#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:29:39 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180184 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/80/7108069.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_7108069
loop_
_publ_author_name
'Keita Hagiwara'
'Yoshihisa Sei'
'Munetaka Akita'
'Michito Yoshizawa'
_publ_section_title
;
 A tubular macrocycle from covalently linked anthracenes and
 meta-phenylene spacers
;
_journal_name_full               Chem.Commun.
_journal_page_first              7678
_journal_paper_doi               10.1039/c2cc31383a
_journal_volume                  48
_journal_year                    2012
_chemical_formula_sum            'C112 H92 Cl12 O12'
_chemical_formula_weight         2055.26
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                95.404(2)
_cell_angle_beta                 102.159(2)
_cell_angle_gamma                90.147(2)
_cell_formula_units_Z            1
_cell_length_a                   9.2507(13)
_cell_length_b                   15.609(2)
_cell_length_c                   17.265(2)
_cell_measurement_temperature    90(2)
_cell_volume                     2425.6(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0152
_diffrn_reflns_av_sigmaI/netI    0.0360
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11489
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    0.407
_exptl_absorpt_correction_T_max  0.9839
_exptl_absorpt_correction_T_min  0.9230
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.610
_refine_diff_density_min         -1.027
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     738
_refine_ls_number_reflns         8368
_refine_ls_number_restraints     1142
_refine_ls_restrained_S_all      1.117
_refine_ls_R_factor_all          0.1120
_refine_ls_R_factor_gt           0.0881
_refine_ls_shift/su_max          0.026
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1406P)²+6.2105P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2378
_refine_ls_wR_factor_ref         0.2598
_reflns_number_gt                6236
_reflns_number_total             8368
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc31383a.txt
_cod_data_source_block           kh150rev
_cod_original_cell_volume        2425.7(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7108069
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
C1 C 0.6341(4) 0.0263(3) 0.3116(2) 0.0198(8) Uani 1 1 d U A .
H1 H 0.6519 -0.0324 0.2977 0.024 Uiso 1 1 calc R . .
C2 C 0.7208(4) 0.0703(3) 0.3795(2) 0.0191(8) Uani 1 1 d DU . .
C3 C 0.6914(4) 0.1559(3) 0.4027(2) 0.0188(8) Uani 1 1 d U . .
C4 C 0.5763(4) 0.1956(3) 0.3545(2) 0.0202(8) Uani 1 1 d U . .
H4 H 0.5557 0.2537 0.3695 0.024 Uiso 1 1 calc R . .
C5 C 0.4895(4) 0.1534(3) 0.2847(2) 0.0208(8) Uani 1 1 d U A .
C7 C 0.8838(5) -0.0511(2) 0.4139(2) 0.0227(9) Uani 1 1 d DU . .
H7A H 0.9926 -0.0526 0.4204 0.027 Uiso 1 1 calc R . .
H7B H 0.8391 -0.0740 0.3585 0.027 Uiso 1 1 calc R . .
C9 C 0.7840(4) 0.2031(3) 0.4759(2) 0.0198(8) Uani 1 1 d U . .
C10 C 0.7840(4) 0.1752(2) 0.5512(2) 0.0187(8) Uani 1 1 d U . .
C11 C 0.6908(4) 0.1062(3) 0.5611(2) 0.0218(8) Uani 1 1 d U . .
H11 H 0.6224 0.0802 0.5161 0.026 Uiso 1 1 calc R . .
C12 C 0.6969(5) 0.0764(3) 0.6335(3) 0.0244(9) Uani 1 1 d U . .
H12 H 0.6319 0.0310 0.6385 0.029 Uiso 1 1 calc R . .
C13 C 0.8011(5) 0.1135(3) 0.7016(2) 0.0262(9) Uani 1 1 d U . .
H13 H 0.8092 0.0905 0.7513 0.031 Uiso 1 1 calc R . .
C14 C 0.8884(5) 0.1813(3) 0.6957(2) 0.0240(9) Uani 1 1 d U . .
H14 H 0.9551 0.2062 0.7421 0.029 Uiso 1 1 calc R . .
C15 C 0.8829(4) 0.2167(3) 0.6214(2) 0.0201(8) Uani 1 1 d U . .
