#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:07:40 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179614 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/78/4507837.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_4507837
loop_
_publ_author_name
'Xu, Cheng'
'Zhang, Zhi-Yuan'
'Ren, Zhi-Gang'
'Zhou, Li-Kuan'
'Li, Hong-Xi'
'Wang, Hui-Fang'
'Sun, Zhen-Rong'
'Lang, Jian-Ping'
_publ_section_title
;
 Novel [Tp*WS3Cu2]-Based Coordination Compounds: Assembly, Crystal
 Structures, and Third-Order Nonlinear Optical Properties
;
_journal_issue                   6
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2530
_journal_paper_doi               10.1021/cg400239d
_journal_volume                  13
_journal_year                    2013
_chemical_formula_moiety         'C33 H40 B Cu2 N9 S3 W, F6 P, C3 H7 N O'
_chemical_formula_sum            'C36 H47 B Cu2 F6 N10 O P S3 W'
_chemical_formula_weight         1198.77
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 105.99(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.682(3)
_cell_length_b                   17.344(3)
_cell_length_c                   20.525(4)
_cell_measurement_reflns_used    21918
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.5398
_cell_measurement_theta_min      2.9831
_cell_volume                     4682.2(17)
_computing_cell_refinement       'CrystalClear, Ver. 1.30 (Rigaku/MSC, 2001)'
_computing_data_collection       'CrystalClear, Ver. 1.30 (Rigaku/MSC, 2001)'
_computing_data_reduction
'CrystalStructure, Ver. 3.60 (Rigaku/MSC,2004)'
_computing_molecular_graphics    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       /w
_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  0.0996
_diffrn_reflns_av_sigmaI/netI    0.1005
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            42922
_diffrn_reflns_theta_full        27.43
_diffrn_reflns_theta_max         27.43
_diffrn_reflns_theta_min         3.10
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.584
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5796
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Jacobson, R. (1998) Private communication to Rigaku Company, Tokyo, Japan.'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.701
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2379
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.166
_refine_diff_density_min         -1.877
_refine_diff_density_rms         0.151
_refine_ls_extinction_coef       0.00128(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     563
_refine_ls_number_reflns         10587
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.990
_refine_ls_R_factor_all          0.0855
_refine_ls_R_factor_gt           0.0540
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0579P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1207
_refine_ls_wR_factor_ref         0.1406
_reflns_number_gt                7399
_reflns_number_total             10587
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg400239d_si_002.cif
_cod_data_source_block           3
_cod_original_cell_volume        4682.1(16)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4507837
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.216069(17) 0.844620(13) 0.171737(12) 0.03570(12) Uani 1 1 d .
S1 S 0.35181(12) 0.85122(9) 0.26073(8) 0.0429(4) Uani 1 1 d .
S2 S 0.28385(13) 0.85336(9) 0.08394(9) 0.0447(4) Uani 1 1 d .
S3 S 0.16295(12) 0.71586(9) 0.17147(8) 0.0418(4) Uani 1 1 d .
Cu1 Cu 0.32417(6) 0.72783(4) 0.23730(4) 0.0440(2) Uani 1 1 d .
Cu2 Cu 0.24683(6) 0.73300(4) 0.09494(4) 0.0475(2) Uani 1 1 d .
B1 B 0.0417(6) 0.9849(5) 0.1700(4) 0.0505(19) Uani 1 1 d .
H1 H -0.016(4) 1.034(3) 0.172(3) 0.049(17) Uiso 1 1 d .
N1 N 0.1159(4) 0.8704(3) 0.2422(2) 0.0395(11) Uani 1 1 d .
N2 N 0.0518(4) 0.9323(3) 0.2309(3) 0.0478(13) Uani 1 1 d .
N3 N 0.2267(4) 0.9748(3) 0.1754(3) 0.0461(14) Uani 1 1 d .
N4 N 0.1443(4) 1.0214(3) 0.1750(3) 0.0499(13) Uani 1 1 d .
