#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:10:54 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179234 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/54/4315489.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_4315489
loop_
_publ_author_name
'Wen-Fu Fu'
'Lin-Fang Jia'
'Wei-Hua Mu'
'Xin Gan'
'Jia-Bing Zhang'
'Ping-Hua Liu'
'Qian-Yong Cao'
'Gui-Ju Zhang'
'Li Quan'
'Xiao-Jun Lv'
'Quan-Qing Xu'
_publ_section_title
;
 Synthesis, Characterization, Photoinduced Isomerization, and
 Spectroscopic Properties of Vinyl-1,8-naphthyridine Derivatives and Their
 Copper(I) Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4524
_journal_page_last               4533
_journal_paper_doi               10.1021/ic100094y
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C46 H64 B2 Cl2 Cu2 F8 N5 O2 P2'
_chemical_formula_weight         1152.56
_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                98.253(6)
_cell_angle_beta                 106.798(6)
_cell_angle_gamma                100.550(6)
_cell_formula_units_Z            2
_cell_length_a                   12.433(4)
_cell_length_b                   13.295(4)
_cell_length_c                   19.041(6)
_cell_measurement_reflns_used    830
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.36
_cell_measurement_theta_min      2.39
_cell_volume                     2896.9(16)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0345
_diffrn_reflns_av_sigmaI/netI    0.0900
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            14998
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.14
_exptl_absorpt_coefficient_mu    0.945
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.841000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1190
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.901
_refine_diff_density_min         -0.383
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     781
_refine_ls_number_reflns         10132
_refine_ls_number_restraints     375
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.1364
_refine_ls_R_factor_gt           0.0691
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1347P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1939
_refine_ls_wR_factor_ref         0.2382
_reflns_number_gt                5507
_reflns_number_total             10132
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic100094y_si_001_7.cif
_cod_data_source_block           030830f
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN'
changed to 'multi-scan' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'NONE' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        2896.9(17)
_cod_database_code               4315489
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 0.71121(8) 0.75410(6) 0.31351(5) 0.0527(3) Uani 1 1 d . . .
Cu2 Cu 0.90811(7) 0.45896(7) 0.26300(5) 0.0537(3) Uani 1 1 d . . .
P1 P 0.70032(16) 0.65382(13) 0.20883(9) 0.0450(4) Uani 1 1 d . A .
P2 P 0.73728(14) 0.45038(12) 0.27207(9) 0.0386(4) Uani 1 1 d . A .
N1 N 0.5947(6) 0.9200(5) 0.3911(4) 0.0610(16) Uani 1 1 d . . .
H1 H 0.5749 0.9774 0.4022 0.073 Uiso 1 1 calc R . .
N2 N 0.7603(5) 0.8516(4) 0.4127(3) 0.0465(13) Uani 1 1 d . . .
N3 N 0.9236(5) 0.7886(4) 0.4309(3) 0.0462(13) Uani 1 1 d . . .
N4 N 1.0731(5) 0.5256(4) 0.2830(3) 0.0500(14) Uani 1 1 d . A .
O1 O 0.5372(5) 0.7672(5) 0.3061(4) 0.091(2) Uani 1 1 d . . .
C1 C 0.7011(6) 0.9126(5) 0.4378(4) 0.0497(17) Uani 1 1 d . . .
C2 C 0.7411(8) 0.9757(6) 0.5106(5) 0.069(2) Uani 1 1 d . . .
H2 H 0.6978 1.0201 0.5249 0.083 Uiso 1 1 calc R . .
C3 C 0.8421(7) 0.9716(6) 0.5594(4) 0.064(2) Uani 1 1 d . . .
H3 H 0.8669 1.0103 0.6082 0.077 Uiso 1 1 calc R . .
C4 C 0.9113(7) 0.9078(5) 0.5361(4) 0.0520(17) Uani 1 1 d . . .
C5 C 0.8660(6) 0.8501(5) 0.4615(4) 0.0448(15) Uani 1 1 d . . .
C6 C 1.0199(7) 0.9011(6) 0.5820(4) 0.0572(19) Uani 1 1 d . . .
C7 C 1.0757(7) 0.8388(6) 0.5504(4) 0.0589(19) Uani 1 1 d . . .
H7 H 1.1477 0.8318 0.5786 0.071 Uiso 1 1 calc R . .
C8 C 1.0256(6) 0.7845(5) 0.4751(4) 0.0494(16) Uani 1 1 d . . .
C9 C 1.0956(6) 0.7206(5) 0.4434(4) 0.0530(17) Uani 1 1 d . . .
H9 H 1.1710 0.7253 0.4731 0.064 Uiso 1 1 calc R . .
C10 C 1.0570(6) 0.6582(5) 0.3762(4) 0.0462(15) Uani 1 1 d . A .
H10 H 0.9789 0.6460 0.3491 0.055 Uiso 1 1 calc R . .
C11 C 1.1284(6) 0.6077(5) 0.3421(4) 0.0453(15) Uani 1 1 d . . .
C12 C 1.2467(6) 0.6466(6) 0.3658(4) 0.0606(19) Uani 1 1 d . A .
H12 H 1.2820 0.7026 0.4065 0.073 Uiso 1 1 calc R . .
C13 C 1.3123(7) 0.6022(6) 0.3287(5) 0.066(2) Uani 1 1 d . . .
H13 H 1.3923 0.6263 0.3447 0.079 Uiso 1 1 calc R A .
C14 C 1.2573(7) 0.5221(7) 0.2682(5) 0.068(2) Uani 1 1 d . A .
H14 H 1.2998 0.4926 0.2415 0.081 Uiso 1 1 calc R . .
C15 C 1.1391(6) 0.4845(6) 0.2463(4) 0.0569(18) Uani 1 1 d . . .
C16 C 0.5183(7) 0.8501(7) 0.3309(5) 0.070(2) Uani 1 1 d . . .
C17 C 0.4032(8) 0.8756(8) 0.2990(6) 0.096(3) Uani 1 1 d . . .
H17A H 0.3423 0.8179 0.2965 0.144 Uiso 1 1 calc R . .
H17B H 0.3948 0.8883 0.2496 0.144 Uiso 1 1 calc R . .
