#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/59/4075906.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_4075906
loop_
_publ_author_name
'Yeh, Wen-Yann'
'Hsiao, Shu-Ching'
'Peng, Shie-Ming'
'Lee, Gene-Hsiang'
_publ_section_title
;
 Synthesis of the N(CH2CH2NCH(o-C6H4)PPh2)3Ligand and Its Complexation
 with Tungsten Carbonyls To Form a 47-Membered Cryptand-Like
 Metallatricycle
;
_journal_issue                   14
_journal_name_full               Organometallics
_journal_page_first              3365
_journal_paper_doi               10.1021/om050281p
_journal_volume                  24
_journal_year                    2005
_chemical_formula_sum            'C151.5 H158 Cl7 N8 O11.5 P6 W3'
_chemical_formula_weight         3260.38
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 124.3432(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   33.3154(4)
_cell_length_b                   36.4677(4)
_cell_length_c                   28.8983(3)
_cell_measurement_reflns_used    all
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.00
_cell_volume                     28989.0(6)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       'NONIUS COLLECT'
_computing_data_reduction        DENZO-SMN
_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      150(1)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'NONIUS KappaCCD'
_diffrn_measurement_method       'ω 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  0.0654
_diffrn_reflns_av_sigmaI/netI    0.0677
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            73462
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.12
_exptl_absorpt_coefficient_mu    2.632
_exptl_absorpt_correction_T_max  0.888
_exptl_absorpt_correction_T_min  0.383
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             13168
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.030
_refine_diff_density_min         -2.321
_refine_diff_density_rms         0.199
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1578
_refine_ls_number_reflns         25474
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.1202
_refine_ls_R_factor_gt           0.0731
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0964P)²+838.0991P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1898
_refine_ls_wR_factor_ref         0.2347
_reflns_number_gt                16609
_reflns_number_total             25474
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om050281psi20050413_042715.cif
_cod_data_source_block           ic11096
_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.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C151.50 H158 Cl7 N8 O11.50 P6 W3'
_cod_database_code               4075906
loop_
_symmetry_equiv_pos_as_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_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 -0.153118(18) -0.340859(13) -0.076643(18) 0.04551(15) Uani 1 1 d . . .
W2 W -0.34142(2) -0.371379(13) -0.44299(2) 0.05395(17) Uani 1 1 d . . .
W3 W -0.24901(2) -0.570680(14) -0.22609(2) 0.05098(16) Uani 1 1 d . . .
P1 P -0.19340(12) -0.35400(9) -0.02688(12) 0.0466(7) Uani 1 1 d . . .
P2 P -0.39997(12) -0.33221(9) -0.43614(14) 0.0550(8) Uani 1 1 d . . .
P3 P -0.33816(14) -0.57820(10) -0.27259(17) 0.0632(10) Uani 1 1 d . . .
P4 P -0.06343(13) -0.35174(9) 0.00254(13) 0.0548(9) Uani 1 1 d . . .
P5 P -0.30139(12) -0.32216(9) -0.46739(12) 0.0490(8) Uani 1 1 d . . .
P6 P -0.23714(12) -0.61215(9) -0.28886(12) 0.0486(8) Uani 1 1 d . . .
O1 O -0.1312(3) -0.2581(2) -0.0457(4) 0.062(2) Uani 1 1 d . . .
O2 O -0.1288(4) -0.3321(3) -0.1659(4) 0.072(3) Uani 1 1 d . . .
O3 O -0.2488(3) -0.3122(2) -0.1838(3) 0.065(3) Uani 1 1 d . . .
O4 O -0.2630(5) -0.4280(3) -0.4258(4) 0.099(4) Uani 1 1 d . . .
O5 O -0.4061(5) -0.3890(3) -0.5710(4) 0.116(5) Uani 1 1 d . . .
O6 O -0.3789(5) -0.4460(3) -0.4275(5) 0.118(5) Uani 1 1 d . . .
O7 O -0.1427(4) -0.5422(3) -0.1677(4) 0.084(3) Uani 1 1 d . . .
O8 O -0.2360(4) -0.5264(3) -0.1258(4) 0.081(3) Uani 1 1 d . . .
O9 O -0.2079(5) -0.6361(3) -0.1415(4) 0.086(3) Uani 1 1 d . . .
N1 N -0.2548(4) -0.4292(2) -0.2421(4) 0.046(2) Uani 1 1 d . . .
N2 N -0.1113(4) -0.4378(3) -0.2450(4) 0.057(3) Uani 1 1 d . . .
N3 N -0.1670(4) -0.4025(2) -0.0898(4) 0.047(2) Uani 1 1 d . . .
N4 N -0.2976(3) -0.3554(3) -0.3509(4) 0.046(2) Uani 1 1 d . . .
N5 N -0.2816(3) -0.5260(3) -0.2933(4) 0.051(3) Uani 1 1 d . . .
N6 N -0.0462(5) -0.4390(3) -0.0879(4) 0.070(3) Uani 1 1 d . . .
N7 N -0.1584(4) -0.3461(3) -0.3149(5) 0.061(3) Uani 1 1 d . . .
N8 N -0.1725(5) -0.5223(3) -0.3293(5) 0.071(3) Uani 1 1 d . . .
C1 C -0.1392(4) -0.2895(3) -0.0580(5) 0.050(3) Uani 1 1 d . . .
C2 C -0.1333(5) -0.3367(3) -0.1310(4) 0.053(3) Uani 1 1 d . . .
C3 C -0.2156(5) -0.3243(3) -0.1425(5) 0.049(3) Uani 1 1 d . . .
C4 C -0.2913(6) -0.4064(4) -0.4332(6) 0.078(5) Uani 1 1 d . . .
C5 C -0.3821(6) -0.3825(4) -0.5227(6) 0.078(5) Uani 1 1 d . . .
C6 C -0.3651(6) -0.4168(4) -0.4319(5) 0.086(6) Uani 1 1 d . . .
C7 C -0.1817(6) -0.5537(4) -0.1908(5) 0.066(4) Uani 1 1 d . . .
C8 C -0.2449(6) -0.5422(4) -0.1657(6) 0.064(4) Uani 1 1 d . . .
C9 C -0.2240(6) -0.6114(4) -0.1738(5) 0.070(4) Uani 1 1 d . . .
C10 C -0.2379(5) -0.4098(3) -0.1895(5) 0.051(3) Uani 1 1 d . . .
H10A H -0.2560 -0.4188 -0.1739 0.061 Uiso 1 1 calc R . .
H10B H -0.2443 -0.3832 -0.1969 0.061 Uiso 1 1 calc R . .
C11 C -0.1839(4) -0.4161(3) -0.1473(4) 0.047(3) Uani 1 1 d . . .
H11A H -0.1769 -0.4427 -0.1453 0.056 Uiso 1 1 calc R . .
H11B H -0.1656 -0.4033 -0.1600 0.056 Uiso 1 1 calc R . .
C12 C -0.2907(4) -0.4084(3) -0.2917(5) 0.048(3) Uani 1 1 d . . .
H12A H -0.3101 -0.3930 -0.2830 0.058 Uiso 1 1 calc R . .
H12B H -0.3130 -0.4254 -0.3224 0.058 Uiso 1 1 calc R . .
C13 C -0.2643(4) -0.3838(3) -0.3100(4) 0.045(3) Uani 1 1 d . . .
H13I H -0.2363 -0.3717 -0.2767 0.054 Uiso 1 1 calc R . .
H13J H -0.2516 -0.3992 -0.3273 0.054 Uiso 1 1 calc R . .
C14 C -0.2695(5) -0.4669(3) -0.2444(5) 0.052(3) Uani 1 1 d . . .
H14Y H -0.3051 -0.4680 -0.2625 0.063 Uiso 1 1 calc R . .
H14Z H -0.2532 -0.4768 -0.2059 0.063 Uiso 1 1 calc R . .
C15 C -0.2559(5) -0.4895(3) -0.2773(5) 0.048(3) Uani 1 1 d . . .
