#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:47:56 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179864 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/60/7016011.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_7016011
loop_
_publ_author_name
'Gan, Xin'
'Chi, Shao-Ming'
'Mu, Wei-Hua'
'Yao, Jia-Can'
'Quan, Li'
'Li, Cong'
'Bian, Zhao-Yong'
'Chen, Yong'
'Fu, Wen-Fu'
_publ_section_title
;
 Cu(i) and Pb(ii) complexes containing new tris(7-naphthyridyl)methane
 derivatives: Synthesis, structures, spectroscopy and geometric
 conversion.
;
_journal_issue                   28
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7365
_journal_page_last               7374
_journal_paper_doi               10.1039/c0dt01747g
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C46.23 H36.43 B Cl3.52 Cu F4 N6 O0.33 P'
_chemical_formula_weight         987.45
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 100.210(17)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.956(15)
_cell_length_b                   19.102(19)
_cell_length_c                   16.461(17)
_cell_measurement_reflns_used    15076
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      3.0
_cell_volume                     4628(8)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      93(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  Saturn724+
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0607
_diffrn_reflns_av_sigmaI/netI    0.0683
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            28217
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    0.767
_exptl_absorpt_correction_T_max  0.8826
_exptl_absorpt_correction_T_min  0.8026
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2013
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.823
_refine_diff_density_min         -0.615
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     660
_refine_ls_number_reflns         8076
_refine_ls_number_restraints     54
_refine_ls_restrained_S_all      1.129
_refine_ls_R_factor_all          0.0965
_refine_ls_R_factor_gt           0.0789
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1216P)²+3.2001P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2138
_refine_ls_wR_factor_ref         0.2331
_reflns_number_gt                6668
_reflns_number_total             8076
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt01747g.txt
_cod_data_source_block           complex-2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' tag value 'Monoclinici' was replaced with
'monoclinic' value as specified in the replacement file
'/home/robertas/cod-tools/perl-scripts/inputs/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7016011
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.64395(4) 0.23147(3) 0.71505(4) 0.0306(2) Uani 1 1 d . . .
P1 P 0.76079(8) 0.29542(6) 0.69792(8) 0.0314(3) Uani 1 1 d . . .
F1 F 0.4431(2) 0.96351(18) 0.7593(2) 0.0622(10) Uani 1 1 d . . .
F2 F 0.4592(3) 0.9262(2) 0.8908(2) 0.0777(12) Uani 1 1 d . . .
F3 F 0.3456(2) 0.88197(19) 0.7932(2) 0.0668(10) Uani 1 1 d . . .
F4 F 0.3405(3) 0.9916(2) 0.8417(3) 0.0967(16) Uani 1 1 d . . .
N1 N 0.6344(3) 0.16723(19) 0.8154(2) 0.0322(9) Uani 1 1 d . A .
N2 N 0.7798(3) 0.1958(2) 0.8826(3) 0.0350(9) Uani 1 1 d . A .
N3 N 0.5769(3) 0.15384(19) 0.6374(2) 0.0329(9) Uani 1 1 d . A .
N4 N 0.6793(3) 0.1632(2) 0.5486(3) 0.0397(10) Uani 1 1 d . A .
N5 N 0.5125(3) 0.27122(19) 0.7213(3) 0.0327(9) Uani 1 1 d . A .
N6 N 0.5486(3) 0.3835(2) 0.6838(3) 0.0385(10) Uani 1 1 d . A .
B1 B 0.3950(4) 0.9411(4) 0.8195(5) 0.0516(17) Uani 1 1 d . . .
C1 C 0.4803(14) 0.1434(6) 0.7424(15) 0.028(3) Uani 0.671(11) 1 d PU A 1
H1 H 0.4271 0.1144 0.7509 0.033 Uiso 0.671(11) 1 calc PR A 1
C1' C 0.475(3) 0.1607(16) 0.742(3) 0.028(3) Uani 0.329(11) 1 d P A 2
O1 O 0.3932(6) 0.1119(5) 0.7519(6) 0.031(3) Uani 0.329(11) 1 d P A 2
H1O H 0.4084 0.0699 0.7477 0.037 Uiso 0.329(11) 1 calc PR A 2
C2 C 0.5565(3) 0.1316(2) 0.8129(3) 0.0335(11) Uani 1 1 d . . .
