#------------------------------------------------------------------------------
#$Date: 2022-03-11 01:19:14 +0200 (Fri, 11 Mar 2022) $
#$Revision: 273621 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/65/1566590.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_1566590
loop_
_publ_author_name
'Dai, Yating'
'Liang, Shuangshuang'
'Zeng, Guangkuo'
'Huang, Hongchun'
'Zhao, Xiaowei'
'Cao, Shanshan'
'Jiang, Zhiyong'
_publ_section_title
;
 Asymmetric [3 + 2] photocycloadditions of cyclopropylamines with
 electron-rich and electron-neutral olefins
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC07044D
_journal_year                    2022
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C30 H29 Cl N2 O3'
_chemical_formula_sum            'C30 H29 Cl N2 O3'
_chemical_formula_weight         501.00
_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'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2021-04-01
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-04-27 deposited with the CCDC.	2022-03-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.3663(3)
_cell_length_b                   16.7129(3)
_cell_length_c                   25.3786(5)
_cell_measurement_reflns_used    4414
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      64.4760
_cell_measurement_theta_min      3.9670
_cell_volume                     5245.17(19)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2312
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -68.00 -32.00   0.50   10.00    --  -33.50 178.00  30.00   72
  2  ω    -15.00  16.00   0.50   10.00    --  -33.50  37.00-180.00   62
  3  ω   -108.00 -79.00   0.50   10.00    --  -33.50 178.00  30.00   58
  4  ω    -98.00 -19.00   0.50   10.00    --  -33.50 -57.00 -90.00  158
  5  ω     18.00 104.00   0.50   10.00    --   36.47  57.00-150.00  172
  6  ω     83.00 109.00   0.50   10.00    --   36.47  19.00  90.00   52
  7  ω      9.00  48.00   0.50   10.00    --   36.47  19.00  90.00   78
  8  ω     -3.00  65.00   0.50   10.00    --   36.47 -77.00 150.00  136
  9  ω     43.00  76.00   0.50   10.00    --   36.47 -99.00-120.00   66
 10  ω     15.00  43.00   0.50   10.00    --   36.47 -99.00  60.00   56
 11  ω     70.00 112.00   0.50   25.00    --  108.00-111.00-150.00   84
 12  ω     39.00  94.00   0.50   25.00    --  108.00 -94.00 120.00  110
 13  ω     37.00 130.00   0.50   25.00    --  108.00 -30.00-120.00  186
 14  ω    122.00 159.00   0.50   25.00    --  108.00  61.00   0.00   74
 15  ω    102.00 152.00   0.50   25.00    --  108.00 111.00 -90.00  100
 16  ω     42.00 131.00   0.50   25.00    --  108.00 -30.00 150.00  178
 17  ω     43.00 135.00   0.50   25.00    --  108.00 -77.00 -30.00  184
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0919447000
_diffrn_orient_matrix_UB_12      0.0017992000
_diffrn_orient_matrix_UB_13      0.0409761000
_diffrn_orient_matrix_UB_21      -0.0840883000
_diffrn_orient_matrix_UB_22      -0.0035866000
_diffrn_orient_matrix_UB_23      -0.0447061000
_diffrn_orient_matrix_UB_31      0.0015096000
_diffrn_orient_matrix_UB_32      -0.0920754000
_diffrn_orient_matrix_UB_33      0.0025695000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0420
_diffrn_reflns_av_unetI/netI     0.0626
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            19920
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.078
_diffrn_reflns_theta_max         67.078
_diffrn_reflns_theta_min         3.483
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.558
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95227
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.269
_exptl_crystal_description       needle
_exptl_crystal_F_000             2112
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.198
_refine_diff_density_min         -0.187
_refine_diff_density_rms         0.037
_refine_ls_abs_structure_details
;
 Flack x determined using 1818 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.013(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     677
_refine_ls_number_reflns         9353
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0870
_refine_ls_R_factor_gt           0.0576
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0568P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1329
_refine_ls_wR_factor_ref         0.1549
_reflns_Friedel_coverage         0.800
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                6414
_reflns_number_total             9353
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc07044d2.cif
_cod_data_source_block           20210360
_cod_original_cell_volume        5245.20(18)
_cod_database_code               1566590
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         C30H3O5N2Cl
_chemical_oxdiff_usercomment     r
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.912
_shelx_estimated_absorpt_t_min   0.789
_reflns_odcompleteness_completeness 99.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C22-Cl1A
 1.76 with sigma of 0.02
 H2A-N2
 0.86 with sigma of 0.02
 N2'-H2'A
 0.86 with sigma of 0.02
 N1'-H1'A
 0.86 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(Cl1') = Uanis(Cl)
Uanis(Cl1) = Uanis(Cl1A)
4. Others
 Sof(H18')=Sof(Cl)=1-FVAR(1)
 Sof(H22')=Sof(Cl1')=FVAR(1)
 Sof(H18)=Sof(Cl1A)=1-FVAR(2)
 Sof(H22)=Sof(Cl1)=FVAR(2)
5.a Ternary CH refined with riding coordinates:
 C12(H12), C12'(H12')
5.b Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B), C13'(H13C,H13D), C14'(H14C,
 H14D), C15'(H15C,H15D)
5.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C10(H10), C18(H18), C19(H19),
 C20(H20), C21(H21), C22(H22), C25(H25), C26(H26), C28(H28), C1'(H1'), C2'(H2'),
  C3'(H3'), C4'(H4'), C7'(H7'), C9'(H9'), C10'(H10'), C18'(H18'), C19'(H19'),
 C20'(H20'), C21'(H21'), C22'(H22'), C25'(H25'), C26'(H26'), C28'(H28')
5.d Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C29'(H29D,H29E,H29F), C30'(H30D,
 H30E,H30F)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.136
_oxdiff_exptl_absorpt_empirical_full_min 0.870
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4282(6) 0.7083(5) 0.3517(4) 0.103(2) Uani 1 1 d . . . . .
H1 H 0.3911 0.6773 0.3272 0.123 Uiso 1 1 calc R . . . .
C2 C 0.3745(7) 0.7620(6) 0.3812(4) 0.122(3) Uani 1 1 d . . . . .
