#------------------------------------------------------------------------------
#$Date: 2021-05-19 16:09:32 +0300 (Wed, 19 May 2021) $
#$Revision: 265329 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/26/1562683.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_1562683
loop_
_publ_author_name
'Nour Dissem'
'Prabhjyot Kaur'
'Love Karan Rana'
'Thierry Maris'
'Adam Duong'
_publ_section_title
;
 Synthesis, characterization and Hirshfeld surface analysis of a
 mixed-ligand copper (II) coordination polymer from
 1,4,8,11-tetraazacyclotetradecane and pyromellitic dianhydride
;
_journal_name_full               'Transition Metal Chemistry'
_journal_page_first              283
_journal_page_last               290
_journal_paper_doi               10.1007/s11243-020-00444-2
_journal_volume                  46
_journal_year                    2021
_chemical_formula_moiety         'C30 H36 Cu2 N4 O18, H2 O'
_chemical_formula_sum            'C30 H38 Cu2 N4 O19'
_chemical_formula_weight         885.72
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-I 2y'
_space_group_name_H-M_alt        'I 1 2/m 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2021-01-08
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_cell_angle_alpha                90
_cell_angle_beta                 100.916(1)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.8717(8)
_cell_length_b                   18.8801(1)
_cell_length_c                   9.9362(5)
_cell_measurement_reflns_used    9913
_cell_measurement_temperature    150
_cell_measurement_theta_max      60.691
_cell_measurement_theta_min      4.075
_cell_volume                     1634.19(17)
_computing_cell_refinement
;
SAINT (2013) V8.38A; Integration Software for Single Crystal Data.
Bruker AXS Inc., Madison, WI 53719-1173.
;
_computing_data_collection
;
APEX 2 (2013) Bruker AXS Inc., Madison, WI 53719-1173.
;
_computing_data_reduction
;
SAINT (2013) V8.38A; Integration Software for Single Crystal Data.
Bruker AXS Inc., Madison, WI 53719-1173.
;
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_diffrn_ambient_temperature      150
_diffrn_detector                 'CMOS Area detector'
_diffrn_detector_area_resol_mean 10.24
_diffrn_detector_type            'Bruker Photon 100 CMOS Detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker Venture Metaljet'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_collimation    'Focusing mirrors'
_diffrn_radiation_monochromator  'Helios MX Mirror Optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_av_unetI/netI     0.0241
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            12066
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         60.659
_diffrn_reflns_theta_min         4.074
_diffrn_source                   'Metal Jet'
_diffrn_source_target            Ga
_diffrn_source_type              'Gallium Liquid Metal Jet Source'
_exptl_absorpt_coefficient_mu    7.584
_exptl_absorpt_correction_T_max  0.2103
_exptl_absorpt_correction_T_min  0.0995
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0957 before and 0.0593 after correction.
The Ratio of minimum to maximum transmission is 0.4731.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light pink'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.800
_exptl_crystal_description       Block
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.863
_refine_diff_density_min         -0.551
_refine_diff_density_rms         0.122
_refine_ls_extinction_coef       0.0252(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         1946
_refine_ls_number_restraints     133
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0443
_refine_ls_R_factor_gt           0.0441
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0738P)²+2.2900P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1168
_refine_ls_wR_factor_ref         0.1171
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1913
_reflns_number_total             1946
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ada1682.cif
_cod_data_source_block           ada1682
_cod_original_cell_volume        1634.18(19)
_cod_database_code               1562683
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y, -z'
3 'x+1/2, y+1/2, z+1/2'
4 '-x+1/2, y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x, -y, z'
7 '-x+1/2, -y+1/2, -z+1/2'
8 'x+1/2, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 1.500000 0.000000 0.500000 0.0190(2) Uani 1 4 d S T P . .
O1 O 1.2876(3) 0.000000 0.6115(2) 0.0327(5) Uani 1 2 d S T P B .
H1A H 1.279382 0.041540 0.649623 0.049 Uiso 0.5 1 d R U P . .
H1B H 1.304184 -0.029559 0.681306 0.049 Uiso 0.5 1 d R U P . .
O2 O 1.61271(17) 0.07644(8) 0.61728(15) 0.0279(4) Uani 1 1 d . . . . .
O3 O 1.42626(19) 0.12481(9) 0.71251(19) 0.0360(4) Uani 1 1 d . . . . .
O4 O 1.8238(3) 0.30118(10) 0.41424(19) 0.0464(5) Uani 1 1 d . . . . .
H4 H 1.844553 0.329319 0.354832 0.070 Uiso 1 1 calc R U . . .
