#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/02/10/4021092.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_4021092
loop_
_publ_author_name
'Meihua Shen'
'Chaozhong Li'
_publ_section_title
;
 Asymmetric Iodolactamization Induced by Chiral Oxazolidine Auxiliary
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              7906
_journal_page_last               7909
_journal_paper_doi               10.1021/jo0488006
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C20 H27 I N2 O3'
_chemical_formula_weight         470.34
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.196(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   14.9308(10)
_cell_length_b                   22.3227(16)
_cell_length_c                   19.4894(13)
_cell_measurement_temperature    293(2)
_cell_volume                     6495.7(8)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.443
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C20 H27  N2 O3 I'
_cod_database_code               4021092
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.34639(5) 0.03549(3) 0.63163(3) 0.0976(3) Uani 1 1 d . . .
I2 I 0.31412(5) 0.51162(3) 0.61976(3) 0.0897(2) Uani 1 1 d . . .
I3 I 0.33068(6) 0.78249(3) 1.13224(3) 0.0885(2) Uani 1 1 d . . .
I4 I 0.00320(5) 0.95139(2) 0.97952(3) 0.0926(3) Uani 1 1 d . . .
I5 I 0.00280(5) 1.21188(2) 0.47549(3) 0.0988(3) Uani 1 1 d . . .
I6 I 0.33017(5) 0.24426(3) 1.10890(3) 0.0923(2) Uani 1 1 d . . .
O1 O 0.3095(4) 0.2861(3) 0.4612(3) 0.0828(19) Uani 1 1 d . . .
O2 O 0.2381(3) 0.1237(2) 0.4202(2) 0.0595(14) Uani 1 1 d . . .
O3 O 0.4136(4) 0.1705(3) 0.2653(2) 0.0801(17) Uani 1 1 d . . .
O4 O 0.3704(3) 0.5141(2) 0.2888(3) 0.0643(15) Uani 1 1 d . . .
O5 O 0.4258(3) 0.6309(2) 0.4274(2) 0.0597(14) Uani 1 1 d . . .
O6 O 0.2564(4) 0.7155(2) 0.2887(3) 0.0842(18) Uani 1 1 d . . .
O7 O 0.3104(4) 1.0279(3) 0.9529(3) 0.0787(18) Uani 1 1 d . . .
O8 O 0.2353(3) 0.8675(2) 0.9129(2) 0.0615(14) Uani 1 1 d . . .
O9 O 0.4119(4) 0.9197(3) 0.7599(3) 0.093(2) Uani 1 1 d . . .
O10 O -0.0260(4) 0.6943(2) 0.8237(3) 0.0774(18) Uani 1 1 d . . .
O11 O -0.0955(3) 0.7458(2) 1.0045(2) 0.0558(13) Uani 1 1 d . . .
O12 O 0.0773(4) 0.6030(2) 1.0321(3) 0.0826(18) Uani 1 1 d . . .
O13 O -0.0336(4) 0.9544(3) 0.3216(3) 0.0688(16) Uani 1 1 d . . .
O14 O -0.0930(3) 1.0080(2) 0.5031(3) 0.0600(14) Uani 1 1 d . . .
O15 O 0.0777(4) 0.8638(2) 0.5289(3) 0.0829(18) Uani 1 1 d . . .
O16 O 0.3610(4) 0.2563(2) 0.7763(2) 0.0738(18) Uani 1 1 d . . .
O17 O 0.4332(3) 0.3673(2) 0.9162(3) 0.0625(15) Uani 1 1 d . . .
O18 O 0.2585(4) 0.4579(2) 0.7881(3) 0.0832(18) Uani 1 1 d . . .
N1 N 0.3203(4) 0.1864(3) 0.4887(2) 0.0478(16) Uani 1 1 d . . .
N2 N 0.3543(4) 0.1744(3) 0.3729(3) 0.0472(16) Uani 1 1 d . . .
N3 N 0.3480(4) 0.5449(2) 0.4009(3) 0.0481(15) Uani 1 1 d . . .
N4 N 0.3141(4) 0.6374(3) 0.3496(3) 0.0450(15) Uani 1 1 d . . .
N5 N 0.3185(3) 0.9286(2) 0.9831(3) 0.0405(14) Uani 1 1 d . . .
N6 N 0.3537(4) 0.9163(3) 0.8674(3) 0.0470(16) Uani 1 1 d . . .
N7 N -0.0135(4) 0.7660(2) 0.9088(3) 0.0418(14) Uani 1 1 d . . .
N8 N 0.0202(4) 0.6843(3) 0.9788(3) 0.0445(15) Uani 1 1 d . . .
N9 N -0.0145(4) 1.0265(2) 0.4047(3) 0.0481(15) Uani 1 1 d . . .
N10 N 0.0196(4) 0.9451(2) 0.4751(3) 0.0442(15) Uani 1 1 d . . .
N11 N 0.3503(4) 0.2835(2) 0.8901(3) 0.0459(15) Uani 1 1 d . . .
N12 N 0.3149(4) 0.3782(3) 0.8440(3) 0.0465(15) Uani 1 1 d . . .
C1 C 0.3152(5) 0.2471(4) 0.5047(4) 0.057(2) Uani 1 1 d . . .
C2 C 0.3167(6) 0.2545(4) 0.5808(4) 0.067(3) Uani 1 1 d . . .
C3 C 0.3421(6) 0.1914(4) 0.6074(4) 0.067(2) Uani 1 1 d . . .
H3A H 0.4063 0.1879 0.6138 0.080 Uiso 1 1 calc R . .
H3B H 0.3126 0.1829 0.6506 0.080 Uiso 1 1 calc R . .
C4 C 0.3095(5) 0.1488(3) 0.5514(3) 0.0458(19) Uani 1 1 d . . .
