#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/48/2204888.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_2204888
loop_
_publ_author_name
'Tu, Qi-Dong'
'Yin, Ye-Gao'
'Li, Dan'
'Huang, Xiao-Chun'
'Ng, Seik Weng'
_publ_section_title
;catena-Poly[[[(4'-phenyl-2,2':6',2''-terpyridine-κ³N)copper(II)]-μ-terephthalato-κ²O:O']
 terephthalic acid]
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m103
_journal_page_last               m105
_journal_paper_doi               10.1107/S1600536804031940
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Cu (C8 H4 O4) (C21 H15 N3)], C8 H6 O4'
_chemical_formula_moiety         'C29 H19 Cu N3 O4, C8 H6 O4'
_chemical_formula_sum            'C37 H25 Cu N3 O8'
_chemical_formula_weight         703.14
_chemical_name_systematic
;
catena-Poly[[[(4'-phenyl-2,2':6',2''-terpyridine-κ³N)copper(II)]-
μ-terephthalato-κ²O:O'] terephthalic acid]
;
_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                93.9250(10)
_cell_angle_beta                 91.4880(10)
_cell_angle_gamma                103.7770(10)
_cell_formula_units_Z            2
_cell_length_a                   8.0952(5)
_cell_length_b                   13.9570(8)
_cell_length_c                   14.1416(8)
_cell_measurement_reflns_used    4160
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      26.0
_cell_measurement_theta_min      2.2
_cell_volume                     1546.70(16)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.95
_diffrn_measured_fraction_theta_max 0.95
_diffrn_measurement_device_type  'Bruker APEX area-dectector diffractometer'
_diffrn_measurement_method       'φ and 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  0.0204
_diffrn_reflns_av_sigmaI/netI    0.0366
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13572
_diffrn_reflns_theta_full        27.9
_diffrn_reflns_theta_max         27.9
_diffrn_reflns_theta_min         1.4
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.768
_exptl_absorpt_correction_T_max  0.920
_exptl_absorpt_correction_T_min  0.707
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             722
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.61
_refine_diff_density_min         -0.47
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.08
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     450
_refine_ls_number_reflns         7024
