#------------------------------------------------------------------------------
#$Date: 2020-10-04 06:40:23 +0300 (Sun, 04 Oct 2020) $
#$Revision: 257150 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/03/87/4038794.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_4038794
loop_
_publ_author_name
'Selby, Joshua'
'Holzapfel, Marco'
'Lombe, Blaise Kimbadi'
'Schmidt, David'
'Krause, Ana-Maria'
'Würthner, Frank'
'Bringmann, Gerhard'
'Lambert, Christoph'
_publ_section_title
;
 Chiroptical Properties of Indolenine Squaraines with a Stereogenic Center
 at Close Proximity.
;
_journal_issue                   19
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              12227
_journal_page_last               12242
_journal_paper_doi               10.1021/acs.joc.0c01422
_journal_volume                  85
_journal_year                    2020
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C41 H48 N4 O'
_chemical_formula_sum            'C41 H48 N4 O'
_chemical_formula_weight         612.83
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 109.467(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.5152(11)
_cell_length_b                   8.1909(7)
_cell_length_c                   18.3478(16)
_cell_measurement_reflns_used    9684
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      72.52
_cell_measurement_theta_min      2.55
_cell_volume                     1773.3(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  Bruker-Kappa-D8Quest_PhotonII
_diffrn_measurement_method       omega_and_phi_scan
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0242
_diffrn_reflns_av_unetI/netI     0.0182
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            37269
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.493
_diffrn_reflns_theta_min         2.554
_diffrn_source                   Cu/K(alpha)_ImuS_Microsource
_exptl_absorpt_coefficient_mu    0.532
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.6784
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Bruker-SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.148
_exptl_crystal_description       block
_exptl_crystal_F_000             660
_exptl_crystal_size_max          0.239
_exptl_crystal_size_mid          0.182
_exptl_crystal_size_min          0.094
_refine_diff_density_max         0.594
_refine_diff_density_min         -0.231
_refine_diff_density_rms         0.040
_refine_ls_abs_structure_details
;
 Flack x determined using 3053 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.00(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     421
_refine_ls_number_reflns         6912
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0397
_refine_ls_R_factor_gt           0.0392
_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)+(0.0619P)²+0.5604P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1034
_refine_ls_wR_factor_ref         0.1041
_reflns_Friedel_coverage         0.829
_reflns_Friedel_fraction_full    0.967
_reflns_Friedel_fraction_max     0.960
_reflns_number_gt                6826
_reflns_number_total             6912
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            jo0c01422_si_003.cif
_cod_data_source_block           JFS0715
_cod_depositor_comments
'Adding full bibliography for 4038793--4038794.cif.'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4038794
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.40425(17) 0.4891(3) 0.33861(12) 0.0198(4) Uani 1 1 d . . . . .
C2 C 0.50607(17) 0.4844(3) 0.31728(12) 0.0199(4) Uani 1 1 d . . . . .
C3 C 0.44393(17) 0.5130(3) 0.23692(12) 0.0204(4) Uani 1 1 d . . . . .
C4 C 0.33683(17) 0.5244(3) 0.25570(11) 0.0214(4) Uani 1 1 d . . . . .
C5 C 0.48753(17) 0.5197(3) 0.17567(12) 0.0202(4) Uani 1 1 d . . . . .
H5 H 0.567344 0.505655 0.191114 0.024 Uiso 1 1 calc R U . . .
C6 C 0.43589(17) 0.5428(3) 0.09704(12) 0.0197(4) Uani 1 1 d . . . . .
C7 C 0.31132(16) 0.5695(3) 0.04964(11) 0.0193(4) Uani 1 1 d . . . . .
C8 C 0.31718(17) 0.5833(3) -0.03172(11) 0.0206(4) Uani 1 1 d . . . . .
C9 C 0.23331(18) 0.6029(3) -0.10289(12) 0.0234(4) Uani 1 1 d . . . . .
H9 H 0.156164 0.612327 -0.106234 0.028 Uiso 1 1 calc R U . . .
C10 C 0.26324(19) 0.6087(3) -0.16965(12) 0.0261(5) Uani 1 1 d . . . . .
H10 H 0.206229 0.622525 -0.218640 0.031 Uiso 1 1 calc R U . . .
C11 C 0.37611(19) 0.5942(3) -0.16477(12) 0.0266(5) Uani 1 1 d . . . . .
H11 H 0.395119 0.598615 -0.210724 0.032 Uiso 1 1 calc R U . . .