C16 C 0.9727(4) 0.2859(3) 0.6142(2) 0.0221(9) Uani 1 1 d U . .
C17 C 0.9699(5) 0.3152(3) 0.5396(2) 0.0225(9) Uani 1 1 d U . .
C18 C 1.0646(5) 0.3850(3) 0.5309(3) 0.0329(10) Uani 1 1 d U . .
H18 H 1.1260 0.4142 0.5769 0.039 Uiso 1 1 calc R . .
C19 C 1.0682(6) 0.4101(3) 0.4580(3) 0.0431(12) Uani 1 1 d U . .
H19 H 1.1315 0.4565 0.4534 0.052 Uiso 1 1 calc R . .
C20 C 0.9775(6) 0.3669(3) 0.3889(3) 0.0415(12) Uani 1 1 d U . .
H20 H 0.9809 0.3845 0.3381 0.050 Uiso 1 1 calc R . .
C21 C 0.8863(5) 0.3013(3) 0.3943(3) 0.0314(10) Uani 1 1 d U . .
H21 H 0.8273 0.2732 0.3470 0.038 Uiso 1 1 calc R . .
C22 C 0.8761(5) 0.2728(3) 0.4694(2) 0.0217(8) Uani 1 1 d U . .
C23 C 0.3682(4) 0.2025(3) 0.2368(2) 0.0196(8) Uani 1 1 d U . .
C24 C 0.4066(4) 0.2686(3) 0.1933(2) 0.0206(8) Uani 1 1 d U . .
C25 C 0.5544(5) 0.2838(3) 0.1857(3) 0.0268(9) Uani 1 1 d U . .
H25 H 0.6306 0.2481 0.2099 0.032 Uiso 1 1 calc R . .
C26 C 0.5892(5) 0.3483(3) 0.1443(3) 0.0314(10) Uani 1 1 d U . .
H26 H 0.6886 0.3572 0.1399 0.038 Uiso 1 1 calc R . .
C27 C 0.4768(5) 0.4021(3) 0.1080(3) 0.0304(10) Uani 1 1 d U . .
H27 H 0.5015 0.4467 0.0789 0.036 Uiso 1 1 calc R . .
C28 C 0.3351(5) 0.3908(3) 0.1142(3) 0.0258(9) Uani 1 1 d U . .
H28 H 0.2622 0.4289 0.0909 0.031 Uiso 1 1 calc R . .
C29 C 0.2922(4) 0.3225(3) 0.1553(2) 0.0212(8) Uani 1 1 d U . .
C30 C 0.1455(5) 0.3088(3) 0.1601(2) 0.0203(8) Uani 1 1 d U . .
C31 C 0.1054(4) 0.2387(2) 0.1972(2) 0.0185(8) Uani 1 1 d U . .
C32 C -0.0439(5) 0.2181(3) 0.1970(2) 0.0235(9) Uani 1 1 d U . .
H32 H -0.1200 0.2518 0.1698 0.028 Uiso 1 1 calc R . .
C34 C 0.0318(5) 0.1016(3) 0.2774(3) 0.0285(9) Uani 1 1 d U . .
H34 H 0.0062 0.0564 0.3055 0.034 Uiso 1 1 calc R . .
C35 C 0.1755(5) 0.1185(3) 0.2783(2) 0.0236(9) Uani 1 1 d U . .
H35 H 0.2491 0.0843 0.3071 0.028 Uiso 1 1 calc R . .
C36 C 0.2204(4) 0.1860(2) 0.2375(2) 0.0194(8) Uani 1 1 d U . .
C37 C 0.0305(4) 0.3702(2) 0.1255(2) 0.0193(8) Uani 1 1 d U . .
C38 C -0.0036(4) 0.4396(3) 0.1744(2) 0.0208(8) Uani 1 1 d U . .
H38 H 0.0450 0.4466 0.2290 0.025 Uiso 1 1 calc R . .
C39 C -0.1091(4) 0.4996(3) 0.1444(2) 0.0204(8) Uani 1 1 d U . .
C40 C -0.1485(5) 0.5720(3) 0.1979(2) 0.0213(8) Uani 1 1 d U . .