H2 H 0.3001 0.7673 0.3769 0.147 Uiso 1 1 calc R . . . .
C3 C 0.4268(7) 0.8098(6) 0.4178(4) 0.115(3) Uani 1 1 d . . . . .
H3 H 0.3880 0.8469 0.4375 0.138 Uiso 1 1 calc R . . . .
C4 C 0.5364(6) 0.8019(5) 0.4247(3) 0.096(2) Uani 1 1 d . . . . .
H4 H 0.5716 0.8337 0.4494 0.115 Uiso 1 1 calc R . . . .
C5 C 0.5959(5) 0.7467(4) 0.3953(2) 0.0689(15) Uani 1 1 d . . . . .
C6 C 0.5421(5) 0.6992(4) 0.3579(3) 0.0778(17) Uani 1 1 d . . . . .
C7 C 0.6018(5) 0.6430(4) 0.3283(3) 0.0810(18) Uani 1 1 d . . . . .
H7 H 0.5668 0.6109 0.3036 0.097 Uiso 1 1 calc R . . . .
C8 C 0.7106(5) 0.6354(3) 0.3356(2) 0.0683(15) Uani 1 1 d . . . . .
H8 H 0.7488 0.5982 0.3156 0.082 Uiso 1 1 calc R . . . .
C9 C 0.7666(4) 0.6829(3) 0.3730(2) 0.0548(12) Uani 1 1 d . . . . .
C10 C 0.7097(5) 0.7372(3) 0.4012(2) 0.0638(14) Uani 1 1 d . . . . .
H10 H 0.7462 0.7693 0.4253 0.077 Uiso 1 1 calc R . . . .
C11 C 0.8886(4) 0.6699(3) 0.37985(19) 0.0516(11) Uani 1 1 d . . . . .
C12 C 0.9150(4) 0.5910(3) 0.40978(19) 0.0539(12) Uani 1 1 d . . . . .
H12 H 0.9050 0.5447 0.3866 0.065 Uiso 1 1 calc R . . . .
C13 C 1.0355(5) 0.6006(3) 0.4247(2) 0.0666(14) Uani 1 1 d . . . . .
H13A H 1.0488 0.5794 0.4597 0.080 Uiso 1 1 calc R . . . .
H13B H 1.0811 0.5722 0.3998 0.080 Uiso 1 1 calc R . . . .
C14 C 1.0594(5) 0.6911(4) 0.4230(3) 0.0781(17) Uani 1 1 d . . . . .
H14A H 1.0896 0.7091 0.4562 0.094 Uiso 1 1 calc R . . . .
H14B H 1.1103 0.7034 0.3951 0.094 Uiso 1 1 calc R . . . .
C15 C 0.9502(5) 0.7316(3) 0.4126(2) 0.0628(13) Uani 1 1 d . . . . .
H15A H 0.9128 0.7429 0.4453 0.075 Uiso 1 1 calc R . . . .
H15B H 0.9596 0.7811 0.3931 0.075 Uiso 1 1 calc R . . . .
C16 C 0.9385(4) 0.7190(3) 0.2912(2) 0.0573(12) Uani 1 1 d . . . . .
C17 C 1.0074(5) 0.7036(3) 0.2435(2) 0.0665(15) Uani 1 1 d . . . . .
C18 C 0.9668(7) 0.6797(4) 0.1957(3) 0.0863(19) Uani 1 1 d . . . . .
H18 H 0.8932 0.6690 0.1928 0.104 Uiso 0.087(3) 1 calc R . P A 2
C19 C 1.0319(9) 0.6711(5) 0.1519(3) 0.110(3) Uani 1 1 d . . . . .
H19 H 1.0027 0.6540 0.1201 0.132 Uiso 1 1 calc R . . . .
C20 C 1.1404(10) 0.6883(6) 0.1559(4) 0.121(3) Uani 1 1 d . . . . .
H20 H 1.1841 0.6845 0.1262 0.145 Uiso 1 1 calc R . . . .
C21 C 1.1842(8) 0.7105(5) 0.2023(4) 0.112(3) Uani 1 1 d . . . . .
H21 H 1.2581 0.7199 0.2048 0.135 Uiso 1 1 calc R . . . .
C22 C 1.1188(6) 0.7195(4) 0.2462(3) 0.090(2) Uani 1 1 d D . . . .
H22 H 1.1491 0.7361 0.2779 0.108 Uiso 0.913(3) 1 calc R . P A 1
C23 C 0.8268(4) 0.5112(3) 0.47967(19) 0.0587(13) Uani 1 1 d . . . . .
C24 C 0.7419(5) 0.5076(4) 0.5167(2) 0.0681(15) Uani 1 1 d . . . . .
C25 C 0.7156(6) 0.4367(5) 0.5404(3) 0.089(2) Uani 1 1 d . . . . .
H25 H 0.6589 0.4352 0.5645 0.107 Uiso 1 1 calc R . . . .
C26 C 0.7718(6) 0.3675(5) 0.5292(3) 0.089(2) Uani 1 1 d . . . . .
H26 H 0.7521 0.3193 0.5449 0.107 Uiso 1 1 calc R . . . .
C27 C 0.8579(6) 0.3708(4) 0.4944(2) 0.0783(17) Uani 1 1 d . . . . .
C28 C 0.8854(5) 0.4427(3) 0.4699(2) 0.0660(14) Uani 1 1 d . . . . .
H28 H 0.9437 0.4444 0.4468 0.079 Uiso 1 1 calc R . . . .
C29 C 0.5822(7) 0.5861(6) 0.5131(4) 0.128(3) Uani 1 1 d . . . . .
H29A H 0.5765 0.5785 0.4757 0.192 Uiso 1 1 calc GR . . . .
H29B H 0.5555 0.6382 0.5222 0.192 Uiso 1 1 calc GR . . . .
H29C H 0.5404 0.5460 0.5310 0.192 Uiso 1 1 calc GR . . . .
C30 C 0.8933(8) 0.2300(4) 0.5003(3) 0.119(3) Uani 1 1 d . . . . .
H30A H 0.9378 0.1899 0.4840 0.179 Uiso 1 1 calc GR . . . .
