#------------------------------------------------------------------------------
#$Date: 2025-04-05 06:56:51 +0300 (Sat, 05 Apr 2025) $
#$Revision: 299065 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/16/02/7160220.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_7160220
loop_
_publ_author_name
'Dolas, Atul Jankiram'
'Yadav, Jyothi'
'Nagare, Yadav Kacharu'
'Rangan, Krishnan'
'Iype, Eldhose'
'Kumar, Indresh'
_publ_section_title
;
 Enantioselective synthesis of α-(3-pyrrolyl)methanamines with an
 aza-tetrasubstituted center under metal-free conditions.
;
_journal_issue                   1
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              98
_journal_page_last               102
_journal_paper_doi               10.1039/d4ob01729c
_journal_volume                  23
_journal_year                    2024
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C20 H18 N2 O'
_chemical_formula_sum            'C20 H18 N2 O'
_chemical_formula_weight         302.36
_space_group_crystal_system      trigonal
_space_group_IT_number           145
_space_group_name_Hall           'P 32'
_space_group_name_H-M_alt        'P 32'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-09-22
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2022-04-09 deposited with the CCDC.	2024-11-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            9
_cell_length_a                   15.2367(5)
_cell_length_b                   15.2367(5)
_cell_length_c                   18.0166(5)
_cell_measurement_reflns_used    4064
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      78.3210
_cell_measurement_theta_min      4.1470
_cell_volume                     3622.3(2)
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      93(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -18.00  39.00   0.50   16.00    --    0.00  37.00-180.00  114
  2  ω    -47.00  19.00   0.50   16.00    --    0.00 -37.00 120.00  132
  3  ω     38.00 127.00   0.50   65.00    --  107.20 -30.00 -30.00  178
  4  ω     23.00  90.00   0.50   65.00    --  107.20 -30.00-120.00  134
  5  ω     51.00 135.00   0.50   65.00    --  107.20 -82.00-180.00  168
  6  ω    122.00 195.00   0.50   65.00    --  107.20  82.00  30.00  146
  7  ω    107.00 139.00   0.50   65.00    --  107.20 -82.00 120.00   64
  8  ω     20.00  81.00   0.50   65.00    --  107.20 -82.00 120.00  122
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0798981000
_diffrn_orient_matrix_UB_12      -0.0336171000
_diffrn_orient_matrix_UB_13      -0.0028946000
_diffrn_orient_matrix_UB_21      0.0834298000
_diffrn_orient_matrix_UB_22      0.1104856000
_diffrn_orient_matrix_UB_23      -0.0136290000
_diffrn_orient_matrix_UB_31      0.0165776000
_diffrn_orient_matrix_UB_32      0.0169647000
_diffrn_orient_matrix_UB_33      0.0844289000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0527
_diffrn_reflns_av_unetI/netI     0.0678
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            14266
_diffrn_reflns_point_group_measured_fraction_full 0.631
_diffrn_reflns_point_group_measured_fraction_max 0.598
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         80.158
_diffrn_reflns_theta_min         4.153
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.611
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75807
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.247
_exptl_crystal_description       block
_exptl_crystal_F_000             1440
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.496
_refine_diff_density_min         -0.245
_refine_diff_density_rms         0.073
_refine_ls_abs_structure_details
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.1(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     625
_refine_ls_number_reflns         6302
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0776
_refine_ls_R_factor_gt           0.0670
_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)+(0.1200P)²+0.5054P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1747
_refine_ls_wR_factor_ref         0.1859
_reflns_Friedel_coverage         0.230
_reflns_Friedel_fraction_full    0.262
_reflns_Friedel_fraction_max     0.224
_reflns_number_gt                5291
_reflns_number_total             6302
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ob01729c2.cif
_cod_data_source_block           exp_898-ad-28
_cod_depositor_comments
'Adding full bibliography for 7160220--7160222.cif.'
_cod_original_cell_volume        3622.3(3)
_cod_database_code               7160220
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C20 H18 N2 O'
_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   0.970
_shelx_estimated_absorpt_t_min   0.914
_reflns_odcompleteness_completeness 99.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     71.98
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C119(H11A,H11B), C19(H19A,H19B), C219(H21A,H21B)
2.b Aromatic/amide H refined with riding coordinates:
 N101(H101), N1(H1), N201(H201), C115(H115), C202(H202), C203(H203), C2(H2),
 C114(H114), C15(H15), C113(H113), C18(H18), C210(H210), C21(H21), C204(H204),
 C112(H112), C214(H214), C217(H217), C17(H17), C118(H118), C211(H211),
 C117(H117), C4(H4), C110(H110), C212(H212), C111(H111), C215(H215), C105(H105),
  C102(H102), C213(H213), C218(H218), C3(H3), C14(H14), C5(H5), C13(H13),
 C12(H12), C10(H10), C104(H104), C103(H103), C11(H11)
2.c Idealised Me refined as rotating group:
 C220(H22A,H22B,H22C), C20(H20A,H20B,H20C), C120(H12A,H12B,H12C)
;
_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 1.970
_oxdiff_exptl_absorpt_empirical_full_min 0.709
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
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
O201 O 0.2683(3) 0.6927(3) 0.58620(17) 0.0457(8) Uani 1 1 d . . . . .
O101 O 0.7098(3) 1.2881(3) 0.69616(17) 0.0434(7) Uani 1 1 d . . . . .
O1 O 0.0133(3) 1.0704(3) 0.49936(17) 0.0487(8) Uani 1 1 d . . . . .
N102 N 0.5912(3) 1.4995(3) 0.8274(2) 0.0478(9) Uani 1 1 d . . . . .
N101 N 0.6622(3) 1.2739(3) 0.8888(2) 0.0365(7) Uani 1 1 d . . . . .
