#------------------------------------------------------------------------------
#$Date: 2018-06-17 18:45:41 +0300 (Sun, 17 Jun 2018) $
#$Revision: 208466 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/03/2000376.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_2000376
loop_
_publ_author_name
'Andrews, J. F. P.'
'Regan, A. C.'
'Wallis, J. D.'
'Povey, D. C.'
_publ_section_title
;
 A substrate for the asymmetric Nazarov cyclization
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2196
_journal_page_last               2199
_journal_paper_doi               10.1107/S010827019200492X
_journal_volume                  48
_journal_year                    1992
_chemical_formula_moiety         'C33 H43 N1 O6 S1'
_chemical_formula_sum            'C33 H43 N O6 S'
_chemical_formula_weight         581.7
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   11.945(2)
_cell_length_b                   22.240(6)
_cell_length_c                   24.407(5)
_cell_volume                     6484(2)
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.13
_exptl_crystal_density_diffrn    1.19
_exptl_crystal_F_000             2496
_cod_data_source_file            hu1000.cif
_cod_data_source_block           hu1000a
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-18
;
_cod_original_cell_volume        6483.9
_cod_original_formula_sum        'C33 H43 N1 O6 S1'
_cod_database_code               2000376
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 x+1/2,-y+1/2,-z
4 -x,y+1/2,-z+1/2
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
C(1A) .6467(8) .7985(6) .1573(4) .052(8)
C(2A) .5880(10) .832(6) .1091(5) .062(9)
C(3A) .5366(9) .7842(6) .0716(6) .070(10)
C(4A) .4470(10) .7554(7) .1112(7) .090(10)
C(5A) .5080(10) .7178(7) .1524(6) .090(10)
C(6A) .6317(9) .7327(5) .1387(5) .062(9)
C(7A) .6252(9) .7339(5) .0743(5) .061(9)
C(8A) .7412(9) .7491(5) .0485(4) .064(8)
C(9A) .5920(10) .6723(6) .0501(5) .080(10)
C(10A) .4970(10) .8037(7) .0162(6) .100(10)
C(11A) .6440(10) .9241(7) .0645(6) .070(10)
C(12A) .7500(10) .9547(6) .0420(6) .070(10)
C(13A) .7460(10) 1.0226(7) .0442(7) .100(10)
C(14A) .8670(10) 1.0310(10) -.0321(9) .12(2)
C(15A) .8700(10) .9649(8) -.0410(7) .100(10)
C(16A) .7710(10) .9347(8) -.0164(7) .090(10)
C(17A) .738(2) 1.0448(7) .1007(8) .15(2)
C(18A) .9790(10) 1.0628(9) -.0465(8) .15(2)
C(19A) .8800(10) .9481(9) -.1046(7) .14(2)
C(21A) .8507(9) .7780(5) .1813(5) .052(8)
C(22A) .8480(10) .7405(5) .2264(5) .059(9)
C(23A) .9410(10) .7069(5) .2412(6) .059(9)
C(24A) 1.0350(10) .7120(5) .2083(6) .055(9)
C(25A) 1.0380(10) .7463(6) .1627(6) .070(10)
C(26A) .9440(10) .7818(5) .1477(5) .055(8)
C(27A) .9410(10) .6715(6) .2922(6) .100(10)
C(28A) 1.1410(10) .7481(7) .1264(7) .110(10)
