 H62B . 110.6 ?
H62A C62 H62B . 108.7 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Nb1 C3 . 2.045(4) y
Nb1 C5 . 2.061(4) y
Nb1 C6 . 2.109(4) y
Nb1 C4 . 2.112(4) y
Nb1 N1 . 2.259(2) y
Nb1 N2 . 2.261(2) y
N1 C1 . 1.319(4) y
N1 C7 . 1.441(4) y
N2 C2 . 1.312(4) y
N2 C15 . 1.436(4) y
N3 C3 . 1.196(4) y
N3 C23 . 1.388(4) y
N4 C4 . 1.174(4) y
N4 C31 . 1.399(4) y
N5 C5 . 1.193(4) y
N5 C39 . 1.383(4) y
N6 C6 . 1.175(4) y
N6 C47 . 1.382(4) y
C1 C2 . 1.446(4) y
C1 C2 2_666 1.458(4) y
C7 C8 . 1.396(5) ?
C7 C12 . 1.396(5) ?
C8 C9 . 1.405(6) ?
C8 C13 . 1.494(6) ?
C9 C10 . 1.352(8) ?
C9 H9 . 0.9500 ?
C10 C11 . 1.361(8) ?
C10 H10 . 0.9500 ?
C11 C12 . 1.402(6) ?
C11 H11 . 0.9500 ?
C12 C14 . 1.486(6) ?
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 C16 . 1.396(5) ?
C15 C20 . 1.403(5) ?
C16 C17 . 1.403(6) ?
C16 C21 . 1.489(6) ?
C17 C18 . 1.379(7) ?
C17 H17 . 0.9500 ?
C18 C19 . 1.352(7) ?
C18 H18 . 0.9500 ?
C19 C20 . 1.395(6) ?
C19 H19 . 0.9500 ?
C20 C22 . 1.494(6) ?
C21 H21A . 0.9800 ?
C21 H21B . 0.9800 ?
C21 H21C . 0.9800 ?
C22 H22A . 0.9800 ?
C22 H22B . 0.9800 ?
C22 H22C . 0.9800 ?
C23 C28 . 1.400(4) ?
C23 C24 . 1.403(4) ?
C24 C25 . 1.378(5) ?
C24 C29 . 1.504(5) ?
C25 C26 . 1.378(5) ?
C25 H25 . 0.9500 ?
C26 C27 . 1.383(5) ?
C26 H26 . 0.9500 ?
C27 C28 . 1.376(4) ?
C27 H27 . 0.9500 ?
C28 C30 . 1.505(4) ?
C29 H29A . 0.9800 ?
C29 H29B . 0.9800 ?
C29 H29C . 0.9800 ?
C30 H30A . 0.9800 ?
C30 H30B . 0.9800 ?
C30 H30C . 0.9800 ?
C31 C32 . 1.393(5) ?
C31 C36 . 1.400(5) ?
C32 C33 . 1.377(5) ?
C32 C37 . 1.506(5) ?
C33 C34 . 1.375(6) ?
C33 H33 . 0.9500 ?
C34 C35 . 1.375(6) ?
C34 H34 . 0.9500 ?
C35 C36 . 1.388(5) ?
C35 H35 . 0.9500 ?
C36 C38 . 1.501(5) ?
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 C44 . 1.389(5) ?
C39 C40 . 1.402(5) ?
C40 C41 . 1.380(5) ?
C40 C45 . 1.502(5) ?
C41 C42 . 1.378(6) ?
C41 H41 . 0.9500 ?
C42 C43 . 1.369(6) ?
C42 H42 . 0.9500 ?
C43 C44 . 1.378(5) ?
C43 H43 . 0.9500 ?
C44 C46 . 1.507(5) ?
C45 H45A . 0.9800 ?
C45 H45B . 0.9800 ?
C45 H45C . 0.9800 ?
C46 H46A . 0.9800 ?
C46 H46B . 0.9800 ?
C46 H46C . 0.9800 ?
C47 C52 . 1.389(5) ?
C47 C48 . 1.398(5) ?
C48 C49 . 1.377(5) ?
C48 C53 . 1.501(5) ?
C49 C50 . 1.365(6) ?
C49 H49 . 0.9500 ?
C50 C51 . 1.377(6) ?
C50 H50 . 0.9500 ?
C51 C52 . 1.387(5) ?
C51 H51 . 0.9500 ?
C52 C54 . 1.504(5) ?
