#------------------------------------------------------------------------------
#$Date: 2016-03-21 07:24:34 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178563 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/72/4067235.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_4067235
loop_
_publ_author_name
'Chakraborty, Amarnath'
'Dey, Surjendu'
'Sawoo, Sudeshna'
'Adarsh, N. N.'
'Sarkar, Amitabha'
_publ_section_title
;
 Regioselective 1,3-Dipolar Cycloaddition Reaction of Azides with Alkoxy
 Alkynyl Fischer Carbene Complexes
;
_journal_issue                   23
_journal_name_full               Organometallics
_journal_page_first              6619
_journal_paper_doi               10.1021/om1009523
_journal_volume                  29
_journal_year                    2010
_chemical_formula_sum            'C23 H17 N3 O6 W'
_chemical_formula_weight         615.25
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 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                 94.111(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            32
_cell_length_a                   39.965(5)
_cell_length_b                   24.458(3)
_cell_length_c                   18.510(2)
_cell_measurement_temperature    100(2)
_cell_volume                     18046(4)
_computing_cell_refinement       'Bruker Apex II'
_computing_data_collection       'Bruker Apex II'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'Diamond 3.0'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 3
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Apex II'
_diffrn_measurement_method       'Omega scan'
_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  0.0648
_diffrn_reflns_av_sigmaI/netI    0.0901
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            84054
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         0.98
_exptl_absorpt_coefficient_mu    5.165
_exptl_absorpt_correction_T_max  0.7469
_exptl_absorpt_correction_T_min  0.2888
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.812
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             9536
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.502
_refine_diff_density_min         -1.581
_refine_diff_density_rms         0.183
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.494(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1931
_refine_ls_number_reflns         31715
_refine_ls_number_restraints     41
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0742
_refine_ls_R_factor_gt           0.0469
_refine_ls_shift/su_max          0.037
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0573P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1214
_refine_ls_wR_factor_ref         0.1495
_reflns_number_gt                22838
_reflns_number_total             31715
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om1009523_si_002.cif
_cod_data_source_block           amar1_0m
_cod_original_cell_volume        18047(4)
_cod_original_sg_symbol_H-M      Cc
_cod_database_code               4067235
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'
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
W1 W 0.610632(16) 0.06435(3) 0.13274(3) 0.02884(15) Uani 1 1 d .
W2 W 0.128386(14) 0.69244(3) 0.62180(3) 0.02315(14) Uani 1 1 d .
C1 C 0.6465(4) 0.0107(7) 0.1466(9) 0.038(4) Uani 1 1 d .
C2 C 0.6401(4) 0.1066(7) 0.0750(10) 0.049(4) Uiso 1 1 d D
C3 C 0.6395(6) 0.0976(9) 0.2189(11) 0.090(7) Uiso 1 1 d D
C4 C 0.5745(3) 0.1231(6) 0.1294(9) 0.026(3) Uiso 1 1 d D
C5 C 0.5802(3) 0.0192(5) 0.1979(6) 0.011(2) Uiso 1 1 d D
C6 C 0.5856(4) 0.0240(8) 0.0382(10) 0.030(3) Uiso 1 1 d .
C7 C 0.6303(4) 0.0067(9) -0.0340(9) 0.046(4) Uani 1 1 d .
H7A H 0.6432 -0.0129 0.0040 0.056 Uiso 1 1 calc R
H7B H 0.6380 0.0443 -0.0342 0.056 Uiso 1 1 calc R
C8 C 0.6343(4) -0.0204(11) -0.1082(12) 0.066(6) Uani 1 1 d .
H8A H 0.6331 -0.0594 -0.1032 0.099 Uiso 1 1 calc R
H8B H 0.6556 -0.0104 -0.1251 0.099 Uiso 1 1 calc R
H8C H 0.6166 -0.0082 -0.1423 0.099 Uiso 1 1 calc R
C9 C 0.5471(3) 0.0174(6) 0.0355(8) 0.016(3) Uiso 1 1 d .
C10 C 0.5275(3) -0.0127(7) -0.0156(9) 0.018(3) Uiso 1 1 d .
C11 C 0.5318(4) -0.0526(7) -0.0749(10) 0.022(3) Uiso 1 1 d .
C12 C 0.5543(4) -0.0967(6) -0.0592(9) 0.025(3) Uani 1 1 d .
H12 H 0.5648 -0.1007 -0.0130 0.030 Uiso 1 1 calc R
C13 C 0.5608(5) -0.1350(8) -0.1154(10) 0.036(4) Uani 1 1 d .
H13 H 0.5750 -0.1645 -0.1048 0.044 Uiso 1 1 calc R
C14 C 0.5466(4) -0.1287(7) -0.1842(8) 0.015(3) Uiso 1 1 d .
H14 H 0.5517 -0.1516 -0.2219 0.019 Uiso 1 1 calc R
C15 C 0.5253(5) -0.0886(9) -0.1940(10) 0.049(5) Uani 1 1 d .
H15 H 0.5136 -0.0868 -0.2392 0.059 Uiso 1 1 calc R
C16 C 0.5180(4) -0.0481(7) -0.1445(9) 0.022(3) Uiso 1 1 d .
H16 H 0.5042 -0.0187 -0.1584 0.027 Uiso 1 1 calc R
C17 C 0.4624(5) -0.0178(9) -0.0290(11) 0.060(6) Uani 1 1 d .
H17A H 0.4480 -0.0249 0.0099 0.072 Uiso 1 1 calc R
H17B H 0.4645 -0.0513 -0.0563 0.072 Uiso 1 1 calc R
C18 C 0.4462(4) 0.0289(9) -0.0807(11) 0.045(5) Uani 1 1 d .
C19 C 0.4655(5) 0.0682(7) -0.1047(10) 0.035(4) Uiso 1 1 d .
H19 H 0.4882 0.0695 -0.0890 0.042 Uiso 1 1 calc R
C20 C 0.4510(4) 0.1111(7) -0.1572(9) 0.035(4) Uiso 1 1 d .
H20 H 0.4649 0.1375 -0.1753 0.042 Uiso 1 1 calc R
C21 C 0.4196(5) 0.1111(8) -0.1764(11) 0.053(4) Uiso 1 1 d .
H21 H 0.4101 0.1369 -0.2085 0.063 Uiso 1 1 calc R
C22 C 0.3982(4) 0.0656(7) -0.1435(9) 0.056(6) Uani 1 1 d .
H22 H 0.3750 0.0663 -0.1522 0.067 Uiso 1 1 calc R
C23 C 0.4134(5) 0.0226(8) -0.1001(11) 0.060(6) Uani 1 1 d .
H23 H 0.4013 -0.0077 -0.0862 0.072 Uiso 1 1 calc R
C24 C 0.1676(3) 0.7504(5) 0.6222(8) 0.016(2) Uiso 1 1 d D
C25 C 0.1533(4) 0.6415(6) 0.5620(8) 0.030(4) Uani 1 1 d D
C26 C 0.1511(3) 0.6587(5) 0.7109(6) 0.012(2) Uiso 1 1 d D
C27 C 0.0929(3) 0.6359(5) 0.6263(8) 0.017(3) Uiso 1 1 d D
C28 C 0.1039(3) 0.7416(6) 0.6883(7) 0.020(3) Uiso 1 1 d D
C29 C 0.0973(4) 0.7295(7) 0.5313(10) 0.028(3) Uiso 1 1 d .
C30 C 0.1442(4) 0.7446(7) 0.4488(9) 0.030(3) Uiso 1 1 d .
H30A H 0.1574 0.7673 0.4831 0.036 Uiso 1 1 calc R
H30B H 0.1532 0.7077 0.4513 0.036 Uiso 1 1 calc R
C31 C 0.1453(5) 0.7671(8) 0.3731(9) 0.040(4) Uani 1 1 d .
H31A H 0.1255 0.7560 0.3445 0.060 Uiso 1 1 calc R
H31B H 0.1647 0.7533 0.3517 0.060 Uiso 1 1 calc R
H31C H 0.1463 0.8063 0.3751 0.060 Uiso 1 1 calc R
C32 C 0.0650(4) 0.7362(7) 0.5286(9) 0.022(3) Uani 1 1 d .
C33 C 0.0408(4) 0.7677(7) 0.4836(9) 0.016(3) Uani 1 1 d .
C34 C 0.0450(4) 0.8050(7) 0.4192(10) 0.018(3) Uani 1 1 d .
C35 C 0.0666(4) 0.8495(8) 0.4275(10) 0.026(3) Uiso 1 1 d .
H35 H 0.0792 0.8548 0.4712 0.032 Uiso 1 1 calc R
C36 C 0.0696(4) 0.8863(7) 0.3703(8) 0.022(3) Uiso 1 1 d .
H36 H 0.0838 0.9163 0.3764 0.027 Uiso 1 1 calc R
C37 C 0.0521(3) 0.8783(6) 0.3073(8) 0.014(3) Uiso 1 1 d .
H37 H 0.0543 0.9022 0.2689 0.017 Uiso 1 1 calc R
C38 C 0.0308(4) 0.8341(9) 0.2997(10) 0.039(4) Uani 1 1 d .
H38 H 0.0177 0.8295 0.2565 0.046 Uiso 1 1 calc R
C39 C 0.0284(4) 0.7969(8) 0.3542(10) 0.024(3) Uani 1 1 d .
H39 H 0.0152 0.7658 0.3463 0.029 Uiso 1 1 calc R
C40 C -0.0224(3) 0.7812(6) 0.4842(7) 0.011(2) Uiso 1 1 d .
H40A H -0.0198 0.8151 0.4580 0.013 Uiso 1 1 calc R
H40B H -0.0340 0.7895 0.5272 0.013 Uiso 1 1 calc R
C41 C -0.0438(4) 0.7414(7) 0.4362(9) 0.017(3) Uiso 1 1 d .
C42 C -0.0320(5) 0.6923(8) 0.4101(10) 0.025(3) Uiso 1 1 d .
H42 H -0.0096 0.6828 0.4206 0.030 Uiso 1 1 calc R
C43 C -0.0536(6) 0.6554(8) 0.3670(12) 0.049(5) Uani 1 1 d .
H43 H -0.0464 0.6223 0.3488 0.059 Uiso 1 1 calc R
C44 C -0.0875(4) 0.6757(7) 0.3555(10) 0.035(4) Uiso 1 1 d .
H44 H -0.1028 0.6543 0.3278 0.043 Uiso 1 1 calc R
C45 C -0.0981(6) 0.7210(9) 0.3806(12) 0.052(5) Uiso 1 1 d .
H45 H -0.1203 0.7314 0.3712 0.063 Uiso 1 1 calc R
C46 C -0.0760(4) 0.7542(8) 0.4220(9) 0.032(3) Uani 1 1 d .
H46 H -0.0841 0.7867 0.4405 0.038 Uiso 1 1 calc R
O1 O 0.6676(4) -0.0211(7) 0.1526(8) 0.067(4) Uani 1 1 d .
