#------------------------------------------------------------------------------
#$Date: 2022-06-02 00:57:03 +0300 (Thu, 02 Jun 2022) $
#$Revision: 275720 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/01/7130168.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_7130168
loop_
_publ_author_name
'Khamphaijun, Korawit'
'Namnouad, Phitawat'
'Docker, Andrew'
'Ruengsuk, Araya'
'Tantirungrotechai, Jonggol'
'Díaz-Torres, Raúl'
'Harding, David J.'
'Bunchuay, Thanthapatra'
_publ_section_title
;
 Neutral Isocyanide-Templated Assembly of Pillar[5]arene [2] and
 [3]Pseudorotaxanes
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC02255A
_journal_year                    2022
_chemical_formula_moiety         'C55 H70 O10, C10 H16 N2'
_chemical_formula_sum            'C65 H86 N2 O10'
_chemical_formula_weight         1055.35
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-02-15
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2022-04-18 deposited with the CCDC.	2022-05-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.1000(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.31350(9)
_cell_length_b                   22.57704(13)
_cell_length_c                   20.66232(13)
_cell_measurement_reflns_used    40119
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      68.3000
_cell_measurement_theta_min      2.8980
_cell_volume                     6072.69(7)
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      150.01(10)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -67.00  24.00   0.50    1.25    --  -40.91  82.00-119.00  182
  2  ω     83.00 157.00   0.50    5.00    --   96.59  82.00-119.00  148
  3  ω     32.00 123.00   0.50    5.00    --   96.59 -82.00 118.00  182
  4  ω    -53.00  23.00   0.50    1.25    --  -40.91  37.00-120.00  152
  5  ω   -109.00 -32.00   0.50    1.25    --  -40.91 -25.00  90.00  154
  6  ω   -114.00 -19.00   0.50    1.25    --  -40.91 -12.00 -90.00  190
  7  ω    -57.00  22.00   0.50    1.25    --  -40.91  50.00-180.00  158
  8  ω   -104.00 -21.00   0.50    1.25    --  -40.91 -63.00  30.00  166
  9  ω    -23.00  53.00   0.50    1.25    --   40.91 -37.00 150.00  152
 10  ω     25.00 104.00   0.50    1.25    --   40.91  50.00 -30.00  158
 11  ω    -23.00  71.00   0.50    1.25    --   40.91 -91.00 -90.00  188
 12  ω     14.00  97.00   0.50    1.25    --   40.91-138.00  30.00  166
 13  ω    -24.00  67.00   0.50    1.25    --   40.91 -82.00 118.00  182
 14  ω     84.00 157.00   0.50    5.00    --   96.59  96.00-180.00  146
 15  ω     87.00 157.00   0.50    5.00    --   96.59  33.00 -60.00  140
 16  ω     87.00 157.00   0.50    5.00    --   96.59  33.00-180.00  140
 17  ω     29.00 105.00   0.50    5.00    --   96.59 -25.00 -90.00  152
 18  ω     87.00 157.00   0.50    5.00    --   96.59  33.00 150.00  140
 19  ω     33.00 118.00   0.50    5.00    --   96.59 -68.00 -30.00  170
 20  ω     34.00 110.00   0.50    5.00    --   96.59 -42.00  90.00  152
 21  ω     31.00 106.00   0.50    5.00    --   96.59 -33.00   0.00  150
 22  ω     34.00 113.00   0.50    5.00    --   96.59 -50.00-180.00  158
 23  ω     78.00 157.00   0.50    5.00    --   96.59  59.00  30.00  158
 24  ω     33.00 118.00   0.50    5.00    --   96.59 -68.00 120.00  170
 25  ω     88.00 157.00   0.50    5.00    --   96.59  25.00 -30.00  138
 26  ω     83.00 157.00   0.50    5.00    --   96.59  77.00-150.00  148
 27  ω     75.00 157.00   0.50    5.00    --   96.59  68.00-180.00  164
 28  ω   -104.00 -21.00   0.50    1.25    --  -40.91 -63.00  90.00  166
 29  ω   -104.00 -21.00   0.50    1.25    --  -40.91 -63.00 150.00  166
 30  ω   -104.00 -21.00   0.50    1.25    --  -40.91 -63.00 -90.00  166
 31  ω   -104.00 -21.00   0.50    1.25    --  -40.91 -63.00 -30.00  166
 32  ω    -97.00 -14.00   0.50    1.25    --  -40.91 138.00 -30.00  166
 33  ω   -104.00 -21.00   0.50    1.25    --  -40.91 -63.00-180.00  166
 34  ω   -104.00 -44.00   0.50    1.25    --  -40.91 -63.00  60.00  120
 35  ω   -104.00 -21.00   0.50    1.25    --  -40.91 -63.00-150.00  166
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'SuperNova, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0570
_diffrn_reflns_av_unetI/netI     0.0382
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            61927
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.535
_diffrn_reflns_theta_min         2.935
_exptl_absorpt_coefficient_mu    0.612
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.45567
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.154
_exptl_crystal_description       block
_exptl_crystal_F_000             2280
_exptl_crystal_size_max          0.221
_exptl_crystal_size_mid          0.161
_exptl_crystal_size_min          0.134
_refine_diff_density_max         0.357
_refine_diff_density_min         -0.344
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     704
_refine_ls_number_reflns         11112
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0544
_refine_ls_R_factor_gt           0.0480
_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)+(0.0681P)²+1.7437P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1285
_refine_ls_wR_factor_ref         0.1335
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9537
_reflns_number_total             11112
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc02255a2.cif
_cod_data_source_block           etp5a+c8dincdcm-meoh-150k
_cod_database_code               7130168
_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.
