#------------------------------------------------------------------------------
#$Date: 2016-03-26 18:16:36 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180420 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/89/7208929.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_7208929
loop_
_publ_author_name
'Qin, Xiao'
'Ni, Xin-Long'
'Hu, Jing-Xu'
'Chen, Kai'
'Zhang, Yun-Qian'
'Redshaw, Carl'
'Zhu, Qian-Jiang'
'Xue, Sai-Feng'
'Tao, Zhu'
_publ_section_title
;
 Macrocycle-based metal ion complexation: a study of the lanthanide
 contraction effect towards hexacyclohexanocucurbit[6]uil
;
_journal_issue                   4
_journal_name_full               CrystEngComm
_journal_page_first              738
_journal_paper_doi               10.1039/c2ce26225h
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C60 H128 Cl2 N25 O43 Pr'
_chemical_formula_weight         2099.68
_chemical_name_systematic
;
?
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 110.470(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.6667(8)
_cell_length_b                   28.785(2)
_cell_length_c                   14.6296(11)
_cell_measurement_temperature    223(2)
_cell_volume                     4208.2(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker CCD Area Detector'
_diffrn_measurement_method       'φ and ω scan'
_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  0.0758
_diffrn_reflns_av_sigmaI/netI    0.0741
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            35332
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         1.41
_exptl_absorpt_coefficient_mu    0.756
_exptl_absorpt_correction_T_max  0.9214
_exptl_absorpt_correction_T_min  0.8822
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.657
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2200
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_platon_squeeze_details
;
;
_refine_diff_density_max         2.123
_refine_diff_density_min         -2.984
_refine_diff_density_rms         0.163
_refine_ls_extinction_coef       0.0004(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.264
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     485
_refine_ls_number_reflns         7611
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.264
_refine_ls_R_factor_all          0.1504
_refine_ls_R_factor_gt           0.1109
_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)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3278
_refine_ls_wR_factor_ref         0.3602
_reflns_number_gt                4534
_reflns_number_total             7611
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce26225h.txt
_cod_data_source_block           p5
_cod_original_cell_volume        4208.2(6)
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               7208929
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, 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
O3W O 0.0940(7) 0.2500 -0.3050(5) 0.219(7) Uani 1 2 d S
O1W O 0.9156(4) 0.2500 -0.1740(3) 0.0752(19) Uani 1 2 d S
O2W O 1.3048(3) 0.3006(2) 0.0734(3) 0.0951(17) Uani 1 1 d .
Cl1 Cl 1.1769(3) 0.29603(18) -0.1306(2) 0.2140(18) Uani 1 1 d .
N13 N 0.7630(6) 0.2500 -0.0496(5) 0.0908(12) Uani 1 2 d S
O9 O 0.8770(5) 0.2500 0.0090(4) 0.0908(12) Uani 1 2 d S
O10 O 0.7008(4) 0.21344(19) -0.0771(3) 0.0908(12) Uani 1 1 d .
Pr1 Pr 1.10336(3) 0.2500 -0.01213(3) 0.0912(2) Uani 1 2 d S
C1 C 1.0336(6) 0.2500 0.1930(4) 0.0587(16) Uani 1 2 d S
C2 C 0.8772(4) 0.22266(18) 0.2593(3) 0.0475(13) Uani 1 1 d .
C3 C 0.6690(6) 0.2500 0.1553(4) 0.0587(16) Uani 1 2 d S
C4 C 1.0222(5) 0.1664(2) 0.1984(3) 0.0726(18) Uani 1 1 d .
H4A H 1.0312 0.1463 0.2546 0.087 Uiso 1 1 calc R
H4B H 1.1107 0.1686 0.1925 0.087 Uiso 1 1 calc R
C5 C 0.6830(4) 0.16569(16) 0.1794(3) 0.0452(13) Uani 1 1 d .
H5A H 0.7203 0.1482 0.2404 0.054 Uiso 1 1 calc R
H5B H 0.5868 0.1693 0.1659 0.054 Uiso 1 1 calc R
C6 C 0.9529(5) 0.1446(2) 0.0271(3) 0.0706(18) Uani 1 1 d .
