#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/90/4309056.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_4309056
loop_
_publ_author_name
'Zhihua Yan'
'Cynthia S. Day'
'Abdessadek Lachgar'
_publ_contact_author_address
; 
Department of Chemistry 
Wake Forest University 
Winston-Salem, N.C. 27109 
U.S.A. 
;
_publ_contact_author_email       lachgar@wfu.edu
_publ_contact_author_fax         '336 758 4656'
_publ_contact_author_name        'Abdessadek Lachgar'
_publ_contact_author_phone       '336 758 4676'
_publ_section_title
;
The First Coordination Polymers and Hydrogen Bonded Networks Containing
Octahedral Nb6 Clusters and Alkaline Earth Metal Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4499
_journal_page_last               4505
_journal_paper_doi               10.1021/ic048453i
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C69.2 H61 Ca2 Cl12 N16 Nb6 O7'
_chemical_formula_weight         2291.76
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yac'
_symmetry_space_group_name_H-M   'P 1 n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXTL-PC
_cell_angle_alpha                90.00
_cell_angle_beta                 100.8770(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.5499(6)
_cell_length_b                   17.5305(8)
_cell_length_c                   21.7842(10)
_cell_measurement_reflns_used    9617
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      33.16
_cell_measurement_theta_min      2.14
_cell_volume                     4331.5(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL-NT Ver. 6.12(Bruker, 2001)'
_computing_publication_material  'Bruker SHELXTL-NT Ver. 6.12(Bruker, 2001)'
_computing_structure_refinement  'Bruker SHELXTL-NT Ver. 6.12(Bruker, 2001)'
_computing_structure_solution    'Bruker SHELXTL-NT Ver. 6.12(Bruker, 2001)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_av_sigmaI/netI    0.0594
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            76253
_diffrn_reflns_theta_full        32.50
_diffrn_reflns_theta_max         32.50
_diffrn_reflns_theta_min         2.32
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.315
_exptl_absorpt_correction_T_max  0.8582
_exptl_absorpt_correction_T_min  0.4349
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.757
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle-like
_exptl_crystal_F_000             2268
_exptl_crystal_size_max          0.76
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.594
_refine_diff_density_min         -2.816
_refine_diff_density_rms         0.129
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1001
_refine_ls_number_reflns         30750
_refine_ls_number_restraints     406
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0696
_refine_ls_R_factor_gt           0.0484
_refine_ls_shift/su_max          2.155
_refine_ls_shift/su_mean         0.010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0555P)²+0.8799P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1062
_refine_ls_wR_factor_ref         0.1162
_reflns_number_gt                23794
_reflns_number_total             30750
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic048453isi20041104_095046_2.cif
_cod_data_source_block           1
_cod_original_formula_sum        'C69.20 H61 Ca2 Cl12 N16 Nb6 O7'
_cod_database_code               4309056
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x+1/2, -y, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Nb1 Nb 1.09958(4) 0.31344(2) 0.95165(2) 0.02477(10) Uani 1 1 d . . .
Nb2 Nb 1.14350(4) 0.21995(2) 1.06521(2) 0.02484(10) Uani 1 1 d . . .
Nb3 Nb 0.96197(4) 0.33885(2) 1.05004(2) 0.02381(10) Uani 1 1 d . . .
Nb4 Nb 0.89399(4) 0.17737(2) 1.04450(2) 0.02454(10) Uani 1 1 d . . .
Nb5 Nb 0.84972(4) 0.27066(2) 0.93081(2) 0.02595(10) Uani 1 1 d . . .
Nb6 Nb 1.03149(4) 0.15191(2) 0.94625(2) 0.02319(9) Uani 1 1 d . . .
Cl1 Cl 1.28993(15) 0.29359(9) 1.02163(8) 0.0382(3) Uani 1 1 d . . .
Cl2 Cl 1.07800(15) 0.43504(7) 1.00537(7) 0.0367(3) Uani 1 1 d . . .
Cl3 Cl 0.94459(16) 0.35597(8) 0.86488(7) 0.0376(3) Uani 1 1 d . . .
Cl4 Cl 1.15893(15) 0.21506(7) 0.88275(7) 0.0327(3) Uani 1 1 d . . .
Cl5 Cl 1.12860(15) 0.32511(7) 1.13863(7) 0.0338(3) Uani 1 1 d . . .
Cl6 Cl 0.78379(15) 0.38550(8) 0.97978(8) 0.0380(4) Uani 1 1 d . . .
Cl7 Cl 0.86604(14) 0.16551(7) 0.85719(7) 0.0330(3) Uani 1 1 d . . .
Cl8 Cl 1.21113(14) 0.10576(7) 1.01613(7) 0.0346(3) Uani 1 1 d . . .
Cl9 Cl 0.83462(15) 0.27534(7) 1.11349(7) 0.0338(3) Uani 1 1 d . . .
Cl10 Cl 0.91308(14) 0.05633(7) 0.99029(7) 0.0346(3) Uani 1 1 d . . .
Cl11 Cl 1.04889(15) 0.13591(8) 1.13195(7) 0.0365(3) Uani 1 1 d . . .
Cl12 Cl 0.70312(14) 0.19671(9) 0.97442(8) 0.0385(3) Uani 1 1 d . . .
C1 C 1.2134(7) 0.3895(3) 0.9019(3) 0.0376(15) Uani 1 1 d . . .
N1 N 1.2706(7) 0.4267(3) 0.8759(4) 0.060(2) Uani 1 1 d . . .
C2 C 1.3049(7) 0.1942(4) 1.1399(4) 0.0467(17) Uani 1 1 d . . .
N2 N 1.3858(7) 0.1817(4) 1.1781(4) 0.076(2) Uani 1 1 d . . .
C3 C 0.9208(6) 0.4408(3) 1.1078(3) 0.0325(12) Uani 1 1 d . . .
N3 N 0.8951(5) 0.4901(3) 1.1367(3) 0.0397(12) Uani 1 1 d . . .
C4 C 0.7831(8) 0.1028(3) 1.0974(4) 0.0460(17) Uani 1 1 d . . .
N4 N 0.7297(8) 0.0651(3) 1.1237(4) 0.065(2) Uani 1 1 d . . .
C5 C 0.6844(6) 0.2947(4) 0.8564(3) 0.0394(14) Uani 1 1 d . . .
N5 N 0.6036(7) 0.3022(4) 0.8203(4) 0.0645(19) Uani 1 1 d . . .
C6 C 1.0719(6) 0.0486(3) 0.8894(3) 0.0349(14) Uani 1 1 d . . .
N6 N 1.1038(5) -0.0019(3) 0.8634(3) 0.0421(14) Uani 1 1 d . A .
Ca1 Ca 0.80690(11) 0.59710(6) 1.19209(6) 0.0299(2) Uani 1 1 d . . .
Ca2 Ca 1.19212(11) -0.10642(6) 0.80673(6) 0.0289(2) Uani 1 1 d . . .
O1 O 0.8498(4) 0.6798(2) 1.2871(2) 0.0430(12) Uani 1 1 d . . .
H1OA H 0.8293 0.6490 1.3132 0.052 Uiso 1 1 d R . .
H1OB H 0.9241 0.6854 1.2961 0.052 Uiso 1 1 d R . .
O2 O 1.0118(4) 0.6315(3) 1.1988(2) 0.0412(11) Uani 1 1 d . . .
H2OA H 1.0379 0.6530 1.2337 0.049 Uiso 1 1 d R . .
H2OB H 1.0130 0.6464 1.1618 0.049 Uiso 1 1 d R . .
O3 O 0.8708(6) 0.5065(3) 1.2776(2) 0.0554(14) Uani 1 1 d . . .
H3OA H 0.8430 0.5266 1.3072 0.067 Uiso 1 1 d R . .
H3OB H 0.9415 0.4982 1.2736 0.067 Uiso 1 1 d R . .
O4 O 1.1418(5) -0.1802(2) 0.7085(2) 0.0402(11) Uani 1 1 d . A .
H4OA H 1.0669 -0.1810 0.6997 0.048 Uiso 1 1 d R . .
H4OB H 1.1646 -0.1471 0.6849 0.048 Uiso 1 1 d R . .
O5 O 0.9813(5) -0.1295(3) 0.7973(3) 0.0560(15) Uani 1 1 d . A .
H5OA H 0.9604 -0.0839 0.8029 0.067 Uiso 1 1 d R . .
H5OB H 0.9427 -0.1492 0.7640 0.067 Uiso 1 1 d R . .
O6 O 1.118(2) -0.0040(9) 0.7211(15) 0.041(2) Uani 0.408(9) 1 d P A 1
H6OA H 1.1482 -0.0203 0.6908 0.049 Uiso 0.408(9) 1 d PR A 1
H6OB H 1.0463 0.0035 0.7048 0.049 Uiso 0.408(9) 1 d PR A 1
N1A N 0.6416(5) 0.4965(3) 1.1854(3) 0.0396(11) Uani 1 1 d D . .
