#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/70/1517046.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_1517046
loop_
_publ_author_name
'In Hong Hwang'
'Young Dan Jo'
'Hyun Kim'
'Kyeong Beom Kim'
'Kwang-Deog Jung'
'Cheal Kim'
'Youngmee Kim'
'Sung-Jin Kim'
_publ_section_title
;
 Catalytic transesterification reactions of one-dimensional coordination
 polymers containing paddle-wheel-type units connected by various bridging
 ligands
;
_journal_name_full
;
Inorganica Chimica Acta
;
_journal_page_first              39
_journal_page_last               45
_journal_volume                  402
_journal_year                    2013
_chemical_formula_sum            'C44 H38 Cu2 N2 O9'
_chemical_formula_weight         865.84
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 104.032(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.4155(16)
_cell_length_b                   20.113(3)
_cell_length_c                   19.323(3)
_cell_measurement_reflns_used    3824
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      24.54
_cell_measurement_theta_min      2.26
_cell_volume                     3927.1(10)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      170(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and 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  0.0618
_diffrn_reflns_av_sigmaI/netI    0.0836
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            19821
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         1.48
_exptl_absorpt_coefficient_mu    1.143
_exptl_absorpt_correction_T_max  0.944
_exptl_absorpt_correction_T_min  0.896
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS: Bruker, 1997)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1784
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.492
_refine_diff_density_min         -0.832
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.900
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     511
_refine_ls_number_reflns         7470
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.900
_refine_ls_R_factor_all          0.0726
_refine_ls_R_factor_gt           0.0420
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0752P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1141
_refine_ls_wR_factor_ref         0.1298
_reflns_number_gt                4682
_reflns_number_total             7470
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2013-402-39-45-1.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               1517046
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.42893(4) 0.28255(2) 0.90600(2) 0.02346(13) Uani 1 1 d .
Cu2 Cu 0.48705(4) 0.19223(2) 0.82022(2) 0.02549(14) Uani 1 1 d .
O11 O 0.5472(2) 0.22647(11) 0.97919(13) 0.0301(6) Uani 1 1 d .
O12 O 0.5509(2) 0.13919(11) 0.90705(13) 0.0285(6) Uani 1 1 d .
C11 C 0.5728(3) 0.16655(18) 0.9678(2) 0.0277(8) Uani 1 1 d .
C12 C 0.6336(4) 0.12400(18) 1.0310(2) 0.0316(9) Uani 1 1 d .
C13 C 0.6505(5) 0.0568(2) 1.0236(2) 0.0512(12) Uani 1 1 d .
H13 H 0.6261 0.0372 0.9775 0.061 Uiso 1 1 calc R
C14 C 0.7023(6) 0.0173(2) 1.0819(3) 0.0666(16) Uani 1 1 d .
H14 H 0.7129 -0.0291 1.0762 0.080 Uiso 1 1 calc R
C15 C 0.7384(5) 0.0457(3) 1.1482(3) 0.0610(14) Uani 1 1 d .
H15 H 0.7746 0.0187 1.1885 0.073 Uiso 1 1 calc R
C16 C 0.7230(5) 0.1126(2) 1.1569(3) 0.0521(12) Uani 1 1 d .
H16 H 0.7480 0.1319 1.2031 0.063 Uiso 1 1 calc R
C17 C 0.6706(4) 0.1520(2) 1.0979(2) 0.0423(11) Uani 1 1 d .
H17 H 0.6602 0.1984 1.1037 0.051 Uiso 1 1 calc R
O21 O 0.2846(2) 0.21937(12) 0.90572(14) 0.0307(6) Uani 1 1 d .
O22 O 0.3063(3) 0.15818(12) 0.81268(14) 0.0330(6) Uani 1 1 d .
C21 C 0.2446(4) 0.17606(17) 0.8582(2) 0.0282(9) Uani 1 1 d .
C22 C 0.1142(4) 0.14516(17) 0.8570(2) 0.0321(9) Uani 1 1 d .
C23 C 0.0500(4) 0.1068(2) 0.7996(3) 0.0471(12) Uani 1 1 d .
H23 H 0.0912 0.0979 0.7618 0.057 Uiso 1 1 calc R
C24 C -0.0763(5) 0.0810(2) 0.7975(3) 0.0621(15) Uani 1 1 d .
