#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/14/4321495.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_4321495
loop_
_publ_author_name
'Carl Redshaw'
'Mark R. J. Elsegood'
_publ_section_title
;
 Group 6 Metallocalixarenes Bearing "Hydrazido(2-)" Groups
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5164
_journal_page_last               5168
_journal_paper_doi               10.1021/ic000098i
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C120.5 H138 Cl5 N7 O8 W2'
_chemical_formula_weight         2357.33
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                94.791(6)
_cell_angle_beta                 108.422(5)
_cell_angle_gamma                99.972(8)
_cell_formula_units_Z            2
_cell_length_a                   16.7386(14)
_cell_length_b                   18.809(2)
_cell_length_c                   20.0969(17)
_cell_measurement_reflns_used    551
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      28.5
_cell_measurement_theta_min      2.7
_cell_volume                     5847.2(10)
_computing_cell_refinement       'Bruker SMAR'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'SHELXTL and local programs'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      160(2)
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.925
_diffrn_measurement_device_type  'Bruker SMART CCD diffractometer'
_diffrn_measurement_method       'ω rotation with narrow frames'
_diffrn_radiation_monochromator  'Silicon 111'
_diffrn_radiation_source         'Daresbury SRS Station 9.8'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.68750
_diffrn_reflns_av_R_equivalents  0.0450
_diffrn_reflns_av_sigmaI/netI    0.0930
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            38641
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.90
_diffrn_standards_decay_%        15
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.136
_exptl_absorpt_correction_T_max  0.9194
_exptl_absorpt_correction_T_min  0.5861
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2414
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         4.491
_refine_diff_density_min         -4.097
_refine_diff_density_rms         0.188
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1386
_refine_ls_number_reflns         27466
_refine_ls_number_restraints     334
_refine_ls_restrained_S_all      0.990
_refine_ls_R_factor_all          0.0718
_refine_ls_R_factor_gt           0.0554
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0793P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1444
_refine_ls_wR_factor_ref         0.1511
_reflns_number_gt                20077
_reflns_number_total             27466
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic000098i_2.cif
_cod_data_source_block           2
_cod_original_cell_volume        5847.4(9)
_cod_original_formula_sum        'C120.50 H138 Cl5 N7 O8 W2'
_cod_database_code               4321495
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 0.156700(12) 0.362778(11) 0.269387(11) 0.01873(6) Uani 1 1 d . . .
W2 W 0.310539(12) 0.260727(11) 0.264454(11) 0.01833(6) Uani 1 1 d . . .
N1 N 0.0708(3) 0.3467(2) 0.3014(2) 0.0226(9) Uani 1 1 d . . .
N2 N 0.0106(3) 0.3339(3) 0.3310(3) 0.0335(12) Uani 1 1 d . A .
C1 C 0.0286(4) 0.3626(5) 0.4027(4) 0.064(3) Uani 1 1 d DU . .
C2 C 0.1112(5) 0.3762(4) 0.4523(3) 0.0456(17) Uani 1 1 d DU A .
H2 H 0.1583 0.3829 0.4351 0.055 Uiso 0.500(9) 1 calc PR A 1
H2 H 0.1553 0.3565 0.4421 0.055 Uiso 0.500(9) 1 calc PR A 2
C3 C 0.1297(10) 0.3807(9) 0.5240(6) 0.062(5) Uani 0.500(9) 1 d PDU A 1
H3 H 0.1879 0.3902 0.5547 0.074 Uiso 0.500(9) 1 calc PR A 1
C4 C 0.0641(10) 0.3715(12) 0.5514(9) 0.083(5) Uani 0.500(9) 1 d PDU A 1
H4 H 0.0756 0.3811 0.6011 0.100 Uiso 0.500(9) 1 calc PR A 1
C5 C -0.0185(12) 0.3481(13) 0.5055(8) 0.090(7) Uani 0.500(9) 1 d PDU A 1
H5 H -0.0639 0.3383 0.5245 0.108 Uiso 0.500(9) 1 calc PR A 1
C6 C -0.0387(9) 0.3382(11) 0.4324(7) 0.069(5) Uani 0.500(9) 1 d PDU A 1
H6 H -0.0955 0.3158 0.4022 0.082 Uiso 0.500(9) 1 calc PR A 1
C3A C 0.1285(9) 0.4193(8) 0.5173(6) 0.048(4) Uani 0.500(9) 1 d PDU A 2
H3A H 0.1845 0.4264 0.5514 0.057 Uiso 0.500(9) 1 calc PR A 2
C4A C 0.0685(9) 0.4523(11) 0.5346(7) 0.067(5) Uani 0.500(9) 1 d PDU A 2
H4A H 0.0817 0.4783 0.5807 0.081 Uiso 0.500(9) 1 calc PR A 2
C5A C -0.0109(10) 0.4464(10) 0.4836(7) 0.064(5) Uani 0.500(9) 1 d PDU . 2
H5A H -0.0534 0.4681 0.4946 0.076 Uiso 0.500(9) 1 calc PR A 2
C6A C -0.0291(8) 0.4093(8) 0.4165(7) 0.050(4) Uani 0.500(9) 1 d PDU A 2
H6A H -0.0787 0.4136 0.3790 0.060 Uiso 0.500(9) 1 calc PR A 2
C7 C -0.0772(4) 0.3024(4) 0.2869(4) 0.0359(14) Uani 1 1 d U . .
C8 C -0.1176(6) 0.2444(7) 0.3043(9) 0.139(6) Uani 1 1 d U A .
H8 H -0.0891 0.2235 0.3443 0.167 Uiso 1 1 calc R . .
C9 C -0.2042(7) 0.2136(8) 0.2626(11) 0.173(7) Uani 1 1 d U . .
H9 H -0.2328 0.1703 0.2736 0.207 Uiso 1 1 calc R A .
C10 C -0.2469(5) 0.2440(6) 0.2081(6) 0.080(3) Uani 1 1 d U A .
H10 H -0.3060 0.2249 0.1818 0.096 Uiso 1 1 calc R . .
C11 C -0.2035(6) 0.3013(7) 0.1924(5) 0.080(3) Uani 1 1 d U . .
H11 H -0.2317 0.3231 0.1530 0.096 Uiso 1 1 calc R A .
C12 C -0.1181(5) 0.3313(6) 0.2313(5) 0.070(3) Uani 1 1 d U A .
H12 H -0.0887 0.3727 0.2181 0.083 Uiso 1 1 calc R . .
N3 N 0.4120(3) 0.2861(2) 0.2547(2) 0.0207(9) Uani 1 1 d . . .
N4 N 0.4892(3) 0.3122(3) 0.2517(3) 0.0268(10) Uani 1 1 d . . .
C13 C 0.5605(4) 0.3411(3) 0.3154(3) 0.0292(13) Uani 1 1 d . . .
C14 C 0.6434(4) 0.3494(6) 0.3138(4) 0.063(3) Uani 1 1 d . . .
H14 H 0.6528 0.3366 0.2706 0.076 Uiso 1 1 calc R . .
C15 C 0.7126(5) 0.3764(7) 0.3749(5) 0.092(4) Uani 1 1 d . . .