H30B H 0.8188 0.2197 0.4922 0.179 Uiso 1 1 calc GR . . . .
H30C H 0.9035 0.2287 0.5377 0.179 Uiso 1 1 calc GR . . . .
Cl1 Cl 0.83304(19) 0.65433(14) 0.19062(9) 0.1071(7) Uani 0.913(3) 1 d . . P A 1
Cl1A Cl 1.1831(19) 0.7248(15) 0.2965(8) 0.1071(7) Uani 0.087(3) 1 d D . P A 2
N1 N 0.9406(4) 0.6620(2) 0.32809(16) 0.0521(10) Uani 1 1 d . . . . .
H1A H 0.971(3) 0.621(2) 0.3195(16) 0.029(11) Uiso 1 1 d . . . . .
N2 N 0.8471(4) 0.5841(3) 0.45594(18) 0.0646(12) Uani 1 1 d D . . . .
H2A H 0.797(3) 0.618(2) 0.460(2) 0.052(15) Uiso 1 1 d D . . . .
O1 O 0.8873(3) 0.7817(2) 0.29650(15) 0.0730(11) Uani 1 1 d . . . . .
O2 O 0.6902(4) 0.5797(3) 0.52827(19) 0.0906(13) Uani 1 1 d . . . . .
O3 O 0.9228(4) 0.3068(3) 0.4807(2) 0.0987(15) Uani 1 1 d . . . . .
C1' C 0.3186(5) 0.5470(5) 0.4642(2) 0.088(2) Uani 1 1 d . . . . .
H1' H 0.3610 0.5879 0.4505 0.106 Uiso 1 1 calc R . . . .
C2' C 0.2966(7) 0.5449(6) 0.5172(3) 0.107(3) Uani 1 1 d . . . . .
H2' H 0.3237 0.5849 0.5390 0.129 Uiso 1 1 calc R . . . .
C3' C 0.2352(8) 0.4844(8) 0.5385(3) 0.120(3) Uani 1 1 d . . . . .
H3' H 0.2215 0.4840 0.5745 0.144 Uiso 1 1 calc R . . . .
C4' C 0.1940(7) 0.4252(6) 0.5075(3) 0.104(3) Uani 1 1 d . . . . .
H4' H 0.1528 0.3847 0.5225 0.124 Uiso 1 1 calc R . . . .
C5' C 0.2137(5) 0.4251(4) 0.4523(2) 0.0751(17) Uani 1 1 d . . . . .
C6' C 0.2770(5) 0.4869(4) 0.4302(2) 0.0677(15) Uani 1 1 d . . . . .
C7' C 0.2905(4) 0.4891(4) 0.3754(2) 0.0633(14) Uani 1 1 d . . . . .
H7' H 0.3314 0.5302 0.3607 0.076 Uiso 1 1 calc R . . . .
C8' C 0.2461(4) 0.4333(3) 0.3428(2) 0.0567(12) Uani 1 1 d . . . . .
C9' C 0.1862(5) 0.3707(3) 0.3660(2) 0.0692(15) Uani 1 1 d . . . . .
H9' H 0.1567 0.3313 0.3445 0.083 Uiso 1 1 calc R . . . .
C10' C 0.1707(6) 0.3665(4) 0.4181(3) 0.0841(18) Uani 1 1 d . . . . .
H10' H 0.1310 0.3243 0.4321 0.101 Uiso 1 1 calc R . . . .
C11' C 0.2513(4) 0.4388(3) 0.2826(2) 0.0568(12) Uani 1 1 d . . . . .
C12' C 0.3278(5) 0.3769(3) 0.2555(2) 0.0653(14) Uani 1 1 d . . . . .
H12' H 0.2944 0.3238 0.2553 0.078 Uiso 1 1 calc R . . . .
C13' C 0.3371(6) 0.4091(4) 0.1993(2) 0.0855(19) Uani 1 1 d . . . . .
H13C H 0.2843 0.3835 0.1765 0.103 Uiso 1 1 calc R . . . .
H13D H 0.4087 0.3989 0.1853 0.103 Uiso 1 1 calc R . . . .
C14' C 0.3157(7) 0.4996(4) 0.2023(3) 0.095(2) Uani 1 1 d . . . . .
H14C H 0.3779 0.5293 0.1897 0.114 Uiso 1 1 calc R . . . .
H14D H 0.2534 0.5139 0.1811 0.114 Uiso 1 1 calc R . . . .
C15' C 0.2949(5) 0.5176(3) 0.2601(2) 0.0691(15) Uani 1 1 d . . . . .
H15C H 0.2422 0.5601 0.2639 0.083 Uiso 1 1 calc R . . . .
H15D H 0.3612 0.5332 0.2778 0.083 Uiso 1 1 calc R . . . .
C16' C 0.0574(4) 0.4694(3) 0.2717(2) 0.0568(12) Uani 1 1 d . . . . .
C17' C -0.0488(5) 0.4454(3) 0.2473(2) 0.0657(14) Uani 1 1 d . . . . .
C18' C -0.0685(5) 0.4409(4) 0.1938(2) 0.0770(16) Uani 1 1 d . . . . .
H18' H -0.0121 0.4508 0.1705 0.092 Uiso 0.197(3) 1 calc R . P B 2
C19' C -0.1698(7) 0.4222(4) 0.1740(3) 0.097(2) Uani 1 1 d . . . . .
H19' H -0.1809 0.4187 0.1378 0.116 Uiso 1 1 calc R . . . .
C20' C -0.2534(6) 0.4088(5) 0.2084(4) 0.105(2) Uani 1 1 d . . . . .
H20' H -0.3219 0.3967 0.1956 0.127 Uiso 1 1 calc R . . . .
C21' C -0.2364(6) 0.4133(5) 0.2615(4) 0.101(2) Uani 1 1 d . . . . .
H21' H -0.2934 0.4044 0.2846 0.122 Uiso 1 1 calc R . . . .
C22' C -0.1348(6) 0.4312(4) 0.2811(3) 0.0893(19) Uani 1 1 d . . . . .
H22' H -0.1240 0.4336 0.3174 0.107 Uiso 0.803(3) 1 calc R . P B 1
C23' C 0.4646(4) 0.3124(4) 0.3142(2) 0.0670(14) Uani 1 1 d . . . . .
