#------------------------------------------------------------------------------
#$Date: 2023-12-07 13:48:39 +0200 (Thu, 07 Dec 2023) $
#$Revision: 288131 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/29/2022915.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2022915
loop_
_publ_author_name
'Vinodh, Mickey'
'Alipour, Fatemeh H.'
'Al-Azemi, Talal F'
_publ_section_title
;
 Crystal structure and supra-molecular features of a
 bis-urea-functionalized pillar[5]arene.
;
_journal_coeditor_code           JQ2032
_journal_issue                   'Pt 11'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              1044
_journal_page_last               1048
_journal_paper_doi               10.1107/S2056989023009003
_journal_volume                  79
_journal_year                    2023
_chemical_formula_iupac          'C63 H70 N4 O12, C3 H7 N1 O1'
_chemical_formula_moiety         'C63 H70 N4 O12, C3 H7 N1 O1'
_chemical_formula_sum            'C66 H77 N5 O13'
_chemical_formula_weight         1148.32
_chemical_name_systematic
;
Bis-urea derivative based on A1/A2-functionalized
pillar[5]arene dimethylformamide monosolvate
;
_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   geom
_audit_creation_method           SHELXL-2019/3
_cell_angle_alpha                90
_cell_angle_beta                 98.791(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.7726(9)
_cell_length_b                   16.2952(11)
_cell_length_c                   26.1406(15)
_cell_measurement_reflns_used    22911
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      3.0
_cell_volume                     6218.7(7)
_computing_cell_refinement       'CrystalClear 2.1 b46'
_computing_data_collection
;
CrystalClear 2.1 b46 (Rigaku, 2016)
;
_computing_data_reduction        'CrystalClear 2.1 b46'
_computing_molecular_graphics
;
Mercury (Macrae et al.,  2020)
;
_computing_structure_refinement
;
SHELXL2019/2 (Sheldrick, 2015)
;
_computing_structure_solution
;
CrystalStructure 4.2 (Rigaku, 2017)
;
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0714
_diffrn_reflns_av_unetI/netI     0.0570
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            48935
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         3.026
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_T_max  0.984
_exptl_absorpt_correction_T_min  0.652
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(ABSCOR; Higashi, 1995)
;
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.227
_exptl_crystal_description       Block
_exptl_crystal_F_000             2448
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.188
_refine_diff_density_min         -0.197
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.931
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     961
_refine_ls_number_reflns         10890
_refine_ls_number_restraints     886
_refine_ls_restrained_S_all      0.931
_refine_ls_R_factor_all          0.1302
_refine_ls_R_factor_gt           0.0525
_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)+(0.0817P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1267
_refine_ls_wR_factor_ref         0.1569
_reflns_number_gt                5143
_reflns_number_total             10890
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            jq2032sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2022915.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2022915
_cod_database_fobs_code          2022915
_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_min   0.983
_shelx_estimated_absorpt_t_max   0.991
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_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O O1 0.62562(11) 0.41032(11) 0.50482(6) 0.0734(5) Uani d 1 . .
O O3 0.64175(12) 0.68117(12) 0.63257(7) 0.0786(5) Uani d 1 . .
O O5 0.92184(14) 0.26904(13) 0.48061(7) 0.0948(6) Uani d 1 . .
O O6 0.89860(13) 0.57968(13) 0.56136(7) 0.0863(6) Uani d 1 . .
O O7 0.91160(15) 0.13445(14) 0.67409(8) 0.1000(7) Uani d 1 . .
O O8 1.15962(15) 0.37805(17) 0.65071(9) 0.1176(8) Uani d 1 . .
O O9 0.68083(17) 0.21549(17) 0.79044(10) 0.1156(8) Uani d 1 . .
O O10 1.02487(16) 0.35280(19) 0.80979(8) 0.1112(7) Uani d 1 . .
O O11 0.44862(17) 0.41066(17) 0.68237(9) 0.1215(8) Uani d 1 . .
O O12 0.76036(16) 0.52578(16) 0.80306(9) 0.1159(8) Uani d 1 . .
O O13 0.74097(16) 0.25255(15) 0.56713(8) 0.1081(8) Uani d 1 . .
N N5 0.75554(15) 0.33315(16) 0.63726(9) 0.0810(7) Uani d 1 . .
C C1 0.57978(16) 0.55146(17) 0.60873(9) 0.0639(7) Uani d 1 . .
C C2 0.57428(16) 0.48341(16) 0.57642(10) 0.0661(7) Uani d 1 . .
H H2A 0.532823 0.441913 0.580616 0.079 Uiso calc 1 . .
C C3 0.62917(17) 0.47575(16) 0.53798(9) 0.0612(6) Uani d 1 . .
C C4 0.69112(16) 0.53707(16) 0.53078(9) 0.0603(6) Uani d 1 . .
C C5 0.69554(17) 0.60533(16) 0.56272(9) 0.0660(7) Uani d 1 . .
H H5 0.736165 0.647381 0.558242 0.079 Uiso calc 1 . .
C C6 0.64089(17) 0.61253(16) 0.60121(9) 0.0634(7) Uani d 1 . .
C C7 0.75205(17) 0.53017(17) 0.48923(9) 0.0693(7) Uani d 1 . .
H H7A 0.716470 0.508280 0.457944 0.083 Uiso calc 1 . .
H H7B 0.772919 0.584520 0.481368 0.083 Uiso calc 1 . .
C C8 0.83418(17) 0.47580(17) 0.50520(9) 0.0616(7) Uani d 1 . .
C C9 0.84070(18) 0.39889(17) 0.48388(9) 0.0665(7) Uani d 1 . .
H H9 0.794481 0.381279 0.458008 0.080 Uiso calc 1 . .
C C10 0.91391(19) 0.34721(18) 0.49985(9) 0.0660(7) Uani d 1 . .
C C11 0.98303(17) 0.37151(18) 0.53847(9) 0.0655(7) Uani d 1 . .
C C12 0.97783(18) 0.44915(19) 0.55917(9) 0.0680(7) Uani d 1 . .
H H12 1.024485 0.466879 0.584758 0.082 Uiso calc 1 . .
C C13 0.90563(19) 0.50083(18) 0.54299(9) 0.0656(7) Uani d 1 . .
C C14 1.06115(18) 0.31531(19) 0.55950(9) 0.0799(8) Uani d 1 . .
H H14A 1.118560 0.344909 0.561543 0.096 Uiso calc 1 . .
H H14B 1.063027 0.269416 0.536053 0.096 Uiso calc 1 . .
C C15 1.05064(17) 0.28325(18) 0.61285(10) 0.0693(7) Uani d 1 . .
C C16 0.98837(18) 0.22190(18) 0.61825(10) 0.0727(7) Uani d 1 . .
H H16 0.956062 0.197826 0.588719 0.087 Uiso calc 1 . .
C C17 0.97263(18) 0.19516(18) 0.66647(11) 0.0728(7) Uani d 1 . .
C C18 1.02084(19) 0.22880(19) 0.71111(10) 0.0732(8) Uani d 1 . .
C C19 1.08329(19) 0.2895(2) 0.70569(11) 0.0814(8) Uani d 1 . .
H H19 1.116930 0.312451 0.735214 0.098 Uiso calc 1 . .
C C20 1.09758(18) 0.31759(19) 0.65755(11) 0.0776(8) Uani d 1 . .
C C21 1.0057(2) 0.1993(2) 0.76424(10) 0.0915(9) Uani d 1 . .
H H21A 0.993785 0.140727 0.762725 0.110 Uiso calc 1 . .
H H21B 1.061201 0.208284 0.788635 0.110 Uiso calc 1 . .
C C22 0.9268(2) 0.2423(2) 0.78379(10) 0.0813(9) Uani d 1 . .
C C23 0.8408(2) 0.2063(2) 0.77991(11) 0.0893(9) Uani d 1 . .
H H23 0.832105 0.153360 0.766719 0.107 Uiso calc 1 . .
C C24 0.7680(3) 0.2478(2) 0.79535(11) 0.0866(9) Uani d 1 . .
C C25 0.7789(2) 0.3260(2) 0.81507(10) 0.0811(8) Uani d 1 . .