C(31A) .7470(10) .8640(5) .2711(5) .068(9)
C(32A) .6350(10) .8605(7) .2910(6) .090(10)
C(33A) .6210(10) .8403(8) .3436(7) .110(10)
C(34A) .712(2) .8254(8) .3780(6) .110(10)
C(35A) .8160(10) .8297(8) .3567(8) .100(10)
C(36A) .8320(10) .8499(6) .3060(7) .070(10)
N(1A) .7601(7) .8208(4) .1685(4) .055(6)
O(1A) .8789(7) .9071(4) .1983(4) .100(7)
O(2A) .6740(7) .9213(3) .1849(4) .086(6)
O(3A) .6683(6) .8678(4) .0788(3) .061(6)
O(4A) .5552(8) .9463(5) .0655(5) .110(8)
O(5A) .8510(10) 1.0458(5) .0243(6) .120(10)
O(6A) .7080(10) .9025(6) -.0409(5) .120(10)
S(1A) .7661(3) .8843(2) .2034(2) .071(2)
C(1B) .6416(8) .5270(5) .7121(5) .054(9)
C(2B) .6065(9) .5654(5) .6613(5) .045(7)
C(3B) .5630(9) .5178(5) .6212(5) .047(8)
C(4B) .4526(9) .4957(5) .6473(6) .073(9)
C(5B) .4920(10) .4563(5) .6947(6) .070(10)
C(6B) .6213(9) .4631(5) .6932(5) .053(9)
C(7B) .6430(10) .4651(5) .6319(5) .056(9)
C(8B) .7671(9) .4762(6) .6166(5) .070(9)
C(9B) .6090(10) .4051(5) .6022(5) .080(10)
C(10B) .5520(10) .5383(6) .5627(6) .090(10)
C(11B) .6750(10) .6565(5) .6244(5) .056(9)
C(12B) .7814(9) .6893(5) .6079(5) .055(9)
C(13B) .7760(10) .7556(6) .6229(6) .070(10)
C(14B) .8800(10) .7817(7) .5417(7) .090(10)
C(15B) .8970(10) .7170(7) .5245(6) .080(10)
C(16B) .8050(10) .6784(6) .5491(6) .070(10)
C(17B) .7720(10) .7694(6) .6818(6) .100(10)
C(18B) .9750(10) .8242(7) .5254(7) .120(10)
C(19B) .9080(10) .7066(8) .4625(6) .120(10)
C(21B) .8250(10) .4950(5) .7546(5) .070(10)
C(22B) .7840(10) .4567(7) .7960(6) .090(10)
C(23B) .852(2) .4142(8) .8215(8) .12(2)
C(24B) .963(2) .4105(9) .8013(9) .13(2)
C(25B) 1.005(2) .4478(9) .7610(8) .11(2)
C(26B) .9350(10) .4917(6) .7360(6) .080(10)
C(27B) .811(2) .3770(10) .8700(10) .25(2)
C(28B) 1.1280(10) .4459(8) .7435(7) .15(2)
C(31B) .7310(10) .5859(5) .8360(5) .060(9)
C(32B) .6200(10) .5880(8) .8514(6) .100(10)
C(33B) .5990(10) .5688(9) .9038(7) .130(10)
C(34B) .6780(10) .5500(10) .9409(6) .14(2)
C(35B) .7870(10) .5515(9) .9247(7) .120(10)
C(36B) .8140(10) .5664(7) .8723(6) .080(10)
N(1B) .7562(7) .5427(4) .7325(3) .046(6)
O(1B) .8810(6) .6245(3) .7680(4) .087(6)
O(2B) .6816(7) .6453(3) .7474(3) .068(6)
O(3B) .6975(5) .6006(3) .6403(3) .047(5)
O(4B) .5851(7) .6798(3) .6224(4) .077(6)
O(5B) .8692(7) .7860(4) .5987(4) .082(7)
O(6B) .7490(8) .6459(5) .5197(4) .106(8)
S(1B) .7666(3) .6056(2) .76880(10) .058(2)
H(11A) .6109 .8064 .1974 ?
H(21A) .5277 .8630 .1247 ?
H(41A) .3921 .7272 .0879 ?
H(42A) .4009 .7900 .1319 ?
H(51A) .4886 .7309 .1941 ?
H(52A) .4923 .6705 .1474 ?
H(61A) .6958 .7042 .1559 ?
H(81A) .7699 .7921 .0639 ?
H(82A) .7324 .7518 .0044 ?
H(83A) .8011 .7148 .0588 ?
H(91A) .5115 .6594 .0670 ?
H(92A) .6538 .6395 .0607 ?
H(93A) .5851 .6765 .0064 ?
