#------------------------------------------------------------------------------
#$Date: 2021-07-08 07:38:30 +0300 (Thu, 08 Jul 2021) $
#$Revision: 267366 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/31/7243167.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_7243167
loop_
_publ_author_name
'Bernabé Vírseda, Ignacio'
'Siddiqui, Shiraz Ahmed'
'Prado-Roller, Alexander'
'Eisterer, Michael'
'Shiozawa, Hidetsugu'
_publ_section_title
;
 Crystal engineering with copper and melamine
;
_journal_issue                   39
_journal_name_full               'RSC Advances'
_journal_page_first              23943
_journal_page_last               23947
_journal_paper_doi               10.1039/D1RA02903G
_journal_volume                  11
_journal_year                    2021
_chemical_absolute_configuration ad
_chemical_formula_moiety         '0.5(C12 H30 Cl2 Cu2 N12 O4 S2)'
_chemical_formula_sum            'C6 H15 Cl Cu N6 O2 S'
_chemical_formula_weight         334.29
_chemical_name_systematic
;
Di-u-methoxy-bis[chlorido(dimethylsulfoxide-\kO)
(1,3,5-triazine-2,4,6-triamine-\kN1)copper(II)(Cu-Cu)]
;
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-01-25
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_audit_update_record
;
2021-02-10 deposited with the CCDC.	2021-05-27 downloaded from the CCDC.
;
_cell_angle_alpha                106.116(8)
_cell_angle_beta                 99.250(8)
_cell_angle_gamma                102.092(8)
_cell_formula_units_Z            4
_cell_length_a                   10.4677(14)
_cell_length_b                   11.580(2)
_cell_length_c                   14.375(3)
_cell_measurement_reflns_used    9982
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      29.82
_cell_measurement_theta_min      2.75
_cell_volume                     1591.8(5)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       APEX3
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_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)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0521
_diffrn_reflns_av_unetI/netI     0.0419
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            27969
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.342
_diffrn_reflns_theta_min         2.013
_diffrn_source                   'Sealed xray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_type              'Incoatec IuS'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.671
_exptl_absorpt_correction_T_max  0.2650
_exptl_absorpt_correction_T_min  0.2319
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0929 before and 0.0541 after correction.
The Ratio of minimum to maximum transmission is 0.8751.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_description       block
_exptl_crystal_F_000             684
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.367
_refine_diff_density_min         -1.240
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     329
_refine_ls_number_reflns         5796
_refine_ls_number_restraints     259
_refine_ls_restrained_S_all      1.244
_refine_ls_R_factor_all          0.0617
_refine_ls_R_factor_gt           0.0499
_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)+(0.0647P)²+3.8128P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1299
_refine_ls_wR_factor_ref         0.1353
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4656
_reflns_number_total             5796
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ra02903g3.cif
_cod_data_source_block           hide_cu2m1dsom_010920_2_p-1
_cod_database_code               7243167
_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   0.936
_shelx_estimated_absorpt_t_min   0.921
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
Cu1A Cu 0.59959(5) 0.42291(4) 0.49686(4) 0.01712(15) Uani 1 1 d . U . . .
Cl1A Cl 0.78432(10) 0.58540(10) 0.46021(8) 0.0213(2) Uani 1 1 d . U . . .
S1A S 0.59703(18) 0.14961(15) 0.42672(13) 0.0307(5) Uani 0.703(4) 1 d D U P A 1
S1Z S 0.5746(4) 0.1469(3) 0.3239(3) 0.0255(12) Uani 0.297(4) 1 d D U P A 2
O1A O 0.6131(3) 0.2752(3) 0.3956(3) 0.0498(11) Uani 1 1 d D U . . .
O2A O 0.5450(3) 0.5504(3) 0.5881(2) 0.0197(6) Uani 1 1 d . U . . .
N3A N 0.6687(2) 0.2704(3) 0.7254(2) 0.0378(11) Uani 1 1 d G U . . .
C2A C 0.7962(2) 0.2524(3) 0.7281(2) 0.0291(11) Uani 1 1 d G U . . .
