#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:50:59 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179734 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/30/7003034.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_7003034
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_absolute_configuration ad
_chemical_formula_moiety         '2(C30 H24 N6 Ni), C6 Nb O13, 12(H2 O), Cl'
_chemical_formula_structural     '2(C30 H24 N6 Ni), C6 Nb O13, 12(H2 O), Cl'
_chemical_formula_sum            'C66 H72 Cl N12 Nb Ni2 O25'
_chemical_formula_weight         1679.14
_chemical_name_systematic
;
?
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.0580(10)
_cell_length_b                   22.039(2)
_cell_length_c                   22.398(2)
_cell_measurement_reflns_used    22608
_cell_measurement_temperature    200(3)
_cell_measurement_theta_max      30.49
_cell_measurement_theta_min      3.40
_cell_volume                     7433.1(11)
_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  'SHELXL97 (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 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Nonius-Kappa CCD'
_diffrn_measurement_method       'omega 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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0483
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            22608
_diffrn_reflns_reduction_process
;
?
;
_diffrn_reflns_theta_full        30.49
_diffrn_reflns_theta_max         30.49
_diffrn_reflns_theta_min         3.40
_exptl_absorpt_coefficient_mu    0.775
_exptl_absorpt_correction_T_max  0.93
_exptl_absorpt_correction_T_min  0.91
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO-SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            'dark pink'
_exptl_crystal_density_diffrn    1.500
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       polyhedral
_exptl_crystal_F_000             3464
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.487
_refine_diff_density_min         -0.766
_refine_diff_density_rms         0.074
_refine_ls_abs_structure_details 'Flack H.D. (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.004(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1033
_refine_ls_number_reflns         22608
_refine_ls_number_restraints     43
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0740
_refine_ls_R_factor_gt           0.0461
_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)+(0.0775P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1143
_refine_ls_wR_factor_ref         0.1270
_reflns_number_gt                16952
_reflns_number_total             22608
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b707937k.txt
_cod_data_source_block           V
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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_database_code               7003034
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,-y,1/2+z
1/2+x,1/2-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
Ni1 Ni Uani 0.36274(2) 0.32974(2) -0.00035(2) 1.000 0.0257(1) . .
N1 N Uani 0.25272(16) 0.33763(12) 0.05557(11) 1.000 0.0280(7) . .
N2 N Uani 0.28761(16) 0.39551(11) -0.04523(11) 1.000 0.0274(7) . .
N3 N Uani 0.43981(17) 0.39182(12) 0.04698(11) 1.000 0.0294(7) . .
N4 N Uani 0.47262(17) 0.33695(12) -0.05511(11) 1.000 0.0312(8) . .
N5 N Uani 0.41404(17) 0.25313(12) 0.04374(11) 1.000 0.0305(8) . .
N6 N Uani 0.30240(18) 0.25948(11) -0.04763(12) 1.000 0.0311(8) . .
C1 C Uani 0.2417(2) 0.31022(16) 0.10887(15) 1.000 0.0363(10) . .
C2 C Uani 0.1685(2) 0.31944(17) 0.14368(16) 1.000 0.0427(11) . .
C3 C Uani 0.1021(3) 0.35657(19) 0.12401(17) 1.000 0.0497(12) . .
C4 C Uani 0.1116(2) 0.38405(17) 0.06807(17) 1.000 0.0434(11) . .
C5 C Uani 0.1879(2) 0.37455(14) 0.03609(14) 1.000 0.0296(8) . .
C6 C Uani 0.2065(2) 0.40510(13) -0.02178(14) 1.000 0.0287(8) . .
C7 C Uani 0.1445(2) 0.44116(16) -0.05077(15) 1.000 0.0381(10) . .
C8 C Uani 0.1670(2) 0.46736(16) -0.10534(15) 1.000 0.0409(10) . .
C9 C Uani 0.2501(3) 0.45777(16) -0.12834(16) 1.000 0.0421(11) . .
C10 C Uani 0.3080(2) 0.42109(15) -0.09742(14) 1.000 0.0340(9) . .
C11 C Uani 0.4202(2) 0.41773(15) 0.09936(14) 1.000 0.0357(10) . .
C12 C Uani 0.4776(2) 0.45529(16) 0.12917(16) 1.000 0.0406(11) . .
C13 C Uani 0.5578(3) 0.46880(16) 0.10515(17) 1.000 0.0428(11) . .
C14 C Uani 0.5795(2) 0.44412(16) 0.04900(17) 1.000 0.0404(11) . .
C15 C Uani 0.51848(19) 0.40543(13) 0.02170(14) 1.000 0.0281(8) . .
C16 C Uani 0.5371(2) 0.37554(14) -0.03656(14) 1.000 0.0326(9) . .
C17 C Uani 0.6142(2) 0.38563(18) -0.06941(17) 1.000 0.0455(11) . .
C18 C Uani 0.6255(3) 0.35451(19) -0.12253(18) 1.000 0.0520(12) . .
C19 C Uani 0.5594(3) 0.31592(19) -0.14325(17) 1.000 0.0495(11) . .
C20 C Uani 0.4841(2) 0.30756(17) -0.10749(15) 1.000 0.0390(10) . .
C21 C Uani 0.4727(2) 0.25312(17) 0.08848(16) 1.000 0.0407(11) . .
C22 C Uani 0.4981(3) 0.20019(19) 0.11818(18) 1.000 0.0497(14) . .
C23 C Uani 0.4597(3) 0.14589(19) 0.10169(17) 1.000 0.0487(12) . .
C24 C Uani 0.4000(3) 0.14614(17) 0.05482(17) 1.000 0.0459(11) . .
C25 C Uani 0.3793(2) 0.19995(14) 0.02601(14) 1.000 0.0330(9) . .
C26 C Uani 0.3176(2) 0.20288(14) -0.02522(15) 1.000 0.0332(9) . .
C27 C Uani 0.2805(3) 0.15220(16) -0.05198(17) 1.000 0.0435(11) . .
C28 C Uani 0.2279(3) 0.15795(17) -0.10166(17) 1.000 0.0450(11) . .
C29 C Uani 0.2123(2) 0.21518(18) -0.12432(16) 1.000 0.0440(11) . .
C30 C Uani 0.2501(2) 0.26422(16) -0.09545(15) 1.000 0.0369(10) . .
Ni2 Ni Uani 0.36217(2) 0.67103(2) 0.02738(2) 1.000 0.0263(1) . .
N7 N Uani 0.47724(17) 0.66452(12) 0.07798(11) 1.000 0.0305(8) . .
N8 N Uani 0.43604(17) 0.60902(11) -0.02253(11) 1.000 0.0294(7) . .
N9 N Uani 0.29203(17) 0.60479(12) 0.07310(12) 1.000 0.0300(8) . .
N10 N Uani 0.24995(18) 0.66269(12) -0.02650(13) 1.000 0.0346(8) . .
N11 N Uani 0.30551(18) 0.74292(12) 0.07573(12) 1.000 0.0322(8) . .
N12 N Uani 0.41220(19) 0.74621(12) -0.01838(12) 1.000 0.0321(8) . .
C31 C Uani 0.4913(2) 0.69061(17) 0.13107(16) 1.000 0.0400(10) . .
C32 C Uani 0.5695(3) 0.68275(18) 0.16256(18) 1.000 0.0507(12) . .
C33 C Uani 0.6354(3) 0.6478(2) 0.1385(2) 1.000 0.0593(14) . .
C34 C Uani 0.6214(3) 0.62026(18) 0.08406(19) 1.000 0.0495(11) . .
C35 C Uani 0.5416(2) 0.62959(15) 0.05474(15) 1.000 0.0331(9) . .
C36 C Uani 0.5203(2) 0.59995(14) -0.00388(15) 1.000 0.0319(9) . .
C37 C Uani 0.5804(3) 0.56708(18) -0.03607(17) 1.000 0.0458(11) . .
C38 C Uani 0.5549(3) 0.54169(19) -0.08978(18) 1.000 0.0527(12) . .
C39 C Uani 0.4689(3) 0.54785(19) -0.10806(16) 1.000 0.0551(13) . .
C40 C Uani 0.4115(3) 0.58266(15) -0.07437(15) 1.000 0.0405(10) . .
C41 C Uani 0.3164(2) 0.57885(15) 0.12448(15) 1.000 0.0359(10) . .
