#------------------------------------------------------------------------------
#$Date: 2022-11-11 04:22:00 +0200 (Fri, 11 Nov 2022) $
#$Revision: 279226 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/57/7245798.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_7245798
loop_
_publ_author_name
'Umar, Q.'
'Huang, Y.'
'Nazeer, A.'
'Yin, H.'
'Zhang, J. C.'
'Luo, M.'
'Meng, X. G.'
_publ_section_title
;
 Synthesis, characterization and anticancer activities of Zn2+, Cu2+, Co2+
 and Ni2+ complexes involving chiral amino alcohols
;
_journal_issue                   49
_journal_name_full               'RSC Advances'
_journal_page_first              32119
_journal_page_last               32128
_journal_paper_doi               10.1039/D2RA05576G
_journal_volume                  12
_journal_year                    2022
_chemical_absolute_configuration ad
_chemical_formula_sum            'C14 H32 Cu N2 O6'
_chemical_formula_weight         387.95
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2022-03-12 deposited with the CCDC.	2022-10-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.1470(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.9600(2)
_cell_length_b                   22.0851(9)
_cell_length_c                   8.5898(4)
_cell_measurement_reflns_used    6849
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      55.064
_cell_measurement_theta_min      4.790
_cell_volume                     931.45(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_av_unetI/netI     0.0409
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            9465
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.997
_diffrn_reflns_theta_min         2.395
_exptl_absorpt_coefficient_mu    1.201
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5719
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             414
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.212
_refine_diff_density_min         -0.224
_refine_diff_density_rms         0.038
_refine_ls_abs_structure_details
; 
 Flack x determined using 1580 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons and Flack (2004), Acta Cryst. A60, s61). 
;
_refine_ls_abs_structure_Flack   0.027(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     232
_refine_ls_number_reflns         3608
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0255
_refine_ls_R_factor_gt           0.0232
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0164P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0498
_refine_ls_wR_factor_ref         0.0512
_reflns_Friedel_coverage         0.928
_reflns_Friedel_fraction_full    0.982
_reflns_Friedel_fraction_max     0.978
_reflns_number_gt                3447
_reflns_number_total             3608
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ra05576g2.cif
_cod_data_source_block           mo_ddz20162_0m
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7245798
_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   0.795
_shelx_estimated_absorpt_t_max   0.889
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_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_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 0.47982(6) 0.50053(2) 0.66375(4) 0.02000(10) Uani 1 1 d . U . . .
O1 O 0.3076(4) 0.52041(10) 0.9179(3) 0.0272(5) Uani 1 1 d . U . . .
H1 H 0.3501 0.4837 0.9284 0.041 Uiso 1 1 calc R U . . .
O2 O 0.6332(4) 0.48181(10) 0.4028(3) 0.0292(5) Uani 1 1 d . . . . .
H2 H 0.6368 0.5196 0.3928 0.044 Uiso 1 1 calc R U . . .
O3 O 0.2446(5) 0.56919(10) 0.5666(3) 0.0234(6) Uani 1 1 d . . . . .
O4 O 0.5315(4) 0.59887(10) 0.4039(3) 0.0340(5) Uani 1 1 d . . . . .
O5 O 0.7236(5) 0.43412(11) 0.7588(3) 0.0258(6) Uani 1 1 d . . . . .
O6 O 0.4730(5) 0.40783(10) 0.9443(3) 0.0358(6) Uani 1 1 d . . . . .
N1 N 0.7472(7) 0.56133(15) 0.7648(4) 0.0222(7) Uani 1 1 d . . . . .
N2 N 0.1979(6) 0.44244(14) 0.5626(4) 0.0240(7) Uani 1 1 d . . . . .
C1 C 0.5250(6) 0.55708(15) 0.9968(4) 0.0277(7) Uani 1 1 d . . . . .
H1C H 0.6748 0.5307 1.0458 0.033 Uiso 1 1 calc R U . . .
H1D H 0.4579 0.5809 1.0810 0.033 Uiso 1 1 calc R U . . .
C2 C 0.6301(7) 0.59931(16) 0.8811(4) 0.0235(8) Uani 1 1 d . . . . .
H2C H 0.4687 0.6208 0.8231 0.028 Uiso 1 1 calc R U . . .
C3 C 0.8237(7) 0.64774(15) 0.9580(4) 0.0291(8) Uani 1 1 d . . . . .
H3 H 0.9796 0.6274 1.0245 0.035 Uiso 1 1 calc R U . . .
C4 C 0.6804(7) 0.68969(16) 1.0625(4) 0.0420(9) Uani 1 1 d . . . . .
H4A H 0.5254 0.7094 0.9988 0.063 Uiso 1 1 calc R U . . .
