#------------------------------------------------------------------------------
#$Date: 2019-11-28 13:35:53 +0200 (Thu, 28 Nov 2019) $
#$Revision: 243877 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/24/7702480.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_7702480
loop_
_publ_author_name
'Haikarainen, Anssi'
'Sipilä, Jussi'
'Pietikäinen, Pekka'
'Pajunen, Aarne'
'Mutikainen, Ilpo'
_publ_section_title
;
 Synthesis and characterization of bulky salen-type complexes of Co, Cu,
 Fe, Mn and Ni with amphiphilic solubility properties
;
_journal_issue                   7
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              991
_journal_paper_doi               10.1039/b008167l
_journal_year                    2001
_chemical_formula_moiety
;
C62 H62 Cu N2 O2 P2 2+, (Cl 1-)2, 2(C2 H3 N), 1.5(C6 H14 O)
;
_chemical_formula_sum            'C75 H89 Cl2 Cu N4 O3.5 P2'
_chemical_formula_weight         1298.88
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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           SHELXL97
_cell_angle_alpha                95.42(5)
_cell_angle_beta                 116.06(5)
_cell_angle_gamma                88.96(5)
_cell_formula_units_Z            2
_cell_length_a                   14.941(8)
_cell_length_b                   19.023(8)
_cell_length_c                   13.869(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      10.36
_cell_measurement_theta_min      8.33
_cell_volume                     3524(3)
_computing_cell_refinement
;? 
MSC/AFC Diffarctometer Control Software
(Molecular Structure Corporation, 1993a
;
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1993a
;
_computing_data_reduction
;? 
TEXSAN PROCESS (Molecular Structure Corporation 1993b)
;
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 1990)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.810
_diffrn_measured_fraction_theta_max 0.810
_diffrn_measurement_device_type  'Rigaku AFC7S diffractometer'
_diffrn_measurement_method       2θ/ω
_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  0.086
_diffrn_reflns_av_sigmaI/netI    0.0500
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9310
_diffrn_reflns_theta_full        24.00
_diffrn_reflns_theta_max         24.00
_diffrn_reflns_theta_min         2.58
_diffrn_standards_decay_%        -0.1
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.480
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1376
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.692
_refine_diff_density_min         -1.260
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.336
_refine_ls_goodness_of_fit_ref   1.336
_refine_ls_hydrogen_treatment    calculated
_refine_ls_matrix_type           full
_refine_ls_number_parameters     757
_refine_ls_number_reflns         8953
_refine_ls_number_restraints     33
_refine_ls_restrained_S_all      1.366
_refine_ls_R_factor_all          0.1335
_refine_ls_R_factor_gt           0.1100
_refine_ls_R_factor_obs          0.1100
_refine_ls_shift/su_max          0.166
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.3347
_refine_ls_wR_factor_gt          0.3080
_refine_ls_wR_factor_obs         0.3080
_refine_ls_wR_factor_ref         0.3347
_reflns_number_gt                6634
_reflns_number_total             8953
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b008167l.txt
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. A new data item '_refine_ls_weighting_details' was
created with the value set to
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7702480
_refine_ls_r-factor_obs          0.1100
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_calc_flag
_atom_site_refinement_flags
Cu Cu 0.79408(7) 0.43732(5) -0.02256(8) 0.0537(4) Uani 1 d .
P1 P 1.08585(16) 0.81153(11) 0.15581(18) 0.0531(6) Uani 1 d .
P2 P 0.45083(16) 0.14835(12) 0.03258(19) 0.0566(6) Uani 1 d .
Cl1 Cl 0.3708(2) 0.10998(18) 0.6809(2) 0.0948(9) Uani 1 d .
Cl2 Cl 0.6799(3) 0.2925(2) 0.6062(3) 0.1119(11) Uani 1 d .
O1 O 0.8912(4) 0.4899(3) 0.1019(4) 0.0508(13) Uani 1 d .
O2 O 0.7951(4) 0.3636(3) 0.0595(5) 0.0634(16) Uani 1 d .
N1 N 0.6746(5) 0.4011(4) -0.1455(5) 0.0546(17) Uani 1 d .
N2 N 0.8053(5) 0.4986(4) -0.1202(6) 0.0544(18) Uani 1 d .
C1 C 0.7335(6) 0.3085(4) 0.0311(7) 0.054(2) Uani 1 d .
