#------------------------------------------------------------------------------
#$Date: 2019-11-17 14:14:38 +0200 (Sun, 17 Nov 2019) $
#$Revision: 230422 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/70/7057017.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_7057017
loop_
_publ_author_name
'Berezin, A. S.'
'Ivanova, A. D.'
'Komarov, V. Yu.'
'Nadolinny, V. A.'
'Lavrenova, L. G.'
_publ_section_title
;
 Influence of water on the structure and magnetic properties of a copper
 bromide coordination compound with 3-amino-4-ethoxycarbonylpyrazole
;
_journal_issue                   7
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              4902
_journal_paper_doi               10.1039/C8NJ00017D
_journal_volume                  42
_journal_year                    2018
_chemical_formula_moiety         'C24 H36 Br Cu N12 O8 1+, Br 1-, H2O'
_chemical_formula_sum            'C24 H38 Br2 Cu N12 O9'
_chemical_formula_weight         862.02
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2017-09-19
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2017-12-07 deposited with the CCDC.
2018-02-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.075(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   30.7828(17)
_cell_length_b                   5.6317(3)
_cell_length_c                   20.8991(12)
_cell_measurement_reflns_used    7875
_cell_measurement_temperature    150
_cell_measurement_theta_max      28.15
_cell_measurement_theta_min      2.19
_cell_volume                     3567.2(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX2 CCD area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_av_unetI/netI     0.0455
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            27621
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.874
_diffrn_reflns_theta_min         2.189
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    2.916
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.5808
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2012/1 (Bruker,2012) was used for absorption correction. wR2(int) was 0.0709 before and 0.0515 after correction. The Ratio of minimum to maximum transmission is 0.7786. The λ/2 correction factor is 0.0015.'
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.605
_exptl_crystal_description       plank
_exptl_crystal_F_000             1748
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.025
_refine_diff_density_max         0.794
_refine_diff_density_min         -0.443
_refine_diff_density_rms         0.076
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.376(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     438
_refine_ls_number_reflns         8500
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0497
_refine_ls_R_factor_gt           0.0331
_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)+(0.0405P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0754
_refine_ls_wR_factor_ref         0.0816
_reflns_Friedel_coverage         0.999
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                6714
_reflns_number_total             8500
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8nj00017d2.cif
_cod_data_source_block           structure2
_cod_depositor_comments
'Adding full bibliography for 7057015--7057017.cif.'
_cod_database_code               7057017
_shelx_shelxl_version_number     2014/7
_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_max   0.931
_shelx_estimated_absorpt_t_min   0.297
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.624(10)
 0.376(10)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C25(H25A,H25B), C35(H35A,H35B), C45(H45A,H45B)
3.b Aromatic/amide H refined with riding coordinates:
 N12(H12), N22(H22), N32(H32), N42(H42), C11(H11), C21(H21), C31(H31), C41(H41)
3.c X=CH2 refined with riding coordinates:
 N13(H13A,H13B), N23(H23A,H23B), N33(H33A,H33B), N43(H43A,H43B)
3.d Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C26(H26A,H26B,H26C), C36(H36A,H36B,H36C), C46(H46A,H46B,
 H46C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'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
Br1 Br 0.49936(2) -0.25737(6) 0.50032(2) 0.01931(11) Uani 1 1 d .
Cu1 Cu 0.49919(2) 0.23632(8) 0.50078(2) 0.01258(12) Uani 1 1 d .
O11 O 0.66600(15) 0.3850(9) 0.3463(2) 0.0315(11) Uani 1 1 d .
O12 O 0.65859(14) 0.6247(7) 0.4306(2) 0.0295(10) Uani 1 1 d .
O21 O 0.33226(15) 0.1369(9) 0.2580(2) 0.0349(11) Uani 1 1 d .
O22 O 0.33432(15) -0.1096(8) 0.3441(2) 0.0361(12) Uani 1 1 d .
O31 O 0.33140(14) 0.3930(8) 0.6531(2) 0.0309(10) Uani 1 1 d .
O32 O 0.34047(14) 0.6362(8) 0.5704(2) 0.0298(11) Uani 1 1 d .
O41 O 0.66767(13) 0.1089(8) 0.74057(19) 0.0310(11) Uani 1 1 d .
