#------------------------------------------------------------------------------
#$Date: 2020-08-22 02:43:23 +0300 (Sat, 22 Aug 2020) $
#$Revision: 255561 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/03/87/4038710.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_4038710
loop_
_publ_author_name
'Du, Ke'
'Demay-Drouhard, Paul'
'Samanta, Kushal'
'Li, Shunshun'
'Thikekar, Tushar Ulhas'
'Wang, Haiying'
'Guo, Minjie'
'van Lagen, Barend'
'Zuilhof, Han'
'Sue, Andrew C.-H.'
_publ_section_title
;
 Stereochemical Inversion of Rim-Differentiated Pillar[5]arene Molecular
 Swings
;
_journal_name_full               'The Journal of Organic Chemistry'
_journal_paper_doi               10.1021/acs.joc.0c01464
_journal_year                    2020
_chemical_formula_moiety         'C80 H65 N5 O10'
_chemical_formula_sum            'C80 H65 N5 O10'
_chemical_formula_weight         1256.37
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2018-12-06
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 105.5648(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.48820(8)
_cell_length_b                   14.12202(7)
_cell_length_c                   28.65569(12)
_cell_measurement_reflns_used    75603
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      75603
_cell_measurement_theta_min      3.1700
_cell_volume                     7597.20(6)
_computing_cell_refinement       'CrysAlisPro 1.171.39.45g (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.45g (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.45g (Rigaku OD, 2018)'
_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      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0478
_diffrn_reflns_av_unetI/netI     0.0233
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            151371
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.121
_diffrn_reflns_theta_min         2.353
_exptl_absorpt_coefficient_mu    0.587
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.098
_exptl_crystal_description       block
_exptl_crystal_F_000             2640
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.269
_refine_diff_density_min         -0.282
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     868
_refine_ls_number_reflns         15406
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0512
_refine_ls_R_factor_gt           0.0464
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0773P)²+1.6199P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1318
_refine_ls_wR_factor_ref         0.1388
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13563
_reflns_number_total             15406
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            jo0c01464_si_001.cif
_cod_data_source_block           dk_adw_3
_cod_database_code               4038710
_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   0.944
_shelx_estimated_absorpt_t_min   0.844
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C23(H23A,H23B), C30(H30A,H30B), C40(H40A,H40B), C48(H48A,H48B),
 C56(H56A,H56B), C64(H64A,H64B), C72(H72A,H72B), C80(H80A,H80B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C10(H10), C13(H13), C18(H18), C19(H19),
 C21(H21), C22(H22), C25(H25), C28(H28), C35(H35), C36(H36), C38(H38), C39(H39),
  C43(H43), C46(H46), C51(H51), C52(H52), C54(H54), C55(H55), C59(H59),
 C62(H62), C67(H67), C68(H68), C70(H70), C71(H71), C75(H75), C78(H78)
2.c Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C31(H31A,H31B,H31C), C47(H47A,H47B,H47C), C63(H63A,H63B,
 H63C), C79(H79A,H79B,H79C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 -0.48686(6) 0.60193(8) 0.26918(4) 0.0558(3) Uani 1 1 d . . . . .
O2 O -0.32914(5) 0.35204(8) 0.38396(3) 0.0479(2) Uani 1 1 d . . . . .
O3 O -0.07028(5) 0.47522(7) 0.43912(3) 0.0436(2) Uani 1 1 d . . . . .
O4 O -0.08435(5) 0.80117(7) 0.36391(3) 0.0455(2) Uani 1 1 d . . . . .
O5 O -0.33803(5) 0.87926(7) 0.25911(4) 0.0467(2) Uani 1 1 d . . . . .
O6 O -0.38739(6) 0.28612(7) 0.19376(4) 0.0520(2) Uani 1 1 d . . . . .
O7 O -0.13143(5) 0.23533(8) 0.28896(4) 0.0484(2) Uani 1 1 d . . . . .
O8 O 0.00506(6) 0.53895(7) 0.26923(3) 0.0464(2) Uani 1 1 d . . . . .
O9 O -0.15035(5) 0.76512(8) 0.16465(3) 0.0457(2) Uani 1 1 d . . . . .
