#------------------------------------------------------------------------------
#$Date: 2016-03-24 01:31:19 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179533 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/02/4500255.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_4500255
loop_
_publ_author_name
'Luo, Geng-Geng'
'Xiong, Hong-Bo'
'Dai, Jing-Cao'
_publ_section_title
;
 Syntheses, Structural Characterization, and Properties of
 {[Cu(bpp)2(H2O)2](tp)·7H2O} and {[Cu(bpp)2(H2O)](ip)·7H2O}
 Complexes. New Examples of the Organic Anionic Template Effect on Induced
 Assembly of Water Clusters (bpp = 1,3-Bis(4-pyridyl)propane, tp =
 Terephthalate, ip = Isophthalate)†
;
_journal_issue                   2
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              507
_journal_paper_doi               10.1021/cg1013208
_journal_volume                  11
_journal_year                    2011
_chemical_formula_sum            'C34 H48 Cu N4 O12'
_chemical_formula_weight         768.31
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 107.84(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.439(2)
_cell_length_b                   16.863(3)
_cell_length_c                   11.302(2)
_cell_measurement_temperature    173(2)
_cell_volume                     1893.9(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0475
_diffrn_reflns_av_sigmaI/netI    0.0855
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            15346
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.07
_exptl_absorpt_coefficient_mu    0.641
_exptl_absorpt_correction_T_max  0.8825
_exptl_absorpt_correction_T_min  0.8310
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   ABSCOR
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             810
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.150
_refine_diff_density_min         -0.997
_refine_diff_density_rms         0.106
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.007(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         7357
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.126
_refine_ls_R_factor_all          0.0957
_refine_ls_R_factor_gt           0.0373
_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)+(0.0300P)²+1.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0708
_refine_ls_wR_factor_ref         0.1092
_reflns_number_gt                5092
_reflns_number_total             7357
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg1013208_si_002.cif
_cod_data_source_block           CCDC790591
_cod_depositor_comments
;
The following automatic conversions were performed:
'_atom_site_symetry_multiplicity' tag replaced with
'_atom_site_symmetry_multiplicity'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 
;
_cod_original_cell_volume        1893.9(6)
_cod_original_sg_symbol_H-M      P21
_cod_database_code               4500255
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -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
Cu1 Cu 0.24846(5) -0.15201(3) 1.02346(4) 0.02190(13) Uani 1 1 d .
N1 N 0.3474(4) -0.17400(19) 0.2042(3) 0.0233(9) Uani 1 1 d .
N2 N 0.4186(4) -0.1680(2) 0.9751(3) 0.0216(9) Uani 1 1 d .
N3 N 0.0744(3) -0.1575(3) 0.0695(3) 0.0230(8) Uani 1 1 d .
N4 N 0.1445(3) -0.1564(3) 0.8407(3) 0.0213(7) Uani 1 1 d .
O1 O -0.4223(3) 0.04665(19) 0.6862(3) 0.0320(8) Uani 1 1 d .
O2 O -0.2086(3) 0.0680(2) 0.7936(3) 0.0409(9) Uani 1 1 d .
O3 O -0.5517(3) 0.0466(2) 0.2181(3) 0.0363(8) Uani 1 1 d .
O4 O -0.3918(3) 0.0580(2) 0.1265(3) 0.0317(8) Uani 1 1 d .
C1 C -0.3020(5) 0.0611(3) 0.6926(4) 0.0259(11) Uani 1 1 d .
C2 C -0.2663(5) 0.0716(3) 0.5727(4) 0.0253(10) Uani 1 1 d .
C3 C -0.1376(5) 0.0950(3) 0.5769(4) 0.0419(14) Uani 1 1 d .
H3A H -0.0723 0.1047 0.6550 0.050 Uiso 1 1 calc R
C4 C -0.1032(6) 0.1044(4) 0.4691(4) 0.0486(15) Uani 1 1 d .
H4A H -0.0142 0.1194 0.4733 0.058 Uiso 1 1 calc R
C5 C -0.1992(5) 0.0918(3) 0.3545(4) 0.0345(12) Uani 1 1 d .