C C26 0.8647(2) 0.3610(2) 0.82018(10) 0.0871(9) Uani d 1 . .
H H26 0.873685 0.413270 0.834303 0.105 Uiso calc 1 . .
C C27 0.9374(2) 0.3198(2) 0.80469(10) 0.0851(9) Uani d 1 . .
C C28 0.6985(2) 0.3736(2) 0.83055(10) 0.0942(10) Uani d 1 . .
H H28A 0.656090 0.335489 0.842674 0.113 Uiso calc 1 . .
H H28B 0.720914 0.410320 0.858906 0.113 Uiso calc 1 . .
C C29 0.6482(2) 0.4234(2) 0.78584(10) 0.0780(8) Uani d 1 . .
C C30 0.5692(2) 0.3955(2) 0.75650(12) 0.0846(9) Uani d 1 . .
H H30 0.543575 0.346554 0.765620 0.102 Uiso calc 1 . .
C C31 0.5268(2) 0.4382(2) 0.71374(12) 0.0811(8) Uani d 1 . .
C C32 0.56182(19) 0.51127(19) 0.69913(10) 0.0731(8) Uani d 1 . .
C C33 0.6401(2) 0.5410(2) 0.72939(12) 0.0821(8) Uani d 1 . .
H H33 0.664376 0.590944 0.720923 0.099 Uiso calc 1 . .
C C34 0.6826(2) 0.4982(2) 0.77175(12) 0.0835(9) Uani d 1 . .
C C35 0.51981(18) 0.55673(19) 0.65097(10) 0.0807(8) Uani d 1 . .
H H35A 0.511337 0.613877 0.659482 0.097 Uiso calc 1 . .
H H35B 0.460079 0.533619 0.638298 0.097 Uiso calc 1 . .
C C36 0.54778(18) 0.35731(17) 0.50083(11) 0.0768(8) Uani d 1 . .
H H36A 0.546859 0.329834 0.533660 0.092 Uiso calc 0.549(9) A 1
H H36B 0.492174 0.389519 0.492993 0.092 Uiso calc 0.549(9) A 1
H H36C 0.491123 0.388230 0.493938 0.092 Uiso calc 0.451(9) A 2
H H36D 0.548120 0.325478 0.532211 0.092 Uiso calc 0.451(9) A 2
C C38A 0.6146(11) 0.1591(14) 0.4628(5) 0.0720(19) Uani d 0.549(9) A 1
O O2A 0.5517(11) 0.1335(13) 0.4324(6) 0.097(3) Uani d 0.549(9) A 1
C C37A 0.5507(13) 0.2980(14) 0.4614(6) 0.076(2) Uani d 0.549(9) A 1
H H37A 0.553962 0.327252 0.429441 0.091 Uiso calc 0.549(9) A 1
H H37B 0.492864 0.268707 0.456790 0.091 Uiso calc 0.549(9) A 1
N N1A 0.6231(11) 0.2377(11) 0.4679(4) 0.071(2) Uani d 0.549(9) A 1
H H1A 0.677988 0.256062 0.476067 0.086 Uiso calc 0.549(9) A 1
N N2A 0.6760(8) 0.1091(8) 0.4760(3) 0.0854(18) Uani d 0.549(9) A 1
H H2A1 0.726736 0.128459 0.491963 0.103 Uiso calc 0.549(9) A 1
C C39A 0.6727(6) 0.0255(6) 0.4680(4) 0.110(2) Uani d 0.549(9) A 1
H H39A 0.671104 0.014088 0.431415 0.133 Uiso calc 0.549(9) A 1
H H39B 0.617232 0.003560 0.478351 0.133 Uiso calc 0.549(9) A 1
C C40A 0.7612(7) -0.0185(7) 0.5009(4) 0.1066(16) Uani d 0.549(9) A 1
C C41A 0.7884(7) -0.0694(7) 0.5421(4) 0.1199(18) Uani d 0.549(9) A 1
H H41A 0.750734 -0.075098 0.567290 0.144 Uiso calc 0.549(9) A 1
C C42A 0.8678(8) -0.1116(7) 0.5474(4) 0.129(2) Uani d 0.549(9) A 1
H H42A 0.884325 -0.146034 0.575608 0.155 Uiso calc 0.549(9) A 1
C C43A 0.9218(7) -0.1032(7) 0.5116(5) 0.128(2) Uani d 0.549(9) A 1
H H43A 0.976352 -0.132549 0.514978 0.153 Uiso calc 0.549(9) A 1
C C44A 0.8988(7) -0.0517(7) 0.4692(4) 0.137(2) Uani d 0.549(9) A 1
H H44A 0.936229 -0.047514 0.443779 0.164 Uiso calc 0.549(9) A 1
C C45A 0.8189(7) -0.0069(7) 0.4660(4) 0.125(2) Uani d 0.549(9) A 1
H H45A 0.804667 0.031552 0.439746 0.150 Uiso calc 0.549(9) A 1
O O2B 0.5485(12) 0.1386(16) 0.4186(7) 0.083(3) Uani d 0.451(9) A 2
C C38B 0.6085(15) 0.1585(18) 0.4526(6) 0.075(2) Uani d 0.451(9) A 2
C C37B 0.5607(16) 0.2987(17) 0.4522(8) 0.078(3) Uani d 0.451(9) A 2
H H37C 0.503243 0.274214 0.436518 0.094 Uiso calc 0.451(9) A 2
H H37D 0.587969 0.327971 0.426071 0.094 Uiso calc 0.451(9) A 2
N N1B 0.6252(14) 0.2360(13) 0.4800(6) 0.080(2) Uani d 0.451(9) A 2
H H1B 0.664819 0.244481 0.507159 0.095 Uiso calc 0.451(9) A 2
N N2B 0.6821(10) 0.1073(10) 0.4948(4) 0.093(2) Uani d 0.451(9) A 2
H H2B 0.725341 0.131486 0.515076 0.112 Uiso calc 0.451(9) A 2
C C39B 0.6696(7) 0.0226(7) 0.4956(5) 0.108(2) Uani d 0.451(9) A 2
H H39C 0.626055 0.005815 0.465855 0.130 Uiso calc 0.451(9) A 2
H H39D 0.645533 0.006836 0.526695 0.130 Uiso calc 0.451(9) A 2
C C40B 0.7600(7) -0.0189(8) 0.4944(4) 0.1065(18) Uani d 0.451(9) A 2
C C41B 0.7598(6) -0.0549(7) 0.5426(4) 0.115(2) Uani d 0.451(9) A 2
H H41B 0.710659 -0.046639 0.560350 0.138 Uiso calc 0.451(9) A 2
C C42B 0.8332(7) -0.1034(6) 0.5642(3) 0.124(2) Uani d 0.451(9) A 2
H H42B 0.833168 -0.127548 0.596458 0.149 Uiso calc 0.451(9) A 2
C C43B 0.9068(6) -0.1158(6) 0.5377(5) 0.126(2) Uani d 0.451(9) A 2
H H43B 0.955877 -0.148252 0.552160 0.151 Uiso calc 0.451(9) A 2
C C44B 0.9069(6) -0.0797(7) 0.4895(5) 0.130(2) Uani d 0.451(9) A 2
H H44B 0.956076 -0.088048 0.471752 0.157 Uiso calc 0.451(9) A 2
C C45B 0.8335(8) -0.0313(7) 0.4679(3) 0.121(2) Uani d 0.451(9) A 2
H H45B 0.833567 -0.007138 0.435642 0.146 Uiso calc 0.451(9) A 2
C C46 0.7154(2) 0.73728(19) 0.63378(12) 0.0901(9) Uani d 1 . .