C24' C 0.5372(5) 0.3293(4) 0.3548(2) 0.0768(17) Uani 1 1 d . . . . .
C25' C 0.5733(7) 0.2704(5) 0.3876(3) 0.101(2) Uani 1 1 d . . . . .
H25' H 0.6212 0.2829 0.4146 0.121 Uiso 1 1 calc R . . . .
C26' C 0.5388(7) 0.1915(5) 0.3809(3) 0.101(2) Uani 1 1 d . . . . .
H26' H 0.5650 0.1514 0.4028 0.122 Uiso 1 1 calc R . . . .
C27' C 0.4673(6) 0.1740(4) 0.3425(3) 0.090(2) Uani 1 1 d . . . . .
C28' C 0.4318(5) 0.2336(4) 0.3084(3) 0.0796(18) Uani 1 1 d . . . . .
H28' H 0.3850 0.2202 0.2811 0.096 Uiso 1 1 calc R . . . .
C29' C 0.6163(10) 0.4356(6) 0.4032(3) 0.160(5) Uani 1 1 d . . . . .
H29D H 0.6168 0.4930 0.4038 0.241 Uiso 1 1 calc GR . . . .
H29E H 0.6893 0.4161 0.4041 0.241 Uiso 1 1 calc GR . . . .
H29F H 0.5776 0.4159 0.4333 0.241 Uiso 1 1 calc GR . . . .
C30' C 0.4400(8) 0.0399(5) 0.3723(4) 0.125(3) Uani 1 1 d . . . . .
H30D H 0.4115 -0.0102 0.3602 0.187 Uiso 1 1 calc GR . . . .
H30E H 0.4021 0.0562 0.4035 0.187 Uiso 1 1 calc GR . . . .
H30F H 0.5155 0.0338 0.3802 0.187 Uiso 1 1 calc GR . . . .
Cl Cl -0.1267(8) 0.3994(6) 0.3471(3) 0.0920(7) Uani 0.197(3) 1 d . . P B 2
Cl1' Cl 0.0338(2) 0.45884(14) 0.14703(8) 0.0920(7) Uani 0.803(3) 1 d . . P B 1
N1' N 0.1436(4) 0.4241(2) 0.26061(17) 0.0584(11) Uani 1 1 d D . . . .
H1'A H 0.140(6) 0.377(2) 0.247(2) 0.10(2) Uiso 1 1 d D . . . .
N2' N 0.4333(4) 0.3741(3) 0.2819(2) 0.0774(14) Uani 1 1 d D . . . .
H2'A H 0.456(6) 0.420(3) 0.292(3) 0.12(3) Uiso 1 1 d D . . . .
O1' O 0.0625(3) 0.5277(2) 0.30129(15) 0.0708(10) Uani 1 1 d . . . . .
O2' O 0.5663(4) 0.4094(3) 0.35782(18) 0.0975(15) Uani 1 1 d . . . . .
O3' O 0.4270(5) 0.0979(3) 0.3331(3) 0.128(2) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 H1 120.1 . . ?
C2 C1 C6 119.9(9) . . ?
C6 C1 H1 120.1 . . ?
C1 C2 H2 119.1 . . ?
C1 C2 C3 121.9(8) . . ?
C3 C2 H2 119.1 . . ?
C2 C3 H3 120.3 . . ?
C4 C3 C2 119.5(8) . . ?
C4 C3 H3 120.3 . . ?
C3 C4 H4 119.5 . . ?
C3 C4 C5 120.9(8) . . ?
C5 C4 H4 119.5 . . ?
C4 C5 C6 119.1(6) . . ?
C4 C5 C10 122.5(7) . . ?
C6 C5 C10 118.4(6) . . ?
C5 C6 C1 118.8(7) . . ?
C5 C6 C7 119.3(6) . . ?
C7 C6 C1 122.0(7) . . ?
C6 C7 H7 119.8 . . ?
C8 C7 C6 120.4(6) . . ?
C8 C7 H7 119.8 . . ?
C7 C8 H8 119.3 . . ?
C7 C8 C9 121.4(6) . . ?
C9 C8 H8 119.3 . . ?
C8 C9 C11 118.5(5) . . ?
C10 C9 C8 118.5(5) . . ?
C10 C9 C11 123.1(5) . . ?
C5 C10 H10 118.9 . . ?
C9 C10 C5 122.1(6) . . ?
C9 C10 H10 118.9 . . ?
C9 C11 C12 112.4(4) . . ?
C15 C11 C9 117.2(4) . . ?
C15 C11 C12 101.6(4) . . ?
N1 C11 C9 110.0(4) . . ?
N1 C11 C12 105.5(4) . . ?
N1 C11 C15 109.2(4) . . ?
C11 C12 H12 110.5 . . ?
C13 C12 C11 103.6(4) . . ?
C13 C12 H12 110.5 . . ?
N2 C12 C11 110.0(4) . . ?
N2 C12 H12 110.5 . . ?
N2 C12 C13 111.7(4) . . ?
C12 C13 H13A 110.5 . . ?
C12 C13 H13B 110.5 . . ?
H13A C13 H13B 108.7 . . ?
C14 C13 C12 106.2(4) . . ?
C14 C13 H13A 110.5 . . ?
C14 C13 H13B 110.5 . . ?
C13 C14 H14A 110.6 . . ?
C13 C14 H14B 110.6 . . ?
H14A C14 H14B 108.8 . . ?
C15 C14 C13 105.6(5) . . ?
C15 C14 H14A 110.6 . . ?
C15 C14 H14B 110.6 . . ?
C11 C15 C14 103.6(4) . . ?
C11 C15 H15A 111.0 . . ?
C11 C15 H15B 111.0 . . ?
C14 C15 H15A 111.0 . . ?
C14 C15 H15B 111.0 . . ?
H15A C15 H15B 109.0 . . ?
N1 C16 C17 115.5(4) . . ?
O1 C16 C17 121.6(5) . . ?
O1 C16 N1 122.8(5) . . ?
C18 C17 C16 123.6(6) . . ?
C18 C17 C22 117.3(6) . . ?
C22 C17 C16 118.9(6) . . ?
