#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:18:19 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180071 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/17/7051778.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_7051778
loop_
_publ_author_name
'Sobransingh, David'
'Dewal, Mahender B.'
'Hiller, Jacob'
'Smith, Mark D.'
'Shimizu, Linda S.'
_publ_section_title
;
 Inclusion of electrochemically active guests by novel oxacalixarene
 hosts
;
_journal_issue                   1
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              24
_journal_paper_doi               10.1039/b709806e
_journal_volume                  32
_journal_year                    2008
_chemical_formula_moiety         'C32 H18 N4 O14, unknown solvate'
_chemical_formula_sum            'C32 H18 N4 O14'
_chemical_formula_weight         682.50
_chemical_name_systematic
;
?
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.925(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.8759(8)
_cell_length_b                   12.7053(12)
_cell_length_c                   16.6618(15)
_cell_measurement_reflns_used    3703
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      23.402
_cell_measurement_theta_min      2.364
_cell_volume                     1823.7(3)
_computing_cell_refinement       'SAINT+ NT V6.22 (Bruker, 2001)'
_computing_data_collection       'SMART NT V5.625 (Bruker, 1998)'
_computing_data_reduction        'SAINT+ NT V6.22'
_computing_molecular_graphics    'SHELXTL V6.1 (Sheldrick, 2000)'
_computing_publication_material  'SHELXTL V6.1'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(1)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX CCD diffractometer'
_diffrn_measurement_method       'omega 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  0.0705
_diffrn_reflns_av_sigmaI/netI    0.0452
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_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            15369
_diffrn_reflns_theta_full        22.54
_diffrn_reflns_theta_max         22.54
_diffrn_reflns_theta_min         1.26
_diffrn_standards_decay_%        <1
_exptl_absorpt_coefficient_mu    0.100
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.243
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             700
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.519
_refine_diff_density_min         -0.361
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     232
_refine_ls_number_reflns         2533
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0648
_refine_ls_R_factor_gt           0.0480
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0701P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1206
_refine_ls_wR_factor_ref         0.1269
_reflns_number_gt                1861
_reflns_number_total             2533
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b709806e.txt
_cod_data_source_block           ds1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               7051778
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, 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
C1 C 0.4182(3) 0.05717(19) 0.13310(17) 0.0334(7) Uani 1 1 d . . .
C2 C 0.3570(3) 0.0716(2) 0.20119(17) 0.0365(7) Uani 1 1 d . . .
H2 H 0.2512 0.0897 0.1957 0.044 Uiso 1 1 calc R . .
C3 C 0.4577(3) 0.0582(2) 0.27735(17) 0.0386(7) Uani 1 1 d . . .
C4 C 0.6120(3) 0.0318(2) 0.28747(18) 0.0389(7) Uani 1 1 d . . .
H4 H 0.6781 0.0234 0.3411 0.047 Uiso 1 1 calc R . .
C5 C 0.6677(3) 0.0181(2) 0.21767(17) 0.0358(7) Uani 1 1 d . . .
C6 C 0.5704(3) 0.0311(2) 0.13919(17) 0.0350(7) Uani 1 1 d . . .
H6 H 0.6086 0.0222 0.0910 0.042 Uiso 1 1 calc R . .
C7 C 0.2533(3) 0.1546(2) 0.02447(15) 0.0295(6) Uani 1 1 d . . .
C8 C 0.1245(3) 0.1555(2) -0.04380(15) 0.0284(6) Uani 1 1 d . . .
C9 C 0.0630(4) 0.2500 -0.0762(2) 0.0291(9) Uani 1 2 d S . .
H9 H -0.0243 0.2500 -0.1222 0.035 Uiso 1 2 calc SR . .
C10 C 0.3145(4) 0.2500 0.0569(2) 0.0300(9) Uani 1 2 d S . .
H10 H 0.4015 0.2500 0.1031 0.036 Uiso 1 2 calc SR . .
C11 C 0.3774(3) 0.1550(3) 0.38243(17) 0.0438(8) Uani 1 1 d . . .
C12 C 0.3140(4) 0.1555(3) 0.45133(18) 0.0565(10) Uani 1 1 d . . .
C13 C 0.2828(5) 0.2500 0.4845(3) 0.0660(16) Uani 1 2 d S . .
H13 H 0.2388 0.2500 0.5311 0.079 Uiso 1 2 calc SR . .
C14 C 0.4111(4) 0.2500 0.3497(2) 0.0442(11) Uani 1 2 d S . .
H14 H 0.4579 0.2500 0.3041 0.053 Uiso 1 2 calc SR . .
C15 C 0.9353(3) 0.0218(2) 0.29092(18) 0.0449(8) Uani 1 1 d . . .
H15A H 1.0371 -0.0067 0.2870 0.054 Uiso 1 1 calc R . .
H15B H 0.9124 -0.0055 0.3424 0.054 Uiso 1 1 calc R . .
C16 C 0.9428(3) 0.1397(2) 0.29427(17) 0.0377(7) Uani 1 1 d . . .
