#------------------------------------------------------------------------------
#$Date: 2022-02-04 21:54:10 +0200 (Fri, 04 Feb 2022) $
#$Revision: 272718 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/11/7061157.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_7061157
loop_
_publ_author_name
'Guo, Liping'
'Guo, Changjia'
'Peng, Shuqi'
'Song, Renyuan'
_publ_section_title
;
 Synthesis, structure, and coordination chemistry of a neutral
 pyrrolyl-functionalized amidinate ligand
;
_journal_issue                   5
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2465
_journal_page_last               2471
_journal_paper_doi               10.1039/D1NJ05548H
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety         'C31 H35 N3'
_chemical_formula_sum            'C31 H35 N3'
_chemical_formula_weight         449.62
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2021-12-11
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2021-12-15 deposited with the CCDC.	2021-12-20 downloaded from the CCDC.
;
_cell_angle_alpha                99.7440(10)
_cell_angle_beta                 97.5900(10)
_cell_angle_gamma                96.8580(10)
_cell_formula_units_Z            2
_cell_length_a                   9.2544(10)
_cell_length_b                   9.5728(11)
_cell_length_c                   15.8225(17)
_cell_measurement_reflns_used    5296
_cell_measurement_temperature    298.15
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      2.24
_cell_volume                     1354.9(3)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'Bruker SMART APEX II diffractrometer'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_diffrn_ambient_temperature      298.15
_diffrn_detector                 'CCD area detector'
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0220
_diffrn_reflns_av_unetI/netI     0.0303
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11666
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.510
_diffrn_reflns_theta_min         1.322
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_target            Mo
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.065
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6777
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0789 before and 0.0613 after correction.
The Ratio of minimum to maximum transmission is 0.9089.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.102
_exptl_crystal_description       block
_exptl_crystal_F_000             484
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.152
_refine_diff_density_min         -0.142
_refine_diff_density_rms         0.027
_refine_ls_extinction_coef       0.013(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     339
_refine_ls_number_reflns         5944
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0641
_refine_ls_R_factor_gt           0.0446
_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)+(0.0620P)²+0.1461P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1187
_refine_ls_wR_factor_ref         0.1318
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4324
_reflns_number_total             5944
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1nj05548h2.cif
_cod_data_source_block           hl
_cod_depositor_comments
'Adding full bibliography for 7061153--7061161.cif.'
_cod_database_code               7061157
_shelx_shelxl_version_number     2018/3
_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   0.987
_shelx_estimated_absorpt_t_min   0.985
_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. Others
 Sof(H29A)=Sof(C31A)=Sof(H31D)=Sof(H31E)=Sof(H31F)=Sof(C30A)=Sof(H30D)=
 Sof(H30E)=Sof(H30F)=1-FVAR(1)
 Sof(H29)=Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(H30C)=Sof(C31)=Sof(H31A)=Sof(H31B)=
 Sof(H31C)=FVAR(1)
3.a Ternary CH refined with riding coordinates:
 C26(H26), C29(H29), C29(H29A)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C8(H8), C9(H9), C10(H10), C11(H11), C15(H15), C16(H16),
 C17(H17), C18(H18), C19(H19), C22(H22), C23(H23), C24(H24)
3.c Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C),
 C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C31A(H31D,H31E,H31F), C30A(H30D,H30E,
 H30F)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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_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 0.58936(17) 1.0107(2) 0.18594(11) 0.0700(4) Uani 1 1 d . . . . .
C2 C 0.6701(2) 0.9012(3) 0.19076(13) 0.0874(6) Uani 1 1 d . . . . .
H2 H 0.764202 0.908993 0.221839 0.105 Uiso 1 1 calc R U . . .
C3 C 0.5876(2) 0.7754(2) 0.14116(14) 0.0871(6) Uani 1 1 d . . . . .
H3 H 0.617526 0.685359 0.133972 0.105 Uiso 1 1 calc R U . . .
C4 C 0.45731(19) 0.80627(18) 0.10538(11) 0.0690(4) Uani 1 1 d . . . . .
C5 C 0.6201(2) 1.1649(2) 0.22676(15) 0.1021(7) Uani 1 1 d . . . . .