H17C H 0.3991 0.9369 0.3306 0.144 Uiso 1 1 calc R . .
C18 C 1.0702(8) 0.9616(8) 0.6615(4) 0.090(3) Uani 1 1 d . . .
H18A H 1.0221 0.9371 0.6898 0.134 Uiso 1 1 calc R . .
H18B H 1.0741 1.0346 0.6623 0.134 Uiso 1 1 calc R . .
H18C H 1.1465 0.9519 0.6831 0.134 Uiso 1 1 calc R . .
N5 N 1.0886(6) 0.4066(6) 0.1811(4) 0.0731(19) Uani 0.49(5) 1 d P A 1
H5 H 1.1256 0.4108 0.1495 0.088 Uiso 0.49(5) 1 calc PR A 1
O2 O 0.928(3) 0.330(3) 0.198(3) 0.162(15) Uani 0.49(5) 1 d PD A 1
C19 C 0.990(4) 0.323(4) 0.156(3) 0.26(5) Uani 0.49(5) 1 d PD A 1
C20 C 0.964(5) 0.238(4) 0.086(3) 0.19(3) Uani 0.49(5) 1 d PD A 1
N5' N 1.0886(6) 0.4066(6) 0.1811(4) 0.0731(19) Uani 0.51(5) 1 d P A 2
H5' H 1.1363 0.3899 0.1593 0.088 Uiso 0.51(5) 1 calc PR A 2
O2' O 0.8936(16) 0.364(2) 0.1652(12) 0.092(8) Uani 0.51(5) 1 d PD A 2
C19' C 0.9819(14) 0.3551(19) 0.1478(9) 0.059(8) Uani 0.51(5) 1 d PD A 2
C20' C 0.960(3) 0.284(3) 0.0719(14) 0.092(11) Uani 0.51(5) 1 d PD A 2
C21 C 0.5912(7) 0.6752(5) 0.1261(4) 0.0582(19) Uani 1 1 d . . .
H21 H 0.6030 0.6395 0.0811 0.070 Uiso 1 1 calc R . .
C22 C 0.4693(8) 0.6305(7) 0.1222(6) 0.093(3) Uani 1 1 d . . .
H22A H 0.4569 0.6618 0.1676 0.111 Uiso 1 1 calc R . .
H22B H 0.4582 0.5558 0.1199 0.111 Uiso 1 1 calc R . .
C23 C 0.3795(10) 0.6495(9) 0.0540(6) 0.119(4) Uani 1 1 d . . .
H23A H 0.3841 0.6103 0.0083 0.142 Uiso 1 1 calc R . .
H23B H 0.3024 0.6251 0.0564 0.142 Uiso 1 1 calc R . .
C24 C 0.4009(10) 0.7654(9) 0.0525(6) 0.104(4) Uani 1 1 d . . .
H24A H 0.3487 0.7747 0.0063 0.125 Uiso 1 1 calc R . .
H24B H 0.3831 0.8023 0.0939 0.125 Uiso 1 1 calc R . .
C25 C 0.5215(10) 0.8125(7) 0.0578(5) 0.088(3) Uani 1 1 d . . .
H25A H 0.5313 0.8875 0.0618 0.106 Uiso 1 1 calc R . .
H25B H 0.5352 0.7842 0.0122 0.106 Uiso 1 1 calc R . .
C26 C 0.6107(8) 0.7920(6) 0.1250(4) 0.073(2) Uani 1 1 d . . .
H26A H 0.6058 0.8300 0.1710 0.087 Uiso 1 1 calc R . .
H26B H 0.6877 0.8175 0.1229 0.087 Uiso 1 1 calc R . .
C27 C 0.8379(6) 0.6645(5) 0.1869(4) 0.0483(16) Uani 1 1 d . . .
H27 H 0.8813 0.6238 0.2186 0.058 Uiso 1 1 calc R . .
C28 C 0.9139(8) 0.7758(6) 0.2117(6) 0.082(3) Uani 1 1 d . . .
H28A H 0.8746 0.8210 0.1832 0.098 Uiso 1 1 calc R . .
H28B H 0.9258 0.8015 0.2643 0.098 Uiso 1 1 calc R . .
C29 C 1.0280(9) 0.7805(8) 0.2004(7) 0.099(3) Uani 1 1 d . . .
H29A H 1.0719 0.7435 0.2343 0.119 Uiso 1 1 calc R . .
H29B H 1.0708 0.8529 0.2127 0.119 Uiso 1 1 calc R . .
C30 C 1.0164(10) 0.7331(10) 0.1211(7) 0.114(4) Uani 1 1 d . . .
H30A H 1.0925 0.7336 0.1172 0.136 Uiso 1 1 calc R . .
H30B H 0.9807 0.7748 0.0875 0.136 Uiso 1 1 calc R . .
C31 C 0.9427(9) 0.6204(9) 0.0976(5) 0.095(3) Uani 1 1 d . . .
H31A H 0.9336 0.5929 0.0457 0.114 Uiso 1 1 calc R . .
H31B H 0.9826 0.5774 0.1281 0.114 Uiso 1 1 calc R . .
C32 C 0.8247(8) 0.6136(7) 0.1063(4) 0.076(2) Uani 1 1 d . . .
H32A H 0.7831 0.5409 0.0951 0.092 Uiso 1 1 calc R . .
H32B H 0.7805 0.6492 0.0714 0.092 Uiso 1 1 calc R . .
C33 C 0.6524(6) 0.5130(5) 0.2035(4) 0.0463(16) Uani 1 1 d . . .
H33A H 0.5747 0.5002 0.2065 0.056 Uiso 1 1 calc R A .
H33B H 0.6470 0.4770 0.1540 0.056 Uiso 1 1 calc R . .
C34 C 0.6460(6) 0.3150(5) 0.2455(4) 0.0461(16) Uani 1 1 d . . .
H34 H 0.5703 0.3186 0.2502 0.055 Uiso 1 1 calc R A .
C35 C 0.6974(7) 0.2464(5) 0.2979(4) 0.061(2) Uani 1 1 d . A .