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.08
_refine_ls_R_factor_all          0.054
_refine_ls_R_factor_gt           0.043
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0744P)²+0.1147P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.113
_refine_ls_wR_factor_ref         0.127
_reflns_number_gt                5819
_reflns_number_total             7024
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hb6119.cif
_cod_data_source_block           I
_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.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' 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 1527 2010-12-29 10:47:43Z saulius 

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.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' 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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2204888
_cod_database_fobs_code          2204888
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_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_type_symbol
Cu1 0.22179(3) 0.132123(19) 0.331863(18) 0.03213(11) Uani d . 1 Cu
O1 0.3647(2) 0.25793(12) 0.37261(12) 0.0433(4) Uani d . 1 O
O2 0.1476(3) 0.27967(15) 0.45626(17) 0.0707(7) Uani d . 1 O
O3 0.4304(2) 0.09956(11) 0.23849(10) 0.0341(4) Uani d . 1 O
O4 0.3489(2) -0.06372(11) 0.23495(11) 0.0368(4) Uani d . 1 O
O5 0.2041(3) -0.24825(13) 0.18840(14) 0.0517(5) Uani d D 1 O
H5o 0.254(5) -0.1890(12) 0.206(3) 0.101(14) Uiso d D 1 H
O6 0.2555(3) -0.27656(15) 0.33843(15) 0.0636(6) Uani d . 1 O
O7 -0.3031(3) -0.74479(14) 0.24618(14) 0.0525(5) Uani d D 1 O
H7o -0.386(3) -0.7946(18) 0.242(3) 0.090(13) Uiso d D 1 H
O8 -0.4262(3) -0.68005(14) 0.13282(16) 0.0647(6) Uani d . 1 O
N1 0.1101(3) 0.16966(14) 0.21283(14) 0.0354(4) Uani d . 1 N
N2 0.0531(2) 0.01088(13) 0.29813(12) 0.0286(4) Uani d . 1 N
N3 0.2513(2) 0.05599(14) 0.44482(13) 0.0333(4) Uani d . 1 N
C1 0.2936(3) 0.30856(17) 0.43008(16) 0.0384(5) Uani d . 1 C
C2 0.4012(3) 0.40809(16) 0.46680(15) 0.0339(5) Uani d . 1 C
C3 0.5752(3) 0.43206(17) 0.45393(17) 0.0401(6) Uani d . 1 C
H3 0.6259 0.3861 0.4232 0.048 Uiso calc R 1 H
C4 0.3272(3) 0.47626(17) 0.51341(18) 0.0396(5) Uani d . 1 C
H4 0.2108 0.4602 0.5228 0.047 Uiso calc R 1 H
C5 0.4080(3) 0.01388(15) 0.19648(14) 0.0273(4) Uani d . 1 C
C6 0.4550(3) 0.00686(15) 0.09451(14) 0.0260(4) Uani d . 1 C
C7 0.4823(3) 0.08976(15) 0.04183(14) 0.0290(4) Uani d . 1 C