N5 N 0.0611(4) 0.8715(3) 0.0969(3) 0.0449(12) Uani 1 1 d .
N6 N 0.0085(4) 0.9369(3) 0.1052(3) 0.0442(12) Uani 1 1 d .
N7 N 0.3686(4) 0.6633(3) 0.3200(3) 0.0424(13) Uani 1 1 d .
N8 N 0.2644(5) 0.6586(3) 0.0292(3) 0.0501(14) Uani 1 1 d .
N9 N 0.5708(4) 0.3208(3) -0.1871(3) 0.0464(13) Uani 1 1 d .
N10 N 0.7983(6) 0.7829(5) 0.1200(4) 0.088(2) Uani 1 1 d .
C1 C 0.1040(5) 0.8348(4) 0.2991(3) 0.0444(15) Uani 1 1 d .
C2 C 0.0360(5) 0.8753(4) 0.3233(3) 0.0533(17) Uani 1 1 d .
H2 H 0.0160 0.8639 0.3625 0.064 Uiso 1 1 calc R
C3 C 0.0028(5) 0.9351(4) 0.2804(4) 0.0562(18) Uani 1 1 d .
C4 C 0.1584(5) 0.7635(4) 0.3299(3) 0.0515(17) Uani 1 1 d .
H4A H 0.1495 0.7561 0.3748 0.077 Uiso 1 1 calc R
H4B H 0.2303 0.7685 0.3334 0.077 Uiso 1 1 calc R
H4C H 0.1309 0.7194 0.3018 0.077 Uiso 1 1 calc R
C5 C -0.0713(7) 0.9986(5) 0.2844(5) 0.090(3) Uani 1 1 d .
H5A H -0.0395 1.0484 0.2833 0.134 Uiso 1 1 calc R
H5B H -0.0906 0.9936 0.3263 0.134 Uiso 1 1 calc R
H5C H -0.1314 0.9945 0.2462 0.134 Uiso 1 1 calc R
C6 C 0.3052(5) 1.0235(4) 0.1791(3) 0.0486(16) Uani 1 1 d .
C7 C 0.2731(6) 1.0986(4) 0.1810(4) 0.0605(19) Uani 1 1 d .
H7 H 0.3130 1.1432 0.1831 0.073 Uiso 1 1 calc R
C8 C 0.1731(6) 1.0965(4) 0.1795(4) 0.0575(19) Uani 1 1 d .
C9 C 0.4097(5) 0.9997(4) 0.1790(4) 0.0612(19) Uani 1 1 d .
H9A H 0.4446 0.9780 0.2228 0.092 Uiso 1 1 calc R
H9B H 0.4469 1.0442 0.1701 0.092 Uiso 1 1 calc R
H9C H 0.4057 0.9613 0.1440 0.092 Uiso 1 1 calc R
C10 C 0.0990(7) 1.1604(4) 0.1797(5) 0.075(3) Uani 1 1 d .
H10A H 0.0790 1.1585 0.2215 0.113 Uiso 1 1 calc R
H10B H 0.0394 1.1542 0.1415 0.113 Uiso 1 1 calc R
H10C H 0.1307 1.2097 0.1764 0.113 Uiso 1 1 calc R
C11 C 0.0097(5) 0.8407(4) 0.0375(3) 0.0472(17) Uani 1 1 d .
C12 C -0.0730(5) 0.8868(5) 0.0075(4) 0.0582(19) Uani 1 1 d .
H12 H -0.1203 0.8787 -0.0348 0.070 Uiso 1 1 calc R
C13 C -0.0728(5) 0.9460(4) 0.0508(4) 0.0501(17) Uani 1 1 d .
C14 C 0.0358(6) 0.7678(4) 0.0054(4) 0.066(2) Uani 1 1 d .
H14A H 0.0978 0.7758 -0.0079 0.099 Uiso 1 1 calc R
H14B H -0.0192 0.7552 -0.0343 0.099 Uiso 1 1 calc R
H14C H 0.0456 0.7258 0.0377 0.099 Uiso 1 1 calc R
C15 C -0.1432(5) 1.0137(4) 0.0429(4) 0.070(2) Uani 1 1 d .
