#------------------------------------------------------------------------------
#$Date: 2022-10-13 03:50:24 +0300 (Thu, 13 Oct 2022) $
#$Revision: 278559 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/89/7158924.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_7158924
loop_
_publ_author_name
'Chaudhry, Mohammad T.'
'Patrick, Brian O.'
'Akine, Shigehisa'
'MacLachlan, Mark J.'
_publ_section_title
;
 Noncooperative guest binding by metal-free [2 + 2] Schiff-base
 macrocycles
;
_journal_name_full               'Organic & Biomolecular Chemistry'
_journal_paper_doi               10.1039/D2OB01511K
_journal_year                    2022
_chemical_formula_moiety         'C48 H44 N4 O10'
_chemical_formula_sum            'C48 H44 N4 O10'
_chemical_formula_weight         836.87
_chemical_name_systematic        macrocycle
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2021-12-08
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2022-04-18 deposited with the CCDC.	2022-10-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   47.0846(12)
_cell_length_b                   47.0846(12)
_cell_length_c                   10.6294(5)
_cell_measurement_reflns_used    6913
_cell_measurement_temperature    100
_cell_measurement_theta_max      21.07
_cell_measurement_theta_min      2.160
_cell_volume                     20407.8(12)
_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 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 5.6
_diffrn_detector_type            'Bruker SMART CCD 6000 area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART CCD 6000 area detector'
_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  0.0633
_diffrn_reflns_av_unetI/netI     0.0485
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       49
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       50
_diffrn_reflns_limit_k_min       -50
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            39894
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        22.522
_diffrn_reflns_theta_max         22.522
_diffrn_reflns_theta_min         1.730
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           0.99
_diffrn_source_power             0.0495
_diffrn_source_target            Mo
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_T_max  0.7448
_exptl_absorpt_correction_T_min  0.5945
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0888 before and 0.0573 after correction.
The Ratio of minimum to maximum transmission is 0.7982.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.226
_exptl_crystal_description       prism
_exptl_crystal_F_000             7920
_exptl_crystal_preparation
'Macrocyclization with substituted bisformylphenol and substituted o-phenylene diamine.,Luminescent'
_exptl_crystal_recrystallization_method 'Slow evaporation from DCM.'
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.326
_refine_diff_density_min         -0.210
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     567
_refine_ls_number_reflns         5932
_refine_ls_number_restraints     894
_refine_ls_restrained_S_all      0.960
_refine_ls_R_factor_all          0.0853
_refine_ls_R_factor_gt           0.0589
_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)+(0.0731P)²+61.2522P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1409
_refine_ls_wR_factor_ref         0.1556
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4343
_reflns_number_total             5932
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ob01511k2.cif
_cod_data_source_block           mm509_sq
_cod_original_cell_volume        20407.8(14)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               7158924
_shelx_shelxl_version_number     2017/1
_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   0.991
_shelx_estimated_absorpt_t_min   0.977
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H3(0.058) H5(0.052) H6(0.054) H8(0.062) H1A(0.088) H1B(0.088)
 H1C(0.088) H2A(0.058) H2B(0.058) H3A(0.068) H3B(0.068) H3C(0.068) H4A(0.047)
 H4B(0.047) H7(0.042) H10(0.043) H11(0.044) H13(0.046) H14(0.051) H15(0.049)
