#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/59/4335938.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_4335938
loop_
_publ_author_name
'David Schweinfurth'
'Marat M. Khusniyarov'
'Denis Bubrin'
'Stephan Hohloch'
'Cheng-Yong Su'
'Biprajit Sarkar'
_publ_section_title
;
 Tuning Spin-Spin Coupling in Quinonoid-Bridged Dicopper(II) Complexes
 through Rational Bridge Variation
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10332
_journal_page_last               10339
_journal_paper_doi               10.1021/ic400955c
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C109 H102 B2 Cu2 N10 O5.5'
_chemical_formula_weight         1788.71
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                97.797(5)
_cell_angle_beta                 100.695(5)
_cell_angle_gamma                92.277(5)
_cell_formula_units_Z            2
_cell_length_a                   11.572(5)
_cell_length_b                   17.606(5)
_cell_length_c                   23.800(5)
_cell_measurement_reflns_used    14807
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24
_cell_measurement_theta_min      1
_cell_volume                     4710(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0366
_diffrn_reflns_av_sigmaI/netI    0.0479
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            29997
_diffrn_reflns_theta_full        24.17
_diffrn_reflns_theta_max         24.17
_diffrn_reflns_theta_min         1.17
_exptl_absorpt_coefficient_mu    0.512
_exptl_absorpt_correction_T_max  0.922
_exptl_absorpt_correction_T_min  0.886
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_description       block
_exptl_crystal_F_000             1876
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.282
_refine_diff_density_min         -0.802
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1195
_refine_ls_number_reflns         14807
_refine_ls_number_restraints     41
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0669
_refine_ls_R_factor_gt           0.0585
_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)+(0.1261P)²+4.1624P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1794
_refine_ls_wR_factor_ref         0.1912
_reflns_number_gt                12615
_reflns_number_total             14807
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic400955c_si_002.cif
_cod_data_source_block           c:\x-step\cs19
_cod_original_formula_sum        'C109 H102 B2 Cu2 N10 O5.50'
_cod_database_code               4335938
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
C1 C 0.8141(3) 0.28663(17) 0.74571(13) 0.0231(6) Uani 1 1 d . . .
C2 C 0.9109(3) 0.23334(16) 0.75866(12) 0.0219(6) Uani 1 1 d . . .
C3 C 1.0305(3) 0.26199(17) 0.77357(13) 0.0242(6) Uani 1 1 d . . .
H3 H 1.0906 0.2283 0.7838 0.029 Uiso 1 1 calc R . .
C4 C 1.0595(3) 0.33773(17) 0.77331(13) 0.0240(6) Uani 1 1 d . . .
C5 C 0.9632(3) 0.39140(16) 0.75997(13) 0.0233(6) Uani 1 1 d . . .
C6 C 0.8435(3) 0.36387(17) 0.74918(14) 0.0260(6) Uani 1 1 d . . .
H6 H 0.7832 0.3988 0.7443 0.031 Uiso 1 1 calc R . .
C20 C 0.6951(3) 0.01918(19) 0.82122(14) 0.0318(7) Uani 1 1 d . . .
H20 H 0.7793 0.0094 0.8326 0.038 Uiso 1 1 calc R . .
H20A H 0.6476 -0.0237 0.8305 0.038 Uiso 1 1 calc R . .
C21 C 0.6708(3) 0.09373(19) 0.85591(14) 0.0293(7) Uani 1 1 d . . .
C22 C 0.6434(3) 0.0943(2) 0.91024(15) 0.0372(8) Uani 1 1 d . . .
H22 H 0.6324 0.0477 0.9251 0.045 Uiso 1 1 calc R . .
C23 C 0.6326(4) 0.1641(2) 0.94213(17) 0.0482(9) Uani 1 1 d . . .
H23 H 0.6142 0.1666 0.9796 0.058 Uiso 1 1 calc R . .
C24 C 0.6487(4) 0.2305(2) 0.9188(2) 0.0562(11) Uani 1 1 d . . .
H24 H 0.6422 0.2793 0.9401 0.067 Uiso 1 1 calc R . .
C25 C 0.6745(4) 0.2248(2) 0.86415(17) 0.0445(9) Uani 1 1 d . . .
H25 H 0.6848 0.2706 0.8480 0.053 Uiso 1 1 calc R . .
C30 C 0.7336(3) -0.03437(17) 0.72716(15) 0.0299(7) Uani 1 1 d . . .
H30A H 0.6946 -0.0865 0.7226 0.036 Uiso 1 1 calc R . .
H30B H 0.8142 -0.0350 0.7500 0.036 Uiso 1 1 calc R . .
C31 C 0.7408(3) -0.01345(19) 0.66797(15) 0.0320(7) Uani 1 1 d . . .
C32 C 0.7796(3) -0.0651(2) 0.62769(17) 0.0461(9) Uani 1 1 d . . .
H32 H 0.7956 -0.1157 0.6352 0.055 Uiso 1 1 calc R . .
C33 C 0.7946(4) -0.0418(3) 0.57585(19) 0.0608(12) Uani 1 1 d . . .
H33 H 0.8227 -0.0760 0.5477 0.073 Uiso 1 1 calc R . .
C34 C 0.7686(4) 0.0311(3) 0.56571(18) 0.0547(11) Uani 1 1 d . . .
H34 H 0.7779 0.0484 0.5306 0.066 Uiso 1 1 calc R . .
C35 C 0.7282(3) 0.0787(2) 0.60819(17) 0.0446(9) Uani 1 1 d . . .
H35 H 0.7088 0.1289 0.6011 0.054 Uiso 1 1 calc R . .
