# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_12050
_audit_creation_date             12-09-19
_audit_creation_method           CRYSTALS_ver_14.40

_oxford_structure_analysis_title 'mo_12050_0ma in Pbcn'
_chemical_name_systematic        ?
_chemical_melting_point          ?
_cell_length_a                   24.1726(15)
_cell_length_b                   13.1471(8)
_cell_length_c                   21.9126(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6963.8(7)

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c n '
_symmetry_space_group_name_Hall  ?
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x+1/2,y+1/2,z
x+1/2,-y+1/2,-z
x,-y,z+1/2
-x,y,-z+1/2
-x+1/2,-y+1/2,z+1/2
x+1/2,y+1/2,-z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Nb -2.0727 0.6215 17.6142 1.1887 12.0144 11.7660 4.0418 0.2048 3.5335 69.7957
3.7559 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            4

# Given Formula = C86 H84 Cl1 Nb1 O2 
# Dc =      1.22 Fooo =   2696.00 Mu =      2.59 M =    638.99
# Found Formula = C86 H84 Cl1 Nb1 O2 
# Dc =      1.22 FOOO =   2696.00 Mu =      2.59 M =    638.98

_chemical_formula_sum            'C86 H84 Cl1 Nb1 O2'
_chemical_formula_moiety         'C86 H84 Cl1 Nb1 O2'
_chemical_compound_source        ?
_chemical_formula_weight         1277.97


_cell_measurement_reflns_used    0
_cell_measurement_theta_min      0
_cell_measurement_theta_max      0
_cell_measurement_temperature    150

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_min          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_max          0.300

_exptl_crystal_density_diffrn    1.219
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             2696
_exptl_absorpt_coefficient_mu    0.259

# Sheldrick geometric approximatio 0.95 0.95 
# No experimental values of Tmin/max available 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  0.95
_exptl_absorpt_correction_T_max  0.95
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       'φ & ω scans'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      150
_diffrn_reflns_number            87841
_reflns_number_total             6187
_diffrn_reflns_av_R_equivalents  0.055
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 6187 
# Theoretical number of reflections is about 12403 


_diffrn_reflns_theta_min         1.685
_diffrn_reflns_theta_max         25.099
_diffrn_measured_fraction_theta_max 0.998

_diffrn_reflns_theta_full        25.099
_diffrn_measured_fraction_theta_full 0.998


_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_reflns_limit_h_min              0
_reflns_limit_h_max              28
_reflns_limit_k_min              0
_reflns_limit_k_max              15
_reflns_limit_l_min              0
_reflns_limit_l_max              26

_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00

_atom_sites_solution_primary     Other #heavy,direct,difmap,geom
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.89
_refine_diff_density_max         0.69


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>0.0\s(I)
_refine_ls_number_reflns         6157
_refine_ls_number_restraints     0
_refine_ls_number_parameters     407
_oxford_refine_ls_R_factor_ref   0.0607
_refine_ls_wR_factor_ref         0.1242
_refine_ls_goodness_of_fit_ref   1.0335
_refine_ls_shift/su_max          0.0002894
_refine_ls_shift/su_mean         0.0000258


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        6158
_refine_ls_R_factor_all          0.0607
_refine_ls_wR_factor_all         0.1242

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                4798
_refine_ls_R_factor_gt           0.0462
_refine_ls_wR_factor_gt          0.1151

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.01P)² +32.75P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Nb1 Nb 0.5000 0.39794(3) 0.7500 0.0181 1.0000 Uani S T . . . .
Cl1 Cl 0.5000 0.21860(10) 0.7500 0.0378 1.0000 Uani S T . . . .
O1 O 0.55344(9) 0.40246(18) 0.68677(10) 0.0184 1.0000 Uani . . . . . .
C1 C 0.58865(13) 0.3989(3) 0.63754(14) 0.0168 1.0000 Uani . . . . . .
C2 C 0.59024(14) 0.4798(3) 0.59610(16) 0.0183 1.0000 Uani . . . . . .
C3 C 0.62216(14) 0.4686(3) 0.54377(16) 0.0204 1.0000 Uani . . . . . .
C4 C 0.65349(14) 0.3813(3) 0.53200(15) 0.0198 1.0000 Uani . . . . . .
C5 C 0.65391(14) 0.3066(3) 0.57653(16) 0.0207 1.0000 Uani . . . . . .
C6 C 0.62296(13) 0.3136(3) 0.62973(15) 0.0172 1.0000 Uani . . . . . .
C7 C 0.55981(14) 0.5789(3) 0.60968(15) 0.0181 1.0000 Uani . . . . . .
C8 C 0.58404(15) 0.6347(3) 0.66487(16) 0.0200 1.0000 Uani . . . . . .
C9 C 0.63595(15) 0.6145(3) 0.68838(17) 0.0265 1.0000 Uani . . . . . .
C10 C 0.65678(17) 0.6720(3) 0.73655(16) 0.0313 1.0000 Uani . . . . . .
C11 C 0.62617(18) 0.7502(3) 0.76091(19) 0.0349 1.0000 Uani . . . . . .
C12 C 0.57441(18) 0.7709(3) 0.73721(17) 0.0326 1.0000 Uani . . . . . .
C13 C 0.55339(16) 0.7141(3) 0.68955(17) 0.0277 1.0000 Uani . . . . . .
C14 C 0.55731(15) 0.6491(3) 0.55425(16) 0.0207 1.0000 Uani . . . . . .
C15 C 0.51231(16) 0.6469(3) 0.51530(18) 0.0311 1.0000 Uani . . . . . .
C16 C 0.51015(19) 0.7099(3) 0.4644(2) 0.0410 1.0000 Uani . . . . . .
C17 C 0.55307(19) 0.7762(3) 0.45207(19) 0.0373 1.0000 Uani . . . . . .
C18 C 0.59837(18) 0.7788(3) 0.49043(18) 0.0321 1.0000 Uani . . . . . .
C19 C 0.60026(16) 0.7165(3) 0.54138(17) 0.0246 1.0000 Uani . . . . . .
C20 C 0.62878(14) 0.2360(3) 0.68068(15) 0.0186 1.0000 Uani . . . . . .
C21 C 0.64907(15) 0.1326(3) 0.65845(16) 0.0215 1.0000 Uani . . . . . .
C22 C 0.61078(17) 0.0581(3) 0.64420(19) 0.0326 1.0000 Uani . . . . . .
C23 C 0.62727(19) -0.0364(3) 0.6223(2) 0.0395 1.0000 Uani . . . . . .
C24 C 0.68246(18) -0.0552(3) 0.6129(2) 0.0369 1.0000 Uani . . . . . .
C25 C 0.72142(17) 0.0184(3) 0.62536(19) 0.0328 1.0000 Uani . . . . . .
C26 C 0.70488(15) 0.1116(3) 0.64941(18) 0.0279 1.0000 Uani . . . . . .
C27 C 0.66364(15) 0.2788(3) 0.73256(15) 0.0198 1.0000 Uani . . . . . .
C28 C 0.70849(16) 0.3420(3) 0.72181(18) 0.0290 1.0000 Uani . . . . . .
C29 C 0.74016(18) 0.3800(3) 0.76917(18) 0.0352 1.0000 Uani . . . . . .
C30 C 0.72727(19) 0.3549(3) 0.8288(2) 0.0402 1.0000 Uani . . . . . .
C31 C 0.68246(19) 0.2933(4) 0.84028(19) 0.0447 1.0000 Uani . . . . . .
C32 C 0.65098(17) 0.2550(3) 0.79274(17) 0.0323 1.0000 Uani . . . . . .
C33 C 0.68528(16) 0.3715(3) 0.47175(17) 0.0287 1.0000 Uani . . . . . .
C34 C 0.7214(2) 0.4657(4) 0.4619(2) 0.0533 1.0000 Uani . . . . . .
C35 C 0.6444(2) 0.3611(5) 0.41975(19) 0.0629 1.0000 Uani . . . . . .
C36 C 0.7233(2) 0.2792(4) 0.4719(2) 0.0543 1.0000 Uani . . . . . .
C37 C 0.55683(15) 0.4804(3) 0.80578(16) 0.0260 1.0000 Uani . . . . . .
C38 C 0.5753(2) 0.0775(4) 0.4596(3) 0.0631 1.0000 Uani . . . . . .
C39 C 0.5310(2) 0.0841(4) 0.4207(3) 0.0565 1.0000 Uani . . . . . .
C40 C 0.53514(19) 0.0496(4) 0.3619(3) 0.0486 1.0000 Uani . . . . . .
C41 C 0.5841(2) 0.0081(4) 0.3414(3) 0.0518 1.0000 Uani . . . . . .
C42 C 0.6290(2) 0.0012(4) 0.3798(3) 0.0589 1.0000 Uani . . . . . .
C43 C 0.6244(2) 0.0363(4) 0.4384(3) 0.0614 1.0000 Uani . . . . . .
H31 H 0.6230 0.5227 0.5151 0.0228 1.0000 Uiso R . . . . .
H51 H 0.6759 0.2477 0.5702 0.0241 1.0000 Uiso R . . . . .
H71 H 0.5228 0.5614 0.6197 0.0202 1.0000 Uiso R . . . . .
H91 H 0.6577 0.5616 0.6713 0.0322 1.0000 Uiso R . . . . .
H101 H 0.6922 0.6569 0.7529 0.0372 1.0000 Uiso R . . . . .
H111 H 0.6406 0.7896 0.7936 0.0390 1.0000 Uiso R . . . . .
H121 H 0.5530 0.8243 0.7545 0.0403 1.0000 Uiso R . . . . .
H131 H 0.5179 0.7296 0.6735 0.0321 1.0000 Uiso R . . . . .
H151 H 0.4826 0.6015 0.5233 0.0376 1.0000 Uiso R . . . . .
H161 H 0.4789 0.7078 0.4382 0.0446 1.0000 Uiso R . . . . .
H171 H 0.5519 0.8186 0.4170 0.0424 1.0000 Uiso R . . . . .
H181 H 0.6280 0.8244 0.4827 0.0377 1.0000 Uiso R . . . . .
H191 H 0.6316 0.7183 0.5676 0.0294 1.0000 Uiso R . . . . .
H201 H 0.5928 0.2255 0.6970 0.0212 1.0000 Uiso R . . . . .
H221 H 0.5725 0.0718 0.6498 0.0370 1.0000 Uiso R . . . . .
H231 H 0.6004 -0.0870 0.6134 0.0451 1.0000 Uiso R . . . . .
H241 H 0.6940 -0.1200 0.5984 0.0422 1.0000 Uiso R . . . . .
H251 H 0.7594 0.0057 0.6172 0.0380 1.0000 Uiso R . . . . .
H261 H 0.7318 0.1615 0.6594 0.0312 1.0000 Uiso R . . . . .
H281 H 0.7175 0.3593 0.6809 0.0328 1.0000 Uiso R . . . . .
H291 H 0.7707 0.4230 0.7606 0.0393 1.0000 Uiso R . . . . .
H301 H 0.7489 0.3805 0.8616 0.0483 1.0000 Uiso R . . . . .
H311 H 0.6731 0.2764 0.8811 0.0530 1.0000 Uiso R . . . . .
H321 H 0.6203 0.2120 0.8011 0.0397 1.0000 Uiso R . . . . .
H341 H 0.7410 0.4586 0.4246 0.0612 1.0000 Uiso R . . . . .
H342 H 0.7469 0.4722 0.4946 0.0612 1.0000 Uiso R . . . . .
H343 H 0.6987 0.5246 0.4602 0.0612 1.0000 Uiso R . . . . .
H351 H 0.6635 0.3551 0.3820 0.0731 1.0000 Uiso R . . . . .
H352 H 0.6221 0.4206 0.4192 0.0731 1.0000 Uiso R . . . . .
H353 H 0.6217 0.3031 0.4258 0.0731 1.0000 Uiso R . . . . .
H361 H 0.7424 0.2759 0.4340 0.0632 1.0000 Uiso R . . . . .
H362 H 0.7493 0.2848 0.5042 0.0632 1.0000 Uiso R . . . . .
H363 H 0.7020 0.2191 0.4772 0.0632 1.0000 Uiso R . . . . .
H381 H 0.5719 0.0982 0.5010 0.0802 1.0000 Uiso R . . . . .
H391 H 0.4977 0.1156 0.4337 0.0687 1.0000 Uiso R . . . . .
H401 H 0.5041 0.0523 0.3354 0.0603 1.0000 Uiso R . . . . .
H411 H 0.5869 -0.0150 0.3005 0.0589 1.0000 Uiso R . . . . .
H421 H 0.6625 -0.0284 0.3659 0.0671 1.0000 Uiso R . . . . .
H431 H 0.6557 0.0340 0.4646 0.0774 1.0000 Uiso R . . . . .
H371 H 0.5408 0.4913 0.8448 0.0329 1.0000 Uiso R . . . . .
H372 H 0.5901 0.4425 0.8102 0.0329 1.0000 Uiso R . . . . .
H373 H 0.5648 0.5441 0.7873 0.0329 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.064128(12)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Nb1 . C37 6_656 2.135(4) yes
Nb1 . O1 6_656 1.895(2) yes
Nb1 . Cl1 . 2.3578(13) yes
Nb1 . O1 . 1.895(2) yes
Nb1 . C37 . 2.135(4) yes
O1 . C1 . 1.375(4) yes
C1 . C2 . 1.400(5) yes
C1 . C6 . 1.405(5) yes
C2 . C3 . 1.390(5) yes
C2 . C7 . 1.525(5) yes
C3 . C4 . 1.400(5) yes
C3 . H31 . 0.950 no
C4 . C5 . 1.384(5) yes
C4 . C33 . 1.533(5) yes
C5 . C6 . 1.388(5) yes
C5 . H51 . 0.950 no
C6 . C20 . 1.519(5) yes
C7 . C8 . 1.531(5) yes
C7 . C14 . 1.527(5) yes
C7 . H71 . 0.950 no
C8 . C9 . 1.382(5) yes
C8 . C13 . 1.390(5) yes
C9 . C10 . 1.392(5) yes
C9 . H91 . 0.950 no
C10 . C11 . 1.375(6) yes
C10 . H101 . 0.950 no
C11 . C12 . 1.382(6) yes
C11 . H111 . 0.950 no
C12 . C13 . 1.381(5) yes
C12 . H121 . 0.950 no
C13 . H131 . 0.950 no
C14 . C15 . 1.383(5) yes
C14 . C19 . 1.394(5) yes
C15 . C16 . 1.390(6) yes
C15 . H151 . 0.950 no
C16 . C17 . 1.382(6) yes
C16 . H161 . 0.950 no
C17 . C18 . 1.381(6) yes
C17 . H171 . 0.950 no
C18 . C19 . 1.385(5) yes
C18 . H181 . 0.950 no
C19 . H191 . 0.950 no
C20 . C21 . 1.525(5) yes
C20 . C27 . 1.523(5) yes
C20 . H201 . 0.950 no
C21 . C22 . 1.383(5) yes
C21 . C26 . 1.391(5) yes
C22 . C23 . 1.390(6) yes
C22 . H221 . 0.950 no
C23 . C24 . 1.373(6) yes
C23 . H231 . 0.950 no
C24 . C25 . 1.378(6) yes
C24 . H241 . 0.950 no
C25 . C26 . 1.392(5) yes
C25 . H251 . 0.950 no
C26 . H261 . 0.950 no
C27 . C28 . 1.386(5) yes
C27 . C32 . 1.390(5) yes
C28 . C29 . 1.383(5) yes
C28 . H281 . 0.950 no
C29 . C30 . 1.382(6) yes
C29 . H291 . 0.950 no
C30 . C31 . 1.376(6) yes
C30 . H301 . 0.950 no
C31 . C32 . 1.385(6) yes
C31 . H311 . 0.950 no
C32 . H321 . 0.950 no
C33 . C34 . 1.531(6) yes
C33 . C35 . 1.514(6) yes
C33 . C36 . 1.523(6) yes
C34 . H341 . 0.950 no
C34 . H342 . 0.950 no
C34 . H343 . 0.950 no
C35 . H351 . 0.950 no
C35 . H352 . 0.950 no
C35 . H353 . 0.950 no
C36 . H361 . 0.950 no
C36 . H362 . 0.950 no
C36 . H363 . 0.950 no
C37 . H371 . 0.950 no
C37 . H372 . 0.950 no
C37 . H373 . 0.950 no
C38 . C39 . 1.372(7) yes
C38 . C43 . 1.384(8) yes
C38 . H381 . 0.950 no
C39 . C40 . 1.369(7) yes
C39 . H391 . 0.950 no
C40 . C41 . 1.378(7) yes
C40 . H401 . 0.950 no
C41 . C42 . 1.375(7) yes
C41 . H411 . 0.950 no
C42 . C43 . 1.369(8) yes
C42 . H421 . 0.950 no
C43 . H431 . 0.950 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C37 6_656 Nb1 . O1 6_656 87.94(12) yes
C37 6_656 Nb1 . Cl1 . 120.53(11) yes
O1 6_656 Nb1 . Cl1 . 91.80(7) yes
C37 6_656 Nb1 . O1 . 90.24(12) yes
O1 6_656 Nb1 . O1 . 176.41(14) yes
Cl1 . Nb1 . O1 . 91.80(7) yes
C37 6_656 Nb1 . C37 . 118.9(2) yes
O1 6_656 Nb1 . C37 . 90.24(12) yes
Cl1 . Nb1 . C37 . 120.53(11) yes
O1 . Nb1 . C37 . 87.94(12) yes
Nb1 . O1 . C1 . 174.0(2) yes
O1 . C1 . C2 . 120.0(3) yes
O1 . C1 . C6 . 119.2(3) yes
C2 . C1 . C6 . 120.8(3) yes
C1 . C2 . C3 . 118.0(3) yes
C1 . C2 . C7 . 120.6(3) yes
C3 . C2 . C7 . 121.3(3) yes
C2 . C3 . C4 . 122.6(3) yes
C2 . C3 . H31 . 118.7 no
C4 . C3 . H31 . 118.7 no
C3 . C4 . C5 . 117.1(3) yes
C3 . C4 . C33 . 119.9(3) yes
C5 . C4 . C33 . 122.9(3) yes
C4 . C5 . C6 . 122.8(3) yes
C4 . C5 . H51 . 118.6 no
C6 . C5 . H51 . 118.6 no
C1 . C6 . C5 . 118.2(3) yes
C1 . C6 . C20 . 120.1(3) yes
C5 . C6 . C20 . 121.5(3) yes
C2 . C7 . C8 . 112.3(3) yes
C2 . C7 . C14 . 112.4(3) yes
C8 . C7 . C14 . 110.7(3) yes
C2 . C7 . H71 . 107.0 no
C8 . C7 . H71 . 107.1 no
C14 . C7 . H71 . 107.1 no
C7 . C8 . C9 . 123.3(3) yes
C7 . C8 . C13 . 117.6(3) yes
C9 . C8 . C13 . 118.9(3) yes
C8 . C9 . C10 . 120.4(4) yes
C8 . C9 . H91 . 119.8 no
C10 . C9 . H91 . 119.8 no
C9 . C10 . C11 . 120.4(4) yes
C9 . C10 . H101 . 119.9 no
C11 . C10 . H101 . 119.7 no
C10 . C11 . C12 . 119.3(4) yes
C10 . C11 . H111 . 120.2 no
C12 . C11 . H111 . 120.6 no
C11 . C12 . C13 . 120.7(4) yes
C11 . C12 . H121 . 119.3 no
C13 . C12 . H121 . 120.0 no
C8 . C13 . C12 . 120.3(4) yes
C8 . C13 . H131 . 119.9 no
C12 . C13 . H131 . 119.8 no
C7 . C14 . C15 . 120.6(3) yes
C7 . C14 . C19 . 121.0(3) yes
C15 . C14 . C19 . 118.3(3) yes
C14 . C15 . C16 . 120.8(4) yes
C14 . C15 . H151 . 119.6 no
C16 . C15 . H151 . 119.7 no
C15 . C16 . C17 . 120.3(4) yes
C15 . C16 . H161 . 119.8 no
C17 . C16 . H161 . 119.8 no
C16 . C17 . C18 . 119.4(4) yes
C16 . C17 . H171 . 120.4 no
C18 . C17 . H171 . 120.2 no
C17 . C18 . C19 . 120.2(4) yes
C17 . C18 . H181 . 120.4 no
C19 . C18 . H181 . 119.5 no
C14 . C19 . C18 . 120.9(4) yes
C14 . C19 . H191 . 119.2 no
C18 . C19 . H191 . 119.9 no
C6 . C20 . C21 . 113.2(3) yes
C6 . C20 . C27 . 110.6(3) yes
C21 . C20 . C27 . 113.0(3) yes
C6 . C20 . H201 . 106.8 no
C21 . C20 . H201 . 106.6 no
C27 . C20 . H201 . 106.2 no
C20 . C21 . C22 . 119.2(3) yes
C20 . C21 . C26 . 122.3(3) yes
C22 . C21 . C26 . 118.4(3) yes
C21 . C22 . C23 . 121.2(4) yes
C21 . C22 . H221 . 119.2 no
C23 . C22 . H221 . 119.6 no
C22 . C23 . C24 . 119.5(4) yes
C22 . C23 . H231 . 120.1 no
C24 . C23 . H231 . 120.4 no
C23 . C24 . C25 . 120.5(4) yes
C23 . C24 . H241 . 119.8 no
C25 . C24 . H241 . 119.7 no
C24 . C25 . C26 . 119.8(4) yes
C24 . C25 . H251 . 119.9 no
C26 . C25 . H251 . 120.2 no
C25 . C26 . C21 . 120.5(4) yes
C25 . C26 . H261 . 119.8 no
C21 . C26 . H261 . 119.7 no
C20 . C27 . C28 . 121.8(3) yes
C20 . C27 . C32 . 120.2(3) yes
C28 . C27 . C32 . 118.0(3) yes
C27 . C28 . C29 . 121.4(4) yes
C27 . C28 . H281 . 118.8 no
C29 . C28 . H281 . 119.7 no
C28 . C29 . C30 . 119.9(4) yes
C28 . C29 . H291 . 119.9 no
C30 . C29 . H291 . 120.2 no
C29 . C30 . C31 . 119.4(4) yes
C29 . C30 . H301 . 120.4 no
C31 . C30 . H301 . 120.2 no
C30 . C31 . C32 . 120.6(4) yes
C30 . C31 . H311 . 119.9 no
C32 . C31 . H311 . 119.5 no
C27 . C32 . C31 . 120.7(4) yes
C27 . C32 . H321 . 119.3 no
C31 . C32 . H321 . 120.0 no
C4 . C33 . C34 . 109.8(3) yes
C4 . C33 . C35 . 109.2(3) yes
C34 . C33 . C35 . 109.8(4) yes
C4 . C33 . C36 . 111.6(3) yes
C34 . C33 . C36 . 107.5(4) yes
C35 . C33 . C36 . 108.9(4) yes
C33 . C34 . H341 . 109.0 no
C33 . C34 . H342 . 109.7 no
H341 . C34 . H342 . 109.5 no
C33 . C34 . H343 . 109.7 no
H341 . C34 . H343 . 109.5 no
H342 . C34 . H343 . 109.5 no
C33 . C35 . H351 . 110.3 no
C33 . C35 . H352 . 107.9 no
H351 . C35 . H352 . 109.5 no
C33 . C35 . H353 . 110.2 no
H351 . C35 . H353 . 109.5 no
H352 . C35 . H353 . 109.5 no
C33 . C36 . H361 . 109.1 no
C33 . C36 . H362 . 109.8 no
H361 . C36 . H362 . 109.5 no
C33 . C36 . H363 . 109.5 no
H361 . C36 . H363 . 109.5 no
H362 . C36 . H363 . 109.5 no
Nb1 . C37 . H371 . 109.2 no
Nb1 . C37 . H372 . 109.6 no
H371 . C37 . H372 . 109.5 no
Nb1 . C37 . H373 . 109.6 no
H371 . C37 . H373 . 109.5 no
H372 . C37 . H373 . 109.5 no
C39 . C38 . C43 . 119.0(6) yes
C39 . C38 . H381 . 120.5 no
C43 . C38 . H381 . 120.4 no
C38 . C39 . C40 . 120.5(5) yes
C38 . C39 . H391 . 120.2 no
C40 . C39 . H391 . 119.3 no
C39 . C40 . C41 . 120.0(5) yes
C39 . C40 . H401 . 120.3 no
C41 . C40 . H401 . 119.7 no
C40 . C41 . C42 . 120.3(6) yes
C40 . C41 . H411 . 119.7 no
C42 . C41 . H411 . 120.1 no
C41 . C42 . C43 . 119.2(5) yes
C41 . C42 . H421 . 120.3 no
C43 . C42 . H421 . 120.5 no
C38 . C43 . C42 . 121.0(5) yes
C38 . C43 . H431 . 119.6 no
C42 . C43 . H431 . 119.4 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
O1 C1 C2 C3 -173.5(3) . . . . no
O1 C1 C2 C7 9.2(5) . . . . no
C6 C1 C2 C3 6.8(5) . . . . no
C6 C1 C2 C7 -170.5(3) . . . . no
O1 C1 C6 C5 173.4(3) . . . . no
O1 C1 C6 C20 -11.1(5) . . . . no
C2 C1 C6 C5 -6.9(5) . . . . no
C2 C1 C6 C20 168.6(3) . . . . no
C1 C2 C3 C4 -1.7(5) . . . . no
C7 C2 C3 C4 175.6(3) . . . . no
C1 C2 C7 C8 65.5(4) . . . . no
C1 C2 C7 C14 -169.0(3) . . . . no
C3 C2 C7 C8 -111.8(4) . . . . no
C3 C2 C7 C14 13.8(5) . . . . no
C2 C3 C4 C5 -3.2(5) . . . . no
C2 C3 C4 C33 176.7(3) . . . . no
C3 C4 C5 C6 3.0(5) . . . . no
C33 C4 C5 C6 -176.8(3) . . . . no
C3 C4 C33 C34 52.3(5) . . . . no
C3 C4 C33 C35 -68.2(5) . . . . no
C3 C4 C33 C36 171.4(3) . . . . no
C5 C4 C33 C34 -127.9(4) . . . . no
C5 C4 C33 C35 111.7(4) . . . . no
C5 C4 C33 C36 -8.8(5) . . . . no
C4 C5 C6 C1 1.9(5) . . . . no
C4 C5 C6 C20 -173.5(3) . . . . no
C1 C6 C20 C21 159.0(3) . . . . no
C1 C6 C20 C27 -73.1(4) . . . . no
C5 C6 C20 C21 -25.6(5) . . . . no
C5 C6 C20 C27 102.3(4) . . . . no
C2 C7 C8 C9 17.5(5) . . . . no
C2 C7 C8 C13 -167.0(3) . . . . no
C14 C7 C8 C9 -109.0(4) . . . . no
C14 C7 C8 C13 66.6(4) . . . . no
C2 C7 C14 C15 93.4(4) . . . . no
C2 C7 C14 C19 -86.3(4) . . . . no
C8 C7 C14 C15 -140.2(4) . . . . no
C8 C7 C14 C19 40.2(5) . . . . no
C7 C8 C9 C10 176.4(3) . . . . no
C13 C8 C9 C10 0.9(6) . . . . no
C7 C8 C13 C12 -176.5(3) . . . . no
C9 C8 C13 C12 -0.7(6) . . . . no
C8 C9 C10 C11 -0.6(6) . . . . no
C9 C10 C11 C12 0.2(6) . . . . no
C10 C11 C12 C13 -0.1(6) . . . . no
C11 C12 C13 C8 0.3(6) . . . . no
C7 C14 C15 C16 -179.3(4) . . . . no
C19 C14 C15 C16 0.4(6) . . . . no
C7 C14 C19 C18 178.8(4) . . . . no
C15 C14 C19 C18 -0.9(6) . . . . no
C14 C15 C16 C17 -0.2(6) . . . . no
C15 C16 C17 C18 0.5(6) . . . . no
C16 C17 C18 C19 -1.0(6) . . . . no
C17 C18 C19 C14 1.2(6) . . . . no
C6 C20 C21 C22 -94.0(4) . . . . no
C6 C20 C21 C26 83.2(4) . . . . no
C27 C20 C21 C22 139.4(4) . . . . no
C27 C20 C21 C26 -43.4(5) . . . . no
C6 C20 C27 C28 -36.3(5) . . . . no
C6 C20 C27 C32 143.6(4) . . . . no
C21 C20 C27 C28 91.7(4) . . . . no
C21 C20 C27 C32 -88.3(4) . . . . no
C20 C21 C22 C23 178.4(4) . . . . no
C26 C21 C22 C23 1.1(6) . . . . no
C20 C21 C26 C25 -175.9(3) . . . . no
C22 C21 C26 C25 1.3(6) . . . . no
C21 C22 C23 C24 -2.0(6) . . . . no
C22 C23 C24 C25 0.4(7) . . . . no
C23 C24 C25 C26 1.9(6) . . . . no
C24 C25 C26 C21 -2.8(6) . . . . no
C20 C27 C28 C29 -179.6(4) . . . . no
C32 C27 C28 C29 0.5(6) . . . . no
C20 C27 C32 C31 179.9(4) . . . . no
C28 C27 C32 C31 -0.2(6) . . . . no
C27 C28 C29 C30 0.1(6) . . . . no
C28 C29 C30 C31 -0.9(6) . . . . no
C29 C30 C31 C32 1.2(7) . . . . no
C30 C31 C32 C27 -0.7(7) . . . . no
C43 C38 C39 C40 0.6(8) . . . . no
C39 C38 C43 C42 -0.8(8) . . . . no
C38 C39 C40 C41 -0.1(8) . . . . no
C39 C40 C41 C42 -0.1(8) . . . . no
C40 C41 C42 C43 -0.2(8) . . . . no
C41 C42 C43 C38 0.6(8) . . . . no

_iucr_refine_instruction_details_constraints 
;
#
# Punched on 19/09/12 at 15:41:28
#
#LIST     12                                                                    
BLOCK SCALE X'S, U'S 
RIDE C   (   3,X'S) H   (  31,X'S) 
RIDE C   (   5,X'S) H   (  51,X'S) 
RIDE C   (   7,X'S) H   (  71,X'S) 
RIDE C   (   9,X'S) H   (  91,X'S) 
RIDE C   (  10,X'S) H   ( 101,X'S) 
RIDE C   (  11,X'S) H   ( 111,X'S) 
RIDE C   (  12,X'S) H   ( 121,X'S) 
RIDE C   (  13,X'S) H   ( 131,X'S) 
RIDE C   (  15,X'S) H   ( 151,X'S) 
RIDE C   (  16,X'S) H   ( 161,X'S) 
RIDE C   (  17,X'S) H   ( 171,X'S) 
RIDE C   (  18,X'S) H   ( 181,X'S) 
RIDE C   (  19,X'S) H   ( 191,X'S) 
RIDE C   (  20,X'S) H   ( 201,X'S) 
RIDE C   (  22,X'S) H   ( 221,X'S) 
RIDE C   (  23,X'S) H   ( 231,X'S) 
RIDE C   (  24,X'S) H   ( 241,X'S) 
RIDE C   (  25,X'S) H   ( 251,X'S) 
RIDE C   (  26,X'S) H   ( 261,X'S) 
RIDE C   (  28,X'S) H   ( 281,X'S) 
RIDE C   (  29,X'S) H   ( 291,X'S) 
RIDE C   (  30,X'S) H   ( 301,X'S) 
RIDE C   (  31,X'S) H   ( 311,X'S) 
RIDE C   (  32,X'S) H   ( 321,X'S) 
RIDE C   (  34,X'S) H   ( 341,X'S) H   ( 342,X'S) H   ( 343,X'S) 
RIDE C   (  35,X'S) H   ( 351,X'S) H   ( 352,X'S) H   ( 353,X'S) 
RIDE C   (  36,X'S) H   ( 361,X'S) H   ( 362,X'S) H   ( 363,X'S) 
RIDE C   (  37,X'S) H   ( 371,X'S) H   ( 372,X'S) H   ( 373,X'S) 
RIDE C   (  38,X'S) H   ( 381,X'S) 
RIDE C   (  39,X'S) H   ( 391,X'S) 
RIDE C   (  40,X'S) H   ( 401,X'S) 
RIDE C   (  41,X'S) H   ( 411,X'S) 
RIDE C   (  42,X'S) H   ( 421,X'S) 
RIDE C   (  43,X'S) H   ( 431,X'S) 
END                                                                             
;


_iucr_refine_instruction_details_restraints 
;
#
# Punched on 19/09/12 at 15:41:28
#
#LIST     16                                                                    
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;
_database_code_depnum_ccdc_archive 'CCDC 980858'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_13089
_audit_creation_date             13-07-17
_audit_creation_method           CRYSTALS_ver_14.40

_oxford_structure_analysis_title 'mo_13089_0m in P2(1)/n'
_chemical_name_systematic        ?
_chemical_melting_point          ?
_cell_length_a                   14.5834(4)
_cell_length_b                   23.9170(6)
_cell_length_c                   22.1106(5)
_cell_angle_alpha                90
_cell_angle_beta                 103.7600(10)
_cell_angle_gamma                90
_cell_volume                     7490.7(3)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1 '
_symmetry_space_group_name_Hall  ?
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x+1/2,y+1/2,-z+1/2
x+1/2,-y+1/2,z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.1023 0.0942 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Nb -2.0727 0.6215 17.6142 1.1887 12.0144 11.7660 4.0418 0.2048 3.5335 69.7957
3.7559 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            4

# Given Formula = C93 H88 Nb1 O2 P1 
# Dc =      1.21 Fooo =   2872.00 Mu =      2.31 M =   1361.60
# Found Formula = C93 H88 Nb1 O2 P1 
# Dc =      1.21 FOOO =   2872.00 Mu =      2.31 M =   1361.60

_chemical_formula_sum            'C93 H88 Nb1 O2 P1'
_chemical_formula_moiety         'C93 H88 Nb1 O2 P1'
_chemical_compound_source        ?
_chemical_formula_weight         1361.60


_cell_measurement_reflns_used    9822
_cell_measurement_theta_min      3
_cell_measurement_theta_max      30
_cell_measurement_temperature    150

_exptl_crystal_description       'plate fragment'
_exptl_crystal_colour            orange
_exptl_crystal_size_min          0.192
_exptl_crystal_size_mid          0.538
_exptl_crystal_size_max          0.573

_exptl_crystal_density_diffrn    1.207
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             2872
_exptl_absorpt_coefficient_mu    0.231

# Sheldrick geometric approximatio 0.88 0.96 
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
; 
 Analytical Absorption (De Meulenaer & Tompa, 1965) 
;
_exptl_absorpt_correction_T_min  0.88
_exptl_absorpt_correction_T_max  0.96
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       'φ & ω scans'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      150
_diffrn_reflns_number            88521
_reflns_number_total             22020
_diffrn_reflns_av_R_equivalents  0.036
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 22020 
# Theoretical number of reflections is about 44202 


_diffrn_reflns_theta_min         1.274
_diffrn_reflns_theta_max         30.127
_diffrn_measured_fraction_theta_max 0.996

_diffrn_reflns_theta_full        30.127
_diffrn_measured_fraction_theta_full 0.996


_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_reflns_limit_h_min              -20
_reflns_limit_h_max              19
_reflns_limit_k_min              0
_reflns_limit_k_max              33
_reflns_limit_l_min              0
_reflns_limit_l_max              31

_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00

_atom_sites_solution_primary     direct #heavy,direct,difmap,geom
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.65
_refine_diff_density_max         0.89


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>0.0\s(I)
_refine_ls_number_reflns         21951
_refine_ls_number_restraints     64
_refine_ls_number_parameters     902
_oxford_refine_ls_R_factor_ref   0.0518
_refine_ls_wR_factor_ref         0.1017
_refine_ls_goodness_of_fit_ref   1.0610
_refine_ls_shift/su_max          0.0383223
_refine_ls_shift/su_mean         0.0004247


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        21958
_refine_ls_R_factor_all          0.0519
_refine_ls_wR_factor_all         0.1018

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                18258
_refine_ls_R_factor_gt           0.0391
_refine_ls_wR_factor_gt          0.0867