H H46A 0.717782 0.755680 0.598722 0.108 Uiso calc 0.525(6) B 1
H H46B 0.772107 0.708492 0.645800 0.108 Uiso calc 0.525(6) B 1
H H46C 0.716224 0.762694 0.600299 0.108 Uiso calc 0.475(6) B 2
H H46D 0.774003 0.711325 0.645381 0.108 Uiso calc 0.475(6) B 2
O O4A 0.7106(11) 0.9714(15) 0.6819(8) 0.108(4) Uani d 0.525(6) B 1
C C48A 0.6429(11) 0.9419(16) 0.6576(9) 0.084(2) Uani d 0.525(6) B 1
C C47A 0.7103(10) 0.8110(11) 0.6673(7) 0.087(3) Uani d 0.525(6) B 1
H H47A 0.700703 0.794037 0.701595 0.105 Uiso calc 0.525(6) B 1
H H47B 0.767259 0.841464 0.670413 0.105 Uiso calc 0.525(6) B 1
N N3A 0.6335(13) 0.8633(11) 0.6436(5) 0.084(2) Uani d 0.525(6) B 1
H H3A 0.587273 0.844836 0.622787 0.100 Uiso calc 0.525(6) B 1
N N4A 0.5565(11) 0.9843(13) 0.6390(5) 0.090(2) Uani d 0.525(6) B 1
H H4A 0.514585 0.959867 0.617957 0.108 Uiso calc 0.525(6) B 1
C C49A 0.5415(5) 1.0667(4) 0.6559(3) 0.1006(17) Uani d 0.525(6) B 1
H H49A 0.599252 1.096144 0.660775 0.121 Uiso calc 0.525(6) B 1
H H49B 0.519401 1.064660 0.688912 0.121 Uiso calc 0.525(6) B 1
C C50A 0.4724(5) 1.1128(5) 0.6169(3) 0.1028(18) Uani d 0.525(6) B 1
C C51A 0.4855(4) 1.1273(5) 0.5661(3) 0.127(2) Uani d 0.525(6) B 1
H H51A 0.538237 1.108486 0.554517 0.153 Uiso calc 0.525(6) B 1
C C52A 0.4197(5) 1.1699(5) 0.5326(2) 0.138(2) Uani d 0.525(6) B 1
H H52A 0.428396 1.179572 0.498663 0.166 Uiso calc 0.525(6) B 1
C C53A 0.3408(5) 1.1979(5) 0.5499(3) 0.140(2) Uani d 0.525(6) B 1
H H53A 0.296765 1.226434 0.527532 0.168 Uiso calc 0.525(6) B 1
C C54A 0.3277(4) 1.1834(5) 0.6007(3) 0.131(2) Uani d 0.525(6) B 1
H H54A 0.274974 1.202208 0.612255 0.157 Uiso calc 0.525(6) B 1
C C55A 0.3935(5) 1.1408(5) 0.6341(2) 0.124(2) Uani d 0.525(6) B 1
H H55A 0.384814 1.131122 0.668110 0.149 Uiso calc 0.525(6) B 1
O O4B 0.6891(12) 0.9712(16) 0.6886(8) 0.102(4) Uani d 0.475(6) B 2
C C48B 0.6277(13) 0.9417(17) 0.6589(10) 0.080(2) Uani d 0.475(6) B 2
C C47B 0.6902(11) 0.7989(12) 0.6736(7) 0.087(3) Uani d 0.475(6) B 2
H H47C 0.669108 0.768609 0.701451 0.105 Uiso calc 0.475(6) B 2
H H47D 0.745209 0.828264 0.688229 0.105 Uiso calc 0.475(6) B 2
N N3B 0.6230(15) 0.8563(12) 0.6544(6) 0.081(2) Uani d 0.475(6) B 2
H H3B 0.572833 0.836662 0.637991 0.097 Uiso calc 0.475(6) B 2
N N4B 0.5715(12) 0.9870(14) 0.6288(6) 0.091(2) Uani d 0.475(6) B 2
H H4B 0.527426 0.963550 0.608803 0.109 Uiso calc 0.475(6) B 2
C C49B 0.5786(6) 1.0744(5) 0.6271(4) 0.1059(19) Uani d 0.475(6) B 2
H H49C 0.622152 1.088971 0.604343 0.127 Uiso calc 0.475(6) B 2
H H49D 0.602335 1.094390 0.661430 0.127 Uiso calc 0.475(6) B 2
C C50B 0.4904(7) 1.1158(8) 0.6087(4) 0.1045(18) Uani d 0.475(6) B 2
C C51B 0.4736(7) 1.1659(6) 0.5671(4) 0.116(2) Uani d 0.475(6) B 2
H H51B 0.521468 1.173736 0.548265 0.140 Uiso calc 0.475(6) B 2
C C52B 0.3946(8) 1.2055(7) 0.5499(4) 0.127(2) Uani d 0.475(6) B 2
H H52B 0.389372 1.238008 0.520346 0.152 Uiso calc 0.475(6) B 2
C C53B 0.3263(9) 1.1979(8) 0.5751(5) 0.135(2) Uani d 0.475(6) B 2
H H53B 0.272619 1.227287 0.565003 0.161 Uiso calc 0.475(6) B 2
C C54B 0.3335(9) 1.1457(8) 0.6172(4) 0.135(2) Uani d 0.475(6) B 2
H H54B 0.282623 1.135820 0.633331 0.162 Uiso calc 0.475(6) B 2
C C55B 0.4189(8) 1.1070(7) 0.6360(4) 0.122(2) Uani d 0.475(6) B 2
H H55B 0.425805 1.076300 0.666334 0.146 Uiso calc 0.475(6) B 2
C C56 0.8593(2) 0.2434(2) 0.43776(13) 0.1086(11) Uani d 1 . .
H H56A 0.874983 0.189156 0.427819 0.130 Uiso calc 1 . .
H H56B 0.861423 0.280506 0.409431 0.130 Uiso calc 1 . .
H H56C 0.798617 0.243064 0.446685 0.130 Uiso calc 1 . .
C C57 0.9618(2) 0.6051(2) 0.60406(12) 0.1104(11) Uani d 1 . .
H H57A 0.948198 0.660376 0.613092 0.132 Uiso calc 1 . .
H H57B 1.022619 0.602836 0.595385 0.132 Uiso calc 1 . .
H H57C 0.957892 0.569530 0.632907 0.132 Uiso calc 1 . .
C C58 0.8575(2) 0.0987(2) 0.63023(15) 0.1204(13) Uani d 1 . .
H H58A 0.815701 0.059906 0.641414 0.144 Uiso calc 1 . .
H H58B 0.896623 0.071097 0.609604 0.144 Uiso calc 1 . .
H H58C 0.823631 0.140839 0.609981 0.144 Uiso calc 1 . .
C C59 1.1860(3) 0.4329(3) 0.69066(18) 0.182(2) Uani d 1 . .
H H59A 1.132545 0.454135 0.702913 0.218 Uiso calc 1 . .
H H59B 1.219473 0.477358 0.678326 0.218 Uiso calc 1 . .
H H59C 1.224118 0.405403 0.718449 0.218 Uiso calc 1 . .
C C60 0.6671(3) 0.1327(3) 0.77892(18) 0.1529(17) Uani d 1 . .
H H60A 0.699176 0.100228 0.806554 0.184 Uiso calc 1 . .
H H60B 0.689870 0.120232 0.747321 0.184 Uiso calc 1 . .
H H60C 0.602850 0.120512 0.774942 0.184 Uiso calc 1 . .
C C61 1.0326(3) 0.4372(3) 0.8090(2) 0.1614(19) Uani d 1 . .
H H61A 1.095417 0.451999 0.808573 0.194 Uiso calc 1 . .
H H61B 1.012638 0.459789 0.839314 0.194 Uiso calc 1 . .
H H61C 0.995287 0.458465 0.778638 0.194 Uiso calc 1 . .
C C62 0.4123(3) 0.3358(3) 0.6924(2) 0.189(2) Uani d 1 . .
H H62A 0.362091 0.323138 0.665727 0.227 Uiso calc 1 . .
H H62B 0.390905 0.337763 0.725264 0.227 Uiso calc 1 . .
H H62C 0.458584 0.294267 0.693258 0.227 Uiso calc 1 . .
C C63 0.8047(3) 0.5954(3) 0.78706(18) 0.1627(19) Uani d 1 . .
H H63A 0.763236 0.641179 0.783829 0.195 Uiso calc 1 . .
H H63B 0.823807 0.584728 0.754220 0.195 Uiso calc 1 . .
H H63C 0.857272 0.608002 0.812217 0.195 Uiso calc 1 . .