C12 C 0.46184(18) 0.5734(3) -0.09402(12) 0.0244(4) Uani 1 1 d . . . . .
H12 H 0.538997 0.563873 -0.090635 0.029 Uiso 1 1 calc R U . . .
C13 C 0.42963(17) 0.5673(3) -0.02850(12) 0.0207(4) Uani 1 1 d . . . . .
C14 C 0.39499(17) 0.4605(3) 0.41058(12) 0.0232(4) Uani 1 1 d . . . . .
H14 H 0.465804 0.444247 0.450219 0.028 Uiso 1 1 calc R U . . .
C15 C 0.30161(18) 0.4508(3) 0.43666(12) 0.0236(4) Uani 1 1 d . . . . .
C16 C 0.17613(17) 0.4796(3) 0.39501(12) 0.0237(4) Uani 1 1 d . . . . .
C17 C 0.12829(19) 0.4543(3) 0.45993(13) 0.0261(5) Uani 1 1 d . . . . .
C18 C 0.21417(19) 0.4146(3) 0.52671(14) 0.0288(5) Uani 1 1 d . . . . .
C19 C 0.1968(2) 0.3837(4) 0.59641(14) 0.0367(6) Uani 1 1 d . . . . .
H19 H 0.257493 0.355618 0.641812 0.044 Uiso 1 1 calc R U . . .
C20 C 0.0861(2) 0.3961(4) 0.59625(15) 0.0403(6) Uani 1 1 d . . . . .
H20 H 0.070544 0.378609 0.642931 0.048 Uiso 1 1 calc R U . . .
C21 C -0.0019(2) 0.4332(4) 0.52950(15) 0.0373(6) Uani 1 1 d . . . . .
H21 H -0.077120 0.438625 0.530693 0.045 Uiso 1 1 calc R U . . .
C22 C 0.0182(2) 0.4628(4) 0.46040(14) 0.0337(5) Uani 1 1 d . . . . .
H22 H -0.042527 0.488415 0.414560 0.040 Uiso 1 1 calc R U . . .
C23 C 0.24167(18) 0.4171(3) 0.05597(12) 0.0241(4) Uani 1 1 d . . . . .
H23A H 0.279127 0.318603 0.046029 0.036 Uiso 1 1 calc R U . . .
H23B H 0.165352 0.424817 0.017840 0.036 Uiso 1 1 calc R U . . .
H23C H 0.236475 0.411359 0.108031 0.036 Uiso 1 1 calc R U . . .
C24 C 0.26969(17) 0.7293(3) 0.07656(12) 0.0201(4) Uani 1 1 d . . . . .
H24A H 0.288879 0.724430 0.133407 0.024 Uiso 1 1 calc R U . . .
H24B H 0.312527 0.821542 0.064958 0.024 Uiso 1 1 calc R U . . .
C25 C 0.14317(19) 0.7665(3) 0.04081(14) 0.0299(5) Uani 1 1 d . . . . .
H25A H 0.123011 0.776636 -0.015954 0.036 Uiso 1 1 calc R U . . .
H25B H 0.098848 0.675121 0.051552 0.036 Uiso 1 1 calc R U . . .
C26 C 0.11262(19) 0.9242(3) 0.07338(15) 0.0338(5) Uani 1 1 d . . . . .
H26A H 0.032184 0.948559 0.047436 0.051 Uiso 1 1 calc R U . . .
H26B H 0.158721 1.013953 0.064662 0.051 Uiso 1 1 calc R U . . .
H26C H 0.127315 0.911462 0.128981 0.051 Uiso 1 1 calc R U . . .
C27 C 0.61943(17) 0.5004(3) 0.07178(12) 0.0220(4) Uani 1 1 d . . . . .
H27A H 0.635773 0.460355 0.025685 0.026 Uiso 1 1 calc R U . . .
H27B H 0.634636 0.409465 0.109411 0.026 Uiso 1 1 calc R U . . .
C28 C 0.70109(18) 0.6394(3) 0.10759(13) 0.0232(4) Uani 1 1 d . . . . .
H28A H 0.690119 0.675795 0.156057 0.028 Uiso 1 1 calc R U . . .
H28B H 0.685745 0.733138 0.071509 0.028 Uiso 1 1 calc R U . . .
C29 C 0.82335(18) 0.5807(3) 0.12470(13) 0.0276(5) Uani 1 1 d . . . . .
