#------------------------------------------------------------------------------
#$Date: 2017-03-02 19:20:33 +0200 (Thu, 02 Mar 2017) $
#$Revision: 192782 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/31/69/4316908.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_4316908
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            'C114 H100 Cl4 Cu4 F12 N2 O4 P10'
_chemical_formula_weight         2495.62
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 113.779(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.506(3)
_cell_length_b                   22.758(4)
_cell_length_c                   16.992(3)
_cell_measurement_reflns_used    2810
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2.5
_cell_volume                     5487.2(17)
_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  'Shelxtl-97 (Sheldrick, 2000)'
_computing_structure_solution    'Shelxtl-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.1177
_diffrn_reflns_av_sigmaI/netI    0.2161
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            39430
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    1.082
_exptl_absorpt_correction_T_max  0.95724
_exptl_absorpt_correction_T_min  0.82302
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lump
_exptl_crystal_F_000             2544
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.348
_refine_diff_density_min         -1.507
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.867
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     670
_refine_ls_number_reflns         13607
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.867
_refine_ls_R_factor_all          0.1676
_refine_ls_R_factor_gt           0.0670
_refine_ls_shift/su_max          0.029
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0759P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1581
_refine_ls_wR_factor_ref         0.1857
_reflns_number_gt                5626
_reflns_number_total             13607
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic1008957_si_004_1.cif
_cod_data_source_block           compound(2PF6)
_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.

'_exptl_absorpt_correction_type' value 'Empirical'
changed to 'empirical' 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 'not measured' 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 

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        5487.3(15)
_cod_database_code               4316908
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.34444(5) 0.51836(3) 0.90104(4) 0.02255(18) Uani 1 1 d . . .
Cu2 Cu 0.31254(5) 0.39800(3) 0.80392(4) 0.02313(19) Uani 1 1 d . . .
N1 N 0.4164(3) 0.3362(2) 0.8335(3) 0.0244(11) Uani 1 1 d . . .
P1 P 0.33633(11) 0.55766(7) 0.77543(9) 0.0229(4) Uani 1 1 d . . .
P2 P 0.21065(11) 0.49509(7) 0.91669(9) 0.0238(4) Uani 1 1 d . . .
P3 P 0.22652(11) 0.36390(7) 0.87328(10) 0.0256(4) Uani 1 1 d . . .
P4 P 0.27317(11) 0.44290(7) 0.67912(9) 0.0235(4) Uani 1 1 d . . .
P5 P 0.2480(2) 0.62002(14) 0.4256(2) 0.0980(10) Uani 1 1 d . . .
O1 O 0.4234(3) 0.43816(16) 0.9128(2) 0.0221(9) Uani 1 1 d . . .
O2 O 0.5734(3) 0.42333(16) 1.0034(2) 0.0261(10) Uani 1 1 d . . .
F1 F 0.2705(8) 0.5511(5) 0.3928(7) 0.173 Uiso 0.776(11) 1 d P . .
F5 F 0.2084(10) 0.6309(5) 0.3502(7) 0.057(2) Uani 0.441(8) 1 d P . .
F5A F 0.1441(7) 0.6169(4) 0.3470(5) 0.057(2) Uani 0.559(8) 1 d P . .
F6 F 0.2875(7) 0.6461(4) 0.3564(6) 0.183(4) Uiso 1 1 d . . .
F4 F 0.2167(3) 0.58705(16) 0.4860(2) 0.0475(10) Uani 1 1 d . . .
F2 F 0.2214(3) 0.68417(17) 0.4593(3) 0.0611(13) Uani 1 1 d . . .
F3 F 0.3511(3) 0.6306(2) 0.4899(3) 0.0746(15) Uani 1 1 d . . .
Cl1 Cl -0.20720(16) 0.67845(10) 0.86580(14) 0.0696(6) Uani 1 1 d . . .
Cl2 Cl -0.00924(17) 0.64327(11) 0.94443(16) 0.0846(8) Uani 1 1 d . . .
C1 C 0.4460(4) 0.5577(2) 0.7592(4) 0.0239(13) Uani 1 1 d . . .
C2 C 0.4511(5) 0.5787(2) 0.6843(4) 0.0276(14) Uani 1 1 d . . .