H101 H 0.667469 1.294366 0.935103 0.044 Uiso 1 1 calc R U . . .
N1 N 0.0086(3) 1.0440(3) 0.6934(2) 0.0426(9) Uani 1 1 d . . . . .
H1 H 0.013351 1.019292 0.736430 0.051 Uiso 1 1 calc R U . . .
N201 N 0.3245(3) 0.6987(3) 0.77720(19) 0.0364(8) Uani 1 1 d . . . . .
H201 H 0.345255 0.683767 0.818393 0.044 Uiso 1 1 calc R U . . .
C201 C 0.2671(3) 0.7446(3) 0.7744(2) 0.0289(7) Uani 1 1 d . . . . .
C1 C -0.0340(3) 1.1030(3) 0.6843(2) 0.0343(8) Uani 1 1 d . . . . .
N2 N 0.3188(3) 1.1521(4) 0.6608(3) 0.0546(11) Uani 1 1 d . . . . .
C101 C 0.6069(3) 1.1756(3) 0.8667(3) 0.0383(9) Uani 1 1 d . . . . .
C208 C 0.3468(3) 0.6776(3) 0.7020(2) 0.0322(8) Uani 1 1 d . . . . .
C115 C 0.6200(4) 1.4381(4) 0.8616(3) 0.0407(10) Uani 1 1 d . . . . .
H115 H 0.607712 1.417464 0.912088 0.049 Uiso 1 1 calc R U . . .
C8 C 0.0456(3) 1.0262(3) 0.6239(2) 0.0361(9) Uani 1 1 d . . . . .
C116 C 0.6699(4) 1.4107(3) 0.8111(3) 0.0379(9) Uani 1 1 d . . . . .
C207 C 0.2787(3) 0.7058(3) 0.6537(2) 0.0338(8) Uani 1 1 d . . . . .
C209 C 0.3117(3) 0.5648(3) 0.6937(2) 0.0351(9) Uani 1 1 d . . . . .
C16 C 0.1603(4) 1.0861(3) 0.6222(2) 0.0383(9) Uani 1 1 d . . . . .
C202 C 0.2375(3) 0.7834(3) 0.8341(2) 0.0347(8) Uani 1 1 d . . . . .
H202 H 0.258979 0.782228 0.883418 0.042 Uiso 1 1 calc R U . . .
C107 C 0.6826(3) 1.2642(3) 0.7602(2) 0.0356(9) Uani 1 1 d . . . . .
N202 N 0.5961(4) 0.8505(4) 0.6152(3) 0.0664(14) Uani 1 1 d . . . . .
C7 C 0.0053(4) 1.0743(3) 0.5666(2) 0.0369(9) Uani 1 1 d . . . . .
C6 C -0.0386(4) 1.1233(3) 0.6088(2) 0.0381(9) Uani 1 1 d . . . . .
C216 C 0.4561(4) 0.7476(4) 0.6814(3) 0.0421(10) Uani 1 1 d . . . . .
C109 C 0.8280(3) 1.3969(3) 0.8343(2) 0.0347(9) Uani 1 1 d . . . . .
C108 C 0.7118(3) 1.3412(3) 0.8259(2) 0.0328(8) Uani 1 1 d . . . . .
C205 C 0.2355(3) 0.7487(3) 0.7024(2) 0.0368(9) Uani 1 1 d . . . . .
C203 C 0.1756(4) 0.8233(4) 0.8180(3) 0.0418(10) Uani 1 1 d . . . . .
H203 H 0.155053 0.850227 0.857503 0.050 Uiso 1 1 calc R U . . .
C2 C -0.0733(4) 1.1407(4) 0.7376(3) 0.0467(11) Uani 1 1 d . . . . .
H2 H -0.068632 1.130085 0.789089 0.056 Uiso 1 1 calc R U . . .
C106 C 0.6210(4) 1.1650(3) 0.7908(3) 0.0430(10) Uani 1 1 d . . . . .
C114 C 0.8905(4) 1.4874(4) 0.7968(3) 0.0479(11) Uani 1 1 d . . . . .
H114 H 0.861457 1.517786 0.767030 0.057 Uiso 1 1 calc R U . . .
C15 C 0.2208(4) 1.0959(4) 0.6810(3) 0.0445(10) Uani 1 1 d . . . . .
H15 H 0.197510 1.067473 0.728855 0.053 Uiso 1 1 calc R U . . .
C113 C 0.9961(4) 1.5334(5) 0.8032(3) 0.0614(16) Uani 1 1 d . . . . .
H113 H 1.038487 1.595726 0.778589 0.074 Uiso 1 1 calc R U . . .
C18 C 0.3233(4) 1.1817(4) 0.5887(4) 0.0564(13) Uani 1 1 d . . . . .
H18 H 0.383291 1.222586 0.561055 0.068 Uiso 1 1 calc R U . . .
C210 C 0.2110(4) 0.4945(4) 0.7054(3) 0.0441(10) Uani 1 1 d . . . . .
H210 H 0.164906 0.516513 0.719203 0.053 Uiso 1 1 calc R U . . .
C21 C 0.1723(4) 0.7877(4) 0.6881(3) 0.0459(11) Uani 1 1 d . . . . .
H21 H 0.150030 0.788459 0.639005 0.055 Uiso 1 1 calc R U . . .
C204 C 0.1422(4) 0.8256(4) 0.7463(3) 0.0483(11) Uani 1 1 d . . . . .
H204 H 0.099143 0.853027 0.737664 0.058 Uiso 1 1 calc R U . . .
C9 C 0.0033(4) 0.9136(4) 0.6092(3) 0.0551(14) Uani 1 1 d . . . . .
C112 C 1.0386(4) 1.4886(6) 0.8450(3) 0.0628(17) Uani 1 1 d . . . . .
