#------------------------------------------------------------------------------
#$Date: 2021-09-06 14:59:13 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268846 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/07/7060723.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_7060723
loop_
_publ_author_name
'Zhou, Wei'
'Li, Zheng'
'Tian, You-Ping'
'Han, Xiao-Xue'
'Liu, Xiong-Li'
_publ_section_title
;
 Chromone--indanedione reactant: a bifunctional 3C synthon for
 diastereoselective construction of skeleton-diversified
 bispiro-[chromanocyclopentane-oxindole-indanedione]
;
_journal_issue                   28
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              12356
_journal_page_last               12361
_journal_paper_doi               10.1039/D1NJ02257A
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety         'C36 H31 N O9'
_chemical_formula_sum            'C36 H31 N O9'
_chemical_formula_weight         621.62
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2021-02-04
_audit_creation_method
;
Olex2 1.3-alpha
(compiled 2020.09.11 svn.r3730fd0d for OlexSys, GUI svn.r6159)
;
_audit_update_record
;
2021-04-17 deposited with the CCDC.	2021-06-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.624(6)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.9979(8)
_cell_length_b                   13.7617(4)
_cell_length_c                   25.5949(16)
_cell_measurement_reflns_used    5836
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      74.0100
_cell_measurement_theta_min      3.6530
_cell_volume                     6474.8(6)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      1.00  81.00   1.00    1.00    --   40.73 -99.00 -30.00   80
  2  ω     36.00 122.00   1.00    2.00    --  108.83-125.00 -60.00   86
  3  ω     35.00  69.00   1.00    2.00    --  108.83 -94.00  60.00   34
  4  ω     52.00 119.00   1.00    2.00    --  108.83 -45.00 120.00   67
  5  ω     51.00 178.00   1.00    2.00    --  108.83   0.00  60.00  127
  6  ω     91.00 163.00   1.00    2.00    --  108.83  61.00 -90.00   72
  7  ω     63.00 112.00   1.00    1.00    --   40.73  38.00-180.00   49
  8  ω    -27.00  -2.00   1.00    1.00    --  -40.73 125.00 -60.00   25
  9  ω     27.00 102.00   1.00    2.00    --  108.83 -94.00 150.00   75
 10  ω    -95.00 -68.00   1.00    1.00    --  -40.73 125.00 -60.00   27
 11  ω   -113.00 -14.00   1.00    1.00    --  -40.73 -57.00  90.00   99
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0080845000
_diffrn_orient_matrix_UB_12      -0.1075206000
_diffrn_orient_matrix_UB_13      -0.0142411000
_diffrn_orient_matrix_UB_21      0.0385132000
_diffrn_orient_matrix_UB_22      -0.0213309000
_diffrn_orient_matrix_UB_23      0.0594457000
_diffrn_orient_matrix_UB_31      -0.0739276000
_diffrn_orient_matrix_UB_32      -0.0230037000
_diffrn_orient_matrix_UB_33      0.0116013000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0608
_diffrn_reflns_av_unetI/netI     0.0708
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            24364
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        66.595
_diffrn_reflns_theta_max         66.595
_diffrn_reflns_theta_min         3.569
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.762
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.29006
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
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    1.275
_exptl_crystal_description       block
_exptl_crystal_F_000             2608
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.381
_refine_diff_density_min         -0.383
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     841
_refine_ls_number_reflns         11434
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.1194
_refine_ls_R_factor_gt           0.0926
_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)+(0.0881P)²+19.7431P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2345
_refine_ls_wR_factor_ref         0.2529
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8125
_reflns_number_total             11434
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1nj02257a2.cif
_cod_data_source_block           tm-20
_cod_depositor_comments
'Adding full bibliography for 7060723--7060724.cif.'
_cod_database_code               7060723
_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.
;
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C10(H10), C11(H11), C13(H13), C45(H45), C46(H46), C48(H48)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C16(H16), C18(H18), C19(H19), C27(H27),
 C28(H28), C30(H30), C37(H37), C38(H38), C41(H41), C54(H54), C55(H55), C56(H56),
  C57(H57), C64(H64), C66(H66), C67(H67)
2.c Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C31(H31A,H31B,H31C), C34(H34A,H34B,
 H34C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C43(H43A,H43B,H43C), C60(H60A,
 H60B,H60C), C61(H61A,H61B,H61C), C62(H62A,H62B,H62C), C69(H69A,H69B,H69C),
 C71(H71A,H71B,H71C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_date_sample_data_collection 2021-02-03
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 2.272
_oxdiff_exptl_absorpt_empirical_full_min 0.252
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.76994(19) 0.9428(2) 0.17888(14) 0.0438(8) Uani 1 1 d . . . . .
O2 O 0.76439(16) 0.7905(2) 0.14469(13) 0.0332(7) Uani 1 1 d . . . . .
O3 O 0.9007(2) 0.4392(3) 0.15245(19) 0.0610(12) Uani 1 1 d . . . . .
O4 O 0.84006(17) 0.6053(2) 0.26730(13) 0.0363(7) Uani 1 1 d . . . . .
O5 O 0.99611(16) 0.6858(2) 0.30115(13) 0.0356(7) Uani 1 1 d . . . . .
O6 O 0.94150(17) 0.9823(2) 0.24843(14) 0.0384(8) Uani 1 1 d . . . . .
O7 O 0.76123(16) 0.8579(2) 0.32801(13) 0.0352(7) Uani 1 1 d . . . . .
O8 O 0.95618(17) 0.9158(2) 0.39355(14) 0.0408(8) Uani 1 1 d . . . . .
O9 O 1.1632(2) 0.7024(3) 0.51099(16) 0.0600(11) Uani 1 1 d . . . . .
N1 N 0.89401(19) 0.5794(3) 0.19597(16) 0.0321(8) Uani 1 1 d . . . . .
C1 C 0.8510(2) 1.0563(3) 0.28646(19) 0.0329(10) Uani 1 1 d . . . . .
C2 C 0.8612(3) 1.1552(3) 0.2815(2) 0.0374(11) Uani 1 1 d . . . . .
H2 H 0.898274 1.179150 0.267355 0.045 Uiso 1 1 calc R U . . .
C3 C 0.8136(3) 1.2172(3) 0.2985(2) 0.0411(12) Uani 1 1 d . . . . .
H3 H 0.819185 1.284039 0.296064 0.049 Uiso 1 1 calc R U . . .
C4 C 0.7580(3) 1.1811(3) 0.3191(2) 0.0392(11) Uani 1 1 d . . . . .
H4 H 0.725779 1.224353 0.328646 0.047 Uiso 1 1 calc R U . . .
C5 C 0.7492(2) 1.0827(3) 0.3258(2) 0.0349(10) Uani 1 1 d . . . . .
H5 H 0.712972 1.059329 0.341076 0.042 Uiso 1 1 calc R U . . .
C6 C 0.7960(2) 1.0200(3) 0.30895(19) 0.0309(10) Uani 1 1 d . . . . .
