#------------------------------------------------------------------------------
#$Date: 2016-02-21 02:03:34 +0200 (Sun, 21 Feb 2016) $
#$Revision: 176798 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/68/2236840.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2236840
loop_
_publ_author_name
'Li, Ya-Feng'
'Qin, Xiao-Lin'
'Xu, Yue'
'Yuan, Yong-Peng'
'Gao, Wen-Yuan'
_publ_section_title
;
 Poly[[μ-aqua-diaquabis(μ-furan-2,5-dicarboxylato-κ²O²:O⁵)bis(1,10-phenanthroline-κ²N,N')dicopper(II)]
 N,N-dimethylformamide monosolvate]
;
_journal_coeditor_code           CV5353
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1484
_journal_page_last               m1485
_journal_paper_doi               10.1107/S1600536812046041
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac
'[Cu2 (C6 H2 O5)2 (C12 H8 N2)2 (H2 O)3], C3 H7 N O'
_chemical_formula_moiety         'C36 H26 Cu2 N4 O13, C3 H7 N O'
_chemical_formula_sum            'C39 H33 Cu2 N5 O14'
_chemical_formula_weight         922.78
_chemical_name_systematic
;
Poly[[μ-aqua-diaquabis(μ-furan-2,5-dicarboxylato-
κ²O²:O⁵)bis(1,10-phenanthroline-
κ²N,N')dicopper(II)] N,N-dimethylformamide
monosolvate]
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.41(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.620(3)
_cell_length_b                   11.600(2)
_cell_length_c                   20.168(4)
_cell_measurement_reflns_used    2000
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      1.23
_cell_volume                     3884.8(12)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2000)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_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  0.0465
_diffrn_reflns_av_sigmaI/netI    0.0416
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            36308
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         1.23
_exptl_absorpt_coefficient_mu    1.172
_exptl_absorpt_correction_T_max  0.8256
_exptl_absorpt_correction_T_min  0.6845
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1888
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.649
_refine_diff_density_min         -0.351
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     561
_refine_ls_number_reflns         8855
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0604
_refine_ls_R_factor_gt           0.0413
_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)+(0.0551P)²+1.1821P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1010
_refine_ls_wR_factor_ref         0.1100
_reflns_number_gt                6642
_reflns_number_total             8855
