#------------------------------------------------------------------------------
#$Date: 2017-03-02 19:20:33 +0200 (Thu, 02 Mar 2017) $
#$Revision: 192782 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/31/69/4316909.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_4316909
loop_
_publ_author_name
'Kom-Bei Shiu'
'Shih-An Liu'
'Gene-Hsiang Lee'
_publ_contact_author             'Kom-Bei Shiu'
_publ_contact_author_email       kbshiu@mail.ncku.edu.tw
_publ_section_title
;
 One-Pot Conditional Self-Assembly of Multicopper Metallacycles
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9902
_journal_page_last               9908
_journal_paper_doi               10.1021/ic1008957
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C116 H104 Cl8 Cu4 F12 N2 O4 P10'
_chemical_formula_weight         2665.47
_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                 103.992(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.0588(2)
_cell_length_b                   25.3520(4)
_cell_length_c                   19.3009(3)
_cell_measurement_reflns_used    57689
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      1.35
_cell_volume                     5725.50(16)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       'NONIUS COLLECT'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'NONIUS KappaCCD'
_diffrn_measurement_method       'ω 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  0.1018
_diffrn_reflns_av_sigmaI/netI    0.0863
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            57689
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.35
_exptl_absorpt_coefficient_mu    1.133
_exptl_absorpt_correction_T_max  0.914
_exptl_absorpt_correction_T_min  0.768
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.546
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2712
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.586
_refine_diff_density_min         -0.812
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     703
_refine_ls_number_reflns         10081
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.1054
_refine_ls_R_factor_gt           0.0510
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0704P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1218
_refine_ls_wR_factor_ref         0.1454
_reflns_number_gt                6178
_reflns_number_total             10081
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic1008957_si_004_2.cif
_cod_data_source_block           compound(3PF6)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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:
data name '_pub_contact_author' replaced with '_publ_contact_author'
as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

data
name '_pub_contact_author_email' replaced with
'_publ_contact_author_email' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 4998 2017-03-02 13:24:31Z antanas 
;
_cod_original_cell_volume        5725.49(16)
_cod_database_code               4316909
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.24034(5) 0.00954(2) 0.14505(3) 0.02473(17) Uani 1 1 d . . .
Cu2 Cu 0.15509(5) 0.08901(2) 0.24473(3) 0.02637(17) Uani 1 1 d . . .
P1 P 0.26567(10) -0.04420(5) 0.24047(6) 0.0260(3) Uani 1 1 d . . .
P2 P 0.20830(11) 0.03885(5) 0.34173(6) 0.0273(3) Uani 1 1 d . . .
P3 P 0.36693(10) 0.07394(5) 0.13717(6) 0.0243(3) Uani 1 1 d . . .
P4 P 0.26144(10) 0.15573(5) 0.21991(6) 0.0257(3) Uani 1 1 d . . .
O1 O 0.0718(3) 0.03423(13) 0.10285(16) 0.0280(8) Uani 1 1 d . . .
O2 O 0.0010(2) 0.08465(13) 0.17724(16) 0.0278(8) Uani 1 1 d . . .
N1 N -0.2237(3) 0.04288(15) -0.05598(19) 0.0240(9) Uani 1 1 d . . .
C1 C -0.0038(4) 0.06253(18) 0.1180(3) 0.0255(11) Uani 1 1 d . . .
C2 C -0.1355(4) 0.03715(19) 0.0012(2) 0.0249(11) Uani 1 1 d . . .
H2A H -0.0875 0.0073 0.0026 0.030 Uiso 1 1 calc R . .
C3 C -0.1098(4) 0.07173(18) 0.0581(2) 0.0240(11) Uani 1 1 d . . .
C4 C -0.1810(4) 0.11447(19) 0.0576(2) 0.0274(11) Uani 1 1 d . . .
H4A H -0.1672 0.1386 0.0963 0.033 Uiso 1 1 calc R . .