N2A N 0.87447(18) 0.2969(3) 0.6695(2) 0.0194(8) Uani 1 1 d G U . . .
C1A C 0.8252(2) 0.3594(3) 0.60821(19) 0.0225(10) Uani 1 1 d G U . . .
N1A N 0.6976(2) 0.3774(3) 0.6055(2) 0.0294(10) Uani 1 1 d G U . . .
C3A C 0.6194(2) 0.3329(3) 0.6641(2) 0.0416(14) Uani 1 1 d G U . . .
N4A N 0.8960(3) 0.3964(3) 0.5547(3) 0.0219(8) Uani 1 1 d . U . . .
H4AA H 0.975789 0.382653 0.556222 0.026 Uiso 1 1 calc R U . . .
H4AB H 0.866228 0.436075 0.515493 0.026 Uiso 1 1 calc R U . . .
C4A C 0.7159(6) 0.0890(5) 0.3799(5) 0.0565(17) Uani 1 1 d D U . . .
H4AC H 0.712576 0.094493 0.312740 0.085 Uiso 0.703(4) 1 calc R U P A 1
H4AD H 0.699244 0.001450 0.376903 0.085 Uiso 0.703(4) 1 calc R U P A 1
H4AE H 0.804820 0.136121 0.422879 0.085 Uiso 0.703(4) 1 calc R U P A 1
H4AF H 0.706254 0.002625 0.340020 0.085 Uiso 0.297(4) 1 calc R U P A 2
H4AG H 0.711795 0.092962 0.448276 0.085 Uiso 0.297(4) 1 calc R U P A 2
H4AH H 0.802602 0.141729 0.380197 0.085 Uiso 0.297(4) 1 calc R U P A 2
N5A N 0.8400(4) 0.1968(4) 0.7815(3) 0.0317(10) Uani 1 1 d . U . . .
H5AA H 0.790577 0.167886 0.818377 0.038 Uiso 1 1 calc R U . . .
H5AB H 0.920774 0.185602 0.782932 0.038 Uiso 1 1 calc R U . . .
C5A C 0.4565(8) 0.0422(8) 0.3348(8) 0.055(3) Uani 0.703(4) 1 d D U P A 1
H5AC H 0.447363 -0.041171 0.340918 0.083 Uiso 0.703(4) 1 calc R U P A 1
H5AD H 0.469582 0.040387 0.268507 0.083 Uiso 0.703(4) 1 calc R U P A 1
H5AE H 0.374928 0.068205 0.344380 0.083 Uiso 0.703(4) 1 calc R U P A 1
C5Z C 0.4284(15) 0.097(2) 0.3666(17) 0.049(6) Uani 0.297(4) 1 d D U P A 2
H5ZA H 0.387823 0.007407 0.332397 0.074 Uiso 0.297(4) 1 calc R U P A 2
H5ZB H 0.363589 0.143246 0.352357 0.074 Uiso 0.297(4) 1 calc R U P A 2
H5ZC H 0.453493 0.112351 0.438550 0.074 Uiso 0.297(4) 1 calc R U P A 2
N6A N 0.5057(4) 0.3506(6) 0.6643(4) 0.0639(18) Uani 1 1 d . U . . .
H6AA H 0.474117 0.391767 0.626980 0.077 Uiso 1 1 calc R U . . .
H6AB H 0.457145 0.321938 0.701722 0.077 Uiso 1 1 calc R U . . .
C6A C 0.6346(5) 0.6419(6) 0.6738(4) 0.0411(14) Uani 1 1 d . U . . .
H6AC H 0.704114 0.694043 0.653577 0.062 Uiso 1 1 calc R U . . .
H6AD H 0.676851 0.600706 0.716411 0.062 Uiso 1 1 calc R U . . .
H6AE H 0.584940 0.694084 0.710744 0.062 Uiso 1 1 calc R U . . .
Cu1B Cu 0.36267(5) -0.00933(5) 0.94295(4) 0.01930(15) Uani 1 1 d . U . . .