C3 C 0.5444(3) 0.0819(2) 0.8733(3) 0.0376(12) Uani 1 1 d . A .
H3 H 0.4873 0.0593 0.8704 0.045 Uiso 1 1 calc R . .
C4 C 0.6138(4) 0.0663(3) 0.9357(3) 0.0431(13) Uani 1 1 d . . .
H4 H 0.6069 0.0314 0.9751 0.052 Uiso 1 1 calc R A .
C5 C 0.6966(4) 0.1031(2) 0.9408(3) 0.0379(12) Uani 1 1 d . A .
C6 C 0.7044(3) 0.1545(2) 0.8800(3) 0.0315(10) Uani 1 1 d . . .
C7 C 0.7728(4) 0.0932(3) 1.0044(3) 0.0432(13) Uani 1 1 d . . .
H7 H 0.7711 0.0588 1.0458 0.052 Uiso 1 1 calc R A .
C8 C 0.8485(4) 0.1332(3) 1.0058(3) 0.0418(12) Uani 1 1 d . A .
H8 H 0.9007 0.1266 1.0472 0.050 Uiso 1 1 calc R . .
C9 C 0.8472(3) 0.1849(2) 0.9437(3) 0.0384(12) Uani 1 1 d D . .
C11 C 0.5001(3) 0.1295(2) 0.6566(3) 0.0359(11) Uani 1 1 d . . .
C12 C 0.4352(4) 0.0920(3) 0.5999(4) 0.0453(13) Uani 1 1 d . A .
H12 H 0.3808 0.0753 0.6154 0.054 Uiso 1 1 calc R . .
C13 C 0.4530(4) 0.0803(3) 0.5219(4) 0.0456(13) Uani 1 1 d . . .
H13 H 0.4098 0.0564 0.4822 0.055 Uiso 1 1 calc R A .
C14 C 0.5357(4) 0.1038(2) 0.5007(3) 0.0394(12) Uani 1 1 d . A .
C15 C 0.5964(3) 0.1397(2) 0.5615(3) 0.0327(11) Uani 1 1 d . . .
C16 C 0.5612(4) 0.0938(3) 0.4225(3) 0.0465(14) Uani 1 1 d . . .
H16 H 0.5213 0.0707 0.3795 0.056 Uiso 1 1 calc R A .
C17 C 0.6431(4) 0.1175(3) 0.4099(3) 0.0502(14) Uani 1 1 d . A .
H17 H 0.6614 0.1110 0.3580 0.060 Uiso 1 1 calc R . .
C18 C 0.7016(3) 0.1524(2) 0.4756(3) 0.0429(13) Uani 1 1 d D . .
C20 C 0.4523(3) 0.2260(2) 0.7424(3) 0.0339(11) Uani 1 1 d . . .
C21 C 0.3668(4) 0.2459(3) 0.7600(3) 0.0416(12) Uani 1 1 d . A .
H21 H 0.3269 0.2118 0.7756 0.050 Uiso 1 1 calc R . .
C22 C 0.3426(3) 0.3145(3) 0.7543(3) 0.0421(13) Uani 1 1 d . . .
H22 H 0.2859 0.3290 0.7670 0.050 Uiso 1 1 calc R A .
C23 C 0.4024(3) 0.3642(3) 0.7293(3) 0.0386(12) Uani 1 1 d . A .
C24 C 0.4875(3) 0.3404(2) 0.7131(3) 0.0330(11) Uani 1 1 d . . .
C25 C 0.3811(3) 0.4368(3) 0.7159(3) 0.0445(13) Uani 1 1 d . . .
H25 H 0.3254 0.4553 0.7268 0.053 Uiso 1 1 calc R A .
C26 C 0.4418(4) 0.4788(3) 0.6873(3) 0.0431(13) Uani 1 1 d . A .
H26 H 0.4287 0.5271 0.6777 0.052 Uiso 1 1 calc R . .
C27 C 0.5261(3) 0.4502(2) 0.6715(3) 0.0409(12) Uani 1 1 d D . .
C29 C 0.7589(3) 0.3314(2) 0.5944(3) 0.0364(11) Uani 1 1 d . . .
