#------------------------------------------------------------------------------
#$Date: 2023-12-08 16:16:31 +0200 (Fri, 08 Dec 2023) $
#$Revision: 288183 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/32/06/4320696.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_4320696
loop_
_publ_author_name
'Shaowu Du'
'Jason A. Kautz'
'Thomas D. McGrath'
'F. Gordon A. Stone'
_publ_contact_author_address
; Department of Chemistry and Biochemistry
 Baylor University
 PO Box 97348
 Waco
 TX, 76798-7348
;
_publ_contact_author_email       Gordon_Stone@baylor.edu
_publ_contact_author_fax         '254 710 2403'
_publ_contact_author_name        'Prof. F. Gordon A. Stone'
_publ_contact_author_phone       '254 710 4427'
_publ_section_title
;
 Synthesis and Reactivity of the Monocarbon Molybdenacarborane Anion
 [1,2-μ-NHBut-2,2,2-(CO)3-closo-2,1-MoCB10H10]-
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6563
_journal_page_last               6571
_journal_paper_doi               10.1021/ic010508i
_journal_volume                  40
_journal_year                    2001
_chemical_formula_moiety
'[N(PPh~3~)~2~][1,2-\m-NHBu^t^-2,2,2-(CO)~3~-closo-2,1-WCB~10~H~10~]'
_chemical_formula_sum            'C46 H54 B10 Cl4 N2 O3 P2 W'
_chemical_formula_weight         1178.60
_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                91.484(10)
_cell_angle_beta                 104.077(7)
_cell_angle_gamma                97.696(9)
_cell_formula_units_Z            2
_cell_length_a                   9.8637(7)
_cell_length_b                   15.146(2)
_cell_length_c                   18.481(2)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      15
_cell_volume                     2649.0(5)
_computing_cell_refinement       'Enraf-Nonius CAD4 (1989)'
_computing_data_collection       'Enraf-Nonius CAD4 (1989)'
_computing_data_reduction        'XCAD4 Siemens Software (Harms, 1993)'
_computing_molecular_graphics    'XP in SHELXTL-PC (Bruker, 1995)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Enraf-Nonius CAD4'
_diffrn_measurement_method       ω-2θ
_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  0.0181
_diffrn_reflns_av_sigmaI/netI    0.0282
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            11557
_diffrn_reflns_theta_full        26.47
_diffrn_reflns_theta_max         26.47
_diffrn_reflns_theta_min         1.72
_diffrn_standards_decay_%        6.4
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.484
_exptl_absorpt_correction_T_max  0.8174
_exptl_absorpt_correction_T_min  0.3774
_exptl_absorpt_correction_type   'Numerical; SHELXTL vs. 5.03'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             1180
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.999
_refine_diff_density_min         -1.073
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     662
_refine_ls_number_reflns         10891
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0380
_refine_ls_R_factor_gt           0.0304
_refine_ls_shift/su_max          0.068
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0297P)²+5.0395P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0674
_refine_ls_wR_factor_ref         0.0709
_reflns_number_gt                9753
_reflns_number_total             10891
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic010508i_2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

data name '_atom_site_symetry_multiplicity' was replaced with
'_atom_site_symmetry_multiplicity' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_database_code               4320696
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
W W 0.189763(14) 0.241661(9) 0.383094(8) 0.02133(5) Uani 1 1 d . . .
C1 C 0.2809(3) 0.2865(2) 0.29171(18) 0.0224(7) Uani 1 1 d . . .
B2 B 0.2314(4) 0.3792(3) 0.3319(2) 0.0236(8) Uani 1 1 d . . .
H2 H 0.2954 0.4281 0.3780 0.028 Uiso 1 1 calc R . .
B3 B 0.0477(4) 0.3490(3) 0.3222(2) 0.0237(8) Uani 1 1 d . . .
H3 H -0.0106 0.3755 0.3611 0.028 Uiso 1 1 calc R . .
B4 B -0.0061(4) 0.2359(3) 0.2753(2) 0.0243(8) Uani 1 1 d . . .
H4 H -0.0989 0.1902 0.2843 0.029 Uiso 1 1 calc R . .
