#------------------------------------------------------------------------------
#$Date: 2016-03-24 17:11:17 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179680 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/02/7000290.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_7000290
loop_
_publ_author_name
'Lee, Young Hoon'
'Harrowfield, Jack M.'
'Kim, Jong Seung'
'Kim, Yang'
'Lee, Min Hee'
'Lim, Woo Taik'
'Park, Yu Cheol'
'Thuéry, Pierre'
_publ_section_title
;
 Functionalised azetidines as ligands: species derived by selective
 alkylation at substituent-nitrogen
;
_journal_issue                   3
_journal_name_full               'Dalton Transactions'
_journal_page_first              443
_journal_page_last               454
_journal_paper_doi               10.1039/b812298a
_journal_year                    2009
_chemical_formula_sum            'C34 H50 Cl3 Cu2 F6 N6 O2 P S2'
_chemical_formula_weight         1017.32
_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                90.420(4)
_cell_angle_beta                 102.371(3)
_cell_angle_gamma                105.302(3)
_cell_formula_units_Z            2
_cell_length_a                   10.8950(6)
_cell_length_b                   13.1170(9)
_cell_length_c                   15.7629(7)
_cell_measurement_reflns_used    101935
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.68
_cell_measurement_theta_min      2.93
_cell_volume                     2117.5(2)
_computing_cell_refinement       'HKL2000 (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Hooft, 1998)'
_computing_data_reduction        'HKL2000 (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1999)'
_computing_publication_material
'SHELXTL (Sheldrick, 1999); PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
'Nonius Kappa-CCD area-detector diffractometer'
_diffrn_measurement_method       'two φ and nine ω scans with 2° steps'
_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  0.0318
_diffrn_reflns_av_sigmaI/netI    0.0445
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            101935
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         2.93
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.396
_exptl_absorpt_correction_T_max  0.920
_exptl_absorpt_correction_T_min  0.833
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            'translucent dark blue'
_exptl_crystal_density_diffrn    1.596
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1044
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.388
_refine_diff_density_min         -0.533
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     527
_refine_ls_number_reflns         8025
_refine_ls_number_restraints     50
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0316
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0387P)²+0.3130P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0739
_refine_ls_wR_factor_ref         0.0787
_reflns_number_gt                6386
_reflns_number_total             8025
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b812298a.txt
_cod_data_source_block           yk58
_cod_database_code               7000290
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
Cu1 Cu 0.58443(3) 0.34893(2) 0.458590(19) 0.01960(9) Uani 1 1 d . . .
Cl1A Cl 0.65025(6) 0.25032(5) 0.34668(4) 0.02499(14) Uani 1 1 d . . .
Cl2A Cl 0.39425(6) 0.39158(5) 0.40118(4) 0.02403(14) Uani 1 1 d . . .
N1A N 0.4937(2) 0.20543(16) 0.50151(13) 0.0202(4) Uani 1 1 d . . .
N2A N 0.7325(2) 0.36715(16) 0.56605(13) 0.0209(5) Uani 1 1 d . . .
N3A N 0.6922(2) 0.49390(17) 0.43487(13) 0.0214(5) Uani 1 1 d . . .
H3A H 0.6650 0.5437 0.4678 0.026 Uiso 1 1 d R . .
C1A C 0.3798(2) 0.1496(2) 0.44964(16) 0.0233(6) Uani 1 1 d . . .
H1A H 0.3478 0.1777 0.3983 0.028 Uiso 1 1 calc R . .
C2A C 0.3088(3) 0.0528(2) 0.46940(17) 0.0265(6) Uani 1 1 d . . .
H2A H 0.2301 0.0169 0.4325 0.032 Uiso 1 1 calc R . .
C3A C 0.3568(3) 0.0102(2) 0.54533(17) 0.0276(6) Uani 1 1 d . . .
H3C H 0.3108 -0.0549 0.5605 0.033 Uiso 1 1 calc R . .
C4A C 0.4739(3) 0.0656(2) 0.59806(17) 0.0248(6) Uani 1 1 d . . .