H2A H 0.3958 0.5930 0.6388 0.033 Uiso 1 1 calc R . .
C3 C 0.5364(5) 0.5789(3) 0.6753(4) 0.0342(16) Uani 1 1 d . . .
H3A H 0.5392 0.5939 0.6242 0.041 Uiso 1 1 calc R . .
C4 C 0.6159(5) 0.5579(3) 0.7395(4) 0.0402(17) Uani 1 1 d . . .
H4A H 0.6738 0.5582 0.7328 0.048 Uiso 1 1 calc R . .
C5 C 0.6130(5) 0.5364(3) 0.8138(4) 0.0372(17) Uani 1 1 d . . .
H5A H 0.6687 0.5214 0.8579 0.045 Uiso 1 1 calc R . .
C6 C 0.5281(4) 0.5364(3) 0.8250(4) 0.0297(15) Uani 1 1 d . . .
H6A H 0.5264 0.5221 0.8769 0.036 Uiso 1 1 calc R . .
C7 C 0.3026(4) 0.6351(2) 0.7582(4) 0.0239(13) Uani 1 1 d . . .
C8 C 0.2592(4) 0.6626(3) 0.6768(4) 0.0296(15) Uani 1 1 d . . .
H8A H 0.2424 0.6399 0.6259 0.036 Uiso 1 1 calc R . .
C9 C 0.2416(4) 0.7211(3) 0.6712(4) 0.0326(16) Uani 1 1 d . . .
H9A H 0.2118 0.7388 0.6162 0.039 Uiso 1 1 calc R . .
C10 C 0.2663(4) 0.7556(3) 0.7440(4) 0.0337(16) Uani 1 1 d . . .
H10A H 0.2547 0.7967 0.7388 0.040 Uiso 1 1 calc R . .
C11 C 0.3080(5) 0.7300(3) 0.8247(4) 0.0380(17) Uani 1 1 d . . .
H11A H 0.3242 0.7532 0.8751 0.046 Uiso 1 1 calc R . .
C12 C 0.3258(4) 0.6697(3) 0.8306(4) 0.0310(15) Uani 1 1 d . . .
H12A H 0.3545 0.6521 0.8857 0.037 Uiso 1 1 calc R . .
C13 C 0.1896(4) 0.5311(3) 1.0041(4) 0.0256(14) Uani 1 1 d . . .
C14 C 0.2417(5) 0.5802(3) 1.0420(5) 0.049(2) Uani 1 1 d . . .
H14A H 0.2828 0.5967 1.0190 0.058 Uiso 1 1 calc R . .
C15 C 0.2349(6) 0.6057(4) 1.1130(5) 0.062(2) Uani 1 1 d . . .
H15A H 0.2711 0.6397 1.1379 0.074 Uiso 1 1 calc R . .
C16 C 0.1762(5) 0.5825(3) 1.1484(4) 0.051(2) Uani 1 1 d . . .
H16A H 0.1723 0.5999 1.1977 0.062 Uiso 1 1 calc R . .
C17 C 0.1232(5) 0.5332(3) 1.1102(4) 0.0396(17) Uani 1 1 d . . .
H17A H 0.0820 0.5168 1.1333 0.047 Uiso 1 1 calc R . .
C18 C 0.1296(5) 0.5077(3) 1.0388(4) 0.0348(16) Uani 1 1 d . . .
H18A H 0.0929 0.4740 1.0133 0.042 Uiso 1 1 calc R . .
C19 C 0.1067(4) 0.5160(3) 0.8224(3) 0.0241(13) Uani 1 1 d . . .
C20 C 0.0982(5) 0.5752(3) 0.7960(4) 0.0402(17) Uani 1 1 d . . .
H20A H 0.1461 0.6024 0.8278 0.048 Uiso 1 1 calc R . .
C21 C 0.0222(6) 0.5944(3) 0.7251(5) 0.051(2) Uani 1 1 d . . .
H21A H 0.0172 0.6346 0.7092 0.061 Uiso 1 1 calc R . .
C22 C -0.0462(6) 0.5557(4) 0.6772(4) 0.052(2) Uani 1 1 d . . .
H22A H -0.0980 0.5689 0.6275 0.062 Uiso 1 1 calc R . .