H15R H -0.2648 -0.4761 -0.3116 0.057 Uiso 1 1 calc R . .
H15S H -0.2203 -0.4936 -0.2545 0.057 Uiso 1 1 calc R . .
C16 C -0.1637(5) -0.4283(4) -0.0579(5) 0.055(3) Uani 1 1 d . . .
H16A H -0.1688 -0.4525 -0.0723 0.066 Uiso 1 1 calc R . .
C17 C -0.1529(5) -0.4247(4) -0.0013(5) 0.060(4) Uani 1 1 d . . .
C18 C -0.1331(6) -0.4558(4) 0.0332(5) 0.074(4) Uani 1 1 d . . .
H18A H -0.1272 -0.4772 0.0192 0.089 Uiso 1 1 calc R . .
C19 C -0.1220(7) -0.4560(4) 0.0870(6) 0.086(5) Uani 1 1 d . . .
H19A H -0.1068 -0.4767 0.1105 0.103 Uiso 1 1 calc R . .
C20 C -0.1332(6) -0.4260(4) 0.1060(6) 0.078(5) Uani 1 1 d . . .
H20A H -0.1264 -0.4263 0.1427 0.094 Uiso 1 1 calc R . .
C21 C -0.1543(5) -0.3950(4) 0.0730(5) 0.062(4) Uani 1 1 d . . .
H21A H -0.1620 -0.3746 0.0870 0.074 Uiso 1 1 calc R . .
C22 C -0.1642(5) -0.3940(3) 0.0195(5) 0.053(3) Uani 1 1 d . . .
C23 C -0.2030(4) -0.3208(3) 0.0138(4) 0.045(3) Uani 1 1 d . . .
C24 C -0.2376(5) -0.3281(4) 0.0261(5) 0.059(3) Uani 1 1 d . . .
H24A H -0.2551 -0.3506 0.0146 0.071 Uiso 1 1 calc R . .
C25 C -0.2463(5) -0.3025(4) 0.0548(5) 0.060(3) Uani 1 1 d . . .
H25A H -0.2702 -0.3071 0.0623 0.072 Uiso 1 1 calc R . .
C26 C -0.2199(5) -0.2703(4) 0.0727(5) 0.061(4) Uani 1 1 d . . .
H26A H -0.2257 -0.2526 0.0924 0.073 Uiso 1 1 calc R . .
C27 C -0.1851(5) -0.2638(4) 0.0617(5) 0.062(4) Uani 1 1 d . . .
H27A H -0.1665 -0.2419 0.0748 0.075 Uiso 1 1 calc R . .
C28 C -0.1772(4) -0.2889(3) 0.0320(4) 0.051(3) Uani 1 1 d . . .
H28A H -0.1536 -0.2839 0.0241 0.061 Uiso 1 1 calc R . .
C29 C -0.2563(5) -0.3706(4) -0.0763(5) 0.057(3) Uani 1 1 d . . .
C30 C -0.2715(6) -0.4061(4) -0.0783(5) 0.068(4) Uani 1 1 d . . .
H30A H -0.2488 -0.4239 -0.0530 0.082 Uiso 1 1 calc R . .
C31 C -0.3185(6) -0.4159(4) -0.1161(6) 0.087(5) Uani 1 1 d . . .
H31A H -0.3283 -0.4404 -0.1164 0.105 Uiso 1 1 calc R . .
C32 C -0.3527(7) -0.3908(6) -0.1545(8) 0.121(8) Uani 1 1 d . . .
H32A H -0.3849 -0.3983 -0.1826 0.145 Uiso 1 1 calc R . .
C33 C -0.3386(6) -0.3554(5) -0.1506(8) 0.101(6) Uani 1 1 d . . .
H33A H -0.3622 -0.3374 -0.1737 0.122 Uiso 1 1 calc R . .
C34 C -0.2910(5) -0.3452(4) -0.1137(6) 0.072(4) Uani 1 1 d . . .
H34A H -0.2815 -0.3206 -0.1136 0.086 Uiso 1 1 calc R . .
C35 C -0.2946(4) -0.3250(3) -0.3256(5) 0.048(3) Uani 1 1 d . . .
H35A H -0.2708 -0.3245 -0.2863 0.058 Uiso 1 1 calc R . .
C36 C -0.3228(4) -0.2917(3) -0.3496(4) 0.044(3) Uani 1 1 d . . .
C37 C -0.3020(4) -0.2596(3) -0.3174(5) 0.050(3) Uani 1 1 d . . .
H37A H -0.2721 -0.2612 -0.2817 0.060 Uiso 1 1 calc R . .
C38 C -0.3240(5) -0.2264(3) -0.3364(5) 0.052(3) Uani 1 1 d . . .
H38A H -0.3088 -0.2050 -0.3145 0.063 Uiso 1 1 calc R . .
C39 C -0.3680(5) -0.2237(4) -0.3872(6) 0.063(4) Uani 1 1 d . . .
H39A H -0.3826 -0.2003 -0.4011 0.076 Uiso 1 1 calc R . .
C40 C -0.3909(5) -0.2545(3) -0.4176(5) 0.056(3) Uani 1 1 d . . .
H40A H -0.4220 -0.2522 -0.4518 0.068 Uiso 1 1 calc R . .
C41 C -0.3705(4) -0.2892(3) -0.4004(5) 0.048(3) Uani 1 1 d . . .
C42 C -0.4163(5) -0.3517(4) -0.3910(6) 0.067(4) Uani 1 1 d . . .
C43 C -0.4439(9) -0.3834(5) -0.4099(9) 0.123(8) Uani 1 1 d . . .
H43A H -0.4512 -0.3942 -0.4438 0.148 Uiso 1 1 calc R . .
C44 C -0.4612(11) -0.4001(7) -0.3814(10) 0.160(12) Uani 1 1 d . . .
H44A H -0.4817 -0.4211 -0.3964 0.191 Uiso 1 1 calc R . .
C45 C -0.4478(12) -0.3853(8) -0.3302(11) 0.186(15) Uani 1 1 d . . .
H45A H -0.4571 -0.3970 -0.3082 0.223 Uiso 1 1 calc R . .
C46 C -0.4211(9) -0.3537(7) -0.3117(8) 0.136(10) Uani 1 1 d . . .
H46A H -0.4139 -0.3427 -0.2781 0.163 Uiso 1 1 calc R . .
C47 C -0.4039(7) -0.3371(5) -0.3410(7) 0.090(5) Uani 1 1 d . . .
H47A H -0.3839 -0.3159 -0.3263 0.108 Uiso 1 1 calc R . .
C48 C -0.4601(5) -0.3180(4) -0.4943(6) 0.065(4) Uani 1 1 d . . .
C49 C -0.4905(5) -0.2996(4) -0.4833(7) 0.083(5) Uani 1 1 d . . .
H49A H -0.4796 -0.2948 -0.4456 0.100 Uiso 1 1 calc R . .
C50 C -0.5372(6) -0.2880(4) -0.5272(10) 0.121(9) Uani 1 1 d . . .
H50A H -0.5390 -0.2611 -0.5243 0.145 Uiso 1 1 calc R . .
H50B H -0.5611 -0.2991 -0.5214 0.145 Uiso 1 1 calc R . .
C51 C -0.5515(7) -0.2965(6) -0.5829(10) 0.157(14) Uani 1 1 d . . .
H51A H -0.5825 -0.2886 -0.6136 0.189 Uiso 1 1 calc R . .
C52 C -0.5225(7) -0.3154(6) -0.5936(9) 0.140(11) Uani 1 1 d . . .
H52A H -0.5329 -0.3213 -0.6308 0.168 Uiso 1 1 calc R . .
C53 C -0.4781(6) -0.3255(5) -0.5491(6) 0.090(6) Uani 1 1 d . . .
H53A H -0.4577 -0.3388 -0.5565 0.108 Uiso 1 1 calc R . .
