#------------------------------------------------------------------------------
#$Date: 2020-10-06 09:22:03 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257272 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/70/7127004.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_7127004
loop_
_publ_author_name
'Wong, Kevin Kei Gwan'
'Hoyas Pérez, Nadia'
'White, Andrew J. P.'
'Lewis, James E. M.'
_publ_section_title
;
 Self-assembly of a porous metallo-[5]rotaxane.
;
_journal_issue                   72
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              10453
_journal_page_last               10456
_journal_paper_doi               10.1039/d0cc04780e
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety
'C37 H28 N4 O2, C32 H28 N4 O4, 3.5(C2 H4 Cl2)'
_chemical_formula_sum            'C76 H70 Cl7 N8 O6'
_chemical_formula_weight         1439.55
_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
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-05-05 deposited with the CCDC.	2020-07-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.122(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   23.7142(10)
_cell_length_b                   24.8126(5)
_cell_length_c                   26.7983(10)
_cell_measurement_reflns_used    7756
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      22.5050
_cell_measurement_theta_min      2.6670
_cell_volume                     14986.2(10)
_computing_cell_refinement       'CrysAlisPro, Rigaku OD'
_computing_data_collection       'CrysAlisPro, Rigaku OD'
_computing_data_reduction        'CrysAlisPro, Rigaku OD'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'CIFTAB-2014 (Sheldrick, 2017)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2017)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 16.0382
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.805
_diffrn_measurement_device_type  'Agilent Xcalibur 3 E'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_av_unetI/netI     0.0963
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.805
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            54115
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.805
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.364
_diffrn_reflns_theta_min         2.388
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.321
_exptl_absorpt_correction_T_max  0.957
_exptl_absorpt_correction_T_min  0.936
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
; 
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_description       blocks
_exptl_crystal_F_000             5992
_exptl_crystal_size_max          0.268
_exptl_crystal_size_mid          0.258
_exptl_crystal_size_min          0.176
_refine_diff_density_max         0.287
_refine_diff_density_min         -0.321
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1544
_refine_ls_number_reflns         30190
_refine_ls_number_restraints     55
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.1595
_refine_ls_R_factor_gt           0.0728
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0999P)²+1.7657P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1861
_refine_ls_wR_factor_ref         0.2263
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13679
_reflns_number_total             30190
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc04780e2.cif
_cod_data_source_block           1
_cod_depositor_comments          'Adding full bibliography for 7127004.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7127004
_shelx_shelxl_version_number     2018/3
_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. 
;
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
C1A C 0.65382(15) 0.35228(13) 0.74686(13) 0.0426(8) Uani 1 1 d . . . . .
C2A C 0.67498(16) 0.31953(14) 0.71508(14) 0.0493(9) Uani 1 1 d . . . . .
H2A H 0.655528 0.286347 0.703022 0.059 Uiso 1 1 calc R U . . .
C3A C 0.72407(17) 0.33400(15) 0.70032(15) 0.0537(10) Uani 1 1 d . . . . .
C4A C 0.75262(18) 0.38269(15) 0.71881(16) 0.0578(10) Uani 1 1 d . . . . .
H4A H 0.786589 0.393058 0.709495 0.069 Uiso 1 1 calc R U . . .
C5A C 0.73134(17) 0.41632(14) 0.75105(15) 0.0510(10) Uani 1 1 d . . . . .
C6A C 0.68114(15) 0.40089(13) 0.76416(14) 0.0437(9) Uani 1 1 d . . . . .
H6A H 0.665724 0.423940 0.785081 0.052 Uiso 1 1 calc R U . . .
O7A O 0.56743(11) 0.37172(9) 0.77145(9) 0.0494(6) Uani 1 1 d . . . . .
C7A C 0.60028(15) 0.33686(13) 0.76258(13) 0.0398(8) Uani 1 1 d . . . . .
N8A N 0.59119(11) 0.28413(9) 0.76621(10) 0.0393(7) Uani 1 1 d D . . . .
H8A H 0.6126(2) 0.2604(2) 0.7542(2) 0.045(10) Uiso 1 1 d D . . . .
C9A C 0.53532(15) 0.26358(13) 0.76833(13) 0.0403(8) Uani 1 1 d . . . . .
H9A H 0.519135 0.288110 0.789635 0.048 Uiso 1 1 calc R U . . .
H9B H 0.541504 0.227825 0.785590 0.048 Uiso 1 1 calc R U . . .
C10A C 0.49083(15) 0.25838(11) 0.71341(12) 0.0347(8) Uani 1 1 d . . . . .
O10A O 0.50510(10) 0.26940(8) 0.67404(9) 0.0427(6) Uani 1 1 d . . . . .
N11A N 0.43757(11) 0.23997(11) 0.71095(8) 0.0395(7) Uani 1 1 d D . . . .
H11A H 0.4284(2) 0.2365(9) 0.74096(12) 0.034(8) Uiso 1 1 d D . . . .
C12A C 0.39119(15) 0.23323(13) 0.66056(13) 0.0415(8) Uani 1 1 d . . . . .
H12A H 0.388592 0.266562 0.639650 0.050 Uiso 1 1 calc R U . . .
H12B H 0.352611 0.228275 0.667002 0.050 Uiso 1 1 calc R U . . .
C13A C 0.40191(14) 0.18515(12) 0.62847(12) 0.0364(8) Uani 1 1 d . . . . .
H13A H 0.441369 0.191104 0.623180 0.044 Uiso 1 1 calc R U . . .
C14A C 0.35581(15) 0.18593(12) 0.57433(12) 0.0379(8) Uani 1 1 d . . . . .
C15A C 0.29764(16) 0.17020(13) 0.56647(14) 0.0462(9) Uani 1 1 d . . . . .
H15A H 0.285935 0.158451 0.595524 0.055 Uiso 1 1 calc R U . . .
C16A C 0.25610(18) 0.17136(15) 0.51662(16) 0.0572(10) Uani 1 1 d . . . . .
H16A H 0.216245 0.160925 0.511964 0.069 Uiso 1 1 calc R U . . .
C17A C 0.2725(2) 0.18753(16) 0.47423(16) 0.0640(11) Uani 1 1 d . . . . .
H17A H 0.244474 0.187257 0.440058 0.077 Uiso 1 1 calc R U . . .
C18A C 0.3301(2) 0.20422(18) 0.48139(16) 0.0671(12) Uani 1 1 d . . . . .
H18A H 0.341156 0.216943 0.452319 0.081 Uiso 1 1 calc R U . . .
C19A C 0.37190(17) 0.20245(15) 0.53108(14) 0.0513(9) Uani 1 1 d . . . . .
H19A H 0.411773 0.212614 0.535471 0.062 Uiso 1 1 calc R U . . .
C20A C 0.40481(15) 0.13068(13) 0.65496(13) 0.0419(8) Uani 1 1 d . . . . .
C21A C 0.37174(18) 0.11750(16) 0.68710(15) 0.0572(10) Uani 1 1 d . . . . .
H21A H 0.347905 0.144136 0.696250 0.069 Uiso 1 1 calc R U . . .
C22A C 0.3730(2) 0.0646(2) 0.70659(18) 0.0776(13) Uani 1 1 d . . . . .
H22A H 0.349764 0.055451 0.728520 0.093 Uiso 1 1 calc R U . . .
C23A C 0.4080(3) 0.02641(19) 0.6938(2) 0.0840(15) Uani 1 1 d . . . . .