H4 H 0.246(4) 0.139(3) 0.558(3) 0.055 Uiso 1 1 calc . . .
C5 C 0.3639(5) 0.0926(3) 0.5444(4) 0.063(2) Uani 1 1 d . . .
H5A H 0.4267 0.1029 0.5399 0.075 Uiso 1 1 calc R . .
H5B H 0.3457 0.0714 0.5031 0.075 Uiso 1 1 calc R . .
C6 C 0.3009(5) 0.1596(4) 0.4240(4) 0.049(2) Uani 1 1 d . . .
C7 C 0.3397(6) 0.1463(4) 0.3030(4) 0.062(2) Uani 1 1 d . . .
C8 C 0.4440(5) 0.2230(4) 0.2974(4) 0.071(2) Uani 1 1 d . . .
H8A H 0.4079 0.2571 0.2835 0.086 Uiso 1 1 calc R . .
H8B H 0.5059 0.2309 0.2855 0.086 Uiso 1 1 calc R . .
C9 C 0.4349(5) 0.2117(3) 0.3741(3) 0.0492(19) Uani 1 1 d . . .
H9 H 0.423(4) 0.249(3) 0.398(3) 0.059 Uiso 1 1 calc . . .
C10 C 0.5166(5) 0.1809(3) 0.4053(4) 0.063(2) Uani 1 1 d . . .
H10A H 0.5039 0.1712 0.4527 0.076 Uiso 1 1 calc R . .
H10B H 0.5269 0.1436 0.3810 0.076 Uiso 1 1 calc R . .
C11 C 0.6003(6) 0.2179(4) 0.4026(4) 0.056(2) Uani 1 1 d . . .
C12 C 0.6034(6) 0.2742(4) 0.4276(4) 0.076(3) Uani 1 1 d . . .
H12 H 0.5523 0.2908 0.4471 0.091 Uiso 1 1 calc R . .
C13 C 0.6824(7) 0.3083(4) 0.4245(4) 0.077(3) Uani 1 1 d . . .
H13 H 0.6838 0.3474 0.4411 0.092 Uiso 1 1 calc R . .
C14 C 0.7562(7) 0.2833(5) 0.3969(5) 0.090(3) Uani 1 1 d . . .
H14 H 0.8091 0.3052 0.3950 0.108 Uiso 1 1 calc R . .
C15 C 0.7545(6) 0.2275(5) 0.3722(5) 0.093(3) Uani 1 1 d . . .
H15 H 0.8060 0.2109 0.3534 0.112 Uiso 1 1 calc R . .
C16 C 0.6752(6) 0.1941(4) 0.3746(4) 0.072(3) Uani 1 1 d . . .
H16 H 0.6740 0.1554 0.3570 0.086 Uiso 1 1 calc R . .
C17 C 0.3872(6) 0.3009(4) 0.6020(4) 0.086(3) Uani 1 1 d . . .
H17A H 0.4448 0.2887 0.5853 0.129 Uiso 1 1 calc R . .
H17B H 0.3892 0.3038 0.6511 0.129 Uiso 1 1 calc R . .
H17C H 0.3718 0.3392 0.5829 0.129 Uiso 1 1 calc R . .
C18 C 0.2253(6) 0.2733(4) 0.6055(4) 0.089(3) Uani 1 1 d . . .
H18A H 0.2113 0.3123 0.5879 0.133 Uiso 1 1 calc R . .
H18B H 0.2251 0.2744 0.6548 0.133 Uiso 1 1 calc R . .
H18C H 0.1814 0.2450 0.5897 0.133 Uiso 1 1 calc R . .
C19 C 0.2543(5) 0.1706(5) 0.2719(4) 0.099(3) Uani 1 1 d . . .
H19A H 0.2528 0.2133 0.2772 0.148 Uiso 1 1 calc R . .
H19B H 0.2037 0.1532 0.2947 0.148 Uiso 1 1 calc R . .
H19C H 0.2521 0.1607 0.2240 0.148 Uiso 1 1 calc R . .
C20 C 0.3469(7) 0.0796(4) 0.3026(5) 0.109(4) Uani 1 1 d . . .
H20A H 0.3333 0.0647 0.2575 0.163 Uiso 1 1 calc R . .
H20B H 0.3053 0.0630 0.3350 0.163 Uiso 1 1 calc R . .
H20C H 0.4067 0.0680 0.3151 0.163 Uiso 1 1 calc R . .
C21 C 0.3594(5) 0.5030(3) 0.3487(4) 0.055(2) Uani 1 1 d . . .
C22 C 0.3532(6) 0.4405(3) 0.3812(4) 0.056(2) Uani 1 1 d . . .
C23 C 0.3261(5) 0.4532(3) 0.4536(4) 0.059(2) Uani 1 1 d . . .
H23A H 0.3548 0.4253 0.4849 0.071 Uiso 1 1 calc R . .
H23B H 0.2617 0.4497 0.4586 0.071 Uiso 1 1 calc R . .
C24 C 0.3566(6) 0.5176(3) 0.4686(4) 0.053(2) Uani 1 1 d . . .
C25 C 0.3012(5) 0.5521(3) 0.5197(3) 0.054(2) Uani 1 1 d . . .
H25A H 0.2388 0.5519 0.5056 0.065 Uiso 1 1 calc R . .
H25B H 0.3214 0.5934 0.5215 0.065 Uiso 1 1 calc R . .
C26 C 0.3664(5) 0.6070(3) 0.3924(4) 0.0474(19) Uani 1 1 d . . .
C27 C 0.3282(5) 0.7024(4) 0.3357(4) 0.057(2) Uani 1 1 d . . .