C30 C 0.6749(4) 0.3352(3) 0.5413(3) 0.0379(12) Uani 1 1 d . . .
H30 H 0.6215 0.3199 0.5598 0.045 Uiso 1 1 calc R . .
C31 C 0.6689(4) 0.3614(3) 0.4614(3) 0.0443(13) Uani 1 1 d . . .
H31 H 0.6116 0.3634 0.4258 0.053 Uiso 1 1 calc R . .
C32 C 0.7468(4) 0.3845(3) 0.4333(3) 0.0464(13) Uani 1 1 d . . .
H32 H 0.7423 0.4028 0.3790 0.056 Uiso 1 1 calc R . .
C33 C 0.8302(4) 0.3808(3) 0.4847(3) 0.0442(13) Uani 1 1 d . . .
H33 H 0.8834 0.3959 0.4658 0.053 Uiso 1 1 calc R . .
C34 C 0.8362(4) 0.3544(3) 0.5651(3) 0.0404(12) Uani 1 1 d . . .
H34 H 0.8938 0.3522 0.6003 0.048 Uiso 1 1 calc R . .
C35 C 0.8724(3) 0.2514(3) 0.7180(3) 0.0359(11) Uani 1 1 d . . .
C36 C 0.8723(3) 0.1789(3) 0.7030(3) 0.0380(12) Uani 1 1 d . . .
H36 H 0.8162 0.1554 0.6853 0.046 Uiso 1 1 calc R . .
C37 C 0.9524(4) 0.1413(3) 0.7136(3) 0.0454(13) Uani 1 1 d . . .
H37 H 0.9513 0.0924 0.7025 0.055 Uiso 1 1 calc R . .
C38 C 1.0359(4) 0.1755(3) 0.7408(3) 0.0437(13) Uani 1 1 d . . .
H38 H 1.0912 0.1499 0.7484 0.052 Uiso 1 1 calc R . .
C39 C 1.0364(4) 0.2464(3) 0.7564(3) 0.0423(13) Uani 1 1 d . . .
H39 H 1.0924 0.2697 0.7747 0.051 Uiso 1 1 calc R . .
C40 C 0.9547(3) 0.2846(3) 0.7454(3) 0.0388(12) Uani 1 1 d . . .
H40 H 0.9559 0.3333 0.7568 0.047 Uiso 1 1 calc R . .
C41 C 0.7724(3) 0.3734(2) 0.7652(3) 0.0343(11) Uani 1 1 d . . .
C42 C 0.8130(3) 0.4361(3) 0.7462(3) 0.0418(12) Uani 1 1 d . . .
H42 H 0.8432 0.4388 0.7001 0.050 Uiso 1 1 calc R . .
C43 C 0.8083(4) 0.4946(3) 0.7966(3) 0.0455(13) Uani 1 1 d . . .
H43 H 0.8360 0.5372 0.7845 0.055 Uiso 1 1 calc R . .
C44 C 0.7644(4) 0.4919(3) 0.8634(4) 0.0454(13) Uani 1 1 d . . .
H44 H 0.7605 0.5326 0.8957 0.054 Uiso 1 1 calc R . .
C45 C 0.7260(4) 0.4296(3) 0.8832(3) 0.0439(13) Uani 1 1 d . . .
H45 H 0.6963 0.4271 0.9296 0.053 Uiso 1 1 calc R . .
C46 C 0.7313(3) 0.3707(3) 0.8343(3) 0.0388(12) Uani 1 1 d . . .
H46 H 0.7063 0.3277 0.8487 0.047 Uiso 1 1 calc R . .
