#------------------------------------------------------------------------------
#$Date: 2019-12-27 19:55:22 +0200 (Fri, 27 Dec 2019) $
#$Revision: 246240 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/19/2311999.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_2311999
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)10 (C36 H36 N4)]'
_chemical_formula_moiety         'C126 H126 N14 Nb2'
_chemical_formula_sum            'C126 H126 N14 Nb2'
_chemical_formula_weight         2022.22
_chemical_name_systematic
;
Bis[μ-N,N',N'',N'''-tetrakis(2,6-\
dimethylphenyl)squaramidinato(2-)]bis[pentakis(2,6-dimethylphenyl
isocyanide)niobium(I)]
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 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                90
_cell_angle_beta                 97.655(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   32.077(5)
_cell_length_b                   15.830(2)
_cell_length_c                   24.815(4)
_cell_measurement_reflns_used    3690
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      23.52
_cell_measurement_theta_min      2.26
_cell_volume                     12488(3)
_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 0.936
_diffrn_measured_fraction_theta_max 0.936
_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  0.0511
_diffrn_reflns_av_unetI/netI     0.0830
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            22038
_diffrn_reflns_theta_full        25.075
_diffrn_reflns_theta_max         25.075
_diffrn_reflns_theta_min         1.437
_diffrn_source                   'normal-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.233
_exptl_absorpt_correction_T_max  0.9550
_exptl_absorpt_correction_T_min  0.8926
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 1996)
;
_exptl_crystal_colour            green-black
_exptl_crystal_density_diffrn    1.076
_exptl_crystal_description       plate
_exptl_crystal_F_000             4248
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.383
_refine_diff_density_min         -0.253
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     773
_refine_ls_number_reflns         10394
_refine_ls_number_restraints     462
_refine_ls_restrained_S_all      0.987
_refine_ls_R_factor_all          0.1024
_refine_ls_R_factor_gt           0.0549
_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)+(0.0754P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1263
_refine_ls_wR_factor_ref         0.1444
_reflns_number_gt                6478
_reflns_number_total             10394
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            qf3033sup1.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2311999
_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   0.893
_shelx_estimated_absorpt_t_max   0.955
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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 0.11101(2) 0.48958(2) 0.98057(2) 0.03672(13) Uani d 1 . .
N N1 0.04468(9) 0.4410(2) 0.94357(13) 0.0428(8) Uani d 1 . .
N N2 0.06582(9) 0.55025(19) 1.03720(12) 0.0369(7) Uani d 1 . .
N N3 0.19727(12) 0.5470(2) 0.93368(16) 0.0600(10) Uani d 1 . .
N N4 0.18134(10) 0.5429(2) 1.08353(14) 0.0499(9) Uani d 1 . .
N N5 0.14160(10) 0.3377(2) 0.90392(15) 0.0499(9) Uani d 1 . .
N N6 0.13805(10) 0.3208(2) 1.05731(15) 0.0480(9) Uani d 1 . .
C C1 0.01683(11) 0.4716(2) 0.97262(15) 0.0360(9) Uani d 1 . .
C C2 0.02745(11) 0.5256(2) 1.01901(15) 0.0353(9) Uani d 1 . .
C C3 0.16549(13) 0.5279(2) 0.95014(17) 0.0436(10) Uani d 1 . .
C C4 0.15651(11) 0.5265(2) 1.04569(16) 0.0392(9) Uani d 1 . .
C C5 0.13066(11) 0.3942(3) 0.92927(17) 0.0412(10) Uani d 1 . .
C C6 0.12637(11) 0.3801(3) 1.03103(16) 0.0394(9) Uani d 1 . .
C C8 0.0355(10) 0.3598(7) 0.9174(5) 0.041(2) Uani d 0.430(7) A 1
C C9 0.0264(9) 0.2836(10) 0.9428(6) 0.049(3) Uani d 0.430(7) A 1
C C10 0.0192(8) 0.2101(10) 0.9109(6) 0.079(4) Uani d 0.430(7) A 1
H H10 0.012406 0.158791 0.927615 0.094 Uiso calc 0.430(7) A 1
C C11 0.0218(6) 0.2110(9) 0.8548(6) 0.084(4) Uani d 0.430(7) A 1
H H11 0.017064 0.160482 0.834290 0.100 Uiso calc 0.430(7) A 1
C C12 0.0313(8) 0.2860(10) 0.8290(6) 0.083(4) Uani d 0.430(7) A 1
H H12 0.033698 0.287014 0.791227 0.100 Uiso calc 0.430(7) A 1
C C13 0.0372(6) 0.3595(8) 0.8606(5) 0.046(3) Uani d 0.430(7) A 1
C C14 0.0222(12) 0.282(2) 1.0021(7) 0.063(4) Uani d 0.430(7) A 1
H H14A 0.047974 0.304354 1.022962 0.094 Uiso calc 0.430(7) A 1
H H14B 0.017459 0.224223 1.013488 0.094 Uiso calc 0.430(7) A 1
H H14C -0.001732 0.317658 1.008756 0.094 Uiso calc 0.430(7) A 1
C C15 0.0452(7) 0.4396(11) 0.8316(8) 0.063(3) Uani d 0.430(7) A 1
H H15A 0.022617 0.480050 0.835061 0.094 Uiso calc 0.430(7) A 1
H H15B 0.046218 0.427519 0.793060 0.094 Uiso calc 0.430(7) A 1
H H15C 0.072192 0.463735 0.847712 0.094 Uiso calc 0.430(7) A 1
C C8' 0.0339(7) 0.3790(5) 0.9015(3) 0.041(2) Uani d 0.570(7) A 5
C C9' 0.0261(6) 0.2992(7) 0.9210(4) 0.049(3) Uani d 0.570(7) A 5
C C10' 0.0197(5) 0.2332(8) 0.8825(5) 0.079(4) Uani d 0.570(7) A 5
H H10' 0.014203 0.177333 0.893628 0.094 Uiso calc 0.570(7) A 5
C C11' 0.0215(4) 0.2511(7) 0.8279(5) 0.084(4) Uani d 0.570(7) A 5
H H11' 0.016482 0.206766 0.802081 0.100 Uiso calc 0.570(7) A 5
C C12' 0.0302(5) 0.3314(7) 0.8099(5) 0.083(4) Uani d 0.570(7) A 5
H H12' 0.031684 0.340935 0.772420 0.100 Uiso calc 0.570(7) A 5
C C13' 0.0369(4) 0.3979(6) 0.8469(4) 0.046(3) Uani d 0.570(7) A 5
C C14' 0.0263(9) 0.2789(16) 0.9802(5) 0.063(4) Uani d 0.570(7) A 5
H H14D 0.052469 0.299260 1.000912 0.094 Uiso calc 0.570(7) A 5
H H14E 0.024130 0.217617 0.984690 0.094 Uiso calc 0.570(7) A 5
H H14F 0.002269 0.306539 0.993459 0.094 Uiso calc 0.570(7) A 5
C C15' 0.0452(5) 0.4856(7) 0.8286(6) 0.063(3) Uani d 0.570(7) A 5
H H15D 0.030193 0.526137 0.848859 0.094 Uiso calc 0.570(7) A 5
H H15E 0.035325 0.490989 0.789634 0.094 Uiso calc 0.570(7) A 5
H H15F 0.075446 0.497160 0.835292 0.094 Uiso calc 0.570(7) A 5
C C16 0.07426(11) 0.5846(3) 1.09123(16) 0.0420(10) Uani d 1 . .