H112 H 1.110190 1.519471 0.848935 0.075 Uiso 1 1 calc R U . . .
C214 C 0.3784(4) 0.5315(4) 0.6731(3) 0.0440(10) Uani 1 1 d . . . . .
H214 H 0.447874 0.579464 0.664775 0.053 Uiso 1 1 calc R U . . .
C217 C 0.5406(4) 0.7797(5) 0.7286(3) 0.0607(15) Uani 1 1 d . . . . .
H217 H 0.540247 0.760573 0.778830 0.073 Uiso 1 1 calc R U . . .
C17 C 0.2273(4) 1.1427(4) 0.5635(3) 0.0492(11) Uani 1 1 d . . . . .
H17 H 0.208078 1.151594 0.515119 0.059 Uiso 1 1 calc R U . . .
C118 C 0.6242(5) 1.5155(4) 0.7559(3) 0.0532(13) Uani 1 1 d . . . . .
H118 H 0.614993 1.556373 0.720463 0.064 Uiso 1 1 calc R U . . .
C211 C 0.1760(5) 0.3900(4) 0.6970(3) 0.0603(15) Uani 1 1 d . . . . .
H211 H 0.106571 0.341384 0.704599 0.072 Uiso 1 1 calc R U . . .
C117 C 0.6737(5) 1.4615(4) 0.7443(3) 0.0520(12) Uani 1 1 d . . . . .
H117 H 0.704831 1.458883 0.699271 0.062 Uiso 1 1 calc R U . . .
C4 C -0.1241(5) 1.2133(5) 0.6389(4) 0.0648(16) Uani 1 1 d . . . . .
H4 H -0.157219 1.249236 0.624057 0.078 Uiso 1 1 calc R U . . .
C110 C 0.8726(4) 1.3535(4) 0.8759(3) 0.0432(10) Uani 1 1 d . . . . .
H110 H 0.831218 1.291651 0.901408 0.052 Uiso 1 1 calc R U . . .
C212 C 0.2452(6) 0.3591(4) 0.6772(3) 0.0608(16) Uani 1 1 d . . . . .
H212 H 0.223066 0.288996 0.672384 0.073 Uiso 1 1 calc R U . . .
C111 C 0.9774(4) 1.3995(5) 0.8808(3) 0.0590(14) Uani 1 1 d . . . . .
H111 H 1.006844 1.368565 0.909507 0.071 Uiso 1 1 calc R U . . .
C119 C 0.5377(5) 1.5456(5) 0.8620(4) 0.0618(15) Uani 1 1 d . . . . .
H11A H 0.496572 1.502727 0.903906 0.074 Uiso 1 1 calc R U . . .
H11B H 0.490904 1.548888 0.825403 0.074 Uiso 1 1 calc R U . . .
C215 C 0.4928(4) 0.7903(5) 0.6125(3) 0.0541(13) Uani 1 1 d . . . . .
H215 H 0.452321 0.779428 0.569580 0.065 Uiso 1 1 calc R U . . .
C105 C 0.5758(5) 1.0698(4) 0.7572(4) 0.0582(14) Uani 1 1 d . . . . .
H105 H 0.586677 1.062268 0.706212 0.070 Uiso 1 1 calc R U . . .
C102 C 0.5460(4) 1.0900(4) 0.9106(4) 0.0563(14) Uani 1 1 d . . . . .
H102 H 0.536641 1.096518 0.961974 0.068 Uiso 1 1 calc R U . . .
C213 C 0.3441(6) 0.4290(4) 0.6649(3) 0.0578(14) Uani 1 1 d . . . . .
H213 H 0.390183 0.407230 0.650467 0.069 Uiso 1 1 calc R U . . .
C218 C 0.6250(5) 0.8457(7) 0.6860(5) 0.084(2) Uani 1 1 d . . . . .
H218 H 0.692644 0.881964 0.703952 0.100 Uiso 1 1 calc R U . . .
C3 C -0.1191(5) 1.1941(5) 0.7129(3) 0.0589(14) Uani 1 1 d . . . . .
H3 H -0.148077 1.218392 0.748343 0.071 Uiso 1 1 calc R U . . .
C14 C -0.0773(5) 0.8403(5) 0.6477(5) 0.074(2) Uani 1 1 d . . . . .
H14 H -0.110449 0.857664 0.684762 0.088 Uiso 1 1 calc R U . . .
C5 C -0.0815(5) 1.1806(5) 0.5861(3) 0.0573(14) Uani 1 1 d . . . . .
H5 H -0.081492 1.196938 0.535208 0.069 Uiso 1 1 calc R U . . .
C13 C -0.1110(6) 0.7346(6) 0.6303(6) 0.095(3) Uani 1 1 d . . . . .
H13 H -0.166213 0.681344 0.656218 0.114 Uiso 1 1 calc R U . . .
C12 C -0.0615(7) 0.7138(7) 0.5757(6) 0.088(3) Uani 1 1 d . . . . .
H12 H -0.083796 0.644925 0.564197 0.105 Uiso 1 1 calc R U . . .
C10 C 0.0491(6) 0.8839(5) 0.5545(4) 0.0672(19) Uani 1 1 d . . . . .
H10 H 0.105303 0.934787 0.527811 0.081 Uiso 1 1 calc R U . . .
C104 C 0.5140(5) 0.9862(4) 0.8015(6) 0.080(2) Uani 1 1 d . . . . .
H104 H 0.480256 0.920440 0.779983 0.096 Uiso 1 1 calc R U . . .
C103 C 0.5009(5) 0.9977(5) 0.8773(5) 0.0682(18) Uani 1 1 d . . . . .
H103 H 0.459355 0.939209 0.906225 0.082 Uiso 1 1 calc R U . . .