C10 C 0.5387(3) 0.00458(18) 0.73524(16) 0.0315(7) Uani 1 1 d . . .
H10A H 0.5075 -0.0334 0.7567 0.038 Uiso 1 1 calc R . .
H10B H 0.5268 -0.0186 0.6941 0.038 Uiso 1 1 calc R . .
C11 C 0.4709(3) 0.07489(19) 0.74005(16) 0.0339(7) Uani 1 1 d . . .
C12 C 0.3618(3) 0.0744(2) 0.7546(2) 0.0494(10) Uani 1 1 d . . .
H22A H 0.3282 0.0290 0.7642 0.059 Uiso 1 1 calc R . .
C13 C 0.3007(3) 0.1402(2) 0.7551(3) 0.0697(16) Uani 1 1 d . . .
H13 H 0.2244 0.1404 0.7646 0.084 Uiso 1 1 calc R . .
C14 C 0.3521(4) 0.2055(2) 0.7418(3) 0.0692(15) Uani 1 1 d . . .
H14 H 0.3120 0.2515 0.7421 0.083 Uiso 1 1 calc R . .
C15 C 0.4627(3) 0.2034(2) 0.7280(2) 0.0549(12) Uani 1 1 d . . .
H15 H 0.4977 0.2484 0.7185 0.066 Uiso 1 1 calc R . .
C60 C 1.2039(3) 0.64581(17) 0.78667(15) 0.0328(7) Uani 1 1 d . . .
H60A H 1.1188 0.6538 0.7830 0.039 Uiso 1 1 calc R . .
H60B H 1.2437 0.6932 0.7792 0.039 Uiso 1 1 calc R . .
C61 C 1.2531(3) 0.63147(17) 0.84710(15) 0.0299(7) Uani 1 1 d . . .
C62 C 1.3392(3) 0.67990(19) 0.88478(16) 0.0368(8) Uani 1 1 d . . .
H62 H 1.3727 0.7237 0.8728 0.044 Uiso 1 1 calc R . .
C63 C 1.3755(3) 0.6634(2) 0.94004(17) 0.0434(9) Uani 1 1 d . . .
H63 H 1.4354 0.6952 0.9666 0.052 Uiso 1 1 calc R . .
C64 C 1.3239(4) 0.6002(2) 0.95620(17) 0.0458(9) Uani 1 1 d . . .
H64 H 1.3456 0.5884 0.9944 0.055 Uiso 1 1 calc R . .
C65 C 1.2399(3) 0.5545(2) 0.91586(17) 0.0421(8) Uani 1 1 d . . .
H65 H 1.2052 0.5106 0.9271 0.051 Uiso 1 1 calc R . .
C40 C 1.3463(3) 0.58019(19) 0.73682(16) 0.0330(7) Uani 1 1 d . . .
H40A H 1.3816 0.6336 0.7450 0.040 Uiso 1 1 calc R . .
H40B H 1.3497 0.5599 0.6963 0.040 Uiso 1 1 calc R . .
C41 C 1.4178(3) 0.53278(18) 0.77608(15) 0.0307(7) Uani 1 1 d . . .
C42 C 1.5388(3) 0.5442(2) 0.79296(17) 0.0389(8) Uani 1 1 d . . .
H42 H 1.5797 0.5860 0.7821 0.047 Uiso 1 1 calc R . .
C43 C 1.5998(3) 0.4944(2) 0.82568(18) 0.0442(9) Uani 1 1 d . . .
H43 H 1.6831 0.5011 0.8374 0.053 Uiso 1 1 calc R . .
C44 C 1.5373(3) 0.4347(2) 0.84095(17) 0.0415(8) Uani 1 1 d . . .
H44 H 1.5771 0.3996 0.8635 0.050 Uiso 1 1 calc R . .
C45 C 1.4168(3) 0.42638(19) 0.82322(15) 0.0331(7) Uani 1 1 d . . .
H45 H 1.3742 0.3853 0.8340 0.040 Uiso 1 1 calc R . .
C50 C 1.1457(3) 0.58663(19) 0.68652(15) 0.0345(7) Uani 1 1 d . . .
H50A H 1.1795 0.6284 0.6693 0.041 Uiso 1 1 calc R . .
H50B H 1.0657 0.5998 0.6921 0.041 Uiso 1 1 calc R . .
C51 C 1.1370(3) 0.5119(2) 0.64560(15) 0.0360(8) Uani 1 1 d . . .
C52 C 1.1023(4) 0.5092(2) 0.58711(17) 0.0517(10) Uani 1 1 d . . .
H52 H 1.0869 0.5552 0.5710 0.062 Uiso 1 1 calc R . .
C53 C 1.0898(5) 0.4392(3) 0.55167(19) 0.0620(12) Uani 1 1 d . . .
H53 H 1.0663 0.4363 0.5110 0.074 Uiso 1 1 calc R . .
C54 C 1.1123(4) 0.3732(2) 0.57656(18) 0.0529(10) Uani 1 1 d . . .
H54 H 1.1025 0.3240 0.5536 0.063 Uiso 1 1 calc R . .
C55 C 1.1494(3) 0.3812(2) 0.63563(16) 0.0406(8) Uani 1 1 d . . .
H55 H 1.1668 0.3363 0.6529 0.049 Uiso 1 1 calc R . .
C70 C 0.9240(2) 0.52127(16) 0.75359(14) 0.0247(6) Uani 1 1 d . . .
C71 C 0.9183(3) 0.57643(18) 0.79969(15) 0.0289(7) Uani 1 1 d . . .
H71 H 0.9648 0.5731 0.8365 0.035 Uiso 1 1 calc R . .