O42 O 0.66358(16) -0.1336(9) 0.6544(2) 0.0376(12) Uani 1 1 d .
N11 N 0.54576(14) 0.2483(8) 0.44474(19) 0.0171(9) Uani 1 1 d .
N12 N 0.55059(16) 0.0851(8) 0.3971(2) 0.0183(10) Uani 1 1 d .
H12 H 0.5325 -0.0344 0.3856 0.022 Uiso 1 1 calc R
N13 N 0.5983(2) -0.0022(10) 0.3232(3) 0.0369(17) Uani 1 1 d .
H13A H 0.5824 -0.1265 0.3082 0.044 Uiso 1 1 calc R
H13B H 0.6220 0.0349 0.3073 0.044 Uiso 1 1 calc R
N21 N 0.45100(15) 0.2364(8) 0.42162(19) 0.0166(9) Uani 1 1 d .
N22 N 0.44709(16) 0.4064(8) 0.3735(2) 0.0180(10) Uani 1 1 d .
H22 H 0.4658 0.5239 0.3726 0.022 Uiso 1 1 calc R
N23 N 0.3993(2) 0.5143(10) 0.2768(3) 0.0441(18) Uani 1 1 d .
H23A H 0.4156 0.6390 0.2717 0.053 Uiso 1 1 calc R
H23B H 0.3754 0.4839 0.2482 0.053 Uiso 1 1 calc R
N31 N 0.45264(14) 0.2546(7) 0.5574(2) 0.0176(9) Uani 1 1 d .
N32 N 0.44899(15) 0.0988(8) 0.6068(2) 0.0175(10) Uani 1 1 d .
H32 H 0.4679 -0.0161 0.6197 0.021 Uiso 1 1 calc R
N33 N 0.4018(2) 0.0240(9) 0.6834(3) 0.0293(15) Uani 1 1 d .
H33A H 0.4187 -0.0927 0.7013 0.035 Uiso 1 1 calc R
H33B H 0.3778 0.0618 0.6985 0.035 Uiso 1 1 calc R
N41 N 0.54745(15) 0.2283(7) 0.5798(2) 0.0168(9) Uani 1 1 d .
N42 N 0.55061(15) 0.3840(8) 0.6311(2) 0.0165(10) Uani 1 1 d .
H42 H 0.5312 0.4963 0.6344 0.020 Uiso 1 1 calc R
N43 N 0.5977(2) 0.4672(9) 0.7312(3) 0.0296(14) Uani 1 1 d .
H43A H 0.5804 0.5825 0.7402 0.035 Uiso 1 1 calc R
H43B H 0.6219 0.4327 0.7586 0.035 Uiso 1 1 calc R
C11 C 0.57934(19) 0.3930(10) 0.4471(3) 0.0193(12) Uani 1 1 d .
H11 H 0.5848 0.5238 0.4761 0.023 Uiso 1 1 calc R
C12 C 0.6063(2) 0.3322(10) 0.4018(3) 0.0214(13) Uani 1 1 d .
C13 C 0.58621(19) 0.1318(10) 0.3709(3) 0.0186(13) Uani 1 1 d .
C14 C 0.6462(2) 0.4431(12) 0.3889(3) 0.0233(14) Uani 1 1 d .
C15 C 0.6966(2) 0.7613(13) 0.4190(3) 0.0361(16) Uani 1 1 d .
H15A H 0.6905 0.8371 0.3756 0.043 Uiso 1 1 calc R
H15B H 0.7228 0.6579 0.4214 0.043 Uiso 1 1 calc R
C16 C 0.7039(3) 0.9468(13) 0.4718(4) 0.044(2) Uani 1 1 d .
H16A H 0.6776 1.0466 0.4688 0.065 Uiso 1 1 calc GR
H16B H 0.7293 1.0457 0.4667 0.065 Uiso 1 1 calc GR
H16C H 0.7097 0.8685 0.5144 0.065 Uiso 1 1 calc GR
C21 C 0.4161(2) 0.0980(10) 0.4057(3) 0.0188(12) Uani 1 1 d .