C42 C Uani 0.2616(3) 0.53725(17) 0.15479(16) 1.000 0.0445(11) . .
C43 C Uani 0.1826(3) 0.52179(18) 0.12988(19) 1.000 0.0500(12) . .
C44 C Uani 0.1579(3) 0.54757(17) 0.07580(17) 1.000 0.0464(11) . .
C45 C Uani 0.2129(2) 0.58988(14) 0.04839(15) 1.000 0.0330(9) . .
C46 C Uani 0.1910(2) 0.62114(15) -0.00773(15) 1.000 0.0349(9) . .
C47 C Uani 0.1141(3) 0.60940(19) -0.04124(18) 1.000 0.0500(12) . .
C48 C Uani 0.1001(3) 0.6387(2) -0.09388(19) 1.000 0.0583(14) . .
C49 C Uani 0.1611(3) 0.6803(2) -0.11257(17) 1.000 0.0580(15) . .
C50 C Uani 0.2355(3) 0.69168(17) -0.07893(17) 1.000 0.0449(11) . .
C51 C Uani 0.2515(2) 0.73830(17) 0.12310(15) 1.000 0.0400(11) . .
C52 C Uani 0.2145(3) 0.78808(18) 0.15111(18) 1.000 0.0490(12) . .
C53 C Uani 0.2350(3) 0.84542(18) 0.12986(19) 1.000 0.0517(12) . .
C54 C Uani 0.2904(3) 0.85073(17) 0.08185(17) 1.000 0.0455(11) . .
C55 C Uani 0.3248(2) 0.79891(14) 0.05479(15) 1.000 0.0330(9) . .
C56 C Uani 0.3842(2) 0.80038(14) 0.00216(14) 1.000 0.0320(9) . .
C57 C Uani 0.4088(3) 0.85386(16) -0.02537(17) 1.000 0.0438(11) . .
C58 C Uani 0.4633(3) 0.85121(18) -0.07553(17) 1.000 0.0485(13) . .
C59 C Uani 0.4919(3) 0.79608(18) -0.09612(16) 1.000 0.0433(11) . .
C60 C Uani 0.4659(2) 0.74508(16) -0.06613(15) 1.000 0.0385(11) . .
Nb1 Nb Uani 0.84210(2) 0.48828(1) 0.20084(1) 1.000 0.0296(1) . .
O1 O Uani 0.82403(16) 0.41117(10) 0.20347(12) 1.000 0.0433(7) . .
O2 O Uani 0.77480(13) 0.50389(12) 0.11920(10) 1.000 0.0367(7) . .
O3 O Uani 0.93927(13) 0.48381(12) 0.12901(10) 1.000 0.0357(7) . .
O4 O Uani 0.78034(14) 0.51212(12) 0.01992(10) 1.000 0.0399(7) . .
O5 O Uani 0.96431(14) 0.49301(12) 0.03082(10) 1.000 0.0383(7) . .
O6 O Uani 0.82542(15) 0.49574(11) 0.29530(10) 1.000 0.0423(7) . .
O7 O Uani 0.71590(15) 0.52607(12) 0.21685(10) 1.000 0.0419(8) . .
O8 O Uani 0.73916(17) 0.52413(15) 0.37050(11) 1.000 0.0515(9) . .
O9 O Uani 0.62891(19) 0.57534(14) 0.28184(12) 1.000 0.0549(9) . .
O10 O Uani 0.96916(14) 0.48350(11) 0.23893(10) 1.000 0.0358(6) . .
O11 O Uani 0.89007(15) 0.58280(10) 0.20503(11) 1.000 0.0389(7) . .
O12 O Uani 1.09051(17) 0.53436(14) 0.26777(13) 1.000 0.0557(9) . .
O13 O Uani 1.0094(2) 0.63937(13) 0.22358(13) 1.000 0.0598(10) . .
C61 C Uani 0.81454(18) 0.50430(14) 0.06856(13) 1.000 0.0288(8) . .
C62 C Uani 0.91490(18) 0.49291(13) 0.07492(14) 1.000 0.0285(8) . .
C63 C Uani 0.7553(2) 0.51935(17) 0.31800(14) 1.000 0.0364(9) . .
C64 C Uani 0.6923(2) 0.54334(16) 0.26946(16) 1.000 0.0379(10) . .
C65 C Uani 1.0159(2) 0.53216(17) 0.24575(14) 1.000 0.0370(10) . .
C66 C Uani 0.9698(2) 0.59120(16) 0.22363(14) 1.000 0.0382(10) . .
O14 O Uani 0.9164(2) 0.29542(15) 0.21127(16) 1.000 0.0678(11) . .
O15 O Uani 1.0595(2) 0.30844(14) 0.29222(15) 1.000 0.0600(10) . .
O16 O Uani 1.1599(3) 0.4113(2) 0.2759(2) 1.000 0.106(2) . .
O17 O Uani 0.8236(2) 0.71028(16) 0.20034(17) 1.000 0.0713(11) . .
O18 O Uani 0.7014(2) 0.70206(16) 0.29282(16) 1.000 0.0646(11) . .
O19 O Uani 0.4476(2) 0.57107(14) 0.24564(17) 1.000 0.0661(11) . .
O20 O Uani 0.4053(3) 0.30217(16) 0.21908(16) 1.000 0.0743(11) . .
O21 O Uani 0.5759(3) 0.2825(2) 0.25944(19) 1.000 0.0887(16) . .
O22 O Uani 0.65395(19) 0.17418(14) 0.23486(19) 1.000 0.0732(13) . .
O23 O Uani 0.8330(2) 0.18283(18) 0.2232(2) 1.000 0.0880(14) . .
O24 O Uani 0.5619(4) 0.4192(3) 0.3057(2) 1.000 0.222(4) . .
O25 O Uani 0.57041(18) 0.48945(16) 0.40987(12) 1.000 0.0554(9) . .
Cl1 Cl Uani 0.36161(10) 0.43566(6) 0.26556(6) 1.000 0.0742(4) . .
H1 H Uiso 0.28570 0.28400 0.12250 1.000 0.0440 calc R
H2 H Uiso 0.16400 0.30050 0.18070 1.000 0.0510 calc R
H3 H Uiso 0.05180 0.36340 0.14720 1.000 0.0600 calc R
H4 H Uiso 0.06660 0.40850 0.05280 1.000 0.0520 calc R
H7 H Uiso 0.08880 0.44770 -0.03400 1.000 0.0460 calc R
H8 H Uiso 0.12610 0.49110 -0.12590 1.000 0.0490 calc R
H9 H Uiso 0.26700 0.47570 -0.16420 1.000 0.0510 calc R
H10 H Uiso 0.36380 0.41380 -0.11360 1.000 0.0410 calc R
H11 H Uiso 0.36510 0.40990 0.11640 1.000 0.0430 calc R
H12 H Uiso 0.46150 0.47150 0.16590 1.000 0.0490 calc R
H13 H Uiso 0.59760 0.49380 0.12530 1.000 0.0510 calc R
H14 H Uiso 0.63320 0.45340 0.03060 1.000 0.0490 calc R
H17 H Uiso 0.65720 0.41270 -0.05590 1.000 0.0540 calc R
H18 H Uiso 0.67740 0.35950 -0.14440 1.000 0.0620 calc R
H19 H Uiso 0.56500 0.29620 -0.17980 1.000 0.0600 calc R
H20 H Uiso 0.44030 0.28080 -0.12030 1.000 0.0470 calc R
H21 H Uiso 0.49760 0.28980 0.10030 1.000 0.0490 calc R
H22 H Uiso 0.54010 0.20150 0.14860 1.000 0.0600 calc R
H23 H Uiso 0.47360 0.11010 0.12160 1.000 0.0580 calc R
H24 H Uiso 0.37370 0.11010 0.04260 1.000 0.0550 calc R
H27 H Uiso 0.29140 0.11390 -0.03610 1.000 0.0520 calc R
H28 H Uiso 0.20320 0.12390 -0.11970 1.000 0.0540 calc R
H29 H Uiso 0.17740 0.22060 -0.15810 1.000 0.0530 calc R
H30 H Uiso 0.23820 0.30280 -0.11020 1.000 0.0440 calc R
H31 H Uiso 0.44700 0.71490 0.14740 1.000 0.0480 calc R
H32 H Uiso 0.57710 0.70100 0.19960 1.000 0.0610 calc R
H33 H Uiso 0.68900 0.64280 0.15850 1.000 0.0710 calc R
H34 H Uiso 0.66490 0.59570 0.06720 1.000 0.0590 calc R
H37 H Uiso 0.63800 0.56180 -0.02200 1.000 0.0550 calc R
H38 H Uiso 0.59570 0.52070 -0.11310 1.000 0.0630 calc R
H39 H Uiso 0.44920 0.52890 -0.14270 1.000 0.0660 calc R
H40 H Uiso 0.35360 0.58820 -0.08790 1.000 0.0490 calc R
H41 H Uiso 0.37140 0.58860 0.14080 1.000 0.0430 calc R
H42 H Uiso 0.27910 0.52070 0.19110 1.000 0.0530 calc R
H43 H Uiso 0.14540 0.49420 0.14880 1.000 0.0600 calc R
H44 H Uiso 0.10450 0.53650 0.05790 1.000 0.0560 calc R
H47 H Uiso 0.07260 0.58150 -0.02740 1.000 0.0600 calc R
H48 H Uiso 0.04990 0.63050 -0.11670 1.000 0.0700 calc R
H49 H Uiso 0.15230 0.70110 -0.14820 1.000 0.0700 calc R
H50 H Uiso 0.27680 0.71990 -0.09240 1.000 0.0540 calc R
H51 H Uiso 0.23840 0.69990 0.13780 1.000 0.0480 calc R
H52 H Uiso 0.17650 0.78320 0.18350 1.000 0.0590 calc R
H53 H Uiso 0.21140 0.87980 0.14800 1.000 0.0620 calc R
H54 H Uiso 0.30520 0.88890 0.06730 1.000 0.0550 calc R
H57 H Uiso 0.38920 0.89100 -0.01070 1.000 0.0520 calc R
H58 H Uiso 0.48030 0.88670 -0.09490 1.000 0.0580 calc R
H59 H Uiso 0.52800 0.79340 -0.12970 1.000 0.0520 calc R
H60 H Uiso 0.48650 0.70770 -0.07950 1.000 0.0460 calc R
H141 H Uiso 0.880(3) 0.3228(16) 0.2024(19) 1.000 0.0810 . .