C54 C -0.3184(5) -0.5257(3) -0.3442(5) 0.064(4) Uani 1 1 d . . .
H54A H -0.3225 -0.5045 -0.3656 0.077 Uiso 1 1 calc R . .
C55 C -0.3560(5) -0.5554(4) -0.3738(5) 0.064(4) Uani 1 1 d . . .
C56 C -0.3806(5) -0.5553(4) -0.4316(6) 0.081(5) Uani 1 1 d . . .
H56A H -0.3752 -0.5360 -0.4495 0.097 Uiso 1 1 calc R . .
C57 C -0.4141(5) -0.5841(5) -0.4647(6) 0.086(6) Uani 1 1 d . . .
H57A H -0.4308 -0.5844 -0.5043 0.103 Uiso 1 1 calc R . .
C58 C -0.4212(6) -0.6113(4) -0.4368(7) 0.083(5) Uani 1 1 d . . .
H58A H -0.4418 -0.6314 -0.4574 0.099 Uiso 1 1 calc R . .
C59 C -0.3993(5) -0.6098(4) -0.3804(6) 0.074(4) Uani 1 1 d . . .
H59A H -0.4065 -0.6283 -0.3629 0.089 Uiso 1 1 calc R . .
C60 C -0.3663(5) -0.5819(4) -0.3469(6) 0.060(4) Uani 1 1 d . . .
C61 C -0.3684(5) -0.5376(4) -0.2679(7) 0.074(4) Uani 1 1 d . . .
C62 C -0.4000(6) -0.5165(6) -0.3108(8) 0.121(9) Uani 1 1 d . . .
H62A H -0.4095 -0.5226 -0.3476 0.146 Uiso 1 1 calc R . .
C63 C -0.4196(10) -0.4848(7) -0.3018(10) 0.190(16) Uani 1 1 d . . .
H63A H -0.4405 -0.4685 -0.3316 0.227 Uiso 1 1 calc R . .
C64 C -0.4071(9) -0.4787(6) -0.2492(9) 0.150(11) Uani 1 1 d . . .
H64A H -0.4201 -0.4577 -0.2427 0.180 Uiso 1 1 calc R . .
C65 C -0.3777(7) -0.5003(6) -0.2057(9) 0.109(7) Uani 1 1 d . . .
H65A H -0.3714 -0.4958 -0.1698 0.131 Uiso 1 1 calc R . .
C66 C -0.3576(6) -0.5282(4) -0.2144(7) 0.083(5) Uani 1 1 d . . .
H66A H -0.3347 -0.5427 -0.1832 0.100 Uiso 1 1 calc R . .
C67 C -0.3685(6) -0.6131(4) -0.2543(8) 0.080(5) Uani 1 1 d . . .
C68 C -0.4192(7) -0.6131(5) -0.2848(10) 0.124(9) Uani 1 1 d . . .
H68A H -0.4325 -0.6199 -0.3241 0.148 Uiso 1 1 calc R . .
H68B H -0.4305 -0.5879 -0.2850 0.148 Uiso 1 1 calc R . .
C69 C -0.4386(8) -0.6387(6) -0.2621(11) 0.118(8) Uani 1 1 d . . .
H69A H -0.4728 -0.6409 -0.2809 0.141 Uiso 1 1 calc R . .
C70 C -0.4089(9) -0.6592(5) -0.2149(10) 0.114(8) Uani 1 1 d . . .
H70A H -0.4229 -0.6754 -0.2019 0.137 Uiso 1 1 calc R . .
C71 C -0.3584(9) -0.6569(4) -0.1855(9) 0.101(7) Uani 1 1 d . . .
H71A H -0.3385 -0.6708 -0.1522 0.121 Uiso 1 1 calc R . .
C72 C -0.3371(8) -0.6342(4) -0.2050(8) 0.097(6) Uani 1 1 d . . .
H72A H -0.3167 -0.6498 -0.2121 0.116 Uiso 1 1 calc R . .
H72B H -0.3149 -0.6171 -0.1745 0.116 Uiso 1 1 calc R . .
C73 C -0.0963(6) -0.4488(4) -0.1877(5) 0.066(4) Uani 1 1 d . . .
H73A H -0.1253 -0.4485 -0.1863 0.079 Uiso 1 1 calc R . .
H73B H -0.0839 -0.4743 -0.1807 0.079 Uiso 1 1 calc R . .
C74 C -0.0586(6) -0.4251(4) -0.1425(5) 0.065(4) Uani 1 1 d . . .
H74A H -0.0708 -0.3996 -0.1481 0.078 Uiso 1 1 calc R . .
H74B H -0.0293 -0.4251 -0.1432 0.078 Uiso 1 1 calc R . .
C75 C -0.1309(5) -0.3999(3) -0.2566(5) 0.056(3) Uani 1 1 d . . .
H75A H -0.1058 -0.3835 -0.2271 0.068 Uiso 1 1 calc R . .
H75B H -0.1593 -0.3994 -0.2540 0.068 Uiso 1 1 calc R . .
C76 C -0.1463(5) -0.3849(4) -0.3131(5) 0.060(3) Uani 1 1 d . . .
H76A H -0.1195 -0.3876 -0.3184 0.072 Uiso 1 1 calc R . .
H76B H -0.1749 -0.3985 -0.3434 0.072 Uiso 1 1 calc R . .
C77 C -0.1495(5) -0.4623(4) -0.2875(5) 0.060(3) Uani 1 1 d . . .
H77A H -0.1592 -0.4539 -0.3251 0.072 Uiso 1 1 calc R . .
H77B H -0.1784 -0.4603 -0.2860 0.072 Uiso 1 1 calc R . .
C78 C -0.1344(6) -0.5032(3) -0.2806(6) 0.065(4) Uani 1 1 d . . .
H78A H -0.1033 -0.5057 -0.2774 0.078 Uiso 1 1 calc R . .
H78B H -0.1300 -0.5135 -0.2463 0.078 Uiso 1 1 calc R . .
C79 C -0.0563(5) -0.4182(4) -0.0603(5) 0.062(4) Uani 1 1 d . . .
H79A H -0.0729 -0.3959 -0.0770 0.074 Uiso 1 1 calc R . .
C80 C -0.0435(5) -0.4270(4) -0.0040(5) 0.064(4) Uani 1 1 d . . .
C81 C -0.0269(6) -0.4615(4) 0.0177(6) 0.074(4) Uani 1 1 d . . .
H81A H -0.0277 -0.4803 -0.0055 0.089 Uiso 1 1 calc R . .
C82 C -0.0089(7) -0.4690(5) 0.0733(6) 0.094(6) Uani 1 1 d . . .
H82A H 0.0021 -0.4931 0.0876 0.113 Uiso 1 1 calc R . .
C83 C -0.0068(6) -0.4427(4) 0.1072(6) 0.084(5) Uani 1 1 d . . .
H83A H 0.0058 -0.4483 0.1452 0.101 Uiso 1 1 calc R . .
C84 C -0.0230(5) -0.4073(5) 0.0871(5) 0.073(4) Uani 1 1 d . . .
H84A H -0.0213 -0.3889 0.1114 0.088 Uiso 1 1 calc R . .
C85 C -0.0418(5) -0.3989(4) 0.0308(5) 0.068(4) Uani 1 1 d . . .
C86 C -0.0426(5) -0.3232(4) 0.0646(5) 0.065(4) Uani 1 1 d . . .
C87 C -0.0656(5) -0.3269(5) 0.0926(5) 0.075(5) Uani 1 1 d . . .
H87A H -0.0899 -0.3452 0.0807 0.091 Uiso 1 1 calc R . .
C88 C -0.0534(6) -0.3037(5) 0.1385(6) 0.089(6) Uani 1 1 d . . .
H88A H -0.0685 -0.3068 0.1580 0.107 Uiso 1 1 calc R . .
C89 C -0.0193(6) -0.2769(5) 0.1538(7) 0.103(7) Uani 1 1 d . . .