C5 C -0.2724(4) 0.1214(2) -0.0003(2) 0.0309(12) Uani 1 1 d . . .
H5A H -0.3224 0.1505 -0.0020 0.037 Uiso 1 1 calc R . .
C6 C -0.2906(4) 0.08572(19) -0.0554(2) 0.0288(12) Uani 1 1 d . . .
H6A H -0.3533 0.0914 -0.0952 0.035 Uiso 1 1 calc R . .
C7 C 0.3097(4) -0.01165(19) 0.3293(2) 0.0290(12) Uani 1 1 d . . .
H7A H 0.3166 -0.0387 0.3671 0.035 Uiso 1 1 calc R . .
H7B H 0.3858 0.0047 0.3343 0.035 Uiso 1 1 calc R . .
C8 C 0.3927(4) 0.12849(18) 0.2027(2) 0.0246(11) Uani 1 1 d . . .
H8A H 0.4420 0.1155 0.2482 0.030 Uiso 1 1 calc R . .
H8B H 0.4346 0.1570 0.1848 0.030 Uiso 1 1 calc R . .
C9 C 0.3829(4) -0.0907(2) 0.2454(2) 0.0295(12) Uani 1 1 d . . .
C10 C 0.4924(4) -0.0703(2) 0.2502(3) 0.0361(13) Uani 1 1 d . . .
H10A H 0.5039 -0.0332 0.2531 0.043 Uiso 1 1 calc R . .
C11 C 0.5829(5) -0.1029(2) 0.2508(3) 0.0442(15) Uani 1 1 d . . .
H11A H 0.6566 -0.0885 0.2538 0.053 Uiso 1 1 calc R . .
C12 C 0.5670(5) -0.1570(2) 0.2469(3) 0.0478(15) Uani 1 1 d . . .
H12A H 0.6301 -0.1795 0.2477 0.057 Uiso 1 1 calc R . .
C13 C 0.4612(5) -0.1781(2) 0.2420(3) 0.0491(15) Uani 1 1 d . . .
H13A H 0.4508 -0.2153 0.2390 0.059 Uiso 1 1 calc R . .
C14 C 0.3687(5) -0.1451(2) 0.2412(3) 0.0408(14) Uani 1 1 d . . .
H14A H 0.2951 -0.1599 0.2378 0.049 Uiso 1 1 calc R . .
C15 C 0.1450(4) -0.08370(19) 0.2494(2) 0.0282(11) Uani 1 1 d . . .
C16 C 0.0404(4) -0.07638(19) 0.1996(3) 0.0336(13) Uani 1 1 d . . .
H16A H 0.0360 -0.0538 0.1598 0.040 Uiso 1 1 calc R . .
C17 C -0.0568(5) -0.1021(2) 0.2086(3) 0.0421(14) Uani 1 1 d . . .
H17A H -0.1278 -0.0962 0.1753 0.051 Uiso 1 1 calc R . .
C18 C -0.0519(5) -0.1359(2) 0.2648(3) 0.0469(15) Uani 1 1 d . . .
H18A H -0.1188 -0.1536 0.2701 0.056 Uiso 1 1 calc R . .
C19 C 0.0510(5) -0.1439(2) 0.3137(3) 0.0447(14) Uani 1 1 d . . .
H19A H 0.0548 -0.1673 0.3526 0.054 Uiso 1 1 calc R . .
C20 C 0.1490(5) -0.1181(2) 0.3065(3) 0.0382(13) Uani 1 1 d . . .
H20A H 0.2193 -0.1239 0.3405 0.046 Uiso 1 1 calc R . .
C21 C 0.0961(4) 0.00356(19) 0.3703(3) 0.0311(12) Uani 1 1 d . . .
C22 C 0.1161(5) -0.0249(2) 0.4338(3) 0.0443(15) Uani 1 1 d . . .
H22A H 0.1911 -0.0265 0.4639 0.053 Uiso 1 1 calc R . .
