#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:10:58 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179097 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/59/4305988.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4305988
loop_
_publ_author_name
'Brandi M. Cossairt'
'Christopher C. Cummins'
_publ_contact_author_address
;Department of Chemistry 
Building 6-435
77 Massachusetts Avenue
Cambridge, MA 02139, USA
;
_publ_contact_author_email       ccummins@mit.edu
_publ_contact_author_fax         617-253-7670
_publ_contact_author_name        'Professor Christopher C. Cummins'
_publ_contact_author_phone       617-253-5332
_publ_section_title
;
Phosphaalkenes as Long-Lived Phosphorus Cluster Surface Functional Groups:
Intramolecular P=C Addition to a Niobium-Supported P7 Cage
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9363
_journal_page_last               9371
_journal_paper_doi               10.1021/ic8009282
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C73 H85 Nb O3 P8'
_chemical_formula_weight         1351.08
_chemical_name_common            (CPh2)P8(Nb(OC[Ad]Mes)3)
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                94.9900(10)
_cell_angle_beta                 96.6700(10)
_cell_angle_gamma                110.8990(10)
_cell_formula_units_Z            2
_cell_length_a                   12.7948(7)
_cell_length_b                   15.1999(8)
_cell_length_c                   18.6193(10)
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      0.00
_cell_measurement_theta_min      0.00
_cell_volume                     3327.6(3)
_computing_cell_refinement       'SAINT 7 (Bruker-AXS, 2005)'
_computing_data_collection       'SMART 5 (Bruker-AXS, 2003)'
_computing_data_reduction        'SAINT 7 (Bruker-AXS, 2005)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Smart APEX CCD'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0786
_diffrn_reflns_av_sigmaI/netI    0.0848
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            74449
_diffrn_reflns_theta_full        29.57
_diffrn_reflns_theta_max         29.57
_diffrn_reflns_theta_min         1.70
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.421
_exptl_absorpt_correction_T_max  0.9875
_exptl_absorpt_correction_T_min  0.9206
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2005)'
_exptl_crystal_colour            orange/green
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1416
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.464
_refine_diff_density_min         -0.638
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     775
_refine_ls_number_reflns         18607
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0908
_refine_ls_R_factor_gt           0.0569
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0265P)²+2.0356P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0933
_refine_ls_wR_factor_ref         0.1034
_reflns_number_gt                13484
_reflns_number_total             18607
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8009282_si_001_2.cif
_cod_data_source_block           07152
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4305988
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Nb1 Nb 1.21482(2) 0.328992(18) 0.262768(13) 0.01290(6) Uani 1 1 d . . .
P2 P 1.09353(6) 0.42759(5) 0.28035(4) 0.01641(15) Uani 1 1 d . . .
P6 P 1.36727(6) 0.57687(5) 0.36073(4) 0.01600(15) Uani 1 1 d . . .
P7 P 1.34409(6) 0.57740(5) 0.24293(4) 0.01533(15) Uani 1 1 d . . .
P3 P 1.16210(6) 0.54708(5) 0.21936(4) 0.01726(15) Uani 1 1 d . . .
P1 P 1.22606(6) 0.44704(5) 0.37354(4) 0.01596(15) Uani 1 1 d . . .
P8 P 1.32199(7) 0.76781(5) 0.30623(4) 0.01988(16) Uani 1 1 d . . .
P5 P 1.28636(7) 0.67699(6) 0.39343(4) 0.01991(16) Uani 1 1 d . . .
P4 P 1.15176(6) 0.65856(6) 0.29955(4) 0.02040(16) Uani 1 1 d . . .
O1 O 1.15380(16) 0.22567(13) 0.31119(10) 0.0160(4) Uani 1 1 d . . .
O2 O 1.14211(15) 0.28233(13) 0.16457(10) 0.0162(4) Uani 1 1 d . . .
O3 O 1.36916(15) 0.36956(13) 0.25801(10) 0.0171(4) Uani 1 1 d . . .
C22 C 0.9168(2) 0.0608(2) 0.46926(16) 0.0186(6) Uani 1 1 d . . .
H22A H 0.9039 0.0359 0.5162 0.022 Uiso 1 1 calc R . .
H22B H 0.9145 0.0082 0.4330 0.022 Uiso 1 1 calc R . .