H(101A) .4618 .7662 -.0055 ?
H(102A) .5665 .8221 -.0074 ?
H(103A) .4337 .8387 .0202 ?
H(121A) .8171 .9414 .0685 ?
H(131A) .6724 1.0377 .0236 ?
H(141A) .7965 1.0484 -.0552 ?
H(151A) .9441 .9485 -.0212 ?
H(171A) .6611 1.0292 .1201 ?
H(172A) .7396 1.0933 .1018 ?
H(173A) .8083 1.0279 .1251 ?
H(181A) .9969 1.0534 -.0892 ?
H(182A) 1.0452 1.0434 -.0215 ?
H(183A) .9740 1.1099 -.0398 ?
H(191A) .9508 .9702 -.1218 ?
H(192A) .8041 .9619 -.1255 ?
H(193A) .8888 .8997 -.1085 ?
H(22A) .7710 .7372 .2494 ?
H(24A) 1.1078 .6861 .2193 ?
H(26A) .9449 .8104 .1122 ?
H(271A) .8600 .6735 .3114 ?
H(272A) 1.0039 .6888 .3196 ?
H(273A) .9605 .6249 .2825 ?
H(281A) 1.1271 .7789 .0926 ?
H(282A) 1.1588 .7040 .1105 ?
H(283A) 1.2127 .7639 .1499 ?
H(32A) .5637 .8732 .2666 ?
H(33A) .5370 .8345 .3590 ?
H(34A) .6982 .8113 .4197 ?
H(35A) .8850 .8158 .3813 ?
H(36A) .9140 .8570 .2917 ?
H(11B) .5956 .5357 .7490 ?
H(21B) .5447 .5988 .6705 ?
H(41B) .4031 .4697 .6189 ?
H(42B) .4036 .5328 .6627 ?
H(51B) .4596 .4712 .7338 ?
H(52B) .4684 .4093 .6889 ?
H(61B) .6680 .4293 .7158 ?
H(81B) .7956 .5172 .6354 ?
H(82B) .7741 .4800 .5725 ?
H(83B) .8172 .4389 .6306 ?
H(91B) .5246 .3944 .6117 ?
H(92B) .6642 .3692 .6170 ?
H(93B) .6210 .4103 .5589 ?
H(101B) .5218 .5025 .5374 ?
H(102B) .6351 .5520 .5481 ?
H(103B) .4970 .5764 .5606 ?
H(121B) .8505 .6726 .6309 ?
H(131B) .6970 .7708 .6061 ?
H(141B) .8022 .7961 .5225 ?
H(151B) .9771 .7041 .5398 ?
H(171B) .7005 .7476 .6995 ?
H(172B) .7611 .8184 .6861 ?
H(173B) .8472 .7560 .7009 ?
H(181B) .9823 .8217 .4813 ?
H(182B) 1.0494 .8098 .5447 ?
H(183B) .9526 .8692 .5373 ?
H(191B) .9749 .7362 .4483 ?
H(192B) .8310 .7193 .4436 ?
H(193B) .9286 .6614 .4561 ?
H(22B) .6966 .4602 .8081 ?
H(24B) 1.0135 .3742 .8173 ?
H(26B) .9675 .5204 .7048 ?
H(271B) .7261 .3873 .8781 ?
H(272B) .8634 .3853 .9046 ?
H(273B) .8185 .3294 .8582 ?
H(281B) 1.1717 .4102 .7669 ?
H(282B) 1.1655 .4882 .7542 ?
H(283B) 1.1325 .4368 .7016 ?
H(32B) .5560 .6027 .8248 ?
H(33B) .5130 .5668 .9179 ?
H(34B) .6561 .5365 .9811 ?
H(35B) .8534 .5390 .9529 ?