C19 C 0.7875(10) 0.1791(13) 0.4545(17) 0.041(4) Uani 0.708(9) 1 d PD A 1
H19A H 0.7765 0.2243 0.4263 0.049 Uiso 0.708(9) 1 calc PR A 1
H19B H 0.8105 0.1456 0.4180 0.049 Uiso 0.708(9) 1 calc PR A 1
H19C H 0.8325 0.1849 0.5051 0.049 Uiso 0.708(9) 1 calc PR A 1
C28 C 0.5944(13) 0.4948(11) 0.6417(15) 0.045(4) Uani 0.741(9) 1 d PD A 1
H28A H 0.6156 0.5309 0.6829 0.054 Uiso 0.741(9) 1 calc PR A 1
H28B H 0.5669 0.5171 0.5896 0.054 Uiso 0.741(9) 1 calc PR A 1
H28C H 0.6460 0.4659 0.6328 0.054 Uiso 0.741(9) 1 calc PR A 1
Cl1 Cl 0.9436(6) 0.2366(6) 0.9491(9) 0.049(2) Uani 0.472(9) 1 d PD A 1
Cl1' Cl 0.8080(8) 0.1832(11) 0.4640(11) 0.057(4) Uani 0.292(9) 1 d PD A 2
Cl1" Cl 0.5976(10) 0.5030(10) 0.6255(12) 0.056(4) Uani 0.259(9) 1 d PD A 2
C10 C 0.9254(17) 0.2330(17) 0.948(3) 0.033(5) Uani 0.528(9) 1 d PD A 2
H10A H 0.9684 0.2138 0.9151 0.040 Uiso 0.528(9) 1 calc PR A 2
H10B H 0.9557 0.2383 1.0053 0.040 Uiso 0.528(9) 1 calc PR A 2
H10C H 0.9039 0.2788 0.9256 0.040 Uiso 0.528(9) 1 calc PR A 2
C47 C 0.0794(6) 0.2518(5) 0.5483(5) 0.091(3) Uani 1 1 d . . .
H47A H 0.0434 0.2320 0.5878 0.109 Uiso 1 1 calc R . .
H47B H 0.0784 0.3034 0.5534 0.109 Uiso 1 1 calc R . .
Cl2 Cl 0.19168(16) 0.22210(14) 0.57380(15) 0.1018(8) Uani 1 1 d . . .
Cl3 Cl 0.02997(13) 0.22803(10) 0.44875(12) 0.0764(6) Uani 1 1 d . . .
Cl4 Cl 0.0959(9) 1.0268(8) 0.5776(7) 0.083(4) Uani 0.15 1 d PDU B -1
Cl5 Cl -0.0596(10) 0.9899(10) 0.4605(10) 0.102(5) Uani 0.15 1 d PDU B -1
C48 C 0.0519(14) 0.9734(18) 0.498(2) 0.066(12) Uani 0.15 1 d PDU B -1
H48A H 0.0870 0.9795 0.4524 0.079 Uiso 0.15 1 calc PR B -1
H48B H 0.0586 0.9241 0.5161 0.079 Uiso 0.15 1 calc PR B -1
Cl7 Cl 0.0032(17) 0.988(2) 0.546(2) 0.172(15) Uani 0.10 1 d PDU C -2
C49 C 0.115(2) 0.979(3) 0.536(3) 0.064(17) Uani 0.10 1 d PDU C -2
H49A H 0.1231 0.9970 0.4818 0.077 Uiso 0.10 1 calc PR C -2
H49B H 0.1314 0.9288 0.5393 0.077 Uiso 0.10 1 calc PR C -2
Cl6 Cl 0.1839(13) 1.0238(11) 0.6127(12) 0.084(5) Uani 0.10 1 d PDU C -2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'
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
N1 Cu1 N3 88.52(17) . . ?
N1 Cu1 N5 88.76(16) . . ?
N3 Cu1 N5 86.30(16) . . ?
N1 Cu1 P1 126.79(12) . . ?
N3 Cu1 P1 128.54(13) . . ?
N5 Cu1 P1 124.90(13) . . ?
C29 P1 C35 101.6(2) . . ?
C29 P1 C41 103.8(2) . . ?
C35 P1 C41 105.9(2) . . ?
C29 P1 Cu1 116.61(17) . . ?
C35 P1 Cu1 116.09(18) . . ?
C41 P1 Cu1 111.44(17) . . ?
C2 N1 C6 118.0(4) . . ?
C2 N1 Cu1 117.1(3) . . ?
C6 N1 Cu1 124.6(3) . . ?
C9 N2 C6 116.7(4) . . ?
C11 N3 C15 119.0(4) . . ?
C11 N3 Cu1 116.3(3) . . ?
C15 N3 Cu1 123.0(3) . . ?
C18 N4 C15 118.2(4) . . ?
C20 N5 C24 117.5(4) . . ?
C20 N5 Cu1 116.9(3) . . ?