 H19(0.043) H20(0.046) H21(0.047) H24(0.042) H26(0.044) H29(0.04) H31(0.037)
 H33(0.044) H34(0.049) H35(0.048) H39(0.052) H40(0.054) H41(0.051) H44(0.044)
 H45A(0.05) H45B(0.05) H46A(0.077) H46B(0.077) H46C(0.077) H47A(0.068)
 H47B(0.068) H48B(0.128) H48A(0.128) H48C(0.128)
 Fixed X: H3(0.28078) H5(0.149115) H6(0.134105) H8(0.257725) H1A(0.404621)
 H1B(0.430453) H1C(0.422027) H2A(0.368471) H2B(0.375984) H3A(0.48855)
 H3B(0.493735) H3C(0.48441) H4A(0.441052) H4B(0.437226) H7(0.387331)
 H10(0.3358) H11(0.353891) H13(0.342187) H14(0.307258) H15(0.254255)
 H19(0.26709) H20(0.256602) H21(0.204056) H24(0.145989) H26(0.092753)
 H29(0.033551) H31(0.054741) H33(0.053226) H34(0.077892) H35(0.133621)
 H39(0.152013) H40(0.181531) H41(0.237409) H44(0.28816) H45A(-0.042561) H45B(-
 0.016965) H46A(-0.026383) H46B(0.011387) H46C(-0.012748) H47A(0.069914)
 H47B(0.054717) H48B(0.020745) H48A(0.037558) H48C(0.006775)
 Fixed Y: H3(0.261913) H5(0.165188) H6(0.215593) H8(0.289734) H1A(0.494944)
 H1B(0.484209) H1C(0.483905) H2A(0.440433) H2B(0.441215) H3A(0.407424)
 H3B(0.390366) H3C(0.418502) H4A(0.355621) H4B(0.365713) H7(0.326741)
 H10(0.388628) H11(0.276413) H13(0.218885) H14(0.163234) H15(0.144151)
 H19(0.203165) H20(0.214453) H21(0.202001) H24(0.18021) H26(0.138224)
 H29(0.16481) H31(0.163531) H33(0.17342) H34(0.200872) H35(0.241037)
 H39(0.290058) H40(0.334959) H41(0.355944) H44(0.356711) H45A(0.129107)
 H45B(0.136169) H46A(0.180581) H46B(0.192105) H46C(0.185514) H47A(0.12962)
 H47B(0.0951) H48B(0.109249) H48A(0.087404) H48C(0.074612)
 Fixed Z: H3(0.442056) H5(0.5764) H6(0.501125) H8(0.278207) H1A(0.352868)
 H1B(0.309612) H1C(0.455635) H2A(0.420952) H2B(0.273003) H3A(0.370458)
 H3B(0.49168) H3C(0.508383) H4A(0.399661) H4B(0.540708) H7(0.406076)
 H10(0.353079) H11(0.33907) H13(0.331239) H14(0.361212) H15(0.43841)
 H19(0.676721) H20(0.876746) H21(0.933853) H24(0.882046) H26(0.921659)
 H29(0.640234) H31(0.449861) H33(0.224918) H34(0.040467) H35(0.041454)
 H39(0.34533) H40(0.477085) H41(0.507456) H44(0.459322) H45A(0.789457)
 H45B(0.678375) H46A(0.704527) H46B(0.729239) H46C(0.845459) H47A(1.117897)
 H47B(1.045564) H48B(1.234476) H48A(1.257934) H48C(1.165251)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_date_sample_data_collection 2020-11-16
_olex2_date_sample_submission    2020-11-16
_olex2_exptl_crystal_mounting_method
'Mounted to a mylar loop using parafin oil.'
_olex2_submission_original_sample_id 'mac OC2'
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.40024(6) 0.42486(6) 0.3797(3) 0.0436(7) Uani 1 1 d . U . . .
O2 O 0.42864(6) 0.39067(5) 0.4071(2) 0.0396(6) Uani 1 1 d . U . . .
O3 O 0.26663(6) 0.24255(6) 0.4604(2) 0.0384(6) Uani 1 1 d . U . . .
H3 H 0.280780 0.261913 0.442056 0.058 Uiso 1 1 calc R U . . .
O4 O 0.22558(5) 0.17709(5) 0.4900(2) 0.0347(6) Uani 1 1 d . U . . .
O5 O 0.16646(5) 0.16645(6) 0.5492(2) 0.0344(6) Uani 1 1 d . U . . .
H5 H 0.149115 0.165188 0.576400 0.052 Uiso 1 1 calc R U . . .
O6 O 0.14584(5) 0.22651(6) 0.4402(2) 0.0362(6) Uani 1 1 d . U . . .
H6 H 0.134105 0.215593 0.501125 0.054 Uiso 1 1 calc R U . . .
O7 O 0.17502(6) 0.25784(6) 0.2170(2) 0.0410(6) Uani 1 1 d . U . . .
O8 O 0.23805(6) 0.28129(6) 0.2556(3) 0.0413(7) Uani 1 1 d . U . . .
H8 H 0.257725 0.289734 0.278207 0.062 Uiso 1 1 calc R U . . .
O9 O 0.00100(6) 0.13700(7) 0.8494(2) 0.0488(7) Uani 1 1 d . U . . .
O10 O 0.03299(6) 0.12099(7) 1.0023(2) 0.0496(7) Uani 1 1 d . U . . .
N1 N 0.29264(7) 0.32537(7) 0.3573(3) 0.0361(7) Uani 1 1 d . U . . .
N2 N 0.32241(7) 0.28907(7) 0.3925(3) 0.0350(7) Uani 1 1 d . U . . .
N3 N 0.12706(7) 0.16677(7) 0.7170(3) 0.0318(7) Uani 1 1 d . U . . .
N4 N 0.09339(6) 0.18306(6) 0.5540(3) 0.0303(7) Uani 1 1 d . U . . .
C1 C 0.41310(10) 0.48010(9) 0.3701(5) 0.0583(12) Uani 1 1 d . U . . .
H1A H 0.404621 0.494944 0.352868 0.088 Uiso 1 1 calc R U . . .
H1B H 0.430453 0.484209 0.309612 0.088 Uiso 1 1 calc R U . . .
H1C H 0.422027 0.483905 0.455635 0.088 Uiso 1 1 calc R U . . .
C2 C 0.38581(9) 0.44523(9) 0.3581(4) 0.0485(11) Uani 1 1 d . U . . .
H2A H 0.368471 0.440433 0.420952 0.058 Uiso 1 1 calc R U . . .
H2B H 0.375984 0.441215 0.273003 0.058 Uiso 1 1 calc R U . . .