H4B H 0.8088 0.7206 1.1094 0.063 Uiso 1 1 calc R U . . .
H4C H 0.6155 0.6659 1.1461 0.063 Uiso 1 1 calc R U . . .
C5 C 0.9347(7) 0.68562(15) 0.8324(4) 0.0391(8) Uani 1 1 d . . . . .
H5A H 0.7829 0.7004 0.7564 0.059 Uiso 1 1 calc R U . . .
H5B H 1.0552 0.6606 0.7780 0.059 Uiso 1 1 calc R U . . .
H5C H 1.0371 0.7201 0.8822 0.059 Uiso 1 1 calc R U . . .
C6 C 0.3830(6) 0.45862(15) 0.3197(4) 0.0286(7) Uani 1 1 d . . . . .
H6A H 0.4171 0.4405 0.2190 0.034 Uiso 1 1 calc R U . . .
H6B H 0.2511 0.4921 0.2958 0.034 Uiso 1 1 calc R U . . .
C7 C 0.2645(7) 0.41111(16) 0.4185(4) 0.0257(8) Uani 1 1 d . . . . .
H7 H 0.0894 0.3968 0.3575 0.031 Uiso 1 1 calc R U . . .
C8 C 0.4453(6) 0.35593(14) 0.4577(4) 0.0279(7) Uani 1 1 d . . . . .
H8 H 0.6188 0.3694 0.5219 0.033 Uiso 1 1 calc R U . . .
C9 C 0.5140(7) 0.32629(16) 0.3069(4) 0.0386(9) Uani 1 1 d . . . . .
H9A H 0.6199 0.2893 0.3337 0.058 Uiso 1 1 calc R U . . .
H9B H 0.6209 0.3545 0.2523 0.058 Uiso 1 1 calc R U . . .
H9C H 0.3450 0.3161 0.2383 0.058 Uiso 1 1 calc R U . . .
C10 C 0.3081(7) 0.30940(15) 0.5531(5) 0.0421(9) Uani 1 1 d . . . . .
H10A H 0.2902 0.3264 0.6566 0.063 Uiso 1 1 calc R U . . .
H10B H 0.4193 0.2726 0.5664 0.063 Uiso 1 1 calc R U . . .
H10C H 0.1272 0.2995 0.4974 0.063 Uiso 1 1 calc R U . . .
C11 C 0.3230(7) 0.60584(15) 0.4662(4) 0.0251(8) Uani 1 1 d . . . . .
C12 C 0.1514(7) 0.66132(16) 0.4278(4) 0.0390(9) Uani 1 1 d . . . . .
H12A H -0.0417 0.6504 0.4184 0.058 Uiso 1 1 calc R U . . .
H12B H 0.1900 0.6785 0.3282 0.058 Uiso 1 1 calc R U . . .
H12C H 0.1939 0.6913 0.5119 0.058 Uiso 1 1 calc R U . . .
C13 C 0.6663(7) 0.39960(17) 0.8687(4) 0.0245(8) Uani 1 1 d . . . . .
C14 C 0.8470(8) 0.34503(17) 0.9059(5) 0.0366(9) Uani 1 1 d . . . . .
H14A H 0.7809 0.3212 0.9890 0.055 Uiso 1 1 calc R U . . .
H14B H 1.0340 0.3584 0.9415 0.055 Uiso 1 1 calc R U . . .
H14C H 0.8433 0.3201 0.8113 0.055 Uiso 1 1 calc R U . . .
H1A H 0.794(6) 0.5803(14) 0.703(4) 0.015(9) Uiso 1 1 d . . . . .
H2A H 0.172(6) 0.4151(15) 0.632(4) 0.024(9) Uiso 1 1 d . . . . .
H2B H 0.054(7) 0.4618(15) 0.542(4) 0.035(10) Uiso 1 1 d . . . . .
H1B H 0.890(7) 0.5443(14) 0.811(4) 0.030(10) Uiso 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'
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'
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
N1 Cu1 O5 89.41(10) . . ?
N1 Cu1 N2 177.33(16) . . ?
O5 Cu1 N2 92.97(14) . . ?
N1 Cu1 O3 89.08(14) . . ?
O5 Cu1 O3 178.11(12) . . ?
N2 Cu1 O3 88.57(11) . . ?
N1 Cu1 O1 77.88(11) . . ?
O5 Cu1 O1 91.94(9) . . ?
N2 Cu1 O1 100.83(11) . . ?
O3 Cu1 O1 88.86(9) . . ?
N1 Cu1 O2 103.47(11) . . ?
O5 Cu1 O2 90.10(9) . . ?
N2 Cu1 O2 77.74(11) . . ?
