#------------------------------------------------------------------------------
#$Date: 2016-07-08 03:58:44 +0300 (Fri, 08 Jul 2016) $
#$Revision: 184289 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/05/2020548.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_2020548
loop_
_publ_author_name
'Mezei, Gellert'
_publ_section_title
;
 Sulfate-bridged dimeric trinuclear copper(II)--pyrazolate complex with
 three different terminal ligands
;
_journal_coeditor_code           GK2663
_journal_issue                   8
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_page_first              1064
_journal_paper_doi               10.1107/S2056989016010719
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac
'[Cu6 (O H)2 (S O4)2 (C3 H2 Cl N2)6 (C3 H7 N O)2 (H2 O)2], 4C3 H7 N O, 2H2 O'
_chemical_formula_moiety
'C24 H32 Cl6 Cu6 N14 O14 S2, 4(C3 H7 N O), 2(H2 O)'
_chemical_formula_sum            'C36 H64 Cl6 Cu6 N18 O20 S2'
_chemical_formula_weight         1727.11
_chemical_name_systematic
;Diaquahexakis(μ-4-chloropyrazolato-κ²N:N')bis(N,N-dimethylformamide)di-μ₃-hydroxido-bis(μ₄-sulfato-κ⁴O:O':O'':O'')hexacopper(II)
N,N-dimethylformamide tetrasolvate dihydrate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                90
_cell_angle_beta                 109.7740(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.70380(10)
_cell_length_b                   16.5265(2)
_cell_length_c                   16.6830(2)
_cell_measurement_reflns_used    6640
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.94
_cell_measurement_theta_min      2.59
_cell_volume                     3296.05(7)
_computing_cell_refinement
;
SAINT (Bruker, 2014)
;
_computing_data_collection
;
APEX2 (Bruker, 2014)
;
_computing_data_reduction
;
SAINT (Bruker, 2014)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0607
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            39853
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.718
_diffrn_reflns_theta_min         1.758
_exptl_absorpt_coefficient_mu    2.286
_exptl_absorpt_correction_T_max  0.8943
_exptl_absorpt_correction_T_min  0.6100
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2014)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.740
_exptl_crystal_description       prism
_exptl_crystal_F_000             1748
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.592
_refine_diff_density_min         -0.515
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     418
_refine_ls_number_reflns         8504
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0595
_refine_ls_R_factor_gt           0.0351
_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)+(0.0294P)²+1.2380P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0672
_refine_ls_wR_factor_ref         0.0751