C28 C 0.2270(6) 0.6628(3) 0.2564(4) 0.073(2) Uani 1 1 d . . .
H28A H 0.2641 0.6535 0.2171 0.088 Uiso 1 1 calc R . .
H28B H 0.1653 0.6667 0.2413 0.088 Uiso 1 1 calc R . .
C29 C 0.2357(5) 0.6140(3) 0.3117(4) 0.0501(19) Uani 1 1 d . . .
H29 H 0.251(4) 0.575(3) 0.290(3) 0.060 Uiso 1 1 calc . . .
C30 C 0.1526(5) 0.6076(4) 0.3554(4) 0.068(2) Uani 1 1 d . . .
H30A H 0.1647 0.5786 0.3913 0.081 Uiso 1 1 calc R . .
H30B H 0.1407 0.6457 0.3774 0.081 Uiso 1 1 calc R . .
C31 C 0.0702(5) 0.5884(4) 0.3171(4) 0.056(2) Uani 1 1 d . . .
C32 C -0.0085(6) 0.6167(4) 0.3299(4) 0.073(3) Uani 1 1 d . . .
H32 H -0.0096 0.6477 0.3618 0.088 Uiso 1 1 calc R . .
C33 C -0.0862(8) 0.6008(6) 0.2974(7) 0.115(4) Uani 1 1 d . . .
H33 H -0.1399 0.6195 0.3085 0.139 Uiso 1 1 calc R . .
C34 C -0.0842(8) 0.5581(6) 0.2495(6) 0.100(4) Uani 1 1 d . . .
H34 H -0.1370 0.5475 0.2271 0.120 Uiso 1 1 calc R . .
C35 C -0.0075(8) 0.5299(5) 0.2328(5) 0.090(3) Uani 1 1 d . . .
H35 H -0.0073 0.5007 0.1987 0.108 Uiso 1 1 calc R . .
C36 C 0.0708(6) 0.5448(4) 0.2668(5) 0.083(3) Uani 1 1 d . . .
H36 H 0.1240 0.5254 0.2558 0.100 Uiso 1 1 calc R . .
C37 C 0.4427(6) 0.4098(4) 0.3755(5) 0.096(3) Uani 1 1 d . . .
H37A H 0.4542 0.4002 0.3283 0.145 Uiso 1 1 calc R . .
H37B H 0.4422 0.3736 0.4022 0.145 Uiso 1 1 calc R . .
H37C H 0.4888 0.4359 0.3924 0.145 Uiso 1 1 calc R . .
C38 C 0.2833(6) 0.4041(4) 0.3411(5) 0.093(3) Uani 1 1 d . . .
H38A H 0.2295 0.4273 0.3361 0.140 Uiso 1 1 calc R . .
H38B H 0.2702 0.3678 0.3654 0.140 Uiso 1 1 calc R . .
H38C H 0.3064 0.3945 0.2965 0.140 Uiso 1 1 calc R . .
C39 C 0.4158(5) 0.7120(4) 0.3000(4) 0.086(3) Uani 1 1 d . . .
H39A H 0.4201 0.6852 0.2616 0.129 Uiso 1 1 calc R . .
H39B H 0.4641 0.7042 0.3314 0.129 Uiso 1 1 calc R . .
H39C H 0.4193 0.7526 0.2842 0.129 Uiso 1 1 calc R . .
C40 C 0.3124(6) 0.7421(4) 0.3973(5) 0.096(3) Uani 1 1 d . . .
H40A H 0.3162 0.7833 0.3838 0.144 Uiso 1 1 calc R . .
H40B H 0.3570 0.7339 0.4317 0.144 Uiso 1 1 calc R . .
H40C H 0.2540 0.7342 0.4157 0.144 Uiso 1 1 calc R . .
C41 C 0.3141(5) 0.9900(3) 0.9965(4) 0.052(2) Uani 1 1 d . . .
C42 C 0.3202(5) 0.9985(3) 1.0734(3) 0.053(2) Uani 1 1 d . . .
C43 C 0.3373(6) 0.9356(3) 1.1013(4) 0.062(2) Uani 1 1 d . . .
H43A H 0.3050 0.9295 1.1438 0.075 Uiso 1 1 calc R . .
H43B H 0.4007 0.9296 1.1099 0.075 Uiso 1 1 calc R . .
C44 C 0.3036(5) 0.8919(3) 1.0457(3) 0.0450(18) Uani 1 1 d D . .
C45 C 0.3540(5) 0.8344(3) 1.0413(4) 0.062(2) Uani 1 1 d . . .
H45A H 0.4175 0.8426 1.0367 0.074 Uiso 1 1 calc R . .
H45B H 0.3345 0.8121 1.0012 0.074 Uiso 1 1 calc R . .
C46 C 0.2988(5) 0.9028(3) 0.9168(3) 0.0440(18) Uani 1 1 d . . .
C47 C 0.3375(5) 0.8944(4) 0.7946(4) 0.060(2) Uani 1 1 d . . .
C48 C 0.4478(6) 0.9648(4) 0.7964(4) 0.085(3) Uani 1 1 d . . .
H48A H 0.4179 1.0021 0.7850 0.102 Uiso 1 1 calc R . .
H48B H 0.5108 0.9690 0.7853 0.102 Uiso 1 1 calc R . .
C49 C 0.4377(5) 0.9523(3) 0.8703(3) 0.0467(18) Uani 1 1 d . . .
H49 H 0.428(4) 0.990(3) 0.896(3) 0.056 Uiso 1 1 calc . . .
C50 C 0.5140(5) 0.9179(4) 0.9018(4) 0.073(2) Uani 1 1 d . . .
H50A H 0.5198 0.8797 0.8785 0.087 Uiso 1 1 calc R . .