H15A H -0.1713 1.0162 0.0814 0.106 Uiso 1 1 calc R
H15B H -0.1980 1.0079 0.0015 0.106 Uiso 1 1 calc R
H15C H -0.1060 1.0607 0.0405 0.106 Uiso 1 1 calc R
C16 C 0.4410(5) 0.6874(4) 0.3729(3) 0.0511(17) Uani 1 1 d .
H16 H 0.4728 0.7347 0.3696 0.061 Uiso 1 1 calc R
C17 C 0.4728(6) 0.6463(4) 0.4333(4) 0.060(2) Uani 1 1 d .
H17 H 0.5243 0.6658 0.4699 0.072 Uiso 1 1 calc R
C18 C 0.4271(5) 0.5767(4) 0.4384(3) 0.0537(18) Uani 1 1 d .
C19 C 0.3552(5) 0.5497(4) 0.3828(4) 0.0602(19) Uani 1 1 d .
H19 H 0.3247 0.5014 0.3840 0.072 Uiso 1 1 calc R
C20 C 0.3277(5) 0.5949(4) 0.3244(4) 0.0553(18) Uani 1 1 d .
H20 H 0.2780 0.5760 0.2865 0.066 Uiso 1 1 calc R
C21 C 0.4595(5) 0.5289(4) 0.5026(4) 0.063(2) Uani 1 1 d .
H21A H 0.4005 0.5015 0.5096 0.075 Uiso 1 1 calc R
H21B H 0.4864 0.5628 0.5416 0.075 Uiso 1 1 calc R
C22 C 0.2151(6) 0.5906(4) 0.0197(4) 0.0601(19) Uani 1 1 d .
H22 H 0.1715 0.5789 0.0466 0.072 Uiso 1 1 calc R
C23 C 0.2255(6) 0.5369(4) -0.0281(4) 0.065(2) Uani 1 1 d .
H23 H 0.1869 0.4913 -0.0343 0.078 Uiso 1 1 calc R
C24 C 0.2915(5) 0.5499(4) -0.0661(3) 0.0517(17) Uani 1 1 d .
C25 C 0.3440(6) 0.6187(4) -0.0556(4) 0.0596(19) Uani 1 1 d .
H25 H 0.3884 0.6304 -0.0820 0.072 Uiso 1 1 calc R
C26 C 0.3331(6) 0.6689(4) -0.0090(3) 0.0541(18) Uani 1 1 d .
H26 H 0.3738 0.7134 -0.0016 0.065 Uiso 1 1 calc R
C27 C 0.3133(6) 0.4916(4) -0.1144(4) 0.062(2) Uani 1 1 d .
H27A H 0.3446 0.5173 -0.1462 0.075 Uiso 1 1 calc R
H27B H 0.2496 0.4680 -0.1406 0.075 Uiso 1 1 calc R
C28 C 0.3850(6) 0.4290(4) -0.0755(4) 0.065(2) Uani 1 1 d .
H28A H 0.4320 0.4522 -0.0354 0.078 Uiso 1 1 calc R
H28B H 0.3449 0.3899 -0.0599 0.078 Uiso 1 1 calc R
C29 C 0.4452(5) 0.3907(4) -0.1174(4) 0.0499(16) Uani 1 1 d .
C30 C 0.4381(5) 0.3143(4) -0.1327(4) 0.061(2) Uani 1 1 d .
H30 H 0.3907 0.2836 -0.1191 0.073 Uiso 1 1 calc R
C31 C 0.4995(5) 0.2816(4) -0.1679(4) 0.0520(17) Uani 1 1 d .
H31 H 0.4909 0.2290 -0.1790 0.062 Uiso 1 1 calc R
C32 C 0.5782(5) 0.3969(4) -0.1712(4) 0.0543(18) Uani 1 1 d .