C7 C 0.8248(5) 0.1125(2) 0.1111(3) 0.0643(16) Uani 1 1 d .
C8 C 0.7806(5) 0.0864(2) 0.0075(3) 0.0644(16) Uani 1 1 d .
C9 C 0.5976(4) 0.12868(17) 0.0185(3) 0.0465(12) Uani 1 1 d .
C10 C 0.8801(5) 0.1013(3) -0.1296(3) 0.076(2) Uani 1 1 d .
H10A H 0.9629 0.1149 -0.1323 0.091 Uiso 1 1 calc R
H10B H 0.8895 0.0674 -0.1303 0.091 Uiso 1 1 calc R
C11 C 0.5545(5) 0.0750(2) -0.1216(3) 0.0578(15) Uani 1 1 d .
H11A H 0.4637 0.0747 -0.1195 0.069 Uiso 1 1 calc R
H11B H 0.5837 0.0426 -0.1202 0.069 Uiso 1 1 calc R
C12 C 0.7948(4) 0.1435(2) -0.2826(3) 0.0574(15) Uani 1 1 d .
C13 C 0.6480(4) 0.08730(17) -0.2611(3) 0.0475(13) Uani 1 1 d .
C14 C 0.5853(4) 0.11179(16) -0.3605(3) 0.0394(12) Uani 1 1 d .
C15 C 0.4520(4) 0.12707(16) -0.2662(3) 0.0430(12) Uani 1 1 d .
C16 C 0.6923(4) 0.16517(16) -0.4551(3) 0.0449(12) Uani 1 1 d .
H16A H 0.6428 0.1466 -0.5126 0.054 Uiso 1 1 calc R
H16B H 0.7851 0.1673 -0.4526 0.054 Uiso 1 1 calc R
C17 C 0.3763(4) 0.16575(17) -0.4244(3) 0.0487(14) Uani 1 1 d .
H17A H 0.2954 0.1691 -0.4079 0.058 Uiso 1 1 calc R
H17B H 0.3521 0.1485 -0.4859 0.058 Uiso 1 1 calc R
C18 C 0.7163(5) 0.2500 -0.4492(4) 0.0378(17) Uani 1 2 d S
C19 C 0.4908(4) 0.22296(17) -0.5075(3) 0.0419(12) Uani 1 1 d .
C20 C 0.3857(5) 0.2500 -0.4028(4) 0.0385(17) Uani 1 2 d S
C21 C 1.0395(5) 0.2231(2) 0.4337(4) 0.092(3) Uani 1 1 d .
H21A H 1.0512 0.2122 0.4996 0.111 Uiso 1 1 calc R
H21B H 1.1162 0.2122 0.4175 0.111 Uiso 1 1 calc R
C22 C 0.9100(5) 0.2015(2) 0.3609(3) 0.0669(17) Uani 1 1 d .
H22A H 0.9216 0.1679 0.3575 0.080 Uiso 1 1 calc R
H22B H 0.8355 0.2071 0.3840 0.080 Uiso 1 1 calc R
C23 C 0.8588(6) 0.0771(2) 0.1955(4) 0.0851(19) Uani 1 1 d .
C24A C 0.7358(9) 0.0325(3) 0.1715(6) 0.047(2) Uani 0.50 1 d P
H24A H 0.7567 0.0118 0.2279 0.056 Uiso 0.50 1 calc PR
H24B H 0.6477 0.0463 0.1601 0.056 Uiso 0.50 1 calc PR
C24 C 1.0006(11) 0.0562(3) 0.1912(7) 0.059(2) Uani 0.50 1 d P
H24C H 1.0680 0.0809 0.2052 0.070 Uiso 0.50 1 calc PR
H24D H 1.0343 0.0316 0.2400 0.070 Uiso 0.50 1 calc PR
C25A C 0.7334(9) 0.0067(3) 0.0875(7) 0.052(3) Uani 0.50 1 d P
H25A H 0.6402 0.0009 0.0464 0.062 Uiso 0.50 1 calc PR
H25B H 0.7767 -0.0234 0.1085 0.062 Uiso 0.50 1 calc PR
C25 C 0.9738(11) 0.0368(3) 0.0896(7) 0.059(2) Uani 0.50 1 d P
H25C H 1.0101 0.0053 0.0957 0.070 Uiso 0.50 1 calc PR
H25D H 1.0223 0.0558 0.0573 0.070 Uiso 0.50 1 calc PR
C26 C 0.8136(5) 0.03521(19) 0.0190(4) 0.0704(17) Uani 1 1 d .