H4A H 0.5079 0.0375 0.6489 0.030 Uiso 1 1 calc R . .
C5A C 0.5420(2) 0.1637(2) 0.57569(16) 0.0216(5) Uani 1 1 d . . .
C6A C 0.6719(2) 0.2271(2) 0.63191(16) 0.0223(5) Uani 1 1 d . . .
C7A C 0.7746(2) 0.2669(2) 0.57585(16) 0.0228(6) Uani 1 1 d . . .
H7A1 H 0.8642 0.2774 0.6075 0.027 Uiso 1 1 calc R . .
H7A2 H 0.7570 0.2248 0.5216 0.027 Uiso 1 1 calc R . .
C8A C 0.6768(3) 0.3451(2) 0.64517(16) 0.0219(5) Uani 1 1 d . . .
H8A1 H 0.5916 0.3576 0.6391 0.026 Uiso 1 1 calc R . .
H8A2 H 0.7358 0.3802 0.6986 0.026 Uiso 1 1 calc R . .
C9A C 0.7177(3) 0.1749(2) 0.71390(17) 0.0314(6) Uani 1 1 d . . .
H9A1 H 0.6557 0.1676 0.7501 0.047 Uiso 1 1 calc R . .
H9A2 H 0.8013 0.2179 0.7451 0.047 Uiso 1 1 calc R . .
H9A3 H 0.7251 0.1062 0.6984 0.047 Uiso 1 1 calc R . .
C10A C 0.8329(2) 0.4688(2) 0.56817(16) 0.0228(6) Uani 1 1 d . . .
H10A H 0.9185 0.4609 0.5949 0.027 Uiso 1 1 calc R . .
H10B H 0.8155 0.5229 0.6024 0.027 Uiso 1 1 calc R . .
C11A C 0.8302(2) 0.5011(2) 0.47659(16) 0.0230(6) Uani 1 1 d . . .
H11A H 0.8842 0.5729 0.4770 0.028 Uiso 1 1 calc R . .
H11B H 0.8630 0.4542 0.4450 0.028 Uiso 1 1 calc R . .
C12A C 0.6741(3) 0.5243(2) 0.34320(16) 0.0249(6) Uani 1 1 d . A .
H12A H 0.5819 0.5154 0.3193 0.030 Uiso 1 1 calc R . .
H12B H 0.7028 0.4769 0.3092 0.030 Uiso 1 1 calc R . .
C13A C 0.7478(2) 0.6364(2) 0.33437(16) 0.0237(6) Uani 1 1 d D . .
S1A S 0.70857(11) 0.74253(8) 0.37233(9) 0.0288(3) Uani 0.750(3) 1 d PU A 1
C14A C 0.8555(6) 0.6754(5) 0.2968(5) 0.0255(6) Uani 0.750(3) 1 d PDU A 1
H14A H 0.8926 0.6313 0.2703 0.031 Uiso 0.750(3) 1 calc PR A 1
S1C S 0.8685(5) 0.6654(3) 0.2869(3) 0.0251(6) Uani 0.250(3) 1 d PDU A 2
C14C C 0.7406(15) 0.7367(7) 0.3687(12) 0.0265(6) Uani 0.250(3) 1 d PDU A 2
H14C H 0.6839 0.7418 0.4040 0.032 Uiso 0.250(3) 1 calc PR A 2
C15A C 0.9028(3) 0.7870(2) 0.30266(17) 0.0340(7) Uani 1 1 d D . .
H15A H 0.9736 0.8251 0.2816 0.041 Uiso 1 1 calc R A 1
C16A C 0.8297(3) 0.8294(2) 0.34320(19) 0.0400(8) Uani 1 1 d D A .
H16A H 0.8455 0.9021 0.3537 0.048 Uiso 1 1 d R . .
Cu2 Cu 0.47601(3) 0.32401(2) 0.055146(19) 0.02024(9) Uani 1 1 d . . .
Cl1B Cl 0.63309(6) 0.47586(5) 0.10933(4) 0.02362(14) Uani 1 1 d . . .