C C17 0.07078(13) 0.5331(3) 1.13580(18) 0.0549(12) Uani d 1 . .
C C18 0.08118(16) 0.5678(4) 1.1880(2) 0.0786(16) Uani d 1 . .
H H18 0.078891 0.534016 1.219111 0.094 Uiso calc 1 . .
C C19 0.09474(16) 0.6509(4) 1.1946(2) 0.0847(18) Uani d 1 . .
H H19 0.101076 0.674062 1.230109 0.102 Uiso calc 1 . .
C C20 0.09887(14) 0.6983(4) 1.1511(2) 0.0727(15) Uani d 1 . .
H H20 0.108911 0.754551 1.156327 0.087 Uiso calc 1 . .
C C21 0.08891(13) 0.6678(3) 1.0982(2) 0.0564(12) Uani d 1 . .
C C22 0.05723(16) 0.4428(3) 1.1288(2) 0.0740(15) Uani d 1 . .
H H22A 0.028016 0.440492 1.111220 0.111 Uiso calc 1 . .
H H22B 0.059411 0.415370 1.164422 0.111 Uiso calc 1 . .
H H22C 0.075398 0.413516 1.106035 0.111 Uiso calc 1 . .
C C23 0.09445(16) 0.7228(3) 1.0511(2) 0.0769(16) Uani d 1 . .
H H23A 0.106432 0.777092 1.064364 0.115 Uiso calc 1 . .
H H23B 0.067100 0.732299 1.029247 0.115 Uiso calc 1 . .
H H23C 0.113478 0.695305 1.028760 0.115 Uiso calc 1 . .
C C24 0.23068(13) 0.5715(3) 0.9067(2) 0.0522(11) Uani d 1 . .
C C25 0.22221(15) 0.6082(3) 0.8558(2) 0.0617(13) Uani d 1 . .
C C26 0.25588(19) 0.6324(3) 0.8300(2) 0.0801(16) Uani d 1 . .
H H26 0.250920 0.657956 0.795068 0.096 Uiso calc 1 . .
C C27 0.2964(2) 0.6198(4) 0.8541(3) 0.0875(19) Uani d 1 . .
H H27 0.319088 0.636749 0.835677 0.105 Uiso calc 1 . .
C C28 0.30469(15) 0.5831(3) 0.9045(3) 0.0777(17) Uani d 1 . .
H H28 0.332990 0.575502 0.920724 0.093 Uiso calc 1 . .
C C29 0.27134(15) 0.5566(3) 0.9325(2) 0.0632(13) Uani d 1 . .
C C30 0.17781(16) 0.6246(3) 0.8284(2) 0.0800(16) Uani d 1 . .
H H30A 0.163339 0.662148 0.851231 0.120 Uiso calc 1 . .
H H30B 0.162537 0.570936 0.823299 0.120 Uiso calc 1 . .
H H30C 0.178880 0.651206 0.792966 0.120 Uiso calc 1 . .
C C31 0.27966(17) 0.5121(3) 0.9868(3) 0.0856(17) Uani d 1 . .
H H31A 0.264747 0.541501 1.013302 0.128 Uiso calc 1 . .
H H31B 0.309925 0.512470 0.999493 0.128 Uiso calc 1 . .
H H31C 0.269685 0.453670 0.982848 0.128 Uiso calc 1 . .
C C32 0.21258(11) 0.5657(3) 1.12518(17) 0.0435(10) Uani d 1 . .
C C33 0.23594(14) 0.6372(3) 1.11786(18) 0.0562(12) Uani d 1 . .
C C34 0.26788(16) 0.6569(3) 1.1595(2) 0.0782(16) Uani d 1 . .
H H34 0.284997 0.705037 1.155943 0.094 Uiso calc 1 . .
C C35 0.27522(16) 0.6085(3) 1.2055(2) 0.0752(15) Uani d 1 . .
H H35 0.297612 0.622822 1.233018 0.090 Uiso calc 1 . .
C C36 0.25077(14) 0.5400(3) 1.21227(18) 0.0598(12) Uani d 1 . .
H H36 0.255600 0.508396 1.245067 0.072 Uiso calc 1 . .
C C37 0.21904(13) 0.5158(3) 1.17208(17) 0.0517(11) Uani d 1 . .
C C38 0.22611(16) 0.6916(3) 1.0681(2) 0.0761(15) Uani d 1 . .
H H38A 0.196733 0.710177 1.064873 0.114 Uiso calc 1 . .
H H38B 0.230562 0.659100 1.035783 0.114 Uiso calc 1 . .
H H38C 0.244634 0.741124 1.071316 0.114 Uiso calc 1 . .
C C39 0.19141(16) 0.4412(3) 1.1790(2) 0.0798(16) Uani d 1 . .
H H39A 0.192979 0.427466 1.217751 0.120 Uiso calc 1 . .
H H39B 0.200909 0.392608 1.159440 0.120 Uiso calc 1 . .
H H39C 0.162282 0.454815 1.164423 0.120 Uiso calc 1 . .
C C40 0.15562(12) 0.2774(3) 0.86965(18) 0.0478(11) Uani d 1 . .
C C41 0.15487(14) 0.1917(3) 0.8852(2) 0.0605(13) Uani d 1 . .
C C42 0.17149(17) 0.1336(3) 0.8512(3) 0.0813(16) Uani d 1 . .
H H42 0.172977 0.075478 0.860733 0.098 Uiso calc 1 . .
C C43 0.18571(19) 0.1603(4) 0.8040(3) 0.0940(19) Uani d 1 . .
H H43 0.195791 0.119527 0.780774 0.113 Uiso calc 1 . .
C C44 0.18570(16) 0.2437(4) 0.7897(2) 0.0753(15) Uani d 1 . .
H H44 0.196412 0.260102 0.757344 0.090 Uiso calc 1 . .
C C45 0.17022(13) 0.3044(3) 0.82190(19) 0.0573(12) Uani d 1 . .
C C46 0.13898(16) 0.1665(3) 0.9369(2) 0.0768(15) Uani d 1 . .
H H46A 0.137305 0.104734 0.938756 0.115 Uiso calc 1 . .
H H46B 0.110978 0.190715 0.937850 0.115 Uiso calc 1 . .
H H46C 0.158262 0.187394 0.968012 0.115 Uiso calc 1 . .
C C47 0.17069(15) 0.3965(3) 0.8075(2) 0.0734(14) Uani d 1 . .
H H47A 0.142717 0.420719 0.808821 0.110 Uiso calc 1 . .
H H47B 0.178310 0.402952 0.770777 0.110 Uiso calc 1 . .
H H47C 0.191338 0.426044 0.833546 0.110 Uiso calc 1 . .
C C48 0.16300(13) 0.2566(3) 1.08325(17) 0.0483(11) Uani d 1 . .
C C49 0.20542(13) 0.2554(3) 1.07676(18) 0.0510(11) Uani d 1 . .
C C50 0.22961(14) 0.1910(3) 1.1029(2) 0.0629(13) Uani d 1 . .
H H50 0.258806 0.188371 1.099967 0.075 Uiso calc 1 . .
C C51 0.21204(16) 0.1307(3) 1.1332(2) 0.0678(14) Uani d 1 . .
H H51 0.229002 0.086266 1.149847 0.081 Uiso calc 1 . .
C C52 0.17053(16) 0.1346(3) 1.1393(2) 0.0693(14) Uani d 1 . .