;
_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. Rigid body (RIGU) restrains
 C10, C9
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C9(H9A,H9B), C11(H11A,H11B), C18(H18A,H18B), C20(H20A,H20B),
 C22(H22A,H22B), C29(H29A,H29B), C31(H31A,H31B), C33(H33A,H33B), C40(H40A,H40B),
  C42(H42A,H42B), C44(H44A,H44B), C51(H51A,H51B), C53(H53A,H53B), C55(H55A,
 H55B), C57(H57A,H57B), C58(H58A,H58B), C59(H59A,H59B), C60(H60A,H60B),
 C61(H61A,H61B), C62(H62A,H62B), C63(H63A,H63B), C64(H64A,H64B)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C14(H14), C17(H17), C25(H25), C28(H28), C36(H36), C39(H39),
 C47(H47), C50(H50)
3.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C10(H10A,H10B,H10C), C19(H19A,H19B,H19C), C21(H21A,H21B,
 H21C), C30(H30A,H30B,H30C), C32(H32A,H32B,H32C), C41(H41A,H41B,H41C), C43(H43A,
 H43B,H43C), C52(H52A,H52B,H52C), C54(H54A,H54B,H54C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.76835(8) 0.59628(5) 0.90200(6) 0.0333(3) Uani 1 1 d . . . . .
O2 O 0.47245(8) 0.42512(5) 0.81718(6) 0.0367(3) Uani 1 1 d . . . . .
O3 O 0.74106(8) 0.50934(5) 0.67144(5) 0.0360(3) Uani 1 1 d . . . . .
O4 O 0.32149(8) 0.50045(5) 0.57288(6) 0.0356(3) Uani 1 1 d . . . . .
O5 O 0.55842(8) 0.67885(4) 0.52362(5) 0.0285(2) Uani 1 1 d . . . . .
O6 O 0.17551(7) 0.70640(4) 0.58485(5) 0.0253(2) Uani 1 1 d . . . . .
O7 O 0.48959(8) 0.85109(5) 0.65652(5) 0.0259(2) Uani 1 1 d . . . . .
O8 O 0.23023(8) 0.78556(5) 0.82128(5) 0.0298(2) Uani 1 1 d . . . . .
O9 O 0.63639(8) 0.79535(4) 0.89296(5) 0.0264(2) Uani 1 1 d . . . . .
O10 O 0.39891(8) 0.61181(4) 0.95716(5) 0.0275(2) Uani 1 1 d . . . . .
N1 N 0.73424(14) 0.71268(8) 0.72146(8) 0.0517(4) Uani 1 1 d . . . . .
N2 N 0.12479(13) 0.48703(7) 0.82370(9) 0.0521(4) Uani 1 1 d . . . . .
C1 C 0.61374(10) 0.54947(6) 0.91045(6) 0.0197(3) Uani 1 1 d . . . . .
C2 C 0.69471(11) 0.55482(6) 0.87694(7) 0.0233(3) Uani 1 1 d . . . . .
C3 C 0.69788(12) 0.51948(6) 0.82260(7) 0.0269(3) Uani 1 1 d . . . . .
H3 H 0.750492 0.524806 0.799824 0.032 Uiso 1 1 calc R U . . .
C4 C 0.62377(11) 0.47606(6) 0.80136(7) 0.0243(3) Uani 1 1 d . . . . .
C5 C 0.54618(11) 0.46912(6) 0.83629(7) 0.0241(3) Uani 1 1 d . . . . .
C6 C 0.54075(11) 0.50629(6) 0.88913(7) 0.0222(3) Uani 1 1 d . . . . .
H6 H 0.486494 0.501969 0.910700 0.027 Uiso 1 1 calc R U . . .
C7 C 0.86271(13) 0.59497(8) 0.87935(10) 0.0435(4) Uani 1 1 d . . . . .
H7A H 0.852122 0.609313 0.834177 0.052 Uiso 1 1 calc R U . . .
H7B H 0.889133 0.554852 0.880735 0.052 Uiso 1 1 calc R U . . .
C8 C 0.93694(15) 0.63442(10) 0.92486(13) 0.0594(6) Uani 1 1 d . . . . .
H8A H 1.001233 0.635275 0.910805 0.089 Uiso 1 1 calc R U . . .
H8B H 0.947594 0.619363 0.969227 0.089 Uiso 1 1 calc R U . . .
H8C H 0.909347 0.673790 0.923576 0.089 Uiso 1 1 calc R U . . .
C9 C 0.47659(18) 0.37874(9) 0.86748(10) 0.0561(5) Uani 1 1 d . . . . .
H9A H 0.413571 0.355855 0.857509 0.067 Uiso 1 1 calc R U . . .
H9B H 0.480983 0.397172 0.910386 0.067 Uiso 1 1 calc R U . . .
C10 C 0.5656(2) 0.33818(9) 0.87081(11) 0.0666(6) Uani 1 1 d . . . . .
H10A H 0.561070 0.319311 0.828655 0.100 Uiso 1 1 calc R U . . .
H10B H 0.564839 0.308610 0.904091 0.100 Uiso 1 1 calc R U . . .
H10C H 0.628296 0.360436 0.881819 0.100 Uiso 1 1 calc R U . . .
C11 C 0.62775(13) 0.43901(7) 0.74071(7) 0.0299(3) Uani 1 1 d . . . . .
H11A H 0.591713 0.401956 0.742840 0.036 Uiso 1 1 calc R U . . .
H11B H 0.698662 0.429914 0.739838 0.036 Uiso 1 1 calc R U . . .
C12 C 0.57872(12) 0.47211(6) 0.67810(7) 0.0259(3) Uani 1 1 d . . . . .
C13 C 0.63662(12) 0.50898(7) 0.64617(7) 0.0266(3) Uani 1 1 d . . . . .
C14 C 0.58902(12) 0.54289(6) 0.59223(7) 0.0255(3) Uani 1 1 d . . . . .
H14 H 0.628565 0.567859 0.571867 0.031 Uiso 1 1 calc R U . . .
C15 C 0.48339(11) 0.54019(6) 0.56811(7) 0.0231(3) Uani 1 1 d . . . . .
C16 C 0.42583(12) 0.50197(6) 0.59904(7) 0.0256(3) Uani 1 1 d . . . . .
C17 C 0.47351(12) 0.46841(6) 0.65338(7) 0.0281(3) Uani 1 1 d . . . . .
H17 H 0.434217 0.443050 0.673474 0.034 Uiso 1 1 calc R U . . .
C18 C 0.80452(14) 0.54133(11) 0.63722(11) 0.0566(6) Uani 1 1 d . . . . .
H18A H 0.790381 0.583412 0.638551 0.068 Uiso 1 1 calc R U . . .