C3 C 0.48112(9) 0.39989(9) 0.4565(4) 0.0450(10) Uani 1 1 d . U . . .
H3A H 0.488550 0.407424 0.370458 0.068 Uiso 1 1 calc R U . . .
H3B H 0.493735 0.390366 0.491680 0.068 Uiso 1 1 calc R U . . .
H3C H 0.484410 0.418502 0.508383 0.068 Uiso 1 1 calc R U . . .
C4 C 0.44502(9) 0.37419(9) 0.4549(4) 0.0393(9) Uani 1 1 d . U . . .
H4A H 0.441052 0.355621 0.399661 0.047 Uiso 1 1 calc R U . . .
H4B H 0.437226 0.365713 0.540708 0.047 Uiso 1 1 calc R U . . .
C5 C 0.37975(8) 0.39162(8) 0.3790(3) 0.0345(9) Uani 1 1 d . U . . .
C6 C 0.39517(8) 0.37288(8) 0.3953(3) 0.0334(9) Uani 1 1 d . U . . .
C7 C 0.37681(8) 0.33934(8) 0.3962(3) 0.0347(9) Uani 1 1 d . U . . .
H7 H 0.387331 0.326741 0.406076 0.042 Uiso 1 1 calc R U . . .
C8 C 0.34277(8) 0.32348(8) 0.3828(3) 0.0325(9) Uani 1 1 d . U . . .
C9 C 0.32749(8) 0.34188(8) 0.3699(3) 0.0342(9) Uani 1 1 d . U . . .
C10 C 0.34626(9) 0.37605(8) 0.3655(3) 0.0357(9) Uani 1 1 d . U . . .
H10 H 0.335800 0.388628 0.353079 0.043 Uiso 1 1 calc R U . . .
C11 C 0.33227(9) 0.26868(8) 0.3695(4) 0.0371(9) Uani 1 1 d . U . . .
H11 H 0.353891 0.276413 0.339070 0.044 Uiso 1 1 calc R U . . .
C12 C 0.31064(8) 0.23397(8) 0.3895(3) 0.0347(9) Uani 1 1 d . U . . .
C13 C 0.32067(9) 0.21133(9) 0.3624(4) 0.0387(9) Uani 1 1 d . U . . .
H13 H 0.342187 0.218885 0.331239 0.046 Uiso 1 1 calc R U . . .
C14 C 0.30000(9) 0.17830(9) 0.3801(4) 0.0427(10) Uani 1 1 d . U . . .
H14 H 0.307258 0.163234 0.361212 0.051 Uiso 1 1 calc R U . . .
C15 C 0.26850(9) 0.16697(9) 0.4255(4) 0.0406(9) Uani 1 1 d . U . . .
H15 H 0.254255 0.144151 0.438410 0.049 Uiso 1 1 calc R U . . .
C16 C 0.25790(8) 0.18876(8) 0.4518(4) 0.0357(9) Uani 1 1 d . U . . .
C17 C 0.27850(8) 0.22231(8) 0.4341(3) 0.0334(9) Uani 1 1 d . U . . .
C18 C 0.22139(8) 0.18559(8) 0.6085(3) 0.0306(8) Uani 1 1 d . U . . .
C19 C 0.24560(9) 0.19857(8) 0.6978(4) 0.0359(9) Uani 1 1 d . U . . .
H19 H 0.267090 0.203165 0.676721 0.043 Uiso 1 1 calc R U . . .
C20 C 0.23935(8) 0.20502(9) 0.8168(4) 0.0383(9) Uani 1 1 d . U . . .
H20 H 0.256602 0.214453 0.876746 0.046 Uiso 1 1 calc R U . . .
C21 C 0.20836(8) 0.19798(9) 0.8504(4) 0.0389(9) Uani 1 1 d . U . . .
H21 H 0.204056 0.202001 0.933853 0.047 Uiso 1 1 calc R U . . .
C22 C 0.18305(8) 0.18481(8) 0.7609(3) 0.0323(8) Uani 1 1 d . U . . .
C23 C 0.18965(8) 0.17911(8) 0.6387(3) 0.0288(8) Uani 1 1 d . U . . .
C24 C 0.15022(8) 0.17726(8) 0.7971(4) 0.0351(9) Uani 1 1 d . U . . .
H24 H 0.145989 0.180210 0.882046 0.042 Uiso 1 1 calc R U . . .
C25 C 0.09522(8) 0.15943(8) 0.7523(3) 0.0311(8) Uani 1 1 d . U . . .
C26 C 0.08078(8) 0.14379(9) 0.8646(4) 0.0366(9) Uani 1 1 d . U . . .
H26 H 0.092753 0.138224 0.921659 0.044 Uiso 1 1 calc R U . . .
C27 C 0.04913(9) 0.13621(9) 0.8941(3) 0.0389(9) Uani 1 1 d . U . . .
C28 C 0.03161(8) 0.14481(9) 0.8102(4) 0.0370(9) Uani 1 1 d . U . . .