C1A C 0.6581(6) 0.4230(3) 1.1769(4) 0.0499(16) Uani 1 1 d D . .
H1A H 0.7354 0.4053 1.1838 0.060 Uiso 1 1 calc R . .
C2A C 0.5693(7) 0.3705(4) 1.1584(4) 0.061(2) Uani 1 1 d D . .
H2A H 0.5860 0.3194 1.1526 0.073 Uiso 1 1 calc R . .
C3A C 0.4563(7) 0.3966(4) 1.1490(4) 0.065(2) Uani 1 1 d D . .
H3A H 0.3948 0.3627 1.1355 0.078 Uiso 1 1 calc R . .
C4A C 0.4307(6) 0.4713(4) 1.1588(4) 0.0492(16) Uani 1 1 d D . .
C5A C 0.3160(7) 0.5011(5) 1.1483(4) 0.072(2) Uani 1 1 d D . .
H5A H 0.2526 0.4701 1.1314 0.086 Uiso 1 1 calc R . .
C6A C 0.2965(7) 0.5747(5) 1.1628(5) 0.077(3) Uani 1 1 d D . .
H6A H 0.2194 0.5924 1.1580 0.093 Uiso 1 1 calc R . .
C7A C 0.3915(6) 0.6255(4) 1.1851(4) 0.0522(17) Uani 1 1 d D . .
C8A C 0.3729(7) 0.6990(4) 1.2037(4) 0.0579(19) Uani 1 1 d D . .
H8A H 0.2968 0.7166 1.2031 0.069 Uiso 1 1 calc R . .
C9A C 0.4676(7) 0.7455(4) 1.2230(4) 0.057(2) Uani 1 1 d D . .
H9A H 0.4560 0.7953 1.2352 0.068 Uiso 1 1 calc R . .
C10A C 0.5843(7) 0.7179(3) 1.2246(4) 0.0464(16) Uani 1 1 d D . .
H10A H 0.6482 0.7503 1.2367 0.056 Uiso 1 1 calc R . .
C11A C 0.5277(5) 0.5209(3) 1.1777(3) 0.0408(14) Uani 1 1 d D . .
C12A C 0.5076(5) 0.6003(3) 1.1913(3) 0.0386(13) Uani 1 1 d D . .
N2A N 0.6025(5) 0.6463(2) 1.2089(3) 0.0379(12) Uani 1 1 d D . .
N1B N 0.7922(6) 0.7344(3) 1.1410(3) 0.0457(13) Uani 1 1 d D . .
C1B C 0.8379(7) 0.7956(3) 1.1719(4) 0.0552(18) Uani 1 1 d D . .
H1B H 0.8754 0.7897 1.2134 0.066 Uiso 1 1 calc R . .
C2B C 0.8328(8) 0.8684(4) 1.1458(5) 0.078(3) Uani 1 1 d D . .
H2B H 0.8654 0.9100 1.1695 0.094 Uiso 1 1 calc R . .
C3B C 0.7805(8) 0.8773(4) 1.0863(5) 0.078(3) Uani 1 1 d D . .
H3B H 0.7774 0.9255 1.0681 0.094 Uiso 1 1 calc R . .
C4B C 0.7308(8) 0.8157(4) 1.0514(4) 0.077(3) Uani 1 1 d D . .
C5B C 0.6703(11) 0.8239(5) 0.9884(4) 0.095(4) Uani 1 1 d D . .
H5B H 0.6620 0.8716 0.9694 0.114 Uiso 1 1 calc R . .
C6B C 0.6251(12) 0.7605(6) 0.9565(5) 0.107(4) Uani 1 1 d D . .
H6B H 0.5897 0.7659 0.9147 0.128 Uiso 1 1 calc R . .
C7B C 0.6288(9) 0.6876(5) 0.9831(3) 0.076(3) Uani 1 1 d D . .
C8B C 0.5819(9) 0.6219(5) 0.9512(4) 0.089(3) Uani 1 1 d D . .
H8B H 0.5442 0.6254 0.9096 0.106 Uiso 1 1 calc R . .
C9B C 0.5907(10) 0.5541(5) 0.9798(4) 0.090(3) Uani 1 1 d D . .
H9B H 0.5584 0.5105 0.9590 0.108 Uiso 1 1 calc R . .
C10B C 0.6502(8) 0.5506(4) 1.0423(4) 0.068(2) Uani 1 1 d D . .
H10B H 0.6567 0.5033 1.0619 0.081 Uiso 1 1 calc R . .
C11B C 0.7356(7) 0.7440(4) 1.0812(3) 0.0541(18) Uani 1 1 d D . .
C12B C 0.6881(8) 0.6780(4) 1.0463(3) 0.057(2) Uani 1 1 d D . .
N2B N 0.6966(6) 0.6089(3) 1.0746(3) 0.0530(16) Uani 1 1 d D . .
N1C N 1.3622(5) -0.0127(3) 0.8165(3) 0.0525(16) Uani 1 1 d D A .
C1C C 1.3517(7) 0.0605(3) 0.8280(4) 0.063(2) Uani 1 1 d D . .
H1C H 1.2763 0.0804 0.8253 0.075 Uiso 1 1 calc R A .
C2C C 1.4477(9) 0.1101(5) 0.8440(5) 0.091(4) Uani 1 1 d D A .
H2C H 1.4356 0.1614 0.8514 0.109 Uiso 1 1 calc R . .
C3C C 1.5584(9) 0.0822(5) 0.8486(5) 0.095(4) Uani 1 1 d D . .
H3C H 1.6229 0.1144 0.8599 0.114 Uiso 1 1 calc R A .
C4C C 1.5761(7) 0.0052(5) 0.8364(4) 0.074(3) Uani 1 1 d D A .
C5C C 1.6895(7) -0.0274(6) 0.8381(5) 0.089(3) Uani 1 1 d D . .
H5C H 1.7567 0.0023 0.8500 0.106 Uiso 1 1 calc R A .
C6C C 1.7000(7) -0.1003(6) 0.8227(5) 0.081(3) Uani 1 1 d D A .
H6C H 1.7750 -0.1206 0.8250 0.097 Uiso 1 1 calc R . .
C7C C 1.6002(6) -0.1481(5) 0.8028(4) 0.061(2) Uani 1 1 d D . .
C8C C 1.6087(7) -0.2251(5) 0.7872(4) 0.069(2) Uani 1 1 d D A .
H8C H 1.6826 -0.2466 0.7884 0.083 Uiso 1 1 calc R . .
C9C C 1.5112(7) -0.2688(4) 0.7705(4) 0.063(2) Uani 1 1 d D . .
H9C H 1.5163 -0.3191 0.7577 0.075 Uiso 1 1 calc R A .
C10C C 1.4018(7) -0.2350(4) 0.7735(4) 0.059(2) Uani 1 1 d D A .
H10C H 1.3347 -0.2653 0.7645 0.070 Uiso 1 1 calc R . .
C11C C 1.4728(5) -0.0409(4) 0.8190(3) 0.0473(16) Uani 1 1 d D . .
C12C C 1.4867(5) -0.1188(4) 0.8035(3) 0.0444(15) Uani 1 1 d D A .
N2C N 1.3889(5) -0.1632(3) 0.7882(3) 0.0427(13) Uani 1 1 d D A .
N1D N 1.1846(7) -0.2429(3) 0.8521(3) 0.0575(17) Uani 1 1 d D A .
C1D C 1.1310(10) -0.3010(4) 0.8190(4) 0.087(4) Uani 1 1 d D . .
H1D H 1.0885 -0.2908 0.7791 0.104 Uiso 1 1 calc R A .
C2D C 1.1345(11) -0.3761(4) 0.8401(5) 0.100(4) Uani 1 1 d D A .
H2D H 1.0967 -0.4150 0.8150 0.120 Uiso 1 1 calc R . .
C3D C 1.1943(11) -0.3904(4) 0.8980(5) 0.114(5) Uani 1 1 d D . .
H3D H 1.1993 -0.4403 0.9126 0.137 Uiso 1 1 calc R A .
C4D C 1.2492(10) -0.3325(4) 0.9370(4) 0.085(4) Uani 1 1 d D A .
C5D C 1.3066(12) -0.3426(6) 1.0004(5) 0.123(6) Uani 1 1 d D . .
H5D H 1.3071 -0.3909 1.0182 0.147 Uiso 1 1 calc R A .
C6D C 1.3596(12) -0.2852(6) 1.0352(5) 0.116(6) Uani 1 1 d D A .
H6D H 1.3975 -0.2940 1.0762 0.139 Uiso 1 1 calc R . .
C7D C 1.3578(9) -0.2108(5) 1.0095(4) 0.085(3) Uani 1 1 d D . .
