#------------------------------------------------------------------------------
#$Date: 2016-03-22 22:18:08 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179037 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/35/4123553.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_4123553
loop_
_publ_author_name
'Liu, Yuzhou'
'Xiao, Wenchang'
'Yi, Jin Ju'
'Hu, Chunhua'
'Park, Sang-Jae'
'Ward, Michael D.'
_publ_section_title
;
 Regulating the Architectures of Hydrogen-Bonded Frameworks through
 Topological Enforcement.
;
_journal_issue                   9
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3386
_journal_page_last               3392
_journal_paper_doi               10.1021/jacs.5b00534
_journal_volume                  137
_journal_year                    2015
_chemical_formula_sum            'C40 H54 N12 O14 S4'
_chemical_formula_weight         1055.19
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_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                98.787(2)
_cell_angle_beta                 92.441(2)
_cell_angle_gamma                94.135(2)
_cell_formula_units_Z            1
_cell_length_a                   7.3536(14)
_cell_length_b                   12.290(2)
_cell_length_c                   17.228(3)
_cell_measurement_reflns_used    2308
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.15
_cell_measurement_theta_min      2.21
_cell_volume                     1532.4(5)
_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  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0766
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4440
_diffrn_reflns_theta_full        23.34
_diffrn_reflns_theta_max         23.34
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    0.216
_exptl_absorpt_correction_T_max  0.9893
_exptl_absorpt_correction_T_min  0.9500
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.143
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             554
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.05
_platon_squeeze_details
;
Highly disordered solvents are treated by PLATON/SQUEEZE program.
;
_refine_diff_density_max         0.449
_refine_diff_density_min         -0.492
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     287
_refine_ls_number_reflns         4440
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0935
_refine_ls_R_factor_gt           0.0607
_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)+(0.0997P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1610
_refine_ls_wR_factor_ref         0.1743
_reflns_number_gt                2960
_reflns_number_total             4440
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja5b00534_si_008.cif
_cod_data_source_block           14mdw31xsq
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/current/ACS/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 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1532.3(5)
_cod_database_code               4123553
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
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.47299(14) 0.37373(8) 0.88209(7) 0.0252(3) Uani 1 1 d . . .
S2 S -0.01208(14) 0.09603(8) 0.13910(6) 0.0229(3) Uani 1 1 d . . .
O1 O 0.6420(4) 0.4447(2) 0.88669(17) 0.0269(7) Uani 1 1 d . . .
O2 O 0.4719(4) 0.3015(2) 0.94137(17) 0.0263(7) Uani 1 1 d . . .
O3 O 0.3121(4) 0.4354(2) 0.88207(18) 0.0295(7) Uani 1 1 d . . .
O4 O -0.0137(4) 0.2152(2) 0.14010(17) 0.0264(7) Uani 1 1 d . . .
O5 O -0.1938(4) 0.0387(2) 0.12985(17) 0.0282(7) Uani 1 1 d . . .
O6 O 0.1120(4) 0.0466(2) 0.08261(17) 0.0263(7) Uani 1 1 d . . .
C1 C 0.4647(4) 0.28645(19) 0.79017(13) 0.0288(11) Uani 1 1 d G . .
C2 C 0.5095(4) 0.33015(15) 0.72301(16) 0.0352(12) Uani 1 1 d G . .
H2 H 0.5368 0.4075 0.7259 0.042 Uiso 1 1 calc R . .
C3 C 0.5143(4) 0.2607(2) 0.65154(13) 0.0396(12) Uani 1 1 d G . .
H3 H 0.5449 0.2906 0.6056 0.048 Uiso 1 1 calc R . .
C4 C 0.4744(4) 0.1476(2) 0.64723(13) 0.0334(11) Uani 1 1 d G . .
C5 C 0.4297(4) 0.10391(15) 0.71439(16) 0.0321(11) Uani 1 1 d G . .
H5 H 0.4024 0.0266 0.7115 0.038 Uiso 1 1 calc R . .
C6 C 0.4248(4) 0.1733(2) 0.78586(13) 0.0292(10) Uani 1 1 d G . .
H6 H 0.3942 0.1435 0.8318 0.035 Uiso 1 1 calc R . .
C7 C 0.4941(7) 0.0717(4) 0.5721(3) 0.0354(12) Uani 1 1 d . . .
C8 C 0.3938(7) 0.0887(4) 0.5049(3) 0.0379(12) Uani 1 1 d . . .
H8 H 0.3221 0.1504 0.5081 0.045 Uiso 1 1 calc R . .