Cl1B Cl 0.23480(10) -0.03254(12) 1.07864(9) 0.0311(3) Uani 1 1 d . U . . .
S1B S 0.13946(15) -0.25314(14) 0.84518(12) 0.0492(4) Uani 1 1 d D U . . .
O1B O 0.2283(3) -0.1391(4) 0.8332(3) 0.0471(10) Uani 1 1 d D U . . .
N1B N 0.3004(2) 0.1180(3) 0.8914(2) 0.0285(9) Uani 1 1 d G U . . .
C3B C 0.38537(17) 0.1757(3) 0.8429(2) 0.0315(11) Uani 1 1 d G U . . .
N3B N 0.3353(2) 0.2317(3) 0.7764(2) 0.0327(10) Uani 1 1 d G U . . .
C2B C 0.2003(2) 0.2299(3) 0.7584(2) 0.0324(12) Uani 1 1 d G U . . .
N2B N 0.11534(18) 0.1722(3) 0.8069(2) 0.0378(11) Uani 1 1 d G U . . .
C1B C 0.1654(2) 0.1163(3) 0.8734(2) 0.0412(14) Uani 1 1 d G U . . .
O2B O 0.4794(3) -0.1124(3) 0.9667(2) 0.0193(6) Uani 1 1 d . U . . .
N4B N 0.0915(4) 0.0744(6) 0.9221(4) 0.0669(19) Uani 1 1 d . U . . .
H4BA H 0.008213 0.080248 0.914485 0.080 Uiso 1 1 calc R U . . .
H4BB H 0.122168 0.038836 0.964401 0.080 Uiso 1 1 calc R U . . .
C4B C 0.1109(15) -0.3616(11) 0.7254(7) 0.104(5) Uani 0.703(4) 1 d D U P A 1
H4BC H 0.074991 -0.326729 0.675313 0.155 Uiso 0.703(4) 1 calc R U P A 1
H4BD H 0.046066 -0.438917 0.720264 0.155 Uiso 0.703(4) 1 calc R U P A 1
H4BE H 0.195636 -0.379315 0.714114 0.155 Uiso 0.703(4) 1 calc R U P A 1
C4Y C 0.1673(19) -0.3978(12) 0.7792(17) 0.052(6) Uani 0.297(4) 1 d D U P A 2
H4YA H 0.084530 -0.464923 0.762447 0.078 Uiso 0.297(4) 1 calc R U P A 2
H4YB H 0.239061 -0.415758 0.821124 0.078 Uiso 0.297(4) 1 calc R U P A 2
H4YC H 0.193604 -0.391798 0.717920 0.078 Uiso 0.297(4) 1 calc R U P A 2
N5B N 0.1532(4) 0.2753(5) 0.6978(3) 0.0422(12) Uani 1 1 d . U . . .
H5BA H 0.066895 0.270929 0.685524 0.051 Uiso 1 1 calc R U . . .
H5BB H 0.205662 0.312102 0.666435 0.051 Uiso 1 1 calc R U . . .
C5B C -0.0233(7) -0.2287(10) 0.8424(9) 0.077(4) Uani 0.703(4) 1 d D U P A 1
H5BC H -0.020259 -0.161983 0.902764 0.116 Uiso 0.703(4) 1 calc R U P A 1
H5BD H -0.086947 -0.305828 0.839051 0.116 Uiso 0.703(4) 1 calc R U P A 1
H5BE H -0.052271 -0.204907 0.783724 0.116 Uiso 0.703(4) 1 calc R U P A 1
C5Y C -0.008(2) -0.278(2) 0.752(2) 0.088(9) Uani 0.297(4) 1 d D U P A 2
H5YA H -0.045292 -0.206338 0.769521 0.133 Uiso 0.297(4) 1 calc R U P A 2
H5YB H -0.074626 -0.353598 0.748937 0.133 Uiso 0.297(4) 1 calc R U P A 2
H5YC H 0.014986 -0.288658 0.687606 0.133 Uiso 0.297(4) 1 calc R U P A 2
N6B N 0.5077(4) 0.1798(4) 0.8587(4) 0.0406(12) Uani 1 1 d . U . . .
