#------------------------------------------------------------------------------
#$Date: 2022-01-23 00:48:41 +0200 (Sun, 23 Jan 2022) $
#$Revision: 272204 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/96/7129604.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_7129604
loop_
_publ_author_name
'Yao, Yong'
'Lu, Bing'
'Yan, Xin'
'Wang, Jian'
'Jing, Danni'
'Bei, Jiali'
'Cai, Yan'
_publ_section_title
;
 Rim-Differentiated Pillar[5]arene Based Nonporous Adaptive Crystals
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D1CC07124F
_journal_year                    2022
_chemical_formula_moiety         'C65 H60 O20, 2(C H2 Cl2) '
_chemical_formula_sum            'C67 H64 Cl4 O20'
_chemical_formula_weight         1330.98
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2013-06-23 deposited with the CCDC.	2022-01-21 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 95.564(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.3459(7)
_cell_length_b                   15.9668(6)
_cell_length_c                   21.2957(8)
_cell_measurement_reflns_used    5554
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      67.4126
_cell_measurement_theta_min      2.9448
_cell_volume                     6547.1(4)
_computing_cell_refinement       'CrysAlis PRO (Agilent Technologies, 2011)'
_computing_data_collection       'CrysAlis PRO'
_computing_data_reduction        'CrysAlis PRO'
_computing_molecular_graphics    'OLEX2 (Dolomanov et al., 2009)'
_computing_publication_material  OLEX2
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      140(2)
_diffrn_detector_area_resol_mean 10.3592
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0519
_diffrn_reflns_av_sigmaI/netI    0.0638
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            24304
_diffrn_reflns_theta_full        65.09
_diffrn_reflns_theta_max         65.09
_diffrn_reflns_theta_min         2.95
_exptl_absorpt_coefficient_mu    2.267
_exptl_absorpt_correction_T_max  0.7131
_exptl_absorpt_correction_T_min  0.4092
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis PRO (Agilent Technologies, 2011) 
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2776
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.160
_refine_diff_density_min         -0.919
_refine_diff_density_rms         0.066
_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     841
_refine_ls_number_reflns         11115
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0985
_refine_ls_R_factor_gt           0.0673
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1002P)²+3.9782P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1752
_refine_ls_wR_factor_ref         0.2049
_reflns_number_gt                7588
_reflns_number_total             11115
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d1cc07124f2.cif
_cod_data_source_block           130321_yy_quezhi
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7129604
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.63518(8) 0.16167(10) 0.78118(8) 0.0884(4) Uani 1 1 d . . .
Cl2 Cl 0.57496(11) 0.32490(12) 0.75646(12) 0.1251(7) Uani 1 1 d . . .
C3 Cl 0.414(2) 0.432(3) 0.743(2) 0.111(5) Uani 0.546(3) 1 d P A 1
C3A Cl 0.402(3) 0.416(4) 0.750(3) 0.111(5) Uani 0.454(3) 1 d P A 2
C4A Cl 0.2779(3) 0.4847(3) 0.7712(2) 0.1249(10) Uani 0.454(3) 1 d P A 2
C4 Cl 0.3013(2) 0.5467(3) 0.7214(2) 0.1249(10) Uani 0.546(3) 1 d P A 1
O5 O 0.53196(12) 0.44253(14) 0.94269(11) 0.0354(5) Uani 1 1 d . . .
O13 O 0.51233(12) 0.44539(15) 0.57047(12) 0.0409(6) Uani 1 1 d . . .
O17 O 0.34409(12) 0.21575(15) 0.64716(12) 0.0409(6) Uani 1 1 d . . .
O1 O 0.35744(13) 0.21921(16) 0.88289(12) 0.0441(6) Uani 1 1 d . . .
O4 O 0.49939(13) -0.02585(15) 0.76359(11) 0.0405(6) Uani 1 1 d . . .
O9 O 0.63367(11) 0.58826(14) 0.76557(11) 0.0352(5) Uani 1 1 d . . .
O16 O 0.77131(12) 0.33885(15) 0.67223(12) 0.0389(6) Uani 1 1 d . . .
O6 O 0.49982(14) 0.60274(16) 0.91293(12) 0.0442(6) Uani 1 1 d . . .
O20 O 0.60641(12) 0.13091(15) 0.58471(13) 0.0427(6) Uani 1 1 d . . .
O12 O 0.76966(12) 0.32797(15) 0.89683(11) 0.0364(5) Uani 1 1 d . . .
O18 O 0.23517(14) 0.2832(2) 0.70062(14) 0.0572(7) Uani 1 1 d . . .