B5 B 0.1439(4) 0.1972(3) 0.2560(2) 0.0243(8) Uani 1 1 d . . .
H5 H 0.1484 0.1238 0.2508 0.029 Uiso 1 1 calc R . .
B6 B 0.2701(4) 0.3801(3) 0.2435(2) 0.0262(8) Uani 1 1 d . . .
H6 H 0.3628 0.4256 0.2343 0.031 Uiso 1 1 calc R . .
B7 B 0.1155(4) 0.4192(3) 0.2573(2) 0.0262(8) Uani 1 1 d . . .
H7 H 0.1028 0.4915 0.2551 0.031 Uiso 1 1 calc R . .
B8 B -0.0293(4) 0.3338(3) 0.2232(2) 0.0271(8) Uani 1 1 d . . .
H8 H -0.1381 0.3502 0.1994 0.033 Uiso 1 1 calc R . .
B9 B 0.0322(4) 0.2436(3) 0.1843(2) 0.0262(8) Uani 1 1 d . . .
H9 H -0.0349 0.2015 0.1343 0.031 Uiso 1 1 calc R . .
B10 B 0.2191(4) 0.2702(3) 0.1977(2) 0.0275(8) Uani 1 1 d . . .
H10 H 0.2788 0.2447 0.1591 0.033 Uiso 1 1 calc R . .
B11 B 0.1074(4) 0.3542(3) 0.1750(2) 0.0285(9) Uani 1 1 d . . .
H11 H 0.0904 0.3840 0.1192 0.034 Uiso 1 1 calc R . .
C2 C 0.0269(4) 0.2226(3) 0.4308(2) 0.0342(9) Uani 1 1 d . . .
O2 O -0.0656(3) 0.2131(2) 0.45880(18) 0.0523(8) Uani 1 1 d . . .
C3 C 0.2799(5) 0.3089(3) 0.4812(2) 0.0374(9) Uani 1 1 d . . .
O3 O 0.3297(5) 0.3528(2) 0.53519(18) 0.0696(11) Uani 1 1 d . . .
C4 C 0.1985(4) 0.1140(3) 0.4029(2) 0.0321(8) Uani 1 1 d . . .
O4 O 0.1992(3) 0.03886(19) 0.4106(2) 0.0510(8) Uani 1 1 d . . .
N1 N 0.3982(3) 0.2629(2) 0.34762(17) 0.0274(6) Uani 1 1 d . . .
H1 H 0.463(5) 0.317(3) 0.376(3) 0.059(14) Uiso 1 1 d . . .
C5 C 0.5075(4) 0.2075(3) 0.3367(2) 0.0370(9) Uani 1 1 d . . .
C6 C 0.4427(5) 0.1228(3) 0.2865(3) 0.0469(11) Uani 1 1 d . . .
H6A H 0.3773 0.0858 0.3096 0.070 Uiso 1 1 calc R . .
H6B H 0.5179 0.0892 0.2804 0.070 Uiso 1 1 calc R . .
H6C H 0.3914 0.1392 0.2375 0.070 Uiso 1 1 calc R . .
C7 C 0.5797(4) 0.1827(3) 0.4146(3) 0.0474(11) Uani 1 1 d . . .
H7A H 0.6213 0.2372 0.4464 0.071 Uiso 1 1 calc R . .
H7B H 0.6543 0.1471 0.4113 0.071 Uiso 1 1 calc R . .
H7C H 0.5101 0.1478 0.4364 0.071 Uiso 1 1 calc R . .
C8 C 0.6092(4) 0.2656(3) 0.3021(3) 0.0469(11) Uani 1 1 d . . .
H8A H 0.6506 0.3192 0.3350 0.070 Uiso 1 1 calc R . .
H8B H 0.5583 0.2829 0.2534 0.070 Uiso 1 1 calc R . .
H8C H 0.6844 0.2323 0.2956 0.070 Uiso 1 1 calc R . .
N2 N 0.4021(3) 0.19446(18) 0.85450(15) 0.0209(6) Uani 1 1 d . . .