H7 0.4701 0.1499 0.0697 0.035 Uiso calc R 1 H
C8 0.4725(3) -0.08297(15) 0.05152(14) 0.0283(4) Uani d . 1 C
H8 0.4536 -0.1387 0.0859 0.034 Uiso calc R 1 H
C9 0.1513(3) 0.25602(18) 0.17377(19) 0.0433(6) Uani d . 1 C
H9 0.2306 0.3084 0.2056 0.052 Uiso calc R 1 H
C10 0.0800(4) 0.2701(2) 0.0876(2) 0.0494(7) Uani d . 1 C
H10 0.1116 0.3310 0.0616 0.059 Uiso calc R 1 H
C11 -0.0380(4) 0.1934(2) 0.0406(2) 0.0489(6) Uani d . 1 C
H11 -0.0880 0.2017 -0.0172 0.059 Uiso calc R 1 H
C12 -0.0815(3) 0.10341(19) 0.08046(18) 0.0416(6) Uani d . 1 C
H12 -0.1604 0.0503 0.0495 0.050 Uiso calc R 1 H
C13 -0.0065(3) 0.09362(16) 0.16653(16) 0.0328(5) Uani d . 1 C
C14 -0.0410(3) 0.00151(16) 0.21704(15) 0.0301(4) Uani d . 1 C
C15 -0.1538(3) -0.08669(16) 0.18814(16) 0.0342(5) Uani d . 1 C
H15 -0.2183 -0.0925 0.1317 0.041 Uiso calc R 1 H
C16 -0.1719(3) -0.16816(16) 0.24367(15) 0.0317(5) Uani d . 1 C
C17 -0.0703(3) -0.15511(16) 0.32800(15) 0.0313(5) Uani d . 1 C
H17 -0.0781 -0.2071 0.3667 0.038 Uiso calc R 1 H
C18 0.0408(3) -0.06496(16) 0.35295(15) 0.0297(4) Uani d . 1 C
C19 0.1568(3) -0.03879(17) 0.43834(15) 0.0306(5) Uani d . 1 C
C21 0.1690(3) -0.1028(2) 0.50697(17) 0.0406(5) Uani d . 1 C
H21 0.1040 -0.1677 0.5014 0.049 Uiso calc R 1 H
C22 0.2815(3) -0.0673(2) 0.58490(18) 0.0471(6) Uani d . 1 C
H22 0.2920 -0.1087 0.6323 0.057 Uiso calc R 1 H
C23 0.3761(3) 0.0280(2) 0.59152(17) 0.0462(6) Uani d . 1 C
H23 0.4516 0.0521 0.6431 0.055 Uiso calc R 1 H
C24 0.3580(3) 0.08801(19) 0.52058(17) 0.0397(6) Uani d . 1 C
H24 0.4221 0.1531 0.5254 0.048 Uiso calc R 1 H
C25 -0.2935(3) -0.26311(16) 0.21396(16) 0.0331(5) Uani d . 1 C
C26 -0.3490(3) -0.28739(18) 0.11902(18) 0.0404(5) Uani d . 1 C
H26 -0.3078 -0.2435 0.0737 0.049 Uiso calc R 1 H
C27 -0.4636(4) -0.3752(2) 0.0917(2) 0.0491(6) Uani d . 1 C
H27 -0.4987 -0.3902 0.0282 0.059 Uiso calc R 1 H
C28 -0.5269(4) -0.4412(2) 0.1576(2) 0.0543(7) Uani d . 1 C
H28 -0.6042 -0.5006 0.1387 0.065 Uiso calc R 1 H
C29 -0.4747(4) -0.4185(2) 0.2517(2) 0.0564(7) Uani d . 1 C
H29 -0.5173 -0.4628 0.2965 0.068 Uiso calc R 1 H
C30 -0.3596(3) -0.33044(19) 0.27981(19) 0.0459(6) Uani d . 1 C
H30 -0.3258 -0.3158 0.3436 0.055 Uiso calc R 1 H
C31 0.1891(3) -0.30418(18) 0.26161(19) 0.0426(6) Uani d . 1 C
C32 0.0712(3) -0.40404(17) 0.23867(18) 0.0391(5) Uani d . 1 C
C33 -0.0239(4) -0.42740(18) 0.1541(2) 0.0471(6) Uani d . 1 C
H33 -0.0066 -0.3830 0.1072 0.056 Uiso calc R 1 H