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            cv5353.cif
_cod_data_source_block           I
_cod_original_cell_volume        3884.6(13)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2236840
_cod_database_fobs_code          2236840
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_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_symmetry_multiplicity
Cu Cu1 0.262045(16) 0.46824(3) 0.095417(14) 0.03123(9) Uani d D 1 1
Cu Cu2 0.778317(16) 0.54556(3) 0.415298(14) 0.03424(10) Uani d D 1 1
O O1 0.34174(10) 0.45626(16) 0.16869(9) 0.0380(4) Uani d . 1 1
O O2 0.40602(11) 0.62411(17) 0.15533(10) 0.0467(5) Uani d . 1 1
O O3 0.51971(10) 0.55941(14) 0.25061(8) 0.0325(4) Uani d . 1 1
O O4 0.68947(10) 0.49579(18) 0.35584(9) 0.0412(4) Uani d . 1 1
O O5 0.64533(13) 0.66569(18) 0.31577(12) 0.0610(6) Uani d . 1 1
C C1 0.39872(14) 0.5275(2) 0.17983(11) 0.0313(5) Uani d . 1 1
C C2 0.46290(13) 0.4827(2) 0.22686(11) 0.0298(5) Uani d . 1 1
C C3 0.47776(14) 0.3759(2) 0.25122(12) 0.0350(5) Uani d . 1 1
H H3 0.4478 0.3095 0.2425 0.042 Uiso calc R 1 1
C C4 0.54854(14) 0.3858(2) 0.29291(12) 0.0348(5) Uani d . 1 1
H H4 0.5740 0.3267 0.3169 0.042 Uiso calc R 1 1
C C5 0.57159(14) 0.4961(2) 0.29108(11) 0.0305(5) Uani d . 1 1
C C6 0.64101(15) 0.5605(2) 0.32343(12) 0.0345(5) Uani d . 1 1
O O6 0.17981(10) 0.52844(16) 0.15262(9) 0.0369(4) Uani d . 1 1
O O7 0.10622(13) 0.36742(18) 0.15767(12) 0.0588(6) Uani d . 1 1
O O8 0.00890(10) 0.46740(14) 0.24548(8) 0.0315(4) Uani d . 1 1
O O9 -0.14260(11) 0.57111(16) 0.34843(10) 0.0405(4) Uani d . 1 1
O O10 -0.11593(13) 0.39158(18) 0.31678(12) 0.0612(6) Uani d . 1 1
C C7 0.12146(14) 0.4682(2) 0.17212(12) 0.0323(5) Uani d . 1 1
C C8 0.06639(13) 0.5318(2) 0.21566(12) 0.0300(5) Uani d . 1 1
C C9 0.05879(15) 0.6436(2) 0.23144(13) 0.0376(6) Uani d . 1 1
H H9 0.0908 0.7041 0.2176 0.045 Uiso calc R 1 1
C C10 -0.00770(15) 0.6518(2) 0.27353(13) 0.0377(6) Uani d . 1 1
H H10 -0.0277 0.7185 0.2924 0.045 Uiso calc R 1 1
C C11 -0.03577(13) 0.5440(2) 0.28061(11) 0.0297(5) Uani d . 1 1
C C12 -0.10354(14) 0.4955(2) 0.31801(12) 0.0323(5) Uani d . 1 1
N N1 0.19302(12) 0.4938(2) 0.01174(11) 0.0373(5) Uani d . 1 1
N N2 0.34234(12) 0.4163(2) 0.02842(11) 0.0367(5) Uani d . 1 1
C C13 0.11996(16) 0.5389(3) 0.00524(16) 0.0502(7) Uani d . 1 1
H H13 0.0945 0.5630 0.0430 0.060 Uiso calc R 1 1
C C14 0.07967(19) 0.5515(3) -0.05710(18) 0.0649(10) Uani d . 1 1
H H14 0.0285 0.5841 -0.0602 0.078 Uiso calc R 1 1
C C15 0.1155(2) 0.5162(4) -0.11220(18) 0.0689(10) Uani d . 1 1
H H15 0.0887 0.5234 -0.1534 0.083 Uiso calc R 1 1
C C16 0.1937(2) 0.4683(3) -0.10785(15) 0.0551(8) Uani d . 1 1