H5A H 0.611610 1.222017 0.182452 0.153 Uiso 1 1 calc R U . . .
H5B H 0.718099 1.186258 0.258907 0.153 Uiso 1 1 calc R U . . .
H5C H 0.550488 1.186214 0.265303 0.153 Uiso 1 1 calc R U . . .
C6 C 0.3319(2) 0.7148(2) 0.04533(15) 0.0970(6) Uani 1 1 d . . . . .
H6A H 0.242353 0.725100 0.068671 0.146 Uiso 1 1 calc R U . . .
H6B H 0.347823 0.616495 0.038596 0.146 Uiso 1 1 calc R U . . .
H6C H 0.324499 0.743571 -0.010151 0.146 Uiso 1 1 calc R U . . .
C7 C 0.33225(14) 1.02277(14) 0.11793(8) 0.0508(3) Uani 1 1 d . . . . .
C8 C 0.30871(18) 1.08794(17) 0.04694(9) 0.0648(4) Uani 1 1 d . . . . .
H8 H 0.378839 1.091503 0.010038 0.078 Uiso 1 1 calc R U . . .
C9 C 0.18262(19) 1.14760(17) 0.03029(10) 0.0682(4) Uani 1 1 d . . . . .
H9 H 0.168655 1.194247 -0.016508 0.082 Uiso 1 1 calc R U . . .
C10 C 0.07743(17) 1.13773(15) 0.08338(9) 0.0598(4) Uani 1 1 d . . . . .
H10 H -0.009270 1.175634 0.071217 0.072 Uiso 1 1 calc R U . . .
C11 C 0.09828(14) 1.07242(14) 0.15454(8) 0.0512(3) Uani 1 1 d . . . . .
H11 H 0.025320 1.065571 0.189427 0.061 Uiso 1 1 calc R U . . .
C12 C 0.22800(13) 1.01693(13) 0.17416(8) 0.0448(3) Uani 1 1 d . . . . .
C13 C 0.18595(12) 0.94164(13) 0.31550(8) 0.0425(3) Uani 1 1 d . . . . .
C14 C 0.12020(13) 1.06684(13) 0.35362(8) 0.0446(3) Uani 1 1 d . . . . .
C15 C 0.18108(15) 1.20661(14) 0.35334(9) 0.0530(3) Uani 1 1 d . . . . .
H15 H 0.262814 1.223417 0.326065 0.064 Uiso 1 1 calc R U . . .
C16 C 0.12106(19) 1.32057(16) 0.39326(10) 0.0673(4) Uani 1 1 d . . . . .
H16 H 0.161776 1.413925 0.392551 0.081 Uiso 1 1 calc R U . . .
C17 C 0.0005(2) 1.29574(18) 0.43425(11) 0.0759(5) Uani 1 1 d . . . . .
H17 H -0.039907 1.372587 0.461259 0.091 Uiso 1 1 calc R U . . .
C18 C -0.06026(19) 1.15811(18) 0.43538(11) 0.0726(4) Uani 1 1 d . . . . .
H18 H -0.141224 1.141951 0.463390 0.087 Uiso 1 1 calc R U . . .
C19 C -0.00139(15) 1.04424(15) 0.39512(9) 0.0555(3) Uani 1 1 d . . . . .
H19 H -0.043355 0.951207 0.395663 0.067 Uiso 1 1 calc R U . . .
C20 C 0.24064(14) 0.71045(13) 0.31470(8) 0.0475(3) Uani 1 1 d . . . . .
C21 C 0.38219(15) 0.68903(15) 0.34913(10) 0.0568(3) Uani 1 1 d . . . . .
C22 C 0.43608(18) 0.56808(18) 0.31122(12) 0.0706(4) Uani 1 1 d . . . . .
H22 H 0.529811 0.551888 0.332806 0.085 Uiso 1 1 calc R U . . .
C23 C 0.35344(19) 0.47183(17) 0.24238(12) 0.0749(5) Uani 1 1 d . . . . .
H23 H 0.392304 0.392624 0.217074 0.090 Uiso 1 1 calc R U . . .