O10 O -0.39432(6) 0.61173(8) 0.11246(4) 0.0541(3) Uani 1 1 d . . . . .
N1 N -0.64577(19) 0.3919(2) 0.45917(12) 0.1397(11) Uani 1 1 d . . . . .
N2 N -0.54175(15) 0.1723(3) 0.54892(9) 0.1807(19) Uani 1 1 d . . . . .
N3 N -0.23062(9) 0.39856(13) 0.64432(6) 0.0713(4) Uani 1 1 d . . . . .
N4 N 0.03818(12) 0.93174(12) 0.62684(5) 0.0835(5) Uani 1 1 d . . . . .
N5 N -0.21020(10) 1.16663(13) 0.48402(6) 0.0751(4) Uani 1 1 d . . . . .
C1 C -0.61448(16) 0.42835(18) 0.43580(10) 0.0963(8) Uani 1 1 d . . . . .
C2 C -0.57500(11) 0.47647(14) 0.40676(7) 0.0665(5) Uani 1 1 d . . . . .
C3 C -0.50314(12) 0.4931(2) 0.42513(7) 0.0852(7) Uani 1 1 d . . . . .
H3 H -0.4794 0.4726 0.4561 0.102 Uiso 1 1 calc R . . . .
C4 C -0.46678(9) 0.54065(19) 0.39677(7) 0.0775(6) Uani 1 1 d . . . . .
H4 H -0.4185 0.5535 0.4092 0.093 Uiso 1 1 calc R . . . .
C5 C -0.50131(8) 0.56920(11) 0.35031(5) 0.0476(3) Uani 1 1 d . . . . .
C6 C -0.57274(9) 0.55074(12) 0.33278(6) 0.0555(4) Uani 1 1 d . . . . .
H6 H -0.5966 0.5692 0.3015 0.067 Uiso 1 1 calc R . . . .
C7 C -0.60956(9) 0.50513(13) 0.36100(7) 0.0619(4) Uani 1 1 d . . . . .
H7 H -0.6581 0.4938 0.3489 0.074 Uiso 1 1 calc R . . . .
C8 C -0.46141(10) 0.62132(12) 0.31998(7) 0.0591(4) Uani 1 1 d . . . . .
H8A H -0.4651 0.6888 0.3251 0.071 Uiso 1 1 calc R . . . .
H8B H -0.4114 0.6042 0.3309 0.071 Uiso 1 1 calc R . . . .
C9 C -0.46053(7) 0.52233(10) 0.25170(5) 0.0414(3) Uani 1 1 d . . . . .
C10 C -0.43624(7) 0.44242(10) 0.27971(5) 0.0399(3) Uani 1 1 d . . . . .
H10 H -0.4363 0.4418 0.3121 0.048 Uiso 1 1 calc R . . . .
C11 C -0.41191(6) 0.36369(9) 0.26000(5) 0.0364(3) Uani 1 1 d . . . . .
C12 C -0.41254(7) 0.36593(9) 0.21120(5) 0.0391(3) Uani 1 1 d . . . . .
C13 C -0.43775(7) 0.44521(10) 0.18316(5) 0.0401(3) Uani 1 1 d . . . . .
H13 H -0.4387 0.4452 0.1505 0.048 Uiso 1 1 calc R . . . .
C14 C -0.46157(6) 0.52465(9) 0.20295(5) 0.0386(3) Uani 1 1 d . . . . .
C15 C -0.36856(13) 0.29340(14) 0.15010(7) 0.0742(6) Uani 1 1 d . . . . .
H15A H -0.4108 0.3008 0.1238 0.111 Uiso 1 1 calc GR . . . .
H15B H -0.3438 0.2371 0.1452 0.111 Uiso 1 1 calc GR . . . .
H15C H -0.3382 0.3474 0.1513 0.111 Uiso 1 1 calc GR . . . .
C16 C -0.50442(14) 0.2063(3) 0.52923(8) 0.1206(13) Uani 1 1 d . . . . .
C17 C -0.45578(10) 0.2476(2) 0.50472(7) 0.0825(7) Uani 1 1 d . . . . .
C18 C -0.46003(12) 0.2229(2) 0.45754(7) 0.0902(8) Uani 1 1 d . . . . .