O3 Cu1 O2 89.15(9) . . ?
O1 Cu1 O2 177.57(7) . . ?
C1 O1 Cu1 100.62(18) . . ?
C1 O1 H1 109.5 . . ?
Cu1 O1 H1 79.2 . . ?
C6 O2 Cu1 98.80(18) . . ?
C6 O2 H2 109.5 . . ?
Cu1 O2 H2 86.6 . . ?
C11 O3 Cu1 122.6(2) . . ?
C13 O5 Cu1 123.7(2) . . ?
C2 N1 Cu1 111.9(2) . . ?
C2 N1 H1A 111(3) . . ?
Cu1 N1 H1A 109(3) . . ?
C2 N1 H1B 108(2) . . ?
Cu1 N1 H1B 111(2) . . ?
H1A N1 H1B 105(3) . . ?
C7 N2 Cu1 115.7(2) . . ?
C7 N2 H2A 109(2) . . ?
Cu1 N2 H2A 108(2) . . ?
C7 N2 H2B 110(2) . . ?
Cu1 N2 H2B 107(2) . . ?
H2A N2 H2B 107(3) . . ?
O1 C1 C2 110.1(3) . . ?
O1 C1 H1C 109.6 . . ?
C2 C1 H1C 109.6 . . ?
O1 C1 H1D 109.6 . . ?
C2 C1 H1D 109.6 . . ?
H1C C1 H1D 108.2 . . ?
N1 C2 C1 107.4(3) . . ?
N1 C2 C3 113.9(3) . . ?
C1 C2 C3 113.8(3) . . ?
N1 C2 H2C 107.1 . . ?
C1 C2 H2C 107.1 . . ?
C3 C2 H2C 107.1 . . ?
C2 C3 C5 110.2(3) . . ?
C2 C3 C4 111.2(3) . . ?
C5 C3 C4 109.0(3) . . ?
C2 C3 H3 108.8 . . ?
C5 C3 H3 108.8 . . ?
C4 C3 H3 108.8 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
O2 C6 C7 110.2(3) . . ?
O2 C6 H6A 109.6 . . ?
C7 C6 H6A 109.6 . . ?
O2 C6 H6B 109.6 . . ?
C7 C6 H6B 109.6 . . ?
H6A C6 H6B 108.1 . . ?
N2 C7 C6 106.9(3) . . ?
N2 C7 C8 112.3(3) . . ?
C6 C7 C8 114.5(3) . . ?
N2 C7 H7 107.6 . . ?
C6 C7 H7 107.6 . . ?
C8 C7 H7 107.6 . . ?
C7 C8 C9 110.5(3) . . ?
C7 C8 C10 111.3(3) . . ?
C9 C8 C10 109.5(3) . . ?
C7 C8 H8 108.5 . . ?
C9 C8 H8 108.5 . . ?
C10 C8 H8 108.5 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O4 C11 O3 124.3(3) . . ?
O4 C11 C12 119.2(3) . . ?
O3 C11 C12 116.5(3) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O6 C13 O5 124.5(4) . . ?
O6 C13 C14 119.0(3) . . ?
O5 C13 C14 116.5(3) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
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
Cu1 N1 1.997(3) . ?
Cu1 O5 2.000(3) . ?
Cu1 N2 2.003(3) . ?
Cu1 O3 2.020(2) . ?
Cu1 O1 2.493(3) . ?
Cu1 O2 2.502(3) . ?
O1 C1 1.439(4) . ?
O1 H1 0.8400 . ?
O2 C6 1.435(4) . ?
O2 H2 0.8400 . ?
O3 C11 1.282(4) . ?
O4 C11 1.240(4) . ?
O5 C13 1.276(5) . ?
O6 C13 1.245(4) . ?
N1 C2 1.485(5) . ?
N1 H1A 0.74(3) . ?
N1 H1B 0.85(3) . ?
N2 C7 1.496(5) . ?
N2 H2A 0.87(3) . ?
N2 H2B 0.83(3) . ?
C1 C2 1.508(5) . ?
C1 H1C 0.9900 . ?
C1 H1D 0.9900 . ?
C2 C3 1.524(5) . ?
C2 H2C 1.0000 . ?
C3 C5 1.528(5) . ?
C3 C4 1.533(4) . ?
C3 H3 1.0000 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.519(5) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.522(4) . ?
C7 H7 1.0000 . ?
C8 C9 1.532(4) . ?
C8 C10 1.533(4) . ?
