#------------------------------------------------------------------------------
#$Date: 2017-05-20 03:56:13 +0300 (Sat, 20 May 2017) $
#$Revision: 196801 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/01/7120152.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_7120152
loop_
_publ_author_name
'Suzuki, Wataru'
'Kotani, Hiroaki'
'Ishizuka, Tomoya'
'Shiota, Yoshihito'
'Yoshizawa, Kazunari'
'Kojima, Takahiko'
_publ_section_title
;
 Formation of supramolecular hetero-triads by controlling hydrogen bonding
 of conjugate bases with a diprotonated porphyrin based on electrostatic
 interaction
;
_journal_name_full               'Chem. Commun.'
_journal_paper_doi               10.1039/C7CC03635C
_journal_year                    2017
_chemical_formula_sum            'C112 H94 Cl F6 N5 O2 P'
_chemical_formula_weight         1722.34
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-04-14 deposited with the CCDC.
2017-05-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 89.973(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.246(3)
_cell_length_b                   30.559(5)
_cell_length_c                   20.510(3)
_cell_measurement_reflns_used    771
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      46.07
_cell_measurement_theta_min      4.62
_cell_volume                     10182(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_av_unetI/netI     0.0832
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            45645
_diffrn_reflns_point_group_measured_fraction_full 0.937
_diffrn_reflns_point_group_measured_fraction_max 0.937
_diffrn_reflns_theta_full        24.200
_diffrn_reflns_theta_max         24.200
_diffrn_reflns_theta_min         1.196
_exptl_absorpt_coefficient_mu    0.114
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.124
_exptl_crystal_description       plate
_exptl_crystal_F_000             3612
_exptl_crystal_recrystallization_method 'Vapour deposition'
_refine_diff_density_max         0.434
_refine_diff_density_min         -0.436
_refine_diff_density_rms         0.065
_refine_ls_abs_structure_details
;
 Flack x determined using 7481 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.59(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2269
_refine_ls_number_reflns         30680
_refine_ls_number_restraints     127
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.1092
_refine_ls_R_factor_gt           0.0785
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1328P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2026
_refine_ls_wR_factor_ref         0.2182
_reflns_Friedel_coverage         0.852
_reflns_Friedel_fraction_full    0.881
_reflns_Friedel_fraction_max     0.881
_reflns_number_gt                21344
_reflns_number_total             30680
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7cc03635c2.cif
_cod_data_source_block           Suzu27
_cod_database_code               7120152
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_platon_squeeze_void_probe_radius 1.20
loop_
_space_group_symop_operation_xyz
'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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
P1 P 0.5942(2) 0.13767(11) -0.41115(17) 0.0841(10) Uani 1 1 d . .
P2 P 0.9058(2) -0.03367(12) 0.08913(17) 0.0859(10) Uani 1 1 d . .
Cl1 Cl 0.67593(12) 0.09090(6) -0.00893(10) 0.0382(5) Uani 1 1 d . .
Cl2 Cl 0.82413(12) 0.01269(6) 0.49096(10) 0.0400(5) Uani 1 1 d . .
F1 F 0.5341(11) 0.1759(6) -0.4123(6) 0.250(9) Uani 1 1 d . .
F2 F 0.6040(6) 0.1434(3) -0.3360(4) 0.144(3) Uani 1 1 d . .
F3 F 0.5262(12) 0.1056(6) -0.3991(6) 0.296(12) Uani 1 1 d . .
F4 F 0.5789(6) 0.1317(4) -0.4873(4) 0.147(4) Uani 1 1 d . .
F5 F 0.6578(10) 0.1724(6) -0.4269(6) 0.255(9) Uani 1 1 d . .
F6 F 0.6638(12) 0.1039(7) -0.4187(8) 0.274(10) Uani 1 1 d . .
F7 F 0.8315(11) -0.0046(7) 0.0824(8) 0.291(11) Uani 1 1 d . .
F8 F 0.8947(6) -0.0395(3) 0.1634(4) 0.143(3) Uani 1 1 d . .
F9 F 0.8463(11) -0.0701(5) 0.0708(7) 0.239(8) Uani 1 1 d . .
F10 F 0.9233(6) -0.0285(4) 0.0118(4) 0.153(4) Uani 1 1 d . .