C C17 0.2383(3) 0.4298(4) -0.16290(16) 0.0724(11) Uani d . 1 1
H H17 0.2149 0.4340 -0.2055 0.087 Uiso calc R 1 1
C C18 0.3126(3) 0.3879(3) -0.15429(16) 0.0687(10) Uani d . 1 1
H H18 0.3399 0.3637 -0.1911 0.082 Uiso calc R 1 1
C C19 0.35201(19) 0.3792(3) -0.08942(15) 0.0514(7) Uani d . 1 1
C C20 0.4306(2) 0.3379(3) -0.07688(19) 0.0665(10) Uani d . 1 1
H H20 0.4610 0.3124 -0.1116 0.080 Uiso calc R 1 1
C C21 0.4615(2) 0.3356(3) -0.0137(2) 0.0688(10) Uani d . 1 1
H H21 0.5132 0.3073 -0.0050 0.083 Uiso calc R 1 1
C C22 0.41626(16) 0.3754(3) 0.03824(16) 0.0526(8) Uani d . 1 1
H H22 0.4388 0.3732 0.0812 0.063 Uiso calc R 1 1
C C23 0.31052(16) 0.4169(2) -0.03446(13) 0.0385(6) Uani d . 1 1
C C24 0.23022(17) 0.4602(2) -0.04374(13) 0.0396(6) Uani d . 1 1
N N3 0.70653(14) 0.5346(2) 0.49399(11) 0.0441(6) Uani d . 1 1
N N4 0.85693(13) 0.6052(2) 0.48709(12) 0.0446(5) Uani d . 1 1
C C25 0.63292(18) 0.4888(4) 0.49529(17) 0.0615(9) Uani d . 1 1
H H25 0.6080 0.4631 0.4559 0.074 Uiso calc R 1 1
C C26 0.5921(2) 0.4784(4) 0.5545(2) 0.0810(13) Uani d . 1 1
H H26 0.5412 0.4451 0.5542 0.097 Uiso calc R 1 1
C C27 0.6266(3) 0.5165(4) 0.6111(2) 0.0846(14) Uani d . 1 1
H H27 0.5987 0.5114 0.6500 0.101 Uiso calc R 1 1
C C28 0.7044(3) 0.5642(3) 0.61325(16) 0.0701(11) Uani d . 1 1
C C29 0.7473(3) 0.6017(4) 0.67048(18) 0.0837(14) Uani d . 1 1
H H29 0.7229 0.5989 0.7111 0.100 Uiso calc R 1 1
C C30 0.8223(3) 0.6412(3) 0.66776(16) 0.0811(14) Uani d . 1 1
H H30 0.8484 0.6674 0.7066 0.097 Uiso calc R 1 1
C C31 0.8645(3) 0.6449(3) 0.60622(18) 0.0682(10) Uani d . 1 1
C C32 0.9437(3) 0.6788(4) 0.5992(2) 0.0887(14) Uani d . 1 1
H H32 0.9738 0.7038 0.6364 0.106 Uiso calc R 1 1
C C33 0.9790(3) 0.6765(4) 0.5388(3) 0.0861(14) Uani d . 1 1
H H33 1.0323 0.6991 0.5351 0.103 Uiso calc R 1 1
C C34 0.9324(2) 0.6387(3) 0.48203(19) 0.0639(9) Uani d . 1 1
H H34 0.9554 0.6375 0.4408 0.077 Uiso calc R 1 1
C C35 0.8235(2) 0.6091(3) 0.54787(13) 0.0497(7) Uani d . 1 1
C C36 0.74293(19) 0.5699(3) 0.55125(13) 0.0478(7) Uani d . 1 1
O O1W 0.23887(10) 0.26884(16) 0.10600(9) 0.0363(4) Uani d D 1 1
H H1A 0.2766(12) 0.245(2) 0.1317(12) 0.044 Uiso d D 1 1
H H1B 0.1959(11) 0.275(3) 0.1272(12) 0.044 Uiso d D 1 1
O O2W 0.81807(12) 0.34807(19) 0.43587(11) 0.0526(5) Uani d D 1 1
H H2A 0.8410(17) 0.3280(17) 0.3991(11) 0.063 Uiso d D 1 1
H H2B 0.7755(13) 0.3099(16) 0.4451(15) 0.063 Uiso d D 1 1
O O3W 0.30778(18) 0.6991(3) 0.05478(13) 0.0923(10) Uani d D 1 1
H H3A 0.346(2) 0.725(2) 0.0796(14) 0.111 Uiso d D 1 1
H H3B 0.324(2) 0.696(2) 0.0140(10) 0.111 Uiso d D 1 1
O O41 0.6377(2) 0.3137(3) 0.07231(14) 0.1025(10) Uani d . 1 1
