#------------------------------------------------------------------------------
#$Date: 2016-03-24 01:54:54 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179546 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/15/4501529.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_4501529
loop_
_publ_author_name
'Rivera-Carrillo, Marlyn'
'Chakraborty, Indranil'
'Raptis, Raphael G.'
_publ_section_title
;
 Systematic Synthesis of a Metal Organic Framework Based on Triangular
 Cu3(μ3-OH) Secondary Building Units: From a 0-D Complex to a 1-D Chain
 and a 3-D Lattice
;
_journal_issue                   6
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2606
_journal_paper_doi               10.1021/cg100060p
_journal_volume                  10
_journal_year                    2010
_chemical_formula_moiety
{[Cu3(OH)(C3H3N2)3]2(C10H8N2)3},4(SO3CF3),3(H2O)
_chemical_formula_sum            'C52 H50 Cu6 F12 N18 O17 S4'
_chemical_formula_weight         1936.60
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           106
_symmetry_space_group_name_Hall  'P 4c -2ab'
_symmetry_space_group_name_H-M   'P 42 b c'
_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            4
_cell_length_a                   18.853(2)
_cell_length_b                   18.853(2)
_cell_length_c                   20.639(3)
_cell_measurement_temperature    298(2)
_cell_volume                     7335.8(15)
_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  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.1259
_diffrn_reflns_av_sigmaI/netI    0.1021
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            33568
_diffrn_reflns_theta_full        23.33
_diffrn_reflns_theta_max         23.33
_diffrn_reflns_theta_min         2.16
_exptl_absorpt_coefficient_mu    1.928
_exptl_absorpt_correction_T_max  0.8016
_exptl_absorpt_correction_T_min  0.7229
_exptl_absorpt_correction_type   'empirical SADABS'
_exptl_absorpt_process_details
'Blessing, R. (1995) Acta Crystallogr., A51, 33-38'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.753
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3880
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.472
_refine_diff_density_min         -0.650
_refine_diff_density_rms         0.123
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.04(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.185
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     398
_refine_ls_number_reflns         5257
_refine_ls_number_restraints     34
_refine_ls_restrained_S_all      1.189
_refine_ls_R_factor_all          0.1522
_refine_ls_R_factor_gt           0.0846
_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)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1925
_refine_ls_wR_factor_ref         0.2193
_reflns_number_gt                2969
_reflns_number_total             5257
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg100060p_si_002.cif
_cod_data_source_block           zsl2
_cod_original_sg_symbol_H-M      P42bc
_cod_database_code               4501529
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x, z+1/2'
'-x, -y, z'
'y, -x, z+1/2'
'-x+1/2, y+1/2, z'
'-y+1/2, -x+1/2, z+1/2'
'x+1/2, -y+1/2, z'
'y+1/2, x+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
Cu1 Cu 0.28151(11) 0.92811(12) 0.64776(11) 0.0735(7) Uani 1 1 d .
Cu2 Cu 0.36219(10) 0.80166(10) 0.73151(10) 0.0636(6) Uani 1 1 d .
Cu3 Cu 0.43378(10) 0.85375(10) 0.59561(10) 0.0584(5) Uani 1 1 d .
O1 O 0.3734(5) 0.8825(5) 0.6705(5) 0.052(3) Uani 1 1 d .
H1B H 0.4007 0.9185 0.6940 0.063 Uiso 1 1 calc R
N1 N 0.2505(8) 0.9050(7) 0.7337(8) 0.075(4) Uani 1 1 d .
N2 N 0.2800(7) 0.8524(8) 0.7666(8) 0.081(5) Uani 1 1 d .
C1 C 0.2510(14) 0.8468(14) 0.8257(10) 0.117(8) Uani 1 1 d .
H1A H 0.2624 0.8124 0.8562 0.141 Uiso 1 1 calc R
C2 C 0.2012(12) 0.9004(14) 0.8344(10) 0.108(7) Uani 1 1 d .
H2A H 0.1736 0.9099 0.8708 0.129 Uiso 1 1 calc R
C3 C 0.2025(11) 0.9341(11) 0.7790(13) 0.117(9) Uani 1 1 d .
H3A H 0.1745 0.9736 0.7703 0.140 Uiso 1 1 calc R
N3 N 0.4581(8) 0.7710(7) 0.7111(6) 0.064(4) Uani 1 1 d .
N4 N 0.4922(7) 0.8001(6) 0.6590(6) 0.054(3) Uani 1 1 d .
C4 C 0.5549(9) 0.7770(11) 0.6586(10) 0.080(6) Uani 1 1 d .