O5 O 1.8250(3) 0.40059(9) 0.5393(2) 0.0446(5) Uani 1 1 d . . . . .
C1 C 1.5575(2) 0.12427(11) 0.6839(2) 0.0260(4) Uani 1 1 d . . . . .
C2 C 1.6605(2) 0.18808(11) 0.7222(2) 0.0257(4) Uani 1 1 d . . . . .
C3 C 1.6945(2) 0.22965(11) 0.6157(2) 0.0277(4) Uani 1 1 d . . . . .
H3 H 1.657429 0.215758 0.523511 0.033 Uiso 1 1 calc R U . . .
C4 C 1.7819(2) 0.29132(11) 0.6424(2) 0.0273(4) Uani 1 1 d . . . . .
C5 C 1.8105(3) 0.33652(12) 0.5246(2) 0.0327(5) Uani 1 1 d . . . . .
Cu2 Cu 1.000000 0.000000 0.500000 0.0301(2) Uani 1 4 d DS T P . .
O6 O 1.9146(8) 0.5139(4) 0.3959(6) 0.034(2) Uani 0.25 1 d G . P A -2
H6A H 1.929445 0.476080 0.446776 0.051 Uiso 0.25 1 d G U P A -2
H6B H 2.004676 0.533599 0.405696 0.051 Uiso 0.25 1 d G U P A -2
N1A N 0.9477(15) 0.0863(4) 0.6011(10) 0.0328(14) Uani 0.25 1 d D U P B -1
H1AA H 0.834221 0.094009 0.586869 0.039 Uiso 0.25 1 calc R U P B -1
C1A C 1.0263(17) 0.1468(7) 0.5504(10) 0.0317(14) Uani 0.25 1 d D U P B -1
H1AB H 1.138773 0.144232 0.582832 0.038 Uiso 0.25 1 calc R U P B -1
H1AC H 0.987974 0.192479 0.579550 0.038 Uiso 0.25 1 calc R U P B -1
C2A C 0.9841(17) 0.1376(7) 0.3953(10) 0.0311(14) Uani 0.25 1 d D U P B -1
H2AA H 0.871496 0.141909 0.365645 0.037 Uiso 0.25 1 calc R U P B -1
H2AB H 1.032947 0.175654 0.349974 0.037 Uiso 0.25 1 calc R U P B -1
N2A N 1.0347(17) 0.0680(4) 0.3527(9) 0.0304(13) Uani 0.25 1 d D U P B -1
H2A H 1.139140 0.068450 0.368351 0.036 Uiso 0.25 1 d R U P B -1
C3A C 0.9808(11) 0.0438(5) 0.2104(11) 0.0296(13) Uani 0.25 1 d D U P B -1
H3AA H 0.992779 0.082479 0.145954 0.035 Uiso 0.25 1 calc R U P B -1
H3AB H 0.870634 0.031310 0.196887 0.035 Uiso 0.25 1 calc R U P B -1
C4A C 1.0732(11) -0.0206(5) 0.1810(12) 0.0304(14) Uani 0.25 1 d D U P B -1
H4AA H 1.183148 -0.014772 0.222422 0.037 Uiso 0.25 1 calc R U P B -1
H4AB H 1.063574 -0.027839 0.081093 0.037 Uiso 0.25 1 calc R U P B -1
C5A C 1.0035(14) -0.0826(7) 0.2463(11) 0.0314(14) Uani 0.25 1 d D U P B -1
H5AA H 0.890716 -0.080289 0.216114 0.038 Uiso 0.25 1 calc R U P B -1
H5AB H 1.038629 -0.126864 0.208600 0.038 Uiso 0.25 1 calc R U P B -1
N3A N 1.0365(16) -0.0884(3) 0.3972(10) 0.0315(13) Uani 0.25 1 d D U P B -1
H3A H 1.132528 -0.096139 0.443211 0.038 Uiso 0.25 1 d R U P B -1
C6A C 0.990(2) -0.1476(6) 0.4774(10) 0.0322(14) Uani 0.25 1 d D U P B -1
H6AA H 1.042538 -0.191355 0.456481 0.039 Uiso 0.25 1 calc R U P B -1
H6AB H 0.878037 -0.155228 0.449529 0.039 Uiso 0.25 1 calc R U P B -1
C7A C 1.0286(17) -0.1338(7) 0.6313(11) 0.0333(14) Uani 0.25 1 d D U P B -1
H7AA H 0.987681 -0.171784 0.682868 0.040 Uiso 0.25 1 calc R U P B -1