C72 C 0.8454(3) 0.63717(18) 0.79334(15) 0.0325(7) Uani 1 1 d . . .
H72 H 0.8427 0.6753 0.8253 0.039 Uiso 1 1 calc R . .
C73 C 0.7774(3) 0.64082(18) 0.73982(16) 0.0330(7) Uani 1 1 d . . .
H73 H 0.7272 0.6818 0.7351 0.040 Uiso 1 1 calc R . .
C74 C 0.7810(3) 0.58567(18) 0.69263(15) 0.0317(7) Uani 1 1 d . . .
H74 H 0.7331 0.5889 0.6561 0.038 Uiso 1 1 calc R . .
C75 C 0.8549(3) 0.52573(17) 0.69902(14) 0.0276(7) Uani 1 1 d . . .
C76 C 0.8009(4) 0.4724(3) 0.59948(18) 0.0570(11) Uani 1 1 d . . .
H76A H 0.8177 0.4289 0.5726 0.085 Uiso 1 1 calc R . .
H76B H 0.8230 0.5206 0.5866 0.085 Uiso 1 1 calc R . .
H76C H 0.7166 0.4700 0.6005 0.085 Uiso 1 1 calc R . .
C80 C 0.9569(2) 0.10642(16) 0.76883(14) 0.0263(7) Uani 1 1 d . . .
C81 C 0.9971(3) 0.05920(17) 0.72603(16) 0.0315(7) Uani 1 1 d . . .
H81 H 0.9727 0.0652 0.6866 0.038 Uiso 1 1 calc R . .
C82 C 1.0736(3) 0.00270(19) 0.74114(17) 0.0367(8) Uani 1 1 d . . .
H82 H 1.0998 -0.0310 0.7121 0.044 Uiso 1 1 calc R . .
C83 C 1.1105(3) -0.00356(19) 0.79850(18) 0.0382(8) Uani 1 1 d . . .
H83 H 1.1630 -0.0418 0.8086 0.046 Uiso 1 1 calc R . .
C84 C 1.0734(3) 0.0443(2) 0.84216(17) 0.0366(8) Uani 1 1 d . . .
H84 H 1.1008 0.0394 0.8816 0.044 Uiso 1 1 calc R . .
C85 C 0.9950(3) 0.09992(17) 0.82700(15) 0.0287(7) Uani 1 1 d . . .
C86 C 0.9726(4) 0.1379(3) 0.92386(16) 0.0491(9) Uani 1 1 d . . .
H86A H 0.9357 0.1775 0.9464 0.074 Uiso 1 1 calc R . .
H86B H 1.0577 0.1414 0.9389 0.074 Uiso 1 1 calc R . .
H86C H 0.9389 0.0871 0.9269 0.074 Uiso 1 1 calc R . .
C90 C 0.7131(3) 0.1200(2) 0.42355(14) 0.0353(8) Uani 1 1 d . . .
C91 C 0.6047(3) 0.1084(3) 0.44202(17) 0.0485(10) Uani 1 1 d . . .
H91 H 0.5697 0.1522 0.4579 0.058 Uiso 1 1 calc R . .
C92 C 0.5476(4) 0.0374(3) 0.4383(2) 0.0613(12) Uani 1 1 d . . .
H92 H 0.4748 0.0329 0.4509 0.074 Uiso 1 1 calc R . .
C93 C 0.5972(4) -0.0277(3) 0.4158(2) 0.0649(14) Uani 1 1 d . . .
H93 H 0.5586 -0.0771 0.4132 0.078 Uiso 1 1 calc R . .
C94 C 0.7029(4) -0.0203(3) 0.39746(19) 0.0569(11) Uani 1 1 d . . .
H94 H 0.7374 -0.0646 0.3822 0.068 Uiso 1 1 calc R . .
C95 C 0.7599(3) 0.0535(2) 0.40137(16) 0.0412(8) Uani 1 1 d . . .
H95 H 0.8325 0.0576 0.3884 0.049 Uiso 1 1 calc R . .
C96 C 0.8715(3) 0.21465(18) 0.38927(14) 0.0294(7) Uani 1 1 d . . .
C97 C 0.8357(3) 0.18531(18) 0.33088(14) 0.0313(7) Uani 1 1 d . . .
H97 H 0.7626 0.1559 0.3186 0.038 Uiso 1 1 calc R . .
C98 C 0.9034(3) 0.19753(19) 0.28978(15) 0.0379(8) Uani 1 1 d . . .
H98 H 0.8752 0.1773 0.2503 0.045 Uiso 1 1 calc R . .
C99 C 1.0106(3) 0.2385(2) 0.30593(17) 0.0416(9) Uani 1 1 d . . .
H99 H 1.0573 0.2464 0.2781 0.050 Uiso 1 1 calc R . .
C100 C 1.0492(3) 0.2680(2) 0.36335(18) 0.0440(9) Uani 1 1 d . . .
H100 H 1.1231 0.2965 0.3753 0.053 Uiso 1 1 calc R . .
C101 C 0.9803(3) 0.2561(2) 0.40399(16) 0.0387(8) Uani 1 1 d . . .
H101 H 1.0088 0.2772 0.4433 0.046 Uiso 1 1 calc R . .
C102 C 0.8612(3) 0.2097(2) 0.50123(14) 0.0328(7) Uani 1 1 d . . .
C103 C 0.9606(3) 0.1678(2) 0.51115(16) 0.0426(8) Uani 1 1 d . . .
H103 H 0.9853 0.1400 0.4788 0.051 Uiso 1 1 calc R . .