O11 O 0.46707(13) 0.67752(18) 0.73862(14) 0.0510(7) Uani 1 1 d . . .
O8 O 0.60863(12) 0.11047(15) 0.97063(13) 0.0425(6) Uani 1 1 d . . .
O15 O 0.38797(13) 0.60439(16) 0.57646(13) 0.0466(6) Uani 1 1 d . . .
O14 O 0.37454(14) 0.46758(18) 0.55593(14) 0.0539(7) Uani 1 1 d . . .
O2 O 0.31484(15) 0.3677(2) 0.92664(15) 0.0597(8) Uani 1 1 d . . .
O7 O 0.38682(14) 0.56904(17) 0.89500(13) 0.0479(6) Uani 1 1 d . . .
O10 O 0.56811(15) 0.7243(2) 0.71050(16) 0.0628(8) Uani 1 1 d . . .
O19 O 0.21405(15) 0.3679(2) 0.61783(15) 0.0618(8) Uani 1 1 d . . .
O3 O 0.20795(15) 0.3336(2) 0.88785(15) 0.0633(8) Uani 1 1 d . . .
C1 C 0.41163(17) 0.0763(2) 0.75966(16) 0.0329(7) Uani 1 1 d . . .
C2 C 0.46525(17) 0.0345(2) 0.79540(16) 0.0326(7) Uani 1 1 d . . .
C5 C 0.48137(17) 0.0545(2) 0.85926(16) 0.0324(7) Uani 1 1 d . . .
H5 H 0.5173 0.0247 0.8833 0.039 Uiso 1 1 calc R . .
C67 C 0.3290(8) 0.4618(9) 0.7684(6) 0.105(5) Uani 0.546(3) 1 d P A 1
H67A H 0.2956 0.4149 0.7623 0.126 Uiso 0.546(3) 1 calc PR A 1
H67B H 0.3339 0.4778 0.8135 0.126 Uiso 0.546(3) 1 calc PR A 1
C6 C 0.44575(17) 0.1170(2) 0.88782(16) 0.0324(7) Uani 1 1 d . . .
C7 C 0.39149(17) 0.1577(2) 0.85183(16) 0.0339(7) Uani 1 1 d . . .
C8 C 0.37485(17) 0.1373(2) 0.78863(16) 0.0356(8) Uani 1 1 d . . .
H8 H 0.3377 0.1656 0.7650 0.043 Uiso 1 1 calc R . .
C9 C 0.2994(2) 0.2583(3) 0.84986(19) 0.0467(9) Uani 1 1 d . . .
H9A H 0.2617 0.2173 0.8398 0.056 Uiso 1 1 calc R . .
H9B H 0.3123 0.2831 0.8100 0.056 Uiso 1 1 calc R . .
C10 C 0.2765(2) 0.3255(3) 0.89269(18) 0.0430(9) Uani 1 1 d . . .
C11 C 0.1813(3) 0.3968(4) 0.9279(3) 0.0738(14) Uani 1 1 d . . .
H11A H 0.2009 0.4515 0.9185 0.111 Uiso 1 1 calc R . .
H11B H 0.1945 0.3827 0.9722 0.111 Uiso 1 1 calc R . .
H11C H 0.1306 0.3990 0.9202 0.111 Uiso 1 1 calc R . .
C12 C 0.55731(19) -0.0688(2) 0.79651(18) 0.0415(8) Uani 1 1 d . . .
H12A H 0.5863 -0.0278 0.8220 0.050 Uiso 1 1 calc R . .
H12B H 0.5861 -0.0934 0.7653 0.050 Uiso 1 1 calc R . .
C13 C 0.53628(19) -0.1356(2) 0.83819(18) 0.0403(8) Uani 1 1 d . . .
C14 C 0.5230(2) -0.1921(3) 0.8706(2) 0.0481(9) Uani 1 1 d . . .
H14 H 0.5123 -0.2376 0.8968 0.058 Uiso 1 1 calc R . .
C15 C 0.46685(17) 0.1427(2) 0.95534(16) 0.0331(7) Uani 1 1 d . . .
H15A H 0.4861 0.0937 0.9796 0.040 Uiso 1 1 calc R . .
H15B H 0.4255 0.1625 0.9750 0.040 Uiso 1 1 calc R . .
C16 C 0.52091(17) 0.2120(2) 0.95781(15) 0.0310(7) Uani 1 1 d . . .
C17 C 0.59176(17) 0.1941(2) 0.96430(15) 0.0324(7) Uani 1 1 d . . .