C17 C 0.9278(3) 0.1957(2) 0.36392(17) 0.0464(8) Uani 1 1 d . . .
H17 H 0.9175 0.1587 0.4119 0.056 Uiso 1 1 calc R . .
C18 C 0.9576(3) 0.1957(2) 0.22483(17) 0.0375(7) Uani 1 1 d . . .
H18 H 0.9678 0.1587 0.1769 0.045 Uiso 1 1 calc R . .
O1 O 0.3181(2) 0.06148(13) 0.05358(11) 0.0386(5) Uani 1 1 d . . .
O2 O 0.3999(2) 0.06095(17) 0.34923(12) 0.0487(6) Uani 1 1 d . . .
O3 O 0.8163(2) -0.01313(15) 0.22040(11) 0.0411(5) Uani 1 1 d . . .
N1 N 0.0457(3) 0.06025(18) -0.08149(13) 0.0333(6) Uani 1 1 d . . .
O4 O -0.0718(2) 0.07158(15) -0.13693(12) 0.0436(5) Uani 1 1 d . . .
O5 O 0.0998(2) -0.02573(15) -0.05622(11) 0.0394(5) Uani 1 1 d . . .
N2 N 0.2685(4) 0.0595(4) 0.4879(2) 0.0742(10) Uani 1 1 d . . .
O6 O 0.3297(5) -0.0257(3) 0.4769(2) 0.1242(14) Uani 1 1 d . . .
O7 O 0.1818(3) 0.0663(3) 0.53237(18) 0.1116(13) Uani 1 1 d . . .
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'
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
C6 C1 C2 123.1(3) . . ?
C6 C1 O1 117.8(2) . . ?
C2 C1 O1 118.9(2) . . ?
C3 C2 C1 116.4(3) . . ?
C3 C2 H2 121.8 . . ?
C1 C2 H2 121.8 . . ?
C2 C3 C4 123.2(3) . . ?
C2 C3 O2 119.5(3) . . ?
C4 C3 O2 117.0(2) . . ?
C5 C4 C3 118.3(3) . . ?
C5 C4 H4 120.8 . . ?
C3 C4 H4 120.8 . . ?
O3 C5 C4 123.2(2) . . ?
O3 C5 C6 116.2(2) . . ?
C4 C5 C6 120.6(3) . . ?
C1 C6 C5 118.4(3) . . ?
C1 C6 H6 120.8 . . ?
C5 C6 H6 120.8 . . ?
O1 C7 C10 122.2(2) . . ?
O1 C7 C8 119.3(2) . . ?
C10 C7 C8 118.4(2) . . ?
C9 C8 C7 119.6(2) . . ?
C9 C8 N1 116.8(2) . . ?
C7 C8 N1 123.6(2) . . ?
C8 C9 C8 121.8(3) 4_565 . ?
C8 C9 H9 119.1 4_565 . ?
C8 C9 H9 119.1 . . ?
C7 C10 C7 122.3(3) . 4_565 ?
C7 C10 H10 118.8 . . ?
C7 C10 H10 118.8 4_565 . ?
O2 C11 C14 122.8(3) . . ?
O2 C11 C12 118.0(3) . . ?
C14 C11 C12 119.2(3) . . ?
C13 C12 C11 119.6(4) . . ?
C13 C12 N2 117.2(3) . . ?
C11 C12 N2 123.1(4) . . ?
C12 C13 C12 121.3(4) 4_565 . ?
C12 C13 H13 119.3 4_565 . ?
C12 C13 H13 119.3 . . ?
C11 C14 C11 121.0(4) 4_565 . ?
C11 C14 H14 119.5 4_565 . ?
C11 C14 H14 119.5 . . ?
O3 C15 C16 110.7(2) . . ?
O3 C15 H15A 109.5 . . ?
C16 C15 H15A 109.5 . . ?
O3 C15 H15B 109.5 . . ?
C16 C15 H15B 109.5 . . ?
H15A C15 H15B 108.1 . . ?
C18 C16 C17 118.6(3) . . ?
C18 C16 C15 119.4(3) . . ?
C17 C16 C15 121.9(3) . . ?
C17 C17 C16 120.68(17) 4_565 . ?
C17 C17 H17 119.7 4_565 . ?
C16 C17 H17 119.7 . . ?
C18 C18 C16 120.72(17) 4_565 . ?
C18 C18 H18 119.6 4_565 . ?
C16 C18 H18 119.6 . . ?
C7 O1 C1 119.27(19) . . ?
C11 O2 C3 119.2(2) . . ?
C5 O3 C15 116.6(2) . . ?
O4 N1 O5 123.8(2) . . ?
O4 N1 C8 117.4(2) . . ?
O5 N1 C8 118.9(2) . . ?
O7 N2 O6 121.6(4) . . ?
O7 N2 C12 118.8(4) . . ?
O6 N2 C12 119.4(3) . . ?
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
C1 C6 1.371(4) . ?
C1 C2 1.383(4) . ?
C1 O1 1.407(3) . ?