C24 C 0.21338(18) 0.49263(16) 0.21093(11) 0.0679(4) Uani 1 1 d . . . . .
H24 H 0.157973 0.426005 0.164970 0.081 Uiso 1 1 calc R U . . .
C25 C 0.15307(15) 0.61056(14) 0.24618(9) 0.0539(3) Uani 1 1 d . . . . .
C26 C 0.46999(18) 0.79277(19) 0.42734(11) 0.0724(4) Uani 1 1 d . . . . .
H26 H 0.427792 0.882363 0.431153 0.087 Uiso 1 1 calc R U . . .
C27 C 0.6320(2) 0.8288(3) 0.42134(14) 0.1093(8) Uani 1 1 d . . . . .
H27A H 0.678425 0.900987 0.470279 0.164 Uiso 1 1 calc R U . . .
H27B H 0.641679 0.863939 0.368718 0.164 Uiso 1 1 calc R U . . .
H27C H 0.678446 0.744323 0.421227 0.164 Uiso 1 1 calc R U . . .
C28 C 0.4522(2) 0.7371(3) 0.50967(13) 0.1038(7) Uani 1 1 d . . . . .
H28A H 0.349314 0.718199 0.513698 0.156 Uiso 1 1 calc R U . . .
H28B H 0.501207 0.807430 0.558870 0.156 Uiso 1 1 calc R U . . .
H28C H 0.494646 0.650239 0.508797 0.156 Uiso 1 1 calc R U . . .
C29 C -0.00497(16) 0.62879(16) 0.21513(10) 0.0637(4) Uani 1 1 d . . . . .
H29 H -0.004595 0.731089 0.214734 0.076 Uiso 0.772(17) 1 calc R U P A 1
H29A H -0.021408 0.727693 0.234192 0.076 Uiso 0.228(17) 1 calc R U P A 2
C30 C -0.0698(7) 0.5495(6) 0.1229(4) 0.1022(17) Uani 0.772(17) 1 d . . P A 1
H30A H -0.002265 0.569411 0.083846 0.153 Uiso 0.772(17) 1 calc R U P A 1
H30B H -0.161687 0.581136 0.104939 0.153 Uiso 0.772(17) 1 calc R U P A 1
H30C H -0.086147 0.448295 0.122018 0.153 Uiso 0.772(17) 1 calc R U P A 1
C31 C -0.1013(6) 0.5927(7) 0.2796(4) 0.0867(12) Uani 0.772(17) 1 d . . P A 1
H31A H -0.105729 0.492762 0.281947 0.130 Uiso 0.772(17) 1 calc R U P A 1
H31B H -0.198607 0.613448 0.262354 0.130 Uiso 0.772(17) 1 calc R U P A 1
H31C H -0.061201 0.648802 0.335863 0.130 Uiso 0.772(17) 1 calc R U P A 1
N1 N 0.45882(13) 0.95253(13) 0.13245(8) 0.0582(3) Uani 1 1 d . . . . .
N2 N 0.25913(12) 0.94951(13) 0.24519(7) 0.0512(3) Uani 1 1 d . . . . .
N3 N 0.18177(11) 0.83259(11) 0.35278(7) 0.0477(3) Uani 1 1 d . . . . .
H2A H 0.3187(15) 0.8883(15) 0.2366(9) 0.053(4) Uiso 1 1 d . . . . .
C31A C -0.116(2) 0.519(4) 0.250(2) 0.138(10) Uani 0.228(17) 1 d . . P A 2
H31D H -0.107175 0.422804 0.225058 0.208 Uiso 0.228(17) 1 calc R U P A 2
H31E H -0.215626 0.536453 0.234162 0.208 Uiso 0.228(17) 1 calc R U P A 2
H31F H -0.093572 0.532824 0.312213 0.208 Uiso 0.228(17) 1 calc R U P A 2
C30A C -0.035(3) 0.589(4) 0.1212(14) 0.173(12) Uani 0.228(17) 1 d . . P A 2
H30D H 0.019762 0.658491 0.096203 0.260 Uiso 0.228(17) 1 calc R U P A 2
H30E H -0.138731 0.585679 0.101916 0.260 Uiso 0.228(17) 1 calc R U P A 2
H30F H -0.007286 0.496435 0.103457 0.260 Uiso 0.228(17) 1 calc R U P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.0061 0.0033 '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 C5 131.89(18) . . ?