O2 O 0.6549(3) 0.1401(5) 0.0419(7) 0.042(3) Uani 1 1 d D
O3 O 0.6394(3) 0.1296(5) 0.2700(7) 0.050(3) Uiso 1 1 d D
O4 O 0.5541(3) 0.1588(4) 0.1293(7) 0.038(3) Uani 1 1 d D
O5 O 0.5691(3) -0.0101(5) 0.2405(6) 0.052(3) Uani 1 1 d D
O6 O 0.5946(2) 0.0046(5) -0.0225(7) 0.026(2) Uani 1 1 d .
O7 O 0.1895(3) 0.7836(5) 0.6295(7) 0.042(3) Uani 1 1 d D
O8 O 0.1663(3) 0.6095(5) 0.5240(7) 0.042(3) Uani 1 1 d D
O9 O 0.1667(3) 0.6370(5) 0.7597(6) 0.042(3) Uiso 1 1 d D
O10 O 0.0746(3) 0.5985(5) 0.6320(7) 0.039(3) Uani 1 1 d D
O11 O 0.0877(3) 0.7653(5) 0.7301(6) 0.043(3) Uani 1 1 d D
O12 O 0.1073(3) 0.7448(6) 0.4660(7) 0.035(3) Uani 1 1 d .
N1 N 0.5286(3) 0.0448(6) 0.0788(7) 0.023(3) Uani 1 1 d .
N2 N 0.4955(3) 0.0359(7) 0.0566(9) 0.041(3) Uani 1 1 d .
N3 N 0.4954(3) -0.0003(6) 0.0012(9) 0.031(3) Uani 1 1 d .
N4 N 0.0446(3) 0.7140(7) 0.5793(9) 0.030(3) Uani 1 1 d .
N5 N 0.0134(3) 0.7268(5) 0.5666(8) 0.021(2) Uani 1 1 d .
N6 N 0.0119(3) 0.7589(6) 0.5069(8) 0.020(2) Uani 1 1 d .
W3 W 0.249116(13) 0.68270(3) 0.91629(3) 0.01923(15) Uani 1 1 d .
W4 W 0.627671(15) 0.43907(3) 0.61528(3) 0.02601(18) Uani 1 1 d .
C47 C 0.2132(4) 0.6271(8) 0.9104(13) 0.049(5) Uiso 1 1 d D
C48 C 0.2250(4) 0.7344(7) 0.9844(9) 0.026(4) Uiso 1 1 d D
C49 C 0.2242(3) 0.7229(6) 0.8329(7) 0.020(3) Uiso 1 1 d D
C50 C 0.2829(4) 0.7413(7) 0.9101(11) 0.039(4) Uiso 1 1 d D
C51 C 0.2739(5) 0.6381(8) 0.8491(10) 0.042(4) Uiso 1 1 d D
C52 C 0.2773(3) 0.6450(5) 1.0058(7) 0.007(3) Uiso 1 1 d .
C53 C 0.2349(4) 0.6329(8) 1.0916(10) 0.030(4) Uiso 1 1 d .
H53A H 0.2187 0.6206 1.0536 0.036 Uiso 1 1 calc R
H53B H 0.2305 0.6710 1.1020 0.036 Uiso 1 1 calc R
C54 C 0.2330(5) 0.5986(8) 1.1584(11) 0.040(4) Uiso 1 1 d .
H54A H 0.2393 0.5617 1.1482 0.060 Uiso 1 1 calc R
H54B H 0.2104 0.5990 1.1732 0.060 Uiso 1 1 calc R
H54C H 0.2479 0.6131 1.1966 0.060 Uiso 1 1 calc R
C55 C 0.3160(4) 0.6343(7) 1.0074(10) 0.019(3) Uiso 1 1 d .
C56 C 0.3373(4) 0.6073(8) 1.0570(10) 0.021(3) Uani 1 1 d .
C57 C 0.3329(4) 0.5732(8) 1.1174(12) 0.020(3) Uani 1 1 d .
C58 C 0.3154(4) 0.5247(8) 1.1087(11) 0.023(3) Uiso 1 1 d .
H58 H 0.3055 0.5152 1.0635 0.028 Uiso 1 1 calc R
C59 C 0.3128(5) 0.4906(8) 1.1662(9) 0.026(4) Uani 1 1 d .
H59 H 0.3009 0.4581 1.1600 0.031 Uiso 1 1 calc R
C60 C 0.3277(5) 0.5040(8) 1.2348(9) 0.035(5) Uani 1 1 d .
H60 H 0.3250 0.4810 1.2738 0.042 Uiso 1 1 calc R
C61 C 0.3455(4) 0.5489(6) 1.2443(9) 0.020(3) Uiso 1 1 d .
H61 H 0.3560 0.5574 1.2894 0.024 Uiso 1 1 calc R
C62 C 0.3484(4) 0.5840(7) 1.1844(9) 0.018(3) Uiso 1 1 d .
H62 H 0.3614 0.6155 1.1907 0.022 Uiso 1 1 calc R
C63 C 0.4010(4) 0.5981(8) 1.0518(11) 0.031(4) Uiso 1 1 d .
H63A H 0.4135 0.5878 1.0109 0.037 Uiso 1 1 calc R
H63B H 0.3981 0.5653 1.0802 0.037 Uiso 1 1 calc R
C64 C 0.4217(4) 0.6376(8) 1.0974(10) 0.023(4) Uani 1 1 d .
C65 C 0.4106(5) 0.6852(8) 1.1229(11) 0.025(4) Uiso 1 1 d .
H65 H 0.3884 0.6962 1.1132 0.030 Uiso 1 1 calc R
C66 C 0.4326(4) 0.7165(9) 1.1630(10) 0.034(4) Uani 1 1 d .
H66 H 0.4238 0.7493 1.1788 0.040 Uiso 1 1 calc R
C67 C 0.4635(4) 0.7084(7) 1.1829(10) 0.032(4) Uani 1 1 d .
H67 H 0.4767 0.7334 1.2101 0.039 Uiso 1 1 calc R
C68 C 0.4764(4) 0.6549(7) 1.1579(9) 0.032(4) Uiso 1 1 d .
H68 H 0.4986 0.6454 1.1700 0.039 Uiso 1 1 calc R
C69 C 0.4572(4) 0.6214(8) 1.1197(11) 0.035(4) Uani 1 1 d .
H69 H 0.4654 0.5876 1.1062 0.042 Uiso 1 1 calc R
C70 C 0.6559(4) 0.3964(7) 0.5516(9) 0.042(5) Uani 1 1 d D
C71 C 0.6659(4) 0.4975(6) 0.6237(9) 0.024(3) Uiso 1 1 d D
C72 C 0.6474(5) 0.3970(8) 0.7024(7) 0.069(7) Uani 1 1 d D
C73 C 0.6040(3) 0.4876(6) 0.6832(7) 0.020(3) Uiso 1 1 d D
C74 C 0.5917(3) 0.3824(5) 0.6170(7) 0.014(3) Uiso 1 1 d D
C75 C 0.5964(3) 0.4788(7) 0.5262(9) 0.018(3) Uiso 1 1 d .
C76 C 0.6417(4) 0.4974(7) 0.4451(9) 0.026(3) Uiso 1 1 d .
H76A H 0.6558 0.5134 0.4844 0.032 Uiso 1 1 calc R
H76B H 0.6489 0.4599 0.4389 0.032 Uiso 1 1 calc R
C77 C 0.6454(6) 0.5290(12) 0.3766(11) 0.078(8) Uani 1 1 d .
H77A H 0.6330 0.5111 0.3371 0.117 Uiso 1 1 calc R
H77B H 0.6687 0.5306 0.3671 0.117 Uiso 1 1 calc R
H77C H 0.6369 0.5653 0.3820 0.117 Uiso 1 1 calc R
C78 C 0.5618(4) 0.4864(7) 0.5282(10) 0.024(4) Uani 1 1 d .
C79 C 0.5392(3) 0.5133(7) 0.4799(9) 0.014(3) Uiso 1 1 d .
C80 C 0.5428(4) 0.5506(8) 0.4123(10) 0.016(3) Uiso 1 1 d .
C81 C 0.5578(5) 0.6003(9) 0.4227(11) 0.040(4) Uani 1 1 d .
H81 H 0.5654 0.6125 0.4686 0.048 Uiso 1 1 calc R
C82 C 0.5614(5) 0.6340(8) 0.3568(12) 0.048(6) Uani 1 1 d .
H82 H 0.5712 0.6684 0.3625 0.057 Uiso 1 1 calc R
C83 C 0.5520(4) 0.6184(7) 0.2939(10) 0.021(3) Uiso 1 1 d .
H83 H 0.5546 0.6407 0.2540 0.025 Uiso 1 1 calc R
C84 C 0.5373(5) 0.5657(7) 0.2860(11) 0.025(3) Uani 1 1 d .
H84 H 0.5307 0.5531 0.2397 0.031 Uiso 1 1 calc R
C85 C 0.5325(4) 0.5329(8) 0.3438(11) 0.027(4) Uani 1 1 d .
H85 H 0.5224 0.4988 0.3370 0.032 Uiso 1 1 calc R
C86 C 0.4756(4) 0.5229(8) 0.4759(10) 0.029(4) Uani 1 1 d .
H86A H 0.4767 0.5573 0.4500 0.035 Uiso 1 1 calc R
H86B H 0.4628 0.5293 0.5177 0.035 Uiso 1 1 calc R
C87 C 0.4568(4) 0.4821(8) 0.4270(10) 0.025(4) Uani 1 1 d .
C88 C 0.4723(5) 0.4318(8) 0.4107(11) 0.035(5) Uani 1 1 d .
H88 H 0.4939 0.4227 0.4291 0.042 Uiso 1 1 calc R
C89 C 0.4520(4) 0.3954(6) 0.3630(8) 0.019(3) Uiso 1 1 d .
H89 H 0.4611 0.3638 0.3445 0.023 Uiso 1 1 calc R
C90 C 0.4188(5) 0.4091(8) 0.3460(10) 0.045(5) Uani 1 1 d .
H90 H 0.4051 0.3838 0.3205 0.054 Uiso 1 1 calc R
C91 C 0.4058(4) 0.4553(6) 0.3639(8) 0.028(4) Uiso 1 1 d .
H91 H 0.3837 0.4637 0.3485 0.033 Uiso 1 1 calc R
C92 C 0.4255(4) 0.4931(6) 0.4070(9) 0.030(4) Uani 1 1 d .
H92 H 0.4160 0.5258 0.4211 0.036 Uiso 1 1 calc R
O13 O 0.1901(3) 0.5962(5) 0.9084(7) 0.033(3) Uani 1 1 d D
O14 O 0.2076(3) 0.7638(6) 1.0176(8) 0.053(4) Uani 1 1 d D
O15 O 0.2143(3) 0.7473(5) 0.7795(7) 0.049(4) Uiso 1 1 d D
O16 O 0.3051(3) 0.7735(5) 0.9066(6) 0.041(3) Uani 1 1 d D
O17 O 0.2851(3) 0.6064(5) 0.8067(7) 0.035(3) Uani 1 1 d D
O18 O 0.2692(2) 0.6259(4) 1.0696(6) 0.0101(19) Uiso 1 1 d .