H H52 0.159028 0.093438 1.160954 0.083 Uiso calc 1 . .
C C53 0.14477(14) 0.1976(3) 1.1144(2) 0.0647(13) Uani d 1 . .
C C54 0.22421(13) 0.3223(3) 1.0446(2) 0.0665(14) Uani d 1 . .
H H54A 0.210272 0.321568 1.007004 0.100 Uiso calc 1 . .
H H54B 0.254325 0.311321 1.045103 0.100 Uiso calc 1 . .
H H54C 0.220316 0.377787 1.060765 0.100 Uiso calc 1 . .
C C55 0.09883(17) 0.2029(4) 1.1206(3) 0.121(3) Uani d 1 . .
H H55A 0.092441 0.259468 1.133293 0.182 Uiso calc 1 . .
H H55B 0.092204 0.160743 1.147139 0.182 Uiso calc 1 . .
H H55C 0.081906 0.191894 1.085449 0.182 Uiso calc 1 . .
C C7 0.099(8) 0.609(3) 0.933(3) 0.046(3) Uani d 0.067(3) B 1
N N7 0.097(2) 0.6814(17) 0.9198(19) 0.049(3) Uani d 0.067(3) B 1
C C56 0.0849(14) 0.7695(17) 0.9243(13) 0.082(3) Uani d 0.067(3) B 1
C C57 0.1154(13) 0.826(3) 0.9496(16) 0.084(4) Uani d 0.067(3) B 1
C C58 0.1033(19) 0.912(3) 0.954(2) 0.130(6) Uani d 0.067(3) B 1
H H58 0.123482 0.950674 0.970656 0.156 Uiso calc 0.067(3) B 1
C C59 0.063(2) 0.941(3) 0.934(3) 0.149(6) Uani d 0.067(3) B 1
H H59 0.055810 0.998920 0.937324 0.179 Uiso calc 0.067(3) B 1
C C60 0.0345(16) 0.882(3) 0.909(3) 0.142(6) Uani d 0.067(3) B 1
H H60 0.007037 0.901199 0.895707 0.170 Uiso calc 0.067(3) B 1
C C61 0.0441(14) 0.795(3) 0.904(2) 0.114(5) Uani d 0.067(3) B 1
C C62 0.1607(14) 0.812(5) 0.975(2) 0.068(4) Uani d 0.067(3) B 1
H H62A 0.172595 0.866370 0.988740 0.102 Uiso calc 0.067(3) B 1
H H62B 0.161653 0.771646 1.004501 0.102 Uiso calc 0.067(3) B 1
H H62C 0.177001 0.790896 0.946965 0.102 Uiso calc 0.067(3) B 1
C C63 0.011(4) 0.735(8) 0.876(3) 0.136(7) Uani d 0.067(3) B 1
H H63A -0.014840 0.765533 0.864907 0.204 Uiso calc 0.067(3) B 1
H H63B 0.021528 0.709341 0.844650 0.204 Uiso calc 0.067(3) B 1
H H63C 0.006177 0.690375 0.902222 0.204 Uiso calc 0.067(3) B 1
C C7' 0.092(2) 0.607(3) 0.933(3) 0.046(3) Uani d 0.331(3) B 5
N N7' 0.0917(10) 0.6715(9) 0.9090(9) 0.049(3) Uani d 0.331(3) B 5
C C56' 0.0871(7) 0.7626(10) 0.9009(6) 0.082(3) Uani d 0.331(3) B 5
C C57' 0.1218(7) 0.8145(13) 0.9185(7) 0.084(4) Uani d 0.331(3) B 5
C C58' 0.1159(7) 0.9025(13) 0.9097(8) 0.130(6) Uani d 0.331(3) B 5
H H58' 0.138934 0.938998 0.920918 0.156 Uiso calc 0.331(3) B 5
C C59' 0.0785(6) 0.9387(12) 0.8855(8) 0.149(6) Uani d 0.331(3) B 5
H H59' 0.075713 0.998074 0.880839 0.179 Uiso calc 0.331(3) B 5
C C60' 0.0451(6) 0.8839(12) 0.8685(8) 0.142(6) Uani d 0.331(3) B 5
H H60' 0.019317 0.906784 0.851430 0.170 Uiso calc 0.331(3) B 5
C C61' 0.0487(7) 0.7951(11) 0.8761(7) 0.114(5) Uani d 0.331(3) B 5
C C62' 0.1600(9) 0.765(2) 0.9445(11) 0.068(4) Uani d 0.331(3) B 5
H H62D 0.183107 0.804264 0.956016 0.102 Uiso calc 0.331(3) B 5
H H62E 0.152729 0.734218 0.976238 0.102 Uiso calc 0.331(3) B 5
H H62F 0.168647 0.724951 0.918085 0.102 Uiso calc 0.331(3) B 5
C C63' 0.0133(12) 0.735(3) 0.8587(11) 0.136(7) Uani d 0.331(3) B 5
H H63D -0.011387 0.766297 0.842090 0.204 Uiso calc 0.331(3) B 5
H H63E 0.021991 0.694750 0.832107 0.204 Uiso calc 0.331(3) B 5
H H63F 0.006288 0.703668 0.890411 0.204 Uiso calc 0.331(3) B 5
C C7" 0.096(2) 0.6074(19) 0.932(2) 0.046(3) Uani d 0.417(3) B 6
N N7" 0.0852(8) 0.6754(7) 0.9164(7) 0.049(3) Uani d 0.417(3) B 6
C C56" 0.0869(5) 0.7569(8) 0.8900(5) 0.082(3) Uani d 0.417(3) B 6
C C57" 0.1227(5) 0.8071(9) 0.9051(6) 0.084(4) Uani d 0.417(3) B 6
C C58" 0.1236(5) 0.8856(10) 0.8787(6) 0.130(6) Uani d 0.417(3) B 6
H H58" 0.147419 0.921210 0.887541 0.156 Uiso calc 0.417(3) B 6
C C59" 0.0907(5) 0.9130(10) 0.8399(6) 0.149(6) Uani d 0.417(3) B 6
H H59" 0.091979 0.966713 0.823100 0.179 Uiso calc 0.417(3) B 6
C C60" 0.0560(5) 0.8608(10) 0.8263(6) 0.142(6) Uani d 0.417(3) B 6
H H60" 0.033831 0.879280 0.799691 0.170 Uiso calc 0.417(3) B 6
C C61" 0.0529(5) 0.7805(9) 0.8511(6) 0.114(5) Uani d 0.417(3) B 6
C C62" 0.1614(7) 0.7890(16) 0.9466(9) 0.068(4) Uani d 0.417(3) B 6
H H62G 0.180962 0.836760 0.947746 0.102 Uiso calc 0.417(3) B 6
H H62H 0.152729 0.780870 0.982629 0.102 Uiso calc 0.417(3) B 6
H H62I 0.175419 0.737718 0.935976 0.102 Uiso calc 0.417(3) B 6
C C63" 0.0150(8) 0.724(2) 0.8363(10) 0.136(7) Uani d 0.417(3) B 6