H6BA H 0.560256 0.217507 0.827906 0.049 Uiso 1 1 calc R U . . .
H6BB H 0.541080 0.144831 0.900543 0.049 Uiso 1 1 calc R U . . .
C6B C 0.4882(6) -0.2222(5) 0.8974(5) 0.0453(14) Uani 1 1 d . U . . .
H6BC H 0.449729 -0.294585 0.916413 0.068 Uiso 1 1 calc R U . . .
H6BD H 0.582613 -0.217345 0.896713 0.068 Uiso 1 1 calc R U . . .
H6BE H 0.438265 -0.231002 0.830863 0.068 Uiso 1 1 calc R U . . .
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'
Cl Cl 0.1484 0.1585 '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'
S S 0.1246 0.1234 '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
Cl1A Cu1A Cu1A 94.43(3) . 2_666 ?
O1A Cu1A Cu1A 132.66(11) . 2_666 ?
O1A Cu1A Cl1A 96.31(13) . . ?
O1A Cu1A N1A 91.64(16) . . ?
O2A Cu1A Cu1A 38.47(8) . 2_666 ?
O2A Cu1A Cu1A 38.82(9) 2_666 2_666 ?
O2A Cu1A Cl1A 93.57(9) . . ?
O2A Cu1A Cl1A 93.35(9) 2_666 . ?
O2A Cu1A O1A 167.52(13) . . ?
O2A Cu1A O1A 94.51(15) 2_666 . ?
O2A Cu1A O2A 77.28(13) 2_666 . ?
O2A Cu1A N1A 93.23(12) . . ?
O2A Cu1A N1A 160.30(11) 2_666 . ?
N1A Cu1A Cu1A 129.54(9) . 2_666 ?
N1A Cu1A Cl1A 104.56(8) . . ?
O1A S1A C4A 102.0(3) . . ?
O1A S1A C5A 103.3(4) . . ?
C4A S1A C5A 96.6(4) . . ?
O1A S1Z C4A 98.4(3) . . ?
O1A S1Z C5Z 94.2(8) . . ?
C5Z S1Z C4A 109.3(8) . . ?
S1A O1A Cu1A 115.5(3) . . ?
S1Z O1A Cu1A 159.5(3) . . ?
Cu1A O2A Cu1A 102.72(13) 2_666 . ?
C6A O2A Cu1A 125.6(3) . 2_666 ?
C6A O2A Cu1A 123.3(3) . . ?
C2A N3A C3A 120.0 . . ?
N3A C2A N2A 120.0 . . ?
N5A C2A N3A 120.4(2) . . ?
N5A C2A N2A 119.6(2) . . ?
C1A N2A C2A 120.0 . . ?
N2A C1A N1A 120.0 . . ?
N4A C1A N2A 118.9(2) . . ?
N4A C1A N1A 121.1(2) . . ?
C1A N1A Cu1A 122.64(13) . . ?
C1A N1A C3A 120.0 . . ?
C3A N1A Cu1A 115.33(12) . . ?
N1A C3A N3A 120.0 . . ?
N6A C3A N3A 119.1(2) . . ?
N6A C3A N1A 120.9(2) . . ?
C1A N4A H4AA 120.0 . . ?
C1A N4A H4AB 120.0 . . ?
H4AA N4A H4AB 120.0 . . ?
S1A C4A H4AC 109.5 . . ?
S1A C4A H4AD 109.5 . . ?
S1A C4A H4AE 109.5 . . ?
S1Z C4A H4AF 109.5 . . ?
S1Z C4A H4AG 109.5 . . ?
S1Z C4A H4AH 109.5 . . ?
H4AC C4A H4AD 109.5 . . ?
H4AC C4A H4AE 109.5 . . ?
H4AD C4A H4AE 109.5 . . ?
H4AF C4A H4AG 109.5 . . ?
H4AF C4A H4AH 109.5 . . ?