C70 C 1.5249(2) 0.7512(2) 0.26931(16) 0.0184(6) Uani 1 1 d . . .
C27 C 0.9635(2) 0.2974(2) 0.43859(15) 0.0185(6) Uani 1 1 d . . .
H27A H 1.0381 0.3503 0.4455 0.022 Uiso 1 1 calc R . .
H27B H 0.9045 0.3223 0.4219 0.022 Uiso 1 1 calc R . .
C62 C 1.6711(2) 0.5647(2) 0.35245(17) 0.0246(7) Uani 1 1 d . . .
H62A H 1.6843 0.6043 0.4002 0.029 Uiso 1 1 calc R . .
H62B H 1.6416 0.5952 0.3144 0.029 Uiso 1 1 calc R . .
C21 C 1.0329(2) 0.1414(2) 0.47914(15) 0.0172(6) Uani 1 1 d . . .
H21 H 1.0939 0.1175 0.4954 0.021 Uiso 1 1 calc R . .
C79 C 1.3378(2) 0.7885(2) 0.02725(17) 0.0271(7) Uani 1 1 d . . .
H79 H 1.3277 0.8066 -0.0198 0.033 Uiso 1 1 calc R . .
C65 C 1.6752(2) 0.3969(2) 0.26274(15) 0.0186(6) Uani 1 1 d . . .
H65 H 1.6603 0.3575 0.2141 0.022 Uiso 1 1 calc R . .
C14 C 1.4024(3) 0.0707(2) 0.40962(16) 0.0223(6) Uani 1 1 d . . .
C11 C 1.2264(2) 0.1407(2) 0.39247(15) 0.0156(5) Uani 1 1 d . . .
C60 C 1.5667(2) 0.40528(19) 0.28154(14) 0.0143(5) Uani 1 1 d . . .
C31 C 0.9400(2) 0.2041(2) 0.13776(14) 0.0165(6) Uani 1 1 d . . .
C28 C 0.9426(2) 0.2591(2) 0.51108(15) 0.0191(6) Uani 1 1 d . . .
H28 H 0.9444 0.3112 0.5485 0.023 Uiso 1 1 calc R . .
C76 C 1.3696(2) 0.7350(2) 0.16650(15) 0.0183(6) Uani 1 1 d . . .
C36 C 0.8559(2) 0.2400(2) 0.15042(14) 0.0188(6) Uani 1 1 d . . .
C16 C 1.2089(2) 0.0480(2) 0.36039(15) 0.0182(6) Uani 1 1 d . . .
C61 C 1.5842(2) 0.4647(2) 0.35421(15) 0.0174(6) Uani 1 1 d . . .
H61 H 1.5108 0.4687 0.3643 0.021 Uiso 1 1 calc R . .
C78 C 1.3580(3) 0.8532(2) 0.08935(18) 0.0276(7) Uani 1 1 d . . .
H78 H 1.3601 0.9156 0.0849 0.033 Uiso 1 1 calc R . .
C77 C 1.3750(2) 0.8270(2) 0.15820(17) 0.0244(7) Uani 1 1 d . . .
H77 H 1.3906 0.8724 0.2003 0.029 Uiso 1 1 calc R . .
C12 C 1.3306(2) 0.1965(2) 0.43601(14) 0.0163(6) Uani 1 1 d . . .
C49 C 1.0776(3) 0.3245(2) -0.13604(17) 0.0300(8) Uani 1 1 d . . .
H49A H 1.1490 0.3528 -0.1559 0.036 Uiso 1 1 calc R . .
H49B H 1.0135 0.3085 -0.1764 0.036 Uiso 1 1 calc R . .
C34 C 0.7431(3) 0.0894(2) 0.18644(15) 0.0255(7) Uani 1 1 d . . .
C50 C 1.4681(2) 0.36210(19) 0.23789(14) 0.0154(5) Uani 1 1 d . . .
C71 C 1.5737(2) 0.7969(2) 0.33974(16) 0.0218(6) Uani 1 1 d . . .
H71 H 1.5265 0.8047 0.3736 0.026 Uiso 1 1 calc R . .
C75 C 1.5964(3) 0.7409(2) 0.22099(16) 0.0246(7) Uani 1 1 d . . .
H75 H 1.5649 0.7098 0.1726 0.029 Uiso 1 1 calc R . .