C23 C 0.0274(5) -0.0507(3) 0.4533(3) 0.0571(17) Uani 1 1 d . . .
H23A H 0.0411 -0.0701 0.4967 0.069 Uiso 1 1 calc R . .
C24 C -0.0809(5) -0.0482(2) 0.4094(3) 0.0547(17) Uani 1 1 d . . .
H24A H -0.1416 -0.0664 0.4226 0.066 Uiso 1 1 calc R . .
C25 C -0.1027(5) -0.0202(2) 0.3473(3) 0.0509(16) Uani 1 1 d . . .
H25A H -0.1781 -0.0186 0.3179 0.061 Uiso 1 1 calc R . .
C26 C -0.0152(4) 0.0057(2) 0.3274(3) 0.0406(14) Uani 1 1 d . . .
H26A H -0.0304 0.0253 0.2841 0.049 Uiso 1 1 calc R . .
C27 C 0.2828(4) 0.0715(2) 0.4241(2) 0.0334(13) Uani 1 1 d . . .
C28 C 0.2205(5) 0.1072(2) 0.4538(3) 0.0489(16) Uani 1 1 d . . .
H28A H 0.1419 0.1128 0.4318 0.059 Uiso 1 1 calc R . .
C29 C 0.2715(6) 0.1349(3) 0.5150(3) 0.0595(18) Uani 1 1 d . . .
H29A H 0.2284 0.1601 0.5340 0.071 Uiso 1 1 calc R . .
C30 C 0.3831(7) 0.1263(3) 0.5483(3) 0.0626(19) Uani 1 1 d . . .
H30A H 0.4172 0.1447 0.5911 0.075 Uiso 1 1 calc R . .
C31 C 0.4445(6) 0.0918(3) 0.5205(4) 0.074(2) Uani 1 1 d . . .
H31A H 0.5225 0.0861 0.5437 0.088 Uiso 1 1 calc R . .
C32 C 0.3959(5) 0.0640(2) 0.4577(3) 0.0534(17) Uani 1 1 d . . .
H32A H 0.4410 0.0400 0.4385 0.064 Uiso 1 1 calc R . .
C33 C 0.5110(4) 0.04891(18) 0.1423(2) 0.0260(11) Uani 1 1 d . . .
C34 C 0.5224(4) 0.0071(2) 0.0982(3) 0.0317(12) Uani 1 1 d . . .
H34A H 0.4565 -0.0069 0.0662 0.038 Uiso 1 1 calc R . .
C35 C 0.6281(4) -0.0146(2) 0.1003(3) 0.0368(13) Uani 1 1 d . . .
H35A H 0.6347 -0.0436 0.0703 0.044 Uiso 1 1 calc R . .
C36 C 0.7231(4) 0.0058(2) 0.1456(3) 0.0358(13) Uani 1 1 d . . .
H36A H 0.7960 -0.0089 0.1470 0.043 Uiso 1 1 calc R . .
C37 C 0.7144(4) 0.0474(2) 0.1893(3) 0.0396(14) Uani 1 1 d . . .
H37A H 0.7814 0.0617 0.2199 0.047 Uiso 1 1 calc R . .
C38 C 0.6089(4) 0.0687(2) 0.1892(3) 0.0333(13) Uani 1 1 d . . .
H38A H 0.6030 0.0966 0.2210 0.040 Uiso 1 1 calc R . .
C39 C 0.3347(4) 0.10961(18) 0.0530(2) 0.0239(11) Uani 1 1 d . . .
C40 C 0.2210(4) 0.1142(2) 0.0155(3) 0.0334(13) Uani 1 1 d . . .
H40A H 0.1630 0.0961 0.0317 0.040 Uiso 1 1 calc R . .
C41 C 0.1924(5) 0.1447(2) -0.0446(3) 0.0430(14) Uani 1 1 d . . .