C24 N5 Cu1 125.3(3) . . ?
C27 N6 C24 117.5(4) . . ?
F4 B1 F3 110.7(5) . . ?
F4 B1 F1 112.7(6) . . ?
F3 B1 F1 110.2(5) . . ?
F4 B1 F2 105.9(5) . . ?
F3 B1 F2 110.2(6) . . ?
F1 B1 F2 107.1(5) . . ?
C2 C1 C11 116.7(13) . . ?
C2 C1 C20 107.9(11) . . ?
C11 C1 C20 105.1(11) . . ?
C2 C1 H1 108.9 . . ?
C11 C1 H1 108.9 . . ?
C20 C1 H1 108.9 . . ?
C20 C1' O1 112(3) . . ?
C20 C1' C11 117(3) . . ?
O1 C1' C11 100(2) . . ?
C20 C1' C2 119(3) . . ?
O1 C1' C2 103(2) . . ?
C11 C1' C2 103(2) . . ?
C1' O1 H1O 109.5 . . ?
N1 C2 C3 122.7(4) . . ?
N1 C2 C1 119.0(8) . . ?
C3 C2 C1 118.3(8) . . ?
N1 C2 C1' 112.7(16) . . ?
C3 C2 C1' 124.0(17) . . ?
C1 C2 C1' 11.5(17) . . ?
C4 C3 C2 120.3(5) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C3 C4 C5 118.7(5) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 H4 120.6 . . ?
C4 C5 C7 124.0(5) . . ?
C4 C5 C6 118.7(5) . . ?
C7 C5 C6 117.2(5) . . ?
N2 C6 N1 115.5(4) . . ?
N2 C6 C5 123.0(4) . . ?
N1 C6 C5 121.5(4) . . ?
C8 C7 C5 119.7(5) . . ?
C8 C7 H7 120.2 . . ?
C5 C7 H7 120.2 . . ?
C7 C8 C9 118.2(5) . . ?
C7 C8 H8 120.9 . . ?
C9 C8 H8 120.9 . . ?
N2 C9 C8 125.1(4) . . ?
N2 C9 C10 115.5(16) . . ?
C8 C9 C10 119.4(16) . . ?
N2 C9 Cl1 117.9(6) . . ?
C8 C9 Cl1 117.0(6) . . ?
C10 C9 Cl1 4(2) . . ?
N3 C11 C12 122.7(5) . . ?
N3 C11 C1 118.7(9) . . ?
C12 C11 C1 118.6(9) . . ?
N3 C11 C1' 114.9(16) . . ?
C12 C11 C1' 121.1(17) . . ?
C1 C11 C1' 11.6(16) . . ?
C13 C12 C11 118.3(5) . . ?
C13 C12 H12 120.8 . . ?
C11 C12 H12 120.8 . . ?
C12 C13 C14 120.0(5) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C15 C14 C13 117.5(5) . . ?
C15 C14 C16 118.0(5) . . ?
C13 C14 C16 124.6(5) . . ?
N3 C15 N4 115.1(4) . . ?
N3 C15 C14 122.4(5) . . ?
N4 C15 C14 122.5(5) . . ?
C17 C16 C14 119.3(5) . . ?
C17 C16 H16 120.3 . . ?
C14 C16 H16 120.3 . . ?
C16 C17 C18 119.2(5) . . ?
C16 C17 H17 120.4 . . ?
C18 C17 H17 120.4 . . ?
N4 C18 C17 122.9(5) . . ?
N4 C18 C19 122.1(11) . . ?
C17 C18 C19 115.0(11) . . ?
N4 C18 Cl1' 115.6(7) . . ?
C17 C18 Cl1' 121.5(8) . . ?
C19 C18 Cl1' 7.2(17) . . ?
C1' C20 N5 116(2) . . ?
C1' C20 C21 120(2) . . ?
N5 C20 C21 123.7(5) . . ?
C1' C20 C1 0(3) . . ?
N5 C20 C1 116.1(9) . . ?
C21 C20 C1 120.2(9) . . ?
C22 C21 C20 119.1(5) . . ?
C22 C21 H21 120.5 . . ?
C20 C21 H21 120.5 . . ?
C21 C22 C23 119.5(5) . . ?
C21 C22 H22 120.2 . . ?
