#------------------------------------------------------------------------------
#$Date: 2019-12-26 20:31:39 +0200 (Thu, 26 Dec 2019) $
#$Revision: 246061 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/68/1556829.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_1556829
loop_
_publ_author_name
'Park, In-Hyeok'
'Kang, Yunji'
'Lee, Eunji'
'Ju, Huiyeong'
'Kim, Seulgi'
'Seo, Sujin'
'Jung, Jong Hwa'
'Lee, Shim Sung'
_publ_section_title
;
 Snapshot and crystallographic observations of kinetic and thermodynamic
 products for NO₂S₂ macrocyclic complexes.
;
_journal_issue                   'Pt 1'
_journal_name_full               IUCrJ
_journal_page_first              45
_journal_page_last               53
_journal_paper_doi               10.1107/S2052252517015081
_journal_volume                  5
_journal_year                    2018
_chemical_formula_sum            'C30 H29 Cl2 Cu2 I2 N O2 S2'
_chemical_formula_weight         951.44
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                93.290(2)
_cell_angle_beta                 95.681(2)
_cell_angle_gamma                118.683(2)
_cell_formula_units_Z            2
_cell_length_a                   11.7925(4)
_cell_length_b                   11.9665(4)
_cell_length_c                   13.4375(4)
_cell_measurement_reflns_used    6962
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.96
_cell_measurement_theta_min      2.33
_cell_volume                     1643.38(10)
_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  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_av_sigmaI/netI    0.0435
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            22525
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.53
_exptl_absorpt_coefficient_mu    3.491
_exptl_absorpt_correction_T_max  0.8730
_exptl_absorpt_correction_T_min  0.7216
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.923
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             924
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         3.298
_refine_diff_density_min         -2.776
_refine_diff_density_rms         0.279
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         6174
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.0935
_refine_ls_R_factor_gt           0.0738
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1254P)²+21.3275P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2191
_refine_ls_wR_factor_ref         0.2336
_reflns_number_gt                4789
_reflns_number_total             6174
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            yc5012.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/IUCr/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        1643.38(9)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1556829
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cu1 Cu 0.70988(12) 0.20707(12) 0.86183(9) 0.0224(3) Uani 1 1 d .
Cu2 Cu 0.93539(15) 0.88287(15) 0.46019(11) 0.0389(4) Uani 1 1 d .
I1 I 0.91757(7) 1.05828(7) 0.36858(5) 0.0316(2) Uani 1 1 d .
I2 I 0.81705(8) 0.65719(8) 0.37430(6) 0.0446(3) Uani 1 1 d .
S1 S 0.4984(2) 0.1255(2) 0.79061(18) 0.0230(5) Uani 1 1 d .
S2 S 0.8488(2) 0.2193(3) 0.75367(18) 0.0230(5) Uani 1 1 d .
O1 O 0.7952(6) 0.0632(7) 0.9593(5) 0.0235(15) Uani 1 1 d .
O2 O 0.7012(7) 0.4240(8) 0.8932(5) 0.0299(16) Uani 1 1 d .
N1 N 0.7811(7) 0.2833(8) 1.0081(6) 0.0201(17) Uani 1 1 d .
C1 C 0.7805(10) 0.2112(10) 1.0804(8) 0.025(2) Uani 1 1 d .
C2 C 0.8167(11) 0.2578(13) 1.1816(8) 0.036(3) Uani 1 1 d .
H2A H 0.8166 0.2040 1.2309 0.043 Uiso 1 1 calc R
C3 C 0.8536(12) 0.3866(13) 1.2093(8) 0.040(3) Uani 1 1 d .
H3A H 0.8766 0.4217 1.2782 0.048 Uiso 1 1 calc R
C4 C 0.8557(11) 0.4606(11) 1.1351(8) 0.032(2) Uani 1 1 d .
H4A H 0.8811 0.5484 1.1520 0.038 Uiso 1 1 calc R
C5 C 0.8216(9) 0.4085(10) 1.0371(8) 0.024(2) Uani 1 1 d .
C6 C 0.8290(10) 0.4888(11) 0.9526(8) 0.028(2) Uani 1 1 d .
H6A H 0.8511 0.5766 0.9798 0.033 Uiso 1 1 calc R
H6B H 0.8963 0.4946 0.9113 0.033 Uiso 1 1 calc R
C7 C 0.6853(10) 0.4511(10) 0.7984(8) 0.025(2) Uani 1 1 d .
C8 C 0.7804(11) 0.5512(11) 0.7562(8) 0.031(2) Uani 1 1 d .
H8A H 0.8640 0.6052 0.7942 0.037 Uiso 1 1 calc R
C9 C 0.7533(14) 0.5724(12) 0.6582(9) 0.040(3) Uani 1 1 d .
H9A H 0.8181 0.6409 0.6292 0.048 Uiso 1 1 calc R
C10 C 0.6316(12) 0.4932(12) 0.6035(8) 0.035(3) Uani 1 1 d .
