#------------------------------------------------------------------------------
#$Date: 2019-11-17 05:00:54 +0200 (Sun, 17 Nov 2019) $
#$Revision: 228008 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/15/7121569.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_7121569
loop_
_publ_author_name
'Nikolayenko, Varvara I.'
'van Wyk, Lisa M.'
'Munro, Orde Q.'
'Barbour, Leonard J.'
_publ_section_title
;
 Supramolecular solvatochromism: mechanistic insight from crystallography,
 spectroscopy and theory.
;
_journal_issue                   51
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              6975
_journal_page_last               6978
_journal_paper_doi               10.1039/c8cc02197j
_journal_volume                  54
_journal_year                    2018
_chemical_formula_moiety         'C32 H36 Cl4 Cu2 N8, 0.472(C8 H20 O)'
_chemical_formula_sum            'C35.78 H45.44 Cl4 Cu2 N8 O0.47'
_chemical_formula_weight         863.94
_chemical_name_common            5_343K
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2018-01-23 deposited with the CCDC.
2018-04-27 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 95.236(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.6706(8)
_cell_length_b                   13.3945(12)
_cell_length_c                   18.2327(17)
_cell_measurement_reflns_used    7749
_cell_measurement_temperature    343(2)
_cell_measurement_theta_max      28.136
_cell_measurement_theta_min      2.275
_cell_volume                     2108.7(3)
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_data_reduction        'SAINT (Bruker, 2016)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      343(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX CCD area -detector'
_diffrn_measurement_method       ω
_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  0.2270
_diffrn_reflns_av_sigmaI/netI    0.1397
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            31310
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         28.35
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    1.298
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6479
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, 2012'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             891.7
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.777
_refine_diff_density_min         -0.527
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         5254
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.2449
_refine_ls_R_factor_gt           0.1067
_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)+(0.0780P)²+6.0982P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2085
_refine_ls_wR_factor_ref         0.2767
_reflns_number_gt                2236
_reflns_number_total             5254
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8cc02197j3.cif
_cod_data_source_block           5_343K
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_hydrogen_treatment' value 'Constr' changed to 'constr'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7121568--7121574.cif.
;
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7121569
_platon_squeeze_void_probe_radius 1.20
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.29046(11) 0.68955(7) 0.10509(5) 0.0637(4) Uani 1 1 d . . .
Cl2 Cl 0.5078(3) 0.6342(2) 0.05974(13) 0.0895(8) Uani 1 1 d . . .
N1 N 0.3849(8) 0.8070(5) 0.1584(4) 0.0738(19) Uani 1 1 d . . .
N3 N 0.0601(7) 1.3823(5) 0.0545(3) 0.0630(17) Uani 1 1 d . . .
N4 N -0.1503(7) 1.3532(5) -0.0203(3) 0.0593(16) Uani 1 1 d . . .
N2 N 0.4248(9) 0.9416(5) 0.2232(4) 0.0734(19) Uani 1 1 d . . .
C15 C 0.0003(10) 1.3352(6) -0.0080(4) 0.062(2) Uani 1 1 d . . .
C14 C -0.1873(10) 1.4164(7) 0.0362(4) 0.072(2) Uani 1 1 d . . .
H14 H -0.2854 1.4417 0.0419 0.086 Uiso 1 1 calc R . .
C16 C 0.0953(10) 1.2732(7) -0.0536(5) 0.086(3) Uani 1 1 d . . .
H16A H 0.0384 1.2602 -0.1003 0.130 Uiso 1 1 calc R . .
H16B H 0.1200 1.2112 -0.0289 0.130 Uiso 1 1 calc R . .
H16C H 0.1892 1.3081 -0.0613 0.130 Uiso 1 1 calc R . .
C1 C 0.5404(12) 0.8324(8) 0.1601(6) 0.095(3) Uani 1 1 d . . .
H1 H 0.6160 0.7974 0.1377 0.114 Uiso 1 1 calc R . .
C2 C 0.5618(13) 0.9150(9) 0.1990(6) 0.101(3) Uani 1 1 d . . .
H2 H 0.6550 0.9491 0.2082 0.121 Uiso 1 1 calc R . .
C4 C 0.1577(14) 0.8798(9) 0.2107(8) 0.134(5) Uani 1 1 d . . .
H4A H 0.1507 0.9111 0.2577 0.201 Uiso 1 1 calc R . .
H4B H 0.1149 0.8137 0.2116 0.201 Uiso 1 1 calc R . .
H4C H 0.1007 0.9183 0.1730 0.201 Uiso 1 1 calc R . .
