#------------------------------------------------------------------------------
#$Date: 2019-09-25 12:41:43 +0300 (Wed, 25 Sep 2019) $
#$Revision: 218836 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/23/1552348.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_1552348
loop_
_publ_author_name
'Schluschaß, Bastian'
'Abbenseth, Josh'
'Demeshko, Serhiy'
'Finger, Markus'
'Franke, Alicja'
'Herwig, Christian'
'Würtele, Christian'
'Ivanović-Burmazović, Ivana'
'Limberg, Christian'
'Telser, Joshua'
'Schneider, Sven'
_publ_section_title
;
 Selectivity of Tungsten Mediated Dinitrogen Splitting vs. Proton
 Reduction
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/C9SC03779A
_journal_year                    2019
_chemical_formula_sum            'C100 H152 B2 Cl2 N4 O3 P4 W2'
_chemical_formula_weight         2042.35
_chemical_name_common            BS-C-103
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_update_record
;
2019-07-29 deposited with the CCDC.    2019-09-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 131.4330(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   35.4758(14)
_cell_length_b                   14.6906(6)
_cell_length_c                   24.6143(17)
_cell_measurement_reflns_used    1075
_cell_measurement_temperature    101.(2)
_cell_measurement_theta_max      29.1012
_cell_measurement_theta_min      2.2310
_cell_volume                     9617.5(9)
_computing_cell_refinement       'APEX3 v2016.9-0 (Bruker AXS)'
_computing_data_collection       'Bruker Instrument Service vV6.2.4'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 807)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      101.(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker D8 Venture CMOS'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1073
_diffrn_reflns_av_unetI/netI     0.0606
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_h_min       -50
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            139562
_diffrn_reflns_theta_full        30.61
_diffrn_reflns_theta_max         30.61
_diffrn_reflns_theta_min         2.20
_diffrn_source                   'microfucus sealed tube'
_diffrn_source_type              'INCOATEC microfocus sealed tube'
_exptl_absorpt_coefficient_mu    2.563
_exptl_absorpt_correction_T_max  0.83
_exptl_absorpt_correction_T_min  0.70
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            'clear intense yellow-brown'
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             4224
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.101
_exptl_crystal_size_min          0.076
_refine_diff_density_max         1.601
_refine_diff_density_min         -1.376
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     586
_refine_ls_number_reflns         14725
_refine_ls_number_restraints     90
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0714
_refine_ls_R_factor_gt           0.0373
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0200P)²+37.2640P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0618
_refine_ls_wR_factor_ref         0.0700
_reflns_number_gt                10756
_reflns_number_total             14725
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9sc03779a2.cif
_cod_data_source_block           CW_BS_181217
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-Scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_database_code               1552348
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
W W1 0.41838(2) 0.73204(2) 0.71487(2) 0.01280(3) Uani d . . . 1.0 . .
C C1 0.44155(12) 0.6572(2) 0.85174(16) 0.0211(7) Uani d . . . 1.0 . .
H H1A 0.4698 0.6147 0.8849 0.025 Uiso calc U . R 1.0 . .
H H1B 0.4151 0.6428 0.8534 0.025 Uiso calc U . R 1.0 . .
B B1 0.62478(13) 0.2990(3) 0.66589(19) 0.0201(7) Uani d . . . 1.0 . .
P P1 0.42405(3) 0.83438(6) 0.80391(4) 0.01914(17) Uani d . . . 1.0 . .
Cl Cl1 0.36447(3) 0.83545(6) 0.61965(4) 0.02631(17) Uani d . . . 1.0 . .
N N1 0.42115(9) 0.64134(17) 0.77710(13) 0.0166(5) Uani d . . . 1.0 . .
P P2 0.38137(3) 0.59572(6) 0.63141(4) 0.01636(16) Uani d . . . 1.0 . .
C C2 0.45998(12) 0.7540(2) 0.87934(16) 0.0221(7) Uani d . . . 1.0 . .
H H2A 0.4961 0.7585 0.9044 0.027 Uiso calc U . R 1.0 . .
H H2B 0.4561 0.7694 0.9146 0.027 Uiso calc U . R 1.0 . .
N N2 0.47730(9) 0.74162(17) 0.73679(13) 0.0153(5) Uani d . . . 1.0 . .