H10A H 0.6126 0.5070 0.5364 0.042 Uiso 1 1 calc R
C11 C 0.5380(12) 0.3947(11) 0.6457(8) 0.032(2) Uani 1 1 d .
H11A H 0.4542 0.3418 0.6075 0.038 Uiso 1 1 calc R
C12 C 0.5629(10) 0.3706(11) 0.7431(8) 0.027(2) Uani 1 1 d .
C13 C 0.4656(10) 0.2597(11) 0.7898(8) 0.028(2) Uani 1 1 d .
H13A H 0.3773 0.2293 0.7524 0.034 Uiso 1 1 calc R
H13B H 0.4655 0.2897 0.8600 0.034 Uiso 1 1 calc R
C14 C 0.4865(10) 0.0887(11) 0.6555(8) 0.027(2) Uani 1 1 d .
H14A H 0.3964 0.0605 0.6230 0.033 Uiso 1 1 calc R
H14B H 0.5466 0.1669 0.6273 0.033 Uiso 1 1 calc R
C15 C 0.5209(10) -0.0159(11) 0.6331(7) 0.026(2) Uani 1 1 d .
C16 C 0.4209(11) -0.1414(11) 0.6226(8) 0.032(2) Uani 1 1 d .
H16A H 0.3340 -0.1599 0.6281 0.039 Uiso 1 1 calc R
C17 C 0.4494(14) -0.2415(12) 0.6038(9) 0.042(3) Uani 1 1 d .
H17A H 0.3810 -0.3279 0.5976 0.050 Uiso 1 1 calc R
C18 C 0.5712(14) -0.2175(13) 0.5944(9) 0.042(3) Uani 1 1 d .
H18A H 0.5887 -0.2863 0.5823 0.050 Uiso 1 1 calc R
C19 C 0.6697(12) -0.0934(12) 0.6024(8) 0.033(3) Uani 1 1 d .
H19A H 0.7551 -0.0770 0.5939 0.040 Uiso 1 1 calc R
C20 C 0.6479(10) 0.0107(11) 0.6230(7) 0.027(2) Uani 1 1 d .
C21 C 0.7589(10) 0.1449(11) 0.6275(8) 0.029(2) Uani 1 1 d .
H21A H 0.7240 0.1990 0.5999 0.035 Uiso 1 1 calc R
H21B H 0.8209 0.1438 0.5834 0.035 Uiso 1 1 calc R
C22 C 0.9016(10) 0.1037(11) 0.7823(8) 0.026(2) Uani 1 1 d .
H22A H 0.8239 0.0184 0.7816 0.031 Uiso 1 1 calc R
H22B H 0.9514 0.0966 0.7294 0.031 Uiso 1 1 calc R
C23 C 0.9865(9) 0.1410(9) 0.8843(7) 0.021(2) Uani 1 1 d .
C24 C 1.1195(10) 0.1886(11) 0.8918(9) 0.030(2) Uani 1 1 d .
H24A H 1.1592 0.2063 0.8322 0.037 Uiso 1 1 calc R
C25 C 1.1963(10) 0.2110(11) 0.9815(8) 0.027(2) Uani 1 1 d .
H25A H 1.2875 0.2425 0.9840 0.033 Uiso 1 1 calc R
C26 C 1.1398(10) 0.1875(10) 1.0690(9) 0.030(2) Uani 1 1 d .
H26A H 1.1926 0.2035 1.1319 0.036 Uiso 1 1 calc R
C27 C 1.0058(10) 0.1405(10) 1.0650(8) 0.027(2) Uani 1 1 d .
H27A H 0.9667 0.1242 1.1248 0.032 Uiso 1 1 calc R
C28 C 0.9301(9) 0.1176(9) 0.9719(8) 0.022(2) Uani 1 1 d .
C29 C 0.7380(10) 0.0730(11) 1.0450(8) 0.028(2) Uani 1 1 d .
H29A H 0.7638 0.0345 1.1000 0.034 Uiso 1 1 calc R
H29B H 0.6417 0.0244 1.0280 0.034 Uiso 1 1 calc R
Cl1S Cl 0.5146(9) 0.7735(11) 0.8731(8) 0.171(4) Uani 1 1 d D
Cl2S Cl 0.4434(9) 0.5256(9) 0.9127(7) 0.148(3) Uani 1 1 d D
C1S C 0.4817(16) 0.6243(11) 0.8211(12) 0.070(5) Uani 1 1 d D
H1SA H 0.4078 0.5902 0.7654 0.084 Uiso 1 1 calc R
H1SB H 0.5591 0.6303 0.7937 0.084 Uiso 1 1 calc R
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'
S S 0.1246 0.1234 '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'
I I -0.4742 1.8119 '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
N1 Cu1 S2 119.6(2) . .
N1 Cu1 S1 125.1(2) . .