P1 P 0.48611(8) 0.25866(5) 0.80861(5) 0.01805(16) Uani 1 1 d . . .
C11 C 0.3876(3) 0.3457(2) 0.77123(18) 0.0217(7) Uani 1 1 d . . .
C12 C 0.4273(4) 0.4004(2) 0.7180(2) 0.0303(8) Uani 1 1 d . . .
H12 H 0.5068 0.3911 0.6999 0.036 Uiso 1 1 calc R . .
C13 C 0.3506(5) 0.4684(3) 0.6917(2) 0.0386(9) Uani 1 1 d . . .
H13 H 0.3776 0.5057 0.6555 0.046 Uiso 1 1 calc R . .
C14 C 0.2357(5) 0.4819(3) 0.7180(2) 0.0439(10) Uani 1 1 d . . .
H14 H 0.1831 0.5282 0.6994 0.053 Uiso 1 1 calc R . .
C15 C 0.1957(5) 0.4291(3) 0.7707(3) 0.0445(10) Uani 1 1 d . . .
H15 H 0.1169 0.4396 0.7890 0.053 Uiso 1 1 calc R . .
C16 C 0.2708(4) 0.3603(3) 0.7972(2) 0.0323(8) Uani 1 1 d . . .
H16 H 0.2423 0.3231 0.8331 0.039 Uiso 1 1 calc R . .
C21 C 0.6475(3) 0.3093(2) 0.87207(18) 0.0206(6) Uani 1 1 d . . .
C22 C 0.6727(4) 0.2963(2) 0.94828(19) 0.0270(7) Uani 1 1 d . . .
H22 H 0.6039 0.2606 0.9672 0.032 Uiso 1 1 calc R . .
C23 C 0.7986(4) 0.3357(3) 0.9964(2) 0.0357(9) Uani 1 1 d . . .
H23 H 0.8164 0.3268 1.0484 0.043 Uiso 1 1 calc R . .
C24 C 0.8979(4) 0.3878(2) 0.9687(2) 0.0327(8) Uani 1 1 d . . .
H24 H 0.9845 0.4139 1.0018 0.039 Uiso 1 1 calc R . .
C25 C 0.8731(4) 0.4024(2) 0.8940(2) 0.0331(8) Uani 1 1 d . . .
H25 H 0.9417 0.4393 0.8758 0.040 Uiso 1 1 calc R . .
C26 C 0.7483(4) 0.3633(2) 0.8451(2) 0.0287(8) Uani 1 1 d . . .
H26 H 0.7312 0.3733 0.7934 0.034 Uiso 1 1 calc R . .
C31 C 0.5358(3) 0.2050(2) 0.73282(18) 0.0203(6) Uani 1 1 d . . .
C32 C 0.6563(4) 0.1622(2) 0.7488(2) 0.0304(8) Uani 1 1 d . . .
H32 H 0.7136 0.1645 0.7984 0.037 Uiso 1 1 calc R . .
C33 C 0.6913(4) 0.1165(3) 0.6915(2) 0.0379(9) Uani 1 1 d . . .
H33 H 0.7728 0.0874 0.7020 0.045 Uiso 1 1 calc R . .
C34 C 0.6087(4) 0.1130(3) 0.6195(2) 0.0358(9) Uani 1 1 d . . .
H34 H 0.6338 0.0819 0.5805 0.043 Uiso 1 1 calc R . .
C35 C 0.4899(4) 0.1546(3) 0.6038(2) 0.0334(8) Uani 1 1 d . . .
H35 H 0.4331 0.1518 0.5540 0.040 Uiso 1 1 calc R . .
C36 C 0.4527(4) 0.2005(2) 0.66018(19) 0.0271(7) Uani 1 1 d . . .
H36 H 0.3703 0.2289 0.6491 0.033 Uiso 1 1 calc R . .
P2 P 0.29179(8) 0.10578(5) 0.83395(5) 0.01841(16) Uani 1 1 d . . .
C41 C 0.1535(3) 0.1119(2) 0.88122(18) 0.0224(7) Uani 1 1 d . . .
C42 C 0.0290(4) 0.0517(3) 0.8599(2) 0.0339(8) Uani 1 1 d . . .
