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#$Date: 2025-10-18 01:30:26 +0300 (Sat, 18 Oct 2025) $
#$Revision: 302953 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/60/1576044.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_1576044
loop_
_publ_author_name
'Huang, Jin-Yu'
'Qin, Xin-Ting'
'Rao, Han-Wen'
'Chen, Zhi-Chao'
'Zhu, Lei'
'Ouyang, Qin'
'Du, Wei'
'Chen, Ying-Chun'
_publ_section_title
;
 Palladium-catalysed asymmetric annulations of Morita-Baylis-Hillman
 carbonates with allenes or alkenes via migratory insertion
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D5SC06910F
_journal_year                    2025
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C33 H27 N3 O3'
_chemical_formula_sum            'C33 H27 N3 O3'
_chemical_formula_weight         513.57
_space_group_crystal_system      orthorhombic
_space_group_IT_number           20
_space_group_name_Hall           'C 2c 2'
_space_group_name_H-M_alt        'C 2 2 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2025-07-15
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2025-07-16 deposited with the CCDC.	2025-10-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   17.8476(5)
_cell_length_b                   27.8909(8)
_cell_length_c                   23.5021(7)
_cell_measurement_reflns_used    9928
_cell_measurement_temperature    151.0
_cell_measurement_theta_max      72.016
_cell_measurement_theta_min      2.939
_cell_volume                     11699.0(6)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      151.0
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0732
_diffrn_reflns_av_unetI/netI     0.0449
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            39736
_diffrn_reflns_point_group_measured_fraction_full 0.959
_diffrn_reflns_point_group_measured_fraction_max 0.939
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.038
_diffrn_reflns_theta_min         2.939
_diffrn_source_current           1.1
_diffrn_source_power             0.055
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.604
_exptl_absorpt_correction_T_max  0.7535
_exptl_absorpt_correction_T_min  0.5591
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1449 before and 0.0682 after correction.
The Ratio of minimum to maximum transmission is 0.7420.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.166
_exptl_crystal_description       block
_exptl_crystal_F_000             4320
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.132
_refine_diff_density_min         -0.189
_refine_diff_density_rms         0.032
_refine_ls_abs_structure_details
;
 Flack x determined using 4102 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.14(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     705
_refine_ls_number_reflns         10831
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0390
_refine_ls_R_factor_gt           0.0349
_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)+(0.0439P)²+0.8273P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0892
_refine_ls_wR_factor_ref         0.0920
_reflns_Friedel_coverage         0.817
_reflns_Friedel_fraction_full    0.946
_reflns_Friedel_fraction_max     0.918
_reflns_number_gt                9953
_reflns_number_total             10831
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5sc06910f2.cif
_cod_data_source_block           18
_cod_database_code               1576044
_shelx_shelxl_version_number     2014/7
_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   0.830
_shelx_estimated_absorpt_t_min   0.781
_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 Ternary CH refined with riding coordinates:
 C6(H6), C39(H39)
2.b Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C38(H38A,H38B)
2.c Aromatic/amide H refined with riding coordinates:
 N1(H1), N4(H4), C1(H1A), C2(H2), C3(H3), C11(H11), C13(H13), C14(H14),
 C15(H15), C16(H16), C17(H17), C19(H19), C20(H20), C21(H21), C22(H22), C29(H29),
  C30(H30), C31(H31), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36),
 C44(H44), C45(H45), C47(H47), C48(H48), C49(H49), C50(H50), C55(H55), C56(H56),
  C57(H57), C58(H58), C59(H59), C61(H61), C62(H62), C63(H63), C64(H64)
2.d X=CH2 refined with riding coordinates:
 C7(H7A,H7B), C24(H24A,H24B)
2.e Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C52(H52A,H52B,H52C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, -z'
'-x, y, -z+1/2'
'-x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -z+1/2'
'-x+1/2, -y+1/2, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.50072(10) 0.64785(6) 0.42850(7) 0.0340(3) Uani 1 1 d . . . . .
O2 O 0.69754(11) 0.67213(6) 0.59018(8) 0.0445(4) Uani 1 1 d . . . . .
O3 O 0.49645(10) 0.65697(5) 0.60184(7) 0.0337(3) Uani 1 1 d . . . . .
O4 O 0.38334(10) 0.87565(6) 0.53901(7) 0.0378(4) Uani 1 1 d . . . . .
O5 O 0.60343(9) 0.84389(6) 0.56718(7) 0.0325(3) Uani 1 1 d . . . . .
O6 O 0.56217(10) 0.81183(6) 0.69669(7) 0.0384(4) Uani 1 1 d . . . . .
C7 C 0.32953(15) 0.77193(10) 0.52440(12) 0.0423(6) Uani 1 1 d . . . . .
H7A H 0.3095 0.7409 0.5311 0.051 Uiso 1 1 calc R U . . .
H7B H 0.3083 0.7918 0.4958 0.051 Uiso 1 1 calc R U . . .
N1 N 0.69212(10) 0.75423(7) 0.59487(8) 0.0298(4) Uani 1 1 d . . . . .
H1 H 0.6691 0.7792 0.5800 0.036 Uiso 1 1 calc R U . . .
N2 N 0.56017(11) 0.59215(6) 0.56332(8) 0.0308(4) Uani 1 1 d . . . . .
N3 N 0.61162(11) 0.58413(7) 0.51825(8) 0.0331(4) Uani 1 1 d . . . . .
N4 N 0.54290(10) 0.73124(6) 0.68388(8) 0.0291(4) Uani 1 1 d . . . . .
H4 H 0.5159 0.7104 0.6647 0.035 Uiso 1 1 calc R U . . .
N5 N 0.48743(11) 0.91147(7) 0.65632(8) 0.0325(4) Uani 1 1 d . . . . .
