#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/34/7003434.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_7003434
loop_
_publ_author_name
'Dawe, Louise N.'
'Abedin, Tareque S. M.'
'Thompson, Laurence K.'
_publ_section_title
;
 Ligand directed self-assembly of polymetallic [n × n] grids:
 rational routes to large functional molecular subunits?
;
_journal_issue                   13
_journal_name_full               'Dalton Transactions'
_journal_page_first              1661
_journal_page_last               1675
_journal_paper_doi               10.1039/b716114j
_journal_year                    2008
_chemical_formula_sum            'C163.4 H120 Cu8.5 F25.8 N54 O19.2 P3.6 S1.4'
_chemical_formula_weight         4333.79
_chemical_name_systematic
;
?
;
_space_group_IT_number           86
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      86
_symmetry_space_group_name_Hall  '-P 4bc'
_symmetry_space_group_name_H-M   'P 42/n :2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   20.580(3)
_cell_length_b                   20.580(3)
_cell_length_c                   22.970(4)
_cell_measurement_reflns_used    36294
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      31.0074
_cell_measurement_theta_min      2.1686
_cell_volume                     9729(3)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_molecular_graphics    'CrystalStructure3.7.0(Rigaku/MSC Inc.,2005)'
_computing_publication_material  'CrystalStructure3.7.0(Rigaku/MSC Inc.,2005)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0410
_diffrn_reflns_av_sigmaI/netI    0.0237
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            75221
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.17
_exptl_absorpt_coefficient_mu    1.053
_exptl_absorpt_correction_T_max  0.8284
_exptl_absorpt_correction_T_min  0.7165
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             4374.2
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.28
_refine_diff_density_max         2.790
_refine_diff_density_min         -1.457
_refine_diff_density_rms         0.177
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.683
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     722
_refine_ls_number_reflns         9535
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.683
_refine_ls_R_factor_all          0.1232
_refine_ls_R_factor_gt           0.1174
_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)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3616
_refine_ls_wR_factor_ref         0.3717
_reflns_number_gt                8635
_reflns_number_total             9535
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b716114j.txt
_cod_data_source_block           shelxl
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Numerical' changed to 'numerical'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 42/n'
_cod_original_formula_sum
'C163.40 H120 Cu8.50 F25.80 N54 O19.20 P3.60 S1.40'
_cod_database_code               7003434
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x+1/2, z+1/2'
'-x+1/2, -y+1/2, z'
'y+1/2, -x, z+1/2'
'-x, -y, -z'
'y, -x-1/2, -z-1/2'
'x-1/2, y-1/2, -z'
'-y-1/2, x, -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 0.48522(3) 0.65591(3) 0.21141(3) 0.0430(3) Uani 1 1 d . . .
Cu2 Cu 0.66170(3) 0.57305(3) 0.23245(3) 0.0439(3) Uani 1 1 d . . .
Cu3 Cu 0.7500 0.7500 0.2500 0.0641(8) Uani 0.50 4 d SP . .
S1 S 0.8186(2) 0.3631(3) 0.05182(17) 0.0627(12) Uani 0.35 1 d P . .
P1 P 0.10890(14) 0.34120(11) 0.06802(11) 0.0597(7) Uani 0.65 1 d P . .
P2 P 0.5000 0.5000 0.0000 0.0607(12) Uani 0.50 2 d SP . .
F1 F 0.7069(9) 0.3189(7) 0.0244(14) 0.204(15) Uani 0.35 1 d P . .
F2 F 0.7121(13) 0.4063(9) -0.0106(7) 0.178(13) Uani 0.35 1 d P . .
F3 F 0.7041(6) 0.4102(6) 0.0706(5) 0.077(3) Uani 0.35 1 d P . .
F4 F 0.0863(5) 0.3726(4) 0.0077(3) 0.114(3) Uani 0.65 1 d P . .