C27 C 0.6729(5) 0.0377(2) -0.2713(4) 0.0636(17) Uani 1 1 d .
H27A H 0.7108 0.0237 -0.2064 0.076 Uiso 1 1 calc R
H27B H 0.7386 0.0344 -0.3038 0.076 Uiso 1 1 calc R
C28 C 0.5454(6) 0.01196(14) -0.3299(4) 0.0591(15) Uani 1 1 d .
H28A H 0.5698 -0.0174 -0.3533 0.071 Uiso 1 1 calc R
H28B H 0.4959 0.0044 -0.2866 0.071 Uiso 1 1 calc R
C29 C 0.4551(5) 0.03884(18) -0.4159(4) 0.0607(16) Uani 1 1 d .
H29A H 0.3820 0.0527 -0.3992 0.073 Uiso 1 1 calc R
H29B H 0.4159 0.0177 -0.4711 0.073 Uiso 1 1 calc R
C30 C 0.5328(5) 0.07684(17) -0.4448(3) 0.0495(13) Uani 1 1 d .
H30A H 0.4745 0.0927 -0.5035 0.059 Uiso 1 1 calc R
H30B H 0.6080 0.0632 -0.4593 0.059 Uiso 1 1 calc R
C31 C 0.4250(4) 0.2031(2) -0.6077(3) 0.0531(15) Uani 1 1 d .
H31A H 0.3284 0.2086 -0.6290 0.064 Uiso 1 1 calc R
H31B H 0.4394 0.1694 -0.6053 0.064 Uiso 1 1 calc R
C32 C 0.4794(5) 0.22428(19) -0.6817(3) 0.0635(16) Uani 1 1 d .
H32A H 0.5712 0.2133 -0.6677 0.076 Uiso 1 1 calc R
H32B H 0.4253 0.2133 -0.7470 0.076 Uiso 1 1 calc R
N1 N 0.9839(3) 0.21143(17) 0.2187(3) 0.0572(13) Uani 1 1 d .
N2 N 0.7442(3) 0.21155(13) 0.1933(2) 0.0421(10) Uani 1 1 d .
N3 N 0.9331(4) 0.14397(18) 0.1121(3) 0.0686(14) Uani 1 1 d .
N4 N 0.8657(4) 0.11481(16) -0.0373(3) 0.0580(12) Uani 1 1 d .
N5 N 0.7012(3) 0.13867(14) 0.1016(3) 0.0486(11) Uani 1 1 d .
N6 N 0.6420(4) 0.09835(15) -0.0355(3) 0.0582(12) Uani 1 1 d .
N7 N 0.7720(3) 0.11486(14) -0.2150(3) 0.0473(11) Uani 1 1 d .
N8 N 0.6906(4) 0.14099(14) -0.3691(2) 0.0466(11) Uani 1 1 d .
N9 N 0.5505(3) 0.09640(14) -0.2146(2) 0.0470(11) Uani 1 1 d .
N10 N 0.4750(3) 0.13881(12) -0.3478(2) 0.0368(10) Uani 1 1 d .
N11 N 0.6355(3) 0.21158(13) -0.4676(2) 0.0396(10) Uani 1 1 d .
N12 N 0.4235(3) 0.21211(14) -0.4390(2) 0.0437(10) Uani 1 1 d .
O1 O 1.1272(4) 0.2500 0.1588(3) 0.0681(7) Uani 1 2 d S
O2 O 1.0361(3) 0.17044(15) 0.0056(2) 0.0681(7) Uani 1 1 d .