N6 N 0.55360(11) 0.90391(6) 0.62403(8) 0.0312(4) Uani 1 1 d . . . . .
C1 C 0.28948(19) 0.57817(12) 0.54345(12) 0.0545(7) Uani 1 1 d . . . . .
H1A H 0.2595 0.5639 0.5723 0.065 Uiso 1 1 calc R U . . .
C2 C 0.26396(18) 0.61855(12) 0.51490(13) 0.0544(7) Uani 1 1 d . . . . .
H2 H 0.2164 0.6319 0.5239 0.065 Uiso 1 1 calc R U . . .
C3 C 0.30824(16) 0.63933(10) 0.47322(11) 0.0440(6) Uani 1 1 d . . . . .
H3 H 0.2913 0.6674 0.4542 0.053 Uiso 1 1 calc R U . . .
C4 C 0.37696(14) 0.61959(9) 0.45895(10) 0.0382(5) Uani 1 1 d . . . . .
C5 C 0.42315(14) 0.64154(9) 0.41220(11) 0.0402(6) Uani 1 1 d . . . . .
H5A H 0.4207 0.6207 0.3781 0.048 Uiso 1 1 calc R U . . .
H5B H 0.4016 0.6731 0.4019 0.048 Uiso 1 1 calc R U . . .
C6 C 0.51114(13) 0.68122(8) 0.47275(9) 0.0284(4) Uani 1 1 d . . . . .
H6 H 0.4629 0.6849 0.4939 0.034 Uiso 1 1 calc R U . . .
C66 C 0.57331(12) 0.66417(7) 0.51549(9) 0.0276(4) Uani 1 1 d . . . . .
C8 C 0.61324(12) 0.71077(8) 0.52948(9) 0.0282(4) Uani 1 1 d . . . . .
C9 C 0.67115(13) 0.71036(8) 0.57437(9) 0.0305(5) Uani 1 1 d . . . . .
C10 C 0.74643(13) 0.76426(8) 0.63717(9) 0.0301(5) Uani 1 1 d . . . . .
C11 C 0.74729(13) 0.80944(8) 0.65989(10) 0.0323(5) Uani 1 1 d . . . . .
H11 H 0.7121 0.8325 0.6469 0.039 Uiso 1 1 calc R U . . .
C12 C 0.79954(14) 0.82228(9) 0.70230(10) 0.0350(5) Uani 1 1 d . . . . .
C13 C 0.80075(16) 0.86855(10) 0.72707(11) 0.0448(6) Uani 1 1 d . . . . .
H13 H 0.7661 0.8921 0.7145 0.054 Uiso 1 1 calc R U . . .
C14 C 0.85098(18) 0.87974(12) 0.76881(13) 0.0547(7) Uani 1 1 d . . . . .
H14 H 0.8510 0.9110 0.7849 0.066 Uiso 1 1 calc R U . . .
C15 C 0.90287(18) 0.84531(13) 0.78816(12) 0.0561(7) Uani 1 1 d . . . . .
H15 H 0.9377 0.8534 0.8172 0.067 Uiso 1 1 calc R U . . .
C16 C 0.35809(17) 0.55869(10) 0.53014(12) 0.0474(6) Uani 1 1 d . . . . .
H16 H 0.3756 0.5314 0.5502 0.057 Uiso 1 1 calc R U . . .
C17 C 0.40169(15) 0.57873(9) 0.48759(11) 0.0409(6) Uani 1 1 d . . . . .
H17 H 0.4484 0.5646 0.4779 0.049 Uiso 1 1 calc R U . . .
C18 C 0.85229(14) 0.78754(10) 0.72177(10) 0.0368(5) Uani 1 1 d . . . . .
C19 C 0.90315(16) 0.80041(11) 0.76533(11) 0.0473(6) Uani 1 1 d . . . . .
H19 H 0.9381 0.7774 0.7789 0.057 Uiso 1 1 calc R U . . .
C20 C 0.84990(15) 0.74148(10) 0.69693(11) 0.0408(6) Uani 1 1 d . . . . .
H20 H 0.8848 0.7179 0.7093 0.049 Uiso 1 1 calc R U . . .
C21 C 0.79928(14) 0.72962(9) 0.65584(11) 0.0362(5) Uani 1 1 d . . . . .
H21 H 0.7994 0.6984 0.6398 0.043 Uiso 1 1 calc R U . . .
C22 C 0.59302(13) 0.74618(8) 0.49394(10) 0.0306(5) Uani 1 1 d . . . . .
H22 H 0.6130 0.7777 0.4953 0.037 Uiso 1 1 calc R U . . .
C23 C 0.53719(13) 0.73047(8) 0.45335(9) 0.0303(4) Uani 1 1 d . . . . .
C24 C 0.51353(15) 0.75385(9) 0.40778(11) 0.0421(6) Uani 1 1 d . . . . .
H24A H 0.5337 0.7845 0.3989 0.051 Uiso 1 1 calc R U . . .
H24B H 0.4764 0.7400 0.3839 0.051 Uiso 1 1 calc R U . . .
C25 C 0.53787(12) 0.63915(7) 0.56625(9) 0.0281(4) Uani 1 1 d . . . . .
C26 C 0.62135(13) 0.62416(8) 0.49227(9) 0.0299(4) Uani 1 1 d . . . . .
C27 C 0.67515(14) 0.62910(9) 0.44439(10) 0.0387(5) Uani 1 1 d . . . . .
H27A H 0.6962 0.5976 0.4351 0.058 Uiso 1 1 calc R U . . .
H27B H 0.7156 0.6510 0.4554 0.058 Uiso 1 1 calc R U . . .
H27C H 0.6491 0.6420 0.4110 0.058 Uiso 1 1 calc R U . . .