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.04P)² + 5.05P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Nb1 Nb 0.003590(9) 0.391055(6) 0.217340(6) 0.0161 1.0000 Uani . . . . . .
P1 P -0.15772(3) 0.345745(18) 0.074985(19) 0.0191 1.0000 Uani . . . . . .
O1 O 0.10478(7) 0.34391(5) 0.20444(5) 0.0200 1.0000 Uani . . . . . .
O2 O -0.09443(7) 0.41960(5) 0.25391(5) 0.0186 1.0000 Uani . . . . . .
C1 C 0.18531(11) 0.31613(7) 0.23204(7) 0.0195 1.0000 Uani . . . . . .
C2 C 0.27225(11) 0.34485(7) 0.24749(8) 0.0229 1.0000 Uani . . . . . .
C3 C 0.35175(11) 0.31521(7) 0.27835(8) 0.0251 1.0000 Uani . . . . . .
C4 C 0.34962(11) 0.25854(7) 0.29274(8) 0.0226 1.0000 Uani . . . . . .
C5 C 0.26335(11) 0.23123(7) 0.27503(8) 0.0225 1.0000 Uani . . . . . .
C6 C 0.18086(11) 0.25909(7) 0.24527(8) 0.0204 1.0000 Uani . . . . . .
C7 C 0.44084(12) 0.22889(8) 0.32632(8) 0.0261 1.0000 Uani . . . . . .
C8 C 0.48302(14) 0.25848(10) 0.38821(9) 0.0373 1.0000 Uani . . . . . .
C9 C 0.51209(13) 0.23169(9) 0.28546(10) 0.0355 1.0000 Uani . . . . . .
C10 C 0.42406(13) 0.16743(8) 0.33940(9) 0.0331 1.0000 Uani . . . . . .
C11 C 0.27787(12) 0.40584(7) 0.22880(9) 0.0269 1.0000 Uani . . . . . .
C12 C 0.29632(12) 0.41237(8) 0.16419(9) 0.0298 1.0000 Uani . . . . . .
C13 C 0.26541(14) 0.46057(9) 0.12989(12) 0.0422 1.0000 Uani . . . . . .
C14 C 0.28674(16) 0.46950(11) 0.07237(13) 0.0541 1.0000 Uani . . . . . .
C15 C 0.33991(17) 0.43221(12) 0.04920(12) 0.0518 1.0000 Uani . . . . . .
C16 C 0.3730(2) 0.38492(10) 0.08302(12) 0.0499 1.0000 Uani . . . . . .
C17 C 0.34936(17) 0.37453(9) 0.13963(11) 0.0406 1.0000 Uani . . . . . .
C18 C 0.34969(13) 0.44050(8) 0.27565(10) 0.0308 1.0000 Uani . . . . . .
C19 C 0.31881(16) 0.47509(10) 0.31721(11) 0.0433 1.0000 Uani . . . . . .
C20 C 0.3816(2) 0.50858(12) 0.35889(13) 0.0577 1.0000 Uani . . . . . .
C21 C 0.47650(19) 0.50755(12) 0.36022(13) 0.0597 1.0000 Uani . . . . . .
C22 C 0.50856(16) 0.47355(11) 0.31957(13) 0.0505 1.0000 Uani . . . . . .
C23 C 0.44549(13) 0.44097(9) 0.27687(11) 0.0374 1.0000 Uani . . . . . .
C24 C 0.08705(11) 0.22798(7) 0.22590(8) 0.0214 1.0000 Uani . . . . . .
C25 C 0.08103(11) 0.18085(7) 0.27121(8) 0.0228 1.0000 Uani . . . . . .
C26 C 0.05681(12) 0.19368(8) 0.32677(8) 0.0271 1.0000 Uani . . . . . .
C27 C 0.05497(14) 0.15258(9) 0.37068(9) 0.0345 1.0000 Uani . . . . . .
C28 C 0.07699(16) 0.09819(9) 0.35986(10) 0.0406 1.0000 Uani . . . . . .
C29 C 0.09976(17) 0.08462(9) 0.30447(11) 0.0427 1.0000 Uani . . . . . .
C30 C 0.10157(15) 0.12551(8) 0.26024(9) 0.0335 1.0000 Uani . . . . . .
C31 C 0.06582(12) 0.20710(7) 0.15857(8) 0.0239 1.0000 Uani . . . . . .
C32 C -0.02401(13) 0.18611(8) 0.13170(9) 0.0322 1.0000 Uani . . . . . .
C33 C -0.04562(16) 0.16476(9) 0.07156(10) 0.0403 1.0000 Uani . . . . . .
C34 C 0.02216(17) 0.16365(10) 0.03741(10) 0.0441 1.0000 Uani . . . . . .
C35 C 0.11081(17) 0.18475(11) 0.06313(10) 0.0447 1.0000 Uani . . . . . .
C36 C 0.13230(14) 0.20657(9) 0.12334(9) 0.0355 1.0000 Uani . . . . . .
C37 C -0.11934(10) 0.43689(6) 0.30635(7) 0.0181 1.0000 Uani . . . . . .
C38 C -0.15199(11) 0.39763(7) 0.34357(8) 0.0209 1.0000 Uani . . . . . .
C39 C -0.17876(12) 0.41606(7) 0.39659(8) 0.0257 1.0000 Uani . . . . . .
C40 C -0.17358(11) 0.47189(7) 0.41438(7) 0.0256 1.0000 Uani D . . . . .
C41 C -0.13892(12) 0.50956(7) 0.37717(8) 0.0250 1.0000 Uani . . . . . .
C42 C -0.11317(11) 0.49363(7) 0.32281(7) 0.0205 1.0000 Uani . . . . . .
C43 C -0.20278(11) 0.49150(6) 0.47333(6) 0.0360 1.0000 Uani D . . . . .
C44 C -0.2783(6) 0.4511(3) 0.4888(3) 0.0497 0.556(19) Uani D U P 1 1 .
C45 C -0.2442(7) 0.5491(2) 0.4641(2) 0.0536 0.556(19) Uani D U P 1 1 .
C46 C -0.1186(3) 0.4925(4) 0.5278(2) 0.0802 0.556(19) Uani D U P 1 1 .
C47 C -0.15999(12) 0.33636(7) 0.32487(8) 0.0229 1.0000 Uani . . . . . .
C48 C -0.15780(13) 0.29911(7) 0.38109(8) 0.0268 1.0000 Uani . . . . . .
C49 C -0.07171(15) 0.28448(9) 0.42000(10) 0.0366 1.0000 Uani . . . . . .
C50 C -0.0679(2) 0.25447(10) 0.47427(11) 0.0502 1.0000 Uani . . . . . .
C51 C -0.1511(2) 0.23971(10) 0.49032(11) 0.0535 1.0000 Uani . . . . . .
C52 C -0.23582(19) 0.25315(9) 0.45207(10) 0.0448 1.0000 Uani . . . . . .
C53 C -0.24023(15) 0.28232(8) 0.39727(9) 0.0345 1.0000 Uani . . . . . .
C54 C -0.24466(12) 0.32401(7) 0.27093(8) 0.0257 1.0000 Uani . . . . . .
C55 C -0.25934(15) 0.26913(8) 0.24889(9) 0.0336 1.0000 Uani . . . . . .
C56 C -0.33469(17) 0.25621(10) 0.19938(10) 0.0420 1.0000 Uani . . . . . .
C57 C -0.39524(16) 0.29770(11) 0.17038(10) 0.0448 1.0000 Uani . . . . . .
C58 C -0.38141(15) 0.35197(10) 0.19105(10) 0.0393 1.0000 Uani . . . . . .
C59 C -0.30672(13) 0.36517(8) 0.24155(9) 0.0308 1.0000 Uani . . . . . .
C60 C -0.08255(11) 0.53616(7) 0.28046(8) 0.0212 1.0000 Uani . . . . . .
C61 C -0.16442(12) 0.56748(7) 0.23795(8) 0.0228 1.0000 Uani . . . . . .
C62 C -0.25206(13) 0.57535(8) 0.25120(9) 0.0315 1.0000 Uani . . . . . .
C63 C -0.32119(14) 0.60739(9) 0.21205(10) 0.0373 1.0000 Uani . . . . . .
C64 C -0.30425(14) 0.63145(8) 0.15886(10) 0.0359 1.0000 Uani . . . . . .
C65 C -0.21825(15) 0.62327(8) 0.14472(10) 0.0348 1.0000 Uani . . . . . .
C66 C -0.14886(13) 0.59136(8) 0.18377(9) 0.0292 1.0000 Uani . . . . . .
C67 C -0.00920(12) 0.57789(7) 0.31511(8) 0.0246 1.0000 Uani . . . . . .
C68 C -0.03417(14) 0.62273(8) 0.34812(9) 0.0308 1.0000 Uani . . . . . .
C69 C 0.03386(15) 0.65989(9) 0.37992(10) 0.0388 1.0000 Uani . . . . . .
C70 C 0.12648(16) 0.65359(10) 0.37749(11) 0.0456 1.0000 Uani . . . . . .
C71 C 0.15243(15) 0.61026(10) 0.34380(11) 0.0448 1.0000 Uani . . . . . .
C72 C 0.08480(13) 0.57195(9) 0.31308(10) 0.0335 1.0000 Uani . . . . . .
C73 C -0.10591(11) 0.33113(7) 0.15313(7) 0.0201 1.0000 Uani . . . . . .
C74 C -0.25191(11) 0.39604(7) 0.06983(8) 0.0221 1.0000 Uani . . . . . .
C75 C -0.23902(13) 0.44295(8) 0.10808(9) 0.0307 1.0000 Uani . . . . . .
C76 C -0.31439(14) 0.47882(8) 0.10780(10) 0.0343 1.0000 Uani . . . . . .
C77 C -0.40187(13) 0.46837(8) 0.06883(9) 0.0300 1.0000 Uani . . . . . .
C78 C -0.41442(13) 0.42252(9) 0.02995(9) 0.0343 1.0000 Uani . . . . . .
C79 C -0.33994(13) 0.38630(8) 0.03029(9) 0.0312 1.0000 Uani . . . . . .
C80 C -0.21254(11) 0.28515(7) 0.03171(8) 0.0218 1.0000 Uani . . . . . .
C81 C -0.25735(14) 0.24650(8) 0.06193(9) 0.0315 1.0000 Uani . . . . . .
C82 C -0.30300(15) 0.20050(9) 0.02989(10) 0.0378 1.0000 Uani . . . . . .
C83 C -0.30309(13) 0.19240(9) -0.03207(9) 0.0334 1.0000 Uani . . . . . .
C84 C -0.25878(14) 0.23037(9) -0.06242(9) 0.0332 1.0000 Uani . . . . . .
C85 C -0.21419(13) 0.27708(8) -0.03073(8) 0.0295 1.0000 Uani . . . . . .
C86 C -0.07189(11) 0.37112(7) 0.03517(8) 0.0229 1.0000 Uani . . . . . .
C87 C -0.09120(16) 0.41554(8) -0.00584(10) 0.0369 1.0000 Uani . . . . . .
C88 C -0.02200(18) 0.43580(9) -0.03391(11) 0.0456 1.0000 Uani . . . . . .
C89 C 0.06577(16) 0.41182(10) -0.02071(10) 0.0443 1.0000 Uani . . . . . .
C90 C 0.08541(15) 0.36726(12) 0.01938(10) 0.0456 1.0000 Uani . . . . . .
C91 C 0.01683(13) 0.34600(9) 0.04741(9) 0.0349 1.0000 Uani . . . . . .
C92 C 0.09001(12) 0.39648(8) 0.31580(8) 0.0277 1.0000 Uani . . . . . .
C93 C 0.02372(12) 0.45552(7) 0.16875(8) 0.0239 1.0000 Uani . . . . . .
C441 C -0.2482(8) 0.4441(2) 0.5010(3) 0.0824 0.444(19) Uani D U P 1 2 .
C451 C -0.2737(7) 0.5397(4) 0.45771(17) 0.0442 0.444(19) Uani D U P 1 2 .
C461 C -0.1177(4) 0.5115(5) 0.5213(3) 0.0884 0.444(19) Uani D U P 1 2 .
H31 H 0.4104 0.3344 0.2898 0.0296 1.0000 Uiso R . . . . .
H51 H 0.2603 0.1924 0.2832 0.0262 1.0000 Uiso R . . . . .
H81 H 0.5395 0.2400 0.4087 0.0473 1.0000 Uiso R . . . . .
H82 H 0.4967 0.2963 0.3804 0.0473 1.0000 Uiso R . . . . .
H83 H 0.4392 0.2574 0.4138 0.0473 1.0000 Uiso R . . . . .
H91 H 0.5689 0.2135 0.3060 0.0439 1.0000 Uiso R . . . . .
H92 H 0.5250 0.2697 0.2781 0.0439 1.0000 Uiso R . . . . .
H93 H 0.4865 0.2136 0.2469 0.0439 1.0000 Uiso R . . . . .
H101 H 0.4822 0.1508 0.3602 0.0393 1.0000 Uiso R . . . . .
H102 H 0.3803 0.1648 0.3649 0.0393 1.0000 Uiso R . . . . .
H103 H 0.3996 0.1484 0.3012 0.0393 1.0000 Uiso R . . . . .
H111 H 0.2176 0.4218 0.2268 0.0321 1.0000 Uiso R . . . . .
H131 H 0.2296 0.4875 0.1460 0.0494 1.0000 Uiso R . . . . .
H141 H 0.2640 0.5021 0.0491 0.0642 1.0000 Uiso R . . . . .
H151 H 0.3533 0.4386 0.0098 0.0616 1.0000 Uiso R . . . . .
H161 H 0.4128 0.3596 0.0681 0.0601 1.0000 Uiso R . . . . .
H171 H 0.3698 0.3410 0.1618 0.0475 1.0000 Uiso R . . . . .
H191 H 0.2537 0.4757 0.3174 0.0517 1.0000 Uiso R . . . . .
H201 H 0.3585 0.5323 0.3864 0.0693 1.0000 Uiso R . . . . .
H211 H 0.5194 0.5303 0.3890 0.0710 1.0000 Uiso R . . . . .
H221 H 0.5741 0.4720 0.3209 0.0592 1.0000 Uiso R . . . . .
H231 H 0.4683 0.4188 0.2479 0.0447 1.0000 Uiso R . . . . .
H241 H 0.0390 0.2540 0.2285 0.0256 1.0000 Uiso R . . . . .
H261 H 0.0413 0.2311 0.3348 0.0328 1.0000 Uiso R . . . . .
H271 H 0.0386 0.1620 0.4085 0.0414 1.0000 Uiso R . . . . .
H281 H 0.0768 0.0703 0.3904 0.0475 1.0000 Uiso R . . . . .
H291 H 0.1137 0.0469 0.2964 0.0508 1.0000 Uiso R . . . . .
H301 H 0.1174 0.1159 0.2223 0.0391 1.0000 Uiso R . . . . .
H321 H -0.0710 0.1865 0.1550 0.0388 1.0000 Uiso R . . . . .
H331 H -0.1071 0.1507 0.0539 0.0477 1.0000 Uiso R . . . . .
H341 H 0.0079 0.1486 -0.0035 0.0513 1.0000 Uiso R . . . . .
H351 H 0.1577 0.1841 0.0398 0.0539 1.0000 Uiso R . . . . .
H361 H 0.1931 0.2219 0.1402 0.0427 1.0000 Uiso R . . . . .
H391 H -0.2009 0.3895 0.4217 0.0305 1.0000 Uiso R . . . . .
H411 H -0.1327 0.5477 0.3893 0.0305 1.0000 Uiso R . . . . .
H441 H -0.2962 0.4635 0.5251 0.0632 0.556(19) Uiso R . P 1 1 .
H442 H -0.3317 0.4517 0.4544 0.0632 0.556(19) Uiso R . P 1 1 .
H443 H -0.2543 0.4141 0.4950 0.0632 0.556(19) Uiso R . P 1 1 .
H451 H -0.2622 0.5611 0.5006 0.0670 0.556(19) Uiso R . P 1 1 .
H452 H -0.1969 0.5734 0.4561 0.0670 0.556(19) Uiso R . P 1 1 .
H453 H -0.2976 0.5498 0.4298 0.0670 0.556(19) Uiso R . P 1 1 .
H461 H -0.1369 0.5047 0.5640 0.0873 0.556(19) Uiso R . P 1 1 .
H462 H -0.0712 0.5166 0.5198 0.0873 0.556(19) Uiso R . P 1 1 .
H463 H -0.0945 0.4555 0.5340 0.0873 0.556(19) Uiso R . P 1 1 .
H471 H -0.1052 0.3275 0.3106 0.0276 1.0000 Uiso R . . . . .
H491 H -0.0151 0.2950 0.4088 0.0443 1.0000 Uiso R . . . . .
H501 H -0.0085 0.2446 0.5005 0.0627 1.0000 Uiso R . . . . .
H511 H -0.1490 0.2200 0.5279 0.0623 1.0000 Uiso R . . . . .
H521 H -0.2926 0.2429 0.4631 0.0538 1.0000 Uiso R . . . . .
H531 H -0.2997 0.2903 0.3700 0.0413 1.0000 Uiso R . . . . .
H551 H -0.2178 0.2403 0.2683 0.0401 1.0000 Uiso R . . . . .
H561 H -0.3442 0.2187 0.1851 0.0497 1.0000 Uiso R . . . . .
H571 H -0.4465 0.2887 0.1364 0.0536 1.0000 Uiso R . . . . .
H581 H -0.4227 0.3806 0.1710 0.0458 1.0000 Uiso R . . . . .
H591 H -0.2982 0.4028 0.2556 0.0371 1.0000 Uiso R . . . . .
H601 H -0.0526 0.5156 0.2538 0.0252 1.0000 Uiso R . . . . .
H621 H -0.2652 0.5589 0.2873 0.0384 1.0000 Uiso R . . . . .
H631 H -0.3806 0.6129 0.2218 0.0451 1.0000 Uiso R . . . . .
H641 H -0.3515 0.6537 0.1327 0.0425 1.0000 Uiso R . . . . .
H651 H -0.2065 0.6391 0.1079 0.0422 1.0000 Uiso R . . . . .
H661 H -0.0898 0.5859 0.1736 0.0353 1.0000 Uiso R . . . . .
H681 H -0.0985 0.6278 0.3490 0.0370 1.0000 Uiso R . . . . .
H691 H 0.0159 0.6899 0.4028 0.0454 1.0000 Uiso R . . . . .
H701 H 0.1727 0.6792 0.3989 0.0535 1.0000 Uiso R . . . . .
H711 H 0.2165 0.6063 0.3419 0.0519 1.0000 Uiso R . . . . .
H721 H 0.1030 0.5416 0.2908 0.0391 1.0000 Uiso R . . . . .
H731 H -0.1566 0.3270 0.1729 0.0237 1.0000 Uiso R . . . . .
H732 H -0.0745 0.2963 0.1533 0.0237 1.0000 Uiso R . . . . .
H751 H -0.1788 0.4502 0.1347 0.0377 1.0000 Uiso R . . . . .
H761 H -0.3053 0.5107 0.1342 0.0424 1.0000 Uiso R . . . . .
H771 H -0.4535 0.4925 0.0691 0.0350 1.0000 Uiso R . . . . .
H781 H -0.4742 0.4158 0.0025 0.0401 1.0000 Uiso R . . . . .
H791 H -0.3489 0.3547 0.0035 0.0366 1.0000 Uiso R . . . . .
H811 H -0.2572 0.2519 0.1045 0.0375 1.0000 Uiso R . . . . .
H821 H -0.3341 0.1745 0.0507 0.0447 1.0000 Uiso R . . . . .
H831 H -0.3340 0.1608 -0.0537 0.0386 1.0000 Uiso R . . . . .
H841 H -0.2584 0.2245 -0.1049 0.0398 1.0000 Uiso R . . . . .
H851 H -0.1847 0.3036 -0.0519 0.0362 1.0000 Uiso R . . . . .
H871 H -0.1520 0.4324 -0.0147 0.0457 1.0000 Uiso R . . . . .
H881 H -0.0358 0.4660 -0.0625 0.0535 1.0000 Uiso R . . . . .
H891 H 0.1133 0.4262 -0.0392 0.0525 1.0000 Uiso R . . . . .
H901 H 0.1465 0.3509 0.0283 0.0528 1.0000 Uiso R . . . . .
H911 H 0.0300 0.3145 0.0742 0.0422 1.0000 Uiso R . . . . .
H4411 H -0.2662 0.4565 0.5373 0.0802 0.444(19) Uiso R . P 1 2 .
H4412 H -0.3027 0.4329 0.4706 0.0802 0.444(19) Uiso R . P 1 2 .
H4413 H -0.2062 0.4133 0.5112 0.0802 0.444(19) Uiso R . P 1 2 .
H4511 H -0.2917 0.5519 0.4941 0.0533 0.444(19) Uiso R . P 1 2 .
H4512 H -0.2433 0.5695 0.4418 0.0533 0.444(19) Uiso R . P 1 2 .
H4513 H -0.3282 0.5286 0.4272 0.0533 0.444(19) Uiso R . P 1 2 .
H4611 H -0.1361 0.5237 0.5576 0.0874 0.444(19) Uiso R . P 1 2 .
H4612 H -0.0873 0.5412 0.5054 0.0874 0.444(19) Uiso R . P 1 2 .
H4613 H -0.0755 0.4808 0.5315 0.0874 0.444(19) Uiso R . P 1 2 .
H931 H -0.0166 0.4871 0.1657 0.0279 1.0000 Uiso R . . . . .
H932 H 0.0738 0.4555 0.1480 0.0279 1.0000 Uiso R . . . . .
H921 H 0.0788 0.3644 0.3384 0.0334 1.0000 Uiso R . . . . .
H922 H 0.0726 0.4291 0.3348 0.0334 1.0000 Uiso R . . . . .
H923 H 0.1551 0.3983 0.3159 0.0334 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.058883(5)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Nb1 . O1 . 1.9315(11) yes
Nb1 . O2 . 1.9269(10) yes
Nb1 . C73 . 2.3540(15) yes
Nb1 . C92 . 2.2449(17) yes
Nb1 . C93 . 1.9411(16) yes
P1 . C73 . 1.7485(16) yes
P1 . C74 . 1.8090(16) yes
P1 . C80 . 1.8141(17) yes
P1 . C86 . 1.7983(16) yes
O1 . C1 . 1.3610(18) yes
O2 . C37 . 1.3594(18) yes
C1 . C2 . 1.411(2) yes
C1 . C6 . 1.400(2) yes
C2 . C3 . 1.391(2) yes
C2 . C11 . 1.524(2) yes
C3 . C4 . 1.394(2) yes
C3 . H31 . 0.950 no
C4 . C5 . 1.389(2) yes
C4 . C7 . 1.534(2) yes
C5 . C6 . 1.396(2) yes
C5 . H51 . 0.950 no
C6 . C24 . 1.526(2) yes
C7 . C8 . 1.533(3) yes
C7 . C9 . 1.532(2) yes
C7 . C10 . 1.529(3) yes
C8 . H81 . 0.950 no
C8 . H82 . 0.950 no
C8 . H83 . 0.950 no
C9 . H91 . 0.950 no
C9 . H92 . 0.950 no
C9 . H93 . 0.950 no
C10 . H101 . 0.950 no
C10 . H102 . 0.950 no
C10 . H103 . 0.950 no
C11 . C12 . 1.523(3) yes
C11 . C18 . 1.530(3) yes
C11 . H111 . 0.950 no
C12 . C13 . 1.394(3) yes
C12 . C17 . 1.383(3) yes
C13 . C14 . 1.396(4) yes
C13 . H131 . 0.950 no
C14 . C15 . 1.359(4) yes
C14 . H141 . 0.950 no
C15 . C16 . 1.378(4) yes
C15 . H151 . 0.950 no
C16 . C17 . 1.397(3) yes
C16 . H161 . 0.950 no
C17 . H171 . 0.950 no
C18 . C19 . 1.389(3) yes
C18 . C23 . 1.391(3) yes
C19 . C20 . 1.389(3) yes
C19 . H191 . 0.950 no
C20 . C21 . 1.377(4) yes
C20 . H201 . 0.950 no
C21 . C22 . 1.374(4) yes
C21 . H211 . 0.950 no
C22 . C23 . 1.390(3) yes
C22 . H221 . 0.950 no
C23 . H231 . 0.950 no
C24 . C25 . 1.524(2) yes
C24 . C31 . 1.531(2) yes
C24 . H241 . 0.950 no
C25 . C26 . 1.391(2) yes
C25 . C30 . 1.391(2) yes
C26 . C27 . 1.386(3) yes
C26 . H261 . 0.950 no
C27 . C28 . 1.374(3) yes
C27 . H271 . 0.950 no
C28 . C29 . 1.382(3) yes
C28 . H281 . 0.950 no
C29 . C30 . 1.388(3) yes
C29 . H291 . 0.950 no
C30 . H301 . 0.950 no
C31 . C32 . 1.397(2) yes
C31 . C36 . 1.381(3) yes
C32 . C33 . 1.389(3) yes
C32 . H321 . 0.950 no
C33 . C34 . 1.379(3) yes
C33 . H331 . 0.950 no
C34 . C35 . 1.378(3) yes
C34 . H341 . 0.950 no
C35 . C36 . 1.394(3) yes
C35 . H351 . 0.950 no
C36 . H361 . 0.950 no
C37 . C38 . 1.404(2) yes
C37 . C42 . 1.402(2) yes
C38 . C39 . 1.392(2) yes
C38 . C47 . 1.520(2) yes
C39 . C40 . 1.389(2) yes
C39 . H391 . 0.950 no
C40 . C41 . 1.393(2) yes
C40 . C43 . 1.5378(19) yes
C41 . C42 . 1.395(2) yes
C41 . H411 . 0.950 no
C42 . C60 . 1.520(2) yes
C43 . C44 . 1.562(5) yes
C43 . C45 . 1.498(5) yes
C43 . C46 . 1.501(5) yes
C43 . C441 . 1.514(6) yes
C43 . C451 . 1.533(6) yes
C43 . C461 . 1.505(6) yes
C44 . H441 . 0.950 no
C44 . H442 . 0.950 no
C44 . H443 . 0.950 no
C45 . H451 . 0.950 no
C45 . H452 . 0.950 no
C45 . H453 . 0.950 no
C46 . H461 . 0.950 no
C46 . H462 . 0.950 no
C46 . H463 . 0.950 no
C47 . C48 . 1.523(2) yes
C47 . C54 . 1.528(2) yes
C47 . H471 . 0.950 no
C48 . C49 . 1.387(3) yes
C48 . C53 . 1.392(3) yes
C49 . C50 . 1.388(3) yes
C49 . H491 . 0.950 no
C50 . C51 . 1.389(4) yes
C50 . H501 . 0.950 no
C51 . C52 . 1.359(4) yes
C51 . H511 . 0.950 no
C52 . C53 . 1.386(3) yes
C52 . H521 . 0.950 no
C53 . H531 . 0.950 no
C54 . C55 . 1.399(3) yes
C54 . C59 . 1.390(3) yes
C55 . C56 . 1.389(3) yes
C55 . H551 . 0.950 no
C56 . C57 . 1.381(4) yes
C56 . H561 . 0.950 no
C57 . C58 . 1.375(3) yes
C57 . H571 . 0.950 no
C58 . C59 . 1.398(3) yes
C58 . H581 . 0.950 no
C59 . H591 . 0.950 no
C60 . C61 . 1.528(2) yes
C60 . C67 . 1.529(2) yes
C60 . H601 . 0.950 no
C61 . C62 . 1.390(2) yes
C61 . C66 . 1.393(2) yes
C62 . C63 . 1.392(3) yes
C62 . H621 . 0.950 no
C63 . C64 . 1.383(3) yes
C63 . H631 . 0.950 no
C64 . C65 . 1.377(3) yes
C64 . H641 . 0.950 no
C65 . C66 . 1.392(3) yes
C65 . H651 . 0.950 no
C66 . H661 . 0.950 no
C67 . C68 . 1.393(3) yes
C67 . C72 . 1.390(2) yes
C68 . C69 . 1.392(3) yes
C68 . H681 . 0.950 no
C69 . C70 . 1.373(3) yes
C69 . H691 . 0.950 no
C70 . C71 . 1.381(4) yes
C70 . H701 . 0.950 no
C71 . C72 . 1.398(3) yes
C71 . H711 . 0.950 no
C72 . H721 . 0.950 no
C73 . H731 . 0.950 no
C73 . H732 . 0.950 no
C74 . C75 . 1.391(2) yes
C74 . C79 . 1.390(2) yes
C75 . C76 . 1.393(2) yes
C75 . H751 . 0.950 no
C76 . C77 . 1.382(3) yes
C76 . H761 . 0.950 no
C77 . C78 . 1.379(3) yes
C77 . H771 . 0.950 no
C78 . C79 . 1.388(2) yes
C78 . H781 . 0.950 no
C79 . H791 . 0.950 no
C80 . C81 . 1.391(2) yes
C80 . C85 . 1.389(2) yes
C81 . C82 . 1.390(3) yes
C81 . H811 . 0.950 no
C82 . C83 . 1.383(3) yes
C82 . H821 . 0.950 no
C83 . C84 . 1.378(3) yes
C83 . H831 . 0.950 no
C84 . C85 . 1.395(3) yes
C84 . H841 . 0.950 no
C85 . H851 . 0.950 no
C86 . C87 . 1.382(3) yes
C86 . C91 . 1.393(2) yes
C87 . C88 . 1.392(3) yes
C87 . H871 . 0.950 no
C88 . C89 . 1.369(4) yes
C88 . H881 . 0.950 no
C89 . C90 . 1.372(4) yes
C89 . H891 . 0.950 no
C90 . C91 . 1.392(3) yes
C90 . H901 . 0.950 no
C91 . H911 . 0.950 no
C92 . H921 . 0.950 no
C92 . H922 . 0.950 no
C92 . H923 . 0.950 no
C93 . H931 . 0.950 no
C93 . H932 . 0.950 no
C441 . H4411 . 0.950 no
C441 . H4412 . 0.950 no
C441 . H4413 . 0.950 no
C451 . H4511 . 0.950 no
C451 . H4512 . 0.950 no
C451 . H4513 . 0.950 no
C461 . H4611 . 0.950 no
C461 . H4612 . 0.950 no
C461 . H4613 . 0.950 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 . Nb1 . O2 . 159.70(5) yes
O1 . Nb1 . C73 . 89.31(5) yes
O2 . Nb1 . C73 . 90.24(5) yes
O1 . Nb1 . C92 . 84.52(6) yes
O2 . Nb1 . C92 . 82.76(6) yes
C73 . Nb1 . C92 . 139.81(6) yes
O1 . Nb1 . C93 . 99.23(6) yes
O2 . Nb1 . C93 . 100.13(6) yes
C73 . Nb1 . C93 . 108.66(6) yes
C92 . Nb1 . C93 . 111.52(7) yes
C73 . P1 . C74 . 109.78(8) yes
C73 . P1 . C80 . 113.21(8) yes
C74 . P1 . C80 . 105.38(8) yes
C73 . P1 . C86 . 111.32(8) yes
C74 . P1 . C86 . 110.57(8) yes
C80 . P1 . C86 . 106.39(8) yes
Nb1 . O1 . C1 . 145.78(10) yes
Nb1 . O2 . C37 . 147.26(10) yes
O1 . C1 . C2 . 120.06(14) yes
O1 . C1 . C6 . 119.45(14) yes
C2 . C1 . C6 . 120.50(14) yes
C1 . C2 . C3 . 117.82(15) yes
C1 . C2 . C11 . 120.24(14) yes
C3 . C2 . C11 . 121.91(15) yes
C2 . C3 . C4 . 123.09(15) yes
C2 . C3 . H31 . 118.5 no
C4 . C3 . H31 . 118.4 no
C3 . C4 . C5 . 117.44(15) yes
C3 . C4 . C7 . 119.73(15) yes
C5 . C4 . C7 . 122.83(15) yes
C4 . C5 . C6 . 122.00(15) yes
C4 . C5 . H51 . 119.1 no
C6 . C5 . H51 . 118.9 no
C1 . C6 . C5 . 119.09(14) yes
C1 . C6 . C24 . 119.96(14) yes
C5 . C6 . C24 . 120.94(14) yes
C4 . C7 . C8 . 109.64(15) yes
C4 . C7 . C9 . 109.02(14) yes
C8 . C7 . C9 . 108.78(16) yes
C4 . C7 . C10 . 112.11(15) yes
C8 . C7 . C10 . 108.85(16) yes
C9 . C7 . C10 . 108.37(15) yes
C7 . C8 . H81 . 109.3 no
C7 . C8 . H82 . 109.5 no
H81 . C8 . H82 . 109.5 no
C7 . C8 . H83 . 109.6 no
H81 . C8 . H83 . 109.5 no
H82 . C8 . H83 . 109.5 no
C7 . C9 . H91 . 109.5 no
C7 . C9 . H92 . 109.4 no
H91 . C9 . H92 . 109.5 no
C7 . C9 . H93 . 109.5 no
H91 . C9 . H93 . 109.5 no
H92 . C9 . H93 . 109.5 no
C7 . C10 . H101 . 109.2 no
C7 . C10 . H102 . 109.6 no
H101 . C10 . H102 . 109.5 no
C7 . C10 . H103 . 109.6 no
H101 . C10 . H103 . 109.5 no
H102 . C10 . H103 . 109.5 no
C2 . C11 . C12 . 112.67(15) yes
C2 . C11 . C18 . 114.04(15) yes
C12 . C11 . C18 . 109.52(14) yes
C2 . C11 . H111 . 106.8 no
C12 . C11 . H111 . 106.5 no
C18 . C11 . H111 . 106.9 no
C11 . C12 . C13 . 119.24(18) yes
C11 . C12 . C17 . 122.76(17) yes
C13 . C12 . C17 . 117.8(2) yes
C12 . C13 . C14 . 120.6(2) yes
C12 . C13 . H131 . 119.4 no
C14 . C13 . H131 . 120.0 no
C13 . C14 . C15 . 120.9(2) yes
C13 . C14 . H141 . 119.7 no
C15 . C14 . H141 . 119.4 no
C14 . C15 . C16 . 119.4(2) yes
C14 . C15 . H151 . 120.1 no
C16 . C15 . H151 . 120.5 no
C15 . C16 . C17 . 120.2(2) yes
C15 . C16 . H161 . 119.9 no
C17 . C16 . H161 . 119.9 no
C16 . C17 . C12 . 121.0(2) yes
C16 . C17 . H171 . 119.9 no
C12 . C17 . H171 . 119.1 no
C11 . C18 . C19 . 119.55(17) yes
C11 . C18 . C23 . 122.70(17) yes
C19 . C18 . C23 . 117.68(18) yes
C18 . C19 . C20 . 121.1(2) yes
C18 . C19 . H191 . 119.5 no
C20 . C19 . H191 . 119.4 no
C19 . C20 . C21 . 120.3(2) yes
C19 . C20 . H201 . 119.4 no
C21 . C20 . H201 . 120.3 no
C20 . C21 . C22 . 119.5(2) yes
C20 . C21 . H211 . 120.1 no
C22 . C21 . H211 . 120.3 no
C21 . C22 . C23 . 120.2(2) yes
C21 . C22 . H221 . 120.0 no
C23 . C22 . H221 . 119.8 no
C18 . C23 . C22 . 121.1(2) yes
C18 . C23 . H231 . 119.5 no
C22 . C23 . H231 . 119.3 no
C6 . C24 . C25 . 111.34(13) yes
C6 . C24 . C31 . 113.10(13) yes
C25 . C24 . C31 . 111.59(13) yes
C6 . C24 . H241 . 106.8 no
C25 . C24 . H241 . 106.7 no
C31 . C24 . H241 . 106.9 no
C24 . C25 . C26 . 118.92(15) yes
C24 . C25 . C30 . 122.73(16) yes
C26 . C25 . C30 . 118.32(16) yes
C25 . C26 . C27 . 120.89(18) yes
C25 . C26 . H261 . 119.6 no
C27 . C26 . H261 . 119.5 no
C26 . C27 . C28 . 120.33(19) yes
C26 . C27 . H271 . 120.0 no
C28 . C27 . H271 . 119.7 no
C27 . C28 . C29 . 119.48(18) yes
C27 . C28 . H281 . 120.0 no
C29 . C28 . H281 . 120.5 no
C28 . C29 . C30 . 120.5(2) yes
C28 . C29 . H291 . 119.8 no
C30 . C29 . H291 . 119.7 no
C25 . C30 . C29 . 120.45(19) yes
C25 . C30 . H301 . 119.4 no
C29 . C30 . H301 . 120.1 no
C24 . C31 . C32 . 118.90(15) yes
C24 . C31 . C36 . 123.03(16) yes
C32 . C31 . C36 . 118.05(17) yes
C31 . C32 . C33 . 121.04(19) yes
C31 . C32 . H321 . 119.4 no
C33 . C32 . H321 . 119.6 no
C32 . C33 . C34 . 120.1(2) yes
C32 . C33 . H331 . 120.1 no
C34 . C33 . H331 . 119.8 no
C33 . C34 . C35 . 119.4(2) yes
C33 . C34 . H341 . 120.4 no
C35 . C34 . H341 . 120.2 no
C34 . C35 . C36 . 120.4(2) yes
C34 . C35 . H351 . 119.7 no
C36 . C35 . H351 . 119.8 no
C35 . C36 . C31 . 120.90(19) yes
C35 . C36 . H361 . 119.7 no
C31 . C36 . H361 . 119.4 no
O2 . C37 . C38 . 119.54(14) yes
O2 . C37 . C42 . 120.14(14) yes
C38 . C37 . C42 . 120.32(14) yes
C37 . C38 . C39 . 118.93(15) yes
C37 . C38 . C47 . 120.02(14) yes
C39 . C38 . C47 . 121.04(14) yes
C38 . C39 . C40 . 122.38(15) yes
C38 . C39 . H391 . 118.8 no
C40 . C39 . H391 . 118.8 no
C39 . C40 . C41 . 117.21(15) yes
C39 . C40 . C43 . 121.73(12) yes
C41 . C40 . C43 . 121.04(13) yes
C40 . C41 . C42 . 122.82(15) yes
C40 . C41 . H411 . 118.6 no
C42 . C41 . H411 . 118.6 no
C37 . C42 . C41 . 118.30(15) yes
C37 . C42 . C60 . 119.86(14) yes
C41 . C42 . C60 . 121.80(14) yes
C40 . C43 . C44 . 110.37(6) yes
C40 . C43 . C45 . 110.42(6) yes
C44 . C43 . C45 . 108.44(6) yes
C40 . C43 . C46 . 110.23(6) yes
C44 . C43 . C46 . 108.58(6) yes
C45 . C43 . C46 . 108.75(6) yes
C40 . C43 . C441 . 110.48(6) yes
C40 . C43 . C451 . 110.28(6) yes
C441 . C43 . C451 . 108.58(6) yes
C40 . C43 . C461 . 110.24(6) yes
C441 . C43 . C461 . 108.63(7) yes
C451 . C43 . C461 . 108.58(7) yes
C43 . C44 . H441 . 110.0 no
C43 . C44 . H442 . 107.6 no
H441 . C44 . H442 . 109.5 no
C43 . C44 . H443 . 110.7 no
H441 . C44 . H443 . 109.5 no
H442 . C44 . H443 . 109.5 no
C43 . C45 . H451 . 110.3 no
C43 . C45 . H452 . 107.5 no
H451 . C45 . H452 . 109.5 no
C43 . C45 . H453 . 110.6 no
H451 . C45 . H453 . 109.5 no
H452 . C45 . H453 . 109.5 no
C43 . C46 . H461 . 109.9 no
C43 . C46 . H462 . 110.6 no
H461 . C46 . H462 . 109.5 no
C43 . C46 . H463 . 107.8 no
H461 . C46 . H463 . 109.5 no
H462 . C46 . H463 . 109.5 no
C38 . C47 . C48 . 110.90(14) yes
C38 . C47 . C54 . 113.23(14) yes
C48 . C47 . C54 . 112.34(14) yes
C38 . C47 . H471 . 106.8 no
C48 . C47 . H471 . 106.6 no
C54 . C47 . H471 . 106.6 no
C47 . C48 . C49 . 119.59(17) yes
C47 . C48 . C53 . 121.76(17) yes
C49 . C48 . C53 . 118.50(18) yes
C48 . C49 . C50 . 120.7(2) yes
C48 . C49 . H491 . 119.1 no
C50 . C49 . H491 . 120.2 no
C49 . C50 . C51 . 119.7(2) yes
C49 . C50 . H501 . 119.9 no
C51 . C50 . H501 . 120.4 no
C50 . C51 . C52 . 120.1(2) yes
C50 . C51 . H511 . 120.1 no
C52 . C51 . H511 . 119.8 no
C51 . C52 . C53 . 120.6(2) yes
C51 . C52 . H521 . 119.9 no
C53 . C52 . H521 . 119.5 no
C48 . C53 . C52 . 120.4(2) yes
C48 . C53 . H531 . 119.5 no
C52 . C53 . H531 . 120.1 no
C47 . C54 . C55 . 118.80(17) yes
C47 . C54 . C59 . 122.93(16) yes
C55 . C54 . C59 . 118.25(18) yes
C54 . C55 . C56 . 120.7(2) yes
C54 . C55 . H551 . 119.7 no
C56 . C55 . H551 . 119.6 no
C55 . C56 . C57 . 120.3(2) yes
C55 . C56 . H561 . 119.8 no
C57 . C56 . H561 . 119.8 no
C56 . C57 . C58 . 119.8(2) yes
C56 . C57 . H571 . 120.1 no
C58 . C57 . H571 . 120.1 no
C57 . C58 . C59 . 120.2(2) yes
C57 . C58 . H581 . 120.0 no
C59 . C58 . H581 . 119.8 no
C58 . C59 . C54 . 120.70(19) yes
C58 . C59 . H591 . 119.4 no
C54 . C59 . H591 . 119.9 no
C42 . C60 . C61 . 113.95(13) yes
C42 . C60 . C67 . 113.65(13) yes
C61 . C60 . C67 . 109.83(13) yes
C42 . C60 . H601 . 106.4 no
C61 . C60 . H601 . 106.2 no
C67 . C60 . H601 . 106.2 no
C60 . C61 . C62 . 124.02(15) yes
C60 . C61 . C66 . 117.80(15) yes
C62 . C61 . C66 . 118.13(16) yes
C61 . C62 . C63 . 120.64(18) yes
C61 . C62 . H621 . 120.0 no
C63 . C62 . H621 . 119.3 no
C62 . C63 . C64 . 120.54(19) yes
C62 . C63 . H631 . 119.9 no
C64 . C63 . H631 . 119.5 no
C63 . C64 . C65 . 119.38(18) yes
C63 . C64 . H641 . 120.0 no
C65 . C64 . H641 . 120.6 no
C64 . C65 . C66 . 120.29(18) yes
C64 . C65 . H651 . 119.9 no
C66 . C65 . H651 . 119.9 no
C61 . C66 . C65 . 121.00(18) yes
C61 . C66 . H661 . 119.4 no
C65 . C66 . H661 . 119.6 no
C60 . C67 . C68 . 121.74(15) yes
C60 . C67 . C72 . 119.67(16) yes
C68 . C67 . C72 . 118.59(17) yes
C67 . C68 . C69 . 120.82(19) yes
C67 . C68 . H681 . 119.4 no
C69 . C68 . H681 . 119.8 no
C68 . C69 . C70 . 120.0(2) yes
C68 . C69 . H691 . 119.9 no
C70 . C69 . H691 . 120.1 no
C69 . C70 . C71 . 120.1(2) yes
C69 . C70 . H701 . 119.9 no
C71 . C70 . H701 . 120.0 no
C70 . C71 . C72 . 120.1(2) yes
C70 . C71 . H711 . 119.8 no
C72 . C71 . H711 . 120.0 no
C71 . C72 . C67 . 120.3(2) yes
C71 . C72 . H721 . 120.1 no
C67 . C72 . H721 . 119.6 no
Nb1 . C73 . P1 . 123.09(8) yes
Nb1 . C73 . H731 . 106.0 no
P1 . C73 . H731 . 106.0 no
Nb1 . C73 . H732 . 105.9 no
P1 . C73 . H732 . 105.9 no
H731 . C73 . H732 . 109.5 no
P1 . C74 . C75 . 120.49(13) yes
P1 . C74 . C79 . 120.13(13) yes
C75 . C74 . C79 . 119.25(15) yes
C74 . C75 . C76 . 120.12(17) yes
C74 . C75 . H751 . 119.7 no
C76 . C75 . H751 . 120.1 no
C75 . C76 . C77 . 120.11(18) yes
C75 . C76 . H761 . 119.8 no
C77 . C76 . H761 . 120.1 no
C76 . C77 . C78 . 119.91(17) yes
C76 . C77 . H771 . 120.1 no
C78 . C77 . H771 . 120.0 no
C77 . C78 . C79 . 120.36(17) yes
C77 . C78 . H781 . 120.0 no
C79 . C78 . H781 . 119.6 no
C74 . C79 . C78 . 120.22(17) yes
C74 . C79 . H791 . 119.7 no
C78 . C79 . H791 . 120.1 no
P1 . C80 . C81 . 118.41(13) yes
P1 . C80 . C85 . 122.46(13) yes
C81 . C80 . C85 . 119.08(16) yes
C80 . C81 . C82 . 120.25(17) yes
C80 . C81 . H811 . 119.7 no
C82 . C81 . H811 . 120.0 no
C81 . C82 . C83 . 120.22(18) yes
C81 . C82 . H821 . 119.7 no
C83 . C82 . H821 . 120.1 no
C82 . C83 . C84 . 119.99(18) yes
C82 . C83 . H831 . 120.0 no
C84 . C83 . H831 . 120.0 no
C83 . C84 . C85 . 119.99(17) yes
C83 . C84 . H841 . 119.9 no
C85 . C84 . H841 . 120.1 no
C84 . C85 . C80 . 120.44(17) yes
C84 . C85 . H851 . 119.9 no
C80 . C85 . H851 . 119.7 no
P1 . C86 . C87 . 121.59(14) yes
P1 . C86 . C91 . 118.80(14) yes
C87 . C86 . C91 . 119.59(17) yes
C86 . C87 . C88 . 120.3(2) yes
C86 . C87 . H871 . 119.7 no
C88 . C87 . H871 . 120.0 no
C87 . C88 . C89 . 120.0(2) yes
C87 . C88 . H881 . 120.0 no
C89 . C88 . H881 . 120.0 no
C88 . C89 . C90 . 120.26(19) yes
C88 . C89 . H891 . 119.9 no
C90 . C89 . H891 . 119.9 no
C89 . C90 . C91 . 120.6(2) yes
C89 . C90 . H901 . 119.7 no
C91 . C90 . H901 . 119.7 no
C86 . C91 . C90 . 119.2(2) yes
C86 . C91 . H911 . 120.2 no
C90 . C91 . H911 . 120.5 no
Nb1 . C92 . H921 . 109.6 no
Nb1 . C92 . H922 . 109.2 no
H921 . C92 . H922 . 109.5 no
Nb1 . C92 . H923 . 109.6 no
H921 . C92 . H923 . 109.5 no
H922 . C92 . H923 . 109.5 no
Nb1 . C93 . H931 . 119.9 no
Nb1 . C93 . H932 . 120.1 no
H931 . C93 . H932 . 120.0 no
C43 . C441 . H4411 . 110.1 no
C43 . C441 . H4412 . 107.4 no
H4411 . C441 . H4412 . 109.5 no
C43 . C441 . H4413 . 110.9 no
H4411 . C441 . H4413 . 109.5 no
H4412 . C441 . H4413 . 109.5 no
C43 . C451 . H4511 . 110.3 no
C43 . C451 . H4512 . 107.4 no
H4511 . C451 . H4512 . 109.5 no
C43 . C451 . H4513 . 110.7 no
H4511 . C451 . H4513 . 109.5 no
H4512 . C451 . H4513 . 109.5 no
C43 . C461 . H4611 . 110.0 no
C43 . C461 . H4612 . 110.9 no
H4611 . C461 . H4612 . 109.5 no
C43 . C461 . H4613 . 107.5 no
H4611 . C461 . H4613 . 109.5 no
H4612 . C461 . H4613 . 109.5 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
O2 Nb1 O1 C1 -42.6(3) . . . . no
C73 Nb1 O1 C1 -131.47(19) . . . . no
C92 Nb1 O1 C1 8.76(19) . . . . no
C93 Nb1 O1 C1 119.73(19) . . . . no
O1 Nb1 O2 C37 51.5(3) . . . . no
C73 Nb1 O2 C37 140.20(19) . . . . no
C92 Nb1 O2 C37 -0.11(19) . . . . no
C93 Nb1 O2 C37 -110.78(19) . . . . no
O1 Nb1 C73 P1 -99.83(10) . . . . no
O2 Nb1 C73 P1 100.47(10) . . . . no
C92 Nb1 C73 P1 179.50(9) . . . . no
C93 Nb1 C73 P1 -0.31(12) . . . . no
C74 P1 C73 Nb1 -78.62(11) . . . . no
C80 P1 C73 Nb1 163.94(8) . . . . no
C86 P1 C73 Nb1 44.14(12) . . . . no
C73 P1 C74 C75 44.79(17) . . . . no
C73 P1 C74 C79 -131.14(15) . . . . no
C80 P1 C74 C75 167.02(15) . . . . no
C80 P1 C74 C79 -8.91(17) . . . . no
C86 P1 C74 C75 -78.42(16) . . . . no
C86 P1 C74 C79 105.66(15) . . . . no
C73 P1 C80 C81 36.11(17) . . . . no
C73 P1 C80 C85 -146.20(15) . . . . no
C74 P1 C80 C81 -83.87(16) . . . . no
C74 P1 C80 C85 93.81(16) . . . . no
C86 P1 C80 C81 158.70(14) . . . . no
C86 P1 C80 C85 -23.61(17) . . . . no
C73 P1 C86 C87 -137.44(16) . . . . no
C73 P1 C86 C91 40.98(17) . . . . no
C74 P1 C86 C87 -15.14(18) . . . . no
C74 P1 C86 C91 163.28(14) . . . . no
C80 P1 C86 C87 98.79(16) . . . . no
C80 P1 C86 C91 -82.79(16) . . . . no
Nb1 O1 C1 C2 -82.9(2) . . . . no
Nb1 O1 C1 C6 96.6(2) . . . . no
Nb1 O2 C37 C38 -87.9(2) . . . . no
Nb1 O2 C37 C42 92.6(2) . . . . no
O1 C1 C2 C3 176.95(14) . . . . no
O1 C1 C2 C11 -4.9(2) . . . . no
C6 C1 C2 C3 -2.6(2) . . . . no
C6 C1 C2 C11 175.58(16) . . . . no
O1 C1 C6 C5 -178.36(15) . . . . no
O1 C1 C6 C24 3.0(2) . . . . no
C2 C1 C6 C5 1.2(2) . . . . no
C2 C1 C6 C24 -177.48(15) . . . . no
C1 C2 C3 C4 2.0(3) . . . . no
C11 C2 C3 C4 -176.11(16) . . . . no
C1 C2 C11 C12 -88.40(19) . . . . no
C1 C2 C11 C18 145.94(16) . . . . no
C3 C2 C11 C12 89.7(2) . . . . no
C3 C2 C11 C18 -36.0(2) . . . . no
C2 C3 C4 C5 0.0(3) . . . . no
C2 C3 C4 C7 179.39(16) . . . . no
C3 C4 C5 C6 -1.5(3) . . . . no
C7 C4 C5 C6 179.11(16) . . . . no
C3 C4 C7 C8 57.6(2) . . . . no
C3 C4 C7 C9 -61.3(2) . . . . no
C3 C4 C7 C10 178.67(16) . . . . no
C5 C4 C7 C8 -122.97(19) . . . . no
C5 C4 C7 C9 118.05(19) . . . . no
C5 C4 C7 C10 -1.9(2) . . . . no
C4 C5 C6 C1 0.9(3) . . . . no
C4 C5 C6 C24 179.58(16) . . . . no
C1 C6 C24 C25 -148.62(15) . . . . no
C1 C6 C24 C31 84.78(19) . . . . no
C5 C6 C24 C25 32.7(2) . . . . no
C5 C6 C24 C31 -93.88(19) . . . . no
C2 C11 C12 C13 153.31(18) . . . . no
C2 C11 C12 C17 -32.1(3) . . . . no
C18 C11 C12 C13 -78.6(2) . . . . no
C18 C11 C12 C17 96.0(2) . . . . no
C2 C11 C18 C19 -100.4(2) . . . . no
C2 C11 C18 C23 82.6(2) . . . . no
C12 C11 C18 C19 132.3(2) . . . . no
C12 C11 C18 C23 -44.7(2) . . . . no
C11 C12 C13 C14 175.7(2) . . . . no
C17 C12 C13 C14 0.8(3) . . . . no
C11 C12 C17 C16 -173.2(2) . . . . no
C13 C12 C17 C16 1.5(3) . . . . no
C12 C13 C14 C15 -1.6(4) . . . . no
C13 C14 C15 C16 0.1(4) . . . . no
C14 C15 C16 C17 2.2(4) . . . . no
C15 C16 C17 C12 -3.0(4) . . . . no
C11 C18 C19 C20 -177.7(2) . . . . no
C23 C18 C19 C20 -0.6(3) . . . . no
C11 C18 C23 C22 179.1(2) . . . . no
C19 C18 C23 C22 2.1(3) . . . . no
C18 C19 C20 C21 -0.8(4) . . . . no
C19 C20 C21 C22 0.7(4) . . . . no
C20 C21 C22 C23 0.8(4) . . . . no
C21 C22 C23 C18 -2.2(4) . . . . no
C6 C24 C25 C26 80.65(19) . . . . no
C6 C24 C25 C30 -97.4(2) . . . . no
C31 C24 C25 C26 -151.92(16) . . . . no
C31 C24 C25 C30 30.1(2) . . . . no
C6 C24 C31 C32 -169.69(16) . . . . no
C6 C24 C31 C36 12.1(2) . . . . no
C25 C24 C31 C32 63.8(2) . . . . no
C25 C24 C31 C36 -114.34(19) . . . . no
C24 C25 C26 C27 -176.84(17) . . . . no
C30 C25 C26 C27 1.3(3) . . . . no
C24 C25 C30 C29 176.64(19) . . . . no
C26 C25 C30 C29 -1.4(3) . . . . no
C25 C26 C27 C28 -0.1(3) . . . . no
C26 C27 C28 C29 -0.9(3) . . . . no
C27 C28 C29 C30 0.7(4) . . . . no
C28 C29 C30 C25 0.4(3) . . . . no
C24 C31 C32 C33 -177.58(17) . . . . no
C36 C31 C32 C33 0.7(3) . . . . no
C24 C31 C36 C35 177.02(19) . . . . no
C32 C31 C36 C35 -1.2(3) . . . . no
C31 C32 C33 C34 0.4(3) . . . . no
C32 C33 C34 C35 -1.1(3) . . . . no
C33 C34 C35 C36 0.6(4) . . . . no
C34 C35 C36 C31 0.5(4) . . . . no
O2 C37 C38 C39 -178.93(14) . . . . no
O2 C37 C38 C47 -0.5(2) . . . . no
C42 C37 C38 C39 0.5(2) . . . . no
C42 C37 C38 C47 179.01(15) . . . . no
O2 C37 C42 C41 -179.65(14) . . . . no
O2 C37 C42 C60 2.6(2) . . . . no
C38 C37 C42 C41 0.9(2) . . . . no
C38 C37 C42 C60 -176.86(15) . . . . no
C37 C38 C39 C40 -0.6(3) . . . . no
C47 C38 C39 C40 -179.03(16) . . . . no
C37 C38 C47 C48 157.35(15) . . . . no
C37 C38 C47 C54 -75.3(2) . . . . no
C39 C38 C47 C48 -24.2(2) . . . . no
C39 C38 C47 C54 103.12(19) . . . . no
C38 C39 C40 C41 -0.8(3) . . . . no
C38 C39 C40 C43 -179.57(15) . . . . no
C39 C40 C41 C42 2.3(3) . . . . no
C43 C40 C41 C42 -178.90(15) . . . . no
C39 C40 C43 C44 -27.2(4) . . . . no
C39 C40 C43 C45 -147.0(4) . . . . no
C39 C40 C43 C46 92.8(4) . . . . no
C41 C40 C43 C44 154.1(3) . . . . no
C41 C40 C43 C45 34.3(4) . . . . no
C41 C40 C43 C46 -85.9(4) . . . . no
C40 C41 C42 C37 -2.4(3) . . . . no
C40 C41 C42 C60 175.32(16) . . . . no
C37 C42 C60 C61 98.71(18) . . . . no
C37 C42 C60 C67 -134.43(16) . . . . no
C41 C42 C60 C61 -79.0(2) . . . . no
C41 C42 C60 C67 47.9(2) . . . . no
C38 C47 C48 C49 -82.9(2) . . . . no
C38 C47 C48 C53 92.6(2) . . . . no
C54 C47 C48 C49 149.33(17) . . . . no
C54 C47 C48 C53 -35.3(2) . . . . no
C38 C47 C54 C55 179.37(16) . . . . no
C38 C47 C54 C59 1.1(2) . . . . no
C48 C47 C54 C55 -54.1(2) . . . . no
C48 C47 C54 C59 127.64(18) . . . . no
C47 C48 C49 C50 174.67(19) . . . . no
C53 C48 C49 C50 -0.9(3) . . . . no
C47 C48 C53 C52 -173.51(17) . . . . no
C49 C48 C53 C52 2.0(3) . . . . no
C48 C49 C50 C51 -1.1(3) . . . . no
C49 C50 C51 C52 2.0(4) . . . . no
C50 C51 C52 C53 -0.9(3) . . . . no
C51 C52 C53 C48 -1.1(3) . . . . no
C47 C54 C55 C56 -179.11(19) . . . . no
C59 C54 C55 C56 -0.7(3) . . . . no
C47 C54 C59 C58 177.91(18) . . . . no
C55 C54 C59 C58 -0.4(3) . . . . no
C54 C55 C56 C57 1.3(3) . . . . no
C55 C56 C57 C58 -0.7(4) . . . . no
C56 C57 C58 C59 -0.5(3) . . . . no
C57 C58 C59 C54 1.0(3) . . . . no
C42 C60 C61 C62 25.1(2) . . . . no
C42 C60 C61 C66 -157.41(16) . . . . no
C67 C60 C61 C62 -103.72(19) . . . . no
C67 C60 C61 C66 73.8(2) . . . . no
C42 C60 C67 C68 -77.4(2) . . . . no
C42 C60 C67 C72 103.78(19) . . . . no
C61 C60 C67 C68 51.6(2) . . . . no
C61 C60 C67 C72 -127.24(18) . . . . no
C60 C61 C62 C63 175.91(17) . . . . no
C66 C61 C62 C63 -1.6(3) . . . . no
C60 C61 C66 C65 -176.18(17) . . . . no
C62 C61 C66 C65 1.5(3) . . . . no
C61 C62 C63 C64 0.7(3) . . . . no
C62 C63 C64 C65 0.3(3) . . . . no
C63 C64 C65 C66 -0.4(3) . . . . no
C64 C65 C66 C61 -0.5(3) . . . . no
C60 C67 C68 C69 179.28(17) . . . . no
C72 C67 C68 C69 -1.9(3) . . . . no
C60 C67 C72 C71 179.08(18) . . . . no
C68 C67 C72 C71 0.2(3) . . . . no
C67 C68 C69 C70 2.0(3) . . . . no
C68 C69 C70 C71 -0.3(3) . . . . no
C69 C70 C71 C72 -1.3(4) . . . . no
C70 C71 C72 C67 1.4(3) . . . . no
P1 C74 C75 C76 -174.25(15) . . . . no
C79 C74 C75 C76 1.7(3) . . . . no
P1 C74 C79 C78 174.80(15) . . . . no
C75 C74 C79 C78 -1.2(3) . . . . no
C74 C75 C76 C77 -1.0(3) . . . . no
C75 C76 C77 C78 -0.3(3) . . . . no
C76 C77 C78 C79 0.9(3) . . . . no
C77 C78 C79 C74 -0.1(3) . . . . no
P1 C80 C81 C82 177.80(16) . . . . no
C85 C80 C81 C82 0.0(3) . . . . no
P1 C80 C85 C84 -178.75(15) . . . . no
C81 C80 C85 C84 -1.1(3) . . . . no
C80 C81 C82 C83 0.9(3) . . . . no
C81 C82 C83 C84 -0.8(3) . . . . no
C82 C83 C84 C85 -0.3(3) . . . . no
C83 C84 C85 C80 1.2(3) . . . . no
P1 C86 C87 C88 177.22(16) . . . . no
C91 C86 C87 C88 -1.2(3) . . . . no
P1 C86 C91 C90 -176.59(16) . . . . no
C87 C86 C91 C90 1.9(3) . . . . no
C86 C87 C88 C89 -0.3(3) . . . . no
C87 C88 C89 C90 1.0(3) . . . . no
C88 C89 C90 C91 -0.3(4) . . . . no
C89 C90 C91 C86 -1.1(3) . . . . no

