#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:31:19 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179794 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/90/7009070.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_7009070
loop_
_publ_author_name
'Bowmaker, Graham A.'
'Hanna, John V.'
'Healy, Peter C.'
'Reid, Jason C.'
'Rickard, Clifton E. F.'
'White, Allan H.'
_publ_section_title
;
 Crystal structures and vibrational and solid-state (CPMAS) NMR
 spectroscopic studies in the tris(triphenylphosphine)-copper(I) and
 -silver(I) formate systems
;
_journal_issue                   5
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              753
_journal_paper_doi               10.1039/a908427d
_journal_year                    2000
_chemical_formula_sum            'C56 H48 Cu O4 P3'
_chemical_formula_weight         941.39
_chemical_name_systematic
; 
 [Cu(PPh3)3O2CH].HCO2H  
;
_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                 95.690(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.716(2)
_cell_length_b                   22.220(4)
_cell_length_c                   13.616(2)
_cell_measurement_temperature    203(2)
_cell_volume                     4731.4(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      203(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Siemens SMART CCD'
_diffrn_measurement_method       multi-scan
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0508
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9607
_diffrn_reflns_theta_full        26.38
_diffrn_reflns_theta_max         26.38
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    0.610
_exptl_absorpt_correction_T_max  0.8877
_exptl_absorpt_correction_T_min  0.8058
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragmnent
_exptl_crystal_F_000             1960
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.027
_refine_diff_density_min         -0.771
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     534
_refine_ls_number_reflns         9607
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.0884
_refine_ls_R_factor_gt           0.0635
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0509P)²+10.0672P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1392
_refine_ls_wR_factor_ref         0.1554
_reflns_number_gt                7460
_reflns_number_total             9607
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            a908427d.txt
_cod_data_source_block           a1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0509P)^2^+10.0672P] 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^)+(0.0509P)^2^+10.0672P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7009070
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu Cu 0.24414(3) 0.140956(19) 0.11307(3) 0.02767(13) Uani 1 d . . .
P1 P 0.28479(6) 0.15294(4) -0.04462(7) 0.0295(2) Uani 1 d . . .
P2 P 0.34732(6) 0.17513(4) 0.23489(7) 0.0288(2) Uani 1 d . . .
P3 P 0.10276(6) 0.15963(4) 0.14206(7) 0.0254(2) Uani 1 d . . .
O1 O 0.24688(19) 0.04997(12) 0.1506(2) 0.0455(7) Uani 1 d . . .
O2 O 0.3013(2) -0.04057(15) 0.1729(3) 0.0637(10) Uani 1 d . . .
C1 C 0.2897(3) 0.00967(19) 0.1296(3) 0.0401(10) Uani 1 d . . .
H1 H 0.3192 0.0154 0.0736 0.048 Uiso 1 calc R . .
C11 C 0.2426(3) 0.1001(2) -0.1406(4) 0.023(6) Uiso 0.50 d PG A 1
C12 C 0.1723(3) 0.0648(2) -0.1246(3) 0.0297(16) Uiso 0.50 d PG A 1
H12A H 0.1485 0.0670 -0.0641 0.036 Uiso 0.50 calc PR A 1
C13 C 0.1372(3) 0.0263(2) -0.1982(4) 0.045(2) Uiso 0.50 d PG A 1
H13A H 0.0896 0.0024 -0.1874 0.054 Uiso 0.50 calc PR A 1
C14 C 0.1724(4) 0.0230(3) -0.2878(4) 0.042(2) Uiso 0.50 d PG A 1
H14A H 0.1487 -0.0030 -0.3375 0.050 Uiso 0.50 calc PR A 1
C15 C 0.2427(4) 0.0583(3) -0.3037(4) 0.050(6) Uiso 0.50 d PG A 1
H15A H 0.2666 0.0562 -0.3643 0.060 Uiso 0.50 calc PR A 1
C16 C 0.2778(4) 0.0969(3) -0.2301(5) 0.032(2) Uiso 0.50 d PG A 1
H16A H 0.3254 0.1208 -0.2409 0.038 Uiso 0.50 calc PR A 1
C11' C 0.2452(5) 0.0984(3) -0.1433(5) 0.049(9) Uiso 0.50 d PG A 2
C12' C 0.2089(5) 0.0456(3) -0.1119(4) 0.064(3) Uiso 0.50 d PG A 2
H12B H 0.2001 0.0407 -0.0451 0.077 Uiso 0.50 calc PR A 2
C13' C 0.1855(5) 0.0001(3) -0.1793(5) 0.083(4) Uiso 0.50 d PG A 2
H13B H 0.1609 -0.0355 -0.1580 0.099 Uiso 0.50 calc PR A 2
C14' C 0.1984(5) 0.0074(3) -0.2781(5) 0.060(3) Uiso 0.50 d PG A 2
H14B H 0.1826 -0.0234 -0.3237 0.072 Uiso 0.50 calc PR A 2
C15' C 0.2348(5) 0.0602(3) -0.3095(4) 0.046(6) Uiso 0.50 d PG A 2
H15B H 0.2435 0.0651 -0.3764 0.055 Uiso 0.50 calc PR A 2
C16' C 0.2581(5) 0.1057(3) -0.2422(6) 0.036(2) Uiso 0.50 d PG A 2
H16B H 0.2827 0.1413 -0.2634 0.044 Uiso 0.50 calc PR A 2
C121 C 0.4001(2) 0.14537(18) -0.0493(3) 0.0330(8) Uani 1 d . . .