O1B O 0.45013(18) 0.23351(15) 0.17217(11) 0.0296(4) Uani 1 1 d . . .
H1W H 0.3859 0.1786 0.1837 0.035 Uiso 1 1 d R . .
H2W H 0.5247 0.2485 0.2220 0.035 Uiso 1 1 d R . .
S1B S 0.20323(9) 0.59059(7) 0.10455(5) 0.0454(2) Uani 1 1 d . . .
N1B N 0.6037(2) 0.23981(17) 0.03365(14) 0.0236(5) Uani 1 1 d . . .
N2B N 0.3408(2) 0.23504(17) -0.04395(13) 0.0222(5) Uani 1 1 d . . .
N3B N 0.3307(2) 0.39025(16) 0.06629(13) 0.0213(5) Uani 1 1 d . . .
H3B H 0.3282 0.4424 0.0259 0.026 Uiso 1 1 d R . .
C1B C 0.7217(3) 0.2637(2) 0.08902(18) 0.0288(6) Uani 1 1 d . . .
H1B H 0.7378 0.3131 0.1355 0.035 Uiso 1 1 calc R . .
C2B C 0.8204(3) 0.2184(2) 0.08037(19) 0.0322(7) Uani 1 1 d . . .
H2B H 0.8995 0.2352 0.1212 0.039 Uiso 1 1 calc R . .
C3B C 0.7983(3) 0.1482(2) 0.00990(18) 0.0286(6) Uani 1 1 d . . .
H3D H 0.8639 0.1193 0.0002 0.034 Uiso 1 1 calc R . .
C4B C 0.6762(3) 0.1213(2) -0.04637(17) 0.0265(6) Uani 1 1 d . . .
H4B H 0.6594 0.0730 -0.0937 0.032 Uiso 1 1 calc R . .
C5B C 0.5788(3) 0.16536(19) -0.03313(16) 0.0226(6) Uani 1 1 d . . .
C6B C 0.4412(3) 0.1325(2) -0.08958(16) 0.0233(6) Uani 1 1 d . . .
C7B C 0.3376(3) 0.1205(2) -0.03292(17) 0.0238(6) Uani 1 1 d . . .
H7B1 H 0.2539 0.0713 -0.0590 0.029 Uiso 1 1 calc R . .
H7B2 H 0.3685 0.1052 0.0268 0.029 Uiso 1 1 calc R . .
C8B C 0.3957(3) 0.2305(2) -0.12332(16) 0.0256(6) Uani 1 1 d . . .
H8B1 H 0.4669 0.2919 -0.1266 0.031 Uiso 1 1 calc R . .
H8B2 H 0.3301 0.2155 -0.1775 0.031 Uiso 1 1 calc R . .
C9B C 0.4160(3) 0.0408(2) -0.15646(17) 0.0306(6) Uani 1 1 d . . .
H9B1 H 0.4705 0.0616 -0.1973 0.046 Uiso 1 1 calc R . .
H9B2 H 0.3260 0.0218 -0.1868 0.046 Uiso 1 1 calc R . .
H9B3 H 0.4357 -0.0190 -0.1275 0.046 Uiso 1 1 calc R . .
C10B C 0.2168(2) 0.2648(2) -0.05645(16) 0.0236(6) Uani 1 1 d . . .
H10C H 0.1438 0.2033 -0.0781 0.028 Uiso 1 1 calc R . .
H10D H 0.2151 0.3181 -0.0987 0.028 Uiso 1 1 calc R . .
C11B C 0.2061(2) 0.3078(2) 0.03010(16) 0.0234(6) Uani 1 1 d . . .
H11C H 0.1329 0.3386 0.0222 0.028 Uiso 1 1 calc R . .
H11D H 0.1927 0.2515 0.0695 0.028 Uiso 1 1 calc R . .
C12B C 0.3359(3) 0.4365(2) 0.15407(16) 0.0253(6) Uani 1 1 d . . .
H12C H 0.4158 0.4932 0.1720 0.030 Uiso 1 1 calc R . .