H142 H Uiso 0.935(3) 0.304(2) 0.2451(12) 1.000 0.0810 . .
H151 H Uiso 1.087(3) 0.2789(11) 0.306(2) 1.000 0.0720 . .
H152 H Uiso 1.088(3) 0.3392(10) 0.302(2) 1.000 0.0720 . .
H161 H Uiso 1.126(4) 0.435(2) 0.2563(17) 1.000 0.1280 . .
H162 H Uiso 1.202(3) 0.406(3) 0.252(2) 1.000 0.1280 . .
H171 H Uiso 0.844(3) 0.6749(10) 0.200(2) 1.000 0.0850 . .
H172 H Uiso 0.824(4) 0.720(2) 0.2368(8) 1.000 0.0850 . .
H181 H Uiso 0.664(2) 0.6743(13) 0.297(2) 1.000 0.0780 . .
H182 H Uiso 0.673(2) 0.7325(11) 0.281(2) 1.000 0.0780 . .
H191 H Uiso 0.5029(8) 0.5729(19) 0.248(2) 1.000 0.0790 . .
H192 H Uiso 0.433(3) 0.5372(11) 0.2595(19) 1.000 0.0790 . .
H201 H Uiso 0.378(3) 0.3305(17) 0.2356(18) 1.000 0.0890 . .
H202 H Uiso 0.434(2) 0.2860(13) 0.2463(15) 1.000 0.0890 . .
H211 H Uiso 0.6076(17) 0.2592(16) 0.2783(14) 1.000 0.1070 . .
H212 H Uiso 0.581(4) 0.3169(10) 0.274(3) 1.000 0.1070 . .
H221 H Uiso 0.619(2) 0.1453(14) 0.240(3) 1.000 0.0880 . .
H222 H Uiso 0.7038(13) 0.1593(18) 0.231(3) 1.000 0.0880 . .
H231 H Uiso 0.864(3) 0.2108(12) 0.2075(19) 1.000 0.1060 . .
H232 H Uiso 0.864(3) 0.1514(12) 0.219(3) 1.000 0.1060 . .
H241 H Uiso 0.52040 0.44370 0.30060 1.000 0.2670 . .
H242 H Uiso 0.575(6) 0.422(4) 0.3419(14) 1.000 0.2670 . .
H251 H Uiso 0.562(2) 0.5091(18) 0.4418(12) 1.000 0.0670 . .
H252 H Uiso 0.6226(13) 0.4997(19) 0.4005(17) 1.000 0.0670 . .
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'
Ni Ni 0.3393 1.1124 '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'
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 142.70(8) . . . no
O2 Nb1 O11 92.29(9) . . . no
O3 Nb1 O6 144.51(8) . . . no
O3 Nb1 O7 138.62(9) . . . no
O3 Nb1 O10 71.65(8) . . . no
O3 Nb1 O11 81.61(9) . . . no
O6 Nb1 O7 72.23(9) . . . no
O6 Nb1 O10 73.04(9) . . . no
O6 Nb1 O11 85.62(9) . . . no
O7 Nb1 O10 140.70(9) . . . no
O7 Nb1 O11 85.11(9) . . . no
O10 Nb1 O11 74.43(9) . . . no
O1 Nb1 O6 91.35(11) . . . no
O1 Nb1 O7 104.00(11) . . . no
O1 Nb1 O10 94.63(11) . . . no
O1 Nb1 O11 169.05(10) . . . no
O2 Nb1 O3 72.00(8) . . . no
O2 Nb1 O6 141.79(8) . . . no
O2 Nb1 O7 69.58(8) . . . no
O1 Nb1 O3 94.98(11) . . . no
O1 Nb1 O2 96.56(11) . . . no
N1 Ni1 N3 94.72(10) . . . no
N1 Ni1 N4 170.78(11) . . . no
N1 Ni1 N6 91.19(10) . . . no
N2 Ni1 N3 95.19(10) . . . no
N1 Ni1 N5 94.41(10) . . . no
N1 Ni1 N2 78.55(10) . . . no
N4 Ni1 N5 92.66(10) . . . no
N4 Ni1 N6 96.01(10) . . . no
N5 Ni1 N6 78.60(10) . . . no
N3 Ni1 N6 171.48(10) . . . no
N2 Ni1 N5 168.21(10) . . . no
N2 Ni1 N6 91.99(10) . . . no
N2 Ni1 N4 95.41(10) . . . no
N3 Ni1 N5 94.80(10) . . . no
N3 Ni1 N4 78.78(10) . . . no
N7 Ni2 N8 78.60(10) . . . no
N11 Ni2 N12 78.53(11) . . . no
N8 Ni2 N10 93.69(10) . . . no
N8 Ni2 N11 170.68(10) . . . no
N7 Ni2 N9 96.14(10) . . . no
N7 Ni2 N10 170.68(10) . . . no
N7 Ni2 N11 96.30(10) . . . no
N7 Ni2 N12 91.24(11) . . . no
N8 Ni2 N9 94.31(10) . . . no
N10 Ni2 N12 94.49(11) . . . no
N9 Ni2 N10 79.10(11) . . . no
N9 Ni2 N11 93.99(10) . . . no
N8 Ni2 N12 93.69(10) . . . no
N10 Ni2 N11 92.05(11) . . . no
N9 Ni2 N12 170.05(11) . . . no
Nb1 O2 C61 122.77(18) . . . no
Nb1 O3 C62 119.94(17) . . . no
Nb1 O6 C63 121.4(2) . . . no
Nb1 O7 C64 121.4(2) . . . no
Nb1 O10 C65 120.2(2) . . . no
Nb1 O11 C66 117.1(2) . . . no
H141 O14 H142 106(4) . . . no
H151 O15 H152 107(4) . . . no
Ni1 N1 C5 115.7(2) . . . no
Ni1 N1 C1 126.3(2) . . . no
C1 N1 C5 118.0(3) . . . no
Ni1 N2 C6 114.28(19) . . . no
Ni1 N2 C10 126.1(2) . . . no
C6 N2 C10 119.0(3) . . . no
Ni1 N3 C15 115.0(2) . . . no
Ni1 N3 C11 127.1(2) . . . no
C11 N3 C15 117.9(3) . . . no
Ni1 N4 C16 116.1(2) . . . no
Ni1 N4 C20 125.5(2) . . . no
C16 N4 C20 118.4(3) . . . no
Ni1 N5 C25 114.7(2) . . . no
Ni1 N5 C21 126.5(2) . . . no
C21 N5 C25 118.6(3) . . . no
Ni1 N6 C26 114.8(2) . . . no
C26 N6 C30 117.8(3) . . . no
Ni1 N6 C30 127.4(2) . . . no
H161 O16 H162 102(5) . . . no
Ni2 N7 C31 126.0(2) . . . no
C31 N7 C35 118.5(3) . . . no
Ni2 N7 C35 115.5(2) . . . no
Ni2 N8 C40 126.6(2) . . . no
C36 N8 C40 117.4(3) . . . no
Ni2 N8 C36 115.6(2) . . . no
C41 N9 C45 119.3(3) . . . no
Ni2 N9 C45 114.7(2) . . . no
Ni2 N9 C41 125.9(2) . . . no
C46 N10 C50 119.1(3) . . . no
Ni2 N10 C50 126.2(3) . . . no
Ni2 N10 C46 114.5(2) . . . no
Ni2 N11 C55 115.0(2) . . . no
C51 N11 C55 118.3(3) . . . no
Ni2 N11 C51 126.7(2) . . . no
Ni2 N12 C56 115.0(2) . . . no
C56 N12 C60 118.5(3) . . . no
Ni2 N12 C60 126.4(2) . . . no
H171 O17 H172 104(4) . . . no
H181 O18 H182 106(3) . . . no
H191 O19 H192 106(4) . . . no
H201 O20 H202 105(4) . . . no
N1 C1 C2 122.6(3) . . . no
C1 C2 C3 119.8(3) . . . no
