#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/27/8102786.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_8102786
loop_
_publ_author_name
'Wei-Jie Gong'
'Ying-Ying Liu'
_publ_section_title
;
 Crystal structure of
 diaqua[m-12,25-dimethyl-3,8,16,21-tetraazatricyclo[21.3.1.110,14]tetracosa-1(27),10,12,14(28),23,25-hexaene-27,28-diolato-k4N3,N8,O27,O28:k4N16,N21,O27,O28]dicopper(II)
 bisnicotinate --- methanol --- water (1:1:3.5),
 [Cu2(H2O)2(C26H38N4O2)][C6H4NO2]2 · CH3OH · 3.5H2O
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              441
_journal_volume                  225
_journal_year                    2010
_chemical_formula_moiety         'C39 H56 Cu2 N6 O12.50'
_chemical_formula_sum            'C39 H56 Cu2 N6 O12.5'
_chemical_formula_weight         935.98
_chemical_melting_point          ?
_chemical_name_common
;
[μ-12,25-Dimethyl-3,8,16,21-tetraaza-

tricyclo[21.3.1.1^10,14^]tetracosa-1(27),10,12,14(28),23,25-hexaene-27,28-\
diolato-κ⁴N³,N⁸,O²⁷,O²⁸:κ⁴N¹⁶,N²¹,O²⁷,O²⁸]-\
dicopper(II)-nicotinicacid-

methanol-water(2:1:5.5)
;
_chemical_name_systematic
;
[μ-12,25-Dimethyl-3,8,16,21-tetraaza-

tricyclo[21.3.1.1^10,14^]tetracosa-1(27),10,12,14(28),23,25-hexaene-27,28-\
diolato-κ⁴N³,N⁸,O²⁷,O²⁸:κ⁴N¹⁶,N²¹,O²⁷,O²⁸]-\
dicopper(II)-nicotinicacid-

methanol-water(2:1:5.5)
;
_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                93.517(3)
_cell_angle_beta                 97.787(3)
_cell_angle_gamma                98.029(3)
_cell_formula_units_Z            2
_cell_length_a                   8.3996(3)
_cell_length_b                   14.0927(4)
_cell_length_c                   18.2568(6)
_cell_measurement_reflns_used    6162
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.280
_cell_measurement_theta_min      3.04
_cell_volume                     2113.09(12)
_computing_cell_refinement       CrysAlis
_computing_data_collection       CrysAlis
_computing_data_reduction        CrysAlis
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)[5]'
_computing_structure_solution    'SHELXS-97 [4]'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.840
_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  0.0248
_diffrn_reflns_av_sigmaI/netI    0.0637
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            15595
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.28
_diffrn_reflns_theta_min         4.30
_exptl_absorpt_coefficient_mu    1.076
_exptl_absorpt_correction_T_max  0.845
_exptl_absorpt_correction_T_min  0.842
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             980
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.822
_refine_diff_density_min         -0.575
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.937
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     576
_refine_ls_number_reflns         9683
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      0.936
_refine_ls_R_factor_all          0.0782
_refine_ls_R_factor_gt           0.0463
_refine_ls_shift/su_max          0.068
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0774P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1208
_refine_ls_wR_factor_ref         0.1298
_reflns_number_gt                6162
_reflns_number_total             9683
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-3090.cff
_cod_data_source_block           p-1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 
;
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C39 H56 Cu2 N6 O12.50'
_cod_database_code               8102786
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
Cu1 Cu 0.82452(4) 0.21776(2) 0.831501(19) 0.02695(11) Uani 1 1 d . . .
Cu2 Cu 0.64772(4) 0.25637(2) 0.684865(19) 0.02639(11) Uani 1 1 d . . .
C1 C 1.0372(4) -0.1397(2) 0.5907(2) 0.0445(8) Uani 1 1 d . . .
H1A H 1.0125 -0.1402 0.5378 0.067 Uiso 1 1 calc R . .
H1B H 0.9938 -0.2007 0.6062 0.067 Uiso 1 1 calc R . .
H1C H 1.1529 -0.1283 0.6051 0.067 Uiso 1 1 calc R . .
C2 C 0.9626(4) -0.06131(19) 0.62688(18) 0.0326(7) Uani 1 1 d . . .
