#------------------------------------------------------------------------------
#$Date: 2024-10-31 00:09:26 +0100 (Thu 31 de Oct de 2024) $
#$Revision: 295682 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/29/1572985.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_1572985
loop_
_publ_author_name
'Zhang, Shiguo'
'Liu, Guanyu'
'Mao, Zhichao'
'Xue, Shanfeng'
'Sun, Qikun'
'Yang, Wenjun'
_publ_section_title
;
 Organic Dopant Cyclization and Significantly Improved RTP Properties
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D4SC06213B
_journal_year                    2024
_chemical_formula_moiety         'C31 H19 N O'
_chemical_formula_sum            'C31 H19 N O'
_chemical_formula_weight         421.47
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_Hall           'P -2yc'
_space_group_name_H-M_alt        'P 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-03-16
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2024-04-23 deposited with the CCDC.	2024-10-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.736(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.0420(2)
_cell_length_b                   25.7448(7)
_cell_length_c                   9.2981(2)
_cell_measurement_reflns_used    6200
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      68.66
_cell_measurement_theta_min      3.43
_cell_volume                     2111.20(9)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      299.0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0619
_diffrn_reflns_av_unetI/netI     0.0730
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            19509
_diffrn_reflns_point_group_measured_fraction_full 0.830
_diffrn_reflns_point_group_measured_fraction_max 0.826
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.716
_diffrn_reflns_theta_min         3.433
_exptl_absorpt_coefficient_mu    0.621
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.4374
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1589 before and 0.0856 after correction.
The Ratio of minimum to maximum transmission is 0.5808.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_description       block
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.541
_refine_diff_density_min         -0.301
_refine_diff_density_rms         0.084
_refine_ls_abs_structure_details
;
 Flack x determined using 1517 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.6(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     595
_refine_ls_number_reflns         6434
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.179
_refine_ls_R_factor_all          0.0975
_refine_ls_R_factor_gt           0.0816
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1685P)²+0.2435P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2291
_refine_ls_wR_factor_ref         0.2506
_reflns_Friedel_coverage         0.652
_reflns_Friedel_fraction_full    0.661
_reflns_Friedel_fraction_max     0.655
_reflns_number_gt                4758
_reflns_number_total             6434
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc06213b2.cif
_cod_data_source_block           1_CCDC1
_cod_database_code               1572985
_shelx_shelxl_version_number     2016/6
_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   0.876
_shelx_estimated_absorpt_t_min   0.855
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 H24-H27
 2.5 with sigma of 0.02
 H49-H52
 2.5 with sigma of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C11(H11), C35(H35), C27(H27), C46(H46), C39(H39), C41(H41), C30(H30),
 C59(H59), C60(H60), C42(H42), C8(H8), C17(H17), C28(H28), C29(H29), C58(H58),
 C9(H9), C3(H3), C32(H32), C40(H40), C16(H16), C47(H47), C49(H49), C15(H15),
 C10(H10), C1(H1), C2(H2), C48(H48), C34(H34), C21(H21), C52(H52), C55(H55),
 C24(H24), C33(H33), C22(H22), C53(H53), C23(H23), C54(H54)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, 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
O1 O 1.0879(5) 0.6758(2) 0.7951(5) 0.0663(13) Uani 1 1 d . . . . .
O2 O 0.5215(5) 0.8231(2) 0.7985(5) 0.0668(13) Uani 1 1 d . . . . .
N1 N 0.6309(5) 0.56126(16) 0.3590(5) 0.0434(11) Uani 1 1 d . . . . .
N2 N 0.0619(5) 0.93738(17) 0.3638(5) 0.0461(11) Uani 1 1 d . . . . .
C6 C 0.9442(6) 0.6711(2) 0.8186(6) 0.0440(12) Uani 1 1 d . . . . .
C50 C 0.1694(6) 0.96215(19) 0.4757(6) 0.0423(12) Uani 1 1 d . . . . .
C4 C 0.6855(6) 0.6449(2) 0.7558(7) 0.0472(13) Uani 1 1 d . . . . .
H4 H 0.603485 0.630731 0.689156 0.057 Uiso 1 1 calc R . . . .
C13 C 0.8455(5) 0.6281(2) 0.5690(5) 0.0375(11) Uani 1 1 d . . . . .
