#------------------------------------------------------------------------------
#$Date: 2020-12-06 10:35:04 +0200 (Sun, 06 Dec 2020) $
#$Revision: 259577 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/16/7241659.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_7241659
loop_
_publ_author_name
'Muddassir, Mohd.'
'Alarifi, Abdullah'
'Afzal, Mohd'
'Alshali, Khulud Abdullah'
'Abduh, Naaser A. Y.'
'Beagan, Abeer'
_publ_section_title
;
 A fluorescent Cu(ii) complex as a dual functional sensor for selective
 and sensitive detection of acetone and Cd(ii) pollutants
;
_journal_issue                   69
_journal_name_full               'RSC Advances'
_journal_page_first              42137
_journal_page_last               42146
_journal_paper_doi               10.1039/D0RA08073J
_journal_volume                  10
_journal_year                    2020
_chemical_formula_moiety         'C15 H28 Cu N6 O2, 2(Cl O4), H2 O'
_chemical_formula_sum            'C15 H30 Cl2 Cu N6 O11'
_chemical_formula_weight         604.89
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-03-26 deposited with the CCDC.	2020-11-02 downloaded from the CCDC.
;
_cell_angle_alpha                62.592(4)
_cell_angle_beta                 68.790(5)
_cell_angle_gamma                68.138(4)
_cell_formula_units_Z            2
_cell_length_a                   10.1667(12)
_cell_length_b                   12.3453(13)
_cell_length_c                   12.6574(15)
_cell_measurement_reflns_used    9979
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.0760
_cell_measurement_theta_min      2.3163
_cell_volume                     1273.5(3)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2016)'
_computing_data_collection       'Apex3 v2018.1-0 (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2016)'
_computing_structure_refinement
;  
SHELXL-2018/3 (Sheldrick, 2015, 2018), 
SHELXLE Rev946 (Hübschle et al., 2011)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker AXS D8 Quest CMOS diffractometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  'Triumph curved graphite crystal'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0961
_diffrn_reflns_av_unetI/netI     0.0616
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            76237
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.627
_diffrn_reflns_theta_min         2.546
_diffrn_source                   'fine focus sealed tube X-ray source'
_diffrn_source_current           '30 mA'
_diffrn_source_voltage           '50 kV'
_exptl_absorpt_coefficient_mu    1.131
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.7103
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.577
_exptl_crystal_description       fragment
_exptl_crystal_F_000             626
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Methanol'
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.799
_refine_diff_density_min         -0.498
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     340
_refine_ls_number_reflns         7831
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0925
_refine_ls_R_factor_gt           0.0503
_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)+(0.0361P)²+1.4274P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0907
_refine_ls_wR_factor_ref         0.1041
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5408
_reflns_number_total             7831
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ra08073j2.cif
_cod_data_source_block           Cu7_1_0m
_cod_database_code               7241659
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.946
_shelx_estimated_absorpt_t_max   0.956
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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_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
C1 C 0.2326(4) 0.0702(3) 0.0691(3) 0.0344(7) Uani 1 1 d . . . . .
H1A H 0.285080 0.127116 -0.004163 0.052 Uiso 1 1 calc R U . . .
H1B H 0.153705 0.118786 0.114585 0.052 Uiso 1 1 calc R U . . .
H1C H 0.191558 0.026913 0.044954 0.052 Uiso 1 1 calc R U . . .
C2 C 0.3348(3) -0.0245(3) 0.1479(2) 0.0221(5) Uani 1 1 d . . . . .
C3 C 0.4097(3) -0.1477(3) 0.1566(3) 0.0287(6) Uani 1 1 d . . . . .
H3 H 0.405562 -0.189995 0.111736 0.034 Uiso 1 1 calc R U . . .
C4 C 0.4899(3) -0.1960(3) 0.2418(3) 0.0252(6) Uani 1 1 d . . . . .
C5 C 0.5918(4) -0.3217(3) 0.2888(3) 0.0379(7) Uani 1 1 d . . . . .
