#------------------------------------------------------------------------------
#$Date: 2016-03-26 14:49:08 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180317 $
#$URL: svn://www.crystallography.net/cod/cif/7/15/31/7153194.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_7153194
loop_
_publ_author_name
'Ma, Ying-Xian'
'Han, Ying'
'Cao, Jing'
'Chen, Chuan-Feng'
_publ_section_title
;
 Complexation of a pentiptycene-derived trans-bis(crown ether) host with
 different terminally functionalized paraquat derivatives in solution and
 the solid state: a switchable complexation process controlled by
 potassium ions.
;
_journal_issue                   47
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              8183
_journal_page_last               8190
_journal_paper_doi               10.1039/c3ob41700j
_journal_volume                  11
_journal_year                    2013
_chemical_formula_moiety         'C76 H86 O20, 2(C16 H22 N2), 4(F6 P)'
_chemical_formula_sum            'C108 H130 F24 N4 O20 P4'
_chemical_formula_weight         2384.04
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                101.304(3)
_cell_angle_beta                 95.454(3)
_cell_angle_gamma                113.008(3)
_cell_formula_units_Z            1
_cell_length_a                   13.319(3)
_cell_length_b                   16.518(4)
_cell_length_c                   17.359(4)
_cell_measurement_reflns_used    9968
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      1.22
_cell_volume                     3384.1(14)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_molecular_graphics    'Olex2 Ver 1.1'
_computing_publication_material  'SHELX97 (Sheldrick, 2008)'
_computing_structure_refinement  'Olex2 Ver 1.1'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'MM007-HF CCD(Saturn 724+)'
_diffrn_measurement_method       'ω scans at fixed χ = 45°'
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0646
_diffrn_reflns_av_sigmaI/netI    0.0949
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            30264
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         1.22
_exptl_absorpt_coefficient_mu    0.146
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7325
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2007)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.170
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1242
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_platon_squeeze_details
;
;
_refine_diff_density_max         2.120
_refine_diff_density_min         -0.463
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.327
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     770
_refine_ls_number_reflns         15345
_refine_ls_number_restraints     76
_refine_ls_restrained_S_all      1.346
_refine_ls_R_factor_all          0.1317
_refine_ls_R_factor_gt           0.1017
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2564
_refine_ls_wR_factor_ref         0.2749
_reflns_number_gt                9417
_reflns_number_total             15345
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ob41700j.txt
_cod_data_source_block           mx1984
_cod_original_cell_volume        3384.2(13)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7153194
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
P1 P 0.43091(9) 0.24761(7) 0.74982(6) 0.0510(3) Uani 1 1 d . . .
P2 P 0.12463(10) 0.50947(8) 0.81386(8) 0.0663(3) Uani 1 1 d . . .
F1 F 0.4533(3) 0.2385(3) 0.66161(16) 0.1049(11) Uani 1 1 d . . .
F2 F 0.3094(2) 0.1698(2) 0.7183(2) 0.0946(9) Uani 1 1 d . . .
F3 F 0.4087(3) 0.2536(2) 0.83780(16) 0.0980(10) Uani 1 1 d . . .
F4 F 0.5523(3) 0.3231(3) 0.7805(2) 0.1197(13) Uani 1 1 d . . .
F5 F 0.3850(3) 0.3204(2) 0.7404(2) 0.1029(11) Uani 1 1 d . . .
F6 F 0.4751(3) 0.1728(2) 0.75952(18) 0.0879(9) Uani 1 1 d . . .
F7 F 0.0816(4) 0.5366(4) 0.7440(3) 0.1554(18) Uani 1 1 d . . .
F8 F 0.2022(2) 0.47753(19) 0.7633(2) 0.1010(11) Uani 1 1 d . . .
F9 F 0.1703(4) 0.4813(3) 0.8869(2) 0.1415(16) Uani 1 1 d . . .
F10 F 0.0528(3) 0.5410(3) 0.8695(2) 0.1248(14) Uani 1 1 d . . .
F11 F 0.0302(3) 0.4094(2) 0.7842(2) 0.1314(16) Uani 1 1 d . . .
F12 F 0.2207(3) 0.60861(19) 0.8461(2) 0.1015(11) Uani 1 1 d . . .
O1 O 0.5427(2) 0.56034(17) 0.60340(14) 0.0498(6) Uani 1 1 d . . .
O2 O 0.6749(3) 0.5101(2) 0.70613(17) 0.0673(8) Uani 1 1 d . . .
O3 O 0.8357(2) 0.62757(17) 0.84181(15) 0.0561(7) Uani 1 1 d . . .
O4 O 0.8075(2) 0.77002(16) 0.94041(14) 0.0487(6) Uani 1 1 d . . .
O6 O 0.9079(2) 0.90901(19) 0.87021(15) 0.0551(7) Uani 1 1 d . . .
O8 O 0.5912(2) 0.71471(17) 0.56924(15) 0.0514(6) Uani 1 1 d . A .
O10 O 0.39969(17) 0.85447(14) 1.06647(12) 0.0342(5) Uani 1 1 d . . .
O11 O 0.1927(2) 0.71002(19) 1.05007(18) 0.0616(7) Uani 1 1 d . . .
O12 O 0.8084(3) 0.8360(3) 0.5599(2) 0.1022(13) Uani 1 1 d DU . .
N1 N 0.5196(3) 0.6306(2) 0.79852(18) 0.0531(8) Uani 1 1 d . B .
N2 N 0.6859(3) 1.0698(2) 0.74568(19) 0.0548(8) Uani 1 1 d . . .
C1 C 0.8323(3) 1.2207(3) 1.2596(2) 0.0491(8) Uani 1 1 d . . .
H1 H 0.8728 1.2805 1.2931 0.059 Uiso 1 1 calc R . .
C2 C 0.7817(3) 1.1484(3) 1.2932(2) 0.0467(8) Uani 1 1 d . . .