H H63G -0.004897 0.752473 0.808647 0.204 Uiso calc 0.417(3) B 6
H H63H 0.023975 0.670710 0.822012 0.204 Uiso calc 0.417(3) B 6
H H63I 0.001420 0.713867 0.868785 0.204 Uiso calc 0.417(3) B 6
C C7Z 0.088(2) 0.603(4) 0.932(3) 0.046(3) Uani d 0.185(3) B 7
N N7Z 0.0840(8) 0.6559(11) 0.8977(9) 0.049(3) Uani d 0.185(3) B 7
C C56Z 0.0915(5) 0.7233(10) 0.8621(7) 0.082(3) Uani d 0.185(3) B 7
C C57Z 0.1208(7) 0.7867(13) 0.8794(9) 0.084(4) Uani d 0.185(3) B 7
C C58Z 0.1249(8) 0.8498(15) 0.8395(11) 0.130(6) Uani d 0.185(3) B 7
H H58Z 0.144201 0.894692 0.848705 0.156 Uiso calc 0.185(3) B 7
C C59Z 0.1019(8) 0.8493(16) 0.7873(11) 0.149(6) Uani d 0.185(3) B 7
H H59Z 0.105583 0.892851 0.762022 0.179 Uiso calc 0.185(3) B 7
C C60Z 0.0736(7) 0.7834(16) 0.7731(10) 0.142(6) Uani d 0.185(3) B 7
H H60Z 0.058082 0.782070 0.737704 0.170 Uiso calc 0.185(3) B 7
C C61Z 0.0677(6) 0.7188(13) 0.8106(8) 0.114(5) Uani d 0.185(3) B 7
C C62Z 0.1454(11) 0.786(3) 0.9363(12) 0.068(4) Uani d 0.185(3) B 7
H H62J 0.164119 0.835414 0.940657 0.102 Uiso calc 0.185(3) B 7
H H62K 0.125727 0.788780 0.963285 0.102 Uiso calc 0.185(3) B 7
H H62L 0.162091 0.734416 0.941510 0.102 Uiso calc 0.185(3) B 7
C C63Z 0.0363(7) 0.6489(17) 0.7950(14) 0.136(7) Uani d 0.185(3) B 7
H H63J 0.023055 0.657286 0.757486 0.204 Uiso calc 0.185(3) B 7
H H63K 0.050857 0.594270 0.797973 0.204 Uiso calc 0.185(3) B 7
H H63L 0.014728 0.649661 0.819467 0.204 Uiso calc 0.185(3) B 7
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'
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
C3 Nb1 C4 . 70.68(15)
C3 Nb1 C5 . 70.12(14)
C4 Nb1 C5 . 115.18(14)
C3 Nb1 C6 . 107.88(14)
C4 Nb1 C6 . 72.34(14)
C5 Nb1 C6 . 73.36(15)
C3 Nb1 C7Z . 78.3(15)
C4 Nb1 C7Z . 109(3)
C5 Nb1 C7Z . 111(2)
C6 Nb1 C7Z . 173.7(15)
C3 Nb1 C7" . 72(2)
C4 Nb1 C7" . 104.9(14)
C5 Nb1 C7" . 109.4(19)
C6 Nb1 C7" . 176.9(14)
C3 Nb1 C7' . 75(2)
C4 Nb1 C7' . 106.5(18)
C5 Nb1 C7' . 111(2)
C6 Nb1 C7' . 176(2)
C3 Nb1 C7 . 70(6)
C4 Nb1 C7 . 103(4)
C5 Nb1 C7 . 109(3)
C6 Nb1 C7 . 175(4)
C3 Nb1 N1 . 135.91(13)
C4 Nb1 N1 . 153.39(13)
C5 Nb1 N1 . 81.83(12)
C6 Nb1 N1 . 95.14(13)
C7Z Nb1 N1 . 81(2)
C7" Nb1 N1 . 86.8(17)
C7' Nb1 N1 . 84.2(19)
C7 Nb1 N1 . 89(6)
C3 Nb1 N2 . 135.25(13)
C4 Nb1 N2 . 81.27(12)
C5 Nb1 N2 . 154.60(13)
C6 Nb1 N2 . 95.30(13)
C7Z Nb1 N2 . 79.1(18)
C7" Nb1 N2 . 83(2)
C7' Nb1 N2 . 80(2)
C7 Nb1 N2 . 84(5)
N1 Nb1 N2 . 76.54(10)
C1 N1 C8' . 122.2(9)
C1 N1 C8 . 117.3(12)
C1 N1 Nb1 . 108.3(2)
C8' N1 Nb1 . 128.9(9)
C8 N1 Nb1 . 126.0(13)
C2 N2 C16 . 119.0(3)
C2 N2 Nb1 . 107.3(2)
C16 N2 Nb1 . 131.0(2)
C3 N3 C24 . 171.1(5)
C4 N4 C32 . 175.2(4)
C5 N5 C40 . 173.6(4)
C6 N6 C48 . 163.3(4)
N1 C1 C2 . 123.6(3)
N1 C1 C2 5_567 146.5(3)
C2 C1 C2 5_567 90.0(3)
N2 C2 C1 . 124.3(3)
N2 C2 C1 5_567 145.7(3)
C1 C2 C1 5_567 90.0(3)
N3 C3 Nb1 . 177.4(4)
N4 C4 Nb1 . 176.2(3)
N5 C5 Nb1 . 175.3(4)
N6 C6 Nb1 . 174.4(3)
C9 C8 C13 . 118.7(9)
C9 C8 N1 . 126.8(11)
C13 C8 N1 . 114.5(11)
C8 C9 C10 . 118.9(12)
C8 C9 C14 . 120(2)
C10 C9 C14 . 120.8(19)
C11 C10 C9 . 121.3(12)
C11 C10 H10 . 119.3
C9 C10 H10 . 119.3
C12 C11 C10 . 120.5(12)
C12 C11 H11 . 119.7
C10 C11 H11 . 119.7
C13 C12 C11 . 117.9(12)
C13 C12 H12 . 121.1
C11 C12 H12 . 121.1
C12 C13 C8 . 122.6(10)
C12 C13 C15 . 116.9(14)
C8 C13 C15 . 120.5(14)
C9 C14 H14A . 109.5
C9 C14 H14B . 109.5
H14A C14 H14B . 109.5
C9 C14 H14C . 109.5
H14A C14 H14C . 109.5
H14B C14 H14C . 109.5
C13 C15 H15A . 109.5
C13 C15 H15B . 109.5
H15A C15 H15B . 109.5
C13 C15 H15C . 109.5
H15A C15 H15C . 109.5
H15B C15 H15C . 109.5
C9' C8' C13' . 124.8(7)
C9' C8' N1 . 113.9(7)
C13' C8' N1 . 120.8(8)
C8' C9' C10' . 117.0(8)
C8' C9' C14' . 124.0(13)
C10' C9' C14' . 118.9(12)
C11' C10' C9' . 119.1(10)
C11' C10' H10' . 120.4
C9' C10' H10' . 120.4
C12' C11' C10' . 122.4(10)
C12' C11' H11' . 118.8
C10' C11' H11' . 118.8
C11' C12' C13' . 120.0(9)
C11' C12' H12' . 120.0
C13' C12' H12' . 120.0
C12' C13' C8' . 116.7(8)
C12' C13' C15' . 121.3(9)
C8' C13' C15' . 121.9(9)
C9' C14' H14D . 109.5
C9' C14' H14E . 109.5
H14D C14' H14E . 109.5
C9' C14' H14F . 109.5
H14D C14' H14F . 109.5
H14E C14' H14F . 109.5
C13' C15' H15D . 109.5