C122 C 0.4550(3) 0.1938(2) -0.0290(3) 0.0434(10) Uani 1 d . . .
H12C H 0.4325 0.2320 -0.0174 0.052 Uiso 1 calc R . .
C123 C 0.5430(3) 0.1859(2) -0.0256(4) 0.0569(13) Uani 1 d . . .
H12D H 0.5795 0.2191 -0.0128 0.068 Uiso 1 calc R . .
C124 C 0.5769(3) 0.1304(3) -0.0409(4) 0.0595(14) Uani 1 d . . .
H12E H 0.6365 0.1254 -0.0383 0.071 Uiso 1 calc R . .
C125 C 0.5232(3) 0.0815(2) -0.0601(4) 0.0557(12) Uani 1 d . . .
H12F H 0.5464 0.0433 -0.0703 0.067 Uiso 1 calc R . .
C126 C 0.4359(3) 0.08888(19) -0.0642(3) 0.0428(10) Uani 1 d . . .
H12G H 0.3998 0.0555 -0.0773 0.051 Uiso 1 calc R . .
C131 C 0.2619(2) 0.22729(17) -0.0993(3) 0.0330(8) Uani 1 d . . .
C132 C 0.2054(3) 0.26433(19) -0.0564(3) 0.0444(10) Uani 1 d . . .
H13C H 0.1804 0.2509 -0.0005 0.053 Uiso 1 calc R . .
C133 C 0.1850(3) 0.3209(2) -0.0943(4) 0.0615(14) Uani 1 d . . .
H13D H 0.1464 0.3455 -0.0642 0.074 Uiso 1 calc R . .
C134 C 0.2213(3) 0.3412(2) -0.1760(4) 0.0641(15) Uani 1 d . . .
H13E H 0.2075 0.3797 -0.2018 0.077 Uiso 1 calc R . .
C135 C 0.2772(4) 0.3054(2) -0.2195(4) 0.0600(14) Uani 1 d . . .
H13F H 0.3012 0.3192 -0.2759 0.072 Uiso 1 calc R . .
C136 C 0.2991(3) 0.2485(2) -0.1813(3) 0.0502(11) Uani 1 d . . .
H13G H 0.3389 0.2246 -0.2109 0.060 Uiso 1 calc R . .
C211 C 0.4284(2) 0.11922(17) 0.2778(3) 0.0361(9) Uani 1 d . . .
C212 C 0.4708(3) 0.0899(2) 0.2075(4) 0.0588(14) Uani 1 d . . .
H21A H 0.4564 0.0979 0.1401 0.071 Uiso 1 calc R . .
C213 C 0.5351(3) 0.0482(3) 0.2366(5) 0.0767(19) Uani 1 d . . .
H21B H 0.5646 0.0290 0.1887 0.092 Uiso 1 calc R . .
C214 C 0.5554(3) 0.0353(2) 0.3347(5) 0.0696(17) Uani 1 d . . .
H21C H 0.5978 0.0066 0.3537 0.083 Uiso 1 calc R . .