F5 F 0.1307(3) 0.3082(4) 0.1283(3) 0.0839(19) Uani 0.65 1 d P . .
F6 F 0.1044(4) 0.4114(3) 0.0987(3) 0.096(3) Uani 0.65 1 d P . .
F7 F 0.0341(3) 0.3334(3) 0.0885(3) 0.0780(18) Uani 0.65 1 d P . .
F8 F 0.1036(4) 0.2718(3) 0.0378(3) 0.086(2) Uani 0.65 1 d P . .
F9 F 0.1818(4) 0.3471(5) 0.0498(3) 0.133(4) Uani 0.65 1 d P . .
F10 F 0.5246(4) 0.5097(4) 0.0656(3) 0.073(2) Uani 0.50 1 d P . .
F11 F 0.4322(5) 0.5315(5) 0.0160(3) 0.082(2) Uani 0.50 1 d P . .
F12 F 0.4765(5) 0.4282(4) 0.0133(4) 0.087(3) Uani 0.50 1 d P . .
O1 O 0.57425(17) 0.61953(17) 0.18929(15) 0.0442(8) Uani 1 1 d . . .
O2 O 0.76758(19) 0.53355(19) 0.22896(15) 0.0475(9) Uani 1 1 d . . .
O3 O 0.70004(18) 0.65606(18) 0.26930(15) 0.0460(9) Uani 1 1 d . . .
O4 O 0.8459(6) 0.4304(6) 0.0522(5) 0.060(3) Uani 0.35 1 d P . .
O5 O 0.8475(6) 0.3232(5) 0.0078(4) 0.046(2) Uani 0.35 1 d P . .
O6 O 0.8170(6) 0.3465(8) 0.1110(4) 0.074(4) Uani 0.35 1 d P . .
O7 O 0.9293(14) 0.5041(10) 0.0263(10) 0.109(10) Uani 0.25 1 d P . .
O8 O 0.1276(5) 0.5544(7) 0.0606(5) 0.103(4) Uani 0.50 1 d P . .
N1 N 0.4087(2) 0.7204(2) 0.2048(2) 0.0457(10) Uani 1 1 d . . .
N2 N 0.4532(3) 0.7403(3) 0.0527(2) 0.0783(18) Uani 1 1 d . . .
H7 H 0.4854 0.7271 0.0305 0.094 Uiso 1 1 calc R . .
H8 H 0.4231 0.7661 0.0384 0.094 Uiso 1 1 calc R . .
N3 N 0.4932(2) 0.6824(2) 0.1326(2) 0.0451(10) Uani 1 1 d . . .
N4 N 0.5447(2) 0.6627(2) 0.1001(2) 0.0498(11) Uani 1 1 d . . .
N5 N 0.6876(2) 0.5803(2) 0.14889(19) 0.0430(9) Uani 1 1 d . . .
N6 N 0.8403(2) 0.5003(2) 0.1610(2) 0.0498(11) Uani 1 1 d . . .
N7 N 0.8766(2) 0.4757(2) 0.20711(19) 0.0455(10) Uani 1 1 d . . .
N8 N 0.9546(3) 0.4451(3) 0.1393(2) 0.0715(16) Uani 1 1 d . . .
H12 H 0.9320 0.4621 0.1106 0.086 Uiso 1 1 calc R . .
H13 H 0.9921 0.4261 0.1321 0.086 Uiso 1 1 calc R . .
N9 N 0.9458(2) 0.4356(2) 0.2962(2) 0.0512(11) Uani 1 1 d . . .
N10 N 0.6136(2) 0.4850(2) 0.2288(2) 0.0484(11) Uani 1 1 d . . .
N11 N 0.6041(3) 0.4924(3) 0.3866(2) 0.0779(18) Uani 1 1 d . . .
H26 H 0.6173 0.5196 0.4137 0.093 Uiso 1 1 calc R . .
H27 H 0.5840 0.4563 0.3964 0.093 Uiso 1 1 calc R . .
