#------------------------------------------------------------------------------
#$Date: 2020-04-28 22:48:46 +0300 (Tue, 28 Apr 2020) $
#$Revision: 251220 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/48/4134803.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_4134803
loop_
_publ_author_name
'Han, Xiao-Ni'
'Han, Ying'
'Chen, Chuan-Feng'
_publ_section_title
;
 Pagoda[4]arene and i-Pagoda[4]arene.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.0c00624
_journal_year                    2020
_chemical_formula_moiety         '1.7(C0.59 H1.18 Cl1.18), C68 H56 O8'
_chemical_formula_sum            'C69 H58 Cl2 O8'
_chemical_formula_weight         1086.05
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-10-22
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 98.056(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.7416(5)
_cell_length_b                   18.3691(6)
_cell_length_c                   18.8001(6)
_cell_measurement_reflns_used    4255
_cell_measurement_temperature    170.00(15)
_cell_measurement_theta_max      74.5570
_cell_measurement_theta_min      3.3690
_cell_volume                     5382.6(3)
_computing_cell_refinement       'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      170.00(15)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω     39.00 120.00   0.50   20.00    --   47.20  39.00 -38.00  162
  2  ω     90.00 164.00   0.50   45.00    --  103.25  39.00 -38.00  148
  3  ω    100.00 169.00   0.50   45.00    --  103.25  15.00 120.00  138
  4  ω     32.00 115.00   0.50   45.00    --  103.25 -39.00 166.00  166
  5  ω     -6.00  22.00   0.50   20.00    --   47.20 -39.00 166.00   56
  6  ω    -85.00 -35.00   0.50   20.00    --  -47.20 -39.00 166.00  100
  7  ω     27.00  69.00   0.50   20.00    --   47.20-125.00-180.00   84
  8  ω     90.00 116.00   0.50   45.00    --  103.25-125.00-180.00   52
  9  ω    -59.00  11.00   0.50   20.00    --  -47.20  39.00 -38.00  140
 10  ω    -55.00 -28.00   0.50   45.00    --  -99.00  77.00-180.00   54
 11  ω    -85.00 -60.00   0.50   45.00    --  -99.00  39.00 -38.00   50
 12  ω   -114.00 -38.00   0.50   45.00    --  -99.00  61.00-180.00  152
 13  ω   -119.00 -61.00   0.50   45.00    --  -99.00  77.00-180.00  116
 14  ω   -161.00 -86.00   0.50   45.00    --  -99.00 -45.00  30.00  150
 15  ω   -120.00 -93.00   0.50   20.00    --  -47.20-125.00 -60.00   54
 16  ω   -110.00 -25.00   0.50   45.00    --  -99.00  15.00 150.00  170
 17  ω    -59.00 -29.00   0.50   45.00    --  -99.00  45.00 150.00   60
 18  ω    -96.00 -67.00   0.50   45.00    --  -99.00  45.00 150.00   58
 19  ω   -116.00 -91.00   0.50   20.00    --  -47.20 -39.00 166.00   50
 20  ω   -151.00-126.00   0.50   45.00    --  -99.00 -39.00 166.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0797869000
_diffrn_orient_matrix_UB_12      -0.0183202000
_diffrn_orient_matrix_UB_13      0.0355552000
_diffrn_orient_matrix_UB_21      -0.0414581000
_diffrn_orient_matrix_UB_22      -0.0369622000
_diffrn_orient_matrix_UB_23      -0.0698635000
_diffrn_orient_matrix_UB_31      0.0410168000
_diffrn_orient_matrix_UB_32      -0.0730513000
_diffrn_orient_matrix_UB_33      0.0264978000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0763
_diffrn_reflns_av_unetI/netI     0.0660
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.948
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            19285
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.948
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.422
_diffrn_reflns_theta_min         3.380
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.572
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.37257