H24 H -0.1219 0.0557 0.7576 0.075 Uiso 1 1 calc R
C25 C -0.1340(5) 0.0925(2) 0.8539(3) 0.0589(15) Uani 1 1 d .
H25 H -0.2191 0.0748 0.8526 0.071 Uiso 1 1 calc R
C26 C -0.0697(5) 0.1291(2) 0.9109(3) 0.0541(13) Uani 1 1 d .
H26 H -0.1093 0.1362 0.9497 0.065 Uiso 1 1 calc R
C27 C 0.0539(4) 0.1562(2) 0.9125(2) 0.0412(10) Uani 1 1 d .
H27 H 0.0976 0.1824 0.9522 0.049 Uiso 1 1 calc R
O31 O 0.3210(2) 0.32327(11) 0.81668(12) 0.0263(6) Uani 1 1 d .
O32 O 0.4152(3) 0.25998(12) 0.74662(13) 0.0295(6) Uani 1 1 d .
C31 C 0.3451(4) 0.30864(17) 0.7570(2) 0.0260(8) Uani 1 1 d .
C32 C 0.2861(4) 0.35094(16) 0.6944(2) 0.0270(8) Uani 1 1 d .
C33 C 0.1717(4) 0.38746(18) 0.6914(2) 0.0352(9) Uani 1 1 d .
H33 H 0.1314 0.3866 0.7305 0.042 Uiso 1 1 calc R
C34 C 0.1166(4) 0.4247(2) 0.6321(2) 0.0410(10) Uani 1 1 d .
H34 H 0.0367 0.4484 0.6298 0.049 Uiso 1 1 calc R
C35 C 0.1763(5) 0.4281(2) 0.5760(2) 0.0462(11) Uani 1 1 d .
H35 H 0.1383 0.4543 0.5353 0.055 Uiso 1 1 calc R
C36 C 0.2924(5) 0.3931(2) 0.5794(2) 0.0474(12) Uani 1 1 d .
H36 H 0.3353 0.3961 0.5413 0.057 Uiso 1 1 calc R
C37 C 0.3455(4) 0.35383(19) 0.6378(2) 0.0362(10) Uani 1 1 d .
H37 H 0.4234 0.3287 0.6392 0.043 Uiso 1 1 calc R
O41 O 0.5818(2) 0.33258(12) 0.88938(13) 0.0275(6) Uani 1 1 d .
O42 O 0.6545(2) 0.24342(12) 0.84016(14) 0.0312(6) Uani 1 1 d .
C41 C 0.6642(4) 0.30270(17) 0.86285(19) 0.0248(8) Uani 1 1 d .
C42 C 0.7848(4) 0.34052(17) 0.85646(19) 0.0270(8) Uani 1 1 d .
C43 C 0.7927(4) 0.40900(19) 0.8655(2) 0.0371(10) Uani 1 1 d .
H43 H 0.7195 0.4328 0.8744 0.045 Uiso 1 1 calc R
C44 C 0.9057(4) 0.4426(2) 0.8619(2) 0.0444(11) Uani 1 1 d .
H44 H 0.9093 0.4896 0.8669 0.053 Uiso 1 1 calc R
C45 C 1.0138(4) 0.4084(2) 0.8509(2) 0.0439(11) Uani 1 1 d .
H45 H 1.0927 0.4317 0.8500 0.053 Uiso 1 1 calc R
C46 C 1.0074(4) 0.3400(2) 0.8410(2) 0.0440(11) Uani 1 1 d .
H46 H 1.0816 0.3164 0.8333 0.053 Uiso 1 1 calc R
C47 C 0.8928(4) 0.3068(2) 0.8426(2) 0.0351(9) Uani 1 1 d .
H47 H 0.8871 0.2603 0.8342 0.042 Uiso 1 1 calc R
N51 N 0.5477(3) 0.12631(14) 0.74746(16) 0.0277(7) Uani 1 1 d .
N52 N 0.3657(3) 0.34213(13) 0.98672(16) 0.0251(7) Uani 1 1 d .
C51 C 0.5326(4) 0.06035(18) 0.7455(2) 0.0307(9) Uani 1 1 d .
H51 H 0.4970 0.0402 0.7812 0.037 Uiso 1 1 calc R
C52 C 0.5651(4) 0.01995(18) 0.6953(2) 0.0293(9) Uani 1 1 d .