N12 N 0.6442(2) 0.5585(2) 0.3122(2) 0.0513(11) Uani 1 1 d . . .
N13 N 0.6665(2) 0.6017(2) 0.35304(19) 0.0524(11) Uani 1 1 d . . .
N14 N 0.7500 0.7500 0.3331(3) 0.0523(15) Uani 1 2 d S . .
C1 C 0.3721(3) 0.7452(3) 0.2473(3) 0.0560(13) Uani 1 1 d . . .
H1 H 0.3787 0.7298 0.2859 0.067 Uiso 1 1 calc R . .
C2 C 0.3246(3) 0.7926(3) 0.2383(3) 0.0511(13) Uani 1 1 d . . .
C3 C 0.2893(3) 0.8186(3) 0.2849(3) 0.0628(16) Uani 1 1 d . . .
H2 H 0.2979 0.8047 0.3236 0.075 Uiso 1 1 calc R . .
C4 C 0.2418(3) 0.8647(3) 0.2741(4) 0.0690(19) Uani 1 1 d . . .
H3 H 0.2177 0.8823 0.3056 0.083 Uiso 1 1 calc R . .
C5 C 0.2291(3) 0.8851(4) 0.2185(4) 0.0703(18) Uani 1 1 d . . .
H4 H 0.1963 0.9168 0.2119 0.084 Uiso 1 1 calc R . .
C6 C 0.2645(3) 0.8595(3) 0.1704(3) 0.0633(16) Uani 1 1 d . . .
H5 H 0.2552 0.8738 0.1319 0.076 Uiso 1 1 calc R . .
C7 C 0.3131(3) 0.8131(3) 0.1802(3) 0.0571(14) Uani 1 1 d . . .
C8 C 0.3525(3) 0.7863(3) 0.1362(3) 0.0646(16) Uani 1 1 d . . .
H6 H 0.3455 0.7984 0.0968 0.078 Uiso 1 1 calc R . .
C9 C 0.3996(3) 0.7441(3) 0.1493(2) 0.0512(13) Uani 1 1 d . . .
C10 C 0.4499(3) 0.7210(3) 0.1083(3) 0.0564(14) Uani 1 1 d . . .
C11 C 0.5845(3) 0.6305(2) 0.1348(2) 0.0412(10) Uani 1 1 d . . .
C12 C 0.6467(2) 0.6061(2) 0.1104(2) 0.0425(11) Uani 1 1 d . . .
C13 C 0.6608(3) 0.6076(3) 0.0502(2) 0.0542(14) Uani 1 1 d . . .
H9 H 0.6306 0.6253 0.0233 0.065 Uiso 1 1 calc R . .
C14 C 0.7182(3) 0.5833(3) 0.0319(3) 0.0600(15) Uani 1 1 d . . .
H10 H 0.7290 0.5840 -0.0083 0.072 Uiso 1 1 calc R . .
C15 C 0.7615(3) 0.5573(3) 0.0725(2) 0.0537(13) Uani 1 1 d . . .
H11 H 0.8022 0.5407 0.0600 0.064 Uiso 1 1 calc R . .
C16 C 0.7452(2) 0.5557(3) 0.1298(2) 0.0449(11) Uani 1 1 d . . .
C17 C 0.7857(2) 0.5288(2) 0.1771(2) 0.0415(11) Uani 1 1 d . . .
C18 C 0.9323(3) 0.4480(3) 0.1932(2) 0.0484(12) Uani 1 1 d . . .
C19 C 0.9706(2) 0.4219(3) 0.2427(2) 0.0443(11) Uani 1 1 d . . .
C20 C 1.0268(3) 0.3882(3) 0.2344(2) 0.0482(12) Uani 1 1 d . . .
H14 H 1.0421 0.3801 0.1961 0.058 Uiso 1 1 calc R . .
C21 C 1.0621(3) 0.3654(3) 0.2831(2) 0.0484(12) Uani 1 1 d . . .