H18B H 0.792398 0.528860 0.591317 0.068 Uiso 1 1 calc R U . . .
C19 C 0.91442(17) 0.52859(17) 0.67139(16) 0.1028(12) Uani 1 1 d . . . . .
H19A H 0.925205 0.540824 0.716819 0.154 Uiso 1 1 calc R U . . .
H19B H 0.960236 0.549976 0.649652 0.154 Uiso 1 1 calc R U . . .
H19C H 0.927558 0.486897 0.669364 0.154 Uiso 1 1 calc R U . . .
C20 C 0.26047(14) 0.45882(8) 0.59763(11) 0.0464(5) Uani 1 1 d . . . . .
H20A H 0.266743 0.464279 0.644869 0.056 Uiso 1 1 calc R U . . .
H20B H 0.282210 0.418894 0.589915 0.056 Uiso 1 1 calc R U . . .
C21 C 0.15101(15) 0.46854(9) 0.56183(13) 0.0578(6) Uani 1 1 d . . . . .
H21A H 0.144276 0.458949 0.515852 0.087 Uiso 1 1 calc R U . . .
H21B H 0.132674 0.509263 0.566060 0.087 Uiso 1 1 calc R U . . .
H21C H 0.106304 0.443601 0.580744 0.087 Uiso 1 1 calc R U . . .
C22 C 0.43269(11) 0.57879(6) 0.51057(7) 0.0231(3) Uani 1 1 d . . . . .
H22A H 0.373127 0.558344 0.485306 0.028 Uiso 1 1 calc R U . . .
H22B H 0.480411 0.585229 0.481653 0.028 Uiso 1 1 calc R U . . .
C23 C 0.39947(11) 0.63815(6) 0.53313(6) 0.0202(3) Uani 1 1 d . . . . .
C24 C 0.46328(10) 0.68770(6) 0.53889(7) 0.0204(3) Uani 1 1 d . . . . .
C25 C 0.42986(10) 0.74205(6) 0.55783(6) 0.0199(3) Uani 1 1 d . . . . .
H25 H 0.472638 0.774897 0.560271 0.024 Uiso 1 1 calc R U . . .
C26 C 0.33325(10) 0.74824(6) 0.57327(6) 0.0185(3) Uani 1 1 d . . . . .
C27 C 0.27035(10) 0.69842(6) 0.56882(6) 0.0199(3) Uani 1 1 d . . . . .
C28 C 0.30338(11) 0.64443(6) 0.54868(7) 0.0213(3) Uani 1 1 d . . . . .
H28 H 0.260193 0.611704 0.545526 0.026 Uiso 1 1 calc R U . . .
C29 C 0.62942(11) 0.72679(7) 0.53380(8) 0.0272(3) Uani 1 1 d . . . . .
H29A H 0.638801 0.741313 0.578852 0.033 Uiso 1 1 calc R U . . .
H29B H 0.604283 0.759046 0.503751 0.033 Uiso 1 1 calc R U . . .
C30 C 0.72938(12) 0.70361(8) 0.52089(10) 0.0403(4) Uani 1 1 d . . . . .
H30A H 0.719258 0.689849 0.476027 0.060 Uiso 1 1 calc R U . . .
H30B H 0.753018 0.671449 0.550585 0.060 Uiso 1 1 calc R U . . .
H30C H 0.779620 0.734731 0.527828 0.060 Uiso 1 1 calc R U . . .
C31 C 0.10380(11) 0.65889(7) 0.56978(8) 0.0295(3) Uani 1 1 d . . . . .
H31A H 0.127928 0.624750 0.597144 0.035 Uiso 1 1 calc R U . . .
H31B H 0.095622 0.647521 0.523695 0.035 Uiso 1 1 calc R U . . .
C32 C 0.00334(13) 0.68018(8) 0.58323(11) 0.0442(4) Uani 1 1 d . . . . .
H32A H -0.018318 0.714940 0.557292 0.066 Uiso 1 1 calc R U . . .
H32B H 0.011592 0.689520 0.629374 0.066 Uiso 1 1 calc R U . . .
H32C H -0.047515 0.649688 0.571637 0.066 Uiso 1 1 calc R U . . .
C33 C 0.29898(10) 0.80757(6) 0.59548(6) 0.0202(3) Uani 1 1 d . . . . .
H33A H 0.329315 0.839196 0.574197 0.024 Uiso 1 1 calc R U . . .
H33B H 0.224877 0.810825 0.582031 0.024 Uiso 1 1 calc R U . . .
C34 C 0.33057(10) 0.81436(6) 0.66993(6) 0.0190(3) Uani 1 1 d . . . . .
C35 C 0.42776(11) 0.83583(6) 0.69951(7) 0.0204(3) Uani 1 1 d . . . . .
C36 C 0.45751(11) 0.83902(6) 0.76823(7) 0.0208(3) Uani 1 1 d . . . . .
H36 H 0.522472 0.853299 0.787358 0.025 Uiso 1 1 calc R U . . .
C37 C 0.39163(11) 0.82119(6) 0.80877(7) 0.0202(3) Uani 1 1 d . . . . .
C38 C 0.29377(11) 0.80138(6) 0.77915(7) 0.0216(3) Uani 1 1 d . . . . .
C39 C 0.26448(10) 0.79757(6) 0.71053(7) 0.0210(3) Uani 1 1 d . . . . .
H39 H 0.199347 0.783502 0.691467 0.025 Uiso 1 1 calc R U . . .
C40 C 0.58659(11) 0.87863(7) 0.68189(7) 0.0286(3) Uani 1 1 d . . . . .
H40A H 0.631734 0.851766 0.711089 0.034 Uiso 1 1 calc R U . . .
H40B H 0.577597 0.914167 0.706437 0.034 Uiso 1 1 calc R U . . .
C41 C 0.63095(14) 0.89375(8) 0.62255(8) 0.0401(4) Uani 1 1 d . . . . .
H41A H 0.586354 0.921159 0.594786 0.060 Uiso 1 1 calc R U . . .
H41B H 0.637278 0.858324 0.598018 0.060 Uiso 1 1 calc R U . . .
H41C H 0.697467 0.911407 0.637040 0.060 Uiso 1 1 calc R U . . .