_iucr_refine_instruction_details_constraints 
;
#
# Punched on 17/07/13 at 11:55:30
#
#LIST     12                                                                    
BLOCK 
CONT SCALE 
CONT NB   (    1 ,X'S,U'S)  UNTIL C    (   43 ) 
CONT C    (   44 ,X'S,U'S)  UNTIL C    (   46 ) 
CONT C    (   47 ,X'S,U'S)  UNTIL C    (   93 ) 
CONT C    (  441 ,X'S,U'S)  UNTIL C    (  461 ) 
SUMFIX PART(1001,OCC) AND PART(1002,OCC) 
RIDE C   (   3,X'S) H   (  31,X'S) 
RIDE C   (   5,X'S) H   (  51,X'S) 
RIDE C   (   8,X'S) H   (  81,X'S) H   (  82,X'S) H   (  83,X'S) 
RIDE C   (   9,X'S) H   (  91,X'S) H   (  92,X'S) H   (  93,X'S) 
RIDE C   (  10,X'S) H   ( 101,X'S) H   ( 102,X'S) H   ( 103,X'S) 
RIDE C   (  11,X'S) H   ( 111,X'S) 
RIDE C   (  13,X'S) H   ( 131,X'S) 
RIDE C   (  14,X'S) H   ( 141,X'S) 
RIDE C   (  15,X'S) H   ( 151,X'S) 
RIDE C   (  16,X'S) H   ( 161,X'S) 
RIDE C   (  17,X'S) H   ( 171,X'S) 
RIDE C   (  19,X'S) H   ( 191,X'S) 
RIDE C   (  20,X'S) H   ( 201,X'S) 
RIDE C   (  21,X'S) H   ( 211,X'S) 
RIDE C   (  22,X'S) H   ( 221,X'S) 
RIDE C   (  23,X'S) H   ( 231,X'S) 
RIDE C   (  24,X'S) H   ( 241,X'S) 
RIDE C   (  26,X'S) H   ( 261,X'S) 
RIDE C   (  27,X'S) H   ( 271,X'S) 
RIDE C   (  28,X'S) H   ( 281,X'S) 
RIDE C   (  29,X'S) H   ( 291,X'S) 
RIDE C   (  30,X'S) H   ( 301,X'S) 
RIDE C   (  32,X'S) H   ( 321,X'S) 
RIDE C   (  33,X'S) H   ( 331,X'S) 
RIDE C   (  34,X'S) H   ( 341,X'S) 
RIDE C   (  35,X'S) H   ( 351,X'S) 
RIDE C   (  36,X'S) H   ( 361,X'S) 
RIDE C   (  39,X'S) H   ( 391,X'S) 
RIDE C   (  41,X'S) H   ( 411,X'S) 
RIDE C   (  44,X'S) H   ( 441,X'S) H   ( 442,X'S) H   ( 443,X'S) 
RIDE C   (  45,X'S) H   ( 451,X'S) H   ( 452,X'S) H   ( 453,X'S) 
RIDE C   (  46,X'S) H   ( 461,X'S) H   ( 462,X'S) H   ( 463,X'S) 
RIDE C   (  47,X'S) H   ( 471,X'S) 
RIDE C   (  49,X'S) H   ( 491,X'S) 
RIDE C   (  50,X'S) H   ( 501,X'S) 
RIDE C   (  51,X'S) H   ( 511,X'S) 
RIDE C   (  52,X'S) H   ( 521,X'S) 
RIDE C   (  53,X'S) H   ( 531,X'S) 
RIDE C   (  55,X'S) H   ( 551,X'S) 
RIDE C   (  56,X'S) H   ( 561,X'S) 
RIDE C   (  57,X'S) H   ( 571,X'S) 
RIDE C   (  58,X'S) H   ( 581,X'S) 
RIDE C   (  59,X'S) H   ( 591,X'S) 
RIDE C   (  60,X'S) H   ( 601,X'S) 
RIDE C   (  62,X'S) H   ( 621,X'S) 
RIDE C   (  63,X'S) H   ( 631,X'S) 
RIDE C   (  64,X'S) H   ( 641,X'S) 
RIDE C   (  65,X'S) H   ( 651,X'S) 
RIDE C   (  66,X'S) H   ( 661,X'S) 
RIDE C   (  68,X'S) H   ( 681,X'S) 
RIDE C   (  69,X'S) H   ( 691,X'S) 
RIDE C   (  70,X'S) H   ( 701,X'S) 
RIDE C   (  71,X'S) H   ( 711,X'S) 
RIDE C   (  72,X'S) H   ( 721,X'S) 
RIDE C   (  73,X'S) H   ( 731,X'S) H   ( 732,X'S) 
RIDE C   (  75,X'S) H   ( 751,X'S) 
RIDE C   (  76,X'S) H   ( 761,X'S) 
RIDE C   (  77,X'S) H   ( 771,X'S) 
RIDE C   (  78,X'S) H   ( 781,X'S) 
RIDE C   (  79,X'S) H   ( 791,X'S) 
RIDE C   (  81,X'S) H   ( 811,X'S) 
RIDE C   (  82,X'S) H   ( 821,X'S) 
RIDE C   (  83,X'S) H   ( 831,X'S) 
RIDE C   (  84,X'S) H   ( 841,X'S) 
RIDE C   (  85,X'S) H   ( 851,X'S) 
RIDE C   (  87,X'S) H   ( 871,X'S) 
RIDE C   (  88,X'S) H   ( 881,X'S) 
RIDE C   (  89,X'S) H   ( 891,X'S) 
RIDE C   (  90,X'S) H   ( 901,X'S) 
RIDE C   (  91,X'S) H   ( 911,X'S) 
RIDE C   (  92,X'S) H   ( 921,X'S) H   ( 922,X'S) H   ( 923,X'S) 
RIDE C   (  93,X'S) H   ( 931,X'S) H   ( 932,X'S) 
RIDE C   ( 441,X'S) H   (4411,X'S) H   (4412,X'S) H   (4413,X'S) 
RIDE C   ( 451,X'S) H   (4511,X'S) H   (4512,X'S) H   (4513,X'S) 
RIDE C   ( 461,X'S) H   (4611,X'S) H   (4612,X'S) H   (4613,X'S) 
END                                                                             
;


_iucr_refine_instruction_details_restraints 
;
#
# Punched on 17/07/13 at 11:55:30
#
#LIST     16                                                                    
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
SAME 0.01, 0.1 
CONT C(43) C(40) C(44) C(45) C(46) AND 
CONT C(43) C(40) C(441) C(451) C(461) AND 
CONT C(43) C(40) C(45) C(46) C(44) AND 
CONT C(43) C(40) C(451) C(461) C(441) 
U(IJ)'S  0.0, 0.007000 = C(451) TO C(461) 
U(IJ)'S  0.0, 0.007000 = C(44) TO C(441) 
U(IJ)'S  0.0, 0.007000 = C(46) TO C(461) 
U(IJ)'S  0.0, 0.007000 = C(45) TO C(451) 
END                                                                             
;
_database_code_depnum_ccdc_archive 'CCDC 980859'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_13032
_audit_creation_date             13-05-15
_audit_creation_method           CRYSTALS_ver_14.40

_oxford_structure_analysis_title '13032 in P2(1)'
_chemical_name_systematic        ?
_chemical_melting_point          ?
_cell_length_a                   14.8662(16)
_cell_length_b                   39.237(4)
_cell_length_c                   15.5681(16)
_cell_angle_alpha                90
_cell_angle_beta                 102.424(5)
_cell_angle_gamma                90
_cell_volume                     8868.3(16)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21 '
_symmetry_space_group_name_Hall  ?
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y+1/2,-z

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.1023 0.0942 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Nb -2.0727 0.6215 17.6142 1.1887 12.0144 11.7660 4.0418 0.2048 3.5335 69.7957
3.7559 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            4

# Given Formula = C110 H104.50 Nb1 O3 P1 
# Dc =      1.20 Fooo =   3378.00 Mu =      2.06 M =   3196.84
# Found Formula = C110.00 H104.50 Nb1 O3 P1 
# Dc =      1.20 FOOO =   3378.00 Mu =      2.06 M =   3196.86

_chemical_formula_sum            'C110.00 H104.50 Nb1 O3 P1'
_chemical_formula_moiety         'C110.00 H104.50 Nb1 O3 P1'
_chemical_compound_source        ?
_chemical_formula_weight         1598.43


_cell_measurement_reflns_used    9235
_cell_measurement_theta_min      3
_cell_measurement_theta_max      25
_cell_measurement_temperature    150

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_min          0.102
_exptl_crystal_size_mid          0.309
_exptl_crystal_size_max          0.462

_exptl_crystal_density_diffrn    1.197
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             3378.000
_exptl_absorpt_coefficient_mu    0.206

# Sheldrick geometric approximatio 0.94 0.98 
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
; 
 Analytical Absorption (De Meulenaer & Tompa, 1965) 
;
_exptl_absorpt_correction_T_min  0.94
_exptl_absorpt_correction_T_max  0.98
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       'φ & ω scans'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      150
_diffrn_reflns_number            58726
_reflns_number_total             27140
_diffrn_reflns_av_R_equivalents  0.030
# Number of reflections without Friedels Law is 27140 
# Number of reflections with Friedels Law is 15733 
# Theoretical number of reflections is about 15906 


_diffrn_reflns_theta_min         1.038
_diffrn_reflns_theta_max         25.162
_diffrn_measured_fraction_theta_max 0.988

_diffrn_reflns_theta_full        25.162
_diffrn_measured_fraction_theta_full 0.988


_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       18
_reflns_limit_h_min              -17
_reflns_limit_h_max              17
_reflns_limit_k_min              -46
_reflns_limit_k_max              43
_reflns_limit_l_min              0
_reflns_limit_l_max              18

_oxford_diffrn_Wilson_B_factor   2.02
_oxford_diffrn_Wilson_scale      272.27

_atom_sites_solution_primary     Other #heavy,direct,difmap,geom
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.57
_refine_diff_density_max         0.65


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>0.0\s(I)
_refine_ls_number_reflns         27007
_refine_ls_number_restraints     363
_refine_ls_number_parameters     1984
_oxford_refine_ls_R_factor_ref   0.0551
_refine_ls_wR_factor_ref         0.1235
_refine_ls_goodness_of_fit_ref   0.9776
_refine_ls_shift/su_max          0.0236343
_refine_ls_shift/su_mean         0.0014162


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        27007
_refine_ls_R_factor_all          0.0551
_refine_ls_wR_factor_all         0.1235

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                23424
_refine_ls_R_factor_gt           0.0479
_refine_ls_wR_factor_gt          0.1190

