#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:34:11 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179067 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/29/4302949.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_4302949
loop_
_publ_author_name
'Patrick Achord'
'Etsuko Fujita'
'James T. Muckerman'
'Brian Scott'
'George C. Fortman'
'Manuel Temprado'
'Xiaochen Cai'
'Burjor Captain'
'Derek Isrow'
'John J. Weir'
'James Eric McDonough'
'Carl D. Hoff'
_publ_section_title
;
Experimental and Computational Studies of Binding of Dinitrogen, Nitriles,
Azides, Diazoalkanes, Pyridine, and Pyrazines to M(PR3)2(CO)3 (M = Mo, W; R
= Me,iPr).
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7891
_journal_page_last               7904
_journal_paper_doi               10.1021/ic900764e
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C28 H45 F2 N O3 P2 W'
_chemical_formula_weight         727.44
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.2900(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   25.0970(9)
_cell_length_b                   10.3565(4)
_cell_length_c                   25.5892(9)
_cell_measurement_reflns_used    9986
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.30
_cell_measurement_theta_min      2.18
_cell_volume                     6622.7(4)
_computing_cell_refinement       'SAINT+  V7.46A (Bruker, 2007)'
_computing_data_collection       'APEX2 v2.2-0 (Bruker, 2007)'
_computing_data_reduction        'SAINT+  V7.46A (Bruker, 2007)'
_computing_molecular_graphics    'XSHELL v4.02 (Bruker, 2000)'
_computing_publication_material  'XCIF v6.12 (Bruker, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX2 CCD diffractometer'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_av_sigmaI/netI    0.0321
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            52229
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.09
_exptl_absorpt_coefficient_mu    3.623
_exptl_absorpt_correction_T_max  0.9311
_exptl_absorpt_correction_T_min  0.4303
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS 2007/4 Bruker)'
_exptl_crystal_colour            Purple
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Bar
_exptl_crystal_F_000             2928
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.360
_refine_diff_density_min         -0.698
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     667
_refine_ls_number_reflns         11674
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0621
_refine_ls_R_factor_gt           0.0418
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0588P)²+9.5717P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1036
_refine_ls_wR_factor_ref         0.1161
_reflns_number_gt                8747
_reflns_number_total             11674
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic900764e_si_002_7.cif
_cod_data_source_block           WkF2BN
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' 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               4302949
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 0.875780(12) 0.67508(3) 0.859266(11) 0.06661(11) Uani 1 1 d . . .
W2 W 0.104162(10) 0.15567(2) 0.643381(9) 0.05009(9) Uani 1 1 d . . .
P1 P 0.95083(10) 0.8326(2) 0.85565(12) 0.0988(8) Uani 1 1 d . . .
P2 P 0.80514(8) 0.5105(2) 0.87081(8) 0.0800(6) Uani 1 1 d . . .
P3 P 0.18603(8) 0.0178(2) 0.64757(8) 0.0764(5) Uani 1 1 d . . .
P4 P 0.02599(8) 0.30526(18) 0.62757(7) 0.0649(5) Uani 1 1 d . . .
O11 O 0.9637(3) 0.4598(7) 0.8587(4) 0.148(3) Uani 1 1 d . . .
O12 O 0.7969(4) 0.9087(9) 0.8350(4) 0.192(4) Uani 1 1 d . . .
O13 O 0.8598(4) 0.6220(10) 0.7396(3) 0.190(4) Uani 1 1 d . . .
O21 O 0.1674(3) 0.3549(7) 0.7173(3) 0.134(3) Uani 1 1 d . . .
O22 O 0.0361(3) -0.0904(6) 0.6097(3) 0.125(2) Uani 1 1 d . . .
O23 O 0.0689(2) 0.0664(6) 0.7509(2) 0.1012(18) Uani 1 1 d . . .
F1 F 0.8243(4) 0.9213(8) 1.0271(4) 0.188(4) Uani 1 1 d . . .
F2 F 0.9329(4) 0.5659(10) 1.0578(3) 0.213(4) Uani 1 1 d . . .
F3 F 0.2019(3) 0.4685(7) 0.5238(3) 0.173(3) Uani 1 1 d . . .
