#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:58:52 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180366 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/35/7203540.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_7203540
loop_
_publ_author_name
'Lipstman, Sophia'
'Muniappan, Sankar'
'George, Sumod'
'Goldberg, Israel'
_publ_section_title
;
 The effects of strong Lewis-base reagents on supramolecular hydrogen
 bonding of meso-tetra(carboxyphenyl)porphyrins
;
_journal_issue                   8
_journal_name_full               CrystEngComm
_journal_page_first              601
_journal_paper_doi               10.1039/b608852j
_journal_volume                  8
_journal_year                    2006
_chemical_formula_moiety         'C48 H28 Cu N4 O8, 4(C7 H7 N O)'
_chemical_formula_sum            'C76 H56 Cu N8 O12'
_chemical_formula_weight         1336.83
_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                 94.3539(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   38.7756(5)
_cell_length_b                   28.6296(5)
_cell_length_c                   19.9225(3)
_cell_measurement_reflns_used    22439
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      28.25
_cell_measurement_theta_min      2.01
_cell_volume                     22052.7(6)
_computing_cell_refinement       Denzo
_computing_data_collection       'Collect, Nonius B.V.'
_computing_data_reduction        'Denzo & Scalepack'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR-97
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean 12.8
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '1 deg. Phi & 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  0.0580
_diffrn_reflns_av_sigmaI/netI    0.0745
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            76775
_diffrn_reflns_theta_full        28.25
_diffrn_reflns_theta_max         28.25
_diffrn_reflns_theta_min         2.01
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.241
_exptl_absorpt_correction_T_max  0.9423
_exptl_absorpt_correction_T_min  0.9099
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    0.805
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             5544
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.619
_refine_diff_density_min         -0.579
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.963
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     882
_refine_ls_number_reflns         26127
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.963
_refine_ls_R_factor_all          0.1027
_refine_ls_R_factor_gt           0.0643
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1184P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1735
_refine_ls_wR_factor_ref         0.1902
_reflns_number_gt                15458
_reflns_number_total             26127
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            B608852J.txt
_cod_data_source_block           Compound-1
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7203540
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu Cu 0.016395(6) 0.054233(8) 0.089202(11) 0.01900(8) Uani 1 1 d . . .
C1 C -0.05695(5) 0.01743(8) 0.08347(9) 0.0254(5) Uani 1 1 d . . .
C2 C -0.09204(5) 0.03329(9) 0.08990(10) 0.0300(5) Uani 1 1 d . . .
H2 H -0.1117 0.0143 0.0959 0.036 Uiso 1 1 calc R . .
C3 C -0.09129(5) 0.08039(8) 0.08575(10) 0.0299(5) Uani 1 1 d . . .
H3 H -0.1105 0.1008 0.0872 0.036 Uiso 1 1 calc R . .
C4 C -0.05610(5) 0.09378(8) 0.07874(9) 0.0240(4) Uani 1 1 d . . .
C5 C -0.04534(5) 0.14019(8) 0.07448(9) 0.0249(4) Uani 1 1 d . . .
C6 C -0.01083(5) 0.15361(7) 0.07622(9) 0.0242(4) Uani 1 1 d . . .
C7 C 0.00083(6) 0.20088(8) 0.07109(11) 0.0319(5) Uani 1 1 d . . .
H7 H -0.0133 0.2275 0.0613 0.038 Uiso 1 1 calc R . .
C8 C 0.03552(6) 0.20050(8) 0.08271(11) 0.0328(5) Uani 1 1 d . . .
H8 H 0.0505 0.2268 0.0831 0.039 Uiso 1 1 calc R . .
C9 C 0.04566(5) 0.15265(7) 0.09449(10) 0.0247(4) Uani 1 1 d . . .
C10 C 0.07934(5) 0.13799(7) 0.11310(9) 0.0237(4) Uani 1 1 d . . .
C11 C 0.08908(5) 0.09161(7) 0.12022(9) 0.0233(4) Uani 1 1 d . . .
C12 C 0.12377(5) 0.07599(8) 0.13988(10) 0.0271(5) Uani 1 1 d . . .
H12 H 0.1431 0.0953 0.1526 0.033 Uiso 1 1 calc R . .
C13 C 0.12370(5) 0.02902(8) 0.13691(10) 0.0264(5) Uani 1 1 d . . .
H13 H 0.1430 0.0090 0.1468 0.032 Uiso 1 1 calc R . .
C14 C 0.08892(5) 0.01478(7) 0.11584(9) 0.0230(4) Uani 1 1 d . . .
C15 C 0.07809(5) -0.03165(7) 0.10658(9) 0.0230(4) Uani 1 1 d . . .