H5A H -0.1754 0.0989 0.2805 0.041 Uiso 1 1 calc R
C6 C -0.3280(5) 0.0691(3) 0.3465(4) 0.0231(10) Uani 1 1 d .
C7 C -0.3618(4) 0.0585(3) 0.4567(4) 0.0236(10) Uani 1 1 d .
H7A H -0.4503 0.0424 0.4524 0.028 Uiso 1 1 calc R
C8 C -0.4312(5) 0.0563(2) 0.2218(4) 0.0234(10) Uani 1 1 d .
C9 C 0.3331(5) -0.1251(3) 0.2934(4) 0.0308(12) Uani 1 1 d .
H9A H 0.2809 -0.0783 0.2688 0.037 Uiso 1 1 calc R
C10 C 0.3902(5) -0.1393(3) 0.4179(4) 0.0320(12) Uani 1 1 d .
H10A H 0.3771 -0.1030 0.4774 0.038 Uiso 1 1 calc R
C11 C 0.4678(5) -0.2077(3) 0.4571(4) 0.0290(12) Uani 1 1 d .
C12 C 0.4839(5) -0.2572(3) 0.3643(4) 0.0314(11) Uani 1 1 d .
H12A H 0.5375 -0.3037 0.3861 0.038 Uiso 1 1 calc R
C13 C 0.4231(5) -0.2394(3) 0.2419(4) 0.0298(11) Uani 1 1 d .
H13A H 0.4347 -0.2747 0.1805 0.036 Uiso 1 1 calc R
C14 C 0.5317(5) -0.2258(3) 0.5924(4) 0.0355(13) Uani 1 1 d .
H14A H 0.5641 -0.2814 0.6011 0.043 Uiso 1 1 calc R
H14B H 0.4630 -0.2210 0.6359 0.043 Uiso 1 1 calc R
C15 C 0.6482(5) -0.1715(3) 0.6540(4) 0.0322(13) Uani 1 1 d .
H15A H 0.6149 -0.1163 0.6489 0.039 Uiso 1 1 calc R
H15B H 0.7148 -0.1743 0.6078 0.039 Uiso 1 1 calc R
C17 C 0.6215(5) -0.1852(3) 0.8648(4) 0.0240(11) Uani 1 1 d .
C16 C 0.7189(5) -0.1926(3) 0.7917(4) 0.0284(11) Uani 1 1 d .
H16A H 0.7539 -0.2475 0.7978 0.034 Uiso 1 1 calc R
H16B H 0.7959 -0.1564 0.8264 0.034 Uiso 1 1 calc R
C18 C 0.5526(5) -0.2502(3) 0.8878(4) 0.0280(11) Uani 1 1 d .
H18A H 0.5752 -0.3020 0.8676 0.034 Uiso 1 1 calc R
C19 C 0.4504(5) -0.2398(3) 0.9403(4) 0.0280(11) Uani 1 1 d .
H19A H 0.4010 -0.2848 0.9523 0.034 Uiso 1 1 calc R
C20 C 0.4903(5) -0.1052(3) 0.9596(4) 0.0274(11) Uani 1 1 d .
H20A H 0.4713 -0.0547 0.9875 0.033 Uiso 1 1 calc R
C21 C 0.5912(5) -0.1115(3) 0.9043(4) 0.0286(12) Uani 1 1 d .
H21A H 0.6395 -0.0657 0.8934 0.034 Uiso 1 1 calc R
C22 C 0.0369(6) -0.2244(3) 0.1136(4) 0.0297(13) Uani 1 1 d .
H22A H 0.0834 -0.2722 0.1091 0.036 Uiso 1 1 calc R
C23 C -0.0664(5) -0.2266(3) 0.1652(4) 0.0301(13) Uani 1 1 d .
H23A H -0.0919 -0.2756 0.1928 0.036 Uiso 1 1 calc R
C24 C -0.1335(4) -0.1578(4) 0.1773(3) 0.0253(10) Uani 1 1 d .
C25 C -0.0981(5) -0.0893(3) 0.1273(4) 0.0310(12) Uani 1 1 d .