H35A H 0.7737 0.2438 0.2955 0.073 Uiso 1 1 calc R . .
H35B H 0.7058 0.2776 0.3490 0.073 Uiso 1 1 calc R . .
C36 C 0.6229(8) 0.1366(6) 0.2776(4) 0.074(2) Uani 1 1 d . . .
H36A H 0.6601 0.0950 0.3106 0.088 Uiso 1 1 calc R A .
H36B H 0.5489 0.1383 0.2845 0.088 Uiso 1 1 calc R . .
C37 C 0.6037(9) 0.0872(6) 0.1980(5) 0.082(3) Uani 1 1 d . A .
H37A H 0.5517 0.0185 0.1855 0.098 Uiso 1 1 calc R . .
H37B H 0.6768 0.0779 0.1927 0.098 Uiso 1 1 calc R . .
C38 C 0.5533(9) 0.1521(6) 0.1435(5) 0.081(3) Uani 1 1 d . . .
H38A H 0.4754 0.1529 0.1432 0.097 Uiso 1 1 calc R A .
H38B H 0.5493 0.1205 0.0933 0.097 Uiso 1 1 calc R . .
C39 C 0.6271(7) 0.2642(5) 0.1652(4) 0.063(2) Uani 1 1 d . A .
H39A H 0.7015 0.2638 0.1585 0.075 Uiso 1 1 calc R . .
H39B H 0.5893 0.3053 0.1320 0.075 Uiso 1 1 calc R . .
C40 C 0.7287(6) 0.5149(5) 0.3626(3) 0.0423(15) Uani 1 1 d . . .
H40 H 0.7528 0.5902 0.3653 0.051 Uiso 1 1 calc R A .
C41 C 0.8145(7) 0.4929(6) 0.4309(4) 0.0579(19) Uani 1 1 d . A .
H41A H 0.7954 0.4188 0.4309 0.069 Uiso 1 1 calc R . .
H41B H 0.8917 0.5105 0.4273 0.069 Uiso 1 1 calc R . .
C42 C 0.8131(8) 0.5551(6) 0.5036(4) 0.071(2) Uani 1 1 d . . .
H42A H 0.8428 0.6290 0.5068 0.085 Uiso 1 1 calc R A .
H42B H 0.8631 0.5344 0.5456 0.085 Uiso 1 1 calc R . .
C43 C 0.6908(8) 0.5372(7) 0.5082(4) 0.079(3) Uani 1 1 d . A .
H43A H 0.6646 0.4649 0.5107 0.095 Uiso 1 1 calc R . .
H43B H 0.6915 0.5812 0.5537 0.095 Uiso 1 1 calc R . .
C44 C 0.6083(8) 0.5618(7) 0.4414(5) 0.081(3) Uani 1 1 d . . .
H44A H 0.6308 0.6355 0.4412 0.097 Uiso 1 1 calc R A .
H44B H 0.5310 0.5474 0.4451 0.097 Uiso 1 1 calc R . .
C45 C 0.6075(7) 0.4971(7) 0.3688(4) 0.065(2) Uani 1 1 d . A .
H45A H 0.5560 0.5163 0.3266 0.078 Uiso 1 1 calc R . .
H45B H 0.5787 0.4235 0.3670 0.078 Uiso 1 1 calc R . .
B1 B 0.4708(6) 0.8225(5) 0.5406(4) 0.070(3) Uani 1 1 d D . .
F1 F 0.3589(8) 0.8155(12) 0.5387(7) 0.114(5) Uani 0.586(15) 1 d PDU B 1
F2 F 0.5106(14) 0.7545(10) 0.5842(8) 0.161(7) Uani 0.586(15) 1 d PDU B 1
F3 F 0.5306(10) 0.9220(7) 0.5753(8) 0.110(6) Uani 0.586(15) 1 d PDU B 1
F4 F 0.4792(11) 0.7966(12) 0.4728(5) 0.126(7) Uani 0.586(15) 1 d PDU B 1
F1' F 0.4241(19) 0.8779(17) 0.4877(12) 0.189(11) Uani 0.414(15) 1 d PDU B 2
F2' F 0.3842(15) 0.7639(17) 0.5550(11) 0.164(13) Uani 0.414(15) 1 d PDU B 2
F3' F 0.5481(18) 0.8915(16) 0.6000(9) 0.190(15) Uani 0.414(15) 1 d PDU B 2
F4' F 0.5278(19) 0.7641(15) 0.5082(14) 0.164(11) Uani 0.414(15) 1 d PDU B 2
B2 B 0.3046(6) 0.3376(6) 0.1041(4) 0.084(3) Uani 1 1 d D . .
F5 F 0.3868(13) 0.3797(14) 0.1734(6) 0.087(5) Uani 0.53(3) 1 d PDU C 1
F6 F 0.351(2) 0.309(2) 0.0517(8) 0.153(9) Uani 0.53(3) 1 d PDU C 1
F7 F 0.2433(16) 0.4119(12) 0.0861(12) 0.096(7) Uani 0.53(3) 1 d PDU C 1
F8 F 0.2295(14) 0.2566(15) 0.1155(15) 0.163(10) Uani 0.53(3) 1 d PDU C 1
F5' F 0.355(2) 0.340(3) 0.1774(7) 0.156(12) Uani 0.47(3) 1 d PDU C 2
F6' F 0.3872(16) 0.3679(19) 0.0708(13) 0.117(7) Uani 0.47(3) 1 d PDU C 2
F7' F 0.2284(16) 0.3998(16) 0.0947(13) 0.112(10) Uani 0.47(3) 1 d PDU C 2
F8' F 0.2469(19) 0.2378(11) 0.066(2) 0.233(14) Uani 0.47(3) 1 d PDU C 2
Cl1 Cl 0.1547(7) 0.2473(4) 0.3147(4) 0.131(2) Uani 0.50 1 d PU . .
Cl2 Cl 0.2051(7) 0.0663(5) 0.2430(4) 0.136(2) Uani 0.50 1 d PU . .
C46 C 0.250(2) 0.1959(18) 0.2816(12) 0.147(12) Uani 0.50 1 d PU . .
H46A H 0.2666 0.2330 0.2442 0.177 Uiso 0.50 1 calc PR . .