C2 C3 C4 118.3(4) . . . no
C3 C4 C5 119.2(3) . . . no
N1 C5 C6 114.9(3) . . . no
C4 C5 C6 123.0(3) . . . no
N1 C5 C4 122.1(3) . . . no
N2 C6 C5 116.1(3) . . . no
C5 C6 C7 122.7(3) . . . no
N2 C6 C7 121.2(3) . . . no
C6 C7 C8 119.0(3) . . . no
C7 C8 C9 119.2(3) . . . no
C8 C9 C10 118.7(3) . . . no
N2 C10 C9 122.9(3) . . . no
N3 C11 C12 123.1(3) . . . no
C11 C12 C13 120.1(3) . . . no
C12 C13 C14 118.5(3) . . . no
C13 C14 C15 118.3(3) . . . no
C14 C15 C16 122.1(3) . . . no
N3 C15 C16 115.8(3) . . . no
N3 C15 C14 122.1(3) . . . no
N4 C16 C17 122.4(3) . . . no
N4 C16 C15 114.3(3) . . . no
C15 C16 C17 123.3(3) . . . no
C16 C17 C18 118.5(3) . . . no
C17 C18 C19 120.2(4) . . . no
C18 C19 C20 118.0(4) . . . no
N4 C20 C19 122.5(3) . . . no
N5 C21 C22 122.6(3) . . . no
C21 C22 C23 118.8(4) . . . no
C22 C23 C24 118.2(4) . . . no
C23 C24 C25 120.2(4) . . . no
C24 C25 C26 122.7(3) . . . no
N5 C25 C24 121.4(3) . . . no
N5 C25 C26 115.9(3) . . . no
N6 C26 C25 115.5(3) . . . no
C25 C26 C27 123.7(3) . . . no
N6 C26 C27 120.7(3) . . . no
C26 C27 C28 120.6(3) . . . no
C27 C28 C29 118.8(3) . . . no
C28 C29 C30 118.2(3) . . . no
N6 C30 C29 123.9(3) . . . no
N1 C1 H1 118.75 . . . no
C2 C1 H1 118.67 . . . no
C1 C2 H2 120.05 . . . no
C3 C2 H2 120.20 . . . no
C4 C3 H3 120.87 . . . no
C2 C3 H3 120.86 . . . no
C5 C4 H4 120.45 . . . no
C3 C4 H4 120.35 . . . no
C8 C7 H7 120.61 . . . no
C6 C7 H7 120.43 . . . no
C9 C8 H8 120.37 . . . no
C7 C8 H8 120.42 . . . no
C8 C9 H9 120.59 . . . no
C10 C9 H9 120.70 . . . no
C9 C10 H10 118.58 . . . no
N2 C10 H10 118.49 . . . no
N3 C11 H11 118.55 . . . no
C12 C11 H11 118.37 . . . no
C13 C12 H12 119.97 . . . no
C11 C12 H12 119.94 . . . no
C12 C13 H13 120.75 . . . no
C14 C13 H13 120.80 . . . no
C13 C14 H14 120.81 . . . no
C15 C14 H14 120.85 . . . no
C18 C17 H17 120.77 . . . no
C16 C17 H17 120.70 . . . no
C17 C18 H18 119.88 . . . no
C19 C18 H18 119.95 . . . no
C18 C19 H19 120.99 . . . no
C20 C19 H19 121.00 . . . no
C19 C20 H20 118.76 . . . no
N4 C20 H20 118.75 . . . no
C22 C21 H21 118.71 . . . no
N5 C21 H21 118.70 . . . no
H211 O21 H212 109(5) . . . no
C21 C22 H22 120.62 . . . no
C23 C22 H22 120.54 . . . no
C24 C23 H23 120.93 . . . no
C22 C23 H23 120.87 . . . no
C25 C24 H24 119.92 . . . no
C23 C24 H24 119.85 . . . no
C28 C27 H27 119.72 . . . no
C26 C27 H27 119.66 . . . no
C27 C28 H28 120.59 . . . no
C29 C28 H28 120.65 . . . no
C30 C29 H29 120.90 . . . no
C28 C29 H29 120.90 . . . no
N6 C30 H30 118.09 . . . no
C29 C30 H30 118.01 . . . no
N7 C31 C32 122.3(3) . . . no
C31 C32 C33 119.2(4) . . . no
C32 C33 C34 119.1(4) . . . no
C33 C34 C35 119.1(4) . . . no
C34 C35 C36 122.4(3) . . . no
N7 C35 C36 115.7(3) . . . no
N7 C35 C34 121.9(3) . . . no
N8 C36 C35 114.0(3) . . . no
N8 C36 C37 122.5(3) . . . no
C35 C36 C37 123.5(3) . . . no
C36 C37 C38 119.4(4) . . . no
C37 C38 C39 119.0(4) . . . no
C38 C39 C40 119.0(4) . . . no
N8 C40 C39 122.6(4) . . . no
N9 C41 C42 122.2(3) . . . no
C41 C42 C43 118.6(3) . . . no
C42 C43 C44 119.4(4) . . . no
C43 C44 C45 120.0(4) . . . no
C44 C45 C46 123.9(3) . . . no
N9 C45 C46 115.7(3) . . . no
N9 C45 C44 120.4(3) . . . no
N10 C46 C47 120.2(3) . . . no
C45 C46 C47 123.7(3) . . . no
N10 C46 C45 116.0(3) . . . no
C46 C47 C48 120.2(4) . . . no
C47 C48 C49 118.7(4) . . . no
C48 C49 C50 120.3(4) . . . no
N10 C50 C49 121.4(4) . . . no
N11 C51 C52 123.0(3) . . . no
C51 C52 C53 118.6(4) . . . no
C52 C53 C54 119.0(4) . . . no
C53 C54 C55 120.0(3) . . . no
C54 C55 C56 123.6(3) . . . no
N11 C55 C56 115.2(3) . . . no
N11 C55 C54 121.2(3) . . . no
C55 C56 C57 122.4(3) . . . no
N12 C56 C57 121.3(3) . . . no
N12 C56 C55 116.2(3) . . . no
C56 C57 C58 118.9(3) . . . no
C57 C58 C59 119.6(4) . . . no
C58 C59 C60 118.3(4) . . . no
N12 C60 C59 123.3(3) . . . no
H221 O22 H222 107(3) . . . no
N7 C31 H31 118.91 . . . no
C32 C31 H31 118.81 . . . no
C31 C32 H32 120.39 . . . no
C33 C32 H32 120.44 . . . no
C34 C33 H33 120.46 . . . no
C32 C33 H33 120.47 . . . no
C33 C34 H34 120.52 . . . no
C35 C34 H34 120.34 . . . no
C38 C37 H37 120.24 . . . no
C36 C37 H37 120.37 . . . no
C37 C38 H38 120.48 . . . no
C39 C38 H38 120.53 . . . no
C38 C39 H39 120.55 . . . no
C40 C39 H39 120.41 . . . no
C39 C40 H40 118.77 . . . no
N8 C40 H40 118.68 . . . no
N9 C41 H41 118.94 . . . no
C42 C41 H41 118.86 . . . no
C43 C42 H42 120.64 . . . no
C41 C42 H42 120.75 . . . no
C42 C43 H43 120.35 . . . no
C44 C43 H43 120.28 . . . no
C45 C44 H44 120.01 . . . no
C43 C44 H44 119.98 . . . no
C46 C47 H47 119.86 . . . no
C48 C47 H47 119.90 . . . no