C3 C 0.9809(4) -0.04510(19) 0.70303(18) 0.0332(7) Uani 1 1 d . . .
H3 H 1.0401 -0.0840 0.7319 0.040 Uiso 1 1 calc R . .
C4 C 0.9145(4) 0.02696(19) 0.73854(17) 0.0298(6) Uani 1 1 d . . .
C5 C 0.8278(3) 0.08718(19) 0.69563(16) 0.0270(6) Uani 1 1 d . . .
C6 C 0.8058(4) 0.07221(19) 0.61856(17) 0.0293(6) Uani 1 1 d . . .
C7 C 0.8741(4) -0.0021(2) 0.58579(17) 0.0319(7) Uani 1 1 d . . .
H7 H 0.8591 -0.0120 0.5343 0.038 Uiso 1 1 calc R . .
C8 C 0.7206(4) 0.1354(2) 0.56606(17) 0.0396(8) Uani 1 1 d . . .
H8A H 0.7993 0.1893 0.5575 0.047 Uiso 1 1 calc R . .
H8B H 0.6827 0.0984 0.5188 0.047 Uiso 1 1 calc R . .
C9 C 0.9291(4) 0.0339(2) 0.82128(18) 0.0395(8) Uani 1 1 d . . .
H9A H 0.8234 0.0123 0.8352 0.047 Uiso 1 1 calc R . .
H9B H 1.0023 -0.0092 0.8404 0.047 Uiso 1 1 calc R . .
C10 C 1.1540(4) 0.1679(3) 0.8427(2) 0.0514(9) Uani 1 1 d . . .
H10A H 1.1510 0.1763 0.7902 0.062 Uiso 1 1 calc R . .
H10B H 1.2233 0.1198 0.8550 0.062 Uiso 1 1 calc R . .
C11 C 1.2277(4) 0.2622(3) 0.8867(2) 0.0580(10) Uani 1 1 d . . .
H11A H 1.2249 0.2536 0.9388 0.070 Uiso 1 1 calc R . .
H11B H 1.3411 0.2754 0.8800 0.070 Uiso 1 1 calc R . .
C12 C 1.1504(4) 0.3496(3) 0.8683(2) 0.0542(10) Uani 1 1 d . . .
H12A H 1.0930 0.3381 0.8181 0.065 Uiso 1 1 calc R . .
H12B H 1.2365 0.4033 0.8688 0.065 Uiso 1 1 calc R . .
C13 C 1.0323(4) 0.3797(2) 0.9186(2) 0.0475(9) Uani 1 1 d . . .
H13A H 1.0910 0.3977 0.9681 0.057 Uiso 1 1 calc R . .
H13B H 0.9907 0.4362 0.9005 0.057 Uiso 1 1 calc R . .
C14 C 0.4460(4) 0.0969(2) 0.6005(2) 0.0538(10) Uani 1 1 d . . .
H14A H 0.4903 0.0423 0.6205 0.065 Uiso 1 1 calc R . .
H14B H 0.3848 0.0757 0.5520 0.065 Uiso 1 1 calc R . .
C15 C 0.3306(5) 0.1318(3) 0.6519(3) 0.0650(12) Uani 1 1 d . . .
H15A H 0.2463 0.0784 0.6555 0.078 Uiso 1 1 calc R . .
H15B H 0.3918 0.1483 0.7011 0.078 Uiso 1 1 calc R . .
C16 C 0.2496(5) 0.2168(3) 0.6291(3) 0.0602(11) Uani 1 1 d . . .
H16A H 0.1368 0.2043 0.6368 0.072 Uiso 1 1 calc R . .
H16B H 0.2507 0.2214 0.5764 0.072 Uiso 1 1 calc R . .
C17 C 0.3252(4) 0.3133(3) 0.6695(2) 0.0482(9) Uani 1 1 d . . .
H17A H 0.2573 0.3611 0.6546 0.058 Uiso 1 1 calc R . .
H17B H 0.3267 0.3088 0.7224 0.058 Uiso 1 1 calc R . .
C18 C 0.5562(4) 0.4441(2) 0.68927(18) 0.0385(8) Uani 1 1 d . . .
H18A H 0.4827 0.4871 0.6704 0.046 Uiso 1 1 calc R . .