C13' C15' H15E . 109.5
H15D C15' H15E . 109.5
C13' C15' H15F . 109.5
H15D C15' H15F . 109.5
H15E C15' H15F . 109.5
C17 C16 C21 . 120.9(4)
C17 C16 N2 . 119.7(4)
C21 C16 N2 . 119.2(4)
C16 C17 C18 . 118.0(5)
C16 C17 C22 . 121.3(4)
C18 C17 C22 . 120.7(5)
C19 C18 C17 . 120.8(5)
C19 C18 H18 . 119.6
C17 C18 H18 . 119.6
C20 C19 C18 . 119.9(5)
C20 C19 H19 . 120.0
C18 C19 H19 . 120.0
C19 C20 C21 . 122.1(5)
C19 C20 H20 . 119.0
C21 C20 H20 . 119.0
C20 C21 C16 . 118.2(5)
C20 C21 C23 . 120.0(5)
C16 C21 C23 . 121.8(4)
C17 C22 H22A . 109.5
C17 C22 H22B . 109.5
H22A C22 H22B . 109.5
C17 C22 H22C . 109.5
H22A C22 H22C . 109.5
H22B C22 H22C . 109.5
C21 C23 H23A . 109.5
C21 C23 H23B . 109.5
H23A C23 H23B . 109.5
C21 C23 H23C . 109.5
H23A C23 H23C . 109.5
H23B C23 H23C . 109.5
C25 C24 N3 . 119.1(4)
C25 C24 C29 . 123.3(4)
N3 C24 C29 . 117.6(5)
C26 C25 C24 . 118.0(5)
C26 C25 C30 . 119.3(5)
C24 C25 C30 . 122.7(4)
C27 C26 C25 . 120.7(6)
C27 C26 H26 . 119.7
C25 C26 H26 . 119.7
C26 C27 C28 . 121.2(5)
C26 C27 H27 . 119.4
C28 C27 H27 . 119.4
C27 C28 C29 . 120.3(5)
C27 C28 H28 . 119.8
C29 C28 H28 . 119.8
C24 C29 C28 . 116.5(5)
C24 C29 C31 . 122.1(4)
C28 C29 C31 . 121.4(5)
C25 C30 H30A . 109.5
C25 C30 H30B . 109.5
H30A C30 H30B . 109.5
C25 C30 H30C . 109.5
H30A C30 H30C . 109.5
H30B C30 H30C . 109.5
C29 C31 H31A . 109.5
C29 C31 H31B . 109.5
H31A C31 H31B . 109.5
C29 C31 H31C . 109.5
H31A C31 H31C . 109.5
H31B C31 H31C . 109.5
C33 C32 N4 . 117.7(4)
C33 C32 C37 . 123.3(4)
N4 C32 C37 . 119.0(4)
C32 C33 C34 . 116.4(4)
C32 C33 C38 . 121.3(4)
C34 C33 C38 . 122.3(4)
C35 C34 C33 . 121.4(5)
C35 C34 H34 . 119.3
C33 C34 H34 . 119.3
C36 C35 C34 . 120.7(4)
C36 C35 H35 . 119.7
C34 C35 H35 . 119.7
C35 C36 C37 . 120.9(4)
C35 C36 H36 . 119.6
C37 C36 H36 . 119.6
C36 C37 C32 . 117.2(4)
C36 C37 C39 . 121.7(4)
C32 C37 C39 . 121.0(4)
C33 C38 H38A . 109.5
C33 C38 H38B . 109.5
H38A C38 H38B . 109.5
C33 C38 H38C . 109.5
H38A C38 H38C . 109.5
H38B C38 H38C . 109.5
C37 C39 H39A . 109.5
C37 C39 H39B . 109.5
H39A C39 H39B . 109.5
C37 C39 H39C . 109.5
H39A C39 H39C . 109.5
H39B C39 H39C . 109.5
N5 C40 C45 . 118.7(4)
N5 C40 C41 . 118.2(4)
C45 C40 C41 . 123.0(4)
C42 C41 C40 . 116.4(5)
C42 C41 C46 . 122.8(5)
C40 C41 C46 . 120.8(4)
C43 C42 C41 . 120.4(5)
C43 C42 H42 . 119.8
C41 C42 H42 . 119.8
C44 C43 C42 . 121.9(5)
C44 C43 H43 . 119.1
C42 C43 H43 . 119.1
C43 C44 C45 . 120.5(5)
C43 C44 H44 . 119.7
C45 C44 H44 . 119.7
C44 C45 C40 . 117.7(5)
C44 C45 C47 . 121.4(5)
C40 C45 C47 . 120.9(4)
C41 C46 H46A . 109.5
C41 C46 H46B . 109.5
H46A C46 H46B . 109.5
C41 C46 H46C . 109.5
H46A C46 H46C . 109.5
H46B C46 H46C . 109.5
C45 C47 H47A . 109.5
C45 C47 H47B . 109.5
H47A C47 H47B . 109.5
C45 C47 H47C . 109.5
H47A C47 H47C . 109.5
H47B C47 H47C . 109.5
C53 C48 C49 . 123.0(4)
C53 C48 N6 . 119.2(4)
C49 C48 N6 . 117.8(4)
C50 C49 C48 . 116.8(4)
C50 C49 C54 . 121.9(4)
C48 C49 C54 . 121.3(4)
C51 C50 C49 . 121.2(4)
C51 C50 H50 . 119.4
C49 C50 H50 . 119.4
C52 C51 C50 . 120.4(4)
C52 C51 H51 . 119.8
C50 C51 H51 . 119.8
C51 C52 C53 . 121.1(5)
C51 C52 H52 . 119.4
C53 C52 H52 . 119.4
C52 C53 C48 . 117.5(4)
C52 C53 C55 . 121.9(5)
C48 C53 C55 . 120.6(4)
C49 C54 H54A . 109.5
C49 C54 H54B . 109.5
H54A C54 H54B . 109.5
C49 C54 H54C . 109.5
H54A C54 H54C . 109.5
H54B C54 H54C . 109.5
C53 C55 H55A . 109.5
C53 C55 H55B . 109.5
H55A C55 H55B . 109.5
C53 C55 H55C . 109.5
H55A C55 H55C . 109.5
H55B C55 H55C . 109.5
N7 C7 Nb1 . 164(6)
C7 N7 C56 . 155(7)
C61 C56 C57 . 122.5(19)
C61 C56 N7 . 120(2)
C57 C56 N7 . 117.9(19)
C56 C57 C58 . 117.3(19)
C56 C57 C62 . 132(4)
C58 C57 C62 . 111(4)
C59 C58 C57 . 123(2)
C59 C58 H58 . 118.6
C57 C58 H58 . 118.6
C60 C59 C58 . 117(2)
C60 C59 H59 . 121.5
C58 C59 H59 . 121.5
C59 C60 C61 . 124(2)
C59 C60 H60 . 118.2
C61 C60 H60 . 118.2
C56 C61 C60 . 116.8(19)
C56 C61 C63 . 122(7)
C60 C61 C63 . 121(7)
C57 C62 H62A . 109.5
C57 C62 H62B . 109.5
H62A C62 H62B . 109.5
C57 C62 H62C . 109.5
H62A C62 H62C . 109.5
H62B C62 H62C . 109.5
C61 C63 H63A . 109.5
C61 C63 H63B . 109.5
H63A C63 H63B . 109.5
C61 C63 H63C . 109.5
H63A C63 H63C . 109.5
H63B C63 H63C . 109.5