H25A H -0.1444 -0.0411 0.1298 0.037 Uiso 1 1 calc R
C26 C 0.0043(5) -0.0908(3) 0.0739(4) 0.0306(12) Uani 1 1 d .
H26A H 0.0263 -0.0434 0.0391 0.037 Uiso 1 1 calc R
C27 C -0.2340(4) -0.1561(4) 0.2488(3) 0.0346(11) Uani 1 1 d .
H27A H -0.2768 -0.2088 0.2447 0.042 Uiso 1 1 calc R
H27B H -0.3052 -0.1168 0.2112 0.042 Uiso 1 1 calc R
C28 C -0.1612(6) -0.1336(4) 0.3879(4) 0.0506(18) Uani 1 1 d .
H28A H -0.1167 -0.0814 0.3914 0.061 Uiso 1 1 calc R
H28B H -0.2286 -0.1290 0.4329 0.061 Uiso 1 1 calc R
C29 C -0.0597(6) -0.1938(3) 0.4494(4) 0.0503(16) Uani 1 1 d .
H29A H 0.0096 -0.1959 0.4062 0.060 Uiso 1 1 calc R
H29B H -0.1040 -0.2463 0.4399 0.060 Uiso 1 1 calc R
C30 C 0.0100(6) -0.1784(3) 0.5881(4) 0.0372(13) Uani 1 1 d .
C31 C 0.1013(6) -0.1155(3) 0.6294(4) 0.0413(14) Uani 1 1 d .
H31A H 0.1183 -0.0794 0.5714 0.050 Uiso 1 1 calc R
C32 C 0.1661(5) -0.1067(3) 0.7554(4) 0.0341(12) Uani 1 1 d .
H32A H 0.2278 -0.0642 0.7827 0.041 Uiso 1 1 calc R
C33 C 0.0545(5) -0.2144(3) 0.7987(4) 0.0295(11) Uani 1 1 d .
H33A H 0.0365 -0.2490 0.8580 0.035 Uiso 1 1 calc R
C34 C -0.0136(5) -0.2271(3) 0.6750(4) 0.0371(13) Uani 1 1 d .
H34A H -0.0764 -0.2693 0.6507 0.045 Uiso 1 1 calc R
O1W O 0.2674(3) -0.02378(17) 1.0339(3) 0.0283(7) Uani 1 1 d .
H1WA H 0.1905 -0.0062 1.0124 0.034 Uiso 1 1 d R
H1WB H 0.3084 -0.0005 1.0980 0.034 Uiso 1 1 d R
O2W O 0.4708(3) 0.0968(2) 0.8744(3) 0.0369(8) Uani 1 1 d .
H2WA H 0.5075 0.0801 0.8249 0.044 Uiso 1 1 d R
H2WB H 0.5155 0.0833 0.9446 0.044 Uiso 1 1 d R
O3W O 0.2993(4) 0.0292(2) 0.5622(3) 0.0469(10) Uani 1 1 d .
H3WA H 0.3812 0.0316 0.5942 0.056 Uiso 1 1 d R
H3WB H 0.2816 0.0476 0.4919 0.056 Uiso 1 1 d R
O4W O 0.2097(3) 0.1137(2) 0.7333(3) 0.0439(10) Uani 1 1 d .
H4WA H 0.2892 0.1093 0.7742 0.053 Uiso 1 1 d R
H4WB H 0.1994 0.1098 0.6586 0.053 Uiso 1 1 d R
O5W O 0.0660(3) 0.0660(2) 0.8832(3) 0.0390(9) Uani 1 1 d .
H5WA H 0.1187 0.0844 0.8495 0.047 Uiso 1 1 d R
H5WB H -0.0113 0.0821 0.8535 0.047 Uiso 1 1 d R
O6W O 0.2624(4) 0.0917(3) 0.3327(3) 0.0619(12) Uani 1 1 d .
H6WA H 0.3310 0.0859 0.3127 0.074 Uiso 1 1 d R
H6WB H 0.1982 0.0912 0.2690 0.074 Uiso 1 1 d R
O7W O -0.2088(3) 0.1241(2) 0.0205(3) 0.0406(9) Uani 1 1 d .