H52 H 0.5526 -0.0268 0.6968 0.035 Uiso 1 1 calc R
C53 C 0.6169(4) 0.04816(17) 0.64172(19) 0.0261(8) Uani 1 1 d .
C54 C 0.6350(4) 0.11639(18) 0.6440(2) 0.0338(9) Uani 1 1 d .
H54 H 0.6714 0.1378 0.6093 0.041 Uiso 1 1 calc R
C55 C 0.6000(4) 0.15316(18) 0.6968(2) 0.0310(9) Uani 1 1 d .
H55 H 0.6135 0.1999 0.6974 0.037 Uiso 1 1 calc R
C56 C 0.6493(4) 0.00995(17) 0.5837(2) 0.0314(9) Uani 1 1 d .
H56 H 0.6892 0.0335 0.5517 0.038 Uiso 1 1 calc R
C57 C 0.6284(4) -0.05383(17) 0.57181(19) 0.0270(8) Uani 1 1 d .
H57 H 0.5891 -0.0773 0.6040 0.032 Uiso 1 1 calc R
C58 C 0.3402(3) 0.40763(16) 0.98647(18) 0.0231(8) Uani 1 1 d .
C59 C 0.2920(3) 0.43595(13) 1.04056(15) 0.0326(9) Uani 1 1 d .
H59 H 0.2746 0.4824 1.0397 0.039 Uiso 1 1 calc R
C510 C 0.2689(3) 0.39800(13) 1.09524(15) 0.0354(10) Uani 1 1 d R
H510 H 0.2355 0.4178 1.1319 0.042 Uiso 1 1 d R
C511 C 0.2961(4) 0.33104(19) 1.0962(2) 0.0321(9) Uani 1 1 d .
H511 H 0.2832 0.3034 1.1338 0.039 Uiso 1 1 calc R
C512 C 0.3427(4) 0.30518(18) 1.0405(2) 0.0304(9) Uani 1 1 d .
H512 H 0.3594 0.2588 1.0403 0.036 Uiso 1 1 calc R
O1 O 0.9726(4) 0.35639(17) 0.12164(18) 0.0666(10) Uani 1 1 d .
C1 C 0.9243(5) 0.3505(2) 0.0470(3) 0.0569(13) Uani 1 1 d .
H1A H 0.9928 0.3646 0.0224 0.068 Uiso 1 1 calc R
H1B H 0.8452 0.3789 0.0303 0.068 Uiso 1 1 calc R
C2 C 0.8898(6) 0.2800(3) 0.0313(3) 0.0688(15) Uani 1 1 d .
H2A H 0.9102 0.2662 -0.0141 0.083 Uiso 1 1 calc R
H2B H 0.7947 0.2720 0.0280 0.083 Uiso 1 1 calc R
C3 C 0.9749(5) 0.2430(2) 0.0935(3) 0.0543(12) Uani 1 1 d .
H3A H 0.9323 0.2011 0.1030 0.065 Uiso 1 1 calc R
H3B H 1.0632 0.2330 0.0855 0.065 Uiso 1 1 calc R
C4 C 0.9840(6) 0.2918(3) 0.1528(3) 0.0642(14) Uani 1 1 d .
H4A H 0.9118 0.2841 0.1771 0.077 Uiso 1 1 calc R
H4B H 1.0698 0.2871 0.1882 0.077 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'
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
O21 Cu1 O41 167.02(10) . .
O21 Cu1 O11 88.68(11) . .
O41 Cu1 O11 91.14(10) . .
O21 Cu1 O31 89.59(11) . .
O41 Cu1 O31 87.56(10) . .
O11 Cu1 O31 166.44(10) . .
O21 Cu1 N52 89.65(11) . .
O41 Cu1 N52 103.32(10) . .
O11 Cu1 N52 92.59(11) . .
O31 Cu1 N52 100.84(10) . .
O21 Cu1 Cu2 81.05(7) . .
O41 Cu1 Cu2 86.07(7) . .
O11 Cu1 Cu2 81.86(7) . .
O31 Cu1 Cu2 84.58(7) . .
N52 Cu1 Cu2 169.24(7) . .
O12 Cu2 O22 89.67(11) . .
O12 Cu2 O42 90.93(11) . .