H4AG C4A H4AH 109.5 . . ?
C2A N5A H5AA 120.0 . . ?
C2A N5A H5AB 120.0 . . ?
H5AA N5A H5AB 120.0 . . ?
S1A C5A H5AC 109.5 . . ?
S1A C5A H5AD 109.5 . . ?
S1A C5A H5AE 109.5 . . ?
H5AC C5A H5AD 109.5 . . ?
H5AC C5A H5AE 109.5 . . ?
H5AD C5A H5AE 109.5 . . ?
S1Z C5Z H5ZA 109.5 . . ?
S1Z C5Z H5ZB 109.5 . . ?
S1Z C5Z H5ZC 109.5 . . ?
H5ZA C5Z H5ZB 109.5 . . ?
H5ZA C5Z H5ZC 109.5 . . ?
H5ZB C5Z H5ZC 109.5 . . ?
C3A N6A H6AA 120.0 . . ?
C3A N6A H6AB 120.0 . . ?
H6AA N6A H6AB 120.0 . . ?
O2A C6A H6AC 109.5 . . ?
O2A C6A H6AD 109.5 . . ?
O2A C6A H6AE 109.5 . . ?
H6AC C6A H6AD 109.5 . . ?
H6AC C6A H6AE 109.5 . . ?
H6AD C6A H6AE 109.5 . . ?
Cl1B Cu1B Cu1B 97.63(4) . 2_657 ?
O1B Cu1B Cu1B 134.47(13) . 2_657 ?
O1B Cu1B Cl1B 95.62(11) . . ?
O1B Cu1B N1B 88.49(15) . . ?
N1B Cu1B Cu1B 128.49(9) . 2_657 ?
N1B Cu1B Cl1B 105.76(8) . . ?
O2B Cu1B Cu1B 38.89(9) . 2_657 ?
O2B Cu1B Cu1B 38.96(8) 2_657 2_657 ?
O2B Cu1B Cl1B 95.48(9) 2_657 . ?
O2B Cu1B Cl1B 96.37(9) . . ?
O2B Cu1B O1B 168.03(15) 2_657 . ?
O2B Cu1B O1B 96.46(16) . . ?
O2B Cu1B N1B 156.76(11) . . ?
O2B Cu1B N1B 92.80(12) 2_657 . ?
O2B Cu1B O2B 77.85(13) 2_657 . ?
O1B S1B C4B 100.6(5) . . ?
O1B S1B C4Y 114.3(8) . . ?
O1B S1B C5B 107.2(4) . . ?
O1B S1B C5Y 100.1(10) . . ?
C4B S1B C5B 100.2(7) . . ?
C5Y S1B C4Y 91.6(12) . . ?
S1B O1B Cu1B 123.6(2) . . ?
C3B N1B Cu1B 115.43(12) . . ?
C3B N1B C1B 120.0 . . ?
C1B N1B Cu1B 120.77(13) . . ?
N3B C3B N1B 120.0 . . ?
N6B C3B N1B 121.2(2) . . ?
N6B C3B N3B 118.8(2) . . ?
C3B N3B C2B 120.0 . . ?
N2B C2B N3B 120.0 . . ?
N5B C2B N3B 121.1(2) . . ?
N5B C2B N2B 118.9(2) . . ?
C2B N2B C1B 120.0 . . ?
N2B C1B N1B 120.0 . . ?
N4B C1B N1B 120.5(2) . . ?
N4B C1B N2B 119.3(2) . . ?
Cu1B O2B Cu1B 102.15(13) 2_657 . ?
C6B O2B Cu1B 126.4(3) . . ?
C6B O2B Cu1B 121.6(3) . 2_657 ?
C1B N4B H4BA 120.0 . . ?
C1B N4B H4BB 120.0 . . ?
H4BA N4B H4BB 120.0 . . ?
S1B C4B H4BC 109.5 . . ?
S1B C4B H4BD 109.5 . . ?
S1B C4B H4BE 109.5 . . ?
H4BC C4B H4BD 109.5 . . ?
H4BC C4B H4BE 109.5 . . ?