C28 C 0.53831(14) 0.55309(8) 0.59816(10) 0.0333(5) Uani 1 1 d . . . . .
C29 C 0.48936(15) 0.55958(8) 0.64359(10) 0.0360(5) Uani 1 1 d . . . . .
H29 H 0.4699 0.5905 0.6517 0.043 Uiso 1 1 calc R U . . .
C30 C 0.46913(16) 0.52072(9) 0.67691(11) 0.0431(6) Uani 1 1 d . . . . .
H30 H 0.4362 0.5252 0.7082 0.052 Uiso 1 1 calc R U . . .
C31 C 0.49667(19) 0.47512(9) 0.66485(12) 0.0499(7) Uani 1 1 d . . . . .
H31 H 0.4829 0.4486 0.6879 0.060 Uiso 1 1 calc R U . . .
C32 C 0.5436(2) 0.46885(10) 0.61962(12) 0.0529(7) Uani 1 1 d . . . . .
H32 H 0.5616 0.4376 0.6111 0.063 Uiso 1 1 calc R U . . .
C33 C 0.56554(17) 0.50721(9) 0.58576(11) 0.0432(6) Uani 1 1 d . . . . .
H33 H 0.5986 0.5023 0.5546 0.052 Uiso 1 1 calc R U . . .
C34 C 0.5758(2) 0.92891(12) 0.39498(15) 0.0622(9) Uani 1 1 d . . . . .
H34 H 0.6197 0.9387 0.3752 0.075 Uiso 1 1 calc R U . . .
C35 C 0.5575(2) 0.94960(12) 0.44587(16) 0.0633(8) Uani 1 1 d . . . . .
H35 H 0.5895 0.9733 0.4618 0.076 Uiso 1 1 calc R U . . .
C36 C 0.49257(19) 0.93634(10) 0.47452(13) 0.0545(7) Uani 1 1 d . . . . .
H36 H 0.4803 0.9510 0.5098 0.065 Uiso 1 1 calc R U . . .
C37 C 0.44555(16) 0.90162(9) 0.45142(11) 0.0440(6) Uani 1 1 d . . . . .
C38 C 0.37369(16) 0.88836(11) 0.48067(12) 0.0491(7) Uani 1 1 d . . . . .
H38A H 0.3386 0.9158 0.4782 0.059 Uiso 1 1 calc R U . . .
H38B H 0.3506 0.8610 0.4603 0.059 Uiso 1 1 calc R U . . .
C39 C 0.42917(13) 0.83493(8) 0.54831(9) 0.0305(5) Uani 1 1 d . . . . .
H39 H 0.4652 0.8319 0.5159 0.037 Uiso 1 1 calc R U . . .
C40 C 0.47458(12) 0.84036(8) 0.60458(9) 0.0284(4) Uani 1 1 d . . . . .
C41 C 0.47652(12) 0.78931(8) 0.62636(9) 0.0283(4) Uani 1 1 d . . . . .
C42 C 0.53043(12) 0.77868(8) 0.67264(9) 0.0283(4) Uani 1 1 d . . . . .
C43 C 0.59466(13) 0.71262(8) 0.72315(9) 0.0294(5) Uani 1 1 d . . . . .
C44 C 0.59758(16) 0.66162(9) 0.72742(11) 0.0407(6) Uani 1 1 d . . . . .
H44 H 0.5647 0.6424 0.7052 0.049 Uiso 1 1 calc R U . . .
C45 C 0.64741(18) 0.64053(10) 0.76329(14) 0.0536(7) Uani 1 1 d . . . . .
H45 H 0.6486 0.6066 0.7660 0.064 Uiso 1 1 calc R U . . .
C46 C 0.69736(16) 0.66778(10) 0.79658(12) 0.0445(6) Uani 1 1 d . . . . .
C47 C 0.7524(2) 0.64742(13) 0.83309(15) 0.0634(9) Uani 1 1 d . . . . .
H47 H 0.7562 0.6135 0.8360 0.076 Uiso 1 1 calc R U . . .
C48 C 0.7998(2) 0.67552(14) 0.86393(14) 0.0649(9) Uani 1 1 d . . . . .
H48 H 0.8365 0.6611 0.8877 0.078 Uiso 1 1 calc R U . . .
C49 C 0.46512(18) 0.88018(11) 0.40099(12) 0.0509(7) Uani 1 1 d . . . . .
H49 H 0.4340 0.8559 0.3854 0.061 Uiso 1 1 calc R U . . .
C50 C 0.5300(2) 0.89371(13) 0.37251(14) 0.0610(8) Uani 1 1 d . . . . .
H50 H 0.5429 0.8787 0.3375 0.073 Uiso 1 1 calc R U . . .
C51 C 0.44260(13) 0.87649(8) 0.64595(9) 0.0295(4) Uani 1 1 d . . . . .
C52 C 0.36815(14) 0.87307(9) 0.67391(11) 0.0363(5) Uani 1 1 d . . . . .
H52A H 0.3700 0.8488 0.7040 0.055 Uiso 1 1 calc R U . . .
H52B H 0.3303 0.8640 0.6457 0.055 Uiso 1 1 calc R U . . .
H52C H 0.3550 0.9042 0.6905 0.055 Uiso 1 1 calc R U . . .
C53 C 0.55242(13) 0.86131(8) 0.59508(9) 0.0287(4) Uani 1 1 d . . . . .
C54 C 0.61763(14) 0.93235(8) 0.63569(10) 0.0331(5) Uani 1 1 d . . . . .
C55 C 0.62591(15) 0.95387(9) 0.68849(11) 0.0393(5) Uani 1 1 d . . . . .
H55 H 0.5880 0.9508 0.7166 0.047 Uiso 1 1 calc R U . . .
C56 C 0.69070(16) 0.97998(10) 0.69964(13) 0.0467(6) Uani 1 1 d . . . . .