C22 C 1.1209(3) 0.3300(3) 0.2781(3) 0.0635(16) Uani 1 1 d . . .
H15 H 1.1380 0.3187 0.2410 0.076 Uiso 1 1 calc R . .
C23 C 1.1527(4) 0.3124(4) 0.3288(3) 0.075(2) Uani 1 1 d . . .
H16 H 1.1923 0.2888 0.3263 0.090 Uiso 1 1 calc R . .
C24 C 1.1283(4) 0.3282(4) 0.3829(4) 0.081(2) Uani 1 1 d . . .
H17 H 1.1509 0.3136 0.4165 0.097 Uiso 1 1 calc R . .
C25 C 1.0736(4) 0.3638(4) 0.3900(3) 0.082(2) Uani 1 1 d . . .
H18 H 1.0588 0.3757 0.4276 0.098 Uiso 1 1 calc R . .
C26 C 1.0386(3) 0.3829(3) 0.3386(3) 0.0574(14) Uani 1 1 d . . .
C27 C 0.9788(3) 0.4169(3) 0.3416(3) 0.0590(15) Uani 1 1 d . . .
H19 H 0.9617 0.4266 0.3790 0.071 Uiso 1 1 calc R . .
C28 C 0.5951(3) 0.4527(3) 0.1827(3) 0.0566(14) Uani 1 1 d . . .
H20 H 0.6100 0.4676 0.1460 0.068 Uiso 1 1 calc R . .
C29 C 0.5543(3) 0.3968(3) 0.1834(3) 0.0631(17) Uani 1 1 d . . .
C30 C 0.5375(4) 0.3649(3) 0.1333(4) 0.081(2) Uani 1 1 d . . .
H21 H 0.5547 0.3777 0.0967 0.097 Uiso 1 1 calc R . .
C31 C 0.4935(4) 0.3121(4) 0.1378(4) 0.078(2) Uani 1 1 d . . .
H22 H 0.4781 0.2910 0.1037 0.094 Uiso 1 1 calc R . .
C32 C 0.4736(4) 0.2921(3) 0.1914(5) 0.086(3) Uani 1 1 d . . .
H23 H 0.4464 0.2549 0.1938 0.103 Uiso 1 1 calc R . .
C33 C 0.4906(3) 0.3225(3) 0.2415(4) 0.075(2) Uani 1 1 d . . .
H24 H 0.4744 0.3076 0.2779 0.090 Uiso 1 1 calc R . .
C34 C 0.5330(3) 0.3768(3) 0.2389(3) 0.0615(16) Uani 1 1 d . . .
C35 C 0.5525(3) 0.4111(3) 0.2886(3) 0.0603(15) Uani 1 1 d . . .
H25 H 0.5388 0.3975 0.3261 0.072 Uiso 1 1 calc R . .
C36 C 0.5912(3) 0.4639(3) 0.2824(3) 0.0533(13) Uani 1 1 d . . .
C37 C 0.6146(3) 0.5060(3) 0.3307(2) 0.0553(14) Uani 1 1 d . . .
C38 C 0.6945(3) 0.6498(3) 0.3240(2) 0.0495(13) Uani 1 1 d . . .
C39 C 0.7224(3) 0.6998(3) 0.3618(2) 0.0496(12) Uani 1 1 d . . .
C40 C 0.7224(3) 0.6986(3) 0.4212(3) 0.0604(15) Uani 1 1 d . . .
H28 H 0.7038 0.6630 0.4415 0.073 Uiso 1 1 calc R . .
C41 C 0.7500 0.7500 0.4515(3) 0.064(2) Uani 1 2 d S . .
H29 H 0.7500 0.7500 0.4929 0.077 Uiso 1 2 calc SR . .
C42 C 0.7289(10) 0.3782(11) 0.0315(19) 0.115(12) Uani 0.35 1 d P . .