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration unk


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.06P)² +10.90P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Nb1 Nb 0.59050(2) 0.672125(19) 0.46482(2) 0.0191 1.0000 Uani . . . . . .
Nb2 Nb 0.88398(2) 0.549060(18) 0.03451(2) 0.0204 1.0000 Uani . . . . . .
P1 P 0.51457(7) 0.72555(3) 0.27892(7) 0.0225 1.0000 Uani . . . . . .
P2 P 0.96248(8) 0.49591(3) 0.22158(7) 0.0260 1.0000 Uani D . . . . .
O1 O 0.6464(2) 0.71141(8) 0.53037(19) 0.0254 1.0000 Uani . . . . . .
O2 O 0.49731(18) 0.63641(7) 0.43205(19) 0.0221 1.0000 Uani . . . . . .
O3 O 0.6760(2) 0.65749(8) 0.41613(19) 0.0275 1.0000 Uani . . . . . .
O4 O 0.97879(19) 0.58389(8) 0.06541(19) 0.0228 1.0000 Uani . . . . . .
O5 O 0.8266(2) 0.50928(8) -0.02946(19) 0.0286 1.0000 Uani . . . . . .
O6 O 0.7996(2) 0.56401(8) 0.0839(2) 0.0296 1.0000 Uani . . . . . .
C1 C 0.6895(3) 0.73070(11) 0.5998(3) 0.0236 1.0000 Uani . . . . . .
C2 C 0.6376(3) 0.74857(12) 0.6494(3) 0.0255 1.0000 Uani . . . . . .
C3 C 0.6839(3) 0.77131(12) 0.7138(3) 0.0318 1.0000 Uani . . . . . .
C4 C 0.7784(3) 0.77591(12) 0.7309(3) 0.0309 1.0000 Uani . . . . . .
C5 C 0.8281(3) 0.75645(13) 0.6833(3) 0.0307 1.0000 Uani . . . . . .
C6 C 0.7856(3) 0.73344(12) 0.6181(3) 0.0269 1.0000 Uani . . . . . .
C7 C 0.8297(4) 0.80151(14) 0.7985(3) 0.0397 1.0000 Uani . . . . . .
C8 C 0.7650(5) 0.81875(18) 0.8490(4) 0.0669 1.0000 Uani . . . . . .
C9 C 0.8773(4) 0.82765(17) 0.7524(4) 0.0603 1.0000 Uani . . . . . .
C10 C 0.9018(5) 0.78247(18) 0.8674(4) 0.0628 1.0000 Uani . . . . . .
C11 C 0.5342(3) 0.74404(13) 0.6339(3) 0.0320 1.0000 Uani . . . . . .
C12 C 0.5034(3) 0.74068(14) 0.7214(3) 0.0402 1.0000 Uani . . . . . .
C13 C 0.5052(4) 0.70876(16) 0.7611(4) 0.0452 1.0000 Uani . . . . . .
C14 C 0.4797(5) 0.7043(2) 0.8395(4) 0.0679 1.0000 Uani . . . . . .
C15 C 0.4518(5) 0.7319(2) 0.8813(5) 0.0740 1.0000 Uani . . . . . .
C16 C 0.4496(5) 0.7638(3) 0.8440(5) 0.0857 1.0000 Uani . . . . . .
C17 C 0.4755(5) 0.76828(18) 0.7639(4) 0.0668 1.0000 Uani . . . . . .
C18 C 0.4783(4) 0.76944(14) 0.5689(4) 0.0382 1.0000 Uani . . . . . .
C19 C 0.3845(4) 0.76805(19) 0.5501(4) 0.0597 1.0000 Uani . . . . . .
C20 C 0.3312(5) 0.7892(2) 0.4902(5) 0.0801 1.0000 Uani . . . . . .
C21 C 0.3733(5) 0.8129(2) 0.4448(5) 0.0741 1.0000 Uani . . . . . .
C22 C 0.4671(5) 0.81459(17) 0.4607(5) 0.0663 1.0000 Uani . . . . . .
C23 C 0.5197(4) 0.79255(14) 0.5247(4) 0.0466 1.0000 Uani . . . . . .
C24 C 0.8431(3) 0.70978(12) 0.5738(3) 0.0268 1.0000 Uani . . . . . .
C25 C 0.9299(3) 0.72725(13) 0.5598(3) 0.0318 1.0000 Uani . . . . . .
C26 C 0.9216(5) 0.75824(16) 0.5140(4) 0.0580 1.0000 Uani . . . . . .
C27 C 1.0009(6) 0.7747(2) 0.5025(6) 0.0849 1.0000 Uani . . . . . .
C28 C 1.0860(6) 0.7608(2) 0.5297(7) 0.0957 1.0000 Uani . . . . . .
C29 C 1.0939(4) 0.7311(2) 0.5744(6) 0.0767 1.0000 Uani . . . . . .
C30 C 1.0176(4) 0.71481(16) 0.5892(4) 0.0527 1.0000 Uani . . . . . .
C31 C 0.8629(3) 0.67591(12) 0.6228(3) 0.0265 1.0000 Uani . . . . . .
C32 C 0.8952(3) 0.67498(15) 0.7136(3) 0.0367 1.0000 Uani . . . . . .
C33 C 0.9193(4) 0.64466(16) 0.7571(4) 0.0481 1.0000 Uani . . . . . .
C34 C 0.9075(4) 0.61427(15) 0.7099(4) 0.0468 1.0000 Uani . . . . . .
C35 C 0.8731(3) 0.61479(14) 0.6210(3) 0.0384 1.0000 Uani . . . . . .
C36 C 0.8515(3) 0.64527(12) 0.5762(3) 0.0269 1.0000 Uani . . . . . .
C37 C 0.4585(3) 0.60789(11) 0.4569(3) 0.0196 1.0000 Uani . . . . . .
C38 C 0.4997(3) 0.57576(11) 0.4531(3) 0.0210 1.0000 Uani . . . . . .
C39 C 0.4556(3) 0.54721(13) 0.4763(3) 0.0247 1.0000 Uani . . . . . .
C40 C 0.3746(2) 0.54871(10) 0.5050(2) 0.0268 1.0000 Uani D . . . . .
C41 C 0.3362(3) 0.58089(12) 0.5112(3) 0.0239 1.0000 Uani . . . . . .
C42 C 0.3764(3) 0.61057(12) 0.4866(3) 0.0238 1.0000 Uani . . . . . .
C43 C 0.3246(4) 0.51702(11) 0.5316(4) 0.0339 0.69(3) Uani D . P 1 3 .
C44 C 0.3627(7) 0.48435(15) 0.5001(7) 0.0526 0.69(3) Uani D U P 1 3 .
C45 C 0.3421(11) 0.5163(2) 0.6331(5) 0.0552 0.69(3) Uani D U P 1 3 .
C46 C 0.2208(4) 0.5193(2) 0.4946(11) 0.0521 0.69(3) Uani D . P 1 3 .
C47 C 0.5889(3) 0.57250(11) 0.4196(3) 0.0216 1.0000 Uani . . . . . .
C48 C 0.6514(3) 0.54502(12) 0.4706(3) 0.0253 1.0000 Uani . . . . . .
C49 C 0.6868(3) 0.55007(16) 0.5598(3) 0.0390 1.0000 Uani . . . . . .
C50 C 0.7439(4) 0.52523(15) 0.6085(4) 0.0451 1.0000 Uani . . . . . .
C51 C 0.7653(3) 0.49619(15) 0.5697(4) 0.0442 1.0000 Uani . . . . . .
C52 C 0.7313(4) 0.49138(14) 0.4808(4) 0.0442 1.0000 Uani . . . . . .
C53 C 0.6741(3) 0.51568(12) 0.4320(3) 0.0322 1.0000 Uani . . . . . .
C54 C 0.5717(3) 0.56686(11) 0.3206(3) 0.0250 1.0000 Uani . . . . . .
C55 C 0.6400(3) 0.57603(13) 0.2768(3) 0.0344 1.0000 Uani . . . . . .
C56 C 0.6304(4) 0.56832(14) 0.1875(4) 0.0417 1.0000 Uani . . . . . .
C57 C 0.5526(4) 0.55215(15) 0.1423(3) 0.0423 1.0000 Uani . . . . . .
C58 C 0.4838(4) 0.54380(14) 0.1842(3) 0.0434 1.0000 Uani . . . . . .
C59 C 0.4936(3) 0.55107(14) 0.2734(3) 0.0312 1.0000 Uani . . . . . .
C60 C 0.3359(3) 0.64581(11) 0.4968(3) 0.0257 1.0000 Uani . . . . . .
C61 C 0.2741(3) 0.64630(12) 0.5628(3) 0.0275 1.0000 Uani . . . . . .
C62 C 0.1820(3) 0.63676(13) 0.5405(3) 0.0366 1.0000 Uani . . . . . .
C63 C 0.1287(3) 0.63599(14) 0.6022(4) 0.0429 1.0000 Uani . . . . . .
C64 C 0.1648(4) 0.64551(17) 0.6875(4) 0.0528 1.0000 Uani . . . . . .
C65 C 0.2553(4) 0.6556(2) 0.7101(4) 0.0650 1.0000 Uani . . . . . .
C66 C 0.3094(3) 0.65572(16) 0.6501(3) 0.0473 1.0000 Uani . . . . . .
C67 C 0.2888(3) 0.66219(11) 0.4104(3) 0.0288 1.0000 Uani . . . . . .
C68 C 0.2804(3) 0.64698(13) 0.3288(3) 0.0335 1.0000 Uani . . . . . .
C69 C 0.2397(3) 0.66455(15) 0.2524(4) 0.0440 1.0000 Uani . . . . . .
C70 C 0.2065(4) 0.69667(18) 0.2562(4) 0.0573 1.0000 Uani . . . . . .
C71 C 0.2121(4) 0.71215(17) 0.3368(5) 0.0618 1.0000 Uani . . . . . .
C72 C 0.2532(4) 0.69550(14) 0.4131(4) 0.0439 1.0000 Uani . . . . . .
C73 C 0.4914(3) 0.71047(11) 0.3771(3) 0.0241 1.0000 Uani . . . . . .
C74 C 0.4273(3) 0.75446(12) 0.2232(3) 0.0288 1.0000 Uani . . . . . .
C75 C 0.4294(4) 0.76793(15) 0.1399(4) 0.0485 1.0000 Uani . . . . . .
C76 C 0.3608(5) 0.79014(16) 0.0971(4) 0.0597 1.0000 Uani . . . . . .
C77 C 0.2917(4) 0.79927(15) 0.1372(4) 0.0549 1.0000 Uani . . . . . .
C78 C 0.2888(4) 0.78668(16) 0.2170(5) 0.0625 1.0000 Uani . . . . . .
C79 C 0.3567(4) 0.76456(15) 0.2591(4) 0.0498 1.0000 Uani . . . . . .
C80 C 0.6215(3) 0.74833(12) 0.2933(3) 0.0287 1.0000 Uani . . . . . .
C81 C 0.6220(4) 0.78430(13) 0.2916(4) 0.0407 1.0000 Uani . . . . . .
C82 C 0.7038(4) 0.80123(15) 0.2969(4) 0.0524 1.0000 Uani . . . . . .
C83 C 0.7853(4) 0.78389(17) 0.3027(4) 0.0524 1.0000 Uani . . . . . .
C84 C 0.7855(3) 0.74830(15) 0.3055(4) 0.0439 1.0000 Uani . . . . . .
C85 C 0.7046(3) 0.73077(15) 0.3022(3) 0.0366 1.0000 Uani . . . . . .
C86 C 0.5198(3) 0.69139(12) 0.2035(3) 0.0266 1.0000 Uani . . . . . .
C87 C 0.4739(3) 0.66087(11) 0.2115(3) 0.0296 1.0000 Uani . . . . . .
C88 C 0.4734(4) 0.63497(14) 0.1505(3) 0.0411 1.0000 Uani . . . . . .
C89 C 0.5189(4) 0.63936(15) 0.0827(4) 0.0462 1.0000 Uani . . . . . .
C90 C 0.5654(4) 0.66900(17) 0.0756(3) 0.0436 1.0000 Uani . . . . . .
C91 C 0.5653(4) 0.69517(15) 0.1350(3) 0.0404 1.0000 Uani . . . . . .
C92 C 0.6074(3) 0.64871(12) 0.5978(3) 0.0238 1.0000 Uani . . . . . .
C93 C 1.0200(3) 0.61256(11) 0.0442(3) 0.0214 1.0000 Uani . . . . . .
C94 C 1.1017(3) 0.61019(11) 0.0133(3) 0.0211 1.0000 Uani . . . . . .
C95 C 1.1434(3) 0.63974(13) -0.0068(3) 0.0278 1.0000 Uani . . . . . .
C96 C 1.1063(3) 0.67236(13) 0.0002(3) 0.0262 1.0000 Uani . . . . . .
C97 C 1.0246(3) 0.67379(13) 0.0279(3) 0.0269 1.0000 Uani . . . . . .
C98 C 0.9791(3) 0.64472(11) 0.0509(3) 0.0229 1.0000 Uani . . . . . .
C99 C 1.1552(3) 0.70395(13) -0.0259(3) 0.0353 1.0000 Uani . . . . . .
C100 C 1.1402(5) 0.70478(16) -0.1256(4) 0.0611 1.0000 Uani . U . . . .
C101 C 1.2574(4) 0.70351(15) 0.0145(5) 0.0657 1.0000 Uani . . . . . .
C102 C 1.1161(4) 0.73702(13) 0.0022(4) 0.0454 1.0000 Uani . U . . . .
C103 C 1.1408(3) 0.57490(12) 0.0015(3) 0.0270 1.0000 Uani . . . . . .
C104 C 1.1857(3) 0.55677(12) 0.0857(3) 0.0301 1.0000 Uani . . . . . .
C105 C 1.1972(3) 0.57121(14) 0.1686(3) 0.0359 1.0000 Uani . . . . . .
C106 C 1.2356(4) 0.55255(18) 0.2430(4) 0.0519 1.0000 Uani . . . . . .
C107 C 1.2629(4) 0.51920(17) 0.2361(4) 0.0559 1.0000 Uani . . . . . .
C108 C 1.2523(5) 0.50453(16) 0.1539(5) 0.0598 1.0000 Uani . . . . . .
C109 C 1.2137(4) 0.52324(14) 0.0794(4) 0.0468 1.0000 Uani . . . . . .
C110 C 1.2040(3) 0.57535(13) -0.0637(3) 0.0301 1.0000 Uani . . . . . .
C111 C 1.1701(4) 0.56808(16) -0.1506(3) 0.0468 1.0000 Uani . . . . . .
C112 C 1.2259(4) 0.5694(2) -0.2117(4) 0.0608 1.0000 Uani . . . . . .
C113 C 1.3169(4) 0.57870(18) -0.1860(4) 0.0565 1.0000 Uani . . . . . .
C114 C 1.3523(4) 0.58537(16) -0.0982(4) 0.0461 1.0000 Uani . . . . . .
C115 C 1.2965(3) 0.58329(13) -0.0369(3) 0.0355 1.0000 Uani . . . . . .
C116 C 0.8893(3) 0.64778(11) 0.0810(3) 0.0258 1.0000 Uani . . . . . .
C117 C 0.9022(3) 0.65305(11) 0.1800(3) 0.0254 1.0000 Uani . . . . . .
C118 C 0.9782(3) 0.66993(15) 0.2289(3) 0.0352 1.0000 Uani . . . . . .
C119 C 0.9832(4) 0.67764(14) 0.3175(3) 0.0417 1.0000 Uani . . . . . .
C120 C 0.9115(4) 0.66787(16) 0.3560(4) 0.0486 1.0000 Uani . . . . . .
C121 C 0.8378(4) 0.65032(15) 0.3091(4) 0.0456 1.0000 Uani . . . . . .
C122 C 0.8331(3) 0.64321(13) 0.2212(3) 0.0358 1.0000 Uani . . . . . .
C123 C 0.8274(3) 0.67560(13) 0.0301(3) 0.0268 1.0000 Uani . . . . . .
C124 C 0.7934(3) 0.67178(16) -0.0603(3) 0.0390 1.0000 Uani . . . . . .
C125 C 0.7373(4) 0.69552(16) -0.1097(4) 0.0509 1.0000 Uani . . . . . .
C126 C 0.7129(4) 0.72465(14) -0.0698(4) 0.0458 1.0000 Uani . . . . . .
C127 C 0.7458(4) 0.72932(14) 0.0189(4) 0.0445 1.0000 Uani . . . . . .
C128 C 0.8026(3) 0.70539(12) 0.0681(4) 0.0363 1.0000 Uani . . . . . .
C129 C 0.7829(3) 0.48930(12) -0.0958(3) 0.0265 1.0000 Uani . . . . . .
C130 C 0.6877(3) 0.48702(11) -0.1140(3) 0.0249 1.0000 Uani . . . . . .
C131 C 0.6446(3) 0.46383(12) -0.1772(3) 0.0292 1.0000 Uani . . . . . .
C132 C 0.6938(3) 0.44378(13) -0.2260(3) 0.0327 1.0000 Uani . . . . . .
C133 C 0.7873(3) 0.44802(13) -0.2101(3) 0.0311 1.0000 Uani . . . . . .
C134 C 0.8346(3) 0.47051(12) -0.1453(3) 0.0275 1.0000 Uani . . . . . .
C135 C 0.6406(4) 0.41900(14) -0.2961(4) 0.0425 1.0000 Uani . . . . . .
C136 C 0.5681(4) 0.43921(18) -0.3594(4) 0.0599 1.0000 Uani . . . . . .
C137 C 0.5952(5) 0.39154(16) -0.2518(4) 0.0671 1.0000 Uani . . . . . .
C138 C 0.7023(5) 0.40266(18) -0.3507(4) 0.0658 1.0000 Uani . . . . . .
C139 C 0.6308(3) 0.51067(12) -0.0692(3) 0.0275 1.0000 Uani . . . . . .
C140 C 0.6142(3) 0.54454(12) -0.1187(3) 0.0261 1.0000 Uani . . . . . .
C141 C 0.6241(3) 0.57489(12) -0.0735(3) 0.0305 1.0000 Uani . . . . . .
C142 C 0.6066(4) 0.60617(13) -0.1160(3) 0.0378 1.0000 Uani . . . . . .
C143 C 0.5777(4) 0.60698(16) -0.2067(4) 0.0528 1.0000 Uani . . . . . .
C144 C 0.5679(4) 0.57695(16) -0.2523(4) 0.0482 1.0000 Uani . . . . . .
C145 C 0.5862(3) 0.54582(16) -0.2100(3) 0.0391 1.0000 Uani . . . . . .
C146 C 0.5421(3) 0.49448(13) -0.0563(3) 0.0351 1.0000 Uani . . . . . .
C147 C 0.4561(4) 0.50610(16) -0.0963(4) 0.0510 1.0000 Uani . U . . . .
C148 C 0.3779(5) 0.49034(19) -0.0803(6) 0.0781 1.0000 Uani . U . . . .
C149 C 0.3833(6) 0.4632(2) -0.0247(6) 0.0910 1.0000 Uani . . . . . .
C150 C 0.4702(6) 0.4508(2) 0.0147(6) 0.0876 1.0000 Uani . U . . . .
C151 C 0.5483(4) 0.46617(17) -0.0006(4) 0.0566 1.0000 Uani . U . . . .
C152 C 0.9379(3) 0.47445(12) -0.1301(3) 0.0294 1.0000 Uani . . . . . .
C153 C 0.9711(3) 0.47699(14) -0.2154(3) 0.0379 1.0000 Uani . . . . . .
C154 C 0.9742(4) 0.50828(17) -0.2538(4) 0.0478 1.0000 Uani . . . . . .
C155 C 1.0003(4) 0.5131(2) -0.3337(4) 0.0668 1.0000 Uani . . . . . .
C156 C 1.0267(5) 0.4835(3) -0.3747(5) 0.0907 1.0000 Uani . . . . . .
C157 C 1.0223(4) 0.4524(2) -0.3387(5) 0.0735 1.0000 Uani . . . . . .
C158 C 0.9959(4) 0.44841(19) -0.2582(4) 0.0610 1.0000 Uani . . . . . .
C159 C 0.9907(4) 0.44759(14) -0.0673(3) 0.0375 1.0000 Uani . . . . . .
C160 C 0.9458(4) 0.42620(15) -0.0185(4) 0.0529 1.0000 Uani . . . . . .
C161 C 0.9960(6) 0.4019(2) 0.0377(5) 0.0787 1.0000 Uani . U . . . .
C162 C 1.0867(7) 0.3993(2) 0.0437(6) 0.0975 1.0000 Uani . . . . . .
C163 C 1.1330(5) 0.4198(2) 0.0013(5) 0.0792 1.0000 Uani . U . . . .
C164 C 1.0845(4) 0.44505(19) -0.0558(5) 0.0623 1.0000 Uani . . . . . .
C165 C 0.9824(3) 0.51087(12) 0.1205(3) 0.0289 1.0000 Uani . . . . . .
C166 C 1.0562(8) 0.4666(4) 0.2793(5) 0.0386 0.49(2) Uani D U P 1 5 .
C167 C 1.0520(9) 0.4576(3) 0.3647(6) 0.0435 0.49(2) Uani D U P 1 5 .
C168 C 1.1265(11) 0.4352(4) 0.4054(8) 0.0601 0.49(2) Uani D U P 1 5 .
C169 C 1.1880(14) 0.4231(6) 0.3604(11) 0.0602 0.49(2) Uani D U P 1 5 .
C170 C 1.1812(12) 0.4303(5) 0.2745(11) 0.0873 0.49(2) Uani D . P 1 5 .
C171 C 1.1174(7) 0.4557(3) 0.2296(8) 0.0359 0.49(2) Uani D U P 1 5 .
C172 C 0.8556(3) 0.47332(13) 0.2121(3) 0.0286 1.0000 Uani . . . . . .
C173 C 0.7746(3) 0.49125(14) 0.2016(3) 0.0353 1.0000 Uani . . . . . .
C174 C 0.6929(4) 0.47468(15) 0.2043(4) 0.0458 1.0000 Uani . . . . . .
C175 C 0.6934(4) 0.43947(15) 0.2178(4) 0.0535 1.0000 Uani . . . . . .
C176 C 0.7740(4) 0.42206(16) 0.2263(5) 0.0614 1.0000 Uani . . . . . .
C177 C 0.8551(4) 0.43844(14) 0.2237(4) 0.0413 1.0000 Uani . . . . . .
C178 C 0.9599(3) 0.53036(12) 0.2975(3) 0.0268 1.0000 Uani . . . . . .
C179 C 1.0061(3) 0.56050(13) 0.2888(3) 0.0344 1.0000 Uani . . . . . .
C180 C 1.0077(4) 0.58605(14) 0.3503(3) 0.0426 1.0000 Uani . . . . . .
C181 C 0.9635(4) 0.58177(16) 0.4188(3) 0.0459 1.0000 Uani . . . . . .
C182 C 0.9184(4) 0.55192(17) 0.4278(3) 0.0466 1.0000 Uani . . . . . .
C183 C 0.9161(4) 0.52613(14) 0.3667(3) 0.0408 1.0000 Uani . . . . . .
C184 C 0.8679(3) 0.57202(12) -0.0986(3) 0.0291 1.0000 Uani . . . . . .
C185 C 0.7271(5) 0.8522(2) 0.5049(5) 0.108(3) 1.0000 Uiso D . . . . .
C186 C 0.8101(4) 0.84712(17) 0.4870(5) 0.086(2) 1.0000 Uiso D . . . . .
C187 C 0.8376(4) 0.86679(19) 0.4247(5) 0.096(3) 1.0000 Uiso D . . . . .
C188 C 0.7755(5) 0.8894(2) 0.3784(5) 0.117(3) 1.0000 Uiso D . . . . .
C189 C 0.6914(5) 0.89482(18) 0.3968(5) 0.097(3) 1.0000 Uiso D . . . . .
C190 C 0.6675(4) 0.8758(2) 0.4619(5) 0.104(3) 1.0000 Uiso D . . . . .
C191 C 0.7449(7) 0.3295(2) 0.1337(6) 0.132(4) 1.0000 Uiso D . . . . .
C192 C 0.6631(7) 0.3443(3) 0.1320(7) 0.164(5) 1.0000 Uiso D . . . . .
C193 C 0.6315(6) 0.3694(3) 0.0704(8) 0.186(6) 1.0000 Uiso D . . . . .
C194 C 0.6856(7) 0.3782(2) 0.0143(6) 0.140(4) 1.0000 Uiso D . . . . .
C195 C 0.7713(6) 0.3649(2) 0.0198(6) 0.144(4) 1.0000 Uiso D . . . . .
C196 C 0.7988(5) 0.3386(2) 0.0788(6) 0.115(3) 1.0000 Uiso D . . . . .
C197 C 0.5214(6) 0.4258(2) 0.3794(4) 0.120(3) 1.0000 Uiso D . . . . .
C198 C 0.4821(7) 0.44634(15) 0.3149(6) 0.124(3) 1.0000 Uiso D . . . . .
C199 C 0.4346(6) 0.43272(19) 0.2367(5) 0.112(3) 1.0000 Uiso D . . . . .
C200 C 0.4255(6) 0.3984(2) 0.2310(4) 0.105(3) 1.0000 Uiso D . . . . .
C201 C 0.4653(7) 0.37733(15) 0.2967(6) 0.119(3) 1.0000 Uiso D . . . . .
C202 C 0.5179(6) 0.3918(2) 0.3714(5) 0.130(4) 1.0000 Uiso D . . . . .
C203 C 0.9494(4) 0.3722(2) 0.3937(5) 0.101(3) 1.0000 Uiso D . . . . .
C204 C 0.8900(5) 0.34662(18) 0.3667(5) 0.103(3) 1.0000 Uiso D . . . . .
C205 C 0.8076(5) 0.3463(2) 0.3904(6) 0.117(3) 1.0000 Uiso D . . . . .
C206 C 0.7914(5) 0.3710(2) 0.4473(6) 0.130(4) 1.0000 Uiso D . . . . .
C207 C 0.8531(5) 0.39630(19) 0.4774(5) 0.104(3) 1.0000 Uiso D . . . . .
C208 C 0.9344(5) 0.39598(18) 0.4512(5) 0.101(3) 1.0000 Uiso D . . . . .
C209 C 0.3875(7) 0.3734(3) -0.1151(8) 0.149(5) 1.0000 Uiso D . . . . .
C210 C 0.4190(5) 0.3447(4) -0.0724(10) 0.213(7) 1.0000 Uiso D . . . . .
C211 C 0.3571(7) 0.3218(2) -0.0496(7) 0.151(5) 1.0000 Uiso D . . . . .
C212 C 0.2664(6) 0.3282(2) -0.0781(7) 0.132(4) 1.0000 Uiso D . . . . .
C213 C 0.2342(5) 0.3576(3) -0.1199(8) 0.157(5) 1.0000 Uiso D . . . . .
C214 C 0.2982(8) 0.3811(2) -0.1356(7) 0.158(5) 1.0000 Uiso D . . . . .
C215 C 0.9328(5) 0.34265(15) 0.7431(4) 0.095(2) 1.0000 Uiso D . . . . .
C216 C 0.9333(12) 0.3184(3) 0.6843(5) 0.056(5) 0.42(2) Uiso D . P 1 1 .
C217 C 0.9619(9) 0.2861(2) 0.7121(9) 0.046(4) 0.42(2) Uiso D . P 1 1 .
C218 C 0.9894(11) 0.2806(2) 0.8005(10) 0.063(5) 0.42(2) Uiso D . P 1 1 .
C219 C 0.9832(17) 0.3049(4) 0.8607(7) 0.106(5) 0.42(2) Uiso D . P 1 1 .
C220 C 0.9516(12) 0.3364(3) 0.8304(5) 0.089(7) 0.42(2) Uiso D . P 1 1 .
C316 C 0.9348(12) 0.3115(3) 0.7060(7) 0.093(5) 0.58(2) Uiso D . P 1 2 .
C317 C 0.9723(11) 0.28407(19) 0.7580(11) 0.091(5) 0.58(2) Uiso D . P 1 2 .
C318 C 1.0034(11) 0.2897(3) 0.8457(10) 0.097(4) 0.58(2) Uiso D . P 1 2 .
C319 C 0.9977(10) 0.3208(4) 0.8837(6) 0.099(6) 0.58(2) Uiso D . P 1 2 .
C320 C 0.9664(10) 0.3482(3) 0.8286(6) 0.118(7) 0.58(2) Uiso D . P 1 2 .
C431 C 0.3359(7) 0.51640(18) 0.5431(6) 0.019(5) 0.31(3) Uiso D . P 1 4 .
C441 C 0.3567(11) 0.48428(19) 0.4955(10) 0.012(5) 0.31(3) Uiso D . P 1 4 .
C451 C 0.3845(15) 0.5135(3) 0.6419(6) 0.034(5) 0.31(3) Uiso D . P 1 4 .
C461 C 0.2330(9) 0.5196(4) 0.5365(15) 0.041(6) 0.31(3) Uiso D . P 1 4 .
C566 C 1.0553(8) 0.4651(3) 0.2699(4) 0.0386 0.51(2) Uani D U P 1 6 .
C567 C 1.0779(8) 0.4639(3) 0.3616(5) 0.0370 0.51(2) Uani D U P 1 6 .
C568 C 1.1513(10) 0.4400(4) 0.3946(7) 0.0564 0.51(2) Uani D U P 1 6 .
C569 C 1.1936(15) 0.4223(6) 0.3398(10) 0.0595 0.51(2) Uani D U P 1 6 .
C570 C 1.1716(9) 0.4270(4) 0.2520(10) 0.0582 0.51(2) Uani D U P 1 6 .
C571 C 1.0928(8) 0.4472(3) 0.2103(6) 0.0419 0.51(2) Uani D U P 1 6 .
H31 H 0.6488 0.7843 0.7463 0.0430 1.0000 Uiso R . . . . .
H51 H 0.8933 0.7586 0.6959 0.0365 1.0000 Uiso R . . . . .
H81 H 0.7978 0.8343 0.8910 0.0850 1.0000 Uiso R . . . . .
H82 H 0.7193 0.8307 0.8080 0.0850 1.0000 Uiso R . . . . .
H83 H 0.7364 0.8020 0.8782 0.0850 1.0000 Uiso R . . . . .
H91 H 0.9097 0.8434 0.7940 0.0742 1.0000 Uiso R . . . . .
H92 H 0.8323 0.8394 0.7101 0.0742 1.0000 Uiso R . . . . .
H93 H 0.9193 0.8165 0.7236 0.0742 1.0000 Uiso R . . . . .
H101 H 0.9342 0.7980 0.9097 0.0727 1.0000 Uiso R . . . . .
H102 H 0.9439 0.7715 0.8383 0.0727 1.0000 Uiso R . . . . .
H103 H 0.8720 0.7659 0.8959 0.0727 1.0000 Uiso R . . . . .
H111 H 0.5224 0.7224 0.6065 0.0402 1.0000 Uiso R . . . . .
H131 H 0.5267 0.6899 0.7328 0.0568 1.0000 Uiso R . . . . .
H141 H 0.4818 0.6822 0.8650 0.0967 1.0000 Uiso R . . . . .
H151 H 0.4326 0.7287 0.9351 0.0890 1.0000 Uiso R . . . . .
H161 H 0.4287 0.7827 0.8724 0.1078 1.0000 Uiso R . . . . .
H171 H 0.4779 0.7905 0.7401 0.0838 1.0000 Uiso R . . . . .
H191 H 0.3554 0.7511 0.5781 0.0723 1.0000 Uiso R . . . . .
H201 H 0.2660 0.7893 0.4818 0.0931 1.0000 Uiso R . . . . .
H211 H 0.3374 0.8270 0.4008 0.0941 1.0000 Uiso R . . . . .
H221 H 0.4965 0.8309 0.4308 0.0785 1.0000 Uiso R . . . . .
H231 H 0.5851 0.7936 0.5364 0.0536 1.0000 Uiso R . . . . .
H241 H 0.8075 0.7047 0.5170 0.0310 1.0000 Uiso R . . . . .
H261 H 0.8625 0.7677 0.4910 0.0739 1.0000 Uiso R . . . . .
H271 H 0.9956 0.7967 0.4763 0.0984 1.0000 Uiso R . . . . .
H281 H 1.1392 0.7717 0.5180 0.1169 1.0000 Uiso R . . . . .
H291 H 1.1526 0.7208 0.5937 0.0844 1.0000 Uiso R . . . . .
H301 H 1.0250 0.6943 0.6224 0.0701 1.0000 Uiso R . . . . .
H321 H 0.9007 0.6956 0.7463 0.0438 1.0000 Uiso R . . . . .
H331 H 0.9447 0.6448 0.8185 0.0573 1.0000 Uiso R . . . . .
H341 H 0.9237 0.5934 0.7401 0.0564 1.0000 Uiso R . . . . .
H351 H 0.8638 0.5940 0.5890 0.0449 1.0000 Uiso R . . . . .
H361 H 0.8280 0.6454 0.5145 0.0345 1.0000 Uiso R . . . . .
H391 H 0.4821 0.5255 0.4714 0.0319 1.0000 Uiso R . . . . .
H411 H 0.2813 0.5826 0.5329 0.0285 1.0000 Uiso R . . . . .
H441 H 0.3315 0.4652 0.5173 0.0732 0.69(3) Uiso R . P 1 3 .
H442 H 0.4264 0.4830 0.5267 0.0732 0.69(3) Uiso R . P 1 3 .
H443 H 0.3551 0.4845 0.4379 0.0732 0.69(3) Uiso R . P 1 3 .
H451 H 0.3125 0.4971 0.6518 0.0729 0.69(3) Uiso R . P 1 3 .
H452 H 0.3175 0.5366 0.6522 0.0729 0.69(3) Uiso R . P 1 3 .
H453 H 0.4064 0.5152 0.6576 0.0729 0.69(3) Uiso R . P 1 3 .
H461 H 0.1918 0.4996 0.5120 0.0583 0.69(3) Uiso R . P 1 3 .
H462 H 0.1962 0.5391 0.5159 0.0583 0.69(3) Uiso R . P 1 3 .
H463 H 0.2100 0.5201 0.4322 0.0583 0.69(3) Uiso R . P 1 3 .
H471 H 0.6206 0.5936 0.4315 0.0271 1.0000 Uiso R . . . . .
H491 H 0.6730 0.5704 0.5875 0.0482 1.0000 Uiso R . . . . .
H501 H 0.7676 0.5285 0.6696 0.0541 1.0000 Uiso R . . . . .
H511 H 0.8035 0.4794 0.6032 0.0531 1.0000 Uiso R . . . . .
H521 H 0.7461 0.4713 0.4525 0.0526 1.0000 Uiso R . . . . .
H531 H 0.6508 0.5121 0.3709 0.0398 1.0000 Uiso R . . . . .
H551 H 0.6931 0.5879 0.3071 0.0403 1.0000 Uiso R . . . . .
H561 H 0.6790 0.5734 0.1586 0.0551 1.0000 Uiso R . . . . .
H571 H 0.5466 0.5473 0.0816 0.0499 1.0000 Uiso R . . . . .
H581 H 0.4295 0.5334 0.1514 0.0581 1.0000 Uiso R . . . . .
H591 H 0.4460 0.5448 0.3024 0.0389 1.0000 Uiso R . . . . .
H601 H 0.3867 0.6601 0.5209 0.0330 1.0000 Uiso R . . . . .
H621 H 0.1563 0.6305 0.4814 0.0453 1.0000 Uiso R . . . . .
H631 H 0.0662 0.6290 0.5856 0.0537 1.0000 Uiso R . . . . .
H641 H 0.1281 0.6449 0.7305 0.0598 1.0000 Uiso R . . . . .
H651 H 0.2798 0.6623 0.7691 0.0878 1.0000 Uiso R . . . . .
H661 H 0.3719 0.6626 0.6677 0.0616 1.0000 Uiso R . . . . .
H681 H 0.3033 0.6246 0.3249 0.0425 1.0000 Uiso R . . . . .
H691 H 0.2336 0.6535 0.1972 0.0542 1.0000 Uiso R . . . . .
H701 H 0.1827 0.7088 0.2034 0.0706 1.0000 Uiso R . . . . .
H711 H 0.1849 0.7339 0.3397 0.0752 1.0000 Uiso R . . . . .
H721 H 0.2581 0.7067 0.4680 0.0582 1.0000 Uiso R . . . . .
H731 H 0.4875 0.7299 0.4126 0.0297 1.0000 Uiso R . . . . .
H732 H 0.4330 0.6996 0.3622 0.0297 1.0000 Uiso R . . . . .
H751 H 0.4770 0.7612 0.1114 0.0590 1.0000 Uiso R . . . . .
H761 H 0.3636 0.7998 0.0418 0.0665 1.0000 Uiso R . . . . .
H771 H 0.2434 0.8134 0.1065 0.0701 1.0000 Uiso R . . . . .
H781 H 0.2431 0.7945 0.2466 0.0841 1.0000 Uiso R . . . . .
H791 H 0.3526 0.7548 0.3140 0.0550 1.0000 Uiso R . . . . .
H811 H 0.5660 0.7967 0.2856 0.0510 1.0000 Uiso R . . . . .
H821 H 0.7035 0.8254 0.2978 0.0637 1.0000 Uiso R . . . . .
H831 H 0.8405 0.7964 0.3055 0.0677 1.0000 Uiso R . . . . .
H841 H 0.8413 0.7361 0.3079 0.0548 1.0000 Uiso R . . . . .
H851 H 0.7047 0.7067 0.3081 0.0484 1.0000 Uiso R . . . . .
H871 H 0.4435 0.6579 0.2588 0.0370 1.0000 Uiso R . . . . .
H881 H 0.4404 0.6145 0.1545 0.0512 1.0000 Uiso R . . . . .
H891 H 0.5200 0.6215 0.0416 0.0544 1.0000 Uiso R . . . . .
H901 H 0.5972 0.6718 0.0293 0.0491 1.0000 Uiso R . . . . .
H911 H 0.5966 0.7159 0.1293 0.0545 1.0000 Uiso R . . . . .
H951 H 1.1997 0.6380 -0.0260 0.0344 1.0000 Uiso R . . . . .
H971 H 0.9981 0.6955 0.0329 0.0335 1.0000 Uiso R . . . . .
H1001 H 1.1696 0.7240 -0.1447 0.0732 1.0000 Uiso R . . . . .
H1002 H 1.0757 0.7061 -0.1486 0.0732 1.0000 Uiso R . . . . .
H1003 H 1.1637 0.6845 -0.1460 0.0732 1.0000 Uiso R . . . . .
H1011 H 1.2862 0.7233 -0.0024 0.0758 1.0000 Uiso R . . . . .
H1012 H 1.2634 0.7035 0.0765 0.0758 1.0000 Uiso R . . . . .
H1013 H 1.2861 0.6837 -0.0025 0.0758 1.0000 Uiso R . . . . .
H1021 H 1.1481 0.7560 -0.0145 0.0610 1.0000 Uiso R . . . . .
H1022 H 1.1229 0.7369 0.0643 0.0610 1.0000 Uiso R . . . . .
H1023 H 1.0526 0.7386 -0.0251 0.0610 1.0000 Uiso R . . . . .
H1031 H 1.0895 0.5612 -0.0248 0.0333 1.0000 Uiso R . . . . .
H1051 H 1.1767 0.5939 0.1736 0.0460 1.0000 Uiso R . . . . .
H1061 H 1.2453 0.5627 0.2997 0.0627 1.0000 Uiso R . . . . .
H1071 H 1.2885 0.5062 0.2870 0.0689 1.0000 Uiso R . . . . .
H1081 H 1.2707 0.4816 0.1487 0.0761 1.0000 Uiso R . . . . .
H1091 H 1.2059 0.5130 0.0230 0.0578 1.0000 Uiso R . . . . .
H1111 H 1.1074 0.5613 -0.1682 0.0558 1.0000 Uiso R . . . . .
H1121 H 1.2004 0.5643 -0.2716 0.0773 1.0000 Uiso R . . . . .
H1131 H 1.3551 0.5805 -0.2276 0.0689 1.0000 Uiso R . . . . .
H1141 H 1.4150 0.5919 -0.0790 0.0560 1.0000 Uiso R . . . . .
H1151 H 1.3218 0.5867 0.0239 0.0457 1.0000 Uiso R . . . . .
H1161 H 0.8582 0.6267 0.0672 0.0317 1.0000 Uiso R . . . . .
H1181 H 1.0274 0.6761 0.2019 0.0424 1.0000 Uiso R . . . . .
H1191 H 1.0348 0.6897 0.3503 0.0499 1.0000 Uiso R . . . . .
H1201 H 0.9141 0.6735 0.4159 0.0563 1.0000 Uiso R . . . . .
H1211 H 0.7893 0.6437 0.3365 0.0571 1.0000 Uiso R . . . . .
H1221 H 0.7831 0.6302 0.1892 0.0478 1.0000 Uiso R . . . . .
H1241 H 0.8101 0.6519 -0.0878 0.0488 1.0000 Uiso R . . . . .
H1251 H 0.7139 0.6918 -0.1707 0.0712 1.0000 Uiso R . . . . .
H1261 H 0.6748 0.7415 -0.1031 0.0544 1.0000 Uiso R . . . . .
H1271 H 0.7302 0.7494 0.0464 0.0548 1.0000 Uiso R . . . . .
H1281 H 0.8251 0.7089 0.1293 0.0481 1.0000 Uiso R . . . . .
H1311 H 0.5795 0.4616 -0.1870 0.0346 1.0000 Uiso R . . . . .
H1331 H 0.8218 0.4356 -0.2444 0.0374 1.0000 Uiso R . . . . .
H1361 H 0.5353 0.4241 -0.4028 0.0695 1.0000 Uiso R . . . . .
H1362 H 0.5965 0.4565 -0.3870 0.0695 1.0000 Uiso R . . . . .
H1363 H 0.5265 0.4493 -0.3283 0.0695 1.0000 Uiso R . . . . .
H1371 H 0.5620 0.3763 -0.2945 0.0844 1.0000 Uiso R . . . . .
H1372 H 0.5544 0.4016 -0.2198 0.0844 1.0000 Uiso R . . . . .
H1373 H 0.6421 0.3794 -0.2126 0.0844 1.0000 Uiso R . . . . .
H1381 H 0.6668 0.3879 -0.3932 0.0825 1.0000 Uiso R . . . . .
H1382 H 0.7283 0.4202 -0.3796 0.0825 1.0000 Uiso R . . . . .
H1383 H 0.7502 0.3901 -0.3140 0.0825 1.0000 Uiso R . . . . .
H1391 H 0.6669 0.5155 -0.0124 0.0355 1.0000 Uiso R . . . . .
H1411 H 0.6442 0.5746 -0.0113 0.0379 1.0000 Uiso R . . . . .
H1421 H 0.6162 0.6268 -0.0832 0.0487 1.0000 Uiso R . . . . .
H1431 H 0.5626 0.6282 -0.2355 0.0665 1.0000 Uiso R . . . . .
H1441 H 0.5487 0.5776 -0.3146 0.0545 1.0000 Uiso R . . . . .
H1451 H 0.5797 0.5252 -0.2426 0.0479 1.0000 Uiso R . . . . .
H1471 H 0.4518 0.5251 -0.1348 0.0605 1.0000 Uiso R . . . . .
H1481 H 0.3194 0.4985 -0.1103 0.0982 1.0000 Uiso R . . . . .
H1491 H 0.3296 0.4522 -0.0146 0.1133 1.0000 Uiso R . . . . .
H1501 H 0.4757 0.4328 0.0562 0.1056 1.0000 Uiso R . . . . .
H1511 H 0.6073 0.4573 0.0257 0.0701 1.0000 Uiso R . . . . .
H1521 H 0.9521 0.4957 -0.1010 0.0379 1.0000 Uiso R . . . . .
H1541 H 0.9556 0.5276 -0.2251 0.0600 1.0000 Uiso R . . . . .
H1551 H 1.0038 0.5353 -0.3575 0.0730 1.0000 Uiso R . . . . .
H1561 H 1.0442 0.4860 -0.4295 0.0972 1.0000 Uiso R . . . . .
H1571 H 1.0390 0.4334 -0.3695 0.0888 1.0000 Uiso R . . . . .
H1581 H 1.0454 0.4376 -0.2188 0.0696 1.0000 Uiso R . . . . .
H1582 H 0.9436 0.4339 -0.2685 0.0696 1.0000 Uiso R . . . . .
H1601 H 0.8812 0.4285 -0.0244 0.0669 1.0000 Uiso R . . . . .
H1611 H 0.9667 0.3875 0.0723 0.0983 1.0000 Uiso R . . . . .
H1621 H 1.1205 0.3824 0.0810 0.1077 1.0000 Uiso R . . . . .
H1631 H 1.1975 0.4169 0.0072 0.0991 1.0000 Uiso R . . . . .
H1641 H 1.1166 0.4602 -0.0861 0.0722 1.0000 Uiso R . . . . .
H1651 H 1.0413 0.5214 0.1334 0.0369 1.0000 Uiso R . . . . .
H1652 H 0.9844 0.4913 0.0850 0.0369 1.0000 Uiso R . . . . .
H1671 H 1.0144 0.4701 0.3958 0.0693 0.49(2) Uiso R . P 1 5 .
H1681 H 1.1253 0.4273 0.4628 0.0653 0.49(2) Uiso R . P 1 5 .
H1691 H 1.2312 0.4067 0.3894 0.0625 0.49(2) Uiso R . P 1 5 .
H1701 H 1.2279 0.4215 0.2476 0.0976 0.49(2) Uiso R . P 1 5 .
H1711 H 1.1111 0.4604 0.1687 0.0560 0.49(2) Uiso R . P 1 5 .
H1731 H 0.7750 0.5152 0.1933 0.0403 1.0000 Uiso R . . . . .
H1741 H 0.6372 0.4873 0.1971 0.0580 1.0000 Uiso R . . . . .
H1751 H 0.6383 0.4279 0.2216 0.0603 1.0000 Uiso R . . . . .
H1761 H 0.7738 0.3980 0.2335 0.0736 1.0000 Uiso R . . . . .
H1771 H 0.9107 0.4258 0.2302 0.0480 1.0000 Uiso R . . . . .
H1791 H 1.0359 0.5635 0.2411 0.0400 1.0000 Uiso R . . . . .
H1801 H 1.0397 0.6067 0.3456 0.0513 1.0000 Uiso R . . . . .
H1811 H 0.9642 0.5996 0.4603 0.0555 1.0000 Uiso R . . . . .
H1821 H 0.8892 0.5491 0.4760 0.0559 1.0000 Uiso R . . . . .
H1831 H 0.8826 0.5058 0.3714 0.0515 1.0000 Uiso R . . . . .
H1851 H 0.7077 0.8381 0.5471 0.1233 1.0000 Uiso R . . . . .
H1861 H 0.8501 0.8304 0.5188 0.1039 1.0000 Uiso R . . . . .
H1871 H 0.8968 0.8639 0.4119 0.1130 1.0000 Uiso R . . . . .
H1881 H 0.7939 0.9031 0.3350 0.1480 1.0000 Uiso R . . . . .
H1891 H 0.6485 0.9100 0.3620 0.1219 1.0000 Uiso R . . . . .
H1901 H 0.6116 0.8804 0.4800 0.1265 1.0000 Uiso R . . . . .
H1911 H 0.7610 0.3116 0.1752 0.1472 1.0000 Uiso R . . . . .
H1921 H 0.6272 0.3400 0.1744 0.1909 1.0000 Uiso R . . . . .
H1931 H 0.5718 0.3793 0.0613 0.2136 1.0000 Uiso R . . . . .
H1941 H 0.6683 0.3956 -0.0287 0.1759 1.0000 Uiso R . . . . .
H1951 H 0.8126 0.3717 -0.0158 0.1785 1.0000 Uiso R . . . . .
H1961 H 0.8547 0.3264 0.0836 0.1446 1.0000 Uiso R . . . . .
H1971 H 0.5580 0.4359 0.4306 0.1428 1.0000 Uiso R . . . . .
H1981 H 0.4836 0.4704 0.3225 0.1596 1.0000 Uiso R . . . . .
H1991 H 0.4081 0.4466 0.1877 0.1389 1.0000 Uiso R . . . . .
H2001 H 0.3890 0.3883 0.1797 0.1184 1.0000 Uiso R . . . . .
H2011 H 0.4624 0.3532 0.2907 0.1438 1.0000 Uiso R . . . . .
H2021 H 0.5465 0.3782 0.4201 0.1373 1.0000 Uiso R . . . . .
H2031 H 1.0042 0.3735 0.3718 0.1258 1.0000 Uiso R . . . . .
H2041 H 0.9050 0.3293 0.3294 0.1253 1.0000 Uiso R . . . . .
H2051 H 0.7622 0.3297 0.3678 0.1404 1.0000 Uiso R . . . . .
H2061 H 0.7371 0.3695 0.4700 0.1584 1.0000 Uiso R . . . . .
H2071 H 0.8385 0.4140 0.5138 0.1253 1.0000 Uiso R . . . . .
H2081 H 0.9805 0.4124 0.4735 0.1229 1.0000 Uiso R . . . . .
H2091 H 0.4302 0.3889 -0.1309 0.1554 1.0000 Uiso R . . . . .
H2101 H 0.4830 0.3398 -0.0600 0.2514 1.0000 Uiso R . . . . .
H2111 H 0.3783 0.3024 -0.0146 0.1693 1.0000 Uiso R . . . . .
H2121 H 0.2235 0.3114 -0.0688 0.1694 1.0000 Uiso R . . . . .
H2131 H 0.1699 0.3618 -0.1376 0.2172 1.0000 Uiso R . . . . .
