#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:50:59 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179734 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/30/7003031.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_7003031
loop_
_publ_author_name
'Jurić, Marijana'
'Perić, Berislav'
'Brničević, Nevenka'
'Planinić, Pavica'
'Pajić, Damir'
'Zadro, Krešo'
'Giester, Gerald'
'Kaitner, Branko'
_publ_section_title
;
 Supramolecular motifs and solvatomorphism within the compounds
 [M(bpy)3]2[NbO(C2O4)3]Cl·nH2O (M = Fe2+, Co2+, Ni2+, Cu2+ and
 Zn2+; n = 11, 12). Syntheses, structures and magnetic properties
;
_journal_issue                   6
_journal_name_full               'Dalton Transactions'
_journal_page_first              742
_journal_page_last               754
_journal_paper_doi               10.1039/b707937k
_journal_year                    2008
_chemical_formula_moiety
;
2(C30 H24 Co N6), C6 Nb O13, Cl0.34 0.66(H2 O), Cl0.42 0.58(H2 O),
Cl0.24 0.76(H2 O), 0.5(H2 O), 0.5(H2 O), 0.4(H2 O), 0.6(H2 O), 7(H2 O)
;
_chemical_formula_structural
;
2(C30 H24 Co N6), C6 Nb O13, Cl0.34 0.66(H2 O), Cl0.42 0.58(H2 O),
Cl0.24 0.76(H2 O), 0.5(H2 O), 0.5(H2 O), 0.4(H2 O), 0.6(H2 O), 7(H2 O)
;
_chemical_formula_sum            'C66 H70 Cl Co2 N12 Nb O24'
_chemical_formula_weight         1661.56
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 101.040(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.548(3)
_cell_length_b                   13.6310(10)
_cell_length_c                   22.812(2)
_cell_measurement_reflns_used    34461
_cell_measurement_temperature    200(3)
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      3.46
_cell_volume                     7186.8(13)
_computing_cell_refinement       'DENZO-SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'Nonius Collect Software (Nonius, 1998)'
_computing_data_reduction        'DENZO-SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics
'PLATON (Spek, 2003), ORTEP-3, (Farrugia, 1997)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXS97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      200(3)
_diffrn_detector_area_resol_mean 18.4
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Nonius-Kappa CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_av_sigmaI/netI    0.0533
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            34461
_diffrn_reflns_reduction_process ' ?'
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         3.47
_exptl_absorpt_coefficient_mu    0.753
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.80
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO-SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            'orange red'
_exptl_crystal_density_diffrn    1.536
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3416.0
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.304
_refine_diff_density_min         -0.558
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     976
_refine_ls_number_reflns         17763
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0883
_refine_ls_R_factor_gt           0.0500
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0505P)²+9.2572P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1174
_refine_ls_wR_factor_ref         0.1314
_reflns_number_gt                12012
_reflns_number_total             17763
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b707937k.txt
_cod_data_source_block           II
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7003031
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,1/2-z
-x,-y,-z
x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
Co1 Co Uani 0.08457(2) 0.33339(3) 0.26166(2) 1.000 0.0308(1) . .
N1 N Uani 0.08505(11) 0.2008(2) 0.21337(11) 1.000 0.0346(8) . .
N2 N Uani 0.15497(11) 0.2548(2) 0.31320(11) 1.000 0.0350(8) . .
N3 N Uani 0.14012(11) 0.4096(2) 0.21351(12) 1.000 0.0379(9) . .
N4 N Uani 0.10057(11) 0.4677(2) 0.30868(12) 1.000 0.0356(8) . .
N5 N Uani 0.00495(11) 0.38545(19) 0.21066(11) 1.000 0.0312(8) . .
N6 N Uani 0.02197(11) 0.27670(19) 0.30858(11) 1.000 0.0314(8) . .
C1 C Uani 0.04997(15) 0.1796(3) 0.16086(15) 1.000 0.0435(11) . .
C2 C Uani 0.05361(16) 0.0932(3) 0.13089(16) 1.000 0.0464(11) . .
C3 C Uani 0.09354(17) 0.0247(3) 0.15584(17) 1.000 0.0493(12) . .
C4 C Uani 0.12942(16) 0.0442(3) 0.20962(17) 1.000 0.0448(11) . .
C5 C Uani 0.12497(13) 0.1337(2) 0.23742(14) 1.000 0.0336(10) . .
C6 C Uani 0.16315(13) 0.1631(3) 0.29360(14) 1.000 0.0348(10) . .
C7 C Uani 0.20576(15) 0.1025(3) 0.32519(16) 1.000 0.0474(11) . .
C8 C Uani 0.24012(16) 0.1361(3) 0.37692(18) 1.000 0.0548(14) . .
C9 C Uani 0.23141(15) 0.2291(3) 0.39680(17) 1.000 0.0517(13) . .
C10 C Uani 0.18887(14) 0.2860(3) 0.36376(15) 1.000 0.0429(11) . .
C11 C Uani 0.15841(16) 0.3766(3) 0.16516(16) 1.000 0.0502(12) . .
C12 C Uani 0.19080(17) 0.4334(4) 0.13341(18) 1.000 0.0596(14) . .
C13 C Uani 0.20458(17) 0.5267(4) 0.1516(2) 1.000 0.0619(16) . .
C14 C Uani 0.18729(15) 0.5616(3) 0.20250(18) 1.000 0.0523(11) . .
C15 C Uani 0.15560(13) 0.5007(3) 0.23301(15) 1.000 0.0398(11) . .
C16 C Uani 0.13565(13) 0.5318(2) 0.28791(15) 1.000 0.0376(10) . .
C17 C Uani 0.15226(16) 0.6195(3) 0.31782(18) 1.000 0.0503(12) . .
C18 C Uani 0.13210(18) 0.6410(3) 0.36890(18) 1.000 0.0567(14) . .
C19 C Uani 0.09573(16) 0.5770(3) 0.38945(17) 1.000 0.0488(12) . .
C20 C Uani 0.08075(14) 0.4917(3) 0.35806(15) 1.000 0.0408(11) . .
C21 C Uani -0.00097(14) 0.4392(2) 0.16097(15) 1.000 0.0385(10) . .
C22 C Uani -0.05396(15) 0.4613(3) 0.12586(15) 1.000 0.0412(11) . .
C23 C Uani -0.10332(14) 0.4280(3) 0.14323(15) 1.000 0.0396(10) . .
C24 C Uani -0.09796(13) 0.3739(3) 0.19514(14) 1.000 0.0370(10) . .
C25 C Uani -0.04339(13) 0.3537(2) 0.22840(13) 1.000 0.0310(9) . .
C26 C Uani -0.03387(13) 0.2962(2) 0.28420(13) 1.000 0.0315(9) . .
C27 C Uani -0.07884(15) 0.2648(3) 0.31106(15) 1.000 0.0399(11) . .
C28 C Uani -0.06603(16) 0.2110(3) 0.36362(15) 1.000 0.0440(11) . .
C29 C Uani -0.01001(16) 0.1904(3) 0.38772(14) 1.000 0.0412(11) . .
C30 C Uani 0.03282(15) 0.2239(2) 0.35917(14) 1.000 0.0381(10) . .
Co2 Co Uani 0.41803(2) 0.24516(3) 0.22326(2) 1.000 0.0304(1) . .
N7 N Uani 0.40782(11) 0.3741(2) 0.16975(12) 1.000 0.0337(8) . .
N8 N Uani 0.37829(11) 0.3441(2) 0.27470(12) 1.000 0.0366(9) . .
N9 N Uani 0.33674(11) 0.1849(2) 0.18563(12) 1.000 0.0353(8) . .