C23 C -0.0402(5) 0.4982(4) 0.7010(4) 0.047(2) Uani 1 1 d . . .
H23A H -0.0885 0.4717 0.6680 0.057 Uiso 1 1 calc R . .
C24 C 0.0352(4) 0.4779(3) 0.7725(4) 0.0341(16) Uani 1 1 d . . .
H24A H 0.0384 0.4375 0.7877 0.041 Uiso 1 1 calc R . .
C25 C 0.2990(4) 0.3136(3) 0.9558(4) 0.0274(14) Uani 1 1 d . . .
C26 C 0.3690(5) 0.3354(3) 1.0312(4) 0.0333(16) Uani 1 1 d . . .
H26A H 0.3737 0.3766 1.0406 0.040 Uiso 1 1 calc R . .
C27 C 0.4321(5) 0.2986(3) 1.0930(4) 0.0409(18) Uani 1 1 d . . .
H27A H 0.4772 0.3144 1.1451 0.049 Uiso 1 1 calc R . .
C28 C 0.4287(5) 0.2392(3) 1.0783(5) 0.047(2) Uani 1 1 d . . .
H28A H 0.4727 0.2139 1.1196 0.056 Uiso 1 1 calc R . .
C29 C 0.3609(5) 0.2160(3) 1.0028(5) 0.0463(19) Uani 1 1 d . . .
H29A H 0.3587 0.1749 0.9924 0.056 Uiso 1 1 calc R . .
C30 C 0.2970(5) 0.2529(3) 0.9435(4) 0.0392(17) Uani 1 1 d . . .
H30A H 0.2503 0.2366 0.8927 0.047 Uiso 1 1 calc R . .
C31 C 0.1182(4) 0.3236(2) 0.8160(4) 0.0255(14) Uani 1 1 d . . .
C32 C 0.0642(4) 0.3022(3) 0.8576(4) 0.0337(16) Uani 1 1 d . . .
H32A H 0.0846 0.3078 0.9179 0.040 Uiso 1 1 calc R . .
C33 C -0.0187(5) 0.2731(3) 0.8125(4) 0.0418(18) Uani 1 1 d . . .
H33A H -0.0554 0.2591 0.8418 0.050 Uiso 1 1 calc R . .
C34 C -0.0491(5) 0.2639(3) 0.7256(5) 0.0446(19) Uani 1 1 d . . .
H34A H -0.1065 0.2436 0.6949 0.054 Uiso 1 1 calc R . .
C35 C 0.0042(5) 0.2844(3) 0.6835(4) 0.0442(18) Uani 1 1 d . . .
H35A H -0.0162 0.2783 0.6233 0.053 Uiso 1 1 calc R . .
C36 C 0.0885(5) 0.3140(3) 0.7293(4) 0.0348(16) Uani 1 1 d . . .
H36A H 0.1256 0.3277 0.7002 0.042 Uiso 1 1 calc R . .
C37 C 0.3570(4) 0.4392(2) 0.6287(4) 0.0254(14) Uani 1 1 d . . .
C38 C 0.4477(4) 0.4184(3) 0.6757(4) 0.0283(14) Uani 1 1 d . . .
H38A H 0.4653 0.4056 0.7333 0.034 Uiso 1 1 calc R . .
C39 C 0.5122(5) 0.4166(3) 0.6384(4) 0.0333(16) Uani 1 1 d . . .
H39A H 0.5747 0.4034 0.6708 0.040 Uiso 1 1 calc R . .
C40 C 0.4856(5) 0.4339(3) 0.5539(4) 0.0375(17) Uani 1 1 d . . .
H40A H 0.5293 0.4316 0.5278 0.045 Uiso 1 1 calc R . .
C41 C 0.3960(5) 0.4543(3) 0.5078(4) 0.0318(15) Uani 1 1 d . . .
H41A H 0.3784 0.4669 0.4501 0.038 Uiso 1 1 calc R . .
C42 C 0.3319(4) 0.4567(2) 0.5442(4) 0.0264(14) Uani 1 1 d . . .
H42A H 0.2699 0.4705 0.5114 0.032 Uiso 1 1 calc R . .
C43 C 0.1668(4) 0.4132(2) 0.5960(3) 0.0228(13) Uani 1 1 d . . .