C C64 0.6843(3) 0.2918(3) 0.65897(15) 0.1474(16) Uani d 1 . .
H H64A 0.650013 0.257569 0.633068 0.177 Uiso calc 1 . .
H H64B 0.644259 0.331635 0.670708 0.177 Uiso calc 1 . .
H H64C 0.711158 0.258541 0.687644 0.177 Uiso calc 1 . .
C C65 0.8021(3) 0.4008(3) 0.66514(13) 0.1316(14) Uani d 1 . .
H H65A 0.759391 0.444566 0.667369 0.158 Uiso calc 1 . .
H H65B 0.850303 0.419692 0.647325 0.158 Uiso calc 1 . .
H H65C 0.827572 0.383174 0.699372 0.158 Uiso calc 1 . .
C C66 0.7751(2) 0.3092(2) 0.59272(11) 0.0829(9) Uani d 1 . .
H H66 0.819847 0.338843 0.579294 0.099 Uiso calc 1 . .
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'
O O 0.0106 0.0060 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C3 O1 C36 . . 118.0(2) ?
C6 O3 C46 . . 118.1(2) ?
C10 O5 C56 . . 118.9(2) ?
C13 O6 C57 . . 118.3(2) ?
C17 O7 C58 . . 118.7(2) ?
C20 O8 C59 . . 118.7(3) ?
C24 O9 C60 . . 119.6(3) ?
C61 O10 C27 . . 117.6(3) ?
C62 O11 C31 . . 119.3(3) ?
C34 O12 C63 . . 118.0(3) ?
C66 N5 C65 . . 122.0(3) ?
C66 N5 C64 . . 119.2(3) ?
C65 N5 C64 . . 118.8(3) ?
C6 C1 C2 . . 117.9(2) ?
C6 C1 C35 . . 122.0(2) ?
C2 C1 C35 . . 120.0(2) ?
C1 C2 C3 . . 121.7(2) ?
C1 C2 H2A . . 119.2 ?
C3 C2 H2A . . 119.2 ?
O1 C3 C4 . . 115.9(2) ?
O1 C3 C2 . . 123.9(2) ?
C4 C3 C2 . . 120.2(2) ?
C5 C4 C3 . . 117.9(2) ?
C5 C4 C7 . . 120.8(2) ?
C3 C4 C7 . . 121.3(2) ?
C4 C5 C6 . . 121.7(2) ?
C4 C5 H5 . . 119.2 ?
C6 C5 H5 . . 119.2 ?
C1 C6 O3 . . 116.4(2) ?
C1 C6 C5 . . 120.6(2) ?
O3 C6 C5 . . 122.9(2) ?
C8 C7 C4 . . 112.67(19) ?
C8 C7 H7A . . 109.1 ?
C4 C7 H7A . . 109.1 ?
C8 C7 H7B . . 109.1 ?
C4 C7 H7B . . 109.1 ?
H7A C7 H7B . . 107.8 ?
C9 C8 C13 . . 117.4(2) ?
C9 C8 C7 . . 121.6(2) ?
C13 C8 C7 . . 121.0(2) ?
C8 C9 C10 . . 122.0(2) ?
C8 C9 H9 . . 119.0 ?
C10 C9 H9 . . 119.0 ?
C11 C10 O5 . . 115.9(3) ?
C11 C10 C9 . . 120.2(2) ?
O5 C10 C9 . . 123.9(2) ?
C10 C11 C12 . . 118.0(3) ?
C10 C11 C14 . . 122.1(3) ?
C12 C11 C14 . . 119.8(2) ?
C13 C12 C11 . . 121.8(2) ?
C13 C12 H12 . . 119.1 ?
C11 C12 H12 . . 119.1 ?
C12 C13 O6 . . 124.0(2) ?
C12 C13 C8 . . 120.5(3) ?
O6 C13 C8 . . 115.5(3) ?
C11 C14 C15 . . 111.3(2) ?
C11 C14 H14A . . 109.4 ?
C15 C14 H14A . . 109.4 ?
C11 C14 H14B . . 109.4 ?
C15 C14 H14B . . 109.4 ?
H14A C14 H14B . . 108.0 ?
C16 C15 C20 . . 117.6(2) ?
C16 C15 C14 . . 120.4(2) ?
C20 C15 C14 . . 121.9(3) ?
C15 C16 C17 . . 121.8(3) ?
C15 C16 H16 . . 119.1 ?
C17 C16 H16 . . 119.1 ?
O7 C17 C18 . . 115.3(3) ?
O7 C17 C16 . . 124.3(3) ?
C18 C17 C16 . . 120.4(3) ?
C19 C18 C17 . . 117.7(3) ?
C19 C18 C21 . . 121.2(3) ?
C17 C18 C21 . . 121.1(3) ?
C18 C19 C20 . . 121.9(3) ?
C18 C19 H19 . . 119.0 ?
C20 C19 H19 . . 119.0 ?
O8 C20 C15 . . 116.0(3) ?
O8 C20 C19 . . 123.5(3) ?
C15 C20 C19 . . 120.5(3) ?
C22 C21 C18 . . 113.0(2) ?
C22 C21 H21A . . 109.0 ?
C18 C21 H21A . . 109.0 ?
C22 C21 H21B . . 109.0 ?
C18 C21 H21B . . 109.0 ?
H21A C21 H21B . . 107.8 ?
C27 C22 C23 . . 117.7(3) ?
C27 C22 C21 . . 120.8(3) ?
C23 C22 C21 . . 121.5(3) ?
C24 C23 C22 . . 121.0(3) ?
C24 C23 H23 . . 119.5 ?
C22 C23 H23 . . 119.5 ?
C25 C24 O9 . . 116.3(3) ?
C25 C24 C23 . . 120.8(3) ?
O9 C24 C23 . . 122.9(3) ?
C24 C25 C26 . . 118.2(3) ?
C24 C25 C28 . . 121.4(3) ?
C26 C25 C28 . . 120.4(3) ?
C25 C26 C27 . . 121.1(3) ?
C25 C26 H26 . . 119.4 ?
C27 C26 H26 . . 119.4 ?
C22 C27 C26 . . 121.1(3) ?
C22 C27 O10 . . 116.3(3) ?
C26 C27 O10 . . 122.7(3) ?
C29 C28 C25 . . 112.1(2) ?
C29 C28 H28A . . 109.2 ?
C25 C28 H28A . . 109.2 ?
C29 C28 H28B . . 109.2 ?
C25 C28 H28B . . 109.2 ?
H28A C28 H28B . . 107.9 ?
C30 C29 C34 . . 117.1(3) ?
C30 C29 C28 . . 121.8(3) ?
C34 C29 C28 . . 121.0(3) ?
C29 C30 C31 . . 121.8(3) ?
C29 C30 H30 . . 119.1 ?
C31 C30 H30 . . 119.1 ?
C32 C31 C30 . . 121.1(3) ?
C32 C31 O11 . . 115.5(3) ?
C30 C31 O11 . . 123.4(3) ?
C31 C32 C33 . . 117.4(3) ?
C31 C32 C35 . . 122.1(3) ?
C33 C32 C35 . . 120.4(3) ?
C34 C33 C32 . . 121.4(3) ?
C34 C33 H33 . . 119.3 ?
C32 C33 H33 . . 119.3 ?
C33 C34 O12 . . 123.3(3) ?
C33 C34 C29 . . 121.1(3) ?
O12 C34 C29 . . 115.6(3) ?
C32 C35 C1 . . 111.5(2) ?
C32 C35 H35A . . 109.3 ?
C1 C35 H35A . . 109.3 ?
C32 C35 H35B . . 109.3 ?
C1 C35 H35B . . 109.3 ?
H35A C35 H35B . . 108.0 ?
C37A C36 O1 . . 110.6(8) ?
O1 C36 C37B . . 102.9(9) ?
C37A C36 H36A . . 109.5 ?
O1 C36 H36A . . 109.5 ?
C37A C36 H36B . . 109.5 ?
O1 C36 H36B . . 109.5 ?
H36A C36 H36B . . 108.1 ?
O1 C36 H36C . . 111.2 ?
C37B C36 H36C . . 111.2 ?
O1 C36 H36D . . 111.2 ?