C2 C 0.7568(6) 0.2568(4) 0.1066(7) 0.055(2) Uani 1 d .
C3 C 0.6881(6) 0.2008(4) 0.0785(7) 0.056(2) Uani 1 d .
H3A H 0.7026 0.1652 0.1276 0.068 Uiso 1 d R
C4 C 0.5998(6) 0.1947(4) -0.0163(8) 0.057(2) Uani 1 d .
C5 C 0.5815(6) 0.2430(4) -0.0904(7) 0.057(2) Uani 1 d .
H5A H 0.5222 0.2373 -0.1581 0.069 Uiso 1 d R
C6 C 0.6479(6) 0.2998(4) -0.0683(7) 0.056(2) Uani 1 d .
C7 C 0.6238(6) 0.3465(5) -0.1514(7) 0.057(2) Uani 1 d .
H7A H 0.5638 0.3358 -0.2172 0.068 Uiso 1 d R
C8 C 0.6443(6) 0.4457(5) -0.2354(7) 0.067(2) Uani 1 d .
H8A H 0.6024 0.4827 -0.2285 0.100 Uiso 1 d R
H8B H 0.6077 0.4178 -0.3031 0.100 Uiso 1 d R
C9 C 0.7369(7) 0.4763(5) -0.2337(7) 0.062(2) Uani 1 d .
H9A H 0.7685 0.4416 -0.2624 0.093 Uiso 1 d R
H9B H 0.7217 0.5161 -0.2756 0.093 Uiso 1 d R
C10 C 0.8690(6) 0.5479(4) -0.0948(7) 0.052(2) Uani 1 d .
H10A H 0.8726 0.5692 -0.1530 0.063 Uiso 1 d R
C11 C 0.9384(6) 0.5733(4) 0.0138(7) 0.052(2) Uani 1 d .
C12 C 1.0009(6) 0.6321(4) 0.0267(7) 0.053(2) Uani 1 d .
H12A H 0.9987 0.6507 -0.0362 0.063 Uiso 1 d R
C13 C 1.0634(6) 0.6633(4) 0.1255(7) 0.053(2) Uani 1 d .
C14 C 1.0646(6) 0.6352(4) 0.2168(7) 0.057(2) Uani 1 d .
H14A H 1.1090 0.6576 0.2868 0.068 Uiso 1 d R
C15 C 1.0076(6) 0.5784(4) 0.2123(7) 0.054(2) Uani 1 d .
C16 C 0.9440(6) 0.5446(4) 0.1082(7) 0.054(2) Uani 1 d .
C17 C 0.8511(6) 0.2632(5) 0.2137(7) 0.056(2) Uani 1 d .
C18 C 0.9438(6) 0.2712(5) 0.1920(7) 0.060(2) Uani 1 d .
H18A H 0.9367 0.3120 0.1536 0.090 Uiso 1 d R
H18B H 1.0031 0.2768 0.2596 0.090 Uiso 1 d R
H18C H 0.9488 0.2299 0.1494 0.090 Uiso 1 d R
C19 C 0.8449(7) 0.3255(5) 0.2847(8) 0.069(2) Uani 1 d .
H19A H 0.7873 0.3194 0.2971 0.103 Uiso 1 d R
H19B H 0.9041 0.3287 0.3524 0.103 Uiso 1 d R
H19C H 0.8391 0.3681 0.2504 0.103 Uiso 1 d R
C20 C 0.8667(7) 0.1974(5) 0.2736(8) 0.070(3) Uani 1 d .
H20A H 0.8107 0.1907 0.2883 0.105 Uiso 1 d R
H20B H 0.8724 0.1567 0.2302 0.105 Uiso 1 d R
H20C H 0.9268 0.2036 0.3404 0.105 Uiso 1 d R
C21 C 0.5264(6) 0.1348(4) -0.0402(7) 0.052(2) Uani 1 d .
H21A H 0.4824 0.1300 -0.1163 0.077 Uiso 1 d R
H21B H 0.5614 0.0914 -0.0223 0.077 Uiso 1 d R
C22 C 1.1319(6) 0.7235(4) 0.1408(7) 0.054(2) Uani 1 d .
H22A H 1.1931 0.7181 0.2045 0.081 Uiso 1 d R
H22B H 1.1476 0.7210 0.0805 0.081 Uiso 1 d R
C23 C 1.0140(7) 0.5505(5) 0.3155(7) 0.065(2) Uani 1 d .