H4BD C4B H4BE 109.5 . . ?
S1B C4Y H4YA 109.5 . . ?
S1B C4Y H4YB 109.5 . . ?
S1B C4Y H4YC 109.5 . . ?
H4YA C4Y H4YB 109.5 . . ?
H4YA C4Y H4YC 109.5 . . ?
H4YB C4Y H4YC 109.5 . . ?
C2B N5B H5BA 120.0 . . ?
C2B N5B H5BB 120.0 . . ?
H5BA N5B H5BB 120.0 . . ?
S1B C5B H5BC 109.5 . . ?
S1B C5B H5BD 109.5 . . ?
S1B C5B H5BE 109.5 . . ?
H5BC C5B H5BD 109.5 . . ?
H5BC C5B H5BE 109.5 . . ?
H5BD C5B H5BE 109.5 . . ?
S1B C5Y H5YA 109.5 . . ?
S1B C5Y H5YB 109.5 . . ?
S1B C5Y H5YC 109.5 . . ?
H5YA C5Y H5YB 109.5 . . ?
H5YA C5Y H5YC 109.5 . . ?
H5YB C5Y H5YC 109.5 . . ?
C3B N6B H6BA 120.0 . . ?
C3B N6B H6BB 120.0 . . ?
H6BA N6B H6BB 120.0 . . ?
O2B C6B H6BC 109.5 . . ?
O2B C6B H6BD 109.5 . . ?
O2B C6B H6BE 109.5 . . ?
H6BC C6B H6BD 109.5 . . ?
H6BC C6B H6BE 109.5 . . ?
H6BD C6B H6BE 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
Cu1A Cu1A 3.0122(10) 2_666 ?
Cu1A Cl1A 2.6288(11) . ?
Cu1A O1A 1.962(3) . ?
Cu1A O2A 1.936(3) . ?
Cu1A O2A 1.921(3) 2_666 ?
Cu1A N1A 1.9839(18) . ?
S1A O1A 1.621(4) . ?
S1A C4A 1.693(6) . ?
S1A C5A 1.775(6) . ?
S1Z O1A 1.483(5) . ?
S1Z C4A 1.902(6) . ?
S1Z C5Z 1.784(8) . ?
O2A C6A 1.417(6) . ?
N3A C2A 1.3900 . ?
N3A C3A 1.3900 . ?
C2A N2A 1.3900 . ?
C2A N5A 1.224(4) . ?
N2A C1A 1.3900 . ?
C1A N1A 1.3900 . ?
C1A N4A 1.248(4) . ?
N1A C3A 1.3900 . ?
C3A N6A 1.249(4) . ?
N4A H4AA 0.8800 . ?
N4A H4AB 0.8800 . ?
C4A H4AC 0.9800 . ?
C4A H4AD 0.9800 . ?
C4A H4AE 0.9800 . ?
C4A H4AF 0.9800 . ?
C4A H4AG 0.9800 . ?
C4A H4AH 0.9800 . ?
N5A H5AA 0.8800 . ?
N5A H5AB 0.8800 . ?
C5A H5AC 0.9800 . ?
C5A H5AD 0.9800 . ?
C5A H5AE 0.9800 . ?
C5Z H5ZA 0.9800 . ?
C5Z H5ZB 0.9800 . ?
C5Z H5ZC 0.9800 . ?
N6A H6AA 0.8800 . ?
N6A H6AB 0.8800 . ?
C6A H6AC 0.9800 . ?
C6A H6AD 0.9800 . ?
C6A H6AE 0.9800 . ?
Cu1B Cu1B 3.0049(10) 2_657 ?
Cu1B Cl1B 2.5784(12) . ?
Cu1B O1B 1.952(4) . ?
Cu1B N1B 2.001(2) . ?
Cu1B O2B 1.933(3) . ?
Cu1B O2B 1.930(3) 2_657 ?
S1B O1B 1.517(4) . ?
S1B C4B 1.762(7) . ?
S1B C4Y 1.789(8) . ?