H15 H 0.7696 0.3807 0.3739 0.110 Uiso 1 1 calc R . .
C16 C 0.6994(5) 0.3975(6) 0.4381(4) 0.072(3) Uani 1 1 d . . .
H16 H 0.7469 0.4184 0.4797 0.086 Uiso 1 1 calc R . .
C17 C 0.6169(4) 0.3875(4) 0.4392(3) 0.0415(16) Uani 1 1 d . . .
H17 H 0.6076 0.4003 0.4825 0.050 Uiso 1 1 calc R . .
C18 C 0.5473(4) 0.3593(3) 0.3789(3) 0.0295(13) Uani 1 1 d . . .
H18 H 0.4905 0.3524 0.3808 0.035 Uiso 1 1 calc R . .
C19 C 0.5013(3) 0.3033(3) 0.1844(3) 0.0261(12) Uani 1 1 d . . .
C20 C 0.4795(4) 0.2349(4) 0.1462(3) 0.0352(14) Uani 1 1 d . . .
H20 H 0.4543 0.1940 0.1630 0.042 Uiso 1 1 calc R . .
C21 C 0.4953(5) 0.2260(4) 0.0806(4) 0.0456(17) Uani 1 1 d . . .
H21 H 0.4806 0.1791 0.0531 0.055 Uiso 1 1 calc R . .
C22 C 0.5324(5) 0.2868(5) 0.0572(4) 0.0462(18) Uani 1 1 d . . .
H22 H 0.5428 0.2813 0.0134 0.055 Uiso 1 1 calc R . .
C23 C 0.5542(5) 0.3548(5) 0.0971(4) 0.0502(19) Uani 1 1 d . . .
H23 H 0.5808 0.3958 0.0812 0.060 Uiso 1 1 calc R . .
C24 C 0.5373(4) 0.3640(4) 0.1615(4) 0.0401(16) Uani 1 1 d . . .
H24 H 0.5505 0.4111 0.1885 0.048 Uiso 1 1 calc R . .
O1 O 0.1910(2) 0.2632(2) 0.28722(19) 0.0214(8) Uani 1 1 d . . .
O2 O 0.1018(2) 0.3184(2) 0.17437(19) 0.0213(8) Uani 1 1 d . . .
O3 O 0.1389(2) 0.4535(2) 0.2311(2) 0.0238(8) Uani 1 1 d . . .
O4 O 0.2359(2) 0.4301(2) 0.35227(19) 0.0226(8) Uani 1 1 d . . .
O5 O 0.2780(2) 0.36114(19) 0.24892(18) 0.0195(7) Uani 1 1 d . . .
O6 O 0.2408(2) 0.2325(2) 0.16814(18) 0.0224(8) Uani 1 1 d . . .
O7 O 0.3039(2) 0.15622(19) 0.26401(19) 0.0198(7) Uani 1 1 d . . .
O8 O 0.3546(2) 0.2655(2) 0.36686(19) 0.0215(8) Uani 1 1 d . . .
C25 C 0.1321(3) 0.2082(3) 0.3016(3) 0.0223(11) Uani 1 1 d . . .
C26 C 0.1444(3) 0.2007(3) 0.3722(3) 0.0240(11) Uani 1 1 d . . .
C27 C 0.0856(4) 0.1491(4) 0.3878(4) 0.0339(14) Uani 1 1 d . . .
H27 H 0.0938 0.1442 0.4360 0.041 Uiso 1 1 calc R . .
C28 C 0.0149(4) 0.1038(4) 0.3353(4) 0.0388(15) Uani 1 1 d . . .
C29 C 0.0054(4) 0.1136(3) 0.2646(3) 0.0353(14) Uani 1 1 d . . .
H29 H -0.0421 0.0837 0.2277 0.042 Uiso 1 1 calc R . .
C30 C 0.0624(4) 0.1652(3) 0.2465(3) 0.0280(12) Uani 1 1 d . . .
C31 C -0.0450(5) 0.0446(4) 0.3548(4) 0.056(2) Uani 1 1 d DU . .
C32 C 0.0032(8) -0.0082(7) 0.3865(9) 0.149(7) Uani 1 1 d DU . .
H32A H -0.0283 -0.0370 0.4123 0.223 Uiso 1 1 calc R . .
H32B H 0.0598 0.0173 0.4194 0.223 Uiso 1 1 calc R . .
H32C H 0.0106 -0.0408 0.3492 0.223 Uiso 1 1 calc R . .
C33 C -0.1253(7) 0.0134(7) 0.2949(6) 0.137(6) Uani 1 1 d DU . .
H33A H -0.1138 -0.0216 0.2619 0.205 Uiso 1 1 calc R . .
H33B H -0.1465 0.0526 0.2700 0.205 Uiso 1 1 calc R . .
H33C H -0.1689 -0.0116 0.3129 0.205 Uiso 1 1 calc R . .
C34 C -0.0698(9) 0.0760(8) 0.4136(7) 0.149(7) Uani 1 1 d D . .
H34A H -0.0978 0.0364 0.4327 0.224 Uiso 1 1 calc R . .
H34B H -0.1098 0.1079 0.3958 0.224 Uiso 1 1 calc R . .
H34C H -0.0182 0.1043 0.4511 0.224 Uiso 1 1 calc R . .
C35 C 0.0485(4) 0.1665(3) 0.1676(3) 0.0265(12) Uani 1 1 d . . .
H35A H 0.1052 0.1838 0.1624 0.032 Uiso 1 1 calc R . .
H35B H 0.0263 0.1157 0.1427 0.032 Uiso 1 1 calc R . .
C36 C 0.0182(3) 0.2876(3) 0.1325(3) 0.0244(11) Uani 1 1 d . . .
C37 C -0.0122(4) 0.2130(3) 0.1299(3) 0.0250(11) Uani 1 1 d . . .
C38 C -0.0953(4) 0.1825(3) 0.0849(3) 0.0297(13) Uani 1 1 d . . .
H38 H -0.1171 0.1318 0.0820 0.036 Uiso 1 1 calc R . .
C39 C -0.1485(4) 0.2241(3) 0.0433(3) 0.0335(14) Uani 1 1 d . . .
C40 C -0.1149(4) 0.2986(3) 0.0477(3) 0.0328(14) Uani 1 1 d . . .
H40 H -0.1499 0.3273 0.0197 0.039 Uiso 1 1 calc R . .
C41 C -0.0315(4) 0.3320(3) 0.0920(3) 0.0285(12) Uani 1 1 d . . .
C42 C -0.2368(4) 0.1867(4) -0.0105(4) 0.0414(16) Uani 1 1 d . . .
C43 C -0.2912(6) 0.2413(5) -0.0389(7) 0.106(5) Uani 1 1 d . . .
H43A H -0.2615 0.2745 -0.0628 0.158 Uiso 1 1 calc R . .
H43B H -0.3001 0.2695 0.0004 0.158 Uiso 1 1 calc R . .
H43C H -0.3470 0.2153 -0.0728 0.158 Uiso 1 1 calc R . .
C44 C -0.2861(6) 0.1332(7) 0.0260(5) 0.095(4) Uani 1 1 d . . .