H(36B) .8995 .5628 .8576 ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C(2A) C(1A) C(6A) 100.4(9)
C(2A) C(1A) N(1A) 113.0(9)
C(6A) C(1A) N(1A) 118.9(9)
C(1A) C(2A) C(3A) 107.0(10)
C(1A) C(2A) O(3A) 110.8(9)
C(3A) C(2A) O(3A) 110.0(10)
C(2A) C(3A) C(4A) 101.0(10)
C(2A) C(3A) C(7A) 101.6(9)
C(2A) C(3A) C10A) 118.0(10)
C(4A) C3A) C(7A) 98.0(10)
C(4A) C(3A) C(10A) 117.0(10)
C(7A) C(3A) C(10A) 118.0(10)
C(3A) C(4A) C(5A) 108.0(10)
C(4A) C(5A) C(6A) 101.0(10)
C(1A) C(6A) C(5A) 104.4(9)
C(1A) C(6A) C(7A) 106.5(9)
C(5A) C(6A) C(7A) 99.9(9)
C(3A) C(7A) C(6A) 95.1(9)
C(3A) C(7A) C(8A) 116.0(10)
C(3A) C(7A) C(9A) 117.0(10)
C(6A) C(7A) C(8A) 111.4(9)
(6A) C(7A) C(9A) 112.0(10)
C(8A) C(7A) C(9A) 105.5(9)
C(12A) C(11A) O(3A) 110.0(10)
C(12A) C(11A) O(4A) 124.0(10)
O(3A) C(11A) O(4A) 126.0(10)
(11A) C(12A) C(13A) 114.0(10)
C(11A) C(12A) C(16A) 110.0(10)
C(13A) C(12A) C(16A) 109.0(10)
C(12A) C(13A) C(17A) 112.0(10)
C(12A) C(13A) O(5A) 109.0(10)
C(17A) C(13A) O(5A) 105.0(10)
C(15A) C(14A) C(18A) 113(2)
C(15A) C(14A) O(5A) 111(2)
C(18A) C(14A) O(5A) 104(2)
C(14A) C(15A) C(16A) 112.0(10)
C(14A) C(15A) C(19A) 112(2)
C(16A) C(15A) C(19A) 110.0(10)
C(12A) C(16A) C(15A) 112.0(10)
C(12A) C(16A) O(6A) 123.0(10)
C(15A) C(16A) O(6A) 124(2)
C(22A) C(21A) C(26A) 122.0(10)
C(22A) C(21A) N(1A) 123.0(10)
C(26A) C(21A) N(1A) 115.0(10)
C(21A) C(22A) C(23A) 121.0(10)
C(22A) C(23A) C(24A) 117.0(10)
C(22A) C(23A) C(27A) 121.0(10)
C(24A) C(23A) C(27A) 122.0(10)
C(23A) C(24A) C(25A) 123.0(10)
C(24A) C(25A) C(26A) 120.0(10)
C(24A) C(25A) C(28A) 121.0(10)
C(26A) C(25A) C(28A) 119.0(10)
C(21A) C(26A) C(25A) 117.0(10)
C(32A) C(31A) C(36A) 118.0(10)
C(32A) C(31A) S(1A) 118.0(10)
C(36A) C(31A) S(1A) 124.0(10)
C(31A) C(32A) C(33A) 117.0(10)
C(32A) C(33A) C(34A) 123.0(10)
C(33A) C(34A) C(35A) 118(2)
C(34A) C(35A) C(36A) 121(2)
C(31A) C(36A) C(35A) 124.0(10)
C(1A) N(1A) C(21A) 119.8(9)
C(1A) N(1A) S(1A) 115.1(7)
C(21A) N(1A) S(1A) 114.3(7)
C(2A) O(3A) C(11A) 120.0(10)
C(13A) O(5A) C(14A) 112.0(10)
C(31A) S(1A) N(1A) 105.4(5)
C(31A) S(1A) O(1A) 107.4(6)