H23A H 0.409107 -0.009225 0.707029 0.101 Uiso 1 1 calc R U . . .
C24A C 0.4409(2) 0.03939(18) 0.6622(2) 0.0842(15) Uani 1 1 d . . . . .
H24A H 0.464825 0.012692 0.653285 0.101 Uiso 1 1 calc R U . . .
C25A C 0.43989(19) 0.09094(15) 0.64295(16) 0.0630(11) Uani 1 1 d . . . . .
H25A H 0.463485 0.099488 0.621157 0.076 Uiso 1 1 calc R U . . .
C26A C 0.74295(19) 0.29911(17) 0.66573(18) 0.0657(12) Uani 1 1 d . . . . .
C27A C 0.75185(19) 0.26770(19) 0.63551(19) 0.0736(13) Uani 1 1 d D . . . .
C28A C 0.76131(18) 0.23107(15) 0.59752(15) 0.0735(18) Uani 0.855(5) 1 d DG U P
A 1
C29A C 0.79253(18) 0.24628(18) 0.56366(18) 0.120(3) Uani 0.855(5) 1 d G . P A 1
H29A H 0.807549 0.281921 0.564901 0.143 Uiso 0.855(5) 1 calc R U P A 1
N30A N 0.80178(18) 0.2094(2) 0.52799(16) 0.145(3) Uani 0.855(5) 1 d G . P A 1
C31A C 0.7798(2) 0.1572(2) 0.52618(16) 0.114(3) Uani 0.855(5) 1 d G U P A 1
H31A H 0.786136 0.131971 0.501797 0.137 Uiso 0.855(5) 1 calc R U P A 1
C32A C 0.7486(3) 0.14200(13) 0.56004(19) 0.114(3) Uani 0.855(5) 1 d G U P A 1
H32A H 0.733570 0.106357 0.558797 0.137 Uiso 0.855(5) 1 calc R U P A 1
C33A C 0.7393(2) 0.17892(16) 0.59571(16) 0.103(2) Uani 0.855(5) 1 d G U P A 1
H33A H 0.717993 0.168525 0.618849 0.124 Uiso 0.855(5) 1 calc R U P A 1
C28' C 0.7550(13) 0.2186(9) 0.6053(11) 0.088(7) Uiso 0.145(5) 1 d DG U P A 2
C29' C 0.7033(10) 0.1967(11) 0.5715(12) 0.119(10) Uiso 0.145(5) 1 d G U P A 2
H29C H 0.665799 0.211053 0.570580 0.143 Uiso 0.145(5) 1 calc R U P A 2
N30' N 0.7063(10) 0.1538(11) 0.5390(10) 0.131(9) Uiso 0.145(5) 1 d G U P A 2
C31' C 0.7611(12) 0.1329(9) 0.5404(10) 0.103(8) Uiso 0.145(5) 1 d G U P A 2
H31C H 0.763105 0.103559 0.518177 0.124 Uiso 0.145(5) 1 calc R U P A 2
C32' C 0.8128(10) 0.1547(9) 0.5742(10) 0.086(8) Uiso 0.145(5) 1 d G U P A 2
H32C H 0.850301 0.140403 0.575086 0.103 Uiso 0.145(5) 1 calc R U P A 2
C33' C 0.8098(10) 0.1976(9) 0.6066(9) 0.090(11) Uiso 0.145(5) 1 d G . P A 2
H33C H 0.845247 0.212572 0.629743 0.109 Uiso 0.145(5) 1 calc R U P A 2
C34A C 0.76107(18) 0.46630(16) 0.77198(16) 0.0554(10) Uani 1 1 d . . . . .
C35A C 0.78512(17) 0.50658(15) 0.79162(15) 0.0523(10) Uani 1 1 d . . . . .
C36A C 0.81381(16) 0.55448(14) 0.81721(14) 0.0469(9) Uani 1 1 d . . . . .
C37A C 0.79180(17) 0.58207(16) 0.85179(15) 0.0546(10) Uani 1 1 d . . . . .
H37A H 0.756766 0.568501 0.857344 0.066 Uiso 1 1 calc R U . . .
N38A N 0.81604(16) 0.62655(13) 0.87816(12) 0.0622(9) Uani 1 1 d . . . . .
C39A C 0.86569(19) 0.64417(15) 0.86975(15) 0.0597(11) Uani 1 1 d . . . . .
H39A H 0.884458 0.675330 0.888158 0.072 Uiso 1 1 calc R U . . .
C40A C 0.89075(17) 0.61986(15) 0.83623(15) 0.0552(10) Uani 1 1 d . . . . .
H40A H 0.925856 0.634317 0.831544 0.066 Uiso 1 1 calc R U . . .
C41A C 0.86537(17) 0.57463(14) 0.80930(15) 0.0521(10) Uani 1 1 d . . . . .
H41A H 0.882408 0.557338 0.785795 0.062 Uiso 1 1 calc R U . . .
C51A C 0.58273(14) 0.18579(12) 0.63285(13) 0.0370(8) Uani 1 1 d . . . . .
H51A H 0.581754 0.217928 0.651820 0.044 Uiso 1 1 calc R U . . .
C52A C 0.56415(15) 0.18727(12) 0.57833(13) 0.0389(8) Uani 1 1 d . . . . .
C53A C 0.56673(18) 0.13980(14) 0.55089(15) 0.0531(10) Uani 1 1 d . . . . .
H53A H 0.554886 0.140030 0.513604 0.064 Uiso 1 1 calc R U . . .
C54A C 0.58645(19) 0.09278(15) 0.57800(16) 0.0599(11) Uani 1 1 d . . . . .
H54A H 0.587957 0.060558 0.559307 0.072 Uiso 1 1 calc R U . . .
C55A C 0.60404(16) 0.09217(13) 0.63217(15) 0.0481(9) Uani 1 1 d . . . . .
H55A H 0.617325 0.059513 0.650575 0.058 Uiso 1 1 calc R U . . .
C56A C 0.60239(14) 0.13915(12) 0.65985(13) 0.0360(8) Uani 1 1 d . . . . .
O57A O 0.53701(12) 0.24054(9) 0.50032(10) 0.0579(7) Uani 1 1 d . . . . .
C57A C 0.54042(16) 0.23678(13) 0.54737(14) 0.0424(8) Uani 1 1 d . . . . .
N58A N 0.52366(14) 0.27700(11) 0.57233(8) 0.0504(8) Uani 1 1 d D . . . .
H58A H 0.5247(4) 0.2734(9) 0.60601(12) 0.058(11) Uiso 1 1 d D . . . .
C59A C 0.5007(2) 0.32754(14) 0.54548(15) 0.0642(12) Uani 1 1 d . . . . .
H59A H 0.463234 0.320707 0.516933 0.077 Uiso 1 1 calc R U . . .
H59B H 0.529741 0.343058 0.529785 0.077 Uiso 1 1 calc R U . . .
C60A C 0.4897(2) 0.36650(15) 0.58466(15) 0.0551(10) Uani 1 1 d . . . . .
C61A C 0.4360(2) 0.36721(14) 0.59366(15) 0.0612(11) Uani 1 1 d . . . . .
H61A H 0.404672 0.345222 0.572896 0.073 Uiso 1 1 calc R U . . .
C62A C 0.4265(2) 0.39959(15) 0.63271(16) 0.0631(12) Uani 1 1 d . . . . .