H2 H 0.7877 1.1591 1.3496 0.056 Uiso 1 1 calc R . .
C3 C 0.7223(3) 1.0605(2) 1.24454(18) 0.0387(7) Uani 1 1 d . . .
H3 H 0.6878 1.0111 1.2675 0.046 Uiso 1 1 calc R . .
C4 C 0.7142(2) 1.0459(2) 1.16264(17) 0.0311(6) Uani 1 1 d . . .
C5 C 0.7658(2) 1.1188(2) 1.12939(17) 0.0316(6) Uani 1 1 d . . .
C6 C 0.8236(3) 1.2055(2) 1.1768(2) 0.0397(7) Uani 1 1 d . . .
H6 H 0.8574 1.2547 1.1536 0.048 Uiso 1 1 calc R . .
C7 C 0.6477(2) 0.9552(2) 1.10042(17) 0.0302(6) Uani 1 1 d . . .
H7 H 0.6119 0.9032 1.1246 0.036 Uiso 1 1 calc R . .
C8 C 0.5643(2) 0.9733(2) 1.04740(16) 0.0291(6) Uani 1 1 d . . .
C9 C 0.4491(2) 0.92502(19) 1.03243(16) 0.0290(6) Uani 1 1 d . . .
C10 C 0.3666(3) 0.7666(2) 1.0122(2) 0.0428(8) Uani 1 1 d . . .
H10A H 0.4330 0.7556 1.0031 0.051 Uiso 1 1 calc R . .
H10B H 0.3265 0.7640 0.9601 0.051 Uiso 1 1 calc R . .
C11 C 0.2926(3) 0.6956(2) 1.0482(2) 0.0528(9) Uani 1 1 d . . .
H11A H 0.2752 0.6340 1.0153 0.063 Uiso 1 1 calc R . .
H11B H 0.3288 0.7022 1.1030 0.063 Uiso 1 1 calc R . .
C12 C 0.1113(4) 0.6377(4) 1.0751(3) 0.0834(15) Uani 1 1 d . . .
H12A H 0.0955 0.5793 1.0382 0.125 Uiso 1 1 calc R . .
H12B H 0.0429 0.6468 1.0750 0.125 Uiso 1 1 calc R . .
H12C H 0.1402 0.6379 1.1292 0.125 Uiso 1 1 calc R . .
C13 C 0.6153(2) 1.04703(19) 1.01507(16) 0.0281(6) Uani 1 1 d . . .
C14 C 0.7423(2) 1.0904(2) 1.03832(17) 0.0302(6) Uani 1 1 d . . .
H14 H 0.7787 1.1421 1.0139 0.036 Uiso 1 1 calc R . .
C15 C 0.7740(2) 1.0116(2) 1.01170(17) 0.0325(6) Uani 1 1 d . . .
C16 C 0.7234(2) 0.9400(2) 1.04576(18) 0.0342(6) Uani 1 1 d . . .
C17 C 0.7396(2) 0.8609(2) 1.02351(17) 0.0346(7) Uani 1 1 d . . .
H17 H 0.7063 0.8120 1.0472 0.041 Uiso 1 1 calc R . .
C18 C 0.8397(2) 1.0049(2) 0.95456(17) 0.0379(7) Uani 1 1 d . . .
H18 H 0.8743 1.0546 0.9321 0.045 Uiso 1 1 calc R . .
C19 C 0.8538(3) 0.9263(2) 0.93107(19) 0.0419(8) Uani 1 1 d . . .
C20 C 0.8046(3) 0.8535(2) 0.96637(19) 0.0437(8) Uani 1 1 d . . .
C21 C 0.9138(3) 0.7657(3) 0.9442(3) 0.0622(11) Uani 1 1 d . . .
H21A H 0.9585 0.7955 0.9990 0.075 Uiso 1 1 calc R . .
H21B H 0.9550 0.7976 0.9066 0.075 Uiso 1 1 calc R . .
C22 C 0.8938(4) 0.6687(3) 0.9222(2) 0.0564(10) Uani 1 1 d . . .
H22A H 0.9657 0.6637 0.9282 0.068 Uiso 1 1 calc R . .
H22B H 0.8497 0.6367 0.9585 0.068 Uiso 1 1 calc R . .
C23 C 0.8088(5) 0.5359(3) 0.8208(3) 0.0871(16) Uani 1 1 d . . .
H23A H 0.7458 0.5028 0.8452 0.104 Uiso 1 1 calc R . .
H23B H 0.8731 0.5241 0.8396 0.104 Uiso 1 1 calc R . .
C24 C 0.7766(5) 0.5040(4) 0.7292(4) 0.113(3) Uani 1 1 d . . .
H24A H 0.8354 0.5429 0.7050 0.136 Uiso 1 1 calc R . .
H24B H 0.7674 0.4405 0.7107 0.136 Uiso 1 1 calc R . .
C25 C 0.6251(4) 0.4618(3) 0.6241(2) 0.0609(11) Uani 1 1 d . . .
H25A H 0.6120 0.3971 0.6155 0.073 Uiso 1 1 calc R . .
H25B H 0.6745 0.4888 0.5881 0.073 Uiso 1 1 calc R . .
C26 C 0.5177(4) 0.4695(3) 0.6075(2) 0.0547(9) Uani 1 1 d . . .
H26A H 0.4721 0.4263 0.5563 0.066 Uiso 1 1 calc R . .
H26B H 0.4754 0.4553 0.6507 0.066 Uiso 1 1 calc R . .
C27 C 0.4572(3) 0.5853(3) 0.5959(2) 0.0494(9) Uani 1 1 d . . .
C28 C 0.3495(4) 0.5364(3) 0.6061(3) 0.0667(11) Uani 1 1 d . . .
H28 H 0.3294 0.4788 0.6175 0.080 Uiso 1 1 calc R . .
C29 C 0.2708(4) 0.5729(4) 0.5994(3) 0.0815(15) Uani 1 1 d . . .