C104 C 1.0257(4) 0.1645(3) 0.56631(19) 0.0539(11) Uani 1 1 d . . .
H104 H 1.0930 0.1351 0.5711 0.065 Uiso 1 1 calc R . .
C105 C 0.9913(4) 0.2046(2) 0.61406(16) 0.0516(11) Uani 1 1 d . . .
H105 H 1.0348 0.2029 0.6518 0.062 Uiso 1 1 calc R . .
C106 C 0.8938(4) 0.2467(2) 0.60627(16) 0.0492(10) Uani 1 1 d . . .
H106 H 0.8705 0.2749 0.6388 0.059 Uiso 1 1 calc R . .
C107 C 0.8286(3) 0.2482(2) 0.55071(15) 0.0391(8) Uani 1 1 d . . .
H107 H 0.7598 0.2763 0.5465 0.047 Uiso 1 1 calc R . .
C108 C 0.6925(3) 0.2740(2) 0.42679(15) 0.0391(8) Uani 1 1 d . . .
C109 C 0.5837(4) 0.2635(3) 0.38841(17) 0.0522(11) Uani 1 1 d . . .
H109 H 0.5595 0.2137 0.3676 0.063 Uiso 1 1 calc R . .
C110 C 0.5097(4) 0.3229(3) 0.37956(19) 0.0654(14) Uani 1 1 d . . .
H110 H 0.4361 0.3129 0.3535 0.078 Uiso 1 1 calc R . .
C111 C 0.5424(5) 0.3959(3) 0.4082(2) 0.0660(13) Uani 1 1 d . . .
H111 H 0.4914 0.4363 0.4027 0.079 Uiso 1 1 calc R . .
C112 C 0.6501(4) 0.4094(3) 0.4448(2) 0.0580(11) Uani 1 1 d . . .
H112 H 0.6747 0.4598 0.4642 0.070 Uiso 1 1 calc R . .
C113 C 0.7236(4) 0.3496(2) 0.45369(18) 0.0461(9) Uani 1 1 d . . .
H113 H 0.7979 0.3606 0.4790 0.055 Uiso 1 1 calc R . .
C114 C 0.3813(3) 0.18172(16) 0.11598(13) 0.0245(6) Uani 1 1 d . . .
C115 C 0.4789(3) 0.13729(18) 0.11500(14) 0.0287(7) Uani 1 1 d . . .
H115 H 0.4846 0.1058 0.0800 0.034 Uiso 1 1 calc R . .
C116 C 0.5681(3) 0.13742(19) 0.16331(15) 0.0342(7) Uani 1 1 d . . .
H116 H 0.6326 0.1062 0.1607 0.041 Uiso 1 1 calc R . .
C117 C 0.5634(3) 0.18209(19) 0.21443(15) 0.0346(7) Uani 1 1 d . . .
H117 H 0.6238 0.1818 0.2474 0.041 Uiso 1 1 calc R . .
C118 C 0.4692(3) 0.2277(2) 0.21726(15) 0.0359(8) Uani 1 1 d . . .
H118 H 0.4648 0.2595 0.2523 0.043 Uiso 1 1 calc R . .
C119 C 0.3813(3) 0.22683(19) 0.16862(14) 0.0324(7) Uani 1 1 d . . .
H119 H 0.3178 0.2588 0.1715 0.039 Uiso 1 1 calc R . .
C120 C 0.1486(3) 0.19437(17) 0.08293(13) 0.0252(6) Uani 1 1 d . . .
C121 C 0.1200(3) 0.15595(17) 0.12686(14) 0.0303(7) Uani 1 1 d . . .
H121 H 0.1744 0.1223 0.1433 0.036 Uiso 1 1 calc R . .
C122 C 0.0165(3) 0.16460(19) 0.14752(16) 0.0353(8) Uani 1 1 d . . .
H122 H 0.0019 0.1377 0.1778 0.042 Uiso 1 1 calc R . .
C123 C -0.0655(3) 0.21224(19) 0.12421(16) 0.0358(8) Uani 1 1 d . . .
H123 H -0.1369 0.2182 0.1381 0.043 Uiso 1 1 calc R . .
C124 C -0.0427(3) 0.2507(2) 0.08085(16) 0.0379(8) Uani 1 1 d . . .
H124 H -0.0986 0.2835 0.0644 0.045 Uiso 1 1 calc R . .
C125 C 0.0630(3) 0.24193(19) 0.06047(14) 0.0309(7) Uani 1 1 d . . .
H125 H 0.0770 0.2693 0.0303 0.037 Uiso 1 1 calc R . .
C126 C 0.2629(3) 0.09786(17) 0.01745(13) 0.0252(6) Uani 1 1 d . . .
C127 C 0.3485(3) 0.07949(19) -0.01626(14) 0.0306(7) Uani 1 1 d . . .
H127 H 0.4103 0.1171 -0.0154 0.037 Uiso 1 1 calc R . .
C128 C 0.3470(3) 0.00924(19) -0.05067(15) 0.0341(7) Uani 1 1 d . . .
H128 H 0.4068 -0.0004 -0.0727 0.041 Uiso 1 1 calc R . .
C129 C 0.2588(3) -0.04668(18) -0.05288(14) 0.0324(7) Uani 1 1 d . . .
H129 H 0.2580 -0.0952 -0.0760 0.039 Uiso 1 1 calc R . .
C130 C 0.1716(3) -0.03168(18) -0.02118(14) 0.0301(7) Uani 1 1 d . . .
H130 H 0.1098 -0.0696 -0.0229 0.036 Uiso 1 1 calc R . .