O3 O 0.8972(3) 0.16677(15) -0.2690(2) 0.0678(12) Uani 1 1 d .
O4 O 0.8359(4) 0.2500 -0.4269(3) 0.0565(15) Uani 1 2 d S
O5 O 0.5521(4) 0.2500 0.1000(3) 0.0681(7) Uani 1 2 d S
O6 O 0.4833(3) 0.14405(15) -0.0048(2) 0.0681(7) Uani 1 1 d .
O7 O 0.3609(3) 0.14205(12) -0.2398(2) 0.0546(9) Uani 1 1 d .
O8 O 0.3217(4) 0.2500 -0.3449(3) 0.0497(13) Uani 1 2 d S
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'
Pr Pr -0.2180 2.8214 '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_1
_geom_angle_site_symmetry_3
O9 N13 O10 121.3(3) . .
O9 N13 O10 121.3(3) . 4_565
O10 N13 O10 117.0(6) . 4_565
N13 O9 Pr1 132.2(5) . .
O1 Pr1 O2 79.56(8) . .
O1 Pr1 O2 79.56(8) . 4_565
O2 Pr1 O2 139.54(17) . 4_565
O1 Pr1 O1W 137.27(16) . .
O2 Pr1 O1W 86.17(8) . .
O2 Pr1 O1W 86.17(8) 4_565 .
O1 Pr1 Cl1 139.95(11) . 4_565
O2 Pr1 Cl1 75.71(14) . 4_565
O2 Pr1 Cl1 137.89(14) 4_565 4_565
O1W Pr1 Cl1 71.84(12) . 4_565
O1 Pr1 Cl1 139.95(11) . .
O2 Pr1 Cl1 137.89(14) . .
O2 Pr1 Cl1 75.71(14) 4_565 .
O1W Pr1 Cl1 71.84(12) . .
Cl1 Pr1 Cl1 63.6(2) 4_565 .
O1 Pr1 O2W 74.07(12) . .
O2 Pr1 O2W 135.79(13) . .
O2 Pr1 O2W 68.77(13) 4_565 .
O1W Pr1 O2W 136.44(12) . .
Cl1 Pr1 O2W 103.19(13) 4_565 .
Cl1 Pr1 O2W 67.82(12) . .
O1 Pr1 O2W 74.07(12) . 4_565
O2 Pr1 O2W 68.77(13) . 4_565
O2 Pr1 O2W 135.79(13) 4_565 4_565
O1W Pr1 O2W 136.44(12) . 4_565
Cl1 Pr1 O2W 67.82(12) 4_565 4_565
Cl1 Pr1 O2W 103.19(13) . 4_565
O2W Pr1 O2W 70.2(2) . 4_565
O1 Pr1 O9 68.63(16) . .
O2 Pr1 O9 70.10(8) . .
O2 Pr1 O9 70.10(8) 4_565 .
O1W Pr1 O9 68.64(17) . .
Cl1 Pr1 O9 128.53(12) 4_565 .
Cl1 Pr1 O9 128.53(12) . .
O2W Pr1 O9 128.16(13) . .
O2W Pr1 O9 128.16(13) 4_565 .
O1 C1 N1 123.8(3) . .
O1 C1 N1 123.8(3) . 4_565
N1 C1 N1 112.0(6) . 4_565
N2 C2 N1 113.2(3) . .
N2 C2 C22 113.5(4) . .
N1 C2 C22 110.7(4) . .
N2 C2 C2 102.8(2) . 4_565
N1 C2 C2 102.5(3) . 4_565
C22 C2 C2 113.4(3) . 4_565
O5 C3 N2 125.8(2) . 4_565
O5 C3 N2 125.8(2) . .
N2 C3 N2 108.3(5) 4_565 .
N1 C4 N3 116.2(4) . .
N1 C4 H4A 108.2 . .
N3 C4 H4A 108.2 . .
N1 C4 H4B 108.2 . .
N3 C4 H4B 108.2 . .
H4A C4 H4B 107.4 . .
N5 C5 N2 114.9(4) . .
N5 C5 H5A 108.5 . .
N2 C5 H5A 108.5 . .