S2 Cu1 S1 115.05(10) . .
I2 Cu2 Cu2 176.68(10) . 2_776
I2 Cu2 I1 118.37(6) . .
Cu2 Cu2 I1 60.26(6) 2_776 .
I2 Cu2 I1 121.12(7) . 2_776
Cu2 Cu2 I1 60.15(6) 2_776 2_776
I1 Cu2 I1 120.42(6) . 2_776
Cu2 I1 Cu2 59.58(6) . 2_776
C14 S1 C13 98.8(5) . .
C14 S1 Cu1 108.9(3) . .
C13 S1 Cu1 106.8(4) . .
C22 S2 C21 98.4(5) . .
C22 S2 Cu1 107.2(4) . .
C21 S2 Cu1 110.3(3) . .
C28 O1 C29 117.0(8) . .
C7 O2 C6 119.7(8) . .
C1 N1 C5 117.1(8) . .
C1 N1 Cu1 122.0(7) . .
C5 N1 Cu1 120.7(7) . .
N1 C1 C2 123.3(10) . .
N1 C1 C29 115.6(9) . .
C2 C1 C29 121.1(10) . .
C1 C2 C3 118.1(11) . .
C4 C3 C2 118.5(10) . .
C5 C4 C3 119.9(11) . .
N1 C5 C4 123.0(10) . .
N1 C5 C6 115.5(9) . .
C4 C5 C6 121.5(10) . .
O2 C6 C5 105.6(8) . .
O2 C7 C8 124.6(10) . .
O2 C7 C12 114.9(10) . .
C8 C7 C12 120.5(10) . .
C7 C8 C9 120.1(11) . .
C10 C9 C8 119.5(12) . .
C11 C10 C9 120.2(11) . .
C10 C11 C12 121.5(11) . .
C11 C12 C7 118.2(11) . .
C11 C12 C13 123.1(10) . .
C7 C12 C13 118.7(10) . .
C12 C13 S1 113.5(7) . .
C15 C14 S1 110.7(7) . .
C16 C15 C20 120.2(10) . .
C16 C15 C14 117.4(9) . .
C20 C15 C14 122.5(10) . .
C15 C16 C17 119.1(11) . .
C18 C17 C16 121.4(12) . .
C17 C18 C19 119.6(11) . .
C18 C19 C20 121.7(11) . .
C15 C20 C19 118.0(10) . .
C15 C20 C21 122.6(10) . .
C19 C20 C21 119.3(9) . .
C20 C21 S2 114.9(7) . .
C23 C22 S2 112.2(7) . .
C24 C23 C28 118.2(9) . .
C24 C23 C22 121.1(9) . .
C28 C23 C22 120.4(9) . .
C25 C24 C23 122.4(10) . .
C24 C25 C26 119.3(10) . .
C25 C26 C27 120.2(10) . .
C28 C27 C26 119.0(10) . .
C23 C28 O1 115.7(9) . .
C23 C28 C27 120.8(9) . .
O1 C28 C27 123.4(9) . .
O1 C29 C1 111.2(8) . .
Cl2S C1S Cl1S 108.2(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N1 2.032(8) .
Cu1 S2 2.255(3) .
Cu1 S1 2.274(3) .
Cu2 I2 2.5057(17) .
Cu2 Cu2 2.561(3) 2_776
Cu2 I1 2.5757(17) .
Cu2 I1 2.5784(16) 2_776
I1 Cu2 2.5785(16) 2_776
S1 C14 1.818(10) .
S1 C13 1.825(10) .
S2 C22 1.815(10) .
S2 C21 1.832(10) .
O1 C28 1.387(12) .
O1 C29 1.417(12) .
O2 C7 1.349(12) .
O2 C6 1.442(12) .
N1 C1 1.334(13) .
N1 C5 1.355(13) .
C1 C2 1.382(15) .
C1 C29 1.510(16) .
C2 C3 1.401(18) .
C3 C4 1.365(18) .
C4 C5 1.358(15) .
C5 C6 1.511(15) .
C7 C8 1.389(16) .
C7 C12 1.392(15) .
C8 C9 1.390(16) .
C9 C10 1.380(18) .
C10 C11 1.372(18) .
C11 C12 1.390(15) .
C12 C13 1.499(16) .
C14 C15 1.514(15) .
C15 C16 1.382(16) .
C15 C20 1.396(14) .
C16 C17 1.407(16) .
C17 C18 1.344(19) .
C18 C19 1.366(19) .
C19 C20 1.405(15) .
C20 C21 1.501(16) .
C22 C23 1.518(14) .
C23 C24 1.379(14) .
C23 C28 1.386(14) .
C24 C25 1.363(15) .
C25 C26 1.385(16) .
C26 C27 1.394(15) .
C27 C28 1.393(15) .
Cl1S C1S 1.722(13) .
Cl2S C1S 1.697(13) .