H21 H 0.4096 -0.0338 0.4308 0.023 Uiso 1 1 calc R
C22 C 0.38984(19) 0.1695(10) 0.3474(3) 0.0206(13) Uani 1 1 d .
C23 C 0.4111(2) 0.3699(11) 0.3284(3) 0.0215(13) Uani 1 1 d .
C24 C 0.3499(2) 0.0698(12) 0.3123(3) 0.0254(14) Uani 1 1 d .
C25 C 0.2944(2) -0.2299(16) 0.3084(4) 0.054(2) Uani 1 1 d .
H25A H 0.2695 -0.1169 0.2993 0.065 Uiso 1 1 calc R
H25B H 0.3003 -0.2936 0.2665 0.065 Uiso 1 1 calc R
C26 C 0.2839(3) -0.4247(16) 0.3503(4) 0.060(3) Uani 1 1 d .
H26A H 0.3102 -0.5223 0.3639 0.090 Uiso 1 1 calc GR
H26B H 0.2603 -0.5230 0.3260 0.090 Uiso 1 1 calc GR
H26C H 0.2741 -0.3582 0.3887 0.090 Uiso 1 1 calc GR
C31 C 0.4187(2) 0.3971(10) 0.5530(3) 0.0192(13) Uani 1 1 d .
H31 H 0.4128 0.5233 0.5225 0.023 Uiso 1 1 calc R
C32 C 0.39202(19) 0.3405(10) 0.5988(3) 0.0175(12) Uani 1 1 d .
C33 C 0.4127(2) 0.1441(10) 0.6332(3) 0.0189(12) Uani 1 1 d .
C34 C 0.3526(2) 0.4562(11) 0.6107(3) 0.0229(15) Uani 1 1 d .
C35 C 0.3024(2) 0.7713(12) 0.5803(3) 0.0373(16) Uani 1 1 d .
H35A H 0.3076 0.8455 0.6239 0.045 Uiso 1 1 calc R
H35B H 0.2761 0.6676 0.5765 0.045 Uiso 1 1 calc R
C36 C 0.2957(3) 0.9604(13) 0.5277(4) 0.043(2) Uani 1 1 d .
H36A H 0.3228 1.0540 0.5301 0.065 Uiso 1 1 calc GR
H36B H 0.2714 1.0649 0.5340 0.065 Uiso 1 1 calc GR
H36C H 0.2887 0.8843 0.4849 0.065 Uiso 1 1 calc GR
C41 C 0.5819(2) 0.0881(11) 0.5931(3) 0.0196(13) Uani 1 1 d .
H41 H 0.5880 -0.0393 0.5663 0.024 Uiso 1 1 calc R
C42 C 0.6086(2) 0.1506(10) 0.6522(3) 0.0198(12) Uani 1 1 d .
C43 C 0.5869(2) 0.3435(10) 0.6755(3) 0.0200(12) Uani 1 1 d .
C44 C 0.6486(3) 0.0435(12) 0.6872(3) 0.0259(15) Uani 1 1 d .
C45 C 0.7029(2) -0.2501(14) 0.6878(4) 0.051(2) Uani 1 1 d .
H45A H 0.6982 -0.3090 0.7307 0.062 Uiso 1 1 calc R
H45B H 0.7280 -0.1378 0.6946 0.062 Uiso 1 1 calc R
C46 C 0.7123(3) -0.4545(15) 0.6455(5) 0.064(3) Uani 1 1 d .
H46A H 0.6881 -0.5698 0.6417 0.096 Uiso 1 1 calc GR
H46B H 0.7400 -0.5313 0.6652 0.096 Uiso 1 1 calc GR
H46C H 0.7148 -0.3950 0.6023 0.096 Uiso 1 1 calc GR
Br2 Br 0.49898(2) -0.26192(10) 0.71996(3) 0.03095(14) Uani 1 1 d .
O1 O 0.49785(15) -0.2441(6) 0.3040(2) 0.0353(10) 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'
Br Br -0.2901 2.4595 '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_3
Cu1 Br1 Cu1 179.52(3) 1_545
Br1 Cu1 Br1 179.52(3) 1_565
N11 Cu1 Br1 87.84(12) 1_565
N11 Cu1 Br1 91.70(12) .
N11 Cu1 N21 91.10(17) .