C11 C 0.0153(7) 0.7846(6) 0.5386(5) 0.082(3) Uani 1 1 d . . . . .
H11 H 0.047264 0.766854 0.500881 0.099 Uiso 1 1 calc R U . . .
C220 C 0.7379(5) 0.8865(6) 0.5354(4) 0.0678(16) Uani 1 1 d . . . . .
H22A H 0.771937 0.920439 0.489221 0.102 Uiso 1 1 calc R U . . .
H22B H 0.704858 0.812950 0.528784 0.102 Uiso 1 1 calc R U . . .
H22C H 0.787915 0.907487 0.575473 0.102 Uiso 1 1 calc R U . . .
C20 C 0.4133(5) 1.2512(6) 0.7684(4) 0.0763(19) Uani 1 1 d . . . . .
H20A H 0.437927 1.317756 0.745460 0.114 Uiso 1 1 calc R U . . .
H20B H 0.461054 1.256098 0.806848 0.114 Uiso 1 1 calc R U . . .
H20C H 0.346710 1.228329 0.790776 0.114 Uiso 1 1 calc R U . . .
C19 C 0.4047(5) 1.1783(6) 0.7117(4) 0.0720(18) Uani 1 1 d . . . . .
H19A H 0.395084 1.115965 0.736178 0.086 Uiso 1 1 calc R U . . .
H19B H 0.468342 1.207559 0.682696 0.086 Uiso 1 1 calc R U . . .
C219 C 0.6620(6) 0.9144(6) 0.5544(5) 0.081(2) Uani 1 1 d . . . . .
H21A H 0.620036 0.906480 0.510172 0.097 Uiso 1 1 calc R U . . .
H21B H 0.696215 0.986468 0.569674 0.097 Uiso 1 1 calc R U . . .
C120 C 0.6083(8) 1.6490(9) 0.8897(7) 0.136(5) Uani 1 1 d . . . . .
H12A H 0.657153 1.688227 0.850628 0.204 Uiso 1 1 calc R U . . .
H12B H 0.644553 1.644831 0.933215 0.204 Uiso 1 1 calc R U . . .
H12C H 0.569973 1.682504 0.903426 0.204 Uiso 1 1 calc R U . . .
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'
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
C115 N102 C119 126.0(5) . . ?
C118 N102 C115 109.5(4) . . ?
C118 N102 C119 124.4(5) . . ?
C101 N101 H101 124.3 . . ?
C101 N101 C108 111.3(4) . . ?
C108 N101 H101 124.3 . . ?
C1 N1 H1 123.9 . . ?
C1 N1 C8 112.2(3) . . ?
C8 N1 H1 123.9 . . ?
C201 N201 H201 124.6 . . ?
C201 N201 C208 110.8(3) . . ?
C208 N201 H201 124.6 . . ?
N201 C201 C202 127.5(4) . . ?
N201 C201 C205 112.4(4) . . ?
C205 C201 C202 120.1(4) . . ?
N1 C1 C6 110.8(4) . . ?
N1 C1 C2 129.4(4) . . ?
C2 C1 C6 119.8(4) . . ?
C15 N2 C18 108.8(4) . . ?
C15 N2 C19 123.6(5) . . ?
C18 N2 C19 127.5(5) . . ?
N101 C101 C106 111.5(4) . . ?
N101 C101 C102 127.9(5) . . ?
C106 C101 C102 120.5(5) . . ?
N201 C208 C207 101.2(3) . . ?
N201 C208 C209 110.3(3) . . ?
N201 C208 C216 111.5(4) . . ?
C209 C208 C207 110.2(3) . . ?
C216 C208 C207 108.5(3) . . ?
C216 C208 C209 114.4(4) . . ?
N102 C115 H115 125.5 . . ?
N102 C115 C116 109.0(4) . . ?
C116 C115 H115 125.5 . . ?
N1 C8 C16 110.1(3) . . ?
N1 C8 C7 101.8(3) . . ?
N1 C8 C9 112.0(4) . . ?
C16 C8 C7 108.0(4) . . ?
C16 C8 C9 112.6(4) . . ?
C9 C8 C7 111.7(3) . . ?
C115 C116 C108 126.0(4) . . ?
C115 C116 C117 105.9(4) . . ?
C117 C116 C108 128.1(4) . . ?
O201 C207 C208 123.6(4) . . ?
O201 C207 C205 128.8(4) . . ?
C205 C207 C208 107.6(3) . . ?
C210 C209 C208 119.1(4) . . ?
C210 C209 C214 119.2(4) . . ?
C214 C209 C208 121.7(4) . . ?
C15 C16 C8 124.3(4) . . ?
C15 C16 C17 105.7(4) . . ?
C17 C16 C8 130.0(4) . . ?
C201 C202 H202 121.4 . . ?
C203 C202 C201 117.2(4) . . ?
C203 C202 H202 121.4 . . ?
O101 C107 C108 124.4(4) . . ?
O101 C107 C106 128.8(4) . . ?
C106 C107 C108 106.9(4) . . ?
C215 N202 C219 126.1(6) . . ?
C218 N202 C215 106.9(5) . . ?
C218 N202 C219 126.8(6) . . ?
O1 C7 C8 124.2(4) . . ?
O1 C7 C6 129.2(4) . . ?
C6 C7 C8 106.6(3) . . ?
C1 C6 C7 108.1(4) . . ?
C5 C6 C1 121.0(4) . . ?
C5 C6 C7 131.0(4) . . ?
C217 C216 C208 126.2(4) . . ?
C215 C216 C208 126.7(4) . . ?
C215 C216 C217 107.1(5) . . ?
C114 C109 C108 121.6(4) . . ?
C110 C109 C108 119.6(4) . . ?
C110 C109 C114 118.6(4) . . ?