C44 C 0.1738(4) 0.3594(3) 0.5593(4) 0.0304(15) Uani 1 1 d . . .
H44A H 0.2341 0.3423 0.5728 0.036 Uiso 1 1 calc R . .
C45 C 0.0933(5) 0.3305(3) 0.5031(4) 0.0376(17) Uani 1 1 d . . .
H45A H 0.0991 0.2943 0.4777 0.045 Uiso 1 1 calc R . .
C46 C 0.0052(5) 0.3542(3) 0.4841(4) 0.0391(17) Uani 1 1 d . . .
H46A H -0.0498 0.3339 0.4472 0.047 Uiso 1 1 calc R . .
C47 C -0.0019(5) 0.4075(3) 0.5194(4) 0.0377(17) Uani 1 1 d . . .
H47A H -0.0623 0.4244 0.5058 0.045 Uiso 1 1 calc R . .
C48 C 0.0773(4) 0.4365(3) 0.5741(4) 0.0328(15) Uani 1 1 d . . .
H48A H 0.0707 0.4734 0.5975 0.039 Uiso 1 1 calc R . .
C49 C 0.2503(4) 0.5217(2) 0.6794(3) 0.0223(13) Uani 1 1 d . . .
H49A H 0.1861 0.5278 0.6773 0.027 Uiso 1 1 calc R . .
H49B H 0.2528 0.5399 0.6275 0.027 Uiso 1 1 calc R . .
C50 C 0.4113(5) 0.2843(3) 0.7949(4) 0.0307(15) Uani 1 1 d . . .
H50A H 0.3565 0.2759 0.7447 0.037 Uiso 1 1 calc R . .
C51 C 0.1912(4) 0.4178(2) 0.9357(4) 0.0270(14) Uani 1 1 d . . .
H51A H 0.1233 0.4122 0.9223 0.032 Uiso 1 1 calc R . .
H51B H 0.2264 0.4092 0.9977 0.032 Uiso 1 1 calc R . .
C52 C 0.4818(5) 0.2421(3) 0.8245(4) 0.0346(16) Uani 1 1 d . . .
H52A H 0.4742 0.2050 0.7967 0.042 Uiso 1 1 calc R . .
C53 C 0.5638(5) 0.2554(3) 0.8957(4) 0.0330(16) Uani 1 1 d . . .
H53A H 0.6142 0.2280 0.9169 0.040 Uiso 1 1 calc R . .
C54 C 0.5705(4) 0.3092(3) 0.9349(4) 0.0281(14) Uani 1 1 d . . .
H54A H 0.6259 0.3194 0.9836 0.034 Uiso 1 1 calc R . .
C55 C 0.4968(4) 0.3482(2) 0.9031(3) 0.0216(13) Uani 1 1 d . . .
C56 C 0.4982(4) 0.4079(2) 0.9440(4) 0.0227(13) Uani 1 1 d . . .
C57 C -0.1120(6) 0.6492(4) 0.8452(5) 0.072(3) Uani 1 1 d . . .
H57A H -0.0984 0.6752 0.8049 0.087 Uiso 1 1 calc R . .
H57B H -0.1293 0.6099 0.8183 0.087 Uiso 1 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'
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
O2 Cu1 O1 108.67(15) 3_667 . ?
O2 Cu1 P2 111.04(12) 3_667 . ?
O1 Cu1 P2 107.70(11) . . ?
O2 Cu1 P1 105.44(12) 3_667 . ?
O1 Cu1 P1 103.53(11) . . ?
P2 Cu1 P1 119.85(6) . . ?
N1 Cu2 O1 78.68(16) . . ?
N1 Cu2 P4 116.15(14) . . ?
O1 Cu2 P4 116.36(11) . . ?
N1 Cu2 P3 102.07(14) . . ?
O1 Cu2 P3 97.65(11) . . ?
P4 Cu2 P3 132.22(7) . . ?
C50 N1 C55 117.2(5) . . ?
C50 N1 Cu2 127.0(4) . . ?
C55 N1 Cu2 115.7(4) . . ?
C7 P1 C1 101.5(3) . . ?
C7 P1 C49 103.3(3) . . ?
C1 P1 C49 104.7(3) . . ?