C7 C 0.7980(2) 0.9128(3) 0.30960(19) 0.0312(10) Uani 1 1 d . . . . .
C8 C 0.8583(2) 0.8801(3) 0.28220(19) 0.0298(9) Uani 1 1 d . . . . .
C9 C 0.8907(2) 0.9745(3) 0.26943(19) 0.0311(10) Uani 1 1 d . . . . .
C10 C 0.9117(2) 0.8094(3) 0.31793(19) 0.0297(9) Uani 1 1 d . . . . .
H10 H 0.882830 0.756627 0.327694 0.036 Uiso 1 1 calc R U . . .
C11 C 0.9523(2) 0.7673(3) 0.27948(19) 0.0303(10) Uani 1 1 d . . . . .
H11 H 0.983389 0.817843 0.270118 0.036 Uiso 1 1 calc R U . . .
C12 C 0.8914(2) 0.7413(3) 0.22857(19) 0.0294(9) Uani 1 1 d . . . . .
C13 C 0.8280(2) 0.8098(3) 0.23395(19) 0.0292(9) Uani 1 1 d . . . . .
H13 H 0.793229 0.767806 0.245704 0.035 Uiso 1 1 calc R U . . .
C14 C 0.8711(2) 0.6350(3) 0.2344(2) 0.0322(10) Uani 1 1 d . . . . .
C15 C 0.9174(2) 0.7393(3) 0.17755(19) 0.0298(9) Uani 1 1 d . . . . .
C16 C 0.9390(2) 0.8147(3) 0.1494(2) 0.0356(10) Uani 1 1 d . . . . .
H16 H 0.939866 0.878093 0.162169 0.043 Uiso 1 1 calc R U . . .
C17 C 0.9595(3) 0.7950(4) 0.1018(2) 0.0406(11) Uani 1 1 d . . . . .
C18 C 0.9591(3) 0.6997(4) 0.0850(2) 0.0464(13) Uani 1 1 d . . . . .
H18 H 0.972943 0.686709 0.053399 0.056 Uiso 1 1 calc R U . . .
C19 C 0.9389(3) 0.6219(4) 0.1131(2) 0.0451(12) Uani 1 1 d . . . . .
H19 H 0.939491 0.558224 0.100991 0.054 Uiso 1 1 calc R U . . .
C20 C 0.9180(2) 0.6441(3) 0.1597(2) 0.0339(10) Uani 1 1 d . . . . .
C21 C 0.8932(3) 0.4786(3) 0.1927(2) 0.0441(13) Uani 1 1 d . . . . .
C22 C 0.8863(3) 0.4232(4) 0.2420(3) 0.0495(14) Uani 1 1 d . . . . .
H22A H 0.921648 0.446834 0.273134 0.074 Uiso 1 1 calc R U . . .
H22B H 0.894526 0.355346 0.237191 0.074 Uiso 1 1 calc R U . . .
H22C H 0.838344 0.432233 0.247019 0.074 Uiso 1 1 calc R U . . .
C23 C 0.9793(3) 0.8762(4) 0.0687(3) 0.0567(15) Uani 1 1 d . . . . .
H23A H 0.936355 0.898416 0.042934 0.085 Uiso 1 1 calc R U . . .
H23B H 1.013872 0.853002 0.049994 0.085 Uiso 1 1 calc R U . . .
H23C H 1.000216 0.928918 0.092035 0.085 Uiso 1 1 calc R U . . .
C24 C 0.9650(2) 0.8427(3) 0.36966(19) 0.0323(10) Uani 1 1 d . . . . .
C25 C 1.0241(2) 0.7719(3) 0.3880(2) 0.0328(10) Uani 1 1 d . . . . .
C26 C 1.0354(2) 0.6967(3) 0.3539(2) 0.0357(10) Uani 1 1 d . . . . .
C27 C 1.0897(3) 0.6277(4) 0.3730(2) 0.0427(12) Uani 1 1 d . . . . .
H27 H 1.098231 0.578852 0.350268 0.051 Uiso 1 1 calc R U . . .
C28 C 1.1303(3) 0.6322(4) 0.4252(2) 0.0461(12) Uani 1 1 d . . . . .
H28 H 1.165348 0.584971 0.437983 0.055 Uiso 1 1 calc R U . . .
C29 C 1.1200(3) 0.7068(4) 0.4597(2) 0.0449(12) Uani 1 1 d . . . . .
C30 C 1.0672(2) 0.7767(4) 0.4410(2) 0.0392(11) Uani 1 1 d . . . . .
H30 H 1.060509 0.826822 0.463697 0.047 Uiso 1 1 calc R U . . .
C31 C 1.1559(3) 0.7794(6) 0.5463(3) 0.075(2) Uani 1 1 d . . . . .
H31A H 1.169369 0.839704 0.532591 0.112 Uiso 1 1 calc R U . . .
H31B H 1.187140 0.767519 0.581553 0.112 Uiso 1 1 calc R U . . .
H31C H 1.106358 0.783096 0.548660 0.112 Uiso 1 1 calc R U . . .
C32 C 0.7848(2) 0.8578(3) 0.1823(2) 0.0324(10) Uani 1 1 d . . . . .
C33 C 0.7182(3) 0.8125(4) 0.0900(2) 0.0426(12) Uani 1 1 d . . . . .
C34 C 0.6436(3) 0.8438(5) 0.0950(2) 0.0547(14) Uani 1 1 d . . . . .
H34A H 0.623997 0.794738 0.113989 0.082 Uiso 1 1 calc R U . . .
H34B H 0.611851 0.852588 0.059675 0.082 Uiso 1 1 calc R U . . .
H34C H 0.647776 0.903904 0.114621 0.082 Uiso 1 1 calc R U . . .
C35 C 0.7158(4) 0.7162(5) 0.0618(3) 0.0681(19) Uani 1 1 d . . . . .
H35A H 0.764537 0.694453 0.064070 0.102 Uiso 1 1 calc R U . . .
H35B H 0.690107 0.723234 0.024538 0.102 Uiso 1 1 calc R U . . .
H35C H 0.691333 0.669410 0.078742 0.102 Uiso 1 1 calc R U . . .
C36 C 0.7533(3) 0.8907(5) 0.0631(2) 0.0605(16) Uani 1 1 d . . . . .
H36A H 0.752057 0.951598 0.081200 0.091 Uiso 1 1 calc R U . . .
H36B H 0.727183 0.896732 0.025921 0.091 Uiso 1 1 calc R U . . .
H36C H 0.802915 0.873329 0.065309 0.091 Uiso 1 1 calc R U . . .
O10 O 0.2986(2) 0.6364(3) -0.00662(15) 0.0520(9) Uani 1 1 d . . . . .
O11 O 0.53222(17) 0.4528(2) 0.09607(13) 0.0367(7) Uani 1 1 d . . . . .
O12 O 0.50208(15) 0.6909(2) 0.18752(13) 0.0312(7) Uani 1 1 d . . . . .
O13 O 0.65804(16) 0.7682(2) 0.22011(13) 0.0326(7) Uani 1 1 d . . . . .