C18 C 0.64049(17) 0.2583(2) 0.96481(15) 0.0315(7) Uani 1 1 d . . .
H18 H 0.6885 0.2449 0.9702 0.038 Uiso 1 1 calc R . .
C19 C 0.62041(17) 0.3414(2) 0.95765(14) 0.0310(7) Uani 1 1 d . . .
C1A C 0.54933(17) 0.3587(2) 0.94976(15) 0.0310(7) Uani 1 1 d . . .
C1B C 0.50058(17) 0.2951(2) 0.95085(15) 0.0320(7) Uani 1 1 d . . .
H1B H 0.4525 0.3086 0.9468 0.038 Uiso 1 1 calc R . .
C20 C 0.46115(17) 0.4609(2) 0.92684(17) 0.0360(8) Uani 1 1 d . . .
H20A H 0.4342 0.4471 0.9627 0.043 Uiso 1 1 calc R . .
H20B H 0.4428 0.4270 0.8900 0.043 Uiso 1 1 calc R . .
C21 C 0.45414(19) 0.5521(2) 0.91151(16) 0.0366(8) Uani 1 1 d . . .
C22 C 0.3703(3) 0.6541(3) 0.8772(2) 0.0586(11) Uani 1 1 d . . .
H22A H 0.3976 0.6709 0.8428 0.088 Uiso 1 1 calc R . .
H22B H 0.3813 0.6910 0.9136 0.088 Uiso 1 1 calc R . .
H22C H 0.3207 0.6584 0.8630 0.088 Uiso 1 1 calc R . .
C23 C 0.67817(18) 0.0867(2) 0.96133(18) 0.0389(8) Uani 1 1 d . . .
H23A H 0.7107 0.1037 0.9979 0.047 Uiso 1 1 calc R . .
H23B H 0.6930 0.1133 0.9228 0.047 Uiso 1 1 calc R . .
C24 C 0.67676(18) -0.0046(2) 0.95481(18) 0.0399(8) Uani 1 1 d . . .
C25 C 0.6733(2) -0.0774(3) 0.9490(2) 0.0462(9) Uani 1 1 d . . .
H25 H 0.6705 -0.1365 0.9443 0.055 Uiso 1 1 calc R . .
C26 C 0.67280(17) 0.4119(2) 0.95818(15) 0.0317(7) Uani 1 1 d . . .
H26A H 0.6547 0.4611 0.9796 0.038 Uiso 1 1 calc R . .
H26B H 0.7164 0.3941 0.9828 0.038 Uiso 1 1 calc R . .
C27 C 0.68866(16) 0.4372(2) 0.89281(15) 0.0297(7) Uani 1 1 d . . .
C28 C 0.73909(16) 0.3937(2) 0.86287(15) 0.0297(7) Uani 1 1 d . . .
C29 C 0.75501(16) 0.4179(2) 0.80349(15) 0.0311(7) Uani 1 1 d . . .
H29 H 0.7910 0.3896 0.7847 0.037 Uiso 1 1 calc R . .
C30 C 0.71934(16) 0.4827(2) 0.77069(15) 0.0296(7) Uani 1 1 d . . .
C31 C 0.66785(16) 0.52400(19) 0.79970(15) 0.0298(7) Uani 1 1 d . . .
C32 C 0.65335(16) 0.5021(2) 0.86000(15) 0.0304(7) Uani 1 1 d . . .
H32 H 0.6186 0.5320 0.8793 0.037 Uiso 1 1 calc R . .
C33 C 0.56576(17) 0.6063(2) 0.78054(17) 0.0377(8) Uani 1 1 d . . .
H33A H 0.5669 0.6240 0.8252 0.045 Uiso 1 1 calc R . .
H33B H 0.5364 0.5556 0.7746 0.045 Uiso 1 1 calc R . .
C34 C 0.53594(18) 0.6755(2) 0.73786(16) 0.0365(8) Uani 1 1 d . . .
C35 C 0.4315(2) 0.7456(3) 0.7043(2) 0.0623(12) Uani 1 1 d . . .
H35A H 0.4380 0.7407 0.6594 0.093 Uiso 1 1 calc R . .
H35B H 0.4505 0.7991 0.7205 0.093 Uiso 1 1 calc R . .
H35C H 0.3818 0.7431 0.7098 0.093 Uiso 1 1 calc R . .
C36 C 0.81915(19) 0.2799(2) 0.86752(17) 0.0399(8) Uani 1 1 d . . .
H36A H 0.8597 0.3149 0.8596 0.048 Uiso 1 1 calc R . .
H36B H 0.7983 0.2571 0.8268 0.048 Uiso 1 1 calc R . .