H56 H 0.6972 0.9947 0.7358 0.056 Uiso 1 1 calc R U . . .
C57 C 0.74589(16) 0.98470(10) 0.65855(14) 0.0494(7) Uani 1 1 d . . . . .
H57 H 0.7902 1.0023 0.6666 0.059 Uiso 1 1 calc R U . . .
C58 C 0.73614(17) 0.96371(9) 0.60599(13) 0.0469(6) Uani 1 1 d . . . . .
H58 H 0.7737 0.9672 0.5777 0.056 Uiso 1 1 calc R U . . .
C59 C 0.67213(15) 0.93772(9) 0.59411(12) 0.0399(5) Uani 1 1 d . . . . .
H59 H 0.6655 0.9236 0.5577 0.048 Uiso 1 1 calc R U . . .
C60 C 0.69319(14) 0.71832(9) 0.79308(9) 0.0355(5) Uani 1 1 d . . . . .
C61 C 0.74234(16) 0.74663(11) 0.82636(11) 0.0450(6) Uani 1 1 d . . . . .
H61 H 0.7388 0.7806 0.8246 0.054 Uiso 1 1 calc R U . . .
C62 C 0.79469(17) 0.72610(12) 0.86086(12) 0.0537(7) Uani 1 1 d . . . . .
H62 H 0.8275 0.7456 0.8827 0.064 Uiso 1 1 calc R U . . .
C63 C 0.64105(13) 0.73962(8) 0.75592(10) 0.0321(5) Uani 1 1 d . . . . .
H63 H 0.6382 0.7736 0.7537 0.039 Uiso 1 1 calc R U . . .
C64 C 0.42617(13) 0.76164(8) 0.60015(10) 0.0307(5) Uani 1 1 d . . . . .
H64 H 0.4168 0.7291 0.6097 0.037 Uiso 1 1 calc R U . . .
C65 C 0.38732(13) 0.78752(8) 0.55498(10) 0.0325(5) 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
C6 O1 C5 113.72(18) . . ?
C39 O4 C38 114.66(19) . . ?
H7A C7 H7B 120.0 . . ?
C65 C7 H7A 120.0 . . ?
C65 C7 H7B 120.0 . . ?
C9 N1 H1 116.2 . . ?
C9 N1 C10 127.69(19) . . ?
C10 N1 H1 116.2 . . ?
C25 N2 N3 112.07(17) . . ?
C25 N2 C28 128.72(19) . . ?
C28 N2 N3 119.20(17) . . ?
C26 N3 N2 107.77(17) . . ?
C42 N4 H4 116.9 . . ?
C42 N4 C43 126.25(19) . . ?
C43 N4 H4 116.9 . . ?
C51 N5 N6 107.69(17) . . ?
C53 N6 N5 112.45(18) . . ?
C53 N6 C54 126.43(19) . . ?
C54 N6 N5 118.95(18) . . ?
C2 C1 H1A 119.9 . . ?
C16 C1 H1A 119.9 . . ?
C16 C1 C2 120.2(3) . . ?
C1 C2 H2 120.2 . . ?
C3 C2 C1 119.6(3) . . ?
C3 C2 H2 120.2 . . ?
C2 C3 H3 119.7 . . ?
C2 C3 C4 120.7(3) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 C5 120.0(2) . . ?
C3 C4 C17 119.2(2) . . ?
C17 C4 C5 120.8(2) . . ?
O1 C5 C4 112.36(19) . . ?
O1 C5 H5A 109.1 . . ?
O1 C5 H5B 109.1 . . ?
C4 C5 H5A 109.1 . . ?
C4 C5 H5B 109.1 . . ?
H5A C5 H5B 107.9 . . ?
O1 C6 H6 108.7 . . ?
O1 C6 C66 111.45(17) . . ?
O1 C6 C23 114.58(17) . . ?
C66 C6 H6 108.7 . . ?
C23 C6 H6 108.7 . . ?
C23 C6 C66 104.44(18) . . ?
C8 C66 C6 102.18(17) . . ?
C8 C66 C25 114.73(17) . . ?
C25 C66 C6 110.30(18) . . ?
C26 C66 C6 113.20(17) . . ?
C26 C66 C8 116.39(19) . . ?
C26 C66 C25 100.42(17) . . ?
C9 C8 C66 118.46(19) . . ?
C22 C8 C66 111.63(19) . . ?
C22 C8 C9 129.6(2) . . ?
O2 C9 N1 124.6(2) . . ?
O2 C9 C8 119.5(2) . . ?
N1 C9 C8 115.88(19) . . ?
N1 C10 C21 122.5(2) . . ?
C11 C10 N1 117.6(2) . . ?
C11 C10 C21 119.9(2) . . ?
C10 C11 H11 119.4 . . ?
C10 C11 C12 121.1(2) . . ?
C12 C11 H11 119.4 . . ?
C11 C12 C13 122.1(2) . . ?
C11 C12 C18 119.4(2) . . ?
C13 C12 C18 118.5(2) . . ?
C12 C13 H13 119.5 . . ?
C14 C13 C12 120.9(3) . . ?
C14 C13 H13 119.5 . . ?
C13 C14 H14 119.7 . . ?
C13 C14 C15 120.5(3) . . ?
C15 C14 H14 119.7 . . ?
C14 C15 H15 119.9 . . ?
C19 C15 C14 120.1(3) . . ?
C19 C15 H15 119.9 . . ?
C1 C16 H16 119.8 . . ?
C1 C16 C17 120.3(3) . . ?
C17 C16 H16 119.8 . . ?
C4 C17 H17 120.0 . . ?
C16 C17 C4 120.0(3) . . ?
C16 C17 H17 120.0 . . ?
C19 C18 C12 118.9(2) . . ?