N10 N Uani 0.41121(11) 0.1236(2) 0.28053(12) 1.000 0.0377(8) . .
N11 N Uani 0.46388(11) 0.16720(19) 0.16650(11) 1.000 0.0328(8) . .
N12 N Uani 0.50451(11) 0.28010(19) 0.26005(11) 1.000 0.0329(8) . .
C31 C Uani 0.42600(15) 0.3865(3) 0.11781(15) 1.000 0.0424(11) . .
C32 C Uani 0.41522(17) 0.4694(3) 0.08410(18) 1.000 0.0543(12) . .
C33 C Uani 0.38449(19) 0.5436(3) 0.1039(2) 1.000 0.0628(16) . .
C34 C Uani 0.36556(17) 0.5327(3) 0.15726(19) 1.000 0.0535(14) . .
C35 C Uani 0.37767(13) 0.4467(2) 0.18944(15) 1.000 0.0362(10) . .
C36 C Uani 0.35939(13) 0.4287(2) 0.24684(15) 1.000 0.0367(10) . .
C37 C Uani 0.32512(15) 0.4935(3) 0.27204(17) 1.000 0.0462(11) . .
C38 C Uani 0.31130(16) 0.4713(3) 0.32683(18) 1.000 0.0543(14) . .
C39 C Uani 0.33201(16) 0.3882(3) 0.35539(17) 1.000 0.0510(14) . .
C40 C Uani 0.36544(15) 0.3256(3) 0.32837(15) 1.000 0.0464(11) . .
C41 C Uani 0.30222(14) 0.2175(3) 0.13568(15) 1.000 0.0428(11) . .
C42 C Uani 0.25282(15) 0.1679(3) 0.10869(16) 1.000 0.0496(13) . .
C43 C Uani 0.23906(16) 0.0814(3) 0.13396(17) 1.000 0.0545(14) . .
C44 C Uani 0.27346(15) 0.0485(3) 0.18577(17) 1.000 0.0479(11) . .
C45 C Uani 0.32200(13) 0.1019(2) 0.21100(15) 1.000 0.0356(10) . .
C46 C Uani 0.36135(13) 0.0734(2) 0.26739(15) 1.000 0.0354(10) . .
C47 C Uani 0.34742(16) 0.0009(3) 0.30553(17) 1.000 0.0463(11) . .
C48 C Uani 0.38543(17) -0.0189(3) 0.35848(18) 1.000 0.0541(12) . .
C49 C Uani 0.43624(17) 0.0328(3) 0.37181(18) 1.000 0.0550(14) . .
C50 C Uani 0.44833(16) 0.1024(3) 0.33164(17) 1.000 0.0493(11) . .
C51 C Uani 0.44104(15) 0.1111(2) 0.11976(15) 1.000 0.0402(11) . .
C52 C Uani 0.47417(16) 0.0622(3) 0.08531(16) 1.000 0.0462(11) . .
C53 C Uani 0.53350(16) 0.0711(3) 0.09998(16) 1.000 0.0474(12) . .
C54 C Uani 0.55743(15) 0.1292(3) 0.14752(15) 1.000 0.0425(11) . .
C55 C Uani 0.52202(13) 0.1771(2) 0.18009(14) 1.000 0.0333(9) . .
C56 C Uani 0.54436(13) 0.2427(2) 0.23115(13) 1.000 0.0330(9) . .
C57 C Uani 0.60278(14) 0.2649(3) 0.24882(15) 1.000 0.0415(11) . .
C58 C Uani 0.61976(15) 0.3264(3) 0.29678(16) 1.000 0.0484(11) . .
C59 C Uani 0.57939(15) 0.3638(3) 0.32649(16) 1.000 0.0446(11) . .
C60 C Uani 0.52261(15) 0.3398(3) 0.30694(15) 1.000 0.0402(11) . .
Nb1 Nb Uani 0.34305(1) 0.69679(2) 0.50261(1) 1.000 0.0334(1) . .
O1 O Uani 0.33307(10) 0.73852(18) 0.57098(10) 1.000 0.0426(8) . .
O2 O Uani 0.42996(9) 0.65696(17) 0.53207(11) 1.000 0.0429(8) . .
O3 O Uani 0.39501(10) 0.81136(17) 0.47877(10) 1.000 0.0425(8) . .
O4 O Uani 0.52259(11) 0.7022(2) 0.55108(13) 1.000 0.0604(10) . .
O5 O Uani 0.48426(12) 0.8692(2) 0.48016(14) 1.000 0.0661(11) . .
O6 O Uani 0.25596(10) 0.63786(19) 0.48912(11) 1.000 0.0469(8) . .
O7 O Uani 0.34999(10) 0.54383(17) 0.51173(11) 1.000 0.0429(8) . .
O8 O Uani 0.20126(12) 0.5041(2) 0.48744(15) 1.000 0.0767(11) . .
O9 O Uani 0.30623(13) 0.3984(2) 0.49772(12) 1.000 0.0579(10) . .
O10 O Uani 0.28659(10) 0.80676(18) 0.45853(10) 1.000 0.0427(8) . .
O11 O Uani 0.32985(9) 0.66421(17) 0.40645(10) 1.000 0.0388(7) . .
O12 O Uani 0.24296(12) 0.8705(2) 0.37147(12) 1.000 0.0597(10) . .
O13 O Uani 0.28818(10) 0.71594(19) 0.31574(10) 1.000 0.0469(8) . .
C61 C Uani 0.47213(14) 0.7159(3) 0.52879(15) 1.000 0.0406(11) . .
C62 C Uani 0.45100(16) 0.8086(3) 0.49279(15) 1.000 0.0426(11) . .
C63 C Uani 0.24828(15) 0.5456(3) 0.49105(16) 1.000 0.0488(13) . .
C64 C Uani 0.30497(15) 0.4875(3) 0.50045(14) 1.000 0.0418(11) . .
C65 C Uani 0.27300(14) 0.8089(3) 0.40130(15) 1.000 0.0390(10) . .
C66 C Uani 0.29856(13) 0.7229(3) 0.37042(15) 1.000 0.0369(10) . .
O19 O Uani -0.00025(9) 0.40481(13) 0.46913(7) 0.659(7) 0.0627(7) . .
Cl2 Cl Uani -0.00025(9) 0.40481(13) 0.46913(7) 0.341(7) 0.0627(7) . .
O20 O Uani 0.04716(8) 0.0697(2) 0.53366(8) 0.580(8) 0.0970(12) . .
Cl3 Cl Uani 0.04716(8) 0.0697(2) 0.53366(8) 0.420(8) 0.0970(12) . .
O25 O Uani 0.03986(13) 0.7586(2) 0.46793(12) 0.761(8) 0.0960(11) . .
Cl1 Cl Uani 0.03986(13) 0.7586(2) 0.46793(12) 0.239(8) 0.0960(11) . .
O162 O Uani 0.2122(3) -0.0286(5) 0.4926(3) 0.600 0.083(3) . .
O161 O Uani 0.2397(4) -0.0669(7) 0.5255(4) 0.400 0.076(4) . .
O211 O Uani 0.1284(3) 0.8717(10) 0.5200(4) 0.500 0.144(5) . .
O212 O Uani 0.1640(5) 0.7926(10) 0.5148(5) 0.500 0.145(6) . .
O14 O Uani 0.37312(13) 0.2257(2) 0.48771(17) 1.000 0.0801(13) . .
O15 O Uani 0.27898(17) 0.1268(3) 0.53195(17) 1.000 0.0942(16) . .
O17 O Uani 0.13727(19) 0.1390(3) 0.47672(17) 1.000 0.1089(18) . .