H44A H -0.3455 0.1146 -0.0058 0.142 Uiso 1 1 calc R . .
H44B H -0.2864 0.1591 0.0703 0.142 Uiso 1 1 calc R . .
H44C H -0.2573 0.0923 0.0364 0.142 Uiso 1 1 calc R . .
C45 C -0.2243(5) 0.1412(5) -0.0702(4) 0.066(3) Uani 1 1 d . . .
H45A H -0.2803 0.1132 -0.1021 0.100 Uiso 1 1 calc R . .
H45B H -0.1872 0.1075 -0.0508 0.100 Uiso 1 1 calc R . .
H45C H -0.1971 0.1731 -0.0966 0.100 Uiso 1 1 calc R . .
C46 C 0.0059(4) 0.4125(3) 0.0951(3) 0.0286(12) Uani 1 1 d . . .
H46A H 0.0674 0.4184 0.0994 0.034 Uiso 1 1 calc R . .
H46B H -0.0244 0.4286 0.0499 0.034 Uiso 1 1 calc R . .
C47 C 0.0646(3) 0.4780(3) 0.2218(3) 0.0246(11) Uani 1 1 d . . .
C48 C -0.0010(4) 0.4616(3) 0.1562(3) 0.0265(12) Uani 1 1 d . . .
C49 C -0.0763(4) 0.4870(3) 0.1484(3) 0.0323(13) Uani 1 1 d . . .
H49 H -0.1208 0.4764 0.1035 0.039 Uiso 1 1 calc R . .
C50 C -0.0882(4) 0.5270(4) 0.2038(4) 0.0381(15) Uani 1 1 d . . .
C51 C -0.0219(4) 0.5417(4) 0.2681(4) 0.0359(14) Uani 1 1 d . . .
H51 H -0.0300 0.5685 0.3068 0.043 Uiso 1 1 calc R . .
C52 C 0.0564(4) 0.5197(3) 0.2797(3) 0.0309(13) Uani 1 1 d . . .
C53 C -0.1737(5) 0.5515(5) 0.1968(4) 0.051(2) Uani 1 1 d D . .
C54 C -0.1566(7) 0.6312(6) 0.2236(6) 0.099(4) Uani 1 1 d D . .
H54A H -0.1308 0.6392 0.2754 0.148 Uiso 1 1 calc R . .
H54B H -0.2108 0.6481 0.2098 0.148 Uiso 1 1 calc R . .
H54C H -0.1168 0.6583 0.2032 0.148 Uiso 1 1 calc R . .
C55 C -0.2162(6) 0.5114(7) 0.2431(6) 0.107(5) Uani 1 1 d D . .
H55A H -0.2239 0.4587 0.2300 0.160 Uiso 1 1 calc R . .
H55B H -0.2725 0.5238 0.2364 0.160 Uiso 1 1 calc R . .
H55C H -0.1797 0.5258 0.2930 0.160 Uiso 1 1 calc R . .
C56 C -0.2331(5) 0.5393(6) 0.1205(5) 0.081(3) Uani 1 1 d D . .
H56A H -0.2061 0.5696 0.0928 0.121 Uiso 1 1 calc R . .
H56B H -0.2878 0.5526 0.1186 0.121 Uiso 1 1 calc R . .
H56C H -0.2439 0.4877 0.1007 0.121 Uiso 1 1 calc R . .
C57 C 0.1229(4) 0.5304(3) 0.3538(3) 0.0296(13) Uani 1 1 d . . .
H57A H 0.1095 0.5674 0.3843 0.036 Uiso 1 1 calc R . .
H57B H 0.1161 0.4840 0.3733 0.036 Uiso 1 1 calc R . .
C58 C 0.2685(4) 0.5027(3) 0.3584(3) 0.0276(12) Uani 1 1 d . . .
C59 C 0.2162(4) 0.5538(3) 0.3594(3) 0.0263(12) Uani 1 1 d . . .
C60 C 0.2535(4) 0.6278(3) 0.3652(3) 0.0346(14) Uani 1 1 d . . .
H60 H 0.2184 0.6624 0.3653 0.041 Uiso 1 1 calc R . .
C61 C 0.3382(4) 0.6532(3) 0.3708(3) 0.0357(14) Uani 1 1 d . B .
C62 C 0.3865(4) 0.6015(3) 0.3674(3) 0.0306(13) Uani 1 1 d . . .
H62 H 0.4446 0.6172 0.3698 0.037 Uiso 1 1 calc R . .
C63 C 0.3533(3) 0.5271(3) 0.3606(3) 0.0240(11) Uani 1 1 d . . .
C64 C 0.3760(5) 0.7357(4) 0.3810(4) 0.0518(16) Uani 1 1 d DU . .
C65 C 0.3737(9) 0.7701(6) 0.4492(6) 0.071(3) Uani 0.804(9) 1 d PDU B 1
H65A H 0.4125 0.7519 0.4885 0.107 Uiso 0.804(9) 1 calc PR B 1
H65B H 0.3148 0.7580 0.4504 0.107 Uiso 0.804(9) 1 calc PR B 1
H65C H 0.3921 0.8232 0.4539 0.107 Uiso 0.804(9) 1 calc PR B 1
C66 C 0.3311(9) 0.7692(6) 0.3181(7) 0.091(4) Uani 0.804(9) 1 d PDU B 1
H66A H 0.3371 0.7452 0.2753 0.136 Uiso 0.804(9) 1 calc PR B 1
H66B H 0.3571 0.8214 0.3254 0.136 Uiso 0.804(9) 1 calc PR B 1
H66C H 0.2699 0.7630 0.3125 0.136 Uiso 0.804(9) 1 calc PR B 1
C67 C 0.4783(7) 0.7506(6) 0.3945(7) 0.073(3) Uani 0.804(9) 1 d PDU B 1
H67A H 0.4880 0.7355 0.3504 0.110 Uiso 0.804(9) 1 calc PR B 1
H67B H 0.5056 0.7227 0.4310 0.110 Uiso 0.804(9) 1 calc PR B 1
H67C H 0.5032 0.8028 0.4104 0.110 Uiso 0.804(9) 1 calc PR B 1
C65A C 0.446(2) 0.765(2) 0.4475(14) 0.066(6) Uani 0.196(9) 1 d PDU B 2
H65D H 0.4668 0.7250 0.4707 0.098 Uiso 0.196(9) 1 calc PR B 2
H65E H 0.4246 0.7940 0.4786 0.098 Uiso 0.196(9) 1 calc PR B 2
H65F H 0.4929 0.7964 0.4379 0.098 Uiso 0.196(9) 1 calc PR B 2
C66A C 0.3034(19) 0.7783(19) 0.366(2) 0.064(6) Uani 0.196(9) 1 d PDU B 2
H66D H 0.2740 0.7729 0.3146 0.095 Uiso 0.196(9) 1 calc PR B 2
H66E H 0.3278 0.8300 0.3848 0.095 Uiso 0.196(9) 1 calc PR B 2
H66F H 0.2621 0.7591 0.3887 0.095 Uiso 0.196(9) 1 calc PR B 2
C67A C 0.423(3) 0.749(2) 0.3223(17) 0.065(5) Uani 0.196(9) 1 d PDU B 2
H67D H 0.3994 0.7078 0.2835 0.097 Uiso 0.196(9) 1 calc PR B 2
H67E H 0.4849 0.7528 0.3443 0.097 Uiso 0.196(9) 1 calc PR B 2
H67F H 0.4122 0.7941 0.3035 0.097 Uiso 0.196(9) 1 calc PR B 2
C68 C 0.4055(3) 0.4733(3) 0.3464(3) 0.0238(11) Uani 1 1 d . . .