N101 C108 C116 112.2(4) . . ?
N101 C108 C107 102.0(3) . . ?
N101 C108 C109 111.0(3) . . ?
C116 C108 C107 109.4(4) . . ?
C116 C108 C109 113.8(3) . . ?
C109 C108 C107 107.8(3) . . ?
C201 C205 C207 107.5(4) . . ?
C21 C205 C201 121.4(4) . . ?
C21 C205 C207 131.1(4) . . ?
C202 C203 H203 118.5 . . ?
C202 C203 C204 122.9(4) . . ?
C204 C203 H203 118.5 . . ?
C1 C2 H2 121.1 . . ?
C3 C2 C1 117.8(5) . . ?
C3 C2 H2 121.1 . . ?
C101 C106 C107 108.1(4) . . ?
C105 C106 C101 121.2(5) . . ?
C105 C106 C107 130.6(5) . . ?
C109 C114 H114 120.0 . . ?
C109 C114 C113 119.9(5) . . ?
C113 C114 H114 120.0 . . ?
N2 C15 C16 109.5(4) . . ?
N2 C15 H15 125.3 . . ?
C16 C15 H15 125.3 . . ?
C114 C113 H113 119.9 . . ?
C112 C113 C114 120.3(6) . . ?
C112 C113 H113 119.9 . . ?
N2 C18 H18 126.0 . . ?
C17 C18 N2 108.1(5) . . ?
C17 C18 H18 126.0 . . ?
C209 C210 H210 119.8 . . ?
C209 C210 C211 120.3(5) . . ?
C211 C210 H210 119.8 . . ?
C205 C21 H21 120.5 . . ?
C204 C21 C205 119.1(4) . . ?
C204 C21 H21 120.5 . . ?
C203 C204 H204 120.3 . . ?
C21 C204 C203 119.3(4) . . ?
C21 C204 H204 120.3 . . ?
C14 C9 C8 122.2(6) . . ?
C14 C9 C10 118.8(6) . . ?
C10 C9 C8 119.0(6) . . ?
C113 C112 H112 120.2 . . ?
C111 C112 C113 119.6(5) . . ?
C111 C112 H112 120.2 . . ?
C209 C214 H214 119.8 . . ?
C213 C214 C209 120.4(5) . . ?
C213 C214 H214 119.8 . . ?
C216 C217 H217 127.2 . . ?
C218 C217 C216 105.7(6) . . ?
C218 C217 H217 127.2 . . ?
C16 C17 H17 126.1 . . ?
C18 C17 C16 107.9(5) . . ?
C18 C17 H17 126.1 . . ?
N102 C118 H118 126.3 . . ?
N102 C118 C117 107.5(4) . . ?
C117 C118 H118 126.3 . . ?
C210 C211 H211 120.5 . . ?
C212 C211 C210 118.9(6) . . ?
C212 C211 H211 120.5 . . ?
C116 C117 H117 125.9 . . ?
C118 C117 C116 108.1(4) . . ?
C118 C117 H117 125.9 . . ?
C3 C4 H4 119.8 . . ?
C3 C4 C5 120.4(5) . . ?
C5 C4 H4 119.8 . . ?
C109 C110 H110 119.7 . . ?
C109 C110 C111 120.6(5) . . ?
C111 C110 H110 119.7 . . ?
C211 C212 H212 119.8 . . ?
C213 C212 C211 120.4(5) . . ?
C213 C212 H212 119.8 . . ?
C112 C111 C110 120.9(6) . . ?
C112 C111 H111 119.5 . . ?
C110 C111 H111 119.5 . . ?
N102 C119 H11A 109.2 . . ?
N102 C119 H11B 109.2 . . ?
N102 C119 C120 111.9(6) . . ?
H11A C119 H11B 107.9 . . ?
C120 C119 H11A 109.2 . . ?
C120 C119 H11B 109.2 . . ?
N202 C215 C216 110.0(5) . . ?
N202 C215 H215 125.0 . . ?
C216 C215 H215 125.0 . . ?
C106 C105 H105 121.4 . . ?
C106 C105 C104 117.2(6) . . ?
C104 C105 H105 121.4 . . ?
C101 C102 H102 121.0 . . ?
C103 C102 C101 118.1(6) . . ?
C103 C102 H102 121.0 . . ?
C214 C213 H213 119.6 . . ?
C212 C213 C214 120.7(6) . . ?
C212 C213 H213 119.6 . . ?
N202 C218 C217 110.2(5) . . ?
N202 C218 H218 124.9 . . ?
C217 C218 H218 124.9 . . ?
C2 C3 H3 118.8 . . ?
C4 C3 C2 122.3(5) . . ?
C4 C3 H3 118.8 . . ?
C9 C14 H14 121.0 . . ?
C9 C14 C13 117.9(8) . . ?
C13 C14 H14 121.0 . . ?
C6 C5 H5 120.7 . . ?
C4 C5 C6 118.6(5) . . ?
C4 C5 H5 120.7 . . ?
C14 C13 H13 120.7 . . ?
C12 C13 C14 118.7(8) . . ?
C12 C13 H13 120.7 . . ?
C13 C12 H12 118.5 . . ?
C11 C12 C13 122.9(8) . . ?
C11 C12 H12 118.5 . . ?
C9 C10 H10 118.9 . . ?
C11 C10 C9 122.1(8) . . ?
C11 C10 H10 118.9 . . ?
C105 C104 H104 119.5 . . ?
C105 C104 C103 121.0(6) . . ?
C103 C104 H104 119.5 . . ?
C102 C103 C104 121.9(6) . . ?
C102 C103 H103 119.0 . . ?
C104 C103 H103 119.0 . . ?
C12 C11 C10 119.5(9) . . ?
C12 C11 H11 120.3 . . ?