C26 C 0.7381(6) 0.53668(19) 0.4701(6) 0.0403(12) Uani 1 1 d . . . . .
C7 C 1.1121(6) 0.6655(2) 0.6572(7) 0.0462(12) Uani 1 1 d . . . . .
C36 C 0.2581(7) 0.85096(18) 0.7255(6) 0.0421(12) Uani 1 1 d . . . . .
C18 C 0.5141(6) 0.6321(2) 0.2335(6) 0.0426(12) Uani 1 1 d . . . . .
C44 C 0.2762(6) 0.87168(19) 0.5758(6) 0.0403(12) Uani 1 1 d . . . . .
C5 C 0.8260(6) 0.6485(2) 0.7171(6) 0.0427(12) Uani 1 1 d . . . . .
C11 C 1.0401(6) 0.6342(2) 0.4111(7) 0.0465(12) Uani 1 1 d . . . . .
H11 H 0.966932 0.621047 0.333193 0.056 Uiso 1 1 calc R . . . .
C37 C 0.3779(8) 0.8281(2) 0.8243(7) 0.0540(14) Uani 1 1 d . . . . .
C19 C 0.6281(6) 0.61529(19) 0.3510(6) 0.0385(12) Uani 1 1 d . . . . .
C43 C 0.4327(6) 0.85750(19) 0.5502(6) 0.0422(12) Uani 1 1 d . . . . .
C45 C 0.2685(6) 0.93201(19) 0.5776(6) 0.0427(12) Uani 1 1 d . . . . .
C62 C 0.0593(6) 0.88356(19) 0.3567(6) 0.0393(12) Uani 1 1 d . . . . .
C38 C 0.5452(7) 0.8346(2) 0.6602(7) 0.0527(14) Uani 1 1 d . . . . .
C20 C 0.4420(7) 0.5856(2) 0.1633(7) 0.0499(13) Uani 1 1 d . . . . .
C35 C 0.1207(8) 0.8547(2) 0.7659(7) 0.0567(15) Uani 1 1 d . . . . .
H35 H 0.038636 0.869526 0.700807 0.068 Uiso 1 1 calc R . . . .
C14 C 0.7233(6) 0.6485(2) 0.4453(6) 0.0401(12) Uani 1 1 d . . . . .
C27 C 0.7509(8) 0.4825(2) 0.4837(7) 0.0590(16) Uani 1 1 d . . . . .
H27 H 0.684587 0.462052 0.416214 0.071 Uiso 1 1 calc DR . . . .
C31 C 0.8392(6) 0.56716(18) 0.5717(6) 0.0407(12) Uani 1 1 d . . . . .
C57 C -0.0526(7) 0.8669(2) 0.2379(6) 0.0471(13) Uani 1 1 d . . . . .
C46 C 0.3722(8) 0.9577(2) 0.6864(7) 0.0611(17) Uani 1 1 d . . . . .
H46 H 0.439195 0.937897 0.754989 0.073 Uiso 1 1 calc R . . . .
C39 C 0.6885(7) 0.8252(3) 0.6370(8) 0.0610(16) Uani 1 1 d . . . . .
H39 H 0.762365 0.810989 0.712342 0.073 Uiso 1 1 calc R . . . .
C41 C 0.6136(8) 0.8591(2) 0.3948(8) 0.0550(15) Uani 1 1 d . . . . .
H41 H 0.636982 0.868455 0.305689 0.066 Uiso 1 1 calc R . . . .
C12 C 1.0014(6) 0.64281(18) 0.5457(6) 0.0412(12) Uani 1 1 d . . . . .
C30 C 0.9432(8) 0.5418(2) 0.6807(7) 0.0592(16) Uani 1 1 d . . . . .
H30 H 1.009090 0.561677 0.750264 0.071 Uiso 1 1 calc R . . . .
C59 C 0.0172(8) 0.7797(2) 0.3082(7) 0.0578(16) Uani 1 1 d . . . . .
H59 H 0.003179 0.744159 0.294278 0.069 Uiso 1 1 calc R . . . .
C60 C 0.1304(7) 0.7974(2) 0.4238(7) 0.0505(14) Uani 1 1 d . . . . .
H60 H 0.191258 0.773513 0.484504 0.061 Uiso 1 1 calc R . . . .