C66 C 1.7222(2) 0.3508(2) 0.32266(16) 0.0224(6) Uani 1 1 d . . .
H66A H 1.6676 0.2857 0.3236 0.027 Uiso 1 1 calc R . .
H66B H 1.7943 0.3463 0.3121 0.027 Uiso 1 1 calc R . .
C32 C 0.9252(2) 0.1106(2) 0.14955(15) 0.0195(6) Uani 1 1 d . . .
C39 C 0.8664(2) 0.3390(2) 0.13753(16) 0.0228(6) Uani 1 1 d . . .
H39A H 0.9453 0.3767 0.1342 0.034 Uiso 1 1 calc R . .
H39B H 0.8427 0.3689 0.1781 0.034 Uiso 1 1 calc R . .
H39C H 0.8179 0.3359 0.0919 0.034 Uiso 1 1 calc R . .
C82 C 1.3955(2) 0.71026(19) 0.24306(15) 0.0163(6) Uani 1 1 d . . .
C64 C 1.7624(2) 0.4980(2) 0.26173(16) 0.0231(6) Uani 1 1 d . . .
H64A H 1.8344 0.4941 0.2503 0.028 Uiso 1 1 calc R . .
H64B H 1.7334 0.5284 0.2233 0.028 Uiso 1 1 calc R . .
C20 C 1.0509(2) 0.18039(19) 0.40765(14) 0.0150(5) Uani 1 1 d . . .
C24 C 0.8261(2) 0.1774(2) 0.50023(16) 0.0211(6) Uani 1 1 d . . .
H24A H 0.8119 0.1527 0.5471 0.025 Uiso 1 1 calc R . .
H24B H 0.7658 0.2011 0.4839 0.025 Uiso 1 1 calc R . .
C63 C 1.7835(2) 0.5577(2) 0.33593(16) 0.0246(7) Uani 1 1 d . . .
H63 H 1.8399 0.6229 0.3350 0.029 Uiso 1 1 calc R . .
C44 C 0.9641(2) 0.1897(2) -0.07486(15) 0.0227(6) Uani 1 1 d . . .
H44A H 0.9619 0.1307 -0.0551 0.027 Uiso 1 1 calc R . .
H44B H 0.8991 0.1730 -0.1147 0.027 Uiso 1 1 calc R . .
C42 C 1.1757(2) 0.2600(2) -0.04230(16) 0.0237(7) Uani 1 1 d . . .
H42A H 1.2477 0.2877 -0.0615 0.028 Uiso 1 1 calc R . .
H42B H 1.1751 0.2018 -0.0219 0.028 Uiso 1 1 calc R . .
C69 C 1.6305(2) 0.4177(2) 0.41369(15) 0.0219(6) Uani 1 1 d . . .
H69A H 1.6431 0.4557 0.4621 0.026 Uiso 1 1 calc R . .
H69B H 1.5748 0.3532 0.4150 0.026 Uiso 1 1 calc R . .
C29 C 1.0352(2) 0.2219(2) 0.53671(15) 0.0199(6) Uani 1 1 d . . .
H29A H 1.0228 0.1976 0.5839 0.024 Uiso 1 1 calc R . .
H29B H 1.1102 0.2743 0.5441 0.024 Uiso 1 1 calc R . .
C51 C 1.4451(2) 0.3005(2) 0.16683(15) 0.0178(6) Uani 1 1 d . . .
C56 C 1.4051(2) 0.2018(2) 0.16509(17) 0.0242(7) Uani 1 1 d . . .
C52 C 1.4599(2) 0.3409(2) 0.10212(16) 0.0219(6) Uani 1 1 d . . .
C41 C 1.1678(2) 0.3322(2) 0.01850(15) 0.0210(6) Uani 1 1 d . . .
H41 H 1.2327 0.3487 0.0593 0.025 Uiso 1 1 calc R . .
C80 C 1.3326(2) 0.6977(2) 0.03445(16) 0.0246(7) Uani 1 1 d . . .
H80 H 1.3183 0.6530 -0.0079 0.030 Uiso 1 1 calc R . .
C30 C 1.0470(2) 0.26244(19) 0.11247(15) 0.0158(5) Uani 1 1 d . . .
