#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/02/2010240.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_2010240
loop_
_publ_author_name
'Hu, N.-H.'
_publ_section_title
;
 A hydroxide inclusion complex of a methylene-bridged tetrapyrimidinium
 macrocycle
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2082
_journal_page_last               2085
_journal_paper_doi               10.1107/S0108270194003483
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C24 H50 Cl2 N12 O10'
_chemical_formula_sum            'C24 H50 Cl2 N12 O10'
_chemical_formula_weight         737.64
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 102.39(2)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   10.740(2)
_cell_length_b                   17.606(4)
_cell_length_c                   19.775(4)
_cell_measurement_reflns_used    21
_cell_measurement_temperature    294
_cell_measurement_theta_max      13.4
_cell_measurement_theta_min      5.2
_cell_volume                     3652.1(13)
_diffrn_measurement_device       'Nicolet R3m/E'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.013
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6787
_diffrn_reflns_theta_max         25.0
_diffrn_standards_decay_%        <2.4
_diffrn_standards_interval_count 98
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.24
_exptl_absorpt_correction_T_max  0.91
_exptl_absorpt_correction_T_min  0.89
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.34
_exptl_crystal_description       tabular
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.42
_refine_diff_density_max         0.64
_refine_diff_density_min         -0.34
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   3.36
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     433
_refine_ls_number_reflns         2692
_refine_ls_R_factor_obs          0.078
_refine_ls_shift/esd_max         0.02
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.086
_reflns_number_observed          2692
_reflns_number_total             6420
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            as1097.cif
_cod_data_source_block           as1097a
_cod_original_cell_volume        3652.0(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2010240
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/2-y,1/2+z
-x,-y,-z
-x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
N(11) .1085(7) .6759(4) .3244(4) .043(3)
N(12) .0084(7) .5582(4) .3163(4) .046(3)
N(13) -.0062(8) .4843(4) .2213(4) .061(3)
C(11) .0439(9) .6203(5) .3510(5) .048(4)
C(12) .0340(8) .5488(5) .2529(4) .041(3)
C(13) .1003(8) .6053(5) .2225(4) .041(3)
C(14) .1335(8) .6678(5) .2600(4) .038(3)
C(15) .0131(10) .6299(6) .4196(5) .059(4)
C(16) .1317(8) .5915(5) .1534(4) .044(3)
N(21) .2031(6) .6550(4) .1311(3) .038(3)
N(22) .2183(7) .7639(4) .0661(4) .046(3)
N(23) .4058(7) .8272(4) .0753(4) .050(3)
C(21) .1489(8) .7102(5) .0863(4) .044(3)
C(22) .3439(9) .7686(5) .0941(4) .041(4)
C(23) .4050(8) .7130(5) .1418(4) .040(3)
C(24) .3317(8) .6559(5) .1575(4) .043(3)
C(25) .0104(9) .7107(6) .0622(5) .056(4)
C(26) .5448(9) .7213(5) .1730(5) .051(4)
N(31) .5935(6) .6611(4) .2250(4) .045(3)
N(32) .7011(7) .5458(4) .2564(4) .051(3)
N(33) .7200(8) .4975(5) .3638(4) .061(3)
C(31) .6584(9) .5992(6) .2107(5) .053(4)
C(32) .6770(8) .5531(5) .3202(5) .045(3)
C(33) .6078(8) .6167(5) .3393(4) .042(3)
C(34) .5690(8) .6687(5) .2894(5) .045(3)
C(35) .6896(11) .5909(7) .1406(5) .079(5)
C(36) .5778(9) .6192(5) .4097(4) .048(4)
N(41) .5003(7) .6871(4) .4188(4) .047(3)
N(42) .4795(7) .8085(4) .4635(4) .054(3)
N(43) .2843(8) .8658(4) .4469(4) .061(3)
C(41) .5487(9) .7511(6) .4532(5) .049(4)
C(42) .3526(9) .8063(5) .4354(5) .048(4)
C(43) .2938(8) .7425(5) .3965(4) .041(3)
C(44) .3705(8) .6838(5) .3904(4) .042(3)
C(45) .6891(10) .7561(6) .4815(6) .072(5)
C(46) .1537(8) .7452(5) .3632(4) .042(3)
Cl(1) .1292(3) .8533(2) .1992(2) .0670(10)
Cl(2) .3049(3) .5304(2) .47570(10) .0630(10)
O(1) .3584(8) .5158(5) .2889(5) .120(5)
O(2) .4152(8) .8269(5) .2778(5) .104(4)
O(W1) .3882(10) .4470(8) .1714(6) .177(7)
O(W2) .3435(8) .3824(5) .3849(5) .109(4)
O(W3) .1547(8) .2808(6) .3163(5) .123(5)
O(W4) .0890(10) .4049(6) .4398(4) .124(5)
O(W5) .3919(7) .5063(4) .0518(4) .087(4)
O(W6) .1362(11) .0390(6) .4896(6) .143(6)
O(W7) .0035(5) .3985(3) .0893(3) .032(2)
O(W8) .1885(5) .2821(3) .1728(3) .040(2)
H1(N13) -.055 .447 .242 ?