C34 -0.1438(4) -0.51556(19) 0.1387(2) 0.0482(6) Uani d . 1 C
H34 -0.2089 -0.5296 0.0820 0.058 Uiso calc R 1 H
C35 -0.1685(3) -0.58383(17) 0.20703(18) 0.0392(5) Uani d . 1 C
C36 -0.0665(3) -0.56292(19) 0.2900(2) 0.0464(6) Uani d . 1 C
H36 -0.0770 -0.6096 0.3348 0.056 Uiso calc R 1 H
C37 0.0502(4) -0.47307(19) 0.3060(2) 0.0476(6) Uani d . 1 C
H37 0.1155 -0.4587 0.3626 0.057 Uiso calc R 1 H
C38 -0.3120(3) -0.67397(18) 0.19068(19) 0.0423(6) Uani d . 1 C
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
_geom_angle_publ_flag
O1 Cu1 O3 . 89.94(6) yes
O1 Cu1 N1 . 99.11(8) yes
O1 Cu1 N2 . 172.45(7) yes
O1 Cu1 N3 . 100.18(8) yes
O3 Cu1 N1 . 87.69(7) yes
O3 Cu1 N2 . 97.43(7) yes
O3 Cu1 N3 . 101.00(7) yes
N1 Cu1 N2 . 79.65(7) yes
N1 Cu1 N3 . 158.81(8) yes
N2 Cu1 N3 . 80.07(7) yes
C1 O1 Cu1 . 113.00(15) no
C5 O3 Cu1 . 118.42(13) no
C31 O5 H5o . 111(3) no
C38 O7 H7o . 116(3) no
C9 N1 C13 . 118.8(2) no
C9 N1 Cu1 . 126.86(17) no
C13 N1 Cu1 . 114.07(15) no
C18 N2 C14 . 121.29(18) no
C18 N2 Cu1 . 119.05(14) no
C14 N2 Cu1 . 119.48(15) no
C24 N3 C19 . 118.7(2) no
C24 N3 Cu1 . 126.87(17) no
C19 N3 Cu1 . 114.34(14) no
O2 C1 O1 . 123.8(2) no
O2 C1 C2 . 120.4(2) no
O1 C1 C2 . 115.8(2) no
C4 C2 C3 . 119.6(2) no
C4 C2 C1 . 120.1(2) no
C3 C2 C1 . 120.3(2) no
C4 C3 C2 2_666 120.1(2) no
C4 C3 H3 2_666 120.0 no
C2 C3 H3 . 120.0 no
C3 C4 C2 2_666 120.3(2) no
C3 C4 H4 2_666 119.9 no
C2 C4 H4 . 119.9 no
O4 C5 O3 . 123.53(19) no
O4 C5 C6 . 118.78(18) no
O3 C5 C6 . 117.69(18) no
C8 C6 C7 . 119.18(19) no
C8 C6 C5 . 120.16(19) no
C7 C6 C5 . 120.66(18) no
C8 C7 C6 2_655 120.31(19) no
C8 C7 H7 2_655 119.8 no
C6 C7 H7 . 119.8 no
C7 C8 C6 2_655 120.51(19) no
C7 C8 H8 2_655 119.7 no
C6 C8 H8 . 119.7 no
N1 C9 C10 . 122.1(2) no
N1 C9 H9 . 119.0 no
C10 C9 H9 . 119.0 no
C11 C10 C9 . 119.3(2) no
C11 C10 H10 . 120.4 no
C9 C10 H10 . 120.4 no
C10 C11 C12 . 119.1(2) no
C10 C11 H11 . 120.4 no
C12 C11 H11 . 120.4 no
C13 C12 C11 . 119.1(2) no
C13 C12 H12 . 120.5 no
C11 C12 H12 . 120.5 no
N1 C13 C12 . 121.7(2) no
N1 C13 C14 . 113.62(19) no
C12 C13 C14 . 124.7(2) no
N2 C14 C15 . 120.5(2) no
N2 C14 C13 . 112.71(18) no
C15 C14 C13 . 126.74(19) no
C14 C15 C16 . 120.2(2) no
C14 C15 H15 . 119.9 no
C16 C15 H15 . 119.9 no
C17 C16 C15 . 117.3(2) no
C17 C16 C25 . 121.8(2) no
C15 C16 C25 . 120.83(19) no
C18 C17 C16 . 119.7(2) no
C18 C17 H17 . 120.1 no
C16 C17 H17 . 120.1 no
N2 C18 C17 . 120.91(19) no