C24 C 1.0855(10) 0.5939(6) 0.4163(8) 0.097(4) Uani 1 d .
H24A H 1.1513 0.5931 0.4204 0.145 Uiso 1 d R
H24B H 1.0632 0.6417 0.4133 0.145 Uiso 1 d R
H24C H 1.0870 0.5755 0.4791 0.145 Uiso 1 d R
C25 C 0.9095(8) 0.5533(6) 0.3135(8) 0.083(3) Uani 1 d .
H25A H 0.8627 0.5252 0.2502 0.125 Uiso 1 d R
H25B H 0.9123 0.5351 0.3770 0.125 Uiso 1 d R
H25C H 0.8885 0.6013 0.3112 0.125 Uiso 1 d R
C26 C 1.0513(8) 0.4754(5) 0.3252(8) 0.071(3) Uani 1 d .
H26A H 1.1163 0.4742 0.3271 0.106 Uiso 1 d R
H26B H 1.0552 0.4590 0.3903 0.106 Uiso 1 d R
H26C H 1.0055 0.4455 0.2638 0.106 Uiso 1 d R
C27 C 0.5288(7) 0.1488(5) 0.1745(7) 0.061(2) Uani 1 d .
C28 C 0.5507(7) 0.0852(5) 0.2220(8) 0.071(3) Uani 1 d .
H28A H 0.5203 0.0421 0.1782 0.085 Uiso 1 d R
C29 C 0.6129(8) 0.0831(7) 0.3290(10) 0.085(3) Uani 1 d .
H29A H 0.6278 0.0393 0.3615 0.102 Uiso 1 d R
C30 C 0.6550(8) 0.1462(8) 0.3908(10) 0.092(4) Uani 1 d .
H30A H 0.6994 0.1455 0.4663 0.111 Uiso 1 d R
C31 C 0.6350(8) 0.2088(6) 0.3450(9) 0.081(3) Uani 1 d .
H31A H 0.6639 0.2521 0.3893 0.097 Uiso 1 d R
C32 C 0.5731(7) 0.2110(5) 0.2371(8) 0.068(3) Uani 1 d .
H32A H 0.5604 0.2546 0.2041 0.082 Uiso 1 d R
C33 C 0.3586(6) 0.0779(4) -0.0112(7) 0.057(2) Uani 1 d .
C34 C 0.3293(7) 0.0421(5) -0.1081(8) 0.064(2) Uani 1 d .
H34A H 0.3628 0.0503 -0.1513 0.077 Uiso 1 d R
C35 C 0.2492(7) -0.0072(5) -0.1469(8) 0.069(2) Uani 1 d .
H35A H 0.2264 -0.0322 -0.2175 0.083 Uiso 1 d R
C36 C 0.2036(8) -0.0180(6) -0.0816(10) 0.080(3) Uani 1 d .
H36A H 0.1498 -0.0523 -0.1060 0.096 Uiso 1 d R
C37 C 0.2360(7) 0.0192(5) 0.0206(9) 0.074(3) Uani 1 d .
H37A H 0.2033 0.0107 0.0645 0.089 Uiso 1 d R
C38 C 0.3107(7) 0.0661(5) 0.0550(8) 0.069(3) Uani 1 d .
H38A H 0.3328 0.0918 0.1250 0.083 Uiso 1 d R
C39 C 0.3833(6) 0.2290(4) 0.0006(8) 0.061(2) Uani 1 d .
C40 C 0.3497(7) 0.2496(5) -0.1007(8) 0.071(3) Uani 1 d .
H40A H 0.3663 0.2222 -0.1520 0.085 Uiso 1 d R
C41 C 0.2912(8) 0.3070(6) -0.1297(10) 0.090(3) Uani 1 d .
H41A H 0.2697 0.3225 -0.2003 0.109 Uiso 1 d R
C42 C 0.2643(9) 0.3430(6) -0.0584(11) 0.098(4) Uani 1 d .
H42A H 0.2197 0.3816 -0.0813 0.118 Uiso 1 d R
C43 C 0.2984(8) 0.3244(6) 0.0462(10) 0.088(3) Uani 1 d .
H43A H 0.2823 0.3528 0.0970 0.106 Uiso 1 d R
C44 C 0.3573(7) 0.2669(5) 0.0760(9) 0.074(3) Uani 1 d .