C20 C18 C12 117.8(2) . . ?
C20 C18 C19 123.3(3) . . ?
C15 C19 C18 121.1(3) . . ?
C15 C19 H19 119.5 . . ?
C18 C19 H19 119.5 . . ?
C18 C20 H20 118.9 . . ?
C21 C20 C18 122.3(2) . . ?
C21 C20 H20 118.9 . . ?
C10 C21 H21 120.2 . . ?
C20 C21 C10 119.6(2) . . ?
C20 C21 H21 120.2 . . ?
C8 C22 H22 124.1 . . ?
C8 C22 C23 111.9(2) . . ?
C23 C22 H22 124.1 . . ?
C22 C23 C6 106.63(18) . . ?
C24 C23 C6 126.2(2) . . ?
C24 C23 C22 127.2(2) . . ?
C23 C24 H24A 120.0 . . ?
C23 C24 H24B 120.0 . . ?
H24A C24 H24B 120.0 . . ?
O3 C25 N2 126.8(2) . . ?
O3 C25 C66 127.04(19) . . ?
N2 C25 C66 106.17(18) . . ?
N3 C26 C66 113.20(19) . . ?
N3 C26 C27 121.9(2) . . ?
C27 C26 C66 124.9(2) . . ?
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 . . ?
C29 C28 N2 121.1(2) . . ?
C29 C28 C33 119.8(2) . . ?
C33 C28 N2 119.1(2) . . ?
C28 C29 H29 120.1 . . ?
C30 C29 C28 119.7(2) . . ?
C30 C29 H29 120.1 . . ?
C29 C30 H30 119.7 . . ?
C29 C30 C31 120.5(3) . . ?
C31 C30 H30 119.7 . . ?
C30 C31 H31 120.3 . . ?
C32 C31 C30 119.5(2) . . ?
C32 C31 H31 120.3 . . ?
C31 C32 H32 119.3 . . ?
C31 C32 C33 121.4(3) . . ?
C33 C32 H32 119.3 . . ?
C28 C33 H33 120.4 . . ?
C32 C33 C28 119.1(3) . . ?
C32 C33 H33 120.4 . . ?
C35 C34 H34 120.2 . . ?
C35 C34 C50 119.5(3) . . ?
C50 C34 H34 120.2 . . ?
C34 C35 H35 119.7 . . ?
C34 C35 C36 120.7(3) . . ?
C36 C35 H35 119.7 . . ?
C35 C36 H36 120.0 . . ?
C35 C36 C37 119.9(3) . . ?
C37 C36 H36 120.0 . . ?
C36 C37 C38 120.5(3) . . ?
C49 C37 C36 119.1(3) . . ?
C49 C37 C38 120.3(3) . . ?
O4 C38 C37 113.5(2) . . ?
O4 C38 H38A 108.9 . . ?
O4 C38 H38B 108.9 . . ?
C37 C38 H38A 108.9 . . ?
C37 C38 H38B 108.9 . . ?
H38A C38 H38B 107.7 . . ?
O4 C39 H39 108.7 . . ?
O4 C39 C40 110.70(18) . . ?
O4 C39 C65 115.32(19) . . ?
C40 C39 H39 108.7 . . ?
C65 C39 H39 108.7 . . ?
C65 C39 C40 104.56(18) . . ?
C41 C40 C39 101.98(17) . . ?
C41 C40 C53 112.93(17) . . ?
C51 C40 C39 114.46(18) . . ?
C51 C40 C41 114.72(18) . . ?
C51 C40 C53 100.53(18) . . ?
C53 C40 C39 112.77(18) . . ?
C42 C41 C40 116.83(19) . . ?
C64 C41 C40 111.87(19) . . ?
C64 C41 C42 131.3(2) . . ?
O6 C42 N4 124.5(2) . . ?
O6 C42 C41 119.24(19) . . ?
N4 C42 C41 116.17(19) . . ?
N4 C43 C44 116.0(2) . . ?
C63 C43 N4 124.6(2) . . ?
C63 C43 C44 119.4(2) . . ?
C43 C44 H44 120.0 . . ?
C45 C44 C43 119.9(3) . . ?
C45 C44 H44 120.0 . . ?
C44 C45 H45 119.2 . . ?
C44 C45 C46 121.7(3) . . ?
C46 C45 H45 119.2 . . ?
C45 C46 C47 123.8(3) . . ?
C45 C46 C60 118.2(2) . . ?
C60 C46 C47 118.0(3) . . ?
C46 C47 H47 119.3 . . ?
C48 C47 C46 121.3(3) . . ?
C48 C47 H47 119.3 . . ?
C47 C48 H48 119.8 . . ?
C47 C48 C62 120.4(3) . . ?
C62 C48 H48 119.8 . . ?
C37 C49 H49 119.7 . . ?
C37 C49 C50 120.6(3) . . ?
C50 C49 H49 119.7 . . ?
C34 C50 C49 120.1(3) . . ?
C34 C50 H50 120.0 . . ?
C49 C50 H50 120.0 . . ?
N5 C51 C40 113.1(2) . . ?
N5 C51 C52 121.5(2) . . ?
C52 C51 C40 125.4(2) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
O5 C53 N6 126.9(2) . . ?
O5 C53 C40 127.2(2) . . ?
N6 C53 C40 105.90(18) . . ?
C55 C54 N6 120.1(2) . . ?
C55 C54 C59 120.6(2) . . ?
C59 C54 N6 119.3(2) . . ?
C54 C55 H55 120.5 . . ?
C54 C55 C56 118.9(2) . . ?
C56 C55 H55 120.5 . . ?
C55 C56 H56 119.7 . . ?
C57 C56 C55 120.6(3) . . ?
C57 C56 H56 119.7 . . ?
C56 C57 H57 120.2 . . ?