H32 H 0.6273 0.4265 -0.1841 0.065 Uiso 1 1 calc R
C33 C 0.5175(5) 0.4328(4) -0.1369(4) 0.0531(17) Uani 1 1 d .
H33 H 0.5254 0.4857 -0.1269 0.064 Uiso 1 1 calc R
C34 C 0.7341(7) 0.8128(5) 0.0642(5) 0.074(2) Uani 1 1 d .
H34 H 0.7316 0.7894 0.0224 0.089 Uiso 1 1 calc R
C35 C 0.8635(8) 0.7183(7) 0.1150(7) 0.130(5) Uani 1 1 d .
H35A H 0.8529 0.7047 0.0677 0.195 Uiso 1 1 calc R
H35B H 0.8470 0.6744 0.1393 0.195 Uiso 1 1 calc R
H35C H 0.9340 0.7326 0.1345 0.195 Uiso 1 1 calc R
C36 C 0.8056(13) 0.8171(8) 0.1833(6) 0.173(7) Uani 1 1 d .
H36A H 0.7643 0.8634 0.1768 0.259 Uiso 1 1 calc R
H36B H 0.8759 0.8303 0.2050 0.259 Uiso 1 1 calc R
H36C H 0.7815 0.7811 0.2116 0.259 Uiso 1 1 calc R
O1 O 0.6788(5) 0.8681(4) 0.0636(3) 0.096(2) Uani 1 1 d .
P1 P 0.7090(2) 0.85341(15) 0.37990(17) 0.0935(9) Uani 1 1 d .
F1 F 0.7978(7) 0.8389(5) 0.3514(7) 0.226(6) Uani 1 1 d .
F2 F 0.6149(9) 0.8717(7) 0.4049(7) 0.236(5) Uani 1 1 d .
F3 F 0.7163(9) 0.9374(5) 0.3645(7) 0.245(6) Uani 1 1 d .
F4 F 0.7708(11) 0.8678(7) 0.4544(6) 0.268(7) Uani 1 1 d .
F5 F 0.7165(13) 0.7707(6) 0.4054(6) 0.279(7) Uani 1 1 d .
F6 F 0.6411(8) 0.8263(10) 0.3176(6) 0.278(7) 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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
S S 0.1246 0.1234 '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
S1 W1 S2 102.70(7) . .
S1 W1 N3 83.67(14) . .
S2 W1 N3 85.55(13) . .
S1 W1 N1 88.91(14) . .
S2 W1 N1 160.48(13) . .
N3 W1 N1 80.13(17) . .
S1 W1 N5 161.51(15) . .
S2 W1 N5 87.63(14) . .
N3 W1 N5 81.87(19) . .
N1 W1 N5 77.31(18) . .
S1 W1 S3 103.84(6) . .
S2 W1 S3 104.96(6) . .
N3 W1 S3 165.06(13) . .
N1 W1 S3 87.04(13) . .
N5 W1 S3 87.90(14) . .
S1 W1 Cu2 107.36(5) . .
S2 W1 Cu2 52.65(5) . .
N3 W1 Cu2 137.97(12) . .
N1 W1 Cu2 138.67(13) . .
N5 W1 Cu2 91.10(14) . .
S3 W1 Cu2 52.61(4) . .
S1 W1 Cu1 52.95(5) . .
S2 W1 Cu1 99.39(5) . .
N3 W1 Cu1 136.49(14) . .
N1 W1 Cu1 100.13(12) . .
N5 W1 Cu1 141.15(13) . .
S3 W1 Cu1 53.31(4) . .
Cu2 W1 Cu1 65.02(3) . .
Cu1 S1 W1 73.50(5) . .
Cu2 S2 W1 72.09(5) . .
Cu2 S3 Cu1 78.43(6) . .
Cu2 S3 W1 69.64(5) . .
Cu1 S3 W1 70.14(5) . .
N7 Cu1 N9 95.8(2) . 3_665
N7 Cu1 S1 111.56(17) . .