C8D C 1.4095(11) -0.1510(7) 1.0443(5) 0.118(5) Uani 1 1 d D A .
H8D H 1.4476 -0.1592 1.0854 0.141 Uiso 1 1 calc R . .
C9D C 1.4062(10) -0.0781(7) 1.0193(4) 0.103(4) Uani 1 1 d D . .
H9D H 1.4413 -0.0372 1.0430 0.124 Uiso 1 1 calc R A .
C10D C 1.3481(8) -0.0677(5) 0.9571(3) 0.068(2) Uani 1 1 d D A .
H10D H 1.3444 -0.0189 0.9400 0.082 Uiso 1 1 calc R . .
C11D C 1.2446(8) -0.2584(3) 0.9111(3) 0.061(2) Uani 1 1 d D . .
C12D C 1.3026(7) -0.1961(4) 0.9480(3) 0.059(2) Uani 1 1 d D A .
N2D N 1.2981(6) -0.1254(3) 0.9217(3) 0.0489(15) Uani 1 1 d D A .
N1E N 0.5237(5) 0.3247(3) 0.5769(2) 0.0539(13) Uani 1 1 d D . .
C1E C 0.4744(8) 0.3759(4) 0.5358(3) 0.069(2) Uani 1 1 d D . .
H1E H 0.4630 0.4246 0.5505 0.083 Uiso 1 1 calc R . .
C2E C 0.4381(9) 0.3627(6) 0.4718(4) 0.090(3) Uani 1 1 d D . .
H2E H 0.4023 0.4010 0.4453 0.108 Uiso 1 1 calc R . .
C3E C 0.4567(8) 0.2917(5) 0.4493(4) 0.082(3) Uani 1 1 d D . .
H3E H 0.4377 0.2820 0.4066 0.098 Uiso 1 1 calc R . .
C4E C 0.5034(8) 0.2352(4) 0.4898(3) 0.067(2) Uani 1 1 d D . .
C5E C 0.5257(8) 0.1608(4) 0.4683(4) 0.074(3) Uani 1 1 d D . .
H5E H 0.5078 0.1498 0.4257 0.089 Uiso 1 1 calc R . .
C6E C 0.5722(8) 0.1067(5) 0.5088(4) 0.087(3) Uani 1 1 d D . .
H6E H 0.5854 0.0585 0.4937 0.104 Uiso 1 1 calc R . .
C7E C 0.6020(6) 0.1202(3) 0.5744(3) 0.0619(18) Uani 1 1 d D . .
C8E C 0.6472(9) 0.0640(4) 0.6157(4) 0.092(3) Uani 1 1 d D . .
H8E H 0.6686 0.0165 0.6023 0.111 Uiso 1 1 calc R . .
C9E C 0.6590(9) 0.0810(5) 0.6769(6) 0.137(6) Uani 1 1 d D . .
H9E H 0.6728 0.0414 0.7058 0.165 Uiso 1 1 calc R . .
C10E C 0.6516(7) 0.1550(4) 0.6991(4) 0.073(2) Uani 1 1 d D . .
H10E H 0.6758 0.1653 0.7414 0.087 Uiso 1 1 calc R . .
C11E C 0.5377(5) 0.2524(3) 0.5544(3) 0.0506(15) Uani 1 1 d D . .
C12E C 0.5854(5) 0.1936(3) 0.5980(3) 0.0484(13) Uani 1 1 d D . .
N2E N 0.6102(5) 0.2105(3) 0.6600(3) 0.0587(14) Uani 1 1 d D . .
O1S O 1.1017(4) 0.4708(3) 1.2680(2) 0.060 Uiso 0.568(14) 1 d PD B 1
H1S H 1.0533 0.5052 1.2595 0.090 Uiso 0.568(14) 1 calc PR B 1
C1S C 1.2133(9) 0.5023(6) 1.3030(7) 0.060 Uiso 0.568(14) 1 d PD B 1
H1SA H 1.2032 0.5230 1.3430 0.072 Uiso 0.568(14) 1 calc PR B 1
H1SB H 1.2439 0.5418 1.2793 0.072 Uiso 0.568(14) 1 calc PR B 1
C2S C 1.2926(7) 0.4340(4) 1.3116(3) 0.060 Uiso 0.568(14) 1 d PD B 1
H2SA H 1.3485 0.4379 1.2842 0.090 Uiso 0.568(14) 1 calc PR B 1
H2SB H 1.2463 0.3886 1.3018 0.090 Uiso 0.568(14) 1 calc PR B 1
H2SC H 1.3338 0.4317 1.3541 0.090 Uiso 0.568(14) 1 calc PR B 1
O1S' O 1.1017(4) 0.4708(3) 1.2680(2) 0.060 Uiso 0.432(14) 1 d PD B 2
H1S' H 1.0403 0.4948 1.2664 0.090 Uiso 0.432(14) 1 calc PR B 2
C1S' C 1.1825(12) 0.4850(9) 1.3305(7) 0.060 Uiso 0.432(14) 1 d PD B 2
H1SC H 1.1524 0.4638 1.3655 0.072 Uiso 0.432(14) 1 calc PR B 2
H1SD H 1.2022 0.5384 1.3378 0.072 Uiso 0.432(14) 1 calc PR B 2
C2S' C 1.2926(7) 0.4340(4) 1.3116(3) 0.060 Uiso 0.432(14) 1 d PD B 2
H2SD H 1.3389 0.4123 1.3487 0.090 Uiso 0.432(14) 1 calc PR B 2
H2SE H 1.3415 0.4665 1.2917 0.090 Uiso 0.432(14) 1 calc PR B 2
H2SF H 1.2608 0.3939 1.2834 0.090 Uiso 0.432(14) 1 calc PR B 2
O2S O 1.125(2) -0.0244(14) 0.725(2) 0.041(2) Uani 0.296(5) 1 d PD A 2
H2S H 1.0991 -0.0479 0.7515 0.061 Uiso 0.296(5) 1 calc PR A 2
C3S C 1.0660(15) 0.0535(11) 0.7146(11) 0.060 Uiso 0.296(5) 1 d PD A 2
H3SA H 1.1008 0.0861 0.6871 0.090 Uiso 0.296(5) 1 calc PR A 2
H3SB H 1.0631 0.0797 0.7535 0.090 Uiso 0.296(5) 1 calc PR A 2
C4S C 0.9453(11) 0.0209(7) 0.6831(7) 0.060 Uiso 0.296(5) 1 d PD A 2
H4SA H 0.8852 0.0586 0.6836 0.090 Uiso 0.296(5) 1 calc PR A 2
H4SB H 0.9278 -0.0236 0.7054 0.090 Uiso 0.296(5) 1 calc PR A 2
H4SC H 0.9476 0.0074 0.6406 0.090 Uiso 0.296(5) 1 calc PR A 2
O2S' O 1.1484(11) -0.0103(7) 0.7261(7) 0.041(2) Uani 0.296(5) 1 d PRD A 3
H2S' H 1.1489 -0.0505 0.7068 0.061 Uiso 0.296(5) 1 calc PR A 3
C3S' C 1.0291(11) 0.0358(9) 0.6991(6) 0.060 Uiso 0.296(5) 1 d PRD A 3
H3S1 H 1.0245 0.0826 0.7223 0.072 Uiso 0.296(5) 1 calc PR A 3
H3S2 H 1.0235 0.0479 0.6552 0.072 Uiso 0.296(5) 1 calc PR A 3
C4S' C 0.9322(11) -0.0214(10) 0.7090(6) 0.060 Uiso 0.296(5) 1 d PRD A 3
H4S1 H 0.9662 -0.0712 0.7170 0.090 Uiso 0.296(5) 1 calc PR A 3
H4S2 H 0.8718 -0.0230 0.6721 0.090 Uiso 0.296(5) 1 calc PR A 3
H4S3 H 0.8986 -0.0054 0.7439 0.090 Uiso 0.296(5) 1 calc PR A 3
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.2262 0.3064 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Nb1 Cl1 81.3(2) . . ?
C1 Nb1 Cl3 81.9(2) . . ?
Cl1 Nb1 Cl3 163.21(6) . . ?
C1 Nb1 Cl2 80.77(14) . . ?
Cl1 Nb1 Cl2 89.24(6) . . ?
Cl3 Nb1 Cl2 88.77(6) . . ?
C1 Nb1 Cl4 82.44(14) . . ?
Cl1 Nb1 Cl4 87.68(6) . . ?
Cl3 Nb1 Cl4 89.42(6) . . ?
Cl2 Nb1 Cl4 163.20(5) . . ?
C1 Nb1 Nb2 134.7(2) . . ?
Cl1 Nb1 Nb2 53.40(4) . . ?
Cl3 Nb1 Nb2 143.39(4) . . ?
Cl2 Nb1 Nb2 95.72(4) . . ?
Cl4 Nb1 Nb2 95.67(4) . . ?