C15 C 1.2973(3) 0.0155(2) 0.36995(16) 0.0226(6) Uani 1 1 d . . .
H15 H 1.2853 -0.0470 0.3484 0.027 Uiso 1 1 calc R . .
C81 C 1.3481(2) 0.6708(2) 0.10323(16) 0.0211(6) Uani 1 1 d . . .
H81 H 1.3440 0.6078 0.1072 0.025 Uiso 1 1 calc R . .
C17 C 1.3511(2) 0.2946(2) 0.47179(17) 0.0238(7) Uani 1 1 d . . .
H17A H 1.3704 0.3393 0.4362 0.036 Uiso 1 1 calc R . .
H17B H 1.4137 0.3134 0.5127 0.036 Uiso 1 1 calc R . .
H17C H 1.2824 0.2952 0.4900 0.036 Uiso 1 1 calc R . .
C18 C 1.5008(3) 0.0371(3) 0.41315(19) 0.0350(8) Uani 1 1 d . . .
H18A H 1.4731 -0.0314 0.4157 0.052 Uiso 1 1 calc R . .
H18B H 1.5565 0.0710 0.4566 0.052 Uiso 1 1 calc R . .
H18C H 1.5365 0.0500 0.3694 0.052 Uiso 1 1 calc R . .
C10 C 1.1382(2) 0.18194(19) 0.37418(14) 0.0143(5) Uani 1 1 d . . .
C13 C 1.4166(2) 0.1599(2) 0.44392(15) 0.0204(6) Uani 1 1 d . . .
H13 H 1.4869 0.1973 0.4736 0.024 Uiso 1 1 calc R . .
C40 C 1.0562(2) 0.28571(19) 0.04566(14) 0.0158(5) Uani 1 1 d . . .
C43 C 1.0754(2) 0.2341(2) -0.10458(16) 0.0238(7) Uani 1 1 d . . .
H43 H 1.0817 0.1877 -0.1437 0.029 Uiso 1 1 calc R . .
C45 C 0.9555(2) 0.2612(2) -0.01398(15) 0.0182(6) Uani 1 1 d . . .
H45 H 0.8835 0.2328 0.0061 0.022 Uiso 1 1 calc R . .
C72 C 1.6906(3) 0.8316(2) 0.36139(17) 0.0260(7) Uani 1 1 d . . .
H72 H 1.7225 0.8623 0.4098 0.031 Uiso 1 1 calc R . .
C57 C 1.5010(3) 0.4471(2) 0.10234(17) 0.0319(8) Uani 1 1 d . . .
H57A H 1.4636 0.4744 0.1360 0.048 Uiso 1 1 calc R . .
H57B H 1.4830 0.4609 0.0530 0.048 Uiso 1 1 calc R . .
H57C H 1.5832 0.4749 0.1182 0.048 Uiso 1 1 calc R . .
C37 C 1.0121(3) 0.0686(2) 0.13336(17) 0.0277(7) Uani 1 1 d . . .
H37A H 1.0319 0.0811 0.0850 0.042 Uiso 1 1 calc R . .
H37B H 0.9806 -0.0002 0.1343 0.042 Uiso 1 1 calc R . .
H37C H 1.0802 0.0976 0.1703 0.042 Uiso 1 1 calc R . .
C35 C 0.7585(2) 0.1810(2) 0.17406(15) 0.0220(6) Uani 1 1 d . . .
H35 H 0.7008 0.2048 0.1819 0.026 Uiso 1 1 calc R . .
C19 C 1.0972(3) -0.0149(2) 0.31421(17) 0.0270(7) Uani 1 1 d . . .
H19A H 1.0816 0.0163 0.2726 0.041 Uiso 1 1 calc R . .
H19B H 1.0364 -0.0257 0.3438 0.041 Uiso 1 1 calc R . .
H19C H 1.1014 -0.0759 0.2964 0.041 Uiso 1 1 calc R . .
C23 C 0.8234(2) 0.0976(2) 0.44311(15) 0.0188(6) Uani 1 1 d . . .
H23 H 0.7478 0.0445 0.4361 0.023 Uiso 1 1 calc R . .
C33 C 0.8276(3) 0.0551(2) 0.17435(15) 0.0230(6) Uani 1 1 d . . .
H33 H 0.8185 -0.0076 0.1832 0.028 Uiso 1 1 calc R . .