N9 Cu1 S1 112.77(16) 3_665 .
N7 Cu1 S3 118.63(16) . .
N9 Cu1 S3 110.36(16) 3_665 .
S1 Cu1 S3 107.50(6) . .
N7 Cu1 W1 149.71(15) . .
N9 Cu1 W1 114.13(15) 3_665 .
S1 Cu1 W1 53.55(5) . .
S3 Cu1 W1 56.55(4) . .
N7 Cu1 Cu2 147.48(16) . .
N9 Cu1 Cu2 68.10(15) 3_665 .
S1 Cu1 Cu2 100.84(5) . .
S3 Cu1 Cu2 49.98(5) . .
W1 Cu1 Cu2 56.74(3) . .
N8 Cu2 S2 119.50(17) . .
N8 Cu2 S3 126.66(18) . .
S2 Cu2 S3 112.65(7) . .
N8 Cu2 W1 173.27(16) . .
S2 Cu2 W1 55.25(5) . .
S3 Cu2 W1 57.75(5) . .
N8 Cu2 Cu1 128.27(17) . .
S2 Cu2 Cu1 96.11(6) . .
S3 Cu2 Cu1 51.58(5) . .
W1 Cu2 Cu1 58.24(2) . .
N4 B1 N2 108.7(6) . .
N4 B1 N6 109.5(6) . .
N2 B1 N6 109.0(6) . .
N4 B1 H1 108(3) . .
N2 B1 H1 109(3) . .
N6 B1 H1 112(3) . .
N2 N1 C1 106.1(5) . .
N2 N1 W1 121.0(4) . .
C1 N1 W1 133.0(4) . .
C3 N2 N1 109.1(5) . .
C3 N2 B1 129.7(6) . .
N1 N2 B1 121.2(5) . .
C6 N3 N4 105.6(5) . .
C6 N3 W1 131.9(4) . .
N4 N3 W1 122.5(4) . .
C8 N4 N3 109.8(6) . .
C8 N4 B1 130.6(6) . .
N3 N4 B1 119.6(5) . .
C11 N5 N6 106.2(5) . .
C11 N5 W1 133.2(4) . .
N6 N5 W1 120.1(4) . .
C13 N6 N5 109.4(5) . .
C13 N6 B1 129.5(6) . .
N5 N6 B1 121.0(5) . .
C16 N7 C20 117.6(6) . .
C16 N7 Cu1 120.6(4) . .
C20 N7 Cu1 121.9(5) . .
C22 N8 C26 114.8(6) . .
C22 N8 Cu2 122.3(5) . .
C26 N8 Cu2 122.8(5) . .
C31 N9 C32 115.8(5) . .
C31 N9 Cu1 125.5(4) . 3_665
C32 N9 Cu1 118.7(4) . 3_665
C34 N10 C36 119.2(10) . .
C34 N10 C35 120.5(10) . .
C36 N10 C35 120.2(10) . .
C2 C1 N1 109.4(5) . .
C2 C1 C4 125.6(6) . .
N1 C1 C4 125.0(5) . .
C3 C2 C1 107.3(6) . .
C3 C2 H2 126.4 . .
C1 C2 H2 126.4 . .
C2 C3 N2 108.2(6) . .
C2 C3 C5 129.1(7) . .
N2 C3 C5 122.7(7) . .
C1 C4 H4A 109.5 . .
C1 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
C1 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
C3 C5 H5A 109.5 . .
C3 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
C3 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
N3 C6 C7 109.7(6) . .
N3 C6 C9 125.1(6) . .
C7 C6 C9 125.2(7) . .
C8 C7 C6 107.5(6) . .
C8 C7 H7 126.2 . .
C6 C7 H7 126.2 . .
N4 C8 C7 107.4(6) . .
N4 C8 C10 121.6(7) . .
C7 C8 C10 131.0(7) . .
C6 C9 H9A 109.5 . .
C6 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C6 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C8 C10 H10A 109.5 . .