C9 C 0.3950(7) 0.0186(4) 0.4334(3) 0.0373(12) Uani 1 1 d . . .
C10 C 0.0828(4) 0.0782(2) 0.23182(14) 0.0271(10) Uani 1 1 d G . .
C11 C 0.1950(4) 0.16298(17) 0.27631(16) 0.0314(11) Uani 1 1 d G . .
H11 H 0.2047 0.2342 0.2612 0.038 Uiso 1 1 calc R . .
C12 C 0.2929(4) 0.14350(19) 0.34295(16) 0.0383(12) Uani 1 1 d G . .
H12 H 0.3696 0.2014 0.3734 0.046 Uiso 1 1 calc R . .
C13 C 0.2786(4) 0.0392(2) 0.36509(14) 0.0336(11) Uani 1 1 d G . .
C14 C 0.1664(4) -0.04557(17) 0.32060(16) 0.0338(11) Uani 1 1 d G . .
H14 H 0.1567 -0.1168 0.3357 0.041 Uiso 1 1 calc R . .
C15 C 0.0685(4) -0.02608(18) 0.25396(15) 0.0279(10) Uani 1 1 d G . .
H15 H -0.0082 -0.0840 0.2235 0.033 Uiso 1 1 calc R . .
N1 N 0.8044(5) 0.1884(3) 0.9509(2) 0.0271(9) Uani 1 1 d . . .
H1A H 0.8002 0.1167 0.9509 0.033 Uiso 1 1 calc R . .
H1B H 0.7027 0.2221 0.9512 0.033 Uiso 1 1 calc R . .
N2 N 0.9703(5) 0.3533(3) 0.9499(2) 0.0348(10) Uani 1 1 d . . .
H2A H 0.8696 0.3879 0.9501 0.042 Uiso 1 1 calc R . .
H2B H 1.0771 0.3904 0.9496 0.042 Uiso 1 1 calc R . .
N3 N 1.1149(5) 0.1950(3) 0.9498(2) 0.0271(9) Uani 1 1 d . . .
H3A H 1.1117 0.1233 0.9498 0.033 Uiso 1 1 calc R . .
H3B H 1.2202 0.2336 0.9494 0.033 Uiso 1 1 calc R . .
C16 C 0.9610(6) 0.2448(3) 0.9503(3) 0.0246(10) Uani 1 1 d . . .
N4 N 0.3425(5) 0.6732(3) 0.8752(2) 0.0285(9) Uani 1 1 d . . .
H4A H 0.3348 0.6007 0.8710 0.034 Uiso 1 1 calc R . .
H4B H 0.2426 0.7084 0.8749 0.034 Uiso 1 1 calc R . .
N5 N 0.6564(5) 0.6769(3) 0.8824(2) 0.0280(9) Uani 1 1 d . . .
H5A H 0.6499 0.6044 0.8783 0.034 Uiso 1 1 calc R . .
H5B H 0.7636 0.7147 0.8869 0.034 Uiso 1 1 calc R . .
N6 N 0.5151(5) 0.8386(3) 0.8878(2) 0.0325(9) Uani 1 1 d . . .
H6A H 0.4146 0.8734 0.8872 0.039 Uiso 1 1 calc R . .
H6B H 0.6224 0.8763 0.8922 0.039 Uiso 1 1 calc R . .
C17 C 0.5046(6) 0.7292(3) 0.8819(3) 0.0271(10) Uani 1 1 d . . .