C16 C 0.04395(5) -0.04486(7) 0.09148(9) 0.0217(4) Uani 1 1 d . . .
C17 C 0.03285(6) -0.09243(8) 0.08135(10) 0.0271(5) Uani 1 1 d . . .
H17 H 0.0474 -0.1191 0.0804 0.033 Uiso 1 1 calc R . .
C18 C -0.00205(5) -0.09215(7) 0.07348(10) 0.0264(5) Uani 1 1 d . . .
H18 H -0.0167 -0.1184 0.0653 0.032 Uiso 1 1 calc R . .
C19 C -0.01276(5) -0.04401(7) 0.07998(9) 0.0229(4) Uani 1 1 d . . .
C20 C -0.04699(5) -0.02949(7) 0.08186(9) 0.0235(4) Uani 1 1 d . . .
N21 N -0.03527(4) 0.05523(6) 0.07877(8) 0.0218(4) Uani 1 1 d . . .
N22 N 0.01714(4) 0.12365(6) 0.08835(7) 0.0224(4) Uani 1 1 d . . .
N23 N 0.06784(4) 0.05347(6) 0.10668(8) 0.0219(3) Uani 1 1 d . . .
N24 N 0.01581(4) -0.01532(6) 0.08830(7) 0.0208(4) Uani 1 1 d . . .
C25 C -0.07225(5) 0.17745(8) 0.07363(10) 0.0292(5) Uani 1 1 d . . .
C26 C -0.09910(6) 0.18019(9) 0.02294(12) 0.0387(6) Uani 1 1 d . . .
H26 H -0.0997 0.1588 -0.0136 0.046 Uiso 1 1 calc R . .
C27 C -0.12490(6) 0.21363(9) 0.02500(12) 0.0428(6) Uani 1 1 d . . .
H27 H -0.1429 0.2151 -0.0101 0.051 Uiso 1 1 calc R . .
C28 C -0.12441(6) 0.24479(9) 0.07811(13) 0.0407(6) Uani 1 1 d . . .
C29 C -0.09781(6) 0.24284(9) 0.12867(12) 0.0423(6) Uani 1 1 d . . .
H29 H -0.0971 0.2645 0.1648 0.051 Uiso 1 1 calc R . .
C30 C -0.07226(6) 0.20926(9) 0.12635(11) 0.0391(6) Uani 1 1 d . . .
H30 H -0.0543 0.2079 0.1615 0.047 Uiso 1 1 calc R . .
C31 C -0.15280(7) 0.28017(10) 0.07940(15) 0.0546(7) Uani 1 1 d . . .
O32 O -0.15180(6) 0.30381(8) 0.13653(10) 0.0699(6) Uani 1 1 d . . .
H32 H -0.1701 0.3194 0.1381 0.105 Uiso 1 1 calc R . .
O33 O -0.17392(5) 0.28618(8) 0.03283(11) 0.0710(6) Uani 1 1 d . . .
C34 C 0.10641(5) 0.17526(7) 0.12569(10) 0.0254(4) Uani 1 1 d . . .
C35 C 0.12993(7) 0.18430(10) 0.07943(13) 0.0495(7) Uani 1 1 d . . .
H35 H 0.1291 0.1665 0.0391 0.059 Uiso 1 1 calc R . .
C36 C 0.15479(7) 0.21844(10) 0.08947(13) 0.0492(7) Uani 1 1 d . . .
H36 H 0.1705 0.2241 0.0560 0.059 Uiso 1 1 calc R . .
C37 C 0.15709(6) 0.24438(8) 0.14757(11) 0.0347(5) Uani 1 1 d . . .
C38 C 0.13366(8) 0.23584(11) 0.19470(13) 0.0613(9) Uani 1 1 d . . .
H38 H 0.1347 0.2536 0.2351 0.074 Uiso 1 1 calc R . .
C39 C 0.10864(7) 0.20168(10) 0.18366(12) 0.0538(8) Uani 1 1 d . . .
H39 H 0.0927 0.1963 0.2167 0.065 Uiso 1 1 calc R . .
C40 C 0.18414(6) 0.28096(9) 0.16048(12) 0.0439(6) Uani 1 1 d . . .
O41 O 0.20316(5) 0.28815(8) 0.11088(10) 0.0630(6) Uani 1 1 d . . .
H41 H 0.2187 0.3075 0.1226 0.095 Uiso 1 1 calc R . .
O42 O 0.18803(7) 0.30171(10) 0.21213(11) 0.1086(11) Uani 1 1 d . . .
C43 C 0.10483(5) -0.06959(8) 0.11636(10) 0.0277(5) Uani 1 1 d . . .