H68A H 0.3862 0.4258 0.3603 0.029 Uiso 1 1 calc R . .
H68B H 0.4673 0.4918 0.3742 0.029 Uiso 1 1 calc R . .
C69 C 0.3257(3) 0.4106(3) 0.2197(3) 0.0198(10) Uani 1 1 d . . .
C70 C 0.3927(3) 0.4639(3) 0.2678(3) 0.0223(11) Uani 1 1 d . . .
C71 C 0.4423(3) 0.5131(3) 0.2410(3) 0.0250(11) Uani 1 1 d . . .
H71 H 0.4885 0.5487 0.2734 0.030 Uiso 1 1 calc R . .
C72 C 0.4272(4) 0.5123(3) 0.1688(3) 0.0272(12) Uani 1 1 d . . .
C73 C 0.3595(4) 0.4566(3) 0.1230(3) 0.0262(12) Uani 1 1 d . . .
H73 H 0.3480 0.4543 0.0733 0.031 Uiso 1 1 calc R . .
C74 C 0.3090(3) 0.4050(3) 0.1466(3) 0.0212(11) Uani 1 1 d . . .
C75 C 0.4783(4) 0.5722(3) 0.1424(3) 0.0330(14) Uani 1 1 d . . .
C76 C 0.4634(10) 0.5565(6) 0.0653(6) 0.131(6) Uani 1 1 d . . .
H76A H 0.4026 0.5541 0.0386 0.197 Uiso 1 1 calc R . .
H76B H 0.4783 0.5097 0.0549 0.197 Uiso 1 1 calc R . .
H76C H 0.4994 0.5953 0.0516 0.197 Uiso 1 1 calc R . .
C77 C 0.5737(5) 0.5823(6) 0.1831(6) 0.083(3) Uani 1 1 d . . .
H77A H 0.5908 0.5351 0.1804 0.125 Uiso 1 1 calc R . .
H77B H 0.5854 0.6017 0.2328 0.125 Uiso 1 1 calc R . .
H77C H 0.6067 0.6165 0.1623 0.125 Uiso 1 1 calc R . .
C78 C 0.4531(7) 0.6435(5) 0.1574(7) 0.088(4) Uani 1 1 d . . .
H78A H 0.4932 0.6836 0.1493 0.132 Uiso 1 1 calc R . .
H78B H 0.4552 0.6511 0.2068 0.132 Uiso 1 1 calc R . .
H78C H 0.3945 0.6420 0.1258 0.132 Uiso 1 1 calc R . .
C79 C 0.2357(3) 0.3499(3) 0.0913(3) 0.0224(11) Uani 1 1 d . . .
H79A H 0.1885 0.3384 0.1110 0.027 Uiso 1 1 calc R . .
H79B H 0.2138 0.3743 0.0495 0.027 Uiso 1 1 calc R . .
C80 C 0.2518(3) 0.2200(3) 0.1045(3) 0.0219(11) Uani 1 1 d . . .
C81 C 0.2533(3) 0.2784(3) 0.0654(3) 0.0215(11) Uani 1 1 d . . .
C82 C 0.2611(4) 0.2644(3) -0.0013(3) 0.0271(12) Uani 1 1 d . . .
H82 H 0.2628 0.3032 -0.0285 0.033 Uiso 1 1 calc R . .
C83 C 0.2666(4) 0.1958(3) -0.0300(3) 0.0263(12) Uani 1 1 d . . .
C84 C 0.2647(4) 0.1400(3) 0.0121(3) 0.0277(12) Uani 1 1 d . . .
H84 H 0.2693 0.0930 -0.0056 0.033 Uiso 1 1 calc R . .
C85 C 0.2562(3) 0.1508(3) 0.0787(3) 0.0232(11) Uani 1 1 d . . .
C86 C 0.2681(4) 0.1821(4) -0.1052(3) 0.0335(14) Uani 1 1 d . . .
C87 C 0.3347(6) 0.2425(5) -0.1162(4) 0.061(2) Uani 1 1 d . . .
H87A H 0.3179 0.2894 -0.1110 0.092 Uiso 1 1 calc R . .
H87B H 0.3377 0.2320 -0.1639 0.092 Uiso 1 1 calc R . .
H87C H 0.3913 0.2446 -0.0808 0.092 Uiso 1 1 calc R . .
C88 C 0.2882(6) 0.1077(5) -0.1223(4) 0.061(2) Uani 1 1 d . . .
H88A H 0.3431 0.1040 -0.0877 0.091 Uiso 1 1 calc R . .
H88B H 0.2922 0.1027 -0.1700 0.091 Uiso 1 1 calc R . .
H88C H 0.2422 0.0689 -0.1202 0.091 Uiso 1 1 calc R . .
C89 C 0.1784(5) 0.1821(5) -0.1570(4) 0.053(2) Uani 1 1 d . . .
H89A H 0.1358 0.1438 -0.1493 0.079 Uiso 1 1 calc R . .
H89B H 0.1780 0.1727 -0.2058 0.079 Uiso 1 1 calc R . .
H89C H 0.1640 0.2297 -0.1489 0.079 Uiso 1 1 calc R . .
C90 C 0.2490(4) 0.0874(3) 0.1205(3) 0.0251(11) Uani 1 1 d . . .
H90A H 0.2269 0.0411 0.0870 0.030 Uiso 1 1 calc R . .
H90B H 0.2068 0.0923 0.1448 0.030 Uiso 1 1 calc R . .
C91 C 0.3599(4) 0.1203(3) 0.2444(3) 0.0249(11) Uani 1 1 d . . .
C92 C 0.3348(4) 0.0837(3) 0.1756(3) 0.0262(12) Uani 1 1 d . . .
C93 C 0.3925(4) 0.0480(3) 0.1565(3) 0.0234(11) Uani 1 1 d . . .
H93 H 0.3752 0.0222 0.1099 0.028 Uiso 1 1 calc R . .
C94 C 0.4750(4) 0.0488(3) 0.2037(3) 0.0292(12) Uani 1 1 d . . .
C95 C 0.4974(4) 0.0866(3) 0.2723(3) 0.0297(13) Uani 1 1 d . . .
H95 H 0.5527 0.0870 0.3052 0.036 Uiso 1 1 calc R . .
C96 C 0.4435(3) 0.1235(3) 0.2949(3) 0.0214(11) Uani 1 1 d . . .
C97 C 0.5352(4) 0.0073(4) 0.1803(4) 0.0345(14) Uani 1 1 d . . .
C98 C 0.5357(7) 0.0217(6) 0.1080(5) 0.086(4) Uani 1 1 d . . .