C215 C 0.5141(3) 0.0642(2) 0.4049(4) 0.0633(15) Uani 1 d . . .
H21D H 0.5287 0.0559 0.4721 0.076 Uiso 1 calc R . .
C216 C 0.4504(3) 0.1059(2) 0.3764(4) 0.0503(11) Uani 1 d . . .
H21E H 0.4218 0.1253 0.4249 0.060 Uiso 1 calc R . .
C221 C 0.3047(2) 0.19689(18) 0.3499(3) 0.0328(8) Uani 1 d . . .
C222 C 0.2542(3) 0.1545(2) 0.3933(3) 0.0446(10) Uani 1 d . . .
H22A H 0.2438 0.1167 0.3635 0.054 Uiso 1 calc R . .
C223 C 0.2194(3) 0.1685(3) 0.4805(4) 0.0596(14) Uani 1 d . . .
H22B H 0.1858 0.1398 0.5098 0.071 Uiso 1 calc R . .
C224 C 0.2337(3) 0.2238(3) 0.5240(3) 0.0611(15) Uani 1 d . . .
H22C H 0.2108 0.2327 0.5835 0.073 Uiso 1 calc R . .
C225 C 0.2816(3) 0.2659(3) 0.4805(3) 0.0561(13) Uani 1 d . . .
H22D H 0.2902 0.3041 0.5097 0.067 Uiso 1 calc R . .
C226 C 0.3174(3) 0.2528(2) 0.3938(3) 0.0409(10) Uani 1 d . . .
H22E H 0.3504 0.2819 0.3649 0.049 Uiso 1 calc R . .
C231 C 0.4115(2) 0.23989(17) 0.2047(3) 0.0300(8) Uani 1 d . . .
C232 C 0.3704(3) 0.28760(18) 0.1531(3) 0.0366(9) Uani 1 d . . .
H23A H 0.3109 0.2864 0.1372 0.044 Uiso 1 calc R . .
C233 C 0.4169(3) 0.3370(2) 0.1250(3) 0.0447(10) Uani 1 d . . .
H23B H 0.3886 0.3694 0.0917 0.054 Uiso 1 calc R . .
C234 C 0.5047(3) 0.3382(2) 0.1463(3) 0.0494(11) Uani 1 d . . .
H23C H 0.5363 0.3708 0.1252 0.059 Uiso 1 calc R . .
C235 C 0.5460(3) 0.2917(2) 0.1984(3) 0.0480(11) Uani 1 d . . .
H23D H 0.6057 0.2931 0.2137 0.058 Uiso 1 calc R . .
C236 C 0.5000(2) 0.24263(19) 0.2283(3) 0.0367(9) Uani 1 d . . .
H23E H 0.5285 0.2113 0.2644 0.044 Uiso 1 calc R . .
C311 C 0.0651(2) 0.12731(16) 0.2537(3) 0.0286(8) Uani 1 d . . .
C312 C 0.0910(3) 0.06963(18) 0.2822(3) 0.0383(9) Uani 1 d . . .
H31A H 0.1308 0.0492 0.2471 0.046 Uiso 1 calc R . .
C313 C 0.0588(3) 0.04179(19) 0.3621(3) 0.0452(10) Uani 1 d . . .
H31B H 0.0765 0.0026 0.3805 0.054 Uiso 1 calc R . .
C314 C 0.0014(3) 0.0715(2) 0.4140(3) 0.0495(11) Uani 1 d . . .
H31C H -0.0202 0.0526 0.4681 0.059 Uiso 1 calc R . .
C315 C -0.0248(4) 0.1286(2) 0.3873(3) 0.0629(15) Uani 1 d . . .
H31D H -0.0644 0.1487 0.4230 0.076 Uiso 1 calc R . .
C316 C 0.0074(3) 0.1569(2) 0.3071(3) 0.0505(12) Uani 1 d . . .
H31E H -0.0103 0.1962 0.2893 0.061 Uiso 1 calc R . .