F11 F 0.9701(13) -0.0002(5) 0.1029(6) 0.311(12) Uani 1 1 d . .
F12 F 0.9657(10) -0.0720(5) 0.0884(6) 0.231(8) Uani 1 1 d . .
O1 O 0.5337(4) 0.2345(2) -0.0197(3) 0.0639(18) Uani 1 1 d . .
O2 O 0.4202(4) 0.19617(19) 0.0032(3) 0.0594(17) Uani 1 1 d . .
O3 O 0.9207(4) 0.40753(19) 0.4960(3) 0.0583(17) Uani 1 1 d . .
O4 O 1.0330(4) 0.3698(2) 0.5197(4) 0.0681(19) Uani 1 1 d . .
N1 N 0.4748(4) 0.10940(19) -0.0100(3) 0.0324(15) Uani 1 1 d . .
H151 H 0.4774 0.1382 -0.0102 0.039 Uiso 1 1 calc R U
N2 N 0.5808(3) 0.15022(18) -0.1154(3) 0.0288(14) Uani 1 1 d . .
H152 H 0.6041 0.1356 -0.0834 0.035 Uiso 1 1 calc R U
N3 N 0.6804(3) 0.19799(18) -0.0127(3) 0.0271(14) Uani 1 1 d . .
H153 H 0.6263 0.1985 -0.0128 0.033 Uiso 1 1 calc R U
N4 N 0.5842(3) 0.15188(16) 0.0928(3) 0.0258(13) Uani 1 1 d . .
H154 H 0.6047 0.1383 0.0586 0.031 Uiso 1 1 calc R U
N5 N 0.2227(4) 0.4756(2) 0.0759(3) 0.0411(16) Uani 1 1 d . .
N6 N 1.0264(3) -0.00529(19) 0.4903(3) 0.0303(15) Uani 1 1 d . .
H155 H 1.0243 -0.0341 0.4902 0.036 Uiso 1 1 calc R U
N7 N 0.9202(4) -0.04641(18) 0.3854(3) 0.0314(14) Uani 1 1 d . .
H156 H 0.8974 -0.0321 0.4180 0.038 Uiso 1 1 calc R U
N8 N 0.8193(4) -0.09442(19) 0.4871(3) 0.0283(14) Uani 1 1 d . .
H157 H 0.8734 -0.0955 0.4869 0.034 Uiso 1 1 calc R U
N9 N 0.9174(4) -0.04805(17) 0.5928(3) 0.0267(13) Uani 1 1 d . .
H158 H 0.8978 -0.0348 0.5581 0.032 Uiso 1 1 calc R U
N10 N 0.7222(4) 0.1281(2) 0.4240(3) 0.0405(16) Uani 1 1 d . .
C1 C 0.4741(4) 0.0840(2) 0.0446(4) 0.0298(17) Uani 1 1 d . .
C2 C 0.4755(4) 0.0390(2) 0.0240(4) 0.0311(18) Uani 1 1 d . .
C3 C 0.4749(4) 0.0385(2) -0.0427(4) 0.0271(17) Uani 1 1 d . .
C4 C 0.4709(4) 0.0835(2) -0.0651(4) 0.0278(17) Uani 1 1 d . .
C5 C 0.4653(4) 0.1007(2) -0.1281(4) 0.0323(18) Uani 1 1 d . .
C6 C 0.5065(4) 0.1397(2) -0.1424(3) 0.0277(16) Uani 1 1 d . .
C7 C 0.4878(4) 0.1737(2) -0.1888(3) 0.0266(16) Uani 1 1 d . .
C8 C 0.5549(4) 0.2024(2) -0.1894(3) 0.0286(17) Uani 1 1 d . .
C9 C 0.6139(4) 0.1856(2) -0.1437(3) 0.0257(16) Uani 1 1 d . .
C10 C 0.6955(4) 0.2013(2) -0.1305(4) 0.0324(18) Uani 1 1 d . .
C11 C 0.7287(4) 0.1968(2) -0.0676(3) 0.0234(16) Uani 1 1 d . .
C12 C 0.8129(4) 0.1926(2) -0.0468(3) 0.0293(17) Uani 1 1 d . .