H2141 H 0.2785 0.4029 -0.1594 0.1907 1.0000 Uiso R . . . . .
H2151 H 0.9133 0.3648 0.7227 0.1287 0.42(2) Uiso R . P 1 1 .
H2152 H 0.9076 0.3613 0.7067 0.1287 0.58(2) Uiso R . P 1 2 .
H2161 H 0.9094 0.3227 0.6236 0.0853 0.42(2) Uiso R . P 1 1 .
H2171 H 0.9665 0.2686 0.6711 0.0815 0.42(2) Uiso R . P 1 1 .
H2181 H 1.0107 0.2586 0.8206 0.0828 0.42(2) Uiso R . P 1 1 .
H2191 H 1.0009 0.3003 0.9220 0.1330 0.42(2) Uiso R . P 1 1 .
H2201 H 0.9445 0.3540 0.8704 0.1119 0.42(2) Uiso R . P 1 1 .
H3161 H 0.9125 0.3085 0.6445 0.1032 0.58(2) Uiso R . P 1 2 .
H3171 H 0.9720 0.2618 0.7343 0.1157 0.58(2) Uiso R . P 1 2 .
H3181 H 1.0346 0.2718 0.8812 0.1213 0.58(2) Uiso R . P 1 2 .
H3191 H 1.0143 0.3236 0.9457 0.1339 0.58(2) Uiso R . P 1 2 .
H3201 H 0.9641 0.3704 0.8522 0.1476 0.58(2) Uiso R . P 1 2 .
H4511 H 0.3619 0.4939 0.6662 0.0418 0.31(3) Uiso R . P 1 4 .
H4512 H 0.3701 0.5333 0.6714 0.0418 0.31(3) Uiso R . P 1 4 .
H4513 H 0.4494 0.5118 0.6488 0.0418 0.31(3) Uiso R . P 1 4 .
H4611 H 0.2105 0.4996 0.5593 0.0538 0.31(3) Uiso R . P 1 4 .
H4612 H 0.2193 0.5389 0.5681 0.0538 0.31(3) Uiso R . P 1 4 .
H4613 H 0.2044 0.5220 0.4761 0.0538 0.31(3) Uiso R . P 1 4 .
H5671 H 1.0393 0.4733 0.3968 0.0571 0.51(2) Uiso R . P 1 6 .
H5681 H 1.1740 0.4389 0.4564 0.0617 0.51(2) Uiso R . P 1 6 .
H5691 H 1.2430 0.4076 0.3648 0.0607 0.51(2) Uiso R . P 1 6 .
H5701 H 1.2029 0.4139 0.2162 0.0629 0.51(2) Uiso R . P 1 6 .
H5711 H 1.0778 0.4519 0.1490 0.0633 0.51(2) Uiso R . P 1 6 .
H921 H 0.5601 0.6568 0.6251 0.0304 1.0000 Uiso R . . . . .
H922 H 0.6658 0.6548 0.6327 0.0304 1.0000 Uiso R . . . . .
H923 H 0.6034 0.6246 0.5923 0.0304 1.0000 Uiso R . . . . .
H1841 H 0.9150 0.5637 -0.1257 0.0355 1.0000 Uiso R . . . . .
H1842 H 0.8726 0.5961 -0.0935 0.0355 1.0000 Uiso R . . . . .
H1843 H 0.8094 0.5661 -0.1333 0.0355 1.0000 Uiso R . . . . .
H4411 H 0.3273 0.4857 0.4351 0.0141 0.31(3) Uiso R . P 1 4 .
H4412 H 0.4213 0.4823 0.5010 0.0141 0.31(3) Uiso R . P 1 4 .
H4413 H 0.3343 0.4649 0.5209 0.0141 0.31(3) Uiso R . P 1 4 .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.064058(7)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Nb1 . O1 . 1.935(3) yes
Nb1 . O2 . 1.959(3) yes
Nb1 . O3 . 1.713(3) yes
Nb1 . C73 . 2.331(4) yes
Nb1 . C92 . 2.230(4) yes
Nb2 . O4 . 1.948(3) yes
Nb2 . O5 . 1.947(3) yes
Nb2 . O6 . 1.711(3) yes
Nb2 . C165 . 2.309(5) yes
Nb2 . C184 . 2.225(4) yes
P1 . C73 . 1.741(4) yes
P1 . C74 . 1.800(5) yes
P1 . C80 . 1.795(5) yes
P1 . C86 . 1.795(5) yes
P2 . C165 . 1.764(5) yes
P2 . C166 . 1.881(5) yes
P2 . C172 . 1.797(5) yes
P2 . C178 . 1.801(5) yes
P2 . C165 . 1.764(5) yes
P2 . C172 . 1.797(5) yes
P2 . C178 . 1.801(5) yes
P2 . C566 . 1.866(5) yes
O1 . C1 . 1.361(5) yes
O2 . C37 . 1.353(5) yes
O4 . C93 . 1.355(5) yes
O5 . C129 . 1.347(5) yes
C1 . C2 . 1.393(6) yes
C1 . C6 . 1.399(6) yes
C2 . C3 . 1.406(6) yes
C2 . C11 . 1.515(6) yes
C3 . C4 . 1.383(7) yes
C3 . H31 . 0.950 no
C4 . C5 . 1.383(7) yes
C4 . C7 . 1.535(7) yes
C5 . C6 . 1.403(7) yes
C5 . H51 . 0.950 no
C6 . C24 . 1.524(6) yes
C7 . C8 . 1.525(8) yes
C7 . C9 . 1.513(8) yes
C7 . C10 . 1.537(8) yes
C8 . H81 . 0.950 no
C8 . H82 . 0.950 no
C8 . H83 . 0.950 no
C9 . H91 . 0.950 no
C9 . H92 . 0.950 no
C9 . H93 . 0.950 no
C10 . H101 . 0.950 no
C10 . H102 . 0.950 no
C10 . H103 . 0.950 no
C11 . C12 . 1.534(7) yes
C11 . C18 . 1.532(7) yes
C11 . H111 . 0.950 no
C12 . C13 . 1.394(8) yes
C12 . C17 . 1.378(8) yes
C13 . C14 . 1.365(8) yes
C13 . H131 . 0.950 no
C14 . C15 . 1.373(11) yes
C14 . H141 . 0.950 no
C15 . C16 . 1.376(12) yes
C15 . H151 . 0.950 no
C16 . C17 . 1.394(10) yes
C16 . H161 . 0.950 no
C17 . H171 . 0.950 no
C18 . C19 . 1.363(7) yes
C18 . C23 . 1.363(8) yes
C19 . C20 . 1.368(9) yes
C19 . H191 . 0.950 no
C20 . C21 . 1.395(11) yes
C20 . H201 . 0.950 no
C21 . C22 . 1.365(10) yes
C21 . H211 . 0.950 no
C22 . C23 . 1.421(8) yes
C22 . H221 . 0.950 no
C23 . H231 . 0.950 no
C24 . C25 . 1.518(7) yes
C24 . C31 . 1.529(6) yes
C24 . H241 . 0.950 no
C25 . C26 . 1.402(8) yes
C25 . C30 . 1.374(7) yes
C26 . C27 . 1.389(10) yes
C26 . H261 . 0.950 no
C27 . C28 . 1.358(12) yes
C27 . H271 . 0.950 no
C28 . C29 . 1.351(12) yes
C28 . H281 . 0.950 no
C29 . C30 . 1.363(9) yes
C29 . H291 . 0.950 no
C30 . H301 . 0.950 no
C31 . C32 . 1.392(6) yes
C31 . C36 . 1.395(6) yes
C32 . C33 . 1.378(8) yes
C32 . H321 . 0.950 no
C33 . C34 . 1.391(8) yes
C33 . H331 . 0.950 no
C34 . C35 . 1.369(7) yes
C34 . H341 . 0.950 no
C35 . C36 . 1.386(7) yes
C35 . H351 . 0.950 no
C36 . H361 . 0.950 no
C37 . C38 . 1.408(6) yes
C37 . C42 . 1.400(6) yes
C38 . C39 . 1.385(6) yes
C38 . C47 . 1.531(5) yes
C39 . C40 . 1.372(5) yes
C39 . H391 . 0.950 no
C40 . C41 . 1.397(6) yes
C40 . C43 . 1.550(5) yes
C40 . C41 . 1.397(6) yes
C40 . C431 . 1.562(6) yes
C41 . C42 . 1.399(6) yes
C41 . H411 . 0.950 no
C42 . C60 . 1.530(6) yes
C43 . C44 . 1.525(6) yes
C43 . C45 . 1.546(6) yes
C43 . C46 . 1.529(6) yes
C44 . H441 . 0.950 no
C44 . H442 . 0.950 no
C44 . H443 . 0.950 no
C45 . H451 . 0.950 no
C45 . H452 . 0.950 no
C45 . H453 . 0.950 no
C46 . H461 . 0.950 no
C46 . H462 . 0.950 no
C46 . H463 . 0.950 no
C47 . C48 . 1.529(6) yes
C47 . C54 . 1.523(6) yes
C47 . H471 . 0.950 no
C48 . C49 . 1.390(6) yes
C48 . C53 . 1.373(6) yes
C49 . C50 . 1.403(7) yes
C49 . H491 . 0.950 no
C50 . C51 . 1.359(8) yes
C50 . H501 . 0.950 no
C51 . C52 . 1.381(8) yes
C51 . H511 . 0.950 no
C52 . C53 . 1.389(7) yes
C52 . H521 . 0.950 no
C53 . H531 . 0.950 no
C54 . C55 . 1.386(6) yes
C54 . C59 . 1.381(6) yes
C55 . C56 . 1.400(7) yes
C55 . H551 . 0.950 no
C56 . C57 . 1.372(8) yes
C56 . H561 . 0.950 no
C57 . C58 . 1.366(7) yes
C57 . H571 . 0.950 no
C58 . C59 . 1.395(6) yes
C58 . H581 . 0.950 no
C59 . H591 . 0.950 no
C60 . C61 . 1.517(6) yes
C60 . C67 . 1.519(6) yes
C60 . H601 . 0.950 no
C61 . C62 . 1.390(6) yes
C61 . C66 . 1.397(7) yes
C62 . C63 . 1.371(7) yes
C62 . H621 . 0.950 no
C63 . C64 . 1.373(8) yes
C63 . H631 . 0.950 no
C64 . C65 . 1.374(9) yes
C64 . H641 . 0.950 no
C65 . C66 . 1.358(8) yes
C65 . H651 . 0.950 no
C66 . H661 . 0.950 no
C67 . C68 . 1.385(7) yes
C67 . C72 . 1.414(7) yes
C68 . C69 . 1.395(7) yes
C68 . H681 . 0.950 no
C69 . C70 . 1.359(9) yes
C69 . H691 . 0.950 no
C70 . C71 . 1.381(9) yes
C70 . H701 . 0.950 no
C71 . C72 . 1.378(8) yes
C71 . H711 . 0.950 no
C72 . H721 . 0.950 no
C73 . H731 . 0.950 no
C73 . H732 . 0.950 no
C74 . C75 . 1.408(7) yes
C74 . C79 . 1.350(7) yes
C75 . C76 . 1.396(8) yes
C75 . H751 . 0.950 no
C76 . C77 . 1.360(9) yes
C76 . H761 . 0.950 no
C77 . C78 . 1.346(9) yes
C77 . H771 . 0.950 no
C78 . C79 . 1.385(7) yes
C78 . H781 . 0.950 no
C79 . H791 . 0.950 no
C80 . C81 . 1.411(7) yes
C80 . C85 . 1.396(7) yes
C81 . C82 . 1.373(7) yes
C81 . H811 . 0.950 no
C82 . C83 . 1.376(8) yes
C82 . H821 . 0.950 no
C83 . C84 . 1.397(8) yes
C83 . H831 . 0.950 no
C84 . C85 . 1.377(7) yes
C84 . H841 . 0.950 no
C85 . H851 . 0.950 no
C86 . C87 . 1.397(6) yes
C86 . C91 . 1.389(7) yes
C87 . C88 . 1.390(7) yes
C87 . H871 . 0.950 no
C88 . C89 . 1.382(8) yes
C88 . H881 . 0.950 no
C89 . C90 . 1.369(8) yes
C89 . H891 . 0.950 no
C90 . C91 . 1.381(8) yes
C90 . H901 . 0.950 no
C91 . H911 . 0.950 no
C92 . H921 . 0.950 no
C92 . H922 . 0.950 no
C92 . H923 . 0.950 no
C93 . C94 . 1.402(6) yes
C93 . C98 . 1.414(6) yes
C94 . C95 . 1.382(6) yes
C94 . C103 . 1.528(6) yes
C95 . C96 . 1.407(7) yes
C95 . H951 . 0.950 no
C96 . C97 . 1.375(6) yes
C96 . C99 . 1.535(6) yes
C97 . C98 . 1.410(6) yes
C97 . H971 . 0.950 no
C98 . C116 . 1.512(6) yes
C99 . C100 . 1.520(7) yes
C99 . C101 . 1.515(8) yes
C99 . C102 . 1.524(7) yes
C100 . H1001 . 0.950 no
C100 . H1002 . 0.950 no
C100 . H1003 . 0.950 no
C101 . H1011 . 0.950 no
C101 . H1012 . 0.950 no
C101 . H1013 . 0.950 no
C102 . H1021 . 0.950 no
C102 . H1022 . 0.950 no
C102 . H1023 . 0.950 no
C103 . C104 . 1.514(6) yes
C103 . C110 . 1.525(6) yes
C103 . H1031 . 0.950 no
C104 . C105 . 1.386(7) yes
C104 . C109 . 1.390(7) yes
C105 . C106 . 1.386(7) yes
C105 . H1051 . 0.950 no
C106 . C107 . 1.381(9) yes
C106 . H1061 . 0.950 no
C107 . C108 . 1.381(9) yes
C107 . H1071 . 0.950 no
C108 . C109 . 1.388(8) yes
C108 . H1081 . 0.950 no
C109 . H1091 . 0.950 no
C110 . C111 . 1.367(7) yes
C110 . C115 . 1.384(7) yes
C111 . C112 . 1.392(8) yes
C111 . H1111 . 0.950 no
C112 . C113 . 1.376(9) yes
C112 . H1121 . 0.950 no
C113 . C114 . 1.381(8) yes
C113 . H1131 . 0.950 no
C114 . C115 . 1.394(7) yes
C114 . H1141 . 0.950 no
C115 . H1151 . 0.950 no
C116 . C117 . 1.527(6) yes
C116 . C123 . 1.534(6) yes
C116 . H1161 . 0.950 no
C117 . C118 . 1.387(6) yes
C117 . C122 . 1.376(6) yes
C118 . C119 . 1.398(7) yes
C118 . H1181 . 0.950 no
C119 . C120 . 1.385(7) yes
C119 . H1191 . 0.950 no
C120 . C121 . 1.366(8) yes
C120 . H1201 . 0.950 no
C121 . C122 . 1.385(7) yes
C121 . H1211 . 0.950 no
C122 . H1221 . 0.950 no
C123 . C124 . 1.397(6) yes
C123 . C128 . 1.395(7) yes
C124 . C125 . 1.371(8) yes
C124 . H1241 . 0.950 no
C125 . C126 . 1.385(8) yes
C125 . H1251 . 0.950 no
C126 . C127 . 1.374(8) yes
C126 . H1261 . 0.950 no
C127 . C128 . 1.380(7) yes
C127 . H1271 . 0.950 no
C128 . H1281 . 0.950 no
C129 . C130 . 1.385(6) yes
C129 . C134 . 1.409(6) yes
C130 . C131 . 1.391(6) yes
C130 . C139 . 1.523(6) yes
C131 . C132 . 1.403(7) yes
C131 . H1311 . 0.950 no
C132 . C133 . 1.369(7) yes
C132 . C135 . 1.547(7) yes
C133 . C134 . 1.408(6) yes
C133 . H1331 . 0.950 no
C134 . C152 . 1.512(6) yes
C135 . C136 . 1.518(8) yes
C135 . C137 . 1.514(8) yes
C135 . C138 . 1.520(8) yes
C136 . H1361 . 0.950 no
C136 . H1362 . 0.950 no
C136 . H1363 . 0.950 no
C137 . H1371 . 0.950 no
C137 . H1372 . 0.950 no
C137 . H1373 . 0.950 no
C138 . H1381 . 0.950 no
C138 . H1382 . 0.950 no
C138 . H1383 . 0.950 no
C139 . C140 . 1.530(6) yes
C139 . C146 . 1.514(7) yes
C139 . H1391 . 0.950 no
C140 . C141 . 1.375(7) yes
C140 . C145 . 1.394(6) yes
C141 . C142 . 1.392(7) yes
C141 . H1411 . 0.950 no
C142 . C143 . 1.385(8) yes
C142 . H1421 . 0.950 no
C143 . C144 . 1.367(8) yes
C143 . H1431 . 0.950 no
C144 . C145 . 1.387(8) yes
C144 . H1441 . 0.950 no
C145 . H1451 . 0.950 no
C146 . C147 . 1.374(8) yes
C146 . C151 . 1.400(8) yes
C147 . C148 . 1.385(8) yes
C147 . H1471 . 0.950 no
C148 . C149 . 1.363(11) yes
C148 . H1481 . 0.950 no
C149 . C150 . 1.394(12) yes
C149 . H1491 . 0.950 no
C150 . C151 . 1.374(9) yes
C150 . H1501 . 0.950 no
C151 . H1511 . 0.950 no
C152 . C153 . 1.517(7) yes
C152 . C159 . 1.533(7) yes
C152 . H1521 . 0.950 no
C153 . C154 . 1.370(8) yes
C153 . C158 . 1.394(8) yes
C154 . C155 . 1.393(8) yes
C154 . H1541 . 0.950 no
C155 . C156 . 1.422(12) yes
C155 . H1551 . 0.950 no
C156 . C157 . 1.350(12) yes
C156 . H1561 . 0.950 no
C157 . C158 . 1.401(9) yes
C157 . H1571 . 0.950 no
C158 . H1581 . 0.950 no
C158 . H1582 . 0.950 no
C159 . C160 . 1.395(8) yes
C159 . C164 . 1.371(8) yes
C160 . C161 . 1.396(8) yes
C160 . H1601 . 0.950 no
C161 . C162 . 1.335(12) yes
C161 . H1611 . 0.950 no
C162 . C163 . 1.323(12) yes
C162 . H1621 . 0.950 no
C163 . C164 . 1.420(9) yes
C163 . H1631 . 0.950 no
C164 . H1641 . 0.950 no
C165 . H1651 . 0.950 no
C165 . H1652 . 0.950 no
C166 . C167 . 1.388(5) yes
C166 . C171 . 1.383(5) yes
C167 . C168 . 1.450(5) yes
C167 . H1671 . 0.950 no
C168 . C169 . 1.351(6) yes
C168 . H1681 . 0.950 no
C169 . C170 . 1.349(6) yes
C169 . H1691 . 0.950 no
C170 . C171 . 1.447(5) yes
C170 . H1701 . 0.950 no
C171 . H1711 . 0.950 no
C172 . C173 . 1.374(7) yes
C172 . C177 . 1.381(7) yes
C173 . C174 . 1.386(7) yes
C173 . H1731 . 0.950 no
C174 . C175 . 1.397(8) yes
C174 . H1741 . 0.950 no
C175 . C176 . 1.360(9) yes
C175 . H1751 . 0.950 no
C176 . C177 . 1.374(8) yes
C176 . H1761 . 0.950 no
C177 . H1771 . 0.950 no
C178 . C179 . 1.389(7) yes
C178 . C183 . 1.383(7) yes
C179 . C180 . 1.384(7) yes
C179 . H1791 . 0.950 no
C180 . C181 . 1.378(8) yes
C180 . H1801 . 0.950 no
C181 . C182 . 1.372(8) yes
C181 . H1811 . 0.950 no
C182 . C183 . 1.385(8) yes
C182 . H1821 . 0.950 no
C183 . H1831 . 0.950 no
C184 . H1841 . 0.950 no
C184 . H1842 . 0.950 no
C184 . H1843 . 0.950 no
C185 . C186 . 1.338(5) yes
C185 . C190 . 1.353(5) yes
C185 . H1851 . 0.950 no
C186 . C187 . 1.370(5) yes
C186 . H1861 . 0.950 no
C187 . C188 . 1.367(5) yes
C187 . H1871 . 0.950 no
C188 . C189 . 1.359(5) yes
C188 . H1881 . 0.950 no
C189 . C190 . 1.367(5) yes
C189 . H1891 . 0.950 no
C190 . H1901 . 0.950 no
C191 . C192 . 1.343(5) yes
C191 . C196 . 1.339(5) yes
C191 . H1911 . 0.950 no
C192 . C193 . 1.385(5) yes
C192 . H1921 . 0.950 no
C193 . C194 . 1.353(5) yes
C193 . H1931 . 0.950 no
C194 . C195 . 1.362(5) yes
C194 . H1941 . 0.950 no
C195 . C196 . 1.382(5) yes
C195 . H1951 . 0.950 no
C196 . H1961 . 0.950 no
C197 . C198 . 1.322(5) yes
C197 . C202 . 1.341(5) yes
C197 . H1971 . 0.950 no
C198 . C199 . 1.378(5) yes
C198 . H1981 . 0.950 no
C199 . C200 . 1.356(5) yes
C199 . H1991 . 0.950 no
C200 . C201 . 1.347(5) yes
C200 . H2001 . 0.950 no
C201 . C202 . 1.376(5) yes
C201 . H2011 . 0.950 no
C202 . H2021 . 0.950 no
C203 . C204 . 1.344(5) yes
C203 . C208 . 1.344(5) yes
C203 . H2031 . 0.950 no
C204 . C205 . 1.354(5) yes
C204 . H2041 . 0.950 no
C205 . C206 . 1.367(5) yes
C205 . H2051 . 0.950 no
C206 . C207 . 1.365(5) yes
C206 . H2061 . 0.950 no
C207 . C208 . 1.358(5) yes
C207 . H2071 . 0.950 no
C208 . H2081 . 0.950 no
C209 . C210 . 1.339(5) yes
C209 . C214 . 1.333(5) yes
C209 . H2091 . 0.950 no
C210 . C211 . 1.385(5) yes
C210 . H2101 . 0.950 no
C211 . C212 . 1.350(5) yes
C211 . H2111 . 0.950 no
C212 . C213 . 1.360(5) yes
C212 . H2121 . 0.950 no
C213 . C214 . 1.384(5) yes
C213 . H2131 . 0.950 no
C214 . H2141 . 0.950 no
C215 . C216 . 1.323(6) yes
C215 . C220 . 1.350(6) yes
C215 . H2151 . 0.950 no
C215 . C316 . 1.356(5) yes
C215 . C320 . 1.335(5) yes
C215 . H2152 . 0.950 no
C216 . C217 . 1.376(5) yes
C216 . H2161 . 0.950 no
C217 . C218 . 1.365(6) yes
C217 . H2171 . 0.950 no
C218 . C219 . 1.353(6) yes
C218 . H2181 . 0.950 no
C219 . C220 . 1.370(6) yes
C219 . H2191 . 0.950 no
C220 . H2201 . 0.950 no
C316 . C317 . 1.389(5) yes
C316 . H3161 . 0.950 no
C317 . C318 . 1.362(6) yes
C317 . H3171 . 0.950 no
C318 . C319 . 1.367(6) yes
C318 . H3181 . 0.950 no
C319 . C320 . 1.391(5) yes
C319 . H3191 . 0.950 no
C320 . H3201 . 0.950 no
C431 . C441 . 1.527(7) yes
C431 . C451 . 1.556(7) yes
C431 . C461 . 1.515(7) yes
C441 . H4411 . 0.950 no
C441 . H4412 . 0.950 no
C441 . H4413 . 0.950 no
C451 . H4511 . 0.950 no
C451 . H4512 . 0.950 no
C451 . H4513 . 0.950 no
C461 . H4611 . 0.950 no
C461 . H4612 . 0.950 no
C461 . H4613 . 0.950 no
C566 . C567 . 1.395(5) yes
C566 . C571 . 1.375(5) yes
C567 . C568 . 1.446(5) yes
C567 . H5671 . 0.950 no
C568 . C569 . 1.353(6) yes
C568 . H5681 . 0.950 no
C569 . C570 . 1.348(5) yes
C569 . H5691 . 0.950 no
C570 . C571 . 1.449(5) yes
C570 . H5701 . 0.950 no
C571 . H5711 . 0.950 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 . Nb1 . O2 . 155.03(12) yes
O1 . Nb1 . O3 . 103.00(13) yes
O2 . Nb1 . O3 . 101.28(13) yes
O1 . Nb1 . C73 . 86.58(14) yes
O2 . Nb1 . C73 . 89.24(14) yes
O3 . Nb1 . C73 . 113.10(15) yes
O1 . Nb1 . C92 . 83.61(14) yes
O2 . Nb1 . C92 . 83.06(14) yes
O3 . Nb1 . C92 . 109.07(15) yes
C73 . Nb1 . C92 . 137.82(15) yes
O4 . Nb2 . O5 . 154.56(12) yes
O4 . Nb2 . O6 . 102.14(13) yes
O5 . Nb2 . O6 . 102.81(14) yes
O4 . Nb2 . C165 . 88.72(14) yes
O5 . Nb2 . C165 . 85.96(15) yes
O6 . Nb2 . C165 . 113.35(15) yes
O4 . Nb2 . C184 . 82.68(15) yes
O5 . Nb2 . C184 . 84.31(15) yes
O6 . Nb2 . C184 . 109.75(16) yes
C165 . Nb2 . C184 . 136.89(17) yes
C73 . P1 . C74 . 112.3(2) yes
C73 . P1 . C80 . 113.4(2) yes
C74 . P1 . C80 . 105.9(2) yes
C73 . P1 . C86 . 111.4(2) yes
C74 . P1 . C86 . 106.5(2) yes
C80 . P1 . C86 . 106.9(2) yes
C165 . P2 . C166 . 112.4(3) yes
C165 . P2 . C172 . 113.9(2) yes
C166 . P2 . C172 . 106.7(5) yes
C165 . P2 . C178 . 111.6(2) yes
C166 . P2 . C178 . 105.3(4) yes
C172 . P2 . C178 . 106.3(2) yes
C165 . P2 . C172 . 113.9(2) yes
C165 . P2 . C178 . 111.6(2) yes
C172 . P2 . C178 . 106.3(2) yes
C165 . P2 . C566 . 108.9(3) yes
C172 . P2 . C566 . 106.1(6) yes
C178 . P2 . C566 . 109.8(3) yes
Nb1 . O1 . C1 . 159.6(3) yes
Nb1 . O2 . C37 . 146.9(3) yes
Nb2 . O4 . C93 . 149.7(3) yes
Nb2 . O5 . C129 . 160.9(3) yes
O1 . C1 . C2 . 119.9(4) yes
O1 . C1 . C6 . 119.4(4) yes
C2 . C1 . C6 . 120.7(4) yes
C1 . C2 . C3 . 118.0(4) yes
C1 . C2 . C11 . 121.1(4) yes
C3 . C2 . C11 . 120.9(4) yes
C2 . C3 . C4 . 122.8(4) yes
C2 . C3 . H31 . 118.6 no
C4 . C3 . H31 . 118.7 no
C3 . C4 . C5 . 117.5(4) yes
C3 . C4 . C7 . 123.5(4) yes
C5 . C4 . C7 . 119.0(4) yes
C4 . C5 . C6 . 122.2(4) yes
C4 . C5 . H51 . 118.7 no
C6 . C5 . H51 . 119.1 no
C5 . C6 . C1 . 118.6(4) yes
C5 . C6 . C24 . 120.7(4) yes
C1 . C6 . C24 . 120.6(4) yes
C4 . C7 . C8 . 111.6(4) yes
C4 . C7 . C9 . 109.4(4) yes
C8 . C7 . C9 . 110.9(5) yes
C4 . C7 . C10 . 109.2(4) yes
C8 . C7 . C10 . 106.2(5) yes
C9 . C7 . C10 . 109.5(5) yes
C7 . C8 . H81 . 110.6 no
C7 . C8 . H82 . 108.1 no
H81 . C8 . H82 . 109.5 no
C7 . C8 . H83 . 109.7 no
H81 . C8 . H83 . 109.5 no
H82 . C8 . H83 . 109.5 no
C7 . C9 . H91 . 109.8 no
C7 . C9 . H92 . 109.1 no
H91 . C9 . H92 . 109.5 no
C7 . C9 . H93 . 109.6 no
H91 . C9 . H93 . 109.5 no
H92 . C9 . H93 . 109.5 no
C7 . C10 . H101 . 110.2 no
C7 . C10 . H102 . 108.6 no
H101 . C10 . H102 . 109.5 no
C7 . C10 . H103 . 109.6 no
H101 . C10 . H103 . 109.5 no
H102 . C10 . H103 . 109.5 no
C2 . C11 . C12 . 110.8(4) yes
C2 . C11 . C18 . 114.7(4) yes
C12 . C11 . C18 . 114.8(4) yes
C2 . C11 . H111 . 105.0 no
C12 . C11 . H111 . 105.1 no
C18 . C11 . H111 . 105.3 no
C11 . C12 . C13 . 119.3(5) yes
C11 . C12 . C17 . 122.4(5) yes
C13 . C12 . C17 . 118.2(5) yes
C12 . C13 . C14 . 122.0(6) yes
C12 . C13 . H131 . 118.0 no
C14 . C13 . H131 . 120.0 no
C13 . C14 . C15 . 119.5(7) yes
C13 . C14 . H141 . 120.0 no
C15 . C14 . H141 . 120.5 no
C14 . C15 . C16 . 119.9(6) yes
C14 . C15 . H151 . 119.5 no
C16 . C15 . H151 . 120.5 no
C15 . C16 . C17 . 120.5(7) yes
C15 . C16 . H161 . 119.6 no
C17 . C16 . H161 . 119.9 no
C16 . C17 . C12 . 119.9(7) yes
C16 . C17 . H171 . 120.4 no
C12 . C17 . H171 . 119.6 no
C11 . C18 . C19 . 120.0(5) yes
C11 . C18 . C23 . 121.8(5) yes
C19 . C18 . C23 . 118.1(5) yes
C18 . C19 . C20 . 122.5(7) yes
C18 . C19 . H191 . 118.4 no
C20 . C19 . H191 . 119.0 no
C19 . C20 . C21 . 119.6(6) yes
C19 . C20 . H201 . 121.3 no
C21 . C20 . H201 . 118.9 no
C20 . C21 . C22 . 119.5(6) yes
C20 . C21 . H211 . 120.7 no
C22 . C21 . H211 . 119.7 no
C21 . C22 . C23 . 119.0(7) yes
C21 . C22 . H221 . 120.2 no
C23 . C22 . H221 . 120.7 no
C22 . C23 . C18 . 121.2(6) yes
C22 . C23 . H231 . 119.6 no
C18 . C23 . H231 . 119.1 no
C6 . C24 . C25 . 111.5(4) yes
C6 . C24 . C31 . 111.7(4) yes
C25 . C24 . C31 . 112.7(4) yes
C6 . C24 . H241 . 107.1 no
C25 . C24 . H241 . 106.4 no
C31 . C24 . H241 . 106.9 no
C24 . C25 . C26 . 118.7(5) yes
C24 . C25 . C30 . 124.5(5) yes
C26 . C25 . C30 . 116.8(5) yes
C25 . C26 . C27 . 119.0(7) yes
C25 . C26 . H261 . 120.2 no
C27 . C26 . H261 . 120.8 no
C26 . C27 . C28 . 122.1(7) yes
C26 . C27 . H271 . 118.8 no
C28 . C27 . H271 . 119.0 no
C27 . C28 . C29 . 118.6(7) yes
C27 . C28 . H281 . 121.2 no
C29 . C28 . H281 . 120.1 no
C28 . C29 . C30 . 120.5(7) yes
C28 . C29 . H291 . 120.1 no
C30 . C29 . H291 . 119.4 no
C25 . C30 . C29 . 122.8(7) yes
C25 . C30 . H301 . 118.1 no
C29 . C30 . H301 . 119.0 no
C24 . C31 . C32 . 121.1(4) yes
C24 . C31 . C36 . 120.1(4) yes
C32 . C31 . C36 . 118.8(5) yes
C31 . C32 . C33 . 121.2(5) yes
C31 . C32 . H321 . 119.5 no
C33 . C32 . H321 . 119.2 no
C32 . C33 . C34 . 119.4(5) yes
C32 . C33 . H331 . 119.6 no
C34 . C33 . H331 . 121.0 no
C33 . C34 . C35 . 119.8(5) yes
C33 . C34 . H341 . 119.4 no
C35 . C34 . H341 . 120.8 no
C34 . C35 . C36 . 121.1(5) yes
C34 . C35 . H351 . 119.9 no
C36 . C35 . H351 . 119.0 no
C31 . C36 . C35 . 119.5(4) yes
C31 . C36 . H361 . 119.8 no
C35 . C36 . H361 . 120.6 no
O2 . C37 . C38 . 120.8(3) yes
O2 . C37 . C42 . 119.2(4) yes
C38 . C37 . C42 . 120.0(4) yes
C37 . C38 . C39 . 118.6(4) yes
C37 . C38 . C47 . 120.3(4) yes
C39 . C38 . C47 . 121.0(4) yes
C38 . C39 . C40 . 123.2(4) yes
C38 . C39 . H391 . 118.5 no
C40 . C39 . H391 . 118.2 no
C39 . C40 . C41 . 117.5(4) yes
C39 . C40 . C43 . 123.8(4) yes
C41 . C40 . C43 . 118.7(3) yes
C39 . C40 . C41 . 117.5(4) yes
C39 . C40 . C431 . 120.6(4) yes
C41 . C40 . C431 . 121.2(4) yes
C40 . C41 . C42 . 121.9(4) yes
C40 . C41 . H411 . 118.9 no
C42 . C41 . H411 . 119.1 no
C37 . C42 . C41 . 118.8(4) yes
C37 . C42 . C60 . 119.5(4) yes
C41 . C42 . C60 . 121.6(4) yes
C40 . C43 . C44 . 110.83(6) yes
C40 . C43 . C45 . 107.65(6) yes
C44 . C43 . C45 . 108.69(7) yes
C40 . C43 . C46 . 110.86(6) yes
C44 . C43 . C46 . 110.02(6) yes
C45 . C43 . C46 . 108.71(6) yes
C43 . C44 . H441 . 109.6 no
C43 . C44 . H442 . 108.2 no
H441 . C44 . H442 . 109.5 no
C43 . C44 . H443 . 110.7 no
H441 . C44 . H443 . 109.5 no
H442 . C44 . H443 . 109.5 no
C43 . C45 . H451 . 109.9 no
C43 . C45 . H452 . 108.3 no
H451 . C45 . H452 . 109.5 no
C43 . C45 . H453 . 110.2 no
H451 . C45 . H453 . 109.5 no
H452 . C45 . H453 . 109.5 no
C43 . C46 . H461 . 109.2 no
C43 . C46 . H462 . 110.4 no
H461 . C46 . H462 . 109.5 no
C43 . C46 . H463 . 108.8 no
H461 . C46 . H463 . 109.5 no
H462 . C46 . H463 . 109.5 no
C38 . C47 . C48 . 110.9(3) yes
C38 . C47 . C54 . 112.8(3) yes
C48 . C47 . C54 . 111.9(3) yes
C38 . C47 . H471 . 107.0 no
C48 . C47 . H471 . 107.0 no
C54 . C47 . H471 . 106.9 no
C47 . C48 . C49 . 118.4(4) yes
C47 . C48 . C53 . 122.9(4) yes
C49 . C48 . C53 . 118.7(5) yes
C48 . C49 . C50 . 119.7(5) yes
C48 . C49 . H491 . 120.1 no
C50 . C49 . H491 . 120.2 no
C49 . C50 . C51 . 121.0(5) yes
C49 . C50 . H501 . 119.8 no
C51 . C50 . H501 . 119.2 no
C50 . C51 . C52 . 119.3(5) yes
C50 . C51 . H511 . 120.6 no
C52 . C51 . H511 . 120.1 no
C51 . C52 . C53 . 120.2(5) yes
C51 . C52 . H521 . 120.4 no
C53 . C52 . H521 . 119.4 no
C52 . C53 . C48 . 121.0(5) yes
C52 . C53 . H531 . 119.6 no
C48 . C53 . H531 . 119.3 no
C47 . C54 . C55 . 118.6(4) yes
C47 . C54 . C59 . 122.9(4) yes
C55 . C54 . C59 . 118.4(4) yes
C54 . C55 . C56 . 120.3(5) yes
C54 . C55 . H551 . 120.0 no
C56 . C55 . H551 . 119.7 no
C55 . C56 . C57 . 120.2(5) yes
C55 . C56 . H561 . 119.9 no
C57 . C56 . H561 . 119.8 no
C56 . C57 . C58 . 120.1(5) yes
C56 . C57 . H571 . 119.5 no
C58 . C57 . H571 . 120.4 no
C57 . C58 . C59 . 119.9(5) yes
C57 . C58 . H581 . 119.0 no
C59 . C58 . H581 . 121.1 no
C58 . C59 . C54 . 121.2(4) yes
C58 . C59 . H591 . 119.5 no
C54 . C59 . H591 . 119.3 no
C42 . C60 . C61 . 113.0(4) yes
C42 . C60 . C67 . 114.0(4) yes
C61 . C60 . C67 . 111.3(3) yes
C42 . C60 . H601 . 106.0 no
C61 . C60 . H601 . 105.7 no
C67 . C60 . H601 . 106.0 no
C60 . C61 . C62 . 122.3(4) yes
C60 . C61 . C66 . 120.4(4) yes
C62 . C61 . C66 . 117.2(4) yes
C61 . C62 . C63 . 121.2(5) yes
C61 . C62 . H621 . 118.7 no
C63 . C62 . H621 . 120.1 no
C62 . C63 . C64 . 120.5(5) yes
C62 . C63 . H631 . 119.7 no
C64 . C63 . H631 . 119.8 no
C63 . C64 . C65 . 118.9(5) yes
C63 . C64 . H641 . 120.7 no
C65 . C64 . H641 . 120.4 no
C64 . C65 . C66 . 121.2(6) yes
C64 . C65 . H651 . 118.6 no
C66 . C65 . H651 . 120.2 no
C61 . C66 . C65 . 120.9(5) yes
C61 . C66 . H661 . 119.7 no
C65 . C66 . H661 . 119.3 no
C60 . C67 . C68 . 124.3(4) yes
C60 . C67 . C72 . 117.9(4) yes
C68 . C67 . C72 . 117.7(5) yes
C67 . C68 . C69 . 120.4(5) yes
C67 . C68 . H681 . 119.6 no
C69 . C68 . H681 . 119.9 no
C68 . C69 . C70 . 121.1(6) yes
C68 . C69 . H691 . 119.0 no
C70 . C69 . H691 . 119.9 no
C69 . C70 . C71 . 119.7(5) yes
C69 . C70 . H701 . 119.9 no
C71 . C70 . H701 . 120.3 no
C70 . C71 . C72 . 120.3(6) yes
C70 . C71 . H711 . 119.7 no
C72 . C71 . H711 . 120.0 no
C67 . C72 . C71 . 120.8(5) yes
C67 . C72 . H721 . 119.9 no
C71 . C72 . H721 . 119.4 no
Nb1 . C73 . P1 . 121.0(2) yes
Nb1 . C73 . H731 . 106.6 no
P1 . C73 . H731 . 106.7 no
Nb1 . C73 . H732 . 106.4 no
P1 . C73 . H732 . 106.4 no
H731 . C73 . H732 . 109.5 no
P1 . C74 . C75 . 121.6(4) yes
P1 . C74 . C79 . 122.0(4) yes
C75 . C74 . C79 . 116.4(4) yes
C74 . C75 . C76 . 121.0(6) yes
C74 . C75 . H751 . 119.4 no
C76 . C75 . H751 . 119.5 no
C75 . C76 . C77 . 119.5(6) yes
C75 . C76 . H761 . 120.8 no
C77 . C76 . H761 . 119.7 no
C76 . C77 . C78 . 120.3(5) yes
C76 . C77 . H771 . 119.2 no
C78 . C77 . H771 . 120.4 no
C77 . C78 . C79 . 120.1(6) yes
C77 . C78 . H781 . 119.8 no
C79 . C78 . H781 . 119.9 no
C78 . C79 . C74 . 122.8(5) yes
C78 . C79 . H791 . 119.8 no
C74 . C79 . H791 . 117.4 no
P1 . C80 . C81 . 120.2(4) yes
P1 . C80 . C85 . 120.5(4) yes
C81 . C80 . C85 . 119.2(5) yes
C80 . C81 . C82 . 119.4(5) yes
C80 . C81 . H811 . 120.3 no
C82 . C81 . H811 . 120.3 no
C81 . C82 . C83 . 121.4(6) yes
C81 . C82 . H821 . 118.6 no
C83 . C82 . H821 . 120.0 no
C82 . C83 . C84 . 119.5(5) yes
C82 . C83 . H831 . 119.2 no
C84 . C83 . H831 . 121.3 no
C83 . C84 . C85 . 120.1(5) yes
C83 . C84 . H841 . 120.0 no
C85 . C84 . H841 . 119.9 no
C80 . C85 . C84 . 120.3(5) yes
C80 . C85 . H851 . 119.0 no
C84 . C85 . H851 . 120.7 no
P1 . C86 . C87 . 119.4(3) yes
P1 . C86 . C91 . 121.3(4) yes
C87 . C86 . C91 . 119.2(4) yes
C86 . C87 . C88 . 119.8(4) yes
C86 . C87 . H871 . 119.7 no
C88 . C87 . H871 . 120.5 no
C87 . C88 . C89 . 120.0(5) yes
C87 . C88 . H881 . 120.0 no
C89 . C88 . H881 . 120.0 no
C88 . C89 . C90 . 120.4(5) yes
C88 . C89 . H891 . 120.3 no
C90 . C89 . H891 . 119.3 no
C89 . C90 . C91 . 120.3(5) yes
C89 . C90 . H901 . 120.0 no
C91 . C90 . H901 . 119.7 no
C86 . C91 . C90 . 120.3(5) yes
C86 . C91 . H911 . 119.5 no
C90 . C91 . H911 . 120.2 no
Nb1 . C92 . H921 . 109.4 no
Nb1 . C92 . H922 . 109.5 no
H921 . C92 . H922 . 109.5 no
Nb1 . C92 . H923 . 109.5 no
H921 . C92 . H923 . 109.5 no
H922 . C92 . H923 . 109.5 no
O4 . C93 . C94 . 119.9(4) yes
O4 . C93 . C98 . 119.9(4) yes
C94 . C93 . C98 . 120.1(4) yes
C93 . C94 . C95 . 119.0(4) yes
C93 . C94 . C103 . 118.8(4) yes
C95 . C94 . C103 . 122.2(4) yes
C94 . C95 . C96 . 122.9(4) yes
C94 . C95 . H951 . 118.6 no
C96 . C95 . H951 . 118.5 no
C95 . C96 . C97 . 116.7(4) yes
C95 . C96 . C99 . 119.9(4) yes
C97 . C96 . C99 . 123.4(4) yes
C96 . C97 . C98 . 123.4(5) yes
C96 . C97 . H971 . 118.1 no
C98 . C97 . H971 . 118.5 no
C93 . C98 . C97 . 117.8(4) yes
C93 . C98 . C116 . 121.1(4) yes
C97 . C98 . C116 . 121.2(4) yes
C96 . C99 . C100 . 108.3(4) yes
C96 . C99 . C101 . 111.8(4) yes
C100 . C99 . C101 . 109.7(5) yes
C96 . C99 . C102 . 112.3(4) yes
C100 . C99 . C102 . 107.1(5) yes
C101 . C99 . C102 . 107.5(4) yes
C99 . C100 . H1001 . 111.1 no
C99 . C100 . H1002 . 107.5 no
H1001 . C100 . H1002 . 109.5 no
C99 . C100 . H1003 . 109.8 no
H1001 . C100 . H1003 . 109.5 no
H1002 . C100 . H1003 . 109.5 no
C99 . C101 . H1011 . 110.3 no
C99 . C101 . H1012 . 106.8 no
H1011 . C101 . H1012 . 109.5 no
C99 . C101 . H1013 . 111.3 no
H1011 . C101 . H1013 . 109.5 no
H1012 . C101 . H1013 . 109.5 no
C99 . C102 . H1021 . 110.2 no
C99 . C102 . H1022 . 108.8 no
H1021 . C102 . H1022 . 109.5 no
C99 . C102 . H1023 . 109.4 no
H1021 . C102 . H1023 . 109.5 no
H1022 . C102 . H1023 . 109.5 no
C94 . C103 . C104 . 115.5(4) yes
C94 . C103 . C110 . 112.0(4) yes
C104 . C103 . C110 . 111.2(4) yes
C94 . C103 . H1031 . 105.8 no
C104 . C103 . H1031 . 105.7 no
C110 . C103 . H1031 . 105.8 no
C103 . C104 . C105 . 123.8(4) yes
C103 . C104 . C109 . 117.8(4) yes
C105 . C104 . C109 . 118.3(5) yes
C104 . C105 . C106 . 120.6(5) yes
C104 . C105 . H1051 . 118.8 no
C106 . C105 . H1051 . 120.6 no
C105 . C106 . C107 . 120.7(6) yes
C105 . C106 . H1061 . 120.5 no
C107 . C106 . H1061 . 118.8 no
C106 . C107 . C108 . 119.4(5) yes
C106 . C107 . H1071 . 120.9 no
C108 . C107 . H1071 . 119.7 no
C107 . C108 . C109 . 119.9(6) yes
C107 . C108 . H1081 . 119.8 no
C109 . C108 . H1081 . 120.4 no
C104 . C109 . C108 . 121.2(6) yes
C104 . C109 . H1091 . 119.2 no
C108 . C109 . H1091 . 119.6 no
C103 . C110 . C111 . 120.4(4) yes
C103 . C110 . C115 . 121.1(4) yes
C111 . C110 . C115 . 118.5(4) yes
C110 . C111 . C112 . 121.3(5) yes
C110 . C111 . H1111 . 118.4 no
C112 . C111 . H1111 . 120.3 no
C111 . C112 . C113 . 120.4(5) yes
C111 . C112 . H1121 . 119.6 no
C113 . C112 . H1121 . 120.1 no
C112 . C113 . C114 . 118.6(5) yes
C112 . C113 . H1131 . 121.1 no
C114 . C113 . H1131 . 120.3 no
C113 . C114 . C115 . 120.7(5) yes
C113 . C114 . H1141 . 120.0 no
C115 . C114 . H1141 . 119.3 no
C114 . C115 . C110 . 120.4(5) yes
C114 . C115 . H1151 . 120.5 no
C110 . C115 . H1151 . 119.1 no
C98 . C116 . C117 . 113.4(3) yes
C98 . C116 . C123 . 111.6(3) yes
C117 . C116 . C123 . 110.9(4) yes
C98 . C116 . H1161 . 106.3 no
C117 . C116 . H1161 . 107.2 no
C123 . C116 . H1161 . 107.1 no
C116 . C117 . C118 . 121.9(4) yes
C116 . C117 . C122 . 119.2(4) yes
C118 . C117 . C122 . 118.6(4) yes
C117 . C118 . C119 . 120.6(4) yes
C117 . C118 . H1181 . 119.5 no
C119 . C118 . H1181 . 119.9 no
C118 . C119 . C120 . 118.9(5) yes
C118 . C119 . H1191 . 120.2 no
C120 . C119 . H1191 . 120.8 no
C119 . C120 . C121 . 120.8(5) yes
C119 . C120 . H1201 . 119.3 no
C121 . C120 . H1201 . 119.9 no
C120 . C121 . C122 . 119.6(5) yes
C120 . C121 . H1211 . 119.9 no
C122 . C121 . H1211 . 120.5 no
C121 . C122 . C117 . 121.3(5) yes
C121 . C122 . H1221 . 119.6 no
C117 . C122 . H1221 . 119.0 no
C116 . C123 . C124 . 119.4(4) yes
C116 . C123 . C128 . 124.1(4) yes
C124 . C123 . C128 . 116.5(5) yes
C123 . C124 . C125 . 122.5(5) yes
C123 . C124 . H1241 . 118.0 no
C125 . C124 . H1241 . 119.5 no
C124 . C125 . C126 . 119.6(5) yes
C124 . C125 . H1251 . 120.3 no
C126 . C125 . H1251 . 120.1 no
C125 . C126 . C127 . 119.4(5) yes
C125 . C126 . H1261 . 120.8 no