N2 C18 C19 . 112.32(19) no
C17 C18 C19 . 126.8(2) no
N3 C19 C21 . 121.8(2) no
N3 C19 C18 . 113.85(19) no
C21 C19 C18 . 124.3(2) no
C19 C21 C22 . 118.1(2) no
C19 C21 H21 . 120.9 no
C22 C21 H21 . 120.9 no
C23 C22 C21 . 120.1(2) no
C23 C22 H22 . 120.0 no
C21 C22 H22 . 120.0 no
C22 C23 C24 . 118.9(2) no
C22 C23 H23 . 120.5 no
C24 C23 H23 . 120.5 no
N3 C24 C23 . 122.4(2) no
N3 C24 H24 . 118.8 no
C23 C24 H24 . 118.8 no
C30 C25 C26 . 117.8(2) no
C30 C25 C16 . 121.2(2) no
C26 C25 C16 . 121.0(2) no
C27 C26 C25 . 120.9(2) no
C27 C26 H26 . 119.5 no
C25 C26 H26 . 119.5 no
C26 C27 C28 . 120.6(2) no
C26 C27 H27 . 119.7 no
C28 C27 H27 . 119.7 no
C27 C28 C29 . 119.5(2) no
C27 C28 H28 . 120.2 no
C29 C28 H28 . 120.2 no
C28 C29 C30 . 120.3(3) no
C28 C29 H29 . 119.8 no
C30 C29 H29 . 119.8 no
C29 C30 C25 . 120.9(2) no
C29 C30 H30 . 119.5 no
C25 C30 H30 . 119.5 no
O6 C31 O5 . 124.0(2) no
O6 C31 C32 . 123.6(2) no
O5 C31 C32 . 112.3(2) no
C33 C32 C37 . 119.0(2) no
C33 C32 C31 . 121.8(2) no
C37 C32 C31 . 119.2(2) no
C34 C33 C32 . 120.7(2) no
C34 C33 H33 . 119.6 no
C32 C33 H33 . 119.6 no
C33 C34 C35 . 120.4(2) no
C33 C34 H34 . 119.8 no
C35 C34 H34 . 119.8 no
C34 C35 C36 . 119.0(2) no
C34 C35 C38 . 118.2(2) no
C36 C35 C38 . 122.7(2) no
C37 C36 C35 . 120.1(2) no
C37 C36 H36 . 120.0 no
C35 C36 H36 . 120.0 no
C36 C37 C32 . 120.7(2) no
C36 C37 H37 . 119.7 no
C32 C37 H37 . 119.7 no
O8 C38 O7 . 123.4(2) no
O8 C38 C35 . 122.6(2) no
O7 C38 C35 . 114.0(2) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 O1 . 1.901(2) yes
Cu1 O3 . 2.280(2) yes
Cu1 N1 . 2.047(2) yes
Cu1 N2 . 1.927(2) yes
Cu1 N3 . 2.018(2) yes
O1 C1 . 1.277(3) no
O2 C1 . 1.230(3) no
O3 C5 . 1.269(2) no
O4 C5 . 1.243(2) no
O5 C31 . 1.330(3) no
O5 H5o . 0.850(10) no
O6 C31 . 1.197(3) no
O7 C38 . 1.317(3) no
O7 H7o . 0.840(10) no
O8 C38 . 1.202(3) no
N1 C9 . 1.334(3) no
N1 C13 . 1.357(3) no
N2 C18 . 1.341(3) no
N2 C14 . 1.341(3) no
N3 C24 . 1.340(3) no
N3 C19 . 1.357(3) no
C1 C2 . 1.503(3) no
C2 C4 . 1.380(3) no
C2 C3 . 1.388(3) no
C3 C4 2_666 1.376(3) no
C3 H3 . 0.9300 no
C4 C3 2_666 1.376(3) no
C4 H4 . 0.9300 no
C5 C6 . 1.504(3) no
C6 C8 . 1.395(3) no
C6 C7 . 1.396(3) no
C7 C8 2_655 1.382(3) no
C7 H7 . 0.9300 no
C8 C7 2_655 1.382(3) no
C8 H8 . 0.9300 no
C9 C10 . 1.382(4) no
C9 H9 . 0.9300 no
C10 C11 . 1.372(4) no
C10 H10 . 0.9300 no
C11 C12 . 1.383(3) no
C11 H11 . 0.9300 no
C12 C13 . 1.376(3) no
C12 H12 . 0.9300 no
C13 C14 . 1.485(3) no