C58 C57 C56 119.6(3) . . ?
C58 C57 H57 120.2 . . ?
C57 C58 H58 119.7 . . ?
C57 C58 C59 120.6(3) . . ?
C59 C58 H58 119.7 . . ?
C54 C59 H59 120.2 . . ?
C58 C59 C54 119.6(2) . . ?
C58 C59 H59 120.2 . . ?
C46 C60 C61 119.4(2) . . ?
C63 C60 C46 119.4(2) . . ?
C63 C60 C61 121.1(2) . . ?
C60 C61 H61 119.4 . . ?
C62 C61 C60 121.3(3) . . ?
C62 C61 H61 119.4 . . ?
C48 C62 H62 120.2 . . ?
C61 C62 C48 119.5(3) . . ?
C61 C62 H62 120.2 . . ?
C43 C63 C60 121.4(2) . . ?
C43 C63 H63 119.3 . . ?
C60 C63 H63 119.3 . . ?
C41 C64 H64 124.2 . . ?
C41 C64 C65 111.7(2) . . ?
C65 C64 H64 124.2 . . ?
C7 C65 C39 127.4(2) . . ?
C7 C65 C64 126.9(2) . . ?
C64 C65 C39 105.7(2) . . ?
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 C5 1.447(3) . ?
O1 C6 1.408(3) . ?
O2 C9 1.223(3) . ?
O3 C25 1.222(3) . ?
O4 C38 1.427(3) . ?
O4 C39 1.416(3) . ?
O5 C53 1.223(3) . ?
O6 C42 1.223(3) . ?
C7 H7A 0.9500 . ?
C7 H7B 0.9500 . ?
C7 C65 1.330(3) . ?
N1 H1 0.8800 . ?
N1 C9 1.367(3) . ?
N1 C10 1.416(3) . ?
N2 N3 1.419(3) . ?
N2 C25 1.372(3) . ?
N2 C28 1.418(3) . ?
N3 C26 1.284(3) . ?
N4 H4 0.8800 . ?
N4 C42 1.367(3) . ?
N4 C43 1.405(3) . ?
N5 N6 1.420(3) . ?
N5 C51 1.285(3) . ?
N6 C53 1.369(3) . ?
N6 C54 1.418(3) . ?
C1 H1A 0.9500 . ?
C1 C2 1.388(5) . ?
C1 C16 1.376(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.386(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.386(4) . ?
C4 C5 1.504(4) . ?
C4 C17 1.395(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6 1.0000 . ?
C6 C66 1.570(3) . ?
C6 C23 1.520(3) . ?
C66 C8 1.518(3) . ?
C66 C25 1.520(3) . ?
C66 C26 1.509(3) . ?
C8 C9 1.477(3) . ?
C8 C22 1.343(3) . ?
C10 C11 1.369(3) . ?
C10 C21 1.420(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.411(3) . ?
C12 C13 1.416(4) . ?
C12 C18 1.427(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.365(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.409(5) . ?
C15 H15 0.9500 . ?
C15 C19 1.362(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.385(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.415(3) . ?
C18 C20 1.412(4) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C20 C21 1.363(4) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C22 C23 1.447(3) . ?
C23 C24 1.323(3) . ?
C24 H24A 0.9500 . ?
C24 H24B 0.9500 . ?
C26 C27 1.486(3) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.392(3) . ?
C28 C33 1.400(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.385(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.393(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.364(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.390(4) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C34 C35 1.368(5) . ?
C34 C50 1.382(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.390(5) . ?
C36 H36 0.9500 . ?
C36 C37 1.392(4) . ?
C37 C38 1.501(4) . ?
C37 C49 1.373(4) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 H39 1.0000 . ?
C39 C40 1.558(3) . ?
C39 C65 1.527(3) . ?
C40 C41 1.513(3) . ?
C40 C51 1.512(3) . ?
C40 C53 1.524(3) . ?
C41 C42 1.482(3) . ?
C41 C64 1.335(3) . ?
C43 C44 1.427(3) . ?
C43 C63 1.359(3) . ?
C44 H44 0.9500 . ?
C44 C45 1.359(4) . ?
C45 H45 0.9500 . ?
C45 C46 1.409(4) . ?
C46 C47 1.423(4) . ?
C46 C60 1.414(4) . ?
C47 H47 0.9500 . ?
C47 C48 1.362(5) . ?
C48 H48 0.9500 . ?
C48 C62 1.415(5) . ?
C49 H49 0.9500 . ?
C49 C50 1.390(5) . ?
C50 H50 0.9500 . ?
C51 C52 1.486(3) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C54 C55 1.386(3) . ?
C54 C59 1.387(3) . ?
C55 H55 0.9500 . ?
C55 C56 1.391(4) . ?
C56 H56 0.9500 . ?
C56 C57 1.386(4) . ?
C57 H57 0.9500 . ?
C57 C58 1.378(4) . ?
C58 H58 0.9500 . ?
C58 C59 1.382(4) . ?
C59 H59 0.9500 . ?
C60 C61 1.416(4) . ?
C60 C63 1.408(3) . ?
C61 H61 0.9500 . ?
C61 C62 1.363(4) . ?
C62 H62 0.9500 . ?
C63 H63 0.9500 . ?
C64 H64 0.9500 . ?
C64 C65 1.459(3) . ?
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
O1 C6 C66 C8 141.36(18) . . . . ?
O1 C6 C66 C25 -96.2(2) . . . . ?
O1 C6 C66 C26 15.4(2) . . . . ?
O1 C6 C23 C22 -139.12(19) . . . . ?
O1 C6 C23 C24 40.3(3) . . . . ?
O4 C39 C40 C41 144.64(18) . . . . ?
O4 C39 C40 C51 20.2(3) . . . . ?