N7' C7' Nb1 . 165(6)
C7' N7' C56' . 157(4)
C61' C56' C57' . 122.4(13)
C61' C56' N7' . 119.3(14)
C57' C56' N7' . 118.3(14)
C56' C57' C58' . 116.4(14)
C56' C57' C62' . 112.9(19)
C58' C57' C62' . 131(2)
C59' C58' C57' . 124.0(15)
C59' C58' H58' . 118.0
C57' C58' H58' . 118.0
C58' C59' C60' . 117.2(15)
C58' C59' H59' . 121.4
C60' C59' H59' . 121.4
C59' C60' C61' . 121.9(14)
C59' C60' H60' . 119.0
C61' C60' H60' . 119.0
C56' C61' C60' . 118.1(13)
C56' C61' C63' . 119(2)
C60' C61' C63' . 123(2)
C57' C62' H62D . 109.5
C57' C62' H62E . 109.5
H62D C62' H62E . 109.5
C57' C62' H62F . 109.5
H62D C62' H62F . 109.5
H62E C62' H62F . 109.5
C61' C63' H63D . 109.5
C61' C63' H63E . 109.5
H63D C63' H63E . 109.5
C61' C63' H63F . 109.5
H63D C63' H63F . 109.5
H63E C63' H63F . 109.5
N7" C7" Nb1 . 166(6)
C7" N7" C56" . 159(5)
C57" C56" C61" . 124.3(10)
C57" C56" N7" . 117.6(11)
C61" C56" N7" . 118.1(11)
C56" C57" C58" . 116.4(11)
C56" C57" C62" . 129.3(15)
C58" C57" C62" . 114.3(16)
C59" C58" C57" . 122.1(12)
C59" C58" H58" . 118.9
C57" C58" H58" . 118.9
C60" C59" C58" . 119.3(12)
C60" C59" H59" . 120.4
C58" C59" H59" . 120.4
C59" C60" C61" . 121.8(12)
C59" C60" H60" . 119.1
C61" C60" H60" . 119.1
C56" C61" C60" . 116.1(11)
C56" C61" C63" . 122.4(16)
C60" C61" C63" . 121.4(17)
C57" C62" H62G . 109.5
C57" C62" H62H . 109.5
H62G C62" H62H . 109.5
C57" C62" H62I . 109.5
H62G C62" H62I . 109.5
H62H C62" H62I . 109.5
C61" C63" H63G . 109.5
C61" C63" H63H . 109.5
H63G C63" H63H . 109.5
C61" C63" H63I . 109.5
H63G C63" H63I . 109.5
H63H C63" H63I . 109.5
N7Z C7Z Nb1 . 162(5)
C7Z N7Z C56Z . 163(4)
C61Z C56Z C57Z . 125.3(15)
C61Z C56Z N7Z . 114.2(15)
C57Z C56Z N7Z . 120.5(16)
C56Z C57Z C58Z . 114.1(15)
C56Z C57Z C62Z . 122(2)
C58Z C57Z C62Z . 124(3)
C59Z C58Z C57Z . 123.5(18)
C59Z C58Z H58Z . 118.3
C57Z C58Z H58Z . 118.3
C60Z C59Z C58Z . 118.8(19)
C60Z C59Z H59Z . 120.6
C58Z C59Z H59Z . 120.6
C59Z C60Z C61Z . 120.9(17)
C59Z C60Z H60Z . 119.5
C61Z C60Z H60Z . 119.5
C56Z C61Z C60Z . 117.3(16)
C56Z C61Z C63Z . 122.3(19)
C60Z C61Z C63Z . 120(2)
C57Z C62Z H62J . 109.5
C57Z C62Z H62K . 109.5
H62J C62Z H62K . 109.5
C57Z C62Z H62L . 109.5
H62J C62Z H62L . 109.5
H62K C62Z H62L . 109.5
C61Z C63Z H63J . 109.5
C61Z C63Z H63K . 109.5
H63J C63Z H63K . 109.5
C61Z C63Z H63L . 109.5
H63J C63Z H63L . 109.5
H63K C63Z H63L . 109.5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Nb1 C3 . 2.084(4)
Nb1 C4 . 2.110(4)
Nb1 C5 . 2.124(4)
Nb1 C6 . 2.157(4)
Nb1 C7Z . 2.233(6)
Nb1 C7" . 2.234(5)
Nb1 C7' . 2.234(6)
Nb1 C7 . 2.234(6)
Nb1 N1 . 2.333(3)
Nb1 N2 . 2.354(3)
N1 C1 . 1.312(4)
N1 C8' . 1.441(7)
N1 C8 . 1.454(8)
N2 C2 . 1.312(4)
N2 C16 . 1.439(5)
N3 C3 . 1.187(5)
N3 C24 . 1.393(5)
N4 C4 . 1.177(5)
N4 C32 . 1.388(5)
N5 C5 . 1.174(5)
N5 C40 . 1.391(5)
N6 C6 . 1.174(5)
N6 C48 . 1.396(5)
C1 C2 . 1.438(5)
C1 C2 5_567 1.463(5)
C8 C9 . 1.409(12)
C8 C13 . 1.417(11)
C9 C10 . 1.410(12)
C9 C14 . 1.497(9)
C10 C11 . 1.404(12)
C10 H10 . 0.9500
C11 C12 . 1.403(13)
C11 H11 . 0.9500
C12 C13 . 1.402(12)
C12 H12 . 0.9500
C13 C15 . 1.498(9)
C14 H14A . 0.9800
C14 H14B . 0.9800
C14 H14C . 0.9800
C15 H15A . 0.9800
C15 H15B . 0.9800
C15 H15C . 0.9800
C8' C9' . 1.387(10)
C8' C13' . 1.405(10)
C9' C10' . 1.414(10)
C9' C14' . 1.501(8)
C10' C11' . 1.391(11)
C10' H10' . 0.9500
C11' C12' . 1.388(11)
C11' H11' . 0.9500
C12' C13' . 1.395(10)
C12' H12' . 0.9500
C13' C15' . 1.495(8)
C14' H14D . 0.9800
C14' H14E . 0.9800
C14' H14F . 0.9800
C15' H15D . 0.9800
C15' H15E . 0.9800
C15' H15F . 0.9800
C16 C17 . 1.390(6)
C16 C21 . 1.401(6)
C17 C18 . 1.406(6)
C17 C22 . 1.498(6)
C18 C19 . 1.388(7)
C18 H18 . 0.9500
C19 C20 . 1.336(7)
C19 H19 . 0.9500
C20 C21 . 1.396(6)
C20 H20 . 0.9500
C21 C23 . 1.487(7)
C22 H22A . 0.9800
C22 H22B . 0.9800
C22 H22C . 0.9800
C23 H23A . 0.9800
C23 H23B . 0.9800
C23 H23C . 0.9800
C24 C25 . 1.382(6)
C24 C29 . 1.395(6)
C25 C26 . 1.382(6)
C25 C30 . 1.516(7)
C26 C27 . 1.371(8)
C26 H26 . 0.9500
C27 C28 . 1.372(8)
C27 H27 . 0.9500
C28 C29 . 1.414(7)
C28 H28 . 0.9500
C29 C31 . 1.512(7)
C30 H30A . 0.9800
C30 H30B . 0.9800
C30 H30C . 0.9800
C31 H31A . 0.9800