H29 H 0.1971 0.5390 0.6056 0.098 Uiso 1 1 calc R . .
C30 C 0.2971(4) 0.6530(4) 0.5848(3) 0.0758(13) Uani 1 1 d . . .
H30 H 0.2424 0.6764 0.5817 0.091 Uiso 1 1 calc R . .
C31 C 0.4031(4) 0.7042(3) 0.5737(2) 0.0591(10) Uani 1 1 d . . .
H31 H 0.4206 0.7616 0.5622 0.071 Uiso 1 1 calc R . .
C32 C 0.4829(3) 0.6704(3) 0.5797(2) 0.0486(8) Uani 1 1 d . . .
C33 C 0.6129(3) 0.7830(3) 0.5252(2) 0.0510(9) Uani 1 1 d . . .
H33A H 0.6185 0.8405 0.5599 0.061 Uiso 1 1 calc R A .
H33B H 0.5519 0.7627 0.4787 0.061 Uiso 1 1 calc R . .
C34 C 0.7184(4) 0.7970(3) 0.4981(3) 0.0691(12) Uani 1 1 d . A .
H34A H 0.7140 0.7376 0.4686 0.083 Uiso 1 1 calc R . .
H34B H 0.7293 0.8365 0.4606 0.083 Uiso 1 1 calc R . .
O7 O 0.9158(4) 0.8755(4) 0.7158(3) 0.0495(16) Uani 0.484(6) 1 d PDU A 1
C35 C 0.8324(7) 0.7709(6) 0.5880(4) 0.055(2) Uani 0.484(6) 1 d PDU A 1
H35A H 0.8427 0.7292 0.5433 0.066 Uiso 0.484(6) 1 calc PR A 1
H35B H 0.7702 0.7347 0.6113 0.066 Uiso 0.484(6) 1 calc PR A 1
C36 C 0.9347(6) 0.8178(6) 0.6492(4) 0.053(2) Uani 0.484(6) 1 d PDU A 1
H36A H 0.9553 0.7726 0.6682 0.064 Uiso 0.484(6) 1 calc PR A 1
H36B H 0.9964 0.8552 0.6262 0.064 Uiso 0.484(6) 1 calc PR A 1
O7' O 0.9508(5) 0.9448(5) 0.7065(3) 0.0682(19) Uani 0.516(6) 1 d PDU A 2
C35' C 0.9020(7) 0.9101(6) 0.5677(4) 0.060(2) Uani 0.516(6) 1 d PDU A 2
H35C H 0.8812 0.9616 0.5687 0.072 Uiso 0.516(6) 1 calc PR A 2
H35D H 0.9323 0.9011 0.5184 0.072 Uiso 0.516(6) 1 calc PR A 2
C36' C 0.9902(6) 0.9383(7) 0.6334(4) 0.073(3) Uani 0.516(6) 1 d PDU A 2
H36C H 1.0483 0.9981 0.6333 0.088 Uiso 0.516(6) 1 calc PR A 2
H36D H 1.0237 0.8940 0.6282 0.088 Uiso 0.516(6) 1 calc PR A 2
C37 C 1.0202(4) 0.9460(4) 0.7753(2) 0.0884(19) Uani 1 1 d D . .
H37A H 1.0677 0.9169 0.7927 0.106 Uiso 0.484(6) 1 calc PR A 1
H37B H 1.0637 0.9944 0.7505 0.106 Uiso 0.484(6) 1 calc PR A 1
H37C H 1.0992 0.9847 0.7766 0.106 Uiso 0.516(6) 1 calc PR A 2
H37D H 1.0119 0.8838 0.7754 0.106 Uiso 0.516(6) 1 calc PR A 2
C38 C 0.9796(3) 0.9853(3) 0.8459(2) 0.0544(10) Uani 1 1 d . A .
H38A H 1.0428 1.0261 0.8900 0.065 Uiso 1 1 calc R . .
H38B H 0.9389 1.0201 0.8299 0.065 Uiso 1 1 calc R . .
C39 C 0.5073(12) 0.6055(7) 0.9644(6) 0.078(3) Uani 0.560(11) 1 d PDU B 1
H39A H 0.5460 0.6141 1.0184 0.118 Uiso 0.560(11) 1 calc PR B 1
H39B H 0.4273 0.5712 0.9603 0.118 Uiso 0.560(11) 1 calc PR B 1
H39C H 0.5218 0.6650 0.9542 0.118 Uiso 0.560(11) 1 calc PR B 1
C40 C 0.5481(7) 0.5544(6) 0.9047(4) 0.061(2) Uani 0.560(11) 1 d PDU B 1
H40A H 0.5336 0.4944 0.9152 0.073 Uiso 0.560(11) 1 calc PR B 1
H40B H 0.6294 0.5882 0.9101 0.073 Uiso 0.560(11) 1 calc PR B 1
C39' C 0.5710(10) 0.5977(10) 0.9571(8) 0.081(4) Uani 0.440(11) 1 d PDU B 2
H39D H 0.5601 0.6041 1.0126 0.122 Uiso 0.440(11) 1 calc PR B 2
H39E H 0.6072 0.6581 0.9475 0.122 Uiso 0.440(11) 1 calc PR B 2
H39F H 0.6179 0.5649 0.9474 0.122 Uiso 0.440(11) 1 calc PR B 2
C40' C 0.4609(7) 0.5458(6) 0.9018(4) 0.052(3) Uani 0.440(11) 1 d PDU B 2
H40C H 0.4124 0.5780 0.9103 0.063 Uiso 0.440(11) 1 calc PR B 2
H40D H 0.4232 0.4842 0.9101 0.063 Uiso 0.440(11) 1 calc PR B 2
C41 C 0.4887(5) 0.5402(3) 0.8162(3) 0.0751(14) Uani 1 1 d D . .