C61 C 0.1547(6) 0.85059(19) 0.4508(6) 0.0405(12) Uani 1 1 d . . . . .
C42 C 0.4716(7) 0.8675(2) 0.4185(7) 0.0523(14) Uani 1 1 d . . . . .
H42 H 0.397595 0.880641 0.341345 0.063 Uiso 1 1 calc R . . . .
C25 C 0.5158(7) 0.5429(2) 0.2428(6) 0.0503(14) Uani 1 1 d . . . . .
C8 C 1.2557(7) 0.6765(3) 0.6357(8) 0.0616(16) Uani 1 1 d . . . . .
H8 H 1.328665 0.690780 0.711711 0.074 Uiso 1 1 calc R . . . .
C17 C 0.4913(7) 0.6848(2) 0.2089(7) 0.0515(14) Uani 1 1 d . . . . .
H17 H 0.415054 0.696913 0.132081 0.062 Uiso 1 1 calc R . . . .
C28 C 0.8534(9) 0.4589(2) 0.5883(8) 0.0665(18) Uani 1 1 d . . . . .
H28 H 0.857803 0.422800 0.592557 0.080 Uiso 1 1 calc R . . . .
C29 C 0.9535(9) 0.4885(3) 0.6907(8) 0.072(2) Uani 1 1 d . . . . .
H29 H 1.025824 0.472650 0.764334 0.087 Uiso 1 1 calc R . . . .
C58 C -0.0750(7) 0.8135(2) 0.2132(7) 0.0539(15) Uani 1 1 d . . . . .
H58 H -0.149580 0.801151 0.135239 0.065 Uiso 1 1 calc R . . . .
C9 C 1.2896(7) 0.6662(3) 0.5027(9) 0.0647(18) Uani 1 1 d . . . . .
H9 H 1.385737 0.673993 0.488395 0.078 Uiso 1 1 calc R . . . .
C3 C 0.6663(8) 0.6621(3) 0.8907(8) 0.0650(18) Uani 1 1 d . . . . .
H3 H 0.573052 0.658253 0.916264 0.078 Uiso 1 1 calc R . . . .
C32 C 0.3598(9) 0.8104(3) 0.9613(7) 0.0657(18) Uani 1 1 d . . . . .
H32 H 0.441373 0.795816 1.027593 0.079 Uiso 1 1 calc R . . . .
C56 C -0.1251(7) 0.9130(2) 0.1670(7) 0.0529(14) Uani 1 1 d . . . . .
C51 C -0.0539(7) 0.9563(2) 0.2474(7) 0.0494(13) Uani 1 1 d . . . . .
C40 C 0.7225(8) 0.8365(3) 0.5060(9) 0.0660(18) Uani 1 1 d . . . . .
H40 H 0.818437 0.829144 0.490456 0.079 Uiso 1 1 calc R . . . .
C16 C 0.5852(7) 0.7191(2) 0.3020(7) 0.0550(14) Uani 1 1 d . . . . .
H16 H 0.571841 0.754666 0.286826 0.066 Uiso 1 1 calc R . . . .
C47 C 0.3813(9) 1.0102(2) 0.6983(9) 0.070(2) Uani 1 1 d . . . . .
H47 H 0.451054 1.025876 0.774477 0.084 Uiso 1 1 calc R . . . .
C49 C 0.1813(8) 1.0169(2) 0.4903(7) 0.0600(16) Uani 1 1 d . . . . .
H49 H 0.114159 1.037546 0.424195 0.072 Uiso 1 1 calc DR . . . .
C15 C 0.6981(7) 0.7014(2) 0.4169(7) 0.0491(13) Uani 1 1 d . . . . .
H15 H 0.759088 0.725465 0.477156 0.059 Uiso 1 1 calc R . . . .
C10 C 1.1830(8) 0.6444(3) 0.3888(8) 0.0611(16) Uani 1 1 d . . . . .
H10 H 1.207382 0.636825 0.299053 0.073 Uiso 1 1 calc R . . . .
C1 C 0.9244(9) 0.6893(3) 0.9530(8) 0.0678(18) Uani 1 1 d . . . . .
H1 H 1.005198 0.704341 1.019222 0.081 Uiso 1 1 calc R . . . .