O1A O 0.6540(10) 0.3056(6) 0.4584(4) 0.1015(18) Uani 0.759(7) 1 d PD A 1
C1A C 0.7507(15) 0.2514(9) 0.4118(6) 0.1015(18) Uani 0.759(7) 1 d PD A 1
C2A C 0.8707(16) 0.1695(10) 0.4376(7) 0.1015(18) Uani 0.759(7) 1 d PD A 1
H2A1 H 0.8635 0.1705 0.4944 0.152 Uiso 0.759(7) 1 calc PR A 1
H2A2 H 0.9970 0.1887 0.4257 0.152 Uiso 0.759(7) 1 calc PR A 1
H2A3 H 0.8303 0.0955 0.4097 0.152 Uiso 0.759(7) 1 calc PR A 1
C3A C 0.7397(16) 0.2657(10) 0.3263(6) 0.1015(18) Uani 0.759(7) 1 d PD A 1
H3A1 H 0.6548 0.3215 0.3187 0.152 Uiso 0.759(7) 1 calc PR A 1
H3A2 H 0.6962 0.1952 0.2939 0.152 Uiso 0.759(7) 1 calc PR A 1
H3A3 H 0.8610 0.2896 0.3107 0.152 Uiso 0.759(7) 1 calc PR A 1
O1B O 0.781(3) 0.3060(19) 0.5085(14) 0.1015(18) Uani 0.241(7) 1 d PD A 2
C1B C 0.826(5) 0.231(3) 0.4545(17) 0.1015(18) Uani 0.241(7) 1 d PD A 2
C2B C 0.903(5) 0.131(3) 0.476(2) 0.1015(18) Uani 0.241(7) 1 d PD A 2
H2B1 H 0.9132 0.1367 0.5333 0.152 Uiso 0.241(7) 1 calc PR A 2
H2B2 H 1.0249 0.1250 0.4552 0.152 Uiso 0.241(7) 1 calc PR A 2
H2B3 H 0.8234 0.0658 0.4535 0.152 Uiso 0.241(7) 1 calc PR A 2
C3B C 0.795(5) 0.258(3) 0.3717(18) 0.1015(18) Uani 0.241(7) 1 d PD A 2
H3B1 H 0.7466 0.3303 0.3745 0.152 Uiso 0.241(7) 1 calc PR A 2
H3B2 H 0.7067 0.2014 0.3417 0.152 Uiso 0.241(7) 1 calc PR A 2
H3B3 H 0.9105 0.2580 0.3456 0.152 Uiso 0.241(7) 1 calc PR A 2
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'
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
O3 S1 O2 112.51(18) . .
O3 S1 O1 112.46(16) . .
O2 S1 O1 112.28(17) . .
O3 S1 C1 106.43(17) . .
O2 S1 C1 106.16(15) . .
O1 S1 C1 106.42(16) . .
O5 S2 O6 112.64(17) . .
O5 S2 O4 113.23(16) . .
O6 S2 O4 111.94(17) . .
O5 S2 C10 107.09(16) . .
O6 S2 C10 104.78(16) . .
O4 S2 C10 106.46(15) . .
C2 C1 C6 120.0 . .
C2 C1 S1 119.86(15) . .
C6 C1 S1 120.01(15) . .
C1 C2 C3 120.0 . .
C1 C2 H2 120.0 . .
C3 C2 H2 120.0 . .
C4 C3 C2 120.0 . .
C4 C3 H3 120.0 . .
C2 C3 H3 120.0 . .
C3 C4 C5 120.0 . .
C3 C4 C7 120.2(3) . .
C5 C4 C7 119.7(3) . .
C6 C5 C4 120.0 . .
C6 C5 H5 120.0 . .
C4 C5 H5 120.0 . .
C5 C6 C1 120.0 . .
C5 C6 H6 120.0 . .
C1 C6 H6 120.0 . .
C8 C7 C9 118.8(4) . 2_656
C8 C7 C4 118.2(4) . .
C9 C7 C4 123.0(4) 2_656 .
C9 C8 C7 122.4(4) . .
C9 C8 H8 118.8 . .
C7 C8 H8 118.8 . .
C8 C9 C7 118.8(4) . 2_656
C8 C9 C13 119.4(4) . .
C7 C9 C13 121.7(4) 2_656 .
C11 C10 C15 120.0 . .
C11 C10 S2 119.92(15) . .
C15 C10 S2 119.29(14) . .
C12 C11 C10 120.0 . .
C12 C11 H11 120.0 . .
C10 C11 H11 120.0 . .
C11 C12 C13 120.0 . .
C11 C12 H12 120.0 . .
C13 C12 H12 120.0 . .
C14 C13 C12 120.0 . .
C14 C13 C9 121.1(2) . .
C12 C13 C9 118.8(2) . .
C15 C14 C13 120.0 . .
C15 C14 H14 120.0 . .
C13 C14 H14 120.0 . .
C14 C15 C10 120.0 . .
C14 C15 H15 120.0 . .
C10 C15 H15 120.0 . .
C16 N1 H1A 120.0 . .
C16 N1 H1B 120.0 . .
H1A N1 H1B 120.0 . .
C16 N2 H2A 120.0 . .
C16 N2 H2B 120.0 . .
H2A N2 H2B 120.0 . .
C16 N3 H3A 120.0 . .
C16 N3 H3B 120.0 . .
H3A N3 H3B 120.0 . .
N1 C16 N3 120.5(4) . .
N1 C16 N2 120.9(4) . .
N3 C16 N2 118.5(4) . .