C C7 0.36361(13) 0.8572(2) 0.78429(19) 0.0264(7) Uani d . . . 1.0 . .
C C6 0.43090(16) 1.0167(3) 0.7791(2) 0.0397(9) Uani d . . . 1.0 . .
H H6A 0.4158 0.9953 0.7307 0.059 Uiso calc U . R 1.0 . .
H H6B 0.4522 1.0698 0.792 0.059 Uiso calc U . R 1.0 . .
H H6C 0.4042 1.0338 0.7792 0.059 Uiso calc U . R 1.0 . .
C C5 0.48515(13) 0.9703(2) 0.91097(18) 0.0292(8) Uani d . . . 1.0 . .
H H5A 0.508 1.0218 0.927 0.044 Uiso calc U . R 1.0 . .
H H5B 0.5037 0.9197 0.9452 0.044 Uiso calc U . R 1.0 . .
H H5C 0.4577 0.9888 0.9089 0.044 Uiso calc U . R 1.0 . .
C C4 0.50660(15) 0.9179(3) 0.8383(2) 0.0391(10) Uani d . . . 1.0 . .
H H4A 0.4933 0.9009 0.7899 0.059 Uiso calc U . R 1.0 . .
H H4B 0.5263 0.8673 0.8718 0.059 Uiso calc U . R 1.0 . .
H H4C 0.5282 0.9716 0.8551 0.059 Uiso calc U . R 1.0 . .
C C3 0.46332(13) 0.9396(2) 0.83517(19) 0.0278(8) Uani d . . . 1.0 . .
C C8 0.34283(14) 0.7666(3) 0.7862(2) 0.0382(9) Uani d . . . 1.0 . .
H H8A 0.3086 0.7759 0.7673 0.057 Uiso calc U . R 1.0 . .
H H8B 0.3644 0.7446 0.8363 0.057 Uiso calc U . R 1.0 . .
H H8C 0.3422 0.7216 0.7563 0.057 Uiso calc U . R 1.0 . .
C C9 0.36971(15) 0.9211(3) 0.8386(2) 0.0449(11) Uani d . . . 1.0 . .
H H9A 0.379 0.9819 0.8345 0.067 Uiso calc U . R 1.0 . .
H H9B 0.3961 0.8979 0.8878 0.067 Uiso calc U . R 1.0 . .
H H9C 0.3379 0.9246 0.8283 0.067 Uiso calc U . R 1.0 . .
C C10 0.32286(14) 0.8953(3) 0.7073(2) 0.0410(10) Uani d . . . 1.0 . .
H H10A 0.315 0.8501 0.6717 0.062 Uiso calc U . R 1.0 . .
H H10B 0.3352 0.9511 0.7018 0.062 Uiso calc U . R 1.0 . .
H H10C 0.2925 0.9089 0.6993 0.062 Uiso calc U . R 1.0 . .
C C12 0.40312(12) 0.5072(2) 0.69906(17) 0.0219(7) Uani d . . . 1.0 . .
H H12A 0.3798 0.4547 0.6756 0.026 Uiso calc U . R 1.0 . .
H H12B 0.4368 0.4857 0.72 0.026 Uiso calc U . R 1.0 . .
C C11 0.40563(12) 0.5451(2) 0.75942(17) 0.0208(7) Uani d . . . 1.0 . .
H H11A 0.3721 0.5387 0.7445 0.025 Uiso calc U . R 1.0 . .
H H11B 0.4296 0.508 0.8036 0.025 Uiso calc U . R 1.0 . .
C C13 0.40779(11) 0.5686(2) 0.58774(16) 0.0175(6) Uani d . . . 1.0 . .
C C14 0.38130(12) 0.4873(2) 0.53595(18) 0.0264(7) Uani d . . . 1.0 . .
H H14A 0.3465 0.5037 0.4943 0.04 Uiso calc U . R 1.0 . .
H H14B 0.3816 0.4355 0.5613 0.04 Uiso calc U . R 1.0 . .
H H14C 0.3989 0.4708 0.5192 0.04 Uiso calc U . R 1.0 . .
C C16 0.40487(13) 0.6536(2) 0.54891(18) 0.0250(7) Uani d . . . 1.0 . .