O14 O 0.73425(17) 0.5142(2) 0.16091(14) 0.0354(7) Uani 1 1 d . . . . .
O15 O 0.55831(17) 0.3903(2) 0.24462(14) 0.0372(8) Uani 1 1 d . . . . .
O16 O 0.72634(18) 0.4301(2) 0.30750(14) 0.0414(8) Uani 1 1 d . . . . .
O17 O 0.73408(16) 0.5828(2) 0.34172(13) 0.0334(7) Uani 1 1 d . . . . .
O18 O 0.59534(19) 0.9392(2) 0.33199(15) 0.0431(8) Uani 1 1 d . . . . .
N2 N 0.60464(19) 0.7959(2) 0.29145(15) 0.0289(8) Uani 1 1 d . . . . .
C37 C 0.3500(3) 0.7269(3) 0.0709(2) 0.0405(11) Uani 1 1 d . . . . .
H37 H 0.313214 0.772270 0.058862 0.049 Uiso 1 1 calc R U . . .
C38 C 0.4000(3) 0.7411(3) 0.1194(2) 0.0376(11) Uani 1 1 d . . . . .
H38 H 0.396480 0.795522 0.140162 0.045 Uiso 1 1 calc R U . . .
C39 C 0.4558(2) 0.6742(3) 0.13768(18) 0.0307(9) Uani 1 1 d . . . . .
C40 C 0.4625(2) 0.5945(3) 0.10502(19) 0.0310(10) Uani 1 1 d . . . . .
C41 C 0.4104(2) 0.5804(3) 0.05584(19) 0.0350(10) Uani 1 1 d . . . . .
H41 H 0.414165 0.527146 0.034336 0.042 Uiso 1 1 calc R U . . .
C42 C 0.3539(3) 0.6449(3) 0.0393(2) 0.0387(11) Uani 1 1 d . . . . .
C43 C 0.2970(3) 0.5489(4) -0.0365(2) 0.0580(16) Uani 1 1 d . . . . .
H43A H 0.253747 0.547532 -0.065658 0.087 Uiso 1 1 calc R U . . .
H43B H 0.297018 0.494216 -0.013233 0.087 Uiso 1 1 calc R U . . .
H43C H 0.339006 0.546019 -0.050822 0.087 Uiso 1 1 calc R U . . .
C44 C 0.5248(2) 0.5265(3) 0.12077(19) 0.0301(9) Uani 1 1 d . . . . .
C45 C 0.5810(2) 0.5617(3) 0.17013(18) 0.0279(9) Uani 1 1 d . . . . .
H45 H 0.608404 0.613640 0.157917 0.034 Uiso 1 1 calc R U . . .
C46 C 0.5437(2) 0.6073(3) 0.20945(18) 0.0291(9) Uani 1 1 d . . . . .
H46 H 0.511606 0.559216 0.219828 0.035 Uiso 1 1 calc R U . . .
C47 C 0.6054(2) 0.6337(3) 0.25925(17) 0.0257(9) Uani 1 1 d . . . . .
C48 C 0.6682(2) 0.5631(3) 0.25337(19) 0.0292(9) Uani 1 1 d . . . . .
H48 H 0.702789 0.604595 0.241132 0.035 Uiso 1 1 calc R U . . .
C49 C 0.6369(2) 0.4940(3) 0.20516(18) 0.0291(9) Uani 1 1 d . . . . .
C50 C 0.6951(2) 0.4595(3) 0.17722(19) 0.0291(9) Uani 1 1 d . . . . .
C51 C 0.6929(2) 0.3517(3) 0.17384(19) 0.0320(10) Uani 1 1 d . . . . .
C52 C 0.6389(2) 0.3164(3) 0.1969(2) 0.0322(10) Uani 1 1 d . . . . .
C53 C 0.6043(2) 0.3972(3) 0.21943(19) 0.0307(10) Uani 1 1 d . . . . .
C54 C 0.6250(3) 0.2181(3) 0.1977(2) 0.0364(11) Uani 1 1 d . . . . .
H54 H 0.588985 0.194313 0.212975 0.044 Uiso 1 1 calc R U . . .
C55 C 0.6662(3) 0.1559(3) 0.1751(2) 0.0442(12) Uani 1 1 d . . . . .
H55 H 0.657577 0.089343 0.175063 0.053 Uiso 1 1 calc R U . . .
C56 C 0.7203(3) 0.1910(4) 0.1524(2) 0.0461(13) Uani 1 1 d . . . . .
H56 H 0.747534 0.147425 0.137781 0.055 Uiso 1 1 calc R U . . .
C57 C 0.7344(3) 0.2894(3) 0.1510(2) 0.0393(11) Uani 1 1 d . . . . .
H57 H 0.770204 0.312989 0.135410 0.047 Uiso 1 1 calc R U . . .
C58 C 0.7124(2) 0.5155(3) 0.30411(19) 0.0308(10) Uani 1 1 d . . . . .
C59 C 0.7796(3) 0.5598(4) 0.3965(2) 0.0377(11) Uani 1 1 d . . . . .
C60 C 0.7392(3) 0.4902(4) 0.4244(2) 0.0499(13) Uani 1 1 d . . . . .
H60A H 0.693678 0.518674 0.426139 0.075 Uiso 1 1 calc R U . . .
H60B H 0.767992 0.477318 0.460274 0.075 Uiso 1 1 calc R U . . .
H60C H 0.730169 0.430488 0.404405 0.075 Uiso 1 1 calc R U . . .
C61 C 0.7875(3) 0.6581(4) 0.4231(2) 0.0497(13) Uani 1 1 d . . . . .
H61A H 0.812232 0.701197 0.404178 0.075 Uiso 1 1 calc R U . . .
H61B H 0.815181 0.651957 0.459922 0.075 Uiso 1 1 calc R U . . .
H61C H 0.740246 0.683769 0.422164 0.075 Uiso 1 1 calc R U . . .
C62 C 0.8522(3) 0.5202(5) 0.3926(2) 0.0571(15) Uani 1 1 d . . . . .
H62A H 0.845013 0.459869 0.373162 0.086 Uiso 1 1 calc R U . . .
H62B H 0.882617 0.509595 0.428243 0.086 Uiso 1 1 calc R U . . .
H62C H 0.875147 0.566047 0.373914 0.086 Uiso 1 1 calc R U . . .
C63 C 0.5821(2) 0.6372(3) 0.31138(18) 0.0294(9) Uani 1 1 d . . . . .
C64 C 0.5606(2) 0.5622(3) 0.33994(19) 0.0339(10) Uani 1 1 d . . . . .
H64 H 0.559640 0.498442 0.327664 0.041 Uiso 1 1 calc R U . . .
C65 C 0.5403(3) 0.5838(4) 0.3877(2) 0.0392(11) Uani 1 1 d . . . . .
C66 C 0.5410(3) 0.6805(4) 0.4040(2) 0.0407(11) Uani 1 1 d . . . . .