_reflns_number_gt                6351
_reflns_number_total             8504
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            gk2663sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        3296.05(6)
_cod_database_code               2020548
_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   0.610
_shelx_estimated_absorpt_t_max   0.894
_shelxl_version_number           2014/6
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
Cu Cu1 0.88533(2) 0.98432(2) 0.92266(2) 0.01205(7) Uani d 1
Cu Cu2 0.84732(2) 0.78607(2) 0.89552(2) 0.01339(8) Uani d 1
Cu Cu3 0.71256(3) 0.89070(2) 1.00006(2) 0.01415(8) Uani d 1
S S1 1.02182(5) 1.14500(4) 0.90916(4) 0.01287(13) Uani d 1
Cl Cl1 1.14671(7) 0.88248(5) 0.71858(6) 0.0362(2) Uani d 1
Cl Cl2 0.50045(6) 0.57973(5) 0.93424(6) 0.0375(2) Uani d 1
Cl Cl3 0.69134(6) 1.23152(4) 1.07089(5) 0.02872(17) Uani d 1
O O1 0.78020(14) 0.89300(10) 0.90866(11) 0.0124(4) Uani d 1
H H1O 0.7316(19) 0.8995(17) 0.8661(13) 0.015 Uiso d 1
O O2 1.00215(13) 1.06890(10) 0.95164(11) 0.0137(4) Uani d 1
O O3 0.92608(14) 1.15827(11) 0.83199(12) 0.0181(4) Uani d 1
O O4 1.12603(14) 1.13455(11) 0.89049(12) 0.0162(4) Uani d 1
O O5 1.03357(14) 1.21179(10) 0.96983(11) 0.0156(4) Uani d 1
O O6 0.62509(15) 0.88937(11) 1.07932(12) 0.0193(4) Uani d 1
O O7 0.89793(15) 0.68175(11) 0.86138(13) 0.0191(4) Uani d 1
H H7A 0.855(2) 0.6528(16) 0.8274(16) 0.023 Uiso d 1
H H7B 0.9493(19) 0.6535(16) 0.8930(17) 0.023 Uiso d 1
O O8 0.07007(16) 0.59491(12) -0.04174(13) 0.0265(5) Uani d 1
O O9 -0.13195(15) 0.43846(12) 0.74393(13) 0.0264(5) Uani d 1
O O10 0.24177(18) 0.42323(14) 0.23718(17) 0.0412(7) Uani d 1
H H10A 0.293(2) 0.401(2) 0.2728(19) 0.049 Uiso d 1
H H10B 0.219(3) 0.4655(15) 0.251(2) 0.049 Uiso d 1
N N1 0.95307(17) 0.92644(13) 0.85102(14) 0.0147(5) Uani d 1
N N2 0.94773(17) 0.84403(13) 0.84797(14) 0.0149(5) Uani d 1
N N3 0.72096(17) 0.73695(13) 0.92013(14) 0.0155(5) Uani d 1
N N4 0.67343(17) 0.77874(13) 0.96960(14) 0.0154(5) Uani d 1
N N5 0.72004(17) 1.00879(13) 1.00420(14) 0.0156(5) Uani d 1
N N6 0.79401(16) 1.04688(13) 0.97334(14) 0.0142(5) Uani d 1
N N7 0.61860(18) 0.90095(14) 1.21195(15) 0.0201(5) Uani d 1
N N8 0.21667(19) 0.62870(14) 0.07710(15) 0.0218(5) Uani d 1
N N9 0.03464(18) 0.37758(13) 0.81585(15) 0.0195(5) Uani d 1
C C1 1.0125(2) 0.81766(16) 0.80436(17) 0.0175(6) Uani d 1
H H1 1.0244 0.7638 0.7937 0.021 Uiso calc 1
C C2 1.0585(2) 0.88365(17) 0.77797(18) 0.0196(6) Uani d 1
C C3 1.0202(2) 0.95107(17) 0.80841(17) 0.0183(6) Uani d 1
H H3 1.0378 1.0045 0.8008 0.022 Uiso calc 1
C C4 0.5943(2) 0.73193(16) 0.98217(18) 0.0185(6) Uani d 1
H H4A 0.5498 0.7459 1.0143 0.022 Uiso calc 1
C C5 0.5894(2) 0.65981(16) 0.93968(19) 0.0207(6) Uani d 1
C C6 0.6705(2) 0.66438(16) 0.90177(19) 0.0201(6) Uani d 1