H89A H -0.0118 -0.2608 0.1835 0.123 Uiso 1 1 calc R . .
C90 C 0.0048(7) -0.2725(5) 0.1270(7) 0.095(6) Uani 1 1 d . . .
H90A H 0.0289 -0.2541 0.1390 0.114 Uiso 1 1 calc R . .
C91 C -0.0071(5) -0.2957(4) 0.0826(6) 0.078(5) Uani 1 1 d . . .
H91A H 0.0090 -0.2930 0.0642 0.093 Uiso 1 1 calc R . .
C92 C -0.0189(5) -0.3380(4) -0.0123(5) 0.060(4) Uani 1 1 d . . .
C93 C 0.0260(5) -0.3558(4) 0.0112(6) 0.071(4) Uani 1 1 d . . .
H93A H 0.0329 -0.3770 0.0337 0.085 Uiso 1 1 calc R . .
C94 C 0.0600(6) -0.3436(5) 0.0025(8) 0.093(6) Uani 1 1 d . . .
H94A H 0.0902 -0.3559 0.0185 0.111 Uiso 1 1 calc R . .
C95 C 0.0493(6) -0.3131(5) -0.0299(8) 0.091(5) Uani 1 1 d . . .
H95A H 0.0732 -0.3041 -0.0352 0.110 Uiso 1 1 calc R . .
C96 C 0.0065(5) -0.2952(5) -0.0549(7) 0.080(5) Uani 1 1 d . . .
H96A H -0.0001 -0.2745 -0.0782 0.096 Uiso 1 1 calc R . .
C97 C -0.0275(5) -0.3078(4) -0.0456(6) 0.072(4) Uani 1 1 d . . .
H97A H -0.0577 -0.2953 -0.0626 0.086 Uiso 1 1 calc R . .
C98 C -0.2019(4) -0.3377(3) -0.3526(5) 0.049(3) Uani 1 1 d . . .
H98A H -0.2237 -0.3565 -0.3762 0.059 Uiso 1 1 calc R . .
C99 C -0.2202(4) -0.2998(4) -0.3612(5) 0.054(3) Uani 1 1 d . . .
C100 C -0.1931(5) -0.2733(4) -0.3178(5) 0.057(3) Uani 1 1 d . . .
H10C H -0.1652 -0.2807 -0.2827 0.068 Uiso 1 1 calc R . .
C101 C -0.2070(5) -0.2369(4) -0.3263(5) 0.061(4) Uani 1 1 d . . .
H10D H -0.1888 -0.2194 -0.2973 0.073 Uiso 1 1 calc R . .
C102 C -0.2477(4) -0.2259(3) -0.3774(5) 0.052(3) Uani 1 1 d . . .
H10E H -0.2571 -0.2009 -0.3838 0.063 Uiso 1 1 calc R . .
C103 C -0.2750(5) -0.2516(3) -0.4195(5) 0.052(3) Uani 1 1 d . . .
H10F H -0.3029 -0.2435 -0.4541 0.062 Uiso 1 1 calc R . .
C104 C -0.2629(4) -0.2889(3) -0.4129(5) 0.050(3) Uani 1 1 d . . .
C105 C -0.2614(6) -0.3395(4) -0.4881(6) 0.066(4) Uani 1 1 d . . .
C106 C -0.2187(6) -0.3229(5) -0.4718(6) 0.075(4) Uani 1 1 d . . .
H10G H -0.2071 -0.3028 -0.4464 0.090 Uiso 1 1 calc R . .
C107 C -0.1922(7) -0.3353(6) -0.4921(7) 0.097(6) Uani 1 1 d . . .
H10H H -0.1622 -0.3239 -0.4800 0.116 Uiso 1 1 calc R . .
C108 C -0.2081(8) -0.3631(6) -0.5285(7) 0.109(8) Uani 1 1 d . . .
H10I H -0.1893 -0.3716 -0.5416 0.131 Uiso 1 1 calc R . .
C109 C -0.2520(9) -0.3795(5) -0.5468(7) 0.107(7) Uani 1 1 d . . .
H10J H -0.2638 -0.3988 -0.5734 0.128 Uiso 1 1 calc R . .
C110 C -0.2788(6) -0.3681(4) -0.5268(6) 0.073(4) Uani 1 1 d . . .
H11C H -0.3089 -0.3796 -0.5393 0.087 Uiso 1 1 calc R . .
C111 C -0.3417(4) -0.2926(3) -0.5282(5) 0.046(3) Uani 1 1 d . . .
C112 C -0.3291(6) -0.2782(4) -0.5632(6) 0.073(4) Uani 1 1 d . . .
H11D H -0.2978 -0.2831 -0.5551 0.088 Uiso 1 1 calc R . .
C113 C -0.3613(5) -0.2573(4) -0.6089(6) 0.072(4) Uani 1 1 d . . .
H11E H -0.3522 -0.2483 -0.6326 0.087 Uiso 1 1 calc R . .
C114 C -0.4063(5) -0.2491(3) -0.6209(5) 0.057(3) Uani 1 1 d . . .
H11F H -0.4283 -0.2339 -0.6519 0.069 Uiso 1 1 calc R . .
C115 C -0.4180(6) -0.2628(5) -0.5880(7) 0.084(5) Uani 1 1 d . . .
H11G H -0.4495 -0.2578 -0.5966 0.101 Uiso 1 1 calc R . .
C116 C -0.3869(5) -0.2840(4) -0.5417(6) 0.074(4) Uani 1 1 d . . .
H11H H -0.3971 -0.2928 -0.5190 0.089 Uiso 1 1 calc R . .
C117 C -0.1974(5) -0.5446(4) -0.3226(5) 0.059(3) Uani 1 1 d . . .
H11I H -0.1892 -0.5483 -0.2856 0.070 Uiso 1 1 calc R . .
C118 C -0.2388(5) -0.5657(3) -0.3685(5) 0.058(3) Uani 1 1 d . . .
C119 C -0.2552(6) -0.5540(4) -0.4231(5) 0.072(4) Uani 1 1 d . . .
H11J H -0.2404 -0.5336 -0.4284 0.086 Uiso 1 1 calc R . .
C120 C -0.2932(6) -0.5727(4) -0.4690(6) 0.076(5) Uani 1 1 d . . .
H12C H -0.3054 -0.5645 -0.5059 0.091 Uiso 1 1 calc R . .
C121 C -0.3133(6) -0.6035(4) -0.4610(5) 0.073(4) Uani 1 1 d . . .
H12D H -0.3391 -0.6161 -0.4927 0.088 Uiso 1 1 calc R . .
C122 C -0.2960(5) -0.6160(4) -0.4071(5) 0.062(4) Uani 1 1 d . . .
H12E H -0.3099 -0.6373 -0.4027 0.075 Uiso 1 1 calc R . .
C123 C -0.2585(5) -0.5976(4) -0.3595(5) 0.054(3) Uani 1 1 d . . .
C124 C -0.1732(5) -0.6246(3) -0.2605(5) 0.054(3) Uani 1 1 d . . .
C125 C -0.1567(5) -0.6289(4) -0.2944(6) 0.058(3) Uani 1 1 d . . .
H12F H -0.1784 -0.6249 -0.3335 0.070 Uiso 1 1 calc R . .
C126 C -0.1093(5) -0.6388(4) -0.2724(6) 0.071(4) Uani 1 1 d . . .
H12G H -0.0983 -0.6409 -0.2963 0.086 Uiso 1 1 calc R . .
C127 C -0.0778(5) -0.6457(5) -0.2161(6) 0.077(4) Uani 1 1 d . . .
H12H H -0.0450 -0.6522 -0.2011 0.092 Uiso 1 1 calc R . .
C128 C -0.0934(5) -0.6433(4) -0.1819(6) 0.078(5) Uani 1 1 d . . .
H12I H -0.0720 -0.6494 -0.1433 0.094 Uiso 1 1 calc R . .