C8 H8 1.0000 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.502(5) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.509(5) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
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
N1 H1B O1 0.85(3) 2.21(4) 3.039(4) 166(3) 1_655
N2 H2B O2 0.83(3) 2.30(3) 3.066(4) 154(3) 1_455
N2 H2A O5 0.87(3) 2.64(3) 3.088(5) 113(2) 1_455
C14 H14B O6 0.98 2.43 3.374(5) 160.8 1_655
C12 H12A O4 0.98 2.39 3.350(4) 165.8 1_455
C8 H8 O5 1.00 2.48 3.251(4) 133.5 .
C6 H6A O6 0.99 2.52 3.502(4) 171.7 1_554
C2 H2C O3 1.00 2.59 3.151(4) 115.6 .
O2 H2 O4 0.84 1.83 2.634(3) 159.0 .
O1 H1 O6 0.84 1.78 2.618(3) 174.0 .
N1 H1B O1 0.85(3) 2.21(4) 3.039(4) 166(3) 1_655
N2 H2B O2 0.83(3) 2.30(3) 3.066(4) 154(3) 1_455
N2 H2A O5 0.87(3) 2.64(3) 3.088(5) 113(2) 1_455
C14 H14B O6 0.98 2.43 3.374(5) 160.8 1_655
C12 H12A O4 0.98 2.39 3.350(4) 165.8 1_455
C8 H8 O5 1.00 2.48 3.251(4) 133.5 .
C6 H6A O6 0.99 2.52 3.502(4) 171.7 1_554
C2 H2C O3 1.00 2.59 3.151(4) 115.6 .
O2 H2 O4 0.84 1.83 2.634(3) 159.0 .
O1 H1 O6 0.84 1.78 2.618(3) 174.0 .
O1 H1 O6 0.84 1.78 2.618(3) 174.0 .
O2 H2 O4 0.84 1.83 2.634(3) 159.0 .
C2 H2C O3 1.00 2.59 3.151(4) 115.6 .
C6 H6A O6 0.99 2.52 3.502(4) 171.7 1_554
C8 H8 O5 1.00 2.48 3.251(4) 133.5 .
C12 H12A O4 0.98 2.39 3.350(4) 165.8 1_455
C14 H14B O6 0.98 2.43 3.374(5) 160.8 1_655
N2 H2A O5 0.87(3) 2.64(3) 3.088(5) 113(2) 1_455
N2 H2B O2 0.83(3) 2.30(3) 3.066(4) 154(3) 1_455
N1 H1B O1 0.85(3) 2.21(4) 3.039(4) 166(3) 1_655
O1 H1 O6 0.84 1.78 2.618(3) 174.0 .
O2 H2 O4 0.84 1.83 2.634(3) 159.0 .
C2 H2C O3 1.00 2.59 3.151(4) 115.6 .
C6 H6A O6 0.99 2.52 3.502(4) 171.7 1_554
C8 H8 O5 1.00 2.48 3.251(4) 133.5 .
C12 H12A O4 0.98 2.39 3.350(4) 165.8 1_455
C14 H14B O6 0.98 2.43 3.374(5) 160.8 1_655
N2 H2A O5 0.87(3) 2.64(3) 3.088(5) 113(2) 1_455
N2 H2B O2 0.83(3) 2.30(3) 3.066(4) 154(3) 1_455
N1 H1B O1 0.85(3) 2.21(4) 3.039(4) 166(3) 1_655
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
Cu1 O1 C1 C2 38.3(3) . . . . ?
Cu1 N1 C2 C1 54.8(3) . . . . ?
Cu1 N1 C2 C3 -178.3(2) . . . . ?
O1 C1 C2 N1 -63.6(3) . . . . ?
O1 C1 C2 C3 169.4(3) . . . . ?
N1 C2 C3 C5 52.6(4) . . . . ?
C1 C2 C3 C5 176.2(3) . . . . ?
N1 C2 C3 C4 173.7(3) . . . . ?
C1 C2 C3 C4 -62.8(4) . . . . ?
Cu1 O2 C6 C7 -47.2(3) . . . . ?
Cu1 N2 C7 C6 -43.3(3) . . . . ?
Cu1 N2 C7 C8 83.1(3) . . . . ?
O2 C6 C7 N2 63.6(3) . . . . ?
O2 C6 C7 C8 -61.5(4) . . . . ?
N2 C7 C8 C9 -178.6(3) . . . . ?
C6 C7 C8 C9 -56.4(4) . . . . ?
N2 C7 C8 C10 59.5(4) . . . . ?
C6 C7 C8 C10 -178.3(3) . . . . ?
Cu1 O3 C11 O4 9.5(5) . . . . ?
Cu1 O3 C11 C12 -168.6(2) . . . . ?
Cu1 O5 C13 O6 -10.2(5) . . . . ?
Cu1 O5 C13 C14 169.2(2) . . . . ?