H5A H 0.550321 -0.387996 0.301482 0.057 Uiso 1 1 calc R U . . .
H5B H 0.606244 -0.334310 0.366500 0.057 Uiso 1 1 calc R U . . .
H5C H 0.685622 -0.325196 0.229082 0.057 Uiso 1 1 calc R U . . .
C6 C 0.3142(3) 0.4154(3) -0.0062(2) 0.0262(6) Uani 1 1 d . . . . .
H6A H 0.339387 0.468406 -0.093003 0.039 Uiso 1 1 calc R U . . .
H6B H 0.257526 0.468931 0.041192 0.039 Uiso 1 1 calc R U . . .
H6C H 0.256385 0.361266 0.004686 0.039 Uiso 1 1 calc R U . . .
C7 C 0.4504(3) 0.3355(2) 0.0373(2) 0.0184(5) Uani 1 1 d . . . . .
C8 C 0.5920(3) 0.3500(2) -0.0185(2) 0.0220(5) Uani 1 1 d . . . . .
H8 H 0.622021 0.416006 -0.091825 0.026 Uiso 1 1 calc R U . . .
C9 C 0.6800(3) 0.2495(3) 0.0543(2) 0.0236(5) Uani 1 1 d . . . . .
C10 C 0.8401(3) 0.2129(3) 0.0436(3) 0.0391(8) Uani 1 1 d . . . . .
H10A H 0.885988 0.143879 0.013650 0.059 Uiso 1 1 calc R U . . .
H10B H 0.858764 0.185251 0.124024 0.059 Uiso 1 1 calc R U . . .
H10C H 0.880766 0.285404 -0.013841 0.059 Uiso 1 1 calc R U . . .
C11 C -0.0393(3) 0.3883(3) 0.2076(3) 0.0310(6) Uani 1 1 d . . . . .
H11A H -0.024787 0.440272 0.119991 0.046 Uiso 1 1 calc R U . . .
H11B H -0.141110 0.414100 0.248628 0.046 Uiso 1 1 calc R U . . .
H11C H -0.015625 0.299560 0.219362 0.046 Uiso 1 1 calc R U . . .
C12 C 0.0574(3) 0.4051(2) 0.2606(2) 0.0215(5) Uani 1 1 d . . . . .
C13 C 0.0418(3) 0.5081(2) 0.2864(3) 0.0269(6) Uani 1 1 d . . . . .
H13 H -0.035983 0.582042 0.276244 0.032 Uiso 1 1 calc R U . . .
C14 C 0.1610(3) 0.4818(2) 0.3296(2) 0.0230(5) Uani 1 1 d . . . . .
C15 C 0.2050(4) 0.5522(3) 0.3753(3) 0.0367(7) Uani 1 1 d . . . . .
H15A H 0.206772 0.637095 0.313331 0.055 Uiso 1 1 calc R U . . .
H15B H 0.302239 0.507610 0.391599 0.055 Uiso 1 1 calc R U . . .
H15C H 0.134989 0.558155 0.450853 0.055 Uiso 1 1 calc R U . . .
N1 N 0.3684(2) 0.00196(19) 0.22476(19) 0.0180(4) Uani 1 1 d . . . . .
N2 N 0.4631(2) -0.10380(19) 0.28100(19) 0.0197(4) Uani 1 1 d . . . . .
H2 H 0.502163 -0.111106 0.336395 0.024 Uiso 1 1 calc R U . . .
N3 N 0.4497(2) 0.23159(19) 0.14005(19) 0.0174(4) Uani 1 1 d . . . . .
N4 N 0.5914(2) 0.1803(2) 0.1478(2) 0.0215(5) Uani 1 1 d . . . . .
H4 H 0.621554 0.110251 0.206941 0.026 Uiso 1 1 calc R U . . .
N5 N 0.1806(2) 0.31840(19) 0.28693(19) 0.0174(4) Uani 1 1 d . . . . .