C2 C 0.7868(9) 0.6851(3) 0.9884(8) 0.0646(18) Uani 1 1 d . . . . .
H2 H 0.773308 0.697642 1.078382 0.078 Uiso 1 1 calc R . . . .
C48 C 0.2844(9) 1.0398(2) 0.5946(9) 0.0703(19) Uani 1 1 d . . . . .
H48 H 0.291479 1.075798 0.597873 0.084 Uiso 1 1 calc R . . . .
C34 C 0.1024(10) 0.8369(3) 0.9004(9) 0.073(2) Uani 1 1 d . . . . .
H34 H 0.008822 0.839969 0.925553 0.087 Uiso 1 1 calc R . . . .
C21 C 0.3247(9) 0.5783(3) 0.0405(8) 0.071(2) Uani 1 1 d . . . . .
H21 H 0.278827 0.606361 -0.014614 0.086 Uiso 1 1 calc R . . . .
C52 C -0.1068(9) 1.0053(3) 0.2017(9) 0.074(2) Uani 1 1 d . . . . .
H52 H -0.061202 1.034044 0.254155 0.088 Uiso 1 1 calc DR . . . .
C55 C -0.2430(9) 0.9207(3) 0.0463(8) 0.0715(19) Uani 1 1 d . . . . .
H55 H -0.291015 0.892465 -0.006527 0.086 Uiso 1 1 calc R . . . .
C24 C 0.4626(9) 0.4929(3) 0.1976(9) 0.072(2) Uani 1 1 d . . . . .
H24 H 0.508295 0.464262 0.250078 0.086 Uiso 1 1 calc DR . . . .
C33 C 0.2222(11) 0.8146(3) 0.9976(8) 0.076(2) Uani 1 1 d . . . . .
H33 H 0.209445 0.802384 1.088183 0.092 Uiso 1 1 calc R . . . .
C22 C 0.2781(11) 0.5280(4) 0.0027(10) 0.094(3) Uani 1 1 d . . . . .
H22 H 0.197855 0.522186 -0.077378 0.112 Uiso 1 1 calc R . . . .
C53 C -0.2185(11) 1.0129(3) 0.0876(12) 0.095(3) Uani 1 1 d . . . . .
H53 H -0.251736 1.046420 0.060953 0.114 Uiso 1 1 calc R . . . .
C23 C 0.3501(10) 0.4856(3) 0.0834(11) 0.090(3) Uani 1 1 d . . . . .
H23 H 0.317898 0.452045 0.055813 0.108 Uiso 1 1 calc R . . . .
C54 C -0.2885(12) 0.9702(4) 0.0052(11) 0.100(3) Uani 1 1 d . . . . .
H54 H -0.365945 0.975636 -0.077579 0.120 Uiso 1 1 calc R . . . .
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
C6 O1 C7 119.0(4) . . ?
C37 O2 C38 119.3(5) . . ?
C26 N1 C25 133.5(5) . . ?
C19 N1 C26 119.4(4) . . ?
C19 N1 C25 107.1(4) . . ?
C50 N2 C51 133.0(5) . . ?
C62 N2 C50 119.3(4) . . ?
C62 N2 C51 107.8(4) . . ?
O1 C6 C5 122.9(5) . . ?
O1 C6 C1 115.6(5) . . ?
C1 C6 C5 121.5(6) . . ?
N2 C50 C49 123.1(5) . . ?
C45 C50 N2 119.1(4) . . ?
C45 C50 C49 117.8(5) . . ?
C5 C4 H4 119.4 . . ?
C3 C4 H4 119.4 . . ?
C3 C4 C5 121.2(6) . . ?
C5 C13 C31 108.6(4) . . ?
C5 C13 C12 109.8(4) . . ?
C14 C13 C5 111.1(4) . . ?
C14 C13 C31 109.8(4) . . ?
C14 C13 C12 110.6(4) . . ?
C12 C13 C31 106.8(4) . . ?
N1 C26 C27 123.0(5) . . ?
C31 C26 N1 119.1(4) . . ?
C31 C26 C27 117.9(5) . . ?
O1 C7 C12 122.5(5) . . ?
O1 C7 C8 116.2(5) . . ?
C8 C7 C12 121.2(6) . . ?