H H16A 0.4216 0.6415 0.5301 0.038 Uiso calc U . R 1.0 . .
H H16B 0.4216 0.7046 0.5831 0.038 Uiso calc U . R 1.0 . .
H H16C 0.3696 0.6691 0.5086 0.038 Uiso calc U . R 1.0 . .
C C15 0.46318(11) 0.5439(2) 0.64748(17) 0.0212(7) Uani d . . . 1.0 . .
H H15A 0.466 0.4889 0.6725 0.032 Uiso calc U . R 1.0 . .
H H15B 0.4808 0.5942 0.6822 0.032 Uiso calc U . R 1.0 . .
H H15C 0.4782 0.5328 0.6261 0.032 Uiso calc U . R 1.0 . .
C C18 0.29344(12) 0.6370(3) 0.60114(18) 0.0278(8) Uani d . . . 1.0 . .
H H18A 0.2566 0.6358 0.5679 0.042 Uiso calc U . R 1.0 . .
H H18B 0.3052 0.7002 0.6127 0.042 Uiso calc U . R 1.0 . .
H H18C 0.3074 0.6045 0.6458 0.042 Uiso calc U . R 1.0 . .
C C17 0.31086(11) 0.5906(2) 0.56511(17) 0.0234(7) Uani d . . . 1.0 . .
C C19 0.28877(12) 0.6445(3) 0.49576(17) 0.0301(8) Uani d . . . 1.0 . .
H H19A 0.2959 0.6121 0.4686 0.045 Uiso calc U . R 1.0 . .
H H19B 0.3041 0.7052 0.5091 0.045 Uiso calc U . R 1.0 . .
H H19C 0.2523 0.6505 0.4656 0.045 Uiso calc U . R 1.0 . .
C C20 0.29032(13) 0.4940(3) 0.5457(2) 0.0342(9) Uani d . . . 1.0 . .
H H20A 0.2535 0.4958 0.5095 0.051 Uiso calc U . R 1.0 . .
H H20B 0.3013 0.4627 0.5893 0.051 Uiso calc U . R 1.0 . .
H H20C 0.303 0.4611 0.5259 0.051 Uiso calc U . R 1.0 . .
C C21 0.65397(12) 0.3975(2) 0.68928(17) 0.0219(7) Uani d . . . 1.0 . .
C C22 0.69231(12) 0.4253(2) 0.76112(18) 0.0247(7) Uani d . . . 1.0 . .
H H22 0.6996 0.3886 0.7989 0.03 Uiso calc U . R 1.0 . .
C C23 0.72006(13) 0.5040(3) 0.7795(2) 0.0301(8) Uani d . . . 1.0 . .
H H23 0.7462 0.5191 0.8292 0.036 Uiso calc U . R 1.0 . .
C C24 0.71018(14) 0.5605(3) 0.7267(2) 0.0326(8) Uani d . . . 1.0 . .
H H24 0.729 0.6148 0.7394 0.039 Uiso calc U . R 1.0 . .
C C25 0.67210(14) 0.5366(2) 0.6546(2) 0.0292(8) Uani d . . . 1.0 . .
H H25 0.6643 0.575 0.6172 0.035 Uiso calc U . R 1.0 . .
C C26 0.64544(13) 0.4564(2) 0.63712(18) 0.0247(7) Uani d . . . 1.0 . .
H H26 0.6202 0.4406 0.5874 0.03 Uiso calc U . R 1.0 . .
C C27 0.63938(11) 0.2416(2) 0.62422(16) 0.0202(6) Uani d . . . 1.0 . .
C C28 0.60825(13) 0.1761(2) 0.57041(19) 0.0281(8) Uani d . . . 1.0 . .
H H28 0.576 0.1652 0.555 0.034 Uiso calc U . R 1.0 . .
C C29 0.62268(14) 0.1264(3) 0.5387(2) 0.0329(9) Uani d . . . 1.0 . .
H H29 0.6003 0.0828 0.5022 0.039 Uiso calc U . R 1.0 . .
C C30 0.66941(13) 0.1401(2) 0.56012(19) 0.0273(7) Uani d . . . 1.0 . .
H H30 0.6794 0.1062 0.5387 0.033 Uiso calc U . R 1.0 . .