H29A H 0.835085 0.480247 0.156437 0.033 Uiso 1 1 calc R U . . .
H29B H 0.834634 0.552216 0.075328 0.033 Uiso 1 1 calc R U . . .
C30 C 0.9115(2) 0.7060(4) 0.16672(16) 0.0369(6) Uani 1 1 d . . . . .
H30A H 0.905235 0.801895 0.133606 0.055 Uiso 1 1 calc R U . . .
H30B H 0.987313 0.658497 0.179159 0.055 Uiso 1 1 calc R U . . .
H30C H 0.898796 0.738719 0.214575 0.055 Uiso 1 1 calc R U . . .
C31 C 0.1545(2) 0.6553(3) 0.36379(14) 0.0313(5) Uani 1 1 d . . . . .
H31A H 0.190039 0.732482 0.405687 0.047 Uiso 1 1 calc R U . . .
H31B H 0.072662 0.675719 0.343406 0.047 Uiso 1 1 calc R U . . .
H31C H 0.186864 0.669690 0.322396 0.047 Uiso 1 1 calc R U . . .
C32 C 0.1211(2) 0.3615(3) 0.32679(14) 0.0307(5) Uani 1 1 d . . . . .
H32A H 0.038614 0.383680 0.306327 0.037 Uiso 1 1 calc R U . . .
H32B H 0.152365 0.385265 0.284987 0.037 Uiso 1 1 calc R U . . .
C33 C 0.1387(2) 0.1817(3) 0.34717(15) 0.0356(5) Uani 1 1 d . . . . .
H33A H 0.107551 0.155680 0.388833 0.043 Uiso 1 1 calc R U . . .
H33B H 0.220748 0.156612 0.366185 0.043 Uiso 1 1 calc R U . . .
C34 C 0.0786(2) 0.0767(4) 0.27498(17) 0.0410(6) Uani 1 1 d . . . . .
H34A H 0.109106 0.103626 0.233704 0.062 Uiso 1 1 calc R U . . .
H34B H -0.002942 0.099300 0.257338 0.062 Uiso 1 1 calc R U . . .
H34C H 0.091627 -0.039169 0.288191 0.062 Uiso 1 1 calc R U . . .
C35 C 0.4238(2) 0.3654(3) 0.57053(13) 0.0278(5) Uani 1 1 d . . . . .
H35A H 0.476311 0.319485 0.545690 0.033 Uiso 1 1 calc R U . . .
H35B H 0.408816 0.279397 0.603806 0.033 Uiso 1 1 calc R U . . .
C36 C 0.4808(2) 0.5100(3) 0.62090(14) 0.0299(5) Uani 1 1 d . . . . .
H36A H 0.424067 0.571096 0.636889 0.036 Uiso 1 1 calc R U . . .
H36B H 0.512256 0.584795 0.590768 0.036 Uiso 1 1 calc R U . . .
C37 C 0.5761(2) 0.4512(3) 0.69267(15) 0.0357(6) Uani 1 1 d . . . . .
H37A H 0.545346 0.368925 0.719887 0.043 Uiso 1 1 calc R U . . .
H37B H 0.635198 0.397265 0.676264 0.043 Uiso 1 1 calc R U . . .
C38 C 0.6300(2) 0.5883(4) 0.74825(15) 0.0366(6) Uani 1 1 d . . . . .
H38A H 0.667936 0.664085 0.723516 0.055 Uiso 1 1 calc R U . . .
H38B H 0.685609 0.542773 0.794954 0.055 Uiso 1 1 calc R U . . .
H38C H 0.571239 0.646687 0.762199 0.055 Uiso 1 1 calc R U . . .
C39 C 0.62027(17) 0.4601(3) 0.35900(12) 0.0232(4) Uani 1 1 d . . . . .
C40 C 0.65735(18) 0.4444(3) 0.44093(13) 0.0300(5) Uani 1 1 d . . . . .
C41 C 0.70603(18) 0.4574(3) 0.32330(12) 0.0277(5) Uani 1 1 d . . . . .
N1 N 0.49860(14) 0.5418(2) 0.04864(10) 0.0201(4) Uani 1 1 d . . . . .
N2 N 0.31733(16) 0.4091(3) 0.51061(11) 0.0267(4) Uani 1 1 d . . . . .
N3 N 0.77536(17) 0.4555(4) 0.29519(12) 0.0399(6) Uani 1 1 d . . . . .