C37 C 0.8402(2) 0.2120(2) 0.91113(18) 0.0425(9) Uani 1 1 d . . .
C38 C 0.8559(2) 0.1575(3) 0.9470(2) 0.0542(10) Uani 1 1 d . . .
H38 H 0.8685 0.1135 0.9759 0.065 Uiso 1 1 calc R . .
C39 C 0.73256(17) 0.5016(2) 0.70317(16) 0.0320(7) Uani 1 1 d . . .
H39A H 0.7219 0.5611 0.6936 0.038 Uiso 1 1 calc R . .
H39B H 0.7821 0.4918 0.6976 0.038 Uiso 1 1 calc R . .
C40 C 0.68756(17) 0.4461(2) 0.65838(15) 0.0305(7) Uani 1 1 d . . .
C41 C 0.70705(16) 0.3646(2) 0.64486(15) 0.0313(7) Uani 1 1 d . . .
C42 C 0.66431(17) 0.3140(2) 0.60494(16) 0.0346(7) Uani 1 1 d . . .
H42 H 0.6799 0.2598 0.5944 0.042 Uiso 1 1 calc R . .
C43 C 0.59880(17) 0.3411(2) 0.57997(15) 0.0322(7) Uani 1 1 d . . .
C44 C 0.57871(17) 0.4218(2) 0.59520(15) 0.0327(7) Uani 1 1 d . . .
C45 C 0.62283(17) 0.4734(2) 0.63281(15) 0.0315(7) Uani 1 1 d . . .
H45 H 0.6084 0.5288 0.6413 0.038 Uiso 1 1 calc R . .
C46 C 0.48724(18) 0.5218(2) 0.59177(18) 0.0378(8) Uani 1 1 d . . .
H46A H 0.5115 0.5691 0.5733 0.045 Uiso 1 1 calc R . .
H46B H 0.4957 0.5253 0.6383 0.045 Uiso 1 1 calc R . .
C47 C 0.41030(18) 0.5265(2) 0.57179(16) 0.0359(8) Uani 1 1 d . . .
C48 C 0.3146(2) 0.6165(3) 0.5571(2) 0.0586(11) Uani 1 1 d . . .
H48A H 0.3040 0.5968 0.5137 0.088 Uiso 1 1 calc R . .
H48B H 0.3032 0.6762 0.5595 0.088 Uiso 1 1 calc R . .
H48C H 0.2870 0.5847 0.5852 0.088 Uiso 1 1 calc R . .
C49 C 0.7850(2) 0.2511(2) 0.67456(18) 0.0418(8) Uani 1 1 d . . .
H49A H 0.7428 0.2214 0.6851 0.050 Uiso 1 1 calc R . .
H49B H 0.8223 0.2399 0.7087 0.050 Uiso 1 1 calc R . .
C50 C 0.80599(19) 0.2176(2) 0.61543(19) 0.0411(9) Uani 1 1 d . . .
C51 C 0.8246(2) 0.1903(3) 0.5688(2) 0.0516(10) Uani 1 1 d . . .
H51 H 0.8397 0.1682 0.5310 0.062 Uiso 1 1 calc R . .
C52 C 0.55229(17) 0.2827(2) 0.53897(15) 0.0332(7) Uani 1 1 d . . .
H52A H 0.5192 0.3162 0.5108 0.040 Uiso 1 1 calc R . .
H52B H 0.5810 0.2493 0.5121 0.040 Uiso 1 1 calc R . .
C53 C 0.51223(16) 0.2241(2) 0.57762(15) 0.0311(7) Uani 1 1 d . . .
C54 C 0.53956(17) 0.1475(2) 0.59966(16) 0.0337(7) Uani 1 1 d . . .
C55 C 0.50099(18) 0.0947(2) 0.63456(16) 0.0344(7) Uani 1 1 d . . .
H55 H 0.5199 0.0422 0.6484 0.041 Uiso 1 1 calc R . .
C56 C 0.43542(17) 0.1171(2) 0.64954(15) 0.0335(7) Uani 1 1 d . . .
C57 C 0.40905(17) 0.1943(2) 0.62939(16) 0.0337(7) Uani 1 1 d . . .
C58 C 0.44634(17) 0.2463(2) 0.59298(16) 0.0338(7) Uani 1 1 d . . .
H58 H 0.4266 0.2980 0.5782 0.041 Uiso 1 1 calc R . .
C59 C 0.31377(19) 0.2892(2) 0.62002(19) 0.0434(9) Uani 1 1 d . . .