O4 C39 C40 C53 -94.0(2) . . . . ?
O4 C39 C65 C7 42.6(3) . . . . ?
O4 C39 C65 C64 -140.10(19) . . . . ?
N1 C10 C11 C12 179.9(2) . . . . ?
N1 C10 C21 C20 -179.7(2) . . . . ?
N2 N3 C26 C66 -3.1(3) . . . . ?
N2 N3 C26 C27 176.8(2) . . . . ?
N2 C28 C29 C30 -179.9(2) . . . . ?
N2 C28 C33 C32 -179.4(3) . . . . ?
N3 N2 C25 O3 -176.9(2) . . . . ?
N3 N2 C25 C66 4.6(2) . . . . ?
N3 N2 C28 C29 178.5(2) . . . . ?
N3 N2 C28 C33 -2.7(3) . . . . ?
N4 C43 C44 C45 178.3(2) . . . . ?
N4 C43 C63 C60 -178.0(2) . . . . ?
N5 N6 C53 O5 -174.6(2) . . . . ?
N5 N6 C53 C40 5.7(2) . . . . ?
N5 N6 C54 C55 23.1(3) . . . . ?
N5 N6 C54 C59 -157.9(2) . . . . ?
N6 N5 C51 C40 0.2(2) . . . . ?
N6 N5 C51 C52 179.02(19) . . . . ?
N6 C54 C55 C56 177.4(2) . . . . ?
N6 C54 C59 C58 -177.3(2) . . . . ?
C1 C2 C3 C4 1.4(4) . . . . ?
C1 C16 C17 C4 1.6(4) . . . . ?
C2 C1 C16 C17 -1.0(4) . . . . ?
C2 C3 C4 C5 177.8(2) . . . . ?
C2 C3 C4 C17 -0.8(4) . . . . ?
C3 C4 C5 O1 132.8(2) . . . . ?
C3 C4 C17 C16 -0.7(4) . . . . ?
C5 O1 C6 C66 140.90(19) . . . . ?
C5 O1 C6 C23 -100.8(2) . . . . ?
C5 C4 C17 C16 -179.3(2) . . . . ?
C6 O1 C5 C4 -65.5(3) . . . . ?
C6 C66 C8 C9 173.09(18) . . . . ?
C6 C66 C8 C22 -12.2(2) . . . . ?
C6 C66 C25 O3 -64.6(3) . . . . ?
C6 C66 C25 N2 113.9(2) . . . . ?
C6 C66 C26 N3 -112.0(2) . . . . ?
C6 C66 C26 C27 68.1(3) . . . . ?
C66 C6 C23 C22 -16.9(2) . . . . ?
C66 C6 C23 C24 162.5(2) . . . . ?
C66 C8 C9 O2 16.2(3) . . . . ?
C66 C8 C9 N1 -164.67(19) . . . . ?
C66 C8 C22 C23 1.7(3) . . . . ?
C8 C66 C25 O3 50.2(3) . . . . ?
C8 C66 C25 N2 -131.34(19) . . . . ?
C8 C66 C26 N3 130.0(2) . . . . ?
C8 C66 C26 C27 -49.9(3) . . . . ?
C8 C22 C23 C6 10.1(3) . . . . ?
C8 C22 C23 C24 -169.3(2) . . . . ?
C9 N1 C10 C11 -166.3(2) . . . . ?
C9 N1 C10 C21 14.3(4) . . . . ?
C9 C8 C22 C23 175.7(2) . . . . ?
C10 N1 C9 O2 -0.2(4) . . . . ?
C10 N1 C9 C8 -179.3(2) . . . . ?
C10 C11 C12 C13 -179.0(2) . . . . ?
C10 C11 C12 C18 0.0(3) . . . . ?
C11 C10 C21 C20 0.9(4) . . . . ?
C11 C12 C13 C14 178.7(3) . . . . ?
C11 C12 C18 C19 -178.4(2) . . . . ?
C11 C12 C18 C20 0.5(3) . . . . ?
C12 C13 C14 C15 0.0(5) . . . . ?
C12 C18 C19 C15 -0.8(4) . . . . ?
C12 C18 C20 C21 -0.3(4) . . . . ?
C13 C12 C18 C19 0.6(4) . . . . ?
C13 C12 C18 C20 179.5(2) . . . . ?
C13 C14 C15 C19 -0.1(5) . . . . ?
C14 C15 C19 C18 0.5(5) . . . . ?
C16 C1 C2 C3 -0.5(5) . . . . ?
C17 C4 C5 O1 -48.6(3) . . . . ?
C18 C12 C13 C14 -0.3(4) . . . . ?
C18 C20 C21 C10 -0.4(4) . . . . ?
C19 C18 C20 C21 178.6(2) . . . . ?
C20 C18 C19 C15 -179.6(3) . . . . ?
C21 C10 C11 C12 -0.7(3) . . . . ?
C22 C8 C9 O2 -157.5(2) . . . . ?
C22 C8 C9 N1 21.7(3) . . . . ?
C23 C6 C66 C8 17.1(2) . . . . ?
C23 C6 C66 C25 139.54(17) . . . . ?
C23 C6 C66 C26 -108.9(2) . . . . ?
C25 N2 N3 C26 -1.1(3) . . . . ?
C25 N2 C28 C29 -1.9(4) . . . . ?
C25 N2 C28 C33 176.9(2) . . . . ?
C25 C66 C8 C9 53.7(3) . . . . ?
C25 C66 C8 C22 -131.5(2) . . . . ?
C25 C66 C26 N3 5.5(2) . . . . ?
C25 C66 C26 C27 -174.4(2) . . . . ?
C26 C66 C8 C9 -63.1(3) . . . . ?
C26 C66 C8 C22 111.7(2) . . . . ?
C26 C66 C25 O3 175.8(2) . . . . ?