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'
Cu Cu 0.3201 1.2651 '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'
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'
S S 0.1246 0.1234 '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
N3 Cu1 N7 177.04(19) . 6_576 ?
N3 Cu1 O1 77.90(16) . . ?
N7 Cu1 O1 101.45(17) 6_576 . ?
N3 Cu1 N1 79.13(18) . . ?
N7 Cu1 N1 102.07(19) 6_576 . ?
O1 Cu1 N1 154.29(17) . . ?
N3 Cu1 O2 109.41(17) . 6_576 ?
N7 Cu1 O2 73.43(16) 6_576 6_576 ?
O1 Cu1 O2 90.64(15) . 6_576 ?
N1 Cu1 O2 86.21(16) . 6_576 ?
N3 Cu1 N9 102.95(19) . 6_576 ?
N7 Cu1 N9 74.16(18) 6_576 6_576 ?
O1 Cu1 N9 92.57(16) . 6_576 ?
N1 Cu1 N9 103.72(18) . 6_576 ?
O2 Cu1 N9 147.43(15) 6_576 6_576 ?
N12 Cu2 N5 173.5(2) . . ?
N12 Cu2 O3 78.86(18) . . ?
N5 Cu2 O3 103.32(15) . . ?
N12 Cu2 N10 79.0(2) . . ?
N5 Cu2 N10 98.89(18) . . ?
O3 Cu2 N10 157.78(16) . . ?
N12 Cu2 O1 109.82(17) . . ?
N5 Cu2 O1 76.15(16) . . ?
O3 Cu2 O1 97.68(14) . . ?
N10 Cu2 O1 88.38(17) . . ?
N12 Cu2 O2 99.02(17) . . ?
N5 Cu2 O2 75.08(16) . . ?
O3 Cu2 O2 86.86(15) . . ?
N10 Cu2 O2 98.11(16) . . ?
O1 Cu2 O2 151.15(12) . . ?
N14 Cu3 N14 180.000(1) . 6_576 ?
N14 Cu3 O3 78.56(9) . 3_665 ?
N14 Cu3 O3 101.44(9) 6_576 3_665 ?
N14 Cu3 O3 101.44(9) . 6_576 ?
N14 Cu3 O3 78.56(9) 6_576 6_576 ?
O3 Cu3 O3 92.26(3) 3_665 6_576 ?
N14 Cu3 O3 101.44(9) . 8_756 ?
N14 Cu3 O3 78.56(9) 6_576 8_756 ?
O3 Cu3 O3 92.26(3) 3_665 8_756 ?
O3 Cu3 O3 157.11(18) 6_576 8_756 ?
N14 Cu3 O3 78.56(9) . . ?
N14 Cu3 O3 101.44(9) 6_576 . ?
O3 Cu3 O3 157.12(18) 3_665 . ?
O3 Cu3 O3 92.25(4) 6_576 . ?
O3 Cu3 O3 92.26(3) 8_756 . ?
O6 S1 O5 123.6(8) . . ?
O6 S1 O4 103.2(9) . . ?
O5 S1 O4 112.4(7) . . ?
O6 S1 C42 104.5(13) . . ?
O5 S1 C42 108.6(13) . . ?
O4 S1 C42 102.2(8) . . ?
F9 P1 F8 91.1(4) . . ?
F9 P1 F4 90.8(5) . . ?
F8 P1 F4 87.9(4) . . ?
F9 P1 F5 89.8(5) . . ?
F8 P1 F5 90.9(4) . . ?
F4 P1 F5 178.7(5) . . ?
F9 P1 F6 95.9(5) . . ?
F8 P1 F6 172.7(5) . . ?
F4 P1 F6 90.0(4) . . ?
F5 P1 F6 91.1(4) . . ?
F9 P1 F7 178.2(5) . . ?
F8 P1 F7 88.4(4) . . ?
F4 P1 F7 90.9(5) . . ?