C C31 0.70114(12) 0.2036(2) 0.61297(17) 0.0247(7) Uani d . . . 1.0 . .
H H31 0.7334 0.2137 0.6283 0.03 Uiso calc U . R 1.0 . .
C C32 0.68626(12) 0.2529(2) 0.64397(17) 0.0222(7) Uani d . . . 1.0 . .
H H32 0.7089 0.2964 0.6803 0.027 Uiso calc U . R 1.0 . .
C C33 0.64567(12) 0.2441(2) 0.73929(16) 0.0216(7) Uani d . . . 1.0 . .
C C34 0.68276(13) 0.1765(2) 0.77241(19) 0.0278(8) Uani d . . . 1.0 . .
H H34 0.6945 0.1571 0.749 0.033 Uiso calc U . R 1.0 . .
C C35 0.70318(14) 0.1365(3) 0.8382(2) 0.0372(9) Uani d . . . 1.0 . .
H H35 0.7286 0.0915 0.8591 0.045 Uiso calc U . R 1.0 . .
C C36 0.68645(16) 0.1622(3) 0.8731(2) 0.0420(10) Uani d . . . 1.0 . .
H H36 0.7003 0.1353 0.918 0.05 Uiso calc U . R 1.0 . .
C C37 0.64908(16) 0.2282(3) 0.8416(2) 0.0401(9) Uani d . . . 1.0 . .
H H37 0.6372 0.2465 0.865 0.048 Uiso calc U . R 1.0 . .
C C38 0.62922(13) 0.2672(3) 0.77588(18) 0.0297(7) Uani d . . . 1.0 . .
H H38 0.6034 0.3114 0.7549 0.036 Uiso calc U . R 1.0 . .
C C39 0.56354(11) 0.3098(2) 0.61266(16) 0.0183(6) Uani d . . . 1.0 . .
C C40 0.53360(12) 0.2348(2) 0.59871(17) 0.0221(6) Uani d . . . 1.0 . .
H H40 0.5499 0.1789 0.6224 0.027 Uiso calc U . R 1.0 . .
C C41 0.48164(12) 0.2382(2) 0.55219(18) 0.0251(7) Uani d . . . 1.0 . .
H H41 0.4632 0.185 0.5438 0.03 Uiso calc U . R 1.0 . .
C C42 0.45659(13) 0.3186(2) 0.51793(18) 0.0248(7) Uani d . . . 1.0 . .
H H42 0.421 0.3215 0.486 0.03 Uiso calc U . R 1.0 . .
C C43 0.48435(12) 0.3945(2) 0.53099(17) 0.0226(7) Uani d . . . 1.0 . .
H H43 0.4677 0.4505 0.5081 0.027 Uiso calc U . R 1.0 . .
C C44 0.53650(12) 0.3899(2) 0.57731(17) 0.0199(6) Uani d . . . 1.0 . .
H H44 0.5545 0.4436 0.5853 0.024 Uiso calc U . R 1.0 . .
O O1 0.5 0.3534(3) 0.75 0.0652(15) Uani d TU P S 1.0 . .
C C45 0.4802(2) 0.2990(3) 0.6897(3) 0.0652(15) Uani d U . . 1.0 . .
H H45A 0.4971 0.3124 0.671 0.078 Uiso calc U . R 1.0 . .
H H45B 0.4438 0.3108 0.6507 0.078 Uiso calc U . R 1.0 . .
C C46 0.4889(3) 0.2038(4) 0.7138(3) 0.109(3) Uani d U . . 1.0 . .
H H46A 0.4566 0.1702 0.6841 0.131 Uiso calc U . R 1.0 . .
H H46B 0.5112 0.1737 0.7085 0.131 Uiso calc U . R 1.0 . .