N11 Cu1 N31 175.13(12) .
N11 Cu1 N41 88.83(18) .
N21 Cu1 Br1 89.93(12) .
N21 Cu1 Br1 89.92(13) 1_565
N31 Cu1 Br1 87.30(12) 1_565
N31 Cu1 Br1 93.16(12) .
N31 Cu1 N21 89.13(18) .
N31 Cu1 N41 91.05(17) .
N41 Cu1 Br1 88.79(12) .
N41 Cu1 Br1 91.36(12) 1_565
N41 Cu1 N21 178.71(12) .
C14 O12 C15 115.8(5) .
C24 O22 C25 115.4(6) .
C34 O32 C35 117.2(5) .
C44 O42 C45 115.2(6) .
N12 N11 Cu1 125.2(3) .
C11 N11 Cu1 129.7(4) .
C11 N11 N12 104.9(4) .
N11 N12 H12 124.3 .
C13 N12 N11 111.3(4) .
C13 N12 H12 124.3 .
H13A N13 H13B 120.0 .
C13 N13 H13A 120.0 .
C13 N13 H13B 120.0 .
N22 N21 Cu1 123.7(3) .
C21 N21 Cu1 130.9(4) .
C21 N21 N22 105.2(4) .
N21 N22 H22 124.4 .
C23 N22 N21 111.3(4) .
C23 N22 H22 124.4 .
H23A N23 H23B 120.0 .
C23 N23 H23A 120.0 .
C23 N23 H23B 120.0 .
N32 N31 Cu1 124.7(3) .
C31 N31 Cu1 129.2(3) .
C31 N31 N32 106.0(4) .
N31 N32 H32 124.2 .
C33 N32 N31 111.5(4) .
C33 N32 H32 124.2 .
H33A N33 H33B 120.0 .
C33 N33 H33A 120.0 .
C33 N33 H33B 120.0 .
N42 N41 Cu1 124.4(3) .
C41 N41 Cu1 129.7(4) .
C41 N41 N42 105.9(4) .
N41 N42 H42 124.2 .
C43 N42 N41 111.6(4) .
C43 N42 H42 124.2 .
H43A N43 H43B 120.0 .
C43 N43 H43A 120.0 .
C43 N43 H43B 120.0 .
N11 C11 H11 123.9 .
N11 C11 C12 112.2(5) .
C12 C11 H11 123.9 .
C11 C12 C14 129.9(6) .
C13 C12 C11 104.1(5) .
C13 C12 C14 126.0(5) .
N12 C13 N13 122.9(6) .
N12 C13 C12 107.4(5) .
N13 C13 C12 129.6(6) .
O11 C14 O12 123.9(6) .
O11 C14 C12 125.1(6) .
O12 C14 C12 111.0(6) .
O12 C15 H15A 110.7 .
O12 C15 H15B 110.7 .
O12 C15 C16 105.4(5) .
H15A C15 H15B 108.8 .
C16 C15 H15A 110.7 .
C16 C15 H15B 110.7 .
C15 C16 H16A 109.5 .
C15 C16 H16B 109.5 .
C15 C16 H16C 109.5 .
H16A C16 H16B 109.5 .
H16A C16 H16C 109.5 .
H16B C16 H16C 109.5 .
N21 C21 H21 124.2 .
N21 C21 C22 111.7(5) .
C22 C21 H21 124.2 .
C21 C22 C24 130.3(6) .
C23 C22 C21 104.7(5) .
C23 C22 C24 125.0(6) .
N22 C23 N23 122.9(6) .
N22 C23 C22 107.1(5) .
N23 C23 C22 130.0(6) .
O21 C24 O22 123.4(6) .
O21 C24 C22 123.6(6) .
O22 C24 C22 112.9(6) .
O22 C25 H25A 110.4 .
O22 C25 H25B 110.4 .
H25A C25 H25B 108.6 .
C26 C25 O22 106.8(7) .
C26 C25 H25A 110.4 .
C26 C25 H25B 110.4 .
C25 C26 H26A 109.5 .
C25 C26 H26B 109.5 .
C25 C26 H26C 109.5 .
H26A C26 H26B 109.5 .
H26A C26 H26C 109.5 .