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.14e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'fluorescent light yellow'
_exptl_crystal_density_diffrn    1.340
_exptl_crystal_description       block
_exptl_crystal_F_000             2280
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.445
_refine_diff_density_min         -0.460
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     377
_refine_ls_number_reflns         5291
_refine_ls_number_restraints     54
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.1390
_refine_ls_R_factor_gt           0.0853
_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)+(0.1725P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2261
_refine_ls_wR_factor_ref         0.2763
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2929
_reflns_number_total             5291
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja0c00624_si_004.cif
_cod_data_source_block           tx1510
_cod_original_cell_volume        5382.5(3)
_cod_database_code               4134803
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         CHO
_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 99.70
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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. Uiso/Uaniso restraints and constraints
Cl1 \\sim C36 \\sim Cl1A \\sim C36A: within 1.7A with sigma of 0.02 and sigma
for terminal atoms of 0.04
Uanis(Cl1A) \\sim Ueq, Uanis(C36A) \\sim Ueq, Uanis(Cl1) \\sim Ueq, Uanis(C36)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Others
 Sof(Cl1A)=1-FVAR(1)
 Sof(C36A)=Sof(H36C)=Sof(H36D)=0.5*(1-FVAR(2))
 Sof(C36)=Sof(H36A)=Sof(H36B)=0.5*FVAR(2)
 Sof(Cl1)=FVAR(1)
 Fixed Sof: H15A(0.5) H15B(0.5) H31A(0.5) H31B(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C36(H36A,H36B), C36A(H36C,H36D), C15(H15A,H15B), C16(H16A,H16B), C31(H31A,H31B)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C9(H9), C10(H10), C12(H12), C19(H19), C20(H20),
 C22(H22), C26(H26), C27(H27), C29(H29)
4.c Idealised Me refined as rotating group:
 C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C35(H35A,H35B,
 H35C)
;
_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 4.172
_oxdiff_exptl_absorpt_empirical_full_min 0.273
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'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
Cl1 Cl 0.2372(3) 0.7844(3) 0.41962(14) 0.1133(16) Uani 0.588(13) 1 d . U . A 1
C36 C 0.250000 0.7369(14) 0.500000 0.165(7) Uani 0.588(13) 2 d S TU P A 1
H36A H 0.299570 0.705481 0.500288 0.198 Uiso 0.294(6) 1 calc R . . A 1
H36B H 0.200429 0.705482 0.499711 0.198 Uiso 0.294(6) 1 calc R . . A 1
Cl1A Cl 0.2007(7) 0.7504(6) 0.4356(5) 0.162(4) Uani 0.412(13) 1 d . U . A 2
C36A C 0.250000 0.7970(18) 0.500000 0.143(7) Uani 0.412(13) 2 d S TU P A 2
H36C H 0.208824 0.828242 0.518974 0.172 Uiso 0.206(6) 1 calc R . . A 2
H36D H 0.291177 0.828240 0.481025 0.172 Uiso 0.206(6) 1 calc R . . A 2
O1 O 0.17335(16) 1.08666(15) 0.35851(12) 0.0674(7) Uani 1 1 d . . . . .
O2 O 0.63922(17) 0.74029(16) 0.56166(14) 0.0747(8) Uani 1 1 d . . . . .
O3 O 0.48388(16) 0.77270(16) 0.27616(12) 0.0684(7) Uani 1 1 d . . . . .
O4 O 0.33144(18) 0.40913(16) 0.63636(13) 0.0766(8) Uani 1 1 d . . . . .
C1 C 0.2394(2) 1.0378(2) 0.36902(17) 0.0566(8) Uani 1 1 d . . . . .
C2 C 0.2662(2) 0.9996(2) 0.31024(18) 0.0648(10) Uani 1 1 d . . . . .
H2 H 0.239921 1.009084 0.263731 0.078 Uiso 1 1 calc R . . . .
C3 C 0.3293(2) 0.9498(2) 0.32140(18) 0.0648(10) Uani 1 1 d . . . . .
H3 H 0.345896 0.925196 0.282335 0.078 Uiso 1 1 calc R . . . .
C4 C 0.3713(2) 0.9339(2) 0.39179(17) 0.0574(9) Uani 1 1 d . . . . .
C5 C 0.4338(2) 0.8802(2) 0.40321(17) 0.0576(9) Uani 1 1 d . . . . .