O18 O Uani 0.13122(16) 0.3396(3) 0.49167(19) 1.000 0.0991(17) . .
O22 O Uani 0.14326(17) 0.6330(4) 0.55397(19) 1.000 0.1122(19) . .
O23 O Uani 0.21817(10) 0.84651(19) 0.23605(11) 1.000 0.0479(8) . .
O24 O Uani 0.23688(14) 0.7680(3) 0.12964(13) 1.000 0.0779(13) . .
H1 H Uiso 0.02220 0.22540 0.14430 1.000 0.0520 calc R
H2 H Uiso 0.02940 0.08150 0.09430 1.000 0.0560 calc R
H3 H Uiso 0.09640 -0.03470 0.13650 1.000 0.0590 calc R
H4 H Uiso 0.15640 -0.00210 0.22720 1.000 0.0540 calc R
H7 H Uiso 0.21100 0.03950 0.31140 1.000 0.0570 calc R
H8 H Uiso 0.26890 0.09630 0.39820 1.000 0.0660 calc R
H9 H Uiso 0.25390 0.25290 0.43190 1.000 0.0620 calc R
H10 H Uiso 0.18330 0.34920 0.37710 1.000 0.0520 calc R
H11 H Uiso 0.14900 0.31290 0.15230 1.000 0.0600 calc R
H12 H Uiso 0.20300 0.40800 0.10000 1.000 0.0710 calc R
H13 H Uiso 0.22540 0.56660 0.13030 1.000 0.0740 calc R
H14 H Uiso 0.19680 0.62500 0.21600 1.000 0.0630 calc R
H17 H Uiso 0.17670 0.66290 0.30330 1.000 0.0600 calc R
H18 H Uiso 0.14310 0.69900 0.38950 1.000 0.0680 calc R
H19 H Uiso 0.08150 0.59070 0.42390 1.000 0.0590 calc R
H20 H Uiso 0.05560 0.44860 0.37180 1.000 0.0490 calc R
H21 H Uiso 0.03220 0.46290 0.14940 1.000 0.0460 calc R
H22 H Uiso -0.05620 0.49800 0.09110 1.000 0.0500 calc R
H23 H Uiso -0.13960 0.44160 0.12040 1.000 0.0480 calc R
H24 H Uiso -0.13080 0.35100 0.20780 1.000 0.0440 calc R
H27 H Uiso -0.11700 0.27970 0.29410 1.000 0.0480 calc R
H28 H Uiso -0.09560 0.18930 0.38220 1.000 0.0530 calc R
H29 H Uiso -0.00070 0.15430 0.42290 1.000 0.0490 calc R
H30 H Uiso 0.07110 0.20920 0.37580 1.000 0.0460 calc R
H31 H Uiso 0.44690 0.33630 0.10430 1.000 0.0510 calc R
H32 H Uiso 0.42850 0.47550 0.04840 1.000 0.0650 calc R
H33 H Uiso 0.37640 0.60080 0.08160 1.000 0.0750 calc R
H34 H Uiso 0.34490 0.58270 0.17140 1.000 0.0640 calc R
H37 H Uiso 0.31170 0.55100 0.25230 1.000 0.0560 calc R
H38 H Uiso 0.28790 0.51340 0.34390 1.000 0.0650 calc R
H39 H Uiso 0.32390 0.37320 0.39270 1.000 0.0620 calc R
H40 H Uiso 0.37960 0.26850 0.34820 1.000 0.0560 calc R
H41 H Uiso 0.31190 0.27560 0.11860 1.000 0.0510 calc R
H42 H Uiso 0.22940 0.19240 0.07430 1.000 0.0590 calc R
H43 H Uiso 0.20680 0.04550 0.11610 1.000 0.0660 calc R
H44 H Uiso 0.26420 -0.00900 0.20370 1.000 0.0570 calc R
H47 H Uiso 0.31290 -0.03380 0.29550 1.000 0.0550 calc R
H48 H Uiso 0.37660 -0.06650 0.38460 1.000 0.0650 calc R
H49 H Uiso 0.46220 0.02130 0.40730 1.000 0.0660 calc R
H50 H Uiso 0.48340 0.13570 0.34030 1.000 0.0590 calc R
H51 H Uiso 0.40100 0.10490 0.11000 1.000 0.0480 calc R
H52 H Uiso 0.45690 0.02410 0.05300 1.000 0.0550 calc R
H53 H Uiso 0.55700 0.03820 0.07800 1.000 0.0570 calc R
H54 H Uiso 0.59740 0.13620 0.15780 1.000 0.0510 calc R
H57 H Uiso 0.62990 0.23860 0.22850 1.000 0.0500 calc R
H58 H Uiso 0.65860 0.34260 0.30900 1.000 0.0580 calc R
H59 H Uiso 0.59040 0.40470 0.35930 1.000 0.0540 calc R
H60 H Uiso 0.49520 0.36590 0.32690 1.000 0.0480 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Nb1 O10 144.81(9) . . . no
O2 Nb1 O11 102.11(9) . . . no
O3 Nb1 O6 144.45(9) . . . no
O3 Nb1 O7 136.07(9) . . . no
O3 Nb1 O10 72.43(9) . . . no
O3 Nb1 O11 82.60(9) . . . no
O6 Nb1 O7 72.52(10) . . . no
O6 Nb1 O10 72.85(9) . . . no
O6 Nb1 O11 80.48(9) . . . no
O7 Nb1 O10 141.05(9) . . . no
O7 Nb1 O11 83.79(9) . . . no
O10 Nb1 O11 73.41(9) . . . no
O1 Nb1 O6 87.79(10) . . . no
O1 Nb1 O7 105.10(11) . . . no
O1 Nb1 O10 90.81(10) . . . no
O1 Nb1 O11 162.51(10) . . . no
O2 Nb1 O3 72.38(9) . . . no
O2 Nb1 O6 141.90(9) . . . no
O2 Nb1 O7 70.05(9) . . . no
O1 Nb1 O3 100.09(10) . . . no
O1 Nb1 O2 95.13(10) . . . no
N1 Co1 N3 94.75(10) . . . no
N1 Co1 N4 169.29(10) . . . no
N1 Co1 N6 91.43(10) . . . no
N2 Co1 N3 92.29(10) . . . no
N1 Co1 N5 95.28(10) . . . no
N1 Co1 N2 77.10(10) . . . no
N4 Co1 N5 92.36(10) . . . no
N4 Co1 N6 97.61(10) . . . no
N5 Co1 N6 76.90(10) . . . no
N3 Co1 N6 171.60(10) . . . no
N2 Co1 N5 168.59(10) . . . no
N2 Co1 N6 94.63(10) . . . no
N2 Co1 N4 96.38(10) . . . no
N3 Co1 N5 96.83(10) . . . no
N3 Co1 N4 76.86(10) . . . no
N7 Co2 N8 77.21(10) . . . no
N11 Co2 N12 77.88(10) . . . no
N8 Co2 N10 93.56(10) . . . no
N8 Co2 N11 170.48(10) . . . no
N7 Co2 N9 95.41(10) . . . no
N7 Co2 N10 168.22(10) . . . no
N7 Co2 N11 94.50(10) . . . no
N7 Co2 N12 92.08(10) . . . no
N8 Co2 N9 90.61(10) . . . no
N10 Co2 N12 96.44(10) . . . no
N9 Co2 N10 77.17(10) . . . no
N9 Co2 N11 94.87(10) . . . no