C C41 0.6527(3) 0.2954(4) 0.1319(2) 0.0811(12) Uani d . 1 1
H H41 0.6138 0.3170 0.1614 0.097 Uiso calc R 1 1
N N41 0.71914(18) 0.2478(3) 0.15731(15) 0.0652(8) Uani d . 1 1
C C42 0.7841(3) 0.2158(4) 0.1167(2) 0.0884(13) Uani d . 1 1
H H42A 0.7954 0.1352 0.1224 0.106 Uiso calc R 1 1
H H42B 0.8311 0.2599 0.1295 0.106 Uiso calc R 1 1
H H42C 0.7693 0.2309 0.0710 0.106 Uiso calc R 1 1
C C43 0.7313(3) 0.2344(5) 0.2284(2) 0.1029(17) Uani d . 1 1
H H43A 0.7728 0.2862 0.2444 0.123 Uiso calc R 1 1
H H43B 0.7471 0.1565 0.2384 0.123 Uiso calc R 1 1
H H43C 0.6821 0.2517 0.2497 0.123 Uiso calc R 1 1
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
O1 Cu1 O6 . . 92.74(8)
O1 Cu1 N1 . . 170.97(8)
O6 Cu1 N1 . . 93.10(8)
O1 Cu1 N2 . . 92.22(8)
O6 Cu1 N2 . . 174.04(9)
N1 Cu1 N2 . . 81.59(9)
O1 Cu1 O1W . . 88.27(7)
O6 Cu1 O1W . . 100.15(7)
N1 Cu1 O1W . . 97.48(8)
N2 Cu1 O1W . . 83.30(8)
O1 Cu1 O3W . . 95.85(8)
O6 Cu1 O3W . . 92.00(7)
N1 Cu1 O3W . . 77.06(8)
N2 Cu1 O3W . . 84.21(8)
O1W Cu1 O3W . . 166.98(7)
O9 Cu2 O4 1_655 . 97.76(8)
O9 Cu2 O4 1_655 1 97.76(8)
O4 Cu2 O4 . 1 0.00(13)
O9 Cu2 N3 1_655 . 171.30(9)
O4 Cu2 N3 . . 90.43(9)
O4 Cu2 N3 1 . 90.43(9)
O9 Cu2 N4 1_655 . 90.52(9)
O4 Cu2 N4 . . 170.84(9)
O4 Cu2 N4 1 . 170.84(9)
N3 Cu2 N4 . . 81.11(10)
O9 Cu2 O2W 1_655 . 94.34(7)
O4 Cu2 O2W . . 91.11(8)
O4 Cu2 O2W 1 . 91.11(8)
N3 Cu2 O2W . . 88.39(9)
N4 Cu2 O2W . . 92.15(9)
O9 Cu2 O1W 1_655 2_655 79.01(7)
O4 Cu2 O1W . 2_655 96.69(7)
O4 Cu2 O1W 1 2_655 96.69(7)
N3 Cu2 O1W . 2_655 97.21(8)
N4 Cu2 O1W . 2_655 81.01(8)
O2W Cu2 O1W . 2_655 170.34(6)
C1 O1 Cu1 . . 124.47(16)
C2 O3 C5 . . 105.45(18)
C6 O4 Cu2 . . 126.33(18)
O2 C1 O1 1 . 127.3(2)
O2 C1 O1 . . 127.3(2)
O2 C1 C2 1 . 119.5(2)
O2 C1 C2 . . 119.5(2)
O1 C1 C2 . . 113.2(2)
C3 C2 O3 . . 110.8(2)
C3 C2 C1 . . 131.7(2)
O3 C2 C1 . . 117.4(2)
C2 C3 C4 . . 106.0(2)
C2 C3 H3 . . 127.0
C4 C3 H3 . . 127.0
C5 C4 C3 . . 107.0(2)
C5 C4 H4 . . 126.5
C3 C4 H4 . . 126.5
C4 C5 O3 . . 110.8(2)
C4 C5 C6 . . 132.9(2)
O3 C5 C6 . . 116.3(2)
O5 C6 O4 . 1 127.9(2)
O5 C6 O4 . . 127.9(2)
O5 C6 C5 . . 119.1(2)
O4 C6 C5 1 . 113.0(2)
O4 C6 C5 . . 113.0(2)
C7 O6 Cu1 . . 123.21(16)
C8 O8 C11 . . 106.02(18)
C12 O9 Cu2 . 1_455 127.33(17)
O7 C7 O6 1 . 127.0(2)
O7 C7 O6 . . 127.0(2)
O7 C7 C8 1 . 119.0(2)
O7 C7 C8 . . 119.0(2)
O6 C7 C8 . . 113.9(2)
C9 C8 O8 . . 110.3(2)
C9 C8 C7 . . 133.2(2)
O8 C8 C7 . . 116.5(2)
C8 C9 C10 . . 106.8(2)
C8 C9 H9 . . 126.6
C10 C9 H9 . . 126.6
C11 C10 C9 . . 106.4(2)
C11 C10 H10 . . 126.8
C9 C10 H10 . . 126.8
C10 C11 O8 . . 110.5(2)
C10 C11 C12 . . 132.6(2)
O8 C11 C12 . . 117.0(2)
O10 C12 O9 . . 127.1(2)
O10 C12 C11 . . 119.4(2)
O9 C12 C11 . . 113.5(2)