O22 Cu2 O42 166.65(10) . .
O12 Cu2 O32 168.01(10) . .
O22 Cu2 O32 89.89(11) . .
O42 Cu2 O32 86.77(11) . .
O12 Cu2 N51 97.59(11) . .
O22 Cu2 N51 99.49(11) . .
O42 Cu2 N51 93.65(11) . .
O32 Cu2 N51 94.30(11) . .
O12 Cu2 Cu1 85.34(7) . .
O22 Cu2 Cu1 85.71(7) . .
O42 Cu2 Cu1 81.05(7) . .
O32 Cu2 Cu1 82.68(7) . .
N51 Cu2 Cu1 174.01(8) . .
C11 O11 Cu1 122.5(2) . .
C11 O12 Cu2 120.2(2) . .
O11 C11 O12 125.3(3) . .
O11 C11 C12 117.8(3) . .
O12 C11 C12 116.9(3) . .
C13 C12 C17 119.0(4) . .
C13 C12 C11 121.1(4) . .
C17 C12 C11 119.9(3) . .
C12 C13 C14 121.1(4) . .
C12 C13 H13 119.5 . .
C14 C13 H13 119.5 . .
C15 C14 C13 119.3(4) . .
C15 C14 H14 120.3 . .
C13 C14 H14 120.3 . .
C14 C15 C16 120.7(4) . .
C14 C15 H15 119.6 . .
C16 C15 H15 119.6 . .
C15 C16 C17 119.6(4) . .
C15 C16 H16 120.2 . .
C17 C16 H16 120.2 . .
C12 C17 C16 120.2(4) . .
C12 C17 H17 119.9 . .
C16 C17 H17 119.9 . .
C21 O21 Cu1 124.4(2) . .
C21 O22 Cu2 119.2(2) . .
O21 C21 O22 124.8(3) . .
O21 C21 C22 116.1(3) . .
O22 C21 C22 119.2(3) . .
C23 C22 C27 119.2(4) . .
C23 C22 C21 120.5(4) . .
C27 C22 C21 120.2(4) . .
C22 C23 C24 119.8(5) . .
C22 C23 H23 120.1 . .
C24 C23 H23 120.1 . .
C25 C24 C23 119.8(5) . .
C25 C24 H24 120.1 . .
C23 C24 H24 120.1 . .
C26 C25 C24 120.4(5) . .
C26 C25 H25 119.8 . .
C24 C25 H25 119.8 . .
C25 C26 C27 120.1(5) . .
C25 C26 H26 119.9 . .
C27 C26 H26 119.9 . .
C22 C27 C26 120.7(4) . .
C22 C27 H27 119.7 . .
C26 C27 H27 119.7 . .
C31 O31 Cu1 119.7(2) . .
C31 O32 Cu2 123.4(2) . .
O32 C31 O31 124.8(3) . .
O32 C31 C32 117.0(3) . .
O31 C31 C32 118.2(3) . .
C37 C32 C33 119.3(4) . .
C37 C32 C31 119.5(3) . .
C33 C32 C31 121.2(3) . .
C34 C33 C32 120.3(4) . .
C34 C33 H33 119.9 . .
C32 C33 H33 119.9 . .
C33 C34 C35 120.5(4) . .
C33 C34 H34 119.8 . .
C35 C34 H34 119.8 . .
C34 C35 C36 119.6(4) . .
C34 C35 H35 120.2 . .
C36 C35 H35 120.2 . .
C37 C36 C35 120.1(4) . .
C37 C36 H36 120.0 . .
C35 C36 H36 120.0 . .
C36 C37 C32 120.3(4) . .
C36 C37 H37 119.9 . .
C32 C37 H37 119.9 . .
C41 O41 Cu1 118.8(2) . .
C41 O42 Cu2 123.4(2) . .
O41 C41 O42 125.9(3) . .
O41 C41 C42 117.4(3) . .
O42 C41 C42 116.6(3) . .
C43 C42 C47 118.7(3) . .
C43 C42 C41 121.2(3) . .
C47 C42 C41 120.0(3) . .
C44 C43 C42 120.5(4) . .
C44 C43 H43 119.8 . .
C42 C43 H43 119.8 . .
C43 C44 C45 120.3(4) . .
C43 C44 H44 119.8 . .
C45 C44 H44 119.8 . .
