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#$Date: 2022-09-28 18:08:17 +0300 (Wed, 28 Sep 2022) $
#$Revision: 278247 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/16/2001672.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_2001672
loop_
_publ_author_name
'García-Granda, S.'
'Díaz, M. R.'
'Gómez-Beltrán, F.'
'Blanco-Gomís, D.'
_publ_section_title
;
 Structure of
 (4,7,13,16,21,24-hexaoxa-1,10-diazabicyclo[8.8.8]hexacosane)lead(II)
 eosin dihydrate
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              884
_journal_page_last               886
_journal_paper_doi               10.1107/S010827019200979X
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'Pb1,C20 H6 Br4 O5,C18 H36 N2 O6,2(H2 O1)'
_chemical_formula_sum            'C38 H46 Br4 N2 O13 Pb'
_chemical_formula_weight         1265.60
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                101.46(5)
_cell_angle_beta                 96.45(6)
_cell_angle_gamma                113.60(3)
_cell_formula_units_Z            2
_cell_length_a                   12.079(2)
_cell_length_b                   12.671(3)
_cell_length_c                   18.01(2)
_cell_volume                     2418(3)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    6.84
_exptl_crystal_density_diffrn    1.74
_exptl_crystal_F_000             1228
_cod_data_source_file            hu0410.cif
_cod_data_source_block           hu0410_structure_1_of_1
_cod_original_formula_sum        'C38 H46 Br4 N2 O13 Pb1'
_cod_database_code               2001672
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Pb(1) .40510(10) .27510(10) .17620(8) .0344(5)
N(1) .472(2) .246(2) .022(2) .040(10)
C(2) .604(3) .325(3) .040(2) .05(2)
C(3) .636(3) .447(3) .084(2) .04(2)
O(4) .620(2) .443(2) .1610(10) .050(10)
C(5) .645(3) .558(3) .209(2) .05(2)
C(6) .659(3) .548(3) .294(2) .06(2)
O(7) .556(2) .444(2) .2980(10) .050(10)
C(8) .536(3) .449(3) .375(2) .06(2)
C(9) .423(3) .334(3) .369(2) .05(2)
N(10) .320(3) .314(2) .314(2) .050(10)
C(11) .273(4) .408(3) .327(2) .06(2)
C(12) .306(4) .486(3) .273(2) .06(2)
O(13) .273(2) .419(2) .1970(10) .060(10)
C(14) .256(4) .479(3) .144(2) .05(2)
C(15) .217(4) .394(3) .065(2) .06(2)
O(16) .320(2) .373(2) .0480(10) .060(10)
C(17) .287(3) .278(3) -.018(2) .05(2)
C(18) .404(3) .277(3) -.037(2) .04(2)
C(19) .451(3) .119(3) .000(2) .05(2)
C(20) .319(3) .032(3) -.008(2) .05(2)
O(21) .283(2) .056(2) .0650(10) .060(10)
C(22) .154(3) -.021(3) .062(2) .06(2)
C(23) .135(4) .010(4) .141(3) .07(2)
O(24) .154(2) .124(2) .166(2) .060(10)
C(25) .118(3) .152(4) .235(3) .07(2)
C(26) .211(4) .192(4) .302(3) .08(3)
C(31) .346(4) .108(4) .486(2) .06(2)
Br(31) .2093(4) .1093(4) .5277(2) .068(2)
C(32) .469(3) .203(3) .531(2) .04(2)
O(32) .481(2) .281(2) .5900(10) .050(10)
C(33) .571(3) .192(3) .498(2) .05(2)
Br(33) .7310(4) .2989(4) .5572(3) .079(2)
C(34) .554(3) .110(3) .429(2) .030(10)
C(35) .252(3) -.199(3) .199(2) .030(10)
C(36) .131(3) -.266(3) .163(2) .040(10)
Br(36) .0926(4) -.3586(3) .0592(2) .060(2)
C(37) .033(3) -.262(3) .196(2) .05(2)
O(37) -.079(2) -.323(2) .1600(10) .070(10)
C(38) .075(3) -.182(3) .276(2) .05(2)
Br(38) -.0558(3) -.1706(4) .3230(2) .071(2)
O(39) .215(2) -.049(2) .3820(10) .040(10)
C(40) .410(3) -.046(3) .316(2) .030(10)
C(41) .287(3) -.122(3) .274(2) .030(10)
C(42) .186(3) -.119(3) .312(2) .040(10)
C(43) .330(3) .028(2) .422(2) .030(10)
C(44) .433(3) .030(3) .387(2) .040(10)
C(51) .519(3) -.042(2) .277(2) .030(10)
C(52) .565(3) -.120(3) .285(2) .040(10)
C(53) .666(3) -.119(3) .259(2) .05(2)
C(54) .724(3) -.034(3) .226(2) .05(2)
C(55) .677(3) .048(3) .211(2) .05(2)
C(56) .573(2) .044(3) .238(2) .030(10)
C(57) .521(3) .129(3) .219(2) .040(10)
O(58) .576(2) .203(2) .184(2) .060(10)
O(59) .425(2) .124(2) .2410(10) .040(10)
O(60) .101(2) .384(2) .5020(10) .080(10)
O(61) .016(2) .515(3) .7080(10) .070(10)
H(21) .652(3) .288(3) .073(2) ?