H59A H 0.3010 0.2804 0.5744 0.052 Uiso 1 1 calc R . .
H59B H 0.3475 0.3359 0.6251 0.052 Uiso 1 1 calc R . .
C60 C 0.25025(18) 0.3106(2) 0.65191(18) 0.0396(8) Uani 1 1 d . . .
C61 C 0.1524(2) 0.4008(4) 0.6418(3) 0.0716(14) Uani 1 1 d . . .
H61A H 0.1284 0.4382 0.6104 0.107 Uiso 1 1 calc R . .
H61B H 0.1653 0.4320 0.6808 0.107 Uiso 1 1 calc R . .
H61C H 0.1215 0.3544 0.6505 0.107 Uiso 1 1 calc R . .
C62 C 0.6376(2) 0.0527(2) 0.60372(19) 0.0443(9) Uani 1 1 d . . .
H62A H 0.6287 0.0409 0.6479 0.053 Uiso 1 1 calc R . .
H62B H 0.6885 0.0567 0.6022 0.053 Uiso 1 1 calc R . .
C63 C 0.6106(2) -0.0165(3) 0.5634(2) 0.0526(10) Uani 1 1 d . . .
C64 C 0.5894(3) -0.0701(3) 0.5291(3) 0.0826(17) Uani 1 1 d . . .
H64 H 0.5722 -0.1136 0.5014 0.099 Uiso 1 1 calc R . .
C65 C 0.39537(18) 0.0590(2) 0.68987(16) 0.0366(8) Uani 1 1 d . . .
H65A H 0.3449 0.0663 0.6783 0.044 Uiso 1 1 calc R . .
H65B H 0.4073 0.0002 0.6810 0.044 Uiso 1 1 calc R . .
C66 C 0.5627(4) 0.2303(4) 0.7851(4) 0.101(2) Uani 1 1 d . . .
H66A H 0.5214 0.2049 0.7614 0.122 Uiso 1 1 calc R . .
H66B H 0.5528 0.2357 0.8297 0.122 Uiso 1 1 calc R . .
C67A C 0.3505(10) 0.5115(11) 0.7288(10) 0.111(6) Uani 0.454(3) 1 d P A 2
H67C H 0.3741 0.5633 0.7448 0.133 Uiso 0.454(3) 1 calc PR A 2
H67D H 0.3376 0.5161 0.6827 0.133 Uiso 0.454(3) 1 calc PR A 2
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
C1A O5 C20 116.5(3) . . ?
C44 O13 C46 116.6(3) . . ?
C57 O17 C59 116.4(3) . . ?
C7 O1 C9 117.9(3) . . ?
C2 O4 C12 118.7(3) . . ?
C31 O9 C33 116.1(3) . . ?
C41 O16 C49 117.6(3) . . ?
C54 O20 C62 118.6(3) . . ?
C28 O12 C36 117.1(3) . . ?
C34 O11 C35 116.1(3) . . ?
C17 O8 C23 117.4(3) . . ?
C47 O15 C48 114.9(3) . . ?
C21 O7 C22 116.4(3) . . ?
C60 O19 C61 118.0(4) . . ?
C10 O3 C11 115.6(4) . . ?
C8 C1 C2 118.7(3) . . ?
C8 C1 C65 119.9(3) . . ?
C2 C1 C65 121.4(3) . . ?
O4 C2 C1 115.6(3) . . ?
O4 C2 C5 124.2(3) . . ?
C1 C2 C5 120.2(3) . . ?
C6 C5 C2 121.1(3) . . ?
C6 C5 H5 119.5 . . ?
C2 C5 H5 119.5 . . ?
C4 C67 C3 105.5(17) . . ?
C4 C67 H67A 110.6 . . ?
C3 C67 H67A 110.6 . . ?
C4 C67 H67B 110.6 . . ?
C3 C67 H67B 110.6 . . ?
H67A C67 H67B 108.8 . . ?
C5 C6 C7 118.2(3) . . ?
C5 C6 C15 120.8(3) . . ?
C7 C6 C15 120.9(3) . . ?
O1 C7 C8 123.5(3) . . ?
O1 C7 C6 115.7(3) . . ?
C8 C7 C6 120.8(3) . . ?
C1 C8 C7 121.0(3) . . ?
C1 C8 H8 119.5 . . ?
C7 C8 H8 119.5 . . ?
O1 C9 C10 106.3(3) . . ?
O1 C9 H9A 110.5 . . ?
C10 C9 H9A 110.5 . . ?
O1 C9 H9B 110.5 . . ?
C10 C9 H9B 110.5 . . ?
H9A C9 H9B 108.7 . . ?