H44A H 0.3796 0.2515 0.1469 0.088 Uiso 1 d R
C45 C 1.1899(6) 0.8740(4) 0.2107(7) 0.058(2) Uani 1 d .
C46 C 1.1881(7) 0.9325(5) 0.2721(8) 0.071(3) Uani 1 d .
H46A H 1.1320 0.9410 0.2875 0.086 Uiso 1 d R
C47 C 1.2690(8) 0.9803(6) 0.3147(9) 0.081(3) Uani 1 d .
H47A H 1.2683 1.0230 0.3570 0.097 Uiso 1 d R
C48 C 1.3490(7) 0.9656(6) 0.2942(9) 0.079(3) Uani 1 d .
H48A H 1.4052 0.9982 0.3238 0.095 Uiso 1 d R
C49 C 1.3508(7) 0.9066(6) 0.2332(10) 0.083(3) Uani 1 d .
H49A H 1.4089 0.8982 0.2214 0.099 Uiso 1 d R
C50 C 1.2731(7) 0.8598(6) 0.1901(8) 0.073(3) Uani 1 d .
H50A H 1.2746 0.8177 0.1469 0.087 Uiso 1 d R
C51 C 1.0318(6) 0.8166(4) 0.2483(7) 0.055(2) Uani 1 d .
C52 C 1.0922(7) 0.7982(5) 0.3523(7) 0.070(3) Uani 1 d .
H52A H 1.1587 0.7822 0.3711 0.084 Uiso 1 d R
C53 C 1.0548(9) 0.8029(5) 0.4280(8) 0.081(3) Uani 1 d .
H53A H 1.0963 0.7914 0.5004 0.098 Uiso 1 d R
C54 C 0.9597(9) 0.8241(6) 0.4014(9) 0.085(3) Uani 1 d .
H54A H 0.9343 0.8255 0.4541 0.102 Uiso 1 d R
C55 C 0.9004(8) 0.8432(6) 0.3000(9) 0.079(3) Uani 1 d .
H55A H 0.8344 0.8597 0.2828 0.095 Uiso 1 d R
C56 C 0.9354(7) 0.8391(5) 0.2215(8) 0.066(2) Uani 1 d .
H56A H 0.8932 0.8506 0.1493 0.079 Uiso 1 d R
C57 C 0.9967(6) 0.8355(5) 0.0276(7) 0.058(2) Uani 1 d .
C58 C 1.0155(6) 0.8926(5) -0.0170(8) 0.062(2) Uani 1 d .
H58A H 1.0737 0.9226 0.0244 0.074 Uiso 1 d R
C59 C 0.9511(7) 0.9065(5) -0.1201(8) 0.068(3) Uani 1 d .
H59A H 0.9656 0.9439 -0.1532 0.082 Uiso 1 d R
C60 C 0.8657(8) 0.8649(6) -0.1776(8) 0.077(3) Uani 1 d .
H60A H 0.8188 0.8758 -0.2485 0.092 Uiso 1 d R
C61 C 0.8441(7) 0.8091(5) -0.1344(8) 0.068(2) Uani 1 d .
H61A H 0.7843 0.7807 -0.1755 0.081 Uiso 1 d R
C62 C 0.9099(7) 0.7945(5) -0.0305(8) 0.066(3) Uani 1 d .
H62A H 0.8966 0.7549 -0.0001 0.080 Uiso 1 d R
N3 N 0.3814(7) 0.1641(6) 0.3146(9) 0.100(3) Uani 1 d .
C63 C 0.4311(9) 0.1575(6) 0.4014(12) 0.090(3) Uani 1 d .
C64 C 0.4977(11) 0.1473(10) 0.5155(12) 0.140(6) Uani 1 d .
N4 N 0.0174(11) 0.0400(8) 0.3490(11) 0.133(5) Uani 1 d .
C65 C 0.0739(11) 0.0259(7) 0.4256(14) 0.106(4) Uani 1 d .
C66 C 0.1462(11) 0.0017(8) 0.5337(13) 0.124(5) Uani 1 d .