H46B H 0.3221 0.2078 0.3226 0.177 Uiso 0.50 1 calc PR . .
Cl3 Cl 0.802(2) 1.0416(14) -0.0625(8) 0.165(8) Uani 0.257(11) 1 d PDU D 1
Cl4 Cl 0.810(2) 1.0105(15) 0.0832(11) 0.214(12) Uani 0.257(11) 1 d PDU D 1
C47 C 0.843(6) 0.970(4) 0.0042(18) 0.153(16) Uani 0.257(11) 1 d PDU D 1
H47A H 0.8046 0.8964 -0.0165 0.183 Uiso 0.257(11) 1 calc PR D 1
H47B H 0.9258 0.9758 0.0176 0.183 Uiso 0.257(11) 1 calc PR D 1
Cl3' Cl 0.7284(17) 1.0346(12) -0.0253(18) 0.221(15) Uani 0.243(11) 1 d PDU D 2
Cl4' Cl 0.906(2) 0.9919(16) 0.0898(15) 0.235(14) Uani 0.243(11) 1 d PDU D 2
C47' C 0.782(3) 0.9417(15) 0.016(2) 0.130(12) Uani 0.243(11) 1 d PDU D 2
H47C H 0.7968 0.8926 -0.0207 0.156 Uiso 0.243(11) 1 calc PR D 2
H47D H 0.7245 0.9033 0.0340 0.156 Uiso 0.243(11) 1 calc PRU D 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'
Cl Cl 0.1484 0.1585 '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'
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
N2 Cu1 O1 85.8(2) . . ?
N2 Cu1 P1 166.71(17) . . ?
O1 Cu1 P1 107.31(17) . . ?
N4 Cu2 O2' 93.8(5) . . ?
N4 Cu2 O2 88.7(7) . . ?
O2' Cu2 O2 24.7(12) . . ?
N4 Cu2 P2 155.12(17) . . ?
O2' Cu2 P2 108.9(5) . . ?
O2 Cu2 P2 116.2(7) . . ?
C33 P1 C21 102.3(3) . . ?
C33 P1 C27 103.0(3) . . ?
C21 P1 C27 107.1(3) . . ?
C33 P1 Cu1 114.8(2) . . ?
C21 P1 Cu1 112.6(2) . . ?
C27 P1 Cu1 115.7(2) . . ?
C33 P2 C40 103.7(3) . . ?
C33 P2 C34 101.4(3) . . ?
C40 P2 C34 108.6(3) . . ?
C33 P2 Cu2 111.2(2) . . ?
C40 P2 Cu2 117.1(2) . . ?
C34 P2 Cu2 113.3(2) . . ?
C16 N1 C1 129.3(6) . . ?
C16 N1 H1 115.4 . . ?
C1 N1 H1 115.4 . . ?
C1 N2 C5 117.0(6) . . ?
C1 N2 Cu1 127.5(5) . . ?
C5 N2 Cu1 115.3(4) . . ?
C8 N3 C5 116.3(6) . . ?
C15 N4 C11 117.1(6) . . ?
C15 N4 Cu2 122.5(5) . . ?
C11 N4 Cu2 119.8(4) . . ?
C16 O1 Cu1 121.1(6) . . ?
N2 C1 N1 120.3(7) . . ?
N2 C1 C2 123.4(7) . . ?
N1 C1 C2 116.3(6) . . ?
C3 C2 C1 119.7(7) . . ?
C3 C2 H2 120.2 . . ?
C1 C2 H2 120.2 . . ?
C2 C3 C4 120.1(7) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C6 C4 C5 119.5(6) . . ?
C6 C4 C3 124.3(7) . . ?
C5 C4 C3 116.2(7) . . ?
N3 C5 N2 113.7(6) . . ?
N3 C5 C4 122.8(7) . . ?
N2 C5 C4 123.5(6) . . ?
C7 C6 C4 116.7(7) . . ?
C7 C6 C18 122.6(8) . . ?
C4 C6 C18 120.6(7) . . ?
C6 C7 C8 120.5(7) . . ?
C6 C7 H7 119.7 . . ?
C8 C7 H7 119.7 . . ?
N3 C8 C7 124.1(6) . . ?
N3 C8 C9 118.7(6) . . ?
C7 C8 C9 117.1(7) . . ?
C10 C9 C8 124.4(7) . . ?
C10 C9 H9 117.8 . . ?
C8 C9 H9 117.8 . . ?
C9 C10 C11 124.2(7) . . ?
C9 C10 H10 117.9 . . ?
C11 C10 H10 117.9 . . ?
N4 C11 C12 122.3(6) . . ?
N4 C11 C10 117.0(6) . . ?
C12 C11 C10 120.6(6) . . ?
C13 C12 C11 119.6(7) . . ?
C13 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
C14 C13 C12 118.5(7) . . ?
C14 C13 H13 120.7 . . ?
C12 C13 H13 120.7 . . ?
C13 C14 C15 120.5(7) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
N4 C15 C14 122.0(7) . . ?
N4 C15 N5 121.0(7) . . ?
C14 C15 N5 116.9(6) . . ?
O1 C16 N1 122.8(8) . . ?
O1 C16 C17 121.1(9) . . ?
N1 C16 C17 116.0(8) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C6 C18 H18A 109.5 . . ?
C6 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C6 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C15 N5 C19 133.8(15) . . ?
C15 N5 H5 113.1 . . ?
C19 N5 H5 113.1 . . ?
C19 O2 Cu2 131(3) . . ?
O2 C19 N5 111(3) . . ?
O2 C19 C20 126(4) . . ?
N5 C19 C20 123(3) . . ?
C19' O2' Cu2 120.6(13) . . ?
O2' C19' C20' 115.9(16) . . ?
C22 C21 C26 110.9(7) . . ?
C22 C21 P1 113.0(5) . . ?
C26 C21 P1 110.0(5) . . ?
C22 C21 H21 107.6 . . ?
C26 C21 H21 107.6 . . ?
P1 C21 H21 107.6 . . ?
C21 C22 C23 112.7(8) . . ?
C21 C22 H22A 109.1 . . ?