C131 C 0.1745(3) 0.03950(18) 0.01354(13) 0.0270(6) Uani 1 1 d . . .
H131 H 0.1142 0.0486 0.0353 0.032 Uiso 1 1 calc R . .
C132 C 0.2994(3) 0.25280(18) 0.02421(15) 0.0299(7) Uani 1 1 d . . .
C133 C 0.3296(3) 0.3274(2) 0.05342(17) 0.0423(8) Uani 1 1 d . . .
H133 H 0.3352 0.3360 0.0941 0.051 Uiso 1 1 calc R . .
C134 C 0.3519(4) 0.3895(2) 0.0259(2) 0.0520(10) Uani 1 1 d . . .
H134 H 0.3721 0.4390 0.0478 0.062 Uiso 1 1 calc R . .
C135 C 0.3448(4) 0.3794(2) -0.03292(19) 0.0497(10) Uani 1 1 d . . .
H135 H 0.3621 0.4213 -0.0520 0.060 Uiso 1 1 calc R . .
C136 C 0.3122(4) 0.3075(2) -0.06358(19) 0.0560(11) Uani 1 1 d . . .
H136 H 0.3052 0.2996 -0.1044 0.067 Uiso 1 1 calc R . .
C137 C 0.2895(4) 0.2464(2) -0.03553(17) 0.0443(9) Uani 1 1 d . . .
H137 H 0.2659 0.1976 -0.0581 0.053 Uiso 1 1 calc R . .
C138 C 0.5032(7) 0.4030(4) 0.6632(3) 0.096(2) Uani 1 1 d . . .
H138 H 0.5781 0.4264 0.6865 0.144 Uiso 1 1 calc R . .
H139 H 0.4599 0.3766 0.6874 0.144 Uiso 1 1 calc R . .
H140 H 0.4560 0.4431 0.6476 0.144 Uiso 1 1 calc R . .
C139 C 0.5262(8) 0.3479(6) 0.6157(3) 0.122(3) Uani 1 1 d . . .
H141 H 0.5720 0.3743 0.5920 0.146 Uiso 1 1 calc R . .
H142 H 0.5740 0.3075 0.6316 0.146 Uiso 1 1 calc R . .
C140 C 0.4433(10) 0.2679(7) 0.5316(5) 0.192(6) Uani 1 1 d . . .
H143 H 0.4810 0.2990 0.5074 0.230 Uiso 1 1 calc R . .
H144 H 0.4958 0.2269 0.5422 0.230 Uiso 1 1 calc R . .
C141 C 0.3322(11) 0.2344(13) 0.4998(8) 0.361(18) Uani 1 1 d . . .
H145 H 0.3438 0.2012 0.4651 0.541 Uiso 1 1 calc R . .
H146 H 0.2812 0.2752 0.4886 0.541 Uiso 1 1 calc R . .
H147 H 0.2950 0.2039 0.5240 0.541 Uiso 1 1 calc R . .
N2 N 0.8731(2) 0.16174(13) 0.75440(11) 0.0227(5) Uani 1 1 d . . .
N22 N 1.0041(2) 0.46231(14) 0.76124(11) 0.0241(5) Uani 1 1 d . . .
N10 N 0.6670(2) 0.02098(14) 0.75825(12) 0.0273(6) Uani 1 1 d . . .
N21 N 0.6854(2) 0.15755(16) 0.83320(12) 0.0321(6) Uani 1 1 d . . .
N31 N 0.7151(2) 0.05752(15) 0.65870(12) 0.0311(6) Uani 1 1 d . . .
N11 N 0.5226(2) 0.13888(16) 0.72751(14) 0.0346(6) Uani 1 1 d . . .
N40 N 1.2203(2) 0.58072(14) 0.74319(12) 0.0291(6) Uani 1 1 d . . .
N61 N 1.2049(2) 0.56845(15) 0.86207(13) 0.0348(6) Uani 1 1 d . . .
N41 N 1.3577(2) 0.47473(14) 0.79108(12) 0.0275(6) Uani 1 1 d . . .
N51 N 1.1620(2) 0.44861(16) 0.66971(12) 0.0325(6) Uani 1 1 d . . .
O1 O 0.70868(17) 0.25513(11) 0.73154(10) 0.0272(5) Uani 1 1 d . . .
O11 O 1.16675(18) 0.36760(11) 0.78455(10) 0.0282(5) Uani 1 1 d . . .
O3 O 0.8671(2) 0.46919(13) 0.65591(10) 0.0372(5) Uani 1 1 d . . .
O4 O 0.9514(2) 0.14953(14) 0.86461(10) 0.0362(5) Uani 1 1 d . . .
O5 O 0.4268(5) 0.3154(3) 0.5826(3) 0.134(2) Uani 1 1 d . . .
Cu1 Cu 0.69923(3) 0.14141(2) 0.73700(2) 0.03689(15) Uani 1 1 d . . .
Cu2 Cu 1.18085(4) 0.47273(2) 0.768798(19) 0.03612(15) Uani 1 1 d . . .
B1 B 0.7835(3) 0.2046(2) 0.43540(16) 0.0322(8) Uani 1 1 d . . .
B2 B 0.2720(3) 0.18140(19) 0.05934(15) 0.0260(7) Uani 1 1 d . . .
O6 O 1.0000 0.5000 1.0000 0.239(7) Uani 1 2 d SDU . .