H50B H 0.5004 0.9097 0.9495 0.087 Uiso 1 1 calc R . .
C51 C 0.6028(6) 0.9510(4) 0.8979(4) 0.064(2) Uani 1 1 d . . .
C52 C 0.6749(6) 0.9274(4) 0.8679(5) 0.074(3) Uani 1 1 d . . .
H52 H 0.6718 0.8893 0.8486 0.089 Uiso 1 1 calc R . .
C53 C 0.7543(7) 0.9594(5) 0.8654(5) 0.098(3) Uani 1 1 d . . .
H53 H 0.8044 0.9416 0.8459 0.117 Uiso 1 1 calc R . .
C54 C 0.7613(6) 1.0156(5) 0.8904(5) 0.090(3) Uani 1 1 d . . .
H54 H 0.8145 1.0370 0.8871 0.109 Uiso 1 1 calc R . .
C55 C 0.6882(8) 1.0393(5) 0.9204(5) 0.096(3) Uani 1 1 d . . .
H55 H 0.6917 1.0779 0.9382 0.115 Uiso 1 1 calc R . .
C56 C 0.6089(7) 1.0087(5) 0.9255(5) 0.092(3) Uani 1 1 d . . .
H56 H 0.5598 1.0260 0.9471 0.111 Uiso 1 1 calc R . .
C57 C 0.3957(6) 1.0411(4) 1.0909(4) 0.083(3) Uani 1 1 d . . .
H57A H 0.4488 1.0294 1.0668 0.125 Uiso 1 1 calc R . .
H57B H 0.4070 1.0400 1.1394 0.125 Uiso 1 1 calc R . .
H57C H 0.3792 1.0811 1.0777 0.125 Uiso 1 1 calc R . .
C58 C 0.2312(5) 1.0228(4) 1.0981(4) 0.082(3) Uani 1 1 d . . .
H58A H 0.2204 1.0612 1.0776 0.124 Uiso 1 1 calc R . .
H58B H 0.2327 1.0269 1.1471 0.124 Uiso 1 1 calc R . .
H58C H 0.1842 0.9957 1.0853 0.124 Uiso 1 1 calc R . .
C59 C 0.2497(5) 0.9209(4) 0.7670(4) 0.085(3) Uani 1 1 d . . .
H59A H 0.2525 0.9638 0.7689 0.127 Uiso 1 1 calc R . .
H59B H 0.2006 0.9070 0.7944 0.127 Uiso 1 1 calc R . .
H59C H 0.2410 0.9084 0.7203 0.127 Uiso 1 1 calc R . .
C60 C 0.3441(6) 0.8277(4) 0.7880(5) 0.098(3) Uani 1 1 d . . .
H60A H 0.3289 0.8161 0.7420 0.147 Uiso 1 1 calc R . .
H60B H 0.3034 0.8091 0.8195 0.147 Uiso 1 1 calc R . .
H60C H 0.4042 0.8152 0.7983 0.147 Uiso 1 1 calc R . .
C61 C -0.0197(5) 0.7468(4) 0.8417(4) 0.055(2) Uani 1 1 d . . .
C62 C -0.0149(6) 0.8006(3) 0.7936(4) 0.055(2) Uani 1 1 d . . .
C63 C 0.0063(5) 0.8526(3) 0.8430(4) 0.057(2) Uani 1 1 d . . .
H63A H -0.0248 0.8887 0.8290 0.068 Uiso 1 1 calc R . .
H63B H 0.0701 0.8606 0.8441 0.068 Uiso 1 1 calc R . .
C64 C -0.0269(5) 0.8313(3) 0.9143(4) 0.050(2) Uani 1 1 d . . .
H64 H -0.091(4) 0.841(3) 0.920(3) 0.059 Uiso 1 1 calc . . .
C65 C 0.0254(5) 0.8554(3) 0.9724(4) 0.059(2) Uani 1 1 d . . .
H65A H 0.0886 0.8474 0.9655 0.071 Uiso 1 1 calc R . .
H65B H 0.0069 0.8361 1.0146 0.071 Uiso 1 1 calc R . .
C66 C -0.0347(5) 0.7303(3) 0.9681(4) 0.0464(18) Uani 1 1 d . . .
C67 C 0.0050(5) 0.6433(3) 1.0389(4) 0.053(2) Uani 1 1 d . . .
C68 C 0.1096(6) 0.6034(3) 0.9664(4) 0.077(3) Uani 1 1 d . . .
H68A H 0.0746 0.5770 0.9373 0.093 Uiso 1 1 calc R . .
H68B H 0.1716 0.5904 0.9656 0.093 Uiso 1 1 calc R . .
C69 C 0.1017(5) 0.6678(3) 0.9422(4) 0.0445(18) Uani 1 1 d . . .
H69 H 0.090(4) 0.668(3) 0.893(3) 0.053 Uiso 1 1 calc . . .
C70 C 0.1824(4) 0.7063(3) 0.9580(4) 0.064(2) Uani 1 1 d . . .
H70A H 0.1926 0.7059 1.0072 0.076 Uiso 1 1 calc R . .
H70B H 0.1690 0.7472 0.9448 0.076 Uiso 1 1 calc R . .
C71 C 0.2678(6) 0.6872(3) 0.9227(4) 0.056(2) Uani 1 1 d . . .
C72 C 0.2694(6) 0.6778(4) 0.8513(5) 0.084(3) Uani 1 1 d . . .
H72 H 0.2181 0.6830 0.8248 0.101 Uiso 1 1 calc R . .
C73 C 0.3492(9) 0.6605(5) 0.8218(6) 0.097(4) Uani 1 1 d . . .
H73 H 0.3517 0.6550 0.7746 0.116 Uiso 1 1 calc R . .