H4A H 0.5868 0.7858 0.6252 0.096 Uiso 1 1 calc R
C5 C 0.5716(11) 0.7369(12) 0.7134(11) 0.101(7) Uani 1 1 d .
H5A H 0.6145 0.7169 0.7261 0.121 Uiso 1 1 calc R
C6 C 0.5084(11) 0.7353(11) 0.7425(10) 0.096(7) Uani 1 1 d .
H6A H 0.5002 0.7115 0.7812 0.115 Uiso 1 1 calc R
N5 N 0.3721(7) 0.9101(6) 0.5383(6) 0.055(3) Uani 1 1 d .
N6 N 0.3146(7) 0.9390(8) 0.5587(8) 0.068(4) Uani 1 1 d .
C7 C 0.2856(10) 0.9780(10) 0.5103(11) 0.087(6) Uani 1 1 d .
H7A H 0.2448 1.0055 0.5136 0.104 Uiso 1 1 calc R
C8 C 0.3258(11) 0.9705(10) 0.4568(9) 0.078(5) Uani 1 1 d .
H8A H 0.3186 0.9912 0.4165 0.093 Uiso 1 1 calc R
C9 C 0.3819(11) 0.9237(11) 0.4756(9) 0.085(6) Uani 1 1 d .
H9A H 0.4179 0.9063 0.4493 0.102 Uiso 1 1 calc R
N7 N 0.3351(5) 0.7177(5) 0.7886(4) 0.070(4) Uani 1 1 d G
C10 C 0.2729(6) 0.6816(7) 0.7740(4) 0.089(7) Uani 1 1 d G
H10A H 0.2509 0.6885 0.7341 0.107 Uiso 1 1 calc R
C11 C 0.2434(5) 0.6353(6) 0.8189(6) 0.076(5) Uani 1 1 d G
H11A H 0.2017 0.6111 0.8090 0.091 Uiso 1 1 calc R
C12 C 0.2761(6) 0.6250(6) 0.8785(5) 0.068(5) Uani 1 1 d G
C13 C 0.3384(6) 0.6611(7) 0.8932(4) 0.107(8) Uani 1 1 d G
H13A H 0.3603 0.6542 0.9330 0.128 Uiso 1 1 calc R
C14 C 0.3679(5) 0.7074(6) 0.8482(5) 0.075(5) Uani 1 1 d G
H14A H 0.4095 0.7316 0.8581 0.090 Uiso 1 1 calc R
C15 C 0.2416(6) 0.5824(6) 0.9291(5) 0.064(5) Uani 1 1 d G
C16 C 0.2841(4) 0.5355(6) 0.9637(6) 0.090(6) Uani 1 1 d G
H16A H 0.3325 0.5331 0.9551 0.108 Uiso 1 1 calc R
C17 C 0.2544(5) 0.4924(5) 1.0111(5) 0.064(5) Uani 1 1 d G
H17A H 0.2829 0.4611 1.0342 0.076 Uiso 1 1 calc R
N8 N 0.1822(6) 0.4961(5) 1.0239(4) 0.061(4) Uani 1 1 d G
C18 C 0.1396(4) 0.5429(6) 0.9893(5) 0.078(6) Uani 1 1 d G
H18A H 0.0912 0.5453 0.9979 0.093 Uiso 1 1 calc R
C19 C 0.1693(6) 0.5860(5) 0.9420(5) 0.069(5) Uani 1 1 d G
H19A H 0.1408 0.6173 0.9188 0.083 Uiso 1 1 calc R
N9 N 0.1832(4) 0.9606(7) 0.6267(6) 0.073(4) Uani 1 1 d G
C20 C 0.1354(6) 0.9078(5) 0.6094(6) 0.079(5) Uani 1 1 d G
H20A H 0.1516 0.8624 0.5999 0.095 Uiso 1 1 calc R
C21 C 0.0633(5) 0.9229(5) 0.6062(6) 0.096(7) Uani 1 1 d G
H21A H 0.0313 0.8876 0.5946 0.115 Uiso 1 1 calc R
C22 C 0.0391(4) 0.9908(6) 0.6203(6) 0.062(5) Uani 1 1 d G
C23 C 0.0869(6) 1.0436(4) 0.6376(7) 0.090(7) Uani 1 1 d G
H23A H 0.0707 1.0890 0.6471 0.107 Uiso 1 1 calc R
C24 C 0.1590(5) 1.0285(6) 0.6408(7) 0.138(11) Uani 1 1 d G
H24A H 0.1910 1.0638 0.6524 0.166 Uiso 1 1 calc R
S1S S 0.2682(4) 0.7229(4) 0.5925(3) 0.1206(15) Uani 1 1 d D