H66 H 0.527392 0.694881 0.435551 0.049 Uiso 1 1 calc R U . . .
C67 C 0.5611(2) 0.7560(3) 0.37508(19) 0.0352(10) Uani 1 1 d . . . . .
H67 H 0.560785 0.820155 0.386472 0.042 Uiso 1 1 calc R U . . .
C68 C 0.5818(2) 0.7322(3) 0.32852(19) 0.0298(9) Uani 1 1 d . . . . .
C69 C 0.5189(4) 0.5025(4) 0.4203(3) 0.0583(15) Uani 1 1 d . . . . .
H69A H 0.506762 0.445708 0.398045 0.088 Uiso 1 1 calc R U . . .
H69B H 0.477505 0.522119 0.432837 0.088 Uiso 1 1 calc R U . . .
H69C H 0.558780 0.487960 0.450685 0.088 Uiso 1 1 calc R U . . .
C70 C 0.6027(2) 0.8972(3) 0.2924(2) 0.0353(10) Uani 1 1 d . . . . .
C71 C 0.6077(3) 0.9495(3) 0.2420(2) 0.0388(11) Uani 1 1 d . . . . .
H71A H 0.596528 1.016960 0.244899 0.058 Uiso 1 1 calc R U . . .
H71B H 0.573705 0.921577 0.211421 0.058 Uiso 1 1 calc R U . . .
H71C H 0.656133 0.943263 0.237395 0.058 Uiso 1 1 calc R U . . .
C72 C 0.6265(2) 0.7391(3) 0.25310(18) 0.0286(9) 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_
_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
C32 O2 C33 122.7(4) . . ?
C26 O5 C11 114.5(3) . . ?
C29 O9 C31 116.6(5) . . ?
C14 N1 C20 108.6(3) . . ?
C21 N1 C14 126.0(4) . . ?
C21 N1 C20 125.3(4) . . ?
C2 C1 C6 121.5(4) . . ?
C2 C1 C9 128.9(4) . . ?
C6 C1 C9 109.6(4) . . ?
C1 C2 H2 121.4 . . ?
C1 C2 C3 117.2(4) . . ?
C3 C2 H2 121.4 . . ?
C2 C3 H3 119.4 . . ?
C4 C3 C2 121.1(4) . . ?
C4 C3 H3 119.4 . . ?
C3 C4 H4 119.1 . . ?
C5 C4 C3 121.8(4) . . ?
C5 C4 H4 119.1 . . ?
C4 C5 H5 121.2 . . ?
C4 C5 C6 117.7(4) . . ?
C6 C5 H5 121.2 . . ?
C1 C6 C7 109.9(4) . . ?
C5 C6 C1 120.6(4) . . ?
C5 C6 C7 129.5(4) . . ?
O7 C7 C6 128.0(4) . . ?
O7 C7 C8 124.2(4) . . ?
C6 C7 C8 107.7(4) . . ?
C7 C8 C13 111.7(3) . . ?
C9 C8 C7 103.7(3) . . ?
C9 C8 C10 115.6(4) . . ?
C9 C8 C13 116.9(4) . . ?
C10 C8 C7 111.6(4) . . ?
C10 C8 C13 97.8(3) . . ?
O6 C9 C1 125.4(4) . . ?
O6 C9 C8 125.6(4) . . ?
C1 C9 C8 109.0(3) . . ?
C8 C10 H10 107.1 . . ?
C11 C10 C8 103.0(4) . . ?
C11 C10 H10 107.1 . . ?
C11 C10 C24 110.3(3) . . ?
C24 C10 C8 121.6(4) . . ?
C24 C10 H10 107.1 . . ?
O5 C11 C10 113.1(4) . . ?
O5 C11 H11 109.0 . . ?
O5 C11 C12 112.6(3) . . ?
C10 C11 H11 109.0 . . ?
C10 C11 C12 103.9(3) . . ?
C12 C11 H11 109.0 . . ?
C11 C12 C13 102.4(3) . . ?
C14 C12 C11 107.0(4) . . ?
C14 C12 C13 110.4(3) . . ?
C15 C12 C11 113.2(3) . . ?
C15 C12 C13 121.0(4) . . ?
C15 C12 C14 102.2(3) . . ?
C8 C13 C12 107.7(3) . . ?
C8 C13 H13 105.4 . . ?
C12 C13 H13 105.4 . . ?
C32 C13 C8 115.4(3) . . ?
C32 C13 C12 116.4(4) . . ?
C32 C13 H13 105.4 . . ?
O4 C14 N1 126.5(4) . . ?
O4 C14 C12 124.6(4) . . ?
N1 C14 C12 108.9(4) . . ?
C16 C15 C12 129.9(4) . . ?
C16 C15 C20 120.6(4) . . ?
C20 C15 C12 109.5(4) . . ?
C15 C16 H16 120.2 . . ?
C15 C16 C17 119.5(4) . . ?
C17 C16 H16 120.2 . . ?
C16 C17 C23 120.7(5) . . ?
C18 C17 C16 118.4(5) . . ?
C18 C17 C23 120.8(5) . . ?
C17 C18 H18 118.3 . . ?
C17 C18 C19 123.4(5) . . ?
C19 C18 H18 118.3 . . ?
C18 C19 H19 121.6 . . ?
C20 C19 C18 116.7(5) . . ?
C20 C19 H19 121.6 . . ?
C15 C20 N1 110.0(4) . . ?
C19 C20 N1 128.7(4) . . ?
C19 C20 C15 121.3(4) . . ?
O3 C21 N1 119.9(5) . . ?
O3 C21 C22 122.9(5) . . ?
N1 C21 C22 117.1(5) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C17 C23 H23A 109.5 . . ?
C17 C23 H23B 109.5 . . ?
C17 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O8 C24 C10 123.0(4) . . ?
O8 C24 C25 125.5(4) . . ?
C25 C24 C10 111.4(4) . . ?
C26 C25 C24 120.9(4) . . ?
C30 C25 C24 119.5(4) . . ?
C30 C25 C26 119.6(4) . . ?
O5 C26 C25 124.1(4) . . ?
O5 C26 C27 116.1(4) . . ?
C27 C26 C25 119.9(5) . . ?
C26 C27 H27 120.1 . . ?
C28 C27 C26 119.8(5) . . ?
C28 C27 H27 120.1 . . ?
C27 C28 H28 119.4 . . ?
C27 C28 C29 121.2(5) . . ?
C29 C28 H28 119.4 . . ?
O9 C29 C28 115.5(5) . . ?
O9 C29 C30 124.9(5) . . ?
C30 C29 C28 119.7(5) . . ?
C25 C30 H30 120.1 . . ?
C29 C30 C25 119.9(5) . . ?
C29 C30 H30 120.1 . . ?
O9 C31 H31A 109.5 . . ?
O9 C31 H31B 109.5 . . ?
O9 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O1 C32 O2 127.5(5) . . ?
O1 C32 C13 123.6(4) . . ?
O2 C32 C13 108.9(4) . . ?