H62A H 0.388968 0.399208 0.638605 0.076 Uiso 1 1 calc R U . . .
C63A C 0.4715(2) 0.43240(13) 0.66303(14) 0.0524(10) Uani 1 1 d . . . . .
C64A C 0.5254(2) 0.43234(15) 0.65382(15) 0.0590(11) Uani 1 1 d . . . . .
H64A H 0.556477 0.454942 0.673953 0.071 Uiso 1 1 calc R U . . .
C65A C 0.5344(2) 0.39932(16) 0.61517(16) 0.0629(11) Uani 1 1 d . . . . .
H65A H 0.572076 0.399253 0.609553 0.075 Uiso 1 1 calc R U . . .
C66A C 0.46149(19) 0.46660(14) 0.70616(14) 0.0561(10) Uani 1 1 d . . . . .
H66A H 0.492197 0.495064 0.716338 0.067 Uiso 1 1 calc R U . . .
H66B H 0.422238 0.484346 0.693092 0.067 Uiso 1 1 calc R U . . .
N67A N 0.46395(12) 0.43381(9) 0.75178(11) 0.0470(7) Uani 1 1 d D . . . .
H67A H 0.4922(2) 0.40870(19) 0.7644(7) 0.066(12) Uiso 1 1 d D . . . .
O68A O 0.40976(12) 0.49142(9) 0.78379(10) 0.0578(7) Uani 1 1 d . . . . .
C68A C 0.43842(16) 0.44917(13) 0.78742(13) 0.0444(9) Uani 1 1 d . . . . .
C69A C 0.44387(15) 0.41173(12) 0.83286(13) 0.0404(8) Uani 1 1 d . . . . .
C70A C 0.44131(15) 0.35642(12) 0.82615(13) 0.0388(8) Uani 1 1 d . . . . .
H70A H 0.437935 0.341631 0.792646 0.047 Uiso 1 1 calc R U . . .
C71A C 0.44359(15) 0.32239(13) 0.86758(13) 0.0410(8) Uani 1 1 d . . . . .
C72A C 0.44766(16) 0.34451(13) 0.91608(14) 0.0457(9) Uani 1 1 d . . . . .
H72A H 0.448774 0.321615 0.944786 0.055 Uiso 1 1 calc R U . . .
C73A C 0.45009(17) 0.39973(15) 0.92276(14) 0.0523(10) Uani 1 1 d . . . . .
H73A H 0.452970 0.414634 0.956116 0.063 Uiso 1 1 calc R U . . .
C74A C 0.44835(16) 0.43348(14) 0.88131(14) 0.0482(9) Uani 1 1 d . . . . .
H74A H 0.450241 0.471438 0.886143 0.058 Uiso 1 1 calc R U . . .
C75A C 0.44003(15) 0.26278(14) 0.85732(14) 0.0409(8) Uani 1 1 d . . . . .
O75A O 0.41973(10) 0.24560(9) 0.81196(9) 0.0450(6) Uani 1 1 d . . . . .
N76A N 0.45900(12) 0.22989(10) 0.89883(9) 0.0448(7) Uani 1 1 d D . . . .
H76A H 0.4810(4) 0.2423(4) 0.93044(16) 0.048(10) Uiso 1 1 d D . . . .
C77A C 0.45876(18) 0.17152(13) 0.89055(14) 0.0499(9) Uani 1 1 d . . . . .
H77A H 0.419301 0.160673 0.866935 0.060 Uiso 1 1 calc R U . . .
H77B H 0.464990 0.153118 0.924627 0.060 Uiso 1 1 calc R U . . .
C78A C 0.50549(18) 0.15303(12) 0.86729(14) 0.0443(9) Uani 1 1 d . . . . .
C79A C 0.49041(17) 0.12875(12) 0.81843(14) 0.0465(9) Uani 1 1 d . . . . .
H79A H 0.449742 0.123790 0.799116 0.056 Uiso 1 1 calc R U . . .
C80A C 0.53383(17) 0.11149(13) 0.79714(13) 0.0442(9) Uani 1 1 d . . . . .
H80A H 0.522502 0.094708 0.763618 0.053 Uiso 1 1 calc R U . . .
C81A C 0.59270(17) 0.11844(12) 0.82401(14) 0.0437(9) Uani 1 1 d . . . . .
C82A C 0.60849(19) 0.14291(14) 0.87299(15) 0.0548(10) Uani 1 1 d . . . . .
H82A H 0.649195 0.148011 0.892096 0.066 Uiso 1 1 calc R U . . .
C83A C 0.5651(2) 0.15992(14) 0.89415(15) 0.0558(10) Uani 1 1 d . . . . .
H83A H 0.576541 0.176628 0.927716 0.067 Uiso 1 1 calc R U . . .
C84A C 0.64191(17) 0.09832(14) 0.80296(13) 0.0483(9) Uani 1 1 d . . . . .
H84A H 0.676948 0.122034 0.816391 0.058 Uiso 1 1 calc R U . . .
H84B H 0.653703 0.061604 0.816733 0.058 Uiso 1 1 calc R U . . .
N85A N 0.62507(12) 0.09686(9) 0.74604(10) 0.0426(7) Uani 1 1 d D . . . .
H85A H 0.6129(6) 0.06478(15) 0.7308(3) 0.040(9) Uiso 1 1 d D . . . .
O86A O 0.63628(10) 0.18651(8) 0.74082(9) 0.0451(6) Uani 1 1 d . . . . .
C86A C 0.62297(14) 0.14247(13) 0.71886(13) 0.0379(8) Uani 1 1 d . . . . .
C1B C 0.89267(15) 0.23593(14) 0.78911(13) 0.0425(8) Uani 1 1 d . . . . .
C2B C 0.86774(16) 0.19187(14) 0.75831(14) 0.0489(9) Uani 1 1 d . . . . .
H2B H 0.889012 0.174665 0.738031 0.059 Uiso 1 1 calc R U . . .
C3B C 0.81208(16) 0.17235(14) 0.75655(14) 0.0489(9) Uani 1 1 d . . . . .
C4B C 0.77977(16) 0.19958(15) 0.78434(15) 0.0534(10) Uani 1 1 d . . . . .
H4B H 0.740937 0.187735 0.781993 0.064 Uiso 1 1 calc R U . . .
C5B C 0.80407(16) 0.24395(15) 0.81547(14) 0.0492(9) Uani 1 1 d . . . . .
C6B C 0.86053(16) 0.26170(14) 0.81832(13) 0.0467(9) Uani 1 1 d . . . . .
H6B H 0.877521 0.291440 0.840151 0.056 Uiso 1 1 calc R U . . .
O7B O 0.98587(11) 0.27180(11) 0.83794(10) 0.0595(7) Uani 1 1 d . . . . .
C7B C 0.95396(15) 0.25280(13) 0.79581(13) 0.0404(8) Uani 1 1 d . . . . .
N8B N 0.97472(11) 0.24511(11) 0.75542(9) 0.0426(7) Uani 1 1 d D . . . .
H8B H 0.9490(3) 0.2432(11) 0.72270(15) 0.043(10) Uiso 1 1 d D . . . .
C9B C 1.03711(15) 0.25358(14) 0.76052(14) 0.0479(9) Uani 1 1 d . . . . .
H9C H 1.053412 0.281818 0.787215 0.058 Uiso 1 1 calc R U . . .