N4 N 0.68473(18) 0.4359(4) 0.50706(12) 0.0454(6) Uani 1 1 d . . . . .
O1 O 0.23779(12) 0.5524(2) 0.21949(8) 0.0292(4) 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'
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
C14 C1 C2 127.79(19) . . ?
C14 C1 C4 143.33(19) . . ?
C2 C1 C4 88.82(16) . . ?
C39 C2 C3 133.79(19) . . ?
C39 C2 C1 133.42(19) . . ?
C3 C2 C1 92.79(16) . . ?
C5 C3 C2 127.22(19) . . ?
C5 C3 C4 143.12(19) . . ?
C2 C3 C4 89.65(16) . . ?
O1 C4 C3 135.61(19) . . ?
O1 C4 C1 135.69(19) . . ?
C3 C4 C1 88.69(16) . . ?
C6 C5 C3 131.97(19) . . ?
C6 C5 H5 114.0 . . ?
C3 C5 H5 114.0 . . ?
N1 C6 C5 120.45(18) . . ?
N1 C6 C7 109.22(17) . . ?
C5 C6 C7 130.32(18) . . ?
C8 C7 C6 101.26(15) . . ?
C8 C7 C23 110.23(17) . . ?
C6 C7 C23 109.59(17) . . ?
C8 C7 C24 112.37(17) . . ?
C6 C7 C24 109.11(16) . . ?
C23 C7 C24 113.56(16) . . ?
C9 C8 C13 119.19(18) . . ?
C9 C8 C7 131.58(18) . . ?
C13 C8 C7 109.20(17) . . ?
C8 C9 C10 119.4(2) . . ?
C8 C9 H9 120.3 . . ?
C10 C9 H9 120.3 . . ?
C11 C10 C9 120.3(2) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C10 C11 C12 121.42(19) . . ?
C10 C11 H11 119.3 . . ?
C12 C11 H11 119.3 . . ?
C13 C12 C11 117.09(19) . . ?
C13 C12 H12 121.5 . . ?
C11 C12 H12 121.5 . . ?
C12 C13 C8 122.62(19) . . ?
C12 C13 N1 128.17(19) . . ?
C8 C13 N1 109.20(17) . . ?
C1 C14 C15 132.72(19) . . ?
C1 C14 H14 113.6 . . ?
C15 C14 H14 113.6 . . ?
N2 C15 C14 119.87(19) . . ?
N2 C15 C16 108.98(17) . . ?
C14 C15 C16 131.15(19) . . ?
C17 C16 C15 101.33(17) . . ?
C17 C16 C31 110.71(19) . . ?
C15 C16 C31 110.90(18) . . ?
C17 C16 C32 111.32(18) . . ?
C15 C16 C32 114.63(19) . . ?
C31 C16 C32 107.88(18) . . ?
C18 C17 C22 119.5(2) . . ?
C18 C17 C16 109.70(19) . . ?
C22 C17 C16 130.8(2) . . ?
C17 C18 C19 123.2(2) . . ?
C17 C18 N2 108.55(19) . . ?
C19 C18 N2 128.2(2) . . ?
C20 C19 C18 116.6(2) . . ?
C20 C19 H19 121.7 . . ?
C18 C19 H19 121.7 . . ?
C21 C20 C19 121.2(2) . . ?
C21 C20 H20 119.4 . . ?
C19 C20 H20 119.4 . . ?
C20 C21 C22 120.9(2) . . ?
C20 C21 H21 119.6 . . ?
C22 C21 H21 119.6 . . ?
C17 C22 C21 118.6(2) . . ?
C17 C22 H22 120.7 . . ?
C21 C22 H22 120.7 . . ?
C7 C23 H23A 109.5 . . ?
C7 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C7 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 C7 116.24(17) . . ?
C25 C24 H24A 108.2 . . ?
C7 C24 H24A 108.2 . . ?
C25 C24 H24B 108.2 . . ?
C7 C24 H24B 108.2 . . ?
H24A C24 H24B 107.4 . . ?
C26 C25 C24 111.11(19) . . ?
C26 C25 H25A 109.4 . . ?
C24 C25 H25A 109.4 . . ?
C26 C25 H25B 109.4 . . ?
C24 C25 H25B 109.4 . . ?
H25A C25 H25B 108.0 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N1 C27 C28 115.47(18) . . ?
N1 C27 H27A 108.4 . . ?
C28 C27 H27A 108.4 . . ?
N1 C27 H27B 108.4 . . ?