H18 H -0.4946 0.1804 0.4412 0.108 Uiso 1 1 calc R . . . .
C19 C -0.41280(10) 0.26155(17) 0.43446(6) 0.0699(5) Uani 1 1 d . . . . .
H19 H -0.4154 0.2442 0.4027 0.084 Uiso 1 1 calc R . . . .
C20 C -0.36200(7) 0.32540(12) 0.45794(5) 0.0482(3) Uani 1 1 d . . . . .
C21 C -0.35878(9) 0.35143(13) 0.50528(6) 0.0555(4) Uani 1 1 d . . . . .
H21 H -0.3249 0.3952 0.5212 0.067 Uiso 1 1 calc R . . . .
C22 C -0.40539(10) 0.31278(16) 0.52877(6) 0.0668(5) Uani 1 1 d . . . . .
H22 H -0.4030 0.3303 0.5605 0.080 Uiso 1 1 calc R . . . .
C23 C -0.30688(8) 0.36505(12) 0.43518(5) 0.0486(3) Uani 1 1 d . . . . .
H23A H -0.3002 0.4320 0.4426 0.058 Uiso 1 1 calc R . . . .
H23B H -0.2617 0.3333 0.4484 0.058 Uiso 1 1 calc R . . . .
C24 C -0.27852(6) 0.32600(9) 0.36053(5) 0.0361(3) Uani 1 1 d . . . . .
C25 C -0.20573(6) 0.33719(9) 0.38076(4) 0.0362(3) Uani 1 1 d . . . . .
H25 H -0.1895 0.3657 0.4110 0.043 Uiso 1 1 calc R . . . .
C26 C -0.15666(6) 0.30656(9) 0.35665(4) 0.0343(2) Uani 1 1 d . . . . .
C27 C -0.18211(7) 0.26560(9) 0.31105(4) 0.0364(3) Uani 1 1 d . . . . .
C28 C -0.25490(7) 0.25687(9) 0.29031(4) 0.0369(3) Uani 1 1 d . . . . .
H28 H -0.2712 0.2305 0.2596 0.044 Uiso 1 1 calc R . . . .
C29 C -0.30399(6) 0.28681(9) 0.31464(4) 0.0347(2) Uani 1 1 d . . . . .
C30 C -0.38330(6) 0.27828(9) 0.29122(5) 0.0381(3) Uani 1 1 d . . . . .
H30A H -0.4081 0.2721 0.3162 0.046 Uiso 1 1 calc R . . . .
H30B H -0.3925 0.2216 0.2714 0.046 Uiso 1 1 calc R . . . .
C31 C -0.15351(11) 0.1727(2) 0.25041(8) 0.0880(7) Uani 1 1 d . . . . .
H31A H -0.1838 0.2053 0.2232 0.132 Uiso 1 1 calc GR . . . .
H31B H -0.1793 0.1214 0.2597 0.132 Uiso 1 1 calc GR . . . .
H31C H -0.1126 0.1483 0.2417 0.132 Uiso 1 1 calc GR . . . .
C32 C -0.07751(6) 0.32024(9) 0.37883(5) 0.0360(3) Uani 1 1 d . . . . .
H32A H -0.0659(8) 0.3122(11) 0.4153(6) 0.043 Uiso 1 1 d R . . . .
H32B H -0.0511(8) 0.2698(11) 0.3675(5) 0.037(4) Uiso 1 1 d . . . . .
C33 C -0.20137(9) 0.42427(12) 0.61708(5) 0.0536(4) Uani 1 1 d . . . . .
C34 C -0.16694(7) 0.45615(11) 0.58127(5) 0.0453(3) Uani 1 1 d . . . . .
C35 C -0.15517(7) 0.39156(11) 0.54776(5) 0.0445(3) Uani 1 1 d . . . . .
H35 H -0.1674 0.3282 0.5494 0.053 Uiso 1 1 calc R . . . .
C36 C -0.12500(7) 0.42249(11) 0.51179(4) 0.0422(3) Uani 1 1 d . . . . .
H36 H -0.1168 0.3793 0.4894 0.051 Uiso 1 1 calc R . . . .
C37 C -0.10699(7) 0.51634(10) 0.50881(4) 0.0408(3) Uani 1 1 d . . . . .