H2(N13) .032 .473 .175 ?
H(C14) .187 .714 .244 ?
H1(C15) .001 .582 .443 ?
H2(C15) -.064 .660 .415 ?
H3(C15) .087 .650 .451 ?
H1(C16) .190 .539 .155 ?
H2(C16) .064 .580 .117 ?
H1(N23) .372 .863 .040 ?
H2(N23) .495 .837 .097 ?
H(C24) .374 .611 .188 ?
H1(C25) -.032 .658 .039 ?
H2(C25) -.039 .729 .095 ?
H3(C25) -.003 .748 .025 ?
H1(C26) .595 .729 .138 ?
H2(C26) .562 .769 .200 ?
H1(N33) .763 .454 .349 ?
H2(N33) .712 .500 .411 ?
H(C34) .528 .718 .303 ?
H1(C35) .614 .604 .110 ?
H2(C35) .740 .639 .136 ?
H3(C35) .727 .544 .130 ?
H1(C36) .657 .610 .451 ?
H2(C36) .527 .573 .414 ?
H1(N43) .324 .904 .485 ?
H2(N43) .191 .878 .426 ?
H(C44) .327 .635 .364 ?
H1(C45) .725 .717 .517 ?
H2(C45) .701 .808 .499 ?
H3(C45) .742 .746 .447 ?
H1(C46) .136 .789 .332 ?
H2(C46) .105 .753 .399 ?
H(01) .335 .484 .325 ?
H(02) .317 .836 .252 ?
H1(OW1) .400 .472 .221 ?
H2(OW1) .410 .389 .178 ?
H1(OW2) .275 .345 .358 ?
H2(OW2) .358 .426 .425 ?
H1(OW3) .069 .305 .311 ?
H2(OW3) .159 .257 .273 ?
H1(OW4) .061 .382 .388 ?
H1(OW8) .251 .321 .185 ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
C(11) N(11) C(14) 120.1(7) yes
C(11) N(11) C(46) 122.1(8) yes
C(14) N(11) C(46) 117.7(7) yes
N(11) C(11) N(12) 120.8(9) yes
N(11) C(11) C(15) 120.4(8) yes
N(12) C(11) C(15) 118.8(9) yes
C(11) N(12) C(12) 119.8(8) yes
N(12) C(12) N(13) 115.7(8) yes
N(12) C(12) C(13) 121.7(8) yes
N(13) C(12) C(13) 122.6(9) yes
C(12) C(13) C(14) 116.0(8) yes
C(12) C(13) C(16) 120.2(8) yes
C(14) C(13) C(16) 123.8(8) yes
C(31) N(31) C(34) 119.0(7) yes
C(31) N(31) C(26) 123.2(8) yes
C(34) N(31) C(26) 117.8(7) yes
N(31) C(31) N(32) 123.3(9) yes
N(31) C(31) C(35) 119.8(8) yes
N(32) C(31) C(35) 116.8(9) yes
C(31) N(32) C(32) 117.8(8) yes
N(32) C(32) N(33) 115.5(8) yes
N(32) C(32) C(33) 122.2(8) yes
N(33) C(32) C(33) 122.3(9) yes
C(32) C(33) C(34) 115.8(9) yes
C(32) C(33) C(36) 119.5(8) yes
C(34) C(33) C(36) 124.6(9) yes
N(11) C(14) C(13) 121.5(8) yes
C(13) C(16) N(21) 112.5(7) yes
C(21) N(21) C(24) 119.8(7) yes
C(21) N(21) C(16) 124.0(7) yes
C(24) N(21) C(16) 116.2(7) yes
N(21) C(21) N(22) 121.3(8) yes
N(21) C(21) C(25) 118.8(8) yes