H5 H 0.448444 0.855057 0.363759 0.069 Uiso 1 1 calc R . . . .
C6 C 0.47558(19) 0.8625(2) 0.47138(16) 0.0532(8) Uani 1 1 d . . . . .
C7 C 0.53665(19) 0.8043(2) 0.48253(17) 0.0541(8) Uani 1 1 d . . . . .
C8 C 0.5803(2) 0.7953(2) 0.55032(18) 0.0592(9) Uani 1 1 d . . . . .
C9 C 0.5647(2) 0.8413(2) 0.60846(18) 0.0638(10) Uani 1 1 d . . . . .
H9 H 0.596484 0.834618 0.653542 0.077 Uiso 1 1 calc R . . . .
C10 C 0.5044(2) 0.8945(2) 0.59912(18) 0.0605(9) Uani 1 1 d . . . . .
H10 H 0.493975 0.922629 0.638077 0.073 Uiso 1 1 calc R . . . .
C11 C 0.4565(2) 0.9076(2) 0.52933(16) 0.0532(8) Uani 1 1 d . . . . .
C12 C 0.3941(2) 0.9611(2) 0.51850(17) 0.0549(8) Uani 1 1 d . . . . .
H12 H 0.382913 0.988786 0.557515 0.066 Uiso 1 1 calc R . . . .
C13 C 0.3471(2) 0.97492(19) 0.45075(17) 0.0521(8) Uani 1 1 d . . . . .
C14 C 0.2784(2) 1.02666(19) 0.43883(17) 0.0533(8) Uani 1 1 d . . . . .
C15 C 0.250000 1.0698(3) 0.500000 0.0544(11) Uani 1 2 d S T P . .
H15A H 0.202911 1.101130 0.480240 0.065 Uiso 0.5 1 calc R . . . .
H15B H 0.297086 1.101134 0.519760 0.065 Uiso 0.5 1 calc R . . . .
C16 C 0.5542(2) 0.7548(2) 0.42088(18) 0.0562(9) Uani 1 1 d . . . . .
H16A H 0.575652 0.784473 0.384603 0.067 Uiso 1 1 calc R . . . .
H16B H 0.599319 0.720848 0.439080 0.067 Uiso 1 1 calc R . . . .
C17 C 0.4775(2) 0.7115(2) 0.38513(17) 0.0547(8) Uani 1 1 d . . . . .
C18 C 0.4434(2) 0.7231(2) 0.31429(18) 0.0596(9) Uani 1 1 d . . . . .
C19 C 0.3706(2) 0.6843(2) 0.28104(18) 0.0672(10) Uani 1 1 d . . . . .
H19 H 0.348187 0.694075 0.233552 0.081 Uiso 1 1 calc R . . . .
C20 C 0.3336(2) 0.6332(2) 0.31858(18) 0.0656(10) Uani 1 1 d . . . . .
H20 H 0.284506 0.609470 0.296894 0.079 Uiso 1 1 calc R . . . .
C21 C 0.3677(2) 0.6149(2) 0.38965(17) 0.0566(9) Uani 1 1 d . . . . .
C22 C 0.3324(2) 0.5592(2) 0.42595(17) 0.0571(9) Uani 1 1 d . . . . .
H22 H 0.284217 0.535033 0.403024 0.069 Uiso 1 1 calc R . . . .
C23 C 0.3662(2) 0.53797(19) 0.49533(16) 0.0529(8) Uani 1 1 d . . . . .
C24 C 0.3291(2) 0.4813(2) 0.53330(17) 0.0561(8) Uani 1 1 d . . . . .
C25 C 0.3697(2) 0.4623(2) 0.60063(18) 0.0589(9) Uani 1 1 d . . . . .
C26 C 0.4469(2) 0.4972(2) 0.63178(18) 0.0620(9) Uani 1 1 d . . . . .
H26 H 0.473733 0.482613 0.676752 0.074 Uiso 1 1 calc R . . . .
C27 C 0.4813(2) 0.5512(2) 0.59648(17) 0.0590(9) Uani 1 1 d . . . . .