C10 C11 H11 120.3 . . ?
H22A C220 H22B 109.5 . . ?
H22A C220 H22C 109.5 . . ?
H22B C220 H22C 109.5 . . ?
C219 C220 H22A 109.5 . . ?
C219 C220 H22B 109.5 . . ?
C219 C220 H22C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
N2 C19 H19A 109.3 . . ?
N2 C19 H19B 109.3 . . ?
C20 C19 N2 111.7(6) . . ?
C20 C19 H19A 109.3 . . ?
C20 C19 H19B 109.3 . . ?
H19A C19 H19B 107.9 . . ?
N202 C219 H21A 109.4 . . ?
N202 C219 H21B 109.4 . . ?
C220 C219 N202 111.0(6) . . ?
C220 C219 H21A 109.4 . . ?
C220 C219 H21B 109.4 . . ?
H21A C219 H21B 108.0 . . ?
C119 C120 H12A 109.5 . . ?
C119 C120 H12B 109.5 . . ?
C119 C120 H12C 109.5 . . ?
H12A C120 H12B 109.5 . . ?
H12A C120 H12C 109.5 . . ?
H12B C120 H12C 109.5 . . ?
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
O201 C207 1.229(5) . ?
O101 C107 1.218(6) . ?
O1 C7 1.221(5) . ?
N102 C115 1.364(6) . ?
N102 C118 1.360(7) . ?
N102 C119 1.457(7) . ?
N101 H101 0.8800 . ?
N101 C101 1.360(6) . ?
N101 C108 1.461(5) . ?
N1 H1 0.8800 . ?
N1 C1 1.357(6) . ?
N1 C8 1.452(6) . ?
N201 H201 0.8800 . ?
N201 C201 1.366(5) . ?
N201 C208 1.471(5) . ?
C201 C202 1.406(5) . ?
C201 C205 1.397(5) . ?
C1 C6 1.405(6) . ?
C1 C2 1.398(6) . ?
N2 C15 1.347(7) . ?
N2 C18 1.367(8) . ?
N2 C19 1.479(8) . ?
C101 C106 1.405(7) . ?
C101 C102 1.407(7) . ?
C208 C207 1.571(6) . ?
C208 C209 1.530(6) . ?
C208 C216 1.507(6) . ?
C115 H115 0.9500 . ?
C115 C116 1.377(6) . ?
C8 C16 1.515(7) . ?
C8 C7 1.559(6) . ?
C8 C9 1.525(6) . ?
C116 C108 1.508(6) . ?
C116 C117 1.417(7) . ?
C207 C205 1.436(6) . ?
C209 C210 1.380(7) . ?
C209 C214 1.394(7) . ?
C16 C15 1.364(7) . ?
C16 C17 1.423(7) . ?
C202 H202 0.9500 . ?
C202 C203 1.383(6) . ?
C107 C108 1.567(6) . ?
C107 C106 1.432(7) . ?
N202 C215 1.371(7) . ?
N202 C218 1.363(10) . ?
N202 C219 1.476(9) . ?
C7 C6 1.443(6) . ?
C6 C5 1.389(6) . ?
C216 C217 1.411(7) . ?
C216 C215 1.383(7) . ?
C109 C108 1.541(6) . ?
C109 C114 1.397(6) . ?
C109 C110 1.382(7) . ?
C205 C21 1.385(7) . ?
C203 H203 0.9500 . ?
C203 C204 1.395(7) . ?
C2 H2 0.9500 . ?
C2 C3 1.384(9) . ?
C106 C105 1.395(7) . ?
C114 H114 0.9500 . ?
C114 C113 1.402(8) . ?
C15 H15 0.9500 . ?
C113 H113 0.9500 . ?
C113 C112 1.377(10) . ?
C18 H18 0.9500 . ?
C18 C17 1.352(8) . ?
C210 H210 0.9500 . ?
C210 C211 1.413(8) . ?
C21 H21 0.9500 . ?
C21 C204 1.382(7) . ?
C204 H204 0.9500 . ?
C9 C14 1.365(10) . ?
C9 C10 1.406(9) . ?
C112 H112 0.9500 . ?
C112 C111 1.364(10) . ?
C214 H214 0.9500 . ?
C214 C213 1.386(8) . ?
C217 H217 0.9500 . ?
C217 C218 1.400(9) . ?
C17 H17 0.9500 . ?
C118 H118 0.9500 . ?
C118 C117 1.382(7) . ?
C211 H211 0.9500 . ?
C211 C212 1.399(10) . ?
C117 H117 0.9500 . ?
C4 H4 0.9500 . ?
C4 C3 1.376(9) . ?
C4 C5 1.377(8) . ?
C110 H110 0.9500 . ?
C110 C111 1.389(7) . ?
C212 H212 0.9500 . ?
C212 C213 1.359(10) . ?
C111 H111 0.9500 . ?
C119 H11A 0.9900 . ?
C119 H11B 0.9900 . ?
C119 C120 1.481(12) . ?
C215 H215 0.9500 . ?
C105 H105 0.9500 . ?
C105 C104 1.396(10) . ?
C102 H102 0.9500 . ?
C102 C103 1.356(9) . ?
C213 H213 0.9500 . ?
C218 H218 0.9500 . ?
C3 H3 0.9500 . ?
C14 H14 0.9500 . ?
C14 C13 1.459(11) . ?
C5 H5 0.9500 . ?
C13 H13 0.9500 . ?
C13 C12 1.371(14) . ?
C12 H12 0.9500 . ?
C12 C11 1.310(13) . ?
C10 H10 0.9500 . ?
C10 C11 1.364(8) . ?
C104 H104 0.9500 . ?
C104 C103 1.405(11) . ?
C103 H103 0.9500 . ?
C11 H11 0.9500 . ?