C29 C 0.04564(8) 0.15947(8) 0.6976(3) 0.0335(9) Uani 1 1 d . U . . .
H29 H 0.033551 0.164810 0.640234 0.040 Uiso 1 1 calc R U . . .
C30 C 0.07733(8) 0.16665(8) 0.6659(3) 0.0306(8) Uani 1 1 d . U . . .
C31 C 0.07761(8) 0.17881(8) 0.4513(3) 0.0306(8) Uani 1 1 d . U . . .
H31 H 0.054741 0.163531 0.449861 0.037 Uiso 1 1 calc R U . . .
C32 C 0.09336(8) 0.19647(8) 0.3373(3) 0.0310(8) Uani 1 1 d . U . . .
C33 C 0.07581(9) 0.18967(9) 0.2255(4) 0.0366(9) Uani 1 1 d . U . . .
H33 H 0.053226 0.173420 0.224918 0.044 Uiso 1 1 calc R U . . .
C34 C 0.09029(9) 0.20584(9) 0.1159(4) 0.0412(9) Uani 1 1 d . U . . .
H34 H 0.077892 0.200872 0.040467 0.049 Uiso 1 1 calc R U . . .
C35 C 0.12339(10) 0.22961(9) 0.1167(4) 0.0403(9) Uani 1 1 d . U . . .
H35 H 0.133621 0.241037 0.041454 0.048 Uiso 1 1 calc R U . . .
C36 C 0.14132(9) 0.23664(9) 0.2255(4) 0.0357(9) Uani 1 1 d . U . . .
C37 C 0.12713(8) 0.22015(8) 0.3376(3) 0.0309(8) Uani 1 1 d . U . . .
C38 C 0.19033(8) 0.28369(9) 0.2995(4) 0.0351(9) Uani 1 1 d . U . . .
C39 C 0.17479(9) 0.29837(9) 0.3583(4) 0.0429(10) Uani 1 1 d . U . . .
H39 H 0.152013 0.290058 0.345330 0.052 Uiso 1 1 calc R U . . .
C40 C 0.19236(9) 0.32513(9) 0.4358(4) 0.0453(10) Uani 1 1 d . U . . .
H40 H 0.181531 0.334959 0.477085 0.054 Uiso 1 1 calc R U . . .
C41 C 0.22550(9) 0.33764(9) 0.4535(4) 0.0429(10) Uani 1 1 d . U . . .
H41 H 0.237409 0.355944 0.507456 0.051 Uiso 1 1 calc R U . . .
C42 C 0.24168(8) 0.32345(8) 0.3922(4) 0.0353(9) Uani 1 1 d . U . . .
C43 C 0.22396(8) 0.29616(8) 0.3155(3) 0.0349(9) Uani 1 1 d . U . . .
C44 C 0.27668(9) 0.33765(8) 0.4087(4) 0.0363(9) Uani 1 1 d . U . . .
H44 H 0.288160 0.356711 0.459322 0.044 Uiso 1 1 calc R U . . .
C45 C -0.01934(8) 0.14293(9) 0.7641(4) 0.0415(10) Uani 1 1 d . U . . .
H45A H -0.042561 0.129107 0.789457 0.050 Uiso 1 1 calc R U . . .
H45B H -0.016965 0.136169 0.678375 0.050 Uiso 1 1 calc R U . . .
C46 C -0.01104(10) 0.17841(9) 0.7605(4) 0.0512(11) Uani 1 1 d . U . . .
H46A H -0.026383 0.180581 0.704527 0.077 Uiso 1 1 calc R U . . .
H46B H 0.011387 0.192105 0.729239 0.077 Uiso 1 1 calc R U . . .
H46C H -0.012748 0.185514 0.845459 0.077 Uiso 1 1 calc R U . . .
C47 C 0.04930(10) 0.11053(11) 1.0878(4) 0.0564(12) Uani 1 1 d . U . . .
H47A H 0.069914 0.129620 1.117897 0.068 Uiso 1 1 calc R U . . .
H47B H 0.054717 0.095100 1.045564 0.068 Uiso 1 1 calc R U . . .
C48 C 0.02665(13) 0.09403(14) 1.1956(5) 0.0854(17) Uani 1 1 d . U . . .
H48B H 0.020745 0.109249 1.234476 0.128 Uiso 1 1 calc R U . . .
H48A H 0.037558 0.087404 1.257934 0.128 Uiso 1 1 calc R U . . .
H48C H 0.006775 0.074612 1.165251 0.128 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
O O 0.0106 0.0060 '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
C5 O1 C2 117.5(3) . . ?
C6 O2 C4 117.9(3) . . ?
C17 O3 H3 109.5 . . ?
C18 O4 C16 116.2(3) . . ?
C23 O5 H5 109.5 . . ?
C37 O6 H6 109.5 . . ?
C38 O7 C36 119.9(3) . . ?
C43 O8 H8 109.5 . . ?
C28 O9 C45 118.0(3) . . ?
C27 O10 C47 117.5(3) . . ?