N5 C5 H5B 108.5 . .
N2 C5 H5B 108.5 . .
H5A C5 H5B 107.5 . .
O2 C6 N3 125.9(5) . .
O2 C6 N4 124.0(5) . .
N3 C6 N4 110.1(5) . .
N3 C7 N5 111.0(5) . .
N3 C7 C23 115.9(4) . .
N5 C7 C23 111.3(4) . .
N3 C7 C8 105.6(4) . .
N5 C7 C8 101.1(3) . .
C23 C7 C8 110.8(5) . .
N6 C8 C26 116.7(5) . .
N6 C8 N4 111.0(4) . .
C26 C8 N4 114.8(4) . .
N6 C8 C7 102.6(4) . .
C26 C8 C7 111.8(4) . .
N4 C8 C7 97.6(4) . .
O6 C9 N5 126.2(4) . .
O6 C9 N6 125.4(4) . .
N5 C9 N6 108.3(4) . .
N7 C10 N4 114.9(4) . .
N7 C10 H10A 108.5 . .
N4 C10 H10A 108.5 . .
N7 C10 H10B 108.5 . .
N4 C10 H10B 108.5 . .
H10A C10 H10B 107.5 . .
N6 C11 N9 114.2(4) . .
N6 C11 H11A 108.7 . .
N9 C11 H11A 108.7 . .
N6 C11 H11B 108.7 . .
N9 C11 H11B 108.7 . .
H11A C11 H11B 107.6 . .
O3 C12 N8 124.4(5) . .
O3 C12 N7 125.4(4) . .
N8 C12 N7 110.2(4) . .
N9 C13 C27 114.0(4) . .
N9 C13 N7 111.2(4) . .
C27 C13 N7 113.6(4) . .
N9 C13 C14 102.4(3) . .
C27 C13 C14 112.5(4) . .
N7 C13 C14 102.0(4) . .
N8 C14 N10 112.5(4) . .
N8 C14 C30 112.8(4) . .
N10 C14 C30 111.3(3) . .
N8 C14 C13 104.7(3) . .
N10 C14 C13 102.9(3) . .
C30 C14 C13 111.9(4) . .
O7 C15 N10 126.5(4) . .
O7 C15 N9 125.6(4) . .
N10 C15 N9 107.9(4) . .
N8 C16 N11 114.9(4) . .
N8 C16 H16A 108.5 . .
N11 C16 H16A 108.5 . .
N8 C16 H16B 108.5 . .
N11 C16 H16B 108.5 . .
H16A C16 H16B 107.5 . .
N10 C17 N12 113.7(3) . .
N10 C17 H17A 108.8 . .
N12 C17 H17A 108.8 . .
N10 C17 H17B 108.8 . .
N12 C17 H17B 108.8 . .
H17A C17 H17B 107.7 . .
O4 C18 N11 126.1(2) . .
O4 C18 N11 126.1(2) . 4_565
N11 C18 N11 107.7(4) . 4_565
N12 C19 N11 112.2(3) . .
N12 C19 C31 114.6(4) . .
N11 C19 C31 111.5(4) . .
N12 C19 C19 102.4(2) . 4_565
N11 C19 C19 102.8(2) . 4_565
C31 C19 C19 112.4(3) . 4_565
O8 C20 N12 125.2(3) . .
O8 C20 N12 125.2(3) . 4_565
N12 C20 N12 109.5(5) . 4_565
C21 C21 C22 113.7(3) 4_565 .
C21 C21 H21A 108.8 4_565 .
C22 C21 H21A 108.8 . .
C21 C21 H21B 108.8 4_565 .
C22 C21 H21B 108.8 . .
H21A C21 H21B 107.7 . .
C2 C22 C21 110.8(5) . .
C2 C22 H22A 109.5 . .
C21 C22 H22A 109.5 . .
C2 C22 H22B 109.5 . .
C21 C22 H22B 109.5 . .
H22A C22 H22B 108.1 . .
C7 C23 C24 99.9(6) . .
C7 C23 C24A 111.5(4) . .
C24 C23 C24A 110.6(6) . .