C14 C15 . 1.376(3) no
C15 C16 . 1.407(3) no
C15 H15 . 0.9300 no
C16 C17 . 1.407(3) no
C16 C25 . 1.477(3) no
C17 C18 . 1.378(3) no
C17 H17 . 0.9300 no
C18 C19 . 1.480(3) no
C19 C21 . 1.380(3) no
C21 C22 . 1.396(4) no
C21 H21 . 0.9300 no
C22 C23 . 1.363(4) no
C22 H22 . 0.9300 no
C23 C24 . 1.376(4) no
C23 H23 . 0.9300 no
C24 H24 . 0.9300 no
C25 C30 . 1.394(3) no
C25 C26 . 1.398(3) no
C26 C27 . 1.373(3) no
C26 H26 . 0.9300 no
C27 C28 . 1.377(4) no
C27 H27 . 0.9300 no
C28 C29 . 1.378(4) no
C28 H28 . 0.9300 no
C29 C30 . 1.381(3) no
C29 H29 . 0.9300 no
C30 H30 . 0.9300 no
C31 C32 . 1.499(3) no
C32 C33 . 1.381(4) no
C32 C37 . 1.386(4) no
C33 C34 . 1.374(3) no
C33 H33 . 0.9300 no
C34 C35 . 1.389(4) no
C34 H34 . 0.9300 no
C35 C36 . 1.391(4) no
C35 C38 . 1.495(3) no
C36 C37 . 1.379(3) no
C36 H36 . 0.9300 no
C37 H37 . 0.9300 no
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
_geom_hbond_publ_flag
O5 H5o O4 . 0.850(10) 1.750(10) 2.594(2) 176(4) yes
O7 H7o O3 1_445 0.840(10) 1.820(10) 2.666(2) 177(4) yes
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_4
_geom_torsion
_geom_torsion_publ_flag
N2 Cu1 O1 C1 . 11.2(6) no
N3 Cu1 O1 C1 . -80.07(18) no
N1 Cu1 O1 C1 . 91.12(18) no
O3 Cu1 O1 C1 . 178.77(17) no
O1 Cu1 O3 C5 . 173.75(16) no
N2 Cu1 O3 C5 . -7.88(16) no
N3 Cu1 O3 C5 . 73.39(16) no
N1 Cu1 O3 C5 . -87.13(16) no
O1 Cu1 N1 C9 . 7.8(2) no
N2 Cu1 N1 C9 . -179.7(2) no
N3 Cu1 N1 C9 . 163.2(2) no
O3 Cu1 N1 C9 . -81.7(2) no
O1 Cu1 N1 C13 . -178.54(16) no
N2 Cu1 N1 C13 . -6.10(16) no
N3 Cu1 N1 C13 . -23.2(3) no
O3 Cu1 N1 C13 . 91.89(16) no
O1 Cu1 N2 C18 . -97.9(6) no
N3 Cu1 N2 C18 . -5.33(16) no
N1 Cu1 N2 C18 . -179.14(17) no
O3 Cu1 N2 C18 . 94.60(16) no
O1 Cu1 N2 C14 . 86.9(6) no
N3 Cu1 N2 C14 . 179.45(17) no
N1 Cu1 N2 C14 . 5.65(16) no
O3 Cu1 N2 C14 . -80.62(17) no
O1 Cu1 N3 C24 . -5.8(2) no
N2 Cu1 N3 C24 . -178.1(2) no
N1 Cu1 N3 C24 . -161.0(2) no
O3 Cu1 N3 C24 . 86.18(19) no
O1 Cu1 N3 C19 . 177.61(15) no
N2 Cu1 N3 C19 . 5.28(15) no
N1 Cu1 N3 C19 . 22.4(3) no
O3 Cu1 N3 C19 . -90.45(15) no
Cu1 O1 C1 O2 . -0.4(3) no
Cu1 O1 C1 C2 . 178.71(15) no
O2 C1 C2 C4 . -13.9(4) no
O1 C1 C2 C4 . 166.9(2) no
O2 C1 C2 C3 . 166.2(3) no
O1 C1 C2 C3 . -12.9(3) no
C4 C2 C3 C4 2_666 -0.7(4) no
C1 C2 C3 C4 2_666 179.2(2) no
C3 C2 C4 C3 2_666 0.7(4) no
C1 C2 C4 C3 2_666 -179.2(2) no
Cu1 O3 C5 O4 . -43.1(3) no
Cu1 O3 C5 C6 . 136.49(15) no
O4 C5 C6 C8 . -15.7(3) no