C44 N1 C9 119.3(3) . . ?
C11 N2 C8 123.5(3) . . ?
C24 N3 C25 121.1(3) . . ?
C31 N4 C30 121.5(3) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
O1 C2 C1 106.5(3) . . ?
O1 C2 H2A 110.4 . . ?
O1 C2 H2B 110.4 . . ?
C1 C2 H2A 110.4 . . ?
C1 C2 H2B 110.4 . . ?
H2A C2 H2B 108.6 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
C4 C3 H3C 109.5 . . ?
O2 C4 C3 105.3(3) . . ?
O2 C4 H4A 110.7 . . ?
O2 C4 H4B 110.7 . . ?
C3 C4 H4A 110.7 . . ?
C3 C4 H4B 110.7 . . ?
H4A C4 H4B 108.8 . . ?
O1 C5 C6 115.3(3) . . ?
O1 C5 C10 125.2(3) . . ?
C10 C5 C6 119.5(3) . . ?
O2 C6 C5 115.1(3) . . ?
C7 C6 O2 125.0(3) . . ?
C7 C6 C5 119.9(3) . . ?
C6 C7 H7 119.7 . . ?
C6 C7 C8 120.7(3) . . ?
C8 C7 H7 119.7 . . ?
C7 C8 N2 123.0(3) . . ?
C9 C8 N2 117.3(3) . . ?
C9 C8 C7 119.5(3) . . ?
C8 C9 N1 119.0(3) . . ?
C8 C9 C10 119.9(3) . . ?
C10 C9 N1 121.1(3) . . ?
C5 C10 C9 120.5(3) . . ?
C5 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
N2 C11 H11 119.9 . . ?
N2 C11 C12 120.3(3) . . ?
C12 C11 H11 119.9 . . ?
C13 C12 C11 121.1(3) . . ?
C13 C12 C17 118.7(3) . . ?
C17 C12 C11 120.2(3) . . ?
C12 C13 H13 119.4 . . ?
C14 C13 C12 121.2(3) . . ?
C14 C13 H13 119.4 . . ?
C13 C14 H14 120.0 . . ?
C13 C14 C15 119.9(3) . . ?
C15 C14 H14 120.0 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 120.0(3) . . ?
C16 C15 H15 120.0 . . ?
C15 C16 O4 119.8(3) . . ?
C15 C16 C17 120.8(3) . . ?
C17 C16 O4 119.3(3) . . ?
O3 C17 C12 122.4(3) . . ?
O3 C17 C16 118.2(3) . . ?
C16 C17 C12 119.4(3) . . ?
O4 C18 C19 124.1(3) . . ?
O4 C18 C23 116.2(3) . . ?
C19 C18 C23 119.7(3) . . ?
C18 C19 H19 119.4 . . ?
C20 C19 C18 121.1(3) . . ?
C20 C19 H19 119.4 . . ?
C19 C20 H20 119.7 . . ?
C19 C20 C21 120.5(3) . . ?
C21 C20 H20 119.7 . . ?
C20 C21 H21 120.1 . . ?
C20 C21 C22 119.7(4) . . ?
C22 C21 H21 120.1 . . ?
C21 C22 C24 119.5(3) . . ?
C23 C22 C21 119.7(3) . . ?
C23 C22 C24 120.8(3) . . ?
O5 C23 C18 118.4(3) . . ?
O5 C23 C22 122.4(3) . . ?
C22 C23 C18 119.2(3) . . ?
N3 C24 C22 121.2(3) . . ?
N3 C24 H24 119.4 . . ?
C22 C24 H24 119.4 . . ?
C26 C25 N3 122.5(3) . . ?
C26 C25 C30 119.9(3) . . ?
C30 C25 N3 117.5(3) . . ?
C25 C26 H26 119.6 . . ?
C27 C26 C25 120.7(3) . . ?
C27 C26 H26 119.6 . . ?
O10 C27 C26 124.8(3) . . ?
O10 C27 C28 115.6(3) . . ?
C26 C27 C28 119.5(3) . . ?
O9 C28 C27 115.0(3) . . ?
O9 C28 C29 125.5(3) . . ?
C29 C28 C27 119.6(3) . . ?
C28 C29 H29 119.4 . . ?
C28 C29 C30 121.3(3) . . ?
C30 C29 H29 119.4 . . ?
C25 C30 N4 117.6(3) . . ?
C29 C30 N4 123.4(3) . . ?
C29 C30 C25 118.9(3) . . ?
N4 C31 H31 118.9 . . ?
N4 C31 C32 122.3(3) . . ?
C32 C31 H31 118.9 . . ?
C33 C32 C31 120.6(3) . . ?
C33 C32 C37 119.2(3) . . ?
C37 C32 C31 120.2(3) . . ?
C32 C33 H33 119.2 . . ?
C34 C33 C32 121.6(4) . . ?
C34 C33 H33 119.2 . . ?
C33 C34 H34 120.4 . . ?
C33 C34 C35 119.2(4) . . ?