C129 C -0.1415(5) -0.6317(4) -0.2031(5) 0.065(4) Uani 1 1 d . . .
H12J H -0.1520 -0.6287 -0.1788 0.078 Uiso 1 1 calc R . .
C130 C -0.2632(5) -0.6582(3) -0.3017(5) 0.051(3) Uani 1 1 d . . .
C131 C -0.2982(5) -0.6660(3) -0.2912(5) 0.054(3) Uani 1 1 d . . .
H13K H -0.3076 -0.6473 -0.2763 0.065 Uiso 1 1 calc R . .
C132 C -0.3196(5) -0.7002(4) -0.3019(5) 0.059(3) Uani 1 1 d . . .
H13L H -0.3435 -0.7048 -0.2944 0.071 Uiso 1 1 calc R . .
C133 C -0.3063(5) -0.7271(4) -0.3230(5) 0.060(3) Uani 1 1 d . . .
H13M H -0.3217 -0.7504 -0.3312 0.072 Uiso 1 1 calc R . .
C134 C -0.2711(5) -0.7214(4) -0.3329(6) 0.061(3) Uani 1 1 d . . .
H13N H -0.2617 -0.7406 -0.3471 0.073 Uiso 1 1 calc R . .
C135 C -0.2492(5) -0.6872(3) -0.3219(5) 0.057(3) Uani 1 1 d . . .
H13O H -0.2244 -0.6832 -0.3281 0.068 Uiso 1 1 calc R . .
C136 C -0.6157(8) -0.2369(4) -0.2738(12) 0.164(10) Uiso 1 1 d D . .
H13A H -0.6325 -0.2186 -0.3044 0.196 Uiso 1 1 calc R . .
H13B H -0.5949 -0.2236 -0.2379 0.196 Uiso 1 1 calc R . .
Cl1 Cl -0.5812(3) -0.2651(3) -0.2846(4) 0.191(3) Uiso 1 1 d D . .
Cl2 Cl -0.6572(4) -0.2634(3) -0.2721(4) 0.201(4) Uiso 1 1 d D . .
C137 C -0.5000 -0.4589(12) -0.7500 0.171(16) Uiso 1 2 d S . .
H13C H -0.5215 -0.4748 -0.7452 0.205 Uiso 0.50 1 calc PR . .
H13D H -0.4785 -0.4748 -0.7548 0.205 Uiso 0.50 1 calc PR . .
Cl3 Cl -0.4647(6) -0.4309(4) -0.6904(7) 0.298(7) Uiso 1 1 d . . .
C138 C 0.0000 -0.5501(11) 0.2500 0.146(13) Uiso 1 2 d S . .
H13E H -0.0264 -0.5660 0.2449 0.176 Uiso 0.50 1 calc PR . .
H13F H 0.0264 -0.5660 0.2551 0.176 Uiso 0.50 1 calc PR . .
Cl4 Cl -0.0212(8) -0.5225(6) 0.1941(8) 0.386(10) Uiso 1 1 d . . .
C139 C -0.5953(9) -0.3087(6) -0.4479(11) 0.164(10) Uiso 1 1 d D . .
H13G H -0.5870 -0.2829 -0.4350 0.197 Uiso 1 1 calc R . .
H13H H -0.6149 -0.3089 -0.4894 0.197 Uiso 1 1 calc R . .
Cl5 Cl -0.6272(6) -0.3280(5) -0.4243(8) 0.359(9) Uiso 1 1 d D . .
Cl6 Cl -0.5431(7) -0.3340(7) -0.4215(11) 0.483(14) Uiso 1 1 d D . .
Cl7 Cl -0.5262(6) -0.1955(4) -0.7364(7) 0.156(5) Uiso 0.50 1 d PD . 1
Cl8 Cl -0.5641(6) -0.2512(4) -0.7034(7) 0.152(5) Uiso 0.50 1 d P A 1
O10 O -0.5047(5) -0.1911(4) -0.6830(6) 0.038(3) Uiso 0.50 1 d P B 2
C140 C -0.5496(8) -0.2444(6) -0.7219(9) 0.037(5) Uiso 0.50 1 d P B 2
H14A H -0.5803 -0.2576 -0.7383 0.056 Uiso 0.50 1 calc PR B 2
H14B H -0.5239 -0.2572 -0.6881 0.056 Uiso 0.50 1 calc PR B 2
H14C H -0.5410 -0.2432 -0.7491 0.056 Uiso 0.50 1 calc PR B 2
C141 C -0.5550(6) -0.2062(5) -0.7066(8) 0.094(5) Uiso 1 1 d D B 2
H14D H -0.5627 -0.2064 -0.6781 0.113 Uiso 0.50 1 calc PR B 2
H14E H -0.5803 -0.1922 -0.7399 0.113 Uiso 0.50 1 calc PR B 2
H15T H -0.5627 -0.2064 -0.6781 0.113 Uiso 0.50 1 calc PR B 1
H15U H -0.5803 -0.1922 -0.7399 0.113 Uiso 0.50 1 calc PR B 1
C142 C -0.5025(10) -0.1559(7) -0.6786(12) 0.061(7) Uiso 0.50 1 d P B 2
H14F H -0.5194 -0.1481 -0.6610 0.073 Uiso 0.50 1 calc PR B 2
H14G H -0.5202 -0.1451 -0.7167 0.073 Uiso 0.50 1 calc PR B 2
C143 C -0.4469(10) -0.1391(8) -0.6418(12) 0.069(8) Uiso 0.50 1 d P B 2
H14H H -0.4483 -0.1123 -0.6406 0.104 Uiso 0.50 1 calc PR B 2
H14I H -0.4299 -0.1461 -0.6593 0.104 Uiso 0.50 1 calc PR B 2
H14J H -0.4292 -0.1489 -0.6035 0.104 Uiso 0.50 1 calc PR B 2
C144 C -0.7259(9) -0.5150(8) -0.4628(12) 0.161(10) Uiso 1 1 d D . .
H14K H -0.7497 -0.5346 -0.4830 0.242 Uiso 1 1 calc R . .
H14L H -0.7387 -0.4920 -0.4837 0.242 Uiso 1 1 calc R . .
H14M H -0.7194 -0.5121 -0.4255 0.242 Uiso 1 1 calc R . .
C145 C -0.6783(7) -0.5250(6) -0.4570(11) 0.147(9) Uiso 1 1 d D . .
H14N H -0.6644 -0.5479 -0.4354 0.177 Uiso 1 1 calc R . .
H14O H -0.6841 -0.5281 -0.4944 0.177 Uiso 1 1 calc R . .
C146 C -0.6447(5) -0.4931(4) -0.4264(6) 0.066(4) Uiso 1 1 d D . .
H14P H -0.6376 -0.4911 -0.3883 0.079 Uiso 1 1 calc R . .
H14Q H -0.6602 -0.4700 -0.4468 0.079 Uiso 1 1 calc R . .
C147 C -0.5977(7) -0.4995(8) -0.4227(13) 0.180(12) Uiso 1 1 d D . .
H14R H -0.6029 -0.4987 -0.4599 0.215 Uiso 1 1 calc R . .
H14S H -0.5819 -0.5229 -0.4038 0.215 Uiso 1 1 calc R . .
C148 C -0.5689(11) -0.4661(7) -0.3866(13) 0.188(13) Uiso 1 1 d D . .
H14T H -0.5580 -0.4745 -0.3486 0.225 Uiso 1 1 calc R . .
H14U H -0.5393 -0.4672 -0.3869 0.225 Uiso 1 1 calc R . .
C149 C -0.5745(10) -0.4248(6) -0.3825(12) 0.157(10) Uiso 1 1 d D . .
H14V H -0.5444 -0.4150 -0.3496 0.236 Uiso 1 1 calc R . .
H14W H -0.6016 -0.4203 -0.3790 0.236 Uiso 1 1 calc R . .
H14X H -0.5809 -0.4128 -0.4164 0.236 Uiso 1 1 calc R . .