C17 N4 H4A 120.0 . .
C17 N4 H4B 120.0 . .
H4A N4 H4B 120.0 . .
C17 N5 H5A 120.0 . .
C17 N5 H5B 120.0 . .
H5A N5 H5B 120.0 . .
C17 N6 H6A 120.0 . .
C17 N6 H6B 120.0 . .
H6A N6 H6B 120.0 . .
N4 C17 N5 120.5(4) . .
N4 C17 N6 119.6(4) . .
N5 C17 N6 119.8(4) . .
O1A C1A C2A 121.6(10) . .
O1A C1A C3A 119.0(10) . .
C2A C1A C3A 119.4(9) . .
C1A C2A H2A1 109.5 . .
C1A C2A H2A2 109.5 . .
H2A1 C2A H2A2 109.5 . .
C1A C2A H2A3 109.5 . .
H2A1 C2A H2A3 109.5 . .
H2A2 C2A H2A3 109.5 . .
C1A C3A H3A1 109.5 . .
C1A C3A H3A2 109.5 . .
H3A1 C3A H3A2 109.5 . .
C1A C3A H3A3 109.5 . .
H3A1 C3A H3A3 109.5 . .
H3A2 C3A H3A3 109.5 . .
O1B C1B C2B 120(2) . .
O1B C1B C3B 114(2) . .
C2B C1B C3B 126(2) . .
C1B C2B H2B1 109.5 . .
C1B C2B H2B2 109.5 . .
H2B1 C2B H2B2 109.5 . .
C1B C2B H2B3 109.5 . .
H2B1 C2B H2B3 109.5 . .
H2B2 C2B H2B3 109.5 . .
C1B C3B H3B1 109.5 . .
C1B C3B H3B2 109.5 . .
H3B1 C3B H3B2 109.5 . .
C1B C3B H3B3 109.5 . .
H3B1 C3B H3B3 109.5 . .
H3B2 C3B H3B3 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1 O3 1.450(3) .
S1 O2 1.452(3) .
S1 O1 1.458(3) .
S1 C1 1.768(2) .
S2 O5 1.456(3) .
S2 O6 1.457(3) .
S2 O4 1.463(3) .
S2 C10 1.766(2) .
C1 C2 1.3900 .
C1 C6 1.3900 .
C2 C3 1.3900 .
C2 H2 0.9500 .
C3 C4 1.3900 .
C3 H3 0.9500 .
C4 C5 1.3900 .
C4 C7 1.495(5) .
C5 C6 1.3900 .
C5 H5 0.9500 .
C6 H6 0.9500 .
C7 C8 1.397(7) .
C7 C9 1.418(6) 2_656
C8 C9 1.392(6) .
C8 H8 0.9500 .
C9 C7 1.418(6) 2_656
C9 C13 1.489(5) .
C10 C11 1.3900 .
C10 C15 1.3900 .
C11 C12 1.3900 .
C11 H11 0.9500 .
C12 C13 1.3900 .
C12 H12 0.9500 .
C13 C14 1.3900 .
C14 C15 1.3900 .
C14 H14 0.9500 .
C15 H15 0.9500 .
N1 C16 1.301(5) .
N1 H1A 0.8800 .
N1 H1B 0.8800 .
N2 C16 1.331(5) .
N2 H2A 0.8800 .
N2 H2B 0.8800 .
N3 C16 1.324(5) .
N3 H3A 0.8800 .
N3 H3B 0.8800 .
N4 C17 1.324(5) .
N4 H4A 0.8800 .
N4 H4B 0.8800 .
N5 C17 1.328(5) .
N5 H5A 0.8800 .
N5 H5B 0.8800 .
N6 C17 1.330(5) .
N6 H6A 0.8800 .
N6 H6B 0.8800 .
O1A C1A 1.245(8) .
C1A C2A 1.490(9) .
C1A C3A 1.509(9) .
C2A H2A1 0.9800 .
C2A H2A2 0.9800 .
C2A H2A3 0.9800 .
C3A H3A1 0.9800 .
C3A H3A2 0.9800 .
C3A H3A3 0.9800 .
O1B C1B 1.278(18) .
C1B C2B 1.48(2) .
C1B C3B 1.52(2) .
C2B H2B1 0.9800 .
C2B H2B2 0.9800 .
C2B H2B3 0.9800 .
C3B H3B1 0.9800 .
C3B H3B2 0.9800 .
C3B H3B3 0.9800 .
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 0.001 0.500 0.500 348 83 ' '