C9 C 0.2621(10) 1.2872(6) 0.1307(4) 0.060(2) Uani 1 1 d . . .
C12 C 0.2206(9) 1.3808(6) 0.0863(5) 0.072(2) Uani 1 1 d . . .
H12A H 0.2390 1.4387 0.1178 0.086 Uiso 1 1 calc R . .
H12B H 0.2881 1.3860 0.0469 0.086 Uiso 1 1 calc R . .
C6 C 0.3517(11) 1.1223(6) 0.2171(5) 0.069(2) Uani 1 1 d . . .
C7 C 0.4530(11) 1.1690(8) 0.1759(5) 0.088(3) Uani 1 1 d . . .
H7 H 0.5538 1.1451 0.1767 0.105 Uiso 1 1 calc R . .
C10 C 0.1600(12) 1.2402(8) 0.1716(6) 0.091(3) Uani 1 1 d . . .
H10 H 0.0584 1.2627 0.1705 0.109 Uiso 1 1 calc R . .
C11 C 0.2083(13) 1.1579(8) 0.2153(6) 0.094(3) Uani 1 1 d . . .
H11 H 0.1381 1.1274 0.2437 0.113 Uiso 1 1 calc R . .
C8 C 0.4100(11) 1.2517(8) 0.1323(5) 0.087(3) Uani 1 1 d . . .
H8 H 0.4814 1.2824 0.1046 0.105 Uiso 1 1 calc R . .
C5 C 0.4015(13) 1.0329(7) 0.2648(5) 0.095(3) Uani 1 1 d . . .
H5A H 0.4973 1.0492 0.2940 0.114 Uiso 1 1 calc R . .
H5B H 0.3234 1.0203 0.2985 0.114 Uiso 1 1 calc R . .
C3 C 0.3214(11) 0.8739(7) 0.1953(5) 0.075(2) Uani 1 1 d . . .
C13 C -0.0586(10) 1.4352(7) 0.0817(5) 0.076(2) Uani 1 1 d . . .
H13 H -0.0515 1.4760 0.1231 0.091 Uiso 1 1 calc R . .
Cl1 Cl 0.1657(3) 0.61916(18) 0.19643(12) 0.0787(7) Uani 1 1 d . . .
C3A C -0.098(3) 1.039(5) 0.0470(19) 0.31(3) Uiso 0.472(15) 1 d PD A -1
H3A1 H -0.0680 1.1081 0.0572 0.376 Uiso 0.472(15) 1 calc PR A -1
H3A2 H -0.0844 1.0030 0.0931 0.376 Uiso 0.472(15) 1 calc PR A -1
O1A O 0.0000 1.0000 0.0000 0.143(11) Uiso 0.472(15) 2 d SPD . .
C2A C 0.1537(17) 0.983(5) 0.019(2) 0.31(3) Uiso 0.472(15) 1 d PD A -1
H2A1 H 0.1661 0.9474 0.0659 0.376 Uiso 0.472(15) 1 calc PR A -1
H2A2 H 0.2084 1.0456 0.0252 0.376 Uiso 0.472(15) 1 calc PR A -1
C4A C -0.271(4) 1.037(7) 0.019(4) 0.33(4) Uiso 0.472(15) 1 d PD A -1
H4A1 H -0.3309 1.0660 0.0556 0.499 Uiso 0.472(15) 1 calc PR A -1
H4A2 H -0.3035 0.9697 0.0097 0.499 Uiso 0.472(15) 1 calc PR A -1
H4A3 H -0.2874 1.0754 -0.0257 0.499 Uiso 0.472(15) 1 calc PR A -1
C1A C 0.223(8) 0.920(7) -0.041(3) 0.39(6) Uiso 0.472(15) 1 d PD A -1
H1A1 H 0.3306 0.9071 -0.0260 0.584 Uiso 0.472(15) 1 calc PR A -1
H1A2 H 0.2138 0.9557 -0.0863 0.584 Uiso 0.472(15) 1 calc PR A -1
H1A3 H 0.1686 0.8575 -0.0466 0.584 Uiso 0.472(15) 1 calc PR A -1
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'
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'
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
N4 Cu1 N1 144.5(3) 3_575 .
N4 Cu1 Cl2 95.35(19) 3_575 .
N1 Cu1 Cl2 96.9(2) . .
N4 Cu1 Cl1 98.9(2) 3_575 .
N1 Cu1 Cl1 99.9(2) . .
Cl2 Cu1 Cl1 127.08(10) . .
C3 N1 C1 106.3(8) . .
C3 N1 Cu1 129.5(7) . .
C1 N1 Cu1 124.1(7) . .
