#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:37:02 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179338 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/35/4323568.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_4323568
loop_
_publ_author_name
'Daniel D. LeCloux'
_publ_section_title
;
 Synthesis and Characterization of a Novel Class of Dicopper(I)
 Bis(carboxylate)-Bridged Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4035
_journal_page_last               4046
_journal_paper_doi               10.1021/ic970302a
_journal_volume                  36
_journal_year                    1997
_chemical_formula_sum            'C74 H73 Cl Cu2 N2 O8 P2'
_chemical_formula_weight         1342.81
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 102.9530(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   41.7699(6)
_cell_length_b                   20.07040(10)
_cell_length_c                   16.2744(2)
_cell_measurement_temperature    188(2)
_cell_volume                     13296.3(3)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      188(2)
_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  0.0300
_diffrn_reflns_av_sigmaI/netI    0.0444
_diffrn_reflns_limit_h_max       55
_diffrn_reflns_limit_h_min       -50
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            39721
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         1.00
_exptl_absorpt_coefficient_mu    0.785
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_description       block
_exptl_crystal_F_000             5600
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.32
_refine_diff_density_max         1.039
_refine_diff_density_min         -1.138
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.031
_refine_ls_goodness_of_fit_obs   1.111
_refine_ls_matrix_type           full
_refine_ls_number_parameters     797
_refine_ls_number_reflns         15154
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_restrained_S_obs      1.111
_refine_ls_R_factor_all          0.0904
_refine_ls_R_factor_obs          0.0567
_refine_ls_shift/esd_max         0.801
_refine_ls_shift/esd_mean        0.113
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0895P)²+21.0039P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1725
_refine_ls_wR_factor_obs         0.1525
_reflns_number_observed          10375
_reflns_number_total             15154
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic970302a_3.cif
_cod_data_source_block           '[Cu2(XDK)(PPh3)2]'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0895P)^2^+21.0039P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0895P)^2^+21.0039P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4323568
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Cu1 Cu 0.148111(10) 0.23683(2) 0.19398(3) 0.04034(12) Uani 1 d . .
Cu2 Cu 0.082642(10) 0.21104(2) 0.25041(3) 0.03776(12) Uani 1 d . .
P1 P 0.18651(2) 0.24322(4) 0.11757(5) 0.0338(2) Uani 1 d . .
P2 P 0.04993(2) 0.15475(4) 0.15294(5) 0.0368(2) Uani 1 d . .
O101 O 0.08394(5) 0.30952(11) 0.25015(14) 0.0391(5) Uani 1 d . .
O102 O 0.12422(6) 0.32178(12) 0.1815(2) 0.0498(6) Uani 1 d . .
O201 O 0.11449(5) 0.16472(12) 0.34261(14) 0.0388(5) Uani 1 d . .
O202 O 0.15087(6) 0.15582(12) 0.2622(2) 0.0497(6) Uani 1 d . .
O103 O 0.08278(6) 0.40313(13) 0.4155(2) 0.0497(6) Uani 1 d . .
O104 O 0.17314(6) 0.44749(13) 0.3157(2) 0.0494(6) Uani 1 d . .
O203 O 0.21307(7) 0.22549(14) 0.4200(2) 0.0620(8) Uani 1 d . .
O204 O 0.12855(7) 0.19830(15) 0.5485(2) 0.0583(7) Uani 1 d . .
N101 N 0.12731(6) 0.42360(13) 0.3626(2) 0.0355(6) Uani 1 d . .
N201 N 0.17210(7) 0.21172(15) 0.4889(2) 0.0401(6) Uani 1 d . .
C101 C 0.09893(8) 0.3412(2) 0.2046(2) 0.0374(7) Uani 1 d . .
C102 C 0.09383(8) 0.4308(2) 0.3622(2) 0.0379(7) Uani 1 d . .
C103 C 0.14376(8) 0.4557(2) 0.3074(2) 0.0409(8) Uani 1 d . .
C104 C 0.06565(11) 0.3878(2) 0.0759(3) 0.0587(10) Uani 1 d . .