C17 C18 H18 119.1 . . ?
C17 C18 C19 121.9(8) . . ?
C17 C18 Cl1 119.6(6) . . ?
C19 C18 H18 119.1 . . ?
C19 C18 Cl1 118.4(7) . . ?
C18 C19 H19 120.4 . . ?
C20 C19 C18 119.2(8) . . ?
C20 C19 H19 120.4 . . ?
C19 C20 H20 119.6 . . ?
C21 C20 C19 120.9(9) . . ?
C21 C20 H20 119.6 . . ?
C20 C21 H21 120.1 . . ?
C20 C21 C22 119.9(9) . . ?
C22 C21 H21 120.1 . . ?
C17 C22 H22 119.6 . . ?
C17 C22 Cl1A 124.8(12) . . ?
C21 C22 C17 120.8(8) . . ?
C21 C22 H22 119.6 . . ?
C21 C22 Cl1A 112.4(12) . . ?
C28 C23 C24 118.4(5) . . ?
C28 C23 N2 124.0(5) . . ?
N2 C23 C24 117.6(5) . . ?
C25 C24 C23 120.5(6) . . ?
C25 C24 O2 123.1(6) . . ?
O2 C24 C23 116.3(5) . . ?
C24 C25 H25 119.5 . . ?
C24 C25 C26 121.0(6) . . ?
C26 C25 H25 119.5 . . ?
C25 C26 H26 120.5 . . ?
C25 C26 C27 119.1(6) . . ?
C27 C26 H26 120.5 . . ?
C26 C27 C28 120.4(6) . . ?
O3 C27 C26 125.2(6) . . ?
O3 C27 C28 114.5(6) . . ?
C23 C28 C27 120.6(5) . . ?
C23 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O2 C29 H29A 109.5 . . ?
O2 C29 H29B 109.5 . . ?
O2 C29 H29C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O3 C30 H30A 109.5 . . ?
O3 C30 H30B 109.5 . . ?
O3 C30 H30C 109.5 . . ?
C11 N1 H1A 121(3) . . ?
C16 N1 C11 123.6(4) . . ?
C16 N1 H1A 115(3) . . ?
C12 N2 H2A 118(4) . . ?
C23 N2 C12 122.0(5) . . ?
C23 N2 H2A 114(4) . . ?
C29 O2 C24 116.6(6) . . ?
C27 O3 C30 117.5(6) . . ?
C2' C1' H1' 119.8 . . ?
C2' C1' C6' 120.3(8) . . ?
C6' C1' H1' 119.8 . . ?
C1' C2' H2' 119.6 . . ?
C1' C2' C3' 120.9(8) . . ?
C3' C2' H2' 119.6 . . ?
C2' C3' H3' 119.5 . . ?
C4' C3' C2' 120.9(7) . . ?
C4' C3' H3' 119.5 . . ?
C3' C4' H4' 119.8 . . ?
C3' C4' C5' 120.4(8) . . ?
C5' C4' H4' 119.8 . . ?
C6' C5' C4' 119.0(7) . . ?
C10' C5' C4' 122.8(7) . . ?
C10' C5' C6' 118.2(5) . . ?
C5' C6' C1' 118.5(6) . . ?
C7' C6' C1' 122.8(6) . . ?
C7' C6' C5' 118.6(5) . . ?
C6' C7' H7' 118.8 . . ?
C8' C7' C6' 122.5(6) . . ?
C8' C7' H7' 118.8 . . ?
C7' C8' C9' 117.7(5) . . ?
C7' C8' C11' 123.2(5) . . ?
C9' C8' C11' 118.9(5) . . ?
C8' C9' H9' 119.1 . . ?
C10' C9' C8' 121.8(6) . . ?
C10' C9' H9' 119.1 . . ?
C5' C10' H10' 119.4 . . ?
C9' C10' C5' 121.1(6) . . ?
C9' C10' H10' 119.4 . . ?
C8' C11' C12' 115.2(4) . . ?
C8' C11' C15' 115.9(4) . . ?
C15' C11' C12' 101.1(4) . . ?
N1' C11' C8' 109.3(4) . . ?
N1' C11' C12' 105.8(4) . . ?
N1' C11' C15' 108.8(5) . . ?
C11' C12' H12' 110.3 . . ?
C13' C12' C11' 102.9(5) . . ?
C13' C12' H12' 110.3 . . ?
N2' C12' C11' 111.1(4) . . ?
N2' C12' H12' 110.3 . . ?
N2' C12' C13' 111.7(5) . . ?
C12' C13' H13C 110.4 . . ?
C12' C13' H13D 110.4 . . ?
C12' C13' C14' 106.6(5) . . ?
H13C C13' H13D 108.6 . . ?
C14' C13' H13C 110.4 . . ?
C14' C13' H13D 110.4 . . ?
C13' C14' H14C 110.6 . . ?
C13' C14' H14D 110.6 . . ?
H14C C14' H14D 108.7 . . ?
C15' C14' C13' 105.8(5) . . ?
C15' C14' H14C 110.6 . . ?
C15' C14' H14D 110.6 . . ?
C11' C15' H15C 110.9 . . ?
C11' C15' H15D 110.9 . . ?
C14' C15' C11' 104.4(5) . . ?
C14' C15' H15C 110.9 . . ?
C14' C15' H15D 110.9 . . ?
H15C C15' H15D 108.9 . . ?
N1' C16' C17' 117.2(4) . . ?
O1' C16' C17' 120.4(5) . . ?
O1' C16' N1' 122.4(5) . . ?
C18' C17' C16' 125.0(6) . . ?
C18' C17' C22' 117.7(6) . . ?
C22' C17' C16' 117.3(5) . . ?
C17' C18' H18' 119.0 . . ?
C17' C18' C19' 121.9(7) . . ?
C17' C18' Cl1' 121.8(5) . . ?
C19' C18' H18' 119.0 . . ?
C19' C18' Cl1' 116.3(5) . . ?
C18' C19' H19' 120.5 . . ?
C20' C19' C18' 119.1(7) . . ?
C20' C19' H19' 120.5 . . ?
C19' C20' H20' 119.9 . . ?
C21' C20' C19' 120.2(7) . . ?