H98A H 0.5716 -0.0075 0.0927 0.129 Uiso 1 1 calc R . .
H98B H 0.5591 0.0736 0.1099 0.129 Uiso 1 1 calc R . .
H98C H 0.4768 0.0085 0.0742 0.129 Uiso 1 1 calc R . .
C99 C 0.6263(5) 0.0282(5) 0.2320(5) 0.068(3) Uani 1 1 d . . .
H99A H 0.6283 0.0099 0.2767 0.101 Uiso 1 1 calc R . .
H99B H 0.6451 0.0815 0.2410 0.101 Uiso 1 1 calc R . .
H99C H 0.6645 0.0068 0.2119 0.101 Uiso 1 1 calc R . .
C100 C 0.5043(5) -0.0723(4) 0.1783(5) 0.058(2) Uani 1 1 d . . .
H10A H 0.5437 -0.0993 0.1655 0.086 Uiso 1 1 calc R . .
H10B H 0.4464 -0.0884 0.1430 0.086 Uiso 1 1 calc R . .
H10C H 0.5023 -0.0816 0.2251 0.086 Uiso 1 1 calc R . .
C101 C 0.4714(3) 0.1666(3) 0.3667(3) 0.0243(11) Uani 1 1 d . . .
H10D H 0.4872 0.2187 0.3621 0.029 Uiso 1 1 calc R . .
H10E H 0.5245 0.1526 0.3961 0.029 Uiso 1 1 calc R . .
C102 C 0.3526(3) 0.2081(3) 0.4062(3) 0.0214(11) Uani 1 1 d . . .
C103 C 0.4081(3) 0.1596(3) 0.4071(3) 0.0239(11) Uani 1 1 d . . .
C104 C 0.4031(4) 0.1020(3) 0.4457(3) 0.0278(12) Uani 1 1 d . . .
H104 H 0.4393 0.0683 0.4457 0.033 Uiso 1 1 calc R . .
C105 C 0.3468(4) 0.0916(3) 0.4846(3) 0.0307(13) Uani 1 1 d . . .
C106 C 0.2928(4) 0.1411(3) 0.4819(3) 0.0281(12) Uani 1 1 d . . .
H106 H 0.2542 0.1354 0.5079 0.034 Uiso 1 1 calc R . .
C107 C 0.2939(3) 0.1983(3) 0.4424(3) 0.0220(11) Uani 1 1 d . . .
C108 C 0.3452(5) 0.0275(4) 0.5278(4) 0.0468(18) Uani 1 1 d . . .
C109 C 0.3431(12) -0.0433(6) 0.4821(8) 0.149(7) Uani 1 1 d . . .
H10D H 0.3599 -0.0799 0.5128 0.223 Uiso 1 1 calc R . .
H10E H 0.3834 -0.0331 0.4560 0.223 Uiso 1 1 calc R . .
H10F H 0.2847 -0.0621 0.4484 0.223 Uiso 1 1 calc R . .
C110 C 0.4326(6) 0.0392(7) 0.5863(7) 0.114(5) Uani 1 1 d . . .
H11A H 0.4379 0.0798 0.6224 0.170 Uiso 1 1 calc R . .
H11B H 0.4786 0.0507 0.5660 0.170 Uiso 1 1 calc R . .
H11C H 0.4374 -0.0053 0.6080 0.170 Uiso 1 1 calc R . .
C111 C 0.2779(7) 0.0214(6) 0.5590(7) 0.108(5) Uani 1 1 d . . .
H11D H 0.2898 0.0642 0.5946 0.162 Uiso 1 1 calc R . .
H11E H 0.2759 -0.0228 0.5816 0.162 Uiso 1 1 calc R . .
H11F H 0.2223 0.0185 0.5219 0.162 Uiso 1 1 calc R . .
C112 C 0.2242(3) 0.2423(3) 0.4315(3) 0.0244(11) Uani 1 1 d . . .
H11G H 0.2108 0.2505 0.4758 0.029 Uiso 1 1 calc R . .
H11H H 0.2443 0.2904 0.4191 0.029 Uiso 1 1 calc R . .
N5 N 0.0797(7) 0.0058(6) -0.0633(7) 0.134(5) Uani 1 1 d . . .
C113 C 0.0556(6) 0.0584(6) -0.0490(6) 0.076(3) Uani 1 1 d . . .
C114 C 0.0306(6) 0.1249(6) -0.0314(5) 0.074(3) Uani 1 1 d . . .
H11G H 0.0789 0.1663 -0.0228 0.111 Uiso 1 1 calc R . .
H11H H 0.0147 0.1225 0.0115 0.111 Uiso 1 1 calc R . .
H11I H -0.0188 0.1312 -0.0707 0.111 Uiso 1 1 calc R . .
N6 N 0.6409(6) 0.6157(6) 0.3847(5) 0.098(3) Uani 1 1 d . . .
C115 C 0.6259(5) 0.6030(5) 0.4350(5) 0.066(2) Uani 1 1 d . . .
C116 C 0.6040(5) 0.5903(5) 0.4968(4) 0.058(2) Uani 1 1 d . . .
H11J H 0.5874 0.6335 0.5146 0.088 Uiso 1 1 calc R . .
H11K H 0.6539 0.5805 0.5334 0.088 Uiso 1 1 calc R . .
H11L H 0.5558 0.5482 0.4847 0.088 Uiso 1 1 calc R . .
N7 N 0.1862(6) 0.5471(5) 0.0436(4) 0.098(3) Uani 1 1 d . . .
C117 C 0.2075(5) 0.5634(5) 0.1021(5) 0.055(2) Uani 1 1 d . . .
C118 C 0.2382(5) 0.5858(4) 0.1792(4) 0.0523(19) Uani 1 1 d . . .
H11M H 0.2835 0.5601 0.2018 0.078 Uiso 1 1 calc R . .
H11N H 0.1902 0.5736 0.1971 0.078 Uiso 1 1 calc R . .
H11O H 0.2614 0.6385 0.1901 0.078 Uiso 1 1 calc R . .
C119 C 0.1941(8) 0.0121(7) 0.2910(7) 0.038(3) Uani 0.50 1 d PD . .
H11P H 0.1796 0.0132 0.3351 0.045 Uiso 0.50 1 calc PR . .
H11Q H 0.2200 0.0620 0.2861 0.045 Uiso 0.50 1 calc PR . .
Cl1 Cl 0.2599(12) -0.0507(10) 0.2858(8) 0.348(11) Uani 0.50 1 d PDU . .
Cl2 Cl 0.1067(7) -0.0290(6) 0.2171(6) 0.191(5) Uani 0.50 1 d PD . .
C120 C 0.2793(13) 0.2477(17) 0.650(3) 0.59(3) Uani 1 1 d DU . .
H12A H 0.2829 0.2918 0.6821 0.710 Uiso 1 1 calc R . .
H12B H 0.2995 0.2631 0.6110 0.710 Uiso 1 1 calc R . .
Cl3 Cl 0.3420(6) 0.1893(6) 0.6965(4) 0.333(5) Uani 1 1 d DU . .
Cl4 Cl 0.1724(6) 0.1960(4) 0.6155(4) 0.262(3) Uani 1 1 d DU . .