C35 C34 H34 120.4 . . ?
C34 C35 H35 119.8 . . ?
C36 C35 C34 120.4(4) . . ?
C36 C35 H35 119.8 . . ?
O7 C36 C37 120.7(3) . . ?
C35 C36 O7 117.5(3) . . ?
C35 C36 C37 121.3(3) . . ?
O6 C37 C32 122.2(3) . . ?
O6 C37 C36 119.5(3) . . ?
C36 C37 C32 118.3(3) . . ?
O7 C38 C39 123.8(3) . . ?
O7 C38 C43 115.6(3) . . ?
C39 C38 C43 120.5(4) . . ?
C38 C39 H39 120.0 . . ?
C40 C39 C38 120.0(4) . . ?
C40 C39 H39 120.0 . . ?
C39 C40 H40 119.8 . . ?
C41 C40 C39 120.3(4) . . ?
C41 C40 H40 119.8 . . ?
C40 C41 H41 119.9 . . ?
C40 C41 C42 120.2(4) . . ?
C42 C41 H41 119.9 . . ?
C41 C42 C44 119.3(3) . . ?
C43 C42 C41 119.7(3) . . ?
C43 C42 C44 121.1(3) . . ?
O8 C43 C38 118.4(3) . . ?
O8 C43 C42 122.3(3) . . ?
C42 C43 C38 119.3(3) . . ?
N1 C44 C42 122.1(3) . . ?
N1 C44 H44 119.0 . . ?
C42 C44 H44 119.0 . . ?
O9 C45 H45A 108.9 . . ?
O9 C45 H45B 108.9 . . ?
O9 C45 C46 113.5(3) . . ?
H45A C45 H45B 107.7 . . ?
C46 C45 H45A 108.9 . . ?
C46 C45 H45B 108.9 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O10 C47 H47A 110.2 . . ?
O10 C47 H47B 110.2 . . ?
O10 C47 C48 107.5(4) . . ?
H47A C47 H47B 108.5 . . ?
C48 C47 H47A 110.2 . . ?
C48 C47 H47B 110.2 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48B C48 H48A 109.5 . . ?
H48B C48 H48C 109.5 . . ?
H48A C48 H48C 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
O1 C2 1.444(4) . ?
O1 C5 1.368(4) . ?
O2 C4 1.433(4) . ?
O2 C6 1.371(4) . ?
O3 H3 0.8400 . ?
O3 C17 1.354(4) . ?
O4 C16 1.395(4) . ?
O4 C18 1.365(4) . ?
O5 H5 0.8400 . ?
O5 C23 1.343(4) . ?
O6 H6 0.8400 . ?
O6 C37 1.338(4) . ?
O7 C36 1.392(4) . ?
O7 C38 1.376(4) . ?
O8 H8 0.8400 . ?
O8 C43 1.342(4) . ?
O9 C28 1.362(4) . ?
O9 C45 1.444(4) . ?
O10 C27 1.367(4) . ?
O10 C47 1.427(5) . ?
N1 C9 1.428(4) . ?
N1 C44 1.277(4) . ?
N2 C8 1.415(4) . ?
N2 C11 1.281(4) . ?
N3 C24 1.272(4) . ?
N3 C25 1.411(4) . ?
N4 C30 1.414(4) . ?
N4 C31 1.279(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.501(5) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C3 C4 1.515(5) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.406(5) . ?
C5 C10 1.374(5) . ?
C6 C7 1.370(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.396(5) . ?
C8 C9 1.382(5) . ?
C9 C10 1.396(5) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C11 C12 1.445(5) . ?
C12 C13 1.395(5) . ?
C12 C17 1.409(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.374(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.388(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.376(5) . ?
C16 C17 1.393(5) . ?
C18 C19 1.370(5) . ?
C18 C23 1.405(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.366(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.372(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.404(5) . ?
C22 C23 1.393(5) . ?
C22 C24 1.454(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.388(5) . ?
C25 C30 1.398(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.384(5) . ?
C27 C28 1.406(5) . ?
C28 C29 1.374(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.396(5) . ?
C31 H31 0.9500 . ?
C31 C32 1.447(5) . ?
C32 C33 1.391(5) . ?
C32 C37 1.414(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.371(5) . ?
C34 H34 0.9500 . ?
C34 C35 1.392(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.371(5) . ?
C36 C37 1.397(5) . ?
C38 C39 1.382(5) . ?
C38 C43 1.397(5) . ?
C39 H39 0.9500 . ?
C39 C40 1.382(5) . ?
C40 H40 0.9500 . ?
C40 C41 1.378(5) . ?
C41 H41 0.9500 . ?
C41 C42 1.401(5) . ?
C42 C43 1.392(5) . ?
C42 C44 1.446(5) . ?
C44 H44 0.9500 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.514(5) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.492(6) . ?
C48 H48B 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48C 0.9800 . ?
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 C5 C6 O2 -1.2(5) . . . . ?
O1 C5 C6 C7 179.9(3) . . . . ?