H42 H 0.0158 0.0089 0.8194 0.041 Uiso 1 1 calc R . .
C43 C -0.0751(4) 0.0544(3) 0.8977(3) 0.0444(10) Uani 1 1 d . . .
H43 H -0.1603 0.0135 0.8831 0.053 Uiso 1 1 calc R . .
C44 C -0.0557(4) 0.1165(3) 0.9570(2) 0.0446(10) Uani 1 1 d . . .
H44 H -0.1272 0.1177 0.9833 0.053 Uiso 1 1 calc R . .
C45 C 0.0674(4) 0.1769(3) 0.9782(2) 0.0392(9) Uani 1 1 d . . .
H45 H 0.0800 0.2197 1.0186 0.047 Uiso 1 1 calc R . .
C46 C 0.1727(4) 0.1750(2) 0.94008(19) 0.0281(7) Uani 1 1 d . . .
H46 H 0.2572 0.2165 0.9542 0.034 Uiso 1 1 calc R . .
C51 C 0.3760(3) 0.0104(2) 0.86501(17) 0.0197(6) Uani 1 1 d . . .
C52 C 0.2986(4) -0.0750(2) 0.8547(2) 0.0266(7) Uani 1 1 d . . .
H52 H 0.2009 -0.0833 0.8301 0.032 Uiso 1 1 calc R . .
C53 C 0.3639(4) -0.1478(2) 0.8801(2) 0.0308(8) Uani 1 1 d . . .
H53 H 0.3112 -0.2060 0.8722 0.037 Uiso 1 1 calc R . .
C54 C 0.5054(4) -0.1359(2) 0.9172(2) 0.0297(8) Uani 1 1 d . . .
H54 H 0.5499 -0.1859 0.9347 0.036 Uiso 1 1 calc R . .
C55 C 0.5821(4) -0.0511(2) 0.9286(2) 0.0283(8) Uani 1 1 d . . .
H55 H 0.6790 -0.0430 0.9546 0.034 Uiso 1 1 calc R . .
C56 C 0.5187(3) 0.0221(2) 0.90245(19) 0.0247(7) Uani 1 1 d . . .
H56 H 0.5723 0.0800 0.9100 0.030 Uiso 1 1 calc R . .
C61 C 0.2046(3) 0.0869(2) 0.73630(18) 0.0206(6) Uani 1 1 d . . .
C62 C 0.2354(4) 0.0228(2) 0.6903(2) 0.0290(8) Uani 1 1 d . . .
H62 H 0.2965 -0.0184 0.7112 0.035 Uiso 1 1 calc R . .
C63 C 0.1772(4) 0.0188(3) 0.6139(2) 0.0354(9) Uani 1 1 d . . .
H63 H 0.1986 -0.0252 0.5825 0.042 Uiso 1 1 calc R . .
C64 C 0.0882(4) 0.0784(3) 0.5831(2) 0.0332(8) Uani 1 1 d . . .
H64 H 0.0502 0.0761 0.5306 0.040 Uiso 1 1 calc R . .
C65 C 0.0542(4) 0.1416(3) 0.6286(2) 0.0340(8) Uani 1 1 d . . .
H65 H -0.0085 0.1818 0.6074 0.041 Uiso 1 1 calc R . .
C66 C 0.1115(4) 0.1460(2) 0.7048(2) 0.0273(7) Uani 1 1 d . . .
H66 H 0.0878 0.1892 0.7360 0.033 Uiso 1 1 calc R . .
C100 C 0.4029(5) 0.4513(3) 0.0781(2) 0.0472(11) Uani 1 1 d . . .
H10A H 0.3404 0.4446 0.1128 0.057 Uiso 1 1 calc R . .
H10B H 0.4410 0.5154 0.0795 0.057 Uiso 1 1 calc R . .
Cl1 Cl 0.30441(17) 0.41664(11) -0.01200(8) 0.0742(4) Uani 1 1 d . . .
Cl2 Cl 0.54350(15) 0.39031(9) 0.10885(8) 0.0653(3) Uani 1 1 d . . .