C23 C22 H22 120.2 . . ?
C22 C23 C24 118.2(5) . . ?
C22 C23 C25 124.1(5) . . ?
C24 C23 C25 117.7(5) . . ?
N5 C24 N6 115.0(4) . . ?
N5 C24 C23 121.9(4) . . ?
N6 C24 C23 123.0(4) . . ?
C26 C25 C23 118.8(5) . . ?
C26 C25 H25 120.6 . . ?
C23 C25 H25 120.6 . . ?
C25 C26 C27 119.9(5) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
N6 C27 C26 123.1(4) . . ?
N6 C27 C28 115.6(10) . . ?
C26 C27 C28 121.2(11) . . ?
N6 C27 Cl1" 117.7(9) . . ?
C26 C27 Cl1" 118.9(8) . . ?
C28 C27 Cl1" 6.7(16) . . ?
C34 C29 C30 118.3(5) . . ?
C34 C29 P1 124.1(4) . . ?
C30 C29 P1 117.6(4) . . ?
C31 C30 C29 120.5(5) . . ?
C31 C30 H30 119.7 . . ?
C29 C30 H30 119.7 . . ?
C30 C31 C32 120.5(5) . . ?
C30 C31 H31 119.8 . . ?
C32 C31 H31 119.8 . . ?
C33 C32 C31 119.7(5) . . ?
C33 C32 H32 120.1 . . ?
C31 C32 H32 120.1 . . ?
C32 C33 C34 119.8(5) . . ?
C32 C33 H33 120.1 . . ?
C34 C33 H33 120.1 . . ?
C29 C34 C33 121.2(5) . . ?
C29 C34 H34 119.4 . . ?
C33 C34 H34 119.4 . . ?
C40 C35 C36 118.7(5) . . ?
C40 C35 P1 125.0(4) . . ?
C36 C35 P1 116.4(4) . . ?
C37 C36 C35 121.1(5) . . ?
C37 C36 H36 119.5 . . ?
C35 C36 H36 119.5 . . ?
C36 C37 C38 119.9(5) . . ?
C36 C37 H37 120.0 . . ?
C38 C37 H37 120.0 . . ?
C39 C38 C37 119.3(5) . . ?
C39 C38 H38 120.3 . . ?
C37 C38 H38 120.3 . . ?
C38 C39 C40 120.6(5) . . ?
C38 C39 H39 119.7 . . ?
C40 C39 H39 119.7 . . ?
C35 C40 C39 120.4(5) . . ?
C35 C40 H40 119.8 . . ?
C39 C40 H40 119.8 . . ?
C46 C41 C42 119.2(5) . . ?
C46 C41 P1 116.9(4) . . ?
C42 C41 P1 123.6(4) . . ?
C41 C42 C43 118.7(5) . . ?
C41 C42 H42 120.7 . . ?
C43 C42 H42 120.7 . . ?
C44 C43 C42 121.5(5) . . ?
C44 C43 H43 119.2 . . ?
C42 C43 H43 119.2 . . ?
C43 C44 C45 119.9(5) . . ?
C43 C44 H44 120.1 . . ?
C45 C44 H44 120.1 . . ?
C44 C45 C46 119.2(5) . . ?
C44 C45 H45 120.4 . . ?
C46 C45 H45 120.4 . . ?
C41 C46 C45 121.5(5) . . ?
C41 C46 H46 119.2 . . ?
C45 C46 H46 119.2 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Cl3 C47 Cl2 111.8(5) . . ?
Cl3 C47 H47A 109.3 . . ?
Cl2 C47 H47A 109.3 . . ?
Cl3 C47 H47B 109.3 . . ?
Cl2 C47 H47B 109.3 . . ?
H47A C47 H47B 107.9 . . ?
Cl5 C48 Cl4 112.7(9) . . ?
Cl5 C48 H48A 109.1 . . ?
Cl4 C48 H48A 109.1 . . ?
Cl5 C48 H48B 109.1 . . ?
Cl4 C48 H48B 109.1 . . ?
H48A C48 H48B 107.8 . . ?
Cl7 C49 Cl6 110.9(9) . . ?
Cl7 C49 H49A 109.5 . . ?
Cl6 C49 H49A 109.5 . . ?