O1 C5 C10 C9 -178.1(3) . . . . ?
O2 C6 C7 C8 -179.6(3) . . . . ?
O4 C16 C17 O3 3.0(5) . . . . ?
O4 C16 C17 C12 -176.9(3) . . . . ?
O4 C18 C19 C20 -176.7(3) . . . . ?
O4 C18 C23 O5 -2.5(4) . . . . ?
O4 C18 C23 C22 175.1(3) . . . . ?
O7 C36 C37 O6 4.5(5) . . . . ?
O7 C36 C37 C32 -173.7(3) . . . . ?
O7 C38 C39 C40 -177.3(3) . . . . ?
O7 C38 C43 O8 -3.2(5) . . . . ?
O7 C38 C43 C42 176.6(3) . . . . ?
O9 C28 C29 C30 179.7(3) . . . . ?
O10 C27 C28 O9 0.6(5) . . . . ?
O10 C27 C28 C29 -178.4(3) . . . . ?
N1 C9 C10 C5 179.3(3) . . . . ?
N2 C8 C9 N1 -4.8(5) . . . . ?
N2 C8 C9 C10 177.2(3) . . . . ?
N2 C11 C12 C13 178.6(3) . . . . ?
N2 C11 C12 C17 0.3(6) . . . . ?
N3 C25 C26 C27 -178.2(3) . . . . ?
N3 C25 C30 N4 -4.8(5) . . . . ?
N3 C25 C30 C29 179.5(3) . . . . ?
N4 C31 C32 C33 175.9(3) . . . . ?
N4 C31 C32 C37 -2.1(5) . . . . ?
C2 O1 C5 C6 177.5(3) . . . . ?
C2 O1 C5 C10 -3.4(5) . . . . ?
C4 O2 C6 C5 164.7(3) . . . . ?
C4 O2 C6 C7 -16.5(5) . . . . ?
C5 O1 C2 C1 177.3(3) . . . . ?
C5 C6 C7 C8 -0.9(5) . . . . ?
C6 O2 C4 C3 179.9(3) . . . . ?
C6 C5 C10 C9 1.1(5) . . . . ?
C6 C7 C8 N2 -175.1(3) . . . . ?
C6 C7 C8 C9 -0.8(5) . . . . ?
C7 C8 C9 N1 -179.5(3) . . . . ?
C7 C8 C9 C10 2.5(5) . . . . ?
C8 N2 C11 C12 175.9(3) . . . . ?
C8 C9 C10 C5 -2.7(5) . . . . ?
C9 N1 C44 C42 175.6(3) . . . . ?
C10 C5 C6 O2 179.6(3) . . . . ?
C10 C5 C6 C7 0.7(5) . . . . ?
C11 N2 C8 C7 -25.9(5) . . . . ?
C11 N2 C8 C9 159.6(4) . . . . ?
C11 C12 C13 C14 -179.2(4) . . . . ?
C11 C12 C17 O3 -0.4(5) . . . . ?
C11 C12 C17 C16 179.4(3) . . . . ?
C12 C13 C14 C15 0.1(6) . . . . ?
C13 C12 C17 O3 -178.8(3) . . . . ?
C13 C12 C17 C16 1.0(5) . . . . ?
C13 C14 C15 C16 0.6(6) . . . . ?
C14 C15 C16 O4 176.1(3) . . . . ?
C14 C15 C16 C17 -0.3(6) . . . . ?
C15 C16 C17 O3 179.4(3) . . . . ?
C15 C16 C17 C12 -0.5(6) . . . . ?
C16 O4 C18 C19 -13.8(5) . . . . ?
C16 O4 C18 C23 168.7(3) . . . . ?
C17 C12 C13 C14 -0.9(6) . . . . ?
C18 O4 C16 C15 116.4(4) . . . . ?
C18 O4 C16 C17 -67.2(4) . . . . ?
C18 C19 C20 C21 1.3(5) . . . . ?
C19 C18 C23 O5 179.9(3) . . . . ?
C19 C18 C23 C22 -2.6(5) . . . . ?
C19 C20 C21 C22 -1.6(5) . . . . ?
C20 C21 C22 C23 -0.2(5) . . . . ?
C20 C21 C22 C24 179.7(3) . . . . ?
C21 C22 C23 O5 179.7(3) . . . . ?
C21 C22 C23 C18 2.3(5) . . . . ?
C21 C22 C24 N3 176.6(3) . . . . ?
C23 C18 C19 C20 0.8(5) . . . . ?
C23 C22 C24 N3 -3.4(5) . . . . ?
C24 N3 C25 C26 -40.5(5) . . . . ?
C24 N3 C25 C30 143.5(3) . . . . ?
C24 C22 C23 O5 -0.2(5) . . . . ?
C24 C22 C23 C18 -177.7(3) . . . . ?
C25 N3 C24 C22 179.9(3) . . . . ?
C25 C26 C27 O10 -179.7(3) . . . . ?
C25 C26 C27 C28 -0.8(5) . . . . ?