C44 C45 C46 120.0(4) . .
C44 C45 H45 120.0 . .
C46 C45 H45 120.0 . .
C47 C46 C45 119.5(4) . .
C47 C46 H46 120.3 . .
C45 C46 H46 120.3 . .
C46 C47 C42 120.9(4) . .
C46 C47 H47 119.6 . .
C42 C47 H47 119.6 . .
C51 N51 C55 116.4(3) . .
C51 N51 Cu2 125.7(2) . .
C55 N51 Cu2 117.8(2) . .
C58 N52 C512 118.2(3) . .
C58 N52 Cu1 128.8(2) . .
C512 N52 Cu1 112.9(2) . .
N51 C51 C52 124.2(3) . .
N51 C51 H51 117.9 . .
C52 C51 H51 117.9 . .
C51 C52 C53 119.3(3) . .
C51 C52 H52 120.3 . .
C53 C52 H52 120.3 . .
C54 C53 C52 116.9(3) . .
C54 C53 C56 119.3(3) . .
C52 C53 C56 123.8(3) . .
C55 C54 C53 119.8(3) . .
C55 C54 H54 120.1 . .
C53 C54 H54 120.1 . .
N51 C55 C54 123.4(3) . .
N51 C55 H55 118.3 . .
C54 C55 H55 118.3 . .
C57 C56 C53 126.0(3) . .
C57 C56 H56 117.0 . .
C53 C56 H56 117.0 . .
C56 C57 C58 126.3(3) . 2_646
C56 C57 H57 116.9 . .
C58 C57 H57 116.9 2_646 .
N52 C58 C59 120.5(3) . .
N52 C58 C57 116.1(3) . 2_656
C59 C58 C57 123.4(3) . 2_656
C510 C59 C58 121.00(18) . .
C510 C59 H59 119.5 . .
C58 C59 H59 119.5 . .
C59 C510 C511 118.80(19) . .
C59 C510 H510 120.4 . .
C511 C510 H510 120.8 . .
C510 C511 C512 117.9(3) . .
C510 C511 H511 121.1 . .
C512 C511 H511 121.1 . .
N52 C512 C511 123.7(3) . .
N52 C512 H512 118.2 . .
C511 C512 H512 118.2 . .
C1 O1 C4 109.1(4) . .
O1 C1 C2 107.4(4) . .
O1 C1 H1A 110.2 . .
C2 C1 H1A 110.2 . .
O1 C1 H1B 110.2 . .
C2 C1 H1B 110.2 . .
H1A C1 H1B 108.5 . .
C1 C2 C3 104.1(4) . .
C1 C2 H2A 110.9 . .
C3 C2 H2A 110.9 . .
C1 C2 H2B 110.9 . .
C3 C2 H2B 110.9 . .
H2A C2 H2B 109.0 . .
C4 C3 C2 101.8(4) . .
C4 C3 H3A 111.4 . .
C2 C3 H3A 111.4 . .
C4 C3 H3B 111.4 . .
C2 C3 H3B 111.4 . .
H3A C3 H3B 109.3 . .
O1 C4 C3 107.0(4) . .
O1 C4 H4A 110.3 . .
C3 C4 H4A 110.3 . .
O1 C4 H4B 110.3 . .
C3 C4 H4B 110.3 . .
H4A C4 H4B 108.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O21 1.968(2) .
Cu1 O41 1.974(2) .
Cu1 O11 1.986(3) .
Cu1 O31 1.993(2) .
Cu1 N52 2.191(3) .
Cu1 Cu2 2.6269(6) .
Cu2 O12 1.963(2) .
Cu2 O22 1.975(3) .
Cu2 O42 1.981(3) .
Cu2 O32 1.981(2) .
Cu2 N51 2.136(3) .
O11 C11 1.265(4) .
O12 C11 1.266(4) .
C11 C12 1.500(5) .
C12 C13 1.376(6) .
C12 C17 1.378(6) .
C13 C14 1.376(6) .
C13 H13 0.9500 .
C14 C15 1.368(7) .
C14 H14 0.9500 .
C15 C16 1.371(7) .
C15 H15 0.9500 .
C16 C17 1.387(6) .
C16 H16 0.9500 .
C17 H17 0.9500 .
O21 C21 1.261(4) .
O22 C21 1.262(4) .