C13 N1 C24 . . 118.6(2)
C13 N1 Cu1 . . 128.8(2)
C24 N1 Cu1 . . 112.57(17)
C22 N2 C23 . . 117.8(2)
C22 N2 Cu1 . . 129.7(2)
C23 N2 Cu1 . . 112.34(17)
N1 C13 C14 . . 122.0(3)
N1 C13 H13 . . 119.0
C14 C13 H13 . . 119.0
C15 C14 C13 . . 119.7(3)
C15 C14 H14 . . 120.2
C13 C14 H14 . . 120.2
C14 C15 C16 . . 120.4(3)
C14 C15 H15 . . 119.8
C16 C15 H15 . . 119.8
C24 C16 C15 . . 116.3(3)
C24 C16 C17 . . 118.3(3)
C15 C16 C17 . . 125.4(3)
C18 C17 C16 . . 121.3(3)
C18 C17 H17 . . 119.3
C16 C17 H17 . . 119.3
C17 C18 C19 . . 121.8(3)
C17 C18 H18 . . 119.1
C19 C18 H18 . . 119.1
C23 C19 C20 . . 116.7(3)
C23 C19 C18 . . 118.5(3)
C20 C19 C18 . . 124.8(3)
C21 C20 C19 . . 119.3(3)
C21 C20 H20 . . 120.3
C19 C20 H20 . . 120.3
C20 C21 C22 . . 120.3(3)
C20 C21 H21 . . 119.8
C22 C21 H21 . . 119.8
N2 C22 C21 . . 122.2(3)
N2 C22 H22 . . 118.9
C21 C22 H22 . . 118.9
N2 C23 C19 . . 123.7(3)
N2 C23 C24 . . 116.7(2)
C19 C23 C24 . . 119.6(3)
N1 C24 C16 . . 123.0(3)
N1 C24 C23 . . 116.6(2)
C16 C24 C23 . . 120.5(3)
C25 N3 C36 . . 118.9(3)
C25 N3 Cu2 . . 127.6(2)
C36 N3 Cu2 . . 113.2(2)
C34 N4 C35 . . 118.8(3)
C34 N4 Cu2 . . 129.0(2)
C35 N4 Cu2 . . 112.15(19)
N3 C25 C26 . . 121.8(4)
N3 C25 H25 . . 119.1
C26 C25 H25 . . 119.1
C27 C26 C25 . . 119.7(4)
C27 C26 H26 . . 120.2
C25 C26 H26 . . 120.2
C26 C27 C28 . . 121.3(3)
C26 C27 H27 . . 119.4
C28 C27 H27 . . 119.4
C29 C28 C27 . . 125.7(4)
C29 C28 C36 . . 118.4(4)
C27 C28 C36 . . 115.9(3)
C30 C29 C28 . . 121.2(4)
C30 C29 H29 . . 119.4
C28 C29 H29 . . 119.4
C29 C30 C31 . . 122.2(3)
C29 C30 H30 . . 118.9
C31 C30 H30 . . 118.9
C32 C31 C35 . . 115.4(4)
C32 C31 C30 . . 126.2(4)
C35 C31 C30 . . 118.3(4)
C33 C32 C31 . . 121.8(4)
C33 C32 H32 . . 119.1
C31 C32 H32 . . 119.1
C32 C33 C34 . . 118.7(4)
C32 C33 H33 . . 120.6
C34 C33 H33 . . 120.6
N4 C34 C33 . . 120.9(4)
N4 C34 H34 . . 119.5
C33 C34 H34 . . 119.5
N4 C35 C31 . . 124.2(3)
N4 C35 C36 . . 116.9(2)
C31 C35 C36 . . 118.9(3)
N3 C36 C35 . . 116.6(2)
N3 C36 C28 . . 122.3(3)
C35 C36 C28 . . 121.0(3)
Cu1 O1W H1A . . 105(2)
Cu1 O1W H1B . . 96(2)
H1A O1W H1B . . 110(2)
Cu2 O2W H2A . . 103.3(14)
Cu2 O2W H2B . . 107.6(14)
H2A O2W H2B . . 116(2)
Cu1 O3W H3A . . 111.3(17)
Cu1 O3W H3B . . 108.4(16)
H3A O3W H3B . . 108(2)
O41 C41 N41 . . 125.6(4)
O41 C41 H41 . . 117.2
N41 C41 H41 . . 117.2
C41 N41 C42 . . 121.7(4)
C41 N41 C43 . . 120.6(3)
C42 N41 C43 . . 117.5(4)
N41 C42 H42A . . 109.5
N41 C42 H42B . . 109.5
H42A C42 H42B . . 109.5
N41 C42 H42C . . 109.5
H42A C42 H42C . . 109.5
H42B C42 H42C . . 109.5
N41 C43 H43A . . 109.5
N41 C43 H43B . . 109.5
H43A C43 H43B . . 109.5
N41 C43 H43C . . 109.5
H43A C43 H43C . . 109.5