C37B C36 H36D . . 111.2 ?
H36C C36 H36D . . 109.1 ?
O2A C38A N2A . . 114.7(19) ?
O2A C38A N1A . . 117.8(18) ?
N2A C38A N1A . . 124.9(16) ?
C36 C37A N1A . . 118.9(14) ?
C36 C37A H37A . . 107.6 ?
N1A C37A H37A . . 107.6 ?
C36 C37A H37B . . 107.6 ?
N1A C37A H37B . . 107.6 ?
H37A C37A H37B . . 107.0 ?
C38A N1A C37A . . 127.2(18) ?
C38A N1A H1A . . 116.4 ?
C37A N1A H1A . . 116.4 ?
C38A N2A C39A . . 127.2(14) ?
C38A N2A H2A1 . . 116.4 ?
C39A N2A H2A1 . . 116.4 ?
N2A C39A C40A . . 110.5(8) ?
N2A C39A H39A . . 109.6 ?
C40A C39A H39A . . 109.6 ?
N2A C39A H39B . . 109.6 ?
C40A C39A H39B . . 109.6 ?
H39A C39A H39B . . 108.1 ?
C45A C40A C41A . . 118.3(7) ?
C45A C40A C39A . . 96.9(9) ?
C41A C40A C39A . . 143.4(9) ?
C42A C41A C40A . . 122.4(8) ?
C42A C41A H41A . . 118.8 ?
C40A C41A H41A . . 118.8 ?
C43A C42A C41A . . 118.9(9) ?
C43A C42A H42A . . 120.6 ?
C41A C42A H42A . . 120.6 ?
C42A C43A C44A . . 121.6(9) ?
C42A C43A H43A . . 119.2 ?
C44A C43A H43A . . 119.2 ?
C45A C44A C43A . . 118.0(9) ?
C45A C44A H44A . . 121.0 ?
C43A C44A H44A . . 121.0 ?
C40A C45A C44A . . 120.5(8) ?
C40A C45A H45A . . 119.8 ?
C44A C45A H45A . . 119.8 ?
O2B C38B N1B . . 130(3) ?
O2B C38B N2B . . 134(2) ?
N1B C38B N2B . . 93.7(13) ?
N1B C37B C36 . . 99.4(15) ?
N1B C37B H37C . . 111.9 ?
C36 C37B H37C . . 111.9 ?
N1B C37B H37D . . 111.9 ?
C36 C37B H37D . . 111.9 ?
H37C C37B H37D . . 109.6 ?
C38B N1B C37B . . 107.8(19) ?
C38B N1B H1B . . 126.1 ?
C37B N1B H1B . . 126.1 ?
C39B N2B C38B . . 115.8(14) ?
C39B N2B H2B . . 122.1 ?
C38B N2B H2B . . 122.1 ?
N2B C39B C40B . . 109.0(11) ?
N2B C39B H39C . . 109.9 ?
C40B C39B H39C . . 109.9 ?
N2B C39B H39D . . 109.9 ?
C40B C39B H39D . . 109.9 ?
H39C C39B H39D . . 108.3 ?
C41B C40B C45B . . 120.0 ?
C41B C40B C39B . . 92.7(9) ?
C45B C40B C39B . . 147.3(9) ?
C42B C41B C40B . . 120.0 ?
C42B C41B H41B . . 120.0 ?
C40B C41B H41B . . 120.0 ?
C43B C42B C41B . . 120.0 ?
C43B C42B H42B . . 120.0 ?
C41B C42B H42B . . 120.0 ?
C42B C43B C44B . . 120.0 ?
C42B C43B H43B . . 120.0 ?
C44B C43B H43B . . 120.0 ?
C43B C44B C45B . . 120.0 ?
C43B C44B H44B . . 120.0 ?
C45B C44B H44B . . 120.0 ?
C44B C45B C40B . . 120.0 ?
C44B C45B H45B . . 120.0 ?
C40B C45B H45B . . 120.0 ?
O3 C46 C47A . . 115.1(6) ?
O3 C46 C47B . . 100.0(6) ?
O3 C46 H46A . . 108.5 ?
C47A C46 H46A . . 108.5 ?
O3 C46 H46B . . 108.5 ?
C47A C46 H46B . . 108.5 ?
H46A C46 H46B . . 107.5 ?
O3 C46 H46C . . 111.8 ?
C47B C46 H46C . . 111.8 ?
O3 C46 H46D . . 111.8 ?
C47B C46 H46D . . 111.8 ?
H46C C46 H46D . . 109.5 ?
O4A C48A N3A . . 125(2) ?
O4A C48A N4A . . 127(2) ?
N3A C48A N4A . . 108.3(15) ?
N3A C47A C46 . . 108.8(11) ?
N3A C47A H47A . . 109.9 ?
C46 C47A H47A . . 109.9 ?
N3A C47A H47B . . 109.9 ?
C46 C47A H47B . . 109.9 ?
H47A C47A H47B . . 108.3 ?
C48A N3A C47A . . 113.5(15) ?
C48A N3A H3A . . 123.2 ?
C47A N3A H3A . . 123.2 ?
C49A N4A C48A . . 120.3(16) ?
C49A N4A H4A . . 119.9 ?
C48A N4A H4A . . 119.9 ?
N4A C49A C50A . . 111.9(8) ?
N4A C49A H49A . . 109.2 ?
C50A C49A H49A . . 109.2 ?
N4A C49A H49B . . 109.2 ?
C50A C49A H49B . . 109.2 ?
H49A C49A H49B . . 107.9 ?
C51A C50A C55A . . 120.0 ?
C51A C50A C49A . . 123.1(6) ?
C55A C50A C49A . . 116.9(6) ?
C50A C51A C52A . . 120.0 ?
C50A C51A H51A . . 120.0 ?
C52A C51A H51A . . 120.0 ?
C51A C52A C53A . . 120.0 ?
C51A C52A H52A . . 120.0 ?
C53A C52A H52A . . 120.0 ?
C54A C53A C52A . . 120.0 ?
C54A C53A H53A . . 120.0 ?
C52A C53A H53A . . 120.0 ?
C55A C54A C53A . . 120.0 ?
C55A C54A H54A . . 120.0 ?
C53A C54A H54A . . 120.0 ?
C54A C55A C50A . . 120.0 ?
C54A C55A H55A . . 120.0 ?
C50A C55A H55A . . 120.0 ?
O4B C48B N4B . . 121(3) ?
O4B C48B N3B . . 118(2) ?
N4B C48B N3B . . 120.1(18) ?
N3B C47B C46 . . 115.3(12) ?
N3B C47B H47C . . 108.4 ?
C46 C47B H47C . . 108.4 ?
N3B C47B H47D . . 108.4 ?
C46 C47B H47D . . 108.4 ?
H47C C47B H47D . . 107.5 ?
C48B N3B C47B . . 127.8(16) ?
C48B N3B H3B . . 116.1 ?
C47B N3B H3B . . 116.1 ?
C48B N4B C49B . . 123.2(19) ?
C48B N4B H4B . . 118.4 ?
C49B N4B H4B . . 118.4 ?
N4B C49B C50B . . 113.6(10) ?
N4B C49B H49C . . 108.8 ?
C50B C49B H49C . . 108.8 ?
N4B C49B H49D . . 108.8 ?
C50B C49B H49D . . 108.8 ?
H49C C49B H49D . . 107.7 ?
C51B C50B C55B . . 114.9(10) ?
C51B C50B C49B . . 125.5(9) ?
C55B C50B C49B . . 119.6(10) ?
C52B C51B C50B . . 126.9(10) ?
C52B C51B H51B . . 116.6 ?
C50B C51B H51B . . 116.6 ?
C53B C52B C51B . . 119.1(11) ?
C53B C52B H52B . . 120.4 ?
C51B C52B H52B . . 120.4 ?
C52B C53B C54B . . 119.7(12) ?
C52B C53B H53B . . 120.2 ?
C54B C53B H53B . . 120.2 ?
C53B C54B C55B . . 120.1(12) ?
C53B C54B H54B . . 119.9 ?
C55B C54B H54B . . 119.9 ?
C50B C55B C54B . . 119.0(10) ?