C23 C22 H22A 109.1 . . ?
C21 C22 H22B 109.1 . . ?
C23 C22 H22B 109.1 . . ?
H22A C22 H22B 107.8 . . ?
C24 C23 C22 110.3(9) . . ?
C24 C23 H23A 109.6 . . ?
C22 C23 H23A 109.6 . . ?
C24 C23 H23B 109.6 . . ?
C22 C23 H23B 109.6 . . ?
H23A C23 H23B 108.1 . . ?
C25 C24 C23 113.4(8) . . ?
C25 C24 H24A 108.9 . . ?
C23 C24 H24A 108.9 . . ?
C25 C24 H24B 108.9 . . ?
C23 C24 H24B 108.9 . . ?
H24A C24 H24B 107.7 . . ?
C24 C25 C26 112.6(8) . . ?
C24 C25 H25A 109.1 . . ?
C26 C25 H25A 109.1 . . ?
C24 C25 H25B 109.1 . . ?
C26 C25 H25B 109.1 . . ?
H25A C25 H25B 107.8 . . ?
C25 C26 C21 111.4(7) . . ?
C25 C26 H26A 109.4 . . ?
C21 C26 H26A 109.4 . . ?
C25 C26 H26B 109.4 . . ?
C21 C26 H26B 109.4 . . ?
H26A C26 H26B 108.0 . . ?
C28 C27 C32 112.7(6) . . ?
C28 C27 P1 112.8(5) . . ?
C32 C27 P1 115.0(5) . . ?
C28 C27 H27 105.0 . . ?
C32 C27 H27 105.0 . . ?
P1 C27 H27 105.0 . . ?
C29 C28 C27 111.8(7) . . ?
C29 C28 H28A 109.3 . . ?
C27 C28 H28A 109.3 . . ?
C29 C28 H28B 109.3 . . ?
C27 C28 H28B 109.3 . . ?
H28A C28 H28B 107.9 . . ?
C28 C29 C30 112.3(9) . . ?
C28 C29 H29A 109.1 . . ?
C30 C29 H29A 109.1 . . ?
C28 C29 H29B 109.1 . . ?
C30 C29 H29B 109.1 . . ?
H29A C29 H29B 107.9 . . ?
C29 C30 C31 110.9(7) . . ?
C29 C30 H30A 109.5 . . ?
C31 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C31 C30 H30B 109.5 . . ?
H30A C30 H30B 108.0 . . ?
C32 C31 C30 112.0(8) . . ?
C32 C31 H31A 109.2 . . ?
C30 C31 H31A 109.2 . . ?
C32 C31 H31B 109.2 . . ?
C30 C31 H31B 109.2 . . ?
H31A C31 H31B 107.9 . . ?
C31 C32 C27 109.7(7) . . ?
C31 C32 H32A 109.7 . . ?
C27 C32 H32A 109.7 . . ?
C31 C32 H32B 109.7 . . ?
C27 C32 H32B 109.7 . . ?
H32A C32 H32B 108.2 . . ?
P2 C33 P1 119.6(4) . . ?
P2 C33 H33A 107.4 . . ?
P1 C33 H33A 107.4 . . ?
P2 C33 H33B 107.4 . . ?
P1 C33 H33B 107.4 . . ?
H33A C33 H33B 106.9 . . ?
C39 C34 C35 109.5(5) . . ?
C39 C34 P2 112.2(4) . . ?
C35 C34 P2 111.6(5) . . ?
C39 C34 H34 107.8 . . ?
C35 C34 H34 107.8 . . ?
P2 C34 H34 107.8 . . ?
C36 C35 C34 112.1(6) . . ?
C36 C35 H35A 109.2 . . ?
C34 C35 H35A 109.2 . . ?
C36 C35 H35B 109.2 . . ?
C34 C35 H35B 109.2 . . ?
H35A C35 H35B 107.9 . . ?
C37 C36 C35 110.9(6) . . ?
C37 C36 H36A 109.5 . . ?
C35 C36 H36A 109.5 . . ?
C37 C36 H36B 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 108.0 . . ?
C36 C37 C38 112.4(7) . . ?
C36 C37 H37A 109.1 . . ?
C38 C37 H37A 109.1 . . ?
C36 C37 H37B 109.1 . . ?
C38 C37 H37B 109.1 . . ?
H37A C37 H37B 107.9 . . ?
C37 C38 C39 111.0(7) . . ?
C37 C38 H38A 109.4 . . ?
C39 C38 H38A 109.4 . . ?
C37 C38 H38B 109.4 . . ?
C39 C38 H38B 109.4 . . ?
H38A C38 H38B 108.0 . . ?
C34 C39 C38 112.3(6) . . ?
C34 C39 H39A 109.2 . . ?
C38 C39 H39A 109.2 . . ?
C34 C39 H39B 109.2 . . ?
C38 C39 H39B 109.2 . . ?
H39A C39 H39B 107.9 . . ?
C45 C40 C41 111.2(5) . . ?
C45 C40 P2 114.9(5) . . ?
C41 C40 P2 113.3(4) . . ?
C45 C40 H40 105.5 . . ?
C41 C40 H40 105.5 . . ?
P2 C40 H40 105.5 . . ?
C42 C41 C40 111.8(6) . . ?
C42 C41 H41A 109.3 . . ?
C40 C41 H41A 109.3 . . ?
C42 C41 H41B 109.3 . . ?
C40 C41 H41B 109.3 . . ?
H41A C41 H41B 107.9 . . ?
C41 C42 C43 111.0(7) . . ?
C41 C42 H42A 109.4 . . ?
C43 C42 H42A 109.4 . . ?
C41 C42 H42B 109.4 . . ?
C43 C42 H42B 109.4 . . ?
H42A C42 H42B 108.0 . . ?
C44 C43 C42 111.4(6) . . ?
C44 C43 H43A 109.4 . . ?
C42 C43 H43A 109.4 . . ?
C44 C43 H43B 109.4 . . ?
C42 C43 H43B 109.4 . . ?
H43A C43 H43B 108.0 . . ?
C43 C44 C45 111.1(7) . . ?
C43 C44 H44A 109.4 . . ?