C44 C 0.13139(5) -0.07359(8) 0.07369(10) 0.0283(5) Uani 1 1 d . . .
H44 H 0.1330 -0.0517 0.0383 0.034 Uiso 1 1 calc R . .
C45 C 0.15572(6) -0.10939(8) 0.08213(11) 0.0324(5) Uani 1 1 d . . .
H45 H 0.1735 -0.1120 0.0520 0.039 Uiso 1 1 calc R . .
C46 C 0.15416(6) -0.14096(9) 0.13387(11) 0.0390(6) Uani 1 1 d . . .
C47 C 0.12746(7) -0.13768(9) 0.17653(12) 0.0475(7) Uani 1 1 d . . .
H47 H 0.1259 -0.1597 0.2119 0.057 Uiso 1 1 calc R . .
C48 C 0.10304(6) -0.10230(9) 0.16757(11) 0.0396(6) Uani 1 1 d . . .
H48 H 0.0849 -0.1004 0.1968 0.047 Uiso 1 1 calc R . .
C49 C 0.18039(8) -0.17909(10) 0.14475(14) 0.0512(7) Uani 1 1 d . . .
O50 O 0.20118(5) -0.18262(8) 0.09693(12) 0.0691(6) Uani 1 1 d . . .
H50 H 0.2130 -0.2071 0.1024 0.104 Uiso 1 1 calc R . .
O51 O 0.18190(8) -0.20449(9) 0.19255(11) 0.1030(10) Uani 1 1 d . . .
C52 C -0.07444(6) -0.06622(8) 0.08650(10) 0.0293(5) Uani 1 1 d . . .
C53 C -0.07096(6) -0.10022(8) 0.13663(11) 0.0377(6) Uani 1 1 d . . .
H53 H -0.0513 -0.1003 0.1681 0.045 Uiso 1 1 calc R . .
C54 C -0.09657(8) -0.13412(9) 0.14033(13) 0.0497(7) Uani 1 1 d . . .
H54 H -0.0939 -0.1578 0.1737 0.060 Uiso 1 1 calc R . .
C55 C -0.12592(7) -0.13371(10) 0.09591(14) 0.0502(7) Uani 1 1 d . . .
C56 C -0.12948(6) -0.09950(10) 0.04795(12) 0.0444(7) Uani 1 1 d . . .
H56 H -0.1498 -0.0986 0.0182 0.053 Uiso 1 1 calc R . .
C57 C -0.10422(6) -0.06642(9) 0.04204(11) 0.0376(6) Uani 1 1 d . . .
H57 H -0.1070 -0.0435 0.0076 0.045 Uiso 1 1 calc R . .
C58 C -0.15368(10) -0.17152(12) 0.09576(19) 0.0689(10) Uani 1 1 d . . .
O59 O -0.14800(6) -0.20002(8) 0.14776(14) 0.0821(7) Uani 1 1 d . . .
H59 H -0.1636 -0.2204 0.1468 0.123 Uiso 1 1 calc R . .
O60 O -0.17737(6) -0.17355(9) 0.05446(12) 0.0785(8) Uani 1 1 d . . .
C61 C -0.25413(7) 0.43235(10) 0.11461(15) 0.0502(7) Uani 1 1 d . . .
C62 C -0.24366(8) 0.41548(12) 0.17765(16) 0.0680(10) Uani 1 1 d . . .
H62 H -0.2539 0.4267 0.2163 0.082 Uiso 1 1 calc R . .
C63 C -0.21838(9) 0.38241(13) 0.18358(17) 0.0809(12) Uani 1 1 d . . .
H63 H -0.2111 0.3715 0.2274 0.097 Uiso 1 1 calc R . .
N64 N -0.20328(7) 0.36438(10) 0.13147(14) 0.0705(8) Uani 1 1 d . . .
C65 C -0.21334(9) 0.38145(12) 0.07145(17) 0.0704(10) Uani 1 1 d . . .
H65 H -0.2026 0.3696 0.0337 0.084 Uiso 1 1 calc R . .
C66 C -0.23845(8) 0.41531(11) 0.05995(15) 0.0591(8) Uani 1 1 d . . .
H66 H -0.2447 0.4265 0.0158 0.071 Uiso 1 1 calc R . .
C67 C -0.28231(7) 0.46914(9) 0.10733(16) 0.0485(7) Uani 1 1 d . . .
O68 O -0.29476(5) 0.48360(7) 0.15757(11) 0.0573(5) Uani 1 1 d . . .
C69 C -0.29306(7) 0.48646(10) 0.03825(16) 0.0596(8) Uani 1 1 d . . .
H69A H -0.3131 0.5071 0.0401 0.089 Uiso 1 1 calc R . .