H41 H 0.5123 0.5017 0.7776 0.090 Uiso 1 1 calc R B 1
H40' H 0.4071 0.5091 0.8111 0.090 Uiso 1 1 calc R B 1
C42 C 0.6268(3) 0.6799(2) 0.79198(19) 0.0454(8) Uani 1 1 d . . .
H42 H 0.6799 0.6551 0.7967 0.055 Uiso 1 1 calc R B .
C43 C 0.6578(3) 0.7638(2) 0.77876(18) 0.0398(7) Uani 1 1 d . B .
H43 H 0.7321 0.7969 0.7734 0.048 Uiso 1 1 calc R . .
C44 C 0.5813(3) 0.8017(3) 0.77291(18) 0.0414(8) Uani 1 1 d . . .
C45 C 0.4737(3) 0.7490(3) 0.7800(2) 0.0514(9) Uani 1 1 d . B .
H45 H 0.4196 0.7729 0.7770 0.062 Uiso 1 1 calc R . .
C46 C 0.4439(3) 0.6646(3) 0.7911(2) 0.0584(10) Uani 1 1 d . . .
H46 H 0.3689 0.6292 0.7936 0.070 Uiso 1 1 calc R B .
C47 C 0.6164(3) 0.8945(2) 0.76145(17) 0.0386(7) Uani 1 1 d . B .
C48 C 0.7083(3) 0.9332(3) 0.7266(2) 0.0480(8) Uani 1 1 d . . .
H48 H 0.7474 0.8985 0.7073 0.058 Uiso 1 1 calc R B .
C49 C 0.7422(3) 1.0204(3) 0.7200(2) 0.0534(9) Uani 1 1 d . B .
H49 H 0.8057 1.0466 0.6973 0.064 Uiso 1 1 calc R . .
C50 C 0.5943(4) 1.0326(3) 0.7773(2) 0.0578(10) Uani 1 1 d . B .
H50 H 0.5541 1.0674 0.7938 0.069 Uiso 1 1 calc R . .
C51 C 0.5600(3) 0.9480(3) 0.78555(19) 0.0510(9) Uani 1 1 d . . .
H51 H 0.4960 0.9235 0.8082 0.061 Uiso 1 1 calc R B .
C52 C 0.7260(4) 1.1651(3) 0.7388(3) 0.0764(14) Uani 1 1 d . . .
H52A H 0.8078 1.1959 0.7557 0.092 Uiso 1 1 calc R . .
H52B H 0.6934 1.1982 0.7747 0.092 Uiso 1 1 calc R . .
C53 C 0.6926(5) 1.1671(4) 0.6503(3) 0.0843(15) Uani 1 1 d . . .
H53A H 0.7231 1.1323 0.6142 0.101 Uiso 1 1 calc R . .
H53B H 0.6107 1.1381 0.6341 0.101 Uiso 1 1 calc R . .
C54 C 0.7361(6) 1.2626(5) 0.6429(5) 0.137(3) Uani 1 1 d . . .
H54A H 0.7009 1.2956 0.6752 0.205 Uiso 1 1 calc R . .
H54B H 0.7193 1.2626 0.5868 0.205 Uiso 1 1 calc R . .
H54C H 0.8167 1.2923 0.6620 0.205 Uiso 1 1 calc R . .
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'
N N 0.0061 0.0033 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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
F4 P1 F3 91.5(2) . .
F4 P1 F5 91.6(2) . .
F3 P1 F5 91.40(18) . .
F4 P1 F1 89.1(2) . .
F3 P1 F1 178.13(18) . .
F5 P1 F1 90.38(19) . .
F4 P1 F2 178.7(2) . .
F3 P1 F2 89.0(2) . .
F5 P1 F2 89.59(19) . .
F1 P1 F2 90.4(2) . .
F4 P1 F6 89.4(2) . .
F3 P1 F6 88.13(16) . .
F5 P1 F6 178.94(19) . .
F1 P1 F6 90.08(17) . .
F2 P1 F6 89.45(18) . .
F7 P2 F10 93.0(3) . .
F7 P2 F11 91.6(3) . .
F10 P2 F11 91.89(19) . .
F7 P2 F12 90.4(3) . .
F10 P2 F12 88.02(18) . .
F11 P2 F12 178.0(3) . .
F7 P2 F9 179.7(3) . .
F10 P2 F9 87.2(2) . .
F11 P2 F9 88.6(3) . .
F12 P2 F9 89.4(2) . .
F7 P2 F8 90.9(2) . .
F10 P2 F8 175.9(2) . .
F11 P2 F8 89.07(17) . .
F12 P2 F8 90.88(16) . .
F9 P2 F8 88.8(2) . .
C27 O1 C26 117.9(3) . .
C24 O2 C25 111.5(3) . .
C23 O3 C22 111.8(3) . .
C20 O4 C21 118.9(3) . .
C19 O6 C38 116.9(3) . .
C32 O8 C33 117.5(3) . .
C9 O10 C10 112.9(2) . .
C12 O11 C11 109.6(3) . .
C35' O12 C34 127.8(4) . .
C35' O12 C35 109.8(6) . .
C34 O12 C35 111.9(5) . .
C46 N1 C42 120.2(3) . .
C46 N1 C41 120.4(4) . .
C42 N1 C41 119.4(4) . .
C49 N2 C50 120.3(3) . .
C49 N2 C52 118.9(4) . .
C50 N2 C52 120.7(4) . .
C2 C1 C6 120.1(3) . .
C2 C1 H1 120.0 . .
C6 C1 H1 120.0 . .
C1 C2 C3 120.4(3) . .
C1 C2 H2 119.8 . .
C3 C2 H2 119.8 . .
C4 C3 C2 119.2(3) . .
C4 C3 H3 120.4 . .
C2 C3 H3 120.4 . .
C3 C4 C5 120.1(3) . .
C3 C4 C7 126.1(3) . .
C5 C4 C7 113.8(2) . .
C6 C5 C4 121.0(3) . .
C6 C5 C14 126.4(3) . .