C121 C -0.0381(6) 0.3398(7) -0.1149(6) 0.111(5) Uani 1 1 d D . .
H12A H -0.0244 0.3851 -0.1345 0.133 Uiso 1 1 calc R . .
H12B H -0.0733 0.3489 -0.0850 0.133 Uiso 1 1 calc R . .
Cl5 Cl 0.0550(2) 0.3207(2) -0.06334(18) 0.1220(12) Uani 1 1 d D . .
Cl6 Cl -0.0969(3) 0.2724(3) -0.1828(3) 0.198(2) Uani 1 1 d 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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 W1 O2 100.43(18) . . ?
N1 W1 O4 96.26(18) . . ?
O2 W1 O4 160.41(16) . . ?
N1 W1 O3 99.61(18) . . ?
O2 W1 O3 84.38(16) . . ?
O4 W1 O3 82.77(15) . . ?
N1 W1 O1 94.90(18) . . ?
O2 W1 O1 85.41(15) . . ?
O4 W1 O1 103.40(15) . . ?
O3 W1 O1 163.55(15) . . ?
N1 W1 O5 163.89(17) . . ?
O2 W1 O5 85.79(14) . . ?
O4 W1 O5 80.87(14) . . ?
O3 W1 O5 95.76(14) . . ?
O1 W1 O5 70.62(13) . . ?
N3 W2 O6 99.81(18) . . ?
N3 W2 O8 95.65(18) . . ?
O6 W2 O8 161.79(16) . . ?
N3 W2 O7 99.60(18) . . ?
O6 W2 O7 83.87(15) . . ?
O8 W2 O7 84.11(15) . . ?
N3 W2 O5 94.64(17) . . ?
O6 W2 O5 83.97(15) . . ?
O8 W2 O5 104.40(14) . . ?
O7 W2 O5 162.65(14) . . ?
N3 W2 O1 163.30(18) . . ?
O6 W2 O1 86.92(15) . . ?
O8 W2 O1 80.86(14) . . ?
O7 W2 O1 96.30(14) . . ?
O5 W2 O1 70.71(13) . . ?
N2 N1 W1 175.0(4) . . ?
N1 N2 C1 120.0(5) . . ?
N1 N2 C7 119.4(5) . . ?
C1 N2 C7 119.6(5) . . ?
C2 C1 N2 122.2(6) . . ?
C2 C1 C6 113.2(8) . . ?
N2 C1 C6 115.5(8) . . ?
C2 C1 C6A 115.8(8) . . ?
N2 C1 C6A 116.0(7) . . ?
C6 C1 C6A 56.6(9) . . ?
C3 C2 C1 124.8(9) . . ?
C3 C2 C3A 31.6(7) . . ?
C1 C2 C3A 119.1(8) . . ?
C2 C3 C4 119.8(13) . . ?
C3 C4 C5 118.4(14) . . ?
C4 C5 C6 122.7(14) . . ?
C5 C6 C1 119.0(13) . . ?
C4A C3A C2 123.6(12) . . ?
C5A C4A C3A 118.5(13) . . ?
C4A C5A C6A 120.2(12) . . ?
C4A C5A C5A 83.0(13) . 2_566 ?
C6A C5A C5A 129.9(17) . 2_566 ?
C5A C6A C1 120.3(11) . . ?
C8 C7 C12 119.8(8) . . ?
C8 C7 N2 118.1(8) . . ?
C12 C7 N2 122.1(6) . . ?
C7 C8 C9 118.9(11) . . ?
C10 C9 C8 121.5(10) . . ?
C11 C10 C9 117.1(9) . . ?
C10 C11 C12 122.4(10) . . ?
C7 C12 C11 120.2(8) . . ?
N4 N3 W2 173.5(4) . . ?
N3 N4 C19 118.1(5) . . ?
N3 N4 C13 120.5(5) . . ?
C19 N4 C13 121.1(4) . . ?
C14 C13 C18 119.7(6) . . ?
C14 C13 N4 119.5(6) . . ?
C18 C13 N4 120.8(5) . . ?
C15 C14 C13 120.0(7) . . ?
C14 C15 C16 120.4(7) . . ?
C17 C16 C15 118.9(7) . . ?
C16 C17 C18 121.3(7) . . ?
C17 C18 C13 119.6(6) . . ?
C20 C19 C24 122.3(6) . . ?
C20 C19 N4 119.2(5) . . ?
C24 C19 N4 118.4(6) . . ?
C19 C20 C21 118.8(6) . . ?
C22 C21 C20 119.5(7) . . ?
C23 C22 C21 120.4(6) . . ?
C22 C23 C24 120.3(7) . . ?
C19 C24 C23 118.7(7) . . ?
C25 O1 W1 118.4(3) . . ?
C25 O1 W2 131.7(3) . . ?
W1 O1 W2 109.33(15) . . ?
C36 O2 W1 135.3(3) . . ?
C47 O3 W1 122.4(3) . . ?
C58 O4 W1 129.4(3) . . ?
C69 O5 W2 119.3(3) . . ?
C69 O5 W1 130.8(3) . . ?
W2 O5 W1 109.31(15) . . ?
C80 O6 W2 137.9(3) . . ?
C91 O7 W2 122.9(3) . . ?
C102 O8 W2 127.9(3) . . ?
C26 C25 C30 121.6(5) . . ?
C26 C25 O1 117.7(5) . . ?
C30 C25 O1 120.6(5) . . ?
C27 C26 C25 118.8(5) . . ?
C27 C26 C112 119.4(5) . . ?
C25 C26 C112 121.6(5) . . ?
C26 C27 C28 122.6(6) . . ?
C27 C28 C29 116.4(6) . . ?
C27 C28 C31 120.6(6) . . ?
C29 C28 C31 122.9(6) . . ?
C30 C29 C28 123.0(6) . . ?
C29 C30 C25 117.5(5) . . ?
C29 C30 C35 117.8(5) . . ?
C25 C30 C35 124.5(5) . . ?
C32 C31 C33 115.1(10) . . ?
C32 C31 C34 102.7(10) . . ?
C33 C31 C34 107.3(9) . . ?
C32 C31 C28 109.2(7) . . ?
C33 C31 C28 112.4(7) . . ?
C34 C31 C28 109.6(7) . . ?
C37 C35 C30 116.9(5) . . ?
O2 C36 C37 118.5(5) . . ?
O2 C36 C41 118.5(5) . . ?
C37 C36 C41 122.9(5) . . ?
C38 C37 C36 117.5(5) . . ?
C38 C37 C35 121.8(5) . . ?
C36 C37 C35 120.1(5) . . ?
C37 C38 C39 122.2(6) . . ?
C40 C39 C38 118.0(5) . . ?
C40 C39 C42 121.4(6) . . ?
C38 C39 C42 120.3(6) . . ?
C41 C40 C39 122.0(6) . . ?
C40 C41 C36 117.3(6) . . ?
C40 C41 C46 122.0(5) . . ?
C36 C41 C46 120.7(5) . . ?
C45 C42 C43 110.5(8) . . ?
C45 C42 C39 109.2(6) . . ?
C43 C42 C39 112.1(6) . . ?
