#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:07:26 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180124 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/22/7102231.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_7102231
loop_
_publ_author_name
'Gómez, Laura'
'Company, Anna'
'Fontrodona, Xavier'
'Ribas, Xavi'
'Costas, Miquel'
_publ_section_title
;
 Self-assembling of nanoscopic molecular rectangles, extended helicates
 and porous-like materials based on macrocyclic dicopper building
 blocks under fine supramolecular control.
;
_journal_issue                   42
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              4410
_journal_page_last               4412
_journal_paper_doi               10.1039/b707508a
_journal_year                    2007
_chemical_formula_moiety
'C84 H112 Cu4 N12 O8, 6(C3 H7 N O), 4(C F3 O3 S)'
_chemical_formula_sum            'C106 H154 Cu4 F12 N18 O26 S4'
_chemical_formula_weight         2708.94
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 108.066(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   47.459(6)
_cell_length_b                   10.8410(13)
_cell_length_c                   25.399(3)
_cell_measurement_temperature    100(2)
_cell_volume                     12424(3)
_computing_cell_refinement       'BRUKER SMART'
_computing_data_collection       'BRUKER SMART'
_computing_data_reduction        'BRUKER Shelxtl'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)/PLATON'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'ccd area detector'
_diffrn_measurement_method       'phi and omega scnas'
_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  0.1294
_diffrn_reflns_av_sigmaI/netI    0.1264
_diffrn_reflns_limit_h_max       63
_diffrn_reflns_limit_h_min       -63
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            94392
_diffrn_reflns_theta_full        28.39
_diffrn_reflns_theta_max         28.39
_diffrn_reflns_theta_min         1.93
_exptl_absorpt_coefficient_mu    0.831
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5327
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.360
_refine_diff_density_min         -0.955
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     729
_refine_ls_number_reflns         15381
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.1410
_refine_ls_R_factor_gt           0.0748
_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)+(0.1091P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1865
_refine_ls_wR_factor_ref         0.2078
_reflns_number_gt                8330
_reflns_number_total             15381
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b707508a.txt
_cod_data_source_block           mc1(5OTf)_CCDC648100
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7102231
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
Cu1 Cu 0.173453(11) 0.59489(5) 0.20136(2) 0.01716(14) Uani 1 1 d .
Cu2 Cu -0.109661(12) 0.61077(5) 0.06559(2) 0.01985(15) Uani 1 1 d .
O1 O 0.13386(6) 0.6260(3) 0.20047(12) 0.0204(7) Uani 1 1 d .
O2 O 0.13260(7) 0.6873(3) 0.28400(12) 0.0283(8) Uani 1 1 d .
O3 O -0.06106(7) 0.5215(4) 0.02171(15) 0.0428(10) Uani 1 1 d .
O4 O -0.06770(7) 0.6017(3) 0.09734(13) 0.0319(8) Uani 1 1 d .
N1 N 0.17613(8) 0.4255(3) 0.23714(14) 0.0226(8) Uani 1 1 d .
N2 N 0.21082(8) 0.5474(3) 0.18570(14) 0.0208(8) Uani 1 1 d .
N3 N 0.18373(8) 0.7725(3) 0.18679(15) 0.0221(8) Uani 1 1 d .
N4 N 0.10846(9) 0.2034(4) -0.04549(16) 0.0290(9) Uani 1 1 d .
N5 N 0.15306(8) 0.3644(4) -0.04916(15) 0.0246(9) Uani 1 1 d .
N6 N 0.11691(8) 0.5603(3) -0.09671(14) 0.0225(8) Uani 1 1 d .
C1 C 0.14862(10) 0.3471(4) 0.22304(18) 0.0245(10) Uani 1 1 d .
H1A H 0.1331 0.3937 0.2313 0.029 Uiso 1 1 calc R
H1B H 0.1527 0.2751 0.2469 0.029 Uiso 1 1 calc R
C2 C 0.18415(11) 0.4588(5) 0.29655(18) 0.0312(12) Uani 1 1 d .
H2A H 0.1859 0.3851 0.3183 0.047 Uiso 1 1 calc R
H2B H 0.1690 0.5106 0.3025 0.047 Uiso 1 1 calc R
H2C H 0.2027 0.5021 0.3074 0.047 Uiso 1 1 calc R
C3 C 0.20097(10) 0.3554(4) 0.2263(2) 0.0279(11) Uani 1 1 d .
H3A H 0.1937 0.3113 0.1915 0.033 Uiso 1 1 calc R
H3B H 0.2090 0.2957 0.2556 0.033 Uiso 1 1 calc R
C4 C 0.22477(10) 0.4449(5) 0.22387(19) 0.0286(11) Uani 1 1 d .