C49 C48 H48 120.62 . . . no
C47 C48 H48 120.65 . . . no
C50 C49 H49 119.81 . . . no
C48 C49 H49 119.93 . . . no
C49 C50 H50 119.33 . . . no
N10 C50 H50 119.30 . . . no
C52 C51 H51 118.48 . . . no
N11 C51 H51 118.58 . . . no
C51 C52 H52 120.70 . . . no
C53 C52 H52 120.70 . . . no
C54 C53 H53 120.48 . . . no
C52 C53 H53 120.52 . . . no
C55 C54 H54 120.03 . . . no
C53 C54 H54 120.01 . . . no
C58 C57 H57 120.59 . . . no
C56 C57 H57 120.55 . . . no
C59 C58 H58 120.16 . . . no
C57 C58 H58 120.21 . . . no
C58 C59 H59 120.84 . . . no
C60 C59 H59 120.85 . . . no
N12 C60 H60 118.32 . . . no
C59 C60 H60 118.35 . . . no
O4 C61 C62 121.4(3) . . . no
O2 C61 O4 126.5(3) . . . no
O2 C61 C62 112.0(2) . . . no
O3 C62 C61 113.2(2) . . . no
O5 C62 C61 121.1(3) . . . no
O3 C62 O5 125.7(3) . . . no
O6 C63 O8 126.0(3) . . . no
O8 C63 C64 122.4(3) . . . no
O6 C63 C64 111.6(3) . . . no
O7 C64 O9 126.5(3) . . . no
O9 C64 C63 121.4(3) . . . no
O7 C64 C63 112.0(3) . . . no
O10 C65 C66 114.4(3) . . . no
O12 C65 C66 120.2(3) . . . no
O10 C65 O12 125.4(3) . . . no
O13 C66 C65 120.7(3) . . . no
O11 C66 O13 125.7(3) . . . no
O11 C66 C65 113.6(3) . . . no
H231 O23 H232 104(4) . . . no
H241 O24 H242 105.17 . . . no
H251 O25 H252 102(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 2.106(2) . . no
Nb1 O10 2.098(2) . . no
Nb1 O11 2.207(2) . . no
Nb1 O3 2.177(2) . . no
Nb1 O1 1.722(2) . . no
Nb1 O2 2.119(2) . . no
Nb1 O6 2.137(2) . . no
Ni1 N4 2.066(3) . . no
Ni1 N1 2.084(2) . . no
Ni1 N2 2.096(2) . . no
Ni1 N3 2.084(3) . . no
Ni1 N5 2.103(3) . . no
Ni1 N6 2.084(3) . . no
Ni2 N7 2.075(3) . . no
Ni2 N8 2.087(3) . . no
Ni2 N9 2.073(3) . . no
Ni2 N10 2.085(3) . . no
Ni2 N11 2.100(3) . . no
Ni2 N12 2.089(3) . . no
O2 C61 1.282(4) . . no
O3 C62 1.282(4) . . no
O4 C61 1.217(4) . . no
O5 C62 1.237(4) . . no
O6 C63 1.282(4) . . no
O7 C64 1.288(4) . . no
O8 C63 1.205(4) . . no
O9 C64 1.219(4) . . no
O10 C65 1.292(4) . . no
O11 C66 1.284(4) . . no
O12 C65 1.228(4) . . no
O13 C66 1.218(4) . . no
O14 H142 0.83(3) . . no
O14 H141 0.84(4) . . no
O15 H151 0.83(3) . . no
O15 H152 0.83(3) . . no
N1 C5 1.344(4) . . no
N1 C1 1.348(4) . . no
N2 C10 1.334(4) . . no
N2 C6 1.346(4) . . no
N3 C15 1.347(4) . . no
N3 C11 1.338(4) . . no
N4 C20 1.351(4) . . no
N4 C16 1.356(4) . . no
N5 C21 1.336(4) . . no
N5 C25 1.344(4) . . no
N6 C30 1.334(4) . . no
N6 C26 1.364(4) . . no
O16 H161 0.85(5) . . no
O16 H162 0.84(5) . . no
N7 C35 1.343(4) . . no
N7 C31 1.338(4) . . no
N8 C40 1.350(4) . . no
N8 C36 1.351(4) . . no
N9 C41 1.336(4) . . no
N9 C45 1.354(4) . . no
N10 C50 1.355(5) . . no
N10 C46 1.343(4) . . no
N11 C55 1.352(4) . . no
N11 C51 1.341(4) . . no
N12 C60 1.341(4) . . no
N12 C56 1.347(4) . . no
O17 H171 0.84(3) . . no
O17 H172 0.84(2) . . no
O18 H182 0.84(3) . . no
O18 H181 0.84(3) . . no
O19 H192 0.84(3) . . no
O19 H191 0.835(13) . . no
O20 H202 0.83(3) . . no
O20 H201 0.83(4) . . no
C1 C2 1.365(5) . . no
C2 C3 1.365(5) . . no
C3 C4 1.399(5) . . no
C4 C5 1.370(4) . . no
C5 C6 1.487(4) . . no
C6 C7 1.387(4) . . no
C7 C8 1.394(5) . . no
C8 C9 1.370(5) . . no
C9 C10 1.376(5) . . no
C11 C12 1.370(5) . . no
C12 C13 1.355(5) . . no
C13 C14 1.409(5) . . no
C14 C15 1.395(4) . . no
C15 C16 1.488(4) . . no
C16 C17 1.392(4) . . no
C17 C18 1.384(6) . . no
C18 C19 1.389(6) . . no
C19 C20 1.400(5) . . no
C21 C22 1.396(6) . . no
C22 C23 1.380(6) . . no
C23 C24 1.382(6) . . no
C24 C25 1.386(5) . . no
C25 C26 1.478(4) . . no
C26 C27 1.385(5) . . no
C27 C28 1.372(6) . . no
C28 C29 1.380(5) . . no
C29 C30 1.382(5) . . no
C1 H1 0.9306 . . no
C2 H2 0.9308 . . no
C3 H3 0.9307 . . no
C4 H4 0.9309 . . no
C7 H7 0.9302 . . no
C8 H8 0.9301 . . no
C9 H9 0.9306 . . no
C10 H10 0.9291 . . no
C11 H11 0.9294 . . no
C12 H12 0.9291 . . no
C13 H13 0.9308 . . no
C14 H14 0.9303 . . no
C17 H17 0.9310 . . no
C18 H18 0.9289 . . no
C19 H19 0.9307 . . no
C20 H20 0.9301 . . no
C21 H21 0.9296 . . no
O21 H212 0.83(4) . . no
O21 H211 0.82(3) . . no
C22 H22 0.9301 . . no
C23 H23 0.9300 . . no
C24 H24 0.9288 . . no
C27 H27 0.9306 . . no
C28 H28 0.9299 . . no
C29 H29 0.9289 . . no
C30 H30 0.9296 . . no
C31 C32 1.384(5) . . no
C32 C33 1.367(6) . . no
C33 C34 1.378(6) . . no
C34 C35 1.385(5) . . no
C35 C36 1.501(5) . . no
C36 C37 1.365(5) . . no
C37 C38 1.381(6) . . no
C38 C39 1.365(6) . . no
C39 C40 1.380(6) . . no
C41 C42 1.408(5) . . no
C42 C43 1.357(6) . . no
C43 C44 1.389(6) . . no
C44 C45 1.390(5) . . no
C45 C46 1.471(5) . . no
C46 C47 1.404(5) . . no
C47 C48 1.361(6) . . no
C48 C49 1.364(6) . . no
C49 C50 1.373(6) . . no