C150 C -0.5109(13) -0.5097(8) -0.5285(8) 0.222(16) Uiso 1 1 d D . .
H15A H -0.4984 -0.5348 -0.5258 0.267 Uiso 1 1 calc R . .
H15B H -0.5468 -0.5088 -0.5536 0.267 Uiso 1 1 calc R . .
C151 C -0.4849(13) -0.4796(8) -0.5392(15) 0.205(14) Uiso 1 1 d D . .
H15C H -0.4725 -0.4942 -0.5575 0.246 Uiso 1 1 calc R . .
H15D H -0.4560 -0.4757 -0.5006 0.246 Uiso 1 1 calc R . .
C152 C -0.4891(9) -0.4413(6) -0.5649(11) 0.141(9) Uiso 1 1 d D . .
H15E H -0.4572 -0.4339 -0.5561 0.211 Uiso 1 1 calc R . .
H15F H -0.5002 -0.4234 -0.5491 0.211 Uiso 1 1 calc R . .
H15G H -0.5125 -0.4425 -0.6056 0.211 Uiso 1 1 calc R . .
O11 O -0.5000 -0.4288(7) -0.2500 0.161(9) Uiso 1 2 d S . .
O12 O 0.0000 -0.4319(10) 0.2500 0.216(14) Uiso 1 2 d S . .
O13 O -0.9052(14) -0.5913(10) -0.5494(16) 0.160(13) Uiso 0.50 1 d P C 1
O14 O -0.9035(7) -0.5429(6) -0.5515(9) 0.082(6) Uiso 0.50 1 d PD D 2
C153 C -0.8432(13) -0.5560(10) -0.5679(13) 0.087(10) Uiso 0.50 1 d PD D 2
H15H H -0.8105 -0.5654 -0.5528 0.131 Uiso 0.50 1 calc PR D 2
H15I H -0.8450 -0.5302 -0.5785 0.131 Uiso 0.50 1 calc PR D 2
H15J H -0.8670 -0.5703 -0.6010 0.131 Uiso 0.50 1 calc PR D 2
C154 C -0.8543(10) -0.5591(11) -0.5231(13) 0.108(12) Uiso 0.50 1 d PD D 2
H15K H -0.8542 -0.5850 -0.5128 0.130 Uiso 0.50 1 calc PR D 2
H15L H -0.8304 -0.5451 -0.4889 0.130 Uiso 0.50 1 calc PR D 2
C155 C -0.9308(9) -0.5568(9) -0.5286(9) 0.083(9) Uiso 0.50 1 d PD D 2
H15M H -0.9409 -0.5825 -0.5401 0.099 Uiso 0.50 1 calc PR D 2
H15N H -0.9601 -0.5417 -0.5420 0.099 Uiso 0.50 1 calc PR D 2
C156 C -0.8957(9) -0.5540(7) -0.4651(8) 0.054(6) Uiso 0.50 1 d PD D 2
H15O H -0.9118 -0.5626 -0.4474 0.081 Uiso 0.50 1 calc PR D 2
H15P H -0.8856 -0.5284 -0.4546 0.081 Uiso 0.50 1 calc PR D 2
H15Q H -0.8670 -0.5692 -0.4526 0.081 Uiso 0.50 1 calc PR D 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'
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
C1 W1 C3 85.8(5) . .
C1 W1 C2 90.7(5) . .
C3 W1 C2 81.7(5) . .
C1 W1 N3 174.4(4) . .
C3 W1 N3 97.9(4) . .
C2 W1 N3 94.0(4) . .
C1 W1 P1 98.5(4) . .
C3 W1 P1 89.8(4) . .
C2 W1 P1 167.1(4) . .
N3 W1 P1 77.5(2) . .
C1 W1 P4 85.8(4) . .
C3 W1 P4 167.2(4) . .
C2 W1 P4 88.8(4) . .
N3 W1 P4 91.2(3) . .
P1 W1 P4 100.93(11) . .
C6 W2 C5 86.6(6) . .
C6 W2 C4 79.4(8) . .
C5 W2 C4 90.2(6) . .
C6 W2 N4 94.5(5) . .
C5 W2 N4 176.1(6) . .
C4 W2 N4 93.7(5) . .
C6 W2 P2 93.8(6) . .
C5 W2 P2 99.1(5) . .
C4 W2 P2 168.2(4) . .
N4 W2 P2 77.1(3) . .
C6 W2 P5 165.6(6) . .
C5 W2 P5 86.8(5) . .
C4 W2 P5 87.9(5) . .
N4 W2 P5 93.0(2) . .
P2 W2 P5 99.85(11) . .
C9 W3 C7 88.5(7) . .
C9 W3 C8 86.0(5) . .
C7 W3 C8 83.4(6) . .
C9 W3 N5 175.5(5) . .
C7 W3 N5 94.1(5) . .
C8 W3 N5 97.9(5) . .
C9 W3 P3 101.2(5) . .
C7 W3 P3 168.0(5) . .
C8 W3 P3 90.1(5) . .
N5 W3 P3 76.7(3) . .
C9 W3 P6 85.9(4) . .
C7 W3 P6 88.1(4) . .
C8 W3 P6 168.4(4) . .
N5 W3 P6 90.5(2) . .
P3 W3 P6 99.60(11) . .
C23 P1 C22 105.4(5) . .
C23 P1 C29 100.3(6) . .
C22 P1 C29 101.9(6) . .
C23 P1 W1 125.8(4) . .
C22 P1 W1 109.6(4) . .
C29 P1 W1 111.1(4) . .
C48 P2 C42 98.9(7) . .
C48 P2 C41 103.7(6) . .
C42 P2 C41 102.3(6) . .
C48 P2 W2 126.1(6) . .
C42 P2 W2 113.2(5) . .
C41 P2 W2 109.8(4) . .
C60 P3 C61 102.1(7) . .
C60 P3 C67 106.5(8) . .
C61 P3 C67 96.9(7) . .
C60 P3 W3 108.2(5) . .
C61 P3 W3 114.1(5) . .
C67 P3 W3 126.2(7) . .
C92 P4 C86 99.5(7) . .
C92 P4 C85 101.0(7) . .
C86 P4 C85 104.8(6) . .
C92 P4 W1 116.0(4) . .
C86 P4 W1 113.0(4) . .
C85 P4 W1 120.0(5) . .
C104 P5 C111 102.4(5) . .
C104 P5 C105 102.9(7) . .
C111 P5 C105 99.3(6) . .
C104 P5 W2 116.8(4) . .
C111 P5 W2 117.3(4) . .
C105 P5 W2 115.5(5) . .
C123 P6 C130 101.5(6) . .
C123 P6 C124 101.0(6) . .
C130 P6 C124 99.2(6) . .
C123 P6 W3 120.3(4) . .
C130 P6 W3 116.1(4) . .
C124 P6 W3 115.5(4) . .
C14 N1 C12 112.4(10) . .
C14 N1 C10 115.0(9) . .
C12 N1 C10 112.8(9) . .
C77 N2 C75 108.3(10) . .
C77 N2 C73 110.8(11) . .
C75 N2 C73 109.2(9) . .
C16 N3 C11 112.4(10) . .
C16 N3 W1 132.6(8) . .
C11 N3 W1 115.0(7) . .
C35 N4 C13 111.2(9) . .
C35 N4 W2 132.1(8) . .
C13 N4 W2 116.7(7) . .
C54 N5 C15 110.8(11) . .
C54 N5 W3 132.2(9) . .
C15 N5 W3 117.0(7) . .
C79 N6 C74 116.7(11) . .
C98 N7 C76 115.2(12) . .
C117 N8 C78 117.4(12) . .
O1 C1 W1 178.0(11) . .
O2 C2 W1 170.0(12) . .
O3 C3 W1 170.4(12) . .
O4 C4 W2 175.9(16) . .
O5 C5 W2 178.9(18) . .
O6 C6 W2 175.2(18) . .