H12D H 0.3383 0.3824 0.1956 0.030 Uiso 1 1 calc R . .
C13B C 0.2214(3) 0.4794(2) 0.15618(17) 0.0277(6) Uani 1 1 d . . .
C14B C 0.1152(3) 0.4362(2) 0.19365(17) 0.0261(6) Uani 1 1 d . . .
H14B H 0.1058 0.3750 0.2238 0.031 Uiso 1 1 calc R . .
C15B C 0.0253(3) 0.4958(3) 0.1805(2) 0.0523(10) Uani 1 1 d . . .
H15B H -0.0501 0.4792 0.2022 0.063 Uiso 1 1 calc R . .
C16B C 0.0581(4) 0.5803(3) 0.1332(2) 0.0560(11) Uani 1 1 d . . .
H16B H 0.0075 0.6273 0.1180 0.067 Uiso 1 1 calc R . .
P1 P 0.10507(7) 0.03871(5) 0.17696(4) 0.02418(16) Uani 1 1 d . . .
F1 F 0.25904(15) 0.04624(13) 0.19115(12) 0.0387(4) Uani 1 1 d . . .
F2 F 0.07196(15) -0.08619(12) 0.15359(10) 0.0319(4) Uani 1 1 d . . .
F3 F -0.04621(16) 0.03058(14) 0.16313(12) 0.0441(4) Uani 1 1 d . . .
F4 F 0.14195(16) 0.16376(12) 0.20054(10) 0.0346(4) Uani 1 1 d . . .
F5 F 0.11324(16) 0.01744(13) 0.27729(10) 0.0352(4) Uani 1 1 d . . .
F6 F 0.10032(19) 0.06028(13) 0.07684(10) 0.0446(5) Uani 1 1 d . . .
O1 O 0.9522(2) 0.32158(19) 0.3562(2) 0.0776(10) Uani 1 1 d . . .
H1 H 0.8661 0.3032 0.3158 0.093 Uiso 1 1 d R . .
C1 C 1.0055(4) 0.2344(3) 0.3540(3) 0.0746(13) Uani 1 1 d D . .
H1C H 1.0983 0.2613 0.3567 0.089 Uiso 1 1 calc R . .
H1D H 0.9659 0.1939 0.2986 0.089 Uiso 1 1 calc R . .
C2 C 0.9878(4) 0.1641(4) 0.4229(3) 0.0851(15) Uani 1 1 d D . .
H2C H 1.0170 0.2044 0.4780 0.128 Uiso 1 1 calc R . .
H2D H 1.0377 0.1139 0.4218 0.128 Uiso 1 1 calc R . .
H2E H 0.8970 0.1271 0.4147 0.128 Uiso 1 1 calc R . .
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'
F F 0.0171 0.0103 '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'
Cl Cl 0.1484 0.1585 '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'
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
N2A Cu1 N3A 82.93(8) . . ?
N2A Cu1 N1A 88.47(8) . . ?
N3A Cu1 N1A 171.22(8) . . ?
N2A Cu1 Cl2A 144.36(6) . . ?
N3A Cu1 Cl2A 91.08(6) . . ?
N1A Cu1 Cl2A 94.91(6) . . ?
N2A Cu1 Cl1A 104.35(6) . . ?
N3A Cu1 Cl1A 94.43(6) . . ?
N1A Cu1 Cl1A 89.39(6) . . ?
Cl2A Cu1 Cl1A 111.14(2) . . ?
C1A N1A C5A 118.7(2) . . ?
C1A N1A Cu1 116.39(17) . . ?
C5A N1A Cu1 124.90(17) . . ?
C10A N2A C8A 117.11(19) . . ?
C10A N2A C7A 118.7(2) . . ?
C8A N2A C7A 89.27(18) . . ?
C10A N2A Cu1 110.97(15) . . ?
C8A N2A Cu1 109.48(15) . . ?
C7A N2A Cu1 109.37(15) . . ?
C11A N3A C12A 113.2(2) . . ?