C37 C36 C44 121.7(5) . . ?
C35 C36 C44 120.4(5) . . ?
C35 C36 C37 117.9(5) . . ?
C19 C18 C20 106.2(4) . . ?
C17 C18 C19 119.4(5) . . ?
C17 C18 C20 134.4(5) . . ?
C36 C44 C45 108.9(4) . . ?
C43 C44 C36 110.2(4) . . ?
C43 C44 C45 106.6(4) . . ?
C61 C44 C36 111.6(4) . . ?
C61 C44 C43 109.6(4) . . ?
C61 C44 C45 109.9(4) . . ?
C6 C5 C4 117.4(5) . . ?
C6 C5 C13 122.3(5) . . ?
C4 C5 C13 120.3(5) . . ?
C12 C11 H11 118.8 . . ?
C10 C11 H11 118.8 . . ?
C10 C11 C12 122.3(6) . . ?
O2 C37 C36 123.5(5) . . ?
O2 C37 C32 115.7(6) . . ?
C36 C37 C32 120.7(6) . . ?
N1 C19 C18 110.6(4) . . ?
C14 C19 N1 125.6(5) . . ?
C14 C19 C18 123.7(5) . . ?
C38 C43 C44 122.3(5) . . ?
C42 C43 C44 121.5(5) . . ?
C42 C43 C38 116.2(5) . . ?
C50 C45 C44 125.1(5) . . ?
C46 C45 C50 117.5(5) . . ?
C46 C45 C44 117.4(5) . . ?
N2 C62 C57 110.3(5) . . ?
C61 C62 N2 125.7(5) . . ?
C61 C62 C57 124.0(5) . . ?
O2 C38 C43 122.1(5) . . ?
C39 C38 O2 116.8(6) . . ?
C39 C38 C43 121.0(6) . . ?
C25 C20 C18 107.1(5) . . ?
C21 C20 C18 132.0(6) . . ?
C21 C20 C25 120.9(6) . . ?
C36 C35 H35 119.3 . . ?
C34 C35 C36 121.4(7) . . ?
C34 C35 H35 119.3 . . ?
C19 C14 C13 121.3(4) . . ?
C19 C14 C15 115.5(5) . . ?
C15 C14 C13 123.2(5) . . ?
C26 C27 H27 118.3 . . ?
C28 C27 C26 123.4(6) . . ?
C28 C27 H27 118.3 . . ?
C26 C31 C13 124.7(4) . . ?
C30 C31 C13 117.5(4) . . ?
C30 C31 C26 117.8(5) . . ?
C62 C57 C58 119.1(5) . . ?
C62 C57 C56 106.7(5) . . ?
C58 C57 C56 134.2(6) . . ?
C45 C46 H46 118.2 . . ?
C47 C46 C45 123.7(6) . . ?
C47 C46 H46 118.2 . . ?
C38 C39 H39 119.6 . . ?
C40 C39 C38 120.7(7) . . ?
C40 C39 H39 119.6 . . ?
C42 C41 H41 120.6 . . ?
C42 C41 C40 118.8(6) . . ?
C40 C41 H41 120.6 . . ?
C7 C12 C13 122.2(5) . . ?
C11 C12 C13 120.9(5) . . ?
C11 C12 C7 116.9(5) . . ?
C31 C30 H30 118.5 . . ?
C29 C30 C31 122.9(6) . . ?
C29 C30 H30 118.5 . . ?
C60 C59 H59 119.1 . . ?
C58 C59 H59 119.1 . . ?
C58 C59 C60 121.8(5) . . ?
C59 C60 H60 119.3 . . ?
C59 C60 C61 121.4(6) . . ?
C61 C60 H60 119.3 . . ?
C62 C61 C44 120.9(4) . . ?
C62 C61 C60 115.9(5) . . ?
C60 C61 C44 123.2(5) . . ?
C43 C42 H42 118.3 . . ?
C41 C42 C43 123.4(6) . . ?
C41 C42 H42 118.3 . . ?
N1 C25 C20 109.0(5) . . ?
C24 C25 N1 133.2(6) . . ?
C24 C25 C20 117.8(6) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 C7 119.7(6) . . ?
C9 C8 H8 120.1 . . ?
C18 C17 H17 120.9 . . ?