C45 C44 H44A 109.4 . . ?
C43 C44 H44B 109.4 . . ?
C45 C44 H44B 109.4 . . ?
H44A C44 H44B 108.0 . . ?
C44 C45 C40 110.6(7) . . ?
C44 C45 H45A 109.5 . . ?
C40 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C40 C45 H45B 109.5 . . ?
H45A C45 H45B 108.1 . . ?
F4 B1 F2' 116.7(12) . . ?
F4 B1 F3' 127.6(12) . . ?
F2' B1 F3' 115.0(10) . . ?
F4 B1 F4' 42.8(9) . . ?
F2' B1 F4' 111.9(10) . . ?
F3' B1 F4' 108.3(10) . . ?
F4 B1 F3 112.0(8) . . ?
F2' B1 F3 128.1(13) . . ?
F3' B1 F3 29.2(12) . . ?
F4' B1 F3 115.5(12) . . ?
F4 B1 F1 112.4(8) . . ?
F2' B1 F1 37.4(10) . . ?
F3' B1 F1 113.4(14) . . ?
F4' B1 F1 136.5(13) . . ?
F3 B1 F1 107.0(8) . . ?
F4 B1 F2 110.1(8) . . ?
F2' B1 F2 69.5(10) . . ?
F3' B1 F2 80.4(12) . . ?
F4' B1 F2 69.1(10) . . ?
F3 B1 F2 109.4(8) . . ?
F1 B1 F2 105.7(8) . . ?
F4 B1 F1' 63.0(9) . . ?
F2' B1 F1' 108.0(10) . . ?
F3' B1 F1' 107.9(10) . . ?
F4' B1 F1' 105.1(9) . . ?
F3 B1 F1' 78.8(11) . . ?
F1 B1 F1' 73.7(10) . . ?
F2 B1 F1' 171.3(11) . . ?
F6 B2 F5' 122.7(16) . . ?
F6 B2 F7' 122.4(16) . . ?
F5' B2 F7' 111.2(10) . . ?
F6 B2 F8' 71.3(10) . . ?
F5' B2 F8' 110.9(11) . . ?
F7' B2 F8' 108.6(10) . . ?
F6 B2 F7 111.3(9) . . ?
F5' B2 F7 117.8(18) . . ?
F7' B2 F7 13.4(16) . . ?
F8' B2 F7 113.9(17) . . ?
F6 B2 F8 114.1(9) . . ?
F5' B2 F8 78.8(14) . . ?
F7' B2 F8 94.1(15) . . ?
F8' B2 F8 44.2(11) . . ?
F7 B2 F8 106.5(9) . . ?
F6 B2 F5 112.4(9) . . ?
F5' B2 F5 26.5(14) . . ?
F7' B2 F5 106.3(16) . . ?
F8' B2 F5 134.1(17) . . ?
F7 B2 F5 107.0(9) . . ?
F8 B2 F5 105.1(9) . . ?
F6 B2 F6' 34.1(9) . . ?
F5' B2 F6' 110.4(10) . . ?
F7' B2 F6' 110.2(10) . . ?
F8' B2 F6' 105.4(9) . . ?
F7 B2 F6' 96.8(14) . . ?
F8 B2 F6' 147.3(10) . . ?
F5 B2 F6' 89.2(12) . . ?
Cl2 C46 Cl1 114.7(14) . . ?
Cl2 C46 H46A 108.6 . . ?
Cl1 C46 H46A 108.6 . . ?
Cl2 C46 H46B 108.6 . . ?
Cl1 C46 H46B 108.6 . . ?
H46A C46 H46B 107.6 . . ?
Cl4 C47 Cl3 111.7(9) . . ?
Cl4 C47 H47A 109.3 . . ?
Cl3 C47 H47A 109.3 . . ?
Cl4 C47 H47B 109.3 . . ?
Cl3 C47 H47B 109.3 . . ?
H47A C47 H47B 107.9 . . ?
Cl3' C47' Cl4' 113.1(9) . . ?
Cl3' C47' H47C 109.0 . . ?
Cl4' C47' H47C 109.0 . . ?
Cl3' C47' H47D 109.0 . . ?
Cl4' C47' H47D 109.0 . . ?
H47C C47' H47D 107.8 . . ?
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 N2 1.990(5) . ?
Cu1 O1 2.168(6) . ?
Cu1 P1 2.1873(19) . ?
Cu2 N4 1.981(6) . ?
Cu2 O2' 2.034(14) . ?
Cu2 O2 2.07(2) . ?
Cu2 P2 2.1640(19) . ?
P1 C33 1.836(6) . ?
P1 C21 1.854(7) . ?
P1 C27 1.860(7) . ?
P2 C33 1.830(6) . ?
P2 C40 1.854(6) . ?
P2 C34 1.855(6) . ?
N1 C16 1.349(11) . ?
N1 C1 1.395(9) . ?
N1 H1 0.8600 . ?
N2 C1 1.319(8) . ?
N2 C5 1.379(9) . ?
N3 C8 1.319(9) . ?
N3 C5 1.357(8) . ?
N4 C15 1.360(8) . ?
N4 C11 1.362(8) . ?
O1 C16 1.226(9) . ?
C1 C2 1.410(10) . ?
C2 C3 1.345(11) . ?
C2 H2 0.9300 . ?
C3 C4 1.426(9) . ?
C3 H3 0.9300 . ?
C4 C6 1.407(11) . ?
C4 C5 1.411(9) . ?
C6 C7 1.356(10) . ?
C6 C18 1.499(10) . ?
C7 C8 1.410(9) . ?
C7 H7 0.9300 . ?
C8 C9 1.507(9) . ?
C9 C10 1.323(9) . ?
C9 H9 0.9300 . ?
C10 C11 1.444(8) . ?
C10 H10 0.9300 . ?
C11 C12 1.380(9) . ?
C12 C13 1.379(9) . ?
C12 H12 0.9300 . ?
C13 C14 1.362(11) . ?
C13 H13 0.9300 . ?
C14 C15 1.378(10) . ?
C14 H14 0.9300 . ?
C15 N5 1.396(9) . ?
C16 C17 1.505(11) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
N5 C19 1.40(4) . ?