C21 C22 1.488(5) .
C22 C23 1.382(6) .
C22 C27 1.387(6) .
C23 C24 1.406(6) .
C23 H23 0.9500 .
C24 C25 1.385(7) .
C24 H24 0.9500 .
C25 C26 1.359(7) .
C25 H25 0.9500 .
C26 C27 1.391(6) .
C26 H26 0.9500 .
C27 H27 0.9500 .
O31 C31 1.272(4) .
O32 C31 1.266(4) .
C31 C32 1.485(5) .
C32 C37 1.381(5) .
C32 C33 1.389(5) .
C33 C34 1.373(5) .
C33 H33 0.9500 .
C34 C35 1.376(6) .
C34 H34 0.9500 .
C35 C36 1.387(6) .
C35 H35 0.9500 .
C36 C37 1.379(5) .
C36 H36 0.9500 .
C37 H37 0.9500 .
O41 C41 1.255(4) .
O42 C41 1.266(4) .
C41 C42 1.499(5) .
C42 C43 1.388(5) .
C42 C47 1.393(5) .
C43 C44 1.373(5) .
C43 H43 0.9500 .
C44 C45 1.379(6) .
C44 H44 0.9500 .
C45 C46 1.388(6) .
C45 H45 0.9500 .
C46 C47 1.375(5) .
C46 H46 0.9500 .
C47 H47 0.9500 .
N51 C51 1.336(5) .
N51 C55 1.343(5) .
N52 C58 1.344(4) .
N52 C512 1.346(4) .
C51 C52 1.370(5) .
C51 H51 0.9500 .
C52 C53 1.398(5) .
C52 H52 0.9500 .
C53 C54 1.384(5) .
C53 C56 1.465(5) .
C54 C55 1.379(5) .
C54 H54 0.9500 .
C55 H55 0.9500 .
C56 C57 1.312(5) .
C56 H56 0.9500 .
C57 C58 1.468(5) 2_646
C57 H57 0.9500 .
C58 C59 1.387(4) .
C58 C57 1.468(5) 2_656
C59 C510 1.3708 .
C59 H59 0.9500 .
C510 C511 1.375(5) .
C510 H510 0.9500 .
C511 C512 1.385(5) .
C511 H511 0.9500 .
C512 H512 0.9500 .
O1 C1 1.413(5) .
O1 C4 1.425(6) .
C1 C2 1.476(7) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C2 C3 1.506(7) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 C4 1.493(7) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
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
_geom_torsion_site_symmetry_4
O21 Cu1 Cu2 O12 -74.65(11) . .
O41 Cu1 Cu2 O12 107.00(11) . .
O11 Cu1 Cu2 O12 15.29(10) . .
O31 Cu1 Cu2 O12 -165.08(10) . .
N52 Cu1 Cu2 O12 -44.2(5) . .
O21 Cu1 Cu2 O22 15.37(11) . .
O41 Cu1 Cu2 O22 -162.98(10) . .
O11 Cu1 Cu2 O22 105.30(11) . .
O31 Cu1 Cu2 O22 -75.07(10) . .
N52 Cu1 Cu2 O22 45.8(5) . .
O21 Cu1 Cu2 O42 -166.33(11) . .
O41 Cu1 Cu2 O42 15.33(10) . .
O11 Cu1 Cu2 O42 -76.39(11) . .
O31 Cu1 Cu2 O42 103.24(10) . .
N52 Cu1 Cu2 O42 -135.9(5) . .
O21 Cu1 Cu2 O32 105.81(11) . .
O41 Cu1 Cu2 O32 -72.54(11) . .
O11 Cu1 Cu2 O32 -164.25(10) . .
O31 Cu1 Cu2 O32 15.38(10) . .
N52 Cu1 Cu2 O32 136.3(5) . .
O21 Cu1 Cu2 N51 165.7(8) . .
O41 Cu1 Cu2 N51 -12.7(8) . .
O11 Cu1 Cu2 N51 -104.4(8) . .
O31 Cu1 Cu2 N51 75.3(8) . .
N52 Cu1 Cu2 N51 -163.8(9) . .
O21 Cu1 O11 C11 60.9(3) . .
O41 Cu1 O11 C11 -106.1(3) . .
O31 Cu1 O11 C11 -21.9(6) . .