C200 C 0.1168(14) 0.5807(9) 0.4209(7) 0.085(4) Uani 0.75 1 d P . .
C201 C 0.191(4) 0.583(2) 0.439(2) 0.082(14) Uani 0.25 1 d P . .
Cl3A Cl 0.2009(3) 0.67082(14) 0.38313(15) 0.0894(7) Uani 0.90 1 d P . .
Cl3B Cl 0.280(3) 0.6419(15) 0.4020(18) 0.122(11) Uani 0.10 1 d P . .
Cl4A Cl 0.216(2) 0.5542(10) 0.5065(9) 0.106(5) Uani 0.32 1 d P . .
Cl4B Cl 0.3581(12) 0.5748(4) 0.4957(4) 0.105(3) Uani 0.26 1 d P . .
Cl4C Cl 0.168(2) 0.5705(11) 0.5137(10) 0.109(6) Uani 0.26 1 d P . .
Cl4D Cl 0.050(3) 0.5910(11) 0.4766(14) 0.154(9) Uani 0.16 1 d P . .
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'
B B 0.0013 0.0007 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C4 W C3 105.29(16) . . y
C4 W C2 82.76(15) . . y
C3 W C2 80.86(17) . . y
C4 W C1 114.00(14) . . y
C3 W C1 114.31(15) . . y
C2 W C1 151.15(14) . . y
C4 W N1 94.53(13) . . y
C3 W N1 91.44(15) . . y
C2 W N1 170.80(13) . . y
C1 W N1 37.55(11) . . y
C4 W B2 159.14(14) . . y
C3 W B2 84.90(15) . . y
C2 W B2 117.24(14) . . y
C1 W B2 45.45(13) . . ?
N1 W B2 66.63(12) . . y
C4 W B5 86.62(15) . . y
C3 W B5 160.10(16) . . y
C2 W B5 117.01(15) . . y
C1 W B5 45.78(13) . . ?
N1 W B5 71.44(12) . . y
B2 W B5 79.08(14) . . ?
C4 W B4 103.45(15) . . y
C3 W B4 142.38(14) . . y
C2 W B4 79.21(14) . . y
C1 W B4 74.20(13) . . ?
N1 W B4 109.99(12) . . y
B2 W B4 76.47(13) . . ?
B5 W B4 43.79(13) . . ?
C4 W B3 146.23(15) . . y
C3 W B3 99.79(15) . . y
C2 W B3 79.25(14) . . y
C1 W B3 74.16(12) . . ?
N1 W B3 107.21(12) . . y
B2 W B3 43.81(13) . . ?
B5 W B3 76.62(13) . . ?
B4 W B3 45.19(13) . . ?
N1 C1 B10 136.4(3) . . y
N1 C1 B6 129.1(3) . . y
B10 C1 B6 64.1(2) . . ?
N1 C1 B2 105.1(3) . . y
B10 C1 B2 115.3(3) . . ?
B6 C1 B2 61.6(2) . . ?
N1 C1 B5 114.6(3) . . y
B10 C1 B5 61.8(2) . . ?
B6 C1 B5 115.0(3) . . ?
B2 C1 B5 115.8(2) . . ?
N1 C1 W 75.37(18) . . y
B10 C1 W 131.6(2) . . ?
B6 C1 W 131.3(2) . . ?
B2 C1 W 72.04(17) . . ?
B5 C1 W 72.01(17) . . ?
B7 B2 C1 103.7(3) . . ?
B7 B2 B6 61.0(2) . . ?
C1 B2 B6 57.7(2) . . ?
B7 B2 B3 62.1(2) . . ?
C1 B2 B3 103.8(3) . . ?
B6 B2 B3 110.7(3) . . ?
B7 B2 W 125.2(2) . . ?
C1 B2 W 62.52(16) . . ?
B6 B2 W 118.4(2) . . ?
B3 B2 W 70.26(17) . . ?
B2 B3 B8 105.3(3) . . ?
B2 B3 B7 58.1(2) . . ?
B8 B3 B7 58.7(2) . . ?
B2 B3 B4 108.3(3) . . ?
B8 B3 B4 59.0(2) . . ?