H7WA H -0.2649 0.1023 0.0469 0.049 Uiso 1 1 d R
H7WB H -0.2136 0.1049 -0.0474 0.049 Uiso 1 1 d R
O8W O 0.0629(4) 0.1231(2) 0.1169(3) 0.0453(10) Uani 1 1 d .
H8WA H -0.0178 0.1198 0.1080 0.054 Uiso 1 1 d R
H8WB H 0.0807 0.1120 0.0530 0.054 Uiso 1 1 d 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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 '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
N4 Cu1 N1 167.28(16) . 1_556
N4 Cu1 N2 87.71(13) . .
N1 Cu1 N2 91.67(14) 1_556 .
N4 Cu1 N3 91.02(13) . 1_556
N1 Cu1 N3 87.33(14) 1_556 1_556
N2 Cu1 N3 169.73(17) . 1_556
N4 Cu1 O1W 95.94(15) . .
N1 Cu1 O1W 96.77(12) 1_556 .
N2 Cu1 O1W 94.27(13) . .
N3 Cu1 O1W 96.00(15) 1_556 .
C9 N1 C13 117.0(4) . .
C9 N1 Cu1 120.3(3) . 1_554
C13 N1 Cu1 122.6(3) . 1_554
C20 N2 C19 118.4(4) . .
C20 N2 Cu1 120.0(3) . .
C19 N2 Cu1 120.9(3) . .
C22 N3 C26 117.6(4) . .
C22 N3 Cu1 121.2(4) . 1_554
C26 N3 Cu1 120.5(4) . 1_554
C33 N4 C32 117.0(3) . .
C33 N4 Cu1 119.2(3) . .
C32 N4 Cu1 123.6(3) . .
O2 C1 O1 123.5(4) . .
O2 C1 C2 117.7(4) . .
O1 C1 C2 118.8(4) . .
C3 C2 C7 118.7(4) . .
C3 C2 C1 120.1(4) . .
C7 C2 C1 121.2(4) . .
C4 C3 C2 120.9(4) . .
C4 C3 H3A 119.5 . .
C2 C3 H3A 119.5 . .
C3 C4 C5 119.7(5) . .
C3 C4 H4A 120.1 . .
C5 C4 H4A 120.1 . .
C6 C5 C4 121.0(4) . .
C6 C5 H5A 119.5 . .
C4 C5 H5A 119.5 . .
C5 C6 C7 118.9(4) . .
C5 C6 C8 120.5(4) . .
C7 C6 C8 120.6(4) . .
C2 C7 C6 120.7(4) . .
C2 C7 H7A 119.7 . .
C6 C7 H7A 119.7 . .
O3 C8 O4 123.9(4) . .
O3 C8 C6 118.2(4) . .
O4 C8 C6 117.8(4) . .
N1 C9 C10 123.3(4) . .
N1 C9 H9A 118.4 . .
C10 C9 H9A 118.4 . .
C9 C10 C11 119.8(4) . .
C9 C10 H10A 120.1 . .
C11 C10 H10A 120.1 . .
C12 C11 C10 116.6(4) . .
C12 C11 C14 121.8(4) . .
C10 C11 C14 121.6(4) . .
C13 C12 C11 120.3(4) . .
C13 C12 H12A 119.9 . .
C11 C12 H12A 119.9 . .
N1 C13 C12 123.1(4) . .
N1 C13 H13A 118.5 . .
C12 C13 H13A 118.5 . .
C11 C14 C15 112.9(4) . .
C11 C14 H14A 109.0 . .
C15 C14 H14A 109.0 . .
C11 C14 H14B 109.0 . .
C15 C14 H14B 109.0 . .
H14A C14 H14B 107.8 . .
C14 C15 C16 113.1(4) . .
C14 C15 H15A 109.0 . .
C16 C15 H15A 109.0 . .
C14 C15 H15B 109.0 . .
C16 C15 H15B 109.0 . .
H15A C15 H15B 107.8 . .
C18 C17 C21 117.9(4) . .
C18 C17 C16 121.3(4) . .
C21 C17 C16 120.7(4) . .
C17 C16 C15 110.0(4) . .
C17 C16 H16A 109.7 . .