H10A H 0.04901(11) 0.3540(2) 0.0789(3) 0.088 Uiso 1 calc R .
H10B H 0.08140(11) 0.3696(2) 0.0453(3) 0.088 Uiso 1 calc R .
H10C H 0.05498(11) 0.4272(2) 0.0463(3) 0.088 Uiso 1 calc R .
C105 C 0.14617(10) 0.5562(2) 0.2214(3) 0.0597(11) Uani 1 d . .
H10D H 0.13355(10) 0.5860(2) 0.1784(3) 0.090 Uiso 1 calc R .
H10E H 0.16425(10) 0.5363(2) 0.2005(3) 0.090 Uiso 1 calc R .
H10F H 0.15508(10) 0.5816(2) 0.2729(3) 0.090 Uiso 1 calc R .
C106 C 0.04502(9) 0.5048(2) 0.3294(3) 0.0549(10) Uani 1 d . .
H10G H 0.03114(9) 0.4686(2) 0.3421(3) 0.082 Uiso 1 calc R .
H10H H 0.03185(9) 0.5346(2) 0.2873(3) 0.082 Uiso 1 calc R .
H10I H 0.05407(9) 0.5300(2) 0.3810(3) 0.082 Uiso 1 calc R .
C107 C 0.08390(8) 0.4075(2) 0.1661(2) 0.0418(8) Uani 1 d . .
C108 C 0.10985(9) 0.4603(2) 0.1599(2) 0.0450(8) Uani 1 d . .
H10J H 0.10010(9) 0.4919(2) 0.1144(2) 0.054 Uiso 1 calc R .
H10K H 0.12844(9) 0.4378(2) 0.1428(2) 0.054 Uiso 1 calc R .
C109 C 0.12361(9) 0.5007(2) 0.2410(2) 0.0442(8) Uani 1 d . .
C110 C 0.09534(9) 0.5304(2) 0.2742(3) 0.0467(8) Uani 1 d . .
H11A H 0.10423(9) 0.5568(2) 0.3256(3) 0.056 Uiso 1 calc R .
H11B H 0.08234(9) 0.5607(2) 0.2313(3) 0.056 Uiso 1 calc R .
C111 C 0.07333(8) 0.4754(2) 0.2945(2) 0.0412(8) Uani 1 d . .
C112 C 0.05870(8) 0.4357(2) 0.2139(2) 0.0448(8) Uani 1 d . .
H11C H 0.04322(8) 0.4649(2) 0.1750(2) 0.054 Uiso 1 calc R .
H11D H 0.04584(8) 0.3981(2) 0.2292(2) 0.054 Uiso 1 calc R .
C201 C 0.13829(8) 0.1376(2) 0.3220(2) 0.0379(7) Uani 1 d . .
C202 C 0.15052(9) 0.1721(2) 0.5227(2) 0.0469(9) Uani 1 d . .
C203 C 0.19829(9) 0.1874(2) 0.4556(2) 0.0467(8) Uani 1 d . .
C204 C 0.14063(11) 0.0170(2) 0.3049(3) 0.0577(10) Uani 1 d . .
H20A H 0.14872(11) 0.0245(2) 0.2536(3) 0.087 Uiso 1 calc R .
H20B H 0.11656(11) 0.0164(2) 0.2907(3) 0.087 Uiso 1 calc R .
H20C H 0.14891(11) -0.0257(2) 0.3300(3) 0.087 Uiso 1 calc R .
C205 C 0.24425(10) 0.1069(3) 0.4849(4) 0.0792(15) Uani 1 d . .
H20D H 0.25188(10) 0.1244(3) 0.4364(4) 0.119 Uiso 1 calc R .
H20E H 0.25041(10) 0.0599(3) 0.4932(4) 0.119 Uiso 1 calc R .
H20F H 0.25440(10) 0.1323(3) 0.5354(4) 0.119 Uiso 1 calc R .
C206 C 0.14391(15) 0.0700(3) 0.6028(3) 0.0795(15) Uani 1 d . .
H20G H 0.14772(15) 0.0219(3) 0.6074(3) 0.119 Uiso 1 calc R .