C4 C5 C14 112.4(3) . .
C5 C6 C1 119.2(3) . .
C5 C6 H6 120.4 . .
C1 C6 H6 120.4 . .
C16 C7 C4 107.8(2) . .
C16 C7 C8 103.8(2) . .
C4 C7 C8 104.4(2) . .
C16 C7 H7 113.3 . .
C4 C7 H7 113.3 . .
C8 C7 H7 113.3 . .
C9 C8 C13 121.4(3) . .
C9 C8 C7 125.8(3) . .
C13 C8 C7 112.8(2) . .
O10 C9 C8 120.9(3) . .
O10 C9 C13 120.7(3) . 2_677
C8 C9 C13 118.4(3) . 2_677
O10 C10 C11 108.6(3) . .
O10 C10 H10A 110.0 . .
C11 C10 H10A 110.0 . .
O10 C10 H10B 110.0 . .
C11 C10 H10B 110.0 . .
H10A C10 H10B 108.4 . .
O11 C11 C10 106.0(3) . .
O11 C11 H11A 110.5 . .
C10 C11 H11A 110.5 . .
O11 C11 H11B 110.5 . .
C10 C11 H11B 110.5 . .
H11A C11 H11B 108.7 . .
O11 C12 H12A 109.5 . .
O11 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
O11 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C9 C13 C8 120.2(3) 2_677 .
C9 C13 C14 126.5(3) 2_677 .
C8 C13 C14 113.3(2) . .
C5 C14 C15 108.4(2) . .
C5 C14 C13 104.4(2) . .
C15 C14 C13 104.0(2) . .
C5 C14 H14 113.1 . .
C15 C14 H14 113.1 . .
C13 C14 H14 113.1 . .
C16 C15 C18 121.0(3) . .
C16 C15 C14 112.9(2) . .
C18 C15 C14 125.9(3) . .
C15 C16 C17 119.5(3) . .
C15 C16 C7 114.1(3) . .
C17 C16 C7 126.3(3) . .
C16 C17 C20 119.9(3) . .
C16 C17 H17 120.0 . .
C20 C17 H17 120.0 . .
C19 C18 C15 119.8(3) . .
C19 C18 H18 120.1 . .
C15 C18 H18 120.1 . .
C18 C19 O6 124.7(3) . .
C18 C19 C20 119.8(3) . .
O6 C19 C20 115.3(3) . .
O4 C20 C17 117.2(3) . .
O4 C20 C19 122.5(3) . .
C17 C20 C19 120.0(3) . .
O4 C21 C22 108.0(3) . .
O4 C21 H21A 110.1 . .
C22 C21 H21A 110.1 . .
O4 C21 H21B 110.1 . .
C22 C21 H21B 110.1 . .
H21A C21 H21B 108.4 . .
O3 C22 C21 110.0(3) . .
O3 C22 H22A 109.7 . .
C21 C22 H22A 109.7 . .
O3 C22 H22B 109.7 . .
C21 C22 H22B 109.7 . .
H22A C22 H22B 108.2 . .
O3 C23 C24 107.2(5) . .
O3 C23 H23A 110.3 . .
C24 C23 H23A 110.3 . .
O3 C23 H23B 110.3 . .
C24 C23 H23B 110.3 . .
H23A C23 H23B 108.5 . .
O2 C24 C23 108.0(4) . .
O2 C24 H24A 110.1 . .
C23 C24 H24A 110.1 . .
O2 C24 H24B 110.1 . .
C23 C24 H24B 110.1 . .
H24A C24 H24B 108.4 . .
O2 C25 C26 106.9(3) . .
O2 C25 H25A 110.3 . .
C26 C25 H25A 110.3 . .
O2 C25 H25B 110.3 . .
C26 C25 H25B 110.3 . .
H25A C25 H25B 108.6 . .
O1 C26 C25 107.7(3) . .
O1 C26 H26A 110.2 . .
C25 C26 H26A 110.2 . .
O1 C26 H26B 110.2 . .
C25 C26 H26B 110.2 . .
H26A C26 H26B 108.5 . .
O1 C27 C28 126.1(4) . .
O1 C27 C32 115.8(3) . .
C28 C27 C32 118.0(4) . .
C27 C28 C29 119.6(4) . .
C27 C28 H28 120.2 . .
C29 C28 H28 120.2 . .
C30 C29 C28 121.3(5) . .
C30 C29 H29 119.4 . .
C28 C29 H29 119.4 . .
C29 C30 C31 121.4(5) . .
C29 C30 H30 119.3 . .
C31 C30 H30 119.3 . .
C32 C31 C30 119.0(4) . .
C32 C31 H31 120.5 . .
C30 C31 H31 120.5 . .
C31 C32 O8 124.4(3) . .
C31 C32 C27 120.7(4) . .
O8 C32 C27 114.9(3) . .
O8 C33 C34 107.5(3) . .
O8 C33 H33A 110.2 . .
C34 C33 H33A 110.2 . .
O8 C33 H33B 110.2 . .
C34 C33 H33B 110.2 . .
H33A C33 H33B 108.5 . .
O12 C34 C33 112.9(4) . .
O12 C34 H34A 109.0 . .
C33 C34 H34A 109.0 . .
O12 C34 H34B 109.0 . .
C33 C34 H34B 109.0 . .
H34A C34 H34B 107.8 . .
C36 O7 C37 115.7(5) . .
O12 C35 C36 108.5(7) . .
O12 C35 H35A 110.0 . .
C36 C35 H35A 110.0 . .
O12 C35 H35B 110.0 . .
C36 C35 H35B 110.0 . .
H35A C35 H35B 108.4 . .
O7 C36 C35 109.0(6) . .
O7 C36 H36A 109.9 . .
C35 C36 H36A 109.9 . .
O7 C36 H36B 109.9 . .
C35 C36 H36B 109.9 . .
H36A C36 H36B 108.3 . .
C36' O7' C37 116.8(5) . .