N8 Co2 N12 97.55(10) . . . no
N10 Co2 N11 95.24(10) . . . no
N9 Co2 N12 169.98(10) . . . no
Nb1 O2 C61 122.3(2) . . . no
Nb1 O3 C62 121.7(2) . . . no
Nb1 O6 C63 119.9(2) . . . no
Nb1 O7 C64 121.6(2) . . . no
Nb1 O10 C65 120.6(2) . . . no
Nb1 O11 C66 118.0(2) . . . no
Co1 N1 C1 125.5(2) . . . no
Co1 N1 C5 116.1(2) . . . no
C1 N1 C5 118.4(3) . . . no
Co1 N2 C6 115.3(2) . . . no
C6 N2 C10 118.6(3) . . . no
Co1 N2 C10 126.0(2) . . . no
C11 N3 C15 118.3(3) . . . no
Co1 N3 C15 115.7(2) . . . no
Co1 N3 C11 126.0(2) . . . no
Co1 N4 C16 116.3(2) . . . no
Co1 N4 C20 125.4(2) . . . no
C16 N4 C20 118.2(3) . . . no
Co1 N5 C25 115.72(19) . . . no
Co1 N5 C21 125.8(2) . . . no
C21 N5 C25 118.3(3) . . . no
Co1 N6 C26 115.78(19) . . . no
C26 N6 C30 118.0(3) . . . no
Co1 N6 C30 126.3(2) . . . no
C31 N7 C35 118.6(3) . . . no
Co2 N7 C31 126.1(2) . . . no
Co2 N7 C35 115.2(2) . . . no
Co2 N8 C40 125.9(2) . . . no
C36 N8 C40 118.6(3) . . . no
Co2 N8 C36 115.1(2) . . . no
Co2 N9 C41 124.9(2) . . . no
C41 N9 C45 118.6(3) . . . no
Co2 N9 C45 116.2(2) . . . no
C46 N10 C50 118.6(3) . . . no
Co2 N10 C50 125.7(2) . . . no
Co2 N10 C46 115.1(2) . . . no
Co2 N11 C55 114.9(2) . . . no
Co2 N11 C51 126.7(2) . . . no
C51 N11 C55 118.3(3) . . . no
Co2 N12 C56 115.6(2) . . . no
C56 N12 C60 118.3(3) . . . no
Co2 N12 C60 126.1(2) . . . no
N1 C1 C2 122.7(3) . . . no
C1 C2 C3 118.8(3) . . . no
C2 C3 C4 119.6(4) . . . no
C3 C4 C5 119.3(4) . . . no
C4 C5 C6 123.3(3) . . . no
N1 C5 C6 115.5(3) . . . no
N1 C5 C4 121.2(3) . . . no
N2 C6 C7 120.8(3) . . . no
C5 C6 C7 123.3(3) . . . no
N2 C6 C5 115.9(3) . . . no
C6 C7 C8 119.7(4) . . . no
C7 C8 C9 119.3(4) . . . no
C8 C9 C10 118.6(4) . . . no
N2 C10 C9 123.0(4) . . . no
N3 C11 C12 122.7(4) . . . no
C11 C12 C13 119.2(4) . . . no
C12 C13 C14 119.1(4) . . . no
C13 C14 C15 119.1(4) . . . no
C14 C15 C16 122.7(3) . . . no
N3 C15 C16 115.7(3) . . . no
N3 C15 C14 121.6(3) . . . no
N4 C16 C17 121.1(3) . . . no
N4 C16 C15 115.2(3) . . . no
C15 C16 C17 123.7(3) . . . no
C16 C17 C18 119.2(4) . . . no
C17 C18 C19 119.8(4) . . . no
C18 C19 C20 118.4(4) . . . no
N4 C20 C19 123.2(3) . . . no
N5 C21 C22 123.3(3) . . . no
C21 C22 C23 118.7(3) . . . no
C22 C23 C24 118.7(3) . . . no
C23 C24 C25 119.8(3) . . . no
C24 C25 C26 123.3(3) . . . no
N5 C25 C24 121.2(3) . . . no
N5 C25 C26 115.6(3) . . . no
N6 C26 C27 121.4(3) . . . no
N6 C26 C25 115.8(3) . . . no
C25 C26 C27 122.8(3) . . . no
C26 C27 C28 119.1(3) . . . no
C27 C28 C29 119.5(3) . . . no
C28 C29 C30 118.8(3) . . . no
N6 C30 C29 123.2(3) . . . no
C2 C1 H1 118.66 . . . no
N1 C1 H1 118.68 . . . no
C1 C2 H2 120.54 . . . no
C3 C2 H2 120.68 . . . no
C4 C3 H3 120.20 . . . no
C2 C3 H3 120.16 . . . no
C5 C4 H4 120.29 . . . no
C3 C4 H4 120.37 . . . no
C6 C7 H7 120.16 . . . no
C8 C7 H7 120.19 . . . no
C9 C8 H8 120.40 . . . no
C7 C8 H8 120.28 . . . no
C10 C9 H9 120.74 . . . no
C8 C9 H9 120.63 . . . no
C9 C10 H10 118.49 . . . no
N2 C10 H10 118.48 . . . no
N3 C11 H11 118.67 . . . no
C12 C11 H11 118.63 . . . no
C13 C12 H12 120.35 . . . no
C11 C12 H12 120.49 . . . no
C14 C13 H13 120.41 . . . no
C12 C13 H13 120.50 . . . no
C13 C14 H14 120.36 . . . no
C15 C14 H14 120.51 . . . no
C18 C17 H17 120.36 . . . no
C16 C17 H17 120.39 . . . no
C19 C18 H18 120.07 . . . no
C17 C18 H18 120.15 . . . no
C20 C19 H19 120.76 . . . no
C18 C19 H19 120.82 . . . no
N4 C20 H20 118.42 . . . no
C19 C20 H20 118.35 . . . no
C22 C21 H21 118.35 . . . no
N5 C21 H21 118.39 . . . no
C21 C22 H22 120.60 . . . no
C23 C22 H22 120.66 . . . no
C22 C23 H23 120.62 . . . no
C24 C23 H23 120.68 . . . no
C25 C24 H24 120.09 . . . no
C23 C24 H24 120.07 . . . no
C26 C27 H27 120.45 . . . no
C28 C27 H27 120.49 . . . no
C29 C28 H28 120.25 . . . no
C27 C28 H28 120.24 . . . no
C28 C29 H29 120.56 . . . no
C30 C29 H29 120.62 . . . no
C29 C30 H30 118.37 . . . no
N6 C30 H30 118.43 . . . no
N7 C31 C32 123.0(4) . . . no
C31 C32 C33 118.6(4) . . . no
C32 C33 C34 119.4(4) . . . no
C33 C34 C35 119.3(4) . . . no
C34 C35 C36 123.1(3) . . . no
N7 C35 C34 121.0(3) . . . no
N7 C35 C36 115.9(3) . . . no
N8 C36 C37 120.8(3) . . . no
C35 C36 C37 123.5(3) . . . no
N8 C36 C35 115.7(3) . . . no
C36 C37 C38 119.3(4) . . . no
C37 C38 C39 119.6(4) . . . no
C38 C39 C40 119.1(4) . . . no
N8 C40 C39 122.6(4) . . . no
N9 C41 C42 122.5(3) . . . no
C41 C42 C43 118.5(3) . . . no
C42 C43 C44 119.5(4) . . . no
C43 C44 C45 119.3(4) . . . no
C44 C45 C46 123.4(3) . . . no