C142 C 1.004(3) 0.4183(7) 0.9776(9) 0.068(8) Uani 0.15 1 d PDU A 1
C144 C 1.0054(13) 0.3657(8) 0.9205(5) 0.062(3) Uani 0.35 1 d PDU A 1
C143 C 0.9137(19) 0.4795(8) 0.9470(8) 0.051(9) Uani 0.10 1 d PDU A 2
C145 C 0.9070(10) 0.3938(6) 0.9237(5) 0.015(2) Uani 0.22 1 d PDU A 2
C146 C 0.8130(12) 0.4164(8) 0.9243(6) 0.019(3) Uani 0.18 1 d PDU A 2
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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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 C1 C6 125.0(3) . .
O1 C1 C2 116.1(2) . .
C6 C1 C2 118.9(3) . .
N2 C2 C3 125.7(3) . .
N2 C2 C1 113.7(2) . .
C3 C2 C1 120.6(3) . .
C4 C3 C2 120.1(3) . .
O11 C4 C3 123.7(3) . .
O11 C4 C5 116.7(3) . .
C3 C4 C5 119.5(3) . .
N22 C5 C6 126.9(3) . .
N22 C5 C4 112.7(3) . .
C6 C5 C4 120.3(3) . .
C1 C6 C5 120.2(3) . .
N10 C20 C21 112.3(3) . .
N21 C21 C22 122.7(3) . .
N21 C21 C20 116.5(3) . .
C22 C21 C20 120.6(3) . .
C23 C22 C21 118.3(3) . .
C22 C23 C24 119.0(4) . .
C23 C24 C25 119.0(4) . .
N21 C25 C24 122.3(4) . .
N10 C30 C31 111.0(3) . .
N31 C31 C32 122.6(3) . .
N31 C31 C30 117.1(3) . .
C32 C31 C30 120.2(3) . .
C31 C32 C33 118.7(4) . .
C34 C33 C32 119.4(4) . .
C33 C34 C35 118.0(4) . .
N31 C35 C34 123.4(4) . .
N10 C10 C11 112.7(3) . .
N11 C11 C12 121.7(3) . .
N11 C11 C10 115.7(3) . .
C12 C11 C10 122.6(3) . .
C11 C12 C13 119.8(4) . .
C14 C13 C12 118.8(4) . .
C13 C14 C15 119.3(4) . .
N11 C15 C14 121.9(4) . .
N40 C60 C61 111.5(3) . .
N61 C61 C62 122.5(3) . .
N61 C61 C60 114.4(3) . .
C62 C61 C60 123.0(3) . .
C63 C62 C61 118.8(3) . .
C64 C63 C62 119.0(3) . .
C63 C64 C65 118.5(4) . .
N61 C65 C64 123.6(3) . .
N40 C40 C41 113.1(3) . .
N41 C41 C42 121.6(3) . .
N41 C41 C40 115.4(3) . .
C42 C41 C40 122.9(3) . .
C43 C42 C41 119.5(3) . .
C44 C43 C42 118.6(3) . .
C45 C44 C43 119.4(3) . .
N41 C45 C44 121.9(3) . .
N40 C50 C51 111.2(3) . .
N51 C51 C52 121.9(3) . .
N51 C51 C50 116.6(3) . .
C52 C51 C50 121.5(3) . .
C51 C52 C53 119.5(4) . .
C52 C53 C54 118.8(4) . .
C55 C54 C53 117.9(4) . .
N51 C55 C54 123.2(4) . .
C71 C70 C75 119.6(3) . .
C71 C70 N22 119.4(3) . .
C75 C70 N22 120.9(3) . .
C70 C71 C72 121.2(3) . .
C73 C72 C71 118.8(3) . .
C72 C73 C74 121.2(3) . .
C73 C74 C75 119.8(3) . .
O3 C75 C74 125.1(3) . .
O3 C75 C70 115.6(3) . .
C74 C75 C70 119.4(3) . .
C81 C80 C85 120.8(3) . .
C81 C80 N2 120.9(3) . .
C85 C80 N2 118.3(3) . .
C80 C81 C82 119.7(3) . .
C83 C82 C81 119.2(3) . .
C82 C83 C84 122.0(3) . .
C83 C84 C85 118.8(3) . .
O4 C85 C80 115.4(3) . .
O4 C85 C84 125.1(3) . .
C80 C85 C84 119.5(3) . .
C95 C90 C91 115.1(4) . .
C95 C90 B1 123.2(3) . .
C91 C90 B1 121.3(3) . .
C92 C91 C90 123.6(4) . .
C91 C92 C93 119.6(4) . .
C94 C93 C92 119.6(4) . .
C93 C94 C95 120.0(5) . .
C90 C95 C94 122.1(4) . .
C101 C96 C97 115.4(3) . .
C101 C96 B1 123.8(3) . .
C97 C96 B1 120.6(3) . .
C96 C97 C98 122.4(3) . .
C99 C98 C97 120.5(3) . .
C98 C99 C100 118.7(3) . .
C99 C100 C101 120.4(4) . .
C96 C101 C100 122.6(3) . .
C103 C102 C107 115.5(3) . .
C103 C102 B1 119.8(3) . .
C107 C102 B1 124.4(3) . .
C102 C103 C104 123.2(4) . .
C105 C104 C103 119.4(4) . .
C106 C105 C104 119.4(3) . .
C105 C106 C107 120.4(4) . .
C102 C107 C106 122.2(4) . .
C113 C108 C109 114.9(3) . .
C113 C108 B1 121.9(3) . .
C109 C108 B1 123.0(3) . .
C110 C109 C108 122.7(4) . .
C111 C110 C109 120.4(4) . .
C110 C111 C112 118.8(4) . .
C111 C112 C113 120.4(4) . .
C112 C113 C108 122.7(4) . .
C119 C114 C115 114.7(3) . .