C41 C -0.2904(5) 0.6042(3) 0.1836(3) 0.0295(10) Uani 1 1 d U . .
H41 H -0.3616 0.5810 0.1384 0.035 Uiso 1 1 calc R . .
C44 C -0.1770(4) 0.4884(3) 0.0643(2) 0.0212(8) Uani 1 1 d U . .
H44 H -0.2474 0.5287 0.0428 0.025 Uiso 1 1 calc R . .
C45 C -0.1435(5) 0.4191(3) 0.0150(2) 0.0213(8) Uani 1 1 d U . .
C46 C -0.0399(4) 0.3595(3) 0.0453(2) 0.0205(8) Uani 1 1 d U . .
H46 H -0.0173 0.3120 0.0116 0.025 Uiso 1 1 calc R . .
C47 C -0.1800(5) 0.3498(3) -0.1172(3) 0.0306(10) Uani 1 1 d U . .
H47A H -0.0739 0.3539 -0.1164 0.046 Uiso 1 1 calc R . .
H47B H -0.2363 0.3569 -0.1710 0.046 Uiso 1 1 calc R . .
H47C H -0.2038 0.2933 -0.1021 0.046 Uiso 1 1 calc R . .
C49 C 0.8376(5) -0.1076(3) 0.4699(3) 0.0256(9) Uani 1 1 d U . .
H49A H 0.9024 -0.1580 0.4754 0.031 Uiso 1 1 calc R . .
H49B H 0.8483 -0.0753 0.5230 0.031 Uiso 1 1 calc R . .
C50 C -0.3295(5) 0.6704(3) 0.2349(3) 0.0371(11) Uani 1 1 d U . .
C51 C -0.2247(5) 0.7063(3) 0.3007(3) 0.0317(10) Uani 1 1 d U . .
H51 H -0.2507 0.7515 0.3357 0.038 Uiso 1 1 calc R . .
C52 C -0.0439(5) 0.6087(3) 0.2636(2) 0.0219(8) Uani 1 1 d U . .
H52 H 0.0542 0.5882 0.2736 0.026 Uiso 1 1 calc R . .
C53 C 0.6493(6) -0.1939(3) 0.4932(3) 0.0408(12) Uani 1 1 d U . .
H53A H 0.7154 -0.2429 0.4956 0.061 Uiso 1 1 calc R . .
H53B H 0.5469 -0.2145 0.4729 0.061 Uiso 1 1 calc R . .
H53C H 0.6588 -0.1640 0.5466 0.061 Uiso 1 1 calc R . .
C55 C -0.0828(5) 0.6750(3) 0.3143(2) 0.0234(9) Uani 1 1 d U . .
C56 C -0.5209(8) 0.7475(6) 0.2806(6) 0.105(3) Uani 1 1 d U . .
H56A H -0.4891 0.7209 0.3304 0.157 Uiso 1 1 calc R . .
H56B H -0.6290 0.7507 0.2680 0.157 Uiso 1 1 calc R . .
H56C H -0.4772 0.8056 0.2864 0.157 Uiso 1 1 calc R . .
C62 C -0.0812(5) 0.1511(3) 0.2348(3) 0.0276(9) Uani 1 1 d U . .
H62 H -0.1823 0.1376 0.2327 0.033 Uiso 1 1 calc R . .
C1A C 0.5210(4) 0.0685(3) 0.2641(2) 0.0209(8) Uani 1 1 d DU . .