C50B C55B H55B . . 120.5 ?
C54B C55B H55B . . 120.5 ?
O5 C56 H56A . . 109.5 ?
O5 C56 H56B . . 109.5 ?
H56A C56 H56B . . 109.5 ?
O5 C56 H56C . . 109.5 ?
H56A C56 H56C . . 109.5 ?
H56B C56 H56C . . 109.5 ?
O6 C57 H57A . . 109.5 ?
O6 C57 H57B . . 109.5 ?
H57A C57 H57B . . 109.5 ?
O6 C57 H57C . . 109.5 ?
H57A C57 H57C . . 109.5 ?
H57B C57 H57C . . 109.5 ?
O7 C58 H58A . . 109.5 ?
O7 C58 H58B . . 109.5 ?
H58A C58 H58B . . 109.5 ?
O7 C58 H58C . . 109.5 ?
H58A C58 H58C . . 109.5 ?
H58B C58 H58C . . 109.5 ?
O8 C59 H59A . . 109.5 ?
O8 C59 H59B . . 109.5 ?
H59A C59 H59B . . 109.5 ?
O8 C59 H59C . . 109.5 ?
H59A C59 H59C . . 109.5 ?
H59B C59 H59C . . 109.5 ?
O9 C60 H60A . . 109.5 ?
O9 C60 H60B . . 109.5 ?
H60A C60 H60B . . 109.5 ?
O9 C60 H60C . . 109.5 ?
H60A C60 H60C . . 109.5 ?
H60B C60 H60C . . 109.5 ?
O10 C61 H61A . . 109.5 ?
O10 C61 H61B . . 109.5 ?
H61A C61 H61B . . 109.5 ?
O10 C61 H61C . . 109.5 ?
H61A C61 H61C . . 109.5 ?
H61B C61 H61C . . 109.5 ?
O11 C62 H62A . . 109.5 ?
O11 C62 H62B . . 109.5 ?
H62A C62 H62B . . 109.5 ?
O11 C62 H62C . . 109.5 ?
H62A C62 H62C . . 109.5 ?
H62B C62 H62C . . 109.5 ?
O12 C63 H63A . . 109.5 ?
O12 C63 H63B . . 109.5 ?
H63A C63 H63B . . 109.5 ?
O12 C63 H63C . . 109.5 ?
H63A C63 H63C . . 109.5 ?
H63B C63 H63C . . 109.5 ?
N5 C64 H64A . . 109.5 ?
N5 C64 H64B . . 109.5 ?
H64A C64 H64B . . 109.5 ?
N5 C64 H64C . . 109.5 ?
H64A C64 H64C . . 109.5 ?
H64B C64 H64C . . 109.5 ?
N5 C65 H65A . . 109.5 ?
N5 C65 H65B . . 109.5 ?
H65A C65 H65B . . 109.5 ?
N5 C65 H65C . . 109.5 ?
H65A C65 H65C . . 109.5 ?
H65B C65 H65C . . 109.5 ?
O13 C66 N5 . . 126.6(3) ?
O13 C66 H66 . . 116.7 ?
N5 C66 H66 . . 116.7 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1 C3 . 1.370(3) ?
O1 C36 . 1.429(3) ?
O3 C6 . 1.386(3) ?
O3 C46 . 1.417(3) ?
O5 C10 . 1.381(3) ?
O5 C56 . 1.402(3) ?
O6 C13 . 1.381(3) ?
O6 C57 . 1.404(3) ?
O7 C17 . 1.373(3) ?
O7 C58 . 1.419(4) ?
O8 C20 . 1.376(3) ?
O8 C59 . 1.385(4) ?
O9 C24 . 1.379(4) ?
O9 C60 . 1.390(4) ?
O10 C61 . 1.380(5) ?
O10 C27 . 1.386(4) ?
O11 C62 . 1.374(4) ?
O11 C31 . 1.385(3) ?
O12 C34 . 1.380(3) ?
O12 C63 . 1.406(4) ?
O13 C66 . 1.204(3) ?
N5 C66 . 1.301(3) ?
N5 C65 . 1.437(4) ?
N5 C64 . 1.437(4) ?
C1 C6 . 1.378(3) ?
C1 C2 . 1.389(3) ?
C1 C35 . 1.520(3) ?
C2 C3 . 1.390(3) ?
C2 H2A . 0.9300 ?
C3 C4 . 1.387(3) ?
C4 C5 . 1.386(3) ?
C4 C7 . 1.517(3) ?
C5 C6 . 1.388(3) ?
C5 H5 . 0.9300 ?
C7 C8 . 1.509(3) ?
C7 H7A . 0.9700 ?
C7 H7B . 0.9700 ?
C8 C9 . 1.381(3) ?
C8 C13 . 1.392(3) ?
C9 C10 . 1.384(3) ?
C9 H9 . 0.9300 ?
C10 C11 . 1.380(3) ?
C11 C12 . 1.383(4) ?
C11 C14 . 1.510(3) ?
C12 C13 . 1.374(4) ?
C12 H12 . 0.9300 ?
C14 C15 . 1.519(3) ?
C14 H14A . 0.9700 ?
C14 H14B . 0.9700 ?
C15 C16 . 1.380(4) ?
C15 C20 . 1.383(4) ?
C16 C17 . 1.386(4) ?
C16 H16 . 0.9300 ?
C17 C18 . 1.384(4) ?
C18 C19 . 1.375(4) ?
C18 C21 . 1.518(4) ?
C19 C20 . 1.385(4) ?
C19 H19 . 0.9300 ?
C21 C22 . 1.514(4) ?
C21 H21A . 0.9700 ?
C21 H21B . 0.9700 ?
C22 C27 . 1.376(4) ?
C22 C23 . 1.389(4) ?
C23 C24 . 1.383(4) ?
C23 H23 . 0.9300 ?
C24 C25 . 1.374(4) ?
C25 C26 . 1.378(4) ?
C25 C28 . 1.524(4) ?
C26 C27 . 1.379(4) ?
C26 H26 . 0.9300 ?
C28 C29 . 1.520(4) ?
C28 H28A . 0.9700 ?
C28 H28B . 0.9700 ?
C29 C30 . 1.372(4) ?
C29 C34 . 1.392(4) ?
C30 C31 . 1.383(4) ?
C30 H30 . 0.9300 ?
C31 C32 . 1.376(4) ?
C32 C33 . 1.385(4) ?
C32 C35 . 1.510(4) ?
C33 C34 . 1.376(4) ?
C33 H33 . 0.9300 ?
C35 H35A . 0.9700 ?
C35 H35B . 0.9700 ?
C36 C37A . 1.418(18) ?
C36 C37B . 1.62(2) ?
C36 H36A . 0.9700 ?
C36 H36B . 0.9700 ?
C36 H36C . 0.9700 ?
C36 H36D . 0.9700 ?
C38A O2A . 1.2011(10) ?
C38A N2A . 1.23(3) ?
C38A N1A . 1.29(3) ?
C37A N1A . 1.44(3) ?
C37A H37A . 0.9700 ?
C37A H37B . 0.9700 ?
N1A H1A . 0.8600 ?
N2A C39A . 1.378(13) ?
N2A H2A1 . 0.8600 ?
C39A C40A . 1.619(12) ?
C39A H39A . 0.9700 ?
C39A H39B . 0.9700 ?
C40A C45A . 1.354(7) ?
C40A C41A . 1.369(10) ?
C41A C42A . 1.348(11) ?
C41A H41A . 0.9300 ?
C42A C43A . 1.325(12) ?
C42A H42A . 0.9300 ?
C43A C44A . 1.391(11) ?
C43A H43A . 0.9300 ?
C44A C45A . 1.379(11) ?
C44A H44A . 0.9300 ?
C45A H45A . 0.9300 ?
O2B C38B . 1.2008(11) ?
C38B N1B . 1.45(4) ?
C38B N2B . 1.65(3) ?
C37B N1B . 1.51(4) ?
C37B H37C . 0.9700 ?
C37B H37D . 0.9700 ?
N1B H1B . 0.8600 ?
N2B C39B . 1.394(16) ?
N2B H2B . 0.8600 ?