F4 F 0.0935(3) 0.1651(8) 0.4336(2) 0.149(3) Uani 1 1 d . . .
N1 N 0.8784(2) 0.7057(6) 0.9418(2) 0.0757(16) Uani 1 1 d . . .
N2 N 0.1239(2) 0.2220(6) 0.5683(2) 0.0621(13) Uani 1 1 d . . .
C11 C 0.9305(3) 0.5381(9) 0.8616(3) 0.090(2) Uani 1 1 d . . .
C12 C 0.8247(4) 0.8231(10) 0.8459(5) 0.118(3) Uani 1 1 d . . .
C13 C 0.8668(4) 0.6453(10) 0.7845(3) 0.117(4) Uani 1 1 d . . .
C21 C 0.1454(3) 0.2879(8) 0.6871(3) 0.079(2) Uani 1 1 d . . .
C22 C 0.0611(3) 0.0020(7) 0.6176(3) 0.0740(19) Uani 1 1 d . . .
C23 C 0.0825(3) 0.0998(7) 0.7105(3) 0.0683(17) Uani 1 1 d . . .
C31 C 1.0144(5) 0.7762(15) 0.8897(8) 0.172(6) Uani 1 1 d . . .
H31 H 1.0209 0.6945 0.8721 0.207 Uiso 1 1 calc R . .
C32 C 1.0119(6) 0.7356(18) 0.9475(7) 0.199(7) Uani 1 1 d . . .
H32A H 1.0443 0.6913 0.9597 0.299 Uiso 1 1 calc R . .
H32B H 0.9819 0.6792 0.9501 0.299 Uiso 1 1 calc R . .
H32C H 1.0080 0.8110 0.9686 0.299 Uiso 1 1 calc R . .
C33 C 1.0659(5) 0.8486(15) 0.8870(9) 0.259(11) Uani 1 1 d . . .
H33A H 1.0597 0.9392 0.8913 0.388 Uiso 1 1 calc R . .
H33B H 1.0792 0.8338 0.8535 0.388 Uiso 1 1 calc R . .
H33C H 1.0918 0.8190 0.9144 0.388 Uiso 1 1 calc R . .
C34 C 0.9387(6) 0.9979(11) 0.8793(6) 0.154(5) Uani 1 1 d . . .
H34 H 0.9079 1.0265 0.8557 0.184 Uiso 1 1 calc R . .
C35 C 0.9189(8) 1.0066(11) 0.9307(6) 0.234(9) Uani 1 1 d . . .
H35A H 0.9486 1.0095 0.9572 0.351 Uiso 1 1 calc R . .
H35B H 0.8972 0.9324 0.9364 0.351 Uiso 1 1 calc R . .
H35C H 0.8978 1.0835 0.9327 0.351 Uiso 1 1 calc R . .
C36 C 0.9801(6) 1.1020(12) 0.8723(7) 0.217(8) Uani 1 1 d . . .
H36A H 0.9628 1.1845 0.8685 0.325 Uiso 1 1 calc R . .
H36B H 0.9980 1.0840 0.8415 0.325 Uiso 1 1 calc R . .
H36C H 1.0059 1.1034 0.9025 0.325 Uiso 1 1 calc R . .
C37 C 0.9689(6) 0.8666(15) 0.7869(6) 0.163(6) Uani 1 1 d . . .
H37 H 0.9976 0.9309 0.7904 0.195 Uiso 1 1 calc R . .
C38 C 0.9928(7) 0.7462(17) 0.7636(7) 0.249(11) Uani 1 1 d . . .
H38A H 0.9646 0.6943 0.7467 0.373 Uiso 1 1 calc R . .
H38B H 1.0119 0.6972 0.7912 0.373 Uiso 1 1 calc R . .
H38C H 1.0169 0.7715 0.7385 0.373 Uiso 1 1 calc R . .
C39 C 0.9223(8) 0.9308(18) 0.7560(6) 0.237(10) Uani 1 1 d . . .
H39A H 0.9287 0.9337 0.7196 0.356 Uiso 1 1 calc R . .
H39B H 0.9183 1.0171 0.7687 0.356 Uiso 1 1 calc R . .
H39C H 0.8903 0.8826 0.7599 0.356 Uiso 1 1 calc R . .