C127 . C126 . H1261 . 119.8 no
C126 . C127 . C128 . 120.7(5) yes
C126 . C127 . H1271 . 119.8 no
C128 . C127 . H1271 . 119.6 no
C123 . C128 . C127 . 121.4(5) yes
C123 . C128 . H1281 . 118.6 no
C127 . C128 . H1281 . 120.0 no
O5 . C129 . C130 . 119.8(4) yes
O5 . C129 . C134 . 119.6(4) yes
C130 . C129 . C134 . 120.5(4) yes
C129 . C130 . C131 . 118.8(4) yes
C129 . C130 . C139 . 120.7(4) yes
C131 . C130 . C139 . 120.4(4) yes
C130 . C131 . C132 . 122.3(4) yes
C130 . C131 . H1311 . 118.1 no
C132 . C131 . H1311 . 119.6 no
C131 . C132 . C133 . 117.5(4) yes
C131 . C132 . C135 . 119.1(4) yes
C133 . C132 . C135 . 123.3(4) yes
C132 . C133 . C134 . 122.4(4) yes
C132 . C133 . H1331 . 119.1 no
C134 . C133 . H1331 . 118.5 no
C129 . C134 . C133 . 118.2(4) yes
C129 . C134 . C152 . 121.1(4) yes
C133 . C134 . C152 . 120.7(4) yes
C132 . C135 . C136 . 108.3(4) yes
C132 . C135 . C137 . 109.6(4) yes
C136 . C135 . C137 . 110.1(5) yes
C132 . C135 . C138 . 112.4(5) yes
C136 . C135 . C138 . 106.7(5) yes
C137 . C135 . C138 . 109.7(5) yes
C135 . C136 . H1361 . 108.6 no
C135 . C136 . H1362 . 110.1 no
H1361 . C136 . H1362 . 109.5 no
C135 . C136 . H1363 . 109.7 no
H1361 . C136 . H1363 . 109.5 no
H1362 . C136 . H1363 . 109.5 no
C135 . C137 . H1371 . 110.2 no
C135 . C137 . H1372 . 110.0 no
H1371 . C137 . H1372 . 109.5 no
C135 . C137 . H1373 . 108.2 no
H1371 . C137 . H1373 . 109.5 no
H1372 . C137 . H1373 . 109.5 no
C135 . C138 . H1381 . 109.6 no
C135 . C138 . H1382 . 108.4 no
H1381 . C138 . H1382 . 109.5 no
C135 . C138 . H1383 . 110.4 no
H1381 . C138 . H1383 . 109.5 no
H1382 . C138 . H1383 . 109.5 no
C130 . C139 . C140 . 110.1(4) yes
C130 . C139 . C146 . 113.0(4) yes
C140 . C139 . C146 . 112.3(4) yes
C130 . C139 . H1391 . 106.9 no
C140 . C139 . H1391 . 107.0 no
C146 . C139 . H1391 . 107.2 no
C139 . C140 . C141 . 120.5(4) yes
C139 . C140 . C145 . 121.7(4) yes
C141 . C140 . C145 . 117.8(5) yes
C140 . C141 . C142 . 122.1(5) yes
C140 . C141 . H1411 . 119.1 no
C142 . C141 . H1411 . 118.7 no
C141 . C142 . C143 . 119.4(5) yes
C141 . C142 . H1421 . 120.2 no
C143 . C142 . H1421 . 120.4 no
C142 . C143 . C144 . 119.0(5) yes
C142 . C143 . H1431 . 119.5 no
C144 . C143 . H1431 . 121.5 no
C143 . C144 . C145 . 121.6(5) yes
C143 . C144 . H1441 . 118.8 no
C145 . C144 . H1441 . 119.5 no
C140 . C145 . C144 . 120.1(5) yes
C140 . C145 . H1451 . 119.2 no
C144 . C145 . H1451 . 120.7 no
C139 . C146 . C147 . 123.6(5) yes
C139 . C146 . C151 . 118.1(5) yes
C147 . C146 . C151 . 118.4(5) yes
C146 . C147 . C148 . 120.4(6) yes
C146 . C147 . H1471 . 118.4 no
C148 . C147 . H1471 . 121.3 no
C147 . C148 . C149 . 121.7(8) yes
C147 . C148 . H1481 . 118.5 no
C149 . C148 . H1481 . 119.8 no
C148 . C149 . C150 . 118.4(7) yes
C148 . C149 . H1491 . 121.5 no
C150 . C149 . H1491 . 120.0 no
C149 . C150 . C151 . 120.5(8) yes
C149 . C150 . H1501 . 119.7 no
C151 . C150 . H1501 . 119.6 no
C146 . C151 . C150 . 120.7(7) yes
C146 . C151 . H1511 . 119.3 no
C150 . C151 . H1511 . 120.0 no
C134 . C152 . C153 . 112.3(4) yes
C134 . C152 . C159 . 113.2(4) yes
C153 . C152 . C159 . 112.7(4) yes
C134 . C152 . H1521 . 106.2 no
C153 . C152 . H1521 . 106.1 no
C159 . C152 . H1521 . 105.7 no
C152 . C153 . C154 . 119.3(5) yes
C152 . C153 . C158 . 122.3(5) yes
C154 . C153 . C158 . 118.4(5) yes
C153 . C154 . C155 . 123.6(6) yes
C153 . C154 . H1541 . 118.0 no
C155 . C154 . H1541 . 118.3 no
C154 . C155 . C156 . 116.4(7) yes
C154 . C155 . H1551 . 121.6 no
C156 . C155 . H1551 . 121.9 no
C155 . C156 . C157 . 120.7(7) yes
C155 . C156 . H1561 . 118.2 no
C157 . C156 . H1561 . 121.0 no
C156 . C157 . C158 . 121.4(7) yes
C156 . C157 . H1571 . 117.4 no
C158 . C157 . H1571 . 121.2 no
C157 . C158 . C153 . 119.4(7) yes
C157 . C158 . H1581 . 107.5 no
C153 . C158 . H1581 . 107.4 no
C157 . C158 . H1582 . 107.0 no
C153 . C158 . H1582 . 105.9 no
H1581 . C158 . H1582 . 109.5 no
C152 . C159 . C160 . 121.4(5) yes
C152 . C159 . C164 . 120.0(5) yes
C160 . C159 . C164 . 118.5(5) yes
C159 . C160 . C161 . 119.9(7) yes
C159 . C160 . H1601 . 118.8 no
C161 . C160 . H1601 . 121.3 no
C160 . C161 . C162 . 119.4(8) yes
C160 . C161 . H1611 . 120.9 no
C162 . C161 . H1611 . 119.6 no
C161 . C162 . C163 . 123.0(7) yes
C161 . C162 . H1621 . 119.3 no
C163 . C162 . H1621 . 117.7 no
C162 . C163 . C164 . 119.2(7) yes
C162 . C163 . H1631 . 120.2 no
C164 . C163 . H1631 . 120.6 no
C163 . C164 . C159 . 119.8(7) yes
C163 . C164 . H1641 . 120.5 no
C159 . C164 . H1641 . 119.7 no
Nb2 . C165 . P2 . 121.7(2) yes
Nb2 . C165 . H1651 . 106.3 no
P2 . C165 . H1651 . 106.2 no
Nb2 . C165 . H1652 . 106.4 no
P2 . C165 . H1652 . 106.4 no
H1651 . C165 . H1652 . 109.5 no
P2 . C166 . C167 . 115.50(7) yes
P2 . C166 . C171 . 115.48(7) yes
C167 . C166 . C171 . 128.95(7) yes
C166 . C167 . C168 . 112.56(7) yes
C166 . C167 . H1671 . 120.6 no
C168 . C167 . H1671 . 124.7 no
C167 . C168 . C169 . 121.67(7) yes
C167 . C168 . H1681 . 116.3 no
C169 . C168 . H1681 . 121.6 no
C168 . C169 . C170 . 121.73(7) yes
C168 . C169 . H1691 . 117.0 no
C170 . C169 . H1691 . 120.7 no
C169 . C170 . C171 . 121.64(7) yes
C169 . C170 . H1701 . 117.1 no
C171 . C170 . H1701 . 120.1 no
C170 . C171 . C166 . 112.54(7) yes
C170 . C171 . H1711 . 122.0 no
C166 . C171 . H1711 . 124.2 no
P2 . C172 . C173 . 119.6(4) yes
P2 . C172 . C177 . 120.6(4) yes
C173 . C172 . C177 . 119.5(4) yes
C172 . C173 . C174 . 120.5(5) yes
C172 . C173 . H1731 . 119.5 no
C174 . C173 . H1731 . 120.0 no
C173 . C174 . C175 . 119.4(5) yes
C173 . C174 . H1741 . 120.0 no
C175 . C174 . H1741 . 120.6 no
C174 . C175 . C176 . 119.2(5) yes
C174 . C175 . H1751 . 120.3 no
C176 . C175 . H1751 . 120.5 no
C175 . C176 . C177 . 121.5(6) yes
C175 . C176 . H1761 . 119.0 no
C177 . C176 . H1761 . 119.5 no
C172 . C177 . C176 . 119.8(5) yes
C172 . C177 . H1771 . 120.0 no
C176 . C177 . H1771 . 120.1 no
P2 . C178 . C179 . 119.6(3) yes
P2 . C178 . C183 . 120.1(4) yes
C179 . C178 . C183 . 120.3(4) yes
C178 . C179 . C180 . 119.0(4) yes
C178 . C179 . H1791 . 120.3 no
C180 . C179 . H1791 . 120.7 no
C179 . C180 . C181 . 120.5(5) yes
C179 . C180 . H1801 . 119.9 no
C181 . C180 . H1801 . 119.6 no
C180 . C181 . C182 . 120.5(5) yes
C180 . C181 . H1811 . 119.9 no
C182 . C181 . H1811 . 119.6 no
C181 . C182 . C183 . 119.6(5) yes
C181 . C182 . H1821 . 119.7 no
C183 . C182 . H1821 . 120.7 no
C182 . C183 . C178 . 120.1(5) yes
C182 . C183 . H1831 . 119.7 no
C178 . C183 . H1831 . 120.2 no
Nb2 . C184 . H1841 . 109.4 no
Nb2 . C184 . H1842 . 109.6 no
H1841 . C184 . H1842 . 109.5 no
Nb2 . C184 . H1843 . 109.4 no
H1841 . C184 . H1843 . 109.5 no
H1842 . C184 . H1843 . 109.5 no
C186 . C185 . C190 . 122.30(7) yes
C186 . C185 . H1851 . 119.1 no
C190 . C185 . H1851 . 118.5 no
C185 . C186 . C187 . 119.53(7) yes
C185 . C186 . H1861 . 119.8 no
C187 . C186 . H1861 . 120.6 no
C186 . C187 . C188 . 117.86(7) yes
C186 . C187 . H1871 . 120.8 no
C188 . C187 . H1871 . 121.2 no
C187 . C188 . C189 . 122.65(7) yes
C187 . C188 . H1881 . 118.5 no
C189 . C188 . H1881 . 118.6 no
C188 . C189 . C190 . 117.89(7) yes
C188 . C189 . H1891 . 120.9 no
C190 . C189 . H1891 . 121.0 no
C189 . C190 . C185 . 119.56(7) yes
C189 . C190 . H1901 . 120.1 no
C185 . C190 . H1901 . 120.2 no
C192 . C191 . C196 . 122.30(7) yes
C192 . C191 . H1911 . 115.3 no
C196 . C191 . H1911 . 122.4 no
C191 . C192 . C193 . 119.54(7) yes
C191 . C192 . H1921 . 123.4 no
C193 . C192 . H1921 . 116.8 no
C192 . C193 . C194 . 117.86(7) yes
C192 . C193 . H1931 . 124.1 no
C194 . C193 . H1931 . 117.8 no
C193 . C194 . C195 . 122.63(7) yes
C193 . C194 . H1941 . 121.8 no
C195 . C194 . H1941 . 115.3 no
C194 . C195 . C196 . 117.82(7) yes
C194 . C195 . H1951 . 124.5 no
C196 . C195 . H1951 . 117.6 no
C195 . C196 . C191 . 119.47(7) yes
C195 . C196 . H1961 . 123.9 no
C191 . C196 . H1961 . 116.6 no
C198 . C197 . C202 . 122.31(7) yes
C198 . C197 . H1971 . 117.6 no
C202 . C197 . H1971 . 119.8 no
C197 . C198 . C199 . 119.58(7) yes
C197 . C198 . H1981 . 121.1 no
C199 . C198 . H1981 . 119.3 no
C198 . C199 . C200 . 117.89(7) yes
C198 . C199 . H1991 . 122.1 no
C200 . C199 . H1991 . 120.0 no
C199 . C200 . C201 . 122.59(7) yes
C199 . C200 . H2001 . 119.8 no
C201 . C200 . H2001 . 117.5 no
C200 . C201 . C202 . 117.78(7) yes
C200 . C201 . H2011 . 122.1 no
C202 . C201 . H2011 . 119.9 no
C201 . C202 . C197 . 119.50(7) yes
C201 . C202 . H2021 . 121.3 no
C197 . C202 . H2021 . 118.8 no
C204 . C203 . C208 . 122.35(7) yes
C204 . C203 . H2031 . 119.0 no
C208 . C203 . H2031 . 118.7 no
C203 . C204 . C205 . 119.56(7) yes
C203 . C204 . H2041 . 120.0 no
C205 . C204 . H2041 . 120.4 no
C204 . C205 . C206 . 117.81(7) yes
C204 . C205 . H2051 . 121.2 no
C206 . C205 . H2051 . 121.0 no
C205 . C206 . C207 . 122.58(7) yes
C205 . C206 . H2061 . 118.6 no
C207 . C206 . H2061 . 118.7 no
C206 . C207 . C208 . 117.80(7) yes
C206 . C207 . H2071 . 120.9 no
C208 . C207 . H2071 . 121.3 no
C207 . C208 . C203 . 119.53(7) yes
C207 . C208 . H2081 . 120.2 no
C203 . C208 . H2081 . 120.3 no
C210 . C209 . C214 . 122.30(7) yes
C210 . C209 . H2091 . 119.1 no
C214 . C209 . H2091 . 118.6 no
C209 . C210 . C211 . 119.50(7) yes
C209 . C210 . H2101 . 119.8 no
C211 . C210 . H2101 . 120.6 no
C210 . C211 . C212 . 117.81(7) yes
C210 . C211 . H2111 . 120.7 no
C212 . C211 . H2111 . 121.4 no
C211 . C212 . C213 . 122.58(7) yes
C211 . C212 . H2121 . 118.5 no
C213 . C212 . H2121 . 119.0 no
C212 . C213 . C214 . 117.79(7) yes
C212 . C213 . H2131 . 120.9 no
C214 . C213 . H2131 . 121.3 no
C213 . C214 . C209 . 119.49(7) yes
C213 . C214 . H2141 . 120.1 no
C209 . C214 . H2141 . 120.4 no
C216 . C215 . C220 . 122.33(7) yes
C216 . C215 . H2151 . 118.4 no
C220 . C215 . H2151 . 119.1 no
C316 . C215 . C320 . 122.28(7) yes
C316 . C215 . H2152 . 118.8 no
C320 . C215 . H2152 . 119.0 no
C215 . C216 . C217 . 119.52(7) yes
C215 . C216 . H2161 . 120.1 no
C217 . C216 . H2161 . 120.1 no
C216 . C217 . C218 . 117.84(7) yes
C216 . C217 . H2171 . 121.0 no
C218 . C217 . H2171 . 121.0 no
C217 . C218 . C219 . 122.54(7) yes
C217 . C218 . H2181 . 118.8 no
C219 . C218 . H2181 . 118.6 no
C218 . C219 . C220 . 117.76(7) yes
C218 . C219 . H2191 . 121.3 no
C220 . C219 . H2191 . 120.9 no
C219 . C220 . C215 . 119.49(7) yes
C219 . C220 . H2201 . 120.6 no
C215 . C220 . H2201 . 119.9 no
C215 . C316 . C317 . 119.52(7) yes
C215 . C316 . H3161 . 120.4 no
C317 . C316 . H3161 . 120.0 no
C316 . C317 . C318 . 117.81(7) yes
C316 . C317 . H3171 . 121.3 no
C318 . C317 . H3171 . 120.7 no
C317 . C318 . C319 . 122.56(7) yes
C317 . C318 . H3181 . 118.7 no
C319 . C318 . H3181 . 118.5 no
C318 . C319 . C320 . 117.85(7) yes
C318 . C319 . H3191 . 121.0 no
C320 . C319 . H3191 . 121.1 no
C319 . C320 . C215 . 119.53(7) yes
C319 . C320 . H3201 . 120.4 no
C215 . C320 . H3201 . 119.9 no
C40 . C431 . C441 . 110.84(6) yes
C40 . C431 . C451 . 107.68(7) yes
C441 . C431 . C451 . 108.69(7) yes
C40 . C431 . C461 . 110.84(6) yes
C441 . C431 . C461 . 110.03(6) yes
C451 . C431 . C461 . 108.69(7) yes
C431 . C441 . H4411 . 109.5 no
C431 . C441 . H4412 . 109.4 no
H4411 . C441 . H4412 . 109.5 no
C431 . C441 . H4413 . 109.5 no
H4411 . C441 . H4413 . 109.5 no
H4412 . C441 . H4413 . 109.5 no
C431 . C451 . H4511 . 108.9 no
C431 . C451 . H4512 . 108.3 no
H4511 . C451 . H4512 . 109.5 no
C431 . C451 . H4513 . 111.2 no
H4511 . C451 . H4513 . 109.5 no
H4512 . C451 . H4513 . 109.5 no
C431 . C461 . H4611 . 109.7 no
C431 . C461 . H4612 . 110.9 no
H4611 . C461 . H4612 . 109.5 no
C431 . C461 . H4613 . 107.8 no
H4611 . C461 . H4613 . 109.5 no
H4612 . C461 . H4613 . 109.5 no
P2 . C566 . C567 . 115.52(6) yes
P2 . C566 . C571 . 115.48(6) yes
C567 . C566 . C571 . 128.99(6) yes
C566 . C567 . C568 . 112.57(7) yes
C566 . C567 . H5671 . 122.2 no
C568 . C567 . H5671 . 123.5 no
C567 . C568 . C569 . 121.67(7) yes
C567 . C568 . H5681 . 117.6 no
C569 . C568 . H5681 . 120.3 no
C568 . C569 . C570 . 121.74(7) yes
C568 . C569 . H5691 . 118.4 no
C570 . C569 . H5691 . 119.7 no
C569 . C570 . C571 . 121.66(7) yes
C569 . C570 . H5701 . 118.7 no
C571 . C570 . H5701 . 119.0 no
C570 . C571 . C566 . 112.58(7) yes
C570 . C571 . H5711 . 123.3 no
C566 . C571 . H5711 . 122.6 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
O2 Nb1 O1 C1 66.2(9) . . . . no
O3 Nb1 O1 C1 -100.1(8) . . . . no
C73 Nb1 O1 C1 147.0(8) . . . . no
C92 Nb1 O1 C1 8.1(8) . . . . no
O1 Nb1 O2 C37 -66.9(6) . . . . no
O3 Nb1 O2 C37 99.5(5) . . . . no
C73 Nb1 O2 C37 -147.1(5) . . . . no
C92 Nb1 O2 C37 -8.7(5) . . . . no
O1 Nb1 C73 P1 95.3(3) . . . . no
O2 Nb1 C73 P1 -109.3(3) . . . . no
O3 Nb1 C73 P1 -7.4(3) . . . . no
C92 Nb1 C73 P1 171.9(2) . . . . no
O5 Nb2 O4 C93 71.9(7) . . . . no
O6 Nb2 O4 C93 -96.7(6) . . . . no
C165 Nb2 O4 C93 149.7(6) . . . . no
C184 Nb2 O4 C93 12.1(6) . . . . no
O4 Nb2 C165 P2 109.0(3) . . . . no
O5 Nb2 C165 P2 -95.9(3) . . . . no
O6 Nb2 C165 P2 6.3(3) . . . . no
C184 Nb2 C165 P2 -173.1(2) . . . . no
C86 P1 C74 C79 126.8(5) . . . . no
C73 P1 C80 C81 -101.6(4) . . . . no
C73 P1 C80 C85 81.4(4) . . . . no
C74 P1 C80 C81 21.9(5) . . . . no
C74 P1 C80 C85 -155.1(4) . . . . no
C86 P1 C80 C81 135.2(4) . . . . no
C86 P1 C80 C85 -41.8(4) . . . . no
C74 P1 C73 Nb1 179.5(2) . . . . no
C80 P1 C73 Nb1 -60.6(3) . . . . no
C86 P1 C73 Nb1 60.2(3) . . . . no
C73 P1 C74 C75 -175.8(4) . . . . no
C73 P1 C74 C79 4.6(5) . . . . no
C80 P1 C74 C75 59.9(5) . . . . no
C80 P1 C74 C79 -119.7(5) . . . . no
C86 P1 C74 C75 -53.7(5) . . . . no
C80 P1 C86 C91 -34.5(5) . . . . no
C74 P1 C86 C87 -98.9(4) . . . . no
C73 P1 C86 C87 23.9(4) . . . . no
C73 P1 C86 C91 -158.9(4) . . . . no
C74 P1 C86 C91 78.4(4) . . . . no
C80 P1 C86 C87 148.3(4) . . . . no
C178 P2 C165 Nb2 -59.6(3) . . . . no
C172 P2 C165 Nb2 60.7(3) . . . . no
C566 P2 C172 C177 -11.5(5) . . . . no
C566 P2 C165 Nb2 179.0(4) . . . . no
C165 P2 C172 C173 -77.9(4) . . . . no
C165 P2 C172 C177 108.3(4) . . . . no
C178 P2 C172 C173 45.3(4) . . . . no
C178 P2 C172 C177 -128.4(4) . . . . no
C566 P2 C172 C173 162.3(4) . . . . no
C165 P2 C566 C567 149.4(8) . . . . no
C165 P2 C566 C571 -29.6(10) . . . . no
C172 P2 C566 C567 -87.5(9) . . . . no
C172 P2 C566 C571 93.5(9) . . . . no
C178 P2 C566 C567 27.0(10) . . . . no
C178 P2 C566 C571 -152.0(8) . . . . no
C566 P2 C178 C179 95.9(5) . . . . no
C566 P2 C178 C183 -80.8(6) . . . . no
C172 P2 C178 C179 -149.7(4) . . . . no
C165 P2 C178 C179 -24.9(5) . . . . no
C165 P2 C178 C183 158.4(4) . . . . no
C172 P2 C178 C183 33.6(5) . . . . no
Nb1 O1 C1 C2 -90.2(9) . . . . no
Nb1 O1 C1 C6 92.5(9) . . . . no
Nb1 O2 C37 C38 -81.7(6) . . . . no
Nb1 O2 C37 C42 98.4(6) . . . . no
Nb2 O4 C93 C94 -99.5(6) . . . . no
Nb2 O4 C93 C98 78.7(7) . . . . no
O1 C1 C6 C5 172.8(4) . . . . no
O1 C1 C2 C3 -172.6(4) . . . . no
O1 C1 C2 C11 6.7(7) . . . . no
C6 C1 C2 C3 4.7(7) . . . . no
C6 C1 C2 C11 -176.1(4) . . . . no
C2 C1 C6 C24 170.3(4) . . . . no
O1 C1 C6 C24 -12.4(6) . . . . no
C2 C1 C6 C5 -4.5(7) . . . . no
C1 C2 C11 C18 -92.4(6) . . . . no
C1 C2 C3 C4 -1.6(7) . . . . no
C11 C2 C3 C4 179.2(4) . . . . no
C1 C2 C11 C12 135.7(5) . . . . no
C3 C2 C11 C12 -45.1(6) . . . . no
C3 C2 C11 C18 86.9(6) . . . . no
C2 C3 C4 C5 -1.6(7) . . . . no
C2 C3 C4 C7 177.7(4) . . . . no
C5 C4 C7 C8 -176.0(5) . . . . no
C3 C4 C5 C6 1.7(7) . . . . no
C7 C4 C5 C6 -177.6(4) . . . . no
C3 C4 C7 C8 4.8(7) . . . . no
C3 C4 C7 C9 -118.3(5) . . . . no
C3 C4 C7 C10 121.8(6) . . . . no
C5 C4 C7 C9 61.0(6) . . . . no
C5 C4 C7 C10 -58.9(6) . . . . no
C4 C5 C6 C1 1.3(7) . . . . no
C4 C5 C6 C24 -173.6(4) . . . . no
C1 C6 C24 C25 148.3(4) . . . . no
C1 C6 C24 C31 -84.6(5) . . . . no
C5 C6 C24 C25 -37.1(6) . . . . no
C5 C6 C24 C31 90.1(5) . . . . no
C2 C11 C12 C13 -85.7(6) . . . . no
C2 C11 C12 C17 92.9(6) . . . . no
C18 C11 C12 C13 142.5(5) . . . . no
C18 C11 C12 C17 -38.9(7) . . . . no
C2 C11 C18 C19 -179.5(5) . . . . no
C2 C11 C18 C23 4.3(7) . . . . no
C12 C11 C18 C19 -49.5(7) . . . . no
C12 C11 C18 C23 134.3(6) . . . . no
C11 C12 C13 C14 179.2(5) . . . . no
C17 C12 C13 C14 0.5(9) . . . . no
C11 C12 C17 C16 -179.0(6) . . . . no
C13 C12 C17 C16 -0.4(9) . . . . no
C12 C13 C14 C15 -0.4(10) . . . . no
C13 C14 C15 C16 0.1(11) . . . . no
C14 C15 C16 C17 0.0(12) . . . . no
C15 C16 C17 C12 0.1(11) . . . . no
C11 C18 C19 C20 -177.5(6) . . . . no
C23 C18 C19 C20 -1.1(10) . . . . no
C11 C18 C23 C22 176.2(5) . . . . no
C19 C18 C23 C22 -0.1(9) . . . . no
C18 C19 C20 C21 1.1(11) . . . . no
C19 C20 C21 C22 0.1(11) . . . . no
C20 C21 C22 C23 -1.3(11) . . . . no
C21 C22 C23 C18 1.3(10) . . . . no
C6 C24 C31 C32 -48.2(6) . . . . no
C6 C24 C31 C36 133.9(4) . . . . no
C6 C24 C25 C26 -54.7(6) . . . . no
C6 C24 C25 C30 125.2(5) . . . . no
C31 C24 C25 C26 178.7(5) . . . . no
C31 C24 C25 C30 -1.4(7) . . . . no
C25 C24 C31 C36 -99.6(5) . . . . no
C25 C24 C31 C32 78.3(5) . . . . no
C24 C25 C26 C27 178.7(6) . . . . no
C26 C25 C30 C29 -0.9(9) . . . . no
C30 C25 C26 C27 -1.2(9) . . . . no
C24 C25 C30 C29 179.2(6) . . . . no
C25 C26 C27 C28 3.9(12) . . . . no
C26 C27 C28 C29 -4.4(14) . . . . no
C27 C28 C29 C30 2.3(14) . . . . no
C28 C29 C30 C25 0.3(12) . . . . no
C24 C31 C32 C33 -175.3(5) . . . . no
C32 C31 C36 C35 -0.5(7) . . . . no
C36 C31 C32 C33 2.6(7) . . . . no
C24 C31 C36 C35 177.5(4) . . . . no
C31 C32 C33 C34 -2.7(8) . . . . no
C32 C33 C34 C35 0.7(9) . . . . no
C33 C34 C35 C36 1.5(8) . . . . no
C34 C35 C36 C31 -1.6(7) . . . . no
C38 C37 C42 C41 -0.7(7) . . . . no
C38 C37 C42 C60 175.6(4) . . . . no
O2 C37 C38 C39 -177.8(4) . . . . no
O2 C37 C38 C47 -0.7(7) . . . . no
C42 C37 C38 C39 2.2(7) . . . . no
C42 C37 C38 C47 179.2(4) . . . . no
O2 C37 C42 C41 179.3(4) . . . . no
O2 C37 C42 C60 -4.5(6) . . . . no
C37 C38 C39 C40 -1.7(7) . . . . no
C47 C38 C39 C40 -178.7(4) . . . . no
C37 C38 C47 C48 143.8(4) . . . . no
C37 C38 C47 C54 -89.8(5) . . . . no
C39 C38 C47 C48 -39.3(6) . . . . no
C39 C38 C47 C54 87.2(5) . . . . no
C38 C39 C40 C41 -0.4(6) . . . . no
C38 C39 C40 C43 -179.7(4) . . . . no
C39 C40 C41 C42 2.1(6) . . . . no
C43 C40 C41 C42 -178.6(4) . . . . no
C39 C40 C43 C44 -14.4(7) . . . . no
C39 C40 C43 C45 104.4(7) . . . . no
C39 C40 C43 C46 -136.9(7) . . . . no
C41 C40 C43 C44 166.3(5) . . . . no
C41 C40 C43 C45 -74.9(7) . . . . no
C41 C40 C43 C46 43.8(8) . . . . no
C40 C41 C42 C37 -1.5(7) . . . . no
C40 C41 C42 C60 -177.7(4) . . . . no
C37 C42 C60 C61 -155.7(4) . . . . no
C37 C42 C60 C67 76.0(5) . . . . no
C41 C42 C60 C61 20.5(6) . . . . no
C41 C42 C60 C67 -107.9(5) . . . . no
C38 C47 C48 C49 -64.6(5) . . . . no
C38 C47 C48 C53 115.5(5) . . . . no
C54 C47 C48 C49 168.4(4) . . . . no
C54 C47 C48 C53 -11.4(6) . . . . no
C38 C47 C54 C55 156.0(4) . . . . no
C38 C47 C54 C59 -28.2(6) . . . . no
C48 C47 C54 C55 -78.1(5) . . . . no
C48 C47 C54 C59 97.7(5) . . . . no
C47 C48 C49 C50 179.6(5) . . . . no
C49 C48 C53 C52 0.0(7) . . . . no
C53 C48 C49 C50 -0.5(7) . . . . no
C47 C48 C53 C52 179.9(5) . . . . no
C48 C49 C50 C51 0.0(8) . . . . no
C49 C50 C51 C52 0.9(8) . . . . no
C50 C51 C52 C53 -1.4(8) . . . . no
C51 C52 C53 C48 1.0(8) . . . . no
C47 C54 C59 C58 -174.6(5) . . . . no
C47 C54 C55 C56 174.0(4) . . . . no
C59 C54 C55 C56 -2.0(7) . . . . no
C55 C54 C59 C58 1.3(7) . . . . no
C54 C55 C56 C57 1.1(8) . . . . no
C55 C56 C57 C58 0.6(9) . . . . no
C56 C57 C58 C59 -1.4(9) . . . . no
C57 C58 C59 C54 0.4(8) . . . . no
C61 C60 C67 C68 -127.9(5) . . . . no
C42 C60 C61 C62 -83.4(6) . . . . no
C42 C60 C61 C66 95.0(5) . . . . no
C67 C60 C61 C62 46.4(6) . . . . no
C67 C60 C61 C66 -135.3(5) . . . . no
C42 C60 C67 C68 1.3(6) . . . . no
C42 C60 C67 C72 -177.0(4) . . . . no
C61 C60 C67 C72 53.7(6) . . . . no
C66 C61 C62 C63 -1.3(8) . . . . no
C60 C61 C62 C63 177.1(5) . . . . no
C60 C61 C66 C65 -178.7(6) . . . . no
C62 C61 C66 C65 -0.3(8) . . . . no
C61 C62 C63 C64 1.6(8) . . . . no
C62 C63 C64 C65 -0.4(9) . . . . no
C63 C64 C65 C66 -1.1(11) . . . . no
C64 C65 C66 C61 1.5(10) . . . . no
C60 C67 C68 C69 -177.1(4) . . . . no
C72 C67 C68 C69 1.3(7) . . . . no
C60 C67 C72 C71 178.1(5) . . . . no
C68 C67 C72 C71 -0.3(8) . . . . no
C67 C68 C69 C70 -0.8(8) . . . . no
C68 C69 C70 C71 -0.7(9) . . . . no
C69 C70 C71 C72 1.6(9) . . . . no
C70 C71 C72 C67 -1.1(9) . . . . no
P1 C74 C75 C76 179.5(5) . . . . no
C79 C74 C75 C76 -0.9(8) . . . . no
P1 C74 C79 C78 -179.8(5) . . . . no
C75 C74 C79 C78 0.6(8) . . . . no
C74 C75 C76 C77 1.0(9) . . . . no
C75 C76 C77 C78 -0.8(10) . . . . no
C76 C77 C78 C79 0.6(10) . . . . no
C77 C78 C79 C74 -0.5(10) . . . . no
P1 C80 C81 C82 -175.7(4) . . . . no
C85 C80 C81 C82 1.3(8) . . . . no
P1 C80 C85 C84 174.3(4) . . . . no
C81 C80 C85 C84 -2.7(7) . . . . no
C80 C81 C82 C83 0.9(9) . . . . no
C81 C82 C83 C84 -1.6(9) . . . . no
C82 C83 C84 C85 0.2(9) . . . . no
C83 C84 C85 C80 2.0(8) . . . . no
P1 C86 C87 C88 176.5(4) . . . . no
C91 C86 C87 C88 -0.8(7) . . . . no
P1 C86 C91 C90 -177.4(4) . . . . no
C87 C86 C91 C90 -0.2(8) . . . . no
C86 C87 C88 C89 0.6(8) . . . . no
C87 C88 C89 C90 0.6(9) . . . . no
C88 C89 C90 C91 -1.6(9) . . . . no
C89 C90 C91 C86 1.4(8) . . . . no
O4 C93 C94 C95 -179.1(4) . . . . no
O4 C93 C94 C103 1.9(6) . . . . no
C98 C93 C94 C95 2.7(7) . . . . no
C98 C93 C94 C103 -176.3(4) . . . . no
O4 C93 C98 C97 -179.9(4) . . . . no
O4 C93 C98 C116 -0.4(7) . . . . no
C94 C93 C98 C97 -1.7(7) . . . . no
C94 C93 C98 C116 177.8(4) . . . . no
C93 C94 C95 C96 -1.7(7) . . . . no
C103 C94 C95 C96 177.3(4) . . . . no
C93 C94 C103 C104 -73.9(5) . . . . no
C93 C94 C103 C110 157.5(4) . . . . no
C95 C94 C103 C104 107.2(5) . . . . no
C95 C94 C103 C110 -21.5(6) . . . . no
C94 C95 C96 C97 -0.5(7) . . . . no
C94 C95 C96 C99 -178.2(4) . . . . no
C95 C96 C97 C98 1.5(7) . . . . no
C99 C96 C97 C98 179.2(4) . . . . no
C95 C96 C99 C100 72.9(6) . . . . no
C95 C96 C99 C101 -48.1(6) . . . . no
C95 C96 C99 C102 -169.1(4) . . . . no
C97 C96 C99 C100 -104.7(6) . . . . no
C97 C96 C99 C101 134.3(5) . . . . no
C97 C96 C99 C102 13.3(6) . . . . no
C96 C97 C98 C93 -0.5(7) . . . . no
C96 C97 C98 C116 180.0(4) . . . . no
C93 C98 C116 C117 92.1(5) . . . . no
C93 C98 C116 C123 -141.9(4) . . . . no
C97 C98 C116 C117 -88.4(5) . . . . no
C97 C98 C116 C123 37.6(6) . . . . no
C94 C103 C104 C105 -4.1(7) . . . . no
C94 C103 C104 C109 173.4(4) . . . . no
C110 C103 C104 C105 125.0(5) . . . . no
C110 C103 C104 C109 -57.6(6) . . . . no
C94 C103 C110 C111 -93.5(6) . . . . no
C94 C103 C110 C115 86.1(6) . . . . no
C104 C103 C110 C111 135.6(5) . . . . no
C104 C103 C110 C115 -44.8(6) . . . . no
C103 C104 C105 C106 177.4(5) . . . . no
C109 C104 C105 C106 -0.1(7) . . . . no
C103 C104 C109 C108 -177.6(5) . . . . no
C105 C104 C109 C108 0.0(8) . . . . no
C104 C105 C106 C107 -0.2(8) . . . . no
C105 C106 C107 C108 0.5(9) . . . . no
C106 C107 C108 C109 -0.6(10) . . . . no
C107 C108 C109 C104 0.4(10) . . . . no
C103 C110 C111 C112 177.9(6) . . . . no
C115 C110 C111 C112 -1.7(9) . . . . no
C103 C110 C115 C114 -176.6(5) . . . . no
C111 C110 C115 C114 3.0(8) . . . . no
C110 C111 C112 C113 -1.1(11) . . . . no
C111 C112 C113 C114 2.5(11) . . . . no
C112 C113 C114 C115 -1.1(10) . . . . no
C113 C114 C115 C110 -1.7(9) . . . . no
C98 C116 C117 C118 30.5(6) . . . . no
C98 C116 C117 C122 -154.8(4) . . . . no
C123 C116 C117 C118 -96.0(5) . . . . no
C123 C116 C117 C122 78.8(5) . . . . no
C98 C116 C123 C124 64.5(6) . . . . no
C98 C116 C123 C128 -114.8(5) . . . . no
C117 C116 C123 C124 -168.1(4) . . . . no
C117 C116 C123 C128 12.6(6) . . . . no
C116 C117 C118 C119 173.0(5) . . . . no
C122 C117 C118 C119 -1.8(8) . . . . no
C116 C117 C122 C121 -173.9(5) . . . . no
C118 C117 C122 C121 1.0(7) . . . . no
C117 C118 C119 C120 0.6(8) . . . . no
C118 C119 C120 C121 1.4(9) . . . . no
C119 C120 C121 C122 -2.2(9) . . . . no
C120 C121 C122 C117 1.0(8) . . . . no
C116 C123 C124 C125 179.6(5) . . . . no
C128 C123 C124 C125 -1.1(7) . . . . no
C116 C123 C128 C127 -179.3(5) . . . . no
C124 C123 C128 C127 1.4(7) . . . . no
C123 C124 C125 C126 0.3(9) . . . . no
C124 C125 C126 C127 0.3(9) . . . . no
C125 C126 C127 C128 0.1(9) . . . . no
C126 C127 C128 C123 -0.9(8) . . . . no
O5 C129 C130 C131 -174.0(4) . . . . no
O5 C129 C130 C139 9.1(7) . . . . no
C134 C129 C130 C131 5.1(7) . . . . no
C134 C129 C130 C139 -171.8(4) . . . . no
O5 C129 C134 C133 175.6(4) . . . . no
O5 C129 C134 C152 -4.9(7) . . . . no
C130 C129 C134 C133 -3.5(7) . . . . no
C130 C129 C134 C152 176.0(4) . . . . no
C129 C130 C131 C132 -3.0(7) . . . . no
C139 C130 C131 C132 174.0(4) . . . . no
C129 C130 C139 C140 84.2(5) . . . . no
C129 C130 C139 C146 -149.3(4) . . . . no
C131 C130 C139 C140 -92.7(5) . . . . no
C131 C130 C139 C146 33.9(6) . . . . no
C130 C131 C132 C133 -0.7(7) . . . . no
C130 C131 C132 C135 -179.1(4) . . . . no
C131 C132 C133 C134 2.4(7) . . . . no
C135 C132 C133 C134 -179.4(5) . . . . no
C131 C132 C135 C136 55.1(6) . . . . no
C131 C132 C135 C137 -65.0(6) . . . . no
C131 C132 C135 C138 172.7(5) . . . . no
C133 C132 C135 C136 -123.1(5) . . . . no
C133 C132 C135 C137 116.8(6) . . . . no
C133 C132 C135 C138 -5.5(7) . . . . no
C132 C133 C134 C129 -0.3(7) . . . . no
C132 C133 C134 C152 -179.9(4) . . . . no
C129 C134 C152 C153 -135.7(5) . . . . no
C129 C134 C152 C159 95.3(5) . . . . no
C133 C134 C152 C153 43.8(6) . . . . no
C133 C134 C152 C159 -85.2(5) . . . . no
C130 C139 C140 C141 -135.7(4) . . . . no
C130 C139 C140 C145 46.2(6) . . . . no
C146 C139 C140 C141 97.4(5) . . . . no
C146 C139 C140 C145 -80.7(5) . . . . no
C130 C139 C146 C147 -115.8(5) . . . . no
C130 C139 C146 C151 64.2(6) . . . . no
C140 C139 C146 C147 9.6(7) . . . . no
C140 C139 C146 C151 -170.4(5) . . . . no
C139 C140 C141 C142 -177.8(5) . . . . no
C145 C140 C141 C142 0.4(7) . . . . no
C139 C140 C145 C144 177.2(5) . . . . no
C141 C140 C145 C144 -1.0(7) . . . . no
C140 C141 C142 C143 0.4(8) . . . . no
C141 C142 C143 C144 -0.6(9) . . . . no
C142 C143 C144 C145 0.0(9) . . . . no
C143 C144 C145 C140 0.9(8) . . . . no
C139 C146 C147 C148 -179.0(6) . . . . no
C151 C146 C147 C148 1.0(9) . . . . no
C139 C146 C151 C150 178.9(6) . . . . no
C147 C146 C151 C150 -1.1(9) . . . . no
C146 C147 C148 C149 0.3(11) . . . . no
C147 C148 C149 C150 -1.7(13) . . . . no
C148 C149 C150 C151 1.6(13) . . . . no
C149 C150 C151 C146 -0.3(11) . . . . no
C134 C152 C153 C154 87.6(6) . . . . no
C134 C152 C153 C158 -90.3(6) . . . . no
C159 C152 C153 C154 -143.2(5) . . . . no
C159 C152 C153 C158 39.0(6) . . . . no
C134 C152 C159 C160 -10.8(7) . . . . no
C134 C152 C159 C164 171.6(5) . . . . no
C153 C152 C159 C160 -139.6(5) . . . . no
C153 C152 C159 C164 42.7(7) . . . . no
C152 C153 C154 C155 -177.5(5) . . . . no
C158 C153 C154 C155 0.4(9) . . . . no
C152 C153 C158 C157 177.3(5) . . . . no
C154 C153 C158 C157 -0.5(8) . . . . no
C153 C154 C155 C156 -1.5(9) . . . . no
C154 C155 C156 C157 2.8(10) . . . . no
C155 C156 C157 C158 -3.0(11) . . . . no
C156 C157 C158 C153 1.8(10) . . . . no
C152 C159 C160 C161 179.7(5) . . . . no
C164 C159 C160 C161 -2.7(9) . . . . no
C152 C159 C164 C163 -179.0(6) . . . . no
C160 C159 C164 C163 3.3(10) . . . . no
C159 C160 C161 C162 -0.4(10) . . . . no
C160 C161 C162 C163 2.9(13) . . . . no
C161 C162 C163 C164 -2.3(13) . . . . no
C162 C163 C164 C159 -0.9(11) . . . . no
P2 C172 C173 C174 -172.6(4) . . . . no
C177 C172 C173 C174 1.3(7) . . . . no
P2 C172 C177 C176 172.5(5) . . . . no
C173 C172 C177 C176 -1.2(8) . . . . no
C172 C173 C174 C175 0.0(8) . . . . no
C173 C174 C175 C176 -1.3(9) . . . . no
C174 C175 C176 C177 1.4(10) . . . . no
C175 C176 C177 C172 -0.1(10) . . . . no
P2 C178 C179 C180 -176.6(4) . . . . no
C183 C178 C179 C180 0.1(7) . . . . no
P2 C178 C183 C182 176.5(4) . . . . no
C179 C178 C183 C182 -0.2(8) . . . . no
C178 C179 C180 C181 -0.5(8) . . . . no
C179 C180 C181 C182 1.0(8) . . . . no
C180 C181 C182 C183 -1.0(9) . . . . no
C181 C182 C183 C178 0.7(8) . . . . no
C320 C215 C316 C317 1(2) . . . . no
C316 C215 C320 C319 -6(2) . . . . no
C215 C316 C317 C318 2(2) . . . . no
C316 C317 C318 C319 1(3) . . . . no
C317 C318 C319 C320 -6(2) . . . . no
C318 C319 C320 C215 8(2) . . . . no
P2 C566 C567 C568 -179.0(9) . . . . no
C567 C566 C571 C570 -6.0(19) . . . . no
C571 C566 C567 C568 -0.1(19) . . . . no
P2 C566 C571 C570 172.9(9) . . . . no
C566 C567 C568 C569 2(2) . . . . no
C567 C568 C569 C570 2(3) . . . . no
C568 C569 C570 C571 -9(3) . . . . no
C569 C570 C571 C566 11(2) . . . . no
C190 C185 C186 C187 1.6(12) . . . . no
C186 C185 C190 C189 1.2(12) . . . . no
C185 C186 C187 C188 -4.7(11) . . . . no
C186 C187 C188 C189 5.4(12) . . . . no
C187 C188 C189 C190 -2.7(12) . . . . no
C188 C189 C190 C185 -0.7(11) . . . . no
C196 C191 C192 C193 1.4(16) . . . . no
C192 C191 C196 C195 2.1(14) . . . . no
C191 C192 C193 C194 -0.5(16) . . . . no
C192 C193 C194 C195 -4.1(16) . . . . no
C193 C194 C195 C196 7.6(14) . . . . no
C194 C195 C196 C191 -6.4(13) . . . . no
C202 C197 C198 C199 0.9(15) . . . . no
C198 C197 C202 C201 -5.7(14) . . . . no
C197 C198 C199 C200 3.9(14) . . . . no
C198 C199 C200 C201 -3.8(14) . . . . no
C199 C200 C201 C202 -0.9(15) . . . . no
C200 C201 C202 C197 5.6(14) . . . . no
C208 C203 C204 C205 7.0(12) . . . . no
C204 C203 C208 C207 -6.1(12) . . . . no
C203 C204 C205 C206 -5.1(12) . . . . no
C204 C205 C206 C207 2.8(13) . . . . no
C205 C206 C207 C208 -1.9(13) . . . . no
C206 C207 C208 C203 3.5(11) . . . . no
C214 C209 C210 C211 1(2) . . . . no
C210 C209 C214 C213 -6.0(19) . . . . no
C209 C210 C211 C212 5.4(19) . . . . no
C210 C211 C212 C213 -6.9(17) . . . . no
C211 C212 C213 C214 2.0(17) . . . . no
C212 C213 C214 C209 4.5(17) . . . . no