H(22) .634(3) .329(3) -.014(2) ?
H(31) .576(3) .480(3) .058(2) ?
H(32) .731(3) .505(3) .086(2) ?
H(51) .729(3) .626(3) .202(2) ?
H(52) .569(3) .581(3) .195(2) ?
H(61) .660(3) .626(3) .332(2) ?
H(62) .743(3) .541(3) .311(2) ?
H(81) .615(3) .455(3) .413(2) ?
H(82) .518(3) .525(3) .397(2) ?
H(91) .399(3) .337(3) .425(2) ?
H(92) .447(3) .260(3) .353(2) ?
H(111) .174(4) .364(3) .319(2) ?
H(112) .313(4) .463(3) .386(2) ?
H(121) .405(4) .542(3) .288(2) ?
H(122) .258(4) .542(3) .279(2) ?
H(141) .185(4) .507(3) .155(2) ?
H(142) .341(4) .556(3) .149(2) ?
H(151) .188(4) .433(3) .023(2) ?
H(152) .141(4) .311(3) .064(2) ?
H(171) .231(3) .194(3) -.006(2) ?
H(172) .236(3) .290(3) -.066(2) ?
H(181) .464(3) .366(3) -.041(2) ?
H(182) .382(3) .213(3) -.092(2) ?
H(191) .478(3) .101(3) -.055(2) ?
H(192) .509(3) .106(3) .044(2) ?
H(201) .309(3) -.058(3) -.023(2) ?
H(202) .260(3) .043(3) -.052(2) ?
H(221) .094(3) -.003(3) .022(2) ?
H(222) .136(3) -.114(3) .044(2) ?
H(231) .199(4) -.005(4) .180(3) ?
H(232) .042(4) -.048(4) .143(3) ?
H(251) .089(3) .222(4) .233(3) ?
H(252) .041(3) .073(4) .239(3) ?
H(261) .169(4) .195(4) .351(3) ?
H(262) .249(4) .127(4) .299(3) ?
H(341) .633(3) .108(3) .408(2) ?
H(351) .323(3) -.205(3) .169(2) ?
H(521) .518(3) -.188(3) .313(2) ?
H(531) .699(3) -.185(3) .266(2) ?
H(541) .809(3) -.027(3) .210(2) ?
H(551) .722(3) .112(3) .180(2) ?
H(601) .177(2) .370(2) .4810(10) ?
H(602) .102(2) .465(2) .4920(10) ?
H(611) .051(2) .564(3) .7680(10) ?