B7 B3 B4 106.4(3) . . ?
B2 B3 W 65.93(17) . . ?
B8 B3 W 119.1(2) . . ?
B7 B3 W 118.0(2) . . ?
B4 B3 W 67.25(16) . . ?
B5 B4 B8 105.5(3) . . ?
B5 B4 B9 57.8(2) . . ?
B8 B4 B9 58.7(2) . . ?
B5 B4 B3 108.9(3) . . ?
B8 B4 B3 59.0(2) . . ?
B9 B4 B3 106.4(3) . . ?
B5 B4 W 66.28(17) . . ?
B8 B4 W 119.4(2) . . ?
B9 B4 W 117.9(2) . . ?
B3 B4 W 67.56(17) . . ?
B9 B5 C1 103.1(3) . . ?
B9 B5 B4 62.3(2) . . ?
C1 B5 B4 103.1(3) . . ?
B9 B5 B10 61.1(2) . . ?
C1 B5 B10 57.1(2) . . ?
B4 B5 B10 110.8(3) . . ?
B9 B5 W 124.9(2) . . ?
C1 B5 W 62.21(16) . . ?
B4 B5 W 69.93(18) . . ?
B10 B5 W 117.7(2) . . ?
C1 B6 B2 60.8(2) . . ?
C1 B6 B11 103.4(3) . . ?
B2 B6 B11 107.4(3) . . ?
C1 B6 B7 104.4(3) . . ?
B2 B6 B7 58.9(2) . . ?
B11 B6 B7 59.8(2) . . ?
C1 B6 B10 58.0(2) . . ?
B2 B6 B10 109.6(3) . . ?
B11 B6 B10 59.9(2) . . ?
B7 B6 B10 108.1(3) . . ?
B2 B7 B8 107.9(3) . . ?
B2 B7 B11 108.7(3) . . ?
B8 B7 B11 60.6(2) . . ?
B2 B7 B6 60.2(2) . . ?
B8 B7 B6 108.0(3) . . ?
B11 B7 B6 60.0(2) . . ?
B2 B7 B3 59.8(2) . . ?
B8 B7 B3 60.3(2) . . ?
B11 B7 B3 109.3(3) . . ?
B6 B7 B3 108.2(3) . . ?
B7 B8 B9 108.5(3) . . ?
B7 B8 B11 59.7(2) . . ?
B9 B8 B11 59.6(2) . . ?
B7 B8 B3 61.0(2) . . ?
B9 B8 B3 110.6(3) . . ?
B11 B8 B3 109.2(3) . . ?
B7 B8 B4 110.5(3) . . ?
B9 B8 B4 61.1(2) . . ?
B11 B8 B4 109.2(3) . . ?
B3 B8 B4 61.9(2) . . ?
B5 B9 B11 109.4(3) . . ?
B5 B9 B8 108.3(3) . . ?
B11 B9 B8 60.6(2) . . ?
B5 B9 B10 60.6(2) . . ?
B11 B9 B10 60.2(2) . . ?
B8 B9 B10 108.3(3) . . ?
B5 B9 B4 59.8(2) . . ?
B11 B9 B4 109.3(3) . . ?
B8 B9 B4 60.2(2) . . ?
B10 B9 B4 108.4(3) . . ?
C1 B10 B5 61.1(2) . . ?
C1 B10 B11 103.0(3) . . ?
B5 B10 B11 106.7(3) . . ?
C1 B10 B9 103.9(3) . . ?
B5 B10 B9 58.2(2) . . ?
B11 B10 B9 59.4(2) . . ?
C1 B10 B6 58.0(2) . . ?
B5 B10 B6 109.4(3) . . ?
B11 B10 B6 59.4(2) . . ?
B9 B10 B6 107.0(3) . . ?
B9 B11 B7 108.6(3) . . ?
B9 B11 B6 108.9(3) . . ?
B7 B11 B6 60.2(2) . . ?
B9 B11 B10 60.4(2) . . ?
B7 B11 B10 109.1(3) . . ?
B6 B11 B10 60.7(2) . . ?
B9 B11 B8 59.7(2) . . ?
B7 B11 B8 59.7(2) . . ?