N5 H5 0.8600 . ?
O2 C19 1.258(9) . ?
C19 C20 1.533(10) . ?
O2' C19' 1.256(9) . ?
C19' C20' 1.529(9) . ?
C21 C22 1.499(11) . ?
C21 C26 1.531(10) . ?
C21 H21 0.9800 . ?
C22 C23 1.534(12) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.520(14) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 C25 1.483(13) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C26 1.528(11) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C28 1.528(10) . ?
C27 C32 1.534(10) . ?
C27 H27 0.9800 . ?
C28 C29 1.487(12) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C30 1.504(14) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 C31 1.534(15) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C32 1.512(11) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 C39 1.512(9) . ?
C34 C35 1.530(9) . ?
C34 H34 0.9800 . ?
C35 C36 1.508(10) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 C37 1.494(11) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 C38 1.514(11) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 C39 1.529(10) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 C45 1.523(9) . ?
C40 C41 1.528(9) . ?
C40 H40 0.9800 . ?
C41 C42 1.514(9) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 C43 1.525(11) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C43 C44 1.505(12) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C44 C45 1.517(10) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
B1 F4 1.325(8) . ?
B1 F2' 1.328(9) . ?
B1 F3' 1.341(9) . ?
B1 F4' 1.343(9) . ?
B1 F3 1.358(9) . ?
B1 F1 1.367(9) . ?
B1 F2 1.377(8) . ?
B1 F1' 1.388(9) . ?
B2 F6 1.333(9) . ?
B2 F5' 1.350(10) . ?
B2 F7' 1.357(9) . ?
B2 F8' 1.369(10) . ?
B2 F7 1.375(9) . ?
B2 F8 1.376(9) . ?
B2 F5 1.378(9) . ?
B2 F6' 1.384(9) . ?
Cl1 C46 1.70(3) . ?
Cl2 C46 1.69(2) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
Cl3 C47 1.716(10) . ?
Cl4 C47 1.714(10) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
Cl3' C47' 1.696(10) . ?
Cl4' C47' 1.702(10) . ?
C47' H47C 0.9700 . ?
C47' H47D 0.9700 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 Cu1 P1 C33 110.8(7) . . . . ?
O1 Cu1 P1 C33 -79.5(3) . . . . ?
N2 Cu1 P1 C21 -132.7(7) . . . . ?
O1 Cu1 P1 C21 37.0(3) . . . . ?
N2 Cu1 P1 C27 -9.1(8) . . . . ?
O1 Cu1 P1 C27 160.6(3) . . . . ?
N4 Cu2 P2 C33 84.7(5) . . . . ?
O2' Cu2 P2 C33 -69.6(10) . . . . ?
O2 Cu2 P2 C33 -95.2(19) . . . . ?
N4 Cu2 P2 C40 -34.3(5) . . . . ?
O2' Cu2 P2 C40 171.5(10) . . . . ?
O2 Cu2 P2 C40 145.9(19) . . . . ?
N4 Cu2 P2 C34 -161.9(4) . . . . ?
O2' Cu2 P2 C34 43.9(10) . . . . ?
O2 Cu2 P2 C34 18.3(19) . . . . ?
O1 Cu1 N2 C1 -17.5(6) . . . . ?
P1 Cu1 N2 C1 152.7(5) . . . . ?
O1 Cu1 N2 C5 158.7(5) . . . . ?
P1 Cu1 N2 C5 -31.1(10) . . . . ?
O2' Cu2 N4 C15 -15.2(11) . . . . ?
O2 Cu2 N4 C15 8.9(18) . . . . ?
P2 Cu2 N4 C15 -170.9(4) . . . . ?
O2' Cu2 N4 C11 173.7(11) . . . . ?
O2 Cu2 N4 C11 -162.1(18) . . . . ?
P2 Cu2 N4 C11 18.0(8) . . . . ?
N2 Cu1 O1 C16 36.4(7) . . . . ?
P1 Cu1 O1 C16 -141.2(7) . . . . ?
C5 N2 C1 N1 178.5(6) . . . . ?
Cu1 N2 C1 N1 -5.4(9) . . . . ?
C5 N2 C1 C2 0.8(10) . . . . ?
Cu1 N2 C1 C2 176.9(5) . . . . ?
C16 N1 C1 N2 25.8(11) . . . . ?
C16 N1 C1 C2 -156.3(8) . . . . ?
N2 C1 C2 C3 -3.3(12) . . . . ?
N1 C1 C2 C3 178.9(7) . . . . ?
C1 C2 C3 C4 3.4(12) . . . . ?
C2 C3 C4 C6 177.7(7) . . . . ?
C2 C3 C4 C5 -1.3(11) . . . . ?
C8 N3 C5 N2 179.8(5) . . . . ?
C8 N3 C5 C4 0.5(9) . . . . ?
C1 N2 C5 N3 -177.8(5) . . . . ?
Cu1 N2 C5 N3 5.6(7) . . . . ?
C1 N2 C5 C4 1.5(9) . . . . ?
Cu1 N2 C5 C4 -175.1(5) . . . . ?
C6 C4 C5 N3 -1.0(10) . . . . ?
C3 C4 C5 N3 178.0(6) . . . . ?
C6 C4 C5 N2 179.7(6) . . . . ?
C3 C4 C5 N2 -1.2(10) . . . . ?
C5 C4 C6 C7 0.7(10) . . . . ?
C3 C4 C6 C7 -178.3(7) . . . . ?
C5 C4 C6 C18 179.9(7) . . . . ?
C3 C4 C6 C18 1.0(12) . . . . ?
C4 C6 C7 C8 0.1(11) . . . . ?
C18 C6 C7 C8 -179.1(7) . . . . ?
C5 N3 C8 C7 0.4(10) . . . . ?
C5 N3 C8 C9 -177.8(6) . . . . ?
C6 C7 C8 N3 -0.7(11) . . . . ?
C6 C7 C8 C9 177.5(6) . . . . ?
N3 C8 C9 C10 -7.9(10) . . . . ?
C7 C8 C9 C10 173.8(7) . . . . ?
C8 C9 C10 C11 171.6(6) . . . . ?