H20H H 0.12031(15) 0.0790(3) 0.5937(3) 0.119 Uiso 1 calc R .
H20I H 0.15547(15) 0.0918(3) 0.6550(3) 0.119 Uiso 1 calc R .
C207 C 0.15272(9) 0.0734(2) 0.3681(2) 0.0433(8) Uani 1 d . .
C208 C 0.19042(9) 0.0742(2) 0.3892(3) 0.0503(9) Uani 1 d . .
H20J H 0.19839(9) 0.0277(2) 0.3962(3) 0.060 Uiso 1 calc R .
H20K H 0.19787(9) 0.0933(2) 0.3406(3) 0.060 Uiso 1 calc R .
C209 C 0.20646(9) 0.1136(2) 0.4684(3) 0.0534(9) Uani 1 d . .
C210 C 0.19400(11) 0.0868(2) 0.5426(3) 0.0627(11) Uani 1 d . .
H21A H 0.20522(11) 0.1100(2) 0.5949(3) 0.075 Uiso 1 calc R .
H21B H 0.19902(11) 0.0387(2) 0.5497(3) 0.075 Uiso 1 calc R .
C211 C 0.15682(10) 0.0975(2) 0.5279(2) 0.0550(10) Uani 1 d . .
C212 C 0.13961(10) 0.0601(2) 0.4475(2) 0.0503(9) Uani 1 d . .
H21C H 0.14129(10) 0.0117(2) 0.4594(2) 0.060 Uiso 1 calc R .
H21D H 0.11599(10) 0.0719(2) 0.4349(2) 0.060 Uiso 1 calc R .
C301 C 0.14932(7) 0.3177(2) 0.4267(2) 0.0368(7) Uani 1 d . .
H30A H 0.13742(7) 0.2947(2) 0.3784(2) 0.044 Uiso 1 calc R .
C302 C 0.16868(8) 0.2827(2) 0.4929(2) 0.0408(8) Uani 1 d . .
C303 C 0.18610(9) 0.3161(2) 0.5650(2) 0.0493(9) Uani 1 d . .
C304 C 0.18345(9) 0.3846(2) 0.5671(2) 0.0538(10) Uani 1 d . .
H30B H 0.19512(9) 0.4076(2) 0.6156(2) 0.065 Uiso 1 calc R .
C305 C 0.16449(8) 0.4214(2) 0.5016(2) 0.0450(8) Uani 1 d . .
C306 C 0.14742(7) 0.3866(2) 0.4315(2) 0.0370(7) Uani 1 d . .
C307 C 0.20752(11) 0.2778(3) 0.6369(3) 0.0666(12) Uani 1 d . .
H30C H 0.20619(11) 0.2301(3) 0.6238(3) 0.100 Uiso 1 calc R .
H30D H 0.19990(11) 0.2857(3) 0.6888(3) 0.100 Uiso 1 calc R .
H30E H 0.23033(11) 0.2927(3) 0.6446(3) 0.100 Uiso 1 calc R .
C308 C 0.16324(10) 0.4966(2) 0.5053(3) 0.0610(11) Uani 1 d . .
H30F H 0.17671(10) 0.5120(2) 0.5592(3) 0.092 Uiso 1 calc R .
H30G H 0.14047(10) 0.5110(2) 0.5003(3) 0.092 Uiso 1 calc R .
H30H H 0.17174(10) 0.5155(2) 0.4589(3) 0.092 Uiso 1 calc R .
C1 C 0.04562(8) 0.0663(2) 0.1745(2) 0.0422(8) Uani 1 d . .
C2 C 0.04134(11) 0.0167(2) 0.1139(3) 0.0588(10) Uani 1 d . .
H2A H 0.04013(11) 0.0280(2) 0.0566(3) 0.071 Uiso 1 calc R .
C3 C 0.03881(14) -0.0497(2) 0.1365(3) 0.0739(13) Uani 1 d . .
H3A H 0.03662(14) -0.0836(2) 0.0948(3) 0.089 Uiso 1 calc R .