C220 H22A 0.9800 . ?
C220 H22B 0.9800 . ?
C220 H22C 0.9800 . ?
C220 C219 1.459(10) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C20 C19 1.465(11) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C219 H21A 0.9900 . ?
C219 H21B 0.9900 . ?
C120 H12A 0.9800 . ?
C120 H12B 0.9800 . ?
C120 H12C 0.9800 . ?
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
_geom_hbond_publ_flag
N1 H1 O1 0.88 2.01 2.872(5) 167.1 3_465 yes
N201 H201 O201 0.88 2.10 2.895(5) 149.1 3_565 yes
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
O201 C207 C205 C201 178.2(4) . . . . ?
O201 C207 C205 C21 -0.8(9) . . . . ?
O101 C107 C108 N101 -179.0(4) . . . . ?
O101 C107 C108 C116 62.1(5) . . . . ?
O101 C107 C108 C109 -62.0(5) . . . . ?
O101 C107 C106 C101 -177.7(5) . . . . ?
O101 C107 C106 C105 0.2(9) . . . . ?
O1 C7 C6 C1 177.5(5) . . . . ?
O1 C7 C6 C5 -1.6(10) . . . . ?
N102 C115 C116 C108 -178.3(4) . . . . ?
N102 C115 C116 C117 2.0(6) . . . . ?
N102 C118 C117 C116 0.3(7) . . . . ?
N101 C101 C106 C107 -5.4(5) . . . . ?
N101 C101 C106 C105 176.4(5) . . . . ?
N101 C101 C102 C103 -176.8(5) . . . . ?
N1 C1 C6 C7 -0.6(5) . . . . ?
N1 C1 C6 C5 178.6(5) . . . . ?
N1 C1 C2 C3 -175.7(5) . . . . ?
N1 C8 C16 C15 41.5(6) . . . . ?
N1 C8 C16 C17 -137.9(5) . . . . ?
N1 C8 C7 O1 -174.8(5) . . . . ?
N1 C8 C7 C6 6.4(5) . . . . ?
N1 C8 C9 C14 14.7(6) . . . . ?
N1 C8 C9 C10 -165.0(4) . . . . ?
N201 C201 C202 C203 -177.6(4) . . . . ?
N201 C201 C205 C207 -2.4(5) . . . . ?
N201 C201 C205 C21 176.7(4) . . . . ?
N201 C208 C207 O201 -174.7(4) . . . . ?
N201 C208 C207 C205 6.1(4) . . . . ?
N201 C208 C209 C210 58.5(5) . . . . ?
N201 C208 C209 C214 -122.8(4) . . . . ?
N201 C208 C216 C217 39.8(7) . . . . ?
N201 C208 C216 C215 -142.0(5) . . . . ?
C201 N201 C208 C207 -7.7(4) . . . . ?
C201 N201 C208 C209 -124.3(4) . . . . ?
C201 N201 C208 C216 107.5(4) . . . . ?
C201 C202 C203 C204 0.4(7) . . . . ?
C201 C205 C21 C204 1.6(8) . . . . ?
C1 N1 C8 C16 107.3(4) . . . . ?
C1 N1 C8 C7 -7.1(5) . . . . ?
C1 N1 C8 C9 -126.5(4) . . . . ?
C1 C6 C5 C4 -3.1(9) . . . . ?
C1 C2 C3 C4 -2.0(9) . . . . ?
N2 C18 C17 C16 -0.3(6) . . . . ?
C101 N101 C108 C116 113.0(4) . . . . ?
C101 N101 C108 C107 -3.9(4) . . . . ?
C101 N101 C108 C109 -118.5(4) . . . . ?
C101 C106 C105 C104 1.7(8) . . . . ?
C101 C102 C103 C104 0.3(9) . . . . ?
C208 N201 C201 C202 -174.6(4) . . . . ?
C208 N201 C201 C205 6.8(5) . . . . ?
C208 C207 C205 C201 -2.6(5) . . . . ?
C208 C207 C205 C21 178.4(5) . . . . ?
C208 C209 C210 C211 179.0(4) . . . . ?
C208 C209 C214 C213 -179.0(4) . . . . ?
C208 C216 C217 C218 -178.4(5) . . . . ?
C208 C216 C215 N202 179.5(5) . . . . ?
C115 N102 C118 C117 1.0(7) . . . . ?
C115 N102 C119 C120 93.5(9) . . . . ?
C115 C116 C108 N101 22.4(6) . . . . ?
C115 C116 C108 C107 134.8(5) . . . . ?
C115 C116 C108 C109 -104.6(5) . . . . ?
C115 C116 C117 C118 -1.4(6) . . . . ?
C8 N1 C1 C6 5.2(5) . . . . ?
C8 N1 C1 C2 -176.5(4) . . . . ?
C8 C16 C15 N2 178.9(4) . . . . ?
C8 C16 C17 C18 -179.3(5) . . . . ?
C8 C7 C6 C1 -3.8(5) . . . . ?
C8 C7 C6 C5 177.1(6) . . . . ?
C8 C9 C14 C13 -179.1(5) . . . . ?
C8 C9 C10 C11 179.9(5) . . . . ?
C207 C208 C209 C210 -52.4(5) . . . . ?
C207 C208 C209 C214 126.4(4) . . . . ?
C207 C208 C216 C217 150.4(5) . . . . ?
C207 C208 C216 C215 -31.5(6) . . . . ?
C207 C205 C21 C204 -179.5(5) . . . . ?
C209 C208 C207 O201 -58.0(5) . . . . ?
C209 C208 C207 C205 122.8(4) . . . . ?
C209 C208 C216 C217 -86.2(6) . . . . ?
C209 C208 C216 C215 91.9(6) . . . . ?
C209 C210 C211 C212 0.5(8) . . . . ?