H9D H 1.040314 0.266708 0.726620 0.058 Uiso 1 1 calc R U . . .
O10B O 1.05358(11) 0.15825(10) 0.76107(10) 0.0565(7) Uani 1 1 d . . . . .
C10B C 1.07347(17) 0.20329(15) 0.77605(14) 0.0466(9) Uani 1 1 d . . . . .
N11B N 1.12938(13) 0.21139(9) 0.80528(12) 0.0504(8) Uani 1 1 d D . . . .
H11B H 1.1418(7) 0.24390(15) 0.8193(4) 0.093(15) Uiso 1 1 d D . . . .
C12B C 1.17267(16) 0.16805(14) 0.82085(15) 0.0536(10) Uani 1 1 d . . . . .
H12C H 1.167321 0.142802 0.791133 0.064 Uiso 1 1 calc R U . . .
H12D H 1.166288 0.147812 0.850475 0.064 Uiso 1 1 calc R U . . .
C13B C 1.23627(16) 0.19094(15) 0.83749(15) 0.0537(10) Uani 1 1 d . . . . .
H13B H 1.239547 0.215821 0.867618 0.064 Uiso 1 1 calc R U . . .
C14B C 1.28021(17) 0.14498(16) 0.85890(16) 0.0550(10) Uani 1 1 d . . . . .
C15B C 1.31217(19) 0.14233(17) 0.91142(17) 0.0635(11) Uani 1 1 d . . . . .
H15B H 1.307112 0.169875 0.934275 0.076 Uiso 1 1 calc R U . . .
C16B C 1.3515(2) 0.10066(19) 0.93195(19) 0.0743(13) Uani 1 1 d . . . . .
H16B H 1.373058 0.099773 0.968346 0.089 Uiso 1 1 calc R U . . .
C17B C 1.3591(2) 0.06071(18) 0.8992(2) 0.0739(13) Uani 1 1 d . . . . .
H17B H 1.386022 0.032053 0.912778 0.089 Uiso 1 1 calc R U . . .
C18B C 1.3275(2) 0.06224(19) 0.8467(2) 0.0802(14) Uani 1 1 d . . . . .
H18B H 1.332407 0.034427 0.823997 0.096 Uiso 1 1 calc R U . . .
C19B C 1.2889(2) 0.10394(18) 0.82689(18) 0.0756(13) Uani 1 1 d . . . . .
H19B H 1.267675 0.104687 0.790435 0.091 Uiso 1 1 calc R U . . .
C20B C 1.24941(16) 0.22399(14) 0.79566(15) 0.0489(9) Uani 1 1 d . . . . .
C21B C 1.27697(17) 0.27442(16) 0.80750(18) 0.0636(11) Uani 1 1 d . . . . .
H21B H 1.286869 0.287907 0.842344 0.076 Uiso 1 1 calc R U . . .
C22B C 1.29008(19) 0.30512(16) 0.7689(2) 0.0733(14) Uani 1 1 d . . . . .
H22B H 1.309097 0.339058 0.777864 0.088 Uiso 1 1 calc R U . . .
C23B C 1.2758(2) 0.28688(17) 0.7184(2) 0.0700(12) Uani 1 1 d . . . . .
H23B H 1.285241 0.307980 0.692456 0.084 Uiso 1 1 calc R U . . .
C24B C 1.2482(2) 0.23850(17) 0.70523(18) 0.0681(12) Uani 1 1 d . . . . .
H24B H 1.237769 0.225853 0.670067 0.082 Uiso 1 1 calc R U . . .
C25B C 1.23541(19) 0.20762(15) 0.74386(17) 0.0612(11) Uani 1 1 d . . . . .
H25B H 1.216218 0.173860 0.734172 0.073 Uiso 1 1 calc R U . . .
C26B C 0.78987(17) 0.12437(17) 0.72710(16) 0.0563(10) Uani 1 1 d . . . . .
C27B C 0.77474(17) 0.08280(17) 0.70445(16) 0.0564(10) Uani 1 1 d . . . . .
C28B C 0.75784(16) 0.03282(15) 0.67773(15) 0.0507(9) Uani 1 1 d . . . . .
C29B C 0.77826(19) 0.01914(18) 0.63575(17) 0.0677(12) Uani 1 1 d . . . . .
H29B H 0.803586 0.043965 0.626143 0.081 Uiso 1 1 calc R U . . .
N30B N 0.7647(2) -0.02602(18) 0.60857(15) 0.0855(12) Uani 1 1 d . . . . .
C31B C 0.7274(2) -0.0593(2) 0.6221(2) 0.0867(16) Uani 1 1 d . . . . .
H31B H 0.715916 -0.091640 0.602635 0.104 Uiso 1 1 calc R U . . .
C32B C 0.7050(2) -0.04938(18) 0.6623(2) 0.0797(14) Uani 1 1 d . . . . .
H32B H 0.679177 -0.074694 0.670486 0.096 Uiso 1 1 calc R U . . .
C33B C 0.71976(17) -0.00315(16) 0.69047(17) 0.0609(11) Uani 1 1 d . . . . .
H33B H 0.704256 0.004378 0.718418 0.073 Uiso 1 1 calc R U . . .
C34B C 0.76923(17) 0.27092(16) 0.84298(16) 0.0568(10) Uani 1 1 d . . . . .
C35B C 0.73759(18) 0.29156(16) 0.86427(16) 0.0566(10) Uani 1 1 d . . . . .
C36B C 0.69645(17) 0.31738(16) 0.88600(14) 0.0531(10) Uani 1 1 d . . . . .
C37B C 0.6953(2) 0.37248(17) 0.89149(16) 0.0644(11) Uani 1 1 d . . . . .
H37B H 0.724811 0.393013 0.882976 0.077 Uiso 1 1 calc R U . . .
N38B N 0.6555(2) 0.39900(15) 0.90794(16) 0.0828(12) Uani 1 1 d . . . . .
C39B C 0.6152(2) 0.3699(2) 0.91983(19) 0.0838(14) Uani 1 1 d . . . . .
H39B H 0.585714 0.388273 0.930484 0.101 Uiso 1 1 calc R U . . .
C40B C 0.6129(2) 0.3156(2) 0.9179(2) 0.0900(16) Uani 1 1 d . . . . .
H40B H 0.584317 0.296372 0.929055 0.108 Uiso 1 1 calc R U . . .
C41B C 0.6533(2) 0.28853(18) 0.89929(19) 0.0745(13) Uani 1 1 d . . . . .
H41B H 0.651449 0.250427 0.895674 0.089 Uiso 1 1 calc R U . . .
C51B C 0.94808(16) 0.13383(14) 0.65167(14) 0.0488(9) Uani 1 1 d . . . . .
H51B H 0.946661 0.151172 0.682860 0.059 Uiso 1 1 calc R U . . .
C52B C 0.94987(16) 0.07820(14) 0.65043(15) 0.0484(9) Uani 1 1 d . . . . .
C53B C 0.95071(19) 0.05356(16) 0.60406(17) 0.0643(11) Uani 1 1 d . . . . .
H53B H 0.951521 0.015353 0.602049 0.077 Uiso 1 1 calc R U . . .
C54B C 0.9504(2) 0.08427(16) 0.56074(17) 0.0741(14) Uani 1 1 d . . . . .
H54B H 0.950713 0.066936 0.529221 0.089 Uiso 1 1 calc R U . . .