N52 Cu1 O11 C11 150.5(3) . .
Cu2 Cu1 O11 C11 -20.3(3) . .
O22 Cu2 O12 C11 -101.7(3) . .
O42 Cu2 O12 C11 64.9(3) . .
O32 Cu2 O12 C11 -13.8(7) . .
N51 Cu2 O12 C11 158.7(3) . .
Cu1 Cu2 O12 C11 -16.0(2) . .
Cu1 O11 C11 O12 15.1(5) . .
Cu1 O11 C11 C12 -164.7(2) . .
Cu2 O12 C11 O11 5.8(5) . .
Cu2 O12 C11 C12 -174.3(2) . .
O11 C11 C12 C13 172.7(4) . .
O12 C11 C12 C13 -7.2(5) . .
O11 C11 C12 C17 -5.7(5) . .
O12 C11 C12 C17 174.4(3) . .
C17 C12 C13 C14 0.6(7) . .
C11 C12 C13 C14 -177.8(4) . .
C12 C13 C14 C15 -0.5(8) . .
C13 C14 C15 C16 0.3(8) . .
C14 C15 C16 C17 -0.2(8) . .
C13 C12 C17 C16 -0.5(6) . .
C11 C12 C17 C16 177.9(4) . .
C15 C16 C17 C12 0.3(7) . .
O41 Cu1 O21 C21 -13.1(6) . .
O11 Cu1 O21 C21 -102.4(3) . .
O31 Cu1 O21 C21 64.1(3) . .
N52 Cu1 O21 C21 165.0(3) . .
Cu2 Cu1 O21 C21 -20.5(3) . .
O12 Cu2 O22 C21 68.9(3) . .
O42 Cu2 O22 C21 -23.7(6) . .
O32 Cu2 O22 C21 -99.1(3) . .
N51 Cu2 O22 C21 166.6(3) . .
Cu1 Cu2 O22 C21 -16.4(3) . .
Cu1 O21 C21 O22 14.8(5) . .
Cu1 O21 C21 C22 -164.8(2) . .
Cu2 O22 C21 O21 6.6(5) . .
Cu2 O22 C21 C22 -173.8(2) . .
O21 C21 C22 C23 167.8(3) . .
O22 C21 C22 C23 -11.8(5) . .
O21 C21 C22 C27 -10.4(5) . .
O22 C21 C22 C27 170.1(3) . .
C27 C22 C23 C24 1.6(6) . .
C21 C22 C23 C24 -176.6(4) . .
C22 C23 C24 C25 -1.8(7) . .
C23 C24 C25 C26 0.5(7) . .
C24 C25 C26 C27 1.0(7) . .
C23 C22 C27 C26 -0.1(6) . .
C21 C22 C27 C26 178.1(4) . .
C25 C26 C27 C22 -1.2(6) . .
O21 Cu1 O31 C31 -101.3(3) . .
O41 Cu1 O31 C31 66.0(3) . .
O11 Cu1 O31 C31 -18.7(6) . .
N52 Cu1 O31 C31 169.1(2) . .
Cu2 Cu1 O31 C31 -20.3(2) . .
O12 Cu2 O32 C31 -18.6(7) . .
O22 Cu2 O32 C31 69.3(3) . .
O42 Cu2 O32 C31 -97.7(3) . .
N51 Cu2 O32 C31 168.8(3) . .
Cu1 Cu2 O32 C31 -16.4(3) . .
Cu2 O32 C31 O31 5.9(5) . .
Cu2 O32 C31 C32 -173.4(2) . .
Cu1 O31 C31 O32 14.9(5) . .
Cu1 O31 C31 C32 -165.8(2) . .
O32 C31 C32 C37 -25.0(5) . .
O31 C31 C32 C37 155.7(4) . .
O32 C31 C32 C33 154.7(3) . .
O31 C31 C32 C33 -24.7(5) . .
C37 C32 C33 C34 1.6(6) . .
C31 C32 C33 C34 -178.1(3) . .
C32 C33 C34 C35 -2.1(6) . .
C33 C34 C35 C36 0.6(7) . .
C34 C35 C36 C37 1.6(7) . .
C35 C36 C37 C32 -2.1(7) . .
C33 C32 C37 C36 0.6(6) . .
C31 C32 C37 C36 -179.7(4) . .