H4A H 0.2347 0.4773 0.2606 0.034 Uiso 1 1 calc R
H4B H 0.2394 0.4035 0.2106 0.034 Uiso 1 1 calc R
C5 C 0.20314(10) 0.5070(4) 0.12738(17) 0.0230(10) Uani 1 1 d .
H5A H 0.2210 0.4946 0.1178 0.035 Uiso 1 1 calc R
H5B H 0.1912 0.5690 0.1038 0.035 Uiso 1 1 calc R
H5C H 0.1922 0.4310 0.1227 0.035 Uiso 1 1 calc R
C6 C 0.22988(10) 0.6596(4) 0.1950(2) 0.0275(11) Uani 1 1 d .
H6A H 0.2457 0.6487 0.1787 0.033 Uiso 1 1 calc R
H6B H 0.2387 0.6741 0.2344 0.033 Uiso 1 1 calc R
C7 C 0.21051(10) 0.7683(4) 0.1683(2) 0.0294(11) Uani 1 1 d .
H7A H 0.2216 0.8444 0.1785 0.035 Uiso 1 1 calc R
H7B H 0.2046 0.7603 0.1283 0.035 Uiso 1 1 calc R
C8 C 0.19056(11) 0.8288(5) 0.2429(2) 0.0323(12) Uani 1 1 d .
H8A H 0.1973 0.9119 0.2419 0.048 Uiso 1 1 calc R
H8B H 0.2057 0.7816 0.2689 0.048 Uiso 1 1 calc R
H8C H 0.1730 0.8291 0.2541 0.048 Uiso 1 1 calc R
C9 C 0.16040(10) 0.8519(4) 0.14864(19) 0.0249(10) Uani 1 1 d .
H9A H 0.1687 0.9330 0.1470 0.030 Uiso 1 1 calc R
H9B H 0.1442 0.8616 0.1641 0.030 Uiso 1 1 calc R
C10 C 0.14811(10) 0.8022(4) 0.09050(18) 0.0217(10) Uani 1 1 d .
C11 C 0.12453(10) 0.7188(4) 0.07761(18) 0.0229(10) Uani 1 1 d .
H11A H 0.1173 0.6916 0.1057 0.027 Uiso 1 1 calc R
C11X C 0.15755(11) 0.8433(4) 0.0465(2) 0.0280(11) Uani 1 1 d .
H11B H 0.1729 0.9002 0.0533 0.034 Uiso 1 1 calc R
C12 C 0.11157(10) 0.6754(4) 0.02425(18) 0.0232(10) Uani 1 1 d .
H12A H 0.0962 0.6186 0.0172 0.028 Uiso 1 1 calc R
C12X C 0.11015(11) 0.2185(4) 0.0547(2) 0.0282(11) Uani 1 1 d .
C13X C 0.11396(11) 0.3445(4) 0.06631(19) 0.0268(11) Uani 1 1 d .
H13A H 0.1074 0.4015 0.0377 0.032 Uiso 1 1 calc R
C14X C 0.12738(10) 0.3857(4) 0.11974(18) 0.0227(10) Uani 1 1 d .
H14A H 0.1299 0.4700 0.1264 0.027 Uiso 1 1 calc R
C15X C 0.13721(10) 0.3042(4) 0.16356(18) 0.0226(10) Uani 1 1 d .
C16X C 0.13385(11) 0.1785(4) 0.1517(2) 0.0297(11) Uani 1 1 d .
H16A H 0.1407 0.1218 0.1802 0.036 Uiso 1 1 calc R
C17X C 0.12081(11) 0.1369(4) 0.0990(2) 0.0309(11) Uani 1 1 d .
H17A H 0.1190 0.0524 0.0925 0.037 Uiso 1 1 calc R
C20 C 0.12068(9) 0.6545(4) 0.23596(18) 0.0193(9) Uani 1 1 d .
C21 C 0.08724(10) 0.6435(4) 0.21315(17) 0.0213(10) Uani 1 1 d .
C22 C 0.07423(10) 0.5822(5) 0.16525(19) 0.0283(11) Uani 1 1 d .
H22A H 0.0862 0.5454 0.1469 0.034 Uiso 1 1 calc R
C23 C 0.04333(10) 0.5721(5) 0.14236(19) 0.0286(11) Uani 1 1 d .
C24 C 0.03001(12) 0.5085(6) 0.0925(2) 0.0442(15) Uani 1 1 d .