N6 N 0.2421(2) 0.36878(19) 0.32673(19) 0.0191(4) Uani 1 1 d . . . . .
H6 H 0.326018 0.331414 0.348286 0.023 Uiso 1 1 calc R U . . .
O1 O 0.1091(2) 0.09479(18) 0.35828(19) 0.0261(4) Uani 1 1 d D . . . .
H1D H 0.113(4) 0.0182(18) 0.380(3) 0.039 Uiso 1 1 d D U . . .
H1E H 0.048(3) 0.123(3) 0.411(3) 0.039 Uiso 1 1 d D U . . .
O2 O 0.3860(2) 0.06254(17) 0.42398(17) 0.0215(4) Uani 1 1 d D . . . .
H2A H 0.415(3) 0.097(3) 0.447(3) 0.032 Uiso 1 1 d D U . . .
H2B H 0.343(3) 0.015(3) 0.484(2) 0.032 Uiso 1 1 d D U . . .
O3 O 0.0964(2) -0.15037(19) 0.45188(19) 0.0271(4) Uani 1 1 d D . . . .
H3A H 0.074(4) -0.159(3) 0.400(3) 0.041 Uiso 1 1 d D U . . .
H3B H 0.170(3) -0.207(3) 0.471(3) 0.041 Uiso 1 1 d D U . . .
O4 O 0.9757(3) -0.0985(3) 0.2624(2) 0.0581(7) Uani 1 1 d . . . . .
O5 O 0.7193(2) -0.05546(18) 0.32265(18) 0.0325(5) Uani 1 1 d . . . . .
O6 O 0.8489(3) -0.1643(2) 0.1916(2) 0.0465(6) Uani 1 1 d . . . . .
O7 O 0.8605(3) -0.2601(2) 0.3968(2) 0.0516(7) Uani 1 1 d . . . . .
O8 O 0.4779(2) 0.23670(18) 0.46153(17) 0.0253(4) Uani 1 1 d . . . . .
O9 O 0.7257(2) 0.1623(2) 0.3801(2) 0.0366(5) Uani 1 1 d . . . . .
O10 O 0.6539(2) 0.32473(18) 0.45218(19) 0.0297(4) Uani 1 1 d . . . . .
O11 O 0.5947(3) 0.3648(2) 0.27242(19) 0.0429(6) Uani 1 1 d . . . . .
Cu1 Cu 0.28692(3) 0.15679(3) 0.26271(3) 0.01527(8) Uani 1 1 d . . . . .
Cl1 Cl 0.85225(7) -0.14470(6) 0.29257(6) 0.02292(14) Uani 1 1 d . . . . .
Cl2 Cl 0.61502(7) 0.27278(6) 0.39006(6) 0.02237(13) Uani 1 1 d . . . . .
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'
Cl Cl 0.1484 0.1585 '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
_geom_angle_publ_flag
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C3 109.2(2) . . ?
N1 C2 C1 121.5(2) . . ?
C3 C2 C1 129.3(2) . . ?
C4 C3 C2 107.0(2) . . ?
C4 C3 H3 126.5 . . ?
C2 C3 H3 126.5 . . ?
N2 C4 C3 106.1(2) . . ?
N2 C4 C5 122.3(3) . . ?
C3 C4 C5 131.6(3) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C7 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N3 C7 C8 110.1(2) . . ?
N3 C7 C6 121.5(2) . . ?
C8 C7 C6 128.4(2) . . ?
C9 C8 C7 106.3(2) . . ?
C9 C8 H8 126.9 . . ?
C7 C8 H8 126.9 . . ?
N4 C9 C8 106.3(2) . . ?
N4 C9 C10 121.8(3) . . ?
C8 C9 C10 131.9(3) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N5 C12 C13 109.7(2) . . ?
N5 C12 C11 122.1(2) . . ?
C13 C12 C11 128.1(2) . . ?
C14 C13 C12 106.6(2) . . ?
C14 C13 H13 126.7 . . ?
C12 C13 H13 126.7 . . ?