C51 C52 1.381(5) . . no
C52 C53 1.385(6) . . no
C53 C54 1.366(6) . . no
C54 C55 1.393(5) . . no
C55 C56 1.480(4) . . no
C56 C57 1.381(5) . . no
C57 C58 1.393(6) . . no
C58 C59 1.369(6) . . no
C59 C60 1.367(5) . . no
O22 H221 0.83(3) . . no
O22 H222 0.82(2) . . no
C31 H31 0.9302 . . no
C32 H32 0.9291 . . no
C33 H33 0.9296 . . no
C34 H34 0.9299 . . no
C37 H37 0.9301 . . no
C38 H38 0.9297 . . no
C39 H39 0.9297 . . no
C40 H40 0.9311 . . no
C41 H41 0.9304 . . no
C42 H42 0.9295 . . no
C43 H43 0.9290 . . no
C44 H44 0.9310 . . no
C47 H47 0.9299 . . no
C48 H48 0.9302 . . no
C49 H49 0.9298 . . no
C50 H50 0.9298 . . no
C51 H51 0.9293 . . no
C52 H52 0.9302 . . no
C53 H53 0.9303 . . no
C54 H54 0.9293 . . no
C57 H57 0.9301 . . no
C58 H58 0.9303 . . no
C59 H59 0.9299 . . no
C60 H60 0.9298 . . no
C61 C62 1.539(4) . . no
C63 C64 1.537(5) . . no
C65 C66 1.556(5) . . no
O23 H231 0.85(4) . . no
O23 H232 0.84(3) . . no
O24 H241 0.8337 . . no
O24 H242 0.84(4) . . no
O25 H251 0.85(3) . . no
O25 H252 0.84(2) . . 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
O14 H141 O1 0.84(4) 2.12(4) 2.911(4) 157(4) . no
O14 H142 O15 0.83(3) 2.15(4) 2.831(5) 139(4) . no
O15 H151 O17 0.83(3) 2.03(4) 2.794(5) 153(4) 4_745 no
O15 H152 O16 0.83(3) 2.01(3) 2.749(5) 148(4) . no
O16 H161 O12 0.85(5) 2.27(5) 2.912(5) 132(4) . no
O16 H162 Cl1 0.84(5) 2.51(5) 3.093(5) 128(4) 1_655 no
O17 H171 O11 0.84(3) 2.15(3) 2.984(4) 176(4) . no
O17 H172 O18 0.84(2) 2.27(5) 2.777(5) 119(5) . no
O18 H181 O9 0.84(3) 2.27(3) 3.009(5) 147(3) . no
O18 H182 O20 0.84(3) 1.94(3) 2.742(5) 161(4) 4_655 no
O19 H191 O9 0.835(13) 2.04(2) 2.850(4) 162(4) . no
O19 H192 Cl1 0.84(3) 2.49(3) 3.284(3) 159(4) . no
O20 H201 Cl1 0.83(4) 2.43(4) 3.189(4) 153(4) . no
O20 H202 O21 0.83(3) 2.16(3) 2.758(6) 129(3) . no
O21 H211 O22 0.82(3) 2.22(3) 2.717(5) 119(3) . no
O21 H212 O24 0.83(4) 2.38(3) 3.193(8) 167(6) . no
O22 H221 O19 0.83(3) 1.95(3) 2.774(4) 172(3) 4_645 no
O22 H222 O23 0.82(2) 2.02(2) 2.716(4) 142(4) . no
O23 H231 O14 0.85(4) 2.03(3) 2.794(5) 150(4) . no
O23 H232 O13 0.84(3) 2.32(5) 2.823(5) 119(4) 4_745 no
O24 H241 Cl1 0.8300 2.5200 3.168(6) 135.00 . no
O24 H242 O25 0.84(4) 2.13(6) 2.803(6) 138(8) . no
O25 H251 O5 0.85(3) 2.03(3) 2.786(4) 148(4) 2_665 no
O25 H252 O8 0.84(2) 1.96(2) 2.796(4) 174(4) . no
C4 H4 O5 0.9300 2.4700 3.374(4) 165.00 1_455 no
C7 H7 O5 0.9300 2.5700 3.465(4) 161.00 1_455 no
C12 H12 Cl1 0.9300 2.8100 3.545(4) 137.00 . no
C14 H14 O4 0.9300 2.5800 3.438(4) 154.00 . no
C30 H30 N2 0.9300 2.6200 3.155(4) 118.00 . no
C31 H31 O21 0.9300 2.5900 3.338(6) 138.00 4_655 no
C37 H37 O4 0.9300 2.5800 3.479(5) 162.00 . no
C38 H38 O6 0.9300 2.4000 3.249(5) 152.00 2_664 no
C39 H39 O12 0.9300 2.5100 3.438(5) 172.00 2_664 no
C42 H42 Cl1 0.9300 2.8000 3.666(4) 155.00 . no
C44 H44 O5 0.9300 2.4000 3.310(5) 167.00 1_455 no
C59 H59 O13 0.9300 2.5900 3.201(5) 124.00 3_465 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 80.2(3) . . . . no
O1 Nb1 O3 C62 96.5(2) . . . . no
O2 Nb1 O3 C62 1.2(2) . . . . no
O6 Nb1 O3 C62 -164.1(2) . . . . no
O7 Nb1 O3 C62 -21.3(3) . . . . no
O10 Nb1 O3 C62 -170.2(3) . . . . no
O11 Nb1 O3 C62 -94.0(2) . . . . no
O1 Nb1 O6 C63 -106.7(3) . . . . no
O2 Nb1 O6 C63 -4.3(3) . . . . no
O3 Nb1 O6 C63 152.8(2) . . . . no
O7 Nb1 O6 C63 -2.4(2) . . . . no
O10 Nb1 O6 C63 158.9(3) . . . . no
O11 Nb1 O6 C63 83.9(3) . . . . no
O1 Nb1 O7 C64 96.3(3) . . . . no
O2 Nb1 O7 C64 -171.9(3) . . . . no
O3 Nb1 O7 C64 -149.0(2) . . . . no
O6 Nb1 O7 C64 9.4(2) . . . . no
O10 Nb1 O7 C64 -19.6(3) . . . . no
O11 Nb1 O7 C64 -77.6(3) . . . . no
O1 Nb1 O10 C65 177.9(2) . . . . no
O2 Nb1 O10 C65 70.8(3) . . . . no
O3 Nb1 O10 C65 84.2(2) . . . . no
O6 Nb1 O10 C65 -92.1(2) . . . . no
O7 Nb1 O10 C65 -63.3(3) . . . . no
O11 Nb1 O10 C65 -2.0(2) . . . . no
O2 Nb1 O11 C66 -140.4(2) . . . . no
O1 Nb1 O2 C61 -93.4(3) . . . . no
O3 Nb1 O2 C61 -0.2(2) . . . . no
O6 Nb1 O2 C61 166.0(2) . . . . no
O7 Nb1 O2 C61 164.1(3) . . . . no
O10 Nb1 O2 C61 13.2(3) . . . . no
O10 Nb1 O11 C66 4.2(2) . . . . no
O3 Nb1 O11 C66 -69.0(2) . . . . no
O6 Nb1 O11 C66 77.8(2) . . . . no
O7 Nb1 O11 C66 150.3(2) . . . . no
N2 Ni1 N1 C5 4.4(2) . . . . no
N3 Ni1 N1 C1 -80.2(3) . . . . no
N3 Ni1 N1 C5 98.7(2) . . . . no
N2 Ni1 N1 C1 -174.6(3) . . . . no
N1 Ni1 N2 C6 -6.8(2) . . . . no
N1 Ni1 N2 C10 -177.2(3) . . . . no
N3 Ni1 N2 C6 -100.6(2) . . . . no
N5 Ni1 N1 C1 15.0(3) . . . . no
N5 Ni1 N1 C5 -166.1(2) . . . . no
N6 Ni1 N1 C1 93.6(3) . . . . no
N6 Ni1 N1 C5 -87.4(2) . . . . no
N6 Ni1 N2 C10 -86.4(3) . . . . no
N1 Ni1 N3 C11 7.6(3) . . . . no