O19 O 0.5892(2) 0.5143(5) 0.7254(6) 0.025(2) Uani 1 1 d D
O20 O 0.6881(3) 0.5302(6) 0.6337(8) 0.057(4) Uani 1 1 d D
O21 O 0.6666(4) 0.3790(6) 0.7490(6) 0.067(5) Uani 1 1 d D
O22 O 0.6683(3) 0.3664(5) 0.5108(7) 0.026(2) Uani 1 1 d D
O23 O 0.5706(2) 0.3484(5) 0.6200(7) 0.031(3) Uiso 1 1 d D
O24 O 0.6055(3) 0.4983(6) 0.4634(7) 0.040(3) Uani 1 1 d .
N7 N 0.3326(3) 0.6594(6) 0.9534(8) 0.019(3) Uiso 1 1 d .
N8 N 0.3636(4) 0.6492(7) 0.9650(8) 0.030(3) Uani 1 1 d .
N9 N 0.3683(4) 0.6169(7) 1.0244(9) 0.030(3) Uani 1 1 d .
N10 N 0.5437(4) 0.4631(6) 0.5795(8) 0.029(3) Uani 1 1 d .
N11 N 0.5116(3) 0.4758(6) 0.5654(9) 0.024(3) Uani 1 1 d .
N12 N 0.5102(3) 0.5065(5) 0.5017(7) 0.014(3) Uani 1 1 d .
W5 W 0.613890(15) 0.68381(3) 0.62489(3) 0.02572(16) Uani 1 1 d .
W6 W 0.76040(2) 0.56510(3) 0.40465(4) 0.0445(3) Uani 1 1 d .
C93 C 0.6435(4) 0.6427(6) 0.5598(8) 0.040(4) Uani 1 1 d D
C94 C 0.6516(3) 0.7407(5) 0.6400(8) 0.021(3) Uani 1 1 d D
C95 C 0.6370(3) 0.6410(5) 0.7051(6) 0.025(3) Uiso 1 1 d D
C96 C 0.5868(4) 0.7298(6) 0.6927(7) 0.032(4) Uani 1 1 d D
C97 C 0.5777(4) 0.6286(7) 0.6221(10) 0.046(5) Uani 1 1 d D
C98 C 0.5872(4) 0.7257(7) 0.5335(9) 0.026(3) Uiso 1 1 d .
C99 C 0.6316(4) 0.7474(7) 0.4593(10) 0.034(4) Uiso 1 1 d .
H99A H 0.6394 0.7107 0.4498 0.041 Uiso 1 1 calc R
H99B H 0.6452 0.7625 0.5002 0.041 Uiso 1 1 calc R
C100 C 0.6330(4) 0.7834(9) 0.3931(10) 0.049(5) Uani 1 1 d .
H10A H 0.6198 0.7674 0.3533 0.074 Uiso 1 1 calc R
H10B H 0.6559 0.7867 0.3807 0.074 Uiso 1 1 calc R
H10C H 0.6244 0.8190 0.4032 0.074 Uiso 1 1 calc R
C101 C 0.5478(3) 0.7332(7) 0.5317(9) 0.018(3) Uani 1 1 d .
C102 C 0.5283(4) 0.7598(7) 0.4798(9) 0.022(3) Uani 1 1 d .
C103 C 0.5343(4) 0.7967(7) 0.4146(9) 0.019(3) Uani 1 1 d .
C104 C 0.5484(3) 0.8466(6) 0.4328(8) 0.016(3) Uiso 1 1 d .
H104 H 0.5536 0.8567 0.4807 0.020 Uiso 1 1 calc R
C105 C 0.5549(4) 0.8837(7) 0.3707(9) 0.030(4) Uani 1 1 d .
H105 H 0.5640 0.9182 0.3798 0.036 Uiso 1 1 calc R
C106 C 0.5476(4) 0.8676(6) 0.3024(8) 0.021(3) Uani 1 1 d .
H106 H 0.5511 0.8912 0.2643 0.025 Uiso 1 1 calc R
C107 C 0.5349(5) 0.8153(9) 0.2883(10) 0.046(5) Uani 1 1 d .
H107 H 0.5323 0.8029 0.2407 0.056 Uiso 1 1 calc R
C108 C 0.5262(4) 0.7819(9) 0.3433(10) 0.038(4) Uani 1 1 d .
H108 H 0.5149 0.7494 0.3327 0.046 Uiso 1 1 calc R
C109 C 0.4655(4) 0.7635(7) 0.4609(9) 0.027(3) Uani 1 1 d .
H10D H 0.4678 0.7958 0.4312 0.032 Uiso 1 1 calc R
H10E H 0.4502 0.7725 0.4976 0.032 Uiso 1 1 calc R
C110 C 0.4498(4) 0.7173(8) 0.4128(10) 0.026(3) Uani 1 1 d .
C111 C 0.4715(4) 0.6740(7) 0.3942(12) 0.036(4) Uani 1 1 d .
H111 H 0.4936 0.6708 0.4125 0.043 Uiso 1 1 calc R
C112 C 0.4555(4) 0.6362(7) 0.3444(10) 0.027(3) Uani 1 1 d .
H112 H 0.4692 0.6092 0.3271 0.033 Uiso 1 1 calc R
C113 C 0.4230(4) 0.6346(7) 0.3191(10) 0.030(3) Uani 1 1 d .
H113 H 0.4142 0.6070 0.2889 0.036 Uiso 1 1 calc R
C114 C 0.4036(4) 0.6792(8) 0.3430(12) 0.052(5) Uani 1 1 d .
H114 H 0.3808 0.6808 0.3294 0.063 Uiso 1 1 calc R
C115 C 0.4183(5) 0.7197(7) 0.3859(10) 0.044(5) Uani 1 1 d .
H115 H 0.4056 0.7502 0.3963 0.053 Uiso 1 1 calc R
C116 C 0.7354(4) 0.5161(6) 0.4659(8) 0.028(3) Uani 1 1 d D
C117 C 0.7245(3) 0.6206(6) 0.4012(8) 0.040(4) Uani 1 1 d D
C118 C 0.7449(4) 0.5239(7) 0.3141(8) 0.049(4) Uiso 1 1 d D
C119 C 0.7863(4) 0.6107(6) 0.3396(8) 0.042(4) Uani 1 1 d D
C120 C 0.7946(4) 0.5078(6) 0.4017(9) 0.044(5) Uani 1 1 d D
C121 C 0.7879(5) 0.6022(8) 0.4985(11) 0.048(5) Uani 1 1 d .
C122 C 0.7440(4) 0.6144(7) 0.5788(8) 0.035(4) Uani 1 1 d .
H12A H 0.7391 0.5758 0.5841 0.041 Uiso 1 1 calc R
H12B H 0.7284 0.6293 0.5413 0.041 Uiso 1 1 calc R
C123 C 0.7402(5) 0.6417(9) 0.6446(11) 0.059(5) Uani 1 1 d .
H12C H 0.7514 0.6213 0.6837 0.088 Uiso 1 1 calc R
H12D H 0.7168 0.6447 0.6524 0.088 Uiso 1 1 calc R
H12E H 0.7499 0.6775 0.6428 0.088 Uiso 1 1 calc R
C124 C 0.8239(3) 0.6138(6) 0.5009(8) 0.023(4) Uani 1 1 d .
C125 C 0.8459(4) 0.6409(8) 0.5505(10) 0.036(4) Uani 1 1 d .
C126 C 0.8401(4) 0.6810(7) 0.6070(10) 0.026(3) Uiso 1 1 d .
C127 C 0.8190(5) 0.7262(8) 0.5955(9) 0.044(5) Uani 1 1 d .
H127 H 0.8076 0.7309 0.5504 0.052 Uiso 1 1 calc R
C128 C 0.8149(5) 0.7613(8) 0.6451(10) 0.043(5) Uani 1 1 d .
H128 H 0.8006 0.7909 0.6358 0.052 Uiso 1 1 calc R
C129 C 0.8314(6) 0.7556(9) 0.7112(11) 0.057(6) Uani 1 1 d .
H129 H 0.8285 0.7827 0.7454 0.068 Uiso 1 1 calc R
C130 C 0.8528(4) 0.7110(6) 0.7320(9) 0.025(3) Uani 1 1 d .
H130 H 0.8628 0.7063 0.7786 0.030 Uiso 1 1 calc R
C131 C 0.8573(4) 0.6742(8) 0.6733(9) 0.032(4) Uani 1 1 d .
H131 H 0.8721 0.6451 0.6801 0.038 Uiso 1 1 calc R
C132 C 0.9115(4) 0.6454(7) 0.5574(10) 0.038(4) Uiso 1 1 d .
H13A H 0.9248 0.6536 0.5169 0.046 Uiso 1 1 calc R
H13B H 0.9098 0.6789 0.5849 0.046 Uiso 1 1 calc R
C133 C 0.9299(4) 0.6071(8) 0.6024(9) 0.038(5) Uani 1 1 d .
C134 C 0.9628(4) 0.6197(9) 0.6148(10) 0.062(6) Uani 1 1 d .
H134 H 0.9720 0.6513 0.5964 0.074 Uiso 1 1 calc R
C135 C 0.9809(5) 0.5845(8) 0.6546(11) 0.057(5) Uiso 1 1 d .
H135 H 1.0038 0.5911 0.6619 0.069 Uiso 1 1 calc R
C136 C 0.9673(4) 0.5346(6) 0.6888(8) 0.033(4) Uiso 1 1 d .
H136 H 0.9803 0.5102 0.7174 0.039 Uiso 1 1 calc R
C137 C 0.9338(4) 0.5293(7) 0.6731(9) 0.035(4) Uiso 1 1 d .
H137 H 0.9238 0.4983 0.6913 0.042 Uiso 1 1 calc R
C138 C 0.9145(5) 0.5616(8) 0.6364(12) 0.044(5) Uani 1 1 d .
H138 H 0.8914 0.5562 0.6318 0.053 Uiso 1 1 calc R
O25 O 0.6608(2) 0.6157(4) 0.5231(6) 0.036(3) Uani 1 1 d D
O26 O 0.6738(3) 0.7709(5) 0.6563(6) 0.046(3) Uani 1 1 d D
O27 O 0.6462(3) 0.6140(5) 0.7573(5) 0.043(3) Uani 1 1 d D
O28 O 0.5756(3) 0.7586(5) 0.7369(6) 0.044(3) Uani 1 1 d D
O29 O 0.5564(3) 0.5945(5) 0.6210(6) 0.034(2) Uani 1 1 d D
O30 O 0.5954(3) 0.7476(6) 0.4731(6) 0.033(2) Uani 1 1 d .
O31 O 0.7028(3) 0.6547(4) 0.3936(6) 0.054(4) Uani 1 1 d D
O32 O 0.7256(2) 0.5089(4) 0.2643(5) 0.043(3) Uiso 1 1 d D
O33 O 0.8020(4) 0.6381(6) 0.3009(7) 0.080(5) Uani 1 1 d D
O34 O 0.8154(3) 0.4720(5) 0.4005(6) 0.046(3) Uani 1 1 d D
O35 O 0.7193(3) 0.4852(5) 0.4977(6) 0.037(3) Uani 1 1 d D
O36 O 0.7770(3) 0.6208(5) 0.5589(6) 0.029(3) Uani 1 1 d .