O3A O 0.6552(15) 0.7348(11) 0.3745(16) 0.133(4) Uiso 0.50 d PD
C67A C 0.762(2) 0.7355(16) 0.442(2) 0.133(4) Uiso 0.50 d PD
C68A C 0.797(2) 0.6681(15) 0.475(2) 0.133(4) Uiso 0.50 d PD
C69A C 0.790(2) 0.7833(15) 0.542(2) 0.133(4) Uiso 0.50 d PD
C70A C 0.554(2) 0.7362(17) 0.372(3) 0.133(4) Uiso 0.50 d PD
C71A C 0.553(2) 0.6745(17) 0.438(3) 0.133(4) Uiso 0.50 d PD
O3B O 0.506(2) 0.6157(16) -0.377(2) 0.204(7) Uiso 0.50 d PD
C67B C 0.419(3) 0.603(2) -0.343(4) 0.204(7) Uiso 0.50 d PD
C68B C 0.399(3) 0.542(2) -0.460(3) 0.204(7) Uiso 0.50 d PD
C69B C 0.452(4) 0.559(3) -0.263(4) 0.204(7) Uiso 0.50 d PD
C70B C 0.616(4) 0.639(3) -0.366(4) 0.204(7) Uiso 0.50 d PD
C71B C 0.562(3) 0.665(3) -0.473(3) 0.204(7) Uiso 0.50 d PD
C72B C 0.697(3) 0.654(3) -0.300(4) 0.204(7) Uiso 0.50 d PD
O3C O 0.483(4) 0.496(3) 0.035(4) 0.301(13) Uiso 0.50 d PD
C67C C 0.595(5) 0.470(4) 0.109(6) 0.301(13) Uiso 0.50 d PD
C68C C 0.607(5) 0.509(4) 0.213(5) 0.301(13) Uiso 0.50 d PD
C69C C 0.562(7) 0.398(3) 0.128(7) 0.301(13) Uiso 0.50 d PD
C70C C 0.461(6) 0.510(4) -0.077(5) 0.301(13) Uiso 0.50 d PD
C71C C 0.416(6) 0.456(4) -0.154(5) 0.301(13) Uiso 0.50 d PD
C72C C 0.428(8) 0.580(4) -0.099(7) 0.301(13) Uiso 0.50 d PD
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'
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
O2 Cu O1 91.1(2) . .
O2 Cu N1 93.2(3) . .
O1 Cu N1 166.3(3) . .
O2 Cu N2 168.0(3) . .
O1 Cu N2 93.5(3) . .
N1 Cu N2 84.9(3) . .
C51 P1 C57 109.9(4) . .
C51 P1 C45 106.9(4) . .
C57 P1 C45 109.4(4) . .
C51 P1 C22 111.9(4) . .
C57 P1 C22 110.0(4) . .
C45 P1 C22 108.6(4) . .
C27 P2 C33 109.7(4) . .
C27 P2 C39 111.6(4) . .
C33 P2 C39 106.4(4) . .
C27 P2 C21 109.6(4) . .
C33 P2 C21 109.1(4) . .
C39 P2 C21 110.4(4) . .
C16 O1 Cu 129.1(5) . .
C1 O2 Cu 128.7(5) . .
C7 N1 C8 121.8(7) . .
C7 N1 Cu 126.2(6) . .
C8 N1 Cu 112.0(5) . .
C10 N2 C9 121.8(6) . .
C10 N2 Cu 125.7(6) . .
C9 N2 Cu 112.1(5) . .
O2 C1 C6 122.6(7) . .
O2 C1 C2 117.0(8) . .
C6 C1 C2 120.4(8) . .
C3 C2 C1 116.6(8) . .
C3 C2 C17 121.7(6) . .
C1 C2 C17 121.7(8) . .
C4 C3 C2 123.2(7) . .
C5 C4 C3 119.1(8) . .
C5 C4 C21 120.0(8) . .
C3 C4 C21 120.9(7) . .
C4 C5 C6 120.6(8) . .
C5 C6 C1 119.8(7) . .
C5 C6 C7 116.6(8) . .
C1 C6 C7 123.5(8) . .
N1 C7 C6 125.6(8) . .
N1 C8 C9 108.0(7) . .
N2 C9 C8 107.5(7) . .
N2 C10 C11 125.6(6) . .
C12 C11 C16 118.8(8) . .
C12 C11 C10 117.4(6) . .
C16 C11 C10 123.8(8) . .
C13 C12 C11 122.1(7) . .
C12 C13 C14 117.7(8) . .
C12 C13 C22 122.8(7) . .