H27 H 0.532011 0.572874 0.617553 0.071 Uiso 1 1 calc R . . . .
C28 C 0.4422(2) 0.57580(19) 0.52796(16) 0.0519(8) Uani 1 1 d . . . . .
C29 C 0.47663(19) 0.6318(2) 0.49237(17) 0.0542(9) Uani 1 1 d . . . . .
H29 H 0.525101 0.655550 0.515154 0.065 Uiso 1 1 calc R . . . .
C30 C 0.4416(2) 0.6543(2) 0.42331(16) 0.0534(8) Uani 1 1 d . . . . .
C31 C 0.250000 0.4397(3) 0.500000 0.0581(12) Uani 1 2 d S T P . .
H31A H 0.267199 0.408235 0.463085 0.070 Uiso 0.5 1 calc R . . . .
H31B H 0.232801 0.408238 0.536917 0.070 Uiso 0.5 1 calc R . . . .
C32 C 0.1198(3) 1.0849(3) 0.2911(2) 0.1026(17) Uani 1 1 d . . . . .
H32A H 0.149664 1.105824 0.254977 0.154 Uiso 1 1 calc GR . . . .
H32B H 0.068455 1.112244 0.294244 0.154 Uiso 1 1 calc GR . . . .
H32C H 0.104938 1.035354 0.278667 0.154 Uiso 1 1 calc GR . . . .
C33 C 0.7050(3) 0.7445(3) 0.6174(3) 0.1055(19) Uani 1 1 d . . . . .
H33A H 0.749447 0.710933 0.609409 0.158 Uiso 1 1 calc GR . . . .
H33B H 0.684024 0.732367 0.661506 0.158 Uiso 1 1 calc GR . . . .
H33C H 0.727666 0.793070 0.620514 0.158 Uiso 1 1 calc GR . . . .
C34 C 0.4458(3) 0.7907(3) 0.20528(19) 0.0798(12) Uani 1 1 d . . . . .
H34A H 0.441867 0.747727 0.175894 0.120 Uiso 1 1 calc GR . . . .
H34B H 0.480346 0.826402 0.185546 0.120 Uiso 1 1 calc GR . . . .
H34C H 0.389333 0.809996 0.206536 0.120 Uiso 1 1 calc GR . . . .
C35 C 0.3727(3) 0.3844(3) 0.70325(17) 0.0738(11) Uani 1 1 d . . . . .
H35A H 0.426906 0.363109 0.697276 0.111 Uiso 1 1 calc GR . . . .
H35B H 0.337422 0.348568 0.722099 0.111 Uiso 1 1 calc GR . . . .
H35C H 0.381774 0.424647 0.736003 0.111 Uiso 1 1 calc GR . . . .
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'
Cl Cl 0.3639 0.7018 '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
Cl1 C36 Cl1 119.5(16) . 2_556 ?
C1 O1 C32 117.3(3) . . ?
C8 O2 C33 120.1(3) . . ?
C18 O3 C34 118.6(3) . . ?
C25 O4 C35 119.2(3) . . ?
O1 C1 C2 121.0(3) . . ?
O1 C1 C14 117.5(3) . . ?
C14 C1 C2 121.6(3) . . ?
C3 C2 C1 120.5(3) . . ?
C2 C3 C4 121.4(3) . . ?
C3 C4 C13 118.1(3) . . ?
C5 C4 C3 121.0(3) . . ?
C5 C4 C13 120.8(3) . . ?
C4 C5 C6 122.7(3) . . ?
C5 C6 C7 121.9(3) . . ?
C5 C6 C11 116.2(3) . . ?
C7 C6 C11 121.8(3) . . ?
C6 C7 C16 121.5(3) . . ?
C8 C7 C6 117.7(3) . . ?
C8 C7 C16 120.8(3) . . ?
O2 C8 C7 118.4(3) . . ?
O2 C8 C9 120.2(3) . . ?
C7 C8 C9 121.4(3) . . ?
C10 C9 C8 121.3(3) . . ?
C9 C10 C11 120.4(3) . . ?