C1 Nb1 Nb5 135.5(2) . . ?
Cl1 Nb1 Nb5 143.17(4) . . ?
Cl3 Nb1 Nb5 53.61(4) . . ?
Cl2 Nb1 Nb5 96.31(4) . . ?
Cl4 Nb1 Nb5 96.05(4) . . ?
Nb2 Nb1 Nb5 89.781(19) . . ?
C1 Nb1 Nb3 134.25(14) . . ?
Cl1 Nb1 Nb3 96.49(4) . . ?
Cl3 Nb1 Nb3 95.70(4) . . ?
Cl2 Nb1 Nb3 53.49(4) . . ?
Cl4 Nb1 Nb3 143.30(4) . . ?
Nb2 Nb1 Nb3 59.966(17) . . ?
Nb5 Nb1 Nb3 59.929(17) . . ?
C1 Nb1 Nb6 135.87(14) . . ?
Cl1 Nb1 Nb6 95.16(4) . . ?
Cl3 Nb1 Nb6 96.37(4) . . ?
Cl2 Nb1 Nb6 143.35(4) . . ?
Cl4 Nb1 Nb6 53.43(3) . . ?
Nb2 Nb1 Nb6 59.784(16) . . ?
Nb5 Nb1 Nb6 59.919(16) . . ?
Nb3 Nb1 Nb6 89.871(18) . . ?
C2 Nb2 Cl1 81.4(2) . . ?
C2 Nb2 Cl8 82.24(18) . . ?
Cl1 Nb2 Cl8 87.80(5) . . ?
C2 Nb2 Cl11 81.6(2) . . ?
Cl1 Nb2 Cl11 162.96(6) . . ?
Cl8 Nb2 Cl11 88.99(5) . . ?
C2 Nb2 Cl5 80.38(18) . . ?
Cl1 Nb2 Cl5 89.73(5) . . ?
Cl8 Nb2 Cl5 162.62(6) . . ?
Cl11 Nb2 Cl5 88.36(6) . . ?
C2 Nb2 Nb6 135.92(17) . . ?
Cl1 Nb2 Nb6 95.37(4) . . ?
Cl8 Nb2 Nb6 53.67(4) . . ?
Cl11 Nb2 Nb6 96.18(4) . . ?
Cl5 Nb2 Nb6 143.70(4) . . ?
C2 Nb2 Nb4 135.1(2) . . ?
Cl1 Nb2 Nb4 143.49(4) . . ?
Cl8 Nb2 Nb4 96.28(4) . . ?
Cl11 Nb2 Nb4 53.53(4) . . ?
Cl5 Nb2 Nb4 95.93(4) . . ?
Nb6 Nb2 Nb4 60.094(17) . . ?
C2 Nb2 Nb3 133.92(17) . . ?
Cl1 Nb2 Nb3 96.48(4) . . ?
Cl8 Nb2 Nb3 143.83(4) . . ?
Cl11 Nb2 Nb3 95.98(4) . . ?
Cl5 Nb2 Nb3 53.55(4) . . ?
Nb6 Nb2 Nb3 90.16(2) . . ?
Nb4 Nb2 Nb3 60.105(16) . . ?
C2 Nb2 Nb1 134.6(2) . . ?
Cl1 Nb2 Nb1 53.28(4) . . ?
Cl8 Nb2 Nb1 96.12(4) . . ?
Cl11 Nb2 Nb1 143.76(5) . . ?
Cl5 Nb2 Nb1 96.15(4) . . ?
Nb6 Nb2 Nb1 60.186(16) . . ?
Nb4 Nb2 Nb1 90.23(2) . . ?
Nb3 Nb2 Nb1 60.061(16) . . ?
C3 Nb3 Cl6 81.16(17) . . ?
C3 Nb3 Cl2 82.39(15) . . ?
Cl6 Nb3 Cl2 88.87(6) . . ?
C3 Nb3 Cl9 80.59(14) . . ?
Cl6 Nb3 Cl9 88.93(6) . . ?
Cl2 Nb3 Cl9 162.98(5) . . ?
C3 Nb3 Cl5 81.85(17) . . ?
Cl6 Nb3 Cl5 163.01(5) . . ?
Cl2 Nb3 Cl5 88.49(6) . . ?
Cl9 Nb3 Cl5 88.70(6) . . ?
C3 Nb3 Nb5 134.71(17) . . ?
Cl6 Nb3 Nb5 53.57(4) . . ?
Cl2 Nb3 Nb5 96.41(4) . . ?
Cl9 Nb3 Nb5 95.84(4) . . ?
Cl5 Nb3 Nb5 143.43(4) . . ?
C3 Nb3 Nb2 135.43(17) . . ?
Cl6 Nb3 Nb2 143.41(4) . . ?
Cl2 Nb3 Nb2 95.76(4) . . ?
Cl9 Nb3 Nb2 96.05(4) . . ?
Cl5 Nb3 Nb2 53.58(3) . . ?
Nb5 Nb3 Nb2 89.842(17) . . ?
C3 Nb3 Nb1 135.92(14) . . ?
Cl6 Nb3 Nb1 95.78(4) . . ?
Cl2 Nb3 Nb1 53.53(3) . . ?
Cl9 Nb3 Nb1 143.49(3) . . ?
Cl5 Nb3 Nb1 96.11(4) . . ?
Nb5 Nb3 Nb1 60.028(18) . . ?
Nb2 Nb3 Nb1 59.973(16) . . ?
C3 Nb3 Nb4 134.01(14) . . ?
Cl6 Nb3 Nb4 96.26(4) . . ?
Cl2 Nb3 Nb4 143.59(4) . . ?
Cl9 Nb3 Nb4 53.43(3) . . ?
Cl5 Nb3 Nb4 95.81(4) . . ?
Nb5 Nb3 Nb4 59.982(16) . . ?
Nb2 Nb3 Nb4 59.910(16) . . ?
Nb1 Nb3 Nb4 90.065(17) . . ?
C4 Nb4 Cl12 82.5(2) . . ?
C4 Nb4 Cl10 81.86(17) . . ?
Cl12 Nb4 Cl10 88.39(6) . . ?
C4 Nb4 Cl9 81.04(17) . . ?
Cl12 Nb4 Cl9 87.85(6) . . ?
Cl10 Nb4 Cl9 162.83(5) . . ?
C4 Nb4 Cl11 80.6(2) . . ?
Cl12 Nb4 Cl11 163.06(6) . . ?
Cl10 Nb4 Cl11 89.94(5) . . ?
Cl9 Nb4 Cl11 88.80(6) . . ?
C4 Nb4 Nb2 134.1(2) . . ?
Cl12 Nb4 Nb2 143.33(4) . . ?
Cl10 Nb4 Nb2 96.84(4) . . ?
Cl9 Nb4 Nb2 96.17(4) . . ?
Cl11 Nb4 Nb2 53.58(4) . . ?
C4 Nb4 Nb6 135.48(16) . . ?
Cl12 Nb4 Nb6 96.52(4) . . ?
Cl10 Nb4 Nb6 53.66(4) . . ?
Cl9 Nb4 Nb6 143.47(4) . . ?
Cl11 Nb4 Nb6 96.04(4) . . ?
Nb2 Nb4 Nb6 59.871(17) . . ?
C4 Nb4 Nb5 136.0(2) . . ?
Cl12 Nb4 Nb5 53.48(4) . . ?
Cl10 Nb4 Nb5 95.33(4) . . ?
Cl9 Nb4 Nb5 95.87(4) . . ?
Cl11 Nb4 Nb5 143.44(4) . . ?
Nb2 Nb4 Nb5 89.860(19) . . ?
Nb6 Nb4 Nb5 59.997(17) . . ?
C4 Nb4 Nb3 134.54(16) . . ?
Cl12 Nb4 Nb3 95.41(4) . . ?
Cl10 Nb4 Nb3 143.60(4) . . ?
Cl9 Nb4 Nb3 53.51(4) . . ?
Cl11 Nb4 Nb3 95.92(4) . . ?
Nb2 Nb4 Nb3 59.985(16) . . ?
Nb6 Nb4 Nb3 89.960(18) . . ?
Nb5 Nb4 Nb3 59.939(16) . . ?
C5 Nb5 Cl12 80.10(19) . . ?
C5 Nb5 Cl6 82.66(17) . . ?
Cl12 Nb5 Cl6 88.39(6) . . ?
C5 Nb5 Cl3 83.09(19) . . ?
Cl12 Nb5 Cl3 163.12(6) . . ?
Cl6 Nb5 Cl3 87.95(6) . . ?
C5 Nb5 Cl7 80.45(16) . . ?
Cl12 Nb5 Cl7 89.99(6) . . ?
Cl6 Nb5 Cl7 163.05(6) . . ?
Cl3 Nb5 Cl7 88.72(6) . . ?
C5 Nb5 Nb3 136.07(16) . . ?