C4 C 0.03947(13) -0.0662(2) 0.2179(4) 0.0761(14) Uani 1 d . .
H4A H 0.03715(13) -0.1115(2) 0.2326(4) 0.091 Uiso 1 calc R .
C5 C 0.04347(12) -0.0180(2) 0.2785(3) 0.0691(12) Uani 1 d . .
H5A H 0.04380(12) -0.0297(2) 0.3352(3) 0.083 Uiso 1 calc R .
C6 C 0.04705(10) 0.0482(2) 0.2573(3) 0.0551(10) Uani 1 d . .
H6A H 0.05052(10) 0.0813(2) 0.3001(3) 0.066 Uiso 1 calc R .
C7 C 0.06388(8) 0.1544(2) 0.0545(2) 0.0420(8) Uani 1 d . .
C8 C 0.04583(11) 0.1810(2) -0.0196(3) 0.0622(11) Uani 1 d . .
H8A H 0.02469(11) 0.1994(2) -0.0218(3) 0.075 Uiso 1 calc R .
C9 C 0.05886(14) 0.1807(3) -0.0911(3) 0.082(2) Uani 1 d . .
H9A H 0.04677(14) 0.2003(3) -0.1418(3) 0.099 Uiso 1 calc R .
C10 C 0.08913(14) 0.1523(3) -0.0896(4) 0.0757(15) Uani 1 d . .
H10L H 0.09740(14) 0.1507(3) -0.1394(4) 0.091 Uiso 1 calc R .
C11 C 0.10686(11) 0.1268(2) -0.0166(3) 0.0673(13) Uani 1 d . .
H11E H 0.12784(11) 0.1080(2) -0.0151(3) 0.081 Uiso 1 calc R .
C12 C 0.09490(10) 0.1278(2) 0.0559(3) 0.0556(10) Uani 1 d . .
H12A H 0.10781(10) 0.1103(2) 0.1069(3) 0.067 Uiso 1 calc R .
C13 C 0.00800(8) 0.1856(2) 0.1249(2) 0.0372(7) Uani 1 d . .
C14 C 0.00239(9) 0.2505(2) 0.1460(3) 0.0508(9) Uani 1 d . .
H14A H 0.02019(9) 0.2774(2) 0.1743(3) 0.061 Uiso 1 calc R .
C15 C -0.02941(10) 0.2767(2) 0.1258(3) 0.0593(11) Uani 1 d . .
H15A H -0.03313(10) 0.3214(2) 0.1406(3) 0.071 Uiso 1 calc R .
C16 C -0.05522(9) 0.2385(2) 0.0850(2) 0.0519(9) Uani 1 d . .
H16A H -0.07677(9) 0.2566(2) 0.0713(2) 0.062 Uiso 1 calc R .
C17 C -0.04996(9) 0.1740(2) 0.0639(3) 0.0550(10) Uani 1 d . .
H17A H -0.06789(9) 0.1474(2) 0.0357(3) 0.066 Uiso 1 calc R .
C18 C -0.01838(9) 0.1473(2) 0.0836(2) 0.0485(9) Uani 1 d . .
H18A H -0.01488(9) 0.1025(2) 0.0687(2) 0.058 Uiso 1 calc R .
C19 C 0.17239(8) 0.2432(2) 0.0022(2) 0.0397(7) Uani 1 d . .
C20 C 0.18552(9) 0.2027(2) -0.0510(2) 0.0491(9) Uani 1 d . .
H20L H 0.20255(9) 0.1722(2) -0.0275(2) 0.059 Uiso 1 calc R .
C21 C 0.17422(11) 0.2058(3) -0.1377(3) 0.0639(12) Uani 1 d . .
H21E H 0.18346(11) 0.1776(3) -0.1731(3) 0.077 Uiso 1 calc R .
C22 C 0.14973(13) 0.2496(3) -0.1724(3) 0.0735(14) Uani 1 d . .
H22A H 0.14228(13) 0.2523(3) -0.2319(3) 0.088 Uiso 1 calc R .
C23 C 0.13596(12) 0.2895(2) -0.1210(3) 0.0713(14) Uani 1 d . .