O12 C35' C36' 120.7(6) . .
O12 C35' H35C 107.2 . .
C36' C35' H35C 107.2 . .
O12 C35' H35D 107.2 . .
C36' C35' H35D 107.2 . .
H35C C35' H35D 106.8 . .
C35' C36' O7' 110.4(6) . .
C35' C36' H36C 109.6 . .
O7' C36' H36C 109.6 . .
C35' C36' H36D 109.6 . .
O7' C36' H36D 109.6 . .
H36C C36' H36D 108.1 . .
O7' C37 C38 104.5(4) . .
O7' C37 O7 43.7(3) . .
C38 C37 O7 106.1(4) . .
O7' C37 H37A 142.1 . .
C38 C37 H37A 110.5 . .
O7 C37 H37A 110.5 . .
O7' C37 H37B 70.7 . .
C38 C37 H37B 110.5 . .
O7 C37 H37B 110.5 . .
H37A C37 H37B 108.7 . .
O7' C37 H37C 110.9 . .
C38 C37 H37C 110.9 . .
O7 C37 H37C 140.2 . .
H37A C37 H37C 69.8 . .
H37B C37 H37C 41.9 . .
O7' C37 H37D 110.9 . .
C38 C37 H37D 110.9 . .
O7 C37 H37D 69.9 . .
H37A C37 H37D 42.6 . .
H37B C37 H37D 136.4 . .
H37C C37 H37D 108.9 . .
O6 C38 C37 105.4(4) . .
O6 C38 H38A 110.7 . .
C37 C38 H38A 110.7 . .
O6 C38 H38B 110.7 . .
C37 C38 H38B 110.7 . .
H38A C38 H38B 108.8 . .
C40 C39 H39A 109.5 . .
C40 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
C40 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
C39 C40 C41 111.1(7) . .
C39 C40 H40A 109.4 . .
C41 C40 H40A 109.4 . .
C39 C40 H40B 109.4 . .
C41 C40 H40B 109.4 . .
H40A C40 H40B 108.0 . .
C40' C39' H39D 109.5 . .
C40' C39' H39E 109.5 . .
H39D C39' H39E 109.5 . .
C40' C39' H39F 109.5 . .
H39D C39' H39F 109.5 . .
H39E C39' H39F 109.5 . .
C39' C40' C41 104.8(8) . .
C39' C40' H40C 110.8 . .
C41 C40' H40C 110.8 . .
C39' C40' H40D 110.8 . .
C41 C40' H40D 110.8 . .
H40C C40' H40D 108.9 . .
N1 C41 C40' 109.3(4) . .
N1 C41 C40 108.9(4) . .
C40' C41 C40 41.2(4) . .
N1 C41 H41 109.9 . .
C40' C41 H41 137.9 . .
C40 C41 H41 109.9 . .
N1 C41 H40' 109.9 . .
C40' C41 H40' 71.5 . .
C40 C41 H40' 109.9 . .
H41 C41 H40' 108.3 . .
C43 C42 N1 120.5(3) . .
C43 C42 H42 119.8 . .
N1 C42 H42 119.8 . .
C42 C43 C44 120.5(3) . .
C42 C43 H43 119.8 . .
C44 C43 H43 119.8 . .
C45 C44 C43 116.7(3) . .
C45 C44 C47 122.9(3) . .
C43 C44 C47 120.3(3) . .
C46 C45 C44 121.8(3) . .
C46 C45 H45 119.1 . .
C44 C45 H45 119.1 . .
N1 C46 C45 120.2(4) . .
N1 C46 H46 119.9 . .
C45 C46 H46 119.9 . .
C51 C47 C48 116.9(3) . .
C51 C47 C44 121.6(3) . .
C48 C47 C44 121.5(3) . .
C49 C48 C47 120.4(3) . .
C49 C48 H48 119.8 . .
C47 C48 H48 119.8 . .
N2 C49 C48 120.3(4) . .
N2 C49 H49 119.9 . .
C48 C49 H49 119.9 . .
C51 C50 N2 120.8(3) . .
C51 C50 H50 119.6 . .
N2 C50 H50 119.6 . .
C50 C51 C47 121.3(4) . .
C50 C51 H51 119.4 . .
C47 C51 H51 119.4 . .
N2 C52 C53 110.5(4) . .
N2 C52 H52A 109.6 . .
C53 C52 H52A 109.6 . .
N2 C52 H52B 109.6 . .
C53 C52 H52B 109.6 . .
H52A C52 H52B 108.1 . .
C54 C53 C52 110.4(5) . .
C54 C53 H53A 109.6 . .
C52 C53 H53A 109.6 . .
C54 C53 H53B 109.6 . .
C52 C53 H53B 109.6 . .
H53A C53 H53B 108.1 . .
C53 C54 H54A 109.5 . .
C53 C54 H54B 109.5 . .
H54A C54 H54B 109.5 . .
C53 C54 H54C 109.5 . .
H54A C54 H54C 109.5 . .
H54B C54 H54C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
P1 F4 1.566(3) .
P1 F3 1.575(3) .
P1 F5 1.575(3) .
P1 F1 1.577(3) .
P1 F2 1.581(3) .
P1 F6 1.592(3) .
P2 F7 1.510(4) .
P2 F10 1.576(3) .
P2 F11 1.580(3) .
P2 F12 1.581(3) .
P2 F9 1.581(4) .
P2 F8 1.591(3) .
O1 C27 1.358(5) .
O1 C26 1.422(4) .
O2 C24 1.422(6) .
O2 C25 1.437(4) .
O3 C23 1.375(5) .
O3 C22 1.422(4) .
O4 C20 1.382(4) .
O4 C21 1.440(4) .
O6 C19 1.379(4) .
O6 C38 1.422(5) .
O8 C32 1.387(5) .
O8 C33 1.437(4) .
O10 C9 1.373(3) .
O10 C10 1.440(4) .
O11 C12 1.439(5) .