O O2 0.3712(3) 0.2172(5) 0.5376(4) 0.073(2) Uani d U P D 0.506(6) A 1
C C60 0.3677(4) 0.1208(7) 0.5284(5) 0.060(3) Uani d U P D 0.506(6) A 1
H H60A 0.366 0.0907 0.5628 0.072 Uiso calc U P R 0.506(6) A 1
H H60B 0.3969 0.0966 0.5361 0.072 Uiso calc U P R 0.506(6) A 1
C C61 0.3201(4) 0.1063(7) 0.4519(6) 0.067(3) Uani d U P D 0.506(6) A 1
H H61A 0.2924 0.0886 0.4502 0.08 Uiso calc U P R 0.506(6) A 1
H H61B 0.3245 0.058 0.4285 0.08 Uiso calc U P R 0.506(6) A 1
C C62 0.3089(6) 0.1970(8) 0.4144(7) 0.075(5) Uani d U P D 0.506(6) A 1
H H62A 0.3292 0.2067 0.4005 0.091 Uiso calc U P R 0.506(6) A 1
H H62B 0.2728 0.2047 0.3716 0.091 Uiso calc U P R 0.506(6) A 1
C C63 0.3257(4) 0.2555(7) 0.4764(5) 0.061(3) Uani d U P D 0.506(6) A 1
H H63A 0.3309 0.319 0.469 0.073 Uiso calc U P R 0.506(6) A 1
H H63B 0.3004 0.2553 0.4818 0.073 Uiso calc U P R 0.506(6) A 1
O O2A 0.3573(3) 0.2009(6) 0.4505(5) 0.077(3) Uani d U P D 0.494(6) A 2
C C60A 0.3644(5) 0.1210(9) 0.4871(10) 0.088(5) Uani d U P D 0.494(6) A 2
H H60D 0.3979 0.1223 0.5364 0.106 Uiso calc U P R 0.494(6) A 2
H H60E 0.3633 0.068 0.4612 0.106 Uiso calc U P R 0.494(6) A 2
C C61A 0.3247(5) 0.1102(7) 0.4922(7) 0.063(3) Uani d U P D 0.494(6) A 2
H H61D 0.3046 0.0545 0.4667 0.075 Uiso calc U P R 0.494(6) A 2
H H61E 0.3401 0.1069 0.5434 0.075 Uiso calc U P R 0.494(6) A 2
C C62A 0.2928(3) 0.1937(6) 0.4562(5) 0.043(2) Uani d U P D 0.494(6) A 2
H H62D 0.2989 0.2363 0.4925 0.051 Uiso calc U P R 0.494(6) A 2
H H62E 0.2567 0.1776 0.421 0.051 Uiso calc U P R 0.494(6) A 2
C C63A 0.3092(5) 0.2356(10) 0.4182(8) 0.065(4) Uani d U P D 0.494(6) A 2
H H63D 0.2847 0.2201 0.366 0.078 Uiso calc U P R 0.494(6) A 2
H H63E 0.3106 0.3027 0.4229 0.078 Uiso calc U P R 0.494(6) A 2
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'
Cl Cl 0.1484 0.1585 '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'
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_site_symmetry_1
_geom_angle
N2 W1 N1 . 111.71(10)
N2 W1 Cl1 . 105.53(8)
N1 W1 Cl1 . 142.77(7)
N2 W1 P2 . 100.52(8)
N1 W1 P2 . 80.15(7)
Cl1 W1 P2 . 93.40(3)
N2 W1 P1 . 106.42(8)
N1 W1 P1 . 78.30(7)
Cl1 W1 P1 . 91.45(3)
P2 W1 P1 . 150.21(3)
N1 C1 C2 . 114.4(3)
C39 B1 C33 . 108.7(3)
C39 B1 C21 . 112.9(3)
C33 B1 C21 . 109.0(3)
C39 B1 C27 . 110.3(3)
C33 B1 C27 . 109.5(3)