C45 C42 C44 106.9(7) . . ?
C43 C42 C44 108.7(8) . . ?
C39 C42 C44 109.2(6) . . ?
C48 C46 C41 113.6(5) . . ?
O3 C47 C48 120.2(5) . . ?
O3 C47 C52 118.3(5) . . ?
C48 C47 C52 121.5(5) . . ?
C49 C48 C47 118.8(5) . . ?
C49 C48 C46 119.8(5) . . ?
C47 C48 C46 121.2(5) . . ?
C50 C49 C48 122.0(6) . . ?
C49 C50 C51 117.4(6) . . ?
C49 C50 C53 122.3(6) . . ?
C51 C50 C53 120.2(6) . . ?
C50 C51 C52 124.1(6) . . ?
C51 C52 C47 116.1(6) . . ?
C51 C52 C57 121.3(6) . . ?
C47 C52 C57 121.9(5) . . ?
C54 C53 C56 107.4(7) . . ?
C54 C53 C55 106.8(8) . . ?
C56 C53 C55 111.4(8) . . ?
C54 C53 C50 110.4(7) . . ?
C56 C53 C50 111.9(6) . . ?
C55 C53 C50 108.8(6) . . ?
C59 C57 C52 116.4(5) . . ?
O4 C58 C63 120.1(5) . . ?
O4 C58 C59 120.5(5) . . ?
C63 C58 C59 119.4(6) . . ?
C60 C59 C58 117.6(6) . . ?
C60 C59 C57 120.6(5) . . ?
C58 C59 C57 121.8(5) . . ?
C61 C60 C59 123.9(6) . . ?
C62 C61 C60 116.8(6) . . ?
C62 C61 C64 122.3(6) . . ?
C60 C61 C64 120.9(6) . . ?
C61 C62 C63 122.3(6) . . ?
C62 C63 C58 119.9(5) . . ?
C62 C63 C68 119.1(5) . . ?
C58 C63 C68 120.6(5) . . ?
C65A C64 C65 49.8(16) . . ?
C65A C64 C66 133.3(17) . . ?
C65 C64 C66 113.9(10) . . ?
C65A C64 C66A 113.1(19) . . ?
C65 C64 C66A 71.0(18) . . ?
C66 C64 C66A 46.7(15) . . ?
C65A C64 C61 115.7(17) . . ?
C65 C64 C61 108.9(7) . . ?
C66 C64 C61 111.0(7) . . ?
C66A C64 C61 110.2(16) . . ?
C65A C64 C67 52.6(17) . . ?
C65 C64 C67 101.7(8) . . ?
C66 C64 C67 110.2(9) . . ?
C66A C64 C67 138.5(16) . . ?
C61 C64 C67 110.7(7) . . ?
C65A C64 C67A 102.7(17) . . ?
C65 C64 C67A 141.9(15) . . ?
C66 C64 C67A 62.4(16) . . ?
C66A C64 C67A 107.4(18) . . ?
C61 C64 C67A 107.1(14) . . ?
C67 C64 C67A 53.2(14) . . ?
C63 C68 C70 108.0(4) . . ?
C74 C69 C70 121.8(5) . . ?
C74 C69 O5 121.5(5) . . ?
C70 C69 O5 116.6(5) . . ?
C71 C70 C69 118.3(5) . . ?
C71 C70 C68 120.2(5) . . ?
C69 C70 C68 121.2(5) . . ?
C72 C71 C70 122.9(5) . . ?
C71 C72 C73 116.3(5) . . ?
C71 C72 C75 120.4(5) . . ?
C73 C72 C75 123.2(5) . . ?
C74 C73 C72 123.5(5) . . ?
C73 C74 C69 117.2(5) . . ?
C73 C74 C79 118.0(5) . . ?
C69 C74 C79 124.6(5) . . ?
C76 C75 C78 108.9(8) . . ?
C76 C75 C77 109.2(8) . . ?
C78 C75 C77 107.0(8) . . ?
C76 C75 C72 112.8(6) . . ?
C78 C75 C72 109.0(5) . . ?
C77 C75 C72 109.8(6) . . ?
C81 C79 C74 118.8(4) . . ?
O6 C80 C85 120.1(5) . . ?
O6 C80 C81 117.4(5) . . ?
C85 C80 C81 122.4(5) . . ?
C82 C81 C80 117.1(5) . . ?
C82 C81 C79 122.1(5) . . ?
C80 C81 C79 120.4(5) . . ?
C81 C82 C83 123.1(5) . . ?
C82 C83 C84 116.7(5) . . ?
C82 C83 C86 120.7(5) . . ?
C84 C83 C86 122.4(5) . . ?
C85 C84 C83 122.6(5) . . ?
C80 C85 C84 118.1(5) . . ?
C80 C85 C90 121.3(5) . . ?
C84 C85 C90 120.6(5) . . ?
C83 C86 C87 109.8(5) . . ?
C83 C86 C88 112.4(5) . . ?
C87 C86 C88 109.5(6) . . ?
C83 C86 C89 108.5(5) . . ?
C87 C86 C89 109.7(6) . . ?
C88 C86 C89 107.0(6) . . ?
C85 C90 C92 113.0(4) . . ?
O7 C91 C92 119.2(5) . . ?
O7 C91 C96 119.0(5) . . ?
C92 C91 C96 121.7(5) . . ?
C91 C92 C93 118.4(5) . . ?
C91 C92 C90 120.8(5) . . ?
C93 C92 C90 120.6(5) . . ?
C92 C93 C94 122.5(5) . . ?
C95 C94 C93 116.9(5) . . ?
C95 C94 C97 122.7(5) . . ?
C93 C94 C97 120.3(5) . . ?
C96 C95 C94 123.7(5) . . ?
C95 C96 C91 116.6(5) . . ?
C95 C96 C101 122.2(5) . . ?
C91 C96 C101 121.2(5) . . ?
C100 C97 C98 109.4(7) . . ?
C100 C97 C99 107.3(7) . . ?
C98 C97 C99 109.0(7) . . ?
C100 C97 C94 108.7(5) . . ?
C98 C97 C94 110.6(6) . . ?
C99 C97 C94 111.7(5) . . ?
C96 C101 C103 117.8(5) . . ?
O8 C102 C107 119.4(5) . . ?
O8 C102 C103 119.6(5) . . ?
C107 C102 C103 121.0(5) . . ?
C104 C103 C102 118.1(5) . . ?
C104 C103 C101 118.9(5) . . ?
C102 C103 C101 123.1(5) . . ?
C103 C104 C105 122.7(5) . . ?
C106 C105 C104 117.1(5) . . ?
C106 C105 C108 122.3(6) . . ?
C104 C105 C108 120.5(6) . . ?
C107 C106 C105 122.2(5) . . ?
C106 C107 C102 118.9(5) . . ?
C106 C107 C112 119.7(5) . . ?
C102 C107 C112 120.9(5) . . ?
C111 C108 C110 109.5(8) . . ?
C111 C108 C109 113.9(9) . . ?
C110 C108 C109 102.3(10) . . ?
C111 C108 C105 112.8(6) . . ?
C110 C108 C105 108.1(6) . . ?