C40 C 0.8142(6) 0.4229(14) 0.9350(5) 0.166(6) Uani 1 1 d . . .
H40 H 0.8098 0.4938 0.9596 0.199 Uiso 1 1 calc R . .
C41 C 0.7706(7) 0.3339(16) 0.9483(6) 0.260(11) Uani 1 1 d . . .
H41A H 0.7723 0.2554 0.9286 0.389 Uiso 1 1 calc R . .
H41B H 0.7365 0.3745 0.9398 0.389 Uiso 1 1 calc R . .
H41C H 0.7749 0.3145 0.9851 0.389 Uiso 1 1 calc R . .
C42 C 0.8676(6) 0.3790(13) 0.9528(5) 0.167(5) Uani 1 1 d . . .
H42A H 0.8678 0.3443 0.9876 0.251 Uiso 1 1 calc R . .
H42B H 0.8921 0.4504 0.9531 0.251 Uiso 1 1 calc R . .
H42C H 0.8784 0.3133 0.9295 0.251 Uiso 1 1 calc R . .
C43 C 0.7355(4) 0.5710(17) 0.8717(7) 0.172(6) Uani 1 1 d . . .
H43 H 0.7132 0.4978 0.8806 0.206 Uiso 1 1 calc R . .
C44 C 0.7329(6) 0.6744(16) 0.9160(9) 0.249(11) Uani 1 1 d . . .
H44A H 0.7539 0.7482 0.9081 0.374 Uiso 1 1 calc R . .
H44B H 0.7469 0.6382 0.9490 0.374 Uiso 1 1 calc R . .
H44C H 0.6965 0.7004 0.9180 0.374 Uiso 1 1 calc R . .
C45 C 0.7167(7) 0.612(3) 0.8123(9) 0.341(17) Uani 1 1 d . . .
H45A H 0.6827 0.5727 0.8016 0.512 Uiso 1 1 calc R . .
H45B H 0.7427 0.5825 0.7897 0.512 Uiso 1 1 calc R . .
H45C H 0.7136 0.7038 0.8100 0.512 Uiso 1 1 calc R . .
C46 C 0.7946(6) 0.3888(16) 0.8159(6) 0.181(6) Uani 1 1 d . . .
H46 H 0.7867 0.4390 0.7837 0.218 Uiso 1 1 calc R . .
C47 C 0.8426(7) 0.3161(16) 0.8088(9) 0.270(13) Uani 1 1 d . . .
H47A H 0.8567 0.2806 0.8418 0.404 Uiso 1 1 calc R . .
H47B H 0.8687 0.3721 0.7955 0.404 Uiso 1 1 calc R . .
H47C H 0.8341 0.2474 0.7842 0.404 Uiso 1 1 calc R . .
C48 C 0.7499(9) 0.297(2) 0.8179(8) 0.350(17) Uani 1 1 d . . .
H48A H 0.7373 0.2707 0.7829 0.525 Uiso 1 1 calc R . .
H48B H 0.7213 0.3370 0.8342 0.525 Uiso 1 1 calc R . .
H48C H 0.7620 0.2219 0.8379 0.525 Uiso 1 1 calc R . .
C49 C 0.8779(3) 0.7229(8) 0.9859(3) 0.086(2) Uani 1 1 d . . .
C50 C 0.8786(4) 0.7416(11) 1.0419(3) 0.100(3) Uani 1 1 d . . .
C51 C 0.8530(6) 0.8397(16) 1.0609(6) 0.148(6) Uani 1 1 d . . .
C52 C 0.8491(7) 0.874(2) 1.1144(7) 0.177(8) Uani 1 1 d . . .
H52 H 0.8299 0.9421 1.1267 0.213 Uiso 1 1 calc R . .
C53 C 0.8792(8) 0.785(2) 1.1442(7) 0.192(11) Uani 1 1 d . . .
H53 H 0.8802 0.7994 1.1802 0.231 Uiso 1 1 calc R . .
C54 C 0.9079(7) 0.6815(19) 1.1306(5) 0.184(7) Uani 1 1 d . . .
H54 H 0.9261 0.6277 1.1552 0.220 Uiso 1 1 calc R . .