H69B H -0.2992 0.4599 0.0088 0.089 Uiso 1 1 calc R . .
H69C H -0.2739 0.5037 0.0205 0.089 Uiso 1 1 calc R . .
C70 C 0.29620(7) 0.42828(11) 0.15183(13) 0.0530(7) Uani 1 1 d . . .
C71 C 0.26893(9) 0.42982(13) 0.10300(17) 0.0757(11) Uani 1 1 d . . .
H71 H 0.2662 0.4561 0.0740 0.091 Uiso 1 1 calc R . .
C72 C 0.24556(9) 0.39320(13) 0.09622(17) 0.0729(10) Uani 1 1 d . . .
H72 H 0.2268 0.3951 0.0629 0.087 Uiso 1 1 calc R . .
N73 N 0.24864(6) 0.35612(10) 0.13433(13) 0.0611(7) Uani 1 1 d . . .
C74 C 0.27520(7) 0.35415(11) 0.18118(15) 0.0559(8) Uani 1 1 d . . .
H74 H 0.2777 0.3270 0.2085 0.067 Uiso 1 1 calc R . .
C75 C 0.29928(7) 0.38951(10) 0.19205(13) 0.0516(7) Uani 1 1 d . . .
H75 H 0.3175 0.3870 0.2265 0.062 Uiso 1 1 calc R . .
C76 C 0.32205(8) 0.46754(12) 0.15720(16) 0.0656(9) Uani 1 1 d . . .
O77 O 0.32021(8) 0.49742(11) 0.11514(17) 0.1375(15) Uani 1 1 d . . .
C78 C 0.34995(8) 0.46783(12) 0.21114(13) 0.0603(8) Uani 1 1 d . . .
H78A H 0.3616 0.4983 0.2122 0.090 Uiso 1 1 calc R . .
H78B H 0.3667 0.4432 0.2028 0.090 Uiso 1 1 calc R . .
H78C H 0.3403 0.4622 0.2544 0.090 Uiso 1 1 calc R . .
C79 C 0.29374(7) -0.32372(11) 0.11988(15) 0.0528(7) Uani 1 1 d . . .
C80 C 0.29385(8) -0.28999(13) 0.16853(15) 0.0684(10) Uani 1 1 d . . .
H80 H 0.3103 -0.2912 0.2064 0.082 Uiso 1 1 calc R . .
C81 C 0.26990(9) -0.25396(13) 0.16252(16) 0.0712(10) Uani 1 1 d . . .
H81 H 0.2709 -0.2300 0.1956 0.085 Uiso 1 1 calc R . .
N82 N 0.24561(7) -0.25202(10) 0.11170(16) 0.0711(8) Uani 1 1 d . . .
C83 C 0.24576(9) -0.28513(14) 0.0638(2) 0.0951(14) Uani 1 1 d . . .
H83 H 0.2287 -0.2839 0.0270 0.114 Uiso 1 1 calc R . .
C84 C 0.26975(9) -0.32065(13) 0.0662(2) 0.0854(12) Uani 1 1 d . . .
H84 H 0.2696 -0.3429 0.0308 0.102 Uiso 1 1 calc R . .
C85 C 0.31921(7) -0.36379(11) 0.12211(16) 0.0544(8) Uani 1 1 d . . .
O86 O 0.32018(6) -0.38960(8) 0.07407(12) 0.0692(6) Uani 1 1 d . . .
C87 C 0.34327(9) -0.36994(14) 0.18332(15) 0.0815(12) Uani 1 1 d . . .
H87A H 0.3556 -0.3997 0.1805 0.122 Uiso 1 1 calc R . .
H87B H 0.3301 -0.3699 0.2234 0.122 Uiso 1 1 calc R . .
H87C H 0.3600 -0.3443 0.1864 0.122 Uiso 1 1 calc R . .
C88 C -0.25225(7) -0.32685(10) 0.13294(14) 0.0488(7) Uani 1 1 d . . .
C89 C -0.23625(8) -0.30973(12) 0.19279(17) 0.0688(9) Uani 1 1 d . . .
H89 H -0.2435 -0.3209 0.2344 0.083 Uiso 1 1 calc R . .
C90 C -0.21111(10) -0.27820(14) 0.1932(2) 0.0900(13) Uani 1 1 d . . .
H90 H -0.2001 -0.2686 0.2351 0.108 Uiso 1 1 calc R . .
N91 N -0.20132(9) -0.26047(11) 0.1396(2) 0.0903(10) Uani 1 1 d . . .
C92 C -0.21592(11) -0.27291(16) 0.0791(2) 0.1018(15) Uani 1 1 d . . .