O2 C10 O3 123.3(4) . . ?
O2 C10 C9 124.7(4) . . ?
O3 C10 C9 112.0(3) . . ?
O3 C11 H11A 109.5 . . ?
O3 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
O3 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O4 C12 C13 113.1(3) . . ?
O4 C12 H12A 109.0 . . ?
C13 C12 H12A 109.0 . . ?
O4 C12 H12B 109.0 . . ?
C13 C12 H12B 109.0 . . ?
H12A C12 H12B 107.8 . . ?
C14 C13 C12 175.7(4) . . ?
C13 C14 H14 180.0 . . ?
C6 C15 C16 110.6(3) . . ?
C6 C15 H15A 109.5 . . ?
C16 C15 H15A 109.5 . . ?
C6 C15 H15B 109.5 . . ?
C16 C15 H15B 109.5 . . ?
H15A C15 H15B 108.1 . . ?
C1B C16 C17 118.2(3) . . ?
C1B C16 C15 120.4(3) . . ?
C17 C16 C15 121.4(3) . . ?
O8 C17 C18 124.0(3) . . ?
O8 C17 C16 115.4(3) . . ?
C18 C17 C16 120.6(3) . . ?
C19 C18 C17 121.4(3) . . ?
C19 C18 H18 119.3 . . ?
C17 C18 H18 119.3 . . ?
C18 C19 C1A 117.7(3) . . ?
C18 C19 C26 122.0(3) . . ?
C1A C19 C26 120.3(3) . . ?
O5 C1A C1B 123.5(3) . . ?
O5 C1A C19 115.5(3) . . ?
C1B C1A C19 121.1(3) . . ?
C16 C1B C1A 121.0(3) . . ?
C16 C1B H1B 119.5 . . ?
C1A C1B H1B 119.5 . . ?
O5 C20 C21 108.7(3) . . ?
O5 C20 H20A 110.0 . . ?
C21 C20 H20A 110.0 . . ?
O5 C20 H20B 110.0 . . ?
C21 C20 H20B 110.0 . . ?
H20A C20 H20B 108.3 . . ?
O6 C21 O7 124.4(3) . . ?
O6 C21 C20 127.0(3) . . ?
O7 C21 C20 108.6(3) . . ?
O7 C22 H22A 109.5 . . ?
O7 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
O7 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O8 C23 C24 105.6(3) . . ?
O8 C23 H23A 110.6 . . ?
C24 C23 H23A 110.6 . . ?
O8 C23 H23B 110.6 . . ?
C24 C23 H23B 110.6 . . ?
H23A C23 H23B 108.8 . . ?
C25 C24 C23 177.7(4) . . ?
C24 C25 H25 180.0 . . ?
C27 C26 C19 112.9(3) . . ?
C27 C26 H26A 109.0 . . ?
C19 C26 H26A 109.0 . . ?
C27 C26 H26B 109.0 . . ?
C19 C26 H26B 109.0 . . ?
H26A C26 H26B 107.8 . . ?
C32 C27 C28 118.1(3) . . ?
C32 C27 C26 121.9(3) . . ?
C28 C27 C26 120.0(3) . . ?
O12 C28 C29 124.8(3) . . ?
O12 C28 C27 115.0(3) . . ?
C29 C28 C27 120.3(3) . . ?
C28 C29 C30 121.4(3) . . ?
C28 C29 H29 119.3 . . ?
C30 C29 H29 119.3 . . ?
C31 C30 C29 118.1(3) . . ?
C31 C30 C39 121.5(3) . . ?
C29 C30 C39 120.2(3) . . ?
C32 C31 O9 122.9(3) . . ?
C32 C31 C30 120.7(3) . . ?
O9 C31 C30 116.4(3) . . ?
C31 C32 C27 121.3(3) . . ?
C31 C32 H32 119.4 . . ?
C27 C32 H32 119.4 . . ?
O9 C33 C34 108.8(3) . . ?
O9 C33 H33A 109.9 . . ?
C34 C33 H33A 109.9 . . ?
O9 C33 H33B 109.9 . . ?
C34 C33 H33B 109.9 . . ?
H33A C33 H33B 108.3 . . ?
O10 C34 O11 124.2(3) . . ?
O10 C34 C33 126.1(3) . . ?
O11 C34 C33 109.5(3) . . ?
O11 C35 H35A 109.5 . . ?
O11 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
O11 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O12 C36 C37 106.3(3) . . ?
O12 C36 H36A 110.5 . . ?
C37 C36 H36A 110.5 . . ?
O12 C36 H36B 110.5 . . ?