F5 P1 F7 88.5(4) . . ?
F6 P1 F7 84.6(4) . . ?
F11 P2 F11 179.997(1) 5_665 . ?
F11 P2 F12 86.1(5) 5_665 . ?
F11 P2 F12 93.9(5) . . ?
F11 P2 F12 93.9(5) 5_665 5_665 ?
F11 P2 F12 86.1(5) . 5_665 ?
F12 P2 F12 179.998(1) . 5_665 ?
F11 P2 F10 89.5(4) 5_665 . ?
F11 P2 F10 90.5(4) . . ?
F12 P2 F10 91.8(4) . . ?
F12 P2 F10 88.2(4) 5_665 . ?
F11 P2 F10 90.5(4) 5_665 5_665 ?
F11 P2 F10 89.5(4) . 5_665 ?
F12 P2 F10 88.2(4) . 5_665 ?
F12 P2 F10 91.8(4) 5_665 5_665 ?
F10 P2 F10 179.997(1) . 5_665 ?
C11 O1 Cu1 108.9(3) . . ?
C11 O1 Cu2 111.6(3) . . ?
Cu1 O1 Cu2 139.28(18) . . ?
C17 O2 Cu1 109.1(3) . 8_756 ?
C17 O2 Cu2 109.8(3) . . ?
Cu1 O2 Cu2 140.14(17) 8_756 . ?
C38 O3 Cu2 106.7(4) . . ?
C38 O3 Cu3 109.0(4) . . ?
Cu2 O3 Cu3 144.20(17) . . ?
C1 N1 C9 117.6(5) . . ?
C1 N1 Cu1 128.5(4) . . ?
C9 N1 Cu1 113.6(4) . . ?
C10 N3 N4 118.4(5) . . ?
C10 N3 Cu1 121.2(4) . . ?
N4 N3 Cu1 120.4(3) . . ?
C11 N4 N3 107.7(4) . . ?
C12 N5 C16 119.0(5) . . ?
C12 N5 Cu2 119.9(4) . . ?
C16 N5 Cu2 121.0(4) . . ?
C17 N6 N7 113.9(5) . . ?
C18 N7 N6 116.1(4) . . ?
C18 N7 Cu1 124.0(4) . 8_756 ?
N6 N7 Cu1 119.9(3) . 8_756 ?
C27 N9 C19 117.8(5) . . ?
C27 N9 Cu1 130.9(4) . 8_756 ?
C19 N9 Cu1 111.1(4) . 8_756 ?
C28 N10 C36 117.6(5) . . ?
C28 N10 Cu2 128.2(4) . . ?
C36 N10 Cu2 113.5(4) . . ?
C37 N12 N13 118.0(5) . . ?
C37 N12 Cu2 122.2(4) . . ?
N13 N12 Cu2 119.7(4) . . ?
C38 N13 N12 106.6(4) . . ?
C39 N14 C39 121.5(7) . 3_665 ?
C39 N14 Cu3 119.2(3) . . ?
C39 N14 Cu3 119.2(3) 3_665 . ?
N1 C1 C2 123.6(6) . . ?
C1 C2 C3 121.1(6) . . ?
C1 C2 C7 117.7(6) . . ?
C3 C2 C7 121.2(6) . . ?
C4 C3 C2 119.4(7) . . ?
C5 C4 C3 120.9(7) . . ?
C4 C5 C6 120.8(6) . . ?
C7 C6 C5 119.4(6) . . ?
C6 C7 C8 124.2(6) . . ?
C6 C7 C2 118.3(6) . . ?
C8 C7 C2 117.5(5) . . ?
C9 C8 C7 120.7(6) . . ?
C8 C9 N1 122.5(6) . . ?
C8 C9 C10 125.1(6) . . ?
N1 C9 C10 112.2(5) . . ?
N3 C10 N2 123.3(6) . . ?
N3 C10 C9 113.5(5) . . ?