C25 C 0.8449(2) 0.1358(2) 0.37074(15) 0.0200(6) Uani 1 1 d . . .
H25A H 0.7845 0.1587 0.3530 0.024 Uiso 1 1 calc R . .
H25B H 0.8429 0.0841 0.3337 0.024 Uiso 1 1 calc R . .
C46 C 0.9582(3) 0.3518(2) -0.04655(17) 0.0252(7) Uani 1 1 d . . .
H46A H 0.8932 0.3355 -0.0864 0.030 Uiso 1 1 calc R . .
H46B H 0.9514 0.3981 -0.0084 0.030 Uiso 1 1 calc R . .
C73 C 1.7599(3) 0.8213(2) 0.31261(18) 0.0294(7) Uani 1 1 d . . .
H73 H 1.8397 0.8456 0.3271 0.035 Uiso 1 1 calc R . .
C47 C 1.0689(3) 0.3960(2) -0.07630(17) 0.0275(7) Uani 1 1 d . . .
H47 H 1.0699 0.4547 -0.0972 0.033 Uiso 1 1 calc R . .
C26 C 0.9610(2) 0.2179(2) 0.38079(15) 0.0173(6) Uani 1 1 d . . .
H26 H 0.9751 0.2428 0.3334 0.021 Uiso 1 1 calc R . .
C59 C 1.3875(3) 0.1564(2) 0.23333(19) 0.0369(8) Uani 1 1 d . . .
H59A H 1.4552 0.1870 0.2704 0.055 Uiso 1 1 calc R . .
H59B H 1.3736 0.0885 0.2224 0.055 Uiso 1 1 calc R . .
H59C H 1.3220 0.1639 0.2518 0.055 Uiso 1 1 calc R . .
C53 C 1.4347(3) 0.2808(3) 0.03635(16) 0.0312(8) Uani 1 1 d . . .
H53 H 1.4454 0.3081 -0.0076 0.037 Uiso 1 1 calc R . .
C67 C 1.7423(2) 0.4114(2) 0.39722(16) 0.0224(6) Uani 1 1 d . . .
H67 H 1.7724 0.3812 0.4360 0.027 Uiso 1 1 calc R . .
C55 C 1.3805(3) 0.1448(2) 0.09768(19) 0.0330(8) Uani 1 1 d . . .
H55 H 1.3531 0.0776 0.0960 0.040 Uiso 1 1 calc R . .
C48 C 1.1681(3) 0.4219(2) -0.01411(18) 0.0285(7) Uani 1 1 d . . .
H48A H 1.1619 0.4683 0.0243 0.034 Uiso 1 1 calc R . .
H48B H 1.2402 0.4518 -0.0326 0.034 Uiso 1 1 calc R . .
C68 C 1.8292(3) 0.5111(2) 0.39551(17) 0.0280(7) Uani 1 1 d . . .
H68A H 1.9016 0.5068 0.3853 0.034 Uiso 1 1 calc R . .
H68B H 1.8436 0.5503 0.4436 0.034 Uiso 1 1 calc R . .
C54 C 1.3951(3) 0.1836(3) 0.03287(18) 0.0341(9) Uani 1 1 d . . .
C74 C 1.7127(3) 0.7754(2) 0.24242(18) 0.0297(7) Uani 1 1 d . . .
H74 H 1.7603 0.7675 0.2089 0.036 Uiso 1 1 calc R . .
C58 C 1.3642(3) 0.1194(3) -0.0395(2) 0.0516(12) Uani 1 1 d . . .
H58A H 1.2823 0.0976 -0.0559 0.077 Uiso 1 1 calc R . .
H58B H 1.3857 0.0644 -0.0335 0.077 Uiso 1 1 calc R . .
H58C H 1.4045 0.1547 -0.0759 0.077 Uiso 1 1 calc R . .
C38 C 0.6367(3) 0.0267(3) 0.21157(18) 0.0368(9) Uani 1 1 d . . .
H38A H 0.6050 0.0665 0.2390 0.055 Uiso 1 1 calc R . .
H38B H 0.6549 -0.0160 0.2430 0.055 Uiso 1 1 calc R . .
H38C H 0.5812 -0.0109 0.1690 0.055 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nb Nb -2.0727 0.6215 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Nb1 O3 117.42(8) . . ?