H18B H 0.6606 0.4646 0.6737 0.046 Uiso 1 1 calc R . .
C19 C 0.5768(4) 0.4545(2) 0.77287(17) 0.0324(7) Uani 1 1 d . . .
C20 C 0.6497(4) 0.38985(19) 0.81804(17) 0.0298(6) Uani 1 1 d . . .
C21 C 0.6803(4) 0.4107(2) 0.89481(16) 0.0288(6) Uani 1 1 d . . .
C22 C 0.7526(4) 0.3447(2) 0.94732(17) 0.0356(7) Uani 1 1 d . . .
H22A H 0.7872 0.3797 0.9956 0.043 Uiso 1 1 calc R . .
H22B H 0.6689 0.2919 0.9530 0.043 Uiso 1 1 calc R . .
C23 C 0.6367(4) 0.4955(2) 0.92515(18) 0.0351(7) Uani 1 1 d . . .
H23 H 0.6578 0.5094 0.9763 0.042 Uiso 1 1 calc R . .
C24 C 0.5637(4) 0.5594(2) 0.88216(19) 0.0357(7) Uani 1 1 d . . .
C25 C 0.5333(4) 0.5365(2) 0.80676(18) 0.0369(7) Uani 1 1 d . . .
H25 H 0.4814 0.5776 0.7770 0.044 Uiso 1 1 calc R . .
C26 C 0.5230(5) 0.6517(2) 0.9163(2) 0.0557(10) Uani 1 1 d . . .
H26A H 0.5523 0.6552 0.9692 0.084 Uiso 1 1 calc R . .
H26B H 0.4085 0.6532 0.9044 0.084 Uiso 1 1 calc R . .
H26C H 0.5823 0.7055 0.8970 0.084 Uiso 1 1 calc R . .
C27 C 1.1219(6) 0.7657(3) 0.8727(2) 0.0611(11) Uani 1 1 d . . .
C28 C 1.1207(4) 0.6946(2) 0.8075(2) 0.0462(9) Uani 1 1 d . . .
C29 C 1.2046(4) 0.7188(2) 0.7500(2) 0.0531(10) Uani 1 1 d . . .
H29 H 1.2646 0.7798 0.7516 0.064 Uiso 1 1 calc R . .
C30 C 1.1068(5) 0.5635(3) 0.6907(3) 0.0582(11) Uani 1 1 d . . .
H30 H 1.1024 0.5185 0.6507 0.070 Uiso 1 1 calc R . .
C31 C 1.0248(4) 0.5385(2) 0.7438(2) 0.0399(8) Uani 1 1 d . . .
H31 H 0.9630 0.4779 0.7415 0.048 Uiso 1 1 calc RD . .
C32 C 1.0323(5) 0.6023(3) 0.8014(2) 0.0551(10) Uani 1 1 d . . .
H32 H 0.9753 0.5843 0.8398 0.066 Uiso 1 1 calc R . .
C33 C 0.6436(4) 0.6841(2) 0.5559(2) 0.0425(8) Uani 1 1 d . . .
C34 C 0.6449(4) 0.7351(2) 0.63038(18) 0.0339(7) Uani 1 1 d . . .
C35 C 0.5528(4) 0.8076(2) 0.6399(2) 0.0442(8) Uani 1 1 d . . .
H35 H 0.4904 0.8252 0.5983 0.053 Uiso 1 1 calc R . .
C36 C 0.6347(5) 0.8258(3) 0.7640(2) 0.0495(9) Uani 1 1 d . . .
H36 H 0.6311 0.8560 0.8103 0.059 Uiso 1 1 calc R . .
C37 C 0.7296(4) 0.7543(3) 0.7605(2) 0.0489(9) Uani 1 1 d . . .
H37 H 0.7879 0.7369 0.8033 0.059 Uiso 1 1 calc R . .
C38 C 0.7365(4) 0.7093(2) 0.6928(2) 0.0416(8) Uani 1 1 d . . .
H38 H 0.8021 0.6618 0.6887 0.050 Uiso 1 1 calc R . .
N5 N 1.2008(5) 0.6529(3) 0.6893(3) 0.0840(13) Uani 1 1 d . . .
N6 N 0.5484(4) 0.8544(2) 0.70605(19) 0.0492(8) Uani 1 1 d . . .