C2 C1 N1 106.43(17) . . ?
N1 C1 C5 121.68(16) . . ?
C1 C2 H2 125.7 . . ?
C1 C2 C3 108.54(17) . . ?
C3 C2 H2 125.7 . . ?
C2 C3 H3 125.7 . . ?
C4 C3 C2 108.69(17) . . ?
C4 C3 H3 125.7 . . ?
C3 C4 C6 131.18(18) . . ?
C3 C4 N1 106.62(17) . . ?
N1 C4 C6 122.14(15) . . ?
C1 C5 H5A 109.5 . . ?
C1 C5 H5B 109.5 . . ?
C1 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 C12 120.38(13) . . ?
C8 C7 N1 120.75(12) . . ?
C12 C7 N1 118.76(11) . . ?
C7 C8 H8 119.7 . . ?
C9 C8 C7 120.58(13) . . ?
C9 C8 H8 119.7 . . ?
C8 C9 H9 120.3 . . ?
C10 C9 C8 119.37(13) . . ?
C10 C9 H9 120.3 . . ?
C9 C10 H10 119.5 . . ?
C9 C10 C11 121.05(14) . . ?
C11 C10 H10 119.5 . . ?
C10 C11 H11 119.9 . . ?
C10 C11 C12 120.13(13) . . ?
C12 C11 H11 119.9 . . ?
C7 C12 N2 117.40(11) . . ?
C11 C12 C7 118.41(12) . . ?
C11 C12 N2 124.14(11) . . ?
N2 C13 C14 119.47(11) . . ?
N3 C13 C14 118.42(11) . . ?
N3 C13 N2 121.93(11) . . ?
C15 C14 C13 122.08(11) . . ?
C19 C14 C13 119.00(11) . . ?
C19 C14 C15 118.83(12) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 C14 120.40(13) . . ?
C16 C15 H15 119.8 . . ?
C15 C16 H16 120.1 . . ?
C15 C16 C17 119.83(14) . . ?
C17 C16 H16 120.1 . . ?
C16 C17 H17 119.8 . . ?
C18 C17 C16 120.34(14) . . ?
C18 C17 H17 119.8 . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C19 120.00(14) . . ?
C19 C18 H18 120.0 . . ?
C14 C19 H19 119.7 . . ?
C18 C19 C14 120.61(14) . . ?
C18 C19 H19 119.7 . . ?
C21 C20 C25 121.46(12) . . ?
C21 C20 N3 119.16(12) . . ?
C25 C20 N3 119.31(11) . . ?
C20 C21 C26 120.42(13) . . ?
C22 C21 C20 117.86(14) . . ?
C22 C21 C26 121.68(14) . . ?
C21 C22 H22 119.4 . . ?
C23 C22 C21 121.27(14) . . ?
C23 C22 H22 119.4 . . ?
C22 C23 H23 120.0 . . ?
C24 C23 C22 120.06(14) . . ?
C24 C23 H23 120.0 . . ?
C23 C24 H24 119.3 . . ?
C23 C24 C25 121.46(15) . . ?
C25 C24 H24 119.3 . . ?
C20 C25 C29 120.69(12) . . ?
C24 C25 C20 117.84(13) . . ?
C24 C25 C29 121.41(13) . . ?
C21 C26 H26 107.2 . . ?
C27 C26 C21 114.12(15) . . ?
C27 C26 H26 107.2 . . ?
C28 C26 C21 110.43(15) . . ?
C28 C26 H26 107.2 . . ?
C28 C26 C27 110.38(15) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C25 C29 H29 106.4 . . ?
C25 C29 H29A 110.7 . . ?
C25 C29 C30 115.4(2) . . ?
C25 C29 C31A 109.9(8) . . ?
C30 C29 H29 106.4 . . ?
C31 C29 C25 110.1(2) . . ?
C31 C29 H29 106.4 . . ?
C31 C29 C30 111.5(3) . . ?