C15 N3 C13 107.4(7) . .
C15 N3 C12 127.0(7) . .
C13 N3 C12 125.5(7) . .
C15 N4 C14 106.0(6) . .
C15 N4 Cu1 127.5(5) . 3_575
C14 N4 Cu1 126.3(5) . 3_575
C3 N2 C2 105.9(8) . .
C3 N2 C5 130.0(9) . .
C2 N2 C5 123.8(9) . .
N4 C15 N3 110.5(7) . .
N4 C15 C16 126.7(7) . .
N3 C15 C16 122.8(8) . .
C13 C14 N4 109.5(7) . .
C13 C14 H14 125.3 . .
N4 C14 H14 125.3 . .
C15 C16 H16A 109.5 . .
C15 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C15 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C2 C1 N1 107.9(10) . .
C2 C1 H1 126.1 . .
N1 C1 H1 126.1 . .
C1 C2 N2 108.1(9) . .
C1 C2 H2 125.9 . .
N2 C2 H2 125.9 . .
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 . .
C10 C9 C8 118.8(8) . .
C10 C9 C12 122.6(8) . .
C8 C9 C12 118.4(8) . .
N3 C12 C9 113.2(7) . .
N3 C12 H12A 108.9 . .
C9 C12 H12A 108.9 . .
N3 C12 H12B 108.9 . .
C9 C12 H12B 108.9 . .
H12A C12 H12B 107.7 . .
C11 C6 C7 118.0(9) . .
C11 C6 C5 120.9(9) . .
C7 C6 C5 121.0(9) . .
C6 C7 C8 121.9(9) . .
C6 C7 H7 119.0 . .
C8 C7 H7 119.0 . .
C9 C10 C11 120.0(10) . .
C9 C10 H10 120.0 . .
C11 C10 H10 120.0 . .
C6 C11 C10 121.8(10) . .
C6 C11 H11 119.1 . .
C10 C11 H11 119.1 . .
C9 C8 C7 119.4(9) . .
C9 C8 H8 120.3 . .
C7 C8 H8 120.3 . .
N2 C5 C6 114.1(7) . .
N2 C5 H5A 108.7 . .
C6 C5 H5A 108.7 . .
N2 C5 H5B 108.7 . .
C6 C5 H5B 108.7 . .
H5A C5 H5B 107.6 . .
N1 C3 N2 111.7(8) . .
N1 C3 C4 127.4(9) . .
N2 C3 C4 120.8(9) . .
C14 C13 N3 106.6(7) . .
C14 C13 H13 126.7 . .
N3 C13 H13 126.7 . .
O1A C3A C4A 115(4) . .
O1A C3A H3A1 108.4 . .
C4A C3A H3A1 108.4 . .
O1A C3A H3A2 108.4 . .
C4A C3A H3A2 108.4 . .
H3A1 C3A H3A2 107.5 . .
C2A O1A C2A 179.998(5) 3_575 .
C2A O1A C3A 56.4(3) 3_575 .
C2A O1A C3A 123.6(3) . .
C2A O1A C3A 123.6(3) 3_575 3_575
C2A O1A C3A 56.4(3) . 3_575
C3A O1A C3A 179.999(8) . 3_575
O1A C2A C1A 110(4) . .
O1A C2A H2A1 109.6 . .
C1A C2A H2A1 109.6 . .
O1A C2A H2A2 109.6 . .
C1A C2A H2A2 109.6 . .
H2A1 C2A H2A2 108.1 . .
C3A C4A H4A1 109.5 . .
C3A C4A H4A2 109.5 . .
H4A1 C4A H4A2 109.5 . .
C3A C4A H4A3 109.5 . .
H4A1 C4A H4A3 109.5 . .
H4A2 C4A H4A3 109.5 . .
C2A C1A H1A1 109.5 . .
C2A C1A H1A2 109.5 . .
H1A1 C1A H1A2 109.5 . .
C2A C1A H1A3 109.5 . .
H1A1 C1A H1A3 109.5 . .
H1A2 C1A H1A3 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N4 1.963(6) 3_575
Cu1 N1 1.986(7) .
Cu1 Cl2 2.252(2) .
Cu1 Cl1 2.272(2) .
N1 C3 1.275(10) .
N1 C1 1.388(11) .
N3 C15 1.363(9) .
N3 C13 1.379(10) .
N3 C12 1.457(10) .
N4 C15 1.327(9) .
N4 C14 1.393(10) .
N4 Cu1 1.963(6) 3_575
N2 C3 1.343(11) .
N2 C2 1.352(12) .
N2 C5 1.462(11) .
C15 C16 1.478(11) .