C18 C17 C16 118.2(5) . . ?
C16 C17 H17 120.9 . . ?
C27 C28 H28 120.2 . . ?
C27 C28 C29 119.5(6) . . ?
C29 C28 H28 120.2 . . ?
C30 C29 C28 118.5(6) . . ?
C30 C29 H29 120.8 . . ?
C28 C29 H29 120.8 . . ?
C57 C58 H58 121.1 . . ?
C59 C58 C57 117.9(6) . . ?
C59 C58 H58 121.1 . . ?
C8 C9 H9 119.5 . . ?
C8 C9 C10 121.0(6) . . ?
C10 C9 H9 119.5 . . ?
C4 C3 H3 120.2 . . ?
C4 C3 C2 119.6(6) . . ?
C2 C3 H3 120.2 . . ?
C37 C32 H32 120.1 . . ?
C33 C32 C37 119.8(7) . . ?
C33 C32 H32 120.1 . . ?
C51 C56 C57 107.4(5) . . ?
C55 C56 C57 132.9(6) . . ?
C55 C56 C51 119.7(6) . . ?
C56 C51 N2 107.8(5) . . ?
C52 C51 N2 134.1(6) . . ?
C52 C51 C56 118.1(6) . . ?
C39 C40 C41 119.8(6) . . ?
C39 C40 H40 120.1 . . ?
C41 C40 H40 120.1 . . ?
C17 C16 H16 119.4 . . ?
C15 C16 C17 121.2(5) . . ?
C15 C16 H16 119.4 . . ?
C46 C47 H47 120.9 . . ?
C46 C47 C48 118.3(6) . . ?
C48 C47 H47 120.9 . . ?
C50 C49 H49 118.7 . . ?
C48 C49 C50 122.5(6) . . ?
C48 C49 H49 118.7 . . ?
C14 C15 H15 119.0 . . ?
C16 C15 C14 122.0(5) . . ?
C16 C15 H15 119.0 . . ?
C11 C10 C9 118.7(6) . . ?
C11 C10 H10 120.6 . . ?
C9 C10 H10 120.6 . . ?
C6 C1 H1 120.0 . . ?
C2 C1 C6 120.0(6) . . ?
C2 C1 H1 120.0 . . ?
C3 C2 H2 119.9 . . ?
C1 C2 C3 120.3(6) . . ?
C1 C2 H2 119.9 . . ?
C47 C48 H48 119.9 . . ?
C49 C48 C47 120.1(6) . . ?
C49 C48 H48 119.9 . . ?
C35 C34 H34 119.9 . . ?
C33 C34 C35 120.1(7) . . ?
C33 C34 H34 119.9 . . ?
C20 C21 H21 121.0 . . ?
C22 C21 C20 118.1(7) . . ?
C22 C21 H21 121.0 . . ?
C51 C52 H52 118.8 . . ?
C53 C52 C51 122.5(8) . . ?
C53 C52 H52 118.8 . . ?
C56 C55 H55 120.3 . . ?
C54 C55 C56 119.5(7) . . ?
C54 C55 H55 120.3 . . ?
C25 C24 H24 119.1 . . ?
C23 C24 C25 121.8(8) . . ?
C23 C24 H24 119.1 . . ?
C32 C33 C34 120.0(6) . . ?
C32 C33 H33 120.0 . . ?
C34 C33 H33 120.0 . . ?
C21 C22 H22 119.6 . . ?
C21 C22 C23 120.9(7) . . ?
C23 C22 H22 119.6 . . ?
C52 C53 H53 120.0 . . ?
C52 C53 C54 120.0(8) . . ?
C54 C53 H53 120.0 . . ?
C24 C23 C22 120.5(7) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C55 C54 C53 120.2(7) . . ?
C55 C54 H54 119.9 . . ?
C53 C54 H54 119.9 . . ?
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
O1 C6 1.370(7) . ?
O1 C7 1.373(7) . ?
O2 C37 1.377(8) . ?
O2 C38 1.381(8) . ?
N1 C26 1.402(7) . ?
N1 C19 1.393(7) . ?
N1 C25 1.406(7) . ?
N2 C50 1.410(7) . ?
N2 C62 1.387(7) . ?
N2 C51 1.417(7) . ?