C55 C 0.9077(5) 0.6618(13) 1.0768(4) 0.119(4) Uani 1 1 d . . .
C56 C 0.2490(5) 0.1042(18) 0.6434(10) 0.263(12) Uani 1 1 d . . .
H56 H 0.2487 0.1412 0.6786 0.316 Uiso 1 1 calc R . .
C57 C 0.2516(4) 0.2259(15) 0.6192(6) 0.168(6) Uani 1 1 d . . .
H57A H 0.2826 0.2714 0.6342 0.252 Uiso 1 1 calc R . .
H57B H 0.2200 0.2745 0.6248 0.252 Uiso 1 1 calc R . .
H57C H 0.2539 0.2147 0.5823 0.252 Uiso 1 1 calc R . .
C58 C 0.3021(4) 0.0369(15) 0.6565(7) 0.231(9) Uani 1 1 d . . .
H58A H 0.3201 0.0275 0.6252 0.347 Uiso 1 1 calc R . .
H58B H 0.2960 -0.0468 0.6709 0.347 Uiso 1 1 calc R . .
H58C H 0.3238 0.0873 0.6817 0.347 Uiso 1 1 calc R . .
C59 C 0.1856(7) -0.1067(17) 0.5970(6) 0.262(12) Uani 1 1 d . . .
H59 H 0.1571 -0.1564 0.6114 0.314 Uiso 1 1 calc R . .
C60 C 0.1582(5) -0.0956(13) 0.5484(4) 0.154(5) Uani 1 1 d . . .
H60A H 0.1791 -0.0464 0.5258 0.231 Uiso 1 1 calc R . .
H60B H 0.1248 -0.0525 0.5515 0.231 Uiso 1 1 calc R . .
H60C H 0.1515 -0.1800 0.5337 0.231 Uiso 1 1 calc R . .
C61 C 0.2270(6) -0.2194(15) 0.6046(7) 0.242(10) Uani 1 1 d . . .
H61A H 0.2146 -0.2916 0.5833 0.363 Uiso 1 1 calc R . .
H61B H 0.2309 -0.2450 0.6408 0.363 Uiso 1 1 calc R . .
H61C H 0.2609 -0.1911 0.5944 0.363 Uiso 1 1 calc R . .
C62 C 0.2010(4) -0.0772(12) 0.7097(4) 0.126(4) Uani 1 1 d . . .
H62 H 0.2345 -0.1243 0.7066 0.151 Uiso 1 1 calc R . .
C63 C 0.2106(5) 0.0155(14) 0.7569(4) 0.187(7) Uani 1 1 d . . .
H63A H 0.1804 0.0720 0.7579 0.280 Uiso 1 1 calc R . .
H63B H 0.2423 0.0657 0.7534 0.280 Uiso 1 1 calc R . .
H63C H 0.2152 -0.0337 0.7888 0.280 Uiso 1 1 calc R . .
C64 C 0.1577(7) -0.1763(13) 0.7157(7) 0.202(8) Uani 1 1 d . . .
H64A H 0.1672 -0.2280 0.7463 0.302 Uiso 1 1 calc R . .
H64B H 0.1539 -0.2307 0.6852 0.302 Uiso 1 1 calc R . .
H64C H 0.1244 -0.1330 0.7195 0.302 Uiso 1 1 calc R . .
C65 C 0.0432(5) 0.4729(12) 0.6137(9) 0.239(11) Uani 1 1 d . . .
H65 H 0.0380 0.4566 0.5759 0.287 Uiso 1 1 calc R . .
C66 C 0.0905(5) 0.5200(10) 0.6092(6) 0.157(5) Uani 1 1 d . . .
H66A H 0.0925 0.5503 0.5740 0.235 Uiso 1 1 calc R . .
H66B H 0.1169 0.4539 0.6170 0.235 Uiso 1 1 calc R . .
H66C H 0.0971 0.5904 0.6333 0.235 Uiso 1 1 calc R . .
C67 C 0.0001(6) 0.5758(14) 0.6091(8) 0.263(11) Uani 1 1 d . . .
H67A H -0.0164 0.5810 0.6414 0.394 Uiso 1 1 calc R . .
H67B H -0.0264 0.5539 0.5811 0.394 Uiso 1 1 calc R . .