C74 C 0.4245(7) 0.6514(4) 0.8600(6) 0.087(3) Uani 1 1 d . . .
H74 H 0.4776 0.6390 0.8396 0.104 Uiso 1 1 calc R . .
C75 C 0.4201(7) 0.6605(5) 0.9268(6) 0.093(3) Uani 1 1 d . . .
H75 H 0.4713 0.6546 0.9532 0.111 Uiso 1 1 calc R . .
C76 C 0.3441(6) 0.6781(4) 0.9583(5) 0.070(2) Uani 1 1 d . . .
H76 H 0.3444 0.6840 1.0055 0.084 Uiso 1 1 calc R . .
C77 C -0.1053(5) 0.8081(4) 0.7591(4) 0.084(3) Uani 1 1 d . . .
H77A H -0.1144 0.7763 0.7267 0.125 Uiso 1 1 calc R . .
H77B H -0.1072 0.8459 0.7356 0.125 Uiso 1 1 calc R . .
H77C H -0.1516 0.8070 0.7931 0.125 Uiso 1 1 calc R . .
C78 C 0.0590(6) 0.7914(4) 0.7414(4) 0.087(3) Uani 1 1 d . . .
H78A H 0.1159 0.7910 0.7643 0.131 Uiso 1 1 calc R . .
H78B H 0.0577 0.8235 0.7085 0.131 Uiso 1 1 calc R . .
H78C H 0.0500 0.7539 0.7182 0.131 Uiso 1 1 calc R . .
C79 C 0.0155(7) 0.6732(4) 1.1068(4) 0.102(3) Uani 1 1 d . . .
H79A H 0.0110 0.6438 1.1427 0.153 Uiso 1 1 calc R . .
H79B H -0.0307 0.7027 1.1124 0.153 Uiso 1 1 calc R . .
H79C H 0.0730 0.6923 1.1092 0.153 Uiso 1 1 calc R . .
C80 C -0.0815(5) 0.6101(3) 1.0312(5) 0.090(3) Uani 1 1 d . . .
H80A H -0.0883 0.5971 0.9846 0.134 Uiso 1 1 calc R . .
H80B H -0.1303 0.6360 1.0432 0.134 Uiso 1 1 calc R . .
H80C H -0.0813 0.5759 1.0611 0.134 Uiso 1 1 calc R . .
C81 C -0.0228(5) 1.0066(3) 0.3382(4) 0.0488(19) Uani 1 1 d . . .
C82 C -0.0186(5) 1.0598(3) 0.2895(4) 0.052(2) Uani 1 1 d . . .
C83 C 0.0051(5) 1.1116(3) 0.3370(4) 0.061(2) Uani 1 1 d . . .
H83A H -0.0249 1.1480 0.3223 0.074 Uiso 1 1 calc R . .
H83B H 0.0692 1.1186 0.3372 0.074 Uiso 1 1 calc R . .
C84 C -0.0270(5) 1.0927(3) 0.4081(4) 0.053(2) Uani 1 1 d . . .
H84 H -0.091(4) 1.102(3) 0.414(3) 0.063 Uiso 1 1 calc . . .
C85 C 0.0270(5) 1.1174(3) 0.4668(4) 0.065(2) Uani 1 1 d . . .
H85A H 0.0902 1.1103 0.4589 0.078 Uiso 1 1 calc R . .
H85B H 0.0103 1.0975 0.5091 0.078 Uiso 1 1 calc R . .
C86 C -0.0346(5) 0.9923(3) 0.4643(4) 0.0449(18) Uani 1 1 d . . .
C87 C 0.0054(6) 0.9050(4) 0.5348(4) 0.065(2) Uani 1 1 d . . .
C88 C 0.1053(6) 0.8618(3) 0.4606(4) 0.075(3) Uani 1 1 d . . .
H88A H 0.0671 0.8352 0.4341 0.090 Uiso 1 1 calc R . .
H88B H 0.1666 0.8478 0.4574 0.090 Uiso 1 1 calc R . .
C89 C 0.0973(5) 0.9263(3) 0.4345(4) 0.0480(19) Uani 1 1 d . . .
H89 H 0.083(4) 0.927(3) 0.385(3) 0.058 Uiso 1 1 calc . . .
C90 C 0.1801(5) 0.9637(3) 0.4489(4) 0.065(2) Uani 1 1 d . . .
H90A H 0.1682 1.0047 0.4351 0.078 Uiso 1 1 calc R . .
H90B H 0.1912 0.9638 0.4980 0.078 Uiso 1 1 calc R . .
C91 C 0.2630(5) 0.9425(3) 0.4132(4) 0.054(2) Uani 1 1 d . . .
C92 C 0.2615(6) 0.9258(4) 0.3434(5) 0.080(3) Uani 1 1 d . . .
H92 H 0.2082 0.9281 0.3187 0.097 Uiso 1 1 calc R . .
C93 C 0.3364(8) 0.9067(4) 0.3121(5) 0.091(3) Uani 1 1 d . . .
H93 H 0.3342 0.8957 0.2661 0.109 Uiso 1 1 calc R . .
C94 C 0.4172(7) 0.9031(4) 0.3477(7) 0.094(4) Uani 1 1 d . . .
H94 H 0.4693 0.8897 0.3266 0.113 Uiso 1 1 calc R . .
C95 C 0.4163(8) 0.9198(5) 0.4138(7) 0.102(3) Uani 1 1 d . . .
H95 H 0.4699 0.9182 0.4381 0.122 Uiso 1 1 calc R . .
C96 C 0.3414(6) 0.9390(4) 0.4478(5) 0.070(3) Uani 1 1 d . . .
H96 H 0.3445 0.9494 0.4939 0.084 Uiso 1 1 calc R . .