H41A H 0.1143 0.1485 -0.0687 0.052 Uiso 1 1 calc R . .
C42 C 0.2743(5) 0.1700(2) -0.0707(3) 0.0486(16) Uani 1 1 d . . .
H42A H 0.2534 0.1904 -0.1131 0.058 Uiso 1 1 calc R . .
C43 C 0.3882(5) 0.1652(2) -0.0343(3) 0.0440(15) Uani 1 1 d . . .
H43A H 0.4457 0.1822 -0.0522 0.053 Uiso 1 1 calc R . .
C44 C 0.4184(4) 0.13603(19) 0.0277(3) 0.0337(12) Uani 1 1 d . . .
H44A H 0.4963 0.1339 0.0531 0.040 Uiso 1 1 calc R . .
C45 C 0.1989(4) 0.20024(19) 0.1462(2) 0.0293(12) Uani 1 1 d . . .
C46 C 0.2634(4) 0.22983(19) 0.1098(3) 0.0332(12) Uani 1 1 d . . .
H46A H 0.3441 0.2259 0.1212 0.040 Uiso 1 1 calc R . .
C47 C 0.2114(5) 0.2650(2) 0.0570(3) 0.0401(14) Uani 1 1 d . . .
H47A H 0.2559 0.2846 0.0316 0.048 Uiso 1 1 calc R . .
C48 C 0.0931(5) 0.2714(2) 0.0413(3) 0.0452(15) Uani 1 1 d . . .
H48A H 0.0570 0.2958 0.0056 0.054 Uiso 1 1 calc R . .
C49 C 0.0283(5) 0.2424(2) 0.0773(3) 0.0434(14) Uani 1 1 d . . .
H49A H -0.0523 0.2468 0.0665 0.052 Uiso 1 1 calc R . .
C50 C 0.0810(4) 0.2068(2) 0.1295(3) 0.0328(13) Uani 1 1 d . . .
H50A H 0.0361 0.1868 0.1541 0.039 Uiso 1 1 calc R . .
C51 C 0.3125(4) 0.20312(18) 0.2918(2) 0.0261(11) Uani 1 1 d . . .
C52 C 0.4054(4) 0.2359(2) 0.2935(3) 0.0392(14) Uani 1 1 d . . .
H52A H 0.4486 0.2322 0.2586 0.047 Uiso 1 1 calc R . .
C53 C 0.4349(5) 0.2739(2) 0.3460(3) 0.0488(16) Uani 1 1 d . . .
H53A H 0.4985 0.2963 0.3470 0.059 Uiso 1 1 calc R . .
C54 C 0.3734(5) 0.2796(2) 0.3966(3) 0.0465(16) Uani 1 1 d . . .
H54A H 0.3940 0.3060 0.4323 0.056 Uiso 1 1 calc R . .
C55 C 0.2825(5) 0.2473(2) 0.3957(3) 0.0502(16) Uani 1 1 d . . .
H55A H 0.2397 0.2511 0.4307 0.060 Uiso 1 1 calc R . .
C56 C 0.2533(4) 0.2092(2) 0.3435(3) 0.0408(14) Uani 1 1 d . . .
H56A H 0.1905 0.1866 0.3435 0.049 Uiso 1 1 calc R . .
P5 P 0.68043(12) 0.23881(6) 0.14834(8) 0.0407(4) Uani 1 1 d . . .
F1 F 0.8145(3) 0.23543(16) 0.1609(3) 0.0989(16) Uani 1 1 d . . .
F2 F 0.6836(3) 0.30041(12) 0.13724(18) 0.0672(10) Uani 1 1 d . . .
F3 F 0.6971(3) 0.24918(14) 0.23143(19) 0.0729(11) Uani 1 1 d . . .
F4 F 0.5475(3) 0.24139(16) 0.1401(3) 0.0931(15) Uani 1 1 d . . .
F5 F 0.6754(3) 0.17738(13) 0.1586(2) 0.0846(13) Uani 1 1 d . . .