H67C H 0.0158 0.6576 0.6019 0.394 Uiso 1 1 calc R . .
C68 C -0.0248(7) 0.251(2) 0.5763(8) 0.339(18) Uani 1 1 d . . .
H68 H -0.0414 0.1787 0.5935 0.407 Uiso 1 1 calc R . .
C69 C -0.0098(4) 0.1922(12) 0.5300(4) 0.133(4) Uani 1 1 d . . .
H69A H -0.0376 0.1345 0.5163 0.199 Uiso 1 1 calc R . .
H69B H 0.0228 0.1446 0.5379 0.199 Uiso 1 1 calc R . .
H69C H -0.0044 0.2576 0.5045 0.199 Uiso 1 1 calc R . .
C70 C -0.0721(9) 0.336(2) 0.5607(10) 0.356(18) Uani 1 1 d . . .
H70A H -0.0610 0.4076 0.5405 0.534 Uiso 1 1 calc R . .
H70B H -0.0866 0.3679 0.5917 0.534 Uiso 1 1 calc R . .
H70C H -0.0990 0.2875 0.5401 0.534 Uiso 1 1 calc R . .
C71 C -0.0152(6) 0.3300(14) 0.6857(7) 0.176(6) Uani 1 1 d . . .
H71 H -0.0412 0.3967 0.6735 0.211 Uiso 1 1 calc R . .
C72 C 0.0241(9) 0.402(2) 0.7284(6) 0.278(13) Uani 1 1 d . . .
H72A H 0.0378 0.3414 0.7547 0.417 Uiso 1 1 calc R . .
H72B H 0.0051 0.4693 0.7446 0.417 Uiso 1 1 calc R . .
H72C H 0.0534 0.4389 0.7118 0.417 Uiso 1 1 calc R . .
C73 C -0.0490(8) 0.192(3) 0.6747(19) 0.76(5) Uani 1 1 d . . .
H73A H -0.0702 0.1963 0.6415 1.146 Uiso 1 1 calc R . .
H73B H -0.0721 0.1778 0.7021 1.146 Uiso 1 1 calc R . .
H73C H -0.0242 0.1211 0.6742 1.146 Uiso 1 1 calc R . .
C74 C 0.1337(3) 0.2614(7) 0.5283(3) 0.0713(18) Uani 1 1 d . . .
C75 C 0.1464(3) 0.3157(9) 0.4794(3) 0.082(2) Uani 1 1 d . . .
C76 C 0.1801(4) 0.4237(10) 0.4780(4) 0.103(3) Uani 1 1 d . . .
C77 C 0.1950(6) 0.4733(12) 0.4327(6) 0.154(5) Uani 1 1 d . . .
H77 H 0.2202 0.5392 0.4327 0.184 Uiso 1 1 calc R . .
C78 C 0.1714(6) 0.4227(16) 0.3868(6) 0.150(6) Uani 1 1 d . . .
H78 H 0.1790 0.4612 0.3555 0.179 Uiso 1 1 calc R . .
C79 C 0.1375(5) 0.3191(15) 0.3841(4) 0.136(5) Uani 1 1 d . . .
H79 H 0.1228 0.2857 0.3522 0.164 Uiso 1 1 calc R . .
C80 C 0.1261(4) 0.2658(13) 0.4326(4) 0.108(3) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
W W -0.8490 6.8722 '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
C13 W1 C11 86.2(4) . . ?
C13 W1 C12 86.5(5) . . ?
C11 W1 C12 170.7(4) . . ?
C13 W1 N1 175.0(4) . . ?
C11 W1 N1 96.8(3) . . ?
C12 W1 N1 90.9(4) . . ?
C13 W1 P2 89.4(3) . . ?
C11 W1 P2 90.3(2) . . ?
C12 W1 P2 95.3(3) . . ?
N1 W1 P2 86.65(18) . . ?
C13 W1 P1 95.0(3) . . ?
C11 W1 P1 86.9(2) . . ?
C12 W1 P1 88.1(3) . . ?
N1 W1 P1 89.15(18) . . ?
P2 W1 P1 174.64(9) . . ?
C23 W2 C21 83.2(3) . . ?