O1 O 0.7643(3) 0.15868(13) 0.73029(11) 0.0313(5) Uani 1 1 d . . .
O2 O 0.6925(3) 0.30930(14) 0.78697(11) 0.0354(5) Uani 1 1 d . . .
O3 O 1.0305(4) 0.7445(2) 0.91867(17) 0.0755(9) Uani 1 1 d . . .
O4 O 1.2162(4) 0.8457(2) 0.87450(19) 0.0797(9) Uani 1 1 d . . .
O5 O 0.5242(3) 0.69047(19) 0.50633(15) 0.0583(7) Uani 1 1 d . . .
O6 O 0.7528(3) 0.6355(2) 0.54791(16) 0.0655(8) Uani 1 1 d . . .
O7 O 1.1243(10) 0.1068(5) 1.0178(4) 0.091(2) Uiso 0.50 1 d P . .
O8 O 0.4908(13) 0.1120(7) 1.0202(6) 0.127(3) Uiso 0.50 1 d P . .
C39 C 0.9996(10) 0.0874(5) 1.0121(4) 0.0478(17) Uiso 0.50 1 d P . .
C40 C 0.5785(14) 0.0811(8) 1.0107(6) 0.083(3) Uiso 0.50 1 d P . .
O6W O 0.7275(13) 0.0195(7) 1.0008(6) 0.141(3) Uiso 0.50 1 d P . .
N1 N 0.9899(4) 0.1326(2) 0.85682(15) 0.0359(7) Uani 1 1 d . . .
H1N H 0.998(5) 0.128(3) 0.893(2) 0.054 Uiso 1 1 d . . .
N2 N 0.5812(3) 0.17310(18) 0.59262(15) 0.0354(6) Uani 1 1 d . . .
H2N H 0.550(5) 0.212(3) 0.558(2) 0.053 Uiso 1 1 d . . .
N3 N 0.4936(3) 0.34655(18) 0.65525(15) 0.0318(6) Uani 1 1 d . . .
H3N H 0.498(5) 0.351(2) 0.610(2) 0.048 Uiso 1 1 d . . .
N4 N 0.8936(3) 0.30437(18) 0.92300(15) 0.0320(6) Uani 1 1 d . . .
H4N H 0.926(5) 0.275(3) 0.951(2) 0.048 Uiso 1 1 d . . .
O1W O 0.6131(4) 0.1274(2) 0.87549(17) 0.0623(8) Uani 1 1 d D . .
H1WA H 0.553(5) 0.084(3) 0.847(2) 0.094 Uiso 1 1 d D . .
H1WB H 0.639(6) 0.129(4) 0.9215(7) 0.094 Uiso 1 1 d D . .
O2W O 0.8889(3) 0.34560(18) 0.66450(17) 0.0569(7) Uani 1 1 d D . .
H2WB H 0.898(6) 0.364(3) 0.6208(12) 0.085 Uiso 1 1 d D . .
H2WA H 0.864(5) 0.3429(13) 0.7077(10) 0.085 Uiso 1 1 d D . .
O3W O 0.3940(4) -0.0157(2) 0.79181(19) 0.0658(8) Uani 1 1 d D . .
H3WB H 0.416(7) -0.029(4) 0.7487(13) 0.099 Uiso 1 1 d D . .
H3WA H 0.340(6) -0.058(3) 0.814(3) 0.099 Uiso 1 1 d D . .
O4W O 0.9656(5) 0.3605(3) 0.5261(2) 0.0836(10) Uani 1 1 d D . .
H4WB H 0.903(6) 0.403(4) 0.5170(15) 0.125 Uiso 1 1 d D . .
H4WA H 1.049(5) 0.346(4) 0.510(3) 0.125 Uiso 1 1 d D . .
O5W O 0.7191(5) 0.4588(2) 0.4647(2) 0.0877(11) Uani 1 1 d D . .
H5WA H 0.717(8) 0.515(2) 0.484(3) 0.132 Uiso 1 1 d D . .
H5WB H 0.667(7) 0.408(3) 0.479(4) 0.132 Uiso 1 1 d 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'
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'
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
O1 Cu1 O2 79.11(8) . . ?
O1 Cu1 N4 167.23(10) . . ?