H7AB H 1.140911 -0.130104 0.663836 0.040 Uiso 0.25 1 calc R U P B -1
N4A N 0.9521(17) -0.0656(5) 0.6463(10) 0.0341(14) Uani 0.25 1 d D U P B -1
H4A H 0.839229 -0.074969 0.622970 0.041 Uiso 0.25 1 calc R U P B -1
C8A C 0.9879(15) -0.0509(6) 0.7948(12) 0.0351(14) Uani 0.25 1 d D U P B -1
H8AA H 1.096205 -0.062941 0.832569 0.042 Uiso 0.25 1 calc R U P B -1
H8AB H 0.921151 -0.079587 0.842933 0.042 Uiso 0.25 1 calc R U P B -1
C9A C 0.9599(15) 0.0278(5) 0.8144(15) 0.0354(15) Uani 0.25 1 d D U P B -1
H9AA H 0.992027 0.036003 0.914181 0.042 Uiso 0.25 1 calc R U P B -1
H9AB H 0.846879 0.033192 0.794566 0.042 Uiso 0.25 1 calc R U P B -1
C10A C 1.0200(15) 0.0919(7) 0.7473(11) 0.0345(14) Uani 0.25 1 d D U P B -1
H10A H 0.989908 0.136538 0.787290 0.041 Uiso 0.25 1 calc R U P B -1
H10B H 1.133288 0.090312 0.758930 0.041 Uiso 0.25 1 calc R U P B -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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'
Cu Cu -2.7968 3.6874 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 '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
O1 Cu1 O1 180.0 5_856 .
O2 Cu1 O1 94.70(6) 6 .
O2 Cu1 O1 85.30(6) 6 5_856
O2 Cu1 O1 94.70(6) 5_856 5_856
O2 Cu1 O1 85.30(6) 5_856 .
O2 Cu1 O1 94.70(6) . .
O2 Cu1 O1 85.30(6) . 5_856
O2 Cu1 O1 94.70(6) 2_856 5_856
O2 Cu1 O1 85.30(6) 2_856 .
O2 Cu1 O2 180.0 6 2_856
O2 Cu1 O2 180.00(9) 5_856 .
O2 Cu1 O2 87.62(9) 6 5_856
O2 Cu1 O2 92.38(9) 5_856 2_856
O2 Cu1 O2 87.62(9) . 2_856
O2 Cu1 O2 92.38(9) 6 .
Cu1 O1 H1A 109.9 . .
Cu1 O1 H1A 109.9(7) . 6
Cu1 O1 H1B 109.9(11) . 6
Cu1 O1 H1B 109.9 . .
Cu1 O1 Cu2 127.63(10) . .
H1A O1 H1A 126.1 . 6
H1A O1 H1B 27.3 . 6
H1A O1 H1B 103.9 6 6
H1A O1 H1B 103.9 . .
H1B O1 H1A 27.3 . 6
H1B O1 H1B 78.7 . 6
Cu2 O1 H1A 92(2) . 6
Cu2 O1 H1A 91.6 . .
Cu2 O1 H1B 110.0 . .
Cu2 O1 H1B 110.0(8) . 6
C1 O2 Cu1 128.08(13) . .
C5 O4 H4 109.5 . .
O2 C1 C2 114.98(18) . .
O3 C1 O2 126.26(19) . .
O3 C1 C2 118.63(18) . .
C3 C2 C1 117.56(19) . .
C3 C2 C4 118.71(19) . 7_856
C4 C2 C1 123.69(19) 7_856 .
C2 C3 H3 119.4 . .
C2 C3 C4 121.15(19) . .
C4 C3 H3 119.4 . .
C2 C4 C5 120.26(19) 7_856 .
C3 C4 C2 120.13(19) . 7_856
C3 C4 C5 119.59(19) . .
O4 C5 C4 114.7(2) . .
O5 C5 O4 125.5(2) . .
O5 C5 C4 119.8(2) . .
N1A Cu2 O1 95.1(4) . .
N1A Cu2 N2A 85.9(4) . .
N1A Cu2 N3A 175.9(7) . .
N1A Cu2 N4A 92.1(5) . .
N2A Cu2 O1 92.1(4) . .
N2A Cu2 N3A 95.6(4) . .
N2A Cu2 N4A 176.5(8) . .
N3A Cu2 O1 88.7(4) . .
N4A Cu2 O1 91.0(4) . .
N4A Cu2 N3A 86.2(5) . .
H6A O6 H6B 104.5 . .
Cu2 N1A H1AA 111.6 . .
C1A N1A Cu2 106.7(8) . .
C1A N1A H1AA 111.6 . .
C10A N1A Cu2 116.7(9) . .
C10A N1A H1AA 111.6 . .
C10A N1A C1A 97.8(9) . .