N9 C45 C44 121.6(3) . . . no
N9 C45 C46 115.0(3) . . . no
C45 C46 C47 122.9(3) . . . no
N10 C46 C47 121.4(3) . . . no
N10 C46 C45 115.7(3) . . . no
C46 C47 C48 119.4(4) . . . no
C47 C48 C49 118.9(4) . . . no
C48 C49 C50 119.1(4) . . . no
N10 C50 C49 122.5(4) . . . no
N11 C51 C52 123.0(3) . . . no
C51 C52 C53 118.5(3) . . . no
C52 C53 C54 119.1(4) . . . no
C53 C54 C55 119.9(3) . . . no
N11 C55 C56 115.6(3) . . . no
N11 C55 C54 121.2(3) . . . no
C54 C55 C56 123.2(3) . . . no
C55 C56 C57 122.8(3) . . . no
N12 C56 C57 121.3(3) . . . no
N12 C56 C55 115.9(3) . . . no
C56 C57 C58 118.9(3) . . . no
C57 C58 C59 119.9(3) . . . no
C58 C59 C60 118.6(3) . . . no
N12 C60 C59 123.0(3) . . . no
C32 C31 H31 118.46 . . . no
N7 C31 H31 118.53 . . . no
C33 C32 H32 120.67 . . . no
C31 C32 H32 120.69 . . . no
C32 C33 H33 120.28 . . . no
C34 C33 H33 120.31 . . . no
C33 C34 H34 120.33 . . . no
C35 C34 H34 120.34 . . . no
C38 C37 H37 120.36 . . . no
C36 C37 H37 120.36 . . . no
C37 C38 H38 120.22 . . . no
C39 C38 H38 120.21 . . . no
C38 C39 H39 120.49 . . . no
C40 C39 H39 120.42 . . . no
C39 C40 H40 118.78 . . . no
N8 C40 H40 118.65 . . . no
N9 C41 H41 118.71 . . . no
C42 C41 H41 118.83 . . . no
C43 C42 H42 120.73 . . . no
C41 C42 H42 120.79 . . . no
C42 C43 H43 120.33 . . . no
C44 C43 H43 120.20 . . . no
C43 C44 H44 120.31 . . . no
C45 C44 H44 120.35 . . . no
C46 C47 H47 120.33 . . . no
C48 C47 H47 120.24 . . . no
C49 C48 H48 120.56 . . . no
C47 C48 H48 120.51 . . . no
C50 C49 H49 120.48 . . . no
C48 C49 H49 120.44 . . . no
N10 C50 H50 118.79 . . . no
C49 C50 H50 118.70 . . . no
N11 C51 H51 118.48 . . . no
C52 C51 H51 118.51 . . . no
C53 C52 H52 120.74 . . . no
C51 C52 H52 120.81 . . . no
C52 C53 H53 120.45 . . . no
C54 C53 H53 120.47 . . . no
C53 C54 H54 120.03 . . . no
C55 C54 H54 120.09 . . . no
C58 C57 H57 120.58 . . . no
C56 C57 H57 120.48 . . . no
C59 C58 H58 120.00 . . . no
C57 C58 H58 120.16 . . . no
C58 C59 H59 120.64 . . . no
C60 C59 H59 120.75 . . . no
C59 C60 H60 118.48 . . . no
N12 C60 H60 118.48 . . . no
O2 C61 O4 125.6(4) . . . no
O2 C61 C62 111.6(3) . . . no
O4 C61 C62 122.8(3) . . . no
O3 C62 O5 126.5(4) . . . no
O3 C62 C61 111.4(3) . . . no
O5 C62 C61 122.0(3) . . . no
O6 C63 O8 125.7(4) . . . no
O6 C63 C64 113.0(3) . . . no
O8 C63 C64 121.3(4) . . . no
O7 C64 O9 125.1(3) . . . no
O7 C64 C63 112.3(3) . . . no
O9 C64 C63 122.6(3) . . . no
O10 C65 O12 126.1(4) . . . no
O10 C65 C66 113.8(3) . . . no
O12 C65 C66 120.2(3) . . . no
O11 C66 O13 125.8(3) . . . no
O11 C66 C65 114.1(3) . . . no
O13 C66 C65 120.1(3) . . . no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Nb1 O7 2.099(2) . . no
Nb1 O10 2.125(2) . . no
Nb1 O11 2.201(2) . . no
Nb1 O3 2.118(2) . . no
Nb1 O1 1.718(2) . . no
Nb1 O2 2.100(2) . . no
Nb1 O6 2.169(2) . . no
Co1 N4 2.119(3) . . no
Co1 N1 2.118(3) . . no
Co1 N2 2.129(3) . . no
Co1 N3 2.132(3) . . no
Co1 N5 2.130(3) . . no
Co1 N6 2.126(3) . . no
Co2 N7 2.127(3) . . no
Co2 N8 2.120(3) . . no
Co2 N9 2.109(3) . . no
Co2 N10 2.135(3) . . no
Co2 N11 2.123(3) . . no
Co2 N12 2.103(3) . . no
O2 C61 1.291(4) . . no
O3 C62 1.296(4) . . no
O4 C61 1.214(4) . . no
O5 C62 1.210(5) . . no
O6 C63 1.273(5) . . no
O7 C64 1.294(4) . . no
O8 C63 1.232(5) . . no
O9 C64 1.217(5) . . no
O10 C65 1.284(4) . . no
O11 C66 1.275(4) . . no
O12 C65 1.218(5) . . no
O13 C66 1.228(4) . . no
N1 C1 1.350(4) . . no
N1 C5 1.350(4) . . no
N2 C6 1.354(5) . . no
N2 C10 1.340(4) . . no
N3 C11 1.337(5) . . no
N3 C15 1.346(5) . . no
N4 C16 1.349(4) . . no
N4 C20 1.340(4) . . no
N5 C21 1.334(4) . . no
N5 C25 1.350(4) . . no
N6 C26 1.352(4) . . no
N6 C30 1.343(4) . . no
N7 C31 1.345(4) . . no
N7 C35 1.344(4) . . no
N8 C36 1.350(4) . . no
N8 C40 1.340(4) . . no
N9 C41 1.342(4) . . no
N9 C45 1.346(4) . . no
N10 C50 1.348(5) . . no
N10 C46 1.342(4) . . no
N11 C51 1.338(4) . . no
N11 C55 1.351(4) . . no
N12 C60 1.347(4) . . no
N12 C56 1.346(4) . . no
O211 O212 1.385(17) . . no
C1 C2 1.373(6) . . no
C2 C3 1.369(6) . . no
C3 C4 1.376(5) . . no
C4 C5 1.388(5) . . no
C5 C6 1.473(4) . . no
C6 C7 1.390(5) . . no
C7 C8 1.375(5) . . no
C8 C9 1.375(6) . . no
C9 C10 1.373(5) . . no
C11 C12 1.385(6) . . no
C12 C13 1.358(8) . . no
C13 C14 1.386(6) . . no
C14 C15 1.389(5) . . no
C15 C16 1.481(5) . . no
C16 C17 1.395(5) . . no
C17 C18 1.372(6) . . no
C18 C19 1.367(6) . . no
C19 C20 1.376(6) . . no
C21 C22 1.381(5) . . no
C22 C23 1.375(5) . . no
C23 C24 1.380(5) . . no