Cl7 C49 H49B 109.5 . . ?
Cl6 C49 H49B 109.5 . . ?
H49A C49 H49B 108.1 . . ?
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 N1 2.083(4) . ?
Cu1 N3 2.094(4) . ?
Cu1 N5 2.126(4) . ?
Cu1 P1 2.191(2) . ?
P1 C29 1.833(5) . ?
P1 C35 1.845(5) . ?
P1 C41 1.846(5) . ?
F1 B1 1.391(8) . ?
F2 B1 1.407(8) . ?
F3 B1 1.378(7) . ?
F4 B1 1.354(8) . ?
N1 C2 1.343(6) . ?
N1 C6 1.375(6) . ?
N2 C9 1.309(6) . ?
N2 C6 1.372(6) . ?
N3 C11 1.328(6) . ?
N3 C15 1.359(6) . ?
N4 C18 1.318(6) . ?
N4 C15 1.370(7) . ?
N5 C20 1.338(6) . ?
N5 C24 1.373(6) . ?
N6 C27 1.323(6) . ?
N6 C24 1.380(6) . ?
C1 C2 1.49(2) . ?
C1 C11 1.52(2) . ?
C1 C20 1.632(12) . ?
C1 H1 1.0000 . ?
C1' C20 1.29(3) . ?
C1' O1 1.56(5) . ?
C1' C11 1.63(5) . ?
C1' C2 1.63(5) . ?
O1 H1O 0.8400 . ?
C2 C3 1.409(7) . ?
C3 C4 1.358(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.413(7) . ?
C4 H4 0.9500 . ?
C5 C7 1.416(7) . ?
C5 C6 1.420(7) . ?
C7 C8 1.362(7) . ?
C7 H7 0.9500 . ?
C8 C9 1.419(7) . ?
C8 H8 0.9500 . ?
C9 C10 1.480(3) . ?
C9 Cl1 1.737(3) . ?
C11 C12 1.417(7) . ?
C12 C13 1.375(8) . ?
C12 H12 0.9500 . ?
C13 C14 1.417(8) . ?
C13 H13 0.9500 . ?
C14 C15 1.404(7) . ?
C14 C16 1.418(8) . ?
C16 C17 1.357(8) . ?
C16 H16 0.9500 . ?
C17 C18 1.430(8) . ?
C17 H17 0.9500 . ?
C18 C19 1.481(3) . ?
C18 Cl1' 1.740(3) . ?
C20 C21 1.412(7) . ?
C21 C22 1.359(7) . ?
C21 H21 0.9500 . ?
C22 C23 1.415(7) . ?
C22 H22 0.9500 . ?
C23 C24 1.421(7) . ?
C23 C25 1.432(7) . ?
C25 C26 1.357(8) . ?
C25 H25 0.9500 . ?
C26 C27 1.440(7) . ?
C26 H26 0.9500 . ?
C27 C28 1.480(3) . ?
C27 Cl1" 1.739(3) . ?
C29 C34 1.399(7) . ?
C29 C30 1.400(7) . ?
C30 C31 1.395(7) . ?
C30 H30 0.9500 . ?
C31 C32 1.399(8) . ?
C31 H31 0.9500 . ?
C32 C33 1.379(8) . ?
C32 H32 0.9500 . ?
C33 C34 1.404(7) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C40 1.386(7) . ?
C35 C36 1.407(7) . ?
C36 C37 1.382(7) . ?
C36 H36 0.9500 . ?
C37 C38 1.410(8) . ?
C37 H37 0.9500 . ?
C38 C39 1.379(8) . ?
C38 H38 0.9500 . ?
C39 C40 1.407(7) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 C46 1.387(7) . ?
C41 C42 1.402(7) . ?
C42 C43 1.402(7) . ?
C42 H42 0.9500 . ?
C43 C44 1.377(8) . ?
C43 H43 0.9500 . ?
C44 C45 1.385(7) . ?
C44 H44 0.9500 . ?
C45 C46 1.395(7) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C47 Cl3 1.735(8) . ?
C47 Cl2 1.751(9) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
Cl4 C48 1.705(10) . ?
Cl5 C48 1.700(10) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
Cl7 C49 1.709(11) . ?
C49 Cl6 1.711(10) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