C25A C24A C23 109.5(7) . .
C25A C24A H24A 109.8 . .
C23 C24A H24A 109.8 . .
C25A C24A H24B 109.8 . .
C23 C24A H24B 109.8 . .
H24A C24A H24B 108.2 . .
C25 C24 C23 108.0(7) . .
C25 C24 H24C 110.1 . .
C23 C24 H24C 110.1 . .
C25 C24 H24D 110.1 . .
C23 C24 H24D 110.1 . .
H24C C24 H24D 108.4 . .
C24A C25A C26 112.8(7) . .
C24A C25A H25A 109.0 . .
C26 C25A H25A 109.0 . .
C24A C25A H25B 109.0 . .
C26 C25A H25B 109.0 . .
H25A C25A H25B 107.8 . .
C24 C25 C26 114.9(8) . .
C24 C25 H25C 108.5 . .
C26 C25 H25C 108.5 . .
C24 C25 H25D 108.5 . .
C26 C25 H25D 108.5 . .
H25C C25 H25D 107.5 . .
C8 C26 C25 101.0(5) . .
C8 C26 C25A 112.4(5) . .
C25 C26 C25A 105.2(6) . .
C13 C27 C28 111.9(4) . .
C13 C27 H27A 109.2 . .
C28 C27 H27A 109.2 . .
C13 C27 H27B 109.2 . .
C28 C27 H27B 109.2 . .
H27A C27 H27B 107.9 . .
C29 C28 C27 113.9(4) . .
C29 C28 H28A 108.8 . .
C27 C28 H28A 108.8 . .
C29 C28 H28B 108.8 . .
C27 C28 H28B 108.8 . .
H28A C28 H28B 107.7 . .
C28 C29 C30 110.6(4) . .
C28 C29 H29A 109.5 . .
C30 C29 H29A 109.5 . .
C28 C29 H29B 109.5 . .
C30 C29 H29B 109.5 . .
H29A C29 H29B 108.1 . .
C29 C30 C14 109.2(4) . .
C29 C30 H30A 109.8 . .
C14 C30 H30A 109.8 . .
C29 C30 H30B 109.8 . .
C14 C30 H30B 109.8 . .
H30A C30 H30B 108.3 . .
C19 C31 C32 112.2(4) . .
C19 C31 H31A 109.2 . .
C32 C31 H31A 109.2 . .
C19 C31 H31B 109.2 . .
C32 C31 H31B 109.2 . .
H31A C31 H31B 107.9 . .
C32 C32 C31 113.6(3) 4_565 .
C32 C32 H32A 108.8 4_565 .
C31 C32 H32A 108.8 . .
C32 C32 H32B 108.8 4_565 .
C31 C32 H32B 108.8 . .
H32A C32 H32B 107.7 . .
C1 N1 C4 121.8(4) . .
C1 N1 C2 111.3(4) . .
C4 N1 C2 126.5(4) . .
C3 N2 C2 113.1(4) . .
C3 N2 C5 120.5(3) . .
C2 N2 C5 125.6(3) . .
C6 N3 C4 122.8(5) . .
C6 N3 C7 112.4(4) . .
C4 N3 C7 124.2(4) . .
C6 N4 C10 122.4(5) . .
C6 N4 C8 113.7(4) . .
C10 N4 C8 121.4(4) . .
C9 N5 C5 121.8(4) . .
C9 N5 C7 113.2(4) . .
C5 N5 C7 124.0(3) . .
C9 N6 C8 114.4(4) . .
C9 N6 C11 123.5(4) . .
C8 N6 C11 121.6(4) . .
C12 N7 C10 120.2(4) . .
C12 N7 C13 110.3(3) . .
C10 N7 C13 124.7(4) . .
C12 N8 C14 110.9(4) . .
C12 N8 C16 121.9(4) . .
C14 N8 C16 127.2(3) . .
C15 N9 C13 113.1(4) . .
C15 N9 C11 122.8(4) . .
C13 N9 C11 124.1(4) . .
C15 N10 C17 120.5(4) . .
C15 N10 C14 112.4(3) . .