N1 Ni1 N3 C15 -174.0(2) . . . . no
N2 Ni1 N3 C11 86.5(3) . . . . no
N2 Ni1 N3 C15 -95.1(2) . . . . no
N4 Ni1 N3 C11 -179.0(3) . . . . no
N4 Ni1 N3 C15 -0.6(2) . . . . no
N5 Ni1 N3 C11 -87.2(3) . . . . no
N5 Ni1 N3 C15 91.1(2) . . . . no
N2 Ni1 N4 C16 93.7(2) . . . . no
N2 Ni1 N4 C20 -85.0(3) . . . . no
N3 Ni1 N2 C10 89.1(3) . . . . no
N4 Ni1 N2 C6 -179.8(2) . . . . no
N4 Ni1 N2 C10 9.9(3) . . . . no
N6 Ni1 N2 C6 84.0(2) . . . . no
N5 Ni1 N4 C16 -94.9(2) . . . . no
N5 Ni1 N4 C20 86.4(3) . . . . no
N6 Ni1 N4 C16 -173.7(2) . . . . no
N6 Ni1 N4 C20 7.6(3) . . . . no
N1 Ni1 N5 C21 -92.1(3) . . . . no
N1 Ni1 N5 C25 84.2(2) . . . . no
N3 Ni1 N5 C21 3.0(3) . . . . no
N3 Ni1 N5 C25 179.3(2) . . . . no
N4 Ni1 N5 C21 82.0(3) . . . . no
N4 Ni1 N5 C25 -101.7(2) . . . . no
N6 Ni1 N5 C21 177.6(3) . . . . no
N6 Ni1 N5 C25 -6.1(2) . . . . no
N1 Ni1 N6 C26 -88.7(2) . . . . no
N1 Ni1 N6 C30 89.6(3) . . . . no
N2 Ni1 N6 C26 -167.3(2) . . . . no
N2 Ni1 N6 C30 11.0(3) . . . . no
N4 Ni1 N6 C26 97.0(2) . . . . no
N4 Ni1 N6 C30 -84.7(3) . . . . no
N5 Ni1 N6 C26 5.5(2) . . . . no
N5 Ni1 N6 C30 -176.2(3) . . . . no
N3 Ni1 N4 C20 -179.2(3) . . . . no
N3 Ni1 N4 C16 -0.5(2) . . . . no
N11 Ni2 N7 C35 -168.3(2) . . . . no
N11 Ni2 N7 C31 13.2(3) . . . . no
N7 Ni2 N8 C36 -6.7(2) . . . . no
N7 Ni2 N8 C40 -179.1(3) . . . . no
N9 Ni2 N8 C36 -102.2(2) . . . . no
N9 Ni2 N8 C40 85.5(3) . . . . no
N10 Ni2 N8 C36 178.5(2) . . . . no
N12 Ni2 N7 C31 91.8(3) . . . . no
N12 Ni2 N7 C35 -89.7(2) . . . . no
N11 Ni2 N12 C60 -179.7(3) . . . . no
N12 Ni2 N8 C40 -88.5(3) . . . . no
N7 Ni2 N9 C41 10.4(3) . . . . no
N7 Ni2 N9 C45 -172.8(2) . . . . no
N8 Ni2 N9 C41 89.3(3) . . . . no
N8 Ni2 N9 C45 -93.8(2) . . . . no
N10 Ni2 N9 C41 -177.7(3) . . . . no
N10 Ni2 N9 C45 -0.9(2) . . . . no
N11 Ni2 N9 C41 -86.4(3) . . . . no
N11 Ni2 N9 C45 90.5(2) . . . . no
N8 Ni2 N10 C46 93.0(2) . . . . no
N8 Ni2 N10 C50 -82.3(3) . . . . no
N9 Ni2 N10 C46 -0.7(2) . . . . no
N9 Ni2 N10 C50 -176.0(3) . . . . no
N11 Ni2 N10 C46 -94.4(2) . . . . no
N11 Ni2 N10 C50 90.4(3) . . . . no
N8 Ni2 N7 C31 -174.7(3) . . . . no
N8 Ni2 N7 C35 3.8(2) . . . . no
N9 Ni2 N7 C31 -81.5(3) . . . . no
N9 Ni2 N7 C35 97.0(2) . . . . no
N9 Ni2 N11 C55 -171.7(2) . . . . no
N10 Ni2 N11 C51 85.6(3) . . . . no
N10 Ni2 N11 C55 -92.5(2) . . . . no
N12 Ni2 N11 C51 179.8(3) . . . . no
N12 Ni2 N11 C55 1.7(2) . . . . no
N7 Ni2 N12 C56 -98.1(2) . . . . no
N7 Ni2 N12 C60 84.2(3) . . . . no
N8 Ni2 N12 C56 -176.7(2) . . . . no
N8 Ni2 N12 C60 5.5(3) . . . . no
N10 Ni2 N12 C56 89.3(2) . . . . no
N10 Ni2 N12 C60 -88.5(3) . . . . no
N11 Ni2 N12 C56 -1.9(2) . . . . no
N12 Ni2 N10 C46 -173.0(2) . . . . no
N12 Ni2 N10 C50 11.7(3) . . . . no
N7 Ni2 N11 C51 -90.3(3) . . . . no
N7 Ni2 N11 C55 91.7(2) . . . . no
N9 Ni2 N11 C51 6.4(3) . . . . no
N12 Ni2 N8 C36 83.8(2) . . . . no
N10 Ni2 N8 C40 6.2(3) . . . . no
Nb1 O2 C61 O4 179.0(3) . . . . no
Nb1 O2 C61 C62 -0.6(4) . . . . no
Nb1 O3 C62 O5 178.1(2) . . . . no
Nb1 O3 C62 C61 -1.9(3) . . . . no
Nb1 O6 C63 O8 178.1(3) . . . . no
Nb1 O6 C63 C64 -3.4(4) . . . . no
Nb1 O7 C64 O9 165.6(3) . . . . no
Nb1 O7 C64 C63 -13.7(4) . . . . no
Nb1 O10 C65 C66 -0.1(3) . . . . no
Nb1 O10 C65 O12 179.6(3) . . . . no
Nb1 O11 C66 O13 172.9(3) . . . . no
Nb1 O11 C66 C65 -5.4(3) . . . . no
C1 N1 C5 C4 -1.1(5) . . . . no
C1 N1 C5 C6 177.6(3) . . . . no
C5 N1 C1 C2 -1.1(5) . . . . no
Ni1 N1 C1 C2 177.8(3) . . . . no
Ni1 N1 C5 C4 179.9(3) . . . . no
Ni1 N1 C5 C6 -1.5(3) . . . . no
Ni1 N2 C6 C7 -171.4(2) . . . . no
C6 N2 C10 C9 0.9(5) . . . . no
Ni1 N2 C10 C9 170.9(3) . . . . no
C10 N2 C6 C7 -0.3(4) . . . . no
Ni1 N2 C6 C5 8.1(3) . . . . no
C10 N2 C6 C5 179.2(3) . . . . no
Ni1 N3 C11 C12 175.7(2) . . . . no
C11 N3 C15 C16 -179.9(3) . . . . no
Ni1 N3 C15 C14 -177.1(2) . . . . no
C15 N3 C11 C12 -2.6(5) . . . . no
C11 N3 C15 C14 1.4(4) . . . . no
Ni1 N3 C15 C16 1.6(3) . . . . no
Ni1 N4 C16 C15 1.5(3) . . . . no
C16 N4 C20 C19 -0.6(5) . . . . no
Ni1 N4 C16 C17 -179.0(3) . . . . no
C20 N4 C16 C15 -179.7(3) . . . . no
C20 N4 C16 C17 -0.2(5) . . . . no
Ni1 N4 C20 C19 178.2(3) . . . . no
Ni1 N5 C21 C22 175.0(3) . . . . no
C21 N5 C25 C26 -177.7(3) . . . . no
Ni1 N5 C25 C24 -173.7(3) . . . . no
C25 N5 C21 C22 -1.2(5) . . . . no
C21 N5 C25 C24 3.0(5) . . . . no
Ni1 N5 C25 C26 5.7(3) . . . . no
C30 N6 C26 C27 0.8(5) . . . . no
Ni1 N6 C30 C29 -179.9(2) . . . . no
C30 N6 C26 C25 177.3(3) . . . . no
Ni1 N6 C26 C25 -4.3(3) . . . . no
Ni1 N6 C26 C27 179.2(3) . . . . no
C26 N6 C30 C29 -1.6(5) . . . . no
C31 N7 C35 C34 -0.2(5) . . . . no