C42 C 0.12594(13) 0.77187(10) 0.79200(8) 0.0453(5) Uani 1 1 d . . . . .
H42A H 0.122552 0.736650 0.764742 0.054 Uiso 1 1 calc R U . . .
H42B H 0.094525 0.804431 0.764390 0.054 Uiso 1 1 calc R U . . .
C43 C 0.07071(15) 0.76159(14) 0.84773(10) 0.0742(8) Uani 1 1 d . . . . .
H43A H 0.001639 0.748909 0.829869 0.111 Uiso 1 1 calc R U . . .
H43B H 0.069376 0.797745 0.872000 0.111 Uiso 1 1 calc R U . . .
H43C H 0.105966 0.731591 0.876795 0.111 Uiso 1 1 calc R U . . .
C44 C 0.42866(11) 0.81971(6) 0.88339(6) 0.0214(3) Uani 1 1 d . . . . .
H44A H 0.479504 0.850568 0.896684 0.026 Uiso 1 1 calc R U . . .
H44B H 0.371326 0.827656 0.904341 0.026 Uiso 1 1 calc R U . . .
C45 C 0.47542(10) 0.76016(6) 0.90671(6) 0.0195(3) Uani 1 1 d . . . . .
C46 C 0.57992(11) 0.74949(6) 0.91136(6) 0.0198(3) Uani 1 1 d . . . . .
C47 C 0.62174(10) 0.69468(6) 0.93298(6) 0.0202(3) Uani 1 1 d . . . . .
H47 H 0.691947 0.688620 0.937429 0.024 Uiso 1 1 calc R U . . .
C48 C 0.56092(10) 0.64881(6) 0.94806(6) 0.0194(3) Uani 1 1 d . . . . .
C49 C 0.45601(11) 0.65905(6) 0.94207(7) 0.0209(3) Uani 1 1 d . . . . .
C50 C 0.41445(11) 0.71450(6) 0.92228(6) 0.0213(3) Uani 1 1 d . . . . .
H50 H 0.344696 0.721062 0.919443 0.026 Uiso 1 1 calc R U . . .
C51 C 0.74262(11) 0.78491(7) 0.89375(7) 0.0248(3) Uani 1 1 d . . . . .
H51A H 0.750297 0.750400 0.867242 0.030 Uiso 1 1 calc R U . . .
H51B H 0.780150 0.778055 0.938675 0.030 Uiso 1 1 calc R U . . .
C52 C 0.78305(13) 0.83921(8) 0.86550(9) 0.0388(4) Uani 1 1 d . . . . .
H52A H 0.749175 0.843683 0.819947 0.058 Uiso 1 1 calc R U . . .
H52B H 0.855650 0.835102 0.868513 0.058 Uiso 1 1 calc R U . . .
H52C H 0.770099 0.873472 0.890028 0.058 Uiso 1 1 calc R U . . .
C53 C 0.29231(11) 0.62095(7) 0.95563(8) 0.0288(3) Uani 1 1 d . . . . .
H53A H 0.255712 0.629041 0.910764 0.035 Uiso 1 1 calc R U . . .
H53B H 0.283181 0.654359 0.983346 0.035 Uiso 1 1 calc R U . . .
C54 C 0.25191(12) 0.56513(8) 0.98107(9) 0.0362(4) Uani 1 1 d . . . . .
H54A H 0.265624 0.531989 0.955123 0.054 Uiso 1 1 calc R U . . .
H54B H 0.179161 0.568712 0.977780 0.054 Uiso 1 1 calc R U . . .
H54C H 0.285208 0.559138 1.026501 0.054 Uiso 1 1 calc R U . . .
C55 C 0.60800(11) 0.58884(6) 0.96886(7) 0.0210(3) Uani 1 1 d . . . . .
H55A H 0.676690 0.594507 0.995246 0.025 Uiso 1 1 calc R U . . .
H55B H 0.567426 0.569196 0.996388 0.025 Uiso 1 1 calc R U . . .
C56 C 0.8179(2) 0.70675(14) 0.71775(14) 0.0766(7) Uani 1 1 d . . . . .
C57 C 0.62809(14) 0.71925(8) 0.72686(9) 0.0421(4) Uani 1 1 d . . . . .
H57A H 0.591592 0.741883 0.689317 0.051 Uiso 1 1 calc R U . . .
H57B H 0.625590 0.741450 0.766678 0.051 Uiso 1 1 calc R U . . .
C58 C 0.57451(15) 0.66080(8) 0.72914(9) 0.0423(4) Uani 1 1 d . . . . .
H58A H 0.612209 0.637174 0.765434 0.051 Uiso 1 1 calc R U . . .
H58B H 0.573033 0.639311 0.688296 0.051 Uiso 1 1 calc R U . . .
C59 C 0.46596(14) 0.67030(7) 0.73831(8) 0.0367(4) Uani 1 1 d . . . . .
H59A H 0.468662 0.690360 0.780158 0.044 Uiso 1 1 calc R U . . .
H59B H 0.430607 0.696213 0.703428 0.044 Uiso 1 1 calc R U . . .
C60 C 0.40425(14) 0.61418(7) 0.73752(9) 0.0400(4) Uani 1 1 d . . . . .
H60A H 0.440483 0.587389 0.771144 0.048 Uiso 1 1 calc R U . . .
H60B H 0.398018 0.594972 0.694868 0.048 Uiso 1 1 calc R U . . .
C61 C 0.29815(14) 0.62581(8) 0.75003(9) 0.0413(4) Uani 1 1 d . . . . .
H61A H 0.264628 0.655133 0.718462 0.050 Uiso 1 1 calc R U . . .
H61B H 0.305136 0.642666 0.793930 0.050 Uiso 1 1 calc R U . . .
C62 C 0.22898(16) 0.57127(9) 0.74498(11) 0.0497(5) Uani 1 1 d . . . . .
H62A H 0.164985 0.582215 0.757196 0.060 Uiso 1 1 calc R U . . .
H62B H 0.212932 0.557765 0.699406 0.060 Uiso 1 1 calc R U . . .
C63 C 0.27796(15) 0.52100(8) 0.78893(11) 0.0491(5) Uani 1 1 d . . . . .