O7 C7 W3 175.1(13) . .
O8 C8 W3 171.1(14) . .
O9 C9 W3 178.8(15) . .
N1 C10 C11 110.3(10) . .
N3 C11 C10 111.9(10) . .
N1 C12 C13 109.2(9) . .
N4 C13 C12 111.2(9) . .
N1 C14 C15 109.2(10) . .
N5 C15 C14 110.6(10) . .
N3 C16 C17 127.3(12) . .
C18 C17 C22 117.9(11) . .
C18 C17 C16 116.2(12) . .
C22 C17 C16 125.8(11) . .
C19 C18 C17 121.7(13) . .
C20 C19 C18 119.2(13) . .
C19 C20 C21 121.4(13) . .
C22 C21 C20 120.1(12) . .
C21 C22 C17 119.7(11) . .
C21 C22 P1 122.0(10) . .
C17 C22 P1 118.3(9) . .
C28 C23 C24 119.5(11) . .
C28 C23 P1 120.6(10) . .
C24 C23 P1 119.9(9) . .
C25 C24 C23 120.1(13) . .
C26 C25 C24 119.6(13) . .
C25 C26 C27 120.0(12) . .
C28 C27 C26 120.5(13) . .
C23 C28 C27 120.3(13) . .
C30 C29 C34 117.9(13) . .
C30 C29 P1 124.6(11) . .
C34 C29 P1 117.6(10) . .
C31 C30 C29 120.6(14) . .
C30 C31 C32 121.5(15) . .
C33 C32 C31 118.1(16) . .
C32 C33 C34 121.1(17) . .
C33 C34 C29 120.6(15) . .
N4 C35 C36 128.5(10) . .
C37 C36 C41 118.1(11) . .
C37 C36 C35 115.8(10) . .
C41 C36 C35 126.0(10) . .
C38 C37 C36 121.4(11) . .
C37 C38 C39 120.2(12) . .
C40 C39 C38 120.0(12) . .
C39 C40 C41 122.5(12) . .
C40 C41 C36 117.4(11) . .
C40 C41 P2 125.5(10) . .
C36 C41 P2 117.1(9) . .
C47 C42 C43 118.8(16) . .
C47 C42 P2 124.8(11) . .
C43 C42 P2 116.4(13) . .
C42 C43 C44 123(2) . .
C45 C44 C43 118(2) . .
C46 C45 C44 119(2) . .
C45 C46 C47 122(2) . .
C42 C47 C46 119.1(16) . .
C53 C48 C49 117.5(14) . .
C53 C48 P2 123.1(13) . .
C49 C48 P2 119.4(12) . .
C48 C49 C50 121.0(19) . .
C49 C50 C51 117(2) . .
C52 C51 C50 122(2) . .
C53 C52 C51 117(3) . .
C52 C53 C48 125(2) . .
N5 C54 C55 126.7(13) . .
C56 C55 C60 120.6(14) . .
C56 C55 C54 114.8(15) . .
C60 C55 C54 124.7(12) . .
C55 C56 C57 120.7(17) . .
C58 C57 C56 117.6(15) . .
C59 C58 C57 121.1(16) . .
C58 C59 C60 122.5(17) . .
C55 C60 C59 117.3(13) . .
C55 C60 P3 118.9(10) . .
C59 C60 P3 123.7(13) . .
C62 C61 C66 117.1(14) . .
C62 C61 P3 125.3(13) . .
C66 C61 P3 117.6(13) . .
C61 C62 C63 120.4(19) . .
C64 C63 C62 117(2) . .
C65 C64 C63 124(2) . .
C66 C65 C64 117(2) . .
C65 C66 C61 123.6(19) . .
C68 C67 C72 125.2(19) . .
C68 C67 P3 118.2(17) . .
C72 C67 P3 116.0(13) . .
C67 C68 C69 113(2) . .
C70 C69 C68 122(2) . .
C69 C70 C71 121(2) . .
C70 C71 C72 120(2) . .
C71 C72 C67 118(2) . .
C74 C73 N2 114.4(12) . .
C73 C74 N6 109.3(12) . .
N2 C75 C76 114.7(11) . .
N7 C76 C75 107.8(11) . .
N2 C77 C78 114.2(11) . .
N8 C78 C77 107.1(11) . .
N6 C79 C80 123.4(12) . .
C81 C80 C85 119.6(12) . .
C81 C80 C79 119.7(12) . .
C85 C80 C79 120.1(12) . .
C80 C81 C82 120.5(14) . .
C83 C82 C81 120.8(14) . .
C82 C83 C84 120.6(13) . .
C83 C84 C85 119.9(14) . .
C84 C85 C80 118.6(13) . .
C84 C85 P4 121.1(11) . .
C80 C85 P4 120.3(9) . .
C87 C86 C91 118.5(13) . .
C87 C86 P4 118.7(13) . .
C91 C86 P4 122.5(12) . .
C86 C87 C88 121.2(17) . .
C89 C88 C87 118.3(17) . .
C88 C89 C90 122.1(15) . .
C91 C90 C89 118.9(18) . .
C90 C91 C86 120.9(17) . .
C97 C92 C93 116.9(14) . .
C97 C92 P4 120.1(11) . .
C93 C92 P4 122.9(12) . .
C94 C93 C92 121.8(17) . .
C95 C94 C93 118.0(16) . .
C96 C95 C94 123.4(19) . .
C95 C96 C97 118.0(18) . .
C96 C97 C92 121.9(15) . .
N7 C98 C99 122.6(12) . .
C104 C99 C100 119.6(12) . .
C104 C99 C98 121.0(11) . .
C100 C99 C98 119.3(11) . .
C101 C100 C99 120.7(12) . .
C100 C101 C102 119.6(12) . .
C101 C102 C103 120.2(12) . .
C102 C103 C104 122.6(12) . .
C103 C104 C99 117.2(12) . .
C103 C104 P5 121.4(9) . .
C99 C104 P5 121.4(10) . .
C106 C105 C110 119.2(15) . .
C106 C105 P5 122.6(12) . .
C110 C105 P5 117.8(14) . .
C105 C106 C107 120.0(18) . .
C108 C107 C106 121(2) . .
C107 C108 C109 120(2) . .
C110 C109 C108 121(2) . .
C109 C110 C105 119.4(19) . .
C116 C111 C112 116.1(11) . .
C116 C111 P5 120.2(10) . .
C112 C111 P5 123.7(10) . .
C113 C112 C111 121.1(13) . .
C114 C113 C112 120.9(13) . .
C115 C114 C113 117.6(12) . .
C114 C115 C116 123.4(15) . .
C111 C116 C115 120.8(13) . .
N8 C117 C118 124.2(12) . .
C119 C118 C123 121.3(13) . .
C119 C118 C117 115.0(13) . .
C123 C118 C117 123.5(11) . .
C120 C119 C118 119.1(15) . .
C121 C120 C119 120.2(13) . .
C120 C121 C122 120.9(14) . .
C123 C122 C121 121.2(15) . .
C122 C123 C118 117.2(12) . .
C122 C123 P6 122.0(11) . .
C118 C123 P6 120.7(9) . .
C125 C124 C129 119.2(13) . .
C125 C124 P6 122.2(10) . .
C129 C124 P6 118.5(10) . .
C124 C125 C126 121.0(13) . .
C127 C126 C125 120.3(15) . .
C128 C127 C126 120.1(15) . .
C127 C128 C129 120.5(13) . .
C124 C129 C128 118.6(14) . .
C131 C130 C135 117.0(12) . .
C131 C130 P6 120.3(9) . .
C135 C130 P6 122.7(11) . .
C132 C131 C130 121.9(12) . .
C133 C132 C131 119.6(13) . .
C132 C133 C134 121.3(13) . .
C133 C134 C135 119.3(13) . .
C134 C135 C130 120.9(14) . .
Cl1 C136 Cl2 107.6(10) . .
Cl3 C137 Cl3 109(3) . 2_453
Cl4 C138 Cl4 107(3) 2 .