C97 C 0.0577(6) 1.0482(4) 0.2385(5) 0.093(3) Uani 1 1 d . . .
H97A H 0.1133 1.0444 0.2631 0.139 Uiso 1 1 calc R . .
H97B H 0.0617 1.0811 0.2069 0.139 Uiso 1 1 calc R . .
H97C H 0.0459 1.0119 0.2137 0.139 Uiso 1 1 calc R . .
C98 C -0.1037(6) 1.0673(4) 0.2528(4) 0.088(3) Uani 1 1 d . . .
H98A H -0.1146 1.0329 0.2245 0.132 Uiso 1 1 calc R . .
H98B H -0.1007 1.1025 0.2245 0.132 Uiso 1 1 calc R . .
H98C H -0.1514 1.0716 0.2853 0.132 Uiso 1 1 calc R . .
C99 C 0.0170(7) 0.9361(5) 0.6023(5) 0.108(4) Uani 1 1 d . . .
H99A H 0.0082 0.9080 0.6389 0.162 Uiso 1 1 calc R . .
H99B H -0.0261 0.9679 0.6061 0.162 Uiso 1 1 calc R . .
H99C H 0.0763 0.9525 0.6053 0.162 Uiso 1 1 calc R . .
C100 C -0.0822(6) 0.8716(4) 0.5265(6) 0.109(4) Uani 1 1 d . . .
H10C H -0.0850 0.8541 0.4815 0.164 Uiso 1 1 calc R . .
H10D H -0.1313 0.8990 0.5321 0.164 Uiso 1 1 calc R . .
H10E H -0.0860 0.8406 0.5605 0.164 Uiso 1 1 calc R . .
C101 C 0.3559(5) 0.2429(4) 0.8356(4) 0.0523(19) Uani 1 1 d . . .
C102 C 0.3536(6) 0.1805(4) 0.8655(4) 0.058(2) Uani 1 1 d . . .
C103 C 0.3278(6) 0.1918(3) 0.9416(3) 0.066(2) Uani 1 1 d . . .
H10F H 0.2634 0.1901 0.9474 0.079 Uiso 1 1 calc R . .
H10G H 0.3555 0.1622 0.9714 0.079 Uiso 1 1 calc R . .
C104 C 0.3636(5) 0.2549(3) 0.9575(3) 0.0505(19) Uani 1 1 d D . .
C105 C 0.3099(5) 0.2874(3) 1.0120(3) 0.056(2) Uani 1 1 d . . .
H10H H 0.2468 0.2867 1.0000 0.068 Uiso 1 1 calc R . .
H10I H 0.3289 0.3289 1.0147 0.068 Uiso 1 1 calc R . .
C106 C 0.3708(6) 0.3461(3) 0.8830(4) 0.054(2) Uani 1 1 d . . .
C107 C 0.3318(5) 0.4437(4) 0.8318(4) 0.058(2) Uani 1 1 d . . .
C108 C 0.2208(6) 0.4075(4) 0.7571(4) 0.083(3) Uani 1 1 d . . .
H10J H 0.2518 0.3977 0.7149 0.100 Uiso 1 1 calc R . .
H10K H 0.1580 0.4141 0.7468 0.100 Uiso 1 1 calc R . .
C109 C 0.2320(5) 0.3573(3) 0.8098(3) 0.0485(19) Uani 1 1 d . . .
H109 H 0.243(4) 0.319(3) 0.786(3) 0.058 Uiso 1 1 calc . . .
C110 C 0.1545(5) 0.3508(4) 0.8573(4) 0.070(2) Uani 1 1 d . . .
H11A H 0.1480 0.3876 0.8834 0.084 Uiso 1 1 calc R . .
H11B H 0.1673 0.3188 0.8896 0.084 Uiso 1 1 calc R . .
C111 C 0.0654(6) 0.3372(4) 0.8206(4) 0.066(2) Uani 1 1 d . . .
C112 C 0.0607(6) 0.2909(4) 0.7745(5) 0.084(3) Uani 1 1 d . . .
H112 H 0.1111 0.2679 0.7652 0.101 Uiso 1 1 calc R . .
C113 C -0.0207(7) 0.2787(5) 0.7416(5) 0.094(3) Uani 1 1 d . . .
H113 H -0.0249 0.2464 0.7118 0.113 Uiso 1 1 calc R . .
C114 C -0.0939(7) 0.3137(5) 0.7528(5) 0.090(3) Uani 1 1 d . . .
H114 H -0.1475 0.3065 0.7299 0.107 Uiso 1 1 calc R . .
C115 C -0.0863(7) 0.3598(5) 0.7988(6) 0.098(3) Uani 1 1 d . . .
H115 H -0.1364 0.3831 0.8083 0.118 Uiso 1 1 calc R . .
C116 C -0.0099(6) 0.3721(4) 0.8301(5) 0.075(3) Uani 1 1 d . . .
H116 H -0.0066 0.4050 0.8591 0.089 Uiso 1 1 calc R . .
C117 C 0.4448(6) 0.1516(4) 0.8577(5) 0.088(3) Uani 1 1 d . . .
H11C H 0.4578 0.1465 0.8099 0.131 Uiso 1 1 calc R . .
H11D H 0.4448 0.1133 0.8800 0.131 Uiso 1 1 calc R . .
H11E H 0.4895 0.1768 0.8783 0.131 Uiso 1 1 calc R . .
C118 C 0.2824(6) 0.1426(4) 0.8284(4) 0.088(3) Uani 1 1 d . . .
H11F H 0.2321 0.1674 0.8167 0.133 Uiso 1 1 calc R . .
H11G H 0.2632 0.1107 0.8579 0.133 Uiso 1 1 calc R . .
H11H H 0.3076 0.1260 0.7873 0.133 Uiso 1 1 calc R . .