C8 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C8 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
N5 C11 C12 109.6(6) . .
N5 C11 C14 127.0(6) . .
C12 C11 C14 123.4(7) . .
C13 C12 C11 106.9(6) . .
C13 C12 H12 126.5 . .
C11 C12 H12 126.5 . .
N6 C13 C12 107.8(6) . .
N6 C13 C15 122.7(7) . .
C12 C13 C15 129.4(7) . .
C11 C14 H14A 109.5 . .
C11 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C11 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C13 C15 H15A 109.5 . .
C13 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C13 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
N7 C16 C17 123.4(7) . .
N7 C16 H16 118.3 . .
C17 C16 H16 118.3 . .
C18 C17 C16 118.6(7) . .
C18 C17 H17 120.7 . .
C16 C17 H17 120.7 . .
C19 C18 C17 118.3(6) . .
C19 C18 C21 120.6(7) . .
C17 C18 C21 121.0(7) . .
C18 C19 C20 119.2(7) . .
C18 C19 H19 120.4 . .
C20 C19 H19 120.4 . .
N7 C20 C19 122.9(7) . .
N7 C20 H20 118.6 . .
C19 C20 H20 118.6 . .
C18 C21 C21 110.1(7) . 3_666
C18 C21 H21A 109.6 . .
C21 C21 H21A 109.6 3_666 .
C18 C21 H21B 109.6 . .
C21 C21 H21B 109.6 3_666 .
H21A C21 H21B 108.2 . .
N8 C22 C23 123.1(7) . .
N8 C22 H22 118.5 . .
C23 C22 H22 118.5 . .
C24 C23 C22 120.4(7) . .
C24 C23 H23 119.8 . .
C22 C23 H23 119.8 . .
C23 C24 C25 116.9(6) . .
C23 C24 C27 123.3(7) . .
C25 C24 C27 119.7(6) . .
C26 C25 C24 121.4(7) . .
C26 C25 H25 119.3 . .
C24 C25 H25 119.3 . .
C25 C26 N8 123.2(6) . .
C25 C26 H26 118.4 . .
N8 C26 H26 118.4 . .
C24 C27 C28 110.4(6) . .
C24 C27 H27A 109.6 . .
C28 C27 H27A 109.6 . .
C24 C27 H27B 109.6 . .
C28 C27 H27B 109.6 . .
H27A C27 H27B 108.1 . .
C29 C28 C27 112.9(6) . .
C29 C28 H28A 109.0 . .
C27 C28 H28A 109.0 . .
C29 C28 H28B 109.0 . .
C27 C28 H28B 109.0 . .
H28A C28 H28B 107.8 . .
C30 C29 C33 117.5(6) . .
C30 C29 C28 123.3(6) . .
C33 C29 C28 119.0(6) . .
C29 C30 C31 120.6(6) . .
C29 C30 H30 119.7 . .
C31 C30 H30 119.7 . .
N9 C31 C30 123.3(6) . .
N9 C31 H31 118.4 . .
C30 C31 H31 118.4 . .
N9 C32 C33 123.2(6) . .
N9 C32 H32 118.4 . .
C33 C32 H32 118.4 . .
C29 C33 C32 119.5(6) . .
C29 C33 H33 120.2 . .
C32 C33 H33 120.2 . .
O1 C34 N10 124.9(9) . .
O1 C34 H34 117.6 . .
N10 C34 H34 117.6 . .
N10 C35 H35A 109.5 . .
N10 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
N10 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
N10 C36 H36A 109.5 . .
N10 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
N10 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
F6 P1 F3 101.3(9) . .
F6 P1 F1 89.6(7) . .
F3 P1 F1 88.5(5) . .
F6 P1 F5 87.9(8) . .
F3 P1 F5 170.6(9) . .
F1 P1 F5 89.5(7) . .
F6 P1 F2 88.2(7) . .
F3 P1 F2 88.9(6) . .
F1 P1 F2 176.1(8) . .