O1S O 0.3326(9) 0.7375(8) 0.6191(7) 0.1206(15) Uani 1 1 d D
O2S O 0.2311(8) 0.6635(8) 0.6150(7) 0.1206(15) Uani 1 1 d D
O3S O 0.2205(8) 0.7829(8) 0.5723(8) 0.1206(15) Uani 1 1 d D
C1S C 0.2950(13) 0.7054(12) 0.5142(12) 0.1206(15) Uani 1 1 d D
F1S F 0.3375(7) 0.6463(6) 0.5122(6) 0.1206(15) Uani 1 1 d D
F2S F 0.2455(8) 0.6741(7) 0.4773(7) 0.1206(15) Uani 1 1 d D
F3S F 0.3270(7) 0.7546(7) 0.4820(6) 0.1206(15) Uani 1 1 d D
S2S S 0.5000 0.5000 0.9223(11) 0.337(15) Uani 1 2 d SD
O4S O 0.498(3) 0.4262(13) 0.925(3) 0.337(15) Uani 0.50 1 d PD
O5S O 0.447(2) 0.535(3) 0.955(3) 0.337(15) Uani 0.50 1 d PD
O6S O 0.5707(16) 0.527(3) 0.942(3) 0.337(15) Uani 0.50 1 d PD
C2S C 0.5000 0.5000 0.835(3) 0.337(15) Uani 1 2 d SD
F4S F 0.477(2) 0.4306(17) 0.8199(19) 0.337(15) Uani 0.50 1 d PD
F5S F 0.448(2) 0.547(2) 0.820(3) 0.337(15) Uani 0.50 1 d PD
F6S F 0.5648(17) 0.512(3) 0.823(3) 0.337(15) Uani 0.50 1 d PD
S3S S 0.5269(12) -0.0054(12) 0.2744(7) 0.195(7) Uani 0.50 1 d PD
O7S O 0.5826(19) 0.0359(18) 0.2973(14) 0.195(7) Uani 0.50 1 d PD
O8S O 0.5412(19) -0.0757(13) 0.2664(14) 0.195(7) Uani 0.50 1 d PD
O9S O 0.507(2) 0.0282(13) 0.2113(12) 0.195(7) Uani 0.50 1 d PD
C3S C 0.453(2) -0.0062(16) 0.333(2) 0.195(7) Uani 0.50 1 d PD
F7S F 0.5000 0.0000 0.3851(10) 0.195(7) Uani 1 2 d SD
F8S F 0.4218(16) -0.0716(13) 0.3313(12) 0.195(7) Uani 0.50 1 d PD
F9S F 0.4189(15) 0.0497(14) 0.3160(12) 0.195(7) Uani 0.50 1 d PD
O1W O 0.3345(8) 1.0495(8) 0.6740(9) 0.139(6) Uani 1 1 d .
H1WA H 0.3095 1.0829 0.6584 0.167 Uiso 1 1 d R
H1WB H 0.3391 1.0553 0.7146 0.167 Uiso 1 1 d R
O2W O 0.0252(17) 0.507(4) 1.0912(14) 0.17(3) Uani 0.50 1 d P
H2WA H 0.0328 0.5229 1.0532 0.205 Uiso 0.50 1 d PR
H2WB H 0.0405 0.5401 1.1154 0.205 Uiso 0.50 1 d PR
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'
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'
S S 0.1246 0.1234 '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'
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_3
N1 Cu1 N6 172.9(6) .
N1 Cu1 O1 87.1(5) .
N6 Cu1 O1 89.4(5) .
N1 Cu1 N9 89.3(5) .
N6 Cu1 N9 93.4(5) .
O1 Cu1 N9 172.1(5) .
N3 Cu2 N2 163.9(6) .
N3 Cu2 O1 89.5(5) .
N2 Cu2 O1 86.8(5) .
N3 Cu2 N7 97.3(5) .
N2 Cu2 N7 88.1(6) .
O1 Cu2 N7 171.2(4) .
N5 Cu3 N4 175.7(5) .
N5 Cu3 O1 89.0(5) .
N4 Cu3 O1 86.8(4) .
N5 Cu3 N8 95(2) 4_564
N4 Cu3 N8 89(2) 4_564
O1 Cu3 N8 176(2) 4_564
Cu2 O1 Cu1 112.8(4) .
Cu2 O1 Cu3 110.1(4) .
Cu1 O1 Cu3 115.5(5) .
Cu2 O1 H1B 105.9 .
Cu1 O1 H1B 105.9 .
