data_2000493
_journal_name_full  'Acta Cryst.'
_journal_year  1992
_journal_volume  C48
_journal_page_first  2078
_journal_page_last  2080
loop_
_publ_author_name
 'Elding, M.'
 'Larsson, A.-K.'
 'Svensson, G.'
 'Albertsson, J.'
 'Eberson, L.'
_chemical_formula_moiety  'C16 H36 N1 1+, C16 H8 Br1 N2 O4 1-'
_chemical_formula_sum  'C32 H44 Br1 N3 O4'
_chemical_formula_weight  614.60
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'P c c n'
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_cell_length_a  12.288(14)
_cell_length_b  14.863(11)
_cell_length_c  18.479(16)
_cell_angle_alpha  90.
_cell_angle_beta  90.
_cell_angle_gamma  90.
_cell_volume  3375(5)
_cell_formula_units_Z  4
_cell_measurement_reflns_used  23
_cell_measurement_theta_min  7.3
_cell_measurement_theta_max  13.7
_cell_measurement_temperature  298
_exptl_crystal_description  'Needle'
_exptl_crystal_colour  'Colourless'
_exptl_crystal_size_max  0.262
_exptl_crystal_size_mid  0.125
_exptl_crystal_size_min  0.125
_exptl_crystal_size_rad  ?
_exptl_crystal_density_diffrn  1.21
_exptl_crystal_density_meas  1.20
_exptl_absorpt_coefficient_mu  1.239
_exptl_absorpt_correction_type  'integration'
_exptl_absorpt_correction_T_min  0.75
_exptl_absorpt_correction_T_max  0.87
_diffrn_radiation_type  'MoK\a'
_diffrn_radiation_wavelength  0.71069
_diffrn_measurement_device  'Enraf-Nonius CAD4'
_diffrn_measurement_method  '\w/2\q'
_diffrn_reflns_number  3813
_diffrn_reflns_av_R_equivalents  0.051
_diffrn_reflns_theta_max  20
_diffrn_reflns_limit_h_min  0
_diffrn_reflns_limit_h_max  11
_diffrn_reflns_limit_k_min  0
_diffrn_reflns_limit_k_max  14
_diffrn_reflns_limit_l_min  -17
_diffrn_reflns_limit_l_max  17
_diffrn_standards_number  3
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time  120
_diffrn_standards_decay_%  linear_decay_by_45
_reflns_number_total  1575
_reflns_number_observed  517
_reflns_observed_criterion  I>3\s(I)
_refine_ls_structure_factor_coef  F
_refine_ls_R_factor_obs  0.063
_refine_ls_wR_factor_obs  0.069
_refine_ls_goodness_of_fit_obs  ?
_refine_ls_number_reflns  517
_refine_ls_number_parameters  89
_refine_ls_hydrogen_treatment  'noref'
_refine_ls_weighting_scheme  '[\s^2^(F)+0.001F^2^]^-1^'
_refine_ls_shift/esd_max  0.60
_refine_diff_density_max  0.29
_refine_diff_density_min  -0.24
_refine_ls_extinction_method  ?
_refine_ls_extinction_coef  ?
_atom_type_scat_source  'IntTabIV'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
 Br .75 .25 .30470(10)
      .0730(10)
 N1 .6858(8) .1187(6) .3007(6) .068(6)
 C2 .6034(8) .0936(6) .2516(6) .060(7)
 C3 .5939(8) -.0046(6) .2612(6) .068(6)
 C4 .5295(8) -.0652(6) .2242(6) .082(7)
 C5 .5385(8) -.1545(6) .2431(6) .104(9)
 C6 .6086(8) -.1827(6) .2975(6) .102(8)
 C7 .6731(8) -.1218(6) .3342(6) .097(8)
 C8 .6656(8) -.0327(6) .3145(6) .070(6)
 C9 .7268(8) .0459(6) .3415(6) .067(7)
 O2 .5586(11) .1430(8) .2116(7) .100(7)
 O9 .7932(10) .0495(8) .3882(7) .092(7)
 N2 .75 .25 .0486(13) .096(10)
 C10 .717(2)   .3268(12) .0989(10) .087(7)
 C11 .6718(18) .4124(13) .06390(10)
          .096(7)
 C12 .658(2)   .4844(17) .1174(12) .122(9)
 C13 .605(2)   .5629(18) .0875(15) .183(13)
 C14 .6597(17) .2234(15) -.0012(12) .106(8)
 C15 .558(2)   .1930(18) .0357(14) .135(10)
 C16A .479(6)   .183(4)   -.033(3)   .12(2)
 C16B .470(9)   .123(8)   -.012(6)   .27(5)
 C17A .391(8)   .126(6)   .003(4)   .21(4)
 C17B .384(7)   .185(4)   -.016(4)   .16(3)
 H4 .476 -.045 .186 ?
 H5 .491 -.200 .217 ?
 H6 .611 -.248 .311 ?
 H7 .722 -.142 .374 ?
 H101 .789 .346 .129 ?
 H102 .656 .301 .136 ?
 H111 .594 .397 .039 ?
 H112 .728 .436 .023 ?
 H121 .736 .503 .139 ?
 H122 .607 .459 .161 ?
 H131 .595 .613 .129 ?
 H132 .526 .545 .066 ?
 H133 .655 .589 .044 ?
 H141 .643 .280 -.036 ?
 H142 .688 .167 -.033 ?
 H151 .578 .163 .087 ?
 H152 .510 .253 .044 ?
 H16A1 .524 .236 -.007 ?
 H16A2 .497 .181 -.090 ?
 H16B1 .499 .071 -.048 ?
 H16B2 .520 .125 .036 ?
 H17A1 .314 .100 .021 ?
 H17A2 .447 .130 .048 ?
 H17A3 .425 .082 -.038 ?
 H17B1 .300 .204 -.010 ?
 H17B2 .406 .185 -.072 ?
 H17B3 .435 .233 .013 ?