N13 N 0.5298(3) 0.7086(5) 0.5787(8) 0.024(3) Uani 1 1 d .
N14 N 0.4994(3) 0.7169(6) 0.5567(8) 0.031(3) Uani 1 1 d .
N15 N 0.4979(3) 0.7504(7) 0.4965(8) 0.031(3) Uani 1 1 d .
N16 N 0.8429(4) 0.5836(7) 0.4534(9) 0.053(5) Uani 1 1 d .
N17 N 0.8759(4) 0.5930(6) 0.4692(7) 0.042(4) Uani 1 1 d .
N18 N 0.8776(3) 0.6310(6) 0.5279(7) 0.031(3) Uani 1 1 d .
W7 W 0.771550(13) 0.69176(3) 0.90220(3) 0.02028(13) Uani 1 1 d .
W8 W 0.759453(19) 0.93936(3) -0.08564(3) 0.02842(18) Uani 1 1 d .
C139 C 0.7442(3) 0.7375(5) 0.9648(7) 0.015(3) Uiso 1 1 d D
C140 C 0.7364(4) 0.6331(7) 0.8899(11) 0.044(4) Uiso 1 1 d D
C141 C 0.7511(2) 0.7329(4) 0.8158(5) 0.007(2) Uiso 1 1 d D
C142 C 0.7945(5) 0.6440(9) 0.8338(11) 0.059(5) Uiso 1 1 d D
C143 C 0.8077(3) 0.7519(6) 0.9081(9) 0.019(3) Uiso 1 1 d D
C144 C 0.7990(3) 0.6505(6) 0.9924(7) 0.009(2) Uiso 1 1 d .
C145 C 0.7517(4) 0.6335(7) 1.0677(11) 0.030(3) Uani 1 1 d .
H14A H 0.7373 0.6189 1.0280 0.036 Uiso 1 1 calc R
H14B H 0.7457 0.6715 1.0748 0.036 Uiso 1 1 calc R
C146 C 0.7476(4) 0.6016(7) 1.1351(9) 0.029(3) Uiso 1 1 d .
H14C H 0.7552 0.5648 1.1287 0.044 Uiso 1 1 calc R
H14D H 0.7244 0.6013 1.1452 0.044 Uiso 1 1 calc R
H14E H 0.7606 0.6182 1.1748 0.044 Uiso 1 1 calc R
C147 C 0.8345(4) 0.6427(8) 1.0034(9) 0.027(3) Uani 1 1 d .
C148 C 0.8564(4) 0.6131(7) 1.0530(9) 0.019(3) Uani 1 1 d .
C149 C 0.8479(4) 0.5752(8) 1.1086(9) 0.021(3) Uani 1 1 d .
C150 C 0.8316(4) 0.5244(7) 1.0957(11) 0.038(4) Uani 1 1 d .
H150 H 0.8262 0.5142 1.0479 0.045 Uiso 1 1 calc R
C151 C 0.8239(4) 0.4917(7) 1.1458(9) 0.029(4) Uani 1 1 d .
H151 H 0.8109 0.4609 1.1340 0.035 Uiso 1 1 calc R
C152 C 0.8345(5) 0.5014(9) 1.2161(11) 0.048(5) Uani 1 1 d .
H152 H 0.8298 0.4758 1.2512 0.058 Uiso 1 1 calc R
C153 C 0.8525(4) 0.5499(6) 1.2372(8) 0.025(4) Uani 1 1 d .
H153 H 0.8599 0.5564 1.2852 0.030 Uiso 1 1 calc R
C154 C 0.8586(4) 0.5882(7) 1.1808(9) 0.036(4) Uani 1 1 d .
H154 H 0.8694 0.6212 1.1918 0.044 Uiso 1 1 calc R
C155 C 0.9197(3) 0.6131(7) 1.0700(9) 0.019(3) Uiso 1 1 d .
H15A H 0.9355 0.6072 1.0334 0.022 Uiso 1 1 calc R
H15B H 0.9176 0.5793 1.0967 0.022 Uiso 1 1 calc R
C156 C 0.9326(4) 0.6595(7) 1.1224(9) 0.018(3) Uiso 1 1 d .
C157 C 0.9676(3) 0.6611(5) 1.1423(7) 0.017(3) Uiso 1 1 d .
H157 H 0.9823 0.6361 1.1236 0.021 Uiso 1 1 calc R
C158 C 0.9794(4) 0.7028(6) 1.1924(8) 0.029(4) Uani 1 1 d .
H158 H 1.0018 0.7026 1.2100 0.035 Uiso 1 1 calc R
C159 C 0.9599(5) 0.7402(8) 1.2134(12) 0.045(4) Uani 1 1 d .
H159 H 0.9689 0.7669 1.2446 0.055 Uiso 1 1 calc R
C160 C 0.9248(5) 0.7429(7) 1.1913(11) 0.035(4) Uani 1 1 d .
H160 H 0.9113 0.7711 1.2063 0.042 Uiso 1 1 calc R
C161 C 0.9125(4) 0.7026(6) 1.1476(8) 0.021(3) Uiso 1 1 d .
H161 H 0.8897 0.7029 1.1332 0.025 Uiso 1 1 calc R
C162 C 0.7213(4) 0.8863(6) -0.0979(9) 0.041(4) Uiso 1 1 d D
C163 C 0.7313(5) 0.9801(7) -0.1649(10) 0.082(8) Uani 1 1 d D
C164 C 0.7985(3) 0.9962(6) -0.0839(8) 0.024(3) Uiso 1 1 d D
C165 C 0.7860(3) 0.8956(6) -0.1548(7) 0.026(3) Uani 1 1 d D
C166 C 0.7308(4) 0.9844(7) -0.0155(8) 0.023(3) Uiso 1 1 d D
C167 C 0.7893(5) 0.8970(7) 0.0015(11) 0.035(4) Uani 1 1 d .
C168 C 0.7437(4) 0.8800(9) 0.0840(10) 0.039(4) Uani 1 1 d .
H16A H 0.7283 0.8682 0.0442 0.046 Uiso 1 1 calc R
H16B H 0.7381 0.9171 0.0969 0.046 Uiso 1 1 calc R
C169 C 0.7414(4) 0.8419(8) 0.1494(10) 0.034(4) Uani 1 1 d .
H16C H 0.7448 0.8048 0.1348 0.052 Uiso 1 1 calc R
H16D H 0.7196 0.8453 0.1676 0.052 Uiso 1 1 calc R
H16E H 0.7582 0.8518 0.1866 0.052 Uiso 1 1 calc R
C170 C 0.8245(3) 0.8903(6) 0.0059(8) 0.013(3) Uiso 1 1 d .
C171 C 0.8469(3) 0.8615(7) 0.0579(9) 0.018(3) Uani 1 1 d .
C172 C 0.8406(4) 0.8282(8) 0.1174(10) 0.023(3) Uiso 1 1 d .
C173 C 0.8260(5) 0.7740(7) 0.1082(10) 0.031(4) Uani 1 1 d .
H173 H 0.8202 0.7617 0.0615 0.038 Uiso 1 1 calc R
C174 C 0.8207(4) 0.7414(8) 0.1631(9) 0.025(3) Uani 1 1 d .
H174 H 0.8115 0.7068 0.1554 0.031 Uiso 1 1 calc R
C175 C 0.8295(4) 0.7616(9) 0.2363(9) 0.031(4) Uani 1 1 d .
H175 H 0.8244 0.7400 0.2753 0.037 Uiso 1 1 calc R
C176 C 0.8449(5) 0.8100(9) 0.2502(13) 0.033(3) Uani 1 1 d .
H176 H 0.8527 0.8202 0.2968 0.039 Uiso 1 1 calc R
C177 C 0.8484(4) 0.8449(7) 0.1889(9) 0.015(3) Uiso 1 1 d .
H177 H 0.8562 0.8803 0.1971 0.018 Uiso 1 1 calc R
C178 C 0.9097(4) 0.8559(8) 0.0637(11) 0.037(4) Uiso 1 1 d .
H17C H 0.9247 0.8473 0.0264 0.045 Uiso 1 1 calc R
H17D H 0.9070 0.8231 0.0921 0.045 Uiso 1 1 calc R
C179 C 0.9253(4) 0.9001(8) 0.1121(11) 0.026(3) Uani 1 1 d .
C180 C 0.9102(5) 0.9447(7) 0.1373(10) 0.022(3) Uiso 1 1 d .
H180 H 0.8872 0.9468 0.1259 0.026 Uiso 1 1 calc R
C181 C 0.9234(5) 0.9865(9) 0.1766(11) 0.043(5) Uani 1 1 d .
H181 H 0.9115 1.0180 0.1859 0.052 Uiso 1 1 calc R
C182 C 0.9582(4) 0.9782(6) 0.2033(8) 0.022(3) Uiso 1 1 d .
H182 H 0.9679 1.0035 0.2359 0.027 Uiso 1 1 calc R
C183 C 0.9766(5) 0.9370(7) 0.1843(11) 0.046(5) Uani 1 1 d .
H183 H 0.9991 0.9348 0.2002 0.055 Uiso 1 1 calc R
C184 C 0.9615(4) 0.8963(7) 0.1393(9) 0.033(4) Uani 1 1 d .
H184 H 0.9742 0.8665 0.1261 0.039 Uiso 1 1 calc R
O37 O 0.7252(3) 0.7638(5) 0.9985(7) 0.047(3) Uani 1 1 d D
O38 O 0.7128(3) 0.6031(6) 0.8765(7) 0.050(3) Uani 1 1 d D
O39 O 0.7369(4) 0.7564(7) 0.7656(8) 0.075(4) Uiso 1 1 d D
O40 O 0.8139(3) 0.6212(5) 0.7978(6) 0.044(3) Uani 1 1 d D
O41 O 0.8292(3) 0.7853(5) 0.9094(7) 0.037(3) Uani 1 1 d D
O42 O 0.7856(3) 0.6296(5) 1.0518(5) 0.023(2) Uani 1 1 d .
O43 O 0.7003(3) 0.8516(5) -0.1073(6) 0.044(3) Uani 1 1 d D
O44 O 0.7108(4) 1.0091(7) 0.0180(8) 0.080(5) Uani 1 1 d D
O45 O 0.7222(4) 1.0086(6) -0.2161(8) 0.066(4) Uani 1 1 d D
O46 O 0.8190(3) 1.0297(4) -0.0831(7) 0.045(3) Uani 1 1 d D
O47 O 0.7988(3) 0.8659(5) -0.1955(7) 0.049(3) Uani 1 1 d D
O48 O 0.7782(3) 0.8773(4) 0.0630(6) 0.020(2) Uani 1 1 d .
N19 N 0.8564(3) 0.6715(6) 0.9595(7) 0.025(3) Uani 1 1 d .
N20 N 0.8877(3) 0.6626(5) 0.9762(7) 0.019(2) Uani 1 1 d .
N21 N 0.8874(3) 0.6285(5) 1.0359(7) 0.015(2) Uiso 1 1 d .