C6 C11 C10 117.2(3) . . ?
C12 C11 C6 121.2(3) . . ?
C12 C11 C10 121.6(3) . . ?
C11 C12 C13 122.4(3) . . ?
C12 C13 C4 116.2(3) . . ?
C12 C13 C14 123.5(3) . . ?
C14 C13 C4 120.2(3) . . ?
C1 C14 C13 118.1(3) . . ?
C1 C14 C15 120.3(3) . . ?
C13 C14 C15 121.6(3) . . ?
C14 C15 C14 116.9(4) . 2_556 ?
C17 C16 C7 115.4(3) . . ?
C18 C17 C16 121.5(3) . . ?
C18 C17 C30 118.0(3) . . ?
C30 C17 C16 120.4(3) . . ?
O3 C18 C17 117.4(3) . . ?
O3 C18 C19 120.6(3) . . ?
C17 C18 C19 121.9(3) . . ?
C20 C19 C18 119.9(3) . . ?
C19 C20 C21 121.6(3) . . ?
C20 C21 C30 118.4(3) . . ?
C22 C21 C20 121.0(3) . . ?
C22 C21 C30 120.6(3) . . ?
C21 C22 C23 122.6(3) . . ?
C22 C23 C24 122.8(3) . . ?
C22 C23 C28 116.6(3) . . ?
C24 C23 C28 120.6(3) . . ?
C23 C24 C31 121.9(3) . . ?
C25 C24 C23 118.2(3) . . ?
C25 C24 C31 119.9(3) . . ?
O4 C25 C24 116.7(3) . . ?
O4 C25 C26 121.8(3) . . ?
C24 C25 C26 121.5(3) . . ?
C27 C26 C25 120.4(3) . . ?
C26 C27 C28 121.9(3) . . ?
C27 C28 C23 117.3(3) . . ?
C29 C28 C23 120.7(3) . . ?
C29 C28 C27 121.9(3) . . ?
C28 C29 C30 122.7(3) . . ?
C17 C30 C21 120.0(3) . . ?
C29 C30 C17 123.3(3) . . ?
C29 C30 C21 116.7(3) . . ?
C24 C31 C24 119.6(4) 2_556 . ?
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
Cl1 C36 1.733(14) . ?
Cl1A C36A 1.59(2) . ?
O1 C1 1.367(4) . ?
O1 C32 1.420(5) . ?
O2 C8 1.367(4) . ?
O2 C33 1.369(5) . ?
O3 C18 1.371(4) . ?
O3 C34 1.421(4) . ?
O4 C25 1.372(4) . ?
O4 C35 1.407(4) . ?
C1 C2 1.422(5) . ?
C1 C14 1.384(4) . ?
C2 C3 1.345(5) . ?
C3 C4 1.424(5) . ?
C4 C5 1.388(5) . ?
C4 C13 1.435(5) . ?
C5 C6 1.395(4) . ?
C6 C7 1.433(5) . ?
C6 C11 1.433(5) . ?
C7 C8 1.371(5) . ?
C7 C16 1.529(5) . ?
C8 C9 1.430(5) . ?
C9 C10 1.356(5) . ?
C10 C11 1.439(5) . ?
C11 C12 1.384(5) . ?
C12 C13 1.404(5) . ?
C13 C14 1.434(5) . ?
C14 C15 1.515(4) . ?
C16 C17 1.522(5) . ?
C17 C18 1.381(5) . ?
C17 C30 1.433(5) . ?
C18 C19 1.418(5) . ?
C19 C20 1.355(5) . ?
C20 C21 1.409(5) . ?
C21 C22 1.390(5) . ?
C21 C30 1.438(5) . ?
C22 C23 1.393(4) . ?
C23 C24 1.432(5) . ?
C23 C28 1.445(5) . ?
C24 C25 1.380(5) . ?
C24 C31 1.519(4) . ?
C25 C26 1.425(5) . ?
C26 C27 1.348(5) . ?
C27 C28 1.421(5) . ?
C28 C29 1.378(5) . ?
C29 C30 1.400(4) . ?