C7 P1 Cu1 115.73(19) . . ?
C1 P1 Cu1 116.08(19) . . ?
C49 P1 Cu1 113.91(18) . . ?
C19 P2 C51 104.8(3) . . ?
C19 P2 C13 102.2(3) . . ?
C51 P2 C13 100.9(3) . . ?
C19 P2 Cu1 111.41(19) . . ?
C51 P2 Cu1 118.0(2) . . ?
C13 P2 Cu1 117.5(2) . . ?
C25 P3 C31 104.3(3) . . ?
C25 P3 C51 102.2(3) . . ?
C31 P3 C51 102.7(3) . . ?
C25 P3 Cu2 108.1(2) . . ?
C31 P3 Cu2 120.7(2) . . ?
C51 P3 Cu2 116.75(19) . . ?
C43 P4 C49 104.6(3) . . ?
C43 P4 C37 102.3(3) . . ?
C49 P4 C37 102.9(3) . . ?
C43 P4 Cu2 112.79(19) . . ?
C49 P4 Cu2 115.48(18) . . ?
C37 P4 Cu2 117.2(2) . . ?
F5 P5 F4 131.6(8) . . ?
F5 P5 F3 131.2(8) . . ?
F4 P5 F3 97.0(3) . . ?
F5 P5 F6 48.7(7) . . ?
F4 P5 F6 171.1(4) . . ?
F3 P5 F6 82.7(4) . . ?
F5 P5 F5A 39.0(7) . . ?
F4 P5 F5A 93.1(4) . . ?
F3 P5 F5A 169.8(5) . . ?
F6 P5 F5A 87.6(5) . . ?
F5 P5 F2 95.3(6) . . ?
F4 P5 F2 90.6(3) . . ?
F3 P5 F2 87.2(3) . . ?
F6 P5 F2 98.3(4) . . ?
F5A P5 F2 91.1(4) . . ?
F5 P5 F1 85.8(7) . . ?
F4 P5 F1 86.0(4) . . ?
F3 P5 F1 94.8(4) . . ?
F6 P5 F1 85.2(5) . . ?
F5A P5 F1 87.6(5) . . ?
F2 P5 F1 176.2(5) . . ?
C56 O1 Cu2 114.1(3) . . ?
C56 O1 Cu1 152.4(4) . . ?
Cu2 O1 Cu1 93.04(15) . . ?
C56 O2 Cu1 152.6(4) . 3_667 ?
F5A F5 P5 93.5(12) . . ?
F5A F5 F6 177.6(15) . . ?
P5 F5 F6 84.5(9) . . ?
F5 F5A P5 47.5(8) . . ?
F5 F6 P5 46.8(6) . . ?
C2 C1 C6 118.7(6) . . ?
C2 C1 P1 122.5(5) . . ?
C6 C1 P1 118.8(4) . . ?
C1 C2 C3 120.6(6) . . ?
C1 C2 H2A 119.7 . . ?
C3 C2 H2A 119.7 . . ?
C4 C3 C2 120.3(6) . . ?
C4 C3 H3A 119.8 . . ?
C2 C3 H3A 119.8 . . ?
C3 C4 C5 120.5(6) . . ?
C3 C4 H4A 119.8 . . ?
C5 C4 H4A 119.8 . . ?
C4 C5 C6 120.4(6) . . ?
C4 C5 H5A 119.8 . . ?
C6 C5 H5A 119.8 . . ?
C1 C6 C5 119.5(6) . . ?
C1 C6 H6A 120.2 . . ?
C5 C6 H6A 120.2 . . ?
C12 C7 C8 117.9(5) . . ?
C12 C7 P1 116.9(4) . . ?
C8 C7 P1 125.1(5) . . ?
C9 C8 C7 120.4(6) . . ?
C9 C8 H8A 119.8 . . ?
C7 C8 H8A 119.8 . . ?
C8 C9 C10 121.3(6) . . ?
C8 C9 H9A 119.3 . . ?
C10 C9 H9A 119.3 . . ?
C11 C10 C9 119.8(6) . . ?
C11 C10 H10A 120.1 . . ?
C9 C10 H10A 120.1 . . ?
C10 C11 C12 118.9(6) . . ?
C10 C11 H11A 120.5 . . ?