C11A N3A Cu1 106.52(15) . . ?
C12A N3A Cu1 117.74(15) . . ?
C11A N3A H3A 107.1 . . ?
C12A N3A H3A 107.3 . . ?
Cu1 N3A H3A 104.2 . . ?
N1A C1A C2A 123.0(2) . . ?
N1A C1A H1A 118.5 . . ?
C2A C1A H1A 118.5 . . ?
C1A C2A C3A 118.7(2) . . ?
C1A C2A H2A 120.7 . . ?
C3A C2A H2A 120.7 . . ?
C4A C3A C2A 118.9(3) . . ?
C4A C3A H3C 120.6 . . ?
C2A C3A H3C 120.6 . . ?
C3A C4A C5A 120.4(2) . . ?
C3A C4A H4A 119.8 . . ?
C5A C4A H4A 119.8 . . ?
N1A C5A C4A 120.4(2) . . ?
N1A C5A C6A 117.6(2) . . ?
C4A C5A C6A 122.0(2) . . ?
C9A C6A C5A 114.0(2) . . ?
C9A C6A C8A 115.4(2) . . ?
C5A C6A C8A 111.8(2) . . ?
C9A C6A C7A 115.9(2) . . ?
C5A C6A C7A 111.1(2) . . ?
C8A C6A C7A 85.48(19) . . ?
N2A C7A C6A 88.66(18) . . ?
N2A C7A H7A1 113.9 . . ?
C6A C7A H7A1 113.9 . . ?
N2A C7A H7A2 113.9 . . ?
C6A C7A H7A2 113.9 . . ?
H7A1 C7A H7A2 111.1 . . ?
N2A C8A C6A 89.21(18) . . ?
N2A C8A H8A1 113.8 . . ?
C6A C8A H8A1 113.8 . . ?
N2A C8A H8A2 113.8 . . ?
C6A C8A H8A2 113.8 . . ?
H8A1 C8A H8A2 111.0 . . ?
C6A C9A H9A1 109.5 . . ?
C6A C9A H9A2 109.5 . . ?
H9A1 C9A H9A2 109.5 . . ?
C6A C9A H9A3 109.5 . . ?
H9A1 C9A H9A3 109.5 . . ?
H9A2 C9A H9A3 109.5 . . ?
N2A C10A C11A 109.00(19) . . ?
N2A C10A H10A 109.9 . . ?
C11A C10A H10A 109.9 . . ?
N2A C10A H10B 109.9 . . ?
C11A C10A H10B 109.9 . . ?
H10A C10A H10B 108.3 . . ?
N3A C11A C10A 107.0(2) . . ?
N3A C11A H11A 110.3 . . ?
C10A C11A H11A 110.3 . . ?
N3A C11A H11B 110.3 . . ?
C10A C11A H11B 110.3 . . ?
H11A C11A H11B 108.6 . . ?
N3A C12A C13A 113.2(2) . . ?
N3A C12A H12A 108.9 . . ?
C13A C12A H12A 108.9 . . ?
N3A C12A H12B 108.9 . . ?
C13A C12A H12B 108.9 . . ?
H12A C12A H12B 107.8 . . ?
C14A C13A C12A 130.0(3) . . ?
C14C C13A C12A 131.9(5) . . ?
C14C C13A S1C 105.3(5) . . ?
C12A C13A S1C 122.6(2) . . ?
C14A C13A S1A 107.5(3) . . ?
C12A C13A S1A 122.5(2) . . ?
C16A S1A C13A 93.67(14) . . ?
C13A C14A C15A 114.5(5) . . ?
C13A C14A H14A 122.7 . . ?
C15A C14A H14A 122.7 . . ?
C15A S1C C13A 97.4(3) . . ?
C13A C14C C16A 114.5(8) . . ?
C13A C14C H14C 122.8 . . ?
C16A C14C H14C 122.8 . . ?
C16A C15A C14A 109.5(3) . . ?
C16A C15A S1C 119.3(3) . . ?
C16A C15A H15A 125.2 . . ?