C109 C108 C105 109.7(7) . . ?
C26 C112 C107 108.9(5) . . ?
N5 C113 C114 176.9(11) . . ?
N6 C115 C116 176.7(12) . . ?
N7 C117 C118 178.3(11) . . ?
Cl2 C119 Cl1 97.1(9) . . ?
Cl4 C120 Cl3 105.7(13) . . ?
Cl5 C121 Cl6 113.6(7) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
W1 N1 1.744(4) . ?
W1 O2 1.883(4) . ?
W1 O4 1.951(4) . ?
W1 O3 1.959(4) . ?
W1 O1 2.078(4) . ?
W1 O5 2.200(3) . ?
W2 N3 1.759(4) . ?
W2 O6 1.891(4) . ?
W2 O8 1.943(4) . ?
W2 O7 1.949(3) . ?
W2 O5 2.076(4) . ?
W2 O1 2.197(4) . ?
N1 N2 1.321(6) . ?
N2 C1 1.413(9) . ?
N2 C7 1.443(8) . ?
C1 C2 1.392(9) . ?
C1 C6 1.459(12) . ?
C1 C6A 1.483(12) . ?
C2 C3 1.366(12) . ?
C2 C3A 1.395(12) . ?
C3 C4 1.368(14) . ?
C4 C5 1.368(15) . ?
C5 C6 1.387(14) . ?
C3A C4A 1.385(14) . ?
C4A C5A 1.378(14) . ?
C5A C6A 1.383(14) . ?
C5A C5A 2.00(3) 2_566 ?
C7 C8 1.316(11) . ?
C7 C12 1.327(10) . ?
C8 C9 1.414(15) . ?
C9 C10 1.338(17) . ?
C10 C11 1.310(14) . ?
C11 C12 1.383(11) . ?
N3 N4 1.322(6) . ?
N4 C19 1.430(7) . ?
N4 C13 1.432(7) . ?
C13 C14 1.381(9) . ?
C13 C18 1.389(8) . ?
C14 C15 1.378(11) . ?
C15 C16 1.394(11) . ?
C16 C17 1.368(10) . ?
C17 C18 1.376(8) . ?
C19 C20 1.369(8) . ?
C19 C24 1.381(9) . ?
C20 C21 1.425(9) . ?
C21 C22 1.395(11) . ?
C22 C23 1.376(11) . ?
C23 C24 1.414(9) . ?
O1 C25 1.414(6) . ?
O2 C36 1.376(6) . ?
O3 C47 1.364(6) . ?
O4 C58 1.360(7) . ?
O5 C69 1.406(6) . ?
O6 C80 1.355(6) . ?
O7 C91 1.378(6) . ?
O8 C102 1.392(6) . ?
C25 C26 1.392(8) . ?
C25 C30 1.396(8) . ?
C26 C27 1.386(8) . ?
C26 C112 1.514(8) . ?
C27 C28 1.396(9) . ?
C28 C29 1.409(9) . ?
C28 C31 1.528(9) . ?
C29 C30 1.395(8) . ?
C30 C35 1.531(8) . ?
C31 C32 1.450(12) . ?
C31 C33 1.479(11) . ?
C31 C34 1.483(12) . ?
C35 C37 1.518(8) . ?
C36 C37 1.398(8) . ?
C36 C41 1.406(8) . ?
C37 C38 1.387(7) . ?
C38 C39 1.407(8) . ?
C39 C40 1.402(9) . ?
C39 C42 1.533(8) . ?
C40 C41 1.397(8) . ?
C41 C46 1.525(8) . ?
C42 C45 1.507(10) . ?
C42 C43 1.518(11) . ?
C42 C44 1.566(11) . ?
C46 C48 1.520(8) . ?
C47 C48 1.392(8) . ?
C47 C52 1.406(8) . ?
C48 C49 1.392(8) . ?
C49 C50 1.377(9) . ?
C50 C51 1.380(9) . ?
C50 C53 1.547(9) . ?
C51 C52 1.398(8) . ?
C52 C57 1.522(8) . ?
C53 C54 1.496(11) . ?
C53 C56 1.513(10) . ?
C53 C55 1.515(11) . ?
C57 C59 1.513(8) . ?
C58 C63 1.399(8) . ?
C58 C59 1.411(8) . ?
C59 C60 1.402(8) . ?
C60 C61 1.381(9) . ?
C61 C62 1.380(9) . ?
C61 C64 1.540(9) . ?
C62 C63 1.393(8) . ?
C63 C68 1.512(8) . ?
C64 C65A 1.457(17) . ?
C64 C65 1.480(12) . ?
C64 C66 1.503(13) . ?
C64 C66A 1.535(17) . ?
C64 C67 1.616(13) . ?
C64 C67A 1.623(18) . ?
C68 C70 1.516(7) . ?
C69 C74 1.397(7) . ?
C69 C70 1.400(7) . ?
C70 C71 1.390(8) . ?
C71 C72 1.389(8) . ?
C72 C73 1.414(8) . ?
C72 C75 1.529(8) . ?
C73 C74 1.390(8) . ?
C74 C79 1.523(7) . ?
C75 C76 1.484(11) . ?
C75 C78 1.507(10) . ?
C75 C77 1.517(10) . ?
C79 C81 1.511(7) . ?
C80 C85 1.384(7) . ?
C80 C81 1.404(7) . ?
C81 C82 1.396(7) . ?
C82 C83 1.399(8) . ?
C83 C84 1.403(8) . ?
C83 C86 1.522(8) . ?
C84 C85 1.392(8) . ?
C85 C90 1.524(7) . ?
C86 C87 1.530(10) . ?
C86 C88 1.531(9) . ?
C86 C89 1.533(9) . ?
C90 C92 1.529(8) . ?
C91 C92 1.392(8) . ?
C91 C96 1.434(8) . ?
C92 C93 1.393(8) . ?
C93 C94 1.404(8) . ?
C94 C95 1.402(8) . ?
C94 C97 1.535(8) . ?
C95 C96 1.387(7) . ?
C96 C101 1.485(7) . ?
C97 C100 1.490(10) . ?
C97 C98 1.504(11) . ?
C97 C99 1.511(10) . ?
C101 C103 1.521(7) . ?
C102 C107 1.394(7) . ?
C102 C103 1.407(7) . ?
C103 C104 1.391(8) . ?
C104 C105 1.402(8) . ?
C105 C106 1.398(8) . ?
C105 C108 1.544(8) . ?
C106 C107 1.390(7) . ?
C107 C112 1.515(7) . ?
C108 C111 1.446(11) . ?
C108 C110 1.526(13) . ?
C108 C109 1.543(13) . ?
N5 C113 1.177(13) . ?
C113 C114 1.437(14) . ?
N6 C115 1.148(11) . ?
C115 C116 1.429(12) . ?
N7 C117 1.112(11) . ?
C117 C118 1.468(11) . ?
C119 Cl2 1.728(12) . ?
C119 Cl1 1.769(14) . ?
C120 Cl4 1.769(16) . ?
C120 Cl3 1.771(16) . ?
C121 Cl5 1.693(10) . ?
C121 Cl6 1.694(10) . ?