C2 C3 1.375(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.380(4) . ?
C3 O2 1.412(3) . ?
C4 C5 1.380(4) . ?
C4 H4 0.9500 . ?
C5 O3 1.367(3) . ?
C5 C6 1.393(4) . ?
C6 H6 0.9500 . ?
C7 O1 1.353(3) . ?
C7 C10 1.384(3) . ?
C7 C8 1.406(4) . ?
C8 C9 1.375(3) . ?
C8 N1 1.461(3) . ?
C9 C8 1.375(3) 4_565 ?
C9 H9 0.9500 . ?
C10 C7 1.384(3) 4_565 ?
C10 H10 0.9500 . ?
C11 O2 1.352(4) . ?
C11 C14 1.386(4) . ?
C11 C12 1.395(4) . ?
C12 C13 1.377(4) . ?
C12 N2 1.463(5) . ?
C13 C12 1.377(4) 4_565 ?
C13 H13 0.9500 . ?
C14 C11 1.386(4) 4_565 ?
C14 H14 0.9500 . ?
C15 O3 1.447(3) . ?
C15 C16 1.501(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C18 1.391(4) . ?
C16 C17 1.395(4) . ?
C17 C17 1.379(6) 4_565 ?
C17 H17 0.9500 . ?
C18 C18 1.381(6) 4_565 ?
C18 H18 0.9500 . ?
N1 O4 1.224(3) . ?
N1 O5 1.226(3) . ?
N2 O7 1.193(4) . ?
N2 O6 1.244(5) . ?
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
C6 C1 C2 C3 -0.1(4) . . . . ?
O1 C1 C2 C3 175.0(2) . . . . ?
C1 C2 C3 C4 0.0(4) . . . . ?
C1 C2 C3 O2 -173.5(2) . . . . ?
C2 C3 C4 C5 -0.1(4) . . . . ?
O2 C3 C4 C5 173.5(2) . . . . ?
C3 C4 C5 O3 -176.7(2) . . . . ?
C3 C4 C5 C6 0.3(4) . . . . ?
C2 C1 C6 C5 0.3(4) . . . . ?
O1 C1 C6 C5 -174.8(2) . . . . ?
O3 C5 C6 C1 176.8(2) . . . . ?
C4 C5 C6 C1 -0.4(4) . . . . ?
O1 C7 C8 C9 -176.8(2) . . . . ?
C10 C7 C8 C9 -0.1(4) . . . . ?
O1 C7 C8 N1 5.8(4) . . . . ?
C10 C7 C8 N1 -177.5(3) . . . . ?
C7 C8 C9 C8 0.2(5) . . . 4_565 ?
N1 C8 C9 C8 177.8(2) . . . 4_565 ?
O1 C7 C10 C7 176.5(2) . . . 4_565 ?
C8 C7 C10 C7 -0.1(5) . . . 4_565 ?
O2 C11 C12 C13 -177.0(3) . . . . ?
C14 C11 C12 C13 1.4(5) . . . . ?
O2 C11 C12 N2 -1.1(4) . . . . ?
C14 C11 C12 N2 177.3(3) . . . . ?
C11 C12 C13 C12 -0.5(6) . . . 4_565 ?
N2 C12 C13 C12 -176.6(3) . . . 4_565 ?
O2 C11 C14 C11 176.0(2) . . . 4_565 ?
C12 C11 C14 C11 -2.4(6) . . . 4_565 ?
O3 C15 C16 C18 -52.5(3) . . . . ?
O3 C15 C16 C17 124.4(3) . . . . ?
C18 C16 C17 C17 0.0(3) . . . 4_565 ?
C15 C16 C17 C17 -176.93(18) . . . 4_565 ?
C17 C16 C18 C18 0.0(3) . . . 4_565 ?
C15 C16 C18 C18 177.01(17) . . . 4_565 ?
C10 C7 O1 C1 20.0(4) . . . . ?
C8 C7 O1 C1 -163.4(2) . . . . ?
C6 C1 O1 C7 -115.8(3) . . . . ?
C2 C1 O1 C7 68.9(3) . . . . ?
C14 C11 O2 C3 -1.1(4) . . . . ?
C12 C11 O2 C3 177.3(2) . . . . ?
C2 C3 O2 C11 -82.6(3) . . . . ?
C4 C3 O2 C11 103.6(3) . . . . ?
C4 C5 O3 C15 -32.9(4) . . . . ?
C6 C5 O3 C15 150.0(2) . . . . ?
C16 C15 O3 C5 -60.4(3) . . . . ?
C9 C8 N1 O4 -2.5(3) . . . . ?
C7 C8 N1 O4 175.0(2) . . . . ?
C9 C8 N1 O5 177.6(2) . . . . ?
C7 C8 N1 O5 -4.9(4) . . . . ?
C13 C12 N2 O7 14.3(5) . . . . ?
C11 C12 N2 O7 -161.6(3) . . . . ?
C13 C12 N2 O6 -160.4(4) . . . . ?
C11 C12 N2 O6 23.6(5) . . . . ?