C21' C20' H20' 119.9 . . ?
C20' C21' H21' 119.7 . . ?
C20' C21' C22' 120.5(8) . . ?
C22' C21' H21' 119.7 . . ?
C17' C22' H22' 119.7 . . ?
C17' C22' Cl 126.7(6) . . ?
C21' C22' C17' 120.6(7) . . ?
C21' C22' H22' 119.7 . . ?
C21' C22' Cl 109.2(7) . . ?
C28' C23' C24' 117.4(6) . . ?
N2' C23' C24' 118.1(6) . . ?
N2' C23' C28' 124.5(6) . . ?
C25' C24' C23' 120.9(6) . . ?
C25' C24' O2' 125.3(6) . . ?
O2' C24' C23' 113.8(6) . . ?
C24' C25' H25' 119.7 . . ?
C24' C25' C26' 120.6(7) . . ?
C26' C25' H25' 119.7 . . ?
C25' C26' H26' 120.2 . . ?
C27' C26' C25' 119.5(7) . . ?
C27' C26' H26' 120.2 . . ?
C26' C27' C28' 120.1(7) . . ?
C26' C27' O3' 124.0(7) . . ?
O3' C27' C28' 115.9(7) . . ?
C23' C28' C27' 121.5(6) . . ?
C23' C28' H28' 119.3 . . ?
C27' C28' H28' 119.3 . . ?
H29D C29' H29E 109.5 . . ?
H29D C29' H29F 109.5 . . ?
H29E C29' H29F 109.5 . . ?
O2' C29' H29D 109.5 . . ?
O2' C29' H29E 109.5 . . ?
O2' C29' H29F 109.5 . . ?
H30D C30' H30E 109.5 . . ?
H30D C30' H30F 109.5 . . ?
H30E C30' H30F 109.5 . . ?
O3' C30' H30D 109.5 . . ?
O3' C30' H30E 109.5 . . ?
O3' C30' H30F 109.5 . . ?
C11' N1' H1'A 111(5) . . ?
C16' N1' C11' 123.3(4) . . ?
C16' N1' H1'A 124(5) . . ?
C12' N2' H2'A 114(5) . . ?
C23' N2' C12' 123.2(5) . . ?
C23' N2' H2'A 113(5) . . ?
C29' O2' C24' 118.0(6) . . ?
C27' O3' C30' 118.2(7) . . ?
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
C1 H1 0.9300 . ?
C1 C2 1.345(12) . ?
C1 C6 1.426(9) . ?
C2 H2 0.9300 . ?
C2 C3 1.384(12) . ?
C3 H3 0.9300 . ?
C3 C4 1.374(10) . ?
C4 H4 0.9300 . ?
C4 C5 1.396(9) . ?
C5 C6 1.405(9) . ?
C5 C10 1.426(8) . ?
C6 C7 1.411(9) . ?
C7 H7 0.9300 . ?
C7 C8 1.364(8) . ?
C8 H8 0.9300 . ?
C8 C9 1.419(7) . ?
C9 C10 1.354(7) . ?
C9 C11 1.534(7) . ?
C10 H10 0.9300 . ?
C11 C12 1.556(6) . ?
C11 C15 1.527(7) . ?
C11 N1 1.469(6) . ?
C12 H12 0.9800 . ?
C12 C13 1.546(7) . ?
C12 N2 1.446(6) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.543(8) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.533(8) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.504(8) . ?
C16 N1 1.336(6) . ?
C16 O1 1.232(6) . ?
C17 C18 1.371(9) . ?
C17 C22 1.404(9) . ?
C18 H18 0.9300 . ?
C18 C19 1.381(10) . ?
C18 Cl1 1.712(8) . ?
C19 H19 0.9300 . ?
C19 C20 1.376(12) . ?
C20 H20 0.9300 . ?
C20 C21 1.348(12) . ?
C21 H21 0.9300 . ?
C21 C22 1.385(10) . ?
C22 H22 0.9300 . ?
C22 Cl1A 1.506(18) . ?
C23 C24 1.412(7) . ?
C23 C28 1.377(7) . ?
C23 N2 1.382(7) . ?
C24 C25 1.367(9) . ?
C24 O2 1.396(8) . ?
C25 H25 0.9300 . ?
C25 C26 1.379(10) . ?
C26 H26 0.9300 . ?
C26 C27 1.386(9) . ?
C27 C28 1.394(7) . ?
C27 O3 1.382(8) . ?
C28 H28 0.9300 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C29 O2 1.393(9) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C30 O3 1.423(7) . ?
N1 H1A 0.82(4) . ?
N2 H2A 0.84(3) . ?
C1' H1' 0.9300 . ?
C1' C2' 1.373(10) . ?
C1' C6' 1.419(8) . ?
C2' H2' 0.9300 . ?
C2' C3' 1.375(12) . ?
C3' H3' 0.9300 . ?
C3' C4' 1.363(12) . ?
C4' H4' 0.9300 . ?
C4' C5' 1.422(8) . ?
C5' C6' 1.412(9) . ?
C5' C10' 1.411(9) . ?
C6' C7' 1.403(7) . ?
C7' H7' 0.9300 . ?
C7' C8' 1.362(7) . ?
C8' C9' 1.411(7) . ?
C8' C11' 1.532(7) . ?
C9' H9' 0.9300 . ?
C9' C10' 1.338(8) . ?
C10' H10' 0.9300 . ?
C11' C12' 1.560(7) . ?
C11' C15' 1.533(7) . ?
C11' N1' 1.464(7) . ?
C12' H12' 0.9800 . ?
C12' C13' 1.529(8) . ?
C12' N2' 1.468(7) . ?
C13' H13C 0.9700 . ?
C13' H13D 0.9700 . ?
C13' C14' 1.536(9) . ?
C14' H14C 0.9700 . ?
C14' H14D 0.9700 . ?
C14' C15' 1.519(8) . ?
C15' H15C 0.9700 . ?
C15' H15D 0.9700 . ?
C16' C17' 1.507(8) . ?
C16' N1' 1.338(6) . ?
C16' O1' 1.232(5) . ?
C17' C18' 1.379(8) . ?
C17' C22' 1.388(9) . ?