C31 C 0.0254(2) 0.12736(16) 0.0470(3) 0.0297(8) Uiso 0.50 d P B 3
C32 C 0.0382(6) 0.1279(4) -0.0505(7) 0.046(2) Uiso 0.50 d P B 3
H32A H 0.0869 0.1474 -0.0700 0.055 Uiso 0.50 calc PR B 3
C33 C -0.0189(7) 0.1004(5) -0.1232(9) 0.060(3) Uiso 0.50 d P B 3
H33A H -0.0065 0.1018 -0.1893 0.072 Uiso 0.50 calc PR B 3
C34 C -0.0832(4) 0.0750(3) -0.1036(4) 0.0671(14) Uiso 0.50 d P B 3
H34A H -0.1144 0.0510 -0.1514 0.080 Uiso 0.50 calc PR B 3
C35 C -0.1133(6) 0.0819(4) -0.0027(7) 0.048(2) Uiso 0.50 d P B 3
H35A H -0.1686 0.0704 0.0104 0.058 Uiso 0.50 calc PR B 3
C36 C -0.0550(5) 0.1063(4) 0.0706(6) 0.0415(19) Uiso 0.50 d P B 3
H36A H -0.0692 0.1087 0.1359 0.050 Uiso 0.50 calc PR B 3
C31' C 0.0254(2) 0.12736(16) 0.0470(3) 0.0297(8) Uiso 0.50 d P B 4
C32' C 0.0127(5) 0.1533(4) -0.0428(5) 0.0275(15) Uiso 0.50 d P B 4
H32B H 0.0395 0.1902 -0.0542 0.033 Uiso 0.50 calc PR B 4
C33' C -0.0395(5) 0.1262(4) -0.1189(6) 0.0283(16) Uiso 0.50 d P B 4
H33B H -0.0446 0.1437 -0.1820 0.034 Uiso 0.50 calc PR B 4
C34' C -0.0832(4) 0.0750(3) -0.1036(4) 0.0671(14) Uiso 0.50 d P B 4
H34B H -0.1305 0.0630 -0.1468 0.080 Uiso 0.50 calc PR B 4
C35' C -0.0542(6) 0.0408(5) -0.0198(7) 0.054(2) Uiso 0.50 d P B 4
H35B H -0.0685 -0.0002 -0.0165 0.065 Uiso 0.50 calc PR B 4
C36' C -0.0042(5) 0.0680(4) 0.0585(7) 0.044(2) Uiso 0.50 d P B 4
H36B H 0.0095 0.0471 0.1179 0.053 Uiso 0.50 calc PR B 4
C331 C 0.0695(2) 0.23835(16) 0.1498(3) 0.0293(8) Uani 1 d . . .
C332 C 0.1255(3) 0.27788(17) 0.2020(3) 0.0368(9) Uani 1 d . . .
H33C H 0.1797 0.2643 0.2281 0.044 Uiso 1 calc R . .
C333 C 0.1021(3) 0.33732(19) 0.2160(4) 0.0482(11) Uani 1 d . . .
H33D H 0.1405 0.3636 0.2518 0.058 Uiso 1 calc R . .
C334 C 0.0235(4) 0.3578(2) 0.1779(4) 0.0552(12) Uani 1 d . . .
H33E H 0.0081 0.3981 0.1874 0.066 Uiso 1 calc R . .
C335 C -0.0331(3) 0.3193(2) 0.1255(4) 0.0565(13) Uani 1 d . . .
H33F H -0.0871 0.3333 0.0994 0.068 Uiso 1 calc R . .
C336 C -0.0103(3) 0.25991(19) 0.1114(3) 0.0436(10) Uani 1 d . . .
H33G H -0.0490 0.2339 0.0755 0.052 Uiso 1 calc R . .
C2 C 0.2810(5) -0.0232(3) 0.4039(5) 0.092(2) Uani 1 d . . .
H2A H 0.3317 -0.0044 0.3888 0.110 Uiso 1 calc R . .
O3 O 0.2629(5) -0.0204(3) 0.4856(4) 0.163(3) Uani 1 d . . .
O4 O 0.2350(3) -0.05055(17) 0.3339(3) 0.0710(10) Uani 1 d . . .
H4 H 0.2192 -0.0261 0.2897 0.085 Uiso 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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
O1 Cu P1 109.77(9) . . ?
O1 Cu P2 98.36(9) . . ?
P1 Cu P2 112.72(4) . . ?
O1 Cu P3 97.35(8) . . ?
P1 Cu P3 119.45(4) . . ?
P2 Cu P3 115.42(4) . . ?