N(22) C(21) C(25) 119.9(8) yes
C(21) N(22) C(22) 120.1(7) yes
N(22) C(22) N(23) 116.9(7) yes
N(22) C(22) C(23) 120.7(8) yes
N(23) C(22) C(23) 122.4(8) yes
C(22) C(23) C(24) 117.1(8) yes
C(22) C(23) C(26) 119.0(8) yes
C(24) C(23) C(26) 123.9(8) yes
N(21) C(24) C(23) 120.7(8) yes
C(23) C(26) N(31) 112.7(8) yes
N(31) C(34) C(33) 121.9(9) yes
C(33) C(36) N(41) 112.0(7) yes
C(41) N(41) C(44) 118.7(8) yes
C(41) N(41) C(36) 124.2(7) yes
C(44) N(41) C(36) 117.1(7) yes
N(41) C(41) N(42) 123.6(8) yes
N(41) C(41) C(45) 118.9(9) yes
N(42) C(41) C(45) 117.5(9) yes
C(41) N(42) C(42) 118.3(8) yes
N(42) C(42) N(43) 116.8(8) yes
N(42) C(42) C(43) 122.1(8) yes
N(43) C(42) C(43) 121.1(8) yes
C(42) C(43) C(44) 116.3(8) yes
C(42) C(43) C(46) 119.6(8) yes
C(44) C(43) C(46) 124.0(7) yes
N(41) C(44) C(43) 120.9(8) yes
C(43) C(46) N(11) 112.9(7) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
N(11) C(11) . . 1.370(10) yes
N(11) C(14) . . 1.360(10) yes
N(11) C(46) . . 1.470(10) yes
C(11) N(12) . . 1.300(10) yes
C(11) C(15) . . 1.470(10) yes
N(12) C(12) . . 1.350(10) yes
C(12) C(13) . . 1.430(10) yes
C(12) N(13) . . 1.320(10) yes
C(13) C(14) . . 1.330(10) yes
C(13) C(16) . . 1.490(10) yes
N(21) C(21) . . 1.360(10) yes
N(21) C(24) . . 1.370(10) yes
N(21) C(16) . . 1.480(10) yes
C(21) N(22) . . 1.320(10) yes
C(21) C(25) . . 1.460(10) yes
N(22) C(22) . . 1.350(10) yes
C(22) C(23) . . 1.420(10) yes
C(22) N(23) . . 1.320(10) yes
C(23) C(24) . . 1.350(10) yes
C(23) C(26) . . 1.500(10) yes
N(31) C(31) . . 1.360(10) yes
N(31) C(34) . . 1.360(10) yes
N(31) C(26) . . 1.490(10) yes
C(31) N(32) . . 1.320(10) yes
C(31) C(35) . . 1.500(10) yes
N(32) C(32) . . 1.350(10) yes
C(32) C(33) . . 1.440(10) yes
C(32) N(33) . . 1.320(10) yes
C(33) C(34) . . 1.340(10) yes
C(33) C(36) . . 1.490(10) yes
N(41) C(41) . . 1.360(10) yes
N(41) C(44) . . 1.390(10) yes
N(41) C(36) . . 1.490(10) yes
C(41) N(42) . . 1.300(10) yes
C(41) C(45) . . 1.490(10) yes
N(42) C(42) . . 1.360(10) yes
C(42) C(43) . . 1.430(10) yes
C(42) N(43) . . 1.330(10) yes
C(43) C(44) . . 1.340(10) yes
C(43) C(46) . . 1.510(10) yes