H92 H -0.2091 -0.2580 0.0397 0.122 Uiso 1 1 calc R . .
C93 C -0.24272(9) -0.30989(12) 0.07354(18) 0.0749(10) Uani 1 1 d . . .
H93 H -0.2525 -0.3209 0.0314 0.090 Uiso 1 1 calc R . .
C94 C -0.27927(7) -0.36379(10) 0.13723(15) 0.0529(7) Uani 1 1 d . . .
O95 O -0.29300(6) -0.36955(9) 0.18844(12) 0.0794(7) Uani 1 1 d . . .
C96 C -0.28771(9) -0.39289(13) 0.07795(18) 0.0794(11) Uani 1 1 d . . .
H96A H -0.3045 -0.4168 0.0887 0.119 Uiso 1 1 calc R . .
H96B H -0.2666 -0.4080 0.0644 0.119 Uiso 1 1 calc R . .
H96C H -0.2976 -0.3734 0.0410 0.119 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'
Cu Cu 0.3201 1.2651 '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'
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
N22 Cu N24 178.97(6) . . ?
N22 Cu N21 90.00(6) . . ?
N24 Cu N21 90.15(7) . . ?
N22 Cu N23 89.85(6) . . ?
N24 Cu N23 90.07(6) . . ?
N21 Cu N23 175.94(6) . . ?
N21 C1 C20 125.58(18) . . ?
N21 C1 C2 109.97(19) . . ?
C20 C1 C2 124.45(19) . . ?
C3 C2 C1 106.41(19) . . ?
C3 C2 H2 126.8 . . ?
C1 C2 H2 126.8 . . ?
C2 C3 C4 107.32(19) . . ?
C2 C3 H3 126.3 . . ?
C4 C3 H3 126.3 . . ?
N21 C4 C5 126.03(18) . . ?
N21 C4 C3 110.52(19) . . ?
C5 C4 C3 123.43(19) . . ?
C6 C5 C4 123.57(19) . . ?
C6 C5 C25 118.29(19) . . ?
C4 C5 C25 117.95(18) . . ?
N22 C6 C5 124.80(19) . . ?
N22 C6 C7 110.43(17) . . ?
C5 C6 C7 124.60(19) . . ?
C8 C7 C6 107.25(19) . . ?
C8 C7 H7 126.4 . . ?
C6 C7 H7 126.4 . . ?
C7 C8 C9 106.99(19) . . ?
C7 C8 H8 126.5 . . ?
C9 C8 H8 126.5 . . ?
N22 C9 C10 124.76(19) . . ?
N22 C9 C8 110.54(18) . . ?
C10 C9 C8 124.61(19) . . ?
C11 C10 C9 123.93(18) . . ?
C11 C10 C34 118.79(18) . . ?
C9 C10 C34 117.28(19) . . ?
N23 C11 C10 125.71(18) . . ?
N23 C11 C12 109.73(18) . . ?
C10 C11 C12 124.48(18) . . ?
C13 C12 C11 107.39(18) . . ?
C13 C12 H12 126.3 . . ?
C11 C12 H12 126.3 . . ?
C12 C13 C14 107.11(18) . . ?
C12 C13 H13 126.4 . . ?
C14 C13 H13 126.4 . . ?
N23 C14 C15 125.10(17) . . ?
N23 C14 C13 110.08(18) . . ?
C15 C14 C13 124.82(18) . . ?
C16 C15 C14 123.93(19) . . ?
C16 C15 C43 117.90(19) . . ?
C14 C15 C43 118.11(18) . . ?
N24 C16 C15 125.56(18) . . ?
N24 C16 C17 110.32(18) . . ?
C15 C16 C17 124.00(19) . . ?
C18 C17 C16 107.30(19) . . ?
C18 C17 H17 126.4 . . ?
C16 C17 H17 126.4 . . ?
C17 C18 C19 106.67(18) . . ?
C17 C18 H18 126.7 . . ?
C19 C18 H18 126.7 . . ?
N24 C19 C20 125.22(19) . . ?
N24 C19 C18 110.17(18) . . ?
C20 C19 C18 124.49(18) . . ?
C19 C20 C1 123.52(19) . . ?
C19 C20 C52 118.20(19) . . ?
C1 C20 C52 118.18(19) . . ?
C4 N21 C1 105.69(17) . . ?
C4 N21 Cu 126.79(13) . . ?
C1 N21 Cu 126.41(14) . . ?
C9 N22 C6 104.68(17) . . ?
C9 N22 Cu 127.77(13) . . ?
C6 N22 Cu 127.38(13) . . ?
C14 N23 C11 105.67(16) . . ?