C14A C15A H15A 125.2 . . ?
S1C C15A H15A 115.5 . . ?
C15A C16A C14C 103.1(5) . . ?
C15A C16A S1A 114.8(2) . . ?
C15A C16A H16A 122.7 . . ?
C14C C16A H16A 133.9 . . ?
S1A C16A H16A 122.5 . . ?
N2B Cu2 N3B 83.95(8) . . ?
N2B Cu2 N1B 88.47(8) . . ?
N3B Cu2 N1B 172.09(8) . . ?
N2B Cu2 O1B 104.70(8) . . ?
N3B Cu2 O1B 90.84(8) . . ?
N1B Cu2 O1B 88.89(8) . . ?
N2B Cu2 Cl1B 151.02(6) . . ?
N3B Cu2 Cl1B 92.13(6) . . ?
N1B Cu2 Cl1B 95.61(6) . . ?
O1B Cu2 Cl1B 104.05(5) . . ?
Cu2 O1B H1W 134.0 . . ?
Cu2 O1B H2W 116.9 . . ?
H1W O1B H2W 108.8 . . ?
C16B S1B C13B 91.74(18) . . ?
C1B N1B C5B 118.3(2) . . ?
C1B N1B Cu2 116.60(17) . . ?
C5B N1B Cu2 125.09(17) . . ?
C10B N2B C8B 116.78(19) . . ?
C10B N2B C7B 118.4(2) . . ?
C8B N2B C7B 88.92(18) . . ?
C10B N2B Cu2 111.04(15) . . ?
C8B N2B Cu2 111.23(16) . . ?
C7B N2B Cu2 108.57(15) . . ?
C11B N3B C12B 112.9(2) . . ?
C11B N3B Cu2 105.94(15) . . ?
C12B N3B Cu2 117.06(15) . . ?
C11B N3B H3B 102.1 . . ?
C12B N3B H3B 109.2 . . ?
Cu2 N3B H3B 108.5 . . ?
N1B C1B C2B 123.5(3) . . ?
N1B C1B H1B 118.3 . . ?
C2B C1B H1B 118.3 . . ?
C3B C2B C1B 118.3(3) . . ?
C3B C2B H2B 120.8 . . ?
C1B C2B H2B 120.8 . . ?
C2B C3B C4B 118.6(3) . . ?
C2B C3B H3D 120.7 . . ?
C4B C3B H3D 120.7 . . ?
C5B C4B C3B 121.0(2) . . ?
C5B C4B H4B 119.5 . . ?
C3B C4B H4B 119.5 . . ?
N1B C5B C4B 120.2(2) . . ?
N1B C5B C6B 117.3(2) . . ?
C4B C5B C6B 122.6(2) . . ?
C5B C6B C9B 114.5(2) . . ?
C5B C6B C8B 111.2(2) . . ?
C9B C6B C8B 116.4(2) . . ?
C5B C6B C7B 111.0(2) . . ?
C9B C6B C7B 115.1(2) . . ?
C8B C6B C7B 85.23(19) . . ?
N2B C7B C6B 89.00(19) . . ?
N2B C7B H7B1 113.8 . . ?
C6B C7B H7B1 113.8 . . ?
N2B C7B H7B2 113.8 . . ?
C6B C7B H7B2 113.8 . . ?
H7B1 C7B H7B2 111.0 . . ?
N2B C8B C6B 89.31(19) . . ?
N2B C8B H8B1 113.8 . . ?
C6B C8B H8B1 113.8 . . ?
N2B C8B H8B2 113.8 . . ?
C6B C8B H8B2 113.8 . . ?
H8B1 C8B H8B2 111.0 . . ?
C6B C9B H9B1 109.5 . . ?
C6B C9B H9B2 109.5 . . ?
H9B1 C9B H9B2 109.5 . . ?
C6B C9B H9B3 109.5 . . ?
H9B1 C9B H9B3 109.5 . . ?
H9B2 C9B H9B3 109.5 . . ?
N2B C10B C11B 108.5(2) . . ?