H H6 0.6874 0.6241 0.8691 0.024 Uiso calc 1
C C7 0.7943(2) 1.12579(16) 0.99150(18) 0.0175(6) Uani d 1
H H7 0.8377 1.1651 0.9777 0.021 Uiso calc 1
C C8 0.7200(2) 1.13943(16) 1.03396(18) 0.0192(6) Uani d 1
C C9 0.6751(2) 1.06498(16) 1.04087(18) 0.0187(6) Uani d 1
H H9 0.6221 1.0552 1.0668 0.022 Uiso calc 1
C C10 0.6727(2) 0.89642(16) 1.15752(19) 0.0199(6) Uani d 1
H H10 0.7504 0.8986 1.1785 0.024 Uiso calc 1
C C11 0.4967(2) 0.8972(2) 1.1816(2) 0.0321(8) Uani d 1
H H11A 0.4714 0.8602 1.1347 0.048 Uiso calc 1
H H11B 0.4667 0.9500 1.1634 0.048 Uiso calc 1
H H11C 0.4719 0.8790 1.2269 0.048 Uiso calc 1
C C12 0.6772(3) 0.9130(2) 1.30266(19) 0.0300(7) Uani d 1
H H12A 0.6561 0.9643 1.3197 0.045 Uiso calc 1
H H12B 0.7565 0.9124 1.3138 0.045 Uiso calc 1
H H12C 0.6578 0.8705 1.3342 0.045 Uiso calc 1
C C13 0.1149(2) 0.63767(17) 0.02161(19) 0.0216(6) Uani d 1
H H13 0.0728 0.6803 0.0310 0.026 Uiso calc 1
C C14 0.2914(3) 0.5656(2) 0.0675(2) 0.0379(8) Uani d 1
H H14A 0.2527 0.5324 0.0193 0.057 Uiso calc 1
H H14B 0.3153 0.5328 0.1180 0.057 Uiso calc 1
H H14C 0.3554 0.5899 0.0589 0.057 Uiso calc 1
C C15 0.2608(3) 0.6836(2) 0.1482(2) 0.0341(8) Uani d 1
H H15A 0.2041 0.7218 0.1485 0.051 Uiso calc 1
H H15B 0.3241 0.7119 0.1428 0.051 Uiso calc 1
H H15C 0.2836 0.6534 0.2005 0.051 Uiso calc 1
C C16 -0.0465(2) 0.43014(17) 0.80778(19) 0.0225(6) Uani d 1
H H16 -0.0392 0.4640 0.8539 0.027 Uiso calc 1
C C17 0.1313(2) 0.37298(19) 0.89417(19) 0.0273(7) Uani d 1
H H17A 0.1206 0.4090 0.9359 0.041 Uiso calc 1
H H17B 0.1975 0.3884 0.8824 0.041 Uiso calc 1
H H17C 0.1394 0.3186 0.9156 0.041 Uiso calc 1
C C18 0.0309(2) 0.32090(18) 0.7482(2) 0.0278(7) Uani d 1
H H18A -0.0347 0.3310 0.6997 0.042 Uiso calc 1
H H18B 0.0286 0.2666 0.7679 0.042 Uiso calc 1
H H18C 0.0963 0.3277 0.7324 0.042 Uiso calc 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'
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'
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_site_symmetry_3
_geom_angle
N1 Cu1 N6 . 168.69(9)
N1 Cu1 O2 . 92.66(8)
N6 Cu1 O2 . 91.53(8)
N1 Cu1 O1 . 88.49(8)
N6 Cu1 O1 . 88.78(8)
O2 Cu1 O1 . 172.22(7)
N1 Cu1 O2 3_777 96.06(8)
N6 Cu1 O2 3_777 94.92(8)
O2 Cu1 O2 3_777 82.09(7)
O1 Cu1 O2 3_777 90.14(7)
N3 Cu2 N2 . 167.22(9)
N3 Cu2 O7 . 93.89(8)
N2 Cu2 O7 . 89.43(8)
N3 Cu2 O1 . 86.18(8)
N2 Cu2 O1 . 88.44(8)
O7 Cu2 O1 . 170.11(8)
N3 Cu2 O5 3_777 96.85(8)
N2 Cu2 O5 3_777 94.96(8)
O7 Cu2 O5 3_777 97.26(7)
O1 Cu2 O5 3_777 92.54(7)
N4 Cu3 N5 . 165.39(9)
N4 Cu3 O1 . 87.49(8)
N5 Cu3 O1 . 88.83(8)
N4 Cu3 O6 . 90.70(8)
N5 Cu3 O6 . 91.08(8)
O1 Cu3 O6 . 172.37(7)
N4 Cu3 O4 3_777 96.70(8)
N5 Cu3 O4 3_777 97.76(8)
O1 Cu3 O4 3_777 96.49(7)
O6 Cu3 O4 3_777 91.08(7)
O3 S1 O4 . 111.90(11)
O3 S1 O5 . 110.78(11)
O4 S1 O5 . 110.20(10)
O3 S1 O2 . 108.64(10)
O4 S1 O2 . 107.86(10)
O5 S1 O2 . 107.30(10)