C38 C -0.11695(9) 0.57945(12) 0.54363(6) 0.0532(4) Uani 1 1 d . . . . .
H38 H -0.1034 0.6424 0.5425 0.064 Uiso 1 1 calc R . . . .
C39 C -0.14670(9) 0.54988(12) 0.57990(6) 0.0540(4) Uani 1 1 d . . . . .
H39 H -0.1531 0.5925 0.6031 0.065 Uiso 1 1 calc R . . . .
C40 C -0.07734(7) 0.55306(10) 0.46882(5) 0.0416(3) Uani 1 1 d . . . . .
H40A H -0.1092 0.6001 0.4498 0.050 Uiso 1 1 calc R . . . .
H40B H -0.0313 0.5824 0.4824 0.050 Uiso 1 1 calc R . . . .
C41 C -0.05090(6) 0.49372(10) 0.39687(4) 0.0354(2) Uani 1 1 d . . . . .
C42 C -0.05276(6) 0.41650(9) 0.36659(4) 0.0330(2) Uani 1 1 d . . . . .
C43 C -0.03330(6) 0.43029(9) 0.32359(4) 0.0346(2) Uani 1 1 d . . . . .
H43 H -0.0338 0.3794 0.3029 0.041 Uiso 1 1 calc R . . . .
C44 C -0.01319(6) 0.51938(9) 0.31139(4) 0.0349(2) Uani 1 1 d . . . . .
C45 C -0.01102(6) 0.59621(9) 0.34215(4) 0.0338(2) Uani 1 1 d . . . . .
C46 C -0.02998(6) 0.58231(9) 0.38509(4) 0.0352(2) Uani 1 1 d . . . . .
H46 H -0.0286 0.6329 0.4061 0.042 Uiso 1 1 calc R . . . .
C47 C 0.00169(10) 0.46509(11) 0.23568(5) 0.0530(4) Uani 1 1 d . . . . .
H47A H 0.0129 0.4894 0.2073 0.080 Uiso 1 1 calc GR . . . .
H47B H -0.0455 0.4388 0.2268 0.080 Uiso 1 1 calc GR . . . .
H47C H 0.0353 0.4167 0.2500 0.080 Uiso 1 1 calc GR . . . .
C48 C 0.00810(6) 0.69384(9) 0.32787(5) 0.0373(3) Uani 1 1 d . . . . .
H48A H 0.0260 0.7320 0.3567 0.045 Uiso 1 1 calc R . . . .
H48B H 0.0455 0.6887 0.3115 0.045 Uiso 1 1 calc R . . . .
C49 C 0.01094(12) 0.91677(12) 0.58700(6) 0.0644(5) Uani 1 1 d . . . . .
C50 C -0.02349(10) 0.89877(11) 0.53642(5) 0.0548(4) Uani 1 1 d . . . . .
C51 C 0.01467(9) 0.85893(12) 0.50707(5) 0.0545(4) Uani 1 1 d . . . . .
H51 H 0.0619 0.8413 0.5201 0.065 Uiso 1 1 calc R . . . .
C52 C -0.01784(8) 0.84529(12) 0.45813(5) 0.0505(3) Uani 1 1 d . . . . .
H52 H 0.0078 0.8181 0.4385 0.061 Uiso 1 1 calc R . . . .
C53 C -0.08762(8) 0.87168(10) 0.43846(5) 0.0457(3) Uani 1 1 d . . . . .
C54 C -0.12487(10) 0.91064(13) 0.46886(6) 0.0609(4) Uani 1 1 d . . . . .
H54 H -0.1723 0.9279 0.4561 0.073 Uiso 1 1 calc R . . . .
C55 C -0.09343(11) 0.92439(14) 0.51741(6) 0.0658(5) Uani 1 1 d . . . . .
H55 H -0.1192 0.9507 0.5372 0.079 Uiso 1 1 calc R . . . .
C56 C -0.12394(8) 0.86393(11) 0.38510(5) 0.0468(3) Uani 1 1 d . . . . .
H56A H -0.1721 0.8403 0.3803 0.056 Uiso 1 1 calc R . . . .
H56B H -0.1265 0.9258 0.3700 0.056 Uiso 1 1 calc R . . . .