C12 C11 H11A 120.5 . . ?
C7 C12 C11 121.6(6) . . ?
C7 C12 H12A 119.2 . . ?
C11 C12 H12A 119.2 . . ?
C14 C13 C18 118.7(6) . . ?
C14 C13 P2 118.5(5) . . ?
C18 C13 P2 122.5(5) . . ?
C13 C14 C15 120.8(7) . . ?
C13 C14 H14A 119.6 . . ?
C15 C14 H14A 119.6 . . ?
C16 C15 C14 121.0(7) . . ?
C16 C15 H15A 119.5 . . ?
C14 C15 H15A 119.5 . . ?
C15 C16 C17 118.4(6) . . ?
C15 C16 H16A 120.8 . . ?
C17 C16 H16A 120.8 . . ?
C18 C17 C16 120.6(6) . . ?
C18 C17 H17A 119.7 . . ?
C16 C17 H17A 119.7 . . ?
C17 C18 C13 120.4(6) . . ?
C17 C18 H18A 119.8 . . ?
C13 C18 H18A 119.8 . . ?
C24 C19 C20 116.9(6) . . ?
C24 C19 P2 125.3(5) . . ?
C20 C19 P2 117.8(5) . . ?
C21 C20 C19 121.4(7) . . ?
C21 C20 H20A 119.3 . . ?
C19 C20 H20A 119.3 . . ?
C22 C21 C20 120.2(7) . . ?
C22 C21 H21A 119.9 . . ?
C20 C21 H21A 119.9 . . ?
C21 C22 C23 119.9(7) . . ?
C21 C22 H22A 120.1 . . ?
C23 C22 H22A 120.1 . . ?
C22 C23 C24 121.0(7) . . ?
C22 C23 H23A 119.5 . . ?
C24 C23 H23A 119.5 . . ?
C23 C24 C19 120.6(6) . . ?
C23 C24 H24A 119.7 . . ?
C19 C24 H24A 119.7 . . ?
C26 C25 C30 116.9(6) . . ?
C26 C25 P3 119.8(5) . . ?
C30 C25 P3 122.7(5) . . ?
C27 C26 C25 121.9(6) . . ?
C27 C26 H26A 119.0 . . ?
C25 C26 H26A 119.0 . . ?
C28 C27 C26 119.5(7) . . ?
C28 C27 H27A 120.2 . . ?
C26 C27 H27A 120.2 . . ?
C27 C28 C29 120.1(6) . . ?
C27 C28 H28A 120.0 . . ?
C29 C28 H28A 120.0 . . ?
C30 C29 C28 119.6(7) . . ?
C30 C29 H29A 120.2 . . ?
C28 C29 H29A 120.2 . . ?
C29 C30 C25 121.9(7) . . ?
C29 C30 H30A 119.1 . . ?
C25 C30 H30A 119.1 . . ?
C36 C31 C32 118.9(6) . . ?
C36 C31 P3 119.5(5) . . ?
C32 C31 P3 121.6(5) . . ?
C31 C32 C33 120.5(6) . . ?
C31 C32 H32A 119.8 . . ?
C33 C32 H32A 119.8 . . ?
C34 C33 C32 120.8(6) . . ?
C34 C33 H33A 119.6 . . ?
C32 C33 H33A 119.6 . . ?
C33 C34 C35 119.4(7) . . ?
C33 C34 H34A 120.3 . . ?
C35 C34 H34A 120.3 . . ?
C34 C35 C36 119.8(7) . . ?
C34 C35 H35A 120.1 . . ?
C36 C35 H35A 120.1 . . ?
C31 C36 C35 120.6(6) . . ?
C31 C36 H36A 119.7 . . ?
C35 C36 H36A 119.7 . . ?
C42 C37 C38 119.3(6) . . ?
C42 C37 P4 121.2(5) . . ?
C38 C37 P4 119.5(4) . . ?
C39 C38 C37 119.8(6) . . ?
C39 C38 H38A 120.1 . . ?
C37 C38 H38A 120.1 . . ?
C40 C39 C38 119.9(6) . . ?
C40 C39 H39A 120.0 . . ?
C38 C39 H39A 120.0 . . ?
C39 C40 C41 120.0(6) . . ?