C53 H53A . 0.9800 ?
C53 H53B . 0.9800 ?
C53 H53C . 0.9800 ?
C54 H54A . 0.9800 ?
C54 H54B . 0.9800 ?
C54 H54C . 0.9800 ?
O1 C58 . 1.439(8) ?
O1 C55 . 1.489(8) ?
C55 C56 . 1.539(8) ?
C55 H55A . 0.9900 ?
C55 H55B . 0.9900 ?
C56 C57 . 1.449(9) ?
C56 H56A . 0.9900 ?
C56 H56B . 0.9900 ?
C57 C58 . 1.510(8) ?
C57 H57A . 0.9900 ?
C57 H57B . 0.9900 ?
C58 H58A . 0.9900 ?
C58 H58B . 0.9900 ?
O1' C58' . 1.439(8) ?
O1' C55' . 1.489(8) ?
C55' C56' . 1.539(8) ?
C55' H55C . 0.9900 ?
C55' H55D . 0.9900 ?
C56' C57' . 1.450(9) ?
C56' H56C . 0.9900 ?
C56' H56D . 0.9900 ?
C57' C58' . 1.510(8) ?
C57' H57C . 0.9900 ?
C57' H57D . 0.9900 ?
C58' H58C . 0.9900 ?
C58' H58D . 0.9900 ?
O2 C59 . 1.35(2) ?
O2 C62 . 1.37(2) ?
C59 C60 . 1.488(12) ?
C59 H59A . 0.9900 ?
C59 H59B . 0.9900 ?
C60 C61 . 1.505(15) ?
C60 H60A . 0.9900 ?
C60 H60B . 0.9900 ?
C61 C62 . 1.491(12) ?
C61 H61A . 0.9900 ?
C61 H61B . 0.9900 ?
C62 H62A . 0.9900 ?
C62 H62B . 0.9900 ?
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_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
C7 N1 C1 C2 . . 179.4(3)
Nb1 N1 C1 C2 . . 6.3(3)
C7 N1 C1 C2 . 2_666 -1.4(6)
Nb1 N1 C1 C2 . 2_666 -174.5(4)
C15 N2 C2 C1 . . -177.9(3)
Nb1 N2 C2 C1 . . -5.7(3)
C15 N2 C2 C1 . 2_666 2.1(7)
Nb1 N2 C2 C1 . 2_666 174.2(4)
N1 C1 C2 N2 . . -0.5(4)
C2 C1 C2 N2 2_666 . 180.0(4)
N1 C1 C2 C1 . 2_666 179.6(3)
C2 C1 C2 C1 2_666 2_666 0.004000
C1 N1 C7 C8 . . 110.8(3)
Nb1 N1 C7 C8 . . -77.9(4)
C1 N1 C7 C12 . . -71.3(4)
Nb1 N1 C7 C12 . . 99.9(3)
C12 C7 C8 C9 . . 1.1(5)
N1 C7 C8 C9 . . 179.0(3)
C12 C7 C8 C13 . . -177.9(3)
N1 C7 C8 C13 . . -0.1(5)
C7 C8 C9 C10 . . 0.8(7)
C13 C8 C9 C10 . . 179.8(5)
C8 C9 C10 C11 . . -1.5(8)
C9 C10 C11 C12 . . 0.2(8)
C8 C7 C12 C11 . . -2.3(5)
N1 C7 C12 C11 . . 179.9(3)
C8 C7 C12 C14 . . 174.9(3)
N1 C7 C12 C14 . . -3.0(5)
C10 C11 C12 C7 . . 1.7(6)
C10 C11 C12 C14 . . -175.5(4)
C2 N2 C15 C16 . . 75.4(4)
Nb1 N2 C15 C16 . . -95.2(3)
C2 N2 C15 C20 . . -110.6(4)
Nb1 N2 C15 C20 . . 78.8(4)
C20 C15 C16 C17 . . 1.6(5)
N2 C15 C16 C17 . . 175.4(3)
C20 C15 C16 C21 . . -176.9(3)
N2 C15 C16 C21 . . -3.2(5)
C15 C16 C17 C18 . . -0.6(6)
C21 C16 C17 C18 . . 178.0(4)
C16 C17 C18 C19 . . 0.0(8)
C17 C18 C19 C20 . . -0.4(8)
C18 C19 C20 C15 . . 1.4(6)
C18 C19 C20 C22 . . -177.8(4)
C16 C15 C20 C19 . . -2.0(5)