C(31A) S(1A) O(2A) 110.1(6)
N(1A) S(1A) O(1A) 107.3(5)
N(1A) S(1A) O(2A) 107.0(5)
O(1A) S(1A) O(2A) 118.9(5)
C(2B) C(1B) C(6B) 103.1(9)
C(2B) C(1B) N(1B) 112.5(8)
C(6B) C(1B) N(1B) 117.8(9)
C(1B) C(2B) C(3B) 102.8(8)
C(1B) C(2B) O(3B) 113.9(9)
C(2B) C(3B) C(4B) 104.2(9)
C(2B) C(3B) C(7B) 102.0(9)
C(2B) C(3B) C(10B) 115.3(9)
C(4B) C(3B) C(7B) 102.5(9)
C(4B) C(3B) C(10B) 114.0(10)
C(7B) C(3B) C(10B) 117.0(10)
C(3B) C(4B) C(5B) 103.6(9)
C(4B) C(5B) C(6B) 103.0(10)
C(1B) C(6B) C(5B) 104.1(9)
C(1B) C(6B) C(7B) 104.2(9)
C(5B) C(6B) C(7B) 101.2(9)
C(3B) C(7B) C(6B) 94.9(9)
C(3B) C(7B) C(8B) 115.6(9)
C(3B) C(7B) C(9B) 114.0(10)
C(6B) C(7B) C(8B) 113.8(9)
C(6B) C(7B) C(9B) 112.8(9)
C(8B) C(7B) C(9B) 105.5(9)
C(12B) C(11B) O(3B) 111.0(10)
C(12B) C(11B) O(4B) 122.0(10)
O(3B) C(11B) O(4B) 127.0(10)
C(11B) C(12B) C(13B) 111.3(9)
C(11B) C(12B) C(16B) 110.0(10)
C(13B) C(12B) C(16B) 114.0(10)
C(12B) C(13B) C(17B) 116.0(10)
C(12B) C(13B) O(5B) 109.0(10)
C(17B) C(13B) O(5B) 109.0(10)
C(15B) C(14B) C(18B) 114.0(10)
C(15B C(14B) O(5B) 111.0(10)
C(18B) C(14B) O(5B) 106.0(10)
C(14B) C(15B) C(16B) 109.0(10)
C(14B) C(15B) C(19B) 115.0(10)
C(16B) C(15B) C(19B) 111.0(10)
C(12B) C(16B) C(15B) 115.0(10)
C(12B) C(16B) O(6B) 125.0(10)
C(15B) C(16B) O(6B) 120.0(10)
C(22B) C(21B) C(26B) 122.0(10)
C(22B) C(21B) N(1B) 121.0(10)
C(26B) C(21B) N(1B) 117.0(10)
C(21B) C(22B) C(23B) 122.0(10)
C(22B) C(23B) C(24B) 115(2)
C(22B) C(23B) C(27B) 122(2)
C(24B) C(23B) C(27B) 123(2)
C(23B) C(24B) C(25B) 124(2)
C(24B) C(25B) C(26B) 120(2)
C(24B) C(25B) C(28B) 122(2)
C(26B) C(25B) C(28B) 118(2)
C(21B) C(26B) C(25B) 117.0(10)
C(32B) C(31B) C(36B) 121.0(10)
C(32B) C(31B) S(1B) 119.0(10)
C(36B) C(31B) S(1B) 120.0(10)
C(31B) C(32B) C(33B) 115.0(10)
C(32B) C(33B) C(34B) 125.0(10)
C(33B) C(34B) C(35B) 117(2)
C(34B) C(35B) C(36B) 120(2)
C(31B) C(36B) C(35B) 121.0(10)
C(1B) N(1B) C(21B) 118.2(9)
C(1B) N(1B) S(1B) 116.2(7)
C(21B) N(1B) S(1B) 112.1(7)
C(2B) O(3B) C(11B) 117.6(8)
C(13B) O(5B) C(14B) 117.0(10)
C(31B) S(1B) N(1B) 105.7(5)
C(31B) S(1B) O(1B) 108.6(6)
C(31B) S1B) O(2B) 108.7(5)