Cl5 C139 Cl6 107.6(8) . .
C142 O10 C141 113.2(17) . .
C140 C141 O10 100.5(14) . .
O10 C142 C143 115(2) . .
C146 C145 C144 105.1(17) . .
C145 C146 C147 108.5(15) . .
C146 C147 C148 98.6(19) . .
C149 C148 C147 141(3) . .
C151 C150 C150 85(2) . 5_444
C150 C151 C152 146(3) . .
C154 O14 C155 112(2) . .
O14 C154 C153 103(2) . .
O14 C155 C156 105.4(19) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
W1 C1 1.931(13) .
W1 C3 1.964(12) .
W1 C2 2.023(13) .
W1 N3 2.285(9) .
W1 P1 2.505(3) .
W1 P4 2.571(3) .
W2 C6 1.938(16) .
W2 C5 1.946(15) .
W2 C4 1.993(17) .
W2 N4 2.273(9) .
W2 P2 2.514(4) .
W2 P5 2.561(4) .
W3 C9 1.939(15) .
W3 C7 1.967(17) .
W3 C8 1.968(14) .
W3 N5 2.287(10) .
W3 P3 2.490(4) .
W3 P6 2.558(3) .
P1 C23 1.839(11) .
P1 C22 1.842(12) .
P1 C29 1.849(14) .
P2 C48 1.819(14) .
P2 C42 1.818(15) .
P2 C41 1.829(13) .
P3 C60 1.800(14) .
P3 C61 1.837(15) .
P3 C67 1.877(18) .
P4 C92 1.833(15) .
P4 C86 1.839(13) .
P4 C85 1.867(14) .
P5 C104 1.821(13) .
P5 C111 1.841(12) .
P5 C105 1.851(15) .
P6 C123 1.822(12) .
P6 C130 1.832(13) .
P6 C124 1.858(14) .
O1 C1 1.183(14) .
O2 C2 1.114(14) .
O3 C3 1.162(13) .
O4 C4 1.152(18) .
O5 C5 1.176(17) .
O6 C6 1.194(18) .
O7 C7 1.155(17) .
O8 C8 1.167(15) .
O9 C9 1.186(16) .
N1 C14 1.448(14) .
N1 C12 1.458(14) .
N1 C10 1.473(14) .
N2 C77 1.471(17) .
N2 C75 1.484(16) .
N2 C73 1.488(16) .
N3 C16 1.277(15) .
N3 C11 1.506(13) .
N4 C35 1.302(15) .
N4 C13 1.490(14) .
N5 C54 1.277(15) .
N5 C15 1.507(15) .
N6 C79 1.276(16) .
N6 C74 1.478(16) .
N7 C98 1.265(15) .
N7 C76 1.465(17) .
N8 C117 1.254(18) .
N8 C78 1.436(18) .
C10 C11 1.515(17) .
C12 C13 1.543(16) .
C14 C15 1.513(16) .
C16 C17 1.470(16) .
C17 C18 1.403(17) .
C17 C22 1.420(17) .
C18 C19 1.378(19) .
C19 C20 1.37(2) .
C20 C21 1.385(19) .
C21 C22 1.386(17) .
C23 C28 1.363(16) .
C23 C24 1.409(18) .
C24 C25 1.383(18) .
C25 C26 1.379(19) .
C26 C27 1.39(2) .
C27 C28 1.378(18) .
C29 C30 1.380(19) .
C29 C34 1.397(19) .
C30 C31 1.36(2) .
C31 C32 1.39(2) .
C32 C33 1.36(3) .
C33 C34 1.37(2) .
C35 C36 1.449(16) .
C36 C37 1.410(16) .
C36 C41 1.435(16) .
C37 C38 1.359(17) .
C38 C39 1.374(18) .
C39 C40 1.365(18) .
C40 C41 1.389(17) .
C42 C47 1.37(2) .
C42 C43 1.38(2) .
C43 C44 1.39(3) .
C44 C45 1.39(3) .
C45 C46 1.37(3) .
C46 C47 1.40(2) .
C48 C53 1.37(2) .
C48 C49 1.39(2) .
C49 C50 1.41(2) .
C50 C51 1.43(4) .
C51 C52 1.36(4) .
C52 C53 1.35(2) .
C54 C55 1.51(2) .
C55 C56 1.385(19) .
C55 C60 1.40(2) .
C56 C57 1.43(2) .
C57 C58 1.38(2) .
C58 C59 1.36(2) .
C59 C60 1.404(19) .
C61 C62 1.33(2) .
C61 C66 1.42(2) .
C62 C63 1.42(2) .
C63 C64 1.35(3) .
C64 C65 1.33(3) .
C65 C66 1.32(2) .
C67 C68 1.40(3) .
C67 C72 1.43(3) .
C68 C69 1.49(3) .
C69 C70 1.37(3) .
C70 C71 1.39(3) .
C71 C72 1.40(2) .
C73 C74 1.48(2) .
C75 C76 1.512(17) .
C77 C78 1.551(18) .
C79 C80 1.466(17) .
C80 C81 1.376(18) .
C80 C85 1.413(18) .
C81 C82 1.39(2) .
C82 C83 1.34(2) .
C83 C84 1.39(2) .
C84 C85 1.408(18) .
C86 C87 1.40(2) .
C86 C91 1.41(2) .
C87 C88 1.425(19) .
C88 C89 1.37(3) .
C89 C90 1.41(3) .
C90 C91 1.40(2) .
C92 C97 1.38(2) .
C92 C93 1.404(19) .
C93 C94 1.37(2) .
C94 C95 1.36(3) .
C95 C96 1.35(2) .
C96 C97 1.38(2) .
C98 C99 1.472(18) .
C99 C104 1.420(17) .
C99 C100 1.432(18) .
C100 C101 1.382(19) .
C101 C102 1.386(18) .
C102 C103 1.390(17) .
C103 C104 1.399(17) .
C105 C106 1.36(2) .
C105 C110 1.40(2) .
C106 C107 1.38(2) .
C107 C108 1.34(3) .
C108 C109 1.38(3) .
C109 C110 1.37(3) .
C111 C116 1.361(18) .
C111 C112 1.397(18) .
C112 C113 1.372(18) .
C113 C114 1.370(19) .
C114 C115 1.311(19) .
C115 C116 1.379(19) .
C117 C118 1.479(19) .
C118 C119 1.413(18) .
C118 C123 1.431(19) .
C119 C120 1.39(2) .
C120 C121 1.39(2) .
C121 C122 1.398(19) .
C122 C123 1.400(18) .
C124 C125 1.372(18) .
C124 C129 1.398(17) .
C125 C126 1.379(19) .
C126 C127 1.37(2) .
C127 C128 1.36(2) .
C128 C129 1.42(2) .
C130 C131 1.386(18) .
C130 C135 1.408(17) .
C131 C132 1.382(18) .
C132 C133 1.356(18) .
C133 C134 1.371(19) .
C134 C135 1.388(18) .
C136 Cl1 1.698(10) .
C136 Cl2 1.711(10) .
C137 Cl3 1.76(3) .
C137 Cl3 1.76(3) 2_453
C138 Cl4 1.69(3) 2
C138 Cl4 1.69(3) .
C139 Cl5 1.706(10) .
C139 Cl6 1.719(10) .
Cl7 Cl7 2.28(3) 2_453
O10 C142 1.29(3) .
O10 C141 1.51(2) .
C140 C141 1.50(3) .
C142 C143 1.65(4) .
C144 C145 1.540(10) .
C145 C146 1.507(10) .
C146 C147 1.525(10) .
C147 C148 1.536(10) .
C148 C149 1.530(10) .
C150 C151 1.533(10) .
C150 C150 1.545(10) 5_444
C151 C152 1.551(10) .
O14 C154 1.480(10) .
O14 C155 1.485(10) .
C153 C154 1.539(10) .
C155 C156 1.523(10) .