C55B C 0.9496(2) 0.14039(16) 0.56309(16) 0.0667(12) Uani 1 1 d . . . . .
H55B H 0.949895 0.161331 0.533506 0.080 Uiso 1 1 calc R U . . .
C56B C 0.94827(17) 0.16522(14) 0.60883(14) 0.0505(9) Uani 1 1 d . . . . .
C57B C 0.94958(17) 0.04434(15) 0.69600(15) 0.0533(10) Uani 1 1 d . . . . .
O57B O 0.92909(13) -0.00146(10) 0.68967(11) 0.0706(8) Uani 1 1 d . . . . .
N58B N 0.97128(13) 0.06680(9) 0.74313(13) 0.0584(9) Uani 1 1 d D . . . .
H58B H 0.9926(2) 0.09743(14) 0.7477(13) 0.064(11) Uiso 1 1 d D . . . .
C59B C 0.9717(2) 0.03812(16) 0.79146(16) 0.0775(14) Uani 1 1 d . . . . .
H59C H 1.006477 0.013752 0.802599 0.093 Uiso 1 1 calc R U . . .
H59D H 0.935379 0.016017 0.784669 0.093 Uiso 1 1 calc R U . . .
C60B C 0.9747(2) 0.07849(15) 0.83454(16) 0.0621(11) Uani 1 1 d . . . . .
C61B C 1.0272(2) 0.1028(2) 0.86105(19) 0.0866(15) Uani 1 1 d . . . . .
H61B H 1.062279 0.093743 0.852940 0.104 Uiso 1 1 calc R U . . .
C62B C 1.0295(2) 0.1412(2) 0.90037(19) 0.0884(16) Uani 1 1 d . . . . .
H62B H 1.066307 0.157756 0.918608 0.106 Uiso 1 1 calc R U . . .
C63B C 0.9800(2) 0.15498(16) 0.91255(16) 0.0665(12) Uani 1 1 d . . . . .
C64B C 0.9277(2) 0.13054(17) 0.88619(18) 0.0717(12) Uani 1 1 d . . . . .
H64B H 0.892643 0.139237 0.894533 0.086 Uiso 1 1 calc R U . . .
C65B C 0.9254(2) 0.09322(16) 0.84743(17) 0.0740(13) Uani 1 1 d . . . . .
H65B H 0.888399 0.077229 0.829080 0.089 Uiso 1 1 calc R U . . .
C66B C 0.9842(2) 0.19657(16) 0.95527(17) 0.0777(14) Uani 1 1 d . . . . .
H66C H 0.943903 0.205447 0.956443 0.093 Uiso 1 1 calc R U . . .
H66D H 1.007253 0.181588 0.989827 0.093 Uiso 1 1 calc R U . . .
N67B N 1.01300(16) 0.24529(12) 0.94470(9) 0.0649(10) Uani 1 1 d D . . . .
H67B H 1.0068(8) 0.2560(4) 0.91132(13) 0.082(14) Uiso 1 1 d D . . . .
O68B O 1.04544(13) 0.27421(10) 1.02887(10) 0.0656(8) Uani 1 1 d . . . . .
C68B C 1.04205(18) 0.27952(14) 0.98228(15) 0.0523(10) Uani 1 1 d . . . . .
C69B C 1.07106(16) 0.32615(13) 0.96417(13) 0.0444(9) Uani 1 1 d . . . . .
C70B C 1.09265(15) 0.32180(13) 0.92181(13) 0.0401(8) Uani 1 1 d . . . . .
H70B H 1.090544 0.288106 0.904499 0.048 Uiso 1 1 calc R U . . .
C71B C 1.11717(14) 0.36567(12) 0.90435(12) 0.0366(8) Uani 1 1 d . . . . .
C72B C 1.12157(15) 0.41483(13) 0.93068(13) 0.0446(9) Uani 1 1 d . . . . .
H72B H 1.137982 0.445418 0.918938 0.053 Uiso 1 1 calc R U . . .
C73B C 1.10176(17) 0.41863(14) 0.97418(14) 0.0513(10) Uani 1 1 d . . . . .
H73B H 1.105466 0.451760 0.992686 0.062 Uiso 1 1 calc R U . . .
C74B C 1.07677(17) 0.37471(14) 0.99069(14) 0.0503(9) Uani 1 1 d . . . . .
H74B H 1.063354 0.377775 1.020483 0.060 Uiso 1 1 calc R U . . .
C75B C 1.13847(15) 0.35785(13) 0.85783(13) 0.0400(8) Uani 1 1 d . . . . .
O75B O 1.16146(10) 0.31465(9) 0.85110(9) 0.0452(6) Uani 1 1 d . . . . .
N76B N 1.13006(12) 0.39867(9) 0.82388(11) 0.0443(7) Uani 1 1 d D . . . .
H76B H 1.1162(3) 0.43093(15) 0.8301(4) 0.051(10) Uiso 1 1 d D . . . .
C77B C 1.14878(17) 0.39560(14) 0.77634(14) 0.0507(10) Uani 1 1 d . . . . .
H77C H 1.184103 0.372018 0.783657 0.061 Uiso 1 1 calc R U . . .
H77D H 1.160577 0.432034 0.768270 0.061 Uiso 1 1 calc R U . . .
C78B C 1.10116(17) 0.37420(12) 0.72860(14) 0.0442(9) Uani 1 1 d . . . . .
C79B C 1.11507(19) 0.33894(14) 0.69386(17) 0.0569(11) Uani 1 1 d . . . . .
H79B H 1.155007 0.327656 0.700475 0.068 Uiso 1 1 calc R U . . .
C80B C 1.0721(2) 0.32013(15) 0.65012(16) 0.0577(11) Uani 1 1 d . . . . .
H80B H 1.082976 0.296079 0.627099 0.069 Uiso 1 1 calc R U . . .
C81B C 1.0136(2) 0.33530(14) 0.63888(14) 0.0534(10) Uani 1 1 d . . . . .
C82B C 0.99952(19) 0.37001(14) 0.67362(14) 0.0557(10) Uani 1 1 d . . . . .
H82B H 0.959469 0.380856 0.667205 0.067 Uiso 1 1 calc R U . . .
C83B C 1.04276(18) 0.38916(14) 0.71750(14) 0.0511(10) Uani 1 1 d . . . . .
H83B H 1.031857 0.413210 0.740516 0.061 Uiso 1 1 calc R U . . .
C84B C 0.9663(2) 0.31526(14) 0.59079(15) 0.0643(12) Uani 1 1 d . . . . .
H84C H 0.927049 0.326813 0.592661 0.077 Uiso 1 1 calc R U . . .
H84D H 0.972197 0.332189 0.559332 0.077 Uiso 1 1 calc R U . . .
N85B N 0.96616(13) 0.25642(11) 0.58472(10) 0.0620(9) Uani 1 1 d D . . . .
H85B H 0.9845(2) 0.2442(4) 0.56221(15) 0.071(13) Uiso 1 1 d D . . . .
C86B C 0.94497(18) 0.22491(15) 0.61525(14) 0.0550(10) Uani 1 1 d . . . . .
O86B O 0.92336(13) 0.24457(10) 0.64732(10) 0.0617(7) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Cl Cl 0.1484 0.1585 '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
C6A C1A C2A 120.0(3) . . ?
C6A C1A C7A 118.5(3) . . ?
C2A C1A C7A 121.6(3) . . ?