N2 C10 C9 123.1(5) . . ?
O1 C11 N4 124.9(5) . . ?
O1 C11 C12 116.6(4) . . ?
N4 C11 C12 118.5(4) . . ?
N5 C12 C13 121.8(5) . . ?
N5 C12 C11 115.5(4) . . ?
C13 C12 C11 122.6(5) . . ?
C14 C13 C12 118.5(5) . . ?
C13 C14 C15 119.5(6) . . ?
C16 C15 C14 119.9(6) . . ?
C15 C16 N5 121.2(5) . . ?
C15 C16 C17 125.7(5) . . ?
N5 C16 C17 113.1(5) . . ?
O2 C17 N6 123.7(5) . . ?
O2 C17 C16 120.2(5) . . ?
N6 C17 C16 116.1(5) . . ?
N7 C18 N8 123.2(5) . . ?
N7 C18 C19 115.7(5) . . ?
N8 C18 C19 121.1(5) . . ?
N9 C19 C20 123.5(5) . . ?
N9 C19 C18 114.6(5) . . ?
C20 C19 C18 121.9(5) . . ?
C19 C20 C21 119.6(5) . . ?
C26 C21 C20 117.0(5) . . ?
C26 C21 C22 119.9(6) . . ?
C20 C21 C22 123.0(5) . . ?
C23 C22 C21 117.9(6) . . ?
C24 C23 C22 121.7(6) . . ?
C25 C24 C23 122.6(7) . . ?
C24 C25 C26 117.8(7) . . ?
C21 C26 C27 117.9(5) . . ?
C21 C26 C25 120.0(6) . . ?
C27 C26 C25 122.0(6) . . ?
N9 C27 C26 123.9(6) . . ?
N10 C28 C29 125.0(6) . . ?
C30 C29 C34 122.7(7) . . ?
C30 C29 C28 121.8(7) . . ?
C34 C29 C28 115.5(6) . . ?
C29 C30 C31 117.9(8) . . ?
C32 C31 C30 119.3(8) . . ?
C33 C32 C31 123.4(7) . . ?
C32 C33 C34 119.0(8) . . ?
C35 C34 C29 119.9(6) . . ?
C35 C34 C33 122.6(7) . . ?
C29 C34 C33 117.4(7) . . ?
C36 C35 C34 119.2(6) . . ?
C35 C36 N10 122.8(6) . . ?
C35 C36 C37 125.4(6) . . ?
N10 C36 C37 111.9(5) . . ?
N12 C37 N11 124.0(6) . . ?
N12 C37 C36 112.9(5) . . ?
N11 C37 C36 123.0(6) . . ?
O3 C38 N13 127.8(5) . . ?
O3 C38 C39 118.7(5) . . ?
N13 C38 C39 113.5(5) . . ?
N14 C39 C40 120.1(6) . . ?
N14 C39 C38 114.4(5) . . ?
C40 C39 C38 125.5(5) . . ?
C39 C40 C41 119.2(6) . . ?
C40 C41 C40 119.8(8) 3_665 . ?
F2 C42 F3 103(2) . . ?
F2 C42 F1 105(3) . . ?
F3 C42 F1 117(3) . . ?
F2 C42 S1 124(2) . . ?
F3 C42 S1 108(2) . . ?
F1 C42 S1 102.1(15) . . ?
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 N3 1.898(5) . ?
Cu1 N7 1.997(4) 6_576 ?
Cu1 O1 2.043(4) . ?
Cu1 N1 2.064(4) . ?
Cu1 O2 2.312(4) 6_576 ?
Cu1 N9 2.336(5) 6_576 ?
Cu2 N12 1.891(5) . ?
Cu2 N5 1.998(4) . ?
Cu2 O3 2.063(4) . ?
Cu2 N10 2.067(5) . ?
Cu2 O1 2.266(4) . ?
Cu2 O2 2.327(4) . ?