C15 C16 H16A 109.7 . .
C17 C16 H16B 109.7 . .
C15 C16 H16B 109.7 . .
H16A C16 H16B 108.2 . .
C17 C18 C19 119.8(4) . .
C17 C18 H18A 120.1 . .
C19 C18 H18A 120.1 . .
N2 C19 C18 122.2(5) . .
N2 C19 H19A 118.9 . .
C18 C19 H19A 118.9 . .
N2 C20 C21 122.1(4) . .
N2 C20 H20A 118.9 . .
C21 C20 H20A 118.9 . .
C20 C21 C17 119.5(4) . .
C20 C21 H21A 120.2 . .
C17 C21 H21A 120.2 . .
N3 C22 C23 122.5(5) . .
N3 C22 H22A 118.8 . .
C23 C22 H22A 118.8 . .
C22 C23 C24 120.4(5) . .
C22 C23 H23A 119.8 . .
C24 C23 H23A 119.8 . .
C23 C24 C25 116.9(4) . .
C23 C24 C27 121.6(5) . .
C25 C24 C27 121.3(5) . .
C26 C25 C24 120.2(5) . .
C26 C25 H25A 119.9 . .
C24 C25 H25A 119.9 . .
N3 C26 C25 122.2(5) . .
N3 C26 H26A 118.9 . .
C25 C26 H26A 118.9 . .
C24 C27 C28 109.8(4) . .
C24 C27 H27A 109.7 . .
C28 C27 H27A 109.7 . .
C24 C27 H27B 109.7 . .
C28 C27 H27B 109.7 . .
H27A C27 H27B 108.2 . .
C29 C28 C27 111.2(5) . .
C29 C28 H28A 109.4 . .
C27 C28 H28A 109.4 . .
C29 C28 H28B 109.4 . .
C27 C28 H28B 109.4 . .
H28A C28 H28B 108.0 . .
C28 C29 C30 114.3(5) . .
C28 C29 H29A 108.7 . .
C30 C29 H29A 108.7 . .
C28 C29 H29B 108.7 . .
C30 C29 H29B 108.7 . .
H29A C29 H29B 107.6 . .
C34 C30 C31 118.0(4) . .
C34 C30 C29 120.2(5) . .
C31 C30 C29 121.8(5) . .
C32 C31 C30 119.3(5) . .
C32 C31 H31A 120.4 . .
C30 C31 H31A 120.4 . .
N4 C32 C31 122.2(5) . .
N4 C32 H32A 118.9 . .
C31 C32 H32A 118.9 . .
N4 C33 C34 124.2(5) . .
N4 C33 H33A 117.9 . .
C34 C33 H33A 117.9 . .
C30 C34 C33 119.2(5) . .
C30 C34 H34A 120.4 . .
C33 C34 H34A 120.4 . .
Cu1 O1W H1WA 106.3 . .
Cu1 O1W H1WB 122.7 . .
H1WA O1W H1WB 106.6 . .
H2WA O2W H2WB 108.6 . .
H3WA O3W H3WB 107.7 . .
H4WA O4W H4WB 111.4 . .
H5WA O5W H5WB 113.6 . .
H6WA O6W H6WB 107.7 . .
H7WA O7W H7WB 108.6 . .
H8WA O8W H8WB 112.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N4 2.019(3) .
Cu1 N1 2.021(4) 1_556
Cu1 N2 2.030(4) .
Cu1 N3 2.039(3) 1_556
Cu1 O1W 2.171(3) .
N1 C9 1.346(5) .
N1 C13 1.347(6) .
N1 Cu1 2.021(4) 1_554
N2 C20 1.339(6) .
N2 C19 1.346(5) .
N3 C22 1.341(6) .
N3 C26 1.350(6) .
N3 Cu1 2.039(3) 1_554
N4 C33 1.338(6) .
N4 C32 1.346(6) .
O1 C1 1.260(5) .
O2 C1 1.259(5) .
O3 C8 1.256(5) .
O4 C8 1.266(5) .
C1 C2 1.521(6) .
C2 C3 1.387(7) .
C2 C7 1.400(6) .
C3 C4 1.381(6) .