C39B C40B . 1.500(13) ?
C39B H39C . 0.9700 ?
C39B H39D . 0.9700 ?
C40B C41B . 1.3900 ?
C40B C45B . 1.3900 ?
C41B C42B . 1.3900 ?
C41B H41B . 0.9300 ?
C42B C43B . 1.3900 ?
C42B H42B . 0.9300 ?
C43B C44B . 1.3900 ?
C43B H43B . 0.9300 ?
C44B C45B . 1.3900 ?
C44B H44B . 0.9300 ?
C45B H45B . 0.9300 ?
C46 C47A . 1.495(18) ?
C46 C47B . 1.53(2) ?
C46 H46A . 0.9700 ?
C46 H46B . 0.9700 ?
C46 H46C . 0.9700 ?
C46 H46D . 0.9700 ?
O4A C48A . 1.2008(11) ?
C48A N3A . 1.33(3) ?
C48A N4A . 1.47(3) ?
C47A N3A . 1.48(2) ?
C47A H47A . 0.9700 ?
C47A H47B . 0.9700 ?
N3A H3A . 0.8600 ?
N4A C49A . 1.44(2) ?
N4A H4A . 0.8600 ?
C49A C50A . 1.526(8) ?
C49A H49A . 0.9700 ?
C49A H49B . 0.9700 ?
C50A C51A . 1.3900 ?
C50A C55A . 1.3900 ?
C51A C52A . 1.3900 ?
C51A H51A . 0.9300 ?
C52A C53A . 1.3900 ?
C52A H52A . 0.9300 ?
C53A C54A . 1.3900 ?
C53A H53A . 0.9300 ?
C54A C55A . 1.3900 ?
C54A H54A . 0.9300 ?
C55A H55A . 0.9300 ?
O4B C48B . 1.2008(11) ?
C48B N4B . 1.29(3) ?
C48B N3B . 1.40(3) ?
C47B N3B . 1.40(2) ?
C47B H47C . 0.9700 ?
C47B H47D . 0.9700 ?
N3B H3B . 0.8600 ?
N4B C49B . 1.43(2) ?
N4B H4B . 0.8600 ?
C49B C50B . 1.481(11) ?
C49B H49C . 0.9700 ?
C49B H49D . 0.9700 ?
C50B C51B . 1.352(13) ?
C50B C55B . 1.370(8) ?
C51B C52B . 1.349(12) ?
C51B H51B . 0.9300 ?
C52B C53B . 1.293(14) ?
C52B H52B . 0.9300 ?
C53B C54B . 1.380(14) ?
C53B H53B . 0.9300 ?
C54B C55B . 1.429(14) ?
C54B H54B . 0.9300 ?
C55B H55B . 0.9300 ?
C56 H56A . 0.9600 ?
C56 H56B . 0.9600 ?
C56 H56C . 0.9600 ?
C57 H57A . 0.9600 ?
C57 H57B . 0.9600 ?
C57 H57C . 0.9600 ?
C58 H58A . 0.9600 ?
C58 H58B . 0.9600 ?
C58 H58C . 0.9600 ?
C59 H59A . 0.9600 ?
C59 H59B . 0.9600 ?
C59 H59C . 0.9600 ?
C60 H60A . 0.9600 ?
C60 H60B . 0.9600 ?
C60 H60C . 0.9600 ?
C61 H61A . 0.9600 ?
C61 H61B . 0.9600 ?
C61 H61C . 0.9600 ?
C62 H62A . 0.9600 ?
C62 H62B . 0.9600 ?
C62 H62C . 0.9600 ?
C63 H63A . 0.9600 ?
C63 H63B . 0.9600 ?
C63 H63C . 0.9600 ?
C64 H64A . 0.9600 ?
C64 H64B . 0.9600 ?
C64 H64C . 0.9600 ?
C65 H65A . 0.9600 ?
C65 H65B . 0.9600 ?
C65 H65C . 0.9600 ?
C66 H66 . 0.9300 ?
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C6 C1 C2 C3 . . . . 0.9(4) ?
C35 C1 C2 C3 . . . . -178.8(2) ?
C36 O1 C3 C4 . . . . -163.3(2) ?
C36 O1 C3 C2 . . . . 15.7(3) ?
C1 C2 C3 O1 . . . . -179.3(2) ?
C1 C2 C3 C4 . . . . -0.4(4) ?
O1 C3 C4 C5 . . . . 178.6(2) ?
C2 C3 C4 C5 . . . . -0.4(3) ?
O1 C3 C4 C7 . . . . -1.2(3) ?
C2 C3 C4 C7 . . . . 179.8(2) ?
C3 C4 C5 C6 . . . . 0.7(4) ?
C7 C4 C5 C6 . . . . -179.5(2) ?
C2 C1 C6 O3 . . . . 177.2(2) ?
C35 C1 C6 O3 . . . . -3.1(3) ?
C2 C1 C6 C5 . . . . -0.6(4) ?
C35 C1 C6 C5 . . . . 179.1(2) ?
C46 O3 C6 C1 . . . . 167.2(2) ?
C46 O3 C6 C5 . . . . -15.1(4) ?
C4 C5 C6 C1 . . . . -0.2(4) ?
C4 C5 C6 O3 . . . . -177.9(2) ?
C5 C4 C7 C8 . . . . 100.6(3) ?
C3 C4 C7 C8 . . . . -79.7(3) ?
C4 C7 C8 C9 . . . . 107.8(3) ?
C4 C7 C8 C13 . . . . -70.8(3) ?
C13 C8 C9 C10 . . . . 1.4(3) ?
C7 C8 C9 C10 . . . . -177.2(2) ?
C56 O5 C10 C11 . . . . -173.5(2) ?
C56 O5 C10 C9 . . . . 8.8(4) ?
C8 C9 C10 C11 . . . . 0.6(4) ?
C8 C9 C10 O5 . . . . 178.1(2) ?
O5 C10 C11 C12 . . . . -179.6(2) ?
C9 C10 C11 C12 . . . . -1.9(4) ?
O5 C10 C11 C14 . . . . -1.7(3) ?
C9 C10 C11 C14 . . . . 176.1(2) ?
C10 C11 C12 C13 . . . . 1.3(3) ?
C14 C11 C12 C13 . . . . -176.8(2) ?
C11 C12 C13 O6 . . . . -178.1(2) ?
C11 C12 C13 C8 . . . . 0.7(4) ?
C57 O6 C13 C12 . . . . -9.3(4) ?
C57 O6 C13 C8 . . . . 171.9(2) ?
C9 C8 C13 C12 . . . . -2.1(3) ?
C7 C8 C13 C12 . . . . 176.6(2) ?
C9 C8 C13 O6 . . . . 176.8(2) ?
C7 C8 C13 O6 . . . . -4.5(3) ?
C10 C11 C14 C15 . . . . -105.6(3) ?
C12 C11 C14 C15 . . . . 72.4(3) ?
C11 C14 C15 C16 . . . . 76.2(3) ?
C11 C14 C15 C20 . . . . -99.3(3) ?
C20 C15 C16 C17 . . . . 0.1(4) ?
C14 C15 C16 C17 . . . . -175.5(2) ?
C58 O7 C17 C18 . . . . 178.1(3) ?
C58 O7 C17 C16 . . . . -3.0(4) ?
C15 C16 C17 O7 . . . . -180.0(3) ?
C15 C16 C17 C18 . . . . -1.2(4) ?
O7 C17 C18 C19 . . . . 179.6(2) ?
C16 C17 C18 C19 . . . . 0.7(4) ?
O7 C17 C18 C21 . . . . 0.0(4) ?
C16 C17 C18 C21 . . . . -179.0(3) ?
C17 C18 C19 C20 . . . . 0.8(4) ?
C21 C18 C19 C20 . . . . -179.6(3) ?
C59 O8 C20 C15 . . . . 158.8(3) ?
C59 O8 C20 C19 . . . . -23.1(5) ?
C16 C15 C20 O8 . . . . 179.5(3) ?
C14 C15 C20 O8 . . . . -4.9(4) ?
C16 C15 C20 C19 . . . . 1.4(4) ?
C14 C15 C20 C19 . . . . 176.9(3) ?