C21 B1 C27 . 106.4(3)
C2 P1 C3 . 106.68(16)
C2 P1 C7 . 106.55(15)
C3 P1 C7 . 111.63(16)
C2 P1 W1 . 95.61(10)
C3 P1 W1 . 116.98(11)
C7 P1 W1 . 116.95(11)
C11 N1 C1 . 107.3(2)
C11 N1 W1 . 126.76(19)
C1 N1 W1 . 125.9(2)
C12 P2 C17 . 106.20(15)
C12 P2 C13 . 107.45(14)
C17 P2 C13 . 112.12(14)
C12 P2 W1 . 98.28(10)
C17 P2 W1 . 114.53(11)
C13 P2 W1 . 116.49(10)
C1 C2 P1 . 110.2(2)
N2 N2 W1 2_656 169.7(3)
C9 C7 C8 . 107.4(3)
C9 C7 C10 . 109.1(3)
C8 C7 C10 . 105.9(3)
C9 C7 P1 . 113.9(3)
C8 C7 P1 . 109.0(2)
C10 C7 P1 . 111.2(2)
C4 C3 C5 . 108.6(3)
C4 C3 C6 . 109.1(3)
C5 C3 C6 . 110.3(3)
C4 C3 P1 . 107.5(2)
C5 C3 P1 . 112.3(2)
C6 C3 P1 . 109.0(2)
C11 C12 P2 . 110.0(2)
N1 C11 C12 . 113.9(2)
C15 C13 C14 . 107.8(3)
C15 C13 C16 . 107.9(3)
C14 C13 C16 . 111.4(3)
C15 C13 P2 . 108.1(2)
C14 C13 P2 . 112.2(2)
C16 C13 P2 . 109.3(2)
C20 C17 C18 . 107.6(3)
C20 C17 C19 . 110.2(3)
C18 C17 C19 . 107.9(3)
C20 C17 P2 . 113.3(2)
C18 C17 P2 . 107.1(2)
C19 C17 P2 . 110.5(2)
C22 C21 C26 . 114.6(3)
C22 C21 B1 . 123.9(3)
C26 C21 B1 . 121.1(3)
C23 C22 C21 . 122.8(3)
C24 C23 C22 . 120.8(3)
C23 C24 C25 . 118.6(3)
C24 C25 C26 . 119.8(3)
C25 C26 C21 . 123.3(3)
C32 C27 C28 . 114.9(3)
C32 C27 B1 . 120.8(3)
C28 C27 B1 . 124.2(3)
C29 C28 C27 . 122.6(3)
C30 C29 C28 . 120.2(3)
C31 C30 C29 . 118.9(3)
C30 C31 C32 . 120.3(3)
C31 C32 C27 . 123.0(3)
C38 C33 C34 . 115.3(3)
C38 C33 B1 . 120.8(3)
C34 C33 B1 . 123.7(3)
C35 C34 C33 . 122.7(3)
C36 C35 C34 . 120.0(4)
C35 C36 C37 . 119.2(3)
C36 C37 C38 . 119.8(4)
C37 C38 C33 . 122.9(3)
C44 C39 C40 . 114.3(3)
C44 C39 B1 . 125.3(3)
C40 C39 B1 . 120.4(3)
C41 C40 C39 . 123.4(3)
C42 C41 C40 . 120.2(3)
C43 C42 C41 . 118.6(3)
C42 C43 C44 . 120.7(3)
C43 C44 C39 . 122.9(3)
C45 O1 C45 2_656 110.3(5)
O1 C45 C46 . 107.0(4)
C46 C46 C45 2_656 107.8(3)
C63 O2 C60 . 108.0(7)
O2 C60 C61 . 104.4(8)
C60 C61 C62 . 105.3(9)
C63 C62 C61 . 96.7(10)
O2 C63 C62 . 105.3(9)
C60A O2A C63A . 107.5(8)
O2A C60A C61A . 111.3(9)
C62A C61A C60A . 104.4(8)
C61A C62A C63A . 104.3(8)
O2A C63A C62A . 108.5(9)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
W1 N2 . 1.785(2)
W1 N1 . 1.983(3)
W1 Cl1 . 2.3507(8)
W1 P2 . 2.5269(8)
W1 P1 . 2.5535(8)
C1 N1 . 1.481(4)
C1 C2 . 1.524(4)
B1 C39 . 1.642(5)
B1 C33 . 1.641(5)
B1 C21 . 1.646(5)
B1 C27 . 1.654(5)
P1 C2 . 1.826(3)