C3 H3A 0.9500 .
C4 C5 1.391(6) .
C4 H4A 0.9500 .
C5 C6 1.374(6) .
C5 H5A 0.9500 .
C6 C7 1.406(6) .
C6 C8 1.505(5) .
C7 H7A 0.9500 .
C9 C10 1.371(6) .
C9 H9A 0.9500 .
C10 C11 1.401(7) .
C10 H10A 0.9500 .
C11 C12 1.391(6) .
C11 C14 1.501(6) .
C12 C13 1.368(6) .
C12 H12A 0.9500 .
C13 H13A 0.9500 .
C14 C15 1.511(6) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 C16 1.546(6) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C17 C18 1.379(7) .
C17 C21 1.390(6) .
C17 C16 1.499(6) .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C18 C19 1.381(6) .
C18 H18A 0.9500 .
C19 H19A 0.9500 .
C20 C21 1.384(7) .
C20 H20A 0.9500 .
C21 H21A 0.9500 .
C22 C23 1.374(7) .
C22 H22A 0.9500 .
C23 C24 1.384(7) .
C23 H23A 0.9500 .
C24 C25 1.384(7) .
C24 C27 1.507(5) .
C25 C26 1.380(7) .
C25 H25A 0.9500 .
C26 H26A 0.9500 .
C27 C28 1.569(6) .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C28 C29 1.478(7) .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
C29 C30 1.535(6) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C30 C34 1.359(7) .
C30 C31 1.407(7) .
C31 C32 1.385(6) .
C31 H31A 0.9500 .
C32 H32A 0.9500 .
C33 C34 1.377(6) .
C33 H33A 0.9500 .
C34 H34A 0.9500 .
O1W H1WA 0.8200 .
O1W H1WB 0.8200 .
O2W H2WA 0.8200 .
O2W H2WB 0.8200 .
O3W H3WA 0.8200 .
O3W H3WB 0.8199 .
O4W H4WA 0.8201 .
O4W H4WB 0.8200 .
O5W H5WA 0.8199 .
O5W H5WB 0.8201 .
O6W H6WA 0.8199 .
O6W H6WB 0.8200 .
O7W H7WA 0.8199 .
O7W H7WB 0.8200 .
O8W H8WA 0.8199 .
O8W H8WB 0.8200 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H1WA O5W 0.82 2.03 2.724(4) 141.4 .
O1W H1WB O3 0.82 1.84 2.627(4) 159.9 1_656
O2W H2WA O1 0.82 2.00 2.819(4) 172.3 1_655
O2W H2WB O4 0.82 2.03 2.846(4) 172.4 1_656
O3W H3WA O1 0.82 2.01 2.828(5) 173.4 1_655
O3W H3WB O6W 0.82 1.90 2.716(5) 173.3 .
O4W H4WA O2W 0.82 1.90 2.718(5) 177.5 .
O4W H4WB O3W 0.82 2.20 2.784(5) 128.9 .
O5W H5WA O4W 0.82 1.91 2.707(5) 164.7 .
O5W H5WB O2 0.82 1.98 2.733(5) 153.2 .
O6W H6WA O3 0.82 1.97 2.750(5) 158.4 1_655
O6W H6WB O8W 0.82 1.94 2.730(5) 162.6 .
O7W H7WA O4 0.82 1.96 2.779(5) 173.5 .
O7W H7WB O2 0.82 1.92 2.734(4) 173.6 1_554
O8W H8WA O7W 0.82 1.94 2.710(5) 156.8 .
O8W H8WB O5W 0.82 2.03 2.821(5) 161.2 1_554
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
N4 Cu1 N2 C20 94.1(3) .
N1 Cu1 N2 C20 -98.6(3) 1_556
N3 Cu1 N2 C20 177.1(6) 1_556
O1W Cu1 N2 C20 -1.7(3) .
N4 Cu1 N2 C19 -76.0(3) .
N1 Cu1 N2 C19 91.3(3) 1_556
N3 Cu1 N2 C19 7.1(9) 1_556
O1W Cu1 N2 C19 -171.8(3) .