C121 P1 C11 101.9(2) . . ?
C121 P1 C131 102.93(18) . . ?
C11 P1 C131 104.2(2) . . ?
C121 P1 C11' 100.1(3) . . ?
C11 P1 C11' 1.8(4) . . ?
C131 P1 C11' 104.7(3) . . ?
C121 P1 Cu 112.82(12) . . ?
C11 P1 Cu 118.30(19) . . ?
C131 P1 Cu 114.78(13) . . ?
C11' P1 Cu 119.3(2) . . ?
C231 P2 C221 104.00(17) . . ?
C231 P2 C211 102.93(17) . . ?
C221 P2 C211 102.01(18) . . ?
C231 P2 Cu 117.20(12) . . ?
C221 P2 Cu 114.07(12) . . ?
C211 P2 Cu 114.78(13) . . ?
C331 P3 C311 102.09(16) . . ?
C331 P3 C31 103.95(17) . . ?
C311 P3 C31 100.74(16) . . ?
C331 P3 Cu 117.50(12) . . ?
C311 P3 Cu 117.53(12) . . ?
C31 P3 Cu 112.81(12) . . ?
C1 O1 Cu 132.8(3) . . ?
O1 C1 O2 128.3(4) . . ?
C12 C11 C16 120.0 . . ?
C12 C11 P1 119.2(3) . . ?
C16 C11 P1 120.7(3) . . ?
C11 C12 C13 120.0 . . ?
C12 C13 C14 120.0 . . ?
C13 C14 C15 120.0 . . ?
C16 C15 C14 120.0 . . ?
C15 C16 C11 120.0 . . ?
C12' C11' C16' 120.0 . . ?
C12' C11' P1 116.3(4) . . ?
C16' C11' P1 123.4(4) . . ?
C13' C12' C11' 120.0 . . ?
C12' C13' C14' 120.0 . . ?
C15' C14' C13' 120.0 . . ?
C14' C15' C16' 120.0 . . ?
C15' C16' C11' 120.0 . . ?
C122 C121 C126 118.2(4) . . ?
C122 C121 P1 121.3(3) . . ?
C126 C121 P1 120.1(3) . . ?
C121 C122 C123 120.4(4) . . ?
C124 C123 C122 120.6(4) . . ?
C123 C124 C125 119.8(4) . . ?
C126 C125 C124 120.1(5) . . ?
C125 C126 C121 120.9(4) . . ?
C132 C131 C136 118.4(4) . . ?
C132 C131 P1 118.3(3) . . ?
C136 C131 P1 123.3(3) . . ?
C131 C132 C133 121.2(4) . . ?
C134 C133 C132 120.0(5) . . ?
C135 C134 C133 119.7(5) . . ?
C134 C135 C136 120.9(5) . . ?
C131 C136 C135 119.7(5) . . ?
C212 C211 C216 118.7(4) . . ?
C212 C211 P2 117.8(3) . . ?
C216 C211 P2 123.6(3) . . ?
C211 C212 C213 119.9(5) . . ?
C214 C213 C212 120.5(5) . . ?
C215 C214 C213 120.0(5) . . ?
C214 C215 C216 119.8(5) . . ?
C211 C216 C215 121.1(5) . . ?
C226 C221 C222 119.0(4) . . ?
C226 C221 P2 123.9(3) . . ?
C222 C221 P2 117.0(3) . . ?
C223 C222 C221 119.8(5) . . ?
C224 C223 C222 120.4(5) . . ?
C225 C224 C223 119.9(4) . . ?
C224 C225 C226 120.6(5) . . ?
C221 C226 C225 120.2(4) . . ?
C232 C231 C236 118.9(4) . . ?
C232 C231 P2 118.3(3) . . ?
C236 C231 P2 122.8(3) . . ?
C233 C232 C231 120.6(4) . . ?
C234 C233 C232 119.8(4) . . ?
C235 C234 C233 120.2(4) . . ?
C234 C235 C236 120.4(4) . . ?
C235 C236 C231 120.1(4) . . ?
C316 C311 C312 118.8(4) . . ?
C316 C311 P3 122.1(3) . . ?
C312 C311 P3 119.0(3) . . ?
C311 C312 C313 120.7(4) . . ?