C3A C 0.4619(7) -0.0604(4) 0.1748(4) 0.0316(15) Uani 0.709(7) 1 d PDU A 1
H3AA H 0.4420 -0.0938 0.2176 0.038 Uiso 0.709(7) 1 calc PR A 1
H3AB H 0.5662 -0.0687 0.1709 0.038 Uiso 0.709(7) 1 calc PR A 1
C4A C 0.3609(9) -0.0925(5) 0.0968(4) 0.0409(17) Uani 0.709(7) 1 d PU A 1
H4AA H 0.3559 -0.1562 0.0910 0.049 Uiso 0.709(7) 1 calc PR A 1
H4AB H 0.2598 -0.0711 0.0955 0.049 Uiso 0.709(7) 1 calc PR A 1
C6A C 0.3446(12) -0.1064(6) -0.0403(5) 0.063(3) Uani 0.709(7) 1 d PU A 1
H6AA H 0.2418 -0.0883 -0.0541 0.094 Uiso 0.709(7) 1 calc PR A 1
H6AB H 0.3467 -0.1687 -0.0368 0.094 Uiso 0.709(7) 1 calc PR A 1
H6AC H 0.3969 -0.0920 -0.0813 0.094 Uiso 0.709(7) 1 calc PR A 1
C3B C 0.4463(18) 0.0380(10) 0.1271(8) 0.030(3) Uani 0.291(7) 1 d PDU A 2
H3BA H 0.5527 0.0387 0.1257 0.036 Uiso 0.291(7) 1 calc PR A 2
H3BB H 0.4058 0.0950 0.1152 0.036 Uiso 0.291(7) 1 calc PR A 2
C4B C 0.365(2) -0.0310(13) 0.0676(11) 0.042(3) Uani 0.291(7) 1 d PU A 2
H4BA H 0.2686 -0.0433 0.0806 0.050 Uiso 0.291(7) 1 calc PR A 2
H4BB H 0.3463 -0.0103 0.0140 0.050 Uiso 0.291(7) 1 calc PR A 2
C6B C 0.373(3) -0.1761(16) 0.0115(15) 0.074(6) Uani 0.291(7) 1 d PU A 2
H6BA H 0.2666 -0.1725 0.0087 0.111 Uiso 0.291(7) 1 calc PR A 2
H6BB H 0.4079 -0.2318 0.0288 0.111 Uiso 0.291(7) 1 calc PR A 2
H6BC H 0.3938 -0.1701 -0.0412 0.111 Uiso 0.291(7) 1 calc PR A 2
C1P C 0.7677(13) 0.8843(6) 0.0449(5) 0.069(3) Uani 0.591(13) 1 d PDU B 1
H1PA H 0.6781 0.9196 0.0293 0.103 Uiso 0.591(13) 1 calc PR B 1
C1Q C 0.4410(9) 0.4807(5) 0.3245(10) 0.152(7) Uani 0.584(4) 1 d PDU C 1
H1QA H 0.4194 0.4712 0.2651 0.228 Uiso 0.584(4) 1 calc PR C 1
C1R C 0.4222(19) 0.4906(10) 0.3907(6) 0.170(8) Uani 0.416(4) 1 d PDU C 2
H1RA H 0.3377 0.4488 0.3852 0.255 Uiso 0.416(4) 1 calc PR C 2
C1S C 0.796(2) 0.8750(6) 0.0612(6) 0.081(5) Uani 0.409(13) 1 d PDU B 2
H1SA H 0.6916 0.8937 0.0436 0.122 Uiso 0.409(13) 1 calc PR B 2
Cl1P Cl 0.8688(5) 0.8846(2) -0.02819(19) 0.0585(13) Uani 0.591(13) 1 d PDU B 1
Cl2P Cl 0.7099(7) 0.7816(2) 0.0532(4) 0.0855(17) Uani 0.591(13) 1 d PDU B 1
Cl3P Cl 0.8683(12) 0.9298(6) 0.1343(4) 0.118(3) Uani 0.591(13) 1 d PDU B 1
Cl1Q Cl 0.3887(6) 0.5829(3) 0.3499(4) 0.162(3) Uani 0.584(4) 1 d PDU C 1
Cl2Q Cl 0.6256(3) 0.4645(2) 0.3576(3) 0.0924(14) Uani 0.584(4) 1 d PDU C 1
Cl3Q Cl 0.3380(3) 0.4065(2) 0.3577(2) 0.0755(11) Uani 0.584(4) 1 d PDU C 1
Cl1R Cl 0.3645(6) 0.5862(3) 0.4265(4) 0.092(2) Uani 0.416(4) 1 d PDU . 2
Cl2R Cl 0.5692(10) 0.4475(5) 0.4485(5) 0.178(5) Uani 0.416(4) 1 d PDU . 2
Cl3R Cl 0.4523(15) 0.4956(7) 0.2976(4) 0.183(4) Uani 0.416(4) 1 d PDU C 2
Cl1S Cl 0.885(2) 0.8765(8) -0.0162(7) 0.212(7) Uani 0.409(13) 1 d PDU B 2
Cl2S Cl 0.7945(17) 0.7740(4) 0.0923(6) 0.104(3) Uani 0.409(13) 1 d PDU B 2
Cl3S Cl 0.8848(9) 0.9445(4) 0.1394(3) 0.0484(17) Uani 0.409(13) 1 d PDU B 2
O1 O 0.8402(3) 0.03673(17) 0.42693(16) 0.0217(6) Uani 1 1 d DU . .