N6 C14 C13 105.9(2) . . ?
N6 C14 C15 121.6(2) . . ?
C13 C14 C15 132.5(3) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C2 N1 N2 105.8(2) . . ?
C2 N1 Cu1 128.35(17) . . ?
N2 N1 Cu1 125.62(16) . . ?
C4 N2 N1 111.8(2) . . ?
C4 N2 H2 124.1 . . ?
N1 N2 H2 124.1 . . ?
C7 N3 N4 105.4(2) . . ?
C7 N3 Cu1 131.08(17) . . ?
N4 N3 Cu1 123.53(15) . . ?
C9 N4 N3 111.9(2) . . ?
C9 N4 H4 124.0 . . ?
N3 N4 H4 124.0 . . ?
C12 N5 N6 105.2(2) . . ?
C12 N5 Cu1 134.20(18) . . ?
N6 N5 Cu1 120.18(15) . . ?
C14 N6 N5 112.5(2) . . ?
C14 N6 H6 123.7 . . ?
N5 N6 H6 123.7 . . ?
Cu1 O1 H1D 120(2) . . ?
Cu1 O1 H1E 121(2) . . ?
H1D O1 H1E 110(3) . . ?
Cu1 O2 H2A 125(2) . . ?
Cu1 O2 H2B 115(2) . . ?
H2A O2 H2B 106(3) . . ?
H3A O3 H3B 109(3) . . ?
O1 Cu1 N1 86.83(8) . . ?
O1 Cu1 N5 88.65(8) . . ?
N1 Cu1 N5 170.70(8) . . ?
O1 Cu1 N3 169.34(9) . . ?
N1 Cu1 N3 91.93(8) . . ?
N5 Cu1 N3 91.01(8) . . ?
O1 Cu1 O2 92.95(8) . . ?
N1 Cu1 O2 91.30(8) . . ?
N5 Cu1 O2 97.05(8) . . ?
N3 Cu1 O2 97.66(8) . . ?
O6 Cl1 O4 109.70(16) . . ?
O6 Cl1 O7 110.15(16) . . ?
O4 Cl1 O7 109.34(17) . . ?
O6 Cl1 O5 109.05(13) . . ?
O4 Cl1 O5 110.44(16) . . ?
O7 Cl1 O5 108.16(13) . . ?
O11 Cl2 O9 111.22(15) . . ?
O11 Cl2 O10 110.09(13) . . ?
O9 Cl2 O10 109.59(13) . . ?
O11 Cl2 O8 108.41(12) . . ?
O9 Cl2 O8 108.45(12) . . ?
O10 Cl2 O8 109.03(12) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.488(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 N1 1.336(3) . ?
C2 C3 1.397(4) . ?
C3 C4 1.367(4) . ?
C3 H3 0.9500 . ?
C4 N2 1.344(3) . ?
C4 C5 1.494(4) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.492(4) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 N3 1.342(3) . ?
C7 C8 1.395(4) . ?
C8 C9 1.380(4) . ?
C8 H8 0.9500 . ?
C9 N4 1.347(3) . ?
C9 C10 1.490(4) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.488(4) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 N5 1.342(3) . ?
C12 C13 1.395(4) . ?
C13 C14 1.377(4) . ?
C13 H13 0.9500 . ?
C14 N6 1.341(3) . ?
C14 C15 1.493(4) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
N1 N2 1.358(3) . ?
N1 Cu1 1.987(2) . ?
N2 H2 0.8800 . ?
N3 N4 1.361(3) . ?
N3 Cu1 1.991(2) . ?
N4 H4 0.8800 . ?
N5 N6 1.356(3) . ?
N5 Cu1 1.990(2) . ?
N6 H6 0.8800 . ?
O1 Cu1 1.9784(19) . ?
O1 H1D 0.844(18) . ?
O1 H1E 0.837(18) . ?
O2 Cu1 2.2278(18) . ?
O2 H2A 0.798(18) . ?
O2 H2B 0.809(17) . ?