C31 H31B . 0.9800
C31 H31C . 0.9800
C32 C33 . 1.382(6)
C32 C37 . 1.399(6)
C33 C34 . 1.390(6)
C33 C38 . 1.504(6)
C34 C35 . 1.370(7)
C34 H34 . 0.9500
C35 C36 . 1.362(6)
C35 H35 . 0.9500
C36 C37 . 1.381(6)
C36 H36 . 0.9500
C37 C39 . 1.500(6)
C38 H38A . 0.9800
C38 H38B . 0.9800
C38 H38C . 0.9800
C39 H39A . 0.9800
C39 H39B . 0.9800
C39 H39C . 0.9800
C40 C45 . 1.398(6)
C40 C41 . 1.412(6)
C41 C42 . 1.401(7)
C41 C46 . 1.497(7)
C42 C43 . 1.378(7)
C42 H42 . 0.9500
C43 C44 . 1.368(7)
C43 H43 . 0.9500
C44 C45 . 1.384(6)
C44 H44 . 0.9500
C45 C47 . 1.502(6)
C46 H46A . 0.9800
C46 H46B . 0.9800
C46 H46C . 0.9800
C47 H47A . 0.9800
C47 H47B . 0.9800
C47 H47C . 0.9800
C48 C53 . 1.391(6)
C48 C49 . 1.392(5)
C49 C50 . 1.389(6)
C49 C54 . 1.500(6)
C50 C51 . 1.380(6)
C50 H50 . 0.9500
C51 C52 . 1.361(6)
C51 H51 . 0.9500
C52 C53 . 1.386(6)
C52 H52 . 0.9500
C53 C55 . 1.504(7)
C54 H54A . 0.9800
C54 H54B . 0.9800
C54 H54C . 0.9800
C55 H55A . 0.9800
C55 H55B . 0.9800
C55 H55C . 0.9800
C7 N7 . 1.19(2)
N7 C56 . 1.454(16)
C56 C61 . 1.402(15)
C56 C57 . 1.406(15)
C57 C58 . 1.422(16)
C57 C62 . 1.516(17)
C58 C59 . 1.395(17)
C58 H58 . 0.9500
C59 C60 . 1.394(17)
C59 H59 . 0.9500
C60 C61 . 1.420(16)
C60 H60 . 0.9500
C61 C63 . 1.513(18)
C62 H62A . 0.9800
C62 H62B . 0.9800
C62 H62C . 0.9800
C63 H63A . 0.9800
C63 H63B . 0.9800
C63 H63C . 0.9800
C7' N7' . 1.19(2)
N7' C56' . 1.461(12)
C56' C61' . 1.402(13)
C56' C57' . 1.404(13)
C57' C58' . 1.418(14)
C57' C62' . 1.524(15)
C58' C59' . 1.391(14)
C58' H58' . 0.9500
C59' C60' . 1.398(14)
C59' H59' . 0.9500
C60' C61' . 1.421(14)
C60' H60' . 0.9500
C61' C63' . 1.502(15)
C62' H62D . 0.9800
C62' H62E . 0.9800
C62' H62F . 0.9800
C63' H63D . 0.9800
C63' H63E . 0.9800
C63' H63F . 0.9800
C7" N7" . 1.18(2)
N7" C56" . 1.450(11)
C56" C57" . 1.404(11)
C56" C61" . 1.409(12)
C57" C58" . 1.407(12)
C57" C62" . 1.533(13)
C58" C59" . 1.401(13)
C58" H58" . 0.9500
C59" C60" . 1.391(13)
C59" H59" . 0.9500
C60" C61" . 1.422(13)
C60" H60" . 0.9500
C61" C63" . 1.508(14)
C62" H62G . 0.9800
C62" H62H . 0.9800
C62" H62I . 0.9800
C63" H63G . 0.9800
C63" H63H . 0.9800
C63" H63I . 0.9800
C7Z N7Z . 1.18(2)
N7Z C56Z . 1.428(14)
C56Z C61Z . 1.401(14)
C56Z C57Z . 1.402(14)
C57Z C58Z . 1.425(15)
C57Z C62Z . 1.522(16)
C58Z C59Z . 1.402(16)
C58Z H58Z . 0.9500
C59Z C60Z . 1.397(16)
C59Z H59Z . 0.9500
C60Z C61Z . 1.412(15)
C60Z H60Z . 0.9500
C61Z C63Z . 1.511(16)
C62Z H62J . 0.9800
C62Z H62K . 0.9800
C62Z H62L . 0.9800
C63Z H63J . 0.9800
C63Z H63K . 0.9800
C63Z H63L . 0.9800
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
C8' N1 C1 C2 . . 172.2(6)
C8 N1 C1 C2 . . 150.3(9)
Nb1 N1 C1 C2 . . 0.1(5)
C8' N1 C1 C2 . 5_567 -5.5(9)
C8 N1 C1 C2 . 5_567 -27.5(11)
Nb1 N1 C1 C2 . 5_567 -177.7(5)
C16 N2 C2 C1 . . -163.4(4)
Nb1 N2 C2 C1 . . -0.2(4)
C16 N2 C2 C1 . 5_567 14.5(8)
Nb1 N2 C2 C1 . 5_567 177.8(5)
N1 C1 C2 N2 . . 0.1(6)
C2 C1 C2 N2 5_567 . 178.8(5)
N1 C1 C2 C1 . 5_567 -178.8(5)
C2 C1 C2 C1 5_567 5_567 -0.0010(10)
C1 N1 C8 C9 . . -56(3)
Nb1 N1 C8 C9 . . 89(3)
C1 N1 C8 C13 . . 126.1(19)
Nb1 N1 C8 C13 . . -90(2)
C13 C8 C9 C10 . . 0(4)
N1 C8 C9 C10 . . -178(2)
C13 C8 C9 C14 . . -177(3)
N1 C8 C9 C14 . . 5(5)
C8 C9 C10 C11 . . 1(4)
C14 C9 C10 C11 . . 178(3)
C9 C10 C11 C12 . . -1(4)
C10 C11 C12 C13 . . -1(4)
C11 C12 C13 C8 . . 3(4)
C11 C12 C13 C15 . . -177(2)
C9 C8 C13 C12 . . -2(4)
N1 C8 C13 C12 . . 177(2)
C9 C8 C13 C15 . . 178(2)
N1 C8 C13 C15 . . -4(3)
C1 N1 C8' C9' . . -72.0(18)
Nb1 N1 C8' C9' . . 98.5(17)
C1 N1 C8' C13' . . 116.0(15)
Nb1 N1 C8' C13' . . -73.6(17)
C13' C8' C9' C10' . . -2(3)
N1 C8' C9' C10' . . -173.6(15)
C13' C8' C9' C14' . . 175(2)
N1 C8' C9' C14' . . 3(3)
C8' C9' C10' C11' . . 0(3)
C14' C9' C10' C11' . . -177.1(18)
C9' C10' C11' C12' . . 1(2)
C10' C11' C12' C13' . . -1(2)
C11' C12' C13' C8' . . -1(2)
C11' C12' C13' C15' . . -178.2(13)
C9' C8' C13' C12' . . 2(3)
N1 C8' C13' C12' . . 173.3(14)
C9' C8' C13' C15' . . 179.7(18)
N1 C8' C13' C15' . . -9(3)
C2 N2 C16 C17 . . 65.8(5)
Nb1 N2 C16 C17 . . -92.8(4)
C2 N2 C16 C21 . . -118.9(4)
Nb1 N2 C16 C21 . . 82.5(4)
C21 C16 C17 C18 . . 1.9(6)
N2 C16 C17 C18 . . 177.1(4)