C23 W2 C22 82.4(3) . . ?
C21 W2 C22 165.1(3) . . ?
C23 W2 N2 176.9(2) . . ?
C21 W2 N2 97.6(3) . . ?
C22 W2 N2 97.0(3) . . ?
C23 W2 P3 95.1(2) . . ?
C21 W2 P3 89.2(2) . . ?
C22 W2 P3 88.7(2) . . ?
N2 W2 P3 87.98(15) . . ?
C23 W2 P4 92.7(2) . . ?
C21 W2 P4 91.4(2) . . ?
C22 W2 P4 92.7(2) . . ?
N2 W2 P4 84.19(15) . . ?
P3 W2 P4 172.16(7) . . ?
C31 P1 C34 107.5(7) . . ?
C31 P1 C37 103.2(8) . . ?
C34 P1 C37 101.1(7) . . ?
C31 P1 W1 113.5(5) . . ?
C34 P1 W1 116.4(4) . . ?
C37 P1 W1 113.7(4) . . ?
C43 P2 C40 100.9(7) . . ?
C43 P2 C46 99.6(8) . . ?
C40 P2 C46 109.0(8) . . ?
C43 P2 W1 116.8(5) . . ?
C40 P2 W1 113.9(4) . . ?
C46 P2 W1 114.9(4) . . ?
C59 P3 C56 104.6(11) . . ?
C59 P3 C62 102.5(7) . . ?
C56 P3 C62 101.5(8) . . ?
C59 P3 W2 115.0(4) . . ?
C56 P3 W2 115.5(5) . . ?
C62 P3 W2 115.9(3) . . ?
C65 P4 C68 108.3(11) . . ?
C65 P4 C71 100.3(8) . . ?
C68 P4 C71 102.0(10) . . ?
C65 P4 W2 115.0(4) . . ?
C68 P4 W2 114.1(4) . . ?
C71 P4 W2 115.5(4) . . ?
C49 N1 W1 177.6(7) . . ?
C74 N2 W2 177.8(6) . . ?
O11 C11 W1 174.2(9) . . ?
O12 C12 W1 175.3(11) . . ?
O13 C13 W1 176.7(9) . . ?
O21 C21 W2 171.6(8) . . ?
O22 C22 W2 171.0(7) . . ?
O23 C23 W2 179.4(7) . . ?
C33 C31 C32 106.9(15) . . ?
C33 C31 P1 122.1(13) . . ?
C32 C31 P1 115.5(10) . . ?
C35 C34 C36 110.9(12) . . ?
C35 C34 P1 115.7(9) . . ?
C36 C34 P1 118.9(9) . . ?
C39 C37 C38 118.1(16) . . ?
C39 C37 P1 109.3(11) . . ?
C38 C37 P1 110.3(11) . . ?
C42 C40 C41 114.3(12) . . ?
C42 C40 P2 117.4(10) . . ?
C41 C40 P2 117.9(10) . . ?
C44 C43 C45 118.6(17) . . ?
C44 C43 P2 109.9(10) . . ?
C45 C43 P2 105.6(12) . . ?
C47 C46 C48 108.2(17) . . ?
C47 C46 P2 112.4(11) . . ?
C48 C46 P2 117.5(12) . . ?
N1 C49 C50 178.2(11) . . ?
C51 C50 C55 118.1(11) . . ?
C51 C50 C49 120.5(12) . . ?
C55 C50 C49 121.3(10) . . ?
C50 C51 F1 119.3(13) . . ?
C50 C51 C52 128.5(18) . . ?
F1 C51 C52 112.2(15) . . ?
C53 C52 C51 107(2) . . ?
C54 C53 C52 131(2) . . ?
C53 C54 C55 114.7(17) . . ?
F2 C55 C50 117.8(9) . . ?
F2 C55 C54 121.7(14) . . ?
C50 C55 C54 120.4(13) . . ?
C57 C56 C58 115.8(11) . . ?
C57 C56 P3 122.6(10) . . ?
C58 C56 P3 120.6(12) . . ?
C60 C59 C61 116.6(10) . . ?
C60 C59 P3 123.6(10) . . ?
C61 C59 P3 118.7(9) . . ?
C64 C62 C63 113.8(12) . . ?