C13 C 0.8120(4) 0.1938(2) 0.0218(4) 0.0289(17) Uani 1 1 d . .
C14 C 0.7275(5) 0.1982(2) 0.0413(4) 0.0299(17) Uani 1 1 d . .
C15 C 0.6961(4) 0.2041(2) 0.1064(3) 0.0286(17) Uani 1 1 d . .
C16 C 0.6187(4) 0.1876(2) 0.1226(3) 0.0284(17) Uani 1 1 d . .
C17 C 0.5643(4) 0.2008(2) 0.1748(3) 0.0275(16) Uani 1 1 d . .
C18 C 0.4983(5) 0.1721(2) 0.1758(3) 0.0303(18) Uani 1 1 d . .
C19 C 0.5120(4) 0.1403(2) 0.1247(4) 0.0329(18) Uani 1 1 d . .
C20 C 0.4690(4) 0.1010(2) 0.1094(4) 0.0323(18) Uani 1 1 d . .
C21 C 0.4980(4) 0.0026(2) 0.0698(4) 0.0282(17) Uani 1 1 d . .
C22 C 0.5744(5) 0.0027(2) 0.0978(4) 0.0390(19) Uani 1 1 d . .
H1 H 0.6112 0.0258 0.0873 0.047 Uiso 1 1 calc R U
C23 C 0.6012(6) -0.0299(3) 0.1415(4) 0.049(2) Uani 1 1 d . .
H2 H 0.6542 -0.0290 0.1610 0.059 Uiso 1 1 calc R U
C24 C 0.5466(6) -0.0632(3) 0.1544(4) 0.051(2) Uani 1 1 d . .
H3 H 0.5623 -0.0862 0.1829 0.062 Uiso 1 1 calc R U
C25 C 0.4708(6) -0.0636(3) 0.1268(5) 0.056(3) Uani 1 1 d . .
H4 H 0.4338 -0.0865 0.1378 0.067 Uiso 1 1 calc R U
C26 C 0.4456(5) -0.0319(2) 0.0834(4) 0.044(2) Uani 1 1 d . .
H5 H 0.3931 -0.0337 0.0632 0.053 Uiso 1 1 calc R U
C27 C 0.4878(5) 0.0004(2) -0.0857(4) 0.0316(18) Uani 1 1 d . .
C28 C 0.4428(6) -0.0376(3) -0.0802(5) 0.057(3) Uani 1 1 d . .
H6 H 0.3989 -0.0385 -0.0496 0.068 Uiso 1 1 calc R U
C29 C 0.4584(7) -0.0737(3) -0.1165(5) 0.069(3) Uani 1 1 d . .
H7 H 0.4292 -0.1001 -0.1086 0.082 Uiso 1 1 calc R U
C30 C 0.5195(7) -0.0715(3) -0.1671(5) 0.060(3) Uani 1 1 d . .
H8 H 0.5310 -0.0961 -0.1940 0.072 Uiso 1 1 calc R U
C31 C 0.5598(5) -0.0336(3) -0.1749(4) 0.049(2) Uani 1 1 d . .
H9 H 0.5985 -0.0311 -0.2095 0.058 Uiso 1 1 calc R U
C32 C 0.5471(5) 0.0018(3) -0.1346(4) 0.042(2) Uani 1 1 d . .
H10 H 0.5792 0.0275 -0.1403 0.050 Uiso 1 1 calc R U
C33 C 0.4219(5) 0.0767(2) -0.1802(4) 0.0355(19) Uani 1 1 d . .
C34 C 0.3562(5) 0.0497(3) -0.1640(5) 0.047(2) Uani 1 1 d . .
H11 H 0.3364 0.0495 -0.1204 0.056 Uiso 1 1 calc R U
C35 C 0.3188(5) 0.0231(3) -0.2102(6) 0.056(3) Uani 1 1 d . .
H12 H 0.2735 0.0051 -0.1986 0.067 Uiso 1 1 calc R U
C36 C 0.3492(6) 0.0232(3) -0.2745(6) 0.055(3) Uani 1 1 d . .
H13 H 0.3250 0.0046 -0.3063 0.066 Uiso 1 1 calc R U
C37 C 0.4130(6) 0.0498(3) -0.2915(5) 0.049(2) Uani 1 1 d . .