N22 N 0.8439(4) 0.9135(7) -0.0456(8) 0.031(3) Uani 1 1 d .
N23 N 0.8757(4) 0.9036(7) -0.0287(9) 0.036(3) Uani 1 1 d .
N24 N 0.8779(3) 0.8721(6) 0.0304(8) 0.022(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'
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
C2 W1 C1 87.8(8) .
C2 W1 C4 93.7(8) .
C1 W1 C4 173.8(8) .
C2 W1 C3 83.6(10) .
C1 W1 C3 78.3(8) .
C4 W1 C3 95.9(8) .
C2 W1 C5 178.0(7) .
C1 W1 C5 91.2(6) .
C4 W1 C5 87.1(6) .
C3 W1 C5 94.5(8) .
C2 W1 C6 93.5(8) .
C1 W1 C6 95.3(7) .
C4 W1 C6 90.6(7) .
C3 W1 C6 173.0(7) .
C5 W1 C6 88.4(6) .
C25 W2 C27 88.5(7) .
C25 W2 C26 89.1(6) .
C27 W2 C26 87.8(6) .
C25 W2 C28 176.4(7) .
C27 W2 C28 90.6(6) .
C26 W2 C28 87.4(6) .
C25 W2 C24 91.3(7) .
C27 W2 C24 176.7(7) .
C26 W2 C24 88.9(5) .
C28 W2 C24 89.5(6) .
C25 W2 C29 96.4(7) .
C27 W2 C29 87.3(6) .
C26 W2 C29 172.5(5) .
C28 W2 C29 87.0(6) .
C24 W2 C29 96.0(6) .
O1 C1 W1 178.0(19) .
O2 C2 W1 169.1(18) .
O3 C3 W1 144.3(18) .
O4 C4 W1 177.4(17) .
O5 C5 W1 166.7(12) .
O6 C6 C9 105.8(15) .
O6 C6 W1 136.0(12) .
C9 C6 W1 118.1(11) .
O6 C7 C8 106.3(16) .
O6 C7 H7A 110.5 .
C8 C7 H7A 110.5 .
O6 C7 H7B 110.5 .
C8 C7 H7B 110.5 .
H7A C7 H7B 108.7 .
C7 C8 H8A 109.5 .
C7 C8 H8B 109.5 .
H8A C8 H8B 109.5 .
C7 C8 H8C 109.5 .
H8A C8 H8C 109.5 .
H8B C8 H8C 109.5 .
N1 C9 C10 111.6(14) .
N1 C9 C6 122.1(15) .
C10 C9 C6 126.0(15) .
N3 C10 C9 102.6(15) .
N3 C10 C11 118.1(15) .
C9 C10 C11 139.2(15) .
C16 C11 C12 117.4(17) .
C16 C11 C10 125.5(16) .
C12 C11 C10 116.9(16) .
C11 C12 C13 119.4(16) .
C11 C12 H12 120.3 .
C13 C12 H12 120.3 .
C14 C13 C12 121.1(18) .
C14 C13 H13 119.5 .
C12 C13 H13 119.5 .
C15 C14 C13 116.0(18) .
C15 C14 H14 122.0 .
C13 C14 H14 122.0 .
C14 C15 C16 127.5(19) .
C14 C15 H15 116.3 .
C16 C15 H15 116.2 .
C11 C16 C15 118.2(18) .
C11 C16 H16 120.9 .
C15 C16 H16 120.9 .
N3 C17 C18 109.7(16) .
N3 C17 H17A 109.7 .
C18 C17 H17A 109.7 .
N3 C17 H17B 109.7 .
C18 C17 H17B 109.7 .
H17A C17 H17B 108.2 .
C19 C18 C23 125(2) .
C19 C18 C17 119.9(18) .
C23 C18 C17 115.0(19) .
C18 C19 C20 120.7(19) .
C18 C19 H19 119.6 .
C20 C19 H19 119.6 .
C21 C20 C19 120.0(18) .
C21 C20 H20 120.0 .
C19 C20 H20 120.0 .
C20 C21 C22 116.6(19) .
C20 C21 H21 121.7 .
C22 C21 H21 121.7 .
C23 C22 C21 121.6(17) .
C23 C22 H22 119.2 .
C21 C22 H22 119.2 .
C18 C23 C22 116(2) .
C18 C23 H23 122.2 .
C22 C23 H23 122.2 .
O7 C24 W2 173.7(14) .
O8 C25 W2 175.8(15) .
O9 C26 W2 174.0(11) .
O10 C27 W2 172.7(14) .
O11 C28 W2 172.6(14) .
C32 C29 O12 106.7(16) .
C32 C29 W2 125.8(14) .
O12 C29 W2 127.2(11) .
C31 C30 O12 106.4(14) .
C31 C30 H30A 110.4 .
O12 C30 H30A 110.4 .
C31 C30 H30B 110.5 .
O12 C30 H30B 110.5 .
H30A C30 H30B 108.6 .
C30 C31 H31A 109.5 .
C30 C31 H31B 109.5 .
H31A C31 H31B 109.5 .
C30 C31 H31C 109.5 .
H31A C31 H31C 109.5 .
H31B C31 H31C 109.5 .
C29 C32 N4 123.4(17) .
C29 C32 C33 135.1(17) .
N4 C32 C33 101.4(14) .
N6 C33 C32 107.2(14) .
N6 C33 C34 121.4(15) .
C32 C33 C34 131.4(14) .
C39 C34 C35 118.5(18) .
C39 C34 C33 122.5(17) .
C35 C34 C33 119.1(17) .
C34 C35 C36 120.3(18) .
C34 C35 H35 119.8 .
C36 C35 H35 119.8 .
C37 C36 C35 120.0(17) .
C37 C36 H36 120.0 .
C35 C36 H36 120.0 .
C36 C37 C38 119.2(17) .
C36 C37 H37 120.4 .
C38 C37 H37 120.4 .
C39 C38 C37 121.5(18) .
C39 C38 H38 119.3 .
C37 C38 H38 119.3 .
C34 C39 C38 120.3(18) .
C34 C39 H39 119.8 .
C38 C39 H39 119.8 .
N6 C40 C41 112.9(12) .
N6 C40 H40A 109.0 .
C41 C40 H40A 109.0 .
N6 C40 H40B 109.0 .
C41 C40 H40B 109.0 .
H40A C40 H40B 107.8 .
C46 C41 C42 118.8(18) .
C46 C41 C40 117.1(15) .
C42 C41 C40 124.0(15) .
C41 C42 C43 121.7(18) .
C41 C42 H42 119.1 .
C43 C42 H42 119.1 .
C42 C43 C44 112.6(18) .
C42 C43 H43 123.7 .
C44 C43 H43 123.7 .
C45 C44 C43 124.8(19) .
C45 C44 H44 117.6 .
C43 C44 H44 117.6 .
C44 C45 C46 120(2) .
C44 C45 H45 120.2 .
C46 C45 H45 120.2 .
C41 C46 C45 122.5(19) .
C41 C46 H46 118.8 .
C45 C46 H46 118.8 .
C6 O6 C7 116.7(15) .
C29 O12 C30 122.4(14) .
C9 N1 N2 108.1(14) .
N3 N2 N1 106.2(14) .
N2 N3 C10 111.3(15) .
N2 N3 C17 115.7(15) .
C10 N3 C17 133.0(17) .
N5 N4 C32 112.6(15) .
N4 N5 N6 106.1(13) .
C33 N6 N5 112.6(14) .
C33 N6 C40 132.0(15) .
N5 N6 C40 115.2(13) .
C51 W3 C47 88.9(9) .
C51 W3 C50 89.4(8) .
C47 W3 C50 172.9(9) .
C51 W3 C49 91.6(7) .
C47 W3 C49 88.7(8) .
C50 W3 C49 84.5(7) .
C51 W3 C48 175.9(8) .
C47 W3 C48 94.9(9) .
C50 W3 C48 86.7(7) .
C49 W3 C48 86.7(6) .
C51 W3 C52 89.5(7) .
C47 W3 C52 94.9(8) .
C50 W3 C52 91.9(6) .
C49 W3 C52 176.2(5) .
C48 W3 C52 91.9(6) .
C70 W4 C74 94.9(7) .
C70 W4 C73 173.1(7) .
C74 W4 C73 91.7(6) .
C70 W4 C72 90.1(7) .
C74 W4 C72 82.7(7) .
C73 W4 C72 88.5(7) .
C70 W4 C71 87.7(7) .
C74 W4 C71 174.8(6) .
C73 W4 C71 85.6(6) .
C72 W4 C71 92.7(8) .
C70 W4 C75 95.9(7) .
C74 W4 C75 87.1(5) .
C73 W4 C75 86.7(6) .
C72 W4 C75 168.6(7) .
C71 W4 C75 97.2(6) .
O13 C47 W3 176(2) .
O14 C48 W3 171.7(15) .
O15 C49 W3 170.0(12) .
O16 C50 W3 174.9(16) .
O17 C51 W3 170.9(17) .
O18 C52 C55 103.0(11) .
O18 C52 W3 133.7(9) .
C55 C52 W3 123.3(9) .
O18 C53 C54 105.6(14) .
O18 C53 H53A 110.6 .
C54 C53 H53A 110.6 .
O18 C53 H53B 110.6 .
C54 C53 H53B 110.6 .
H53A C53 H53B 108.8 .
C53 C54 H54A 109.5 .
C53 C54 H54B 109.5 .
H54A C54 H54B 109.5 .
C53 C54 H54C 109.5 .
H54A C54 H54C 109.5 .
H54B C54 H54C 109.5 .
C56 C55 N7 112.9(14) .
C56 C55 C52 130.9(14) .
N7 C55 C52 116.0(14) .
C55 C56 C57 134.8(15) .
C55 C56 N9 98.7(15) .
C57 C56 N9 126.1(16) .
C62 C57 C58 117.6(19) .
C62 C57 C56 121.8(17) .
C58 C57 C56 120.3(19) .
C59 C58 C57 120.1(19) .
C59 C58 H58 119.9 .
C57 C58 H58 119.9 .
C58 C59 C60 120.8(18) .
C58 C59 H59 119.6 .
C60 C59 H59 119.6 .
C61 C60 C59 120.6(18) .
C61 C60 H60 119.7 .
C59 C60 H60 119.7 .
C60 C61 C62 118.5(17) .
C60 C61 H61 120.8 .
C62 C61 H61 120.8 .
C57 C62 C61 122.3(17) .
C57 C62 H62 118.8 .
C61 C62 H62 118.8 .
N9 C63 C64 116.4(16) .
N9 C63 H63A 108.2 .
C64 C63 H63A 108.2 .
N9 C63 H63B 108.2 .
C64 C63 H63B 108.2 .
H63A C63 H63B 107.3 .
C65 C64 C63 125.0(16) .
C65 C64 C69 117.5(18) .
C63 C64 C69 117.4(17) .
C64 C65 C66 117.8(18) .
C64 C65 H65 121.1 .
C66 C65 H65 121.1 .
C67 C66 C65 130(2) .
C67 C66 H66 114.8 .
C65 C66 H66 114.8 .