C209 C214 C213 C212 -0.6(8) . . . . ?
C16 C8 C7 O1 69.2(6) . . . . ?
C16 C8 C7 C6 -109.6(4) . . . . ?
C16 C8 C9 C14 139.5(5) . . . . ?
C16 C8 C9 C10 -40.2(6) . . . . ?
C202 C201 C205 C207 178.9(4) . . . . ?
C202 C201 C205 C21 -2.0(7) . . . . ?
C202 C203 C204 C21 -0.7(8) . . . . ?
C107 C106 C105 C104 -176.0(5) . . . . ?
C7 C8 C16 C15 151.9(4) . . . . ?
C7 C8 C16 C17 -27.6(6) . . . . ?
C7 C8 C9 C14 -98.7(6) . . . . ?
C7 C8 C9 C10 81.6(5) . . . . ?
C7 C6 C5 C4 175.8(6) . . . . ?
C6 C1 C2 C3 2.4(7) . . . . ?
C216 C208 C207 O201 67.9(5) . . . . ?
C216 C208 C207 C205 -111.3(4) . . . . ?
C216 C208 C209 C210 -174.9(4) . . . . ?
C216 C208 C209 C214 3.9(6) . . . . ?
C216 C217 C218 N202 -3.2(9) . . . . ?
C109 C114 C113 C112 1.4(8) . . . . ?
C109 C110 C111 C112 0.2(8) . . . . ?
C108 N101 C101 C106 6.0(5) . . . . ?
C108 N101 C101 C102 -177.5(5) . . . . ?
C108 C116 C117 C118 179.0(5) . . . . ?
C108 C107 C106 C101 2.7(5) . . . . ?
C108 C107 C106 C105 -179.3(5) . . . . ?
C108 C109 C114 C113 -177.0(4) . . . . ?
C108 C109 C110 C111 176.3(4) . . . . ?
C205 C201 C202 C203 1.0(6) . . . . ?
C205 C21 C204 C203 -0.3(8) . . . . ?
C2 C1 C6 C7 -179.0(4) . . . . ?
C2 C1 C6 C5 0.1(7) . . . . ?
C106 C101 C102 C103 -0.7(8) . . . . ?
C106 C107 C108 N101 0.6(4) . . . . ?
C106 C107 C108 C116 -118.3(4) . . . . ?
C106 C107 C108 C109 117.5(4) . . . . ?
C106 C105 C104 C103 -2.1(10) . . . . ?
C114 C109 C108 N101 -158.3(4) . . . . ?
C114 C109 C108 C116 -30.6(6) . . . . ?
C114 C109 C108 C107 90.9(5) . . . . ?
C114 C109 C110 C111 0.6(7) . . . . ?
C114 C113 C112 C111 -0.6(9) . . . . ?
C15 N2 C18 C17 -0.7(6) . . . . ?
C15 N2 C19 C20 -70.4(8) . . . . ?
C15 C16 C17 C18 1.1(6) . . . . ?
C113 C112 C111 C110 -0.2(9) . . . . ?
C18 N2 C15 C16 1.4(6) . . . . ?
C18 N2 C19 C20 107.1(7) . . . . ?
C210 C209 C214 C213 -0.2(7) . . . . ?
C210 C211 C212 C213 -1.3(8) . . . . ?
C9 C8 C16 C15 -84.2(6) . . . . ?
C9 C8 C16 C17 96.3(6) . . . . ?
C9 C8 C7 O1 -55.2(7) . . . . ?
C9 C8 C7 C6 126.0(5) . . . . ?
C9 C14 C13 C12 -0.9(10) . . . . ?
C9 C10 C11 C12 -0.8(9) . . . . ?
C214 C209 C210 C211 0.2(7) . . . . ?
C217 C216 C215 N202 -2.1(7) . . . . ?
C17 C16 C15 N2 -1.5(6) . . . . ?
C118 N102 C115 C116 -2.0(6) . . . . ?
C118 N102 C119 C120 -83.2(9) . . . . ?
C211 C212 C213 C214 1.3(8) . . . . ?
C117 C116 C108 N101 -158.0(5) . . . . ?
C117 C116 C108 C107 -45.6(6) . . . . ?
C117 C116 C108 C109 74.9(6) . . . . ?
C110 C109 C108 N101 26.2(5) . . . . ?
C110 C109 C108 C116 153.8(4) . . . . ?
C110 C109 C108 C107 -84.7(5) . . . . ?
C110 C109 C114 C113 -1.4(7) . . . . ?
C119 N102 C115 C116 -179.1(5) . . . . ?
C119 N102 C118 C117 178.2(6) . . . . ?
C215 N202 C218 C217 1.9(9) . . . . ?
C215 N202 C219 C220 -121.9(7) . . . . ?
C215 C216 C217 C218 3.2(7) . . . . ?
C105 C104 C103 C102 1.1(11) . . . . ?
C102 C101 C106 C107 177.8(4) . . . . ?
C102 C101 C106 C105 -0.3(7) . . . . ?
C218 N202 C215 C216 0.1(8) . . . . ?
C218 N202 C219 C220 63.4(11) . . . . ?
C3 C4 C5 C6 3.6(10) . . . . ?
C14 C9 C10 C11 0.2(8) . . . . ?
C14 C13 C12 C11 0.4(11) . . . . ?
C5 C4 C3 C2 -1.0(10) . . . . ?
C13 C12 C11 C10 0.5(11) . . . . ?
C10 C9 C14 C13 0.6(8) . . . . ?
C19 N2 C15 C16 179.3(5) . . . . ?
C19 N2 C18 C17 -178.5(6) . . . . ?
C219 N202 C215 C216 -175.4(6) . . . . ?
C219 N202 C218 C217 177.4(7) . . . . ?