C26 C66 C25 N2 -5.7(2) . . . . ?
C28 N2 N3 C26 178.6(2) . . . . ?
C28 N2 C25 O3 3.5(4) . . . . ?
C28 N2 C25 C66 -175.0(2) . . . . ?
C28 C29 C30 C31 -0.8(4) . . . . ?
C29 C28 C33 C32 -0.6(4) . . . . ?
C29 C30 C31 C32 -0.4(5) . . . . ?
C30 C31 C32 C33 1.1(5) . . . . ?
C31 C32 C33 C28 -0.6(5) . . . . ?
C33 C28 C29 C30 1.3(4) . . . . ?
C34 C35 C36 C37 0.1(5) . . . . ?
C35 C34 C50 C49 1.2(5) . . . . ?
C35 C36 C37 C38 -177.5(3) . . . . ?
C35 C36 C37 C49 1.4(4) . . . . ?
C36 C37 C38 O4 -52.9(3) . . . . ?
C36 C37 C49 C50 -1.6(4) . . . . ?
C37 C49 C50 C34 0.3(4) . . . . ?
C38 O4 C39 C40 146.2(2) . . . . ?
C38 O4 C39 C65 -95.3(2) . . . . ?
C38 C37 C49 C50 177.3(3) . . . . ?
C39 O4 C38 C37 -62.0(3) . . . . ?
C39 C40 C41 C42 166.07(18) . . . . ?
C39 C40 C41 C64 -15.5(2) . . . . ?
C39 C40 C51 N5 -118.2(2) . . . . ?
C39 C40 C51 C52 63.1(3) . . . . ?
C39 C40 C53 O5 -62.4(3) . . . . ?
C39 C40 C53 N6 117.38(19) . . . . ?
C40 C39 C65 C7 164.4(2) . . . . ?
C40 C39 C65 C64 -18.3(2) . . . . ?
C40 C41 C42 O6 10.7(3) . . . . ?
C40 C41 C42 N4 -166.99(19) . . . . ?
C40 C41 C64 C65 4.3(3) . . . . ?
C41 C40 C51 N5 124.4(2) . . . . ?
C41 C40 C51 C52 -54.3(3) . . . . ?
C41 C40 C53 O5 52.6(3) . . . . ?
C41 C40 C53 N6 -127.66(19) . . . . ?
C41 C64 C65 C7 -173.3(2) . . . . ?
C41 C64 C65 C39 9.4(3) . . . . ?
C42 N4 C43 C44 -180.0(2) . . . . ?
C42 N4 C43 C63 -0.5(3) . . . . ?
C42 C41 C64 C65 -177.6(2) . . . . ?
C43 N4 C42 O6 -1.7(4) . . . . ?
C43 N4 C42 C41 175.84(19) . . . . ?
C43 C44 C45 C46 -0.5(4) . . . . ?
C44 C43 C63 C60 1.5(3) . . . . ?
C44 C45 C46 C47 -177.5(3) . . . . ?
C44 C45 C46 C60 1.7(4) . . . . ?
C45 C46 C47 C48 179.4(3) . . . . ?
C45 C46 C60 C61 179.6(3) . . . . ?
C45 C46 C60 C63 -1.4(4) . . . . ?
C46 C47 C48 C62 0.8(6) . . . . ?
C46 C60 C61 C62 1.4(4) . . . . ?
C46 C60 C63 C43 -0.2(4) . . . . ?
C47 C46 C60 C61 -1.1(4) . . . . ?
C47 C46 C60 C63 177.9(3) . . . . ?
C47 C48 C62 C61 -0.6(5) . . . . ?
C49 C37 C38 O4 128.2(3) . . . . ?
C50 C34 C35 C36 -1.4(5) . . . . ?
C51 N5 N6 C53 -3.9(2) . . . . ?
C51 N5 N6 C54 -168.23(19) . . . . ?
C51 C40 C41 C42 -69.6(3) . . . . ?
C51 C40 C41 C64 108.8(2) . . . . ?
C51 C40 C53 O5 175.3(2) . . . . ?
C51 C40 C53 N6 -4.9(2) . . . . ?
C53 N6 C54 C55 -138.9(2) . . . . ?
C53 N6 C54 C59 40.1(3) . . . . ?
C53 C40 C41 C42 44.8(3) . . . . ?
C53 C40 C41 C64 -136.8(2) . . . . ?
C53 C40 C51 N5 2.9(2) . . . . ?
C53 C40 C51 C52 -175.8(2) . . . . ?
C54 N6 C53 O5 -11.7(4) . . . . ?
C54 N6 C53 C40 168.6(2) . . . . ?
C54 C55 C56 C57 0.4(4) . . . . ?
C55 C54 C59 C58 1.7(4) . . . . ?
C55 C56 C57 C58 0.6(4) . . . . ?
C56 C57 C58 C59 -0.5(4) . . . . ?
C57 C58 C59 C54 -0.6(4) . . . . ?
C59 C54 C55 C56 -1.6(4) . . . . ?
C60 C46 C47 C48 0.1(5) . . . . ?
C60 C61 C62 C48 -0.5(4) . . . . ?
C61 C60 C63 C43 178.8(2) . . . . ?
C63 C43 C44 C45 -1.2(4) . . . . ?
C63 C60 C61 C62 -177.6(2) . . . . ?
C64 C41 C42 O6 -167.3(2) . . . . ?
C64 C41 C42 N4 14.9(3) . . . . ?
C65 C39 C40 C41 19.9(2) . . . . ?
C65 C39 C40 C51 -104.6(2) . . . . ?
C65 C39 C40 C53 141.25(18) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.500 -0.749 883.8 204.4 '4 CH3C6H5'
2 0.500 0.000 -0.544 883.8 204.4 '4 CH3C6H5'