H26B C26 H26C 109.5 .
N31 C31 H31 124.2 .
N31 C31 C32 111.6(5) .
C32 C31 H31 124.2 .
C31 C32 C33 105.0(5) .
C31 C32 C34 129.0(6) .
C33 C32 C34 126.0(5) .
N32 C33 C32 105.8(5) .
N33 C33 N32 124.2(6) .
N33 C33 C32 130.0(5) .
O31 C34 O32 123.2(6) .
O31 C34 C32 124.0(6) .
O32 C34 C32 112.7(6) .
O32 C35 H35A 110.5 .
O32 C35 H35B 110.5 .
O32 C35 C36 106.2(6) .
H35A C35 H35B 108.7 .
C36 C35 H35A 110.5 .
C36 C35 H35B 110.5 .
C35 C36 H36A 109.5 .
C35 C36 H36B 109.5 .
C35 C36 H36C 109.5 .
H36A C36 H36B 109.5 .
H36A C36 H36C 109.5 .
H36B C36 H36C 109.5 .
N41 C41 H41 124.3 .
N41 C41 C42 111.3(5) .
C42 C41 H41 124.3 .
C41 C42 C43 105.0(5) .
C41 C42 C44 130.9(6) .
C43 C42 C44 124.1(6) .
N42 C43 N43 124.0(6) .
N42 C43 C42 106.2(5) .
N43 C43 C42 129.7(6) .
O41 C44 O42 122.7(6) .
O41 C44 C42 124.3(6) .
O42 C44 C42 113.0(6) .
O42 C45 H45A 110.3 .
O42 C45 H45B 110.3 .
O42 C45 C46 107.1(6) .
H45A C45 H45B 108.6 .
C46 C45 H45A 110.3 .
C46 C45 H45B 110.3 .
C45 C46 H46A 109.5 .
C45 C46 H46B 109.5 .
C45 C46 H46C 109.5 .
H46A C46 H46B 109.5 .
H46A C46 H46C 109.5 .
H46B C46 H46C 109.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Br1 Cu1 2.7804(6) .
Br1 Cu1 2.8514(6) 1_545
Cu1 Br1 2.8514(6) 1_565
Cu1 N11 2.005(4) .
Cu1 N21 2.020(4) .
Cu1 N31 2.014(4) .
Cu1 N41 2.019(4) .
O11 C14 1.208(8) .
O12 C14 1.354(8) .
O12 C15 1.455(7) .
O21 C24 1.228(8) .
O22 C24 1.343(8) .
O22 C25 1.484(8) .
O31 C34 1.239(8) .
O32 C34 1.329(8) .
O32 C35 1.441(7) .
O41 C44 1.223(8) .
O42 C44 1.337(8) .
O42 C45 1.445(8) .
N11 N12 1.382(6) .
N11 C11 1.310(7) .
N12 H12 0.8800 .
N12 C13 1.335(7) .
N13 H13A 0.8800 .
N13 H13B 0.8800 .
N13 C13 1.353(7) .
N21 N22 1.378(6) .
N21 C21 1.323(7) .
N22 H22 0.8800 .
N22 C23 1.341(7) .
N23 H23A 0.8800 .
N23 H23B 0.8800 .
N23 C23 1.348(8) .
N31 N32 1.375(6) .
N31 C31 1.308(7) .
N32 H32 0.8800 .
N32 C33 1.352(7) .
N33 H33A 0.8800 .
N33 H33B 0.8800 .
N33 C33 1.341(7) .
N41 N42 1.375(6) .
N41 C41 1.312(7) .
N42 H42 0.8800 .
N42 C43 1.342(7) .
N43 H43A 0.8800 .
N43 H43B 0.8800 .
N43 C43 1.347(7) .
C11 H11 0.9500 .
C11 C12 1.406(8) .
C12 C13 1.390(8) .
C12 C14 1.446(9) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C15 C16 1.509(11) .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C21 H21 0.9500 .
C21 C22 1.398(8) .
C22 C23 1.396(8) .
C22 C24 1.432(9) .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C25 C26 1.474(11) .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C31 H31 0.9500 .
C31 C32 1.402(8) .
C32 C33 1.410(8) .