H24A H 0.0418 0.4688 0.0744 0.053 Uiso 1 1 calc R
C25 C -0.00018(11) 0.5047(6) 0.0704(2) 0.0428(14) Uani 1 1 d .
H25A H -0.0087 0.4636 0.0371 0.051 Uiso 1 1 calc R
C26 C -0.01865(10) 0.5623(5) 0.0974(2) 0.0309(12) Uani 1 1 d .
C27 C -0.00620(10) 0.6222(5) 0.14621(19) 0.0280(11) Uani 1 1 d .
H27A H -0.0185 0.6593 0.1638 0.034 Uiso 1 1 calc R
C28 C 0.02488(10) 0.6299(4) 0.17095(18) 0.0248(10) Uani 1 1 d .
C29 C 0.03893(11) 0.6914(5) 0.22040(19) 0.0299(11) Uani 1 1 d .
H29A H 0.0273 0.7291 0.2393 0.036 Uiso 1 1 calc R
C30 C 0.06894(10) 0.6983(4) 0.24206(18) 0.0258(10) Uani 1 1 d .
H30A H 0.0775 0.7385 0.2756 0.031 Uiso 1 1 calc R
C31 C -0.05153(11) 0.5616(5) 0.0694(2) 0.0335(12) Uani 1 1 d .
C32 C 0.09406(13) 0.1724(4) -0.0027(2) 0.0346(12) Uani 1 1 d .
H32A H 0.0922 0.0834 -0.0013 0.041 Uiso 1 1 calc R
H32B H 0.0742 0.2066 -0.0142 0.041 Uiso 1 1 calc R
C33 C 0.09110(13) 0.1435(5) -0.0984(2) 0.0423(14) Uani 1 1 d .
H33A H 0.0902 0.0562 -0.0928 0.063 Uiso 1 1 calc R
H33B H 0.1005 0.1591 -0.1262 0.063 Uiso 1 1 calc R
H33C H 0.0714 0.1767 -0.1103 0.063 Uiso 1 1 calc R
C34 C 0.13969(12) 0.1564(4) -0.0286(2) 0.0330(12) Uani 1 1 d .
H34A H 0.1398 0.0699 -0.0383 0.040 Uiso 1 1 calc R
H34B H 0.1485 0.1642 0.0112 0.040 Uiso 1 1 calc R
C35 C 0.15736(11) 0.2301(4) -0.0579(2) 0.0328(12) Uani 1 1 d .
H35A H 0.1782 0.2091 -0.0431 0.039 Uiso 1 1 calc R
H35B H 0.1507 0.2112 -0.0971 0.039 Uiso 1 1 calc R
C36 C 0.16978(11) 0.4009(5) 0.00786(19) 0.0302(11) Uani 1 1 d .
H36A H 0.1906 0.4022 0.0120 0.045 Uiso 1 1 calc R
H36B H 0.1661 0.3427 0.0335 0.045 Uiso 1 1 calc R
H36C H 0.1636 0.4815 0.0153 0.045 Uiso 1 1 calc R
C37 C 0.16169(11) 0.4412(5) -0.0901(2) 0.0307(12) Uani 1 1 d .
H37A H 0.1538 0.4058 -0.1269 0.037 Uiso 1 1 calc R
H37B H 0.1831 0.4450 -0.0806 0.037 Uiso 1 1 calc R
C38 C 0.14924(10) 0.5683(4) -0.0891(2) 0.0272(11) Uani 1 1 d .
H38A H 0.1593 0.6077 -0.0539 0.033 Uiso 1 1 calc R
H38B H 0.1525 0.6180 -0.1184 0.033 Uiso 1 1 calc R
C39 C 0.10087(11) 0.5473(5) -0.15715(18) 0.0308(12) Uani 1 1 d .
H39A H 0.1053 0.6166 -0.1767 0.046 Uiso 1 1 calc R
H39B H 0.0799 0.5441 -0.1629 0.046 Uiso 1 1 calc R
H39C H 0.1071 0.4727 -0.1707 0.046 Uiso 1 1 calc R
C40 C 0.10611(11) 0.6780(4) -0.0779(2) 0.0304(11) Uani 1 1 d .
H40A H 0.1080 0.7440 -0.1023 0.036 Uiso 1 1 calc R
H40B H 0.0852 0.6687 -0.0822 0.036 Uiso 1 1 calc R
C41 C 0.12163(10) 0.7169(4) -0.01926(19) 0.0227(10) Uani 1 1 d .
C42 C 0.14458(11) 0.8016(4) -0.0065(2) 0.0279(11) Uani 1 1 d .