C1A C2A C3A 121.5(3) . . ?
C2A C3A C4A 118.6(3) . . ?
C2A C3A C26A 119.0(3) . . ?
C4A C3A C26A 122.4(3) . . ?
C3A C4A C5A 120.3(3) . . ?
C6A C5A C4A 119.3(3) . . ?
C6A C5A C34A 119.2(3) . . ?
C4A C5A C34A 121.5(3) . . ?
C1A C6A C5A 120.2(3) . . ?
O7A C7A N8A 123.1(3) . . ?
O7A C7A C1A 120.8(3) . . ?
N8A C7A C1A 116.0(3) . . ?
C7A N8A C9A 121.5(3) . . ?
N8A C9A C10A 111.2(3) . . ?
O10A C10A N11A 122.9(3) . . ?
O10A C10A C9A 120.9(3) . . ?
N11A C10A C9A 116.1(3) . . ?
C10A N11A C12A 121.1(2) . . ?
N11A C12A C13A 113.4(3) . . ?
C20A C13A C14A 111.8(3) . . ?
C20A C13A C12A 114.9(3) . . ?
C14A C13A C12A 109.2(3) . . ?
C15A C14A C19A 118.4(3) . . ?
C15A C14A C13A 121.8(3) . . ?
C19A C14A C13A 119.8(3) . . ?
C14A C15A C16A 120.9(3) . . ?
C17A C16A C15A 120.2(4) . . ?
C16A C17A C18A 119.7(4) . . ?
C17A C18A C19A 120.2(4) . . ?
C14A C19A C18A 120.6(4) . . ?
C21A C20A C25A 118.4(3) . . ?
C21A C20A C13A 123.6(3) . . ?
C25A C20A C13A 117.8(3) . . ?
C20A C21A C22A 120.2(4) . . ?
C23A C22A C21A 119.7(4) . . ?
C24A C23A C22A 120.1(4) . . ?
C23A C24A C25A 120.5(5) . . ?
C24A C25A C20A 120.9(4) . . ?
C27A C26A C3A 172.1(4) . . ?
C26A C27A C28A 177.9(5) . . ?
C26A C27A C28' 164.5(13) . . ?
C29A C28A C33A 120.0 . . ?
C29A C28A C27A 121.6(3) . . ?
C33A C28A C27A 118.4(3) . . ?
C28A C29A N30A 120.0 . . ?
C31A N30A C29A 120.0 . . ?
C32A C31A N30A 120.0 . . ?
C33A C32A C31A 120.0 . . ?
C32A C33A C28A 120.0 . . ?
C29' C28' C33' 120.0 . . ?
C29' C28' C27A 119.6(18) . . ?
C33' C28' C27A 120.1(18) . . ?
N30' C29' C28' 120.0 . . ?
C31' N30' C29' 120.0 . . ?
N30' C31' C32' 120.0 . . ?
C33' C32' C31' 120.0 . . ?
C32' C33' C28' 120.0 . . ?
C35A C34A C5A 176.6(4) . . ?
C34A C35A C36A 177.8(4) . . ?
C37A C36A C41A 117.2(3) . . ?
C37A C36A C35A 120.7(3) . . ?
C41A C36A C35A 122.1(3) . . ?
N38A C37A C36A 125.0(3) . . ?
C39A N38A C37A 115.8(3) . . ?
N38A C39A C40A 123.6(3) . . ?
C39A C40A C41A 120.0(4) . . ?
C40A C41A C36A 118.4(3) . . ?
C56A C51A C52A 121.6(3) . . ?
C51A C52A C53A 118.6(3) . . ?
C51A C52A C57A 123.3(3) . . ?
C53A C52A C57A 118.1(3) . . ?
C54A C53A C52A 119.9(3) . . ?
C53A C54A C55A 120.4(3) . . ?
C54A C55A C56A 120.2(3) . . ?
C51A C56A C55A 119.3(3) . . ?
C51A C56A C86A 117.1(3) . . ?
C55A C56A C86A 123.6(3) . . ?
O57A C57A N58A 121.3(3) . . ?
O57A C57A C52A 121.4(3) . . ?
N58A C57A C52A 117.3(3) . . ?
C57A N58A C59A 121.3(3) . . ?
N58A C59A C60A 109.0(3) . . ?
C61A C60A C65A 118.2(4) . . ?
C61A C60A C59A 120.2(4) . . ?
C65A C60A C59A 121.4(4) . . ?
C60A C61A C62A 121.2(4) . . ?
C63A C62A C61A 120.2(4) . . ?
C64A C63A C62A 119.0(3) . . ?
C64A C63A C66A 121.0(4) . . ?
C62A C63A C66A 120.1(4) . . ?
C63A C64A C65A 120.2(4) . . ?
C60A C65A C64A 121.3(4) . . ?
N67A C66A C63A 110.7(3) . . ?
C68A N67A C66A 122.2(3) . . ?
O68A C68A N67A 123.1(3) . . ?
O68A C68A C69A 119.6(3) . . ?
N67A C68A C69A 117.3(3) . . ?
C74A C69A C70A 119.9(3) . . ?
C74A C69A C68A 118.8(3) . . ?
C70A C69A C68A 121.2(3) . . ?
C71A C70A C69A 120.8(3) . . ?
C70A C71A C72A 119.0(3) . . ?
C70A C71A C75A 117.9(3) . . ?
C72A C71A C75A 123.0(3) . . ?
C73A C72A C71A 120.2(3) . . ?
C72A C73A C74A 120.5(3) . . ?
C69A C74A C73A 119.6(3) . . ?
O75A C75A N76A 122.3(3) . . ?
O75A C75A C71A 120.2(3) . . ?
N76A C75A C71A 117.6(3) . . ?
C75A N76A C77A 119.5(3) . . ?
N76A C77A C78A 113.3(3) . . ?
C79A C78A C83A 117.9(3) . . ?
C79A C78A C77A 121.3(4) . . ?
C83A C78A C77A 120.8(3) . . ?
C78A C79A C80A 121.1(4) . . ?
C81A C80A C79A 120.6(3) . . ?
C80A C81A C82A 118.9(3) . . ?
C80A C81A C84A 122.4(3) . . ?
C82A C81A C84A 118.6(3) . . ?
C83A C82A C81A 120.3(4) . . ?
C78A C83A C82A 121.2(4) . . ?
N85A C84A C81A 113.8(3) . . ?
C86A N85A C84A 120.1(3) . . ?
O86A C86A N85A 121.9(3) . . ?
O86A C86A C56A 120.0(3) . . ?
N85A C86A C56A 118.1(3) . . ?
C2B C1B C6B 119.1(3) . . ?
C2B C1B C7B 121.3(3) . . ?
C6B C1B C7B 119.3(3) . . ?
C1B C2B C3B 121.2(3) . . ?
C2B C3B C4B 119.0(3) . . ?
C2B C3B C26B 119.3(3) . . ?
C4B C3B C26B 121.7(3) . . ?
C5B C4B C3B 120.5(3) . . ?
C6B C5B C4B 119.7(3) . . ?
C6B C5B C34B 121.6(3) . . ?
C4B C5B C34B 118.7(3) . . ?
C5B C6B C1B 120.4(3) . . ?
O7B C7B N8B 121.2(3) . . ?
O7B C7B C1B 121.3(3) . . ?
N8B C7B C1B 117.4(3) . . ?
C7B N8B C9B 121.5(3) . . ?