C119 C 0.4182(5) 0.4527(4) 0.7920(4) 0.087(3) Uani 1 1 d . . .
H11I H 0.4155 0.4304 0.7499 0.130 Uiso 1 1 calc R . .
H11J H 0.4679 0.4388 0.8190 0.130 Uiso 1 1 calc R . .
H11K H 0.4259 0.4944 0.7819 0.130 Uiso 1 1 calc R . .
C120 C 0.3242(7) 0.4813(4) 0.8936(5) 0.098(3) Uani 1 1 d . . .
H12A H 0.3355 0.5223 0.8818 0.147 Uiso 1 1 calc R . .
H12B H 0.3672 0.4683 0.9272 0.147 Uiso 1 1 calc R . .
H12C H 0.2649 0.4777 0.9121 0.147 Uiso 1 1 calc R . .
H104 H 0.4276(16) 0.253(3) 0.966(3) 0.08(3) Uiso 1 1 d D . .
H44 H 0.2406(15) 0.886(3) 1.047(3) 0.05(2) Uiso 1 1 d D . .
H24 H 0.414(4) 0.518(3) 0.482(3) 0.036(19) Uiso 1 1 d . . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 C5 2.142(6) . ?
I2 C25 2.157(6) . ?
I3 C45 2.147(6) . ?
I4 C65 2.173(6) . ?
I5 C85 2.146(6) . ?
I6 C105 2.141(6) . ?
O1 C1 1.219(8) . ?
O2 C6 1.235(8) . ?
O3 C8 1.403(9) . ?
O3 C7 1.433(8) . ?
O4 C21 1.205(8) . ?
O5 C26 1.238(8) . ?
O6 C28 1.403(9) . ?
O6 C27 1.438(8) . ?
O7 C41 1.201(8) . ?
O8 C46 1.234(8) . ?
O9 C48 1.344(9) . ?
O9 C47 1.420(8) . ?
O10 C61 1.228(9) . ?
O11 C66 1.205(7) . ?
O12 C68 1.370(9) . ?
O12 C67 1.412(8) . ?
O13 C81 1.220(8) . ?
O14 C86 1.207(7) . ?
O15 C88 1.395(9) . ?
O15 C87 1.425(9) . ?
O16 C101 1.197(8) . ?
O17 C106 1.227(8) . ?
O18 C108 1.396(9) . ?
O18 C107 1.420(9) . ?
N1 C1 1.393(9) . ?
N1 C6 1.425(9) . ?
N1 C4 1.492(8) . ?
N2 C6 1.319(8) . ?
N2 C9 1.463(9) . ?
N2 C7 1.515(9) . ?
N3 C21 1.393(9) . ?
N3 C26 1.424(9) . ?
N3 C24 1.459(8) . ?
N4 C26 1.327(8) . ?
N4 C29 1.476(9) . ?
N4 C27 1.491(9) . ?
N5 C41 1.396(9) . ?
N5 C46 1.444(8) . ?
N5 C44 1.487(8) . ?
N6 C46 1.302(8) . ?
N6 C49 1.489(9) . ?
N6 C47 1.520(9) . ?
N7 C61 1.378(9) . ?
N7 C66 1.441(8) . ?
N7 C64 1.475(8) . ?
N8 C66 1.329(8) . ?
N8 C69 1.461(8) . ?
N8 C67 1.503(9) . ?
N9 C81 1.374(9) . ?
N9 C86 1.424(8) . ?
N9 C84 1.490(8) . ?
N10 C86 1.344(8) . ?
N10 C89 1.469(8) . ?
N10 C87 1.484(9) . ?
N11 C101 1.398(9) . ?
N11 C106 1.438(9) . ?
N11 C104 1.474(8) . ?
N12 C106 1.335(9) . ?
N12 C109 1.480(9) . ?
N12 C107 1.502(9) . ?
C1 C2 1.492(10) . ?
C2 C18 1.507(11) . ?
C2 C17 1.532(11) . ?
C2 C3 1.550(11) . ?
C3 C4 1.527(10) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C5 1.500(9) . ?
C4 H4 0.93(6) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C7 C20 1.494(12) . ?
C7 C19 1.511(11) . ?
C8 C9 1.524(9) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.524(9) . ?
C9 H9 1.01(6) . ?
C10 C11 1.499(10) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.349(11) . ?
C11 C16 1.355(10) . ?
C12 C13 1.405(12) . ?
C12 H12 0.9300 . ?
C13 C14 1.350(12) . ?
C13 H13 0.9300 . ?
C14 C15 1.334(13) . ?
C14 H14 0.9300 . ?
C15 C16 1.401(12) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.536(10) . ?
C22 C23 1.496(9) . ?
C22 C37 1.506(10) . ?
C22 C38 1.535(11) . ?
C23 C24 1.535(10) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 C25 1.510(10) . ?
C24 H24 0.89(5) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C27 C39 1.498(10) . ?
C27 C40 1.512(11) . ?
C28 C29 1.538(9) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C30 1.513(9) . ?
C29 H29 0.97(6) . ?
C30 C31 1.500(10) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C32 1.357(11) . ?
C31 C36 1.382(11) . ?
C32 C33 1.367(14) . ?
C32 H32 0.9300 . ?
C33 C34 1.335(15) . ?
C33 H33 0.9300 . ?
C34 C35 1.347(14) . ?
C34 H34 0.9300 . ?
C35 C36 1.383(12) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 C42 1.513(10) . ?
C42 C57 1.513(10) . ?
C42 C58 1.515(10) . ?
C42 C43 1.527(10) . ?
C43 C44 1.542(10) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C44 C45 1.490(10) . ?
C44 H44 0.95(2) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C47 C60 1.498(11) . ?