H42A H 0.1514 0.8310 -0.0347 0.042 Uiso 1 1 calc R
O1O O 0.0898(2) -0.0809(6) 0.1566(4) 0.140(3) Uani 1 1 d .
N1O N 0.0752(2) 0.0733(11) 0.2026(6) 0.184(6) Uani 1 1 d .
C1O C 0.0915(2) -0.0320(9) 0.2032(5) 0.111(4) Uani 1 1 d .
H22 H 0.1033 -0.0662 0.2363 0.134 Uiso 1 1 calc R
C2O C 0.0810(3) 0.127(2) 0.2581(7) 0.322(16) Uani 1 1 d .
H2O1 H 0.0692 0.1997 0.2558 0.483 Uiso 1 1 calc R
H2O2 H 0.1016 0.1472 0.2731 0.483 Uiso 1 1 calc R
H2O3 H 0.0758 0.0677 0.2818 0.483 Uiso 1 1 calc R
C3O C 0.0581(3) 0.151(2) 0.1538(8) 0.298(15) Uani 1 1 d .
H3OA H 0.0560 0.1074 0.1200 0.446 Uiso 1 1 calc R
H3OB H 0.0685 0.2272 0.1537 0.446 Uiso 1 1 calc R
H3OC H 0.0388 0.1693 0.1567 0.446 Uiso 1 1 calc R
O1M O -0.0173(2) 0.9023(10) 0.0829(7) 0.238(8) Uani 1 1 d .
N1M N 0.0142(3) 0.8355(8) 0.0311(6) 0.133(4) Uani 1 1 d .
C1M C 0.0081(5) 0.8734(12) 0.0806(8) 0.185(7) Uani 1 1 d .
H1MA H 0.0239 0.8769 0.1132 0.222 Uiso 1 1 calc R
C2M C -0.0126(3) 0.8241(11) -0.0189(6) 0.170(6) Uani 1 1 d .
H30 H -0.0073 0.8419 -0.0516 0.255 Uiso 1 1 calc R
H31 H -0.0275 0.8815 -0.0160 0.255 Uiso 1 1 calc R
H32 H -0.0203 0.7417 -0.0211 0.255 Uiso 1 1 calc R
C3M C 0.0436(2) 0.8091(9) 0.0315(5) 0.140(5) Uani 1 1 d .
H33 H 0.0574 0.8495 0.0626 0.209 Uiso 1 1 calc R
H34 H 0.0464 0.8384 -0.0022 0.209 Uiso 1 1 calc R
H35 H 0.0469 0.7217 0.0345 0.209 Uiso 1 1 calc R
S1V S 0.16380(5) 0.07686(14) 0.34110(7) 0.0618(5) Uani 1 1 d .
F1V F 0.20313(12) 0.0209(7) 0.4324(2) 0.149(3) Uani 1 1 d .
F2V F 0.19203(12) -0.1266(5) 0.3631(2) 0.1019(16) Uani 1 1 d .
F3V F 0.21909(14) 0.0231(7) 0.3602(3) 0.168(3) Uani 1 1 d .
O1V O 0.1641(3) 0.1933(5) 0.3546(3) 0.222(6) Uani 1 1 d .
O2V O 0.16038(18) 0.0624(5) 0.2849(2) 0.138(3) Uani 1 1 d .
O3V O 0.14275(16) 0.0147(7) 0.3645(3) 0.145(3) Uani 1 1 d .
C1V C 0.1984(3) -0.0027(11) 0.3770(4) 0.118(4) Uani 1 1 d .
S1W S 0.22736(3) 0.13092(11) 0.12192(5) 0.0294(3) Uani 1 1 d .
F1W F 0.24158(8) 0.3077(3) 0.06544(16) 0.0626(11) Uani 1 1 d .
F2W F 0.27166(8) 0.1573(4) 0.08462(17) 0.0747(13) Uani 1 1 d .
F3W F 0.22963(10) 0.1409(5) 0.02212(15) 0.0925(15) Uani 1 1 d .
O1W O 0.24341(10) 0.1956(5) 0.17113(16) 0.0670(14) Uani 1 1 d .
O2W O 0.19689(9) 0.1727(5) 0.10228(18) 0.0713(15) Uani 1 1 d .
O3W O 0.23326(15) 0.0044(4) 0.1247(2) 0.102(2) Uani 1 1 d .
C1W C 0.24434(13) 0.1877(5) 0.0724(2) 0.0374(13) 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'
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'
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
O1 Cu1 N2 167.44(13) . .
O1 Cu1 N1 95.16(14) . .