Cu3 O1 H1B 105.9 .
N2 N1 C3 102.8(15) .
N2 N1 Cu1 121.1(11) .
C3 N1 Cu1 136.0(13) .
N1 N2 C1 110.7(16) .
N1 N2 Cu2 120.5(11) .
C1 N2 Cu2 128.4(16) .
N2 C1 C2 109.7(19) .
N2 C1 H1A 125.2 .
C2 C1 H1A 125.2 .
C3 C2 C1 103.1(18) .
C3 C2 H2A 128.4 .
C1 C2 H2A 128.4 .
C2 C3 N1 113.7(19) .
C2 C3 H3A 123.2 .
N1 C3 H3A 123.2 .
C6 N3 N4 104.5(14) .
C6 N3 Cu2 135.0(12) .
N4 N3 Cu2 119.2(11) .
C4 N4 N3 107.9(15) .
C4 N4 Cu3 133.7(13) .
N3 N4 Cu3 117.5(10) .
N4 C4 C5 113.1(18) .
N4 C4 H4A 123.4 .
C5 C4 H4A 123.4 .
C6 C5 C4 100.1(19) .
C6 C5 H5A 130.0 .
C4 C5 H5A 130.0 .
N3 C6 C5 114(2) .
N3 C6 H6A 123.0 .
C5 C6 H6A 123.0 .
N6 N5 C9 110.7(14) .
N6 N5 Cu3 122.0(11) .
C9 N5 Cu3 127.2(12) .
N5 N6 C7 109.2(15) .
N5 N6 Cu1 122.3(12) .
C7 N6 Cu1 128.5(13) .
C8 C7 N6 108.7(17) .
C8 C7 H7A 125.6 .
N6 C7 H7A 125.6 .
C7 C8 C9 105.0(16) .
C7 C8 H8A 127.5 .
C9 C8 H8A 127.5 .
N5 C9 C8 106.2(15) .
N5 C9 H9A 126.9 .
C8 C9 H9A 126.9 .
C10 N7 C14 120.0 .
C10 N7 Cu2 117.7(6) .
C14 N7 Cu2 120.6(6) .
C11 C10 N7 120.0 .
C11 C10 H10A 120.0 .
N7 C10 H10A 120.0 .
C10 C11 C12 120.0 .
C10 C11 H11A 120.0 .
C12 C11 H11A 120.0 .
C13 C12 C11 120.0 .
C13 C12 C15 119.1(9) .
C11 C12 C15 120.5(9) .
C14 C13 C12 120.0 .
C14 C13 H13A 120.0 .
C12 C13 H13A 120.0 .
C13 C14 N7 120.0 .
C13 C14 H14A 120.0 .
N7 C14 H14A 120.0 .
C16 C15 C19 120.0 .
C16 C15 C12 117.1(9) .
C19 C15 C12 122.8(9) .
C15 C16 C17 120.0 .
C15 C16 H16A 120.0 .
C17 C16 H16A 120.0 .
C16 C17 N8 120.0 .
C16 C17 H17A 120.0 .
N8 C17 H17A 120.0 .
C17 N8 C18 120.0 .
C17 N8 Cu3 116.2(6) 2_655
C18 N8 Cu3 123.7(6) 2_655
N8 C18 C19 120.0 .
N8 C18 H18A 120.0 .
C19 C18 H18A 120.0 .
C18 C19 C15 120.0 .
C18 C19 H19A 120.0 .
C15 C19 H19A 120.0 .
C20 N9 C24 120.0 .
C20 N9 Cu1 116.0(7) .
C24 N9 Cu1 122.8(7) .
C21 C20 N9 120.0 .
C21 C20 H20A 120.0 .
N9 C20 H20A 120.0 .
C20 C21 C22 120.0 .
C20 C21 H21A 120.0 .
C22 C21 H21A 120.0 .
C21 C22 C23 120.0 .
C21 C22 C22 122.1(14) 3_575
C23 C22 C22 117.8(14) 3_575
C24 C23 C22 120.0 .
C24 C23 H23A 120.0 .
C22 C23 H23A 120.0 .
C23 C24 N9 120.0 .
C23 C24 H24A 120.0 .
N9 C24 H24A 120.0 .
O1S S1S O2S 118.3(11) .
O1S S1S O3S 119.5(10) .
O2S S1S O3S 113.3(10) .
O1S S1S C1S 99.0(11) .
O2S S1S C1S 107.7(11) .
O3S S1S C1S 93.4(11) .
F3S C1S F2S 110(2) .
F3S C1S F1S 107.2(19) .
F2S C1S F1S 91.8(16) .