Cu1 O1 Cu3 . 111.97(8)
Cu1 O1 Cu2 . 112.98(8)
Cu3 O1 Cu2 . 112.15(8)
Cu1 O1 H1O . 107(2)
Cu3 O1 H1O . 107(2)
Cu2 O1 H1O . 105(2)
S1 O2 Cu1 . 134.93(11)
S1 O2 Cu1 3_777 127.14(10)
Cu1 O2 Cu1 3_777 97.91(7)
S1 O4 Cu3 3_777 118.91(11)
S1 O5 Cu2 3_777 125.29(10)
C10 O6 Cu3 . 120.80(17)
Cu2 O7 H7A . 121(2)
Cu2 O7 H7B . 125(2)
H7A O7 H7B . 108(3)
H10A O10 H10B . 118(4)
C3 N1 N2 . 108.4(2)
C3 N1 Cu1 . 131.89(19)
N2 N1 Cu1 . 119.18(16)
C1 N2 N1 . 108.2(2)
C1 N2 Cu2 . 131.42(18)
N1 N2 Cu2 . 120.19(15)
C6 N3 N4 . 108.4(2)
C6 N3 Cu2 . 132.94(19)
N4 N3 Cu2 . 118.57(16)
C4 N4 N3 . 108.2(2)
C4 N4 Cu3 . 130.49(18)
N3 N4 Cu3 . 121.01(15)
C9 N5 N6 . 107.8(2)
C9 N5 Cu3 . 133.20(18)
N6 N5 Cu3 . 118.53(16)
C7 N6 N5 . 108.2(2)
C7 N6 Cu1 . 131.22(18)
N5 N6 Cu1 . 120.33(16)
C10 N7 C12 . 121.5(2)
C10 N7 C11 . 120.0(2)
C12 N7 C11 . 118.4(2)
C13 N8 C15 . 121.4(2)
C13 N8 C14 . 121.6(3)
C15 N8 C14 . 116.9(2)
C16 N9 C18 . 121.7(2)
C16 N9 C17 . 121.1(3)
C18 N9 C17 . 117.2(2)
N2 C1 C2 . 108.7(2)
N2 C1 H1 . 125.7
C2 C1 H1 . 125.7
C1 C2 C3 . 106.3(2)
C1 C2 Cl1 . 127.0(2)
C3 C2 Cl1 . 126.7(2)
N1 C3 C2 . 108.4(2)
N1 C3 H3 . 125.8
C2 C3 H3 . 125.8
N4 C4 C5 . 108.9(2)
N4 C4 H4A . 125.5
C5 C4 H4A . 125.5
C4 C5 C6 . 106.1(2)
C4 C5 Cl2 . 127.3(2)
C6 C5 Cl2 . 126.6(2)
N3 C6 C5 . 108.4(2)
N3 C6 H6 . 125.8
C5 C6 H6 . 125.8
N6 C7 C8 . 109.0(2)
N6 C7 H7 . 125.5
C8 C7 H7 . 125.5
C7 C8 C9 . 105.8(2)
C7 C8 Cl3 . 126.3(2)
C9 C8 Cl3 . 127.9(2)
N5 C9 C8 . 109.2(2)
N5 C9 H9 . 125.4
C8 C9 H9 . 125.4
O6 C10 N7 . 123.2(3)
O6 C10 H10 . 118.4
N7 C10 H10 . 118.4
N7 C11 H11A . 109.5
N7 C11 H11B . 109.5
H11A C11 H11B . 109.5
N7 C11 H11C . 109.5
H11A C11 H11C . 109.5
H11B C11 H11C . 109.5
N7 C12 H12A . 109.5
N7 C12 H12B . 109.5
H12A C12 H12B . 109.5
N7 C12 H12C . 109.5
H12A C12 H12C . 109.5
H12B C12 H12C . 109.5
O8 C13 N8 . 126.4(3)
O8 C13 H13 . 116.8
N8 C13 H13 . 116.8
N8 C14 H14A . 109.5
N8 C14 H14B . 109.5
H14A C14 H14B . 109.5
N8 C14 H14C . 109.5
H14A C14 H14C . 109.5
H14B C14 H14C . 109.5
N8 C15 H15A . 109.5
N8 C15 H15B . 109.5
H15A C15 H15B . 109.5
N8 C15 H15C . 109.5
H15A C15 H15C . 109.5
H15B C15 H15C . 109.5
O9 C16 N9 . 125.8(3)
O9 C16 H16 . 117.1
N9 C16 H16 . 117.1
N9 C17 H17A . 109.5
N9 C17 H17B . 109.5
H17A C17 H17B . 109.5
N9 C17 H17C . 109.5
H17A C17 H17C . 109.5
H17B C17 H17C . 109.5
N9 C18 H18A . 109.5
N9 C18 H18B . 109.5
H18A C18 H18B . 109.5
N9 C18 H18C . 109.5
H18A C18 H18C . 109.5
H18B C18 H18C . 109.5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Cu1 N1 . 1.944(2)
Cu1 N6 . 1.948(2)
Cu1 O2 . 1.9760(17)
Cu1 O1 . 1.9761(17)
Cu1 O2 3_777 2.2773(17)
Cu2 N3 . 1.962(2)
Cu2 N2 . 1.964(2)
Cu2 O7 . 1.9895(19)
Cu2 O1 . 2.0061(17)
Cu2 O5 3_777 2.2444(18)
Cu3 N4 . 1.939(2)
Cu3 N5 . 1.954(2)
Cu3 O1 . 1.9879(18)
Cu3 O6 . 1.9945(18)
Cu3 O4 3_777 2.2759(18)
S1 O3 . 1.4579(18)