C119 C114 B2 121.5(3) . .
C115 C114 B2 123.7(3) . .
C116 C115 C114 122.6(3) . .
C117 C116 C115 120.5(3) . .
C116 C117 C118 118.9(3) . .
C117 C118 C119 119.7(3) . .
C114 C119 C118 123.5(3) . .
C125 C120 C121 114.8(3) . .
C125 C120 B2 123.7(3) . .
C121 C120 B2 121.5(3) . .
C122 C121 C120 123.3(3) . .
C123 C122 C121 120.1(3) . .
C124 C123 C122 119.1(3) . .
C123 C124 C125 120.3(3) . .
C120 C125 C124 122.4(3) . .
C131 C126 C127 114.9(3) . .
C131 C126 B2 124.2(3) . .
C127 C126 B2 120.9(3) . .
C128 C127 C126 123.2(3) . .
C129 C128 C127 120.0(3) . .
C128 C129 C130 119.5(3) . .
C129 C130 C131 119.9(3) . .
C130 C131 C126 122.6(3) . .
C137 C132 C133 114.1(3) . .
C137 C132 B2 124.8(3) . .
C133 C132 B2 121.0(3) . .
C134 C133 C132 123.3(4) . .
C135 C134 C133 120.1(4) . .
C134 C135 C136 118.6(4) . .
C135 C136 C137 120.5(4) . .
C136 C137 C132 123.3(4) . .
O5 C139 C138 111.5(7) . .
C141 C140 O5 109.6(9) . .
C2 N2 C80 118.6(2) . .
C2 N2 Cu1 115.63(19) . .
C80 N2 Cu1 125.34(18) . .
C5 N22 C70 119.7(2) . .
C5 N22 Cu2 113.11(19) . .
C70 N22 Cu2 127.08(19) . .
C30 N10 C20 111.2(2) . .
C30 N10 C10 109.6(2) . .
C20 N10 C10 111.1(3) . .
C30 N10 Cu1 110.72(19) . .
C20 N10 Cu1 111.56(19) . .
C10 N10 Cu1 102.34(18) . .
C21 N21 C25 118.6(3) . .
C21 N21 Cu1 116.3(2) . .
C25 N21 Cu1 124.4(2) . .
C31 N31 C35 118.0(3) . .
C31 N31 Cu1 116.4(2) . .
C35 N31 Cu1 123.6(3) . .
C11 N11 C15 118.5(3) . .
C11 N11 Cu1 115.5(2) . .
C15 N11 Cu1 122.5(2) . .
C50 N40 C60 110.3(2) . .
C50 N40 C40 109.0(3) . .
C60 N40 C40 110.4(2) . .
C50 N40 Cu2 109.69(18) . .
C60 N40 Cu2 111.9(2) . .
C40 N40 Cu2 105.41(18) . .
C65 N61 C61 117.6(3) . .
C41 N41 C45 119.0(3) . .
C41 N41 Cu2 116.0(2) . .
C45 N41 Cu2 124.8(2) . .
C55 N51 C51 118.6(3) . .
C55 N51 Cu2 128.6(2) . .
C51 N51 Cu2 111.3(2) . .
C1 O1 Cu1 113.59(18) . .
C4 O11 Cu2 113.88(18) . .
C75 O3 C76 117.5(3) . .
C85 O4 C86 117.8(3) . .
C139 O5 C140 113.9(7) . .
N2 Cu1 N11 170.02(11) . .
N2 Cu1 O1 80.62(9) . .
N11 Cu1 O1 91.47(10) . .
N2 Cu1 N31 89.48(10) . .
N11 Cu1 N31 99.69(11) . .
O1 Cu1 N31 118.52(10) . .
N2 Cu1 N10 105.26(9) . .
N11 Cu1 N10 81.42(10) . .
O1 Cu1 N10 167.86(9) . .
N31 Cu1 N10 72.64(10) . .
N2 Cu1 N21 93.30(10) . .
N11 Cu1 N21 81.26(11) . .
O1 Cu1 N21 94.95(10) . .
N31 Cu1 N21 146.38(10) . .
N10 Cu1 N21 74.33(10) . .
O11 Cu2 N41 90.65(9) . .
O11 Cu2 N22 81.87(9) . .
N41 Cu2 N22 168.66(11) . .
O11 Cu2 N40 169.61(10) . .
N41 Cu2 N40 82.30(10) . .
N22 Cu2 N40 106.19(10) . .
O11 Cu2 N51 99.08(10) . .
N41 Cu2 N51 98.91(11) . .
N22 Cu2 N51 90.72(10) . .
N40 Cu2 N51 74.63(10) . .
C90 B1 C102 104.0(3) . .
C90 B1 C96 112.8(3) . .
C102 B1 C96 110.2(3) . .
C90 B1 C108 111.9(3) . .
C102 B1 C108 114.2(3) . .
C96 B1 C108 104.0(3) . .
C120 B2 C126 110.3(2) . .
C120 B2 C132 109.2(2) . .
C126 B2 C132 111.0(3) . .
C120 B2 C114 108.7(2) . .
C126 B2 C114 108.7(2) . .
C132 B2 C114 108.9(2) . .
C143 O6 C143 179.996(8) 2_767 .
C143 O6 C142 70.0(14) 2_767 2_767
C143 O6 C142 110.0(13) . 2_767
C143 O6 C142 110.0(13) 2_767 .
C143 O6 C142 70.0(14) . .
C142 O6 C142 179.995(16) 2_767 .
O6 C142 C144 140.3(17) . .
O6 C143 C145 112.7(11) . .
O6 C143 C146 135.4(16) . .