C57 C -0.10248(7) 0.79486(9) 0.31399(4) 0.0374(3) Uani 1 1 d . . . . .
C58 C -0.05621(6) 0.74161(9) 0.29479(5) 0.0354(2) Uani 1 1 d . . . . .
C59 C -0.07176(7) 0.73171(9) 0.24478(5) 0.0370(3) Uani 1 1 d . . . . .
H59 H -0.0413 0.6968 0.2314 0.044 Uiso 1 1 calc R . . . .
C60 C -0.13208(7) 0.77308(9) 0.21453(4) 0.0374(3) Uani 1 1 d . . . . .
C61 C -0.17800(7) 0.82706(9) 0.23374(5) 0.0373(3) Uani 1 1 d . . . . .
C62 C -0.16220(7) 0.83694(9) 0.28385(5) 0.0390(3) Uani 1 1 d . . . . .
H62 H -0.1923 0.8724 0.2973 0.047 Uiso 1 1 calc R . . . .
C63 C -0.10320(9) 0.71387(13) 0.14388(6) 0.0545(4) Uani 1 1 d . . . . .
H63A H -0.1217 0.7131 0.1093 0.082 Uiso 1 1 calc GR . . . .
H63B H -0.0988 0.6501 0.1559 0.082 Uiso 1 1 calc GR . . . .
H63C H -0.0573 0.7437 0.1524 0.082 Uiso 1 1 calc GR . . . .
C64 C -0.24405(7) 0.87256(10) 0.20149(5) 0.0399(3) Uani 1 1 d . . . . .
H64A H -0.2354 0.8885 0.1706 0.048 Uiso 1 1 calc R . . . .
H64B H -0.2539 0.9309 0.2164 0.048 Uiso 1 1 calc R . . . .
C65 C -0.24174(9) 1.12174(12) 0.45217(6) 0.0574(4) Uani 1 1 d . . . . .
C66 C -0.27902(8) 1.06459(10) 0.41156(5) 0.0477(3) Uani 1 1 d . . . . .
C67 C -0.25976(8) 1.07051(10) 0.36848(5) 0.0483(3) Uani 1 1 d . . . . .
H67 H -0.2253 1.1137 0.3653 0.058 Uiso 1 1 calc R . . . .
C68 C -0.29204(8) 1.01190(10) 0.33018(5) 0.0441(3) Uani 1 1 d . . . . .
H68 H -0.2795 1.0167 0.3012 0.053 Uiso 1 1 calc R . . . .
C69 C -0.34304(7) 0.94592(10) 0.33440(5) 0.0398(3) Uani 1 1 d . . . . .
C70 C -0.36292(8) 0.94203(12) 0.37748(5) 0.0507(3) Uani 1 1 d . . . . .
H70 H -0.3977 0.8992 0.3805 0.061 Uiso 1 1 calc R . . . .
C71 C -0.33166(8) 1.00094(13) 0.41583(6) 0.0547(4) Uani 1 1 d . . . . .
H71 H -0.3457 0.9981 0.4444 0.066 Uiso 1 1 calc R . . . .
C72 C -0.37678(7) 0.87783(10) 0.29448(5) 0.0413(3) Uani 1 1 d . . . . .
H72A H -0.3764 0.8144 0.3076 0.050 Uiso 1 1 calc R . . . .
H72B H -0.4259 0.8959 0.2798 0.050 Uiso 1 1 calc R . . . .
C73 C -0.35433(7) 0.81185(9) 0.22282(5) 0.0381(3) Uani 1 1 d . . . . .
C74 C -0.30844(7) 0.80824(9) 0.19284(5) 0.0383(3) Uani 1 1 d . . . . .
C75 C -0.32260(7) 0.74273(10) 0.15540(5) 0.0425(3) Uani 1 1 d . . . . .
H75 H -0.2934 0.7407 0.1345 0.051 Uiso 1 1 calc R . . . .
C76 C -0.37939(7) 0.68016(10) 0.14834(5) 0.0420(3) Uani 1 1 d . . . . .
C77 C -0.42514(7) 0.68314(9) 0.17839(5) 0.0388(3) Uani 1 1 d . . . . .
C78 C -0.41234(7) 0.75084(9) 0.21513(5) 0.0393(3) Uani 1 1 d . . . . .