C28 C27 H27B 108.4 . . ?
H27A C27 H27B 107.5 . . ?
C27 C28 C29 109.51(18) . . ?
C27 C28 H28A 109.8 . . ?
C29 C28 H28A 109.8 . . ?
C27 C28 H28B 109.8 . . ?
C29 C28 H28B 109.8 . . ?
H28A C28 H28B 108.2 . . ?
C30 C29 C28 113.5(2) . . ?
C30 C29 H29A 108.9 . . ?
C28 C29 H29A 108.9 . . ?
C30 C29 H29B 108.9 . . ?
C28 C29 H29B 108.9 . . ?
H29A C29 H29B 107.7 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C16 C31 H31A 109.5 . . ?
C16 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C16 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 C16 114.7(2) . . ?
C33 C32 H32A 108.6 . . ?
C16 C32 H32A 108.6 . . ?
C33 C32 H32B 108.6 . . ?
C16 C32 H32B 108.6 . . ?
H32A C32 H32B 107.6 . . ?
C32 C33 C34 109.8(2) . . ?
C32 C33 H33A 109.7 . . ?
C34 C33 H33A 109.7 . . ?
C32 C33 H33B 109.7 . . ?
C34 C33 H33B 109.7 . . ?
H33A C33 H33B 108.2 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N2 C35 C36 113.0(2) . . ?
N2 C35 H35A 109.0 . . ?
C36 C35 H35A 109.0 . . ?
N2 C35 H35B 109.0 . . ?
C36 C35 H35B 109.0 . . ?
H35A C35 H35B 107.8 . . ?
C35 C36 C37 110.5(2) . . ?
C35 C36 H36A 109.6 . . ?
C37 C36 H36A 109.6 . . ?
C35 C36 H36B 109.6 . . ?
C37 C36 H36B 109.6 . . ?
H36A C36 H36B 108.1 . . ?
C38 C37 C36 112.9(2) . . ?
C38 C37 H37A 109.0 . . ?
C36 C37 H37A 109.0 . . ?
C38 C37 H37B 109.0 . . ?
C36 C37 H37B 109.0 . . ?
H37A C37 H37B 107.8 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C2 C39 C40 120.47(19) . . ?
C2 C39 C41 122.63(19) . . ?
C40 C39 C41 116.84(19) . . ?
N4 C40 C39 177.7(3) . . ?
N3 C41 C39 179.5(2) . . ?
C6 N1 C13 111.11(16) . . ?
C6 N1 C27 124.93(17) . . ?
C13 N1 C27 123.58(16) . . ?
C15 N2 C18 111.34(18) . . ?
C15 N2 C35 127.56(18) . . ?
C18 N2 C35 121.09(19) . . ?
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 C14 1.383(3) . ?
C1 C2 1.453(3) . ?
C1 C4 1.501(3) . ?
C2 C39 1.393(3) . ?
C2 C3 1.439(3) . ?
C3 C5 1.405(3) . ?
C3 C4 1.494(3) . ?
C4 O1 1.217(3) . ?
C5 C6 1.383(3) . ?
C5 H5 0.9500 . ?
C6 N1 1.367(3) . ?
C6 C7 1.527(3) . ?
C7 C8 1.523(3) . ?
C7 C23 1.549(3) . ?
C7 C24 1.549(3) . ?
C8 C9 1.385(3) . ?
C8 C13 1.395(3) . ?
C9 C10 1.396(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.390(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.392(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.390(3) . ?
C12 H12 0.9500 . ?
C13 N1 1.406(3) . ?
C14 C15 1.405(3) . ?
C14 H14 0.9500 . ?
C15 N2 1.349(3) . ?
C15 C16 1.518(3) . ?
C16 C17 1.515(3) . ?
C16 C31 1.540(3) . ?
C16 C32 1.550(3) . ?
C17 C18 1.373(3) . ?
C17 C22 1.383(3) . ?
C18 C19 1.390(3) . ?
C18 N2 1.418(3) . ?
C19 C20 1.388(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.380(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.394(3) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.529(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.524(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 N1 1.468(3) . ?
C27 C28 1.525(3) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.533(3) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.516(3) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.517(4) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.548(4) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 N2 1.462(3) . ?
C35 C36 1.526(3) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.530(3) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.516(4) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.424(3) . ?
C39 C41 1.432(3) . ?
C40 N4 1.148(3) . ?
C41 N3 1.148(3) . ?