C14 C13 1.351(11) .
C14 H14 0.9300 .
C16 H16A 0.9600 .
C16 H16B 0.9600 .
C16 H16C 0.9600 .
C1 C2 1.318(13) .
C1 H1 0.9300 .
C2 H2 0.9300 .
C4 C3 1.474(13) .
C4 H4A 0.9600 .
C4 H4B 0.9600 .
C4 H4C 0.9600 .
C9 C10 1.363(12) .
C9 C8 1.365(12) .
C9 C12 1.518(11) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C6 C11 1.329(13) .
C6 C7 1.360(12) .
C6 C5 1.519(12) .
C7 C8 1.393(13) .
C7 H7 0.9300 .
C10 C11 1.401(14) .
C10 H10 0.9300 .
C11 H11 0.9300 .
C8 H8 0.9300 .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C13 H13 0.9300 .
C3A O1A 1.367(2) .
C3A C4A 1.542(2) .
C3A H3A1 0.9700 .
C3A H3A2 0.9700 .
O1A C2A 1.366(2) 3_575
O1A C2A 1.366(2) .
O1A C3A 1.367(2) 3_575
C2A C1A 1.542(2) .
C2A H2A1 0.9700 .
C4A H4A1 0.9600 .
C4A H4A2 0.9600 .
C4A H4A3 0.9600 .
C1A H1A1 0.9600 .
C1A H1A2 0.9600 .
C1A H1A3 0.9600 .
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_4
N4 Cu1 N1 C3 68.5(10) 3_575 .
Cl2 Cu1 N1 C3 177.8(8) . .
Cl1 Cu1 N1 C3 -52.6(8) . .
N4 Cu1 N1 C1 -109.7(8) 3_575 .
Cl2 Cu1 N1 C1 -0.4(8) . .
Cl1 Cu1 N1 C1 129.2(7) . .
C14 N4 C15 N3 1.3(9) . .
Cu1 N4 C15 N3 176.2(5) 3_575 .
C14 N4 C15 C16 -178.9(8) . .
Cu1 N4 C15 C16 -4.0(13) 3_575 .
C13 N3 C15 N4 -1.9(9) . .
C12 N3 C15 N4 -179.9(7) . .
C13 N3 C15 C16 178.2(8) . .
C12 N3 C15 C16 0.3(13) . .
C15 N4 C14 C13 -0.1(9) . .
Cu1 N4 C14 C13 -175.1(6) 3_575 .
C3 N1 C1 C2 0.2(12) . .
Cu1 N1 C1 C2 178.7(7) . .
N1 C1 C2 N2 1.1(12) . .
C3 N2 C2 C1 -1.9(11) . .
C5 N2 C2 C1 -176.4(8) . .
C15 N3 C12 C9 -80.6(10) . .
C13 N3 C12 C9 101.8(9) . .
C10 C9 C12 N3 -35.0(11) . .
C8 C9 C12 N3 148.1(8) . .
C11 C6 C7 C8 -0.2(14) . .
C5 C6 C7 C8 -179.4(9) . .
C8 C9 C10 C11 1.1(14) . .
C12 C9 C10 C11 -175.8(8) . .
C7 C6 C11 C10 0.9(15) . .
C5 C6 C11 C10 -179.9(9) . .
C9 C10 C11 C6 -1.4(16) . .
C10 C9 C8 C7 -0.4(14) . .
C12 C9 C8 C7 176.7(8) . .
C6 C7 C8 C9 -0.1(15) . .
C3 N2 C5 C6 -82.6(12) . .
C2 N2 C5 C6 90.5(11) . .
C11 C6 C5 N2 108.6(11) . .
C7 C6 C5 N2 -72.2(12) . .
C1 N1 C3 N2 -1.4(11) . .
Cu1 N1 C3 N2 -179.9(6) . .
C1 N1 C3 C4 -179.1(11) . .
Cu1 N1 C3 C4 2.5(15) . .
C2 N2 C3 N1 2.1(10) . .
C5 N2 C3 N1 176.1(8) . .
C2 N2 C3 C4 179.9(10) . .
C5 N2 C3 C4 -6.0(15) . .
N4 C14 C13 N3 -1.1(10) . .
C15 N3 C13 C14 1.8(9) . .
C12 N3 C13 C14 179.8(8) . .
C4A C3A O1A C2A 9(6) . 3_575
C4A C3A O1A C2A -171(6) . .
C3A O1A C2A C1A 169(6) . .
C3A O1A C2A C1A -11(6) 3_575 .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.010 0.000 0.000 248 57 ' '
2 -0.025 0.500 0.500 248 57 ' '