C24 C25 1.389(4) . . no
C25 C26 1.475(4) . . no
C26 C27 1.389(5) . . no
C27 C28 1.389(5) . . no
C28 C29 1.358(5) . . no
C29 C30 1.379(5) . . no
C1 H1 0.9303 . . no
C2 H2 0.9300 . . no
C3 H3 0.9307 . . no
C4 H4 0.9302 . . no
C7 H7 0.9309 . . no
C8 H8 0.9291 . . no
C9 H9 0.9297 . . no
C10 H10 0.9313 . . no
C11 H11 0.9296 . . no
C12 H12 0.9312 . . no
C13 H13 0.9292 . . no
C14 H14 0.9303 . . no
C17 H17 0.9295 . . no
C18 H18 0.9308 . . no
C19 H19 0.9304 . . no
C20 H20 0.9302 . . no
C21 H21 0.9290 . . no
C22 H22 0.9305 . . no
C23 H23 0.9301 . . no
C24 H24 0.9297 . . no
C27 H27 0.9302 . . no
C28 H28 0.9301 . . no
C29 H29 0.9311 . . no
C30 H30 0.9304 . . no
C31 C32 1.363(6) . . no
C32 C33 1.370(6) . . no
C33 C34 1.382(6) . . no
C34 C35 1.384(5) . . no
C35 C36 1.475(5) . . no
C36 C37 1.393(5) . . no
C37 C38 1.384(6) . . no
C38 C39 1.350(6) . . no
C39 C40 1.383(5) . . no
C41 C42 1.384(5) . . no
C42 C43 1.378(6) . . no
C43 C44 1.374(5) . . no
C44 C45 1.384(5) . . no
C45 C46 1.486(5) . . no
C46 C47 1.397(5) . . no
C47 C48 1.385(6) . . no
C48 C49 1.372(6) . . no
C49 C50 1.386(6) . . no
C51 C52 1.380(5) . . no
C52 C53 1.378(5) . . no
C53 C54 1.374(5) . . no
C54 C55 1.382(5) . . no
C55 C56 1.483(4) . . no
C56 C57 1.391(5) . . no
C57 C58 1.376(5) . . no
C58 C59 1.367(5) . . no
C59 C60 1.366(5) . . no
C31 H31 0.9293 . . no
C32 H32 0.9303 . . no
C33 H33 0.9305 . . no
C34 H34 0.9302 . . no
C37 H37 0.9287 . . no
C38 H38 0.9310 . . no
C39 H39 0.9300 . . no
C40 H40 0.9294 . . no
C41 H41 0.9300 . . no
C42 H42 0.9303 . . no
C43 H43 0.9295 . . no
C44 H44 0.9291 . . no
C47 H47 0.9304 . . no
C48 H48 0.9310 . . no
C49 H49 0.9296 . . no
C50 H50 0.9298 . . no
C51 H51 0.9302 . . no
C52 H52 0.9293 . . no
C53 H53 0.9301 . . no
C54 H54 0.9303 . . no
C57 H57 0.9298 . . no
C58 H58 0.9302 . . no
C59 H59 0.9295 . . no
C60 H60 0.9290 . . no
C61 C62 1.537(5) . . no
C63 C64 1.532(5) . . no
C65 C66 1.548(5) . . no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C4 H4 O23 0.9300 2.5100 3.393(5) 158.00 1_545 no
C27 H27 O23 0.9300 2.5200 3.437(4) 168.00 2_545 no
C33 H33 O1 0.9300 2.4100 3.241(5) 149.00 4_564 no
C38 H38 O11 0.9300 2.5900 3.178(5) 122.00 . no
C39 H39 O9 0.9300 2.5300 3.418(5) 159.00 . no
C41 H41 O15 0.9300 2.3900 3.148(5) 139.00 4_554 no
C44 H44 O23 0.9300 2.4300 3.341(5) 167.00 1_545 no
C52 H52 O2 0.9300 2.5700 3.317(5) 138.00 4_554 no
C54 H54 O11 0.9300 2.4900 3.169(4) 130.00 2_645 no
C57 H57 O13 0.9300 2.3600 3.264(4) 163.00 2_645 no
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O11 Nb1 O2 C61 84.4(3) . . . . no
O1 Nb1 O3 C62 90.2(3) . . . . no
O2 Nb1 O3 C62 -2.0(2) . . . . no
O6 Nb1 O3 C62 -169.3(2) . . . . no
O7 Nb1 O3 C62 -34.3(3) . . . . no
O10 Nb1 O3 C62 177.8(3) . . . . no
O11 Nb1 O3 C62 -107.3(3) . . . . no
O1 Nb1 O6 C63 -108.2(3) . . . . no
O2 Nb1 O6 C63 -12.7(3) . . . . no
O3 Nb1 O6 C63 147.5(2) . . . . no
O7 Nb1 O6 C63 -1.6(2) . . . . no
O10 Nb1 O6 C63 160.3(3) . . . . no
O11 Nb1 O6 C63 84.9(3) . . . . no
O1 Nb1 O7 C64 89.4(3) . . . . no
O2 Nb1 O7 C64 179.4(3) . . . . no
O3 Nb1 O7 C64 -147.8(2) . . . . no
O6 Nb1 O7 C64 6.7(2) . . . . no
O10 Nb1 O7 C64 -21.5(3) . . . . no
O11 Nb1 O7 C64 -75.3(2) . . . . no
O1 Nb1 O10 C65 -175.3(3) . . . . no
O2 Nb1 O10 C65 84.6(3) . . . . no
O3 Nb1 O10 C65 84.4(3) . . . . no
O6 Nb1 O10 C65 -87.9(3) . . . . no
O7 Nb1 O10 C65 -59.7(3) . . . . no
O11 Nb1 O10 C65 -3.0(2) . . . . no
O2 Nb1 O11 C66 -141.7(2) . . . . no
O1 Nb1 O2 C61 -92.7(3) . . . . no
O3 Nb1 O2 C61 6.3(2) . . . . no
O6 Nb1 O2 C61 174.4(2) . . . . no
O7 Nb1 O2 C61 163.1(3) . . . . no
O10 Nb1 O2 C61 6.1(3) . . . . no
O10 Nb1 O11 C66 2.2(2) . . . . no
O3 Nb1 O11 C66 -71.6(2) . . . . no
O6 Nb1 O11 C66 77.0(2) . . . . no
O7 Nb1 O11 C66 150.3(2) . . . . no
N2 Co1 N1 C5 2.3(2) . . . . no
N3 Co1 N1 C1 -85.1(3) . . . . no
N3 Co1 N1 C5 93.5(2) . . . . no
N2 Co1 N1 C1 -176.4(3) . . . . no
N1 Co1 N2 C6 -3.4(2) . . . . no
N1 Co1 N2 C10 -179.8(3) . . . . no
N3 Co1 N2 C6 -97.8(2) . . . . no
N5 Co1 N1 C1 12.2(3) . . . . no
N5 Co1 N1 C5 -169.2(2) . . . . no
N6 Co1 N1 C1 89.2(3) . . . . no
N6 Co1 N1 C5 -92.2(2) . . . . no
N6 Co1 N2 C10 -89.3(3) . . . . no
N1 Co1 N3 C11 7.3(3) . . . . no
N1 Co1 N3 C15 -175.6(2) . . . . no
N2 Co1 N3 C11 84.5(3) . . . . no
N2 Co1 N3 C15 -98.4(2) . . . . no
N4 Co1 N3 C11 -179.5(3) . . . . no
N4 Co1 N3 C15 -2.4(2) . . . . no
N5 Co1 N3 C11 -88.6(3) . . . . no
N5 Co1 N3 C15 88.5(2) . . . . no