N2B C10B H10C 110.0 . . ?
C11B C10B H10C 110.0 . . ?
N2B C10B H10D 110.0 . . ?
C11B C10B H10D 110.0 . . ?
H10C C10B H10D 108.4 . . ?
N3B C11B C10B 107.2(2) . . ?
N3B C11B H11C 110.3 . . ?
C10B C11B H11C 110.3 . . ?
N3B C11B H11D 110.3 . . ?
C10B C11B H11D 110.3 . . ?
H11C C11B H11D 108.5 . . ?
N3B C12B C13B 112.9(2) . . ?
N3B C12B H12C 109.0 . . ?
C13B C12B H12C 109.0 . . ?
N3B C12B H12D 109.0 . . ?
C13B C12B H12D 109.0 . . ?
H12C C12B H12D 107.8 . . ?
C14B C13B C12B 128.0(3) . . ?
C14B C13B S1B 110.7(2) . . ?
C12B C13B S1B 121.3(2) . . ?
C15B C14B C13B 112.0(3) . . ?
C15B C14B H14B 124.0 . . ?
C13B C14B H14B 124.0 . . ?
C16B C15B C14B 113.5(3) . . ?
C16B C15B H15B 123.3 . . ?
C14B C15B H15B 123.3 . . ?
C15B C16B S1B 112.1(3) . . ?
C15B C16B H16B 124.0 . . ?
S1B C16B H16B 124.0 . . ?
F3 P1 F5 90.38(10) . . ?
F3 P1 F6 90.90(10) . . ?
F5 P1 F6 178.72(10) . . ?
F3 P1 F4 90.91(9) . . ?
F5 P1 F4 90.10(9) . . ?
F6 P1 F4 89.84(9) . . ?
F3 P1 F2 90.52(9) . . ?
F5 P1 F2 89.95(9) . . ?
F6 P1 F2 90.07(9) . . ?
F4 P1 F2 178.57(10) . . ?
F3 P1 F1 179.65(11) . . ?
F5 P1 F1 89.48(9) . . ?
F6 P1 F1 89.24(10) . . ?
F4 P1 F1 89.41(9) . . ?
F2 P1 F1 89.16(9) . . ?
C1 O1 H1 107.8 . . ?
O1 C1 C2 115.0(4) . . ?
O1 C1 H1C 108.5 . . ?
C2 C1 H1C 108.5 . . ?
O1 C1 H1D 108.5 . . ?
C2 C1 H1D 108.5 . . ?
H1C C1 H1D 107.5 . . ?
C1 C2 H2C 109.5 . . ?
C1 C2 H2D 109.5 . . ?
H2C C2 H2D 109.5 . . ?
C1 C2 H2E 109.5 . . ?
H2C C2 H2E 109.5 . . ?
H2D C2 H2E 109.5 . . ?
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
Cu1 N2A 2.036(2) . ?
Cu1 N3A 2.038(2) . ?
Cu1 N1A 2.074(2) . ?
Cu1 Cl2A 2.2893(7) . ?
Cu1 Cl1A 2.5095(7) . ?
N1A C1A 1.350(3) . ?
N1A C5A 1.357(3) . ?
N2A C10A 1.480(3) . ?
N2A C8A 1.498(3) . ?
N2A C7A 1.501(3) . ?
N3A C11A 1.484(3) . ?
N3A C12A 1.488(3) . ?
N3A H3A 0.9723 . ?
C1A C2A 1.377(4) . ?
C1A H1A 0.9300 . ?
C2A C3A 1.384(4) . ?
C2A H2A 0.9300 . ?
C3A C4A 1.377(4) . ?
C3A H3C 0.9300 . ?
C4A C5A 1.394(4) . ?
C4A H4A 0.9300 . ?
C5A C6A 1.520(4) . ?
C6A C9A 1.518(3) . ?
C6A C8A 1.547(3) . ?
C6A C7A 1.558(4) . ?
C7A H7A1 0.9700 . ?
C7A H7A2 0.9700 . ?
C8A H8A1 0.9700 . ?