C18' H18' 0.9300 . ?
C18' C19' 1.386(9) . ?
C18' Cl1' 1.761(7) . ?
C19' H19' 0.9300 . ?
C19' C20' 1.373(11) . ?
C20' H20' 0.9300 . ?
C20' C21' 1.364(11) . ?
C21' H21' 0.9300 . ?
C21' C22' 1.384(10) . ?
C22' H22' 0.9300 . ?
C22' Cl 1.759(10) . ?
C23' C24' 1.395(8) . ?
C23' C28' 1.387(8) . ?
C23' N2' 1.374(8) . ?
C24' C25' 1.364(9) . ?
C24' O2' 1.388(7) . ?
C25' H25' 0.9300 . ?
C25' C26' 1.395(10) . ?
C26' H26' 0.9300 . ?
C26' C27' 1.349(10) . ?
C27' C28' 1.389(9) . ?
C27' O3' 1.386(8) . ?
C28' H28' 0.9300 . ?
C29' H29D 0.9600 . ?
C29' H29E 0.9600 . ?
C29' H29F 0.9600 . ?
C29' O2' 1.378(8) . ?
C30' H30D 0.9600 . ?
C30' H30E 0.9600 . ?
C30' H30F 0.9600 . ?
C30' O3' 1.400(10) . ?
N1' H1'A 0.85(3) . ?
N2' H2'A 0.86(3) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1A O1' 0.82(4) 1.98(4) 2.786(5) 173(4) 1_655
N2 H2A O2 0.84(3) 2.27(5) 2.673(6) 109(4) .
N1' H1'A O1 0.85(3) 1.97(3) 2.812(5) 167(6) 4_645
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 -0.7(14) . . . . ?
C1 C6 C7 C8 -179.4(6) . . . . ?
C2 C1 C6 C5 0.3(11) . . . . ?
C2 C1 C6 C7 179.2(7) . . . . ?
C2 C3 C4 C5 0.3(12) . . . . ?
C3 C4 C5 C6 0.4(10) . . . . ?
C3 C4 C5 C10 179.7(6) . . . . ?
C4 C5 C6 C1 -0.6(9) . . . . ?
C4 C5 C6 C7 -179.6(6) . . . . ?
C4 C5 C10 C9 179.2(6) . . . . ?
C5 C6 C7 C8 -0.5(10) . . . . ?
C6 C1 C2 C3 0.4(13) . . . . ?
C6 C5 C10 C9 -1.5(8) . . . . ?
C6 C7 C8 C9 0.3(10) . . . . ?
C7 C8 C9 C10 -0.7(9) . . . . ?
C7 C8 C9 C11 178.8(5) . . . . ?
C8 C9 C10 C5 1.3(8) . . . . ?
C8 C9 C11 C12 -73.7(6) . . . . ?
C8 C9 C11 C15 169.0(5) . . . . ?
C8 C9 C11 N1 43.6(6) . . . . ?
C9 C11 C12 C13 -166.0(4) . . . . ?
C9 C11 C12 N2 -46.5(6) . . . . ?
C9 C11 C15 C14 166.5(4) . . . . ?
C9 C11 N1 C16 60.2(6) . . . . ?
C10 C5 C6 C1 180.0(6) . . . . ?
C10 C5 C6 C7 1.1(9) . . . . ?
C10 C9 C11 C12 105.7(6) . . . . ?
C10 C9 C11 C15 -11.5(7) . . . . ?
C10 C9 C11 N1 -137.0(5) . . . . ?
C11 C9 C10 C5 -178.2(5) . . . . ?
C11 C12 C13 C14 21.3(5) . . . . ?
C11 C12 N2 C23 158.2(5) . . . . ?
C12 C11 C15 C14 43.5(5) . . . . ?
C12 C11 N1 C16 -178.3(5) . . . . ?
C12 C13 C14 C15 5.4(6) . . . . ?
C13 C12 N2 C23 -87.3(6) . . . . ?
C13 C14 C15 C11 -30.6(6) . . . . ?
C15 C11 C12 C13 -39.9(5) . . . . ?
C15 C11 C12 N2 79.7(5) . . . . ?
C15 C11 N1 C16 -69.7(6) . . . . ?
C16 C17 C18 C19 175.8(6) . . . . ?
C16 C17 C18 Cl1 -7.9(8) . . . . ?
C16 C17 C22 C21 -176.2(6) . . . . ?
C16 C17 C22 Cl1A 21.2(15) . . . . ?
C17 C16 N1 C11 173.0(5) . . . . ?
C17 C18 C19 C20 -1.1(12) . . . . ?
C18 C17 C22 C21 -0.4(10) . . . . ?
C18 C17 C22 Cl1A -163.0(13) . . . . ?
C18 C19 C20 C21 2.3(14) . . . . ?
C19 C20 C21 C22 -2.6(14) . . . . ?
C20 C21 C22 C17 1.6(12) . . . . ?
C20 C21 C22 Cl1A 166.2(13) . . . . ?
C22 C17 C18 C19 0.2(10) . . . . ?
C22 C17 C18 Cl1 176.5(5) . . . . ?
C23 C24 C25 C26 0.7(10) . . . . ?
C23 C24 O2 C29 114.1(7) . . . . ?
C24 C23 C28 C27 2.9(9) . . . . ?
C24 C23 N2 C12 -166.3(5) . . . . ?
C24 C25 C26 C27 1.6(11) . . . . ?
C25 C24 O2 C29 -67.6(9) . . . . ?
C25 C26 C27 C28 -1.8(11) . . . . ?
C25 C26 C27 O3 178.2(7) . . . . ?
C26 C27 C28 C23 -0.5(10) . . . . ?
C26 C27 O3 C30 5.8(10) . . . . ?
C28 C23 C24 C25 -3.0(9) . . . . ?
C28 C23 C24 O2 175.4(5) . . . . ?
C28 C23 N2 C12 14.8(9) . . . . ?
C28 C27 O3 C30 -174.2(6) . . . . ?
Cl1 C18 C19 C20 -177.5(7) . . . . ?
N1 C11 C12 C13 74.1(5) . . . . ?
N1 C11 C12 N2 -166.4(4) . . . . ?