C18 C19 C20 O8 . . . . -179.8(3) ?
C18 C19 C20 C15 . . . . -1.8(5) ?
C19 C18 C21 C22 . . . . 94.6(3) ?
C17 C18 C21 C22 . . . . -85.8(4) ?
C18 C21 C22 C27 . . . . -78.9(3) ?
C18 C21 C22 C23 . . . . 99.1(3) ?
C27 C22 C23 C24 . . . . 1.6(4) ?
C21 C22 C23 C24 . . . . -176.5(2) ?
C60 O9 C24 C25 . . . . -169.5(3) ?
C60 O9 C24 C23 . . . . 12.6(5) ?
C22 C23 C24 C25 . . . . -0.1(4) ?
C22 C23 C24 O9 . . . . 177.6(2) ?
O9 C24 C25 C26 . . . . -179.4(2) ?
C23 C24 C25 C26 . . . . -1.5(4) ?
O9 C24 C25 C28 . . . . 0.0(4) ?
C23 C24 C25 C28 . . . . 177.9(2) ?
C24 C25 C26 C27 . . . . 1.7(4) ?
C28 C25 C26 C27 . . . . -177.7(2) ?
C23 C22 C27 C26 . . . . -1.4(4) ?
C21 C22 C27 C26 . . . . 176.7(2) ?
C23 C22 C27 O10 . . . . 177.7(2) ?
C21 C22 C27 O10 . . . . -4.2(4) ?
C25 C26 C27 C22 . . . . -0.2(4) ?
C25 C26 C27 O10 . . . . -179.3(2) ?
C61 O10 C27 C22 . . . . 153.1(3) ?
C61 O10 C27 C26 . . . . -27.8(4) ?
C24 C25 C28 C29 . . . . -89.6(3) ?
C26 C25 C28 C29 . . . . 89.8(3) ?
C25 C28 C29 C30 . . . . 98.3(3) ?
C25 C28 C29 C34 . . . . -79.2(4) ?
C34 C29 C30 C31 . . . . 2.0(4) ?
C28 C29 C30 C31 . . . . -175.7(3) ?
C29 C30 C31 C32 . . . . -0.6(4) ?
C29 C30 C31 O11 . . . . 178.0(3) ?
C62 O11 C31 C32 . . . . 176.1(4) ?
C62 O11 C31 C30 . . . . -2.6(5) ?
C30 C31 C32 C33 . . . . -1.2(4) ?
O11 C31 C32 C33 . . . . -179.9(2) ?
C30 C31 C32 C35 . . . . 176.6(3) ?
O11 C31 C32 C35 . . . . -2.2(4) ?
C31 C32 C33 C34 . . . . 1.6(4) ?
C35 C32 C33 C34 . . . . -176.2(3) ?
C32 C33 C34 O12 . . . . -179.7(3) ?
C32 C33 C34 C29 . . . . -0.2(4) ?
C63 O12 C34 C33 . . . . -8.4(5) ?
C63 O12 C34 C29 . . . . 172.1(3) ?
C30 C29 C34 C33 . . . . -1.5(4) ?
C28 C29 C34 C33 . . . . 176.1(3) ?
C30 C29 C34 O12 . . . . 177.9(2) ?
C28 C29 C34 O12 . . . . -4.4(4) ?
C31 C32 C35 C1 . . . . -108.0(3) ?
C33 C32 C35 C1 . . . . 69.7(3) ?
C6 C1 C35 C32 . . . . -96.1(3) ?
C2 C1 C35 C32 . . . . 83.6(3) ?
C3 O1 C36 C37A . . . . 174.3(8) ?
C3 O1 C36 C37B . . . . 171.0(9) ?
O1 C36 C37A N1A . . . . 65.5(19) ?
O2A C38A N1A C37A . . . . 31(3) ?
N2A C38A N1A C37A . . . . -168.7(14) ?
C36 C37A N1A C38A . . . . 129.7(18) ?
O2A C38A N2A C39A . . . . -13(2) ?
N1A C38A N2A C39A . . . . -174.8(14) ?
C38A N2A C39A C40A . . . . -169.2(16) ?
N2A C39A C40A C45A . . . . -84.5(9) ?
N2A C39A C40A C41A . . . . 111.0(15) ?
C45A C40A C41A C42A . . . . -3.8(13) ?
C39A C40A C41A C42A . . . . 158.7(16) ?
C40A C41A C42A C43A . . . . 0.4(14) ?
C41A C42A C43A C44A . . . . 0.5(16) ?
C42A C43A C44A C45A . . . . 2.1(15) ?
C41A C40A C45A C44A . . . . 6.4(13) ?
C39A C40A C45A C44A . . . . -163.2(10) ?
C43A C44A C45A C40A . . . . -5.6(13) ?
O1 C36 C37B N1B . . . . 83.8(16) ?
O2B C38B N1B C37B . . . . -10(4) ?
N2B C38B N1B C37B . . . . -176.1(16) ?
C36 C37B N1B C38B . . . . 150.1(17) ?
O2B C38B N2B C39B . . . . -7(3) ?
N1B C38B N2B C39B . . . . 158.9(13) ?
C38B N2B C39B C40B . . . . 131.9(15) ?
N2B C39B C40B C41B . . . . 117.4(8) ?
N2B C39B C40B C45B . . . . -60(2) ?
C45B C40B C41B C42B . . . . 0.0 ?
C39B C40B C41B C42B . . . . -178.7(11) ?
C40B C41B C42B C43B . . . . 0.0 ?
C41B C42B C43B C44B . . . . 0.0 ?
C42B C43B C44B C45B . . . . 0.0 ?
C43B C44B C45B C40B . . . . 0.0 ?
C41B C40B C45B C44B . . . . 0.0 ?
C39B C40B C45B C44B . . . . 178(2) ?
C6 O3 C46 C47A . . . . 178.3(7) ?
C6 O3 C46 C47B . . . . -178.0(8) ?
O3 C46 C47A N3A . . . . -68.7(10) ?
O4A C48A N3A C47A . . . . 9(3) ?
N4A C48A N3A C47A . . . . -170.5(15) ?
C46 C47A N3A C48A . . . . -155.8(13) ?
O4A C48A N4A C49A . . . . -9(3) ?
N3A C48A N4A C49A . . . . 169.7(11) ?
C48A N4A C49A C50A . . . . 154.7(16) ?
N4A C49A C50A C51A . . . . -60.2(10) ?
N4A C49A C50A C55A . . . . 119.9(9) ?
C55A C50A C51A C52A . . . . 0.0 ?
C49A C50A C51A C52A . . . . -179.9(8) ?
C50A C51A C52A C53A . . . . 0.0 ?
C51A C52A C53A C54A . . . . 0.0 ?
C52A C53A C54A C55A . . . . 0.0 ?
C53A C54A C55A C50A . . . . 0.0 ?
C51A C50A C55A C54A . . . . 0.0 ?
C49A C50A C55A C54A . . . . 179.9(8) ?
O3 C46 C47B N3B . . . . -80.3(11) ?
O4B C48B N3B C47B . . . . -12(3) ?
N4B C48B N3B C47B . . . . 162(2) ?
C46 C47B N3B C48B . . . . -127.3(17) ?
O4B C48B N4B C49B . . . . 2(4) ?
N3B C48B N4B C49B . . . . -172.7(13) ?
C48B N4B C49B C50B . . . . -155(2) ?
N4B C49B C50B C51B . . . . -121.5(13) ?
N4B C49B C50B C55B . . . . 61.1(15) ?
C55B C50B C51B C52B . . . . -1.3(16) ?
C49B C50B C51B C52B . . . . -178.8(11) ?
C50B C51B C52B C53B . . . . 1.2(17) ?
C51B C52B C53B C54B . . . . -3.7(17) ?
C52B C53B C54B C55B . . . . 6.4(17) ?
C51B C50B C55B C54B . . . . 3.8(15) ?
C49B C50B C55B C54B . . . . -178.5(9) ?
C53B C54B C55B C50B . . . . -6.5(16) ?
C65 N5 C66 O13 . . . . 178.6(3) ?
C64 N5 C66 O13 . . . . -2.5(5) ?