O3 H3A 0.823(18) . ?
O3 H3B 0.831(18) . ?
O4 Cl1 1.425(2) . ?
O5 Cl1 1.446(2) . ?
O6 Cl1 1.420(2) . ?
O7 Cl1 1.427(2) . ?
O8 Cl2 1.4625(19) . ?
O9 Cl2 1.434(2) . ?
O10 Cl2 1.437(2) . ?
O11 Cl2 1.429(2) . ?
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
N2 H2 O2 0.88 2.56 3.050(3) 115.7 . yes
N2 H2 O5 0.88 2.47 3.141(3) 133.0 . yes
N2 H2 O8 0.88 2.34 3.071(3) 140.5 2_656 yes
N4 H4 O5 0.88 2.02 2.897(3) 171.0 . yes
N6 H6 O8 0.88 2.13 2.967(3) 159.7 . yes
O1 H1D O3 0.844(18) 1.896(19) 2.731(3) 170(3) . yes
O1 H1E O3 0.837(18) 1.902(19) 2.725(3) 167(3) 2_556 yes
O2 H2A O8 0.798(18) 2.14(2) 2.912(3) 163(3) . yes
O2 H2B O5 0.809(17) 2.53(3) 2.961(3) 115(3) 2_656 yes
O2 H2B O9 0.809(17) 2.24(2) 3.019(3) 161(3) 2_656 yes
O3 H3A O4 0.823(18) 2.03(2) 2.793(3) 154(3) 1_455 yes
O3 H3B O10 0.831(18) 2.07(2) 2.882(3) 165(3) 2_656 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
_geom_torsion_publ_flag
N1 C2 C3 C4 0.2(3) . . . . ?
C1 C2 C3 C4 180.0(3) . . . . ?
C2 C3 C4 N2 -0.2(3) . . . . ?
C2 C3 C4 C5 -179.3(3) . . . . ?
N3 C7 C8 C9 0.4(3) . . . . ?
C6 C7 C8 C9 -177.4(3) . . . . ?
C7 C8 C9 N4 0.1(3) . . . . ?
C7 C8 C9 C10 -179.8(3) . . . . ?
N5 C12 C13 C14 0.2(3) . . . . ?
C11 C12 C13 C14 -177.7(3) . . . . ?
C12 C13 C14 N6 0.8(3) . . . . ?
C12 C13 C14 C15 -178.2(3) . . . . ?
C3 C2 N1 N2 -0.1(3) . . . . ?
C1 C2 N1 N2 -179.9(2) . . . . ?
C3 C2 N1 Cu1 -175.31(18) . . . . ?
C1 C2 N1 Cu1 4.9(4) . . . . ?
C3 C4 N2 N1 0.2(3) . . . . ?
C5 C4 N2 N1 179.4(3) . . . . ?
C2 N1 N2 C4 -0.1(3) . . . . ?
Cu1 N1 N2 C4 175.33(18) . . . . ?
C8 C7 N3 N4 -0.7(3) . . . . ?
C6 C7 N3 N4 177.2(2) . . . . ?
C8 C7 N3 Cu1 179.48(17) . . . . ?
C6 C7 N3 Cu1 -2.5(4) . . . . ?
C8 C9 N4 N3 -0.5(3) . . . . ?
C10 C9 N4 N3 179.4(3) . . . . ?
C7 N3 N4 C9 0.8(3) . . . . ?
Cu1 N3 N4 C9 -179.40(17) . . . . ?
C13 C12 N5 N6 -1.1(3) . . . . ?
C11 C12 N5 N6 176.9(2) . . . . ?
C13 C12 N5 Cu1 -173.59(19) . . . . ?
C11 C12 N5 Cu1 4.4(4) . . . . ?
C13 C14 N6 N5 -1.6(3) . . . . ?
C15 C14 N6 N5 177.5(2) . . . . ?
C12 N5 N6 C14 1.7(3) . . . . ?
Cu1 N5 N6 C14 175.45(17) . . . . ?