P1 C3 . 1.872(4)
P1 C7 . 1.890(3)
N1 C11 . 1.475(4)
P2 C12 . 1.833(3)
P2 C17 . 1.877(3)
P2 C13 . 1.878(3)
N2 N2 2_656 1.277(5)
C7 C9 . 1.528(5)
C7 C8 . 1.537(5)
C7 C10 . 1.539(5)
C6 C3 . 1.552(5)
C5 C3 . 1.540(5)
C4 C3 . 1.520(5)
C12 C11 . 1.533(4)
C13 C15 . 1.527(4)
C13 C14 . 1.532(4)
C13 C16 . 1.534(4)
C18 C17 . 1.536(4)
C17 C20 . 1.521(5)
C17 C19 . 1.544(5)
C21 C22 . 1.400(4)
C21 C26 . 1.405(5)
C22 C23 . 1.385(5)
C23 C24 . 1.379(5)
C24 C25 . 1.388(5)
C25 C26 . 1.389(5)
C27 C32 . 1.400(4)
C27 C28 . 1.402(5)
C28 C29 . 1.390(5)
C29 C30 . 1.382(5)
C30 C31 . 1.375(5)
C31 C32 . 1.385(4)
C33 C38 . 1.401(5)
C33 C34 . 1.401(5)
C34 C35 . 1.393(5)
C35 C36 . 1.380(6)
C36 C37 . 1.392(6)
C37 C38 . 1.391(5)
C39 C44 . 1.400(4)
C39 C40 . 1.406(4)
C40 C41 . 1.385(4)
C41 C42 . 1.380(5)
C42 C43 . 1.378(5)
C43 C44 . 1.391(4)
O1 C45 2_656 1.397(5)
O1 C45 . 1.397(5)
C45 C46 . 1.471(7)
C46 C46 2_656 1.391(11)
O2 C63 . 1.405(10)
O2 C60 . 1.426(10)
C60 C61 . 1.495(11)
C61 C62 . 1.517(12)
C62 C63 . 1.490(12)
O2A C60A . 1.398(11)
O2A C63A . 1.418(12)
C60A C61A . 1.501(11)
C61A C62A . 1.499(11)
C62A C63A . 1.521(11)
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_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
C2 C1 N1 C11 . . 179.5(3)
C2 C1 N1 W1 . . 2.0(4)
N1 C1 C2 P1 . . 29.9(3)
C3 P1 C2 C1 . . -158.7(2)
C7 P1 C2 C1 . . 81.9(2)
W1 P1 C2 C1 . . -38.4(2)
N1 W1 N2 N2 . 2_656 -18.3(8)
Cl1 W1 N2 N2 . 2_656 161.7(8)
P2 W1 N2 N2 . 2_656 -101.8(8)
P1 W1 N2 N2 . 2_656 65.4(8)
C2 P1 C7 C9 . . 76.4(3)
C3 P1 C7 C9 . . -39.7(3)
W1 P1 C7 C9 . . -178.3(2)
C2 P1 C7 C8 . . -43.5(3)
C3 P1 C7 C8 . . -159.6(2)
W1 P1 C7 C8 . . 61.9(3)
C2 P1 C7 C10 . . -159.9(3)
C3 P1 C7 C10 . . 84.0(3)
W1 P1 C7 C10 . . -54.5(3)
C2 P1 C3 C4 . . 72.5(3)
C7 P1 C3 C4 . . -171.5(3)
W1 P1 C3 C4 . . -33.0(3)
C2 P1 C3 C5 . . -46.9(3)
C7 P1 C3 C5 . . 69.1(3)
W1 P1 C3 C5 . . -152.4(2)
C2 P1 C3 C6 . . -169.4(2)
C7 P1 C3 C6 . . -53.4(3)
W1 P1 C3 C6 . . 85.1(3)
C17 P2 C12 C11 . . -86.9(2)
C13 P2 C12 C11 . . 153.0(2)
W1 P2 C12 C11 . . 31.7(2)
C1 N1 C11 C12 . . -157.5(3)
W1 N1 C11 C12 . . 20.0(4)
P2 C12 C11 N1 . . -35.4(3)
C12 P2 C13 C15 . . -45.4(2)
C17 P2 C13 C15 . . -161.7(2)
W1 P2 C13 C15 . . 63.6(2)
C12 P2 C13 C14 . . 73.4(2)
C17 P2 C13 C14 . . -43.0(3)
W1 P2 C13 C14 . . -177.65(19)