O3 O -0.2174(3) 0.41524(19) -0.06264(16) 0.0280(7) Uani 1 1 d U . .
O5 O 0.6882(3) -0.13588(19) 0.44127(18) 0.0295(7) Uani 1 1 d U . .
O6 O -0.4725(4) 0.6958(3) 0.2165(3) 0.0629(13) Uani 1 1 d U . .
O2A O 0.4377(11) 0.0292(6) 0.1937(4) 0.0266(16) Uani 0.709(7) 1 d PDU A 1
O5A O 0.4154(7) -0.0630(4) 0.0346(3) 0.0446(14) Uani 0.709(7) 1 d PU A 1
O2B O 0.427(3) 0.0189(16) 0.2041(8) 0.023(3) Uani 0.291(7) 1 d PDU A 2
O5B O 0.4480(19) -0.1091(11) 0.0666(9) 0.056(3) Uani 0.291(7) 1 d PU 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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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_3
C2 C1 C1A 120.0(4) .
C2 C1 H1 120.0 .
C1A C1 H1 120.0 .
O1 C2 C1 124.5(3) .
O1 C2 C3 114.9(3) .
C1 C2 C3 120.6(3) .
C4 C3 C2 117.9(3) .
C4 C3 C9 121.5(4) .
C2 C3 C9 120.6(3) .
C3 C4 C5 122.7(4) .
C3 C4 H4 118.6 .
C5 C4 H4 118.6 .
C1A C5 C4 117.7(4) .
C1A C5 C23 123.9(3) .
C4 C5 C23 118.4(4) .
O1 C7 C49 112.5(3) .
O1 C7 H7A 109.1 .
C49 C7 H7A 109.1 .
O1 C7 H7B 109.1 .
C49 C7 H7B 109.1 .
H7A C7 H7B 107.8 .
C22 C9 C10 119.9(4) .
C22 C9 C3 120.2(3) .
C10 C9 C3 119.9(4) .
C9 C10 C11 122.1(4) .
C9 C10 C15 119.8(4) .
C11 C10 C15 118.1(4) .
C12 C11 C10 121.9(4) .
C12 C11 H11 119.1 .
C10 C11 H11 119.1 .
C11 C12 C13 119.8(4) .
C11 C12 H12 120.1 .
C13 C12 H12 120.1 .
C14 C13 C12 120.4(4) .
C14 C13 H13 119.8 .
C12 C13 H13 119.8 .
C13 C14 C15 121.7(4) .
C13 C14 H14 119.1 .
C15 C14 H14 119.1 .
C16 C15 C14 122.5(4) .
C16 C15 C10 119.7(4) .
C14 C15 C10 117.8(4) .
C15 C16 C17 120.6(4) .
C15 C16 C55 119.8(4) 2_666
C17 C16 C55 119.4(4) 2_666
C16 C17 C18 121.3(4) .
C16 C17 C22 120.2(4) .
C18 C17 C22 118.5(4) .
C19 C18 C17 121.3(4) .
C19 C18 H18 119.4 .
C17 C18 H18 119.4 .
C18 C19 C20 119.9(4) .
C18 C19 H19 120.0 .
C20 C19 H19 120.0 .
C21 C20 C19 120.8(4) .
C21 C20 H20 119.6 .
C19 C20 H20 119.6 .
C20 C21 C22 121.8(4) .
C20 C21 H21 119.1 .
C22 C21 H21 119.1 .
C9 C22 C21 122.4(4) .
C9 C22 C17 119.9(4) .
C21 C22 C17 117.6(4) .
C36 C23 C24 120.2(4) .
C36 C23 C5 120.8(3) .
C24 C23 C5 118.9(3) .