F6 F 0.6648(4) 0.22957(16) 0.0657(2) 0.0957(14) Uani 1 1 d . . .
C57 C 0.7144(6) 0.0953(4) 0.3937(5) 0.141(5) Uani 1 1 d . . .
H57A H 0.7645 0.1005 0.4420 0.170 Uiso 1 1 calc R . .
H57B H 0.7636 0.0952 0.3594 0.170 Uiso 1 1 calc R . .
Cl1 Cl 0.64502(17) 0.03017(11) 0.39070(12) 0.1049(8) Uani 1 1 d . . .
Cl2 Cl 0.6287(2) 0.14428(11) 0.37564(12) 0.1111(8) Uani 1 1 d . . .
C58 C 0.9097(7) 0.2015(3) 0.3540(4) 0.079(2) Uani 1 1 d . . .
H58A H 0.9455 0.2340 0.3410 0.095 Uiso 1 1 calc R . .
H58B H 0.8261 0.2073 0.3421 0.095 Uiso 1 1 calc R . .
Cl3 Cl 0.95403(19) 0.19268(9) 0.44090(11) 0.0989(7) Uani 1 1 d . . .
Cl4 Cl 0.93947(16) 0.14912(9) 0.30067(11) 0.0926(7) Uani 1 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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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'
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 Cu1 N1 88.83(13) . 3 ?
O1 Cu1 P1 115.21(10) . . ?
N1 Cu1 P1 104.40(11) 3 . ?
O1 Cu1 P3 111.40(10) . . ?
N1 Cu1 P3 109.07(11) 3 . ?
P1 Cu1 P3 122.06(5) . . ?
O2 Cu2 P2 123.39(10) . . ?
O2 Cu2 P4 113.09(10) . . ?
P2 Cu2 P4 123.17(5) . . ?
C15 P1 C9 105.6(2) . . ?
C15 P1 C7 102.4(2) . . ?
C9 P1 C7 101.2(2) . . ?
C15 P1 Cu1 117.36(15) . . ?
C9 P1 Cu1 112.57(16) . . ?
C7 P1 Cu1 115.92(16) . . ?
C21 P2 C27 101.8(2) . . ?
C21 P2 C7 105.5(2) . . ?
C27 P2 C7 103.2(2) . . ?
C21 P2 Cu2 116.93(16) . . ?
C27 P2 Cu2 117.03(17) . . ?
C7 P2 Cu2 110.86(16) . . ?
C39 P3 C33 102.5(2) . . ?
C39 P3 C8 101.7(2) . . ?
C33 P3 C8 102.8(2) . . ?
C39 P3 Cu1 114.64(15) . . ?
C33 P3 Cu1 113.14(15) . . ?
C8 P3 Cu1 119.86(16) . . ?
C51 P4 C45 100.7(2) . . ?
C51 P4 C8 103.8(2) . . ?
C45 P4 C8 107.7(2) . . ?
C51 P4 Cu2 116.02(16) . . ?
C45 P4 Cu2 118.80(16) . . ?
C8 P4 Cu2 108.58(16) . . ?
C1 O1 Cu1 140.8(3) . . ?
C1 O2 Cu2 116.5(3) . . ?
C2 N1 C6 115.8(4) . . ?
C2 N1 Cu1 119.6(3) . 3 ?
C6 N1 Cu1 124.3(3) . 3 ?
O1 C1 O2 126.2(4) . . ?
O1 C1 C3 116.0(4) . . ?
O2 C1 C3 117.8(4) . . ?
N1 C2 C3 124.5(4) . . ?
C4 C3 C2 118.2(4) . . ?
C4 C3 C1 122.2(4) . . ?
C2 C3 C1 119.6(4) . . ?
C5 C4 C3 118.7(4) . . ?
C6 C5 C4 119.5(4) . . ?
N1 C6 C5 123.4(4) . . ?