N2 Cu1 N1 85.41(14) . .
O1 Cu1 N3 96.95(13) . .
N2 Cu1 N3 86.03(14) . .
N1 Cu1 N3 160.65(15) . .
O4 Cu2 N5 166.99(14) . 5_565
O4 Cu2 N4 92.81(15) . 5_565
N5 Cu2 N4 85.57(16) 5_565 5_565
O4 Cu2 N6 93.87(14) . 5_565
N5 Cu2 N6 85.31(15) 5_565 5_565
N4 Cu2 N6 166.61(15) 5_565 5_565
C20 O1 Cu1 136.8(3) . .
C31 O4 Cu2 120.9(3) . .
C2 N1 C3 110.0(4) . .
C2 N1 C1 108.0(3) . .
C3 N1 C1 110.1(4) . .
C2 N1 Cu1 101.3(3) . .
C3 N1 Cu1 108.6(3) . .
C1 N1 Cu1 118.3(3) . .
C5 N2 C4 110.7(3) . .
C5 N2 C6 110.5(3) . .
C4 N2 C6 112.3(4) . .
C5 N2 Cu1 108.5(3) . .
C4 N2 Cu1 107.8(3) . .
C6 N2 Cu1 106.8(3) . .
C7 N3 C8 111.2(4) . .
C7 N3 C9 110.3(4) . .
C8 N3 C9 106.4(3) . .
C7 N3 Cu1 107.6(3) . .
C8 N3 Cu1 101.8(3) . .
C9 N3 Cu1 119.2(3) . .
C33 N4 C32 108.0(4) . .
C33 N4 C34 109.4(4) . .
C32 N4 C34 110.6(4) . .
C33 N4 Cu2 104.5(3) . 5_565
C32 N4 Cu2 116.7(3) . 5_565
C34 N4 Cu2 107.4(3) . 5_565
C36 N5 C37 110.9(4) . .
C36 N5 C35 110.5(4) . .
C37 N5 C35 111.2(3) . .
C36 N5 Cu2 112.1(3) . 5_565
C37 N5 Cu2 105.6(3) . 5_565
C35 N5 Cu2 106.3(3) . 5_565
C38 N6 C39 108.4(3) . .
C38 N6 C40 110.3(4) . .
C39 N6 C40 107.0(3) . .
C38 N6 Cu2 106.7(3) . 5_565
C39 N6 Cu2 102.3(3) . 5_565
C40 N6 Cu2 121.3(3) . 5_565
N1 C1 C15X 115.3(3) . .
N1 C3 C4 108.9(4) . .
N2 C4 C3 108.6(4) . .
N2 C6 C7 108.0(4) . .
N3 C7 C6 109.9(4) . .
N3 C9 C10 114.3(4) . .
C11 C10 C11X 116.8(4) . .
C11 C10 C9 119.9(4) . .
C11X C10 C9 123.1(4) . .
C12 C11 C10 122.0(4) . .
C42 C11X C10 121.4(4) . .
C11 C12 C41 120.3(4) . .
C17X C12X C13X 117.2(4) . .
C17X C12X C32 121.2(4) . .
C13X C12X C32 121.5(4) . .
C14X C13X C12X 120.9(4) . .
C13X C14X C15X 121.4(4) . .
C14X C15X C16X 117.5(4) . .
C14X C15X C1 122.3(4) . .
C16X C15X C1 120.0(4) . .
C17X C16X C15X 121.5(4) . .
C16X C17X C12X 121.4(4) . .
O2 C20 O1 126.3(4) . .
O2 C20 C21 120.5(4) . .
O1 C20 C21 113.1(4) . .
C22 C21 C30 119.0(4) . .
C22 C21 C20 120.9(4) . .
C30 C21 C20 120.1(4) . .
C21 C22 C23 122.5(4) . .
C22 C23 C24 122.0(4) . .
C22 C23 C28 118.5(4) . .
C24 C23 C28 119.5(4) . .
C25 C24 C23 120.2(5) . .
C24 C25 C26 121.1(5) . .
C27 C26 C25 119.5(4) . .
C27 C26 C31 121.8(4) . .
C25 C26 C31 118.6(5) . .
C26 C27 C28 122.0(4) . .
C29 C28 C27 124.7(4) . .
C29 C28 C23 117.7(4) . .
C27 C28 C23 117.6(4) . .
C30 C29 C28 122.6(4) . .
C29 C30 C21 119.8(4) . .
O3 C31 O4 124.6(5) . .
O3 C31 C26 118.5(5) . .
O4 C31 C26 116.9(5) . .