C47 C59 1.533(10) . ?
C48 C49 1.475(9) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C49 C50 1.504(10) . ?
C49 H49 1.06(6) . ?
C50 C51 1.520(10) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C51 C52 1.337(11) . ?
C51 C56 1.397(12) . ?
C52 C53 1.385(12) . ?
C52 H52 0.9300 . ?
C53 C54 1.349(13) . ?
C53 H53 0.9300 . ?
C54 C55 1.348(12) . ?
C54 H54 0.9300 . ?
C55 C56 1.373(12) . ?
C55 H55 0.9300 . ?
C56 H56 0.9300 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C61 C62 1.526(10) . ?
C62 C77 1.515(10) . ?
C62 C78 1.517(10) . ?
C62 C63 1.540(10) . ?
C63 C64 1.551(10) . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C64 C65 1.474(10) . ?
C64 H64 1.08(6) . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C67 C79 1.491(11) . ?
C67 C80 1.495(10) . ?
C68 C69 1.516(9) . ?
C68 H68A 0.9700 . ?
C68 H68B 0.9700 . ?
C69 C70 1.512(9) . ?
C69 H69 0.94(6) . ?
C70 C71 1.512(9) . ?
C70 H70A 0.9700 . ?
C70 H70B 0.9700 . ?
C71 C76 1.347(11) . ?
C71 C72 1.407(12) . ?
C72 C73 1.379(12) . ?
C72 H72 0.9300 . ?
C73 C74 1.362(13) . ?
C73 H73 0.9300 . ?
C74 C75 1.319(13) . ?
C74 H74 0.9300 . ?
C75 C76 1.350(11) . ?
C75 H75 0.9300 . ?
C76 H76 0.9300 . ?
C77 H77A 0.9600 . ?
C77 H77B 0.9600 . ?
C77 H77C 0.9600 . ?
C78 H78A 0.9600 . ?
C78 H78B 0.9600 . ?
C78 H78C 0.9600 . ?
C79 H79A 0.9600 . ?
C79 H79B 0.9600 . ?
C79 H79C 0.9600 . ?
C80 H80A 0.9600 . ?
C80 H80B 0.9600 . ?
C80 H80C 0.9600 . ?
C81 C82 1.521(10) . ?
C82 C98 1.466(10) . ?
C82 C83 1.522(10) . ?
C82 C97 1.537(10) . ?
C83 C84 1.529(10) . ?
C83 H83A 0.9700 . ?
C83 H83B 0.9700 . ?
C84 C85 1.502(10) . ?
C84 H84 1.12(6) . ?
C85 H85A 0.9700 . ?
C85 H85B 0.9700 . ?
C87 C99 1.497(12) . ?
C87 C100 1.514(11) . ?
C88 C89 1.532(9) . ?
C88 H88A 0.9700 . ?
C88 H88B 0.9700 . ?
C89 C90 1.517(10) . ?
C89 H89 1.07(6) . ?
C90 C91 1.500(9) . ?
C90 H90A 0.9700 . ?
C90 H90B 0.9700 . ?
C91 C96 1.351(10) . ?
C91 C92 1.411(11) . ?
C92 C93 1.346(11) . ?
C92 H92 0.9300 . ?
C93 C94 1.391(14) . ?
C93 H93 0.9300 . ?
C94 C95 1.342(14) . ?
C94 H94 0.9300 . ?
C95 C96 1.371(13) . ?
C95 H95 0.9300 . ?
C96 H96 0.9300 . ?
C97 H97A 0.9600 . ?
C97 H97B 0.9600 . ?
C97 H97C 0.9600 . ?
C98 H98A 0.9600 . ?
C98 H98B 0.9600 . ?
C98 H98C 0.9600 . ?
C99 H99A 0.9600 . ?
C99 H99B 0.9600 . ?
C99 H99C 0.9600 . ?
C100 H10C 0.9600 . ?
C100 H10D 0.9600 . ?
C100 H10E 0.9600 . ?
C101 C102 1.511(10) . ?
C102 C117 1.515(11) . ?
C102 C118 1.538(11) . ?
C102 C103 1.553(10) . ?
C103 C104 1.539(10) . ?
C103 H10F 0.9700 . ?
C103 H10G 0.9700 . ?
C104 C105 1.517(9) . ?
C104 H104 0.97(2) . ?
C105 H10H 0.9700 . ?
C105 H10I 0.9700 . ?
C107 C120 1.473(11) . ?
C107 C119 1.522(10) . ?
C108 C109 1.528(9) . ?
C108 H10J 0.9700 . ?
C108 H10K 0.9700 . ?
C109 C110 1.491(9) . ?
C109 H109 0.98(6) . ?
C110 C111 1.540(10) . ?
C110 H11A 0.9700 . ?
C110 H11B 0.9700 . ?
C111 C112 1.370(12) . ?
C111 C116 1.380(11) . ?
C112 C113 1.399(12) . ?
C112 H112 0.9300 . ?
C113 C114 1.361(13) . ?
C113 H113 0.9300 . ?
C114 C115 1.368(13) . ?
C114 H114 0.9300 . ?
C115 C116 1.321(12) . ?
C115 H115 0.9300 . ?
C116 H116 0.9300 . ?
C117 H11C 0.9600 . ?
C117 H11D 0.9600 . ?
C117 H11E 0.9600 . ?
C118 H11F 0.9600 . ?
C118 H11G 0.9600 . ?
C118 H11H 0.9600 . ?
C119 H11I 0.9600 . ?
C119 H11J 0.9600 . ?
C119 H11K 0.9600 . ?
C120 H12A 0.9600 . ?
C120 H12B 0.9600 . ?
C120 H12C 0.9600 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 9549731