C8A H8A2 0.9700 . ?
C9A H9A1 0.9600 . ?
C9A H9A2 0.9600 . ?
C9A H9A3 0.9600 . ?
C10A C11A 1.504(3) . ?
C10A H10A 0.9700 . ?
C10A H10B 0.9700 . ?
C11A H11A 0.9700 . ?
C11A H11B 0.9700 . ?
C12A C13A 1.501(4) . ?
C12A H12A 0.9700 . ?
C12A H12B 0.9700 . ?
C13A C14A 1.405(6) . ?
C13A C14C 1.446(9) . ?
C13A S1C 1.612(5) . ?
C13A S1A 1.700(3) . ?
S1A C16A 1.651(4) . ?
C14A C15A 1.413(6) . ?
C14A H14A 0.9300 . ?
S1C C15A 1.544(5) . ?
C14C C16A 1.461(9) . ?
C14C H14C 0.9300 . ?
C15A C16A 1.341(3) . ?
C15A H15A 0.9300 . ?
C16A H16A 0.9300 . ?
Cu2 N2B 2.013(2) . ?
Cu2 N3B 2.033(2) . ?
Cu2 N1B 2.068(2) . ?
Cu2 O1B 2.2293(18) . ?
Cu2 Cl1B 2.2749(7) . ?
O1B H1W 0.9120 . ?
O1B H2W 0.9771 . ?
S1B C16B 1.708(4) . ?
S1B C13B 1.712(3) . ?
N1B C1B 1.347(3) . ?
N1B C5B 1.363(3) . ?
N2B C10B 1.477(3) . ?
N2B C8B 1.505(3) . ?
N2B C7B 1.506(3) . ?
N3B C11B 1.491(3) . ?
N3B C12B 1.491(3) . ?
N3B H3B 0.9398 . ?
C1B C2B 1.388(4) . ?
C1B H1B 0.9300 . ?
C2B C3B 1.377(4) . ?
C2B H2B 0.9300 . ?
C3B C4B 1.387(4) . ?
C3B H3D 0.9300 . ?
C4B C5B 1.386(4) . ?
C4B H4B 0.9300 . ?
C5B C6B 1.518(4) . ?
C6B C9B 1.522(3) . ?
C6B C8B 1.554(4) . ?
C6B C7B 1.561(4) . ?
C7B H7B1 0.9700 . ?
C7B H7B2 0.9700 . ?
C8B H8B1 0.9700 . ?
C8B H8B2 0.9700 . ?
C9B H9B1 0.9600 . ?
C9B H9B2 0.9600 . ?
C9B H9B3 0.9600 . ?
C10B C11B 1.512(4) . ?
C10B H10C 0.9700 . ?
C10B H10D 0.9700 . ?
C11B H11C 0.9700 . ?
C11B H11D 0.9700 . ?
C12B C13B 1.503(4) . ?
C12B H12C 0.9700 . ?
C12B H12D 0.9700 . ?
C13B C14B 1.401(4) . ?
C14B C15B 1.390(4) . ?
C14B H14B 0.9300 . ?
C15B C16B 1.352(5) . ?
C15B H15B 0.9300 . ?
C16B H16B 0.9300 . ?
P1 F3 1.5901(18) . ?
P1 F5 1.5957(16) . ?
P1 F6 1.5977(17) . ?
P1 F4 1.6029(16) . ?
P1 F2 1.6038(16) . ?
P1 F1 1.6202(17) . ?
O1 C1 1.415(4) . ?
O1 H1 0.9832 . ?
C1 C2 1.442(5) . ?
C1 H1C 0.9700 . ?
C1 H1D 0.9700 . ?
C2 H2C 0.9600 . ?
C2 H2D 0.9600 . ?
C2 H2E 0.9600 . ?
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
O1 H1 Cl1A 0.98 2.43 3.144(3) 129.5 .
O1B H1W F1 0.91 1.94 2.835(2) 168.5 .
O1B H2W Cl1A 0.98 2.14 3.0881(18) 164.0 .