Cl12 Nb5 Nb3 95.41(4) . . ?
Cl6 Nb5 Nb3 53.44(4) . . ?
Cl3 Nb5 Nb3 95.62(4) . . ?
Cl7 Nb5 Nb3 143.48(4) . . ?
C5 Nb5 Nb6 133.86(16) . . ?
Cl12 Nb5 Nb6 96.41(4) . . ?
Cl6 Nb5 Nb6 143.47(4) . . ?
Cl3 Nb5 Nb6 96.32(4) . . ?
Cl7 Nb5 Nb6 53.45(4) . . ?
Nb3 Nb5 Nb6 90.03(2) . . ?
C5 Nb5 Nb4 133.41(18) . . ?
Cl12 Nb5 Nb4 53.35(4) . . ?
Cl6 Nb5 Nb4 96.25(4) . . ?
Cl3 Nb5 Nb4 143.49(5) . . ?
Cl7 Nb5 Nb4 96.29(4) . . ?
Nb3 Nb5 Nb4 60.079(16) . . ?
Nb6 Nb5 Nb4 59.982(16) . . ?
C5 Nb5 Nb1 136.43(18) . . ?
Cl12 Nb5 Nb1 143.46(5) . . ?
Cl6 Nb5 Nb1 95.71(4) . . ?
Cl3 Nb5 Nb1 53.37(4) . . ?
Cl7 Nb5 Nb1 95.61(4) . . ?
Nb3 Nb5 Nb1 60.043(17) . . ?
Nb6 Nb5 Nb1 60.083(16) . . ?
Nb4 Nb5 Nb1 90.13(2) . . ?
C6 Nb6 Cl7 81.81(17) . . ?
C6 Nb6 Cl4 81.21(16) . . ?
Cl7 Nb6 Cl4 88.35(6) . . ?
C6 Nb6 Cl8 80.86(17) . . ?
Cl7 Nb6 Cl8 162.66(5) . . ?
Cl4 Nb6 Cl8 88.38(6) . . ?
C6 Nb6 Cl10 81.85(17) . . ?
Cl7 Nb6 Cl10 88.14(6) . . ?
Cl4 Nb6 Cl10 163.02(5) . . ?
Cl8 Nb6 Cl10 90.04(6) . . ?
C6 Nb6 Nb2 134.47(16) . . ?
Cl7 Nb6 Nb2 143.71(4) . . ?
Cl4 Nb6 Nb2 95.91(4) . . ?
Cl8 Nb6 Nb2 53.61(3) . . ?
Cl10 Nb6 Nb2 96.74(4) . . ?
C6 Nb6 Nb4 135.17(16) . . ?
Cl7 Nb6 Nb4 96.53(4) . . ?
Cl4 Nb6 Nb4 143.61(3) . . ?
Cl8 Nb6 Nb4 96.19(4) . . ?
Cl10 Nb6 Nb4 53.35(3) . . ?
Nb2 Nb6 Nb4 60.035(18) . . ?
C6 Nb6 Nb5 135.56(16) . . ?
Cl7 Nb6 Nb5 53.75(3) . . ?
Cl4 Nb6 Nb5 96.16(4) . . ?
Cl8 Nb6 Nb5 143.58(4) . . ?
Cl10 Nb6 Nb5 95.13(4) . . ?
Nb2 Nb6 Nb5 89.968(17) . . ?
Nb4 Nb6 Nb5 60.021(17) . . ?
C6 Nb6 Nb1 134.72(16) . . ?
Cl7 Nb6 Nb1 95.75(4) . . ?
Cl4 Nb6 Nb1 53.51(3) . . ?
Cl8 Nb6 Nb1 95.96(4) . . ?
Cl10 Nb6 Nb1 143.43(4) . . ?
Nb2 Nb6 Nb1 60.029(16) . . ?
Nb4 Nb6 Nb1 90.103(16) . . ?
Nb5 Nb6 Nb1 59.998(16) . . ?
Nb1 Cl1 Nb2 73.32(5) . . ?
Nb3 Cl2 Nb1 72.98(4) . . ?
Nb1 Cl3 Nb5 73.02(4) . . ?
Nb6 Cl4 Nb1 73.06(4) . . ?
Nb3 Cl5 Nb2 72.87(4) . . ?
Nb3 Cl6 Nb5 72.99(4) . . ?
Nb6 Cl7 Nb5 72.80(4) . . ?
Nb2 Cl8 Nb6 72.71(4) . . ?
Nb4 Cl9 Nb3 73.06(4) . . ?
Nb4 Cl10 Nb6 72.99(4) . . ?
Nb4 Cl11 Nb2 72.89(4) . . ?
Nb4 Cl12 Nb5 73.17(5) . . ?
N1 C1 Nb1 178.6(6) . . ?
N2 C2 Nb2 179.2(8) . . ?
N3 C3 Nb3 176.7(6) . . ?
C3 N3 Ca1 171.5(6) . . ?
N4 C4 Nb4 178.9(7) . . ?
N5 C5 Nb5 176.3(6) . . ?
N6 C6 Nb6 173.2(6) . . ?
C6 N6 Ca2 174.6(6) . . ?
O2 Ca1 O3 87.98(19) . . ?
O2 Ca1 O1 76.48(16) . . ?
O3 Ca1 O1 76.28(17) . . ?
O2 Ca1 N3 74.81(17) . . ?
O3 Ca1 N3 78.03(18) . . ?
O1 Ca1 N3 141.79(19) . . ?
O2 Ca1 N1A 151.37(16) . . ?
O3 Ca1 N1A 73.36(19) . . ?
O1 Ca1 N1A 118.13(17) . . ?
N3 Ca1 N1A 80.10(17) . . ?
O2 Ca1 N2A 144.23(15) . . ?
O3 Ca1 N2A 104.97(19) . . ?
O1 Ca1 N2A 74.61(16) . . ?
N3 Ca1 N2A 139.97(17) . . ?
N1A Ca1 N2A 63.49(15) . . ?
O2 Ca1 N2B 109.05(19) . . ?
O3 Ca1 N2B 143.80(19) . . ?
O1 Ca1 N2B 137.77(17) . . ?
N3 Ca1 N2B 76.21(19) . . ?
N1A Ca1 N2B 77.5(2) . . ?
N2A Ca1 N2B 80.00(19) . . ?
O2 Ca1 N1B 77.47(18) . . ?
O3 Ca1 N1B 153.55(19) . . ?
O1 Ca1 N1B 78.88(17) . . ?
N3 Ca1 N1B 118.11(19) . . ?
N1A Ca1 N1B 127.59(19) . . ?
N2A Ca1 N1B 76.69(18) . . ?
N2B Ca1 N1B 62.62(17) . . ?
O2 Ca1 H1OA 86.9 . . ?
O3 Ca1 H1OA 61.7 . . ?
O1 Ca1 H1OA 17.8 . . ?
N3 Ca1 H1OA 136.3 . . ?
N1A Ca1 H1OA 102.3 . . ?
N2A Ca1 H1OA 71.3 . . ?
N2B Ca1 H1OA 147.4 . . ?
N1B Ca1 H1OA 95.1 . . ?
O2 Ca1 H2OB 17.7 . . ?
O3 Ca1 H2OB 103.7 . . ?
O1 Ca1 H2OB 88.3 . . ?
N3 Ca1 H2OB 70.9 . . ?
N1A Ca1 H2OB 150.7 . . ?
N2A Ca1 H2OB 141.7 . . ?
N2B Ca1 H2OB 91.4 . . ?
N1B Ca1 H2OB 66.4 . . ?
H1OA Ca1 H2OB 101.4 . . ?
O2 Ca1 H3OA 94.5 . . ?
O3 Ca1 H3OA 17.6 . . ?
O1 Ca1 H3OA 62.3 . . ?
N3 Ca1 H3OA 95.5 . . ?
N1A Ca1 H3OA 74.2 . . ?
N2A Ca1 H3OA 90.3 . . ?
N2B Ca1 H3OA 151.5 . . ?
N1B Ca1 H3OA 141.1 . . ?
H1OA Ca1 H3OA 46.1 . . ?
H2OB Ca1 H3OA 111.9 . . ?
O2 Ca1 H3OB 71.9 . . ?
O3 Ca1 H3OB 17.7 . . ?
O1 Ca1 H3OB 80.3 . . ?
N3 Ca1 H3OB 67.2 . . ?
N1A Ca1 H3OB 85.8 . . ?
N2A Ca1 H3OB 122.4 . . ?
N2B Ca1 H3OB 141.9 . . ?
N1B Ca1 H3OB 146.2 . . ?
H1OA Ca1 H3OB 69.5 . . ?
H2OB Ca1 H3OB 86.7 . . ?
H3OA Ca1 H3OB 32.7 . . ?
O5 Ca2 O4 76.86(17) . . ?
O5 Ca2 N6 70.90(19) . . ?