C64 C62 P3 110.6(9) . . ?
C63 C62 P3 110.0(8) . . ?
C66 C65 C67 112.4(11) . . ?
C66 C65 P4 127.4(9) . . ?
C67 C65 P4 120.2(10) . . ?
C69 C68 C70 107.2(16) . . ?
C69 C68 P4 120.7(13) . . ?
C70 C68 P4 119.2(12) . . ?
C72 C71 C73 142.1(18) . . ?
C72 C71 P4 104.6(10) . . ?
C73 C71 P4 93.3(15) . . ?
N2 C74 C75 177.5(9) . . ?
C80 C75 C76 117.2(9) . . ?
C80 C75 C74 121.5(9) . . ?
C76 C75 C74 121.3(8) . . ?
F3 C76 C77 120.0(12) . . ?
F3 C76 C75 117.0(8) . . ?
C77 C76 C75 122.7(12) . . ?
C76 C77 C78 117.2(14) . . ?
C77 C78 C79 124.3(13) . . ?
C78 C79 C80 115.8(13) . . ?
F4 C80 C75 117.7(9) . . ?
F4 C80 C79 119.9(11) . . ?
C75 C80 C79 122.4(13) . . ?
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
W1 C13 1.932(9) . ?
W1 C11 1.972(10) . ?
W1 C12 2.008(10) . ?
W1 N1 2.130(6) . ?
W1 P2 2.496(2) . ?
W1 P1 2.500(2) . ?
W2 C23 1.937(7) . ?
W2 C21 1.996(8) . ?
W2 C22 2.001(7) . ?
W2 N2 2.140(5) . ?
W2 P3 2.4962(19) . ?
W2 P4 2.5032(18) . ?
P1 C31 1.841(15) . ?
P1 C34 1.850(11) . ?
P1 C37 1.890(14) . ?
P2 C43 1.859(13) . ?
P2 C40 1.872(11) . ?
P2 C46 1.888(13) . ?
P3 C59 1.826(11) . ?
P3 C56 1.828(13) . ?
P3 C62 1.878(10) . ?
P4 C65 1.831(12) . ?
P4 C68 1.833(13) . ?
P4 C71 1.906(13) . ?
O11 C11 1.169(10) . ?
O12 C12 1.146(11) . ?
O13 C13 1.170(10) . ?
O21 C21 1.143(8) . ?
O22 C22 1.152(8) . ?
O23 C23 1.169(7) . ?
F1 C51 1.366(18) . ?
F2 C55 1.295(13) . ?
F3 C76 1.332(11) . ?
F4 C80 1.327(13) . ?
N1 C49 1.145(9) . ?
N2 C74 1.149(8) . ?
C31 C33 1.502(16) . ?
C31 C32 1.544(19) . ?
C34 C35 1.453(16) . ?
C34 C36 1.520(15) . ?
C37 C39 1.50(2) . ?
C37 C38 1.528(19) . ?
C40 C42 1.450(16) . ?
C40 C41 1.494(16) . ?
C43 C44 1.56(2) . ?
C43 C45 1.61(2) . ?
C46 C47 1.45(2) . ?
C46 C48 1.478(17) . ?
C49 C50 1.443(11) . ?
C50 C51 1.319(16) . ?
C50 C55 1.377(15) . ?
C51 C52 1.42(2) . ?
C52 C53 1.37(3) . ?
C53 C54 1.36(2) . ?
C54 C55 1.391(16) . ?
C56 C57 1.407(18) . ?
C56 C58 1.513(16) . ?
C59 C60 1.372(15) . ?
C59 C61 1.562(16) . ?
C62 C64 1.514(17) . ?
C62 C63 1.545(15) . ?
C65 C66 1.299(15) . ?
C65 C67 1.515(15) . ?
C68 C69 1.412(18) . ?
C68 C70 1.50(2) . ?
C71 C72 1.59(2) . ?
C71 C73 1.68(4) . ?
C74 C75 1.435(10) . ?
C75 C80 1.359(13) . ?
C75 C76 1.404(13) . ?
C76 C77 1.352(13) . ?
C77 C78 1.368(18) . ?
C78 C79 1.368(18) . ?
C79 C80 1.413(14) . ?