F5 P1 F2 93.6(7) . .
F6 P1 F4 166.8(9) . .
F3 P1 F4 90.1(7) . .
F1 P1 F4 97.5(8) . .
F5 P1 F4 81.1(7) . .
F2 P1 F4 85.3(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
W1 S1 2.2204(18) .
W1 S2 2.2475(17) .
W1 N3 2.263(5) .
W1 N1 2.293(5) .
W1 N5 2.297(5) .
W1 S3 2.3480(16) .
W1 Cu2 2.6029(9) .
W1 Cu1 2.6468(9) .
S1 Cu1 2.2033(18) .
S2 Cu2 2.1746(18) .
S3 Cu2 2.2058(18) .
S3 Cu1 2.2567(19) .
Cu1 N7 1.983(5) .
Cu1 N9 2.156(5) 3_665
Cu1 Cu2 2.8217(13) .
Cu2 N8 1.929(5) .
B1 N4 1.517(10) .
B1 N2 1.524(9) .
B1 N6 1.528(10) .
B1 H1 1.17(6) .
N1 N2 1.366(7) .
N1 C1 1.369(8) .
N2 C3 1.362(8) .
N3 C6 1.353(8) .
N3 N4 1.385(7) .
N4 C8 1.358(8) .
N5 C11 1.339(8) .
N5 N6 1.380(7) .
N6 C13 1.350(8) .
N7 C16 1.320(8) .
N7 C20 1.326(8) .
N8 C22 1.346(8) .
N8 C26 1.393(9) .
N9 C31 1.335(8) .
N9 C32 1.357(8) .
N9 Cu1 2.156(5) 3_665
N10 C34 1.341(11) .
N10 C36 1.407(14) .
N10 C35 1.453(13) .
C1 C2 1.365(8) .
C1 C4 1.492(9) .
C2 C3 1.356(9) .
C2 H2 0.9400 .
C3 C5 1.515(10) .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C4 H4C 0.9700 .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C5 H5C 0.9700 .
C6 C7 1.379(9) .
C6 C9 1.488(9) .
C7 C8 1.360(11) .
C7 H7 0.9400 .
C8 C10 1.503(10) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C9 H9C 0.9700 .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C10 H10C 0.9700 .
C11 C12 1.384(9) .
C11 C14 1.514(9) .
C12 C13 1.358(10) .
C12 H12 0.9400 .
C13 C15 1.499(9) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C14 H14C 0.9700 .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C15 H15C 0.9700 .
C16 C17 1.392(9) .
C16 H16 0.9400 .
C17 C18 1.377(10) .
C17 H17 0.9400 .
C18 C19 1.367(10) .
C18 C21 1.516(9) .
C19 C20 1.394(9) .
C19 H19 0.9400 .
C20 H20 0.9400 .
C21 C21 1.520(12) 3_666
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C22 C23 1.388(10) .
C22 H22 0.9400 .
C23 C24 1.365(10) .
C23 H23 0.9400 .
C24 C25 1.379(10) .
C24 C27 1.502(9) .
C25 C26 1.332(9) .
C25 H25 0.9400 .
C26 H26 0.9400 .
C27 C28 1.531(10) .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C28 C29 1.499(9) .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C29 C30 1.359(9) .
C29 C33 1.374(9) .
C30 C31 1.373(9) .
C30 H30 0.9400 .
C31 H31 0.9400 .
C32 C33 1.377(9) .
C32 H32 0.9400 .
C33 H33 0.9400 .
C34 O1 1.220(10) .
C34 H34 0.9400 .
C35 H35A 0.9700 .
C35 H35B 0.9700 .
C35 H35C 0.9700 .
C36 H36A 0.9700 .
C36 H36B 0.9700 .
C36 H36C 0.9700 .
P1 F6 1.437(10) .
P1 F3 1.500(8) .
P1 F1 1.508(8) .
P1 F5 1.521(10) .
P1 F2 1.544(9) .
P1 F4 1.550(11) .