O4 Ca2 N6 138.63(19) . . ?
O5 Ca2 N1C 149.18(19) . . ?
O4 Ca2 N1C 117.6(2) . . ?
N6 Ca2 N1C 82.35(19) . . ?
O5 Ca2 N2C 144.84(18) . . ?
O4 Ca2 N2C 74.51(17) . . ?
N6 Ca2 N2C 143.49(18) . . ?
N1C Ca2 N2C 64.70(17) . . ?
O5 Ca2 N2D 110.0(2) . . ?
O4 Ca2 N2D 139.36(16) . . ?
N6 Ca2 N2D 77.43(18) . . ?
N1C Ca2 N2D 77.6(2) . . ?
N2C Ca2 N2D 80.37(19) . . ?
O5 Ca2 N1D 77.0(2) . . ?
O4 Ca2 N1D 80.07(17) . . ?
N6 Ca2 N1D 115.9(2) . . ?
N1C Ca2 N1D 130.2(2) . . ?
N2C Ca2 N1D 78.4(2) . . ?
N2D Ca2 N1D 63.74(18) . . ?
O5 Ca2 O6 82.4(6) . . ?
O4 Ca2 O6 75.6(6) . . ?
N6 Ca2 O6 75.1(6) . . ?
N1C Ca2 O6 76.0(5) . . ?
N2C Ca2 O6 109.3(6) . . ?
N2D Ca2 O6 144.0(6) . . ?
N1D Ca2 O6 151.0(6) . . ?
O5 Ca2 H4OB 86.7 . . ?
O4 Ca2 H4OB 18.2 . . ?
N6 Ca2 H4OB 133.3 . . ?
N1C Ca2 H4OB 101.5 . . ?
N2C Ca2 H4OB 71.9 . . ?
N2D Ca2 H4OB 149.2 . . ?
N1D Ca2 H4OB 97.1 . . ?
O6 Ca2 H4OB 61.3 . . ?
O5 Ca2 H5OA 18.2 . . ?
O4 Ca2 H5OA 88.9 . . ?
N6 Ca2 H5OA 54.4 . . ?
N1C Ca2 H5OA 131.1 . . ?
N2C Ca2 H5OA 162.1 . . ?
N2D Ca2 H5OA 109.5 . . ?
N1D Ca2 H5OA 92.4 . . ?
O6 Ca2 H5OA 71.9 . . ?
H4OB Ca2 H5OA 94.4 . . ?
Ca1 O1 H1OA 98.6 . . ?
Ca1 O1 H1OB 107.1 . . ?
H1OA O1 H1OB 108.3 . . ?
Ca1 O2 H2OA 110.1 . . ?
Ca1 O2 H2OB 102.2 . . ?
H2OA O2 H2OB 130.0 . . ?
Ca1 O3 H3OA 101.9 . . ?
Ca1 O3 H3OB 101.0 . . ?
H3OA O3 H3OB 131.0 . . ?
Ca2 O4 H4OA 105.4 . . ?
Ca2 O4 H4OB 96.7 . . ?
H4OA O4 H4OB 107.0 . . ?
Ca2 O5 H5OA 97.9 . . ?
Ca2 O5 H5OB 119.5 . . ?
H5OA O5 H5OB 112.8 . . ?
Ca2 O6 H6OA 101.3 . . ?
Ca2 O6 H6OB 124.3 . . ?
H6OA O6 H6OB 103.8 . . ?
C1A N1A C11A 116.7(5) . . ?
C1A N1A Ca1 123.3(4) . . ?
C11A N1A Ca1 118.6(3) . . ?
N1A C1A C2A 124.9(7) . . ?
N1A C1A H1A 117.5 . . ?
C2A C1A H1A 117.5 . . ?
C3A C2A C1A 117.3(6) . . ?
C3A C2A H2A 121.3 . . ?
C1A C2A H2A 121.3 . . ?
C2A C3A C4A 121.8(6) . . ?
C2A C3A H3A 119.1 . . ?
C4A C3A H3A 119.1 . . ?
C3A C4A C5A 123.8(6) . . ?
C3A C4A C11A 116.7(6) . . ?
C5A C4A C11A 119.3(6) . . ?
C6A C5A C4A 120.6(7) . . ?
C6A C5A H5A 119.7 . . ?
C4A C5A H5A 119.7 . . ?
C5A C6A C7A 121.5(8) . . ?
C5A C6A H6A 119.2 . . ?
C7A C6A H6A 119.2 . . ?
C8A C7A C12A 117.9(6) . . ?
C8A C7A C6A 122.1(7) . . ?
C12A C7A C6A 119.9(6) . . ?
C9A C8A C7A 119.2(7) . . ?
C9A C8A H8A 120.4 . . ?
C7A C8A H8A 120.4 . . ?
C8A C9A C10A 120.2(6) . . ?
C8A C9A H9A 119.9 . . ?
C10A C9A H9A 119.9 . . ?
N2A C10A C9A 120.6(7) . . ?
N2A C10A H10A 119.7 . . ?
C9A C10A H10A 119.7 . . ?
N1A C11A C4A 122.4(5) . . ?
N1A C11A C12A 117.6(5) . . ?
C4A C11A C12A 120.0(6) . . ?
N2A C12A C7A 123.3(5) . . ?
N2A C12A C11A 118.4(5) . . ?
C7A C12A C11A 118.2(5) . . ?
C10A N2A C12A 118.4(6) . . ?
C10A N2A Ca1 122.7(4) . . ?
C12A N2A Ca1 118.0(3) . . ?
C1B N1B C11B 117.6(6) . . ?
C1B N1B Ca1 122.4(5) . . ?
C11B N1B Ca1 119.9(4) . . ?
N1B C1B C2B 123.5(8) . . ?
N1B C1B H1B 118.2 . . ?
C2B C1B H1B 118.2 . . ?
C3B C2B C1B 118.8(8) . . ?
C3B C2B H2B 120.6 . . ?
C1B C2B H2B 120.6 . . ?
C2B C3B C4B 120.6(7) . . ?
C2B C3B H3B 119.7 . . ?
C4B C3B H3B 119.7 . . ?
C3B C4B C11B 117.8(7) . . ?
C3B C4B C5B 121.9(7) . . ?
C11B C4B C5B 120.2(8) . . ?
C6B C5B C4B 118.7(8) . . ?
C6B C5B H5B 120.7 . . ?
C4B C5B H5B 120.7 . . ?
C5B C6B C7B 123.7(9) . . ?
C5B C6B H6B 118.1 . . ?
C7B C6B H6B 118.1 . . ?
C6B C7B C8B 124.5(8) . . ?
C6B C7B C12B 118.6(8) . . ?
C8B C7B C12B 116.8(7) . . ?
C9B C8B C7B 120.7(8) . . ?
C9B C8B H8B 119.6 . . ?
C7B C8B H8B 119.6 . . ?
C8B C9B C10B 118.1(8) . . ?
C8B C9B H9B 121.0 . . ?
C10B C9B H9B 121.0 . . ?
N2B C10B C9B 124.5(8) . . ?
N2B C10B H10B 117.7 . . ?
C9B C10B H10B 117.7 . . ?
N1B C11B C4B 121.6(7) . . ?
N1B C11B C12B 118.5(5) . . ?
C4B C11B C12B 119.7(6) . . ?
N2B C12B C7B 121.7(7) . . ?
N2B C12B C11B 119.5(6) . . ?
C7B C12B C11B 118.8(6) . . ?
C10B N2B C12B 118.1(7) . . ?
C10B N2B Ca1 122.5(5) . . ?
C12B N2B Ca1 119.4(5) . . ?
C1C N1C C11C 117.7(6) . . ?
C1C N1C Ca2 123.3(5) . . ?
C11C N1C Ca2 118.2(4) . . ?
N1C C1C C2C 123.7(8) . . ?
N1C C1C H1C 118.1 . . ?
C2C C1C H1C 118.1 . . ?
C3C C2C C1C 119.1(8) . . ?
C3C C2C H2C 120.4 . . ?
C1C C2C H2C 120.4 . . ?
C2C C3C C4C 120.3(7) . . ?
C2C C3C H3C 119.9 . . ?
C4C C3C H3C 119.9 . . ?
C3C C4C C5C 123.3(7) . . ?
C3C C4C C11C 116.8(7) . . ?
C5C C4C C11C 119.9(7) . . ?
C6C C5C C4C 120.3(7) . . ?
C6C C5C H5C 119.8 . . ?
C4C C5C H5C 119.8 . . ?
C5C C6C C7C 122.3(8) . . ?
C5C C6C H6C 118.8 . . ?
C7C C6C H6C 118.8 . . ?
C8C C7C C12C 117.4(6) . . ?
C8C C7C C6C 123.5(7) . . ?
C12C C7C C6C 118.8(7) . . ?
C9C C8C C7C 121.3(6) . . ?