O11 C11 1.442(5) .
O12 C35' 1.334(8) .
O12 C34 1.372(6) .
O12 C35 1.393(9) .
N1 C46 1.339(5) .
N1 C42 1.368(5) .
N1 C41 1.490(5) .
N2 C49 1.351(5) .
N2 C50 1.357(5) .
N2 C52 1.485(5) .
C1 C2 1.391(5) .
C1 C6 1.395(5) .
C1 H1 0.9500 .
C2 C3 1.394(5) .
C2 H2 0.9500 .
C3 C4 1.381(4) .
C3 H3 0.9500 .
C4 C5 1.398(4) .
C4 C7 1.531(4) .
C5 C6 1.370(4) .
C5 C14 1.522(4) .
C6 H6 0.9500 .
C7 C16 1.505(4) .
C7 C8 1.531(4) .
C7 H7 1.0000 .
C8 C9 1.395(4) .
C8 C13 1.398(4) .
C9 C13 1.397(4) 2_677
C10 C11 1.495(5) .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 C9 1.397(4) 2_677
C13 C14 1.532(4) .
C14 C15 1.523(4) .
C14 H14 1.0000 .
C15 C16 1.389(4) .
C15 C18 1.399(4) .
C16 C17 1.393(4) .
C17 C20 1.395(4) .
C17 H17 0.9500 .
C18 C19 1.374(5) .
C18 H18 0.9500 .
C19 C20 1.414(5) .
C21 C22 1.480(5) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 C24 1.533(8) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C25 C26 1.492(6) .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C27 C28 1.392(6) .
C27 C32 1.403(5) .
C28 C29 1.406(7) .
C28 H28 0.9500 .
C29 C30 1.312(7) .
C29 H29 0.9500 .
C30 C31 1.389(7) .
C30 H30 0.9500 .
C31 C32 1.385(5) .
C31 H31 0.9500 .
C33 C34 1.472(6) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
O7 C36 1.455(6) .
O7 C37 1.531(6) .
C35 C36 1.471(9) .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
O7' C36' 1.421(7) .
O7' C37 1.430(6) .
C35' C36' 1.416(9) .
C35' H35C 0.9900 .
C35' H35D 0.9900 .
C36' H36C 0.9900 .
C36' H36D 0.9900 .
C37 C38 1.519(5) .
C37 H37A 0.9900 .
C37 H37B 0.9900 .
C37 H37C 0.9900 .
C37 H37D 0.9900 .
C38 H38A 0.9900 .
C38 H38B 0.9900 .
C39 C40 1.486(9) .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
C40 C41 1.588(8) .
C40 H40A 0.9900 .
C40 H40B 0.9900 .
C39' C40' 1.495(9) .
C39' H39D 0.9800 .
C39' H39E 0.9800 .
C39' H39F 0.9800 .
C40' C41 1.558(8) .
C40' H40C 0.9900 .
C40' H40D 0.9900 .
C41 H41 0.9900 .
C41 H40' 0.9900 .
C42 C43 1.356(5) .
C42 H42 0.9500 .
C43 C44 1.395(4) .
C43 H43 0.9500 .
C44 C45 1.388(5) .
C44 C47 1.478(5) .
C45 C46 1.351(6) .
C45 H45 0.9500 .
C46 H46 0.9500 .
C47 C51 1.398(4) .
C47 C48 1.398(5) .
C48 C49 1.363(5) .
C48 H48 0.9500 .
C49 H49 0.9500 .
C50 C51 1.332(6) .
C50 H50 0.9500 .
C51 H51 0.9500 .
C52 C53 1.569(7) .
C52 H52A 0.9900 .
C52 H52B 0.9900 .
C53 C54 1.488(7) .
C53 H53A 0.9900 .
C53 H53B 0.9900 .
C54 H54A 0.9800 .
C54 H54B 0.9800 .
C54 H54C 0.9800 .
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_4
C6 C1 C2 C3 0.1(5) . .
C1 C2 C3 C4 0.0(5) . .
C2 C3 C4 C5 0.4(4) . .
C2 C3 C4 C7 -176.7(3) . .
C3 C4 C5 C6 -0.9(4) . .
C7 C4 C5 C6 176.6(3) . .
C3 C4 C5 C14 -176.8(2) . .
C7 C4 C5 C14 0.6(3) . .
C4 C5 C6 C1 1.0(4) . .
C14 C5 C6 C1 176.3(3) . .
C2 C1 C6 C5 -0.6(5) . .
C3 C4 C7 C16 -129.8(3) . .
C5 C4 C7 C16 53.0(3) . .
C3 C4 C7 C8 120.3(3) . .
C5 C4 C7 C8 -57.0(3) . .
C16 C7 C8 C9 123.8(3) . .
C4 C7 C8 C9 -123.4(3) . .
C16 C7 C8 C13 -57.7(3) . .
C4 C7 C8 C13 55.1(3) . .
C10 O10 C9 C8 -100.8(3) . .
C10 O10 C9 C13 82.2(3) . 2_677
C13 C8 C9 O10 -178.0(2) . .
C7 C8 C9 O10 0.5(4) . .
C13 C8 C9 C13 -0.9(4) . 2_677
C7 C8 C9 C13 177.5(3) . 2_677
C9 O10 C10 C11 -167.7(3) . .
C12 O11 C11 C10 173.2(3) . .
O10 C10 C11 O11 66.6(4) . .
C9 C8 C13 C9 1.0(4) . 2_677
C7 C8 C13 C9 -177.7(2) . 2_677
C9 C8 C13 C14 -179.7(2) . .
C7 C8 C13 C14 1.6(3) . .
C6 C5 C14 C15 130.4(3) . .
C4 C5 C14 C15 -53.9(3) . .
C6 C5 C14 C13 -119.2(3) . .
C4 C5 C14 C13 56.5(3) . .
C9 C13 C14 C5 121.0(3) 2_677 .