N8B C9B C10B 112.6(3) . . ?
O10B C10B N11B 122.7(3) . . ?
O10B C10B C9B 122.4(3) . . ?
N11B C10B C9B 114.8(3) . . ?
C10B N11B C12B 122.9(3) . . ?
N11B C12B C13B 110.5(3) . . ?
C20B C13B C14B 114.4(3) . . ?
C20B C13B C12B 113.4(3) . . ?
C14B C13B C12B 108.9(3) . . ?
C15B C14B C19B 117.1(4) . . ?
C15B C14B C13B 120.9(4) . . ?
C19B C14B C13B 122.0(4) . . ?
C14B C15B C16B 122.0(4) . . ?
C17B C16B C15B 119.3(4) . . ?
C16B C17B C18B 119.9(4) . . ?
C17B C18B C19B 120.1(4) . . ?
C18B C19B C14B 121.6(4) . . ?
C25B C20B C21B 116.0(4) . . ?
C25B C20B C13B 123.3(3) . . ?
C21B C20B C13B 120.7(4) . . ?
C22B C21B C20B 121.0(4) . . ?
C23B C22B C21B 120.7(4) . . ?
C24B C23B C22B 120.0(4) . . ?
C23B C24B C25B 119.4(4) . . ?
C20B C25B C24B 122.9(4) . . ?
C27B C26B C3B 175.7(4) . . ?
C26B C27B C28B 178.9(5) . . ?
C33B C28B C29B 117.2(4) . . ?
C33B C28B C27B 122.6(4) . . ?
C29B C28B C27B 120.1(4) . . ?
N30B C29B C28B 124.3(4) . . ?
C29B N30B C31B 116.2(4) . . ?
N30B C31B C32B 123.7(4) . . ?
C33B C32B C31B 119.7(5) . . ?
C32B C33B C28B 118.8(4) . . ?
C35B C34B C5B 176.3(4) . . ?
C34B C35B C36B 175.6(5) . . ?
C37B C36B C41B 116.4(3) . . ?
C37B C36B C35B 121.8(4) . . ?
C41B C36B C35B 121.6(4) . . ?
N38B C37B C36B 124.5(4) . . ?
C39B N38B C37B 116.8(4) . . ?
N38B C39B C40B 124.3(4) . . ?
C39B C40B C41B 118.3(4) . . ?
C36B C41B C40B 119.5(4) . . ?
C52B C51B C56B 122.2(3) . . ?
C51B C52B C53B 118.0(3) . . ?
C51B C52B C57B 122.5(3) . . ?
C53B C52B C57B 119.4(3) . . ?
C54B C53B C52B 120.6(3) . . ?
C53B C54B C55B 120.5(3) . . ?
C56B C55B C54B 119.4(4) . . ?
C55B C56B C51B 119.4(3) . . ?
C55B C56B C86B 124.1(3) . . ?
C51B C56B C86B 116.5(3) . . ?
O57B C57B N58B 122.7(3) . . ?
O57B C57B C52B 120.9(3) . . ?
N58B C57B C52B 116.4(3) . . ?
C57B N58B C59B 121.8(3) . . ?
N58B C59B C60B 109.7(3) . . ?
C65B C60B C61B 117.5(4) . . ?
C65B C60B C59B 122.0(4) . . ?
C61B C60B C59B 120.5(5) . . ?
C60B C61B C62B 120.3(5) . . ?
C63B C62B C61B 120.9(4) . . ?
C62B C63B C64B 118.7(4) . . ?
C62B C63B C66B 119.5(4) . . ?
C64B C63B C66B 121.8(4) . . ?
C63B C64B C65B 120.3(5) . . ?
C60B C65B C64B 122.3(4) . . ?
N67B C66B C63B 109.9(3) . . ?
C68B N67B C66B 123.0(3) . . ?
O68B C68B N67B 123.5(3) . . ?
O68B C68B C69B 121.2(3) . . ?
N67B C68B C69B 115.3(3) . . ?
C74B C69B C70B 119.1(3) . . ?
C74B C69B C68B 119.1(3) . . ?
C70B C69B C68B 121.8(3) . . ?
C71B C70B C69B 121.1(3) . . ?
C70B C71B C72B 119.3(3) . . ?
C70B C71B C75B 117.8(3) . . ?
C72B C71B C75B 122.9(3) . . ?
C73B C72B C71B 119.4(3) . . ?
C74B C73B C72B 120.5(3) . . ?
C73B C74B C69B 120.5(3) . . ?
O75B C75B N76B 122.4(3) . . ?
O75B C75B C71B 120.7(3) . . ?
N76B C75B C71B 116.9(3) . . ?
C75B N76B C77B 121.9(3) . . ?
N76B C77B C78B 113.7(3) . . ?
C83B C78B C79B 117.3(4) . . ?
C83B C78B C77B 121.6(3) . . ?
C79B C78B C77B 121.1(4) . . ?
C80B C79B C78B 121.2(4) . . ?
C79B C80B C81B 121.5(3) . . ?
C80B C81B C82B 117.4(4) . . ?
C80B C81B C84B 121.9(3) . . ?
C82B C81B C84B 120.6(4) . . ?
C83B C82B C81B 121.0(4) . . ?
C78B C83B C82B 121.5(3) . . ?
N85B C84B C81B 113.5(3) . . ?
C86B N85B C84B 120.1(3) . . ?
O86B C86B N85B 120.9(3) . . ?
O86B C86B C56B 121.4(3) . . ?
N85B C86B C56B 117.7(3) . . ?
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
C1A C6A 1.379(4) . ?
C1A C2A 1.380(5) . ?
C1A C7A 1.506(5) . ?
C2A C3A 1.388(5) . ?
C3A C4A 1.398(5) . ?
C3A C26A 1.438(6) . ?
C4A C5A 1.403(5) . ?
C5A C6A 1.396(5) . ?
C5A C34A 1.450(5) . ?
O7A C7A 1.236(4) . ?
C7A N8A 1.334(4) . ?
N8A C9A 1.437(4) . ?
C9A C10A 1.526(4) . ?
C10A O10A 1.235(3) . ?
C10A N11A 1.325(4) . ?
N11A C12A 1.462(4) . ?
C12A C13A 1.537(4) . ?
C13A C20A 1.518(4) . ?
C13A C14A 1.521(4) . ?
C14A C15A 1.385(5) . ?
C14A C19A 1.390(5) . ?
C15A C16A 1.392(5) . ?
C16A C17A 1.371(5) . ?
C17A C18A 1.381(6) . ?
C18A C19A 1.392(5) . ?
C20A C21A 1.373(5) . ?
C20A C25A 1.391(5) . ?
C21A C22A 1.410(6) . ?
C22A C23A 1.371(7) . ?
C23A C24A 1.357(7) . ?
C24A C25A 1.376(6) . ?
C26A C27A 1.189(5) . ?
C27A C28A 1.434(5) . ?
C27A C28' 1.478(15) . ?
C28A C29A 1.3900 . ?
C28A C33A 1.3900 . ?
C29A N30A 1.3900 . ?
N30A C31A 1.3900 . ?
C31A C32A 1.3900 . ?
C32A C33A 1.3900 . ?
C28' C29' 1.3900 . ?
C28' C33' 1.3900 . ?
C29' N30' 1.3900 . ?
N30' C31' 1.3900 . ?
C31' C32' 1.3900 . ?