N4 C32 C12X 114.9(4) . .
N4 C34 C35 109.3(4) . .
N5 C35 C34 108.7(4) . .
N5 C37 C38 107.8(3) . .
N6 C38 C37 109.9(4) . .
C41 C40 N6 116.3(4) . .
C42 C41 C12 117.6(4) . .
C42 C41 C40 121.8(4) . .
C12 C41 C40 120.5(4) . .
C11X C42 C41 122.0(4) . .
C1O N1O C2O 112.2(16) . .
C1O N1O C3O 129.3(13) . .
C2O N1O C3O 117.2(14) . .
O1O C1O N1O 117.3(12) . .
C3M N1M C1M 121.1(16) . .
C3M N1M C2M 124.4(13) . .
C1M N1M C2M 114.5(13) . .
O1M C1M N1M 125(2) . .
O1V S1V O2V 111.5(4) . .
O1V S1V O3V 106.7(6) . .
O2V S1V O3V 118.8(5) . .
O1V S1V C1V 113.0(7) . .
O2V S1V C1V 105.0(4) . .
O3V S1V C1V 101.5(4) . .
F3V C1V F1V 114.9(11) . .
F3V C1V F2V 105.5(10) . .
F1V C1V F2V 112.9(6) . .
F3V C1V S1V 114.5(7) . .
F1V C1V S1V 104.9(8) . .
F2V C1V S1V 103.7(8) . .
O3W S1W O1W 113.2(3) . .
O3W S1W O2W 119.2(4) . .
O1W S1W O2W 110.6(3) . .
O3W S1W C1W 104.1(3) . .
O1W S1W C1W 102.2(3) . .
O2W S1W C1W 105.5(3) . .
F2W C1W F1W 109.8(5) . .
F2W C1W F3W 108.8(5) . .
F1W C1W F3W 104.2(5) . .
F2W C1W S1W 112.4(4) . .
F1W C1W S1W 112.6(4) . .
F3W C1W S1W 108.7(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 1.902(3) .
Cu1 N2 2.001(4) .
Cu1 N1 2.035(4) .
Cu1 N3 2.048(4) .
Cu2 O4 1.905(3) .
Cu2 N5 1.989(4) 5_565
Cu2 N4 2.084(4) 5_565
Cu2 N6 2.086(4) 5_565
O1 C20 1.284(5) .
O2 C20 1.228(5) .
O3 C31 1.233(6) .
O4 C31 1.272(6) .
N1 C2 1.482(5) .
N1 C3 1.498(5) .
N1 C1 1.505(6) .
N2 C5 1.478(5) .
N2 C4 1.488(6) .
N2 C6 1.490(6) .
N3 C7 1.486(5) .
N3 C8 1.491(6) .
N3 C9 1.497(6) .
N4 C33 1.490(6) .
N4 C32 1.490(6) .
N4 C34 1.498(6) .
N4 Cu2 2.084(4) 5_565
N5 C36 1.473(5) .
N5 C37 1.486(6) .
N5 C35 1.496(6) .
N5 Cu2 1.989(4) 5_565
N6 C38 1.488(6) .
N6 C39 1.494(5) .
N6 C40 1.507(6) .
N6 Cu2 2.086(4) 5_565
C1 C15X 1.511(6) .
C3 C4 1.505(7) .
C6 C7 1.519(7) .
C9 C10 1.509(6) .
C10 C11 1.396(6) .
C10 C11X 1.400(6) .
C11 C12 1.386(6) .
C11X C42 1.372(7) .
C12 C41 1.407(6) .
C12X C17X 1.398(7) .
C12X C13X 1.398(6) .
C12X C32 1.506(7) .
C13X C14X 1.382(6) .
C14X C15X 1.384(6) .
C15X C16X 1.394(6) .
C16X C17X 1.365(7) .
C20 C21 1.516(6) .
C21 C22 1.355(6) .
C21 C30 1.429(6) .
C22 C23 1.404(6) .
C23 C24 1.409(7) .
C23 C28 1.443(6) .
C24 C25 1.368(7) .
C25 C26 1.413(7) .
C26 C27 1.362(7) .
C26 C31 1.500(7) .
C27 C28 1.415(6) .
C28 C29 1.395(6) .
C29 C30 1.360(6) .
C34 C35 1.510(7) .
C37 C38 1.503(6) .
C40 C41 1.502(6) .
C41 C42 1.384(6) .
O1O C1O 1.277(11) .
N1O C1O 1.375(15) .
N1O C2O 1.471(15) .
N1O C3O 1.51(2) .