C66 C67 C68 113.1(17) .
C66 C67 H67 123.4 .
C68 C67 H67 123.4 .
C69 C68 C67 121.4(16) .
C69 C68 H68 119.3 .
C67 C68 H68 119.3 .
C68 C69 C64 119.5(18) .
C68 C69 H69 120.2 .
C64 C69 H69 120.2 .
O22 C70 W4 169.6(16) .
O20 C71 O20 0.0(19) 1
O20 C71 W4 175.3(15) 1
O20 C71 W4 175.3(15) .
O21 C72 W4 162.5(17) .
O19 C73 W4 176.7(14) .
O23 C74 W4 178.2(12) .
O24 C75 C78 107.8(14) .
O24 C75 W4 129.3(11) .
C78 C75 W4 122.9(12) .
C77 C76 O24 109.6(16) .
C77 C76 H76A 109.8 .
O24 C76 H76A 109.8 .
C77 C76 H76B 109.8 .
O24 C76 H76B 109.8 .
H76A C76 H76B 108.2 .
C76 C77 H77A 109.5 .
C76 C77 H77B 109.5 .
H77A C77 H77B 109.5 .
C76 C77 H77C 109.5 .
H77A C77 H77C 109.5 .
H77B C77 H77C 109.5 .
N10 C78 C79 107.0(15) .
N10 C78 C75 122.8(17) .
C79 C78 C75 130.0(15) .
N12 C79 C78 107.5(15) .
N12 C79 C80 117.9(14) .
C78 C79 C80 134.4(14) .
C81 C80 C85 120.7(18) .
C81 C80 C79 118.1(16) .
C85 C80 C79 121.1(16) .
C80 C81 C82 116.4(18) .
C80 C81 H81 121.8 .
C82 C81 H81 121.8 .
C83 C82 C81 123.5(19) .
C83 C82 H82 118.2 .
C81 C82 H82 118.2 .
C82 C83 C84 117.7(19) .
C82 C83 H83 121.2 .
C84 C83 H83 121.2 .
C85 C84 C83 122.3(19) .
C85 C84 H84 118.9 .
C83 C84 H84 118.9 .
C84 C85 C80 119.3(19) .
C84 C85 H85 120.3 .
C80 C85 H85 120.3 .
N12 C86 C87 115.2(14) .
N12 C86 H86A 108.5 .
C87 C86 H86A 108.5 .
N12 C86 H86B 108.5 .
C87 C86 H86B 108.5 .
H86A C86 H86B 107.5 .
C92 C87 C88 122.9(17) .
C92 C87 C86 117.3(15) .
C88 C87 C86 119.5(16) .
C87 C88 C89 115.0(16) .
C87 C88 H88 122.5 .
C89 C88 H88 122.5 .
C90 C89 C88 118.3(15) .
C90 C89 H89 120.8 .
C88 C89 H89 120.8 .
C91 C90 C89 123.3(18) .
C91 C90 H90 118.4 .
C89 C90 H90 118.4 .
C90 C91 C92 119.6(16) .
C90 C91 H91 120.2 .
C92 C91 H91 120.2 .
C87 C92 C91 120.4(15) .
C87 C92 H92 119.8 .
C91 C92 H92 119.8 .
C52 O18 C53 119.7(12) .
O20 O20 C71 0(10) 1
C75 O24 C76 120.9(14) .
N8 N7 C55 107.7(15) .
N7 N8 N9 109.2(14) .
N8 N9 C56 111.4(15) .
N8 N9 C63 122.6(15) .
C56 N9 C63 125.9(17) .
N11 N10 C78 108.7(16) .
N10 N11 N12 105.8(13) .
C79 N12 N11 110.9(13) .
C79 N12 C86 135.6(15) .
N11 N12 C86 113.4(13) .
C97 W5 C95 87.7(7) .
C97 W5 C93 95.9(8) .
C95 W5 C93 85.5(6) .
C97 W5 C96 88.4(8) .
C95 W5 C96 94.0(6) .
C93 W5 C96 175.6(7) .
C97 W5 C94 173.7(7) .
C95 W5 C94 87.6(6) .
C93 W5 C94 87.9(6) .
C96 W5 C94 87.7(7) .
C97 W5 C98 89.1(7) .
C95 W5 C98 176.1(6) .
C93 W5 C98 92.6(7) .
C96 W5 C98 88.1(6) .
C94 W5 C98 95.7(6) .
C120 W6 C116 87.9(8) .
C120 W6 C117 175.9(7) .
C116 W6 C117 92.4(7) .
C120 W6 C119 89.4(7) .
C116 W6 C119 176.6(7) .
C117 W6 C119 90.1(7) .
C120 W6 C118 78.0(7) .
C116 W6 C118 92.0(7) .
C117 W6 C118 97.9(7) .
C119 W6 C118 85.4(7) .
C120 W6 C121 90.4(7) .
C116 W6 C121 92.4(7) .
C117 W6 C121 93.6(7) .
C119 W6 C121 89.7(7) .
C118 W6 C121 167.4(8) .
O25 C93 W5 176.6(14) .
O26 C94 W5 172.5(13) .
O27 C95 W5 170.1(12) .
O28 C96 W5 170.2(16) .
O29 C97 W5 178.5(18) .
O30 C98 C101 104.2(14) .
O30 C98 W5 135.9(12) .
C101 C98 W5 120.0(11) .
O30 C99 C100 103.3(15) .
O30 C99 H99A 111.1 .
C100 C99 H99A 111.1 .
O30 C99 H99B 111.1 .
C100 C99 H99B 111.1 .
H99A C99 H99B 109.1 .
C99 C100 H10A 109.5 .
C99 C100 H10B 109.5 .
H10A C100 H10B 109.5 .
C99 C100 H10C 109.5 .
H10A C100 H10C 109.5 .
H10B C100 H10C 109.5 .
N13 C101 C102 112.0(14) .
N13 C101 C98 121.6(14) .
C102 C101 C98 126.1(15) .
N15 C102 C101 104.2(16) .
N15 C102 C103 119.4(17) .
C101 C102 C103 136.3(16) .
C104 C103 C108 121.8(18) .
C104 C103 C102 114.3(16) .
C108 C103 C102 123.9(17) .
C103 C104 C105 116.0(17) .
C103 C104 H104 122.0 .
C105 C104 H104 122.0 .
C106 C105 C104 120.5(17) .
C106 C105 H105 119.8 .
C104 C105 H105 119.8 .
C105 C106 C107 120.0(18) .
C105 C106 H106 120.0 .
C107 C106 H106 120.0 .
C108 C107 C106 121(2) .
C108 C107 H107 119.5 .
C106 C107 H107 119.5 .
C107 C108 C103 120(2) .
C107 C108 H108 120.0 .
C103 C108 H108 120.0 .
N15 C109 C110 114.5(15) .
N15 C109 H10D 108.6 .
C110 C109 H10D 108.6 .
N15 C109 H10E 108.6 .
C110 C109 H10E 108.6 .
H10D C109 H10E 107.6 .
C115 C110 C111 121.4(19) .
C115 C110 C109 121.4(17) .
C111 C110 C109 117.0(16) .
C112 C111 C110 112.8(16) .
C112 C111 H111 123.6 .
C110 C111 H111 123.6 .
C113 C112 C111 128.3(17) .
C113 C112 H112 115.8 .
C111 C112 H112 115.8 .
C112 C113 C114 113.6(18) .
C112 C113 H113 123.2 .
C114 C113 H113 123.2 .
C115 C114 C113 120.7(18) .
C115 C114 H114 119.6 .
C113 C114 H114 119.6 .
C110 C115 C114 122.7(19) .
C110 C115 H115 118.6 .
C114 C115 H115 118.6 .
O35 C116 O35 0.0(13) 1
O35 C116 W6 174.9(15) 1
O35 C116 W6 174.9(15) .
O31 C117 W6 175.1(15) .
O32 C118 W6 157.3(14) .
O33 C119 W6 179.5(19) .
O34 C120 W6 179.0(16) .
O36 C121 C124 107.0(15) .
O36 C121 W6 130.1(16) .
C124 C121 W6 122.8(15) .
O36 C122 C123 109.7(16) .
O36 C122 H12A 109.7 .
C123 C122 H12A 109.7 .
O36 C122 H12B 109.7 .
C123 C122 H12B 109.7 .
H12A C122 H12B 108.2 .
C122 C123 H12C 109.5 .
C122 C123 H12D 109.5 .
H12C C123 H12D 109.5 .
C122 C123 H12E 109.5 .
H12C C123 H12E 109.5 .
H12D C123 H12E 109.5 .
C125 C124 N16 108.4(15) .
C125 C124 C121 133.3(16) .
N16 C124 C121 116.9(16) .
N18 C125 C124 105.5(16) .
N18 C125 C126 122.0(17) .
C124 C125 C126 131.5(17) .
C131 C126 C127 119.4(17) .
C131 C126 C125 117.4(16) .
C127 C126 C125 123.2(17) .
C128 C127 C126 122.1(19) .
C128 C127 H127 119.0 .
C126 C127 H127 119.0 .
C127 C128 C129 120(2) .
C127 C128 H128 120.0 .
C129 C128 H128 120.0 .
C128 C129 C130 124.6(19) .
C128 C129 H129 117.7 .
C130 C129 H129 117.7 .
C129 C130 C131 112.4(18) .
C129 C130 H130 123.8 .
C131 C130 H130 123.8 .
C126 C131 C130 121.3(18) .
C126 C131 H131 119.3 .
C130 C131 H131 119.3 .
C133 C132 N18 118.9(16) .
C133 C132 H13A 107.6 .
N18 C132 H13A 107.6 .
C133 C132 H13B 107.6 .
N18 C132 H13B 107.6 .
H13A C132 H13B 107.0 .
C134 C133 C132 114(2) .
C134 C133 C138 123(2) .
C132 C133 C138 123.1(17) .
C135 C134 C133 116(2) .
C135 C134 H134 122.1 .
C133 C134 H134 122.1 .
C134 C135 C136 125(2) .
C134 C135 H135 117.7 .
C136 C135 H135 117.7 .
C137 C136 C135 111.7(16) .
C137 C136 H136 124.1 .
C135 C136 H136 124.1 .
C138 C137 C136 127.5(18) .
C138 C137 H137 116.2 .
C136 C137 H137 116.2 .
C137 C138 C133 116.9(18) .
C137 C138 H138 121.5 .
C133 C138 H138 121.5 .
C98 O30 C99 116.9(15) .
O35 O35 C116 0(10) 1
C121 O36 C122 124.1(15) .
N14 N13 C101 105.7(15) .
N13 N14 N15 109.8(14) .
C102 N15 N14 108.1(15) .
C102 N15 C109 132.6(17) .
N14 N15 C109 119.0(14) .
N17 N16 C124 109.8(16) .
N16 N17 N18 105.5(14) .
C125 N18 N17 110.4(15) .
C125 N18 C132 133.4(16) .
N17 N18 C132 115.6(15) .
C139 W7 C142 174.1(8) .
C139 W7 C140 93.3(7) .
C142 W7 C140 82.0(9) .