C26 C25 C30 N4 179.0(3) . . . . ?
C26 C25 C30 C29 3.4(5) . . . . ?
C26 C27 C28 O9 -178.5(3) . . . . ?
C26 C27 C28 C29 2.6(5) . . . . ?
C27 O10 C47 C48 -178.5(4) . . . . ?
C27 C28 C29 C30 -1.4(5) . . . . ?
C28 O9 C45 C46 -79.5(4) . . . . ?
C28 C29 C30 N4 -177.0(3) . . . . ?
C28 C29 C30 C25 -1.6(5) . . . . ?
C30 N4 C31 C32 177.2(3) . . . . ?
C30 C25 C26 C27 -2.2(5) . . . . ?
C31 N4 C30 C25 150.0(3) . . . . ?
C31 N4 C30 C29 -34.6(5) . . . . ?
C31 C32 C33 C34 -179.3(3) . . . . ?
C31 C32 C37 O6 1.9(5) . . . . ?
C31 C32 C37 C36 -179.9(3) . . . . ?
C32 C33 C34 C35 0.1(5) . . . . ?
C33 C32 C37 O6 -176.1(3) . . . . ?
C33 C32 C37 C36 2.1(5) . . . . ?
C33 C34 C35 C36 0.4(5) . . . . ?
C34 C35 C36 O7 172.7(3) . . . . ?
C34 C35 C36 C37 0.5(5) . . . . ?
C35 C36 C37 O6 176.5(3) . . . . ?
C35 C36 C37 C32 -1.7(5) . . . . ?
C36 O7 C38 C39 -26.1(5) . . . . ?
C36 O7 C38 C43 157.9(3) . . . . ?
C37 C32 C33 C34 -1.3(5) . . . . ?
C38 O7 C36 C35 131.3(3) . . . . ?
C38 O7 C36 C37 -56.3(4) . . . . ?
C38 C39 C40 C41 1.0(6) . . . . ?
C39 C38 C43 O8 -179.3(3) . . . . ?
C39 C38 C43 C42 0.5(5) . . . . ?
C39 C40 C41 C42 0.5(6) . . . . ?
C40 C41 C42 C43 -1.5(5) . . . . ?
C40 C41 C42 C44 177.9(3) . . . . ?
C41 C42 C43 O8 -179.2(3) . . . . ?
C41 C42 C43 C38 1.0(5) . . . . ?
C41 C42 C44 N1 178.5(3) . . . . ?
C43 C38 C39 C40 -1.5(5) . . . . ?
C43 C42 C44 N1 -2.1(5) . . . . ?
C44 N1 C9 C8 143.4(4) . . . . ?
C44 N1 C9 C10 -38.6(5) . . . . ?
C44 C42 C43 O8 1.4(5) . . . . ?
C44 C42 C43 C38 -178.4(3) . . . . ?
C45 O9 C28 C27 -175.6(3) . . . . ?
C45 O9 C28 C29 3.3(5) . . . . ?
C47 O10 C27 C26 -3.6(5) . . . . ?
C47 O10 C27 C28 177.3(3) . . . . ?
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 0.000 -0.600 660.1 156.4 ?
2 0.000 0.500 0.500 106.0 0.0 ?
3 0.050 0.800 -0.015 19.4 0.0 ?
4 0.083 0.617 0.652 19.4 0.0 ?
5 0.167 0.333 0.833 106.0 0.0 ?
6 0.167 0.833 0.833 106.0 0.0 ?
7 0.133 0.417 0.682 19.4 0.0 ?
8 0.200 0.250 -0.015 19.4 0.0 ?
9 0.333 0.667 -0.164 660.1 152.8 ?
10 0.333 0.167 0.167 106.0 0.0 ?
11 0.250 0.050 0.015 19.4 0.0 ?
12 0.284 0.867 0.682 19.4 0.0 ?
13 0.383 0.466 0.652 19.4 0.0 ?
14 0.417 0.284 0.318 19.4 0.0 ?
15 0.500 0.500 0.500 106.0 0.0 ?
16 0.500 1.000 0.500 106.0 0.0 ?
17 0.466 0.083 0.348 19.4 0.0 ?
18 0.534 0.917 0.652 19.4 0.0 ?
19 0.667 0.333 -0.498 660.1 149.1 ?
20 0.667 0.833 0.833 106.0 0.0 ?
21 0.583 0.716 0.682 19.4 0.0 ?
22 0.617 0.534 0.348 19.4 0.0 ?
23 0.716 0.133 0.318 19.4 0.0 ?
24 0.750 0.950 -0.015 19.4 0.0 ?
25 0.833 0.167 0.167 106.0 0.0 ?
26 0.833 0.667 0.167 106.0 0.0 ?
27 0.800 0.750 0.015 19.4 0.0 ?
28 0.867 0.583 0.318 19.4 0.0 ?
29 0.917 0.383 0.348 19.4 0.0 ?
30 0.950 0.200 0.015 19.4 0.0 ?