N1 C11 C15 C14 -67.7(5) . . . . ?
N1 C16 C17 C18 103.8(7) . . . . ?
N1 C16 C17 C22 -80.7(7) . . . . ?
N2 C12 C13 C14 -97.0(5) . . . . ?
N2 C23 C24 C25 178.0(6) . . . . ?
N2 C23 C24 O2 -3.7(8) . . . . ?
N2 C23 C28 C27 -178.2(6) . . . . ?
O1 C16 C17 C18 -79.0(8) . . . . ?
O1 C16 C17 C22 96.6(7) . . . . ?
O1 C16 N1 C11 -4.2(8) . . . . ?
O2 C24 C25 C26 -177.5(6) . . . . ?
O3 C27 C28 C23 179.5(5) . . . . ?
C1' C2' C3' C4' -0.3(13) . . . . ?
C1' C6' C7' C8' -176.9(6) . . . . ?
C2' C1' C6' C5' -0.6(10) . . . . ?
C2' C1' C6' C7' 175.5(6) . . . . ?
C2' C3' C4' C5' -0.2(13) . . . . ?
C3' C4' C5' C6' 0.3(10) . . . . ?
C3' C4' C5' C10' -178.2(7) . . . . ?
C4' C5' C6' C1' 0.1(9) . . . . ?
C4' C5' C6' C7' -176.2(6) . . . . ?
C4' C5' C10' C9' 176.4(6) . . . . ?
C5' C6' C7' C8' -0.8(9) . . . . ?
C6' C1' C2' C3' 0.7(12) . . . . ?
C6' C5' C10' C9' -2.2(10) . . . . ?
C6' C7' C8' C9' -1.2(9) . . . . ?
C6' C7' C8' C11' 174.3(5) . . . . ?
C7' C8' C9' C10' 1.6(9) . . . . ?
C7' C8' C11' C12' 108.7(6) . . . . ?
C7' C8' C11' C15' -9.0(8) . . . . ?
C7' C8' C11' N1' -132.3(5) . . . . ?
C8' C9' C10' C5' 0.2(10) . . . . ?
C8' C11' C12' C13' -167.0(5) . . . . ?
C8' C11' C12' N2' -47.3(6) . . . . ?
C8' C11' C15' C14' 167.2(5) . . . . ?
C8' C11' N1' C16' 60.2(6) . . . . ?
C9' C8' C11' C12' -75.8(6) . . . . ?
C9' C8' C11' C15' 166.6(5) . . . . ?
C9' C8' C11' N1' 43.2(6) . . . . ?
C10' C5' C6' C1' 178.7(6) . . . . ?
C10' C5' C6' C7' 2.5(9) . . . . ?
C11' C8' C9' C10' -174.2(6) . . . . ?
C11' C12' C13' C14' 25.6(7) . . . . ?
C11' C12' N2' C23' 105.4(6) . . . . ?
C12' C11' C15' C14' 42.0(6) . . . . ?
C12' C11' N1' C16' -175.2(5) . . . . ?
C12' C13' C14' C15' 0.1(8) . . . . ?
C13' C12' N2' C23' -140.3(6) . . . . ?
C13' C14' C15' C11' -26.5(8) . . . . ?
C15' C11' C12' C13' -41.3(5) . . . . ?
C15' C11' C12' N2' 78.4(6) . . . . ?
C15' C11' N1' C16' -67.3(6) . . . . ?
C16' C17' C18' C19' -176.8(6) . . . . ?
C16' C17' C18' Cl1' 3.2(8) . . . . ?
C16' C17' C22' C21' 176.3(6) . . . . ?
C16' C17' C22' Cl -27.0(10) . . . . ?
C17' C16' N1' C11' -178.4(5) . . . . ?
C17' C18' C19' C20' 1.0(11) . . . . ?
C18' C17' C22' C21' -0.2(10) . . . . ?
C18' C17' C22' Cl 156.6(6) . . . . ?
C18' C19' C20' C21' -0.6(12) . . . . ?
C19' C20' C21' C22' -0.2(13) . . . . ?
C20' C21' C22' C17' 0.6(12) . . . . ?
C20' C21' C22' Cl -159.8(8) . . . . ?
C22' C17' C18' C19' -0.6(10) . . . . ?
C22' C17' C18' Cl1' 179.3(5) . . . . ?
C23' C24' C25' C26' 0.5(12) . . . . ?
C23' C24' O2' C29' 164.9(7) . . . . ?
C24' C23' C28' C27' 1.7(9) . . . . ?
C24' C23' N2' C12' -150.8(5) . . . . ?
C24' C25' C26' C27' -1.5(13) . . . . ?
C25' C24' O2' C29' -14.7(11) . . . . ?
C25' C26' C27' C28' 2.6(13) . . . . ?
C25' C26' C27' O3' -179.1(8) . . . . ?
C26' C27' C28' C23' -2.8(11) . . . . ?
C26' C27' O3' C30' 15.7(12) . . . . ?
C28' C23' C24' C25' -0.6(10) . . . . ?
C28' C23' C24' O2' 179.8(5) . . . . ?
C28' C23' N2' C12' 31.4(9) . . . . ?
C28' C27' O3' C30' -166.0(7) . . . . ?
Cl1' C18' C19' C20' -179.0(6) . . . . ?
N1' C11' C12' C13' 72.1(5) . . . . ?
N1' C11' C12' N2' -168.2(5) . . . . ?
N1' C11' C15' C14' -69.1(6) . . . . ?
N1' C16' C17' C18' -60.5(8) . . . . ?
N1' C16' C17' C22' 123.3(6) . . . . ?
N2' C12' C13' C14' -93.6(6) . . . . ?
N2' C23' C24' C25' -178.5(6) . . . . ?
N2' C23' C24' O2' 1.9(8) . . . . ?
N2' C23' C28' C27' 179.5(6) . . . . ?
O1' C16' C17' C18' 120.7(6) . . . . ?
O1' C16' C17' C22' -55.5(8) . . . . ?
O1' C16' N1' C11' 0.4(8) . . . . ?
O2' C24' C25' C26' -179.9(7) . . . . ?
O3' C27' C28' C23' 178.8(6) . . . . ?