C14 N23 Cu 127.22(13) . . ?
C11 N23 Cu 126.69(13) . . ?
C16 N24 C19 105.42(17) . . ?
C16 N24 Cu 127.21(13) . . ?
C19 N24 Cu 127.26(14) . . ?
C30 C25 C26 117.8(2) . . ?
C30 C25 C5 120.02(18) . . ?
C26 C25 C5 122.1(2) . . ?
C27 C26 C25 121.1(2) . . ?
C27 C26 H26 119.4 . . ?
C25 C26 H26 119.4 . . ?
C28 C27 C26 120.0(2) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C27 C28 C29 119.7(2) . . ?
C27 C28 C31 118.8(2) . . ?
C29 C28 C31 121.5(2) . . ?
C30 C29 C28 119.9(2) . . ?
C30 C29 H29 120.1 . . ?
C28 C29 H29 120.1 . . ?
C29 C30 C25 121.4(2) . . ?
C29 C30 H30 119.3 . . ?
C25 C30 H30 119.3 . . ?
O33 C31 O32 124.4(2) . . ?
O33 C31 C28 122.8(3) . . ?
O32 C31 C28 112.8(2) . . ?
C31 O32 H32 109.5 . . ?
C35 C34 C39 117.2(2) . . ?
C35 C34 C10 120.91(19) . . ?
C39 C34 C10 121.87(19) . . ?
C34 C35 C36 122.1(2) . . ?
C34 C35 H35 119.0 . . ?
C36 C35 H35 119.0 . . ?
C37 C36 C35 120.5(2) . . ?
C37 C36 H36 119.8 . . ?
C35 C36 H36 119.8 . . ?
C36 C37 C38 118.3(2) . . ?
C36 C37 C40 121.7(2) . . ?
C38 C37 C40 119.9(2) . . ?
C37 C38 C39 120.5(2) . . ?
C37 C38 H38 119.7 . . ?
C39 C38 H38 119.7 . . ?
C34 C39 C38 121.4(2) . . ?
C34 C39 H39 119.3 . . ?
C38 C39 H39 119.3 . . ?
O42 C40 O41 122.7(2) . . ?
O42 C40 C37 122.8(2) . . ?
O41 C40 C37 114.5(2) . . ?
C40 O41 H41 109.5 . . ?
C44 C43 C48 118.3(2) . . ?
C44 C43 C15 121.07(19) . . ?
C48 C43 C15 120.60(19) . . ?
C43 C44 C45 120.9(2) . . ?
C43 C44 H44 119.6 . . ?
C45 C44 H44 119.6 . . ?
C46 C45 C44 120.3(2) . . ?
C46 C45 H45 119.8 . . ?
C44 C45 H45 119.8 . . ?
C45 C46 C47 119.4(2) . . ?
C45 C46 C49 121.3(2) . . ?
C47 C46 C49 119.3(2) . . ?
C48 C47 C46 120.2(2) . . ?
C48 C47 H47 119.9 . . ?
C46 C47 H47 119.9 . . ?
C47 C48 C43 120.9(2) . . ?
C47 C48 H48 119.5 . . ?
C43 C48 H48 119.5 . . ?
O51 C49 O50 122.8(3) . . ?
O51 C49 C46 123.4(3) . . ?
O50 C49 C46 113.8(2) . . ?
C49 O50 H50 109.5 . . ?
C53 C52 C57 118.7(2) . . ?
C53 C52 C20 120.1(2) . . ?
C57 C52 C20 121.1(2) . . ?
C52 C53 C54 119.6(2) . . ?
C52 C53 H53 120.2 . . ?
C54 C53 H53 120.2 . . ?
C55 C54 C53 120.9(3) . . ?
C55 C54 H54 119.6 . . ?
C53 C54 H54 119.6 . . ?
C56 C55 C54 119.1(2) . . ?
C56 C55 C58 118.2(3) . . ?
C54 C55 C58 122.6(3) . . ?
C55 C56 C57 121.2(2) . . ?
C55 C56 H56 119.4 . . ?
C57 C56 H56 119.4 . . ?
C56 C57 C52 120.5(2) . . ?
C56 C57 H57 119.8 . . ?
C52 C57 H57 119.8 . . ?
O60 C58 O59 125.9(3) . . ?
O60 C58 C55 123.0(3) . . ?
O59 C58 C55 111.1(3) . . ?
C58 O59 H59 109.5 . . ?
C66 C61 C62 118.7(3) . . ?
C66 C61 C67 121.9(3) . . ?
C62 C61 C67 119.4(3) . . ?
C63 C62 C61 118.9(3) . . ?
C63 C62 H62 120.6 . . ?