O2 C33 C34 108.6(4) . . ?
O2 C33 C35 102.3(4) . . ?
O2 C33 C36 110.4(4) . . ?
C34 C33 C36 111.3(5) . . ?
C35 C33 C34 112.0(5) . . ?
C35 C33 C36 111.8(5) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C42 O10 C43 116.3(4) . . ?
C39 O12 C46 113.0(3) . . ?
C58 O17 C59 122.5(3) . . ?
C70 N2 C68 125.7(4) . . ?
C70 N2 C72 125.9(4) . . ?
C72 N2 C68 108.4(3) . . ?
C38 C37 H37 119.6 . . ?
C38 C37 C42 120.8(4) . . ?
C42 C37 H37 119.6 . . ?
C37 C38 H38 119.9 . . ?
C37 C38 C39 120.2(4) . . ?
C39 C38 H38 119.9 . . ?
O12 C39 C38 117.1(4) . . ?
O12 C39 C40 123.5(4) . . ?
C38 C39 C40 119.5(4) . . ?
C39 C40 C41 119.5(4) . . ?
C39 C40 C44 121.1(4) . . ?
C41 C40 C44 119.3(4) . . ?
C40 C41 H41 119.8 . . ?
C42 C41 C40 120.3(4) . . ?
C42 C41 H41 119.8 . . ?
O10 C42 C37 115.1(4) . . ?
O10 C42 C41 125.3(4) . . ?
C41 C42 C37 119.6(4) . . ?
O10 C43 H43A 109.5 . . ?
O10 C43 H43B 109.5 . . ?
O10 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O11 C44 C40 124.9(4) . . ?
O11 C44 C45 123.3(4) . . ?
C40 C44 C45 111.8(4) . . ?
C44 C45 H45 106.7 . . ?
C44 C45 C49 122.4(3) . . ?
C46 C45 C44 109.8(3) . . ?
C46 C45 H45 106.7 . . ?
C46 C45 C49 103.7(4) . . ?
C49 C45 H45 106.7 . . ?
O12 C46 C45 112.3(4) . . ?
O12 C46 H46 109.3 . . ?
O12 C46 C47 111.4(3) . . ?
C45 C46 H46 109.3 . . ?
C45 C46 C47 105.2(3) . . ?
C47 C46 H46 109.3 . . ?
C46 C47 C48 102.2(3) . . ?
C63 C47 C46 114.0(3) . . ?
C63 C47 C48 120.2(4) . . ?
C63 C47 C72 101.7(3) . . ?
C72 C47 C46 107.7(3) . . ?
C72 C47 C48 110.6(3) . . ?
C47 C48 H48 104.9 . . ?
C49 C48 C47 107.8(3) . . ?
C49 C48 H48 104.9 . . ?
C58 C48 C47 117.2(4) . . ?
C58 C48 H48 104.9 . . ?
C58 C48 C49 115.9(3) . . ?
C45 C49 C48 99.4(3) . . ?
C45 C49 C50 113.1(4) . . ?
C45 C49 C53 113.8(3) . . ?
C48 C49 C53 115.8(4) . . ?
C50 C49 C48 112.5(3) . . ?
C50 C49 C53 102.7(3) . . ?
O14 C50 C49 123.2(4) . . ?
O14 C50 C51 128.0(4) . . ?
C51 C50 C49 108.8(4) . . ?
C52 C51 C50 109.6(4) . . ?
C57 C51 C50 129.0(4) . . ?
C57 C51 C52 121.4(4) . . ?
C51 C52 C53 110.5(4) . . ?
C54 C52 C51 120.7(4) . . ?
C54 C52 C53 128.8(4) . . ?
O15 C53 C49 125.2(4) . . ?
O15 C53 C52 126.7(4) . . ?
C52 C53 C49 108.1(3) . . ?
C52 C54 H54 120.9 . . ?
C52 C54 C55 118.2(4) . . ?
C55 C54 H54 120.9 . . ?
C54 C55 H55 119.4 . . ?
C54 C55 C56 121.1(4) . . ?
C56 C55 H55 119.4 . . ?
C55 C56 H56 119.3 . . ?
C57 C56 C55 121.3(5) . . ?
C57 C56 H56 119.3 . . ?
C51 C57 H57 121.3 . . ?
C56 C57 C51 117.3(4) . . ?
C56 C57 H57 121.3 . . ?
O16 C58 O17 127.5(4) . . ?
O16 C58 C48 123.5(4) . . ?
O17 C58 C48 109.0(3) . . ?
O17 C59 C60 109.7(4) . . ?
O17 C59 C61 101.8(4) . . ?
O17 C59 C62 109.8(4) . . ?
C61 C59 C60 111.1(4) . . ?
C61 C59 C62 111.4(5) . . ?
C62 C59 C60 112.5(4) . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C59 C62 H62A 109.5 . . ?
C59 C62 H62B 109.5 . . ?
C59 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C64 C63 C47 129.3(4) . . ?
C68 C63 C47 109.7(4) . . ?
C68 C63 C64 120.9(4) . . ?
C63 C64 H64 120.6 . . ?
C63 C64 C65 118.9(4) . . ?
C65 C64 H64 120.6 . . ?
C64 C65 C69 119.6(5) . . ?
C66 C65 C64 118.6(4) . . ?
C66 C65 C69 121.7(5) . . ?
C65 C66 H66 118.6 . . ?
C67 C66 C65 122.7(4) . . ?
C67 C66 H66 118.6 . . ?
C66 C67 H67 121.3 . . ?
C66 C67 C68 117.3(4) . . ?
C68 C67 H67 121.3 . . ?
C63 C68 N2 110.0(4) . . ?
C63 C68 C67 121.5(4) . . ?
C67 C68 N2 128.5(4) . . ?
C65 C69 H69A 109.5 . . ?
C65 C69 H69B 109.5 . . ?
C65 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
O18 C70 N2 120.3(4) . . ?
O18 C70 C71 122.6(4) . . ?
N2 C70 C71 117.1(4) . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
O13 C72 N2 126.0(4) . . ?
O13 C72 C47 124.9(4) . . ?
N2 C72 C47 109.1(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
O1 C32 1.201(5) . ?
O2 C32 1.322(5) . ?
O2 C33 1.484(6) . ?
O3 C21 1.204(6) . ?
O4 C14 1.215(5) . ?
O5 C11 1.424(5) . ?
O5 C26 1.376(6) . ?
O6 C9 1.222(5) . ?
O7 C7 1.203(5) . ?
O8 C24 1.211(5) . ?
O9 C29 1.362(6) . ?
O9 C31 1.423(8) . ?
N1 C14 1.399(6) . ?
N1 C20 1.440(6) . ?
N1 C21 1.390(6) . ?
C1 C2 1.384(6) . ?
C1 C6 1.407(6) . ?
C1 C9 1.481(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.391(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.385(7) . ?
C4 H4 0.9300 . ?
C4 C5 1.381(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.384(6) . ?
C6 C7 1.476(6) . ?