O2 Cu1 N4 91.47(9) . . ?
O1 Cu1 N1 93.15(10) . . ?
O2 Cu1 N1 165.97(11) . . ?
N4 Cu1 N1 94.22(11) . . ?
O1 Cu1 O1W 94.02(10) . . ?
O2 Cu1 O1W 95.17(11) . . ?
N4 Cu1 O1W 95.41(11) . . ?
N1 Cu1 O1W 97.05(13) . . ?
O1 Cu1 Cu2 40.02(5) . . ?
O2 Cu1 Cu2 39.25(6) . . ?
N4 Cu1 Cu2 129.49(7) . . ?
N1 Cu1 Cu2 131.21(8) . . ?
O1W Cu1 Cu2 98.78(9) . . ?
O2 Cu2 O1 79.53(8) . . ?
O2 Cu2 N2 165.41(10) . . ?
O1 Cu2 N2 91.07(9) . . ?
O2 Cu2 N3 93.67(9) . . ?
O1 Cu2 N3 166.58(10) . . ?
N2 Cu2 N3 93.16(11) . . ?
O2 Cu2 O2W 88.58(10) . . ?
O1 Cu2 O2W 91.40(10) . . ?
N2 Cu2 O2W 102.89(11) . . ?
N3 Cu2 O2W 100.04(11) . . ?
O2 Cu2 Cu1 39.91(5) . . ?
O1 Cu2 Cu1 39.79(6) . . ?
N2 Cu2 Cu1 130.52(8) . . ?
N3 Cu2 Cu1 133.17(8) . . ?
O2W Cu2 Cu1 87.17(8) . . ?
C3 C2 C7 117.0(3) . . ?
C3 C2 C1 121.1(3) . . ?
C7 C2 C1 121.9(3) . . ?
C2 C3 C4 122.8(3) . . ?
C3 C4 C5 119.1(3) . . ?
C3 C4 C9 118.9(3) . . ?
C5 C4 C9 121.9(3) . . ?
O1 C5 C6 121.2(2) . . ?
O1 C5 C4 119.3(3) . . ?
C6 C5 C4 119.5(2) . . ?
C5 C6 C7 118.9(3) . . ?
C5 C6 C8 124.4(2) . . ?
C7 C6 C8 116.6(3) . . ?
C2 C7 C6 122.7(3) . . ?
N2 C8 C6 114.8(3) . . ?
N1 C9 C4 113.8(2) . . ?
N1 C10 C11 113.3(3) . . ?
C12 C11 C10 117.3(3) . . ?
C11 C12 C13 117.1(3) . . ?
N4 C13 C12 114.0(3) . . ?
N2 C14 C15 112.2(3) . . ?
C16 C15 C14 116.5(4) . . ?
C15 C16 C17 115.8(4) . . ?
N3 C17 C16 113.8(3) . . ?
N3 C18 C19 115.1(3) . . ?
C25 C19 C20 118.7(3) . . ?
C25 C19 C18 117.7(3) . . ?
C20 C19 C18 123.4(2) . . ?
O2 C20 C21 120.3(2) . . ?
O2 C20 C19 120.2(3) . . ?
C21 C20 C19 119.5(2) . . ?
C20 C21 C23 118.8(3) . . ?
C20 C21 C22 123.2(2) . . ?
C23 C21 C22 118.0(3) . . ?
N4 C22 C21 114.1(2) . . ?
C24 C23 C21 122.7(3) . . ?
C25 C24 C23 117.2(3) . . ?
C25 C24 C26 121.3(3) . . ?
C23 C24 C26 121.5(3) . . ?
C24 C25 C19 122.9(3) . . ?
O3 C27 O4 125.0(4) . . ?
O3 C27 C28 118.7(4) . . ?
O4 C27 C28 116.2(4) . . ?
C29 C28 C32 116.6(4) . . ?
C29 C28 C27 121.2(3) . . ?
C32 C28 C27 122.1(4) . . ?
C28 C29 N5 120.8(3) . . ?
C31 C30 N5 124.8(4) . . ?
C30 C31 C32 117.8(3) . . ?
C31 C32 C28 123.9(4) . . ?
O6 C33 O5 125.0(3) . . ?
O6 C33 C34 118.3(3) . . ?