C32' C33' 1.3900 . ?
C34A C35A 1.189(5) . ?
C35A C36A 1.434(5) . ?
C36A C37A 1.379(5) . ?
C36A C41A 1.397(5) . ?
C37A N38A 1.340(5) . ?
N38A C39A 1.339(5) . ?
C39A C40A 1.362(5) . ?
C40A C41A 1.368(5) . ?
C51A C56A 1.367(4) . ?
C51A C52A 1.389(4) . ?
C52A C53A 1.400(4) . ?
C52A C57A 1.491(5) . ?
C53A C54A 1.377(5) . ?
C54A C55A 1.380(5) . ?
C55A C56A 1.389(4) . ?
C56A C86A 1.505(4) . ?
O57A C57A 1.242(4) . ?
C57A N58A 1.329(4) . ?
N58A C59A 1.464(4) . ?
C59A C60A 1.508(5) . ?
C60A C61A 1.368(5) . ?
C60A C65A 1.385(6) . ?
C61A C62A 1.393(5) . ?
C62A C63A 1.388(6) . ?
C63A C64A 1.373(5) . ?
C63A C66A 1.511(5) . ?
C64A C65A 1.389(5) . ?
C66A N67A 1.454(4) . ?
N67A C68A 1.336(4) . ?
O68A C68A 1.237(4) . ?
C68A C69A 1.505(5) . ?
C69A C74A 1.379(4) . ?
C69A C70A 1.383(4) . ?
C70A C71A 1.383(4) . ?
C71A C72A 1.386(4) . ?
C71A C75A 1.502(5) . ?
C72A C73A 1.381(5) . ?
C73A C74A 1.381(5) . ?
C75A O75A 1.236(4) . ?
C75A N76A 1.339(4) . ?
N76A C77A 1.465(4) . ?
C77A C78A 1.502(5) . ?
C78A C79A 1.383(5) . ?
C78A C83A 1.383(5) . ?
C79A C80A 1.391(5) . ?
C80A C81A 1.368(5) . ?
C81A C82A 1.388(5) . ?
C81A C84A 1.529(5) . ?
C82A C83A 1.386(5) . ?
C84A N85A 1.452(4) . ?
N85A C86A 1.338(4) . ?
O86A C86A 1.235(4) . ?
C1B C2B 1.387(5) . ?
C1B C6B 1.405(5) . ?
C1B C7B 1.469(5) . ?
C2B C3B 1.393(5) . ?
C3B C4B 1.397(5) . ?
C3B C26B 1.435(5) . ?
C4B C5B 1.393(5) . ?
C5B C6B 1.389(5) . ?
C5B C34B 1.433(5) . ?
O7B C7B 1.240(4) . ?
C7B N8B 1.335(4) . ?
N8B C9B 1.458(4) . ?
C9B C10B 1.500(5) . ?
O10B C10B 1.231(4) . ?
C10B N11B 1.329(4) . ?
N11B C12B 1.455(4) . ?
C12B C13B 1.542(5) . ?
C13B C20B 1.498(5) . ?
C13B C14B 1.531(5) . ?
C14B C15B 1.377(5) . ?
C14B C19B 1.388(5) . ?
C15B C16B 1.387(6) . ?
C16B C17B 1.372(6) . ?
C17B C18B 1.373(6) . ?
C18B C19B 1.374(6) . ?
C20B C25B 1.384(5) . ?
C20B C21B 1.402(5) . ?
C21B C22B 1.395(6) . ?
C22B C23B 1.367(6) . ?
C23B C24B 1.360(6) . ?
C24B C25B 1.395(5) . ?
C26B C27B 1.194(5) . ?
C27B C28B 1.426(5) . ?
C28B C33B 1.386(5) . ?
C28B C29B 1.398(5) . ?
C29B N30B 1.321(5) . ?
N30B C31B 1.340(6) . ?
C31B C32B 1.361(7) . ?
C32B C33B 1.358(6) . ?
C34B C35B 1.190(5) . ?
C35B C36B 1.433(5) . ?
C36B C37B 1.376(5) . ?
C36B C41B 1.383(5) . ?
C37B N38B 1.333(5) . ?
N38B C39B 1.313(6) . ?
C39B C40B 1.349(6) . ?
C40B C41B 1.383(6) . ?
C51B C52B 1.382(5) . ?
C51B C56B 1.389(5) . ?
C52B C53B 1.390(5) . ?
C52B C57B 1.484(5) . ?
C53B C54B 1.387(5) . ?
C54B C55B 1.394(5) . ?
C55B C56B 1.381(5) . ?
C56B C86B 1.496(5) . ?
C57B O57B 1.227(4) . ?
C57B N58B 1.329(4) . ?
N58B C59B 1.475(5) . ?
C59B C60B 1.513(6) . ?
C60B C65B 1.366(6) . ?
C60B C61B 1.367(6) . ?
C61B C62B 1.409(6) . ?
C62B C63B 1.357(6) . ?
C63B C64B 1.364(6) . ?
C63B C66B 1.521(6) . ?
C64B C65B 1.380(6) . ?
C66B N67B 1.459(4) . ?
N67B C68B 1.334(4) . ?
O68B C68B 1.233(4) . ?
C68B C69B 1.502(5) . ?
C69B C74B 1.384(5) . ?
C69B C70B 1.387(5) . ?
C70B C71B 1.382(4) . ?
C71B C72B 1.397(4) . ?
C71B C75B 1.496(5) . ?
C72B C73B 1.389(5) . ?
C73B C74B 1.378(5) . ?
C75B O75B 1.241(4) . ?
C75B N76B 1.334(4) . ?
N76B C77B 1.476(4) . ?
C77B C78B 1.515(5) . ?
C78B C83B 1.374(5) . ?
C78B C79B 1.390(5) . ?
C79B C80B 1.374(6) . ?
C80B C81B 1.376(5) . ?
C81B C82B 1.384(5) . ?
C81B C84B 1.506(5) . ?
C82B C83B 1.382(5) . ?
C84B N85B 1.469(4) . ?
N85B C86B 1.337(5) . ?
C86B O86B 1.230(4) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N8A H8A O86A 0.9000(1) 1.983(4) 2.815(3) 153.2(6) . yes
N11A H11A O75A 0.9000(1) 1.989(5) 2.870(3) 165.7(17) . yes
N58A H58A O10A 0.9000(1) 2.018(4) 2.899(3) 165.6(12) . yes
N67A H67A O7A 0.9000(1) 1.962(7) 2.805(3) 155.3(15) . yes
N76A H76A O57A 0.9000(1) 1.976(4) 2.868(4) 171.2(11) 4_566 yes
N85A H85A O68A 0.9000(1) 1.904(4) 2.785(3) 165.6(9) 2_646 yes
N8B H8B O86B 0.9000(1) 1.920(5) 2.771(3) 157.0(9) . yes
N11B H11B O75B 0.9000(2) 1.944(4) 2.841(3) 174.6(17) . yes
N58B H58B O10B 0.9000(3) 2.043(4) 2.933(3) 170.0(6) . yes
N67B H67B O7B 0.9000(1) 1.913(3) 2.808(3) 172.7(13) . yes
N76B H76B O57B 0.9000(1) 1.974(5) 2.815(3) 154.9(9) 2_756 yes
N85B H85B O68B 0.9000(1) 1.974(4) 2.847(4) 163.1(6) 4_565 yes