H63A H 0.336383 0.506457 0.772395 0.059 Uiso 1 1 calc R U . . .
H63B H 0.303699 0.536398 0.833125 0.059 Uiso 1 1 calc R U . . .
C64 C 0.20760(17) 0.46999(9) 0.79341(13) 0.0583(6) Uani 1 1 d . . . . .
H64A H 0.179973 0.454917 0.749306 0.070 Uiso 1 1 calc R U . . .
H64B H 0.246395 0.438399 0.819014 0.070 Uiso 1 1 calc R U . . .
C65 C 0.06034(18) 0.50302(12) 0.84814(14) 0.0688(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 0.0181 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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-3 0 5 0.0912
-3 5 5 0.0900
0 2 5 0.0708
0 -1 0 0.0905
-5 1 -5 0.0735
1 -4 -5 0.0475
0 5 -2 0.0563
-5 1 3 0.0878
0 -1 5 0.0767
4 5 2 0.0944
-1 0 0 0.0920
0 5 1 0.0668
4 -5 0 0.1142
2 1 -5 0.0805
-2 5 -5 0.0773
5 1 -4 0.0812
-4 1 5 0.0880
0 -5 4 0.0880
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
C2 O1 C7 117.94(12) . . ?
C5 O2 C9 112.83(12) . . ?
C13 O3 C18 118.43(13) . . ?
C16 O4 C20 118.97(13) . . ?
C24 O5 C29 117.93(11) . . ?
C27 O6 C31 116.93(11) . . ?
C35 O7 C40 119.27(11) . . ?
C38 O8 C42 117.29(11) . . ?
C46 O9 C51 117.91(11) . . ?
C49 O10 C53 118.32(11) . . ?
C56 N1 C57 179.0(2) . . ?
C65 N2 C64 177.1(2) . . ?
C2 C1 C55 121.01(12) . . ?
C6 C1 C2 117.72(12) . . ?
C6 C1 C55 121.26(12) . . ?
O1 C2 C1 115.69(12) . . ?
O1 C2 C3 123.82(13) . . ?
C3 C2 C1 120.49(13) . . ?
C2 C3 H3 119.3 . . ?
C2 C3 C4 121.34(13) . . ?
C4 C3 H3 119.3 . . ?
C3 C4 C11 120.17(13) . . ?
C5 C4 C3 118.06(13) . . ?
C5 C4 C11 121.75(14) . . ?
C4 C5 O2 119.34(13) . . ?
C4 C5 C6 120.47(13) . . ?
C6 C5 O2 120.19(13) . . ?
C1 C6 C5 121.81(13) . . ?
C1 C6 H6 119.1 . . ?
C5 C6 H6 119.1 . . ?
O1 C7 H7A 110.3 . . ?
O1 C7 H7B 110.3 . . ?
O1 C7 C8 106.88(15) . . ?
H7A C7 H7B 108.6 . . ?
C8 C7 H7A 110.3 . . ?
C8 C7 H7B 110.3 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O2 C9 H9A 109.1 . . ?
O2 C9 H9B 109.1 . . ?
O2 C9 C10 112.53(16) . . ?
H9A C9 H9B 107.8 . . ?
C10 C9 H9A 109.1 . . ?
C10 C9 H9B 109.1 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C4 C11 H11A 109.6 . . ?
C4 C11 H11B 109.6 . . ?
C4 C11 C12 110.45(11) . . ?
H11A C11 H11B 108.1 . . ?
C12 C11 H11A 109.6 . . ?
C12 C11 H11B 109.6 . . ?
C13 C12 C11 121.11(14) . . ?
C17 C12 C11 120.28(14) . . ?
C17 C12 C13 118.54(13) . . ?
O3 C13 C12 116.03(13) . . ?
O3 C13 C14 123.66(14) . . ?
C14 C13 C12 120.31(14) . . ?
C13 C14 H14 119.3 . . ?
C13 C14 C15 121.30(14) . . ?
C15 C14 H14 119.3 . . ?
C14 C15 C16 118.31(13) . . ?
C14 C15 C22 120.45(13) . . ?
C16 C15 C22 121.24(13) . . ?
O4 C16 C15 116.12(13) . . ?
O4 C16 C17 123.58(13) . . ?
C17 C16 C15 120.31(14) . . ?
C12 C17 C16 121.19(14) . . ?
C12 C17 H17 119.4 . . ?
C16 C17 H17 119.4 . . ?
O3 C18 H18A 110.3 . . ?
O3 C18 H18B 110.3 . . ?
O3 C18 C19 106.94(16) . . ?
H18A C18 H18B 108.6 . . ?
C19 C18 H18A 110.3 . . ?
C19 C18 H18B 110.3 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O4 C20 H20A 110.3 . . ?
O4 C20 H20B 110.3 . . ?
O4 C20 C21 107.29(15) . . ?
H20A C20 H20B 108.5 . . ?
C21 C20 H20A 110.3 . . ?
C21 C20 H20B 110.3 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C15 C22 H22A 109.2 . . ?
C15 C22 H22B 109.2 . . ?
C15 C22 C23 112.23(11) . . ?
H22A C22 H22B 107.9 . . ?
C23 C22 H22A 109.2 . . ?
C23 C22 H22B 109.2 . . ?
C24 C23 C22 121.59(12) . . ?
C28 C23 C22 120.23(12) . . ?
C28 C23 C24 118.18(12) . . ?
O5 C24 C23 115.82(12) . . ?
O5 C24 C25 123.69(12) . . ?
C25 C24 C23 120.48(12) . . ?
C24 C25 H25 119.4 . . ?
C24 C25 C26 121.19(12) . . ?
C26 C25 H25 119.4 . . ?
C25 C26 C33 120.51(12) . . ?
C27 C26 C25 118.28(12) . . ?
C27 C26 C33 121.19(12) . . ?
O6 C27 C26 116.44(11) . . ?
O6 C27 C28 123.26(12) . . ?
C28 C27 C26 120.30(12) . . ?
C23 C28 H28 119.2 . . ?
C27 C28 C23 121.55(13) . . ?
C27 C28 H28 119.2 . . ?
O5 C29 H29A 110.3 . . ?