O3 C5 C6 C8 . 164.61(19) no
O4 C5 C6 C7 . 164.5(2) no
O3 C5 C6 C7 . -15.2(3) no
C8 C6 C7 C8 2_655 -0.5(3) no
C5 C6 C7 C8 2_655 179.23(19) no
C7 C6 C8 C7 2_655 0.5(3) no
C5 C6 C8 C7 2_655 -179.23(19) no
C13 N1 C9 C10 . -0.5(4) no
Cu1 N1 C9 C10 . 172.9(2) no
N1 C9 C10 C11 . 0.5(4) no
C9 C10 C11 C12 . -0.5(4) no
C10 C11 C12 C13 . 0.6(4) no
C9 N1 C13 C12 . 0.5(4) no
Cu1 N1 C13 C12 . -173.64(19) no
C9 N1 C13 C14 . 179.8(2) no
Cu1 N1 C13 C14 . 5.7(2) no
C11 C12 C13 N1 . -0.6(4) no
C11 C12 C13 C14 . -179.8(2) no
C18 N2 C14 C15 . 0.3(3) no
Cu1 N2 C14 C15 . 175.44(17) no
C18 N2 C14 C13 . -179.25(19) no
Cu1 N2 C14 C13 . -4.1(2) no
N1 C13 C14 N2 . -1.3(3) no
C12 C13 C14 N2 . 178.0(2) no
N1 C13 C14 C15 . 179.1(2) no
C12 C13 C14 C15 . -1.6(4) no
N2 C14 C15 C16 . 0.1(3) no
C13 C14 C15 C16 . 179.6(2) no
C14 C15 C16 C17 . -0.3(3) no
C14 C15 C16 C25 . 179.5(2) no
C15 C16 C17 C18 . 0.1(3) no
C25 C16 C17 C18 . -179.7(2) no
C14 N2 C18 C17 . -0.5(3) no
Cu1 N2 C18 C17 . -175.66(16) no
C14 N2 C18 C19 . 179.44(19) no
Cu1 N2 C18 C19 . 4.3(2) no
C16 C17 C18 N2 . 0.3(3) no
C16 C17 C18 C19 . -179.7(2) no
C24 N3 C19 C21 . -0.6(3) no
Cu1 N3 C19 C21 . 176.33(17) no
C24 N3 C19 C18 . 178.56(19) no
Cu1 N3 C19 C18 . -4.5(2) no
N2 C18 C19 N3 . 0.4(3) no
C17 C18 C19 N3 . -179.7(2) no
N2 C18 C19 C21 . 179.5(2) no
C17 C18 C19 C21 . -0.5(4) no
N3 C19 C21 C22 . 0.4(4) no
C18 C19 C21 C22 . -178.6(2) no
C19 C21 C22 C23 . -0.2(4) no
C21 C22 C23 C24 . 0.2(4) no
C19 N3 C24 C23 . 0.6(3) no
Cu1 N3 C24 C23 . -175.95(18) no
C22 C23 C24 N3 . -0.4(4) no
C17 C16 C25 C30 . 23.7(3) no
C15 C16 C25 C30 . -156.1(2) no
C17 C16 C25 C26 . -157.8(2) no
C15 C16 C25 C26 . 22.4(3) no
C30 C25 C26 C27 . -0.7(4) no
C16 C25 C26 C27 . -179.2(2) no
C25 C26 C27 C28 . 0.3(4) no
C26 C27 C28 C29 . 0.2(5) no
C27 C28 C29 C30 . -0.1(5) no
C28 C29 C30 C25 . -0.3(5) no
C26 C25 C30 C29 . 0.7(4) no
C16 C25 C30 C29 . 179.2(2) no
O6 C31 C32 C33 . 169.4(3) no
O5 C31 C32 C33 . -7.3(4) no
O6 C31 C32 C37 . -7.1(4) no
O5 C31 C32 C37 . 176.2(2) no
C37 C32 C33 C34 . 3.3(4) no
C31 C32 C33 C34 . -173.3(2) no
C32 C33 C34 C35 . -1.5(4) no
C33 C34 C35 C36 . -2.0(4) no
C33 C34 C35 C38 . 174.1(2) no
C34 C35 C36 C37 . 3.8(4) no
C38 C35 C36 C37 . -172.1(2) no
C35 C36 C37 C32 . -2.1(4) no
C33 C32 C37 C36 . -1.5(4) no
C31 C32 C37 C36 . 175.2(2) no
C34 C35 C38 O8 . -16.0(4) no
C36 C35 C38 O8 . 159.9(3) no
C34 C35 C38 O7 . 165.0(2) no
C36 C35 C38 O7 . -19.1(4) no