C31A C29 H29A 110.7 . . ?
C30A C29 C25 109.1(9) . . ?
C30A C29 H29A 110.7 . . ?
C30A C29 C31A 105.6(13) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C1 N1 C4 109.71(14) . . ?
C1 N1 C7 126.11(13) . . ?
C4 N1 C7 123.35(13) . . ?
C12 N2 H2A 112.8(9) . . ?
C13 N2 C12 130.00(11) . . ?
C13 N2 H2A 115.3(9) . . ?
C13 N3 C20 118.51(10) . . ?
C29 C31A H31D 109.5 . . ?
C29 C31A H31E 109.5 . . ?
C29 C31A H31F 109.5 . . ?
H31D C31A H31E 109.5 . . ?
H31D C31A H31F 109.5 . . ?
H31E C31A H31F 109.5 . . ?
C29 C30A H30D 109.5 . . ?
C29 C30A H30E 109.5 . . ?
C29 C30A H30F 109.5 . . ?
H30D C30A H30E 109.5 . . ?
H30D C30A H30F 109.5 . . ?
H30E C30A H30F 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
C1 C2 1.365(2) . ?
C1 C5 1.485(3) . ?
C1 N1 1.377(2) . ?
C2 H2 0.9300 . ?
C2 C3 1.396(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.350(2) . ?
C4 C6 1.483(3) . ?
C4 N1 1.391(2) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 C8 1.3796(19) . ?
C7 C12 1.3986(17) . ?
C7 N1 1.4304(17) . ?
C8 H8 0.9300 . ?
C8 C9 1.373(2) . ?
C9 H9 0.9300 . ?
C9 C10 1.372(2) . ?
C10 H10 0.9300 . ?
C10 C11 1.3805(19) . ?
C11 H11 0.9300 . ?
C11 C12 1.3890(18) . ?
C12 N2 1.4024(16) . ?
C13 C14 1.4822(17) . ?
C13 N2 1.3846(15) . ?
C13 N3 1.2823(15) . ?
C14 C15 1.3893(18) . ?
C14 C19 1.3889(18) . ?
C15 H15 0.9300 . ?
C15 C16 1.379(2) . ?
C16 H16 0.9300 . ?
C16 C17 1.379(2) . ?
C17 H17 0.9300 . ?
C17 C18 1.373(2) . ?
C18 H18 0.9300 . ?
C18 C19 1.375(2) . ?
C19 H19 0.9300 . ?
C20 C21 1.4029(19) . ?
C20 C25 1.4066(19) . ?
C20 N3 1.4238(16) . ?
C21 C22 1.390(2) . ?
C21 C26 1.518(2) . ?
C22 H22 0.9300 . ?
C22 C23 1.376(2) . ?
C23 H23 0.9300 . ?
C23 C24 1.376(2) . ?
C24 H24 0.9300 . ?
C24 C25 1.3844(19) . ?
C25 C29 1.520(2) . ?
C26 H26 0.9800 . ?
C26 C27 1.517(2) . ?
C26 C28 1.510(3) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29 0.9800 . ?
C29 H29A 0.9800 . ?
C29 C30 1.534(5) . ?
C29 C31 1.497(6) . ?
C29 C31A 1.600(19) . ?
C29 C30A 1.45(2) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
N2 H2A 0.858(14) . ?
C31A H31D 0.9600 . ?
C31A H31E 0.9600 . ?
C31A H31F 0.9600 . ?
C30A H30D 0.9600 . ?
C30A H30E 0.9600 . ?
C30A H30F 0.9600 . ?
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 0.4(2) . . . . ?
C2 C1 N1 C4 1.15(16) . . . . ?
C2 C1 N1 C7 170.94(13) . . . . ?
C2 C3 C4 C6 177.68(18) . . . . ?
C2 C3 C4 N1 0.34(19) . . . . ?
C3 C4 N1 C1 -0.93(16) . . . . ?
C3 C4 N1 C7 -171.06(13) . . . . ?
C5 C1 C2 C3 178.40(18) . . . . ?
C5 C1 N1 C4 -178.26(15) . . . . ?
C5 C1 N1 C7 -8.5(2) . . . . ?