C23 C24 C25 122.4(4) .
C23 C24 C29 119.0(4) .
C25 C24 C29 118.5(4) .
C26 C25 C24 121.5(4) .
C26 C25 H25 119.3 .
C24 C25 H25 119.3 .
C25 C26 C27 119.9(4) .
C25 C26 H26 120.0 .
C27 C26 H26 120.0 .
C28 C27 C26 120.8(4) .
C28 C27 H27 119.6 .
C26 C27 H27 119.6 .
C27 C28 C29 121.4(4) .
C27 C28 H28 119.3 .
C29 C28 H28 119.3 .
C30 C29 C28 121.8(4) .
C30 C29 C24 120.4(4) .
C28 C29 C24 117.8(4) .
C29 C30 C31 120.6(4) .
C29 C30 C37 119.2(4) .
C31 C30 C37 120.2(4) .
C30 C31 C32 122.2(4) .
C30 C31 C36 119.0(4) .
C32 C31 C36 118.8(4) .
C62 C32 C31 121.7(4) .
C62 C32 H32 119.2 .
C31 C32 H32 119.2 .
C35 C34 C62 120.5(4) .
C35 C34 H34 119.7 .
C62 C34 H34 119.7 .
C34 C35 C36 122.1(4) .
C34 C35 H35 118.9 .
C36 C35 H35 118.9 .
C23 C36 C35 122.4(4) .
C23 C36 C31 120.5(4) .
C35 C36 C31 117.1(4) .
C38 C37 C46 119.9(4) .
C38 C37 C30 118.8(3) .
C46 C37 C30 121.2(3) .
C37 C38 C39 120.9(4) .
C37 C38 H38 119.5 .
C39 C38 H38 119.5 .
C44 C39 C38 118.3(4) .
C44 C39 C40 121.1(4) .
C38 C39 C40 120.6(3) .
C41 C40 C52 118.8(4) .
C41 C40 C39 120.3(4) .
C52 C40 C39 120.9(4) .
C40 C41 C50 120.6(4) .
C40 C41 H41 119.7 .
C50 C41 H41 119.7 .
C45 C44 C39 121.0(4) .
C45 C44 H44 119.5 .
C39 C44 H44 119.5 .
O3 C45 C44 115.4(4) .
O3 C45 C46 124.3(4) .
C44 C45 C46 120.3(4) .
C45 C46 C37 119.5(4) .
C45 C46 H46 120.2 .
C37 C46 H46 120.2 .
O3 C47 H47A 109.5 .
O3 C47 H47B 109.5 .
H47A C47 H47B 109.5 .
O3 C47 H47C 109.5 .
H47A C47 H47C 109.5 .
H47B C47 H47C 109.5 .
O5 C49 C7 110.3(3) .
O5 C49 H49A 109.6 .
C7 C49 H49A 109.6 .
O5 C49 H49B 109.6 .
C7 C49 H49B 109.6 .
H49A C49 H49B 108.1 .
O6 C50 C41 115.9(4) .
O6 C50 C51 123.9(4) .
C41 C50 C51 120.2(4) .
C55 C51 C50 119.1(4) .
C55 C51 H51 120.4 .
C50 C51 H51 120.4 .
C55 C52 C40 120.4(4) .
C55 C52 H52 119.8 .
C40 C52 H52 119.8 .
O5 C53 H53A 109.5 .
O5 C53 H53B 109.5 .
H53A C53 H53B 109.5 .
O5 C53 H53C 109.5 .
H53A C53 H53C 109.5 .
H53B C53 H53C 109.5 .
C51 C55 C52 120.8(4) .
C51 C55 C16 118.1(4) 2_666
C52 C55 C16 121.1(4) 2_666
O6 C56 H56A 109.5 .
O6 C56 H56B 109.5 .
H56A C56 H56B 109.5 .
O6 C56 H56C 109.5 .
H56A C56 H56C 109.5 .
H56B C56 H56C 109.5 .
C32 C62 C34 119.7(4) .
C32 C62 H62 120.2 .
C34 C62 H62 120.2 .
O2B C1A O2A 11.8(11) .
O2B C1A C5 120.9(14) .
O2A C1A C5 116.7(6) .