S1B C5B 1.781(7) . ?
S1B C5Y 1.784(8) . ?
N1B C3B 1.3900 . ?
N1B C1B 1.3900 . ?
C3B N3B 1.3900 . ?
C3B N6B 1.253(4) . ?
N3B C2B 1.3900 . ?
C2B N2B 1.3900 . ?
C2B N5B 1.227(4) . ?
N2B C1B 1.3900 . ?
C1B N4B 1.236(4) . ?
O2B C6B 1.412(6) . ?
N4B H4BA 0.8800 . ?
N4B H4BB 0.8800 . ?
C4B H4BC 0.9800 . ?
C4B H4BD 0.9800 . ?
C4B H4BE 0.9800 . ?
C4Y H4YA 0.9800 . ?
C4Y H4YB 0.9800 . ?
C4Y H4YC 0.9800 . ?
N5B H5BA 0.8800 . ?
N5B H5BB 0.8800 . ?
C5B H5BC 0.9800 . ?
C5B H5BD 0.9800 . ?
C5B H5BE 0.9800 . ?
C5Y H5YA 0.9800 . ?
C5Y H5YB 0.9800 . ?
C5Y H5YC 0.9800 . ?
N6B H6BA 0.8800 . ?
N6B H6BB 0.8800 . ?
C6B H6BC 0.9800 . ?
C6B H6BD 0.9800 . ?
C6B H6BE 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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1A N1A C3A N3A 164.2(2) . . . . ?
Cu1A N1A C3A N6A -17.4(5) . . . . ?
N3A C2A N2A C1A 0.0 . . . . ?
C2A N3A C3A N1A 0.0 . . . . ?
C2A N3A C3A N6A -178.4(5) . . . . ?
C2A N2A C1A N1A 0.0 . . . . ?
C2A N2A C1A N4A -178.5(3) . . . . ?
N2A C1A N1A Cu1A -163.1(2) . . . . ?
N2A C1A N1A C3A 0.0 . . . . ?
C1A N1A C3A N3A 0.0 . . . . ?
C1A N1A C3A N6A 178.4(5) . . . . ?
C3A N3A C2A N2A 0.0 . . . . ?
C3A N3A C2A N5A -179.5(4) . . . . ?
N4A C1A N1A Cu1A 15.5(3) . . . . ?
N4A C1A N1A C3A 178.5(4) . . . . ?
C4A S1A O1A Cu1A -139.4(3) . . . . ?
C4A S1Z O1A Cu1A -120.8(9) . . . . ?
N5A C2A N2A C1A 179.5(4) . . . . ?
C5A S1A O1A Cu1A 120.7(4) . . . . ?
C5Z S1Z O1A Cu1A -10.6(13) . . . . ?
Cu1B N1B C3B N3B 158.2(2) . . . . ?
Cu1B N1B C3B N6B -22.6(4) . . . . ?
Cu1B N1B C1B N2B -157.1(2) . . . . ?
Cu1B N1B C1B N4B 29.0(5) . . . . ?
N1B C3B N3B C2B 0.0 . . . . ?
C3B N1B C1B N2B 0.0 . . . . ?
C3B N1B C1B N4B -174.0(5) . . . . ?
C3B N3B C2B N2B 0.0 . . . . ?
C3B N3B C2B N5B -177.7(4) . . . . ?
N3B C2B N2B C1B 0.0 . . . . ?
C2B N2B C1B N1B 0.0 . . . . ?
C2B N2B C1B N4B 174.1(5) . . . . ?
C1B N1B C3B N3B 0.0 . . . . ?
C1B N1B C3B N6B 179.2(4) . . . . ?
C4B S1B O1B Cu1B -151.4(7) . . . . ?
C4Y S1B O1B Cu1B -115.4(9) . . . . ?
N5B C2B N2B C1B 177.7(4) . . . . ?
C5B S1B O1B Cu1B 104.2(5) . . . . ?
C5Y S1B O1B Cu1B 148.2(11) . . . . ?
N6B C3B N3B C2B -179.2(4) . . . . ?