N(1B) S(1B) O(1B) 108.2(5)
N(1B) S(1B) O(2B) 105.7(4)
O(1B) S(1B) O(2B) 119.2(5)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C(1A) C(2A) 1.56(2)
C(1A) C(6A) 1.54(2)
C(1A) N(1A) 1.470(10)
C(2A) C(3A) 1.53(2)
C(2A) O(3A) 1.440(10)
C(3A) C(10A) 1.50(2)
C(3A) C(4A) 1.58(2)
C(3A) C(7A) 1.54(2)
C(4A) C(5A) 1.50(2)
C(5A) C(6A) 1.55(2)
C(6A) C(7A) 1.57(2)
C(7A) C(8A) 1.56(2)
C(7A) C(9A) 1.54(2)
C(11A) C(12A) 1.53(2)
C(11A) O(3A) 1.330(10)
C(11A) O(4A) 1.170(10)
C(12A) C(13A) 1.51(2)
C(12A) C(16A) 1.51(2)
C(13A) C(17A) 1.47(2)
C(13A) O(5A) 1.44(2)
C(14A) C(15A) 1.49(2)
C(14A) C(18A) 1.54(2)
C(14A) O(5A) 1.42(8)
C(15A) C(16A) 1.49(2)
C(15A) C(19A) 1.60(2)
C(16A) O(6A) 1.19(2)
C(21A) C(22A) 1.38(2)
C(21A) C(26A) 1.39(2)
C(21A) N(1A) 1.480(10)
C(22A) C(23A) 1.39(2)
C(23A) C(24A) 1.38(2)
C(23A) C(27A) 1.47(2)
C(24A) C(25A) 1.35(2)
C(25A) C(26A) 1.42(2)
C(25A) C(28A) 1.52(2)
C(31A) C(32A) 1.42(2)
C(31A) C(36A) 1.36(2)
C(31A) S(1A) 1.730(10)
C(32A) C(33A) 1.37(2)
C(33A) C(34A) 1.41(2)
C(34A) C(35A) 1.35(2)
C(35A) C(36A) 1.33(2)
N(1A) S(1A) 1.651(9)
O(1A) S(1A) 1.445(9)
O(2A) S(1A) 1.446(9)
C(1B) C(2B) 1.56(2)
C(1B) C(6B) 1.52(2)
C(1B) N(1B) 1.500(10)
C(2B) C(3B) 1.53(2)
C(2B) O(3B) 1.430(10)
C(3B) C(10B) 1.50(2)
C(3B) C(4B) 1.54(2)
C(3B) C(7B) 1.53(2)
C(4B) C(5B) 1.53(2)
C(5B) C(6B) 1.55(2)
C(6B) C(7B) 1.52(2)
C(7B) C(8B) 1.55(2)
C(7B) C(9B) 1.57(2)
C(11B) C(12B) 1.52(2)
C(11B) O(3B) 1.33(2)
C(11B) O(4B) 1.200(10)
C(12B) C(13B) 1.52(2)
C(12B) C(16B) 1.48(2)
C(13B) C(17B) 1.47(2)
C(13B) O(5B) 1.430(10)
C(14B) C(15B) 1.51(2)
C(14B) C(18B) 1.53(2)
C(14B) O(5B) 1.40(2)
C(15B) C(16B) 1.53(2)
C(15B) C(19B) 1.53(2)
C(16B) O(6B) 1.21(2)
C(21B) C(22B) 1.41(2)
C(21B) C(26B) 1.40(2)
C(21B) N(1B) 1.450(10)
C(22B) C(23B) 1.39(2)
C(23B) C(24B) 1.42(3)
C(23B) C(27B) 1.53(2)
C(24B) C(25B) 1.38(3)
C(25B) C(26B) 1.42(2)
C(25B) C(28B) 1.53(2)
C(31B) C(32B) 1.38(2)
C(31B) C(36B) 1.40(2)
C(31B) S(1B) 1.750(10)
C(32B) C(33B) 1.37(2)
C(33B) C(34B) 1.38(2)
C(34B) C(35B) 1.37(2)
C(35B) C(36B) 1.36(2)
N(1B) S(1B) 1.659(9)
O(1B) S(1B) 1.430(8)
O(2B) S(1B) 1.444(8)