N2 Co1 N4 C16 90.4(2) . . . . no
N2 Co1 N4 C20 -86.7(3) . . . . no
N3 Co1 N2 C10 85.9(3) . . . . no
N4 Co1 N2 C6 -174.8(2) . . . . no
N4 Co1 N2 C10 8.9(3) . . . . no
N6 Co1 N2 C6 87.0(2) . . . . no
N5 Co1 N4 C16 -96.9(2) . . . . no
N5 Co1 N4 C20 85.9(3) . . . . no
N6 Co1 N4 C16 -174.0(2) . . . . no
N6 Co1 N4 C20 8.8(3) . . . . no
N1 Co1 N5 C21 -88.8(3) . . . . no
N1 Co1 N5 C25 85.6(2) . . . . no
N3 Co1 N5 C21 6.7(3) . . . . no
N3 Co1 N5 C25 -179.0(2) . . . . no
N4 Co1 N5 C21 83.7(3) . . . . no
N4 Co1 N5 C25 -101.9(2) . . . . no
N6 Co1 N5 C21 -179.0(3) . . . . no
N6 Co1 N5 C25 -4.6(2) . . . . no
N1 Co1 N6 C26 -92.8(2) . . . . no
N1 Co1 N6 C30 86.9(2) . . . . no
N2 Co1 N6 C26 -170.0(2) . . . . no
N2 Co1 N6 C30 9.7(3) . . . . no
N4 Co1 N6 C26 92.9(2) . . . . no
N4 Co1 N6 C30 -87.4(3) . . . . no
N5 Co1 N6 C26 2.3(2) . . . . no
N5 Co1 N6 C30 -178.1(3) . . . . no
N3 Co1 N4 C20 -177.6(3) . . . . no
N3 Co1 N4 C16 -0.5(2) . . . . no
N11 Co2 N7 C35 178.1(2) . . . . no
N11 Co2 N7 C31 1.6(3) . . . . no
N7 Co2 N8 C36 8.9(2) . . . . no
N7 Co2 N8 C40 -178.4(3) . . . . no
N9 Co2 N8 C36 -86.5(2) . . . . no
N9 Co2 N8 C40 86.2(3) . . . . no
N10 Co2 N8 C36 -163.7(2) . . . . no
N12 Co2 N7 C31 79.6(3) . . . . no
N12 Co2 N7 C35 -103.9(2) . . . . no
N11 Co2 N12 C60 178.4(3) . . . . no
N12 Co2 N8 C40 -88.0(3) . . . . no
N7 Co2 N9 C41 12.3(3) . . . . no
N7 Co2 N9 C45 -174.5(2) . . . . no
N8 Co2 N9 C41 89.5(3) . . . . no
N8 Co2 N9 C45 -97.3(2) . . . . no
N10 Co2 N9 C41 -176.9(3) . . . . no
N10 Co2 N9 C45 -3.8(2) . . . . no
N11 Co2 N9 C41 -82.7(3) . . . . no
N11 Co2 N9 C45 90.5(2) . . . . no
N8 Co2 N10 C46 87.6(2) . . . . no
N8 Co2 N10 C50 -83.1(3) . . . . no
N9 Co2 N10 C46 -2.3(2) . . . . no
N9 Co2 N10 C50 -173.0(3) . . . . no
N11 Co2 N10 C46 -96.1(2) . . . . no
N11 Co2 N10 C50 93.2(3) . . . . no
N8 Co2 N7 C31 176.9(3) . . . . no
N8 Co2 N7 C35 -6.6(2) . . . . no
N9 Co2 N7 C31 -93.7(3) . . . . no
N9 Co2 N7 C35 82.8(2) . . . . no
N9 Co2 N11 C55 -173.3(2) . . . . no
N10 Co2 N11 C51 84.5(3) . . . . no
N10 Co2 N11 C55 -95.7(2) . . . . no
N12 Co2 N11 C51 180.0(3) . . . . no
N12 Co2 N11 C55 -0.3(2) . . . . no
N7 Co2 N12 C56 -91.8(2) . . . . no
N7 Co2 N12 C60 84.2(3) . . . . no
N8 Co2 N12 C56 -169.2(2) . . . . no
N8 Co2 N12 C60 6.9(3) . . . . no
N10 Co2 N12 C56 96.3(2) . . . . no
N10 Co2 N12 C60 -87.6(3) . . . . no
N11 Co2 N12 C56 2.3(2) . . . . no
N12 Co2 N10 C46 -174.4(2) . . . . no
N12 Co2 N10 C50 14.9(3) . . . . no
N7 Co2 N11 C51 -88.9(3) . . . . no
N7 Co2 N11 C55 90.9(2) . . . . no
N9 Co2 N11 C51 7.0(3) . . . . no
N12 Co2 N8 C36 99.3(2) . . . . no
N10 Co2 N8 C40 9.0(3) . . . . no
Nb1 O2 C61 O4 170.9(3) . . . . no
Nb1 O2 C61 C62 -8.8(4) . . . . no
Nb1 O3 C62 O5 178.4(3) . . . . no
Nb1 O3 C62 C61 -1.5(4) . . . . no
Nb1 O6 C63 O8 175.7(3) . . . . no
Nb1 O6 C63 C64 -2.6(4) . . . . no
Nb1 O7 C64 O9 170.6(3) . . . . no
Nb1 O7 C64 C63 -9.8(4) . . . . no
Nb1 O10 C65 C66 3.2(4) . . . . no
Nb1 O10 C65 O12 -177.0(3) . . . . no
Nb1 O11 C66 O13 178.4(3) . . . . no
Nb1 O11 C66 C65 -1.4(4) . . . . no
C1 N1 C5 C4 -1.1(5) . . . . no
C1 N1 C5 C6 177.9(3) . . . . no
C5 N1 C1 C2 -0.5(5) . . . . no
Co1 N1 C1 C2 178.0(3) . . . . no
Co1 N1 C5 C4 -179.8(3) . . . . no
Co1 N1 C5 C6 -0.8(3) . . . . no
Co1 N2 C6 C7 -176.6(3) . . . . no
C6 N2 C10 C9 -0.3(5) . . . . no
Co1 N2 C10 C9 175.9(3) . . . . no
C10 N2 C6 C7 0.0(5) . . . . no
Co1 N2 C6 C5 4.1(4) . . . . no
C10 N2 C6 C5 -179.3(3) . . . . no
Co1 N3 C11 C12 174.8(3) . . . . no
C11 N3 C15 C16 -178.0(3) . . . . no
Co1 N3 C15 C14 -174.1(3) . . . . no
C15 N3 C11 C12 -2.3(5) . . . . no
C11 N3 C15 C14 3.2(5) . . . . no
Co1 N3 C15 C16 4.7(4) . . . . no
Co1 N4 C16 C15 3.0(4) . . . . no
C16 N4 C20 C19 -1.9(5) . . . . no
Co1 N4 C16 C17 -175.6(3) . . . . no
C20 N4 C16 C15 -179.7(3) . . . . no
C20 N4 C16 C17 1.8(5) . . . . no
Co1 N4 C20 C19 175.2(3) . . . . no
Co1 N5 C21 C22 172.2(3) . . . . no
C21 N5 C25 C26 -179.0(3) . . . . no
Co1 N5 C25 C24 -173.1(2) . . . . no
C25 N5 C21 C22 -2.1(5) . . . . no
C21 N5 C25 C24 1.7(4) . . . . no
Co1 N5 C25 C26 6.2(3) . . . . no
C30 N6 C26 C27 1.4(4) . . . . no
Co1 N6 C30 C29 179.2(3) . . . . no
C30 N6 C26 C25 -179.5(3) . . . . no
Co1 N6 C26 C25 0.2(3) . . . . no
Co1 N6 C26 C27 -178.8(2) . . . . no
C26 N6 C30 C29 -1.2(4) . . . . no
C31 N7 C35 C34 -0.2(5) . . . . no
C35 N7 C31 C32 -0.1(5) . . . . no
C31 N7 C35 C36 -179.6(3) . . . . no
Co2 N7 C35 C36 3.7(4) . . . . no
Co2 N7 C31 C32 176.3(3) . . . . no