H78 H -0.4431 0.7553 0.2348 0.047 Uiso 1 1 calc R . . . .
C79 C -0.35573(11) 0.6175(2) 0.07630(8) 0.0857(7) Uani 1 1 d . . . . .
H79A H -0.3765 0.5749 0.0502 0.129 Uiso 1 1 calc GR . . . .
H79B H -0.3069 0.6003 0.0904 0.129 Uiso 1 1 calc GR . . . .
H79C H -0.3580 0.6811 0.0641 0.129 Uiso 1 1 calc GR . . . .
C80 C -0.48541(7) 0.61235(10) 0.17253(5) 0.0419(3) Uani 1 1 d . . . . .
H80A H -0.5246 0.6418 0.1821 0.050 Uiso 1 1 calc R . . . .
H80B H -0.5025 0.5944 0.1387 0.050 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
C9 O1 C8 117.52(12) . . ?
C24 O2 C23 118.30(10) . . ?
C41 O3 C40 118.08(10) . . ?
C57 O4 C56 117.88(10) . . ?
C73 O5 C72 117.98(10) . . ?
C12 O6 C15 117.99(12) . . ?
C27 O7 C31 117.12(12) . . ?
C44 O8 C47 118.36(11) . . ?
C60 O9 C63 117.33(11) . . ?
C76 O10 C79 116.74(13) . . ?
N1 C1 C2 178.7(3) . . ?
C3 C2 C1 120.2(2) . . ?
C7 C2 C1 119.4(2) . . ?
C7 C2 C3 120.38(17) . . ?
C2 C3 C4 119.03(19) . . ?
C5 C4 C3 120.87(17) . . ?
C4 C5 C8 120.39(15) . . ?
C6 C5 C4 118.78(15) . . ?
C6 C5 C8 120.82(15) . . ?
C5 C6 C7 120.76(16) . . ?
C2 C7 C6 120.17(16) . . ?
O1 C8 C5 113.68(13) . . ?
O1 C9 C10 123.46(12) . . ?
O1 C9 C14 115.91(12) . . ?
C14 C9 C10 120.59(12) . . ?
C11 C10 C9 121.03(12) . . ?
C10 C11 C12 118.55(12) . . ?
C10 C11 C30 120.61(12) . . ?
C12 C11 C30 120.82(11) . . ?
O6 C12 C11 115.94(12) . . ?
O6 C12 C13 123.74(12) . . ?
C13 C12 C11 120.32(12) . . ?
C12 C13 C14 121.25(12) . . ?
C9 C14 C13 118.25(12) . . ?
C9 C14 C80 121.12(12) . . ?
C13 C14 C80 120.60(12) . . ?
N2 C16 C17 178.5(5) . . ?
C18 C17 C16 120.0(2) . . ?
C18 C17 C22 120.26(17) . . ?
C22 C17 C16 119.7(2) . . ?
C17 C18 C19 119.86(19) . . ?
C20 C19 C18 120.65(16) . . ?
C19 C20 C21 119.28(14) . . ?
C19 C20 C23 122.40(13) . . ?
C21 C20 C23 118.25(14) . . ?
C22 C21 C20 120.53(16) . . ?
C21 C22 C17 119.41(16) . . ?
O2 C23 C20 110.02(11) . . ?
O2 C24 C25 123.23(11) . . ?
O2 C24 C29 116.41(11) . . ?
C29 C24 C25 120.36(11) . . ?
C24 C25 C26 121.22(11) . . ?
C25 C26 C27 118.43(11) . . ?
C25 C26 C32 120.70(11) . . ?
C27 C26 C32 120.85(11) . . ?
O7 C27 C26 116.20(11) . . ?
O7 C27 C28 123.51(11) . . ?
C28 C27 C26 120.28(11) . . ?
C27 C28 C29 121.26(11) . . ?
C24 C29 C28 118.41(11) . . ?
C24 C29 C30 120.90(11) . . ?
C28 C29 C30 120.68(11) . . ?
C29 C30 C11 111.59(10) . . ?
C42 C32 C26 111.66(10) . . ?
N3 C33 C34 177.83(19) . . ?
C35 C34 C33 118.86(15) . . ?