P2 C7 P1 112.4(2) . . ?
P4 C8 P3 113.4(2) . . ?
C14 C9 C10 118.2(5) . . ?
C14 C9 P1 123.7(4) . . ?
C10 C9 P1 118.1(4) . . ?
C11 C10 C9 121.0(5) . . ?
C10 C11 C12 119.9(5) . . ?
C13 C12 C11 120.6(5) . . ?
C12 C13 C14 119.8(5) . . ?
C9 C14 C13 120.6(5) . . ?
C20 C15 C16 118.5(5) . . ?
C20 C15 P1 123.0(4) . . ?
C16 C15 P1 118.3(4) . . ?
C17 C16 C15 120.0(5) . . ?
C18 C17 C16 121.1(5) . . ?
C17 C18 C19 119.4(5) . . ?
C18 C19 C20 120.6(5) . . ?
C19 C20 C15 120.4(5) . . ?
C22 C21 C26 118.7(5) . . ?
C22 C21 P2 122.7(4) . . ?
C26 C21 P2 118.6(4) . . ?
C23 C22 C21 120.3(5) . . ?
C24 C23 C22 119.5(6) . . ?
C25 C24 C23 121.2(6) . . ?
C24 C25 C26 119.8(5) . . ?
C25 C26 C21 120.5(5) . . ?
C32 C27 C28 118.0(5) . . ?
C32 C27 P2 124.9(4) . . ?
C28 C27 P2 117.0(4) . . ?
C29 C28 C27 120.7(6) . . ?
C30 C29 C28 120.5(6) . . ?
C31 C30 C29 119.6(6) . . ?
C30 C31 C32 121.2(6) . . ?
C27 C32 C31 119.9(6) . . ?
C34 C33 C38 118.6(4) . . ?
C34 C33 P3 117.8(3) . . ?
C38 C33 P3 123.6(4) . . ?
C35 C34 C33 121.0(4) . . ?
C36 C35 C34 119.6(5) . . ?
C35 C36 C37 120.6(5) . . ?
C36 C37 C38 120.5(5) . . ?
C37 C38 C33 119.6(5) . . ?
C40 C39 C44 118.8(4) . . ?
C40 C39 P3 118.5(4) . . ?
C44 C39 P3 122.4(3) . . ?
C41 C40 C39 120.2(5) . . ?
C40 C41 C42 121.3(5) . . ?
C41 C42 C43 119.1(5) . . ?
C44 C43 C42 120.4(5) . . ?
C43 C44 C39 120.1(5) . . ?
C46 C45 C50 119.0(5) . . ?
C46 C45 P4 123.5(4) . . ?
C50 C45 P4 117.4(4) . . ?
C47 C46 C45 120.8(5) . . ?
C46 C47 C48 119.4(5) . . ?
C49 C48 C47 120.4(5) . . ?
C48 C49 C50 119.8(5) . . ?
C49 C50 C45 120.7(5) . . ?
C56 C51 C52 118.4(5) . . ?
C56 C51 P4 119.3(4) . . ?
C52 C51 P4 122.2(4) . . ?
C53 C52 C51 119.8(5) . . ?
C54 C53 C52 120.6(5) . . ?
C55 C54 C53 120.0(5) . . ?
C54 C55 C56 119.4(6) . . ?
C51 C56 C55 121.7(5) . . ?
F5 P5 F4 89.1(2) . . ?
F5 P5 F2 179.1(3) . . ?
F4 P5 F2 90.2(2) . . ?
F5 P5 F6 89.0(2) . . ?
F4 P5 F6 92.0(3) . . ?
F2 P5 F6 90.6(2) . . ?
F5 P5 F1 89.8(2) . . ?
F4 P5 F1 177.0(3) . . ?
F2 P5 F1 91.0(2) . . ?
F6 P5 F1 90.8(3) . . ?
F5 P5 F3 92.0(2) . . ?