C37 C36 H36B 110.5 . . ?
H36A C36 H36B 108.7 . . ?
C38 C37 C36 178.5(4) . . ?
C37 C38 H38 180.0 . . ?
C40 C39 C30 110.0(3) . . ?
C40 C39 H39A 109.7 . . ?
C30 C39 H39A 109.7 . . ?
C40 C39 H39B 109.7 . . ?
C30 C39 H39B 109.7 . . ?
H39A C39 H39B 108.2 . . ?
C45 C40 C41 117.8(3) . . ?
C45 C40 C39 120.3(3) . . ?
C41 C40 C39 121.8(3) . . ?
O16 C41 C42 122.9(3) . . ?
O16 C41 C40 116.2(3) . . ?
C42 C41 C40 120.9(3) . . ?
C41 C42 C43 121.2(3) . . ?
C41 C42 H42 119.4 . . ?
C43 C42 H42 119.4 . . ?
C44 C43 C42 117.5(3) . . ?
C44 C43 C52 122.8(3) . . ?
C42 C43 C52 119.7(3) . . ?
C45 C44 O13 123.5(3) . . ?
C45 C44 C43 121.0(3) . . ?
O13 C44 C43 115.5(3) . . ?
C44 C45 C40 121.4(3) . . ?
C44 C45 H45 119.3 . . ?
C40 C45 H45 119.3 . . ?
O13 C46 C47 108.3(3) . . ?
O13 C46 H46A 110.0 . . ?
C47 C46 H46A 110.0 . . ?
O13 C46 H46B 110.0 . . ?
C47 C46 H46B 110.0 . . ?
H46A C46 H46B 108.4 . . ?
O14 C47 O15 125.2(3) . . ?
O14 C47 C46 124.6(3) . . ?
O15 C47 C46 110.2(3) . . ?
O15 C48 H48A 109.5 . . ?
O15 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
O15 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O16 C49 C50 113.3(3) . . ?
O16 C49 H49A 108.9 . . ?
C50 C49 H49A 108.9 . . ?
O16 C49 H49B 108.9 . . ?
C50 C49 H49B 108.9 . . ?
H49A C49 H49B 107.7 . . ?
C51 C50 C49 178.2(4) . . ?
C50 C51 H51 180.0 . . ?
C53 C52 C43 112.1(3) . . ?
C53 C52 H52A 109.2 . . ?
C43 C52 H52A 109.2 . . ?
C53 C52 H52B 109.2 . . ?
C43 C52 H52B 109.2 . . ?
H52A C52 H52B 107.9 . . ?
C58 C53 C54 118.0(3) . . ?
C58 C53 C52 120.1(3) . . ?
C54 C53 C52 121.9(3) . . ?
O20 C54 C55 124.7(3) . . ?
O20 C54 C53 114.9(3) . . ?
C55 C54 C53 120.4(3) . . ?
C56 C55 C54 121.2(3) . . ?
C56 C55 H55 119.4 . . ?
C54 C55 H55 119.4 . . ?
C55 C56 C57 118.4(3) . . ?
C55 C56 C65 119.9(3) . . ?
C57 C56 C65 121.6(3) . . ?
C58 C57 C56 120.7(3) . . ?
C58 C57 O17 122.6(3) . . ?
C56 C57 O17 116.7(3) . . ?
C57 C58 C53 121.1(3) . . ?
C57 C58 H58 119.4 . . ?
C53 C58 H58 119.4 . . ?
O17 C59 C60 109.3(3) . . ?
O17 C59 H59A 109.8 . . ?
C60 C59 H59A 109.8 . . ?
O17 C59 H59B 109.8 . . ?
C60 C59 H59B 109.8 . . ?
H59A C59 H59B 108.3 . . ?
O18 C60 O19 124.8(3) . . ?
O18 C60 C59 126.3(3) . . ?
O19 C60 C59 108.8(3) . . ?
O19 C61 H61A 109.5 . . ?
O19 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
O19 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
O20 C62 C63 112.1(3) . . ?
O20 C62 H62A 109.2 . . ?
C63 C62 H62A 109.2 . . ?
O20 C62 H62B 109.2 . . ?
C63 C62 H62B 109.2 . . ?
H62A C62 H62B 107.9 . . ?
C64 C63 C62 177.5(6) . . ?
C63 C64 H64 180.0 . . ?
C1 C65 C56 111.9(3) . . ?
C1 C65 H65A 109.2 . . ?
C56 C65 H65A 109.2 . . ?
C1 C65 H65B 109.2 . . ?
C56 C65 H65B 109.2 . . ?