Co2 N7 C35 C34 -176.9(3) . . . . no
C36 N8 C40 C39 2.2(5) . . . . no
Co2 N8 C36 C37 170.5(3) . . . . no
C40 N8 C36 C37 -2.8(5) . . . . no
Co2 N8 C36 C35 -9.8(3) . . . . no
C40 N8 C36 C35 176.9(3) . . . . no
Co2 N8 C40 C39 -170.3(3) . . . . no
Co2 N9 C45 C44 -171.5(3) . . . . no
Co2 N9 C41 C42 171.6(3) . . . . no
C41 N9 C45 C46 -177.7(3) . . . . no
Co2 N9 C45 C46 8.8(3) . . . . no
C41 N9 C45 C44 2.1(5) . . . . no
C45 N9 C41 C42 -1.4(5) . . . . no
C50 N10 C46 C47 0.4(5) . . . . no
Co2 N10 C50 C49 168.6(3) . . . . no
C50 N10 C46 C45 178.9(3) . . . . no
Co2 N10 C46 C45 7.4(3) . . . . no
C46 N10 C50 C49 -1.8(5) . . . . no
Co2 N10 C46 C47 -171.1(3) . . . . no
Co2 N11 C55 C54 178.9(3) . . . . no
C51 N11 C55 C56 178.1(3) . . . . no
Co2 N11 C55 C56 -1.6(3) . . . . no
C51 N11 C55 C54 -1.3(4) . . . . no
C55 N11 C51 C52 0.7(5) . . . . no
Co2 N11 C51 C52 -179.5(3) . . . . no
C60 N12 C56 C57 -0.2(5) . . . . no
C56 N12 C60 C59 -0.2(5) . . . . no
Co2 N12 C56 C55 -3.9(3) . . . . no
C60 N12 C56 C55 179.7(3) . . . . no
Co2 N12 C60 C59 -176.2(3) . . . . no
Co2 N12 C56 C57 176.2(2) . . . . no
N1 C1 C2 C3 1.5(6) . . . . no
C1 C2 C3 C4 -0.8(6) . . . . no
C2 C3 C4 C5 -0.7(6) . . . . no
C3 C4 C5 C6 -177.2(3) . . . . no
C3 C4 C5 N1 1.8(5) . . . . no
N1 C5 C6 N2 -2.2(4) . . . . no
C4 C5 C6 C7 -2.5(5) . . . . no
C4 C5 C6 N2 176.8(3) . . . . no
N1 C5 C6 C7 178.5(3) . . . . no
N2 C6 C7 C8 -0.1(5) . . . . no
C5 C6 C7 C8 179.1(3) . . . . no
C6 C7 C8 C9 0.5(6) . . . . no
C7 C8 C9 C10 -0.7(6) . . . . no
C8 C9 C10 N2 0.6(6) . . . . no
N3 C11 C12 C13 -0.3(6) . . . . no
C11 C12 C13 C14 1.9(6) . . . . no
C12 C13 C14 C15 -1.0(6) . . . . no
C13 C14 C15 C16 179.7(3) . . . . no
C13 C14 C15 N3 -1.6(5) . . . . no
C14 C15 C16 C17 -7.8(5) . . . . no
N3 C15 C16 C17 173.5(3) . . . . no
N3 C15 C16 N4 -5.1(4) . . . . no
C14 C15 C16 N4 173.7(3) . . . . no
C15 C16 C17 C18 -179.0(3) . . . . no
N4 C16 C17 C18 -0.6(5) . . . . no
C16 C17 C18 C19 -0.6(6) . . . . no
C17 C18 C19 C20 0.5(6) . . . . no
C18 C19 C20 N4 0.8(6) . . . . no
N5 C21 C22 C23 1.2(5) . . . . no
C21 C22 C23 C24 0.1(6) . . . . no
C22 C23 C24 C25 -0.4(6) . . . . no
C23 C24 C25 C26 -179.8(3) . . . . no
C23 C24 C25 N5 -0.5(5) . . . . no
N5 C25 C26 C27 174.8(3) . . . . no
C24 C25 C26 N6 175.0(3) . . . . no
C24 C25 C26 C27 -5.9(5) . . . . no
N5 C25 C26 N6 -4.3(4) . . . . no
C25 C26 C27 C28 -180.0(3) . . . . no
N6 C26 C27 C28 -1.0(5) . . . . no
C26 C27 C28 C29 0.2(6) . . . . no
C27 C28 C29 C30 0.1(6) . . . . no
C28 C29 C30 N6 0.4(5) . . . . no
N7 C31 C32 C33 0.0(6) . . . . no
C31 C32 C33 C34 0.3(6) . . . . no
C32 C33 C34 C35 -0.5(6) . . . . no
C33 C34 C35 C36 179.8(4) . . . . no
C33 C34 C35 N7 0.4(6) . . . . no
C34 C35 C36 C37 4.4(5) . . . . no
N7 C35 C36 N8 4.1(4) . . . . no
N7 C35 C36 C37 -176.2(3) . . . . no
C34 C35 C36 N8 -175.3(3) . . . . no
N8 C36 C37 C38 1.2(5) . . . . no
C35 C36 C37 C38 -178.5(3) . . . . no
C36 C37 C38 C39 1.1(6) . . . . no
C37 C38 C39 C40 -1.7(6) . . . . no
C38 C39 C40 N8 0.1(6) . . . . no
N9 C41 C42 C43 -0.6(6) . . . . no
C41 C42 C43 C44 1.9(6) . . . . no
C42 C43 C44 C45 -1.3(6) . . . . no
C43 C44 C45 C46 179.0(3) . . . . no
C43 C44 C45 N9 -0.7(5) . . . . no
N9 C45 C46 C47 167.7(3) . . . . no
C44 C45 C46 C47 -12.0(5) . . . . no
N9 C45 C46 N10 -10.8(4) . . . . no
C44 C45 C46 N10 169.5(3) . . . . no
N10 C46 C47 C48 0.9(5) . . . . no
C45 C46 C47 C48 -177.5(3) . . . . no
C46 C47 C48 C49 -0.7(6) . . . . no
C47 C48 C49 C50 -0.8(6) . . . . no
C48 C49 C50 N10 2.1(6) . . . . no
N11 C51 C52 C53 0.4(5) . . . . no
C51 C52 C53 C54 -1.0(6) . . . . no
C52 C53 C54 C55 0.5(6) . . . . no
C53 C54 C55 C56 -178.7(3) . . . . no
C53 C54 C55 N11 0.7(5) . . . . no
C54 C55 C56 C57 3.0(5) . . . . no
C54 C55 C56 N12 -176.9(3) . . . . no
N11 C55 C56 N12 3.7(4) . . . . no
N11 C55 C56 C57 -176.5(3) . . . . no
N12 C56 C57 C58 -0.1(5) . . . . no
C55 C56 C57 C58 -179.9(3) . . . . no
C56 C57 C58 C59 0.6(6) . . . . no
C57 C58 C59 C60 -0.9(6) . . . . no
C58 C59 C60 N12 0.7(6) . . . . no
O2 C61 C62 O5 -173.6(3) . . . . no
O4 C61 C62 O3 -173.4(3) . . . . no
O4 C61 C62 O5 6.7(6) . . . . no
O2 C61 C62 O3 6.3(4) . . . . no
O8 C63 C64 O7 -170.6(3) . . . . no
O6 C63 C64 O9 -172.7(3) . . . . no
O8 C63 C64 O9 9.0(5) . . . . no
O6 C63 C64 O7 7.7(4) . . . . no
O10 C65 C66 O11 -1.1(4) . . . . no
O12 C65 C66 O13 -0.7(5) . . . . no
O10 C65 C66 O13 179.2(3) . . . . no
O12 C65 C66 O11 179.1(3) . . . . no