N1 Cu1 N4 C33 30.2(9) 1_556
N2 Cu1 N4 C33 117.6(4) .
N3 Cu1 N4 C33 -52.2(4) 1_556
O1W Cu1 N4 C33 -148.4(3) .
N1 Cu1 N4 C32 -145.5(6) 1_556
N2 Cu1 N4 C32 -58.1(4) .
N3 Cu1 N4 C32 132.1(4) 1_556
O1W Cu1 N4 C32 35.9(4) .
O2 C1 C2 C3 -5.7(7) .
O1 C1 C2 C3 173.8(5) .
O2 C1 C2 C7 174.8(4) .
O1 C1 C2 C7 -5.7(7) .
C7 C2 C3 C4 -0.9(8) .
C1 C2 C3 C4 179.6(5) .
C2 C3 C4 C5 1.3(9) .
C3 C4 C5 C6 -0.8(9) .
C4 C5 C6 C7 -0.1(8) .
C4 C5 C6 C8 179.5(5) .
C3 C2 C7 C6 0.0(7) .
C1 C2 C7 C6 179.5(4) .
C5 C6 C7 C2 0.5(7) .
C8 C6 C7 C2 -179.1(4) .
C5 C6 C8 O3 -170.1(4) .
C7 C6 C8 O3 9.5(6) .
C5 C6 C8 O4 8.0(6) .
C7 C6 C8 O4 -172.4(4) .
C13 N1 C9 C10 -0.6(7) .
Cu1 N1 C9 C10 175.6(4) 1_554
N1 C9 C10 C11 0.0(8) .
C9 C10 C11 C12 1.0(7) .
C9 C10 C11 C14 -179.8(5) .
C10 C11 C12 C13 -1.5(7) .
C14 C11 C12 C13 179.3(5) .
C9 N1 C13 C12 0.1(7) .
Cu1 N1 C13 C12 -176.0(4) 1_554
C11 C12 C13 N1 1.0(8) .
C12 C11 C14 C15 107.8(5) .
C10 C11 C14 C15 -71.3(6) .
C11 C14 C15 C16 -177.2(4) .
C18 C17 C16 C15 95.7(5) .
C21 C17 C16 C15 -79.9(5) .
C14 C15 C16 C17 -61.2(5) .
C21 C17 C18 C19 4.6(7) .
C16 C17 C18 C19 -171.1(4) .
C20 N2 C19 C18 -1.1(6) .
Cu1 N2 C19 C18 169.2(3) .
C17 C18 C19 N2 -2.8(7) .
C19 N2 C20 C21 3.0(7) .
Cu1 N2 C20 C21 -167.4(3) .
N2 C20 C21 C17 -1.0(7) .
C18 C17 C21 C20 -2.8(7) .
C16 C17 C21 C20 173.0(4) .
C26 N3 C22 C23 -1.8(7) .
Cu1 N3 C22 C23 168.6(4) 1_554
N3 C22 C23 C24 -2.2(7) .
C22 C23 C24 C25 4.5(7) .
C22 C23 C24 C27 -171.6(4) .
C23 C24 C25 C26 -3.0(6) .
C27 C24 C25 C26 173.1(4) .
C22 N3 C26 C25 3.3(7) .
Cu1 N3 C26 C25 -167.1(3) 1_554
C24 C25 C26 N3 -0.9(7) .
C23 C24 C27 C28 91.4(6) .
C25 C24 C27 C28 -84.5(6) .
C24 C27 C28 C29 -62.9(7) .
C27 C28 C29 C30 -176.5(5) .
C28 C29 C30 C34 111.2(6) .
C28 C29 C30 C31 -70.1(8) .
C34 C30 C31 C32 1.8(8) .
C29 C30 C31 C32 -176.9(5) .
C33 N4 C32 C31 -1.5(7) .
Cu1 N4 C32 C31 174.3(4) .
C30 C31 C32 N4 -0.2(8) .
C32 N4 C33 C34 1.7(7) .
Cu1 N4 C33 C34 -174.3(4) .
C31 C30 C34 C33 -1.7(8) .
C29 C30 C34 C33 177.1(5) .
N4 C33 C34 C30 -0.1(8) .