H23A H 0.11886(12) 0.3196(2) -0.1452(3) 0.086 Uiso 1 calc R .
C24 C 0.14699(10) 0.2863(2) -0.0330(3) 0.0554(10) Uani 1 d . .
H24A H 0.13711(10) 0.3134(2) 0.0023(3) 0.066 Uiso 1 calc R .
C25 C 0.21057(8) 0.3194(2) 0.1363(2) 0.0360(7) Uani 1 d . .
C26 C 0.21516(9) 0.3492(2) 0.2147(2) 0.0500(9) Uani 1 d . .
H26A H 0.20534(9) 0.3304(2) 0.2567(2) 0.060 Uiso 1 calc R .
C27 C 0.23416(11) 0.4066(2) 0.2321(3) 0.0627(11) Uani 1 d . .
H27A H 0.23777(11) 0.4262(2) 0.2865(3) 0.075 Uiso 1 calc R .
C28 C 0.24772(10) 0.4350(2) 0.1710(3) 0.0560(10) Uani 1 d . .
H28A H 0.26038(10) 0.4746(2) 0.1831(3) 0.067 Uiso 1 calc R .
C29 C 0.24304(9) 0.4064(2) 0.0922(3) 0.0503(9) Uani 1 d . .
H29A H 0.25249(9) 0.4261(2) 0.0501(3) 0.060 Uiso 1 calc R .
C30 C 0.22457(9) 0.3490(2) 0.0748(2) 0.0440(8) Uani 1 d . .
H30I H 0.22132(9) 0.3293(2) 0.0205(2) 0.053 Uiso 1 calc R .
C31 C 0.21765(7) 0.17802(15) 0.1361(2) 0.0318(6) Uani 1 d . .
C32 C 0.20808(9) 0.1142(2) 0.1543(2) 0.0409(8) Uani 1 d . .
H32A H 0.18612(9) 0.1065(2) 0.1589(2) 0.049 Uiso 1 calc R .
C33 C 0.23024(9) 0.0621(2) 0.1656(2) 0.0443(8) Uani 1 d . .
H33A H 0.22331(9) 0.0187(2) 0.1769(2) 0.053 Uiso 1 calc R .
C34 C 0.26243(9) 0.0729(2) 0.1607(2) 0.0461(8) Uani 1 d . .
H34A H 0.27755(9) 0.0368(2) 0.1683(2) 0.055 Uiso 1 calc R .
C35 C 0.27264(9) 0.1365(2) 0.1446(2) 0.0455(8) Uani 1 d . .
H35A H 0.29484(9) 0.1442(2) 0.1421(2) 0.055 Uiso 1 calc R .
C36 C 0.25028(8) 0.1884(2) 0.1323(2) 0.0400(7) Uani 1 d . .
H36A H 0.25729(8) 0.2318(2) 0.1210(2) 0.048 Uiso 1 calc R .
C37 C 0.03485(15) 0.3646(3) 0.5924(4) 0.088(2) Uani 1 d . .
C38 C 0.0174(2) 0.3283(5) 0.6398(5) 0.128(3) Uani 1 d . .
C39 C 0.0335(3) 0.2606(6) 0.6817(8) 0.182(4) Uiso 1 d . .
C40 C 0.0682(2) 0.2395(6) 0.6721(5) 0.162(4) Uani 1 d . .
C41 C 0.0800(2) 0.2896(3) 0.6274(4) 0.091(2) Uani 1 d . .
C42 C 0.06624(12) 0.3456(3) 0.5843(3) 0.0728(13) Uani 1 d . .
Cl1 Cl 0.01664(5) 0.43288(9) 0.54340(14) 0.1258(7) Uani 1 d . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
_geom_angle_publ_flag
O202 Cu1 O102 138.07(10) . . ?
O202 Cu1 P1 113.79(7) . . ?
O102 Cu1 P1 107.66(8) . . ?
O202 Cu1 Cu2 68.84(7) . . ?
O102 Cu1 Cu2 73.46(7) . . ?
P1 Cu1 Cu2 163.06(3) . . ?