H43B C43 H43C . . 109.5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Cu1 O1 . 1.9475(18)
Cu1 O6 . 1.9542(17)
Cu1 N1 . 2.022(2)
Cu1 N2 . 2.030(2)
Cu1 O1W . 2.3560(19)
Cu1 O3W . 2.911(4)
Cu2 O9 1_655 1.9449(18)
Cu2 O4 . 1.9501(18)
Cu2 N3 . 2.029(2)
Cu2 N4 . 2.031(2)
Cu2 O2W . 2.415(2)
Cu2 O1W 2_655 2.639(2)
O1 C1 . 1.270(3)
O2 C1 . 1.232(3)
O3 C2 . 1.369(3)
O3 C5 . 1.375(3)
O4 C6 . 1.263(3)
O5 C6 . 1.233(3)
C1 O2 1 1.232(3)
C1 C2 . 1.491(3)
C2 C3 . 1.352(3)
C3 C4 . 1.422(3)
C3 H3 . 0.9300
C4 C5 . 1.337(4)
C4 H4 . 0.9300
C5 C6 . 1.501(3)
C6 O4 1 1.263(3)
O6 C7 . 1.271(3)
O7 C7 . 1.228(3)
O8 C8 . 1.371(3)
O8 C11 . 1.373(3)
O9 C12 . 1.265(3)
O10 C12 . 1.223(3)
C7 O7 1 1.228(3)
C7 C8 . 1.490(3)
C8 C9 . 1.343(4)
C9 C10 . 1.425(3)
C9 H9 . 0.9300
C10 C11 . 1.345(4)
C10 H10 . 0.9300
C11 C12 . 1.491(3)
N1 C13 . 1.324(3)
N1 C24 . 1.358(3)
N2 C22 . 1.324(3)
N2 C23 . 1.353(3)
C13 C14 . 1.407(4)
C13 H13 . 0.9300
C14 C15 . 1.347(5)
C14 H14 . 0.9300
C15 C16 . 1.413(5)
C15 H15 . 0.9300
C16 C24 . 1.408(4)
C16 C17 . 1.432(5)
C17 C18 . 1.332(6)
C17 H17 . 0.9300
C18 C19 . 1.442(5)
C18 H18 . 0.9300
C19 C23 . 1.400(4)
C19 C20 . 1.404(5)
C20 C21 . 1.353(5)
C20 H20 . 0.9300
C21 C22 . 1.394(4)
C21 H21 . 0.9300
C22 H22 . 0.9300
C23 C24 . 1.431(4)
N3 C25 . 1.335(4)
N3 C36 . 1.345(4)
N4 C34 . 1.321(4)
N4 C35 . 1.368(4)
C25 C26 . 1.403(4)
C25 H25 . 0.9300
C26 C27 . 1.332(6)
C26 H26 . 0.9300
C27 C28 . 1.405(6)
C27 H27 . 0.9300
C28 C29 . 1.400(6)
C28 C36 . 1.430(4)
C29 C30 . 1.332(6)
C29 H29 . 0.9300
C30 C31 . 1.453(6)
C30 H30 . 0.9300
C31 C32 . 1.386(6)
C31 C35 . 1.398(4)
C32 C33 . 1.374(6)
C32 H32 . 0.9300
C33 C34 . 1.424(5)
C33 H33 . 0.9300
C34 H34 . 0.9300
C35 C36 . 1.419(5)
O1W H1A . 0.843(16)
O1W H1B . 0.851(16)
O2W H2A . 0.880(16)
O2W H2B . 0.862(16)
O3W H3A . 0.846(17)
O3W H3B . 0.878(18)
O41 C41 . 1.236(5)
C41 N41 . 1.319(5)
C41 H41 . 0.9300
N41 C42 . 1.431(5)
N41 C43 . 1.449(5)
C42 H42A . 0.9600
C42 H42B . 0.9600
C42 H42C . 0.9600
C43 H43A . 0.9600
C43 H43B . 0.9600
C43 H43C . 0.9600
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O1W H1A O5 2_645 0.843(16) 1.880(17) 2.715(3) 170(3)
O1W H1B O7 1 0.851(16) 1.955(19) 2.729(3) 151(3)
O2W H2A O10 1_655 0.880(16) 1.98(2) 2.729(3) 142.6(18)
O2W H2B O3W 2_645 0.862(16) 1.889(18) 2.726(3) 163(3)
O3W H3A O2 1 0.846(17) 2.14(3) 2.694(3) 123(2)
O3W H3B O41 3_665 0.878(18) 1.880(18) 2.758(4) 178(4)
C3 H3 O5 2_645 0.93 2.53 3.424(3) 161.1
C4 H4 O2 2_645 0.93 2.44 3.287(3) 152.3
C9 H9 O10 2 0.93 2.33 3.193(3) 155.1
C10 H10 O7 2 0.93 2.41 3.324(3) 167.5
C15 H15 O8 3_565 0.93 2.42 3.327(4) 166.4
C18 H18 O5 3_665 0.93 2.56 3.416(4) 153.5
C20 H20 O2 3_665 0.93 2.52 3.230(4) 133.1