O2B C1A C1 117.1(13) .
O2A C1A C1 122.2(6) .
C5 C1A C1 121.1(3) .
O2A C3A C4A 109.8(6) .
O2A C3A H3AA 109.7 .
C4A C3A H3AA 109.7 .
O2A C3A H3AB 109.7 .
C4A C3A H3AB 109.7 .
H3AA C3A H3AB 108.2 .
O5A C4A C3A 109.1(6) .
O5A C4A H4AA 109.9 .
C3A C4A H4AA 109.9 .
O5A C4A H4AB 109.9 .
C3A C4A H4AB 109.9 .
H4AA C4A H4AB 108.3 .
O2B C3B C4B 107.2(13) .
O2B C3B H3BA 110.3 .
C4B C3B H3BA 110.3 .
O2B C3B H3BB 110.3 .
C4B C3B H3BB 110.3 .
H3BA C3B H3BB 108.5 .
O5B C4B C3B 111.8(15) .
O5B C4B H4BA 109.3 .
C3B C4B H4BA 109.3 .
O5B C4B H4BB 109.3 .
C3B C4B H4BB 109.3 .
H4BA C4B H4BB 107.9 .
O5B C6B H6BA 109.5 .
O5B C6B H6BB 109.5 .
H6BA C6B H6BB 109.5 .
O5B C6B H6BC 109.5 .
H6BA C6B H6BC 109.5 .
H6BB C6B H6BC 109.5 .
Cl3P C1P Cl2P 110.7(6) .
Cl3P C1P Cl1P 110.8(6) .
Cl2P C1P Cl1P 110.7(5) .
Cl3P C1P H1PA 108.2 .
Cl2P C1P H1PA 108.2 .
Cl1P C1P H1PA 108.2 .
Cl3Q C1Q Cl2Q 110.4(6) .
Cl3Q C1Q Cl1Q 110.5(6) .
Cl2Q C1Q Cl1Q 113.3(7) .
Cl3Q C1Q H1QA 107.5 .
Cl2Q C1Q H1QA 107.5 .
Cl1Q C1Q H1QA 107.5 .
Cl2R C1R Cl1R 116.7(8) .
Cl2R C1R Cl3R 110.1(7) .
Cl1R C1R Cl3R 110.8(7) .
Cl2R C1R H1RA 106.2 .
Cl1R C1R H1RA 106.2 .
Cl3R C1R H1RA 106.2 .
Cl3S C1S Cl2S 108.6(7) .
Cl3S C1S Cl1S 109.3(7) .
Cl2S C1S Cl1S 111.1(7) .
Cl3S C1S H1SA 109.3 .
Cl2S C1S H1SA 109.3 .
Cl1S C1S H1SA 109.3 .
C1R Cl1R Cl2R 91.6(4) 2_666
C1R Cl2R Cl1R 137.6(7) 2_666
C2 O1 C7 122.6(3) .
C45 O3 C47 118.1(3) .
C49 O5 C53 109.3(3) .
C50 O6 C56 114.6(4) .
C1A O2A C3A 117.2(8) .
C4A O5A C6A 111.4(6) .
C1A O2B C3B 111.3(13) .
C6B O5B C4B 113.1(18) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.392(5) .
C1 C1A 1.394(6) .
C1 H1 0.9500 .
C2 O1 1.367(4) .
C2 C3 1.402(6) .
C3 C4 1.392(6) .
C3 C9 1.497(5) .
C4 C5 1.404(6) .
C4 H4 0.9500 .
C5 C1A 1.388(6) .
C5 C23 1.504(5) .
C7 O1 1.441(4) .
C7 C49 1.491(6) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C9 C22 1.407(6) .
C9 C10 1.410(6) .
C10 C11 1.423(6) .
C10 C15 1.452(5) .
C11 C12 1.364(6) .
C11 H11 0.9500 .
C12 C13 1.429(6) .
C12 H12 0.9500 .
C13 C14 1.354(6) .
C13 H13 0.9500 .
C14 C15 1.435(6) .
C14 H14 0.9500 .
C15 C16 1.392(6) .
C16 C17 1.402(6) .
C16 C55 1.503(5) 2_666
C17 C18 1.435(6) .