C21 C16 C17 C22 . . -176.9(4)
N2 C16 C17 C22 . . -1.7(6)
C16 C17 C18 C19 . . -0.4(7)
C22 C17 C18 C19 . . 178.4(4)
C17 C18 C19 C20 . . -1.4(8)
C18 C19 C20 C21 . . 1.7(8)
C19 C20 C21 C16 . . -0.2(7)
C19 C20 C21 C23 . . -179.4(5)
C17 C16 C21 C20 . . -1.7(6)
N2 C16 C21 C20 . . -176.9(4)
C17 C16 C21 C23 . . 177.6(4)
N2 C16 C21 C23 . . 2.4(6)
N3 C24 C25 C26 . . 179.7(4)
C29 C24 C25 C26 . . -1.2(7)
N3 C24 C25 C30 . . 1.3(7)
C29 C24 C25 C30 . . -179.6(4)
C24 C25 C26 C27 . . 0.3(7)
C30 C25 C26 C27 . . 178.8(5)
C25 C26 C27 C28 . . -0.1(8)
C26 C27 C28 C29 . . 0.6(8)
C25 C24 C29 C28 . . 1.7(7)
N3 C24 C29 C28 . . -179.2(4)
C25 C24 C29 C31 . . -176.7(4)
N3 C24 C29 C31 . . 2.5(6)
C27 C28 C29 C24 . . -1.4(7)
C27 C28 C29 C31 . . 177.0(5)
N4 C32 C33 C34 . . -178.0(4)
C37 C32 C33 C34 . . 1.8(7)
N4 C32 C33 C38 . . 3.8(6)
C37 C32 C33 C38 . . -176.3(4)
C32 C33 C34 C35 . . -0.9(8)
C38 C33 C34 C35 . . 177.2(5)
C33 C34 C35 C36 . . -1.2(9)
C34 C35 C36 C37 . . 2.5(8)
C35 C36 C37 C32 . . -1.6(7)
C35 C36 C37 C39 . . -179.2(5)
C33 C32 C37 C36 . . -0.6(6)
N4 C32 C37 C36 . . 179.2(4)
C33 C32 C37 C39 . . 177.0(4)
N4 C32 C37 C39 . . -3.1(6)
N5 C40 C41 C42 . . -176.4(4)
C45 C40 C41 C42 . . 2.8(6)
N5 C40 C41 C46 . . 0.6(6)
C45 C40 C41 C46 . . 179.8(4)
C40 C41 C42 C43 . . -3.0(7)
C46 C41 C42 C43 . . -180.0(5)
C41 C42 C43 C44 . . 2.6(9)
C42 C43 C44 C45 . . -1.7(9)
C43 C44 C45 C40 . . 1.3(7)
C43 C44 C45 C47 . . 178.8(5)
N5 C40 C45 C44 . . 177.2(4)
C41 C40 C45 C44 . . -2.0(6)
N5 C40 C45 C47 . . -0.3(6)
C41 C40 C45 C47 . . -179.5(4)
C6 N6 C48 C49 . . 1.5(16)
C53 C48 C49 C50 . . 0.4(7)
N6 C48 C49 C50 . . 180.0(4)
C53 C48 C49 C54 . . -177.5(4)
N6 C48 C49 C54 . . 2.1(6)
C48 C49 C50 C51 . . 0.9(7)
C54 C49 C50 C51 . . 178.8(4)
C49 C50 C51 C52 . . -1.9(8)
C50 C51 C52 C53 . . 1.5(8)
C51 C52 C53 C48 . . -0.2(8)
C51 C52 C53 C55 . . 179.9(5)
C49 C48 C53 C52 . . -0.8(7)
N6 C48 C53 C52 . . 179.7(4)
C49 C48 C53 C55 . . 179.1(5)
N6 C48 C53 C55 . . -0.4(7)
Nb1 C7 N7 C56 . . -5E1(8)
C7 N7 C56 C61 . . -8E1(2)
C7 N7 C56 C57 . . 10E1(2)
C61 C56 C57 C58 . . 0.1(8)
N7 C56 C57 C58 . . 180.0(5)
C61 C56 C57 C62 . . -180.0(8)
N7 C56 C57 C62 . . -0.1(6)
C56 C57 C58 C59 . . 0.1(12)
C62 C57 C58 C59 . . -179.8(10)
C57 C58 C59 C60 . . -0.2(16)
C58 C59 C60 C61 . . 0.0(17)
C57 C56 C61 C60 . . -0.2(12)
N7 C56 C61 C60 . . 179.9(7)
C57 C56 C61 C63 . . -179.9(7)
N7 C56 C61 C63 . . 0.2(12)
C59 C60 C61 C56 . . 0.2(16)
C59 C60 C61 C63 . . 179.8(11)
Nb1 C7' N7' C56' . . -10E1(3)
C7' N7' C56' C61' . . -97(11)
C7' N7' C56' C57' . . 83(11)
C61' C56' C57' C58' . . -0.2(7)
N7' C56' C57' C58' . . 179.8(5)
C61' C56' C57' C62' . . 179.6(7)
N7' C56' C57' C62' . . -0.3(5)
C56' C57' C58' C59' . . 0.6(12)
C62' C57' C58' C59' . . -179.3(9)
C57' C58' C59' C60' . . -0.9(15)
C58' C59' C60' C61' . . 0.9(16)
C57' C56' C61' C60' . . 0.3(11)
N7' C56' C61' C60' . . -179.8(7)
C57' C56' C61' C63' . . -179.9(6)
N7' C56' C61' C63' . . 0.1(11)
C59' C60' C61' C56' . . -0.7(15)
C59' C60' C61' C63' . . 179.5(10)
Nb1 C7" N7" C56" . . 13E1(2)
C7" N7" C56" C57" . . -52(8)
C7" N7" C56" C61" . . 128(8)
C61" C56" C57" C58" . . -0.2(7)
N7" C56" C57" C58" . . 179.8(5)
C61" C56" C57" C62" . . 179.8(7)
N7" C56" C57" C62" . . -0.3(5)
C56" C57" C58" C59" . . 0.6(11)
C62" C57" C58" C59" . . -179.4(9)
C57" C58" C59" C60" . . -0.8(15)
C58" C59" C60" C61" . . 0.7(16)
C57" C56" C61" C60" . . 0.0(11)
N7" C56" C61" C60" . . -179.9(7)
C57" C56" C61" C63" . . -179.8(7)
N7" C56" C61" C63" . . 0.2(11)
C59" C60" C61" C56" . . -0.2(14)
C59" C60" C61" C63" . . 179.6(10)
Nb1 C7Z N7Z C56Z . . -6E1(4)
C7Z N7Z C56Z C61Z . . 148(15)
C7Z N7Z C56Z C57Z . . -32(15)
C61Z C56Z C57Z C58Z . . 0.3(8)
N7Z C56Z C57Z C58Z . . -179.9(5)
C61Z C56Z C57Z C62Z . . -179.9(8)
N7Z C56Z C57Z C62Z . . -0.1(5)
C56Z C57Z C58Z C59Z . . -0.1(13)
C62Z C57Z C58Z C59Z . . -179.9(10)
C57Z C58Z C59Z C60Z . . -0.3(17)
C58Z C59Z C60Z C61Z . . 0.6(17)
C57Z C56Z C61Z C60Z . . 0.0(12)
N7Z C56Z C61Z C60Z . . -179.8(8)
C57Z C56Z C61Z C63Z . . -179.3(7)
N7Z C56Z C61Z C63Z . . 0.8(12)
C59Z C60Z C61Z C56Z . . -0.5(16)
C59Z C60Z C61Z C63Z . . 178.9(11)