C7 C8 1.553(6) . ?
C8 C9 1.508(6) . ?
C8 C10 1.531(6) . ?
C8 C13 1.560(6) . ?
C10 H10 0.9800 . ?
C10 C11 1.510(6) . ?
C10 C24 1.520(6) . ?
C11 H11 0.9800 . ?
C11 C12 1.550(6) . ?
C12 C13 1.564(5) . ?
C12 C14 1.530(6) . ?
C12 C15 1.508(6) . ?
C13 H13 0.9800 . ?
C13 C32 1.519(6) . ?
C15 C16 1.383(6) . ?
C15 C20 1.388(6) . ?
C16 H16 0.9300 . ?
C16 C17 1.397(7) . ?
C17 C18 1.379(7) . ?
C17 C23 1.507(7) . ?
C18 H18 0.9300 . ?
C18 C19 1.396(7) . ?
C19 H19 0.9300 . ?
C19 C20 1.384(7) . ?
C21 C22 1.508(8) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 C25 1.471(6) . ?
C25 C26 1.406(6) . ?
C25 C30 1.398(7) . ?
C26 C27 1.397(7) . ?
C27 H27 0.9300 . ?
C27 C28 1.363(8) . ?
C28 H28 0.9300 . ?
C28 C29 1.400(7) . ?
C29 C30 1.385(7) . ?
C30 H30 0.9300 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C33 C34 1.518(7) . ?
C33 C35 1.504(8) . ?
C33 C36 1.519(7) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
O10 C42 1.370(6) . ?
O10 C43 1.422(6) . ?
O11 C44 1.222(5) . ?
O12 C39 1.373(5) . ?
O12 C46 1.428(5) . ?
O13 C72 1.220(5) . ?
O14 C50 1.205(5) . ?
O15 C53 1.213(5) . ?
O16 C58 1.203(5) . ?
O17 C58 1.325(5) . ?
O17 C59 1.483(6) . ?
O18 C70 1.204(6) . ?
N2 C68 1.437(5) . ?
N2 C70 1.394(6) . ?
N2 C72 1.397(5) . ?
C37 H37 0.9300 . ?
C37 C38 1.373(7) . ?
C37 C42 1.400(7) . ?
C38 H38 0.9300 . ?
C38 C39 1.394(6) . ?
C39 C40 1.403(6) . ?
C40 C41 1.404(7) . ?
C40 C44 1.483(6) . ?
C41 H41 0.9300 . ?
C41 C42 1.375(6) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 C45 1.514(6) . ?
C45 H45 0.9800 . ?
C45 C46 1.507(6) . ?
C45 C49 1.522(6) . ?
C46 H46 0.9800 . ?
C46 C47 1.542(6) . ?
C47 C48 1.574(5) . ?
C47 C63 1.509(6) . ?
C47 C72 1.524(6) . ?
C48 H48 0.9800 . ?
C48 C49 1.552(6) . ?
C48 C58 1.507(6) . ?
C49 C50 1.537(6) . ?
C49 C53 1.552(6) . ?
C50 C51 1.486(6) . ?
C51 C52 1.394(6) . ?
C51 C57 1.389(6) . ?
C52 C53 1.480(6) . ?
C52 C54 1.380(6) . ?
C54 H54 0.9300 . ?
C54 C55 1.381(7) . ?
C55 H55 0.9300 . ?
C55 C56 1.388(7) . ?
C56 H56 0.9300 . ?
C56 C57 1.383(7) . ?
C57 H57 0.9300 . ?
C59 C60 1.514(7) . ?
C59 C61 1.505(7) . ?
C59 C62 1.510(7) . ?
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 C64 1.386(6) . ?
C63 C68 1.379(6) . ?
C64 H64 0.9300 . ?
C64 C65 1.404(7) . ?
C65 C66 1.393(7) . ?
C65 C69 1.512(7) . ?
C66 H66 0.9300 . ?
C66 C67 1.384(7) . ?
C67 H67 0.9300 . ?
C67 C68 1.385(6) . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
C70 C71 1.502(7) . ?
C71 H71A 0.9600 . ?
C71 H71B 0.9600 . ?
C71 H71C 0.9600 . ?
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
O5 C11 C12 C13 145.8(3) . . . . ?
O5 C11 C12 C14 29.7(5) . . . . ?
O5 C11 C12 C15 -82.2(4) . . . . ?
O5 C26 C27 C28 -178.7(5) . . . . ?
O7 C7 C8 C9 -176.7(4) . . . . ?
O7 C7 C8 C10 -51.6(6) . . . . ?
O7 C7 C8 C13 56.6(6) . . . . ?
O8 C24 C25 C26 -171.0(4) . . . . ?
O8 C24 C25 C30 12.2(7) . . . . ?
O9 C29 C30 C25 -177.6(5) . . . . ?
C1 C2 C3 C4 -0.6(8) . . . . ?
C1 C6 C7 O7 176.5(5) . . . . ?
C1 C6 C7 C8 -2.9(5) . . . . ?
C2 C1 C6 C5 1.4(7) . . . . ?
C2 C1 C6 C7 -179.6(4) . . . . ?
C2 C1 C9 O6 1.6(8) . . . . ?
C2 C1 C9 C8 -178.5(5) . . . . ?
C2 C3 C4 C5 2.8(8) . . . . ?
C3 C4 C5 C6 -2.8(8) . . . . ?
C4 C5 C6 C1 0.7(7) . . . . ?
C4 C5 C6 C7 -178.1(5) . . . . ?
C5 C6 C7 O7 -4.6(9) . . . . ?
C5 C6 C7 C8 176.0(5) . . . . ?
C6 C1 C2 C3 -1.5(7) . . . . ?
C6 C1 C9 O6 180.0(5) . . . . ?
C6 C1 C9 C8 -0.1(5) . . . . ?
C6 C7 C8 C9 2.7(5) . . . . ?
C6 C7 C8 C10 127.7(4) . . . . ?
C6 C7 C8 C13 -124.0(4) . . . . ?
C7 C8 C9 O6 178.4(5) . . . . ?
C7 C8 C9 C1 -1.6(5) . . . . ?
C7 C8 C10 C11 165.8(3) . . . . ?
C7 C8 C10 C24 -70.2(5) . . . . ?
C7 C8 C13 C12 -151.1(4) . . . . ?
C7 C8 C13 C32 76.9(5) . . . . ?
C8 C10 C11 O5 -168.9(3) . . . . ?
C8 C10 C11 C12 -46.5(4) . . . . ?
C8 C10 C24 O8 21.2(6) . . . . ?
C8 C10 C24 C25 -162.8(4) . . . . ?
C8 C13 C32 O1 -5.0(6) . . . . ?
C8 C13 C32 O2 178.2(3) . . . . ?
C9 C1 C2 C3 176.8(5) . . . . ?
C9 C1 C6 C5 -177.1(4) . . . . ?
C9 C1 C6 C7 1.9(5) . . . . ?
C9 C8 C10 C11 -76.1(4) . . . . ?