B6 B11 B8 107.4(3) . . ?
B10 B11 B8 107.7(3) . . ?
O2 C2 W 178.8(4) . . y
O3 C3 W 175.3(4) . . y
O4 C4 W 176.5(4) . . y
H1 N1 C1 113(3) . . y
H1 N1 C5 99(3) . . y
C1 N1 C5 127.8(3) . . y
H1 N1 W 111(3) . . y
C1 N1 W 67.08(16) . . y
C5 N1 W 137.3(2) . . y
N1 C5 C8 107.0(3) . . ?
N1 C5 C7 105.6(3) . . ?
C8 C5 C7 111.6(4) . . ?
N1 C5 C6 112.3(3) . . ?
C8 C5 C6 110.3(4) . . ?
C7 C5 C6 110.0(4) . . ?
P2 N2 P1 134.46(18) . . ?
N2 P1 C21 107.54(15) . . ?
N2 P1 C11 111.13(15) . . ?
C21 P1 C11 108.27(15) . . ?
N2 P1 C31 115.50(14) . . ?
C21 P1 C31 106.30(15) . . ?
C11 P1 C31 107.78(15) . . ?
C16 C11 C12 119.2(3) . . ?
C16 C11 P1 119.2(3) . . ?
C12 C11 P1 121.6(3) . . ?
C13 C12 C11 120.0(4) . . ?
C14 C13 C12 120.0(4) . . ?
C15 C14 C13 120.8(4) . . ?
C14 C15 C16 119.9(4) . . ?
C15 C16 C11 120.1(4) . . ?
C22 C21 C26 119.6(3) . . ?
C22 C21 P1 120.7(3) . . ?
C26 C21 P1 119.8(3) . . ?
C23 C22 C21 119.8(3) . . ?
C24 C23 C22 119.9(3) . . ?
C25 C24 C23 120.8(3) . . ?
C24 C25 C26 120.0(3) . . ?
C25 C26 C21 119.9(3) . . ?
C36 C31 C32 119.7(3) . . ?
C36 C31 P1 121.3(2) . . ?
C32 C31 P1 118.9(3) . . ?
C33 C32 C31 119.4(3) . . ?
C34 C33 C32 120.5(3) . . ?
C35 C34 C33 120.1(3) . . ?
C34 C35 C36 120.4(4) . . ?
C35 C36 C31 119.9(3) . . ?
N2 P2 C61 114.60(15) . . ?
N2 P2 C51 110.34(15) . . ?
C61 P2 C51 108.97(15) . . ?
N2 P2 C41 109.07(15) . . ?
C61 P2 C41 105.70(15) . . ?
C51 P2 C41 107.86(15) . . ?
C46 C41 C42 120.3(3) . . ?
C46 C41 P2 119.9(3) . . ?
C42 C41 P2 119.8(3) . . ?
C43 C42 C41 119.9(4) . . ?
C42 C43 C44 120.1(4) . . ?
C45 C44 C43 120.3(4) . . ?
C44 C45 C46 120.0(4) . . ?
C41 C46 C45 119.5(4) . . ?
C52 C51 C56 119.4(3) . . ?
C52 C51 P2 120.6(2) . . ?
C56 C51 P2 119.9(2) . . ?
C53 C52 C51 120.2(3) . . ?
C54 C53 C52 120.2(3) . . ?
C53 C54 C55 119.8(3) . . ?
C54 C55 C56 120.6(3) . . ?
C55 C56 C51 119.8(3) . . ?
C62 C61 C66 119.3(3) . . ?
C62 C61 P2 122.9(3) . . ?
C66 C61 P2 117.5(2) . . ?
C61 C62 C63 120.1(3) . . ?
C64 C63 C62 120.3(3) . . ?
C63 C64 C65 120.2(3) . . ?
C66 C65 C64 119.9(3) . . ?
C65 C66 C61 120.2(3) . . ?
Cl1 C100 Cl2 112.5(2) . . ?
Cl4D C200 Cl3A 122.9(12) . . ?
Cl4C C200 Cl3A 118.1(9) . . ?