C14 C13 C22 119.5(8) . .
C15 C14 C13 124.4(9) . .
C14 C15 C16 117.6(7) . .
C14 C15 C23 121.3(8) . .
C16 C15 C23 121.1(7) . .
O1 C16 C15 118.8(6) . .
O1 C16 C11 121.8(9) . .
C15 C16 C11 119.4(7) . .
C19 C17 C2 109.9(7) . .
C19 C17 C20 108.5(7) . .
C2 C17 C20 112.0(7) . .
C19 C17 C18 110.3(8) . .
C2 C17 C18 109.6(6) . .
C20 C17 C18 106.4(6) . .
C4 C21 P2 112.9(6) . .
C13 C22 P1 115.9(5) . .
C24 C23 C26 106.3(8) . .
C24 C23 C15 112.4(7) . .
C26 C23 C15 111.1(7) . .
C24 C23 C25 107.9(8) . .
C26 C23 C25 110.2(8) . .
C15 C23 C25 108.9(7) . .
C32 C27 C28 119.0(9) . .
C32 C27 P2 121.0(7) . .
C28 C27 P2 119.9(8) . .
C29 C28 C27 121.7(11) . .
C30 C29 C28 118.3(10) . .
C29 C30 C31 120.6(11) . .
C30 C31 C32 121.1(12) . .
C27 C32 C31 119.2(9) . .
C34 C33 C38 120.7(9) . .
C34 C33 P2 120.5(6) . .
C38 C33 P2 118.5(8) . .
C33 C34 C35 120.2(7) . .
C36 C35 C34 118.3(10) . .
C35 C36 C37 121.0(10) . .
C38 C37 C36 119.7(8) . .
C37 C38 C33 120.1(10) . .
C40 C39 C44 119.9(8) . .
C40 C39 P2 119.5(7) . .
C44 C39 P2 120.3(7) . .
C41 C40 C39 120.7(10) . .
C42 C41 C40 119.9(10) . .
C41 C42 C43 121.1(9) . .
C44 C43 C42 119.3(10) . .
C43 C44 C39 119.1(10) . .
C46 C45 C50 120.8(9) . .
C46 C45 P1 119.9(6) . .
C50 C45 P1 119.3(8) . .
C45 C46 C47 119.6(8) . .
C48 C47 C46 118.9(11) . .
C49 C48 C47 121.3(11) . .
C48 C49 C50 121.0(9) . .
C49 C50 C45 118.4(10) . .
C56 C51 C52 120.2(7) . .
C56 C51 P1 122.9(6) . .
C52 C51 P1 116.8(6) . .
C53 C52 C51 119.2(9) . .
C54 C53 C52 120.6(9) . .
C53 C54 C55 120.6(9) . .
C54 C55 C56 120.4(9) . .
C51 C56 C55 118.9(9) . .
C62 C57 C58 119.7(8) . .
C62 C57 P1 119.7(6) . .
C58 C57 P1 120.6(7) . .
C59 C58 C57 120.1(9) . .
C58 C59 C60 119.7(8) . .
C61 C60 C59 121.4(9) . .
C60 C61 C62 119.0(10) . .
C57 C62 C61 120.0(8) . .
N3 C63 C64 178.6(15) . .
N4 C65 C66 174.8(18) . .
C67A O3A C70A 146(2) . .
C68A C67A C69A 107(2) . .
C68A C67A O3A 113(3) . .
C69A C67A O3A 112(2) . .
C71A C70A O3A 105(2) . .
C71B C71A C70A 140(4) 1_556 .
C67B O3B C70B 159(3) . .
C69B C67B O3B 108(3) . .
C69B C67B C68B 101(4) . .
O3B C67B C68B 71.7(18) . .
C67B C69B C68C 136(4) . 2_665
C72B C70B C71B 128(5) . .
C72B C70B O3B 141(5) . .
C71B C70B O3B 87(3) . .
C71A C71B C70B 153(5) 1_554 .
C70C O3C O3C 87(10) 2_665 2_665
C70C O3C C70C 119(9) 2_665 .
O3C O3C C70C 32(4) 2_665 .
C70C O3C C67C 11(9) 2_665 .
O3C O3C C67C 85(6) 2_665 .
C70C O3C C67C 117(5) . .