C9 C8 C10 C24 47.9(6) . . . . ?
C9 C8 C13 C12 89.8(4) . . . . ?
C9 C8 C13 C32 -42.2(5) . . . . ?
C10 C8 C9 O6 56.0(7) . . . . ?
C10 C8 C9 C1 -124.0(4) . . . . ?
C10 C8 C13 C12 -34.1(4) . . . . ?
C10 C8 C13 C32 -166.1(3) . . . . ?
C10 C11 C12 C13 23.1(4) . . . . ?
C10 C11 C12 C14 -93.1(4) . . . . ?
C10 C11 C12 C15 155.1(3) . . . . ?
C10 C24 C25 C26 13.1(6) . . . . ?
C10 C24 C25 C30 -163.7(4) . . . . ?
C11 O5 C26 C25 12.2(6) . . . . ?
C11 O5 C26 C27 -167.4(4) . . . . ?
C11 C10 C24 O8 141.7(4) . . . . ?
C11 C10 C24 C25 -42.3(5) . . . . ?
C11 C12 C13 C8 7.5(4) . . . . ?
C11 C12 C13 C32 138.9(4) . . . . ?
C11 C12 C14 O4 69.1(5) . . . . ?
C11 C12 C14 N1 -111.0(4) . . . . ?
C11 C12 C15 C16 -69.7(6) . . . . ?
C11 C12 C15 C20 110.0(4) . . . . ?
C12 C13 C32 O1 -132.7(5) . . . . ?
C12 C13 C32 O2 50.5(5) . . . . ?
C12 C15 C16 C17 -178.5(4) . . . . ?
C12 C15 C20 N1 -0.3(5) . . . . ?
C12 C15 C20 C19 179.2(4) . . . . ?
C13 C8 C9 O6 -58.3(6) . . . . ?
C13 C8 C9 C1 121.7(4) . . . . ?
C13 C8 C10 C11 48.8(4) . . . . ?
C13 C8 C10 C24 172.7(4) . . . . ?
C13 C12 C14 O4 -41.6(6) . . . . ?
C13 C12 C14 N1 138.3(4) . . . . ?
C13 C12 C15 C16 52.5(7) . . . . ?
C13 C12 C15 C20 -127.9(4) . . . . ?
C14 N1 C20 C15 5.8(5) . . . . ?
C14 N1 C20 C19 -173.6(5) . . . . ?
C14 N1 C21 O3 165.7(5) . . . . ?
C14 N1 C21 C22 -17.1(7) . . . . ?
C14 C12 C13 C8 121.1(4) . . . . ?
C14 C12 C13 C32 -107.4(4) . . . . ?
C14 C12 C15 C16 175.6(5) . . . . ?
C14 C12 C15 C20 -4.7(5) . . . . ?
C15 C12 C13 C8 -119.7(4) . . . . ?
C15 C12 C13 C32 11.8(6) . . . . ?
C15 C12 C14 O4 -171.7(4) . . . . ?
C15 C12 C14 N1 8.2(5) . . . . ?
C15 C16 C17 C18 -1.5(7) . . . . ?
C15 C16 C17 C23 176.6(5) . . . . ?
C16 C15 C20 N1 179.4(4) . . . . ?
C16 C15 C20 C19 -1.1(7) . . . . ?
C16 C17 C18 C19 0.3(8) . . . . ?
C17 C18 C19 C20 0.5(8) . . . . ?
C18 C19 C20 N1 179.2(5) . . . . ?
C18 C19 C20 C15 -0.1(7) . . . . ?
C20 N1 C14 O4 171.1(4) . . . . ?
C20 N1 C14 C12 -8.8(5) . . . . ?
C20 N1 C21 O3 -13.7(7) . . . . ?
C20 N1 C21 C22 163.5(4) . . . . ?
C20 C15 C16 C17 1.9(7) . . . . ?
C21 N1 C14 O4 -8.3(8) . . . . ?
C21 N1 C14 C12 171.8(4) . . . . ?
C21 N1 C20 C15 -174.8(4) . . . . ?
C21 N1 C20 C19 5.8(8) . . . . ?
C23 C17 C18 C19 -177.8(5) . . . . ?
C24 C10 C11 O5 59.9(5) . . . . ?
C24 C10 C11 C12 -177.7(3) . . . . ?
C24 C25 C26 O5 3.3(7) . . . . ?
C24 C25 C26 C27 -177.1(4) . . . . ?
C24 C25 C30 C29 175.9(4) . . . . ?
C25 C26 C27 C28 1.6(7) . . . . ?
C26 O5 C11 C10 -43.8(5) . . . . ?
C26 O5 C11 C12 -161.3(4) . . . . ?
C26 C25 C30 C29 -0.9(7) . . . . ?
C26 C27 C28 C29 -1.9(8) . . . . ?
C27 C28 C29 O9 179.2(5) . . . . ?
C27 C28 C29 C30 0.7(8) . . . . ?
C28 C29 C30 C25 0.7(7) . . . . ?
C30 C25 C26 O5 -179.8(4) . . . . ?
C30 C25 C26 C27 -0.2(7) . . . . ?
C31 O9 C29 C28 177.6(5) . . . . ?
C31 O9 C29 C30 -4.1(8) . . . . ?
C32 O2 C33 C34 -65.9(6) . . . . ?
C32 O2 C33 C35 175.5(4) . . . . ?
C32 O2 C33 C36 56.4(6) . . . . ?
C33 O2 C32 O1 0.4(7) . . . . ?
C33 O2 C32 C13 177.1(4) . . . . ?
O11 C44 C45 C46 -144.5(4) . . . . ?
O11 C44 C45 C49 -22.8(6) . . . . ?
O12 C39 C40 C41 176.7(4) . . . . ?
O12 C39 C40 C44 -5.1(7) . . . . ?
O12 C46 C47 C48 -144.3(3) . . . . ?
O12 C46 C47 C63 84.3(4) . . . . ?
O12 C46 C47 C72 -27.7(4) . . . . ?
O14 C50 C51 C52 -179.1(5) . . . . ?
O14 C50 C51 C57 -0.6(9) . . . . ?
C37 C38 C39 O12 -177.5(4) . . . . ?
C37 C38 C39 C40 2.8(7) . . . . ?
C38 C37 C42 O10 176.4(5) . . . . ?
C38 C37 C42 C41 -3.2(8) . . . . ?
C38 C39 C40 C41 -3.6(6) . . . . ?
C38 C39 C40 C44 174.6(4) . . . . ?
C39 O12 C46 C45 50.7(4) . . . . ?
C39 O12 C46 C47 168.4(3) . . . . ?
C39 C40 C41 C42 1.0(7) . . . . ?
C39 C40 C44 O11 175.8(4) . . . . ?
C39 C40 C44 C45 -7.2(6) . . . . ?
C40 C41 C42 O10 -177.2(4) . . . . ?
C40 C41 C42 C37 2.3(7) . . . . ?
C40 C44 C45 C46 38.4(5) . . . . ?