Cu3 N14 1.908(6) . ?
Cu3 N14 1.908(6) 6_576 ?
Cu3 O3 2.234(4) 3_665 ?
Cu3 O3 2.234(4) 6_576 ?
Cu3 O3 2.234(4) 8_756 ?
Cu3 O3 2.234(4) . ?
S1 O6 1.402(12) . ?
S1 O5 1.432(9) . ?
S1 O4 1.494(15) . ?
S1 C42 1.93(2) . ?
P1 F9 1.562(7) . ?
P1 F8 1.592(6) . ?
P1 F4 1.597(7) . ?
P1 F5 1.606(7) . ?
P1 F6 1.610(6) . ?
P1 F7 1.619(6) . ?
P2 F11 1.581(9) 5_665 ?
P2 F11 1.581(9) . ?
P2 F12 1.585(8) . ?
P2 F12 1.585(8) 5_665 ?
P2 F10 1.602(7) . ?
P2 F10 1.602(7) 5_665 ?
F1 C42 1.31(3) . ?
F2 C42 1.18(4) . ?
F3 C42 1.23(3) . ?
O1 C11 1.290(6) . ?
O2 C17 1.252(6) . ?
O2 Cu1 2.312(4) 8_756 ?
O3 C38 1.269(6) . ?
N1 C1 1.336(8) . ?
N1 C9 1.378(7) . ?
N2 C10 1.339(8) . ?
N3 C10 1.317(7) . ?
N3 N4 1.358(6) . ?
N4 C11 1.320(7) . ?
N5 C12 1.332(7) . ?
N5 C16 1.361(7) . ?
N6 C17 1.319(7) . ?
N6 N7 1.391(7) . ?
N7 C18 1.321(7) . ?
N7 Cu1 1.997(4) 8_756 ?
N8 C18 1.323(8) . ?
N9 C27 1.303(8) . ?
N9 C19 1.360(8) . ?
N9 Cu1 2.336(5) 8_756 ?
N10 C28 1.306(8) . ?
N10 C36 1.383(7) . ?
N11 C37 1.331(8) . ?
N12 C37 1.311(8) . ?
N12 N13 1.371(7) . ?
N13 C38 1.325(7) . ?
N14 C39 1.351(6) . ?
N14 C39 1.351(6) 3_665 ?
C1 C2 1.396(8) . ?
C2 C3 1.400(9) . ?
C2 C7 1.418(9) . ?
C3 C4 1.384(10) . ?
C4 C5 1.370(11) . ?
C5 C6 1.424(10) . ?
C6 C7 1.402(9) . ?
C7 C8 1.408(9) . ?
C8 C9 1.336(8) . ?
C9 C10 1.478(8) . ?
C11 C12 1.484(7) . ?
C12 C13 1.413(8) . ?
C13 C14 1.349(9) . ?
C14 C15 1.396(9) . ?
C15 C16 1.358(8) . ?
C16 C17 1.478(7) . ?
C18 C19 1.484(8) . ?
C19 C20 1.360(8) . ?
C20 C21 1.416(8) . ?
C21 C26 1.409(8) . ?
C21 C22 1.418(9) . ?
C22 C23 1.384(10) . ?
C23 C24 1.379(11) . ?
C24 C25 1.353(11) . ?
C25 C26 1.437(9) . ?
C26 C27 1.418(9) . ?
C28 C29 1.424(9) . ?
C29 C30 1.370(10) . ?
C29 C34 1.409(10) . ?
C30 C31 1.416(11) . ?
C31 C32 1.362(12) . ?
C32 C33 1.356(12) . ?
C33 C34 1.419(9) . ?
C34 C35 1.401(10) . ?
C35 C36 1.354(9) . ?
C36 C37 1.488(9) . ?
C38 C39 1.463(8) . ?
C39 C40 1.365(8) . ?
C40 C41 1.387(7) . ?
C41 C40 1.387(7) 3_665 ?