C145 C143 C146 45.0(8) . .
C146 C145 C143 68.2(7) . .
C145 C146 C143 66.8(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.285(4) .
C1 C6 1.376(4) .
C1 C2 1.505(4) .
C2 N2 1.302(4) .
C2 C3 1.418(4) .
C3 C4 1.363(4) .
C4 O11 1.295(4) .
C4 C5 1.506(4) .
C5 N22 1.312(4) .
C5 C6 1.415(4) .
C20 N10 1.478(4) .
C20 C21 1.518(5) .
C21 N21 1.329(4) .
C21 C22 1.386(5) .
C22 C23 1.378(6) .
C23 C24 1.379(6) .
C24 C25 1.380(6) .
C25 N21 1.331(5) .
C30 N10 1.472(4) .
C30 C31 1.520(5) .
C31 N31 1.333(4) .
C31 C32 1.380(5) .
C32 C33 1.391(7) .
C33 C34 1.373(7) .
C34 C35 1.385(6) .
C35 N31 1.338(5) .
C10 N10 1.486(4) .
C10 C11 1.494(5) .
C11 N11 1.349(4) .
C11 C12 1.370(5) .
C12 C13 1.380(6) .
C13 C14 1.375(7) .
C14 C15 1.380(6) .
C15 N11 1.354(5) .
C60 N40 1.479(4) .
C60 C61 1.504(5) .
C61 N61 1.342(4) .
C61 C62 1.385(5) .
C62 C63 1.378(6) .
C63 C64 1.375(6) .
C64 C65 1.377(6) .
C65 N61 1.328(5) .
C40 N40 1.494(4) .
C40 C41 1.495(5) .
C41 N41 1.338(4) .
C41 C42 1.382(5) .
C42 C43 1.380(6) .
C43 C44 1.379(6) .
C44 C45 1.376(5) .
C45 N41 1.344(4) .
C50 N40 1.479(4) .
C50 C51 1.515(5) .
C51 N51 1.339(5) .
C51 C52 1.369(5) .
C52 C53 1.383(6) .
C53 C54 1.386(7) .
C54 C55 1.378(6) .
C55 N51 1.330(5) .
C70 C71 1.376(5) .
C70 C75 1.407(5) .
C70 N22 1.426(4) .
C71 C72 1.395(5) .
C72 C73 1.378(5) .
C73 C74 1.389(5) .
C74 C75 1.391(5) .
C75 O3 1.361(4) .
C76 O3 1.427(5) .
C80 C81 1.386(5) .
C80 C85 1.395(5) .
C80 N2 1.431(4) .
C81 C82 1.397(5) .
C82 C83 1.373(6) .
C83 C84 1.390(5) .
C84 C85 1.399(5) .
C85 O4 1.345(4) .
C86 O4 1.430(5) .
C90 C95 1.391(5) .
C90 C91 1.420(5) .
C90 B1 1.633(5) .
C91 C92 1.375(7) .
C92 C93 1.389(8) .
C93 C94 1.381(7) .
C94 C95 1.416(6) .
C96 C101 1.391(5) .
C96 C97 1.394(5) .
C96 B1 1.651(5) .
C97 C98 1.395(5) .
C98 C99 1.372(6) .
C99 C100 1.378(6) .
C100 C101 1.394(5) .
C102 C103 1.392(5) .
C102 C107 1.399(5) .
C102 B1 1.644(5) .
C103 C104 1.397(6) .
C104 C105 1.385(7) .
C105 C106 1.372(7) .
C106 C107 1.400(5) .
C108 C113 1.398(6) .
C108 C109 1.401(6) .
C108 B1 1.654(5) .
C109 C110 1.391(6) .
C110 C111 1.373(8) .
C111 C112 1.375(7) .
C112 C113 1.393(6) .
C114 C119 1.389(5) .
C114 C115 1.401(4) .
C114 B2 1.668(5) .
C115 C116 1.395(5) .
C116 C117 1.367(5) .
C117 C118 1.386(5) .
C118 C119 1.390(5) .
C120 C125 1.399(4) .
C120 C121 1.401(5) .
C120 B2 1.642(4) .
C121 C122 1.382(5) .
C122 C123 1.381(5) .
C123 C124 1.368(5) .
C124 C125 1.403(5) .
C126 C131 1.402(4) .
C126 C127 1.407(5) .
C126 B2 1.649(4) .
C127 C128 1.385(5) .
C128 C129 1.378(5) .
C129 C130 1.381(5) .
C130 C131 1.400(4) .
C132 C137 1.394(5) .
C132 C133 1.398(5) .
C132 B2 1.653(5) .
C133 C134 1.387(6) .
C134 C135 1.374(6) .
C135 C136 1.375(6) .
C136 C137 1.381(6) .
C138 C139 1.458(10) .
C139 O5 1.326(9) .
C140 C141 1.426(14) .
C140 O5 1.426(10) .
N2 Cu1 1.985(3) .
N22 Cu2 2.018(3) .
N10 Cu1 2.278(3) .
N21 Cu1 2.305(3) .
N31 Cu1 2.256(3) .
N11 Cu1 2.012(3) .
N40 Cu2 2.132(3) .
N41 Cu2 2.014(3) .
N51 Cu2 2.306(3) .
O1 Cu1 2.024(2) .
O11 Cu2 1.944(2) .
O6 C143 1.449(10) 2_767
O6 C143 1.449(10) .
O6 C142 1.470(10) 2_767
O6 C142 1.470(10) .
C142 C144 1.540(10) .
C143 C145 1.530(10) .
C143 C146 1.545(10) .
C145 C146 1.18(2) .