C9C C8C H8C 119.4 . . ?
C7C C8C H8C 119.4 . . ?
C8C C9C C10C 117.2(7) . . ?
C8C C9C H9C 121.4 . . ?
C10C C9C H9C 121.4 . . ?
N2C C10C C9C 124.0(7) . . ?
N2C C10C H10C 118.0 . . ?
C9C C10C H10C 118.0 . . ?
N1C C11C C12C 119.1(5) . . ?
N1C C11C C4C 122.3(6) . . ?
C12C C11C C4C 118.6(6) . . ?
N2C C12C C7C 121.3(6) . . ?
N2C C12C C11C 118.8(5) . . ?
C7C C12C C11C 119.9(6) . . ?
C10C N2C C12C 118.7(6) . . ?
C10C N2C Ca2 123.4(5) . . ?
C12C N2C Ca2 117.1(4) . . ?
C1D N1D C11D 117.4(6) . . ?
C1D N1D Ca2 122.9(5) . . ?
C11D N1D Ca2 119.5(4) . . ?
N1D C1D C2D 124.2(9) . . ?
N1D C1D H1D 117.9 . . ?
C2D C1D H1D 117.9 . . ?
C3D C2D C1D 117.7(8) . . ?
C3D C2D H2D 121.1 . . ?
C1D C2D H2D 121.1 . . ?
C2D C3D C4D 122.0(7) . . ?
C2D C3D H3D 119.0 . . ?
C4D C3D H3D 119.0 . . ?
C3D C4D C11D 116.5(7) . . ?
C3D C4D C5D 125.0(8) . . ?
C11D C4D C5D 118.5(8) . . ?
C6D C5D C4D 122.3(9) . . ?
C6D C5D H5D 118.8 . . ?
C4D C5D H5D 118.8 . . ?
C5D C6D C7D 119.8(9) . . ?
C5D C6D H6D 120.1 . . ?
C7D C6D H6D 120.1 . . ?
C8D C7D C12D 117.7(8) . . ?
C8D C7D C6D 121.0(9) . . ?
C12D C7D C6D 121.3(9) . . ?
C7D C8D C9D 120.9(9) . . ?
C7D C8D H8D 119.6 . . ?
C9D C8D H8D 119.6 . . ?
C8D C9D C10D 118.1(9) . . ?
C8D C9D H9D 120.9 . . ?
C10D C9D H9D 120.9 . . ?
N2D C10D C9D 122.2(8) . . ?
N2D C10D H10D 118.9 . . ?
C9D C10D H10D 118.9 . . ?
N1D C11D C4D 122.1(7) . . ?
N1D C11D C12D 118.3(5) . . ?
C4D C11D C12D 119.6(7) . . ?
N2D C12D C7D 123.1(7) . . ?
N2D C12D C11D 118.5(5) . . ?
C7D C12D C11D 118.4(7) . . ?
C10D N2D C12D 118.0(6) . . ?
C10D N2D Ca2 122.3(5) . . ?
C12D N2D Ca2 119.8(4) . . ?
C1E N1E C11E 116.6(6) . . ?
N1E C1E C2E 125.1(8) . . ?
N1E C1E H1E 117.5 . . ?
C2E C1E H1E 117.5 . . ?
C3E C2E C1E 118.0(8) . . ?
C3E C2E H2E 121.0 . . ?
C1E C2E H2E 121.0 . . ?
C4E C3E C2E 119.7(7) . . ?
C4E C3E H3E 120.1 . . ?
C2E C3E H3E 120.1 . . ?
C3E C4E C11E 119.2(6) . . ?
C3E C4E C5E 121.5(7) . . ?
C11E C4E C5E 119.2(7) . . ?
C6E C5E C4E 120.3(7) . . ?
C6E C5E H5E 119.8 . . ?
C4E C5E H5E 119.8 . . ?
C5E C6E C7E 122.4(7) . . ?
C5E C6E H6E 118.8 . . ?
C7E C6E H6E 118.8 . . ?
C8E C7E C12E 118.6(6) . . ?
C8E C7E C6E 122.0(7) . . ?
C12E C7E C6E 119.5(6) . . ?
C9E C8E C7E 116.4(8) . . ?
C9E C8E H8E 121.8 . . ?
C7E C8E H8E 121.8 . . ?
C8E C9E C10E 123.3(9) . . ?
C8E C9E H9E 118.4 . . ?
C10E C9E H9E 118.4 . . ?
N2E C10E C9E 120.1(8) . . ?
N2E C10E H10E 120.0 . . ?
C9E C10E H10E 119.9 . . ?
N1E C11E C4E 121.2(6) . . ?
N1E C11E C12E 118.7(5) . . ?
C4E C11E C12E 120.1(6) . . ?
N2E C12E C7E 122.8(6) . . ?
N2E C12E C11E 118.8(5) . . ?
C7E C12E C11E 118.4(5) . . ?
C10E N2E C12E 117.5(6) . . ?
C1S O1S H1S 109.5 . . ?
O1S C1S C2S 102.6(7) . . ?
O1S C1S H1SA 111.3 . . ?
C2S C1S H1SA 111.3 . . ?
O1S C1S H1SB 111.2 . . ?
C2S C1S H1SB 111.2 . . ?
H1SA C1S H1SB 109.1 . . ?
H1SC C1S' H1SD 110.4 . . ?
C3S O2S H6OA 90.4 . . ?
C3S O2S H6OB 36.4 . . ?
H6OA O2S H6OB 89.6 . . ?
C3S O2S H2S 109.5 . . ?
H6OA O2S H2S 153.9 . . ?
H6OB O2S H2S 96.6 . . ?
O2S C3S C4S 94.4(15) . . ?
O2S C3S H6OB 42.8 . . ?
C4S C3S H6OB 51.8 . . ?
O2S C3S H3SA 112.9 . . ?
C4S C3S H3SA 112.8 . . ?
H6OB C3S H3SA 122.1 . . ?
O2S C3S H3SB 112.9 . . ?
C4S C3S H3SB 112.8 . . ?
H6OB C3S H3SB 127.4 . . ?
H3SA C3S H3SB 110.3 . . ?
C3S C4S H6OB 36.6 . . ?
C3S C4S H4SA 109.5 . . ?
C3S C4S H4SB 109.4 . . ?
H4SA C4S H4SB 109.5 . . ?
C3S C4S H4SC 109.5 . . ?
H4SA C4S H4SC 109.5 . . ?
H4SB C4S H4SC 109.5 . . ?
C3S' O2S' H6OA 84.9 . . ?
C3S' O2S' H6OB 18.7 . . ?
H6OA O2S' H6OB 81.3 . . ?
C3S' O2S' H2S' 109.5 . . ?
H6OA O2S' H2S' 46.3 . . ?
H6OB O2S' H2S' 94.4 . . ?
C4S' C3S' O2S' 102.4(9) . . ?
C4S' C3S' H6OB 65.3 . . ?
O2S' C3S' H6OB 39.7 . . ?
C4S' C3S' H3S1 111.3 . . ?
O2S' C3S' H3S1 111.3 . . ?
H6OB C3S' H3S1 137.1 . . ?
C4S' C3S' H3S2 111.3 . . ?
O2S' C3S' H3S2 111.3 . . ?
H6OB C3S' H3S2 111.4 . . ?
H3S1 C3S' H3S2 109.2 . . ?
C3S' C4S' H6OB 23.0 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Nb1 C1 2.284(6) . ?
Nb1 Cl1 2.4523(18) . ?
Nb1 Cl3 2.4609(16) . ?
Nb1 Cl2 2.4669(13) . ?
Nb1 Cl4 2.4669(14) . ?
Nb1 Nb2 2.9307(7) . ?
Nb1 Nb5 2.9329(8) . ?
Nb1 Nb3 2.9333(7) . ?
Nb1 Nb6 2.9354(6) . ?
Nb2 C2 2.277(8) . ?
Nb2 Cl1 2.4563(17) . ?
Nb2 Cl8 2.4649(14) . ?
Nb2 Cl11 2.4654(16) . ?
Nb2 Cl5 2.4678(14) . ?
Nb2 Nb6 2.9235(7) . ?
Nb2 Nb4 2.9283(8) . ?
Nb2 Nb3 2.9305(7) . ?
Nb3 C3 2.286(6) . ?
Nb3 Cl6 2.4613(16) . ?
Nb3 Cl2 2.4655(15) . ?
Nb3 Cl9 2.4659(15) . ?
Nb3 Cl5 2.4666(17) . ?
Nb3 Nb5 2.9300(7) . ?
Nb3 Nb4 2.9341(6) . ?
Nb4 C4 2.289(7) . ?
Nb4 Cl12 2.4568(17) . ?
Nb4 Cl10 2.4584(13) . ?
Nb4 Cl9 2.4632(14) . ?
Nb4 Cl11 2.4639(16) . ?