C21 H21 O41 1 0.93 2.54 3.349(5) 146.0
C33 H33 O2W 3_766 0.93 2.59 3.402(5) 146.2
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_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
O6 Cu1 O1 C1 . . -101.97(19)
N2 Cu1 O1 C1 . . 74.7(2)
O1W Cu1 O1 C1 . . 157.95(19)
O3W Cu1 O1 C1 . . -9.7(2)
O9 Cu2 O4 O4 1_655 1 0.00(13)
N3 Cu2 O4 O4 . 1 0.00(12)
O2W Cu2 O4 O4 . 1 0.00(12)
O1W Cu2 O4 O4 2_655 1 0.00(13)
O9 Cu2 O4 C6 1_655 . -83.2(2)
O4 Cu2 O4 C6 1 . 0(17)
N3 Cu2 O4 C6 . . 93.9(2)
O2W Cu2 O4 C6 . . -177.7(2)
O1W Cu2 O4 C6 2_655 . -3.4(2)
O2 O2 C1 O1 1 . 0.0(2)
O2 O2 C1 C2 1 . 0.0(3)
Cu1 O1 C1 O2 . 1 13.8(4)
Cu1 O1 C1 O2 . . 13.8(4)
Cu1 O1 C1 C2 . . -164.53(15)
C5 O3 C2 C3 . . 0.2(3)
C5 O3 C2 C1 . . -178.82(19)
O2 C1 C2 C3 1 . -166.5(3)
O2 C1 C2 C3 . . -166.5(3)
O1 C1 C2 C3 . . 11.9(4)
O2 C1 C2 O3 1 . 12.3(3)
O2 C1 C2 O3 . . 12.3(3)
O1 C1 C2 O3 . . -169.3(2)
O3 C2 C3 C4 . . -0.1(3)
C1 C2 C3 C4 . . 178.7(2)
C2 C3 C4 C5 . . 0.0(3)
C3 C4 C5 O3 . . 0.2(3)
C3 C4 C5 C6 . . -179.4(3)
C2 O3 C5 C4 . . -0.2(3)
C2 O3 C5 C6 . . 179.4(2)
O4 O4 C6 O5 1 . 0.0(2)
Cu2 O4 C6 O5 . . 10.0(4)
Cu2 O4 C6 O4 . 1 0E1(10)
O4 O4 C6 C5 1 . 0.00(13)
Cu2 O4 C6 C5 . . -170.59(15)
C4 C5 C6 O5 . . -176.0(3)
O3 C5 C6 O5 . . 4.5(4)
C4 C5 C6 O4 . 1 4.5(4)
O3 C5 C6 O4 . 1 -175.0(2)
C4 C5 C6 O4 . . 4.5(4)
O3 C5 C6 O4 . . -175.0(2)
O1 Cu1 O6 C7 . . -104.07(19)
N1 Cu1 O6 C7 . . 82.8(2)
O1W Cu1 O6 C7 . . -15.3(2)
O3W Cu1 O6 C7 . . 159.97(19)
O7 O7 C7 O6 1 . 0.0(3)
O7 O7 C7 C8 1 . 0.0(2)
Cu1 O6 C7 O7 . 1 -2.0(4)
Cu1 O6 C7 O7 . . -2.0(4)
Cu1 O6 C7 C8 . . 179.69(15)
C11 O8 C8 C9 . . 0.3(3)
C11 O8 C8 C7 . . -177.9(2)
O7 C7 C8 C9 1 . -167.6(3)
O7 C7 C8 C9 . . -167.6(3)
O6 C7 C8 C9 . . 10.9(4)
O7 C7 C8 O8 1 . 10.1(4)
O7 C7 C8 O8 . . 10.1(4)
O6 C7 C8 O8 . . -171.4(2)
O8 C8 C9 C10 . . -0.3(3)
C7 C8 C9 C10 . . 177.5(3)
C8 C9 C10 C11 . . 0.2(3)
C9 C10 C11 O8 . . 0.0(3)
C9 C10 C11 C12 . . -180.0(3)
C8 O8 C11 C10 . . -0.2(3)
C8 O8 C11 C12 . . 179.8(2)
Cu2 O9 C12 O10 1_455 . 12.0(4)
Cu2 O9 C12 C11 1_455 . -167.91(16)
C10 C11 C12 O10 . . -179.1(3)
O8 C11 C12 O10 . . 0.9(4)
C10 C11 C12 O9 . . 0.8(4)
O8 C11 C12 O9 . . -179.1(2)
O6 Cu1 N1 C13 . . 1.5(3)
N2 Cu1 N1 C13 . . -175.8(3)
O1W Cu1 N1 C13 . . 102.2(3)
O3W Cu1 N1 C13 . . -89.8(3)
O6 Cu1 N1 C24 . . -179.65(18)
N2 Cu1 N1 C24 . . 3.06(18)
O1W Cu1 N1 C24 . . -78.98(18)
O3W Cu1 N1 C24 . . 89.01(18)
O1 Cu1 N2 C22 . . 8.2(3)
N1 Cu1 N2 C22 . . -178.4(3)
O1W Cu1 N2 C22 . . -79.8(3)
O3W Cu1 N2 C22 . . 103.9(3)
O1 Cu1 N2 C23 . . -177.29(18)
N1 Cu1 N2 C23 . . -3.90(18)
O1W Cu1 N2 C23 . . 94.72(18)
O3W Cu1 N2 C23 . . -81.63(18)
C24 N1 C13 C14 . . 0.9(4)
