#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2005900.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_2005900
_journal_name_full  'Acta Crystallographica'
_journal_year       1997
_journal_volume    	C53
_journal_page_first    	109
_journal_page_last    	111
_publ_section_title    	
;
A Possible Synthetic Precursor to the Tropoloisoquinoline
Alkaloid Pareirubrine A
;
_chemical_formula_moiety    	'C22 H24 Cl3 N O8'
_chemical_formula_sum    	'C22 H24 Cl3 N O8'
_chemical_formula_structural    	'C22 H24 Cl3 N O8'
_chemical_formula_weight    	536.78
_symmetry_cell_setting    	monoclinic
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'
_symmetry_space_group_name_H-M    	'P 21/c'
_cell_length_a    	14.453(2)
_cell_length_b    	10.149(3)
_cell_length_c    	17.136(1)
_cell_angle_alpha    	90
_cell_angle_beta    	91.315(7)
_cell_angle_gamma    	90
_cell_volume    	2512.8(7)
_cell_formula_units_Z    	4
_exptl_crystal_density_diffrn    	1.419
_cell_measurement_temperature    	213(1)
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
    Cl(1) 1.000 0.4937(2) 0.8584(3) 0.8365(1) 0.150(1)
    Cl(2) 0.777(4) 0.3901(6) 0.7770(9) 0.9685(2) 0.262(4)
    Cl(2') 0.223(4) 0.4672(10) 0.936(2) 0.9760(6) 0.211(5)
    Cl(3) 0.777(4) 0.3586(2) 0.6623(4) 0.8193(2) 0.177(2)
    Cl(3') 0.223(4) 0.382(1) 0.702(2) 0.941(1) 0.159(5)
    O(4') 1.000 0.9711(2) 1.1790(3) 0.3220(2) 0.052(1)
    O(5') 1.000 0.7777(3) 1.1946(3) 0.3346(2) 0.060(1)
    O(6') 1.000 0.6809(2) 1.0045(4) 0.4139(2) 0.053(1)
    O(8') 1.000 0.7682(2) 0.7986(4) 0.6721(2) 0.049(1)
    O(8'') 1.000 0.6512(2) 0.6455(4) 0.6453(2) 0.057(1)
    O(9) 1.000 0.7860(2) 0.4776(4) 0.6244(2) 0.063(1)
    O(10) 1.000 0.9595(2) 0.5326(3) 0.5826(2) 0.0368(10)
    O(10a) 1.000 0.8636(2) 0.5647(3) 0.4419(2) 0.0386(10)
    N(1) 1.000 1.0440(3) 0.7377(4) 0.4596(2) 0.035(1)
    C(01) 0.777(4) 0.3833(8) 0.796(2) 0.8663(6) 0.148(3)
    C(01') 0.223(4) 0.411(2) 0.855(2) 0.894(1) 0.038(7)
    C(2) 1.000 1.0986(3) 0.8334(5) 0.4271(3) 0.039(2)
    C(3) 1.000 1.0665(3) 0.9487(5) 0.3943(3) 0.040(1)
    C(3a) 1.000 0.9710(3) 0.9747(5) 0.3939(2) 0.035(1)
    C(4) 1.000 0.9219(3) 1.0832(5) 0.3598(3) 0.040(1)
    C(4') 1.000 0.9619(5) 1.1747(8) 0.2388(3) 0.105(3)
    C(5) 1.000 0.8271(4) 1.0923(5) 0.3662(3) 0.043(1)
    C(5') 1.000 0.7962(5) 1.3213(6) 0.3671(4) 0.099(3)
    C(6) 1.000 0.7745(3) 0.9932(5) 0.4045(3) 0.039(1)
    C(6') 1.000 0.6222(4) 1.0217(7) 0.3470(4) 0.076(2)
    C(6a) 1.000 0.8207(3) 0.8864(5) 0.4364(2) 0.034(1)
    C(6b) 1.000 0.7905(3) 0.7673(5) 0.4794(2) 0.035(1)
    C(6c) 1.000 0.6968(3) 0.7051(5) 0.4691(3) 0.046(2)
    C(7) 1.000 0.7195(3) 0.7794(5) 0.5435(3) 0.039(1)
    C(8) 1.000 0.7312(3) 0.7042(6) 0.6189(3) 0.045(1)
    C(8') 1.000 0.7839(4) 0.7520(7) 0.7505(3) 0.074(2)
    C(8'') 1.000 0.5731(4) 0.7327(7) 0.6478(4) 0.076(2)
    C(9) 1.000 0.8023(3) 0.5920(6) 0.6086(3) 0.042(1)
    C(10) 1.000 0.8933(3) 0.6343(5) 0.5756(3) 0.033(1)
    C(10a) 1.000 0.8772(3) 0.6780(5) 0.4898(2) 0.033(1)
    C(10b) 1.000 0.9553(3) 0.7640(5) 0.4604(2) 0.030(1)
    C(10c) 1.000 0.9166(3) 0.8815(5) 0.4303(2) 0.033(1)
    H(2) 1.000 1.1635 0.8185 0.4273 0.0471
    H(3) 1.000 1.1082 1.0099 0.3722 0.0482
    H(4'a) 1.000 0.8982 1.1695 0.2241 0.1265
    H(4'b) 1.000 0.9879 1.2522 0.2173 0.1265
    H(4'c) 1.000 0.9934 1.0996 0.2197 0.1265
    H(5'a) 1.000 0.7553 1.3373 0.4087 0.1183
    H(5'b) 1.000 0.7872 1.3866 0.3279 0.1183
    H(5'c) 1.000 0.8583 1.3245 0.3862 0.1183
    H(6'a) 1.000 0.6327 0.9527 0.3109 0.0917
    H(6'b) 1.000 0.6351 1.1041 0.3233 0.0917
    H(6'c) 1.000 0.5594 1.0198 0.3623 0.0917
    H(6ca) 1.000 0.6535 0.7406 0.4323 0.0551
    H(6cb) 1.000 0.6909 0.6119 0.4702 0.0551
    H(7) 1.000 0.6911 0.8634 0.5478 0.0468
    H(8'a) 1.000 0.8042 0.8230 0.7827 0.0883
    H(8'b) 1.000 0.7281 0.7169 0.7699 0.0883
    H(8'c) 1.000 0.8300 0.6852 0.7506 0.0883
    H(8''a) 1.000 0.5235 0.6899 0.6730 0.0916
    H(8''b) 1.000 0.5899 0.8101 0.6759 0.0916
    H(8''c) 1.000 0.5542 0.7557 0.5961 0.0916
    H(10) 1.000 0.9154 0.7080 0.6047 0.0397
    H(010) 1.000 0.9307 0.4540 0.5723 0.0994
    H(010a) 1.000 0.9197 0.5216 0.4358 0.0847