C39 C34 C33 120.63(13) . . ?
C39 C34 C35 120.50(13) . . ?
C36 C35 C34 119.28(14) . . ?
C37 C36 C35 120.94(13) . . ?
C36 C37 C38 119.00(12) . . ?
C36 C37 C40 122.25(12) . . ?
C38 C37 C40 118.75(13) . . ?
C39 C38 C37 120.87(15) . . ?
C38 C39 C34 119.32(14) . . ?
O3 C40 C37 107.94(11) . . ?
O3 C41 C42 115.48(11) . . ?
C46 C41 O3 123.35(11) . . ?
C46 C41 C42 121.16(11) . . ?
C41 C42 C32 121.14(10) . . ?
C41 C42 C43 118.30(11) . . ?
C43 C42 C32 120.53(11) . . ?
C44 C43 C42 120.65(11) . . ?
O8 C44 C43 124.02(11) . . ?
O8 C44 C45 115.37(11) . . ?
C43 C44 C45 120.60(11) . . ?
C44 C45 C48 120.47(10) . . ?
C46 C45 C44 118.72(11) . . ?
C46 C45 C48 120.75(11) . . ?
C41 C46 C45 120.56(12) . . ?
C58 C48 C45 110.69(10) . . ?
N4 C49 C50 179.4(2) . . ?
C51 C50 C49 120.01(17) . . ?
C55 C50 C49 119.66(16) . . ?
C55 C50 C51 120.29(15) . . ?
C50 C51 C52 119.78(15) . . ?
C53 C52 C51 120.57(14) . . ?
C52 C53 C54 118.43(14) . . ?
C52 C53 C56 122.63(12) . . ?
C54 C53 C56 118.89(13) . . ?
C55 C54 C53 121.64(16) . . ?
C50 C55 C54 119.29(15) . . ?
O4 C56 C53 108.63(11) . . ?
O4 C57 C58 115.48(11) . . ?
O4 C57 C62 123.87(11) . . ?
C62 C57 C58 120.65(12) . . ?
C57 C58 C48 120.53(11) . . ?
C59 C58 C48 121.07(11) . . ?
C59 C58 C57 118.38(12) . . ?
C60 C59 C58 121.00(12) . . ?
O9 C60 C59 123.47(12) . . ?
O9 C60 C61 115.96(11) . . ?
C59 C60 C61 120.57(11) . . ?
C60 C61 C64 121.45(11) . . ?
C62 C61 C60 118.26(12) . . ?
C62 C61 C64 120.28(11) . . ?
C57 C62 C61 121.13(12) . . ?
C61 C64 C74 112.16(10) . . ?
N5 C65 C66 177.86(19) . . ?
C67 C66 C65 119.13(15) . . ?
C67 C66 C71 119.92(14) . . ?
C71 C66 C65 120.89(14) . . ?
C68 C67 C66 119.75(14) . . ?
C67 C68 C69 120.99(13) . . ?
C68 C69 C72 122.60(12) . . ?
C70 C69 C68 118.65(13) . . ?
C70 C69 C72 118.75(12) . . ?
C71 C70 C69 120.90(14) . . ?
C70 C71 C66 119.73(14) . . ?
O5 C72 C69 109.07(11) . . ?
O5 C73 C74 115.58(11) . . ?
O5 C73 C78 123.95(11) . . ?
C78 C73 C74 120.47(12) . . ?
C73 C74 C64 121.08(12) . . ?
C75 C74 C64 120.71(11) . . ?
C75 C74 C73 118.19(12) . . ?
C74 C75 C76 121.51(12) . . ?
O10 C76 C75 123.59(12) . . ?
O10 C76 C77 115.94(12) . . ?
C75 C76 C77 120.46(12) . . ?
C76 C77 C80 121.01(12) . . ?
C78 C77 C76 118.16(12) . . ?
C78 C77 C80 120.79(12) . . ?
C73 C78 C77 121.16(12) . . ?
C14 C80 C77 111.49(10) . . ?
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 C8 1.433(2) . ?
O1 C9 1.3841(16) . ?
O2 C23 1.4263(17) . ?
O2 C24 1.3837(14) . ?
O3 C40 1.4196(16) . ?