C61 C62 H62 120.6 . . ?
N64 C63 C62 123.9(3) . . ?
N64 C63 H63 118.1 . . ?
C62 C63 H63 118.1 . . ?
C65 N64 C63 116.3(3) . . ?
N64 C65 C66 124.4(3) . . ?
N64 C65 H65 117.8 . . ?
C66 C65 H65 117.8 . . ?
C61 C66 C65 117.8(3) . . ?
C61 C66 H66 121.1 . . ?
C65 C66 H66 121.1 . . ?
O68 C67 C69 123.0(2) . . ?
O68 C67 C61 119.1(3) . . ?
C69 C67 C61 117.9(3) . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C75 C70 C71 117.8(3) . . ?
C75 C70 C76 122.4(3) . . ?
C71 C70 C76 119.7(3) . . ?
C70 C71 C72 120.3(3) . . ?
C70 C71 H71 119.9 . . ?
C72 C71 H71 119.9 . . ?
N73 C72 C71 121.9(3) . . ?
N73 C72 H72 119.0 . . ?
C71 C72 H72 119.1 . . ?
C72 N73 C74 118.2(3) . . ?
N73 C74 C75 123.6(3) . . ?
N73 C74 H74 118.2 . . ?
C75 C74 H74 118.2 . . ?
C70 C75 C74 118.3(3) . . ?
C70 C75 H75 120.9 . . ?
C74 C75 H75 120.9 . . ?
O77 C76 C78 120.7(3) . . ?
O77 C76 C70 118.7(3) . . ?
C78 C76 C70 120.5(3) . . ?
C76 C78 H78A 109.5 . . ?
C76 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C76 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C84 C79 C80 118.3(3) . . ?
C84 C79 C85 118.5(3) . . ?
C80 C79 C85 123.2(3) . . ?
C79 C80 C81 119.8(3) . . ?
C79 C80 H80 120.1 . . ?
C81 C80 H80 120.1 . . ?
N82 C81 C80 121.8(3) . . ?
N82 C81 H81 119.1 . . ?
C80 C81 H81 119.1 . . ?
C81 N82 C83 118.0(3) . . ?
N82 C83 C84 122.3(3) . . ?
N82 C83 H83 118.9 . . ?
C84 C83 H83 118.9 . . ?
C79 C84 C83 119.6(4) . . ?
C79 C84 H84 120.2 . . ?
C83 C84 H84 120.2 . . ?
O86 C85 C87 121.3(3) . . ?
O86 C85 C79 119.9(3) . . ?
C87 C85 C79 118.8(3) . . ?
C85 C87 H87A 109.5 . . ?
C85 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C85 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C93 C88 C89 119.3(3) . . ?
C93 C88 C94 122.8(3) . . ?
C89 C88 C94 118.0(3) . . ?
C90 C89 C88 121.6(3) . . ?
C90 C89 H89 119.2 . . ?
C88 C89 H89 119.2 . . ?
N91 C90 C89 122.3(4) . . ?
N91 C90 H90 118.8 . . ?
C89 C90 H90 118.8 . . ?
C90 N91 C92 121.2(3) . . ?
N91 C92 C93 120.2(3) . . ?
N91 C92 H92 119.9 . . ?
C93 C92 H92 119.9 . . ?
C88 C93 C92 115.3(3) . . ?
C88 C93 H93 122.4 . . ?
C92 C93 H93 122.4 . . ?
O95 C94 C96 121.5(3) . . ?
O95 C94 C88 120.3(3) . . ?
C96 C94 C88 118.1(2) . . ?
C94 C96 H96A 109.5 . . ?
C94 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C94 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
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
Cu N22 1.9876(18) . ?
Cu N24 1.9914(17) . ?
Cu N21 1.9987(16) . ?
Cu N23 1.9988(16) . ?
C1 N21 1.378(3) . ?
C1 C20 1.399(3) . ?
C1 C2 1.449(3) . ?
C2 C3 1.351(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.434(3) . ?
C3 H3 0.9500 . ?
C4 N21 1.368(3) . ?
C4 C5 1.397(3) . ?
C5 C6 1.390(3) . ?
C5 C25 1.492(3) . ?
C6 N22 1.390(2) . ?
C6 C7 1.433(3) . ?
C7 C8 1.348(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.440(3) . ?
C8 H8 0.9500 . ?
C9 N22 1.381(2) . ?
C9 C10 1.395(3) . ?
C10 C11 1.385(3) . ?
C10 C34 1.504(3) . ?
C11 N23 1.382(2) . ?
C11 C12 1.443(3) . ?
C12 C13 1.346(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.441(3) . ?
C13 H13 0.9500 . ?