O1 Nb1 O2 102.96(8) . . ?
O3 Nb1 O2 104.81(8) . . ?
O1 Nb1 P2 104.53(6) . . ?
O3 Nb1 P2 129.05(6) . . ?
O2 Nb1 P2 91.76(6) . . ?
O1 Nb1 P1 92.14(6) . . ?
O3 Nb1 P1 97.89(6) . . ?
O2 Nb1 P1 142.54(6) . . ?
P2 Nb1 P1 51.03(2) . . ?
P3 P2 P1 106.05(4) . . ?
P3 P2 Nb1 104.37(3) . . ?
P1 P2 Nb1 65.15(3) . . ?
P7 P6 P1 102.45(4) . . ?
P7 P6 P5 99.63(4) . . ?
P1 P6 P5 95.98(4) . . ?
C82 P7 P6 98.12(9) . . ?
C82 P7 P3 97.87(9) . . ?
P6 P7 P3 101.01(4) . . ?
P7 P3 P2 101.63(4) . . ?
P7 P3 P4 99.27(4) . . ?
P2 P3 P4 96.91(4) . . ?
P2 P1 P6 104.82(4) . . ?
P2 P1 Nb1 63.83(3) . . ?
P6 P1 Nb1 103.34(3) . . ?
C82 P8 P4 104.17(9) . . ?
C82 P8 P5 104.58(9) . . ?
P4 P8 P5 60.82(4) . . ?
P8 P5 P6 99.67(4) . . ?
P8 P5 P4 59.47(3) . . ?
P6 P5 P4 105.10(4) . . ?
P8 P4 P3 100.23(4) . . ?
P8 P4 P5 59.71(4) . . ?
P3 P4 P5 104.85(4) . . ?
C10 O1 Nb1 152.81(17) . . ?
C30 O2 Nb1 148.07(17) . . ?
C50 O3 Nb1 156.00(17) . . ?
C21 C22 C23 109.8(2) . . ?
C71 C70 C75 118.0(3) . . ?
C71 C70 C82 123.0(3) . . ?
C75 C70 C82 119.0(3) . . ?
C28 C27 C26 110.0(2) . . ?
C61 C62 C63 109.7(2) . . ?
C20 C21 C22 109.4(2) . . ?
C20 C21 C29 108.5(2) . . ?
C22 C21 C29 108.8(2) . . ?
C80 C79 C78 119.4(3) . . ?
C60 C65 C66 108.5(2) . . ?
C60 C65 C64 108.5(2) . . ?
C66 C65 C64 108.9(2) . . ?
C15 C14 C13 118.0(3) . . ?
C15 C14 C18 121.3(3) . . ?
C13 C14 C18 120.6(3) . . ?
C12 C11 C16 119.7(2) . . ?
C12 C11 C10 120.5(2) . . ?
C16 C11 C10 119.6(2) . . ?
C50 C60 C61 125.3(2) . . ?
C50 C60 C65 122.0(2) . . ?
C61 C60 C65 112.8(2) . . ?
C36 C31 C32 119.8(3) . . ?
C36 C31 C30 122.2(3) . . ?
C32 C31 C30 118.0(2) . . ?
C27 C28 C29 109.1(2) . . ?
C27 C28 C24 109.5(2) . . ?
C29 C28 C24 109.4(2) . . ?
C81 C76 C77 117.7(3) . . ?
C81 C76 C82 122.5(3) . . ?
C77 C76 C82 119.7(3) . . ?
C35 C36 C31 118.7(3) . . ?
C35 C36 C39 119.3(3) . . ?
C31 C36 C39 122.0(3) . . ?
C15 C16 C11 118.9(3) . . ?
C15 C16 C19 119.8(3) . . ?
C11 C16 C19 121.3(3) . . ?
C60 C61 C62 108.8(2) . . ?
C60 C61 C69 108.2(2) . . ?
C62 C61 C69 109.5(2) . . ?
C79 C78 C77 120.2(3) . . ?
C78 C77 C76 121.2(3) . . ?
C13 C12 C11 118.9(3) . . ?
C13 C12 C17 120.2(3) . . ?
C11 C12 C17 120.9(2) . . ?
C47 C49 C43 109.8(2) . . ?