O5 C29 H29B 110.3 . . ?
O5 C29 C30 107.10(12) . . ?
H29A C29 H29B 108.6 . . ?
C30 C29 H29A 110.3 . . ?
C30 C29 H29B 110.3 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O6 C31 H31A 110.2 . . ?
O6 C31 H31B 110.2 . . ?
O6 C31 C32 107.49(13) . . ?
H31A C31 H31B 108.5 . . ?
C32 C31 H31A 110.2 . . ?
C32 C31 H31B 110.2 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C26 C33 H33A 109.4 . . ?
C26 C33 H33B 109.4 . . ?
H33A C33 H33B 108.0 . . ?
C34 C33 C26 111.06(10) . . ?
C34 C33 H33A 109.4 . . ?
C34 C33 H33B 109.4 . . ?
C35 C34 C33 120.93(12) . . ?
C39 C34 C33 120.61(12) . . ?
C39 C34 C35 118.43(12) . . ?
O7 C35 C34 115.41(12) . . ?
O7 C35 C36 124.35(12) . . ?
C36 C35 C34 120.21(12) . . ?
C35 C36 H36 119.4 . . ?
C37 C36 C35 121.15(13) . . ?
C37 C36 H36 119.4 . . ?
C36 C37 C44 120.38(12) . . ?
C38 C37 C36 118.53(12) . . ?
C38 C37 C44 120.97(12) . . ?
O8 C38 C37 116.50(12) . . ?
O8 C38 C39 123.22(13) . . ?
C37 C38 C39 120.27(13) . . ?
C34 C39 C38 121.36(13) . . ?
C34 C39 H39 119.3 . . ?
C38 C39 H39 119.3 . . ?
O7 C40 H40A 110.5 . . ?
O7 C40 H40B 110.5 . . ?
O7 C40 C41 106.14(12) . . ?
H40A C40 H40B 108.7 . . ?
C41 C40 H40A 110.5 . . ?
C41 C40 H40B 110.5 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O8 C42 H42A 110.3 . . ?
O8 C42 H42B 110.3 . . ?
O8 C42 C43 107.24(14) . . ?
H42A C42 H42B 108.5 . . ?
C43 C42 H42A 110.3 . . ?
C43 C42 H42B 110.3 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C37 C44 H44A 109.3 . . ?
C37 C44 H44B 109.3 . . ?
H44A C44 H44B 108.0 . . ?
C45 C44 C37 111.50(11) . . ?
C45 C44 H44A 109.3 . . ?
C45 C44 H44B 109.3 . . ?
C46 C45 C44 120.78(12) . . ?
C50 C45 C44 120.65(12) . . ?
C50 C45 C46 118.56(12) . . ?
O9 C46 C45 116.41(12) . . ?
O9 C46 C47 123.47(12) . . ?
C47 C46 C45 120.11(12) . . ?
C46 C47 H47 119.3 . . ?
C48 C47 C46 121.47(13) . . ?
C48 C47 H47 119.3 . . ?
C47 C48 C49 118.43(12) . . ?
C47 C48 C55 120.23(12) . . ?
C49 C48 C55 121.32(12) . . ?
O10 C49 C48 116.08(12) . . ?
O10 C49 C50 123.73(12) . . ?
C50 C49 C48 120.19(12) . . ?
C45 C50 C49 121.20(13) . . ?
C45 C50 H50 119.4 . . ?
C49 C50 H50 119.4 . . ?
O9 C51 H51A 110.3 . . ?
O9 C51 H51B 110.3 . . ?
O9 C51 C52 107.13(12) . . ?
H51A C51 H51B 108.5 . . ?
C52 C51 H51A 110.3 . . ?
C52 C51 H51B 110.3 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
O10 C53 H53A 110.3 . . ?
O10 C53 H53B 110.3 . . ?
O10 C53 C54 107.29(12) . . ?
H53A C53 H53B 108.5 . . ?
C54 C53 H53A 110.3 . . ?
C54 C53 H53B 110.3 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C1 C55 C48 112.68(11) . . ?
C1 C55 H55A 109.1 . . ?
C1 C55 H55B 109.1 . . ?
C48 C55 H55A 109.1 . . ?
C48 C55 H55B 109.1 . . ?
H55A C55 H55B 107.8 . . ?
N1 C57 H57A 109.0 . . ?
N1 C57 H57B 109.0 . . ?
N1 C57 C58 112.90(15) . . ?
H57A C57 H57B 107.8 . . ?
C58 C57 H57A 109.0 . . ?
C58 C57 H57B 109.0 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 C59 110.55(14) . . ?
H58A C58 H58B 108.1 . . ?
C59 C58 H58A 109.5 . . ?
C59 C58 H58B 109.5 . . ?
C58 C59 H59A 108.7 . . ?
C58 C59 H59B 108.7 . . ?
H59A C59 H59B 107.6 . . ?
C60 C59 C58 114.34(14) . . ?
C60 C59 H59A 108.7 . . ?
C60 C59 H59B 108.7 . . ?
C59 C60 H60A 109.2 . . ?
C59 C60 H60B 109.2 . . ?
C59 C60 C61 112.25(14) . . ?
H60A C60 H60B 107.9 . . ?
C61 C60 H60A 109.2 . . ?
C61 C60 H60B 109.2 . . ?
C60 C61 H61A 108.6 . . ?
C60 C61 H61B 108.6 . . ?
C60 C61 C62 114.82(15) . . ?
H61A C61 H61B 107.5 . . ?
C62 C61 H61A 108.6 . . ?
C62 C61 H61B 108.6 . . ?
C61 C62 H62A 109.1 . . ?
C61 C62 H62B 109.1 . . ?
H62A C62 H62B 107.8 . . ?
C63 C62 C61 112.68(16) . . ?
C63 C62 H62A 109.1 . . ?
C63 C62 H62B 109.1 . . ?
C62 C63 H63A 108.6 . . ?
C62 C63 H63B 108.6 . . ?
H63A C63 H63B 107.6 . . ?
C64 C63 C62 114.63(18) . . ?
C64 C63 H63A 108.6 . . ?
C64 C63 H63B 108.6 . . ?
N2 C64 C63 111.68(17) . . ?