F3S C1S S1S 118.8(17) .
F2S C1S S1S 114.3(17) .
F1S C1S S1S 110.8(17) .
O5S S2S O4S 116(2) .
O5S S2S O6S 111(2) .
O4S S2S O6S 110.2(19) .
O5S S2S C2S 119(3) .
O4S S2S C2S 93(3) .
O6S S2S C2S 106(3) .
F6S C2S F5S 122(3) .
F6S C2S F4S 115(2) .
F5S C2S F4S 109(2) .
F6S C2S S2S 101(4) .
F5S C2S S2S 103(4) .
F4S C2S S2S 102(3) .
O8S S3S O9S 110.8(15) .
O7S S3S O9S 104.6(16) .
O8S S3S C3S 103(2) .
O7S S3S C3S 111(2) .
O9S S3S C3S 113(2) .
F9S C3S F8S 121(3) .
F9S C3S F7S 117(2) .
F8S C3S F7S 112(2) .
F9S C3S S3S 101(3) .
F8S C3S S3S 109(3) .
F7S C3S S3S 92(2) .
H1WA O1W H1WB 109.5 .
H2WA O2W H2WB 103.1 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N1 1.918(15) .
Cu1 N6 1.952(15) .
Cu1 O1 1.991(9) .
Cu1 N9 2.000(8) .
Cu2 N3 1.945(15) .
Cu2 N2 1.960(13) .
Cu2 O1 1.988(9) .
Cu2 N7 2.039(8) .
Cu3 N5 1.970(13) .
Cu3 N4 1.987(13) .
Cu3 O1 1.995(9) .
Cu3 N8 2.007(16) 4_564
O1 H1B 0.9800 .
N1 N2 1.324(18) .
N1 C3 1.41(2) .
N2 C1 1.34(2) .
C1 C2 1.39(3) .
C1 H1A 0.9300 .
C2 C3 1.31(3) .
C2 H2A 0.9300 .
C3 H3A 0.9300 .
N3 C6 1.33(2) .
N3 N4 1.367(17) .
N4 C4 1.259(19) .
C4 C5 1.40(3) .
C4 H4A 0.9300 .
C5 C6 1.33(2) .
C5 H5A 0.9300 .
C6 H6A 0.9300 .
N5 N6 1.284(17) .
N5 C9 1.33(2) .
N6 C7 1.35(2) .
C7 C8 1.35(3) .
C7 H7A 0.9300 .
C8 C9 1.43(2) .
C8 H8A 0.9300 .
C9 H9A 0.9300 .
N7 C10 1.3900 .
N7 C14 1.3900 .
C10 C11 1.3900 .
C10 H10A 0.9300 .
C11 C12 1.3900 .
C11 H11A 0.9300 .
C12 C13 1.3900 .
C12 C15 1.471(10) .
C13 C14 1.3900 .
C13 H13A 0.9300 .
C14 H14A 0.9300 .
C15 C16 1.3900 .
C15 C19 1.3900 .
C16 C17 1.3900 .
C16 H16A 0.9300 .
C17 N8 1.3900 .
C17 H17A 0.9300 .
N8 C18 1.3900 .
N8 Cu3 2.007(7) 2_655
C18 C19 1.3900 .
C18 H18A 0.9300 .
C19 H19A 0.9300 .
N9 C20 1.3900 .
N9 C24 1.3900 .
C20 C21 1.3900 .
C20 H20A 0.9300 .
C21 C22 1.3900 .
C21 H21A 0.9300 .
C22 C23 1.3900 .
C22 C22 1.513(14) 3_575
C23 C24 1.3900 .
C23 H23A 0.9300 .
C24 H24A 0.9300 .
S1S O1S 1.362(16) .
S1S O2S 1.400(15) .
S1S O3S 1.504(15) .
S1S C1S 1.72(2) .
C1S F3S 1.29(2) .
C1S F2S 1.34(2) .
C1S F1S 1.37(2) .
S2S O5S 1.37(2) .
S2S O4S 1.39(2) .
S2S O6S 1.48(2) .
S2S C2S 1.81(7) .
C2S F6S 1.27(3) .
C2S F5S 1.35(3) .
C2S F4S 1.41(3) .
S3S O8S 1.36(2) .
S3S O7S 1.39(2) .
S3S O9S 1.50(2) .
S3S C3S 1.84(5) .
C3S F9S 1.28(3) .
C3S F8S 1.37(3) .
C3S F7S 1.40(3) .
O1W H1WB 0.8500 .
O2W H2WA 0.8500 .
O2W H2WB 0.8500 .