F4 P5 F3 88.4(2) . . ?
F2 P5 F3 88.39(19) . . ?
F6 P5 F3 178.9(2) . . ?
F1 P5 F3 88.8(2) . . ?
Cl2 C57 Cl1 115.1(4) . . ?
Cl3 C58 Cl4 115.4(4) . . ?
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 O1 2.094(3) . ?
Cu1 N1 2.144(4) 3 ?
Cu1 P1 2.2515(14) . ?
Cu1 P3 2.2652(14) . ?
Cu2 O2 1.998(3) . ?
Cu2 P2 2.2255(13) . ?
Cu2 P4 2.2433(14) . ?
P1 C15 1.809(5) . ?
P1 C9 1.826(5) . ?
P1 C7 1.860(5) . ?
P2 C21 1.816(5) . ?
P2 C27 1.825(5) . ?
P2 C7 1.826(5) . ?
P3 C39 1.817(5) . ?
P3 C33 1.830(5) . ?
P3 C8 1.849(4) . ?
P4 C51 1.827(5) . ?
P4 C45 1.829(5) . ?
P4 C8 1.830(5) . ?
O1 C1 1.248(5) . ?
O2 C1 1.263(5) . ?
N1 C2 1.343(5) . ?
N1 C6 1.354(6) . ?
N1 Cu1 2.144(4) 3 ?
C1 C3 1.520(6) . ?
C2 C3 1.381(6) . ?
C3 C4 1.381(6) . ?
C4 C5 1.377(6) . ?
C5 C6 1.373(6) . ?
C9 C14 1.390(7) . ?
C9 C10 1.399(7) . ?
C10 C11 1.368(7) . ?
C11 C12 1.383(8) . ?
C12 C13 1.366(8) . ?
C13 C14 1.393(7) . ?
C15 C20 1.397(7) . ?
C15 C16 1.400(6) . ?
C16 C17 1.388(7) . ?
C17 C18 1.372(8) . ?
C18 C19 1.380(7) . ?
C19 C20 1.387(7) . ?
C21 C22 1.391(7) . ?
C21 C26 1.397(7) . ?
C22 C23 1.383(8) . ?
C23 C24 1.375(8) . ?
C24 C25 1.363(8) . ?
C25 C26 1.375(7) . ?
C27 C32 1.374(7) . ?
C27 C28 1.386(7) . ?
C28 C29 1.385(8) . ?
C29 C30 1.361(9) . ?
C30 C31 1.340(9) . ?
C31 C32 1.401(8) . ?
C33 C34 1.387(7) . ?
C33 C38 1.396(6) . ?
C34 C35 1.379(7) . ?
C35 C36 1.365(7) . ?
C36 C37 1.369(7) . ?
C37 C38 1.381(7) . ?
C39 C40 1.392(6) . ?
C39 C44 1.395(7) . ?
C40 C41 1.367(7) . ?
C41 C42 1.371(8) . ?
C42 C43 1.388(7) . ?
C43 C44 1.378(7) . ?
C45 C46 1.388(7) . ?
C45 C50 1.390(6) . ?
C46 C47 1.385(7) . ?
C47 C48 1.394(7) . ?
C48 C49 1.376(8) . ?
C49 C50 1.387(7) . ?
C51 C56 1.368(7) . ?
C51 C52 1.389(7) . ?
C52 C53 1.381(7) . ?
C53 C54 1.369(8) . ?
C54 C55 1.364(8) . ?
C55 C56 1.378(7) . ?
P5 F5 1.573(4) . ?
P5 F4 1.574(4) . ?
P5 F2 1.578(3) . ?
P5 F6 1.578(4) . ?
P5 F1 1.579(4) . ?
P5 F3 1.589(4) . ?
C57 Cl2 1.599(10) . ?
C57 Cl1 1.845(10) . ?
C58 Cl3 1.649(7) . ?
C58 Cl4 1.769(7) . ?