N2 C15 C20 C19 . . -175.8(3)
C16 C15 C20 C22 . . 177.2(3)
N2 C15 C20 C22 . . 3.4(5)
C3 N3 C23 C28 . . -17.5(13)
C3 N3 C23 C24 . . 162.2(11)
N3 C23 C24 C25 . . -178.5(3)
C28 C23 C24 C25 . . 1.2(5)
N3 C23 C24 C29 . . 1.3(5)
C28 C23 C24 C29 . . -179.0(3)
C23 C24 C25 C26 . . -1.3(5)
C29 C24 C25 C26 . . 178.9(4)
C24 C25 C26 C27 . . 0.7(6)
C25 C26 C27 C28 . . 0.1(5)
C26 C27 C28 C23 . . -0.2(5)
C26 C27 C28 C30 . . 179.1(3)
N3 C23 C28 C27 . . 179.2(3)
C24 C23 C28 C27 . . -0.5(5)
N3 C23 C28 C30 . . -0.1(5)
C24 C23 C28 C30 . . -179.7(3)
N4 C31 C32 C33 . . 178.3(3)
C36 C31 C32 C33 . . -1.2(5)
N4 C31 C32 C37 . . -2.1(5)
C36 C31 C32 C37 . . 178.5(3)
C31 C32 C33 C34 . . 0.5(6)
C37 C32 C33 C34 . . -179.2(4)
C32 C33 C34 C35 . . 0.1(6)
C33 C34 C35 C36 . . -0.1(7)
C34 C35 C36 C31 . . -0.5(6)
C34 C35 C36 C38 . . 179.9(4)
C32 C31 C36 C35 . . 1.2(5)
N4 C31 C36 C35 . . -178.3(3)
C32 C31 C36 C38 . . -179.2(3)
N4 C31 C36 C38 . . 1.3(5)
C5 N5 C39 C44 . . 8.1(16)
C5 N5 C39 C40 . . -170.7(13)
N5 C39 C40 C41 . . 179.9(3)
C44 C39 C40 C41 . . 1.1(5)
N5 C39 C40 C45 . . 1.0(5)
C44 C39 C40 C45 . . -177.7(4)
C39 C40 C41 C42 . . -0.7(6)
C45 C40 C41 C42 . . 178.1(4)
C40 C41 C42 C43 . . -0.3(7)
C41 C42 C43 C44 . . 1.1(7)
C42 C43 C44 C39 . . -0.7(6)
C42 C43 C44 C46 . . -179.7(4)
N5 C39 C44 C43 . . -179.2(3)
C40 C39 C44 C43 . . -0.5(5)
N5 C39 C44 C46 . . -0.2(5)
C40 C39 C44 C46 . . 178.5(3)
C6 N6 C47 C52 . . 171.4(16)
C6 N6 C47 C48 . . -9.8(19)
N6 C47 C48 C49 . . -179.5(3)
C52 C47 C48 C49 . . -0.7(5)
N6 C47 C48 C53 . . -1.6(5)
C52 C47 C48 C53 . . 177.2(4)
C47 C48 C49 C50 . . -0.2(6)
C53 C48 C49 C50 . . -178.1(4)
C48 C49 C50 C51 . . 0.8(6)
C49 C50 C51 C52 . . -0.5(6)
C50 C51 C52 C47 . . -0.4(5)
C50 C51 C52 C54 . . 178.8(4)
N6 C47 C52 C51 . . 179.8(3)
C48 C47 C52 C51 . . 1.0(5)
N6 C47 C52 C54 . . 0.6(5)
C48 C47 C52 C54 . . -178.2(3)
C58 O1 C55 C56 . . 23.2(14)
O1 C55 C56 C57 . . -49.1(13)
C55 C56 C57 C58 . . 55.7(14)
C55 O1 C58 C57 . . 10.8(16)
C56 C57 C58 O1 . . -43.2(15)
C58' O1' C55' C56' . . 21.5(14)
O1' C55' C56' C57' . . -48.3(13)
C55' C56' C57' C58' . . 56.1(14)
C55' O1' C58' C57' . . 12.8(16)
C56' C57' C58' O1' . . -44.7(15)
C62 O2 C59 C60 . . 29(3)
O2 C59 C60 C61 . . -15(4)
C59 C60 C61 C62 . . -2(6)
C59 O2 C62 C61 . . -31(4)
C60 C61 C62 O2 . . 19(5)