C15 N4 C11 C12 -1.8(9) . . . . ?
Cu2 N4 C11 C12 169.7(5) . . . . ?
C15 N4 C11 C10 173.8(6) . . . . ?
Cu2 N4 C11 C10 -14.7(8) . . . . ?
C9 C10 C11 N4 163.0(6) . . . . ?
C9 C10 C11 C12 -21.4(10) . . . . ?
N4 C11 C12 C13 0.4(11) . . . . ?
C10 C11 C12 C13 -175.1(7) . . . . ?
C11 C12 C13 C14 1.6(11) . . . . ?
C12 C13 C14 C15 -2.1(12) . . . . ?
C11 N4 C15 C14 1.3(10) . . . . ?
Cu2 N4 C15 C14 -170.0(6) . . . . ?
C11 N4 C15 N5 -174.2(6) . . . . ?
Cu2 N4 C15 N5 14.6(9) . . . . ?
C13 C14 C15 N4 0.6(12) . . . . ?
C13 C14 C15 N5 176.3(8) . . . . ?
Cu1 O1 C16 N1 -31.8(11) . . . . ?
Cu1 O1 C16 C17 153.1(6) . . . . ?
C1 N1 C16 O1 -3.8(13) . . . . ?
C1 N1 C16 C17 171.5(7) . . . . ?
N4 C15 N5 C19 -34(4) . . . . ?
C14 C15 N5 C19 150(4) . . . . ?
N4 Cu2 O2 C19 -34(5) . . . . ?
O2' Cu2 O2 C19 68(6) . . . . ?
P2 Cu2 O2 C19 146(4) . . . . ?
Cu2 O2 C19 N5 27(6) . . . . ?
Cu2 O2 C19 C20 -151(4) . . . . ?
C15 N5 C19 O2 11(6) . . . . ?
C15 N5 C19 C20 -170(3) . . . . ?
N4 Cu2 O2' C19' 11(2) . . . . ?
O2 Cu2 O2' C19' -67(3) . . . . ?
P2 Cu2 O2' C19' -179(2) . . . . ?
Cu2 O2' C19' C20' -178(2) . . . . ?
C33 P1 C21 C22 50.3(7) . . . . ?
C27 P1 C21 C22 158.3(6) . . . . ?
Cu1 P1 C21 C22 -73.5(6) . . . . ?
C33 P1 C21 C26 174.9(5) . . . . ?
C27 P1 C21 C26 -77.1(6) . . . . ?
Cu1 P1 C21 C26 51.1(6) . . . . ?
C26 C21 C22 C23 55.3(11) . . . . ?
P1 C21 C22 C23 179.4(7) . . . . ?
C21 C22 C23 C24 -54.0(13) . . . . ?
C22 C23 C24 C25 52.5(13) . . . . ?
C23 C24 C25 C26 -52.8(12) . . . . ?
C24 C25 C26 C21 52.7(11) . . . . ?
C22 C21 C26 C25 -53.7(10) . . . . ?
P1 C21 C26 C25 -179.5(6) . . . . ?
C33 P1 C27 C28 -161.8(6) . . . . ?
C21 P1 C27 C28 90.8(6) . . . . ?
Cu1 P1 C27 C28 -35.6(6) . . . . ?
C33 P1 C27 C32 67.1(6) . . . . ?
C21 P1 C27 C32 -40.4(6) . . . . ?
Cu1 P1 C27 C32 -166.8(5) . . . . ?
C32 C27 C28 C29 -53.2(10) . . . . ?
P1 C27 C28 C29 174.4(7) . . . . ?
C27 C28 C29 C30 54.0(11) . . . . ?
C28 C29 C30 C31 -55.4(12) . . . . ?
C29 C30 C31 C32 56.2(12) . . . . ?
C30 C31 C32 C27 -54.6(10) . . . . ?
C28 C27 C32 C31 53.1(9) . . . . ?
P1 C27 C32 C31 -175.6(6) . . . . ?
C40 P2 C33 P1 63.3(4) . . . . ?
C34 P2 C33 P1 175.9(4) . . . . ?
Cu2 P2 C33 P1 -63.4(4) . . . . ?
C21 P1 C33 P2 177.3(4) . . . . ?
C27 P1 C33 P2 66.3(4) . . . . ?
Cu1 P1 C33 P2 -60.4(4) . . . . ?
C33 P2 C34 C39 58.9(6) . . . . ?
C40 P2 C34 C39 167.8(5) . . . . ?
Cu2 P2 C34 C39 -60.3(5) . . . . ?
C33 P2 C34 C35 -177.7(5) . . . . ?
C40 P2 C34 C35 -68.9(5) . . . . ?
Cu2 P2 C34 C35 63.0(5) . . . . ?
C39 C34 C35 C36 -56.1(8) . . . . ?
P2 C34 C35 C36 179.1(5) . . . . ?
C34 C35 C36 C37 56.6(9) . . . . ?
C35 C36 C37 C38 -55.2(11) . . . . ?
C36 C37 C38 C39 53.8(11) . . . . ?
C35 C34 C39 C38 54.7(9) . . . . ?
P2 C34 C39 C38 179.2(6) . . . . ?
C37 C38 C39 C34 -54.0(10) . . . . ?
C33 P2 C40 C45 63.1(5) . . . . ?
C34 P2 C40 C45 -44.2(6) . . . . ?
Cu2 P2 C40 C45 -174.0(4) . . . . ?
C33 P2 C40 C41 -167.4(5) . . . . ?
C34 P2 C40 C41 85.3(5) . . . . ?
Cu2 P2 C40 C41 -44.6(5) . . . . ?
C45 C40 C41 C42 -54.2(8) . . . . ?
P2 C40 C41 C42 174.5(5) . . . . ?
C40 C41 C42 C43 53.9(8) . . . . ?
C41 C42 C43 C44 -55.4(9) . . . . ?
C42 C43 C44 C45 57.2(10) . . . . ?
C43 C44 C45 C40 -57.0(9) . . . . ?
C41 C40 C45 C44 55.2(8) . . . . ?
P2 C40 C45 C44 -174.3(5) . . . . ?