C17 N10 C14 125.0(4) . .
C18 N11 C16 120.8(3) . .
C18 N11 C19 113.3(4) . .
C16 N11 C19 125.7(3) . .
C20 N12 C19 112.8(4) . .
C20 N12 C17 121.2(4) . .
C19 N12 C17 124.8(4) . .
C1 O1 Pr1 126.6(4) . .
C6 O2 Pr1 145.8(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1W Pr1 2.510(4) .
O2W Pr1 2.535(4) .
Cl1 Pr1 2.515(4) .
N13 O9 1.218(8) .
N13 O10 1.234(6) .
N13 O10 1.234(6) 4_565
O9 Pr1 2.539(6) .
Pr1 O1 2.423(5) .
Pr1 O2 2.441(4) .
Pr1 O2 2.441(4) 4_565
Pr1 Cl1 2.515(4) 4_565
Pr1 O2W 2.535(4) 4_565
C1 O1 1.263(8) .
C1 N1 1.340(6) .
C1 N1 1.340(6) 4_565
C2 N2 1.445(5) .
C2 N1 1.492(6) .
C2 C22 1.529(6) .
C2 C2 1.574(10) 4_565
C3 O5 1.226(7) .
C3 N2 1.365(5) 4_565
C3 N2 1.365(5) .
C4 N1 1.422(7) .
C4 N3 1.441(6) .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C5 N5 1.446(6) .
C5 N2 1.455(6) .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C6 O2 1.279(7) .
C6 N3 1.332(7) .
C6 N4 1.369(7) .
C7 N3 1.465(7) .
C7 N5 1.482(6) .
C7 C23 1.543(8) .
C7 C8 1.608(7) .
C8 N6 1.432(6) .
C8 C26 1.509(8) .
C8 N4 1.529(7) .
C9 O6 1.228(5) .
C9 N5 1.358(5) .
C9 N6 1.369(6) .
C10 N7 1.427(5) .
C10 N4 1.464(6) .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C11 N6 1.445(6) .
C11 N9 1.481(6) .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C12 O3 1.237(6) .
C12 N8 1.363(5) .
C12 N7 1.372(7) .
C13 N9 1.452(6) .
C13 C27 1.470(7) .
C13 N7 1.486(6) .
C13 C14 1.542(6) .
C14 N8 1.443(6) .
C14 N10 1.475(6) .
C14 C30 1.537(6) .
C15 O7 1.242(6) .
C15 N10 1.344(6) .
C15 N9 1.378(5) .
C16 N8 1.444(6) .
C16 N11 1.452(6) .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C17 N10 1.463(5) .
C17 N12 1.467(6) .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C18 O4 1.202(7) .
C18 N11 1.369(5) .
C18 N11 1.369(5) 4_565
C19 N12 1.456(6) .
C19 N11 1.483(5) .
C19 C31 1.500(6) .
C19 C19 1.556(10) 4_565
C20 O8 1.258(7) .
C20 N12 1.335(5) .
C20 N12 1.335(5) 4_565
C21 C21 1.546(14) 4_565
C21 C22 1.549(7) .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C23 C24 1.649(13) .
C23 C24A 1.780(11) .
C24A C25A 1.428(13) .
C24A H24A 0.9800 .
C24A H24B 0.9800 .
C24 C25 1.518(14) .
C24 H24C 0.9800 .
C24 H24D 0.9800 .
C25A C26 1.735(12) .
C25A H25A 0.9800 .
C25A H25B 0.9800 .
C25 C26 1.659(11) .
C25 H25C 0.9800 .
C25 H25D 0.9800 .
C27 C28 1.522(7) .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C28 C29 1.504(7) .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C29 C30 1.519(8) .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C31 C32 1.524(7) .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C32 C32 1.481(11) 4_565
C32 H32A 0.9800 .
C32 H32B 0.9800 .
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 0.027 0.000 0.500 528 234 ' '
2 -0.040 0.500 0.500 528 235 ' '
3 0.437 0.250 0.869 12 9 ' '
4 0.562 0.750 0.131 12 9 ' '