C70C O3C C71C 41(8) 2_665 2_665
O3C O3C C71C 98(6) 2_665 2_665
C70C O3C C71C 122(4) . 2_665
C67C O3C C71C 52(4) . 2_665
C70C O3C C67C 141(10) 2_665 2_665
O3C O3C C67C 54(4) 2_665 2_665
C70C O3C C67C 23(4) . 2_665
C67C O3C C67C 140(4) . 2_665
C71C O3C C67C 127(5) 2_665 2_665
C70C C67C C72C 101(10) 2_665 2_665
C70C C67C C71C 62(7) 2_665 2_665
C72C C67C C71C 144(10) 2_665 2_665
C70C C67C C68C 89(9) 2_665 .
C72C C67C C68C 114(10) 2_665 .
C71C C67C C68C 40(4) 2_665 .
C70C C67C C69C 102(9) 2_665 .
C72C C67C C69C 17(9) 2_665 .
C71C C67C C69C 129(6) 2_665 .
C68C C67C C69C 97(4) . .
C70C C67C O3C 10(8) 2_665 .
C72C C67C O3C 92(9) 2_665 .
C71C C67C O3C 72(5) 2_665 .
C68C C67C O3C 97(4) . .
C69C C67C O3C 96(4) . .
C70C C67C O3C 43(8) 2_665 2_665
C72C C67C O3C 104(9) 2_665 2_665
C71C C67C O3C 86(4) 2_665 2_665
C68C C67C O3C 124(5) . 2_665
C69C C67C O3C 117(5) . 2_665
O3C C67C O3C 40(4) . 2_665
C71C C68C C67C 72(6) 2_665 .
C71C C68C C70C 53(5) 2_665 2_665
C67C C68C C70C 30(4) . 2_665
C71C C68C C69B 138(9) 2_665 2_665
C67C C68C C69B 100(4) . 2_665
C70C C68C C69B 100(5) 2_665 2_665
C72C C69C C67C 26(10) 2_665 .
C72C C69C C70C 35(10) 2_665 2_665
C67C C69C C70C 26(4) . 2_665
O3C C70C C67C 160(10) 2_665 2_665
O3C C70C C71C 117(10) 2_665 .
C67C C70C C71C 84(9) 2_665 .
O3C C70C C72C 119(10) 2_665 .
C67C C70C C72C 43(8) 2_665 .
C71C C70C C72C 119(5) . .
O3C C70C O3C 61(9) 2_665 .
C67C C70C O3C 113(10) 2_665 .
C71C C70C O3C 116(5) . .
C72C C70C O3C 113(4) . .
O3C C70C C68C 135(10) 2_665 2_665
C67C C70C C68C 61(7) 2_665 2_665
C71C C70C C68C 37(4) . 2_665
C72C C70C C68C 84(5) . 2_665
O3C C70C C68C 150(7) . 2_665
O3C C70C C69C 114(10) 2_665 2_665
C67C C70C C69C 52(7) 2_665 2_665
C71C C70C C69C 115(5) . 2_665
C72C C70C C69C 16(6) . 2_665
O3C C70C C69C 124(6) . 2_665
C68C C70C C69C 77(4) 2_665 2_665
O3C C70C C70C 40(6) 2_665 2_665
C67C C70C C70C 132(10) 2_665 2_665
C71C C70C C70C 120(7) . 2_665
C72C C70C C70C 119(6) . 2_665
O3C C70C C70C 20(3) . 2_665
C68C C70C C70C 157(8) 2_665 2_665
C69C C70C C70C 125(7) 2_665 2_665
C68C C71C C70C 90(7) 2_665 .
C68C C71C C67C 68(6) 2_665 2_665
C70C C71C C67C 34(4) . 2_665
C68C C71C O3C 104(8) 2_665 2_665
C70C C71C O3C 22(4) . 2_665
C67C C71C O3C 57(4) 2_665 2_665
C69C C72C C67C 137(10) 2_665 2_665
C69C C72C C70C 129(10) 2_665 .
C67C C72C C70C 37(5) 2_665 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu O2 1.883(5) .
Cu O1 1.900(6) .
Cu N1 1.928(7) .
Cu N2 1.930(6) .
P1 C51 1.786(7) .
P1 C57 1.787(9) .
P1 C45 1.807(10) .
P1 C22 1.827(8) .
P2 C27 1.792(10) .
P2 C33 1.801(9) .
P2 C39 1.801(8) .