O101 Cu2 O201 116.93(10) . . ?
O101 Cu2 P2 122.21(7) . . ?
O201 Cu2 P2 120.80(7) . . ?
O101 Cu2 Cu1 78.88(6) . . ?
O201 Cu2 Cu1 79.51(6) . . ?
P2 Cu2 Cu1 108.79(3) . . ?
C25 P1 C31 103.24(14) . . ?
C25 P1 C19 102.14(15) . . ?
C31 P1 C19 102.85(15) . . ?
C25 P1 Cu1 113.11(10) . . ?
C31 P1 Cu1 116.12(10) . . ?
C19 P1 Cu1 117.44(11) . . ?
C13 P2 C7 105.1(2) . . ?
C13 P2 C1 104.4(2) . . ?
C7 P2 C1 103.3(2) . . ?
C13 P2 Cu2 114.90(11) . . ?
C7 P2 Cu2 111.85(11) . . ?
C1 P2 Cu2 116.10(12) . . ?
C101 O101 Cu2 122.0(2) . . ?
C101 O102 Cu1 132.8(2) . . ?
C201 O201 Cu2 116.0(2) . . ?
C201 O202 Cu1 134.2(2) . . ?
C103 N101 C102 125.5(3) . . ?
C103 N101 C306 116.7(3) . . ?
C102 N101 C306 117.4(3) . . ?
C202 N201 C203 125.1(3) . . ?
C202 N201 C302 117.8(3) . . ?
C203 N201 C302 117.0(3) . . ?
O101 C101 O102 125.8(3) . . ?
O101 C101 C107 118.0(3) . . ?
O102 C101 C107 116.0(3) . . ?
O103 C102 N101 119.4(3) . . ?
O103 C102 C111 123.2(3) . . ?
N101 C102 C111 117.4(3) . . ?
O104 C103 N101 119.6(3) . . ?
O104 C103 C109 123.2(3) . . ?
N101 C103 C109 117.3(3) . . ?
C108 C107 C101 113.1(3) . . ?
C108 C107 C104 108.6(3) . . ?
C101 C107 C104 103.6(3) . . ?
C108 C107 C112 110.4(3) . . ?
C101 C107 C112 111.8(3) . . ?
C104 C107 C112 108.9(3) . . ?
C107 C108 C109 116.1(3) . . ?
C103 C109 C110 109.3(3) . . ?
C103 C109 C105 108.2(3) . . ?
C110 C109 C105 110.5(3) . . ?
C103 C109 C108 109.7(3) . . ?
C110 C109 C108 109.8(3) . . ?
C105 C109 C108 109.4(3) . . ?
C111 C110 C109 110.3(3) . . ?
C110 C111 C102 108.4(3) . . ?
C110 C111 C112 109.6(3) . . ?
C102 C111 C112 111.2(3) . . ?
C110 C111 C106 110.7(3) . . ?
C102 C111 C106 108.1(3) . . ?
C112 C111 C106 108.8(3) . . ?
C111 C112 C107 115.6(3) . . ?
O201 C201 O202 125.4(3) . . ?
O201 C201 C207 118.8(3) . . ?
O202 C201 C207 115.6(3) . . ?
O204 C202 N201 119.5(4) . . ?
O204 C202 C211 123.0(4) . . ?
N201 C202 C211 117.5(3) . . ?
O203 C203 N201 119.3(3) . . ?
O203 C203 C209 123.8(3) . . ?
N201 C203 C209 116.9(3) . . ?
C212 C207 C208 110.9(3) . . ?
C212 C207 C204 108.1(3) . . ?
C208 C207 C204 108.9(3) . . ?
C212 C207 C201 112.3(3) . . ?
C208 C207 C201 111.6(3) . . ?
C204 C207 C201 104.8(3) . . ?
C209 C208 C207 115.3(3) . . ?
C210 C209 C203 110.3(3) . . ?
C210 C209 C208 108.9(4) . . ?
C203 C209 C208 110.1(3) . . ?
C210 C209 C205 110.5(4) . . ?
C203 C209 C205 107.2(4) . . ?