N1A C1A H1AB 111.3 . .
N1A C1A H1AC 111.3 . .
N1A C1A C2A 102.4(11) . .
H1AB C1A H1AC 109.2 . .
C2A C1A H1AB 111.3 . .
C2A C1A H1AC 111.3 . .
C1A C2A H2AA 109.4 . .
C1A C2A H2AB 109.4 . .
H2AA C2A H2AB 108.0 . .
N2A C2A C1A 111.2(10) . .
N2A C2A H2AA 109.4 . .
N2A C2A H2AB 109.4 . .
Cu2 N2A H2A 99.9 . .
C2A N2A Cu2 105.2(7) . .
C2A N2A H2A 107.3 . .
C3A N2A Cu2 115.6(7) . .
C3A N2A C2A 119.3(9) . .
C3A N2A H2A 107.5 . .
N2A C3A H3AA 109.7 . .
N2A C3A H3AB 109.7 . .
N2A C3A C4A 110.0(10) . .
H3AA C3A H3AB 108.2 . .
C4A C3A H3AA 109.7 . .
C4A C3A H3AB 109.7 . .
C3A C4A H4AA 110.8 . .
C3A C4A H4AB 110.8 . .
C3A C4A C5A 104.8(9) . .
H4AA C4A H4AB 108.9 . .
C5A C4A H4AA 110.8 . .
C5A C4A H4AB 110.8 . .
C4A C5A H5AA 107.8 . .
C4A C5A H5AB 107.8 . .
H5AA C5A H5AB 107.1 . .
N3A C5A C4A 118.1(10) . .
N3A C5A H5AA 107.8 . .
N3A C5A H5AB 107.8 . .
Cu2 N3A H3A 96.0 . .
C5A N3A Cu2 115.7(8) . .
C5A N3A H3A 121.0 . .
C5A N3A C6A 125.6(9) . .
C6A N3A Cu2 105.4(7) . .
C6A N3A H3A 86.4 . .
N3A C6A H6AA 109.1 . .
N3A C6A H6AB 109.1 . .
N3A C6A C7A 112.3(10) . .
H6AA C6A H6AB 107.9 . .
C7A C6A H6AA 109.1 . .
C7A C6A H6AB 109.1 . .
C6A C7A H7AA 111.1 . .
C6A C7A H7AB 111.1 . .
H7AA C7A H7AB 109.1 . .
N4A C7A C6A 103.3(10) . .
N4A C7A H7AA 111.1 . .
N4A C7A H7AB 111.1 . .
Cu2 N4A H4A 106.3 . .
C7A N4A Cu2 107.4(8) . .
C7A N4A H4A 106.3 . .
C7A N4A C8A 104.4(8) . .
C8A N4A Cu2 124.8(9) . .
C8A N4A H4A 106.3 . .
N4A C8A H8AA 110.2 . .
N4A C8A H8AB 110.2 . .
N4A C8A C9A 107.6(12) . .
H8AA C8A H8AB 108.5 . .
C9A C8A H8AA 110.2 . .
C9A C8A H8AB 110.2 . .
C8A C9A H9AA 104.9 . .
C8A C9A H9AB 104.9 . .
C8A C9A C10A 129.6(14) . .
H9AA C9A H9AB 105.8 . .
C10A C9A H9AA 104.9 . .
C10A C9A H9AB 104.9 . .
N1A C10A C9A 104.5(10) . .
N1A C10A H10A 110.8 . .
N1A C10A H10B 110.8 . .
C9A C10A H10A 110.8 . .
C9A C10A H10B 110.8 . .
H10A C10A H10B 108.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 2.360(2) .
Cu1 O1 2.360(2) 5_856
Cu1 O2 1.9998(14) 6
Cu1 O2 1.9998(14) 5_856
Cu1 O2 1.9998(14) .
Cu1 O2 1.9998(14) 2_856
O1 H1A 0.88(3) 6
O1 H1A 0.8800 .
O1 H1B 0.8806 .
O1 H1B 0.88(5) 6
O1 Cu2 2.582(2) .
O2 C1 1.271(3) .
O3 C1 1.250(3) .
O4 H4 0.8400 .
O4 C5 1.308(3) .
O5 C5 1.222(3) .
C1 C2 1.516(3) .
C2 C3 1.395(3) .
C2 C4 1.401(3) 7_856
C3 H3 0.9500 .
C3 C4 1.397(3) .
C4 C5 1.508(3) .
Cu2 N1A 2.015(3) .
Cu2 N2A 2.015(3) .
Cu2 N3A 2.015(3) .
Cu2 N4A 2.015(3) .