Cl4A C200 Cl3A 113.0(10) . . ?
Cl4C C200 Cl3B 101.7(15) . . ?
Cl3A C201 Cl4D 107(3) . . ?
Cl3A C201 Cl4B 110.4(13) . . ?
Cl4D C201 Cl4B 122(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
W C4 1.986(4) . y
W C3 1.998(4) . y
W C2 2.004(4) . y
W C1 2.181(3) . y
W N1 2.291(3) . y
W B2 2.338(4) . y
W B5 2.344(4) . y
W B4 2.405(4) . y
W B3 2.410(4) . y
C1 N1 1.443(4) . y
C1 B10 1.695(5) . ?
C1 B6 1.696(5) . ?
C1 B2 1.752(5) . ?
C1 B5 1.767(5) . ?
B2 B7 1.741(5) . ?
B2 B6 1.765(5) . ?
B2 B3 1.773(5) . ?
B3 B8 1.798(6) . ?
B3 B7 1.812(5) . ?
B3 B4 1.850(6) . ?
B4 B5 1.772(5) . ?
B4 B8 1.799(6) . ?
B4 B9 1.815(5) . ?
B5 B9 1.735(5) . ?
B5 B10 1.779(6) . ?
B6 B11 1.775(6) . ?
B6 B7 1.779(6) . ?
B6 B10 1.798(6) . ?
B7 B8 1.770(6) . ?
B7 B11 1.770(6) . ?
B8 B9 1.772(6) . ?
B8 B11 1.787(6) . ?
B9 B11 1.769(6) . ?
B9 B10 1.787(5) . ?
B10 B11 1.785(6) . ?
C2 O2 1.149(5) . y
C3 O3 1.148(5) . y
C4 O4 1.152(5) . y
N1 H1 1.01(5) . y
N1 C5 1.499(4) . y
C5 C8 1.515(6) . ?
C5 C7 1.524(6) . ?
C5 C6 1.531(6) . ?
N2 P2 1.585(3) . ?
N2 P1 1.588(3) . ?
P1 C21 1.793(3) . ?
P1 C11 1.795(3) . ?
P1 C31 1.801(3) . ?
C11 C16 1.392(5) . ?
C11 C12 1.396(5) . ?
C12 C13 1.387(5) . ?
C13 C14 1.373(6) . ?
C14 C15 1.373(6) . ?
C15 C16 1.390(5) . ?
C21 C22 1.393(5) . ?
C21 C26 1.396(5) . ?
C22 C23 1.388(5) . ?
C23 C24 1.379(5) . ?
C24 C25 1.371(5) . ?
C25 C26 1.385(5) . ?
C31 C36 1.387(5) . ?
C31 C32 1.402(5) . ?
C32 C33 1.387(5) . ?
C33 C34 1.377(6) . ?
C34 C35 1.376(5) . ?
C35 C36 1.386(5) . ?
P2 C61 1.797(3) . ?
P2 C51 1.799(3) . ?
P2 C41 1.801(3) . ?
C41 C46 1.389(5) . ?
C41 C42 1.393(5) . ?
C42 C43 1.380(5) . ?
C43 C44 1.386(6) . ?
C44 C45 1.385(6) . ?
C45 C46 1.392(5) . ?
C51 C52 1.395(5) . ?
C51 C56 1.395(5) . ?
C52 C53 1.386(5) . ?
C53 C54 1.383(5) . ?
C54 C55 1.384(5) . ?
C55 C56 1.385(5) . ?
C61 C62 1.386(5) . ?
C61 C66 1.403(5) . ?
C62 C63 1.386(5) . ?
C63 C64 1.380(5) . ?
C64 C65 1.384(5) . ?
C65 C66 1.380(5) . ?
C100 Cl1 1.739(5) . ?
C100 Cl2 1.757(5) . ?
C200 Cl4C 1.68(2) . ?
C200 Cl4A 1.73(2) . ?
C200 Cl3A 1.751(11) . ?
C200 Cl3B 1.86(2) . ?
C201 Cl3A 1.71(4) . ?
C201 Cl4D 1.71(4) . ?
C201 Cl4B 1.74(5) . ?