C6 C4 N1 C1 -178.56(15) . . . . ?
C6 C4 N1 C7 11.3(2) . . . . ?
C7 C8 C9 C10 -2.2(2) . . . . ?
C7 C12 N2 C13 172.08(13) . . . . ?
C8 C7 C12 C11 2.8(2) . . . . ?
C8 C7 C12 N2 -179.80(13) . . . . ?
C8 C7 N1 C1 96.49(17) . . . . ?
C8 C7 N1 C4 -95.03(17) . . . . ?
C8 C9 C10 C11 1.9(2) . . . . ?
C9 C10 C11 C12 0.8(2) . . . . ?
C10 C11 C12 C7 -3.10(19) . . . . ?
C10 C11 C12 N2 179.68(12) . . . . ?
C11 C12 N2 C13 -10.7(2) . . . . ?
C12 C7 C8 C9 -0.2(2) . . . . ?
C12 C7 N1 C1 -87.27(17) . . . . ?
C12 C7 N1 C4 81.20(17) . . . . ?
C13 C14 C15 C16 -176.75(13) . . . . ?
C13 C14 C19 C18 176.39(13) . . . . ?
C14 C13 N2 C12 -36.74(19) . . . . ?
C14 C13 N3 C20 178.02(11) . . . . ?
C14 C15 C16 C17 0.5(2) . . . . ?
C15 C14 C19 C18 -0.2(2) . . . . ?
C15 C16 C17 C18 -0.1(3) . . . . ?
C16 C17 C18 C19 -0.4(3) . . . . ?
C17 C18 C19 C14 0.5(2) . . . . ?
C19 C14 C15 C16 -0.3(2) . . . . ?
C20 C21 C22 C23 -0.3(2) . . . . ?
C20 C21 C26 C27 -138.65(16) . . . . ?
C20 C21 C26 C28 96.33(17) . . . . ?
C20 C25 C29 C30 158.8(3) . . . . ?
C20 C25 C29 C31 -73.8(3) . . . . ?
C20 C25 C29 C31A -103.9(19) . . . . ?
C20 C25 C29 C30A 140.7(16) . . . . ?
C21 C20 C25 C24 -2.7(2) . . . . ?
C21 C20 C25 C29 174.48(13) . . . . ?
C21 C20 N3 C13 100.27(14) . . . . ?
C21 C22 C23 C24 -1.4(3) . . . . ?
C22 C21 C26 C27 43.6(2) . . . . ?
C22 C21 C26 C28 -81.43(19) . . . . ?
C22 C23 C24 C25 1.0(3) . . . . ?
C23 C24 C25 C20 1.0(2) . . . . ?
C23 C24 C25 C29 -176.18(15) . . . . ?
C24 C25 C29 C30 -24.1(4) . . . . ?
C24 C25 C29 C31 103.3(3) . . . . ?
C24 C25 C29 C31A 73.2(19) . . . . ?
C24 C25 C29 C30A -42.2(16) . . . . ?
C25 C20 C21 C22 2.4(2) . . . . ?
C25 C20 C21 C26 -175.47(13) . . . . ?
C25 C20 N3 C13 -82.71(15) . . . . ?
C26 C21 C22 C23 177.54(15) . . . . ?
N1 C1 C2 C3 -0.92(18) . . . . ?
N1 C7 C8 C9 175.99(14) . . . . ?
N1 C7 C12 C11 -173.45(12) . . . . ?
N1 C7 C12 N2 3.95(18) . . . . ?
N2 C13 C14 C15 -31.35(18) . . . . ?
N2 C13 C14 C19 152.22(12) . . . . ?
N2 C13 N3 C20 -6.85(18) . . . . ?
N3 C13 C14 C15 143.91(13) . . . . ?
N3 C13 C14 C19 -32.52(17) . . . . ?
N3 C13 N2 C12 148.18(13) . . . . ?
N3 C20 C21 C22 179.32(12) . . . . ?
N3 C20 C21 C26 1.48(19) . . . . ?
N3 C20 C25 C24 -179.67(12) . . . . ?
N3 C20 C25 C29 -2.47(19) . . . . ?