Nb4 Nb6 2.9301(7) . ?
Nb4 Nb5 2.9312(7) . ?
Nb5 C5 2.298(6) . ?
Nb5 Cl12 2.4612(17) . ?
Nb5 Cl6 2.4651(14) . ?
Nb5 Cl3 2.4686(16) . ?
Nb5 Cl7 2.4738(14) . ?
Nb5 Nb6 2.9305(7) . ?
Nb6 C6 2.291(6) . ?
Nb6 Cl7 2.4644(16) . ?
Nb6 Cl4 2.4645(15) . ?
Nb6 Cl8 2.4668(16) . ?
Nb6 Cl10 2.4684(14) . ?
C1 N1 1.151(8) . ?
C2 N2 1.148(10) . ?
C3 N3 1.142(7) . ?
N3 Ca1 2.545(5) . ?
C4 N4 1.129(9) . ?
C5 N5 1.109(9) . ?
C6 N6 1.149(7) . ?
N6 Ca2 2.528(5) . ?
Ca1 O2 2.419(5) . ?
Ca1 O3 2.453(5) . ?
Ca1 O1 2.498(5) . ?
Ca1 N1A 2.582(5) . ?
Ca1 N2A 2.604(5) . ?
Ca1 N2B 2.643(6) . ?
Ca1 N1B 2.644(5) . ?
Ca1 H1OA 2.7564 . ?
Ca1 H2OB 2.7279 . ?
Ca1 H3OA 2.7570 . ?
Ca1 H3OB 2.7447 . ?
Ca2 O5 2.439(5) . ?
Ca2 O4 2.474(5) . ?
Ca2 N1C 2.539(5) . ?
Ca2 N2C 2.581(6) . ?
Ca2 N2D 2.593(6) . ?
Ca2 N1D 2.597(6) . ?
Ca2 O6 2.61(2) . ?
Ca2 H4OB 2.7075 . ?
Ca2 H5OA 2.6911 . ?
O1 H1OA 0.8500 . ?
O1 H1OB 0.8500 . ?
O2 H2OA 0.8498 . ?
O2 H2OB 0.8500 . ?
O3 H3OA 0.8500 . ?
O3 H3OB 0.8500 . ?
O4 H4OA 0.8500 . ?
O4 H4OB 0.8501 . ?
O5 H5OA 0.8500 . ?
O5 H5OB 0.8501 . ?
O6 H6OA 0.8498 . ?
O6 H6OB 0.8500 . ?
N1A C1A 1.321(7) . ?
N1A C11A 1.363(7) . ?
C1A C2A 1.381(8) . ?
C1A H1A 0.9300 . ?
C2A C3A 1.361(9) . ?
C2A H2A 0.9300 . ?
C3A C4A 1.369(8) . ?
C3A H3A 0.9300 . ?
C4A C5A 1.402(9) . ?
C4A C11A 1.417(7) . ?
C5A C6A 1.356(10) . ?
C5A H5A 0.9300 . ?
C6A C7A 1.426(9) . ?
C6A H6A 0.9300 . ?
C7A C8A 1.379(9) . ?
C7A C12A 1.394(8) . ?
C8A C9A 1.365(9) . ?
C8A H8A 0.9300 . ?
C9A C10A 1.427(8) . ?
C9A H9A 0.9300 . ?
C10A N2A 1.328(7) . ?
C10A H10A 0.9300 . ?
C11A C12A 1.451(7) . ?
C12A N2A 1.357(7) . ?
N1B C1B 1.322(8) . ?
N1B C11B 1.354(8) . ?
C1B C2B 1.395(8) . ?
C1B H1B 0.9300 . ?
C2B C3B 1.332(10) . ?
C2B H2B 0.9300 . ?
C3B C4B 1.383(10) . ?
C3B H3B 0.9300 . ?
C4B C11B 1.411(8) . ?
C4B C5B 1.424(10) . ?
C5B C6B 1.362(11) . ?
C5B H5B 0.9300 . ?
C6B C7B 1.400(10) . ?
C6B H6B 0.9300 . ?
C7B C8B 1.402(10) . ?
C7B C12B 1.427(8) . ?
C8B C9B 1.336(10) . ?
C8B H8B 0.9300 . ?
C9B C10B 1.406(9) . ?
C9B H9B 0.9300 . ?
C10B N2B 1.298(8) . ?
C10B H10B 0.9300 . ?
C11B C12B 1.436(8) . ?
C12B N2B 1.354(8) . ?
N1C C1C 1.318(7) . ?
N1C C11C 1.362(7) . ?
C1C C2C 1.399(9) . ?
C1C H1C 0.9300 . ?
C2C C3C 1.356(10) . ?
C2C H2C 0.9300 . ?
C3C C4C 1.398(10) . ?
C3C H3C 0.9300 . ?
C4C C5C 1.423(10) . ?
C4C C11C 1.432(8) . ?
C5C C6C 1.332(10) . ?
C5C H5C 0.9300 . ?
C6C C7C 1.425(9) . ?
C6C H6C 0.9300 . ?
C7C C8C 1.399(9) . ?
C7C C12C 1.412(7) . ?
C8C C9C 1.354(9) . ?
C8C H8C 0.9300 . ?
C9C C10C 1.408(8) . ?
C9C H9C 0.9300 . ?
C10C N2C 1.315(7) . ?
C10C H10C 0.9300 . ?
C11C C12C 1.423(8) . ?
C12C N2C 1.360(7) . ?
N1D C1D 1.330(8) . ?
N1D C11D 1.367(8) . ?
C1D C2D 1.393(9) . ?
C1D H1D 0.9300 . ?
C2D C3D 1.341(11) . ?
C2D H2D 0.9300 . ?
C3D C4D 1.396(11) . ?
C3D H3D 0.9300 . ?
C4D C11D 1.414(8) . ?
C4D C5D 1.426(10) . ?
C5D C6D 1.337(12) . ?
C5D H5D 0.9300 . ?
C6D C7D 1.417(10) . ?
C6D H6D 0.9300 . ?
C7D C8D 1.365(11) . ?
C7D C12D 1.395(8) . ?
C8D C9D 1.387(11) . ?
C8D H8D 0.9300 . ?
C9D C10D 1.406(9) . ?
C9D H9D 0.9300 . ?
C10D N2D 1.336(8) . ?
C10D H10D 0.9300 . ?
C11D C12D 1.443(9) . ?
C12D N2D 1.362(8) . ?
N1E C1E 1.319(8) . ?
N1E C11E 1.379(7) . ?
C1E C2E 1.396(10) . ?
C1E H1E 0.9300 . ?
C2E C3E 1.370(10) . ?
C2E H2E 0.9300 . ?
C3E C4E 1.369(10) . ?
C3E H3E 0.9300 . ?
C4E C11E 1.419(8) . ?
C4E C5E 1.426(9) . ?
C5E C6E 1.338(10) . ?
C5E H5E 0.9300 . ?
C6E C7E 1.425(9) . ?
C6E H6E 0.9300 . ?
C7E C8E 1.370(9) . ?
C7E C12E 1.412(7) . ?
C8E C9E 1.348(11) . ?
C8E H8E 0.9300 . ?
C9E C10E 1.391(10) . ?
C9E H9E 0.9300 . ?
C10E N2E 1.322(8) . ?
C10E H10E 0.9300 . ?
C11E C12E 1.439(8) . ?
C12E N2E 1.361(7) . ?
O1S C1S 1.476(10) . ?
O1S H1S 0.8200 . ?
C1S C2S 1.497(11) . ?
C1S H1SA 0.9700 . ?
C1S H1SB 0.9700 . ?
C2S H2SA 0.9600 . ?
C2S H2SB 0.9600 . ?
C2S H2SC 0.9600 . ?
C1S' H1SC 0.9700 . ?
C1S' H1SD 0.9700 . ?
O2S C3S 1.525(15) . ?
O2S H6OA 0.8310 . ?
O2S H6OB 1.0546 . ?
O2S H2S 0.8200 . ?
C3S C4S 1.543(15) . ?
C3S H6OB 0.9206 . ?
C3S H3SA 0.9700 . ?
C3S H3SB 0.9700 . ?
C4S H6OB 1.2127 . ?
C4S H4SA 0.9600 . ?
C4S H4SB 0.9600 . ?
C4S H4SC 0.9600 . ?
O2S' C3S' 1.610(8) . ?
O2S' H6OA 0.7871 . ?
O2S' H6OB 1.2073 . ?
O2S' H2S' 0.8200 . ?
C3S' C4S' 1.548(8) . ?
C3S' H6OB 0.6062 . ?
C3S' H3S1 0.9700 . ?
C3S' H3S2 0.9699 . ?
C4S' H6OB 1.4065 . ?
C4S' H4S1 0.9600 . ?
C4S' H4S2 0.9600 . ?
C4S' H4S3 0.9600 . ?