S1 O4 . 1.4691(18)
S1 O5 . 1.4708(18)
S1 O2 . 1.5055(18)
Cl1 C2 . 1.729(3)
Cl2 C5 . 1.723(3)
Cl3 C8 . 1.726(3)
O1 H1O . 0.775(17)
O2 Cu1 3_777 2.2774(17)
O4 Cu3 3_777 2.2759(18)
O5 Cu2 3_777 2.2444(18)
O6 C10 . 1.244(3)
O7 H7A . 0.801(17)
O7 H7B . 0.831(17)
O8 C13 . 1.238(3)
O9 C16 . 1.245(3)
O10 H10A . 0.808(18)
O10 H10B . 0.814(18)
N1 C3 . 1.345(3)
N1 N2 . 1.364(3)
N2 C1 . 1.342(3)
N3 C6 . 1.345(3)
N3 N4 . 1.364(3)
N4 C4 . 1.340(3)
N5 C9 . 1.341(3)
N5 N6 . 1.368(3)
N6 C7 . 1.339(3)
N7 C10 . 1.313(3)
N7 C12 . 1.457(4)
N7 C11 . 1.458(3)
N8 C13 . 1.319(3)
N8 C15 . 1.447(4)
N8 C14 . 1.455(4)
N9 C16 . 1.320(3)
N9 C18 . 1.455(4)
N9 C17 . 1.461(3)
C1 C2 . 1.378(4)
C1 H1 . 0.9300
C2 C3 . 1.380(4)
C3 H3 . 0.9300
C4 C5 . 1.377(4)
C4 H4A . 0.9300
C5 C6 . 1.382(4)
C6 H6 . 0.9300
C7 C8 . 1.377(4)
C7 H7 . 0.9300
C8 C9 . 1.377(4)
C9 H9 . 0.9300
C10 H10 . 0.9300
C11 H11A . 0.9600
C11 H11B . 0.9600
C11 H11C . 0.9600
C12 H12A . 0.9600
C12 H12B . 0.9600
C12 H12C . 0.9600
C13 H13 . 0.9300
C14 H14A . 0.9600
C14 H14B . 0.9600
C14 H14C . 0.9600
C15 H15A . 0.9600
C15 H15B . 0.9600
C15 H15C . 0.9600
C16 H16 . 0.9300
C17 H17A . 0.9600
C17 H17B . 0.9600
C17 H17C . 0.9600
C18 H18A . 0.9600
C18 H18B . 0.9600
C18 H18C . 0.9600
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C18 H18B O3 1_445 0.96 2.64 3.494(4) 148.0 n
C17 H17C O5 1_445 0.96 2.56 3.360(3) 140.7 n
C15 H15C N2 4_575 0.96 2.63 3.406(4) 137.8 n
C13 H13 O5 3_676 0.93 2.23 3.155(3) 170.2 y
C10 H10 O4 3_777 0.93 2.30 2.971(3) 128.3 n
C7 H7 O5 . 0.93 2.65 3.483(3) 149.4 n
C7 H7 S1 . 0.93 2.95 3.610(3) 129.2 n
C6 H6 O10 3_666 0.93 2.38 3.234(4) 153.3 y
C4 H4A Cl3 3_677 0.93 2.93 3.484(3) 119.4 n
C3 H3 O4 . 0.93 2.64 3.411(3) 140.4 n
C3 H3 S1 . 0.93 2.99 3.616(3) 125.8 n
O10 H10B O9 3_566 0.814(18) 1.96(2) 2.751(3) 165(4) y
O10 H10A O3 4_575 0.808(18) 1.91(2) 2.700(3) 165(4) y
O7 H7B O8 1_656 0.831(17) 1.829(18) 2.658(3) 175(3) y
O7 H7A O10 3_666 0.801(17) 1.830(18) 2.625(3) 172(3) y
O1 H1O O9 2_556 0.775(17) 1.953(18) 2.711(3) 166(3) y
O1 H1O O9 2_556 0.775(17) 1.953(18) 2.711(3) 166(3) y
O7 H7A O10 3_666 0.801(17) 1.830(18) 2.625(3) 172(3) y
O7 H7B O8 1_656 0.831(17) 1.829(18) 2.658(3) 175(3) y
O10 H10A O3 4_575 0.808(18) 1.91(2) 2.700(3) 165(4) y
O10 H10B O9 3_566 0.814(18) 1.96(2) 2.751(3) 165(4) y
C3 H3 S1 . 0.93 2.99 3.616(3) 125.8 n
C3 H3 O4 . 0.93 2.64 3.411(3) 140.4 n
C4 H4A Cl3 3_677 0.93 2.93 3.484(3) 119.4 n
C6 H6 O10 3_666 0.93 2.38 3.234(4) 153.3 n
C7 H7 S1 . 0.93 2.95 3.610(3) 129.2 n
C7 H7 O5 . 0.93 2.65 3.483(3) 149.4 n
C10 H10 O4 3_777 0.93 2.30 2.971(3) 128.3 .
C13 H13 O5 3_676 0.93 2.23 3.155(3) 170.2 .
C15 H15C N2 4_575 0.96 2.63 3.406(4) 137.8 n
C17 H17C O5 1_445 0.96 2.56 3.360(3) 140.7 n
C18 H18B O3 1_445 0.96 2.64 3.494(4) 148.0 n

_cod_database_fobs_code 2020548