N2 C64 H64A 109.3 . . ?
N2 C64 H64B 109.3 . . ?
C63 C64 H64A 109.3 . . ?
C63 C64 H64B 109.3 . . ?
H64A C64 H64B 107.9 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C2 1.3757(18) . ?
O1 C7 1.4299(18) . ?
O2 C5 1.3942(18) . ?
O2 C9 1.468(2) . ?
O3 C13 1.3789(19) . ?
O3 C18 1.409(2) . ?
O4 C16 1.3814(19) . ?
O4 C20 1.407(2) . ?
O5 C24 1.3825(16) . ?
O5 C29 1.4232(17) . ?
O6 C27 1.3826(16) . ?
O6 C31 1.4263(17) . ?
O7 C35 1.3755(16) . ?
O7 C40 1.4302(17) . ?
O8 C38 1.3819(16) . ?
O8 C42 1.4272(19) . ?
O9 C46 1.3788(16) . ?
O9 C51 1.4306(17) . ?
O10 C49 1.3828(16) . ?
O10 C53 1.4279(17) . ?
N1 C56 1.140(3) . ?
N1 C57 1.448(2) . ?
N2 C64 1.430(3) . ?
N2 C65 1.142(3) . ?
C1 C2 1.4032(19) . ?
C1 C6 1.3817(19) . ?
C1 C55 1.5135(18) . ?
C2 C3 1.385(2) . ?
C3 H3 0.9300 . ?
C3 C4 1.395(2) . ?
C4 C5 1.387(2) . ?
C4 C11 1.5169(19) . ?
C5 C6 1.3910(19) . ?
C6 H6 0.9300 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.505(3) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.488(3) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.518(2) . ?
C12 C13 1.391(2) . ?
C12 C17 1.389(2) . ?
C13 C14 1.391(2) . ?
C14 H14 0.9300 . ?
C14 C15 1.391(2) . ?
C15 C16 1.395(2) . ?
C15 C22 1.5141(19) . ?
C16 C17 1.392(2) . ?
C17 H17 0.9300 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C19 1.513(3) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C21 1.506(3) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.5150(18) . ?
C23 C24 1.3946(19) . ?
C23 C28 1.3901(19) . ?
C24 C25 1.3892(19) . ?
C25 H25 0.9300 . ?
C25 C26 1.3956(18) . ?
C26 C27 1.3938(19) . ?
C26 C33 1.5169(18) . ?
C27 C28 1.3889(19) . ?
C28 H28 0.9300 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.505(2) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32 1.501(2) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C34 1.5149(18) . ?
C34 C35 1.3968(19) . ?
C34 C39 1.3896(19) . ?
C35 C36 1.3937(19) . ?
C36 H36 0.9300 . ?
C36 C37 1.3933(19) . ?
C37 C38 1.392(2) . ?
C37 C44 1.5174(18) . ?
C38 C39 1.3921(19) . ?
C39 H39 0.9300 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 C41 1.507(2) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 C43 1.508(2) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C44 C45 1.5171(18) . ?
C45 C46 1.3952(19) . ?
C45 C50 1.3909(19) . ?
C46 C47 1.3916(19) . ?
C47 H47 0.9300 . ?
C47 C48 1.3897(19) . ?
C48 C49 1.3953(19) . ?
C48 C55 1.5159(18) . ?
C49 C50 1.3950(19) . ?
C50 H50 0.9300 . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C51 C52 1.505(2) . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C53 C54 1.507(2) . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C57 C58 1.506(3) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C58 C59 1.512(2) . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C59 C60 1.508(2) . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C60 C61 1.511(3) . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C61 C62 1.528(3) . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C62 C63 1.513(3) . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C63 C64 1.500(3) . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C2 C3 C4 176.71(13) . . . . ?
O2 C5 C6 C1 178.46(13) . . . . ?
O3 C13 C14 C15 179.05(13) . . . . ?
O4 C16 C17 C12 -179.32(13) . . . . ?
O5 C24 C25 C26 -179.41(12) . . . . ?
O6 C27 C28 C23 -179.84(12) . . . . ?
O7 C35 C36 C37 -178.15(12) . . . . ?
O8 C38 C39 C34 179.53(12) . . . . ?
O9 C46 C47 C48 -176.93(12) . . . . ?
O10 C49 C50 C45 -178.98(12) . . . . ?
N1 C57 C58 C59 177.08(14) . . . . ?
C1 C2 C3 C4 -2.8(2) . . . . ?
C2 O1 C7 C8 -167.31(15) . . . . ?
C2 C1 C6 C5 -0.1(2) . . . . ?
C2 C1 C55 C48 82.68(16) . . . . ?
C2 C3 C4 C5 0.0(2) . . . . ?
C2 C3 C4 C11 178.53(13) . . . . ?
C3 C4 C5 O2 -178.46(12) . . . . ?
C3 C4 C5 C6 2.7(2) . . . . ?
C3 C4 C11 C12 -82.63(17) . . . . ?
C4 C5 C6 C1 -2.7(2) . . . . ?
C4 C11 C12 C13 90.01(17) . . . . ?
C4 C11 C12 C17 -86.73(17) . . . . ?
C5 O2 C9 C10 -74.34(18) . . . . ?
C5 C4 C11 C12 95.83(16) . . . . ?
C6 C1 C2 O1 -176.76(12) . . . . ?
C6 C1 C2 C3 2.8(2) . . . . ?
C6 C1 C55 C48 -98.63(15) . . . . ?
C7 O1 C2 C1 166.82(14) . . . . ?
C7 O1 C2 C3 -12.7(2) . . . . ?
C9 O2 C5 C4 114.80(16) . . . . ?
C9 O2 C5 C6 -66.32(18) . . . . ?
C11 C4 C5 O2 3.0(2) . . . . ?
C11 C4 C5 C6 -175.82(13) . . . . ?
C11 C12 C13 O3 5.4(2) . . . . ?
C11 C12 C13 C14 -174.44(13) . . . . ?
C11 C12 C17 C16 174.96(13) . . . . ?
C12 C13 C14 C15 -1.1(2) . . . . ?
C13 O3 C18 C19 -174.0(2) . . . . ?
C13 C12 C17 C16 -1.9(2) . . . . ?