C17 C22 1.436(6) .
C18 C19 1.359(7) .
C18 H18 0.9500 .
C19 C20 1.416(7) .
C19 H19 0.9500 .
C20 C21 1.348(7) .
C20 H20 0.9500 .
C21 C22 1.431(6) .
C21 H21 0.9500 .
C23 C36 1.393(6) .
C23 C24 1.419(6) .
C24 C25 1.422(6) .
C24 C29 1.441(5) .
C25 C26 1.363(6) .
C25 H25 0.9500 .
C26 C27 1.418(6) .
C26 H26 0.9500 .
C27 C28 1.351(6) .
C27 H27 0.9500 .
C28 C29 1.434(6) .
C28 H28 0.9500 .
C29 C30 1.394(6) .
C30 C31 1.407(6) .
C30 C37 1.501(5) .
C31 C32 1.416(6) .
C31 C36 1.447(5) .
C32 C62 1.364(6) .
C32 H32 0.9500 .
C34 C35 1.351(6) .
C34 C62 1.421(6) .
C34 H34 0.9500 .
C35 C36 1.429(6) .
C35 H35 0.9500 .
C37 C38 1.389(6) .
C37 C46 1.394(5) .
C38 C39 1.408(6) .
C38 H38 0.9500 .
C39 C44 1.389(6) .
C39 C40 1.486(6) .
C40 C41 1.388(6) .
C40 C52 1.402(6) .
C41 C50 1.396(6) .
C41 H41 0.9500 .
C44 C45 1.389(6) .
C44 H44 0.9500 .
C45 O3 1.365(5) .
C45 C46 1.394(6) .
C46 H46 0.9500 .
C47 O3 1.418(5) .
C47 H47A 0.9800 .
C47 H47B 0.9800 .
C47 H47C 0.9800 .
C49 O5 1.420(5) .
C49 H49A 0.9900 .
C49 H49B 0.9900 .
C50 O6 1.363(6) .
C50 C51 1.399(6) .
C51 C55 1.383(6) .
C51 H51 0.9500 .
C52 C55 1.388(6) .
C52 H52 0.9500 .
C53 O5 1.428(6) .
C53 H53A 0.9800 .
C53 H53B 0.9800 .
C53 H53C 0.9800 .
C55 C16 1.503(5) 2_666
C56 O6 1.454(8) .
C56 H56A 0.9800 .
C56 H56B 0.9800 .
C56 H56C 0.9800 .
C62 H62 0.9500 .
C1A O2B 1.378(9) .
C1A O2A 1.382(6) .
C3A O2A 1.435(10) .
C3A C4A 1.510(9) .
C3A H3AA 0.9900 .
C3A H3AB 0.9900 .
C4A O5A 1.391(10) .
C4A H4AA 0.9900 .
C4A H4AB 0.9900 .
C6A O5A 1.427(9) .
C6A H6AA 0.9800 .
C6A H6AB 0.9800 .
C6A H6AC 0.9800 .
C3B O2B 1.436(11) .
C3B C4B 1.50(2) .
C3B H3BA 0.9900 .
C3B H3BB 0.9900 .
C4B O5B 1.44(3) .
C4B H4BA 0.9900 .
C4B H4BB 0.9900 .
C6B O5B 1.42(3) .
C6B H6BA 0.9800 .
C6B H6BB 0.9800 .
C6B H6BC 0.9800 .
C1P Cl3P 1.715(7) .
C1P Cl2P 1.717(7) .
C1P Cl1P 1.722(7) .
C1P H1PA 1.0000 .
C1Q Cl3Q 1.711(8) .
C1Q Cl2Q 1.711(8) .
C1Q Cl1Q 1.712(8) .
C1Q H1QA 1.0000 .
C1R Cl2R 1.691(9) .
C1R Cl1R 1.691(9) .
C1R Cl3R 1.698(9) .
C1R H1RA 1.0000 .
C1S Cl3S 1.711(8) .
C1S Cl2S 1.714(8) .
C1S Cl1S 1.715(8) .
C1S H1SA 1.0000 .
Cl1R Cl2R 2.228(11) 2_666
Cl2R Cl1R 2.228(11) 2_666