O6 H6A 0.8701 .
O6 H6B 0.8703 .
N1A H1AA 1.0000 .
N1A C1A 1.476(4) .
N1A C10A 1.476(4) .
C1A H1AB 0.9900 .
C1A H1AC 0.9900 .
C1A C2A 1.525(5) .
C2A H2AA 0.9900 .
C2A H2AB 0.9900 .
C2A N2A 1.476(4) .
N2A H2A 0.9100 .
N2A C3A 1.476(4) .
C3A H3AA 0.9900 .
C3A H3AB 0.9900 .
C3A C4A 1.525(5) .
C4A H4AA 0.9900 .
C4A H4AB 0.9900 .
C4A C5A 1.525(5) .
C5A H5AA 0.9900 .
C5A H5AB 0.9900 .
C5A N3A 1.476(4) .
N3A H3A 0.8990 .
N3A C6A 1.476(4) .
C6A H6AA 0.9900 .
C6A H6AB 0.9900 .
C6A C7A 1.525(5) .
C7A H7AA 0.9900 .
C7A H7AB 0.9900 .
C7A N4A 1.476(4) .
N4A H4A 1.0000 .
N4A C8A 1.476(4) .
C8A H8AA 0.9900 .
C8A H8AB 0.9900 .
C8A C9A 1.525(5) .
C9A H9AA 0.9900 .
C9A H9AB 0.9900 .
C9A C10A 1.525(5) .
C10A H10A 0.9900 .
C10A H10B 0.9900 .
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
_geom_hbond_publ_flag
O1 H1A O3 0.88 2.06 2.758(2) 135.3 . yes
O1 H1B O3 0.88 2.09 2.758(2) 131.8 6 yes
O1 H1B O6 0.88 2.32 2.849(7) 118.6 3_445 yes
O1 H1B O6 0.88 2.19 2.849(7) 131.1 8_455 yes
O4 H4 O3 0.84 1.91 2.736(2) 165.8 8_554 yes
N1A H1AA O2 1.00 2.07 3.012(13) 156.0 1_455 yes
N2A H2A O2 0.91 2.18 3.090(15) 173.1 2_856 yes
N3A H3A O2 0.90 2.47 3.150(14) 132.3 5_856 yes
N4A H4A O2 1.00 2.00 2.977(14) 165.0 6_455 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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
Cu1 O2 C1 O3 15.8(3) . . . .
Cu1 O2 C1 C2 -159.95(14) . . . .
O2 C1 C2 C3 64.1(3) . . . .
O2 C1 C2 C4 -118.2(2) . . . 7_856
O3 C1 C2 C3 -111.9(2) . . . .
O3 C1 C2 C4 65.7(3) . . . 7_856
C1 C2 C3 C4 176.71(19) . . . .
C2 C3 C4 C2 1.0(4) . . . 7_856
C2 C3 C4 C5 -177.4(2) . . . .
C2 C4 C5 O4 147.5(2) 7_856 . . .
C2 C4 C5 O5 -29.7(3) 7_856 . . .
C3 C4 C5 O4 -34.1(3) . . . .
C3 C4 C5 O5 148.7(2) . . . .
C4 C2 C3 C4 -1.0(3) 7_856 . . .
Cu2 N1A C1A C2A 48.3(11) . . . .
Cu2 N1A C10A C9A -62.2(13) . . . .
Cu2 N2A C3A C4A -65.2(11) . . . .
Cu2 N3A C6A C7A -35.8(15) . . . .
Cu2 N4A C8A C9A 38.0(16) . . . .
N1A C1A C2A N2A -58.2(13) . . . .
C1A N1A C10A C9A -175.3(11) . . . .
C1A C2A N2A Cu2 37.4(15) . . . .
C1A C2A N2A C3A 169.2(9) . . . .
C2A N2A C3A C4A 167.7(12) . . . .
N2A C3A C4A C5A 79.0(10) . . . .
C3A C4A C5A N3A -73.3(13) . . . .
C4A C5A N3A Cu2 50.4(15) . . . .
C4A C5A N3A C6A -174.7(12) . . . .
C5A N3A C6A C7A -174.4(13) . . . .
N3A C6A C7A N4A 55.3(16) . . . .
C6A C7A N4A Cu2 -45.6(14) . . . .
C6A C7A N4A C8A -180.0(11) . . . .
C7A N4A C8A C9A 161.7(13) . . . .
N4A C8A C9A C10A -51.8(19) . . . .
C8A C9A C10A N1A 65.9(17) . . . .
C10A N1A C1A C2A 169.3(10) . . . .

_cod_database_fobs_code 1562683