C39 C40 H40A 120.0 . . ?
C41 C40 H40A 120.0 . . ?
C42 C41 C40 120.6(6) . . ?
C42 C41 H41A 119.7 . . ?
C40 C41 H41A 119.7 . . ?
C41 C42 C37 120.4(6) . . ?
C41 C42 H42A 119.8 . . ?
C37 C42 H42A 119.8 . . ?
C48 C43 C44 117.7(6) . . ?
C48 C43 P4 124.2(5) . . ?
C44 C43 P4 117.6(4) . . ?
C43 C44 C45 120.6(6) . . ?
C43 C44 H44A 119.7 . . ?
C45 C44 H44A 119.7 . . ?
C46 C45 C44 120.3(6) . . ?
C46 C45 H45A 119.8 . . ?
C44 C45 H45A 119.8 . . ?
C47 C46 C45 119.2(6) . . ?
C47 C46 H46A 120.4 . . ?
C45 C46 H46A 120.4 . . ?
C48 C47 C46 120.7(6) . . ?
C48 C47 H47A 119.6 . . ?
C46 C47 H47A 119.6 . . ?
C47 C48 C43 121.4(6) . . ?
C47 C48 H48A 119.3 . . ?
C43 C48 H48A 119.3 . . ?
P4 C49 P1 111.6(3) . . ?
P4 C49 H49A 109.3 . . ?
P1 C49 H49A 109.3 . . ?
P4 C49 H49B 109.3 . . ?
P1 C49 H49B 109.3 . . ?
H49A C49 H49B 108.0 . . ?
N1 C50 C52 123.5(6) . . ?
N1 C50 H50A 118.3 . . ?
C52 C50 H50A 118.3 . . ?
P2 C51 P3 115.3(3) . . ?
P2 C51 H51A 108.4 . . ?
P3 C51 H51A 108.4 . . ?
P2 C51 H51B 108.4 . . ?
P3 C51 H51B 108.4 . . ?
H51A C51 H51B 107.5 . . ?
C53 C52 C50 118.3(6) . . ?
C53 C52 H52A 120.8 . . ?
C50 C52 H52A 120.8 . . ?
C54 C53 C52 118.6(6) . . ?
C54 C53 H53A 120.7 . . ?
C52 C53 H53A 120.7 . . ?
C55 C54 C53 119.6(6) . . ?
C55 C54 H54A 120.2 . . ?
C53 C54 H54A 120.2 . . ?
N1 C55 C54 122.8(5) . . ?
N1 C55 C56 114.6(5) . . ?
C54 C55 C56 122.6(5) . . ?
O2 C56 O1 125.9(5) . . ?
O2 C56 C55 117.2(5) . . ?
O1 C56 C55 116.8(5) . . ?
Cl1 C57 Cl2 109.6(5) . . ?
Cl1 C57 H57A 109.7 . . ?
Cl2 C57 H57A 109.7 . . ?
Cl1 C57 H57B 109.7 . . ?
Cl2 C57 H57B 109.7 . . ?
H57A C57 H57B 108.2 . . ?
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 O2 2.086(4) 3_667 ?
Cu1 O1 2.162(4) . ?
Cu1 P2 2.2584(18) . ?
Cu1 P1 2.2705(16) . ?
Cu2 N1 2.042(5) . ?
Cu2 O1 2.156(4) . ?
Cu2 P4 2.2068(17) . ?
Cu2 P3 2.2445(17) . ?
N1 C50 1.338(7) . ?
N1 C55 1.355(7) . ?
P1 C7 1.828(6) . ?
P1 C1 1.829(6) . ?
P1 C49 1.832(5) . ?
P2 C19 1.820(6) . ?
P2 C51 1.836(6) . ?
P2 C13 1.839(6) . ?
P3 C25 1.808(6) . ?
P3 C31 1.815(6) . ?
P3 C51 1.844(6) . ?
P4 C43 1.815(6) . ?
P4 C49 1.828(5) . ?
P4 C37 1.825(6) . ?
P5 F5 1.202(10) . ?
P5 F4 1.501(4) . ?
P5 F3 1.548(5) . ?
P5 F6 1.641(10) . ?
P5 F5A 1.628(9) . ?
P5 F2 1.679(5) . ?