C139 W7 C141 88.4(5) .
C142 W7 C141 88.1(8) .
C140 W7 C141 91.5(7) .
C139 W7 C143 88.9(6) .
C142 W7 C143 95.7(8) .
C140 W7 C143 176.6(8) .
C141 W7 C143 85.9(6) .
C139 W7 C144 94.7(6) .
C142 W7 C144 89.2(8) .
C140 W7 C144 93.8(7) .
C141 W7 C144 173.7(4) .
C143 W7 C144 88.6(6) .
C162 W8 C165 90.9(7) .
C162 W8 C163 81.9(8) .
C165 W8 C163 95.2(8) .
C162 W8 C164 174.3(7) .
C165 W8 C164 86.4(6) .
C163 W8 C164 93.4(7) .
C162 W8 C166 88.0(7) .
C165 W8 C166 178.5(6) .
C163 W8 C166 83.8(8) .
C164 W8 C166 94.7(6) .
C162 W8 C167 98.4(7) .
C165 W8 C167 86.2(7) .
C163 W8 C167 178.6(8) .
C164 W8 C167 86.4(6) .
C166 W8 C167 94.9(7) .
O37 C139 W7 174.2(13) .
O38 C140 W7 170.8(18) .
O39 C141 W7 175.7(12) .
O40 C142 W7 166.8(19) .
O41 C143 W7 177.2(16) .
O42 C144 C147 106.3(13) .
O42 C144 W7 126.0(10) .
C147 C144 W7 127.6(11) .
O42 C145 C146 107.7(14) .
O42 C145 H14A 110.2 .
C146 C145 H14A 110.2 .
O42 C145 H14B 110.2 .
C146 C145 H14B 110.2 .
H14A C145 H14B 108.5 .
C145 C146 H14C 109.5 .
C145 C146 H14D 109.5 .
H14C C146 H14D 109.5 .
C145 C146 H14E 109.5 .
H14C C146 H14E 109.5 .
H14D C146 H14E 109.5 .
C148 C147 N19 104.3(15) .
C148 C147 C144 135.8(16) .
N19 C147 C144 119.9(17) .
N21 C148 C147 103.7(16) .
N21 C148 C149 127.6(16) .
C147 C148 C149 128.6(15) .
C154 C149 C150 117.6(18) .
C154 C149 C148 117.4(18) .
C150 C149 C148 124.9(18) .
C151 C150 C149 124(2) .
C151 C150 H150 118.0 .
C149 C150 H150 118.0 .
C150 C151 C152 121(2) .
C150 C151 H151 119.7 .
C152 C151 H151 119.7 .
C151 C152 C153 121.5(18) .
C151 C152 H152 119.3 .
C153 C152 H152 119.3 .
C152 C153 C154 116.9(16) .
C152 C153 H153 121.6 .
C154 C153 H153 121.6 .
C149 C154 C153 119.1(17) .
C149 C154 H154 120.5 .
C153 C154 H154 120.5 .
N21 C155 C156 109.1(14) .
N21 C155 H15A 109.9 .
C156 C155 H15A 109.9 .
N21 C155 H15B 109.9 .
C156 C155 H15B 109.9 .
H15A C155 H15B 108.3 .
C157 C156 C161 117.6(15) .
C157 C156 C155 117.2(14) .
C161 C156 C155 125.0(15) .
C156 C157 C158 117.3(14) .
C156 C157 H157 121.4 .
C158 C157 H157 121.4 .
C159 C158 C157 121.7(17) .
C159 C158 H158 119.1 .
C157 C158 H158 119.1 .
C158 C159 C160 123(2) .
C158 C159 H159 118.3 .
C160 C159 H159 118.3 .
C161 C160 C159 116.5(19) .
C161 C160 H160 121.8 .
C159 C160 H160 121.8 .
C160 C161 C156 123.2(16) .
C160 C161 H161 118.4 .
C156 C161 H161 118.4 .
O43 C162 W8 174.5(16) .
O45 C163 W8 164.0(18) .
O46 C164 W8 176.7(14) .
O47 C165 W8 172.9(13) .
O44 C166 W8 171.3(15) .
O48 C167 C170 107.3(16) .
O48 C167 W8 126.8(13) .
C170 C167 W8 125.6(13) .
O48 C168 C169 107.2(14) .
O48 C168 H16A 110.3 .
C169 C168 H16A 110.3 .
O48 C168 H16B 110.3 .
C169 C168 H16B 110.3 .
H16A C168 H16B 108.5 .
C168 C169 H16C 109.5 .
C168 C169 H16D 109.5 .
H16C C169 H16D 109.5 .
C168 C169 H16E 109.5 .
H16C C169 H16E 109.5 .
H16D C169 H16E 109.5 .
N22 C170 C167 121.0(15) .
N22 C170 C171 107.7(12) .
C167 C170 C171 131.3(14) .
N24 C171 C172 127.3(15) .
N24 C171 C170 101.0(13) .
C172 C171 C170 131.6(13) .
C177 C172 C171 122.2(17) .
C177 C172 C173 115.9(17) .
C171 C172 C173 121.9(17) .
C174 C173 C172 123.1(18) .
C174 C173 H173 118.4 .
C172 C173 H173 118.4 .
C173 C174 C175 117.9(18) .
C173 C174 H174 121.1 .
C175 C174 H174 121.1 .
C176 C175 C174 123.3(18) .
C176 C175 H175 118.3 .
C174 C175 H175 118.3 .
C175 C176 C177 116(2) .
C175 C176 H176 122.0 .
C177 C176 H176 122.0 .
C172 C177 C176 123.3(18) .
C172 C177 H177 118.4 .
C176 C177 H177 118.4 .
N24 C178 C179 112.0(16) .
N24 C178 H17C 109.2 .
C179 C178 H17C 109.2 .
N24 C178 H17D 109.2 .
C179 C178 H17D 109.2 .
H17C C178 H17D 107.9 .
C180 C179 C184 112.4(16) .
C180 C179 C178 127.7(16) .
C184 C179 C178 120.0(16) .
C181 C180 C179 129.5(19) .
C181 C180 H180 115.2 .
C179 C180 H180 115.3 .
C180 C181 C182 114.1(18) .
C180 C181 H181 123.0 .
C182 C181 H181 123.0 .
C183 C182 C181 123.8(17) .
C183 C182 H182 118.1 .
C181 C182 H182 118.1 .
C182 C183 C184 118.7(18) .
C182 C183 H183 120.6 .
C184 C183 H183 120.6 .
C183 C184 C179 121.0(16) .
C183 C184 H184 119.5 .
C179 C184 H184 119.5 .
C144 O42 C145 125.8(14) .
C167 O48 C168 125.9(14) .
N20 N19 C147 114.0(15) .
N19 N20 N21 103.3(12) .
C148 N21 N20 114.5(14) .
C148 N21 C155 128.9(16) .
N20 N21 C155 116.6(13) .
N23 N22 C170 109.9(14) .
N22 N23 N24 107.8(13) .
N23 N24 C171 113.5(14) .
N23 N24 C178 121.0(14) .
C171 N24 C178 125.3(16) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
W1 C2 1.943(15) .
W1 C1 1.947(18) .
W1 C4 2.035(12) .
W1 C3 2.067(18) .
W1 C5 2.088(10) .
W1 C6 2.19(2) .
W2 C25 1.981(11) .
W2 C27 1.987(12) .
W2 C26 2.004(10) .
W2 C28 2.023(11) .
W2 C24 2.114(12) .
W2 C29 2.208(19) .
C1 O1 1.147(19) .
C2 O2 1.204(9) .
C3 O3 1.229(9) .
C4 O4 1.195(9) .
C5 O5 1.176(9) .
C6 O6 1.29(2) .
C6 C9 1.54(2) .
C7 O6 1.46(2) .
C7 C8 1.54(3) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C8 H8A 0.9600 .
C8 H8B 0.9600 .
C8 H8C 0.9600 .
C9 N1 1.31(2) .
C9 C10 1.39(2) .
C10 N3 1.37(2) .
C10 C11 1.49(2) .
C11 C16 1.37(3) .
C11 C12 1.42(2) .
C12 C13 1.44(3) .
C12 H12 0.9300 .
C13 C14 1.37(3) .
C13 H13 0.9300 .
C14 C15 1.30(3) .
C14 H14 0.9300 .
C15 C16 1.39(3) .
C15 H15 0.9300 .
C16 H16 0.9300 .
C17 N3 1.46(2) .
C17 C18 1.60(3) .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C18 C19 1.33(3) .
C18 C23 1.35(3) .
C19 C20 1.52(2) .
C19 H19 0.9300 .
C20 C21 1.28(3) .
C20 H20 0.9300 .
C21 C22 1.55(3) .
C21 H21 0.9300 .
C22 C23 1.43(3) .
C22 H22 0.9300 .
C23 H23 0.9300 .
C24 O7 1.192(9) .
C25 O8 1.199(9) .
C26 O9 1.184(8) .
C27 O10 1.182(9) .
C28 O11 1.194(9) .
C29 C32 1.30(2) .
C29 O12 1.35(2) .
C30 C31 1.51(2) .
C30 O12 1.53(2) .
C30 H30A 0.9700 .
C30 H30B 0.9700 .
C31 H31A 0.9600 .
C31 H31B 0.9600 .
C31 H31C 0.9600 .
C32 N4 1.40(2) .
C32 C33 1.45(2) .
C33 N6 1.28(2) .
C33 C34 1.52(2) .
C34 C39 1.35(3) .
C34 C35 1.39(3) .
C35 C36 1.40(3) .
C35 H35 0.9300 .
C36 C37 1.33(2) .
C36 H36 0.9300 .
C37 C38 1.38(3) .
C37 H37 0.9300 .
C38 C39 1.37(3) .
C38 H38 0.9300 .
C39 H39 0.9300 .
C40 N6 1.506(17) .
C40 C41 1.54(2) .
C40 H40A 0.9700 .
C40 H40B 0.9700 .
C41 C46 1.33(2) .
C41 C42 1.39(2) .
C42 C43 1.45(3) .
C42 H42 0.9300 .
C43 C44 1.44(3) .
C43 H43 0.9300 .
C44 C45 1.29(3) .
C44 H44 0.9300 .
C45 C46 1.39(3) .
C45 H45 0.9300 .
C46 H46 0.9300 .
N1 N2 1.37(2) .
N2 N3 1.36(2) .
N4 N5 1.29(2) .
N5 N6 1.35(2) .
W3 C51 1.973(14) .
W3 C47 1.974(14) .
W3 C50 1.976(14) .
W3 C49 2.031(13) .
W3 C48 2.072(13) .
W3 C52 2.143(14) .
W4 C70 1.987(14) .
W4 C74 1.999(10) .
W4 C73 2.013(11) .
W4 C72 2.024(13) .
W4 C71 2.092(14) .
W4 C75 2.219(16) .
C47 O13 1.191(9) .
C48 O14 1.199(9) .
C49 O15 1.197(9) .
C50 O16 1.193(9) .
C51 O17 1.213(9) .
C52 O18 1.331(17) .
C52 C55 1.568(19) .