C35 N7 C31 C32 0.0(5) . . . . no
C31 N7 C35 C36 177.9(3) . . . . no
Ni2 N7 C35 C36 -0.7(4) . . . . no
Ni2 N7 C31 C32 178.4(3) . . . . no
Ni2 N7 C35 C34 -178.9(3) . . . . no
C36 N8 C40 C39 -0.3(5) . . . . no
Ni2 N8 C36 C37 -171.3(3) . . . . no
C40 N8 C36 C37 1.8(5) . . . . no
Ni2 N8 C36 C35 8.2(3) . . . . no
C40 N8 C36 C35 -178.7(3) . . . . no
Ni2 N8 C40 C39 171.9(3) . . . . no
Ni2 N9 C45 C44 -177.8(3) . . . . no
Ni2 N9 C41 C42 175.3(3) . . . . no
C41 N9 C45 C46 179.3(3) . . . . no
Ni2 N9 C45 C46 2.2(4) . . . . no
C41 N9 C45 C44 -0.7(5) . . . . no
C45 N9 C41 C42 -1.4(5) . . . . no
C50 N10 C46 C47 -2.0(5) . . . . no
Ni2 N10 C50 C49 176.4(3) . . . . no
C50 N10 C46 C45 177.7(3) . . . . no
Ni2 N10 C46 C45 2.1(4) . . . . no
C46 N10 C50 C49 1.3(5) . . . . no
Ni2 N10 C46 C47 -177.6(3) . . . . no
Ni2 N11 C55 C54 178.8(3) . . . . no
C51 N11 C55 C56 -179.5(3) . . . . no
Ni2 N11 C55 C56 -1.3(3) . . . . no
C51 N11 C55 C54 0.6(5) . . . . no
C55 N11 C51 C52 0.4(5) . . . . no
Ni2 N11 C51 C52 -177.6(3) . . . . no
C60 N12 C56 C57 0.8(5) . . . . no
C56 N12 C60 C59 -1.8(5) . . . . no
Ni2 N12 C56 C55 1.8(4) . . . . no
C60 N12 C56 C55 179.8(3) . . . . no
Ni2 N12 C60 C59 175.9(3) . . . . no
Ni2 N12 C56 C57 -177.2(3) . . . . no
N1 C1 C2 C3 1.6(5) . . . . no
C1 C2 C3 C4 0.2(6) . . . . no
C2 C3 C4 C5 -2.2(6) . . . . no
C3 C4 C5 C6 -175.8(3) . . . . no
C3 C4 C5 N1 2.8(5) . . . . no
N1 C5 C6 N2 -4.5(4) . . . . no
C4 C5 C6 C7 -6.3(5) . . . . no
C4 C5 C6 N2 174.1(3) . . . . no
N1 C5 C6 C7 175.1(3) . . . . no
N2 C6 C7 C8 0.5(5) . . . . no
C5 C6 C7 C8 -179.0(3) . . . . no
C6 C7 C8 C9 -1.2(5) . . . . no
C7 C8 C9 C10 1.7(5) . . . . no
C8 C9 C10 N2 -1.6(5) . . . . no
N3 C11 C12 C13 1.4(5) . . . . no
C11 C12 C13 C14 0.9(5) . . . . no
C12 C13 C14 C15 -2.0(5) . . . . no
C13 C14 C15 C16 -177.8(3) . . . . no
C13 C14 C15 N3 0.8(5) . . . . no
C14 C15 C16 C17 -2.9(5) . . . . no
N3 C15 C16 C17 178.4(3) . . . . no
N3 C15 C16 N4 -2.0(4) . . . . no
C14 C15 C16 N4 176.7(3) . . . . no
C15 C16 C17 C18 178.8(3) . . . . no
N4 C16 C17 C18 -0.7(5) . . . . no
C16 C17 C18 C19 2.4(6) . . . . no
C17 C18 C19 C20 -3.0(6) . . . . no
C18 C19 C20 N4 2.2(6) . . . . no
N5 C21 C22 C23 -1.5(6) . . . . no
C21 C22 C23 C24 2.4(6) . . . . no
C22 C23 C24 C25 -0.6(6) . . . . no
C23 C24 C25 C26 178.6(3) . . . . no
C23 C24 C25 N5 -2.1(6) . . . . no
N5 C25 C26 C27 175.4(3) . . . . no
C24 C25 C26 N6 178.4(3) . . . . no
C24 C25 C26 C27 -5.2(5) . . . . no
N5 C25 C26 N6 -1.0(4) . . . . no
C25 C26 C27 C28 -176.1(4) . . . . no
N6 C26 C27 C28 0.2(6) . . . . no
C26 C27 C28 C29 -0.3(6) . . . . no
C27 C28 C29 C30 -0.5(6) . . . . no
C28 C29 C30 N6 1.5(5) . . . . no
N7 C31 C32 C33 0.9(6) . . . . no
C31 C32 C33 C34 -1.4(6) . . . . no
C32 C33 C34 C35 1.1(6) . . . . no
C33 C34 C35 C36 -178.4(4) . . . . no
C33 C34 C35 N7 -0.3(6) . . . . no
C34 C35 C36 C37 -7.4(5) . . . . no
N7 C35 C36 N8 -5.0(4) . . . . no
N7 C35 C36 C37 174.5(3) . . . . no
C34 C35 C36 N8 173.2(3) . . . . no
N8 C36 C37 C38 -0.2(6) . . . . no
C35 C36 C37 C38 -179.7(3) . . . . no
C36 C37 C38 C39 -2.9(6) . . . . no
C37 C38 C39 C40 4.3(6) . . . . no
C38 C39 C40 N8 -2.8(6) . . . . no
N9 C41 C42 C43 2.0(5) . . . . no
C41 C42 C43 C44 -0.5(6) . . . . no
C42 C43 C44 C45 -1.5(6) . . . . no
C43 C44 C45 C46 -177.8(3) . . . . no
C43 C44 C45 N9 2.2(5) . . . . no
N9 C45 C46 C47 176.8(3) . . . . no
C44 C45 C46 C47 -3.3(5) . . . . no
N9 C45 C46 N10 -2.9(4) . . . . no
C44 C45 C46 N10 177.1(3) . . . . no
N10 C46 C47 C48 2.0(6) . . . . no
C45 C46 C47 C48 -177.6(4) . . . . no
C46 C47 C48 C49 -1.3(6) . . . . no
C47 C48 C49 C50 0.7(7) . . . . no
C48 C49 C50 N10 -0.6(6) . . . . no
N11 C51 C52 C53 -0.9(6) . . . . no
C51 C52 C53 C54 0.5(6) . . . . no
C52 C53 C54 C55 0.5(6) . . . . no
C53 C54 C55 C56 179.1(4) . . . . no
C53 C54 C55 N11 -1.0(6) . . . . no
C54 C55 C56 C57 -1.5(5) . . . . no
C54 C55 C56 N12 179.6(3) . . . . no
N11 C55 C56 N12 -0.3(4) . . . . no
N11 C55 C56 C57 178.6(3) . . . . no
N12 C56 C57 C58 0.3(6) . . . . no
C55 C56 C57 C58 -178.5(3) . . . . no
C56 C57 C58 C59 -0.6(6) . . . . no
C57 C58 C59 C60 -0.3(6) . . . . no
C58 C59 C60 N12 1.6(6) . . . . no
O2 C61 C62 O5 -178.4(3) . . . . no
O4 C61 C62 O3 -178.0(3) . . . . no
O4 C61 C62 O5 2.0(5) . . . . no
O2 C61 C62 O3 1.6(4) . . . . no
O8 C63 C64 O7 -170.9(3) . . . . no
O6 C63 C64 O9 -168.8(3) . . . . no
O8 C63 C64 O9 9.9(6) . . . . no
O6 C63 C64 O7 10.5(4) . . . . no
O10 C65 C66 O11 3.7(4) . . . . no
O12 C65 C66 O13 5.7(5) . . . . no
O10 C65 C66 O13 -174.6(3) . . . . no
O12 C65 C66 O11 -176.0(3) . . . . no