O1M C1M 1.262(19) .
N1M C3M 1.421(12) .
N1M C1M 1.434(18) .
N1M C2M 1.500(14) .
S1V O1V 1.307(5) .
S1V O2V 1.395(5) .
S1V O3V 1.474(6) .
S1V C1V 1.829(13) .
F1V C1V 1.379(10) .
F2V C1V 1.398(11) .
F3V C1V 1.218(10) .
S1W O3W 1.397(4) .
S1W O1W 1.430(4) .
S1W O2W 1.448(4) .
S1W C1W 1.801(5) .
F1W C1W 1.314(6) .
F2W C1W 1.279(6) .
F3W C1W 1.349(6) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
N2 Cu1 O1 C20 166.3(6) .
N1 Cu1 O1 C20 74.2(4) .
N3 Cu1 O1 C20 -90.7(4) .
N5 Cu2 O4 C31 -179.3(6) 5_565
N4 Cu2 O4 C31 -96.8(4) 5_565
N6 Cu2 O4 C31 94.8(4) 5_565
O1 Cu1 N1 C2 -83.7(3) .
N2 Cu1 N1 C2 108.9(3) .
N3 Cu1 N1 C2 44.9(5) .
O1 Cu1 N1 C3 160.5(3) .
N2 Cu1 N1 C3 -6.9(3) .
N3 Cu1 N1 C3 -71.0(5) .
O1 Cu1 N1 C1 34.1(3) .
N2 Cu1 N1 C1 -133.3(3) .
N3 Cu1 N1 C1 162.7(4) .
O1 Cu1 N2 C5 7.1(8) .
N1 Cu1 N2 C5 100.2(3) .
N3 Cu1 N2 C5 -97.2(3) .
O1 Cu1 N2 C4 -112.8(6) .
N1 Cu1 N2 C4 -19.7(3) .
N3 Cu1 N2 C4 142.9(3) .
O1 Cu1 N2 C6 126.2(6) .
N1 Cu1 N2 C6 -140.6(3) .
N3 Cu1 N2 C6 22.0(3) .
O1 Cu1 N3 C7 -162.8(3) .
N2 Cu1 N3 C7 5.0(3) .
N1 Cu1 N3 C7 68.9(5) .
O1 Cu1 N3 C8 80.2(3) .
N2 Cu1 N3 C8 -112.0(3) .
N1 Cu1 N3 C8 -48.1(5) .
O1 Cu1 N3 C9 -36.3(3) .
N2 Cu1 N3 C9 131.4(3) .
N1 Cu1 N3 C9 -164.7(4) .
C2 N1 C1 C15X -179.9(4) .
C3 N1 C1 C15X -59.7(5) .
Cu1 N1 C1 C15X 66.0(4) .
C2 N1 C3 C4 -78.0(5) .
C1 N1 C3 C4 163.1(3) .
Cu1 N1 C3 C4 32.1(4) .
C5 N2 C4 C3 -75.7(4) .
C6 N2 C4 C3 160.2(4) .
Cu1 N2 C4 C3 42.8(4) .
N1 C3 C4 N2 -49.8(5) .
C5 N2 C6 C7 73.5(4) .
C4 N2 C6 C7 -162.3(4) .
Cu1 N2 C6 C7 -44.4(4) .
C8 N3 C7 C6 79.8(5) .
C9 N3 C7 C6 -162.5(4) .
Cu1 N3 C7 C6 -30.9(4) .
N2 C6 C7 N3 50.7(5) .
C7 N3 C9 C10 65.5(5) .
C8 N3 C9 C10 -173.8(4) .
Cu1 N3 C9 C10 -59.7(4) .
N3 C9 C10 C11 86.5(5) .
N3 C9 C10 C11X -99.0(5) .
C11X C10 C11 C12 2.0(6) .
C9 C10 C11 C12 176.7(4) .
C11 C10 C11X C42 -1.3(7) .
C9 C10 C11X C42 -175.9(4) .
C10 C11 C12 C41 -1.3(7) .
C17X C12X C13X C14X -0.9(7) .
C32 C12X C13X C14X 176.5(5) .
C12X C13X C14X C15X -0.7(7) .
C13X C14X C15X C16X 1.8(7) .
C13X C14X C15X C1 -172.6(4) .
N1 C1 C15X C14X -63.1(6) .
N1 C1 C15X C16X 122.6(5) .
C14X C15X C16X C17X -1.4(7) .
C1 C15X C16X C17X 173.2(4) .
C15X C16X C17X C12X -0.2(8) .
C13X C12X C17X C16X 1.3(7) .