O21 Cu1 O41 C41 -23.2(6) . .
O11 Cu1 O41 C41 65.9(3) . .
O31 Cu1 O41 C41 -100.6(3) . .
N52 Cu1 O41 C41 158.8(3) . .
Cu2 Cu1 O41 C41 -15.9(3) . .
O12 Cu2 O42 C41 -105.6(3) . .
O22 Cu2 O42 C41 -13.1(6) . .
O32 Cu2 O42 C41 62.6(3) . .
N51 Cu2 O42 C41 156.7(3) . .
Cu1 Cu2 O42 C41 -20.5(3) . .
Cu1 O41 C41 O42 5.7(5) . .
Cu1 O41 C41 C42 -175.1(2) . .
Cu2 O42 C41 O41 15.4(5) . .
Cu2 O42 C41 C42 -163.8(2) . .
O41 C41 C42 C43 -12.9(5) . .
O42 C41 C42 C43 166.4(4) . .
O41 C41 C42 C47 165.8(3) . .
O42 C41 C42 C47 -14.9(5) . .
C47 C42 C43 C44 -0.8(6) . .
C41 C42 C43 C44 177.8(4) . .
C42 C43 C44 C45 -1.6(7) . .
C43 C44 C45 C46 2.2(7) . .
C44 C45 C46 C47 -0.2(7) . .
C45 C46 C47 C42 -2.3(6) . .
C43 C42 C47 C46 2.8(6) . .
C41 C42 C47 C46 -175.9(4) . .
O12 Cu2 N51 C51 44.0(3) . .
O22 Cu2 N51 C51 -47.0(3) . .
O42 Cu2 N51 C51 135.4(3) . .
O32 Cu2 N51 C51 -137.6(3) . .
Cu1 Cu2 N51 C51 163.1(6) . .
O12 Cu2 N51 C55 -139.5(3) . .
O22 Cu2 N51 C55 129.6(3) . .
O42 Cu2 N51 C55 -48.0(3) . .
O32 Cu2 N51 C55 39.0(3) . .
Cu1 Cu2 N51 C55 -20.4(10) . .
O21 Cu1 N52 C58 -128.6(3) . .
O41 Cu1 N52 C58 50.9(3) . .
O11 Cu1 N52 C58 142.7(3) . .
O31 Cu1 N52 C58 -39.1(3) . .
Cu2 Cu1 N52 C58 -158.7(3) . .
O21 Cu1 N52 C512 46.8(3) . .
O41 Cu1 N52 C512 -133.7(3) . .
O11 Cu1 N52 C512 -41.9(3) . .
O31 Cu1 N52 C512 136.3(3) . .
Cu2 Cu1 N52 C512 16.7(6) . .
C55 N51 C51 C52 -0.9(6) . .
Cu2 N51 C51 C52 175.7(3) . .
N51 C51 C52 C53 -0.4(6) . .
C51 C52 C53 C54 1.4(6) . .
C51 C52 C53 C56 -177.1(4) . .
C52 C53 C54 C55 -1.1(6) . .
C56 C53 C54 C55 177.5(4) . .
C51 N51 C55 C54 1.2(6) . .
Cu2 N51 C55 C54 -175.7(3) . .
C53 C54 C55 N51 -0.2(6) . .
C54 C53 C56 C57 -174.7(4) . .
C52 C53 C56 C57 3.8(7) . .
C53 C56 C57 C58 179.6(4) . 2_646
C512 N52 C58 C59 0.3(5) . .
Cu1 N52 C58 C59 175.5(2) . .
C512 N52 C58 C57 177.8(3) . 2_656
Cu1 N52 C58 C57 -7.0(5) . 2_656
N52 C58 C59 C510 -0.2(4) . .
C57 C58 C59 C510 -177.5(2) 2_656 .
C58 C59 C510 C511 0.8(3) . .
C59 C510 C511 C512 -1.4(4) . .
C58 N52 C512 C511 -1.0(6) . .
Cu1 N52 C512 C511 -176.9(3) . .
C510 C511 C512 N52 1.6(6) . .
C4 O1 C1 C2 6.5(6) . .
O1 C1 C2 C3 -24.6(6) . .
C1 C2 C3 C4 32.0(6) . .
C1 O1 C4 C3 14.7(6) . .
C2 C3 C4 O1 -28.9(6) . .