O3 C41 1.3864(14) . ?
O4 C56 1.4145(16) . ?
O4 C57 1.3814(15) . ?
O5 C72 1.4172(15) . ?
O5 C73 1.3826(16) . ?
O6 C12 1.3754(16) . ?
O6 C15 1.399(2) . ?
O7 C27 1.3765(14) . ?
O7 C31 1.390(2) . ?
O8 C44 1.3757(14) . ?
O8 C47 1.4083(17) . ?
O9 C60 1.3819(15) . ?
O9 C63 1.4197(17) . ?
O10 C76 1.3837(17) . ?
O10 C79 1.437(2) . ?
N1 C1 1.142(3) . ?
N2 C16 1.140(3) . ?
N3 C33 1.142(2) . ?
N4 C49 1.142(2) . ?
N5 C65 1.145(2) . ?
C1 C2 1.446(3) . ?
C2 C3 1.377(3) . ?
C2 C7 1.365(3) . ?
C3 C4 1.387(3) . ?
C4 C5 1.381(3) . ?
C5 C6 1.372(2) . ?
C5 C8 1.505(2) . ?
C6 C7 1.377(2) . ?
C9 C10 1.392(2) . ?
C9 C14 1.3919(19) . ?
C10 C11 1.3871(18) . ?
C11 C12 1.3954(18) . ?
C11 C30 1.5160(18) . ?
C12 C13 1.3888(19) . ?
C13 C14 1.3919(19) . ?
C14 C80 1.5142(18) . ?
C16 C17 1.445(3) . ?
C17 C18 1.377(3) . ?
C17 C22 1.387(3) . ?
C18 C19 1.381(2) . ?
C19 C20 1.374(2) . ?
C20 C21 1.391(2) . ?
C20 C23 1.5062(19) . ?
C21 C22 1.380(2) . ?
C24 C25 1.3900(17) . ?
C24 C29 1.3898(18) . ?
C25 C26 1.3906(16) . ?
C26 C27 1.3928(18) . ?
C26 C32 1.5147(17) . ?
C27 C28 1.3886(18) . ?
C28 C29 1.3923(17) . ?
C29 C30 1.5156(17) . ?
C32 C42 1.5147(17) . ?
C33 C34 1.441(2) . ?
C34 C35 1.387(2) . ?
C34 C39 1.385(2) . ?
C35 C36 1.3871(18) . ?
C36 C37 1.379(2) . ?
C37 C38 1.3898(19) . ?
C37 C40 1.5069(18) . ?
C38 C39 1.384(2) . ?
C41 C42 1.3878(18) . ?
C41 C46 1.3852(18) . ?
C42 C43 1.3969(16) . ?
C43 C44 1.3900(18) . ?
C44 C45 1.3914(18) . ?
C45 C46 1.3905(17) . ?
C45 C48 1.5130(17) . ?
C48 C58 1.5121(17) . ?
C49 C50 1.447(2) . ?
C50 C51 1.383(2) . ?
C50 C55 1.374(3) . ?
C51 C52 1.389(2) . ?
C52 C53 1.376(2) . ?
C53 C54 1.388(2) . ?
C53 C56 1.507(2) . ?
C54 C55 1.375(2) . ?
C57 C58 1.3955(18) . ?
C57 C62 1.3834(18) . ?
C58 C59 1.3901(18) . ?
C59 C60 1.3884(19) . ?
C60 C61 1.3962(18) . ?
C61 C62 1.3924(18) . ?
C61 C64 1.5117(18) . ?
C64 C74 1.5147(18) . ?
C65 C66 1.442(2) . ?
C66 C67 1.386(2) . ?
C66 C71 1.394(2) . ?
C67 C68 1.384(2) . ?
C68 C69 1.391(2) . ?
C69 C70 1.3905(19) . ?
C69 C72 1.5041(19) . ?
C70 C71 1.383(2) . ?
C73 C74 1.3975(17) . ?
C73 C78 1.3912(19) . ?
C74 C75 1.387(2) . ?
C75 C76 1.388(2) . ?
C76 C77 1.3966(19) . ?
C77 C78 1.3941(19) . ?
C77 C80 1.5169(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 -0.500 -0.741 -0.747 1591.0 372.0 ?