C35 C34 C33 118.4(3) . . ?
C35 C34 C38 121.3(3) . . ?
C33 C34 C38 120.3(3) . . ?
C60 C50 O3 120.3(2) . . ?
C60 C50 C51 127.7(2) . . ?
O3 C50 C51 112.0(2) . . ?
C70 C71 C72 121.1(3) . . ?
C74 C75 C70 121.0(3) . . ?
C67 C66 C65 109.4(2) . . ?
C33 C32 C31 119.4(3) . . ?
C33 C32 C37 119.6(3) . . ?
C31 C32 C37 120.9(3) . . ?
C76 C82 C70 109.9(2) . . ?
C76 C82 P7 111.23(19) . . ?
C70 C82 P7 107.61(18) . . ?
C76 C82 P8 106.66(18) . . ?
C70 C82 P8 110.05(19) . . ?
P7 C82 P8 111.45(14) . . ?
C63 C64 C65 109.8(2) . . ?
C10 C20 C26 125.2(2) . . ?
C10 C20 C21 122.6(2) . . ?
C26 C20 C21 112.1(2) . . ?
C23 C24 C28 109.6(2) . . ?
C64 C63 C68 109.8(3) . . ?
C64 C63 C62 109.2(2) . . ?
C68 C63 C62 109.4(3) . . ?
C43 C44 C45 109.4(2) . . ?
C43 C42 C41 110.3(2) . . ?
C67 C69 C61 109.6(2) . . ?
C28 C29 C21 109.9(2) . . ?
C56 C51 C52 120.4(3) . . ?
C56 C51 C50 119.2(3) . . ?
C52 C51 C50 120.4(3) . . ?
C55 C56 C51 118.6(3) . . ?
C55 C56 C59 119.7(3) . . ?
C51 C56 C59 121.7(3) . . ?
C53 C52 C51 118.8(3) . . ?
C53 C52 C57 119.8(3) . . ?
C51 C52 C57 121.5(3) . . ?
C40 C41 C48 109.4(2) . . ?
C40 C41 C42 107.1(2) . . ?
C48 C41 C42 109.0(2) . . ?
C79 C80 C81 120.6(3) . . ?
C40 C30 O2 121.3(2) . . ?
C40 C30 C31 125.9(2) . . ?
O2 C30 C31 112.5(2) . . ?
C14 C15 C16 122.4(3) . . ?
C80 C81 C76 121.0(3) . . ?
C20 C10 O1 119.1(2) . . ?
C20 C10 C11 129.8(2) . . ?
O1 C10 C11 111.1(2) . . ?
C14 C13 C12 121.9(3) . . ?
C30 C40 C45 123.2(2) . . ?
C30 C40 C41 124.5(2) . . ?
C45 C40 C41 112.2(2) . . ?
C49 C43 C44 109.6(2) . . ?
C49 C43 C42 109.1(3) . . ?
C44 C43 C42 109.4(2) . . ?
C40 C45 C46 109.6(2) . . ?
C40 C45 C44 108.5(2) . . ?
C46 C45 C44 108.5(2) . . ?
C73 C72 C71 120.0(3) . . ?
C34 C35 C36 122.2(3) . . ?
C25 C23 C24 109.6(2) . . ?
C25 C23 C22 109.0(2) . . ?
C24 C23 C22 109.3(2) . . ?
C34 C33 C32 121.5(3) . . ?
C23 C25 C26 110.2(2) . . ?
C47 C46 C45 110.1(2) . . ?
C72 C73 C74 119.7(3) . . ?
C48 C47 C46 109.0(2) . . ?
C48 C47 C49 110.1(3) . . ?
C46 C47 C49 109.2(3) . . ?
C20 C26 C27 108.8(2) . . ?
C20 C26 C25 108.1(2) . . ?
C27 C26 C25 109.2(2) . . ?
C54 C53 C52 122.2(3) . . ?
C69 C67 C68 110.0(2) . . ?
C69 C67 C66 109.7(2) . . ?
C68 C67 C66 109.2(2) . . ?
C54 C55 C56 121.8(3) . . ?
C47 C48 C41 110.1(3) . . ?
C67 C68 C63 109.5(2) . . ?
C53 C54 C55 118.3(3) . . ?
C53 C54 C58 121.4(3) . . ?