C8 C13 C14 C5 -58.2(3) . .
C9 C13 C14 C15 -125.4(3) 2_677 .
C8 C13 C14 C15 55.3(3) . .
C5 C14 C15 C16 53.7(3) . .
C13 C14 C15 C16 -56.9(3) . .
C5 C14 C15 C18 -131.1(3) . .
C13 C14 C15 C18 118.3(3) . .
C18 C15 C16 C17 0.9(4) . .
C14 C15 C16 C17 176.4(3) . .
C18 C15 C16 C7 -174.8(3) . .
C14 C15 C16 C7 0.7(4) . .
C4 C7 C16 C15 -53.6(3) . .
C8 C7 C16 C15 56.7(3) . .
C4 C7 C16 C17 131.0(3) . .
C8 C7 C16 C17 -118.7(3) . .
C15 C16 C17 C20 -1.1(4) . .
C7 C16 C17 C20 174.0(3) . .
C16 C15 C18 C19 0.5(4) . .
C14 C15 C18 C19 -174.3(3) . .
C15 C18 C19 O6 173.7(3) . .
C15 C18 C19 C20 -1.8(5) . .
C38 O6 C19 C18 18.5(5) . .
C38 O6 C19 C20 -165.8(3) . .
C21 O4 C20 C17 -126.6(4) . .
C21 O4 C20 C19 60.6(4) . .
C16 C17 C20 O4 -173.1(3) . .
C16 C17 C20 C19 -0.1(4) . .
C18 C19 C20 O4 174.2(3) . .
O6 C19 C20 O4 -1.7(4) . .
C18 C19 C20 C17 1.5(5) . .
O6 C19 C20 C17 -174.3(3) . .
C20 O4 C21 C22 173.5(3) . .
C23 O3 C22 C21 -175.8(4) . .
O4 C21 C22 O3 63.4(5) . .
C22 O3 C23 C24 -164.7(4) . .
C25 O2 C24 C23 -166.1(4) . .
O3 C23 C24 O2 -68.2(6) . .
C24 O2 C25 C26 177.7(5) . .
C27 O1 C26 C25 -174.1(3) . .
O2 C25 C26 O1 72.6(4) . .
C26 O1 C27 C28 12.3(5) . .
C26 O1 C27 C32 -170.5(3) . .
O1 C27 C28 C29 177.5(4) . .
C32 C27 C28 C29 0.4(6) . .
C27 C28 C29 C30 -0.9(7) . .
C28 C29 C30 C31 1.3(8) . .
C29 C30 C31 C32 -1.1(7) . .
C30 C31 C32 O8 179.5(4) . .
C30 C31 C32 C27 0.6(6) . .
C33 O8 C32 C31 -21.0(5) . .
C33 O8 C32 C27 158.0(3) . .
O1 C27 C32 C31 -177.7(3) . .
C28 C27 C32 C31 -0.2(5) . .
O1 C27 C32 O8 3.3(4) . .
C28 C27 C32 O8 -179.2(3) . .
C32 O8 C33 C34 -160.7(3) . .
C35' O12 C34 C33 -127.1(6) . .
C35 O12 C34 C33 92.0(6) . .
O8 C33 C34 O12 -67.5(5) . .
C35' O12 C35 C36 27.4(8) . .
C34 O12 C35 C36 175.4(5) . .
C37 O7 C36 C35 -165.9(6) . .
O12 C35 C36 O7 62.2(8) . .
C34 O12 C35' C36' -176.1(7) . .
C35 O12 C35' C36' -34.6(9) . .
O12 C35' C36' O7' -52.0(11) . .
C37 O7' C36' C35' 162.1(7) . .
C36' O7' C37 C38 161.0(7) . .
C36' O7' C37 O7 -100.7(8) . .
C36 O7 C37 O7' 95.7(7) . .
C36 O7 C37 C38 -170.0(5) . .
C19 O6 C38 C37 -176.0(3) . .
O7' C37 C38 O6 98.7(5) . .
O7 C37 C38 O6 53.4(4) . .
C46 N1 C41 C40' -66.6(6) . .
C42 N1 C41 C40' 111.8(5) . .
C46 N1 C41 C40 -110.3(5) . .
C42 N1 C41 C40 68.0(5) . .
C39' C40' C41 N1 -74.1(9) . .
C39' C40' C41 C40 23.0(8) . .
C39 C40 C41 N1 64.2(8) . .
C39 C40 C41 C40' -33.8(7) . .
C46 N1 C42 C43 0.7(5) . .
C41 N1 C42 C43 -177.6(3) . .
N1 C42 C43 C44 1.0(5) . .
C42 C43 C44 C45 -1.0(5) . .
C42 C43 C44 C47 177.8(3) . .
C43 C44 C45 C46 -0.8(5) . .
C47 C44 C45 C46 -179.5(3) . .
C42 N1 C46 C45 -2.5(5) . .
C41 N1 C46 C45 175.9(3) . .
C44 C45 C46 N1 2.5(6) . .
C45 C44 C47 C51 23.9(5) . .
C43 C44 C47 C51 -154.7(3) . .
C45 C44 C47 C48 -156.6(3) . .
C43 C44 C47 C48 24.7(5) . .
C51 C47 C48 C49 2.5(5) . .
C44 C47 C48 C49 -177.0(3) . .
C50 N2 C49 C48 -0.8(6) . .
C52 N2 C49 C48 179.1(4) . .
C47 C48 C49 N2 -1.3(6) . .
C49 N2 C50 C51 1.7(6) . .
C52 N2 C50 C51 -178.1(4) . .
N2 C50 C51 C47 -0.5(6) . .
C48 C47 C51 C50 -1.6(5) . .
C44 C47 C51 C50 177.8(3) . .
C49 N2 C52 C53 77.5(5) . .
C50 N2 C52 C53 -102.7(5) . .
N2 C52 C53 C54 -178.1(5) . .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.201 0.299 0.500 677 254 ' '