C32 C12X C17X C16X -176.1(5) .
Cu1 O1 C20 O2 11.0(7) .
Cu1 O1 C20 C21 -168.7(3) .
O2 C20 C21 C22 -165.2(4) .
O1 C20 C21 C22 14.5(6) .
O2 C20 C21 C30 14.9(6) .
O1 C20 C21 C30 -165.4(4) .
C30 C21 C22 C23 1.1(7) .
C20 C21 C22 C23 -178.8(4) .
C21 C22 C23 C24 179.8(5) .
C21 C22 C23 C28 0.3(8) .
C22 C23 C24 C25 -177.5(6) .
C28 C23 C24 C25 2.0(9) .
C23 C24 C25 C26 -1.1(9) .
C24 C25 C26 C27 -0.2(9) .
C24 C25 C26 C31 176.3(5) .
C25 C26 C27 C28 0.6(8) .
C31 C26 C27 C28 -175.9(5) .
C26 C27 C28 C29 179.0(5) .
C26 C27 C28 C23 0.4(7) .
C22 C23 C28 C29 -0.8(7) .
C24 C23 C28 C29 179.6(5) .
C22 C23 C28 C27 177.9(5) .
C24 C23 C28 C27 -1.6(7) .
C27 C28 C29 C30 -178.7(5) .
C23 C28 C29 C30 0.0(7) .
C28 C29 C30 C21 1.5(7) .
C22 C21 C30 C29 -2.0(7) .
C20 C21 C30 C29 177.9(4) .
Cu2 O4 C31 O3 -2.9(7) .
Cu2 O4 C31 C26 177.9(3) .
C27 C26 C31 O3 169.5(5) .
C25 C26 C31 O3 -6.9(8) .
C27 C26 C31 O4 -11.2(7) .
C25 C26 C31 O4 172.3(5) .
C33 N4 C32 C12X 175.8(4) .
C34 N4 C32 C12X 56.2(5) .
Cu2 N4 C32 C12X -66.9(5) 5_565
C17X C12X C32 N4 -119.2(5) .
C13X C12X C32 N4 63.5(6) .
C33 N4 C34 C35 84.4(5) .
C32 N4 C34 C35 -156.8(4) .
Cu2 N4 C34 C35 -28.4(4) 5_565
C36 N5 C35 C34 74.2(5) .
C37 N5 C35 C34 -162.2(4) .
Cu2 N5 C35 C34 -47.7(4) 5_565
N4 C34 C35 N5 51.0(5) .
C36 N5 C37 C38 -71.8(5) .
C35 N5 C37 C38 164.9(4) .
Cu2 N5 C37 C38 49.9(4) 5_565
C39 N6 C38 C37 -81.3(4) .
C40 N6 C38 C37 161.9(4) .
Cu2 N6 C38 C37 28.3(4) 5_565
N5 C37 C38 N6 -52.8(5) .
C38 N6 C40 C41 -56.1(5) .
C39 N6 C40 C41 -173.9(4) .
Cu2 N6 C40 C41 69.6(5) 5_565
C11 C12 C41 C42 -0.1(6) .
C11 C12 C41 C40 -175.2(4) .
N6 C40 C41 C42 96.2(5) .
N6 C40 C41 C12 -89.0(5) .
C10 C11X C42 C41 0.0(7) .
C12 C41 C42 C11X 0.7(7) .
C40 C41 C42 C11X 175.8(4) .
C2O N1O C1O O1O -175.1(11) .
C3O N1O C1O O1O -8.6(17) .
C3M N1M C1M O1M 177.5(12) .
C2M N1M C1M O1M -3.9(18) .
O1V S1V C1V F3V -73.7(10) .
O2V S1V C1V F3V 48.0(11) .
O3V S1V C1V F3V 172.3(9) .
O1V S1V C1V F1V 53.2(7) .
O2V S1V C1V F1V 174.9(6) .
O3V S1V C1V F1V -60.8(7) .
O1V S1V C1V F2V 171.8(5) .
O2V S1V C1V F2V -66.5(6) .
O3V S1V C1V F2V 57.9(6) .
O3W S1W C1W F2W -53.7(5) .
O1W S1W C1W F2W 64.3(5) .
O2W S1W C1W F2W 180.0(4) .
O3W S1W C1W F1W -178.4(5) .
O1W S1W C1W F1W -60.4(5) .
O2W S1W C1W F1W 55.3(5) .
O3W S1W C1W F3W 66.8(5) .
O1W S1W C1W F3W -175.2(4) .
O2W S1W C1W F3W -59.5(5) .