C55 C54 C58 120.3(4) . . ?
C73 C74 C75 120.2(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Nb1 O1 1.8504(18) . ?
Nb1 O3 1.8625(18) . ?
Nb1 O2 1.9026(18) . ?
Nb1 P2 2.5404(8) . ?
Nb1 P1 2.5685(8) . ?
P2 P3 2.1934(10) . ?
P2 P1 2.2007(10) . ?
P6 P7 2.1800(10) . ?
P6 P1 2.2031(10) . ?
P6 P5 2.2062(10) . ?
P7 C82 1.887(3) . ?
P7 P3 2.1883(10) . ?
P3 P4 2.2099(11) . ?
P8 C82 1.923(3) . ?
P8 P4 2.1995(11) . ?
P8 P5 2.2050(11) . ?
P5 P4 2.2296(11) . ?
O1 C10 1.397(3) . ?
O2 C30 1.388(3) . ?
O3 C50 1.400(3) . ?
C22 C21 1.530(4) . ?
C22 C23 1.539(4) . ?
C70 C71 1.391(4) . ?
C70 C75 1.393(4) . ?
C70 C82 1.547(4) . ?
C27 C28 1.530(4) . ?
C27 C26 1.535(4) . ?
C62 C61 1.536(4) . ?
C62 C63 1.541(4) . ?
C21 C20 1.512(4) . ?
C21 C29 1.544(4) . ?
C79 C80 1.377(4) . ?
C79 C78 1.387(4) . ?
C65 C60 1.516(4) . ?
C65 C66 1.542(4) . ?
C65 C64 1.547(4) . ?
C14 C15 1.383(4) . ?
C14 C13 1.387(4) . ?
C14 C18 1.516(4) . ?
C11 C12 1.406(4) . ?
C11 C16 1.410(4) . ?
C11 C10 1.495(4) . ?
C60 C50 1.328(4) . ?
C60 C61 1.507(4) . ?
C31 C36 1.402(4) . ?
C31 C32 1.406(4) . ?
C31 C30 1.496(4) . ?
C28 C29 1.532(4) . ?
C28 C24 1.540(4) . ?
C76 C81 1.396(4) . ?
C76 C77 1.398(4) . ?
C76 C82 1.535(4) . ?
C36 C35 1.396(4) . ?
C36 C39 1.506(4) . ?
C16 C15 1.387(4) . ?
C16 C19 1.515(4) . ?
C61 C69 1.542(4) . ?
C78 C77 1.391(4) . ?
C12 C13 1.398(4) . ?
C12 C17 1.498(4) . ?
C49 C47 1.529(5) . ?
C49 C43 1.532(4) . ?
C34 C35 1.380(4) . ?
C34 C33 1.388(4) . ?
C34 C38 1.510(4) . ?
C50 C51 1.487(4) . ?
C71 C72 1.391(4) . ?
C75 C74 1.385(4) . ?
C66 C67 1.539(4) . ?
C32 C33 1.391(4) . ?
C32 C37 1.512(4) . ?
C64 C63 1.525(4) . ?
C20 C10 1.334(4) . ?
C20 C26 1.511(4) . ?
C24 C23 1.530(4) . ?
C63 C68 1.535(4) . ?
C44 C43 1.534(4) . ?
C44 C45 1.543(4) . ?
C42 C43 1.536(4) . ?
C42 C41 1.544(4) . ?
C69 C67 1.531(4) . ?
C51 C56 1.398(4) . ?
C51 C52 1.401(4) . ?
C56 C55 1.396(4) . ?
C56 C59 1.500(4) . ?
C52 C53 1.393(4) . ?
C52 C57 1.508(4) . ?
C41 C40 1.519(4) . ?
C41 C48 1.540(4) . ?
C80 C81 1.392(4) . ?
C30 C40 1.329(4) . ?
C40 C45 1.512(4) . ?
C45 C46 1.542(4) . ?
C72 C73 1.377(4) . ?
C23 C25 1.529(4) . ?
C25 C26 1.541(4) . ?
C46 C47 1.528(4) . ?
C73 C74 1.384(4) . ?
C47 C48 1.526(4) . ?
C53 C54 1.373(5) . ?
C67 C68 1.532(4) . ?
C55 C54 1.392(5) . ?
C54 C58 1.515(4) . ?