C6 C5 1.389(7) . ?
C6 C1 1.382(9) . ?
C50 C45 1.388(7) . ?
C50 C49 1.417(8) . ?
C4 H4 0.9300 . ?
C4 C5 1.397(8) . ?
C4 C3 1.376(9) . ?
C13 C5 1.520(7) . ?
C13 C14 1.502(7) . ?
C13 C31 1.570(7) . ?
C13 C12 1.521(7) . ?
C26 C27 1.403(8) . ?
C26 C31 1.401(7) . ?
C7 C12 1.400(8) . ?
C7 C8 1.385(8) . ?
C36 C44 1.532(7) . ?
C36 C37 1.388(8) . ?
C36 C35 1.378(8) . ?
C18 C19 1.395(7) . ?
C18 C20 1.448(8) . ?
C18 C17 1.385(8) . ?
C44 C43 1.530(8) . ?
C44 C45 1.555(7) . ?
C44 C61 1.513(8) . ?
C11 H11 0.9300 . ?
C11 C12 1.390(8) . ?
C11 C10 1.379(8) . ?
C37 C32 1.395(9) . ?
C19 C14 1.381(7) . ?
C43 C38 1.403(8) . ?
C43 C42 1.371(8) . ?
C45 C46 1.387(8) . ?
C62 C57 1.391(8) . ?
C62 C61 1.377(7) . ?
C38 C39 1.380(9) . ?
C20 C25 1.408(8) . ?
C20 C21 1.389(9) . ?
C35 H35 0.9300 . ?
C35 C34 1.376(10) . ?
C14 C15 1.398(7) . ?
C27 H27 0.9300 . ?
C27 C28 1.333(9) . ?
C31 C30 1.385(8) . ?
C57 C58 1.402(8) . ?
C57 C56 1.443(9) . ?
C46 H46 0.9300 . ?
C46 C47 1.357(9) . ?
C39 H39 0.9300 . ?
C39 C40 1.352(10) . ?
C41 H41 0.9300 . ?
C41 C42 1.367(9) . ?
C41 C40 1.389(11) . ?
C30 H30 0.9300 . ?
C30 C29 1.379(9) . ?
C59 H59 0.9300 . ?
C59 C60 1.387(9) . ?
C59 C58 1.380(10) . ?
C60 H60 0.9300 . ?
C60 C61 1.400(7) . ?
C42 H42 0.9300 . ?
C25 C24 1.404(9) . ?
C8 H8 0.9300 . ?
C8 C9 1.364(11) . ?
C17 H17 0.9300 . ?
C17 C16 1.388(9) . ?
C28 H28 0.9300 . ?
C28 C29 1.388(10) . ?
C29 H29 0.9300 . ?
C58 H58 0.9300 . ?
C9 H9 0.9300 . ?
C9 C10 1.384(11) . ?
C3 H3 0.9300 . ?
C3 C2 1.388(11) . ?
C32 H32 0.9300 . ?
C32 C33 1.363(12) . ?
C56 C51 1.416(9) . ?
C56 C55 1.381(10) . ?
C51 C52 1.383(9) . ?
C40 H40 0.9300 . ?
C16 H16 0.9300 . ?
C16 C15 1.382(9) . ?
C47 H47 0.9300 . ?
C47 C48 1.379(10) . ?
C49 H49 0.9300 . ?
C49 C48 1.326(10) . ?
C15 H15 0.9300 . ?
C10 H10 0.9300 . ?
C1 H1 0.9300 . ?
C1 C2 1.360(10) . ?
C2 H2 0.9300 . ?
C48 H48 0.9300 . ?
C34 H34 0.9300 . ?
C34 C33 1.374(13) . ?
C21 H21 0.9300 . ?
C21 C22 1.383(11) . ?
C52 H52 0.9300 . ?
C52 C53 1.308(11) . ?
C55 H55 0.9300 . ?
C55 C54 1.366(11) . ?
C24 H24 0.9300 . ?
C24 C23 1.312(11) . ?
C33 H33 0.9300 . ?
C22 H22 0.9300 . ?
C22 C23 1.399(12) . ?
C53 H53 0.9300 . ?
C53 C54 1.408(13) . ?
C23 H23 0.9300 . ?
C54 H54 0.9300 . ?