P2 C21 1.816(7) .
O1 C16 1.290(9) .
O2 C1 1.320(10) .
N1 C7 1.274(10) .
N1 C8 1.473(9) .
N2 C10 1.260(10) .
N2 C9 1.475(12) .
C1 C6 1.407(12) .
C1 C2 1.431(10) .
C2 C3 1.396(12) .
C2 C17 1.529(12) .
C3 C4 1.391(12) .
C4 C5 1.378(11) .
C4 C21 1.506(11) .
C5 C6 1.399(12) .
C6 C7 1.436(11) .
C8 C9 1.500(12) .
C10 C11 1.443(12) .
C11 C12 1.417(12) .
C11 C16 1.434(10) .
C12 C13 1.358(12) .
C13 C14 1.413(10) .
C13 C22 1.487(11) .
C14 C15 1.368(12) .
C15 C16 1.430(12) .
C15 C23 1.537(10) .
C17 C19 1.496(13) .
C17 C20 1.527(10) .
C17 C18 1.553(10) .
C23 C24 1.510(14) .
C23 C26 1.520(12) .
C23 C25 1.549(13) .
C27 C32 1.387(13) .
C27 C28 1.397(12) .
C28 C29 1.365(14) .
C29 C30 1.391(17) .
C30 C31 1.368(16) .
C31 C32 1.375(14) .
C33 C34 1.335(13) .
C33 C38 1.423(11) .
C34 C35 1.406(13) .
C35 C36 1.382(12) .
C36 C37 1.402(14) .
C37 C38 1.325(14) .
C39 C40 1.363(12) .
C39 C44 1.404(13) .
C40 C41 1.362(13) .
C41 C42 1.349(16) .
C42 C43 1.390(16) .
C43 C44 1.368(13) .
C45 C46 1.344(13) .
C45 C50 1.409(12) .
C46 C47 1.395(15) .
C47 C48 1.364(14) .
C48 C49 1.348(15) .
C49 C50 1.351(15) .
C51 C56 1.390(12) .
C51 C52 1.400(12) .
C52 C53 1.384(12) .
C53 C54 1.366(15) .
C54 C55 1.373(15) .
C55 C56 1.396(12) .
C57 C62 1.393(13) .
C57 C58 1.391(11) .
C58 C59 1.375(12) .
C59 C60 1.383(15) .
C60 C61 1.375(13) .
C61 C62 1.394(13) .
N3 C63 1.121(14) .
C63 C64 1.48(2) .
N4 C65 1.083(16) .
C65 C66 1.52(2) .
O3A C67A 1.45(3) .
O3A C70A 1.50(3) .
C67A C68A 1.41(3) .
C67A C69A 1.47(3) .
C70A C71A 1.56(3) .
C71A C71B 1.21(4) 1_556
O3B C67B 1.60(4) .
O3B C70B 1.64(5) .
C67B C69B 1.36(4) .
C67B C68B 1.82(3) .
C69B C68C 1.92(8) 2_665
C70B C72B 1.17(4) .
C70B C71B 1.48(4) .
C71B C71A 1.21(4) 1_554
O3C C70C 0.79(8) 2_665
O3C O3C 1.30(11) 2_665
O3C C70C 1.49(4) .
O3C C67C 1.63(5) .
O3C C71C 1.85(11) 2_665
O3C C67C 1.99(11) 2_665
C67C C70C 0.86(9) 2_665
C67C C72C 0.99(11) 2_665
C67C C71C 1.53(11) 2_665
C67C C68C 1.49(5) .
C67C C69C 1.54(5) .
C67C O3C 1.99(11) 2_665
C68C C71C 1.04(9) 2_665
C68C C70C 1.71(10) 2_665
C68C C69B 1.92(8) 2_665
C69C C72C 0.67(12) 2_665
C69C C70C 1.92(11) 2_665
C70C O3C 0.79(8) 2_665
C70C C67C 0.86(9) 2_665
C70C C71C 1.36(5) .
C70C C72C 1.42(4) .
C70C C68C 1.71(10) 2_665
C70C C69C 1.92(11) 2_665
C70C C70C 2.00(12) 2_665
C71C C68C 1.04(9) 2_665
C71C C67C 1.53(11) 2_665
C71C O3C 1.85(11) 2_665
C72C C69C 0.67(12) 2_665
C72C C67C 0.99(11) 2_665