_database_code_depnum_ccdc_archive 'CCDC 980860'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_13021
_audit_creation_date             13-02-26
_audit_creation_method           CRYSTALS_ver_14.40

_oxford_structure_analysis_title 'mo_13021_0m in P-1'
_chemical_name_systematic        ?
_chemical_melting_point          ?
_cell_length_a                   15.1935(9)
_cell_length_b                   17.4577(10)
_cell_length_c                   20.9931(12)
_cell_angle_alpha                96.128(3)
_cell_angle_beta                 98.445(3)
_cell_angle_gamma                113.251(3)
_cell_volume                     4976.8(5)

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1 '
_symmetry_space_group_name_Hall  ?
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
F 0.0171 0.0103 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476
0.2776 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.1023 0.0942 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
S 0.1246 0.1234 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720
0.8669 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Nb -2.0727 0.6215 17.6142 1.1887 12.0144 11.7660 4.0418 0.2048 3.5335 69.7957
3.7559 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            2

# Given Formula = C117 H109 F6 Nb1 O6 P1 S2 
# Dc =      1.28 Fooo =   2002.00 Mu =      2.46 M =   1913.15
# Found Formula = C117 H109 F6 Nb1 O6 P1 S2 
# Dc =      1.28 FOOO =   2002.00 Mu =      2.46 M =   1913.15

_chemical_formula_sum            'C117 H109 F6 Nb1 O6 P1 S2'
_chemical_formula_moiety         'C117 H109 F6 Nb1 O6 P1 S2'
_chemical_compound_source        ?
_chemical_formula_weight         1913.15


_cell_measurement_reflns_used    9760
_cell_measurement_theta_min      2
_cell_measurement_theta_max      27
_cell_measurement_temperature    150

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_min          0.060
_exptl_crystal_size_mid          0.492
_exptl_crystal_size_max          0.492

_exptl_crystal_density_diffrn    1.277
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             2002
_exptl_absorpt_coefficient_mu    0.246

# Sheldrick geometric approximatio 0.89 0.99 
# No experimental values of Tmin/max available 
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
; 
 Analytical Absorption (De Meulenaer & Tompa, 1965) 
;
_exptl_absorpt_correction_T_min  0.89
_exptl_absorpt_correction_T_max  0.99
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       'φ & ω scans'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      150
_diffrn_reflns_number            84086
_reflns_number_total             22911
_diffrn_reflns_av_R_equivalents  0.028
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 22911 
# Theoretical number of reflections is about 46056 


_diffrn_reflns_theta_min         1.291
_diffrn_reflns_theta_max         27.570
_diffrn_measured_fraction_theta_max 0.994

_diffrn_reflns_theta_full        27.019
_diffrn_measured_fraction_theta_full 0.999


_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       26
_reflns_limit_h_min              -19
_reflns_limit_h_max              19
_reflns_limit_k_min              -22
_reflns_limit_k_max              22
_reflns_limit_l_min              0
_reflns_limit_l_max              27

_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00

_atom_sites_solution_primary     Other #heavy,direct,difmap,geom
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.62
_refine_diff_density_max         0.65


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>0.0\s(I)
_refine_ls_number_reflns         22829
_refine_ls_number_restraints     0
_refine_ls_number_parameters     1198
_oxford_refine_ls_R_factor_ref   0.0512
_refine_ls_wR_factor_ref         0.1010
_refine_ls_goodness_of_fit_ref   1.0138
_refine_ls_shift/su_max          0.0030510
_refine_ls_shift/su_mean         0.0002424


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        22831
_refine_ls_R_factor_all          0.0512
_refine_ls_wR_factor_all         0.1010

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                18272
_refine_ls_R_factor_gt           0.0370
_refine_ls_wR_factor_gt          0.0884

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.04P)² + 3.19P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Nb1 Nb 0.104235(11) 0.742209(10) 0.294630(7) 0.0203 1.0000 Uani . . . . . .
S1 S -0.13540(4) 0.18185(3) 0.13085(2) 0.0339 1.0000 Uani . . . . . .
S2 S -0.32996(4) 0.16293(3) 0.14768(2) 0.0346 1.0000 Uani . . . . . .
P1 P 0.16838(3) 0.94912(3) 0.26696(2) 0.0226 1.0000 Uani . . . . . .
F1 F -0.05516(14) 0.07547(13) 0.14686(12) 0.1003 1.0000 Uani . . . . . .
F2 F -0.19596(15) 0.03521(10) 0.17180(9) 0.0763 1.0000 Uani . . . . . .
F3 F -0.18358(15) 0.02631(10) 0.07130(9) 0.0755 1.0000 Uani . . . . . .
F4 F -0.23132(12) 0.31373(11) 0.22342(9) 0.0733 1.0000 Uani . . . . . .
F5 F -0.31536(14) 0.31498(11) 0.13239(9) 0.0744 1.0000 Uani . . . . . .
F6 F -0.38725(12) 0.26687(11) 0.20956(9) 0.0722 1.0000 Uani . . . . . .
O1 O -0.02483(8) 0.70923(7) 0.24855(6) 0.0227 1.0000 Uani . . . . . .
O2 O 0.21783(8) 0.76331(7) 0.35862(6) 0.0223 1.0000 Uani . . . . . .
O3 O -0.10088(11) 0.21946(11) 0.19875(7) 0.0445 1.0000 Uani . . . . . .
O4 O -0.07277(11) 0.21054(10) 0.08535(7) 0.0425 1.0000 Uani . . . . . .
O5 O -0.31198(12) 0.13090(11) 0.20586(8) 0.0494 1.0000 Uani . . . . . .
O6 O -0.42730(11) 0.12796(11) 0.10845(7) 0.0445 1.0000 Uani . . . . . .
C1 C -0.12429(12) 0.66186(11) 0.23503(9) 0.0229 1.0000 Uani . . . . . .
C2 C -0.16813(13) 0.60704(11) 0.17448(9) 0.0255 1.0000 Uani . . . . . .
C3 C -0.26920(13) 0.55782(12) 0.16186(9) 0.0283 1.0000 Uani . . . . . .
C4 C -0.32616(13) 0.56099(12) 0.20688(9) 0.0271 1.0000 Uani . . . . . .
C5 C -0.27962(13) 0.61634(12) 0.26602(9) 0.0271 1.0000 Uani . . . . . .
C6 C -0.17964(13) 0.66731(11) 0.28182(9) 0.0248 1.0000 Uani . . . . . .
C7 C -0.43599(14) 0.50474(13) 0.19542(10) 0.0317 1.0000 Uani . . . . . .
C8 C -0.47627(15) 0.45203(15) 0.12642(11) 0.0412 1.0000 Uani . . . . . .
C9 C -0.45156(16) 0.44440(14) 0.24479(11) 0.0422 1.0000 Uani . . . . . .
C10 C -0.49113(15) 0.56035(15) 0.20654(11) 0.0396 1.0000 Uani . . . . . .
C11 C -0.10784(13) 0.59907(12) 0.12417(9) 0.0288 1.0000 Uani . . . . . .
C12 C -0.05466(14) 0.54259(13) 0.13810(10) 0.0326 1.0000 Uani . . . . . .
C13 C -0.06972(16) 0.49370(14) 0.18614(11) 0.0389 1.0000 Uani . . . . . .
C14 C -0.02344(19) 0.43922(16) 0.19389(14) 0.0537 1.0000 Uani . . . . . .
C15 C 0.0382(2) 0.43421(19) 0.15335(15) 0.0619 1.0000 Uani . . . . . .
C16 C 0.05472(19) 0.48328(19) 0.10539(14) 0.0576 1.0000 Uani . . . . . .
C17 C 0.00892(16) 0.53727(16) 0.09760(12) 0.0457 1.0000 Uani . . . . . .
C18 C -0.17076(14) 0.56793(14) 0.05502(10) 0.0347 1.0000 Uani . . . . . .
C19 C -0.21897(16) 0.48204(16) 0.02800(11) 0.0475 1.0000 Uani . . . . . .
C20 C -0.27886(19) 0.4548(2) -0.03375(14) 0.0683 1.0000 Uani . . . . . .
C21 C -0.2907(2) 0.5117(3) -0.06886(15) 0.0858 1.0000 Uani . . . . . .
C22 C -0.2452(3) 0.5955(3) -0.04386(16) 0.0848 1.0000 Uani . . . . . .
C23 C -0.1844(2) 0.62454(19) 0.01876(13) 0.0580 1.0000 Uani . . . . . .
C24 C -0.13481(13) 0.72562(11) 0.34878(9) 0.0254 1.0000 Uani . . . . . .
C25 C -0.19496(13) 0.69000(12) 0.39956(9) 0.0283 1.0000 Uani . . . . . .
C26 C -0.18181(16) 0.62832(14) 0.43135(11) 0.0391 1.0000 Uani . . . . . .
C27 C -0.23890(18) 0.59390(16) 0.47598(12) 0.0497 1.0000 Uani . . . . . .
C28 C -0.31154(18) 0.61861(15) 0.48798(11) 0.0474 1.0000 Uani . . . . . .
C29 C -0.32637(16) 0.67881(14) 0.45569(11) 0.0404 1.0000 Uani . . . . . .
C30 C -0.26848(15) 0.71485(12) 0.41258(10) 0.0327 1.0000 Uani . . . . . .
C31 C -0.11876(13) 0.81746(12) 0.34789(9) 0.0275 1.0000 Uani . . . . . .
C32 C -0.16476(16) 0.84207(13) 0.29727(11) 0.0367 1.0000 Uani . . . . . .
C33 C -0.14858(19) 0.92692(15) 0.30044(13) 0.0488 1.0000 Uani . . . . . .
C34 C -0.08584(19) 0.98744(14) 0.35319(14) 0.0516 1.0000 Uani . . . . . .
C35 C -0.03997(17) 0.96361(14) 0.40370(13) 0.0472 1.0000 Uani . . . . . .
C36 C -0.05658(15) 0.87946(13) 0.40156(11) 0.0364 1.0000 Uani . . . . . .
C37 C 0.26629(12) 0.74814(11) 0.41292(8) 0.0222 1.0000 Uani . . . . . .
C38 C 0.31661(13) 0.69679(11) 0.40446(9) 0.0240 1.0000 Uani . . . . . .
C39 C 0.36545(13) 0.68225(12) 0.46032(9) 0.0271 1.0000 Uani . . . . . .
C40 C 0.36647(14) 0.71696(12) 0.52328(9) 0.0290 1.0000 Uani . . . . . .
C41 C 0.31504(15) 0.76707(13) 0.52916(9) 0.0306 1.0000 Uani . . . . . .
C42 C 0.26374(13) 0.78288(11) 0.47558(9) 0.0259 1.0000 Uani . . . . . .
C43 C 0.41679(17) 0.69913(14) 0.58560(10) 0.0381 1.0000 Uani . . . . . .
C44 C 0.4736(2) 0.64758(18) 0.57039(12) 0.0532 1.0000 Uani . . . . . .
C45 C 0.4840(3) 0.78071(19) 0.63153(14) 0.0756 1.0000 Uani . . . . . .
C46 C 0.3366(2) 0.6475(2) 0.62054(14) 0.0715 1.0000 Uani . . . . . .
C47 C 0.31745(13) 0.65820(11) 0.33580(9) 0.0259 1.0000 Uani . . . . . .
C48 C 0.31374(15) 0.56941(12) 0.33284(9) 0.0305 1.0000 Uani . . . . . .
C49 C 0.22529(18) 0.49928(15) 0.31341(13) 0.0499 1.0000 Uani . . . . . .
C50 C 0.2210(2) 0.41780(17) 0.31083(17) 0.0688 1.0000 Uani . . . . . .
C51 C 0.3047(2) 0.40592(17) 0.32920(15) 0.0613 1.0000 Uani . . . . . .
C52 C 0.3927(2) 0.47507(16) 0.34931(13) 0.0504 1.0000 Uani . . . . . .
C53 C 0.39790(17) 0.55607(14) 0.35014(11) 0.0383 1.0000 Uani . . . . . .
C54 C 0.40233(14) 0.71444(12) 0.30741(9) 0.0290 1.0000 Uani . . . . . .
C55 C 0.39460(16) 0.70121(14) 0.23974(10) 0.0356 1.0000 Uani . . . . . .
C56 C 0.47181(18) 0.74823(16) 0.21193(11) 0.0438 1.0000 Uani . . . . . .
C57 C 0.55705(18) 0.80784(16) 0.25120(12) 0.0473 1.0000 Uani . . . . . .
C58 C 0.56647(17) 0.82138(16) 0.31816(12) 0.0461 1.0000 Uani . . . . . .
C59 C 0.48860(15) 0.77510(14) 0.34588(10) 0.0369 1.0000 Uani . . . . . .
C60 C 0.20602(14) 0.83659(12) 0.48563(9) 0.0288 1.0000 Uani . . . . . .
C61 C 0.15373(16) 0.81624(14) 0.54239(9) 0.0340 1.0000 Uani . . . . . .
C62 C 0.20145(17) 0.85213(16) 0.60759(10) 0.0403 1.0000 Uani . . . . . .
C63 C 0.15365(19) 0.82677(18) 0.65821(11) 0.0500 1.0000 Uani . . . . . .
C64 C 0.0585(2) 0.7680(2) 0.64481(12) 0.0639 1.0000 Uani . . . . . .
C65 C 0.0096(2) 0.7347(2) 0.58068(13) 0.0656 1.0000 Uani . . . . . .
C66 C 0.05783(17) 0.75878(17) 0.53026(11) 0.0467 1.0000 Uani . . . . . .
C67 C 0.26704(16) 0.93132(13) 0.49090(9) 0.0342 1.0000 Uani . . . . . .
C68 C 0.2301(2) 0.98891(16) 0.51374(11) 0.0507 1.0000 Uani . . . . . .
C69 C 0.2825(3) 1.07502(17) 0.51791(13) 0.0649 1.0000 Uani . . . . . .
C70 C 0.3709(2) 1.10565(16) 0.49877(14) 0.0667 1.0000 Uani . . . . . .
C71 C 0.40798(19) 1.05014(16) 0.47529(14) 0.0573 1.0000 Uani . . . . . .
C72 C 0.35613(16) 0.96314(14) 0.47186(11) 0.0405 1.0000 Uani . . . . . .
C73 C 0.12466(13) 0.87587(11) 0.32005(8) 0.0232 1.0000 Uani . . . . . .
C74 C 0.15950(14) 1.04640(11) 0.29583(9) 0.0283 1.0000 Uani . . . . . .
C75 C 0.1967(2) 1.08160(16) 0.36115(12) 0.0558 1.0000 Uani . . . . . .
C76 C 0.1929(2) 1.15649(16) 0.38667(13) 0.0568 1.0000 Uani . . . . . .
C77 C 0.1520(2) 1.19567(15) 0.34707(13) 0.0506 1.0000 Uani . . . . . .
C78 C 0.1125(3) 1.1601(2) 0.28319(14) 0.0834 1.0000 Uani . . . . . .
C79 C 0.1170(3) 1.08560(17) 0.25670(12) 0.0656 1.0000 Uani . . . . . .
C80 C 0.09842(13) 0.90731(11) 0.18473(9) 0.0259 1.0000 Uani . . . . . .
C81 C 0.00015(16) 0.89256(18) 0.17123(11) 0.0488 1.0000 Uani . . . . . .
C82 C -0.05233(19) 0.8635(2) 0.10730(13) 0.0644 1.0000 Uani . . . . . .
C83 C -0.00846(18) 0.84812(17) 0.05768(11) 0.0500 1.0000 Uani . . . . . .
C84 C 0.08760(18) 0.86075(15) 0.07111(10) 0.0442 1.0000 Uani . . . . . .
C85 C 0.14149(16) 0.89105(14) 0.13452(10) 0.0367 1.0000 Uani . . . . . .
C86 C 0.29514(13) 0.97612(11) 0.26656(9) 0.0267 1.0000 Uani . . . . . .
C87 C 0.34224(15) 1.03967(13) 0.23239(10) 0.0345 1.0000 Uani . . . . . .
C88 C 0.43951(15) 1.06114(14) 0.23016(11) 0.0405 1.0000 Uani . . . . . .
C89 C 0.49009(15) 1.02113(14) 0.26202(12) 0.0420 1.0000 Uani . . . . . .
C90 C 0.44411(16) 0.95931(15) 0.29658(12) 0.0443 1.0000 Uani . . . . . .
C91 C 0.34631(14) 0.93639(13) 0.29887(10) 0.0341 1.0000 Uani . . . . . .
C92 C 0.04006(14) 0.63832(12) 0.34470(10) 0.0290 1.0000 Uani . . . . . .
C93 C 0.16097(13) 0.71410(12) 0.21307(9) 0.0284 1.0000 Uani . . . . . .
C94 C -0.24853(14) 0.17172(13) 0.09983(9) 0.0314 1.0000 Uani . . . . . .
C95 C -0.27987(15) 0.16668(13) 0.02813(9) 0.0327 1.0000 Uani . . . . . .
C96 C -0.24166(17) 0.23722(15) -0.00094(11) 0.0402 1.0000 Uani . . . . . .
C97 C -0.2735(2) 0.23138(19) -0.06799(12) 0.0521 1.0000 Uani . . . . . .
C98 C -0.3431(2) 0.1561(2) -0.10530(11) 0.0534 1.0000 Uani . . . . . .
C99 C -0.38147(19) 0.08617(18) -0.07705(11) 0.0505 1.0000 Uani . . . . . .
C100 C -0.34962(17) 0.09078(15) -0.01079(10) 0.0411 1.0000 Uani . . . . . .
C101 C -0.1438(2) 0.07396(17) 0.13033(14) 0.0547 1.0000 Uani . . . . . .
C102 C -0.31400(19) 0.27094(17) 0.17975(13) 0.0511 1.0000 Uani . . . . . .
C103 C 0.0683(3) 0.5657(3) 0.5473(3) 0.1210 1.0000 Uani . . . . . .
C104 C -0.0255(3) 0.5200(3) 0.5574(3) 0.1197 1.0000 Uani . . . . . .
C105 C -0.0918(3) 0.4548(3) 0.5100(3) 0.1141 1.0000 Uani . . . . . .
C106 C -0.3930(2) -0.15218(19) 0.08069(14) 0.0588 1.0000 Uani . . . . . .
C107 C -0.3274(2) -0.18140(19) 0.10925(14) 0.0596 1.0000 Uani . . . . . .
C108 C -0.3424(3) -0.2638(2) 0.09115(17) 0.0768 1.0000 Uani . . . . . .
C109 C -0.4230(4) -0.3169(2) 0.04398(19) 0.0921 1.0000 Uani . . . . . .
C110 C -0.4877(3) -0.2868(3) 0.01619(16) 0.0807 1.0000 Uani . . . . . .
C111 C -0.4728(2) -0.2056(2) 0.03415(14) 0.0654 1.0000 Uani . . . . . .
C112 C -0.3428(3) -0.1539(3) -0.1010(2) 0.0893 1.0000 Uani . . . . . .
C113 C -0.2531(4) -0.0981(3) -0.07136(18) 0.1019 1.0000 Uani . . . . . .
C114 C -0.1721(3) -0.1097(3) -0.07946(19) 0.0985 1.0000 Uani . . . . . .
C115 C -0.1831(3) -0.1836(3) -0.1206(2) 0.0933 1.0000 Uani . . . . . .
C116 C -0.2765(3) -0.2401(2) -0.1515(2) 0.0921 1.0000 Uani . . . . . .
C117 C -0.3534(3) -0.2232(2) -0.1412(2) 0.0877 1.0000 Uani . . . . . .
H31 H -0.3001 0.5211 0.1207 0.0339 1.0000 Uiso R . . . . .
H51 H -0.3179 0.6193 0.2973 0.0327 1.0000 Uiso R . . . . .
H81 H -0.5443 0.4179 0.1212 0.0505 1.0000 Uiso R . . . . .
H82 H -0.4663 0.4889 0.0954 0.0505 1.0000 Uiso R . . . . .
H83 H -0.4431 0.4167 0.1196 0.0505 1.0000 Uiso R . . . . .
H91 H -0.5192 0.4084 0.2386 0.0515 1.0000 Uiso R . . . . .
H92 H -0.4287 0.4764 0.2880 0.0515 1.0000 Uiso R . . . . .
H93 H -0.4161 0.4110 0.2384 0.0515 1.0000 Uiso R . . . . .
H101 H -0.5593 0.5255 0.1993 0.0479 1.0000 Uiso R . . . . .
H102 H -0.4688 0.5911 0.2502 0.0479 1.0000 Uiso R . . . . .
H103 H -0.4795 0.5989 0.1768 0.0479 1.0000 Uiso R . . . . .
H111 H -0.0593 0.6542 0.1251 0.0346 1.0000 Uiso R . . . . .
H131 H -0.1129 0.4966 0.2139 0.0459 1.0000 Uiso R . . . . .
H141 H -0.0327 0.4070 0.2280 0.0671 1.0000 Uiso R . . . . .
H151 H 0.0679 0.3957 0.1576 0.0729 1.0000 Uiso R . . . . .
H161 H 0.0983 0.4803 0.0780 0.0678 1.0000 Uiso R . . . . .
H171 H 0.0206 0.5707 0.0643 0.0555 1.0000 Uiso R . . . . .
H191 H -0.2106 0.4417 0.0524 0.0568 1.0000 Uiso R . . . . .
H201 H -0.3112 0.3959 -0.0512 0.0778 1.0000 Uiso R . . . . .
H211 H -0.3319 0.4919 -0.1112 0.0965 1.0000 Uiso R . . . . .
H221 H -0.2543 0.6346 -0.0694 0.0998 1.0000 Uiso R . . . . .
H231 H -0.1532 0.6835 0.0364 0.0695 1.0000 Uiso R . . . . .
H241 H -0.0720 0.7263 0.3624 0.0315 1.0000 Uiso R . . . . .
H261 H -0.1338 0.6092 0.4220 0.0469 1.0000 Uiso R . . . . .
H271 H -0.2279 0.5529 0.4982 0.0600 1.0000 Uiso R . . . . .
H281 H -0.3508 0.5949 0.5182 0.0586 1.0000 Uiso R . . . . .
H291 H -0.3768 0.6956 0.4633 0.0466 1.0000 Uiso R . . . . .
H301 H -0.2790 0.7566 0.3911 0.0392 1.0000 Uiso R . . . . .
H321 H -0.2072 0.8011 0.2602 0.0444 1.0000 Uiso R . . . . .
H331 H -0.1812 0.9435 0.2661 0.0569 1.0000 Uiso R . . . . .
H341 H -0.0745 1.0452 0.3546 0.0592 1.0000 Uiso R . . . . .
H351 H 0.0031 1.0052 0.4402 0.0542 1.0000 Uiso R . . . . .
H361 H -0.0253 0.8631 0.4368 0.0436 1.0000 Uiso R . . . . .
H391 H 0.3995 0.6473 0.4551 0.0314 1.0000 Uiso R . . . . .
H411 H 0.3151 0.7917 0.5718 0.0380 1.0000 Uiso R . . . . .
H441 H 0.5034 0.6381 0.6100 0.0657 1.0000 Uiso R . . . . .
H442 H 0.5227 0.6786 0.5483 0.0657 1.0000 Uiso R . . . . .
H443 H 0.4312 0.5946 0.5433 0.0657 1.0000 Uiso R . . . . .
H451 H 0.5148 0.7688 0.6696 0.0896 1.0000 Uiso R . . . . .
H452 H 0.4472 0.8109 0.6437 0.0896 1.0000 Uiso R . . . . .
H453 H 0.5325 0.8141 0.6099 0.0896 1.0000 Uiso R . . . . .
H461 H 0.3659 0.6355 0.6592 0.0838 1.0000 Uiso R . . . . .
H462 H 0.3012 0.6794 0.6318 0.0838 1.0000 Uiso R . . . . .
H463 H 0.2933 0.5958 0.5922 0.0838 1.0000 Uiso R . . . . .
H471 H 0.2590 0.6525 0.3080 0.0309 1.0000 Uiso R . . . . .
H491 H 0.1672 0.5069 0.3003 0.0600 1.0000 Uiso R . . . . .
H501 H 0.1594 0.3702 0.2977 0.0791 1.0000 Uiso R . . . . .
H511 H 0.3020 0.3504 0.3269 0.0722 1.0000 Uiso R . . . . .
H521 H 0.4506 0.4676 0.3637 0.0584 1.0000 Uiso R . . . . .
H531 H 0.4598 0.6033 0.3625 0.0463 1.0000 Uiso R . . . . .
H551 H 0.3358 0.6596 0.2125 0.0422 1.0000 Uiso R . . . . .
H561 H 0.4654 0.7395 0.1657 0.0512 1.0000 Uiso R . . . . .
H571 H 0.6099 0.8393 0.2320 0.0565 1.0000 Uiso R . . . . .
H581 H 0.6261 0.8623 0.3450 0.0554 1.0000 Uiso R . . . . .
H591 H 0.4952 0.7852 0.3921 0.0444 1.0000 Uiso R . . . . .
H601 H 0.1561 0.8199 0.4473 0.0342 1.0000 Uiso R . . . . .
H621 H 0.2671 0.8939 0.6173 0.0485 1.0000 Uiso R . . . . .
H631 H 0.1869 0.8506 0.7024 0.0599 1.0000 Uiso R . . . . .
H641 H 0.0265 0.7482 0.6792 0.0738 1.0000 Uiso R . . . . .
H651 H -0.0579 0.6971 0.5711 0.0787 1.0000 Uiso R . . . . .
H661 H 0.0235 0.7341 0.4864 0.0562 1.0000 Uiso R . . . . .
H681 H 0.1681 0.9683 0.5258 0.0648 1.0000 Uiso R . . . . .
H691 H 0.2586 1.1140 0.5350 0.0764 1.0000 Uiso R . . . . .
H701 H 0.4062 1.1648 0.5010 0.0792 1.0000 Uiso R . . . . .
H711 H 0.4687 1.0711 0.4616 0.0674 1.0000 Uiso R . . . . .
H721 H 0.3821 0.9254 0.4557 0.0487 1.0000 Uiso R . . . . .
H731 H 0.1696 0.8989 0.3610 0.0279 1.0000 Uiso R . . . . .
H732 H 0.0627 0.8740 0.3250 0.0279 1.0000 Uiso R . . . . .
H751 H 0.2261 1.0548 0.3888 0.0649 1.0000 Uiso R . . . . .
H761 H 0.2175 1.1799 0.4320 0.0662 1.0000 Uiso R . . . . .
H771 H 0.1509 1.2479 0.3641 0.0562 1.0000 Uiso R . . . . .
H781 H 0.0818 1.1865 0.2561 0.0981 1.0000 Uiso R . . . . .
H791 H 0.0908 1.0620 0.2116 0.0769 1.0000 Uiso R . . . . .
H811 H -0.0306 0.9025 0.2055 0.0563 1.0000 Uiso R . . . . .
H821 H -0.1196 0.8530 0.0977 0.0762 1.0000 Uiso R . . . . .
H831 H -0.0449 0.8297 0.0139 0.0601 1.0000 Uiso R . . . . .
H841 H 0.1172 0.8486 0.0369 0.0538 1.0000 Uiso R . . . . .
H851 H 0.2086 0.9012 0.1438 0.0449 1.0000 Uiso R . . . . .
H871 H 0.3080 1.0686 0.2117 0.0421 1.0000 Uiso R . . . . .
H881 H 0.4714 1.1029 0.2057 0.0482 1.0000 Uiso R . . . . .
H891 H 0.5571 1.0367 0.2607 0.0495 1.0000 Uiso R . . . . .
H901 H 0.4797 0.9325 0.3189 0.0531 1.0000 Uiso R . . . . .
H911 H 0.3145 0.8936 0.3225 0.0407 1.0000 Uiso R . . . . .
H961 H -0.1939 0.2890 0.0251 0.0481 1.0000 Uiso R . . . . .
H971 H -0.2471 0.2798 -0.0878 0.0603 1.0000 Uiso R . . . . .
H981 H -0.3639 0.1525 -0.1509 0.0701 1.0000 Uiso R . . . . .
H991 H -0.4303 0.0346 -0.1026 0.0595 1.0000 Uiso R . . . . .
H1001 H -0.3754 0.0423 0.0090 0.0514 1.0000 Uiso R . . . . .
H1031 H 0.1148 0.6113 0.5801 0.1386 1.0000 Uiso R . . . . .
H1041 H -0.0449 0.5330 0.5967 0.1458 1.0000 Uiso R . . . . .
H1051 H -0.1558 0.4229 0.5166 0.1203 1.0000 Uiso R . . . . .
H1061 H -0.3831 -0.0953 0.0948 0.0701 1.0000 Uiso R . . . . .
H1071 H -0.2712 -0.1434 0.1409 0.0696 1.0000 Uiso R . . . . .
H1081 H -0.2970 -0.2835 0.1111 0.0898 1.0000 Uiso R . . . . .
H1091 H -0.4352 -0.3747 0.0315 0.1117 1.0000 Uiso R . . . . .
H1101 H -0.5427 -0.3232 -0.0170 0.0947 1.0000 Uiso R . . . . .
H1111 H -0.5173 -0.1848 0.0144 0.0774 1.0000 Uiso R . . . . .
H1121 H -0.3988 -0.1453 -0.0938 0.1110 1.0000 Uiso R . . . . .
H1131 H -0.2446 -0.0479 -0.0437 0.1208 1.0000 Uiso R . . . . .
H1141 H -0.1086 -0.0698 -0.0571 0.1201 1.0000 Uiso R . . . . .
H1151 H -0.1281 -0.1935 -0.1284 0.1066 1.0000 Uiso R . . . . .
H1161 H -0.2869 -0.2913 -0.1787 0.1071 1.0000 Uiso R . . . . .
H1171 H -0.4168 -0.2622 -0.1645 0.1076 1.0000 Uiso R . . . . .
H931 H 0.1487 0.6558 0.2063 0.0350 1.0000 Uiso R . . . . .
H932 H 0.2295 0.7477 0.2213 0.0350 1.0000 Uiso R . . . . .
H933 H 0.1301 0.7262 0.1751 0.0350 1.0000 Uiso R . . . . .
H921 H 0.0413 0.5885 0.3225 0.0356 1.0000 Uiso R . . . . .
H922 H 0.0764 0.6517 0.3883 0.0356 1.0000 Uiso R . . . . .
H923 H -0.0258 0.6290 0.3453 0.0356 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.092354(12)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Nb1 . O1 . 1.8829(12) yes
Nb1 . O2 . 1.9055(11) yes
Nb1 . C73 . 2.2226(17) yes
Nb1 . C92 . 2.1579(18) yes
Nb1 . C93 . 2.1222(18) yes
S1 . O3 . 1.4305(15) yes
S1 . O4 . 1.4359(15) yes
S1 . C94 . 1.678(2) yes
S1 . C101 . 1.836(3) yes
S2 . O5 . 1.4309(15) yes
S2 . O6 . 1.4354(15) yes
S2 . C94 . 1.677(2) yes
S2 . C102 . 1.841(3) yes
P1 . C73 . 1.7803(17) yes
P1 . C74 . 1.8042(19) yes
P1 . C80 . 1.7951(18) yes
P1 . C86 . 1.7945(18) yes
F1 . C101 . 1.330(3) yes
F2 . C101 . 1.322(3) yes
F3 . C101 . 1.325(3) yes
F4 . C102 . 1.323(3) yes
F5 . C102 . 1.323(3) yes
F6 . C102 . 1.337(3) yes
O1 . C1 . 1.373(2) yes
O2 . C37 . 1.3723(19) yes
C1 . C2 . 1.401(2) yes
C1 . C6 . 1.402(2) yes
C2 . C3 . 1.399(2) yes
C2 . C11 . 1.526(3) yes
C3 . C4 . 1.383(3) yes
C3 . H31 . 0.950 no
C4 . C5 . 1.386(3) yes
C4 . C7 . 1.531(2) yes
C5 . C6 . 1.390(2) yes
C5 . H51 . 0.950 no
C6 . C24 . 1.530(2) yes
C7 . C8 . 1.526(3) yes
C7 . C9 . 1.532(3) yes
C7 . C10 . 1.533(3) yes
C8 . H81 . 0.950 no
C8 . H82 . 0.950 no
C8 . H83 . 0.950 no
C9 . H91 . 0.950 no
C9 . H92 . 0.950 no
C9 . H93 . 0.950 no
C10 . H101 . 0.950 no
C10 . H102 . 0.950 no
C10 . H103 . 0.950 no
C11 . C12 . 1.527(3) yes
C11 . C18 . 1.527(3) yes
C11 . H111 . 0.950 no
C12 . C13 . 1.377(3) yes
C12 . C17 . 1.400(3) yes
C13 . C14 . 1.397(3) yes
C13 . H131 . 0.950 no
C14 . C15 . 1.376(4) yes
C14 . H141 . 0.950 no
C15 . C16 . 1.378(4) yes
C15 . H151 . 0.950 no
C16 . C17 . 1.384(3) yes
C16 . H161 . 0.950 no
C17 . H171 . 0.950 no
C18 . C19 . 1.391(3) yes
C18 . C23 . 1.369(3) yes
C19 . C20 . 1.384(3) yes
C19 . H191 . 0.950 no
C20 . C21 . 1.349(5) yes
C20 . H201 . 0.950 no
C21 . C22 . 1.351(5) yes
C21 . H211 . 0.950 no
C22 . C23 . 1.403(4) yes
C22 . H221 . 0.950 no
C23 . H231 . 0.950 no
C24 . C25 . 1.529(3) yes
C24 . C31 . 1.526(3) yes
C24 . H241 . 0.950 no
C25 . C26 . 1.389(3) yes
C25 . C30 . 1.399(3) yes
C26 . C27 . 1.392(3) yes
C26 . H261 . 0.950 no
C27 . C28 . 1.379(4) yes
C27 . H271 . 0.950 no
C28 . C29 . 1.382(3) yes
C28 . H281 . 0.950 no
C29 . C30 . 1.381(3) yes
C29 . H291 . 0.950 no
C30 . H301 . 0.950 no
C31 . C32 . 1.385(3) yes
C31 . C36 . 1.398(3) yes
C32 . C33 . 1.395(3) yes
C32 . H321 . 0.950 no
C33 . C34 . 1.377(4) yes
C33 . H331 . 0.950 no
C34 . C35 . 1.374(4) yes
C34 . H341 . 0.950 no
C35 . C36 . 1.383(3) yes
C35 . H351 . 0.950 no
C36 . H361 . 0.950 no
C37 . C38 . 1.403(2) yes
C37 . C42 . 1.401(2) yes
C38 . C39 . 1.395(2) yes
C38 . C47 . 1.529(2) yes
C39 . C40 . 1.389(3) yes
C39 . H391 . 0.950 no
C40 . C41 . 1.392(3) yes
C40 . C43 . 1.541(2) yes
C41 . C42 . 1.388(2) yes
C41 . H411 . 0.950 no
C42 . C60 . 1.534(2) yes
C43 . C44 . 1.513(3) yes
C43 . C45 . 1.507(4) yes
C43 . C46 . 1.540(4) yes
C44 . H441 . 0.950 no
C44 . H442 . 0.950 no
C44 . H443 . 0.950 no
C45 . H451 . 0.950 no
C45 . H452 . 0.950 no
C45 . H453 . 0.950 no
C46 . H461 . 0.950 no
C46 . H462 . 0.950 no
C46 . H463 . 0.950 no
C47 . C48 . 1.523(3) yes
C47 . C54 . 1.527(3) yes
C47 . H471 . 0.950 no
C48 . C49 . 1.380(3) yes
C48 . C53 . 1.392(3) yes
C49 . C50 . 1.393(3) yes
C49 . H491 . 0.950 no
C50 . C51 . 1.375(4) yes
C50 . H501 . 0.950 no
C51 . C52 . 1.369(4) yes
C51 . H511 . 0.950 no
C52 . C53 . 1.383(3) yes
C52 . H521 . 0.950 no
C53 . H531 . 0.950 no
C54 . C55 . 1.394(3) yes
C54 . C59 . 1.379(3) yes
C55 . C56 . 1.391(3) yes
C55 . H551 . 0.950 no
C56 . C57 . 1.371(4) yes
C56 . H561 . 0.950 no
C57 . C58 . 1.377(3) yes
C57 . H571 . 0.950 no
C58 . C59 . 1.393(3) yes
C58 . H581 . 0.950 no
C59 . H591 . 0.950 no
C60 . C61 . 1.524(3) yes
C60 . C67 . 1.525(3) yes
C60 . H601 . 0.950 no
C61 . C62 . 1.400(3) yes
C61 . C66 . 1.370(3) yes
C62 . C63 . 1.388(3) yes
C62 . H621 . 0.950 no
C63 . C64 . 1.367(4) yes
C63 . H631 . 0.950 no
C64 . C65 . 1.379(4) yes
C64 . H641 . 0.950 no
C65 . C66 . 1.383(3) yes
C65 . H651 . 0.950 no
C66 . H661 . 0.950 no
C67 . C68 . 1.406(3) yes
C67 . C72 . 1.383(3) yes
C68 . C69 . 1.381(4) yes
C68 . H681 . 0.950 no
C69 . C70 . 1.374(5) yes
C69 . H691 . 0.950 no
C70 . C71 . 1.382(4) yes
C70 . H701 . 0.950 no
C71 . C72 . 1.396(3) yes
C71 . H711 . 0.950 no
C72 . H721 . 0.950 no
C73 . H731 . 0.950 no
C73 . H732 . 0.950 no
C74 . C75 . 1.377(3) yes
C74 . C79 . 1.369(3) yes
C75 . C76 . 1.385(3) yes
C75 . H751 . 0.950 no
C76 . C77 . 1.361(4) yes
C76 . H761 . 0.950 no
C77 . C78 . 1.355(4) yes
C77 . H771 . 0.950 no
C78 . C79 . 1.390(3) yes
C78 . H781 . 0.950 no
C79 . H791 . 0.950 no
C80 . C81 . 1.390(3) yes
C80 . C85 . 1.380(3) yes
C81 . C82 . 1.384(3) yes
C81 . H811 . 0.950 no
C82 . C83 . 1.374(4) yes
C82 . H821 . 0.950 no
C83 . C84 . 1.367(3) yes
C83 . H831 . 0.950 no
C84 . C85 . 1.382(3) yes
C84 . H841 . 0.950 no
C85 . H851 . 0.950 no
C86 . C87 . 1.397(3) yes
C86 . C91 . 1.385(3) yes
C87 . C88 . 1.383(3) yes
C87 . H871 . 0.950 no
C88 . C89 . 1.378(3) yes
C88 . H881 . 0.950 no
C89 . C90 . 1.378(3) yes
C89 . H891 . 0.950 no
C90 . C91 . 1.388(3) yes
C90 . H901 . 0.950 no
C91 . H911 . 0.950 no
C92 . H921 . 0.950 no
C92 . H922 . 0.950 no
C92 . H923 . 0.950 no
C93 . H931 . 0.950 no
C93 . H932 . 0.950 no
C93 . H933 . 0.950 no
C94 . C95 . 1.493(3) yes
C95 . C96 . 1.388(3) yes
C95 . C100 . 1.397(3) yes
C96 . C97 . 1.399(3) yes
C96 . H961 . 0.950 no
C97 . C98 . 1.378(4) yes
C97 . H971 . 0.950 no
C98 . C99 . 1.369(4) yes
C98 . H981 . 0.950 no
C99 . C100 . 1.387(3) yes
C99 . H991 . 0.950 no
C100 . H1001 . 0.950 no
C103 . C105 2_566 1.356(7) yes
C103 . C104 . 1.392(5) yes
C103 . H1031 . 0.950 no
C104 . C105 . 1.363(7) yes
C104 . H1041 . 0.950 no
C105 . H1051 . 0.950 no
C106 . C107 . 1.381(4) yes
C106 . C111 . 1.363(4) yes
C106 . H1061 . 0.950 no
C107 . C108 . 1.365(4) yes
C107 . H1071 . 0.950 no
C108 . C109 . 1.376(5) yes
C108 . H1081 . 0.950 no
C109 . C110 . 1.373(5) yes
C109 . H1091 . 0.950 no
C110 . C111 . 1.346(5) yes
C110 . H1101 . 0.950 no
C111 . H1111 . 0.950 no
C112 . C113 . 1.330(6) yes
C112 . C117 . 1.339(6) yes
C112 . H1121 . 0.950 no
C113 . C114 . 1.355(6) yes
C113 . H1131 . 0.950 no
C114 . C115 . 1.409(6) yes
C114 . H1141 . 0.950 no
C115 . C116 . 1.377(5) yes
C115 . H1151 . 0.950 no
C116 . C117 . 1.354(5) yes
C116 . H1161 . 0.950 no
C117 . H1171 . 0.950 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 . Nb1 . O2 . 165.04(5) yes
O1 . Nb1 . C73 . 91.64(6) yes
O2 . Nb1 . C73 . 91.02(6) yes
O1 . Nb1 . C92 . 84.98(6) yes
O2 . Nb1 . C92 . 81.85(6) yes
C73 . Nb1 . C92 . 128.46(7) yes
O1 . Nb1 . C93 . 96.64(6) yes
O2 . Nb1 . C93 . 95.43(6) yes
C73 . Nb1 . C93 . 115.90(7) yes
C92 . Nb1 . C93 . 115.57(7) yes
O3 . S1 . O4 . 119.73(9) yes
O3 . S1 . C94 . 114.12(10) yes
O4 . S1 . C94 . 110.13(9) yes
O3 . S1 . C101 . 102.79(11) yes
O4 . S1 . C101 . 101.59(12) yes
C94 . S1 . C101 . 106.47(11) yes
O5 . S2 . O6 . 119.14(10) yes
O5 . S2 . C94 . 114.11(10) yes
O6 . S2 . C94 . 110.14(9) yes
O5 . S2 . C102 . 102.98(12) yes
O6 . S2 . C102 . 101.35(11) yes
C94 . S2 . C102 . 107.30(11) yes
C73 . P1 . C74 . 109.41(9) yes
C73 . P1 . C80 . 111.20(8) yes
C74 . P1 . C80 . 108.88(9) yes
C73 . P1 . C86 . 111.47(8) yes
C74 . P1 . C86 . 106.71(9) yes
C80 . P1 . C86 . 109.03(9) yes
Nb1 . O1 . C1 . 154.38(11) yes
Nb1 . O2 . C37 . 153.33(11) yes
O1 . C1 . C2 . 118.54(15) yes
O1 . C1 . C6 . 120.18(15) yes
C2 . C1 . C6 . 121.26(16) yes
C1 . C2 . C3 . 117.99(16) yes
C1 . C2 . C11 . 121.47(16) yes
C3 . C2 . C11 . 120.53(16) yes
C2 . C3 . C4 . 122.47(17) yes
C2 . C3 . H31 . 118.9 no
C4 . C3 . H31 . 118.6 no
C3 . C4 . C5 . 117.48(16) yes
C3 . C4 . C7 . 123.38(16) yes
C5 . C4 . C7 . 119.11(17) yes
C4 . C5 . C6 . 123.19(17) yes
C4 . C5 . H51 . 118.4 no
C6 . C5 . H51 . 118.4 no
C1 . C6 . C5 . 117.61(16) yes
C1 . C6 . C24 . 123.08(15) yes
C5 . C6 . C24 . 119.31(16) yes
C4 . C7 . C8 . 112.06(16) yes
C4 . C7 . C9 . 107.90(16) yes
C8 . C7 . C9 . 108.60(18) yes
C4 . C7 . C10 . 109.41(16) yes
C8 . C7 . C10 . 109.28(17) yes
C9 . C7 . C10 . 109.54(17) yes
C7 . C8 . H81 . 109.6 no
C7 . C8 . H82 . 109.2 no
H81 . C8 . H82 . 109.5 no
C7 . C8 . H83 . 109.6 no
H81 . C8 . H83 . 109.5 no
H82 . C8 . H83 . 109.5 no
C7 . C9 . H91 . 109.7 no
C7 . C9 . H92 . 109.5 no
H91 . C9 . H92 . 109.5 no
C7 . C9 . H93 . 109.2 no
H91 . C9 . H93 . 109.5 no
H92 . C9 . H93 . 109.5 no
C7 . C10 . H101 . 109.4 no
C7 . C10 . H102 . 109.6 no
H101 . C10 . H102 . 109.5 no
C7 . C10 . H103 . 109.3 no
H101 . C10 . H103 . 109.5 no
H102 . C10 . H103 . 109.5 no
C2 . C11 . C12 . 114.03(16) yes
C2 . C11 . C18 . 111.18(15) yes
C12 . C11 . C18 . 109.61(16) yes
C2 . C11 . H111 . 107.4 no
C12 . C11 . H111 . 107.2 no
C18 . C11 . H111 . 107.0 no
C11 . C12 . C13 . 123.42(18) yes
C11 . C12 . C17 . 117.9(2) yes
C13 . C12 . C17 . 118.6(2) yes
C12 . C13 . C14 . 120.8(2) yes
C12 . C13 . H131 . 119.4 no
C14 . C13 . H131 . 119.8 no
C13 . C14 . C15 . 120.0(3) yes
C13 . C14 . H141 . 120.3 no
C15 . C14 . H141 . 119.7 no
C14 . C15 . C16 . 120.0(2) yes
C14 . C15 . H151 . 120.0 no
C16 . C15 . H151 . 120.1 no
C15 . C16 . C17 . 120.2(2) yes
C15 . C16 . H161 . 119.6 no
C17 . C16 . H161 . 120.2 no
C12 . C17 . C16 . 120.6(2) yes
C12 . C17 . H171 . 119.9 no
C16 . C17 . H171 . 119.5 no
C11 . C18 . C19 . 121.6(2) yes
C11 . C18 . C23 . 120.2(2) yes
C19 . C18 . C23 . 118.1(2) yes
C18 . C19 . C20 . 120.8(3) yes
C18 . C19 . H191 . 119.4 no
C20 . C19 . H191 . 119.7 no
C19 . C20 . C21 . 120.1(3) yes
C19 . C20 . H201 . 119.4 no
C21 . C20 . H201 . 120.4 no
C20 . C21 . C22 . 120.4(3) yes
C20 . C21 . H211 . 119.0 no
C22 . C21 . H211 . 120.5 no
C21 . C22 . C23 . 120.4(3) yes
C21 . C22 . H221 . 119.1 no
C23 . C22 . H221 . 120.5 no
C22 . C23 . C18 . 120.1(3) yes
C22 . C23 . H231 . 120.1 no
C18 . C23 . H231 . 119.7 no
C6 . C24 . C25 . 110.96(15) yes
C6 . C24 . C31 . 114.15(15) yes
C25 . C24 . C31 . 110.72(14) yes
C6 . C24 . H241 . 106.7 no
C25 . C24 . H241 . 107.3 no
C31 . C24 . H241 . 106.6 no
C24 . C25 . C26 . 120.69(17) yes
C24 . C25 . C30 . 121.12(17) yes
C26 . C25 . C30 . 118.09(19) yes
C25 . C26 . C27 . 120.6(2) yes
C25 . C26 . H261 . 119.4 no
C27 . C26 . H261 . 120.0 no
C26 . C27 . C28 . 120.6(2) yes
C26 . C27 . H271 . 119.8 no
C28 . C27 . H271 . 119.6 no
C27 . C28 . C29 . 119.2(2) yes
C27 . C28 . H281 . 120.6 no
C29 . C28 . H281 . 120.2 no
C28 . C29 . C30 . 120.6(2) yes
C28 . C29 . H291 . 119.6 no
C30 . C29 . H291 . 119.8 no
C25 . C30 . C29 . 120.84(19) yes
C25 . C30 . H301 . 119.4 no
C29 . C30 . H301 . 119.7 no
C24 . C31 . C32 . 123.22(17) yes
C24 . C31 . C36 . 118.38(17) yes
C32 . C31 . C36 . 118.38(18) yes
C31 . C32 . C33 . 120.2(2) yes
C31 . C32 . H321 . 119.9 no
C33 . C32 . H321 . 119.9 no
C32 . C33 . C34 . 120.7(2) yes
C32 . C33 . H331 . 120.0 no
C34 . C33 . H331 . 119.3 no
C33 . C34 . C35 . 119.5(2) yes
C33 . C34 . H341 . 120.1 no
C35 . C34 . H341 . 120.4 no
C34 . C35 . C36 . 120.3(2) yes
C34 . C35 . H351 . 119.7 no
C36 . C35 . H351 . 120.0 no
C31 . C36 . C35 . 120.9(2) yes
C31 . C36 . H361 . 119.0 no
C35 . C36 . H361 . 120.1 no
O2 . C37 . C38 . 119.02(15) yes
O2 . C37 . C42 . 119.87(15) yes
C38 . C37 . C42 . 121.10(15) yes
C37 . C38 . C39 . 118.08(16) yes
C37 . C38 . C47 . 120.52(15) yes
C39 . C38 . C47 . 121.40(15) yes
C38 . C39 . C40 . 122.62(17) yes
C38 . C39 . H391 . 118.7 no
C40 . C39 . H391 . 118.7 no
C39 . C40 . C41 . 117.18(16) yes
C39 . C40 . C43 . 123.44(17) yes
C41 . C40 . C43 . 119.32(17) yes
C40 . C41 . C42 . 123.00(17) yes
C40 . C41 . H411 . 118.5 no
C42 . C41 . H411 . 118.5 no
C37 . C42 . C41 . 117.99(16) yes
C37 . C42 . C60 . 121.71(15) yes
C41 . C42 . C60 . 120.30(16) yes
C40 . C43 . C44 . 112.30(17) yes
C40 . C43 . C45 . 110.77(18) yes
C44 . C43 . C45 . 109.6(2) yes
C40 . C43 . C46 . 108.02(18) yes
C44 . C43 . C46 . 107.7(2) yes
C45 . C43 . C46 . 108.3(2) yes
C43 . C44 . H441 . 109.6 no
C43 . C44 . H442 . 108.4 no
H441 . C44 . H442 . 109.5 no
C43 . C44 . H443 . 110.4 no
H441 . C44 . H443 . 109.5 no
H442 . C44 . H443 . 109.5 no
C43 . C45 . H451 . 109.9 no
C43 . C45 . H452 . 109.4 no
H451 . C45 . H452 . 109.5 no
C43 . C45 . H453 . 109.1 no
H451 . C45 . H453 . 109.5 no
H452 . C45 . H453 . 109.5 no
C43 . C46 . H461 . 109.7 no
C43 . C46 . H462 . 109.2 no
H461 . C46 . H462 . 109.5 no
C43 . C46 . H463 . 109.5 no
H461 . C46 . H463 . 109.5 no
H462 . C46 . H463 . 109.5 no
C38 . C47 . C48 . 111.97(15) yes
C38 . C47 . C54 . 113.59(15) yes
C48 . C47 . C54 . 110.95(15) yes
C38 . C47 . H471 . 106.7 no
C48 . C47 . H471 . 106.6 no
C54 . C47 . H471 . 106.5 no
C47 . C48 . C49 . 120.23(18) yes
C47 . C48 . C53 . 121.79(18) yes
C49 . C48 . C53 . 117.98(19) yes
C48 . C49 . C50 . 120.7(2) yes
C48 . C49 . H491 . 119.4 no
C50 . C49 . H491 . 119.9 no
C49 . C50 . C51 . 120.5(3) yes
C49 . C50 . H501 . 119.6 no
C51 . C50 . H501 . 119.9 no
C50 . C51 . C52 . 119.3(2) yes
C50 . C51 . H511 . 120.6 no
C52 . C51 . H511 . 120.1 no
C51 . C52 . C53 . 120.5(2) yes
C51 . C52 . H521 . 120.0 no
C53 . C52 . H521 . 119.5 no
C48 . C53 . C52 . 121.0(2) yes
C48 . C53 . H531 . 119.4 no
C52 . C53 . H531 . 119.6 no
C47 . C54 . C55 . 118.75(18) yes
C47 . C54 . C59 . 122.96(17) yes
C55 . C54 . C59 . 118.21(19) yes
C54 . C55 . C56 . 120.8(2) yes
C54 . C55 . H551 . 119.4 no
C56 . C55 . H551 . 119.9 no
C55 . C56 . C57 . 120.0(2) yes
C55 . C56 . H561 . 120.2 no
C57 . C56 . H561 . 119.9 no
C56 . C57 . C58 . 120.2(2) yes
C56 . C57 . H571 . 119.7 no
C58 . C57 . H571 . 120.2 no
C57 . C58 . C59 . 119.8(2) yes
C57 . C58 . H581 . 119.6 no
C59 . C58 . H581 . 120.6 no
C58 . C59 . C54 . 121.1(2) yes
C58 . C59 . H591 . 119.4 no
C54 . C59 . H591 . 119.5 no
C42 . C60 . C61 . 111.39(15) yes
C42 . C60 . C67 . 113.35(16) yes
C61 . C60 . C67 . 112.74(16) yes
C42 . C60 . H601 . 106.3 no
C61 . C60 . H601 . 106.2 no
C67 . C60 . H601 . 106.2 no
C60 . C61 . C62 . 122.2(2) yes
C60 . C61 . C66 . 119.71(18) yes
C62 . C61 . C66 . 118.1(2) yes
C61 . C62 . C63 . 120.4(2) yes
C61 . C62 . H621 . 119.9 no
C63 . C62 . H621 . 119.7 no
C62 . C63 . C64 . 120.3(2) yes
C62 . C63 . H631 . 120.0 no
C64 . C63 . H631 . 119.7 no
C63 . C64 . C65 . 119.8(2) yes
C63 . C64 . H641 . 120.7 no
C65 . C64 . H641 . 119.5 no
C64 . C65 . C66 . 119.9(3) yes
C64 . C65 . H651 . 120.0 no
C66 . C65 . H651 . 120.0 no
C65 . C66 . C61 . 121.5(2) yes
C65 . C66 . H661 . 118.8 no
C61 . C66 . H661 . 119.7 no
C60 . C67 . C68 . 119.0(2) yes
C60 . C67 . C72 . 122.66(18) yes
C68 . C67 . C72 . 118.3(2) yes
C67 . C68 . C69 . 120.6(3) yes
C67 . C68 . H681 . 119.6 no
C69 . C68 . H681 . 119.7 no
C68 . C69 . C70 . 120.4(3) yes
C68 . C69 . H691 . 120.5 no
C70 . C69 . H691 . 119.1 no
C69 . C70 . C71 . 120.0(3) yes
C69 . C70 . H701 . 120.3 no
C71 . C70 . H701 . 119.7 no
C70 . C71 . C72 . 119.9(3) yes
C70 . C71 . H711 . 120.1 no
C72 . C71 . H711 . 120.0 no
C71 . C72 . C67 . 120.8(2) yes
C71 . C72 . H721 . 119.5 no
C67 . C72 . H721 . 119.7 no
Nb1 . C73 . P1 . 120.87(9) yes
Nb1 . C73 . H731 . 106.6 no
P1 . C73 . H731 . 106.5 no
Nb1 . C73 . H732 . 106.6 no
P1 . C73 . H732 . 106.6 no
H731 . C73 . H732 . 109.5 no
P1 . C74 . C75 . 117.34(15) yes
P1 . C74 . C79 . 123.61(16) yes
C75 . C74 . C79 . 119.1(2) yes
C74 . C75 . C76 . 120.5(2) yes
C74 . C75 . H751 . 119.8 no
C76 . C75 . H751 . 119.7 no
C75 . C76 . C77 . 119.9(2) yes
C75 . C76 . H761 . 120.1 no
C77 . C76 . H761 . 119.9 no
C76 . C77 . C78 . 119.9(2) yes
C76 . C77 . H771 . 120.2 no
C78 . C77 . H771 . 119.9 no
C77 . C78 . C79 . 120.8(2) yes
C77 . C78 . H781 . 119.6 no
C79 . C78 . H781 . 119.6 no
C78 . C79 . C74 . 119.8(2) yes
C78 . C79 . H791 . 120.1 no
C74 . C79 . H791 . 120.1 no
P1 . C80 . C81 . 119.63(15) yes
P1 . C80 . C85 . 120.78(14) yes
C81 . C80 . C85 . 119.59(18) yes
C80 . C81 . C82 . 119.3(2) yes
C80 . C81 . H811 . 120.3 no
C82 . C81 . H811 . 120.3 no
C81 . C82 . C83 . 120.5(2) yes
C81 . C82 . H821 . 119.8 no
C83 . C82 . H821 . 119.7 no
C82 . C83 . C84 . 120.2(2) yes
C82 . C83 . H831 . 119.6 no
C84 . C83 . H831 . 120.2 no
C83 . C84 . C85 . 120.0(2) yes
C83 . C84 . H841 . 120.0 no
C85 . C84 . H841 . 120.0 no
C84 . C85 . C80 . 120.3(2) yes
C84 . C85 . H851 . 120.1 no
C80 . C85 . H851 . 119.5 no
P1 . C86 . C87 . 117.87(14) yes
P1 . C86 . C91 . 122.14(14) yes
C87 . C86 . C91 . 120.00(17) yes
C86 . C87 . C88 . 119.40(19) yes
C86 . C87 . H871 . 120.1 no
C88 . C87 . H871 . 120.5 no
C87 . C88 . C89 . 120.47(19) yes
C87 . C88 . H881 . 119.9 no
C89 . C88 . H881 . 119.6 no
C88 . C89 . C90 . 120.18(19) yes
C88 . C89 . H891 . 119.9 no
C90 . C89 . H891 . 119.9 no
C89 . C90 . C91 . 120.2(2) yes
C89 . C90 . H901 . 119.7 no
C91 . C90 . H901 . 120.2 no
C90 . C91 . C86 . 119.77(19) yes
C90 . C91 . H911 . 120.2 no
C86 . C91 . H911 . 120.0 no
Nb1 . C92 . H921 . 109.5 no
Nb1 . C92 . H922 . 109.5 no
H921 . C92 . H922 . 109.5 no
Nb1 . C92 . H923 . 109.5 no
H921 . C92 . H923 . 109.5 no
H922 . C92 . H923 . 109.5 no
Nb1 . C93 . H931 . 109.4 no
Nb1 . C93 . H932 . 109.5 no
H931 . C93 . H932 . 109.5 no
Nb1 . C93 . H933 . 109.5 no
H931 . C93 . H933 . 109.5 no
H932 . C93 . H933 . 109.5 no
S1 . C94 . S2 . 121.08(11) yes
S1 . C94 . C95 . 120.23(14) yes
S2 . C94 . C95 . 118.65(14) yes
C94 . C95 . C96 . 120.88(19) yes
C94 . C95 . C100 . 120.33(19) yes
C96 . C95 . C100 . 118.78(19) yes
C95 . C96 . C97 . 119.9(2) yes
C95 . C96 . H961 . 119.3 no
C97 . C96 . H961 . 120.8 no
C96 . C97 . C98 . 120.4(2) yes
C96 . C97 . H971 . 119.7 no
C98 . C97 . H971 . 120.0 no
C97 . C98 . C99 . 120.2(2) yes
C97 . C98 . H981 . 119.8 no
C99 . C98 . H981 . 120.0 no
C98 . C99 . C100 . 120.0(2) yes
C98 . C99 . H991 . 120.2 no
C100 . C99 . H991 . 119.8 no
C95 . C100 . C99 . 120.8(2) yes
C95 . C100 . H1001 . 118.8 no
C99 . C100 . H1001 . 120.4 no
S1 . C101 . F1 . 110.5(2) yes
S1 . C101 . F3 . 111.50(17) yes
F1 . C101 . F3 . 106.7(2) yes
S1 . C101 . F2 . 112.57(19) yes
F1 . C101 . F2 . 107.3(2) yes
F3 . C101 . F2 . 107.9(2) yes
S2 . C102 . F6 . 109.46(18) yes
S2 . C102 . F4 . 112.41(19) yes
F6 . C102 . F4 . 107.2(2) yes
S2 . C102 . F5 . 111.67(17) yes
F6 . C102 . F5 . 107.6(2) yes
F4 . C102 . F5 . 108.2(2) yes
C105 2_566 C103 . C104 . 119.3(6) yes
C105 2_566 C103 . H1031 . 120.6 no
C104 . C103 . H1031 . 120.1 no
C103 . C104 . C105 . 119.7(5) yes
C103 . C104 . H1041 . 121.7 no
C105 . C104 . H1041 . 118.6 no
C104 . C105 . C103 2_566 121.0(4) yes
C104 . C105 . H1051 . 120.2 no
C103 2_566 C105 . H1051 . 118.8 no
C107 . C106 . C111 . 120.0(3) yes
C107 . C106 . H1061 . 119.4 no
C111 . C106 . H1061 . 120.6 no
C106 . C107 . C108 . 120.1(3) yes
C106 . C107 . H1071 . 119.3 no
C108 . C107 . H1071 . 120.5 no
C107 . C108 . C109 . 119.3(3) yes
C107 . C108 . H1081 . 119.7 no
C109 . C108 . H1081 . 121.0 no
C108 . C109 . C110 . 119.8(3) yes
C108 . C109 . H1091 . 120.3 no
C110 . C109 . H1091 . 119.9 no
C109 . C110 . C111 . 120.8(3) yes
C109 . C110 . H1101 . 119.8 no
C111 . C110 . H1101 . 119.3 no
C106 . C111 . C110 . 120.0(3) yes
C106 . C111 . H1111 . 119.4 no
C110 . C111 . H1111 . 120.6 no
C113 . C112 . C117 . 118.8(4) yes
C113 . C112 . H1121 . 121.1 no
C117 . C112 . H1121 . 120.1 no
C112 . C113 . C114 . 122.3(4) yes
C112 . C113 . H1131 . 119.5 no
C114 . C113 . H1131 . 118.2 no
C113 . C114 . C115 . 119.0(4) yes
C113 . C114 . H1141 . 121.1 no
C115 . C114 . H1141 . 119.9 no
C114 . C115 . C116 . 117.9(4) yes
C114 . C115 . H1151 . 121.6 no
C116 . C115 . H1151 . 120.5 no
C115 . C116 . C117 . 119.3(4) yes
C115 . C116 . H1161 . 120.2 no
C117 . C116 . H1161 . 120.4 no
C116 . C117 . C112 . 122.6(4) yes
C116 . C117 . H1171 . 117.5 no
C112 . C117 . H1171 . 119.9 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
C73 Nb1 O1 C1 -123.5(3) . . . . no
C92 Nb1 O1 C1 4.9(3) . . . . no
C93 Nb1 O1 C1 120.1(3) . . . . no
C73 Nb1 O2 C37 123.6(3) . . . . no
C92 Nb1 O2 C37 -5.2(3) . . . . no
C93 Nb1 O2 C37 -120.3(3) . . . . no
O1 Nb1 C73 P1 -88.68(12) . . . . no
O2 Nb1 C73 P1 106.05(11) . . . . no
C92 Nb1 C73 P1 -173.57(10) . . . . no
C93 Nb1 C73 P1 9.52(15) . . . . no
O3 S1 C94 S2 -26.69(18) . . . . no
O3 S1 C94 C95 155.92(16) . . . . no
O4 S1 C94 S2 -164.67(13) . . . . no
O4 S1 C94 C95 17.9(2) . . . . no
C101 S1 C94 S2 85.97(16) . . . . no
C101 S1 C94 C95 -91.42(19) . . . . no
O3 S1 C101 F1 -67.2(2) . . . . no
O3 S1 C101 F2 52.9(2) . . . . no
O3 S1 C101 F3 174.3(2) . . . . no
O4 S1 C101 F1 57.3(2) . . . . no
O4 S1 C101 F2 177.3(2) . . . . no
O4 S1 C101 F3 -61.3(2) . . . . no
C94 S1 C101 F1 172.57(19) . . . . no
C94 S1 C101 F2 -67.4(2) . . . . no
C94 S1 C101 F3 54.0(2) . . . . no
O5 S2 C94 C95 153.35(16) . . . . no
O6 S2 C94 S1 -161.18(13) . . . . no
O6 S2 C94 C95 16.3(2) . . . . no
C102 S2 C94 S1 89.33(16) . . . . no
C102 S2 C94 C95 -93.24(19) . . . . no
O5 S2 C102 F4 49.9(2) . . . . no
O5 S2 C102 F5 171.8(2) . . . . no
O5 S2 C102 F6 -69.1(2) . . . . no
O6 S2 C102 F4 173.66(19) . . . . no
O6 S2 C102 F5 -64.4(2) . . . . no
O6 S2 C102 F6 54.7(2) . . . . no
C94 S2 C102 F4 -70.9(2) . . . . no
C94 S2 C102 F5 51.1(2) . . . . no
C94 S2 C102 F6 170.16(17) . . . . no
O5 S2 C94 S1 -24.08(18) . . . . no
C86 P1 C80 C85 7.53(19) . . . . no
C74 P1 C73 Nb1 171.70(11) . . . . no
C80 P1 C73 Nb1 51.39(14) . . . . no
C86 P1 C73 Nb1 -70.52(13) . . . . no
C73 P1 C74 C75 49.2(2) . . . . no
C73 P1 C74 C79 -129.9(3) . . . . no
C80 P1 C74 C75 170.88(19) . . . . no
C80 P1 C74 C79 -8.2(3) . . . . no
C86 P1 C74 C75 -71.6(2) . . . . no
C86 P1 C74 C79 109.4(3) . . . . no
C73 P1 C80 C81 65.4(2) . . . . no
C73 P1 C80 C85 -115.77(17) . . . . no
C74 P1 C80 C81 -55.2(2) . . . . no
C74 P1 C80 C85 123.60(17) . . . . no
C86 P1 C80 C81 -171.31(18) . . . . no
C80 P1 C86 C91 -116.86(17) . . . . no
C74 P1 C86 C87 -54.10(17) . . . . no
C73 P1 C86 C87 -173.50(15) . . . . no
C73 P1 C86 C91 6.28(19) . . . . no
C74 P1 C86 C91 125.68(17) . . . . no
C80 P1 C86 C87 63.35(17) . . . . no
Nb1 O1 C1 C2 -114.8(3) . . . . no
Nb1 O1 C1 C6 63.7(3) . . . . no
Nb1 O2 C37 C38 96.7(3) . . . . no
Nb1 O2 C37 C42 -82.5(3) . . . . no
C6 C1 C2 C11 -178.29(17) . . . . no
O1 C1 C6 C5 -178.45(17) . . . . no
O1 C1 C2 C3 178.68(16) . . . . no
O1 C1 C2 C11 0.2(3) . . . . no
C6 C1 C2 C3 0.2(3) . . . . no
C2 C1 C6 C5 0.0(3) . . . . no
C2 C1 C6 C24 179.43(17) . . . . no
O1 C1 C6 C24 1.0(3) . . . . no
C1 C2 C11 C12 79.7(2) . . . . no
C1 C2 C11 C18 -155.83(18) . . . . no
C1 C2 C3 C4 -0.6(3) . . . . no
C11 C2 C3 C4 177.87(18) . . . . no
C3 C2 C11 C18 25.7(3) . . . . no
C3 C2 C11 C12 -98.8(2) . . . . no
C2 C3 C4 C5 0.8(3) . . . . no
C2 C3 C4 C7 -177.05(19) . . . . no
C3 C4 C7 C10 -127.2(2) . . . . no
C5 C4 C7 C8 176.41(19) . . . . no
C3 C4 C5 C6 -0.6(3) . . . . no
C7 C4 C5 C6 177.36(18) . . . . no
C3 C4 C7 C8 -5.8(3) . . . . no
C3 C4 C7 C9 113.7(2) . . . . no
C5 C4 C7 C9 -64.1(2) . . . . no
C5 C4 C7 C10 55.0(2) . . . . no
C4 C5 C6 C1 0.2(3) . . . . no
C4 C5 C6 C24 -179.24(18) . . . . no
C5 C6 C24 C25 27.2(2) . . . . no
C1 C6 C24 C25 -152.17(18) . . . . no
C1 C6 C24 C31 81.9(2) . . . . no
C5 C6 C24 C31 -98.7(2) . . . . no
C12 C11 C18 C19 36.3(3) . . . . no
C2 C11 C12 C13 8.6(3) . . . . no
C2 C11 C12 C17 -174.76(19) . . . . no
C18 C11 C12 C13 -116.8(2) . . . . no
C18 C11 C12 C17 59.9(3) . . . . no
C2 C11 C18 C19 -90.7(3) . . . . no
C2 C11 C18 C23 86.5(3) . . . . no
C12 C11 C18 C23 -146.5(2) . . . . no
C17 C12 C13 C14 -0.7(3) . . . . no
C11 C12 C13 C14 176.0(2) . . . . no
C11 C12 C17 C16 -176.2(2) . . . . no
C13 C12 C17 C16 0.7(4) . . . . no
C12 C13 C14 C15 0.2(4) . . . . no
C13 C14 C15 C16 0.4(4) . . . . no
C14 C15 C16 C17 -0.4(5) . . . . no
C15 C16 C17 C12 -0.1(4) . . . . no
C11 C18 C19 C20 177.4(2) . . . . no
C19 C18 C23 C22 -0.3(5) . . . . no
C23 C18 C19 C20 0.1(4) . . . . no
C11 C18 C23 C22 -177.6(3) . . . . no
C18 C19 C20 C21 0.5(5) . . . . no
C19 C20 C21 C22 -0.7(5) . . . . no
C20 C21 C22 C23 0.5(6) . . . . no
C21 C22 C23 C18 0.0(6) . . . . no
C6 C24 C31 C32 17.8(3) . . . . no
C6 C24 C31 C36 -163.93(19) . . . . no
C31 C24 C25 C30 34.2(2) . . . . no
C6 C24 C25 C26 82.6(2) . . . . no
C6 C24 C25 C30 -93.7(2) . . . . no
C31 C24 C25 C26 -149.56(19) . . . . no
C25 C24 C31 C32 -108.3(2) . . . . no
C25 C24 C31 C36 70.0(2) . . . . no
C24 C25 C26 C27 -177.9(2) . . . . no
C26 C25 C30 C29 -0.2(3) . . . . no
C24 C25 C30 C29 176.20(19) . . . . no
C30 C25 C26 C27 -1.5(3) . . . . no
C25 C26 C27 C28 1.9(4) . . . . no
C26 C27 C28 C29 -0.7(4) . . . . no
C27 C28 C29 C30 -0.9(4) . . . . no
C28 C29 C30 C25 1.4(3) . . . . no
C24 C31 C32 C33 178.4(2) . . . . no
C24 C31 C36 C35 -179.4(2) . . . . no
C32 C31 C36 C35 -1.1(3) . . . . no
C36 C31 C32 C33 0.1(4) . . . . no
C31 C32 C33 C34 1.0(4) . . . . no
C32 C33 C34 C35 -1.1(4) . . . . no
C33 C34 C35 C36 0.1(4) . . . . no
C34 C35 C36 C31 1.0(4) . . . . no
O2 C37 C42 C60 1.3(3) . . . . no
C38 C37 C42 C41 1.9(3) . . . . no
C38 C37 C42 C60 -177.82(18) . . . . no
O2 C37 C38 C39 179.94(16) . . . . no
O2 C37 C38 C47 0.0(3) . . . . no
C42 C37 C38 C39 -1.0(3) . . . . no
C42 C37 C38 C47 179.05(17) . . . . no
O2 C37 C42 C41 -178.99(17) . . . . no
C37 C38 C47 C48 -143.40(19) . . . . no
C37 C38 C39 C40 -0.4(3) . . . . no
C47 C38 C39 C40 179.55(19) . . . . no
C39 C38 C47 C54 -90.1(2) . . . . no
C37 C38 C47 C54 89.9(2) . . . . no
C39 C38 C47 C48 36.6(3) . . . . no
C38 C39 C40 C41 0.8(3) . . . . no
C38 C39 C40 C43 177.7(2) . . . . no
C41 C40 C43 C45 -54.1(3) . . . . no
C39 C40 C41 C42 0.2(3) . . . . no
C43 C40 C41 C42 -176.8(2) . . . . no
C39 C40 C43 C44 6.1(3) . . . . no
C39 C40 C43 C45 129.0(3) . . . . no
C39 C40 C43 C46 -112.6(2) . . . . no
C41 C40 C43 C44 -177.0(2) . . . . no
C41 C40 C43 C46 64.3(3) . . . . no
C40 C41 C42 C60 178.17(19) . . . . no
C40 C41 C42 C37 -1.6(3) . . . . no
C41 C42 C60 C67 88.5(2) . . . . no
C37 C42 C60 C61 139.76(19) . . . . no
C37 C42 C60 C67 -91.8(2) . . . . no
C41 C42 C60 C61 -40.0(3) . . . . no
C48 C47 C54 C59 -103.1(2) . . . . no
C38 C47 C48 C49 94.9(2) . . . . no
C38 C47 C48 C53 -84.2(2) . . . . no
C54 C47 C48 C49 -137.0(2) . . . . no
C54 C47 C48 C53 43.8(2) . . . . no
C38 C47 C54 C55 -159.2(2) . . . . no
C38 C47 C54 C59 24.1(3) . . . . no
C48 C47 C54 C55 73.6(2) . . . . no
C47 C48 C49 C50 -179.7(2) . . . . no
C47 C48 C53 C52 177.7(2) . . . . no
C49 C48 C53 C52 -1.5(3) . . . . no
C53 C48 C49 C50 -0.5(4) . . . . no
C48 C49 C50 C51 1.6(5) . . . . no
C49 C50 C51 C52 -0.8(5) . . . . no
C50 C51 C52 C53 -1.1(4) . . . . no
C51 C52 C53 C48 2.3(4) . . . . no
C59 C54 C55 C56 -0.2(4) . . . . no
C47 C54 C59 C58 176.0(2) . . . . no
C47 C54 C55 C56 -177.0(2) . . . . no
C55 C54 C59 C58 -0.7(3) . . . . no
C54 C55 C56 C57 0.6(4) . . . . no
C55 C56 C57 C58 -0.1(4) . . . . no
C56 C57 C58 C59 -0.9(4) . . . . no
C57 C58 C59 C54 1.3(4) . . . . no
C42 C60 C67 C72 15.7(3) . . . . no
C61 C60 C67 C68 -39.0(3) . . . . no
C42 C60 C61 C62 82.4(3) . . . . no
C42 C60 C61 C66 -95.3(3) . . . . no
C67 C60 C61 C62 -46.4(3) . . . . no
C67 C60 C61 C66 136.0(2) . . . . no
C42 C60 C67 C68 -166.69(18) . . . . no
C61 C60 C67 C72 143.4(2) . . . . no
C60 C61 C62 C63 -174.7(2) . . . . no
C66 C61 C62 C63 3.0(4) . . . . no
C62 C61 C66 C65 -1.8(4) . . . . no
C60 C61 C66 C65 176.0(3) . . . . no
C61 C62 C63 C64 -1.7(4) . . . . no
C62 C63 C64 C65 -0.8(5) . . . . no
C63 C64 C65 C66 2.1(5) . . . . no
C64 C65 C66 C61 -0.8(5) . . . . no
C60 C67 C68 C69 -178.7(2) . . . . no
C68 C67 C72 C71 0.0(3) . . . . no
C72 C67 C68 C69 -1.0(3) . . . . no
C60 C67 C72 C71 177.7(2) . . . . no
C67 C68 C69 C70 1.1(4) . . . . no
C68 C69 C70 C71 -0.1(4) . . . . no
C69 C70 C71 C72 -0.8(4) . . . . no
C70 C71 C72 C67 0.9(4) . . . . no
P1 C74 C79 C78 179.4(3) . . . . no
P1 C74 C75 C76 179.7(2) . . . . no
C79 C74 C75 C76 -1.2(4) . . . . no
C75 C74 C79 C78 0.3(5) . . . . no
C74 C75 C76 C77 0.1(5) . . . . no
C75 C76 C77 C78 1.9(5) . . . . no
C76 C77 C78 C79 -2.8(6) . . . . no
C77 C78 C79 C74 1.7(6) . . . . no
P1 C80 C85 C84 -178.47(17) . . . . no
P1 C80 C81 C82 177.5(2) . . . . no
C85 C80 C81 C82 -1.4(4) . . . . no
C81 C80 C85 C84 0.4(3) . . . . no
C80 C81 C82 C83 1.0(4) . . . . no
C81 C82 C83 C84 0.6(5) . . . . no
C82 C83 C84 C85 -1.6(4) . . . . no
C83 C84 C85 C80 1.1(4) . . . . no
C91 C86 C87 C88 1.3(3) . . . . no
P1 C86 C87 C88 -178.95(16) . . . . no
P1 C86 C91 C90 179.54(17) . . . . no
C87 C86 C91 C90 -0.7(3) . . . . no
C86 C87 C88 C89 -0.9(3) . . . . no
C87 C88 C89 C90 -0.1(4) . . . . no
C88 C89 C90 C91 0.7(4) . . . . no
C89 C90 C91 C86 -0.3(3) . . . . no
S1 C94 C95 C96 -70.8(3) . . . . no
S1 C94 C95 C100 110.2(2) . . . . no
S2 C94 C95 C96 111.8(2) . . . . no
S2 C94 C95 C100 -67.3(3) . . . . no
C94 C95 C96 C97 -178.8(3) . . . . no
C100 C95 C96 C97 0.2(4) . . . . no
C94 C95 C100 C99 178.0(2) . . . . no
C96 C95 C100 C99 -1.1(4) . . . . no
C95 C96 C97 C98 0.4(5) . . . . no
C96 C97 C98 C99 -0.3(5) . . . . no
C97 C98 C99 C100 -0.6(5) . . . . no
C98 C99 C100 C95 1.3(4) . . . . no
C111 C106 C107 C108 -0.2(5) . . . . no
C107 C106 C111 C110 0.2(5) . . . . no
C106 C107 C108 C109 0.4(5) . . . . no
C107 C108 C109 C110 -0.6(6) . . . . no
C108 C109 C110 C111 0.6(7) . . . . no
C109 C110 C111 C106 -0.3(6) . . . . no
C117 C112 C113 C114 -1.3(7) . . . . no
C113 C112 C117 C116 2.0(6) . . . . no
C112 C113 C114 C115 -0.2(7) . . . . no
C113 C114 C115 C116 1.0(6) . . . . no
C114 C115 C116 C117 -0.3(6) . . . . no
C115 C116 C117 C112 -1.2(6) . . . . no