C13 C14 C15 C16 -0.6(2) . . . . ?
C13 C14 C15 C22 178.22(13) . . . . ?
C14 C15 C16 O4 -179.39(12) . . . . ?
C14 C15 C16 C17 1.1(2) . . . . ?
C14 C15 C22 C23 -89.83(15) . . . . ?
C15 C16 C17 C12 0.1(2) . . . . ?
C15 C22 C23 C24 92.41(16) . . . . ?
C15 C22 C23 C28 -87.64(16) . . . . ?
C16 O4 C20 C21 178.33(15) . . . . ?
C16 C15 C22 C23 89.00(16) . . . . ?
C17 C12 C13 O3 -177.81(12) . . . . ?
C17 C12 C13 C14 2.4(2) . . . . ?
C18 O3 C13 C12 173.90(16) . . . . ?
C18 O3 C13 C14 -6.3(2) . . . . ?
C20 O4 C16 C15 173.99(14) . . . . ?
C20 O4 C16 C17 -6.6(2) . . . . ?
C22 C15 C16 O4 1.76(19) . . . . ?
C22 C15 C16 C17 -177.71(12) . . . . ?
C22 C23 C24 O5 -0.81(19) . . . . ?
C22 C23 C24 C25 178.12(12) . . . . ?
C22 C23 C28 C27 -179.30(12) . . . . ?
C23 C24 C25 C26 1.7(2) . . . . ?
C24 O5 C29 C30 173.75(12) . . . . ?
C24 C23 C28 C27 0.7(2) . . . . ?
C24 C25 C26 C27 -0.41(19) . . . . ?
C24 C25 C26 C33 178.50(12) . . . . ?
C25 C26 C27 O6 179.69(11) . . . . ?
C25 C26 C27 C28 -0.77(19) . . . . ?
C25 C26 C33 C34 -89.05(15) . . . . ?
C26 C27 C28 C23 0.7(2) . . . . ?
C26 C33 C34 C35 86.01(15) . . . . ?
C26 C33 C34 C39 -91.96(15) . . . . ?
C27 O6 C31 C32 -172.93(13) . . . . ?
C27 C26 C33 C34 89.84(15) . . . . ?
C28 C23 C24 O5 179.23(11) . . . . ?
C28 C23 C24 C25 -1.8(2) . . . . ?
C29 O5 C24 C23 -175.07(12) . . . . ?
C29 O5 C24 C25 6.0(2) . . . . ?
C31 O6 C27 C26 169.56(12) . . . . ?
C31 O6 C27 C28 -9.96(19) . . . . ?
C33 C26 C27 O6 0.78(18) . . . . ?
C33 C26 C27 C28 -179.68(12) . . . . ?
C33 C34 C35 O7 1.38(18) . . . . ?
C33 C34 C35 C36 -176.79(12) . . . . ?
C33 C34 C39 C38 177.51(12) . . . . ?
C34 C35 C36 C37 -0.2(2) . . . . ?
C35 O7 C40 C41 -175.75(13) . . . . ?
C35 C34 C39 C38 -0.5(2) . . . . ?
C35 C36 C37 C38 -1.6(2) . . . . ?
C35 C36 C37 C44 174.44(12) . . . . ?
C36 C37 C38 O8 -178.44(11) . . . . ?
C36 C37 C38 C39 2.3(2) . . . . ?
C36 C37 C44 C45 -89.54(15) . . . . ?
C37 C38 C39 C34 -1.3(2) . . . . ?
C37 C44 C45 C46 89.51(15) . . . . ?
C37 C44 C45 C50 -88.81(15) . . . . ?
C38 O8 C42 C43 -174.94(17) . . . . ?
C38 C37 C44 C45 86.43(15) . . . . ?
C39 C34 C35 O7 179.39(11) . . . . ?
C39 C34 C35 C36 1.23(19) . . . . ?
C40 O7 C35 C34 174.19(12) . . . . ?
C40 O7 C35 C36 -7.7(2) . . . . ?
C42 O8 C38 C37 172.78(14) . . . . ?
C42 O8 C38 C39 -8.0(2) . . . . ?
C44 C37 C38 O8 5.52(19) . . . . ?
C44 C37 C38 C39 -173.71(12) . . . . ?
C44 C45 C46 O9 -0.79(18) . . . . ?
C44 C45 C46 C47 179.85(12) . . . . ?
C44 C45 C50 C49 178.26(12) . . . . ?
C45 C46 C47 C48 2.4(2) . . . . ?
C46 O9 C51 C52 174.52(12) . . . . ?
C46 C45 C50 C49 -0.1(2) . . . . ?
C46 C47 C48 C49 -1.0(2) . . . . ?
C46 C47 C48 C55 177.55(12) . . . . ?
C47 C48 C49 O10 179.50(11) . . . . ?
C47 C48 C49 C50 -0.91(19) . . . . ?
C47 C48 C55 C1 -85.37(15) . . . . ?
C48 C49 C50 C45 1.5(2) . . . . ?
C49 O10 C53 C54 -173.87(12) . . . . ?
C49 C48 C55 C1 93.13(15) . . . . ?
C50 C45 C46 O9 177.56(11) . . . . ?
C50 C45 C46 C47 -1.79(19) . . . . ?
C51 O9 C46 C45 -176.74(11) . . . . ?
C51 O9 C46 C47 2.59(19) . . . . ?
C53 O10 C49 C48 176.36(12) . . . . ?
C53 O10 C49 C50 -3.2(2) . . . . ?
C55 C1 C2 O1 1.97(19) . . . . ?
C55 C1 C2 C3 -178.50(13) . . . . ?
C55 C1 C6 C5 -178.81(12) . . . . ?
C55 C48 C49 O10 0.98(18) . . . . ?
C55 C48 C49 C50 -179.43(12) . . . . ?
C57 C58 C59 C60 176.89(15) . . . . ?
C58 C59 C60 C61 177.34(15) . . . . ?
C59 C60 C61 C62 175.84(15) . . . . ?
C60 C61 C62 C63 54.2(2) . . . . ?
C61 C62 C63 C64 171.40(18) . . . . ?
C62 C63 C64 N2 -64.2(3) . . . . ?