H65A C65 H65B 107.9 . . ?
Cl2 C66 Cl1 113.6(4) . . ?
Cl2 C66 H66A 108.8 . . ?
Cl1 C66 H66A 108.8 . . ?
Cl2 C66 H66B 108.8 . . ?
Cl1 C66 H66B 108.8 . . ?
H66A C66 H66B 107.7 . . ?
C4A C67A C3A 96.2(15) . . ?
C4A C67A H67C 112.5 . . ?
C3A C67A H67C 112.5 . . ?
C4A C67A H67D 112.5 . . ?
C3A C67A H67D 112.5 . . ?
H67C C67A H67D 110.0 . . ?
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 C66 1.789(7) . ?
Cl2 C66 1.655(6) . ?
C3 C67 1.84(5) . ?
C3A C67A 1.85(7) . ?
C4A C67A 1.793(15) . ?
C4 C67 1.739(14) . ?
O5 C1A 1.385(4) . ?
O5 C20 1.409(4) . ?
O13 C44 1.392(4) . ?
O13 C46 1.405(4) . ?
O17 C57 1.390(4) . ?
O17 C59 1.410(4) . ?
O1 C7 1.385(4) . ?
O1 C9 1.411(4) . ?
O4 C2 1.382(4) . ?
O4 C12 1.437(4) . ?
O9 C31 1.387(4) . ?
O9 C33 1.411(4) . ?
O16 C41 1.383(4) . ?
O16 C49 1.425(4) . ?
O6 C21 1.196(4) . ?
O20 C54 1.387(4) . ?
O20 C62 1.428(4) . ?
O12 C28 1.376(4) . ?
O12 C36 1.418(4) . ?
O18 C60 1.188(5) . ?
O11 C34 1.334(4) . ?
O11 C35 1.447(5) . ?
O8 C17 1.379(4) . ?
O8 C23 1.430(4) . ?
O15 C47 1.324(4) . ?
O15 C48 1.453(5) . ?
O14 C47 1.196(4) . ?
O2 C10 1.193(5) . ?
O7 C21 1.343(4) . ?
O7 C22 1.438(5) . ?
O10 C34 1.185(5) . ?
O19 C60 1.325(5) . ?
O19 C61 1.441(5) . ?
O3 C10 1.327(5) . ?
O3 C11 1.447(6) . ?
C1 C8 1.386(5) . ?
C1 C2 1.396(5) . ?
C1 C65 1.514(5) . ?
C2 C5 1.402(5) . ?
C5 C6 1.387(5) . ?
C5 H5 0.9500 . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C6 C7 1.399(5) . ?
C6 C15 1.513(5) . ?
C7 C8 1.392(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.502(6) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.469(6) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.180(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.520(5) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C1B 1.387(5) . ?
C16 C17 1.394(5) . ?
C17 C18 1.392(5) . ?
C18 C19 1.387(5) . ?
C18 H18 0.9500 . ?
C19 C1A 1.397(5) . ?
C19 C26 1.513(5) . ?
C1A C1B 1.388(5) . ?
C1B H1B 0.9500 . ?
C20 C21 1.496(5) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.465(5) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.169(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.510(5) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C32 1.391(5) . ?
C27 C28 1.401(5) . ?
C28 C29 1.385(5) . ?
C29 C30 1.394(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.388(5) . ?
C30 C39 1.515(5) . ?
C31 C32 1.385(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.509(5) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.460(5) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.178(6) . ?
C38 H38 0.9500 . ?
C39 C40 1.514(5) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C45 1.387(5) . ?
C40 C41 1.392(5) . ?
C41 C42 1.387(5) . ?
C42 C43 1.395(5) . ?
C42 H42 0.9500 . ?
C43 C44 1.392(5) . ?
C43 C52 1.514(5) . ?
C44 C45 1.385(5) . ?
C45 H45 0.9500 . ?
C46 C47 1.510(5) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.461(6) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C51 1.174(6) . ?
C51 H51 0.9500 . ?
C52 C53 1.509(5) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C58 1.392(5) . ?
C53 C54 1.396(5) . ?
C54 C55 1.388(5) . ?
C55 C56 1.385(5) . ?
C55 H55 0.9500 . ?
C56 C57 1.386(5) . ?
C56 C65 1.526(5) . ?
C57 C58 1.385(5) . ?
C58 H58 0.9500 . ?
C59 C60 1.500(5) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 C63 1.464(6) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.173(7) . ?
C64 H64 0.9500 . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67A H67C 0.9900 . ?
C67A H67D 0.9900 . ?