Cu1 N1 C13 C14 . . 179.6(2)
N1 C13 C14 C15 . . 0.5(5)
C13 C14 C15 C16 . . -1.0(6)
C14 C15 C16 C24 . . 0.1(5)
C14 C15 C16 C17 . . -178.8(4)
C24 C16 C17 C18 . . -0.4(6)
C15 C16 C17 C18 . . 178.5(4)
C16 C17 C18 C19 . . 0.0(6)
C17 C18 C19 C23 . . -0.5(5)
C17 C18 C19 C20 . . -178.9(4)
C23 C19 C20 C21 . . 0.5(5)
C18 C19 C20 C21 . . 178.9(4)
C19 C20 C21 C22 . . -0.9(6)
C23 N2 C22 C21 . . 1.0(5)
Cu1 N2 C22 C21 . . 175.2(3)
C20 C21 C22 N2 . . 0.2(6)
C22 N2 C23 C19 . . -1.4(4)
Cu1 N2 C23 C19 . . -176.6(2)
C22 N2 C23 C24 . . 179.3(3)
Cu1 N2 C23 C24 . . 4.1(3)
C20 C19 C23 N2 . . 0.7(4)
C18 C19 C23 N2 . . -177.8(3)
C20 C19 C23 C24 . . 179.9(3)
C18 C19 C23 C24 . . 1.4(4)
C13 N1 C24 C16 . . -1.8(4)
Cu1 N1 C24 C16 . . 179.2(2)
C13 N1 C24 C23 . . 177.2(3)
Cu1 N1 C24 C23 . . -1.8(3)
C15 C16 C24 N1 . . 1.3(4)
C17 C16 C24 N1 . . -179.7(3)
C15 C16 C24 C23 . . -177.6(3)
C17 C16 C24 C23 . . 1.4(4)
N2 C23 C24 N1 . . -1.6(4)
C19 C23 C24 N1 . . 179.1(3)
N2 C23 C24 C16 . . 177.4(3)
C19 C23 C24 C16 . . -1.9(4)
O4 Cu2 N3 C25 . . 9.8(3)
O4 Cu2 N3 C25 1 . 9.8(3)
N4 Cu2 N3 C25 . . -173.8(3)
O2W Cu2 N3 C25 . . -81.3(3)
O1W Cu2 N3 C25 2_655 . 106.6(3)
O4 Cu2 N3 C36 . . -176.3(2)
O4 Cu2 N3 C36 1 . -176.3(2)
N4 Cu2 N3 C36 . . 0.2(2)
O2W Cu2 N3 C36 . . 92.6(2)
O1W Cu2 N3 C36 2_655 . -79.5(2)
O9 Cu2 N4 C34 1_655 . -3.3(3)
N3 Cu2 N4 C34 . . 179.1(3)
O2W Cu2 N4 C34 . . 91.1(3)
O1W Cu2 N4 C34 2_655 . -82.1(3)
O9 Cu2 N4 C35 1_655 . 176.79(19)
N3 Cu2 N4 C35 . . -0.81(19)
O2W Cu2 N4 C35 . . -88.8(2)
O1W Cu2 N4 C35 2_655 . 98.01(19)
C36 N3 C25 C26 . . 1.1(5)
Cu2 N3 C25 C26 . . 174.8(3)
N3 C25 C26 C27 . . 1.0(6)
C25 C26 C27 C28 . . -1.8(7)
C26 C27 C28 C29 . . -176.9(4)
C26 C27 C28 C36 . . 0.5(6)
C27 C28 C29 C30 . . 177.0(4)
C36 C28 C29 C30 . . -0.3(6)
C28 C29 C30 C31 . . -1.8(7)
C29 C30 C31 C32 . . -176.4(4)
C29 C30 C31 C35 . . 2.2(6)
C35 C31 C32 C33 . . -0.3(6)
C30 C31 C32 C33 . . 178.4(4)
C31 C32 C33 C34 . . 0.4(6)
C35 N4 C34 C33 . . 1.0(5)
Cu2 N4 C34 C33 . . -178.9(3)
C32 C33 C34 N4 . . -0.7(6)
C34 N4 C35 C31 . . -1.0(5)
Cu2 N4 C35 C31 . . 178.9(2)
C34 N4 C35 C36 . . -178.6(3)
Cu2 N4 C35 C36 . . 1.3(3)
C32 C31 C35 N4 . . 0.7(5)
C30 C31 C35 N4 . . -178.1(3)
C32 C31 C35 C36 . . 178.2(3)
C30 C31 C35 C36 . . -0.6(5)
C25 N3 C36 C35 . . 175.0(3)
Cu2 N3 C36 C35 . . 0.4(3)
C25 N3 C36 C28 . . -2.4(4)
Cu2 N3 C36 C28 . . -177.0(2)
N4 C35 C36 N3 . . -1.2(4)
C31 C35 C36 N3 . . -178.9(3)
N4 C35 C36 C28 . . 176.3(3)
C31 C35 C36 C28 . . -1.5(4)
C29 C28 C36 N3 . . 179.3(3)
C27 C28 C36 N3 . . 1.6(5)
C29 C28 C36 C35 . . 2.0(5)
C27 C28 C36 C35 . . -175.7(3)
O41 O41 C41 N41 1 . 0.0(3)
O41 C41 N41 C42 . . 2.6(7)
O41 C41 N41 C43 . . 177.8(5)