_iucr_refine_instruction_details_constraints 
;
#
# Punched on 26/02/13 at 14:07:31
#
#LIST     12                                                                    
BLOCK SCALE X'S, U'S 
RIDE C   (   3,X'S) H   (  31,X'S) 
RIDE C   (   5,X'S) H   (  51,X'S) 
RIDE C   (   8,X'S) H   (  81,X'S) H   (  82,X'S) H   (  83,X'S) 
RIDE C   (   9,X'S) H   (  91,X'S) H   (  92,X'S) H   (  93,X'S) 
RIDE C   (  10,X'S) H   ( 101,X'S) H   ( 102,X'S) H   ( 103,X'S) 
RIDE C   (  11,X'S) H   ( 111,X'S) 
RIDE C   (  13,X'S) H   ( 131,X'S) 
RIDE C   (  14,X'S) H   ( 141,X'S) 
RIDE C   (  15,X'S) H   ( 151,X'S) 
RIDE C   (  16,X'S) H   ( 161,X'S) 
RIDE C   (  17,X'S) H   ( 171,X'S) 
RIDE C   (  19,X'S) H   ( 191,X'S) 
RIDE C   (  20,X'S) H   ( 201,X'S) 
RIDE C   (  21,X'S) H   ( 211,X'S) 
RIDE C   (  22,X'S) H   ( 221,X'S) 
RIDE C   (  23,X'S) H   ( 231,X'S) 
RIDE C   (  24,X'S) H   ( 241,X'S) 
RIDE C   (  26,X'S) H   ( 261,X'S) 
RIDE C   (  27,X'S) H   ( 271,X'S) 
RIDE C   (  28,X'S) H   ( 281,X'S) 
RIDE C   (  29,X'S) H   ( 291,X'S) 
RIDE C   (  30,X'S) H   ( 301,X'S) 
RIDE C   (  32,X'S) H   ( 321,X'S) 
RIDE C   (  33,X'S) H   ( 331,X'S) 
RIDE C   (  34,X'S) H   ( 341,X'S) 
RIDE C   (  35,X'S) H   ( 351,X'S) 
RIDE C   (  36,X'S) H   ( 361,X'S) 
RIDE C   (  39,X'S) H   ( 391,X'S) 
RIDE C   (  41,X'S) H   ( 411,X'S) 
RIDE C   (  44,X'S) H   ( 441,X'S) H   ( 442,X'S) H   ( 443,X'S) 
RIDE C   (  45,X'S) H   ( 451,X'S) H   ( 452,X'S) H   ( 453,X'S) 
RIDE C   (  46,X'S) H   ( 461,X'S) H   ( 462,X'S) H   ( 463,X'S) 
RIDE C   (  47,X'S) H   ( 471,X'S) 
RIDE C   (  49,X'S) H   ( 491,X'S) 
RIDE C   (  50,X'S) H   ( 501,X'S) 
RIDE C   (  51,X'S) H   ( 511,X'S) 
RIDE C   (  52,X'S) H   ( 521,X'S) 
RIDE C   (  53,X'S) H   ( 531,X'S) 
RIDE C   (  55,X'S) H   ( 551,X'S) 
RIDE C   (  56,X'S) H   ( 561,X'S) 
RIDE C   (  57,X'S) H   ( 571,X'S) 
RIDE C   (  58,X'S) H   ( 581,X'S) 
RIDE C   (  59,X'S) H   ( 591,X'S) 
RIDE C   (  60,X'S) H   ( 601,X'S) 
RIDE C   (  62,X'S) H   ( 621,X'S) 
RIDE C   (  63,X'S) H   ( 631,X'S) 
RIDE C   (  64,X'S) H   ( 641,X'S) 
RIDE C   (  65,X'S) H   ( 651,X'S) 
RIDE C   (  66,X'S) H   ( 661,X'S) 
RIDE C   (  68,X'S) H   ( 681,X'S) 
RIDE C   (  69,X'S) H   ( 691,X'S) 
RIDE C   (  70,X'S) H   ( 701,X'S) 
RIDE C   (  71,X'S) H   ( 711,X'S) 
RIDE C   (  72,X'S) H   ( 721,X'S) 
RIDE C   (  73,X'S) H   ( 731,X'S) H   ( 732,X'S) 
RIDE C   (  75,X'S) H   ( 751,X'S) 
RIDE C   (  76,X'S) H   ( 761,X'S) 
RIDE C   (  77,X'S) H   ( 771,X'S) 
RIDE C   (  78,X'S) H   ( 781,X'S) 
RIDE C   (  79,X'S) H   ( 791,X'S) 
RIDE C   (  81,X'S) H   ( 811,X'S) 
RIDE C   (  82,X'S) H   ( 821,X'S) 
RIDE C   (  83,X'S) H   ( 831,X'S) 
RIDE C   (  84,X'S) H   ( 841,X'S) 
RIDE C   (  85,X'S) H   ( 851,X'S) 
RIDE C   (  87,X'S) H   ( 871,X'S) 
RIDE C   (  88,X'S) H   ( 881,X'S) 
RIDE C   (  89,X'S) H   ( 891,X'S) 
RIDE C   (  90,X'S) H   ( 901,X'S) 
RIDE C   (  91,X'S) H   ( 911,X'S) 
RIDE C   (  92,X'S) H   ( 921,X'S) H   ( 922,X'S) H   ( 923,X'S) 
RIDE C   (  93,X'S) H   ( 931,X'S) H   ( 932,X'S) H   ( 933,X'S) 
RIDE C   (  96,X'S) H   ( 961,X'S) 
RIDE C   (  97,X'S) H   ( 971,X'S) 
RIDE C   (  98,X'S) H   ( 981,X'S) 
RIDE C   (  99,X'S) H   ( 991,X'S) 
RIDE C   ( 100,X'S) H   (1001,X'S) 
RIDE C   ( 103,X'S) H   (1031,X'S) 
RIDE C   ( 104,X'S) H   (1041,X'S) 
RIDE C   ( 105,X'S) H   (1051,X'S) 
RIDE C   ( 106,X'S) H   (1061,X'S) 
RIDE C   ( 107,X'S) H   (1071,X'S) 
RIDE C   ( 108,X'S) H   (1081,X'S) 
RIDE C   ( 109,X'S) H   (1091,X'S) 
RIDE C   ( 110,X'S) H   (1101,X'S) 
RIDE C   ( 111,X'S) H   (1111,X'S) 
RIDE C   ( 112,X'S) H   (1121,X'S) 
RIDE C   ( 113,X'S) H   (1131,X'S) 
RIDE C   ( 114,X'S) H   (1141,X'S) 
RIDE C   ( 115,X'S) H   (1151,X'S) 
RIDE C   ( 116,X'S) H   (1161,X'S) 
RIDE C   ( 117,X'S) H   (1171,X'S) 
END                                                                             
;


_iucr_refine_instruction_details_restraints 
;
#
# Punched on 26/02/13 at 14:07:31
#
#LIST     16                                                                    
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;
_database_code_depnum_ccdc_archive 'CCDC 980861'