C40 C44 C45 C49 160.1(4) . . . . ?
C41 C40 C44 O11 -6.0(7) . . . . ?
C41 C40 C44 C45 171.0(4) . . . . ?
C42 C37 C38 C39 0.6(8) . . . . ?
C43 O10 C42 C37 -173.7(5) . . . . ?
C43 O10 C42 C41 5.9(8) . . . . ?
C44 C40 C41 C42 -177.2(4) . . . . ?
C44 C45 C46 O12 -62.5(4) . . . . ?
C44 C45 C46 C47 176.2(3) . . . . ?
C44 C45 C49 C48 -169.9(4) . . . . ?
C44 C45 C49 C50 70.6(5) . . . . ?
C44 C45 C49 C53 -46.1(5) . . . . ?
C45 C46 C47 C48 -22.4(4) . . . . ?
C45 C46 C47 C63 -153.7(3) . . . . ?
C45 C46 C47 C72 94.2(4) . . . . ?
C45 C49 C50 O14 58.5(6) . . . . ?
C45 C49 C50 C51 -120.7(4) . . . . ?
C45 C49 C53 O15 -61.2(6) . . . . ?
C45 C49 C53 C52 118.7(4) . . . . ?
C46 O12 C39 C38 163.3(4) . . . . ?
C46 O12 C39 C40 -16.9(6) . . . . ?
C46 C45 C49 C48 -45.3(4) . . . . ?
C46 C45 C49 C50 -164.9(3) . . . . ?
C46 C45 C49 C53 78.4(4) . . . . ?
C46 C47 C48 C49 -6.0(4) . . . . ?
C46 C47 C48 C58 -138.9(4) . . . . ?
C46 C47 C63 C64 68.3(6) . . . . ?
C46 C47 C63 C68 -109.4(4) . . . . ?
C46 C47 C72 O13 -70.2(5) . . . . ?
C46 C47 C72 N2 110.4(4) . . . . ?
C47 C48 C49 C45 31.2(4) . . . . ?
C47 C48 C49 C50 151.1(3) . . . . ?
C47 C48 C49 C53 -91.2(4) . . . . ?
C47 C48 C58 O16 132.6(4) . . . . ?
C47 C48 C58 O17 -49.6(5) . . . . ?
C47 C63 C64 C65 -179.2(4) . . . . ?
C47 C63 C68 N2 -0.7(5) . . . . ?
C47 C63 C68 C67 178.8(4) . . . . ?
C48 C47 C63 C64 -53.6(6) . . . . ?
C48 C47 C63 C68 128.8(4) . . . . ?
C48 C47 C72 O13 40.7(6) . . . . ?
C48 C47 C72 N2 -138.6(4) . . . . ?
C48 C49 C50 O14 -53.2(6) . . . . ?
C48 C49 C50 C51 127.6(4) . . . . ?
C48 C49 C53 O15 53.1(6) . . . . ?
C48 C49 C53 C52 -127.0(4) . . . . ?
C49 C45 C46 O12 165.2(3) . . . . ?
C49 C45 C46 C47 43.8(4) . . . . ?
C49 C48 C58 O16 3.4(6) . . . . ?
C49 C48 C58 O17 -178.8(3) . . . . ?
C49 C50 C51 C52 0.0(5) . . . . ?
C49 C50 C51 C57 178.6(5) . . . . ?
C50 C49 C53 O15 176.1(4) . . . . ?
C50 C49 C53 C52 -4.0(5) . . . . ?
C50 C51 C52 C53 -2.7(6) . . . . ?
C50 C51 C52 C54 178.6(4) . . . . ?
C50 C51 C57 C56 -178.8(5) . . . . ?
C51 C52 C53 O15 -175.8(5) . . . . ?
C51 C52 C53 C49 4.3(5) . . . . ?
C51 C52 C54 C55 0.2(8) . . . . ?
C52 C51 C57 C56 -0.4(8) . . . . ?
C52 C54 C55 C56 0.2(8) . . . . ?
C53 C49 C50 O14 -178.4(4) . . . . ?
C53 C49 C50 C51 2.4(5) . . . . ?
C53 C52 C54 C55 -178.3(5) . . . . ?
C54 C52 C53 O15 2.8(8) . . . . ?
C54 C52 C53 C49 -177.1(5) . . . . ?
C54 C55 C56 C57 -0.7(9) . . . . ?
C55 C56 C57 C51 0.8(8) . . . . ?
C57 C51 C52 C53 178.6(4) . . . . ?
C57 C51 C52 C54 -0.1(8) . . . . ?
C58 O17 C59 C60 -61.2(5) . . . . ?
C58 O17 C59 C61 -178.9(4) . . . . ?
C58 O17 C59 C62 63.0(6) . . . . ?
C58 C48 C49 C45 164.8(3) . . . . ?
C58 C48 C49 C50 -75.3(5) . . . . ?
C58 C48 C49 C53 42.4(5) . . . . ?
C59 O17 C58 O16 -1.7(7) . . . . ?
C59 O17 C58 C48 -179.3(3) . . . . ?
C63 C47 C48 C49 121.5(4) . . . . ?
C63 C47 C48 C58 -11.4(5) . . . . ?
C63 C47 C72 O13 169.6(4) . . . . ?
C63 C47 C72 N2 -9.8(4) . . . . ?
C63 C64 C65 C66 1.4(7) . . . . ?
C63 C64 C65 C69 -178.2(5) . . . . ?
C64 C63 C68 N2 -178.6(4) . . . . ?
C64 C63 C68 C67 0.9(7) . . . . ?
C64 C65 C66 C67 -0.3(8) . . . . ?
C65 C66 C67 C68 -0.6(7) . . . . ?
C66 C67 C68 N2 179.7(4) . . . . ?
C66 C67 C68 C63 0.3(7) . . . . ?
C68 N2 C70 O18 15.6(7) . . . . ?
C68 N2 C70 C71 -162.5(4) . . . . ?
C68 N2 C72 O13 -169.5(4) . . . . ?
C68 N2 C72 C47 9.8(4) . . . . ?
C68 C63 C64 C65 -1.8(7) . . . . ?
C69 C65 C66 C67 179.4(5) . . . . ?
C70 N2 C68 C63 172.0(4) . . . . ?
C70 N2 C68 C67 -7.5(7) . . . . ?
C70 N2 C72 O13 12.7(7) . . . . ?
C70 N2 C72 C47 -168.0(4) . . . . ?
C72 N2 C68 C63 -5.8(5) . . . . ?
C72 N2 C68 C67 174.7(4) . . . . ?
C72 N2 C70 O18 -167.0(4) . . . . ?
C72 N2 C70 C71 14.9(6) . . . . ?
C72 C47 C48 C49 -120.4(4) . . . . ?
C72 C47 C48 C58 106.7(4) . . . . ?
C72 C47 C63 C64 -176.1(4) . . . . ?
C72 C47 C63 C68 6.2(4) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 370.9 41.9 ?
2 0.000 0.500 0.000 370.9 41.9 ?