C32 C34 1.438(9) .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C35 C36 1.518(10) .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C41 H41 0.9500 .
C41 C42 1.404(8) .
C42 C43 1.406(8) .
C42 C44 1.449(9) .
C45 H45A 0.9900 .
C45 H45B 0.9900 .
C45 C46 1.509(11) .
C46 H46A 0.9800 .
C46 H46B 0.9800 .
C46 H46C 0.9800 .
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
Cu1 N11 N12 C13 -176.0(4)
Cu1 N11 C11 C12 175.8(4)
Cu1 N21 N22 C23 -177.1(4)
Cu1 N21 C21 C22 176.8(4)
Cu1 N31 N32 C33 -175.4(4)
Cu1 N31 C31 C32 175.2(4)
Cu1 N41 N42 C43 -177.4(4)
Cu1 N41 C41 C42 177.0(4)
N11 N12 C13 N13 179.9(5)
N11 N12 C13 C12 0.3(6)
N11 C11 C12 C13 -0.5(6)
N11 C11 C12 C14 -179.6(6)
N12 N11 C11 C12 0.6(6)
N21 N22 C23 N23 178.8(6)
N21 N22 C23 C22 0.7(6)
N21 C21 C22 C23 -1.1(6)
N21 C21 C22 C24 179.0(6)
N22 N21 C21 C22 1.5(6)
N31 N32 C33 N33 -178.0(5)
N31 N32 C33 C32 -0.1(6)
N31 C31 C32 C33 -0.1(7)
N31 C31 C32 C34 178.5(6)
N32 N31 C31 C32 0.0(6)
N41 N42 C43 N43 -178.7(5)
N41 N42 C43 C42 -0.2(6)
N41 C41 C42 C43 1.0(7)
N41 C41 C42 C44 177.8(6)
N42 N41 C41 C42 -1.1(6)
C11 N11 N12 C13 -0.6(6)
C11 C12 C13 N12 0.1(6)
C11 C12 C13 N13 -179.5(6)
C11 C12 C14 O11 -175.9(6)
C11 C12 C14 O12 3.2(9)
C13 C12 C14 O11 5.2(10)
C13 C12 C14 O12 -175.7(5)
C14 O12 C15 C16 -178.9(5)
C14 C12 C13 N12 179.2(6)
C14 C12 C13 N13 -0.4(10)
C15 O12 C14 O11 3.7(9)
C15 O12 C14 C12 -175.4(5)
C21 N21 N22 C23 -1.4(6)
C21 C22 C23 N22 0.2(6)
C21 C22 C23 N23 -177.6(6)
C21 C22 C24 O21 -172.7(6)
C21 C22 C24 O22 5.5(9)
C23 C22 C24 O21 7.5(10)
C23 C22 C24 O22 -174.3(6)
C24 O22 C25 C26 177.9(7)
C24 C22 C23 N22 -179.9(6)
C24 C22 C23 N23 2.2(10)
C25 O22 C24 O21 1.8(10)
C25 O22 C24 C22 -176.4(6)
C31 N31 N32 C33 0.1(6)
C31 C32 C33 N32 0.1(6)
C31 C32 C33 N33 177.8(6)
C31 C32 C34 O31 -179.4(6)
C31 C32 C34 O32 2.0(9)
C33 C32 C34 O31 -1.1(10)
C33 C32 C34 O32 -179.7(5)
C34 O32 C35 C36 -179.2(6)
C34 C32 C33 N32 -178.5(6)
C34 C32 C33 N33 -0.8(10)
C35 O32 C34 O31 4.2(9)
C35 O32 C34 C32 -177.2(5)
C41 N41 N42 C43 0.8(6)
C41 C42 C43 N42 -0.4(6)
C41 C42 C43 N43 177.9(6)
C41 C42 C44 O41 -176.0(6)
C41 C42 C44 O42 5.3(10)
C43 C42 C44 O41 0.3(10)
C43 C42 C44 O42 -178.4(6)
C44 O42 C45 C46 175.6(6)
C44 C42 C43 N42 -177.5(5)
C44 C42 C43 N43 0.9(10)
C45 O42 C44 O41 2.7(9)
C45 O42 C44 C42 -178.6(6)
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.624(10)
2 0.376(10)