C208 C209 C205 109.8(3) . . ?
C209 C210 C211 110.0(3) . . ?
C202 C211 C210 107.7(4) . . ?
C202 C211 C206 108.1(3) . . ?
C210 C211 C206 110.4(4) . . ?
C202 C211 C212 113.0(3) . . ?
C210 C211 C212 109.1(3) . . ?
C206 C211 C212 108.6(4) . . ?
C207 C212 C211 116.4(3) . . ?
C302 C301 C306 119.5(3) . . ?
C301 C302 C303 120.8(3) . . ?
C301 C302 N201 121.0(3) . . ?
C303 C302 N201 118.2(3) . . ?
C304 C303 C302 117.7(4) . . ?
C304 C303 C307 121.6(4) . . ?
C302 C303 C307 120.7(4) . . ?
C303 C304 C305 123.0(3) . . ?
C306 C305 C304 117.5(3) . . ?
C306 C305 C308 121.3(4) . . ?
C304 C305 C308 121.2(3) . . ?
C301 C306 C305 121.4(3) . . ?
C301 C306 N101 119.9(3) . . ?
C305 C306 N101 118.7(3) . . ?
C2 C1 C6 118.4(4) . . ?
C2 C1 P2 124.4(3) . . ?
C6 C1 P2 117.2(3) . . ?
C1 C2 C3 120.4(4) . . ?
C4 C3 C2 120.3(4) . . ?
C3 C4 C5 120.2(4) . . ?
C4 C5 C6 120.1(4) . . ?
C1 C6 C5 120.6(4) . . ?
C8 C7 C12 119.0(4) . . ?
C8 C7 P2 123.2(3) . . ?
C12 C7 P2 117.8(3) . . ?
C7 C8 C9 119.4(4) . . ?
C10 C9 C8 121.0(5) . . ?
C11 C10 C9 119.4(4) . . ?
C10 C11 C12 120.9(4) . . ?
C11 C12 C7 120.3(4) . . ?
C14 C13 C18 118.8(3) . . ?
C14 C13 P2 117.8(3) . . ?
C18 C13 P2 123.3(3) . . ?
C13 C14 C15 120.2(4) . . ?
C16 C15 C14 120.4(4) . . ?
C15 C16 C17 119.9(4) . . ?
C16 C17 C18 120.2(4) . . ?
C13 C18 C17 120.5(4) . . ?
C20 C19 C24 118.7(4) . . ?
C20 C19 P1 123.8(3) . . ?
C24 C19 P1 117.5(3) . . ?
C19 C20 C21 121.1(4) . . ?
C22 C21 C20 120.1(5) . . ?
C21 C22 C23 119.9(4) . . ?
C22 C23 C24 120.5(4) . . ?
C19 C24 C23 119.7(4) . . ?
C26 C25 C30 118.9(3) . . ?
C26 C25 P1 118.4(3) . . ?
C30 C25 P1 122.7(3) . . ?
C25 C26 C27 120.0(3) . . ?
C28 C27 C26 120.4(4) . . ?
C27 C28 C29 120.3(4) . . ?
C28 C29 C30 119.6(3) . . ?
C29 C30 C25 120.8(3) . . ?
C32 C31 C36 118.5(3) . . ?
C32 C31 P1 117.8(2) . . ?
C36 C31 P1 123.7(2) . . ?
C33 C32 C31 120.6(3) . . ?
C32 C33 C34 120.4(3) . . ?
C33 C34 C35 119.9(3) . . ?
C36 C35 C34 119.6(3) . . ?
C35 C36 C31 121.0(3) . . ?
C38 C37 C42 122.1(6) . . ?
C38 C37 Cl1 117.1(6) . . ?
C42 C37 Cl1 120.7(5) . . ?
C37 C38 C39 117.5(8) . . ?
C40 C39 C38 120.2(10) . . ?
C41 C40 C39 107.7(10) . . ?
C42 C41 C40 134.1(8) . . ?
C41 C42 C37 117.7(6) . . ?
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 O202 1.957(2) . ?
Cu1 O102 1.963(2) . ?