C53 O18 1.468(18) .
C53 C54 1.50(3) .
C53 H53A 0.9700 .
C53 H53B 0.9700 .
C54 H54A 0.9600 .
C54 H54B 0.9600 .
C54 H54C 0.9600 .
C55 C56 1.38(2) .
C55 N7 1.38(2) .
C56 C57 1.42(3) .
C56 N9 1.43(2) .
C57 C62 1.37(3) .
C57 C58 1.38(3) .
C58 C59 1.36(3) .
C58 H58 0.9300 .
C59 C60 1.40(3) .
C59 H59 0.9300 .
C60 C61 1.31(2) .
C60 H60 0.9300 .
C61 C62 1.41(2) .
C61 H61 0.9300 .
C62 H62 0.9300 .
C63 N9 1.44(2) .
C63 C64 1.49(2) .
C63 H63A 0.9700 .
C63 H63B 0.9700 .
C64 C65 1.34(3) .
C64 C69 1.50(2) .
C65 C66 1.35(3) .
C65 H65 0.9300 .
C66 C67 1.28(2) .
C66 H66 0.9300 .
C67 C68 1.49(2) .
C67 H67 0.9300 .
C68 C69 1.30(2) .
C68 H68 0.9300 .
C69 H69 0.9300 .
C70 O22 1.186(9) .
C71 O20 1.197(9) 1
C71 O20 1.197(9) .
C72 O21 1.199(9) .
C73 O19 1.206(8) .
C74 O23 1.189(9) .
C75 O24 1.33(2) .
C75 C78 1.40(2) .
C76 C77 1.50(3) .
C76 O24 1.51(2) .
C76 H76A 0.9700 .
C76 H76B 0.9700 .
C77 H77A 0.9600 .
C77 H77B 0.9600 .
C77 H77C 0.9600 .
C78 N10 1.36(2) .
C78 C79 1.39(2) .
C79 N12 1.267(19) .
C79 C80 1.56(2) .
C80 C81 1.36(3) .
C80 C85 1.37(3) .
C81 C82 1.49(3) .
C81 H81 0.9300 .
C82 C83 1.26(3) .
C82 H82 0.9300 .
C83 C84 1.42(2) .
C83 H83 0.9300 .
C84 C85 1.36(3) .
C84 H84 0.9300 .
C85 H85 0.9300 .
C86 N12 1.486(19) .
C86 C87 1.51(3) .
C86 H86A 0.9700 .
C86 H86B 0.9700 .
C87 C92 1.31(2) .
C87 C88 1.42(3) .
C88 C89 1.46(3) .
C88 H88 0.9300 .
C89 C90 1.38(2) .
C89 H89 0.9300 .
C90 C91 1.30(2) .
C90 H90 0.9300 .
C91 C92 1.42(2) .
C91 H91 0.9300 .
C92 H92 0.9300 .
O20 O20 0.00(5) 1
N7 N8 1.267(19) .
N8 N9 1.35(2) .
N10 N11 1.33(2) .
N11 N12 1.39(2) .
W5 C97 1.977(14) .
W5 C95 1.990(11) .
W5 C93 2.017(12) .
W5 C96 2.052(13) .
W5 C94 2.058(13) .
W5 C98 2.189(19) .
W6 C120 1.960(14) .
W6 C116 1.970(13) .
W6 C117 1.973(12) .
W6 C119 1.985(13) .
W6 C118 2.015(13) .
W6 C121 2.18(2) .
C93 O25 1.200(9) .
C94 O26 1.174(9) .
C95 O27 1.205(8) .
C96 O28 1.192(9) .
C97 O29 1.189(9) .
C98 O30 1.30(2) .
C98 C101 1.58(2) .
C99 O30 1.49(2) .
C99 C100 1.51(3) .
C99 H99A 0.9700 .
C99 H99B 0.9700 .
C100 H10A 0.9600 .
C100 H10B 0.9600 .
C100 H10C 0.9600 .
C101 N13 1.31(2) .
C101 C102 1.36(2) .
C102 N15 1.30(2) .
C102 C103 1.54(3) .
C103 C104 1.38(2) .
C103 C108 1.38(3) .
C104 C105 1.50(2) .
C104 H104 0.9300 .
C105 C106 1.34(3) .
C105 H105 0.9300 .
C106 C107 1.39(3) .
C106 H106 0.9300 .
C107 C108 1.37(3) .
C107 H107 0.9300 .
C108 H108 0.9300 .
C109 N15 1.45(2) .
C109 C110 1.54(3) .
C109 H10D 0.9700 .
C109 H10E 0.9700 .
C110 C115 1.32(3) .
C110 C111 1.43(3) .
C111 C112 1.42(3) .
C111 H111 0.9300 .
C112 C113 1.35(3) .
C112 H112 0.9300 .
C113 C114 1.43(3) .
C113 H113 0.9300 .
C114 C115 1.38(3) .
C114 H114 0.9300 .
C115 H115 0.9300 .
C116 O35 1.179(9) 1
C116 O35 1.179(9) .
C117 O31 1.204(9) .
C118 O32 1.215(9) .
C119 O33 1.193(9) .
C120 O34 1.208(9) .
C121 O36 1.31(3) .
C121 C124 1.46(3) .
C122 O36 1.40(2) .
C122 C123 1.41(3) .
C122 H12A 0.9700 .
C122 H12B 0.9700 .
C123 H12C 0.9600 .
C123 H12D 0.9600 .
C123 H12E 0.9600 .
C124 C125 1.39(2) .
C124 N16 1.41(2) .
C125 N18 1.38(2) .
C125 C126 1.47(3) .
C126 C131 1.37(3) .
C126 C127 1.40(3) .
C127 C128 1.27(3) .
C127 H127 0.9300 .
C128 C129 1.36(3) .
C128 H128 0.9300 .
C129 C130 1.42(3) .
C129 H129 0.9300 .
C130 C131 1.43(2) .
C130 H130 0.9300 .
C131 H131 0.9300 .
C132 C133 1.42(3) .
C132 N18 1.47(2) .
C132 H13A 0.9700 .
C132 H13B 0.9700 .
C133 C134 1.35(3) .
C133 C138 1.44(3) .
C134 C135 1.32(3) .
C134 H134 0.9300 .
C135 C136 1.49(3) .
C135 H135 0.9300 .
C136 C137 1.36(2) .
C136 H136 0.9300 .
C137 C138 1.27(3) .
C137 H137 0.9300 .
C138 H138 0.9300 .
O35 O35 0.00(5) 1
N13 N14 1.27(2) .
N14 N15 1.38(2) .
N16 N17 1.35(2) .
N17 N18 1.43(2) .
W7 C139 1.993(12) .
W7 C142 1.994(15) .
W7 C140 2.011(14) .
W7 C141 2.012(10) .
W7 C143 2.061(13) .
W7 C144 2.180(15) .
W8 C162 2.002(12) .
W8 C165 2.025(12) .
W8 C163 2.044(15) .
W8 C164 2.088(12) .
W8 C166 2.103(13) .
W8 C167 2.20(2) .
C139 O37 1.202(9) .
C140 O38 1.207(9) .
C141 O39 1.200(9) .
C142 O40 1.194(9) .
C143 O41 1.183(9) .
C144 O42 1.358(17) .
C144 C147 1.43(2) .
C145 O42 1.409(19) .
C145 C146 1.49(3) .
C145 H14A 0.9700 .
C145 H14B 0.9700 .
C146 H14C 0.9600 .
C146 H14D 0.9600 .
C146 H14E 0.9600 .
C147 C148 1.42(3) .
C147 N19 1.42(2) .
C148 N21 1.35(2) .
C148 C149 1.44(3) .
C149 C154 1.41(3) .
C149 C150 1.41(3) .
C150 C151 1.28(3) .
C150 H150 0.9300 .
C151 C152 1.36(3) .
C151 H151 0.9300 .
C152 C153 1.43(3) .
C152 H152 0.9300 .
C153 C154 1.44(2) .
C153 H153 0.9300 .
C154 H154 0.9300 .
C155 N21 1.45(2) .
C155 C156 1.56(2) .
C155 H15A 0.9700 .
C155 H15B 0.9700 .
C156 C157 1.42(2) .
C156 C161 1.43(2) .
C157 C158 1.43(2) .
C157 H157 0.9300 .
C158 C159 1.28(3) .
C158 H158 0.9300 .
C159 C160 1.43(3) .
C159 H159 0.9300 .
C160 C161 1.35(3) .
C160 H160 0.9300 .
C161 H161 0.9300 .
C162 O43 1.197(9) .
C163 O45 1.210(9) .
C164 O46 1.159(9) .
C165 O47 1.190(9) .
C166 O44 1.208(9) .
C167 O48 1.34(2) .
C167 C170 1.41(2) .
C168 O48 1.459(18) .
C168 C169 1.53(2) .
C168 H16A 0.9700 .
C168 H16B 0.9700 .
C169 H16C 0.9600 .
C169 H16D 0.9600 .
C169 H16E 0.9600 .
C170 N22 1.392(19) .
C170 C171 1.45(2) .
C171 N24 1.395(18) .
C171 C172 1.41(2) .
C172 C177 1.40(3) .
C172 C173 1.45(2) .
C173 C174 1.32(2) .
C173 H173 0.9300 .
C174 C175 1.46(2) .
C174 H174 0.9300 .
C175 C176 1.35(3) .
C175 H175 0.9300 .
C176 C177 1.43(3) .
C176 H176 0.9300 .
C177 H177 0.9300 .
C178 N24 1.43(2) .
C178 C179 1.51(2) .
C178 H17C 0.9700 .
C178 H17D 0.9700 .
C179 C180 1.35(3) .
C179 C184 1.50(2) .
C180 C181 1.34(3) .
C180 H180 0.9300 .
C181 C182 1.45(3) .
C181 H181 0.9300 .
C182 C183 1.31(2) .
C182 H182 0.9300 .
C183 C184 1.41(2) .
C183 H183 0.9300 .
C184 H184 0.9300 .
N19 N20 1.282(19) .
N20 N21 1.39(2) .
N22 N23 1.31(2) .
N23 N24 1.34(2) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C7 H7A O8 0.97 2.55 3.33(3) 137.0 4_554
C122 H12A O20 0.97 2.55 3.26(2) 129.5 1
C14 H14 O28 0.93 2.53 3.36(2) 149.1 1_544
C168 H16A O8 0.97 2.54 3.22(2) 127.6 4_564
C69 H69 N11 0.93 2.57 3.42(2) 152.9 2_565
C76 H76A O35 0.97 2.63 3.20(2) 117.8 1
C92 H92 N23 0.93 2.58 3.48(2) 162.4 4_465
C99 H99B O2 0.97 2.53 3.25(3) 131.4 2_565
C99 H99B O14 0.97 2.57 3.16(2) 118.9 4_564
C106 H106 O5 0.93 2.57 3.34(2) 140.7 1_565
C134 H134 N5 0.93 2.57 3.47(3) 162.5 1_655
C175 H175 O16 0.93 2.62 3.47(2) 152.5 4_564
C184 H184 N14 0.93 2.65 3.55(2) 164.6 4_564