C12 P2 C13 C16 . . -162.6(2)
C17 P2 C13 C16 . . 81.1(2)
W1 P2 C13 C16 . . -53.6(2)
C12 P2 C17 C20 . . -41.4(3)
C13 P2 C17 C20 . . 75.7(3)
W1 P2 C17 C20 . . -148.7(2)
C12 P2 C17 C18 . . 77.2(3)
C13 P2 C17 C18 . . -165.7(2)
W1 P2 C17 C18 . . -30.1(3)
C12 P2 C17 C19 . . -165.6(2)
C13 P2 C17 C19 . . -48.5(3)
W1 P2 C17 C19 . . 87.1(2)
C39 B1 C21 C22 . . 124.2(3)
C33 B1 C21 C22 . . 3.3(4)
C27 B1 C21 C22 . . -114.7(3)
C39 B1 C21 C26 . . -62.8(4)
C33 B1 C21 C26 . . 176.2(3)
C27 B1 C21 C26 . . 58.2(4)
C26 C21 C22 C23 . . -0.7(5)
B1 C21 C22 C23 . . 172.7(3)
C21 C22 C23 C24 . . 1.4(5)
C22 C23 C24 C25 . . -0.6(5)
C23 C24 C25 C26 . . -0.9(5)
C24 C25 C26 C21 . . 1.7(5)
C22 C21 C26 C25 . . -0.9(5)
B1 C21 C26 C25 . . -174.5(3)
C39 B1 C27 C32 . . 154.8(3)
C33 B1 C27 C32 . . -85.6(4)
C21 B1 C27 C32 . . 32.1(4)
C39 B1 C27 C28 . . -28.5(4)
C33 B1 C27 C28 . . 91.1(4)
C21 B1 C27 C28 . . -151.2(3)
C32 C27 C28 C29 . . -0.3(5)
B1 C27 C28 C29 . . -177.2(3)
C27 C28 C29 C30 . . 0.3(6)
C28 C29 C30 C31 . . -0.1(6)
C29 C30 C31 C32 . . -0.1(5)
C30 C31 C32 C27 . . 0.1(5)
C28 C27 C32 C31 . . 0.1(5)
B1 C27 C32 C31 . . 177.1(3)
C39 B1 C33 C38 . . -45.6(4)
C21 B1 C33 C38 . . 77.8(4)
C27 B1 C33 C38 . . -166.1(3)
C39 B1 C33 C34 . . 138.7(3)
C21 B1 C33 C34 . . -97.8(4)
C27 B1 C33 C34 . . 18.2(4)
C38 C33 C34 C35 . . -1.8(5)
B1 C33 C34 C35 . . 174.1(3)
C33 C34 C35 C36 . . 0.9(6)
C34 C35 C36 C37 . . 0.1(6)
C35 C36 C37 C38 . . -0.1(6)
C36 C37 C38 C33 . . -0.9(6)
C34 C33 C38 C37 . . 1.8(5)
B1 C33 C38 C37 . . -174.2(3)
C33 B1 C39 C44 . . 134.0(3)
C21 B1 C39 C44 . . 12.9(4)
C27 B1 C39 C44 . . -105.9(3)
C33 B1 C39 C40 . . -46.6(4)
C21 B1 C39 C40 . . -167.7(3)
C27 B1 C39 C40 . . 73.4(4)
C44 C39 C40 C41 . . 2.1(4)
B1 C39 C40 C41 . . -177.4(3)
C39 C40 C41 C42 . . -1.5(5)
C40 C41 C42 C43 . . 0.1(5)
C41 C42 C43 C44 . . 0.5(5)
C42 C43 C44 C39 . . 0.2(5)
C40 C39 C44 C43 . . -1.4(4)
B1 C39 C44 C43 . . 178.0(3)
C45 O1 C45 C46 2_656 . -1.1(4)
O1 C45 C46 C46 . 2_656 2.9(11)
C63 O2 C60 C61 . . 9.0(13)
O2 C60 C61 C62 . . 19.5(15)
C60 C61 C62 C63 . . -37.9(15)
C60 O2 C63 C62 . . -35.0(12)
C61 C62 C63 O2 . . 44.1(13)
C63A O2A C60A C61A . . -11.3(19)
O2A C60A C61A C62A . . -1.4(19)
C60A C61A C62A C63A . . 12.4(15)
C60A O2A C63A C62A . . 19.4(16)
C61A C62A C63A O2A . . -19.9(14)