C314 C313 C312 119.9(4) . . ?
C313 C314 C315 120.3(4) . . ?
C314 C315 C316 120.1(4) . . ?
C311 C316 C315 120.2(4) . . ?
C32 C31 C36 116.5(6) . . ?
C32 C31 P3 122.2(5) . . ?
C36 C31 P3 121.0(4) . . ?
C31 C32 C33 122.3(9) . . ?
C34 C33 C32 122.4(10) . . ?
C33 C34 C35 119.9(8) . . ?
C36 C35 C34 116.7(8) . . ?
C35 C36 C31 120.3(8) . . ?
C332 C331 C336 118.4(4) . . ?
C332 C331 P3 117.6(3) . . ?
C336 C331 P3 123.9(3) . . ?
C331 C332 C333 120.6(4) . . ?
C334 C333 C332 120.3(4) . . ?
C333 C334 C335 120.0(4) . . ?
C334 C335 C336 120.0(4) . . ?
C335 C336 C331 120.7(4) . . ?
O3 C2 O4 123.6(9) . . ?
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
Cu O1 2.085(3) . ?
Cu P1 2.3153(11) . ?
Cu P2 2.3291(11) . ?
Cu P3 2.3320(10) . ?
P1 C121 1.827(4) . ?
P1 C11 1.831(5) . ?
P1 C131 1.833(4) . ?
P1 C11' 1.870(6) . ?
P2 C231 1.827(4) . ?
P2 C221 1.829(4) . ?
P2 C211 1.834(4) . ?
P3 C331 1.831(4) . ?
P3 C311 1.832(4) . ?
P3 C31 1.832(4) . ?
O1 C1 1.172(5) . ?
O2 C1 1.267(5) . ?
C11 C12 1.3900 . ?
C11 C16 1.3900 . ?
C12 C13 1.3900 . ?
C13 C14 1.3900 . ?
C14 C15 1.3900 . ?
C15 C16 1.3900 . ?
C11' C12' 1.3900 . ?
C11' C16' 1.3900 . ?
C12' C13' 1.3900 . ?
C13' C14' 1.3900 . ?
C14' C15' 1.3900 . ?
C15' C16' 1.3900 . ?
C121 C122 1.389(5) . ?
C121 C126 1.398(6) . ?
C122 C123 1.390(6) . ?
C123 C124 1.369(7) . ?
C124 C125 1.383(7) . ?
C125 C126 1.378(6) . ?
C131 C132 1.382(6) . ?
C131 C136 1.394(6) . ?
C132 C133 1.385(6) . ?
C133 C134 1.375(8) . ?
C134 C135 1.363(8) . ?
C135 C136 1.397(7) . ?
C211 C212 1.383(6) . ?
C211 C216 1.384(6) . ?
C212 C213 1.398(7) . ?
C213 C214 1.372(9) . ?
C214 C215 1.368(8) . ?
C215 C216 1.390(6) . ?
C221 C226 1.384(6) . ?
C221 C222 1.400(6) . ?
C222 C223 1.390(7) . ?
C223 C224 1.374(8) . ?
C224 C225 1.372(7) . ?
C225 C226 1.388(6) . ?
C231 C232 1.394(5) . ?
C231 C236 1.398(5) . ?
C232 C233 1.392(6) . ?
C233 C234 1.382(6) . ?
C234 C235 1.380(7) . ?
C235 C236 1.391(6) . ?
C311 C316 1.384(5) . ?
C311 C312 1.388(5) . ?
C312 C313 1.389(5) . ?
C313 C314 1.370(6) . ?
C314 C315 1.372(7) . ?
C315 C316 1.398(6) . ?
C31 C32 1.363(10) . ?
C31 C36 1.413(9) . ?
C32 C33 1.408(14) . ?
C33 C34 1.211(12) . ?
C34 C35 1.505(11) . ?
C35 C36 1.396(12) . ?
C32' C33' 1.394(10) . ?
C35' C36' 1.397(13) . ?
C331 C332 1.388(5) . ?
C331 C336 1.395(5) . ?
C332 C333 1.389(6) . ?
C333 C334 1.370(7) . ?
C334 C335 1.381(7) . ?
C335 C336 1.385(6) . ?
C2 O3 1.177(8) . ?
C2 O4 1.290(7) . ?