O5 C33 C34 116.7(3) . . ?
C35 C34 C38 117.6(3) . . ?
C35 C34 C33 121.8(3) . . ?
C38 C34 C33 120.6(3) . . ?
N6 C35 C34 123.7(3) . . ?
N6 C36 C37 124.4(3) . . ?
C38 C37 C36 118.6(3) . . ?
C37 C38 C34 119.3(3) . . ?
C30 N5 C29 116.1(4) . . ?
C36 N6 C35 116.4(3) . . ?
C5 O1 Cu1 128.94(18) . . ?
C5 O1 Cu2 128.01(17) . . ?
Cu1 O1 Cu2 100.19(8) . . ?
C20 O2 Cu2 129.22(18) . . ?
C20 O2 Cu1 129.89(18) . . ?
Cu2 O2 Cu1 100.84(8) . . ?
O8 C40 O6W 174.0(14) . . ?
C10 N1 C9 112.2(3) . . ?
C10 N1 Cu1 115.8(2) . . ?
C9 N1 Cu1 109.6(2) . . ?
C14 N2 C8 113.2(2) . . ?
C14 N2 Cu2 110.9(2) . . ?
C8 N2 Cu2 111.8(2) . . ?
C18 N3 C17 112.1(2) . . ?
C18 N3 Cu2 110.7(2) . . ?
C17 N3 Cu2 113.3(2) . . ?
C13 N4 C22 112.4(2) . . ?
C13 N4 Cu1 114.1(2) . . ?
C22 N4 Cu1 110.8(2) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O1 1.950(2) . ?
Cu1 O2 1.9591(19) . ?
Cu1 N4 1.976(3) . ?
Cu1 N1 1.986(3) . ?
Cu1 O1W 2.302(3) . ?
Cu1 Cu2 2.9992(5) . ?
Cu2 O2 1.932(2) . ?
Cu2 O1 1.9595(19) . ?
Cu2 N2 1.961(3) . ?
Cu2 N3 1.984(2) . ?
Cu2 O2W 2.318(3) . ?
C1 C2 1.505(4) . ?
C2 C3 1.379(4) . ?
C2 C7 1.382(4) . ?
C3 C4 1.392(4) . ?
C4 C5 1.401(4) . ?
C4 C9 1.495(4) . ?
C5 O1 1.365(3) . ?
C5 C6 1.393(4) . ?
C6 C7 1.403(4) . ?
C6 C8 1.523(4) . ?
C8 N2 1.478(4) . ?
C9 N1 1.489(4) . ?
C10 N1 1.461(5) . ?
C10 C11 1.517(5) . ?
C11 C12 1.506(5) . ?
C12 C13 1.524(5) . ?
C13 N4 1.477(4) . ?
C14 N2 1.478(4) . ?
C14 C15 1.544(5) . ?
C15 C16 1.512(5) . ?
C16 C17 1.519(5) . ?
C17 N3 1.489(4) . ?
C18 N3 1.468(4) . ?
C18 C19 1.508(4) . ?
C19 C25 1.395(4) . ?
C19 C20 1.412(4) . ?
C20 O2 1.353(3) . ?
C20 C21 1.396(4) . ?
C21 C23 1.402(4) . ?
C21 C22 1.505(4) . ?
C22 N4 1.491(4) . ?
C23 C24 1.383(4) . ?
C24 C25 1.375(4) . ?
C24 C26 1.510(4) . ?
C27 O3 1.234(5) . ?
C27 O4 1.281(5) . ?
C27 C28 1.505(6) . ?
C28 C29 1.377(5) . ?
C28 C32 1.395(5) . ?
C29 N5 1.395(5) . ?
C30 C31 1.302(5) . ?
C30 N5 1.394(5) . ?
C31 C32 1.330(5) . ?
C33 O6 1.236(4) . ?
C33 O5 1.273(4) . ?
C33 C34 1.498(5) . ?
C34 C35 1.381(4) . ?
C34 C38 1.384(5) . ?
C35 N6 1.348(4) . ?
C36 N6 1.316(5) . ?
C36 C37 1.373(5) . ?
C37 C38 1.366(5) . ?
O7 C39 1.034(9) . ?
O8 C40 0.937(11) . ?
C40 O6W 1.643(14) . ?