C14 N23 1.380(3) . ?
C14 C15 1.402(3) . ?
C15 C16 1.388(3) . ?
C15 C43 1.504(3) . ?
C16 N24 1.378(3) . ?
C16 C17 1.438(3) . ?
C17 C18 1.351(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.448(3) . ?
C18 H18 0.9500 . ?
C19 N24 1.379(2) . ?
C19 C20 1.394(3) . ?
C20 C52 1.504(3) . ?
C25 C30 1.390(3) . ?
C25 C26 1.397(3) . ?
C26 C27 1.388(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.383(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.387(3) . ?
C28 C31 1.497(3) . ?
C29 C30 1.384(3) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 O33 1.202(3) . ?
C31 O32 1.322(4) . ?
O32 H32 0.8400 . ?
C34 C35 1.370(3) . ?
C34 C39 1.378(3) . ?
C35 C36 1.376(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.372(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.377(3) . ?
C37 C40 1.491(3) . ?
C38 C39 1.383(3) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 O42 1.188(3) . ?
C40 O41 1.293(3) . ?
O41 H41 0.8400 . ?
C43 C44 1.389(3) . ?
C43 C48 1.391(3) . ?
C44 C45 1.395(3) . ?
C44 H44 0.9500 . ?
C45 C46 1.376(3) . ?
C45 H45 0.9500 . ?
C46 C47 1.392(4) . ?
C46 C49 1.497(3) . ?
C47 C48 1.389(3) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 O51 1.196(3) . ?
C49 O50 1.298(3) . ?
O50 H50 0.8400 . ?
C52 C53 1.394(3) . ?
C52 C57 1.401(3) . ?
C53 C54 1.395(3) . ?
C53 H53 0.9500 . ?
C54 C55 1.388(4) . ?
C54 H54 0.9500 . ?
C55 C56 1.368(4) . ?
C55 C58 1.526(4) . ?
C56 C57 1.374(3) . ?
C56 H56 0.9500 . ?
C57 H57 0.9500 . ?
C58 O60 1.187(4) . ?
C58 O59 1.324(4) . ?
O59 H59 0.8400 . ?
C61 C66 1.376(4) . ?
C61 C62 1.378(4) . ?
C61 C67 1.517(4) . ?
C62 C63 1.361(4) . ?
C62 H62 0.9500 . ?
C63 N64 1.334(4) . ?
C63 H63 0.9500 . ?
N64 C65 1.323(4) . ?
C65 C66 1.381(4) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C67 O68 1.216(3) . ?
C67 C69 1.492(4) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 C75 1.369(4) . ?
C70 C71 1.382(4) . ?
C70 C76 1.504(4) . ?
C71 C72 1.386(4) . ?
C71 H71 0.9500 . ?
C72 N73 1.305(4) . ?
C72 H72 0.9500 . ?
N73 C74 1.338(4) . ?
C74 C75 1.383(4) . ?
C74 H74 0.9500 . ?
C75 H75 0.9500 . ?
C76 O77 1.196(4) . ?
C76 C78 1.466(4) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 C84 1.365(4) . ?
C79 C80 1.368(4) . ?
C79 C85 1.512(4) . ?
C80 C81 1.387(4) . ?
C80 H80 0.9500 . ?
C81 N82 1.330(4) . ?
C81 H81 0.9500 . ?
N82 C83 1.346(5) . ?
C83 C84 1.377(5) . ?
C83 H83 0.9500 . ?
C84 H84 0.9500 . ?
C85 O86 1.212(4) . ?
C85 C87 1.488(4) . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 C93 1.356(4) . ?
C88 C89 1.391(4) . ?
C88 C94 1.496(4) . ?
C89 C90 1.328(4) . ?
C89 H89 0.9500 . ?
C90 N91 1.266(5) . ?
C90 H90 0.9500 . ?
N91 C92 1.341(5) . ?
C92 C93 1.482(5) . ?
C92 H92 0.9500 . ?
C93 H93 0.9500 . ?
C94 O95 1.198(3) . ?
C94 C96 1.462(4) . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O32 H32 N64 0.84 1.82 2.640(3) 165.3 .
O41 H41 N73 0.84 1.81 2.644(3) 168.8 .
O50 H50 N82 0.84 1.80 2.632(3) 168.4 .
O59 H59 N91 0.84 1.86 2.692(3) 173.6 .
C2 H2 O77 0.95 2.74 3.626(4) 155.3 3_445
C3 H3 O86 0.95 2.69 3.529(3) 147.0 3_455
C12 H12 O95 0.95 2.72 3.648(3) 165.9 3
C13 H13 O68 0.95 2.52 3.414(3) 157.9 3_545