H(612) -.075(2) .444(3) .7000(10) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Pb(1) N(1) 2.97(3)
Pb(1) O(7) 2.62(2)
Pb(1) O(13) 2.86(2)
Pb(1) O(21) 2.78(2)
Pb(1) O(58) 2.57(2)
N(1) C(2) 1.46(4)
C(3) O(4) 1.42(4)
C(5) C(6) 1.55(5)
O(7) C(8) 1.43(4)
C(9) N(10) 1.41(4)
N(10) C(26) 1.54(5)
C(12) O(13) 1.38(4)
C(14) C(15) 1.50(5)
O(16) C(17) 1.40(4)
C(19) C(20) 1.51(5)
O(21) C(22) 1.46(4)
C(23) O(24) 1.34(4)
C(25) C(26) 1.40(6)
C(31) C(32) 1.49(5)
C(32) O(32) 1.26(4)
C(33) Br(33) 1.89(3)
C(34) C(44) 1.41(4)
C(35) C(41) 1.41(4)
C(36) C(37) 1.40(4)
C(37) C(38) 1.48(5)
C(38) C(42) 1.27(4)
O(39) C(43) 1.34(3)
C(40) C(44) 1.37(4)
C(41) C(42) 1.47(4)
C(44) C(51) 2.52(4)
C(51) C(56) 1.41(4)
C(53) C(54) 1.32(5)
C(55) C(56) 1.38(4)
C(57) O(58) 1.24(4)
Pb(1) O(4) 2.70(2)
Pb(1) N(10) 2.81(3)
Pb(1) O(16) 3.09(2)
Pb(1) O(24) 2.82(2)
Pb(1) O(59) 2.50(2)
N(1) C(3) 1.46(4)
O(4) C(5) 1.44(4)
C(6) O(7) 1.42(4)
C(8) C(9) 1.52(5)
N(10) C(11) 1.49(4)
C(11) C(12) 1.50(5)
O(13) C(14) 1.37(4)
C(15) O(16) 1.43(4)
C(17) C(18) 1.50(4)
C(20) O(21) 1.45(4)
C(22) C(23) 1.47(5)
O(24) C(25) 1.38(5)
C(31) Br(31) 1.90(4)
C(31) C(43) 1.31(5)
C(32) C(33) 1.46(5)
C(33) C(34) 1.38(4)
C(35) C(36) 1.36(4)
C(36) Br(36) 1.89(3)
C(37) O(37) 1.27(4)
C(38) Br(38) 1.92(3)
O(39) C(42) 1.32(4)
C(40) C(41) 1.42(4)
C(40) C(51) 1.55(4)
C(43) C(44) 1.45(4)
C(51) C(52) 1.33(4)
C(52) C(53) 1.35(4)
C(54) C(55) 1.42(5)
C(56) C(57) 1.52(4)
C(57) O(59) 1.24(3)
C(2) H(21) 1.08(6)
C(3) H(31) 1.08(6)
C(5) H(51) 1.08(5)
C(6) H(61) 1.08(6)
C(8) H(81) 1.08(6)
C(9) H(91) 1.08(5)
C(11) H(111) 1.08(6)
C(12) H(121) 1.08(5)
C(14) H(141) 1.08(7)
C(15) H(151) 1.08(7)
C(17) H(171) 1.08(5)
C(18) H(181) 1.08(5)
C(19) H(191) 1.08(5)
C(20) H(201) 1.08(5)
C(22) H(221) 1.08(6)
C(23) H(231) 1.08(7)
C(25) H(251) 1.08(7)
C(26) H(261) 1.08(8)
C(34) H(341) 1.08(5)
C(52) H(521) 1.08(5)
C(54) H(541) 1.08(5)
O(60) H(601) 1.08(4)
O(61) H(611) 1.08(3)
C(2) H(22) 1.08(5)
C(3) H(32) 1.08(5)
C(5) H(52) 1.08(6)
C(6) H(62) 1.08(6)
C(8) H(82) 1.08(6)
C(9) H(92) 1.08(6)
C(11) H(112) 1.08(5)
C(12) H(122) 1.08(7)
C(14) H(142) 1.08(5)
C(15) H(152) 1.08(5)
C(17) H(172) 1.08(6)
C(18) H(182) 1.08(4)
C(19) H(192) 1.08(6)
C(20) H(202) 1.08(6)
C(22) H(222) 1.08(6)
C(23) H(232) 1.08(5)
C(25) H(252) 1.08(5)
C(26) H(262) 1.08(8)
C(35) H(351) 1.08(5)
C(53) H(531) 1.08(7)
C(55) H(551) 1.08(5)
O(60) H(602) 1.08(5)
O(61) H(612) 1.08(3)