Cu1 P1 2.2427(9) . ?
Cu1 Cu2 3.1170(6) . ?
Cu2 O101 1.977(2) . ?
Cu2 O201 1.998(2) . ?
Cu2 P2 2.1652(9) . ?
P1 C25 1.817(3) . ?
P1 C31 1.822(3) . ?
P1 C19 1.838(4) . ?
P2 C13 1.816(3) . ?
P2 C7 1.823(4) . ?
P2 C1 1.826(4) . ?
O101 C101 1.247(4) . ?
O102 C101 1.260(4) . ?
O201 C201 1.243(4) . ?
O202 C201 1.260(4) . ?
O103 C102 1.206(4) . ?
O104 C103 1.215(4) . ?
O203 C203 1.209(5) . ?
O204 C202 1.212(4) . ?
N101 C103 1.403(4) . ?
N101 C102 1.405(4) . ?
N101 C306 1.447(4) . ?
N201 C202 1.404(5) . ?
N201 C203 1.412(4) . ?
N201 C302 1.435(5) . ?
C101 C107 1.542(5) . ?
C102 C111 1.526(5) . ?
C103 C109 1.512(5) . ?
C104 C107 1.547(5) . ?
C105 C109 1.536(5) . ?
C106 C111 1.540(5) . ?
C107 C108 1.536(5) . ?
C107 C112 1.550(5) . ?
C108 C109 1.546(5) . ?
C109 C110 1.526(5) . ?
C110 C111 1.519(5) . ?
C111 C112 1.539(5) . ?
C201 C207 1.545(5) . ?
C202 C211 1.518(6) . ?
C203 C209 1.525(5) . ?
C204 C207 1.536(5) . ?
C205 C209 1.546(5) . ?
C206 C211 1.541(5) . ?
C207 C212 1.534(5) . ?
C207 C208 1.535(5) . ?
C208 C209 1.532(6) . ?
C209 C210 1.517(6) . ?
C210 C211 1.532(6) . ?
C211 C212 1.541(6) . ?
C301 C302 1.383(5) . ?
C301 C306 1.388(5) . ?
C302 C303 1.405(5) . ?
C303 C304 1.381(6) . ?
C303 C307 1.513(5) . ?
C304 C305 1.390(6) . ?
C305 C306 1.390(5) . ?
C305 C308 1.511(5) . ?
C1 C2 1.385(5) . ?
C1 C6 1.385(5) . ?
C2 C3 1.392(6) . ?
C3 C4 1.361(7) . ?
C4 C5 1.365(7) . ?
C5 C6 1.389(6) . ?
C7 C8 1.379(6) . ?
C7 C12 1.397(5) . ?
C8 C9 1.391(6) . ?
C9 C10 1.382(7) . ?
C10 C11 1.352(7) . ?
C11 C12 1.380(6) . ?
C13 C14 1.381(5) . ?
C13 C18 1.387(5) . ?
C14 C15 1.398(5) . ?
C15 C16 1.369(6) . ?
C16 C17 1.370(6) . ?
C17 C18 1.393(5) . ?
C19 C20 1.387(5) . ?
C19 C24 1.388(5) . ?
C20 C21 1.386(5) . ?
C21 C22 1.370(7) . ?
C22 C23 1.374(7) . ?
C23 C24 1.405(6) . ?
C25 C26 1.383(5) . ?
C25 C30 1.399(4) . ?
C26 C27 1.392(5) . ?
C27 C28 1.374(6) . ?
C28 C29 1.379(5) . ?
C29 C30 1.381(5) . ?
C31 C32 1.393(4) . ?
C31 C36 1.394(4) . ?
C32 C33 1.381(5) . ?
C33 C34 1.382(5) . ?
C34 C35 1.389(5) . ?
C35 C36 1.384(5) . ?
C37 C38 1.380(8) . ?
C37 C42 1.400(7) . ?
C37 Cl1 1.680(6) . ?
C38 C39 1.599(14) . ?
C39 C40 1.549(15) . ?
C40 C41 1.394(9) . ?
C41 C42 1.381(8) . ?