P5 F1 1.747(11) . ?
O1 C56 1.267(6) . ?
O2 C56 1.246(6) . ?
O2 Cu1 2.086(4) 3_667 ?
F5 F5A 1.026(13) . ?
F5 F6 1.238(15) . ?
Cl1 C57 1.777(8) . ?
Cl2 C57 1.798(8) . ?
C1 C2 1.391(8) . ?
C1 C6 1.399(8) . ?
C2 C3 1.391(8) . ?
C2 H2A 0.9500 . ?
C3 C4 1.362(9) . ?
C3 H3A 0.9500 . ?
C4 C5 1.371(9) . ?
C4 H4A 0.9500 . ?
C5 C6 1.403(8) . ?
C5 H5A 0.9500 . ?
C6 H6A 0.9500 . ?
C7 C12 1.381(8) . ?
C7 C8 1.416(8) . ?
C8 C9 1.353(8) . ?
C8 H8A 0.9500 . ?
C9 C10 1.383(8) . ?
C9 H9A 0.9500 . ?
C10 C11 1.385(8) . ?
C10 H10A 0.9500 . ?
C11 C12 1.395(8) . ?
C11 H11A 0.9500 . ?
C12 H12A 0.9500 . ?
C13 C14 1.375(8) . ?
C13 C18 1.392(8) . ?
C14 C15 1.381(9) . ?
C14 H14A 0.9500 . ?
C15 C16 1.381(10) . ?
C15 H15A 0.9500 . ?
C16 C17 1.387(9) . ?
C16 H16A 0.9500 . ?
C17 C18 1.386(8) . ?
C17 H17A 0.9500 . ?
C18 H18A 0.9500 . ?
C19 C24 1.394(8) . ?
C19 C20 1.408(8) . ?
C20 C21 1.373(9) . ?
C20 H20A 0.9500 . ?
C21 C22 1.365(10) . ?
C21 H21A 0.9500 . ?
C22 C23 1.362(10) . ?
C22 H22A 0.9500 . ?
C23 C24 1.382(9) . ?
C23 H23A 0.9500 . ?
C24 H24A 0.9500 . ?
C25 C26 1.394(8) . ?
C25 C30 1.394(8) . ?
C26 C27 1.392(8) . ?
C26 H26A 0.9500 . ?
C27 C28 1.370(9) . ?
C27 H27A 0.9500 . ?
C28 C29 1.394(10) . ?
C28 H28A 0.9500 . ?
C29 C30 1.379(9) . ?
C29 H29A 0.9500 . ?
C30 H30A 0.9500 . ?
C31 C36 1.372(8) . ?
C31 C32 1.383(8) . ?
C32 C33 1.373(9) . ?
C32 H32A 0.9500 . ?
C33 C34 1.372(9) . ?
C33 H33A 0.9500 . ?
C34 C35 1.376(9) . ?
C34 H34A 0.9500 . ?
C35 C36 1.396(9) . ?
C35 H35A 0.9500 . ?
C36 H36A 0.9500 . ?
C37 C42 1.385(8) . ?
C37 C38 1.390(8) . ?
C38 C39 1.385(8) . ?
C38 H38A 0.9500 . ?
C39 C40 1.381(9) . ?
C39 H39A 0.9500 . ?
C40 C41 1.371(9) . ?
C40 H40A 0.9500 . ?
C41 C42 1.367(8) . ?
C41 H41A 0.9500 . ?
C42 H42A 0.9500 . ?
C43 C48 1.390(8) . ?
C43 C44 1.399(8) . ?
C44 C45 1.393(8) . ?
C44 H44A 0.9500 . ?
C45 C46 1.380(9) . ?
C45 H45A 0.9500 . ?
C46 C47 1.379(9) . ?
C46 H46A 0.9500 . ?
C47 C48 1.374(8) . ?
C47 H47A 0.9500 . ?
C48 H48A 0.9500 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C52 1.389(8) . ?
C50 H50A 0.9500 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.390(8) . ?
C52 H52A 0.9500 . ?
C53 C54 1.378(8) . ?
C53 H53A 0.9500 . ?
C54 C55 1.374(8) . ?
C54 H54A 0.9500 . ?
C55 C56 1.524(8) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