H14 H 0.4326 0.0506 -0.3351 0.059 Uiso 1 1 calc R U
C38 C 0.4497(5) 0.0766(2) -0.2425(4) 0.041(2) Uani 1 1 d . .
H15 H 0.4949 0.0948 -0.2538 0.049 Uiso 1 1 calc R U
C39 C 0.4057(5) 0.1807(3) -0.2191(4) 0.0373(19) Uani 1 1 d . .
C40 C 0.3412(5) 0.1934(4) -0.1806(5) 0.061(3) Uani 1 1 d . .
H16 H 0.3496 0.1984 -0.1354 0.074 Uiso 1 1 calc R U
C41 C 0.2672(7) 0.1989(5) -0.2061(7) 0.099(4) Uani 1 1 d . .
H17 H 0.2230 0.2046 -0.1770 0.119 Uiso 1 1 calc R U
C42 C 0.2497(6) 0.1971(3) -0.2711(6) 0.064(3) Uani 1 1 d . .
H18 H 0.1963 0.2028 -0.2878 0.077 Uiso 1 1 calc R U
C43 C 0.3167(7) 0.1860(3) -0.3115(5) 0.066(3) Uani 1 1 d . .
H19 H 0.3089 0.1838 -0.3573 0.080 Uiso 1 1 calc R U
C44 C 0.3927(6) 0.1785(3) -0.2855(5) 0.052(2) Uani 1 1 d . .
H20 H 0.4374 0.1716 -0.3136 0.063 Uiso 1 1 calc R U
C45 C 0.5549(4) 0.2475(2) -0.2161(4) 0.0303(17) Uani 1 1 d . .
C46 C 0.5410(6) 0.2575(3) -0.2807(5) 0.053(2) Uani 1 1 d . .
H21 H 0.5333 0.2350 -0.3122 0.064 Uiso 1 1 calc R U
C47 C 0.5386(7) 0.3025(4) -0.2989(6) 0.069(3) Uani 1 1 d . .
H22 H 0.5279 0.3098 -0.3432 0.083 Uiso 1 1 calc R U
C48 C 0.5507(7) 0.3346(3) -0.2567(7) 0.076(3) Uani 1 1 d . .
H23 H 0.5490 0.3642 -0.2706 0.091 Uiso 1 1 calc R U
C49 C 0.5657(8) 0.3246(3) -0.1924(6) 0.079(3) Uani 1 1 d . .
H24 H 0.5755 0.3472 -0.1616 0.095 Uiso 1 1 calc R U
C50 C 0.5664(7) 0.2815(3) -0.1733(5) 0.062(3) Uani 1 1 d . .
H25 H 0.5751 0.2749 -0.1286 0.075 Uiso 1 1 calc R U
C51 C 0.7392(4) 0.2236(2) -0.1842(4) 0.0340(19) Uani 1 1 d . .
C52 C 0.7325(5) 0.2083(3) -0.2494(4) 0.040(2) Uani 1 1 d . .
H26 H 0.7017 0.1826 -0.2586 0.048 Uiso 1 1 calc R U
C53 C 0.7712(6) 0.2310(3) -0.3001(5) 0.055(3) Uani 1 1 d . .
H27 H 0.7658 0.2214 -0.3439 0.066 Uiso 1 1 calc R U
C54 C 0.8170(6) 0.2673(4) -0.2851(5) 0.063(3) Uani 1 1 d . .
H28 H 0.8438 0.2823 -0.3197 0.076 Uiso 1 1 calc R U
C55 C 0.8261(5) 0.2830(3) -0.2234(6) 0.055(3) Uani 1 1 d . .
H29 H 0.8567 0.3090 -0.2156 0.066 Uiso 1 1 calc R U
C56 C 0.7892(5) 0.2599(3) -0.1710(4) 0.044(2) Uani 1 1 d . .
H30 H 0.7982 0.2690 -0.1273 0.052 Uiso 1 1 calc R U
C57 C 0.8831(4) 0.1814(2) -0.0887(4) 0.0323(18) Uani 1 1 d . .
C58 C 0.8742(5) 0.1481(2) -0.1353(4) 0.0362(18) Uani 1 1 d . .
H31 H 0.8224 0.1340 -0.1403 0.043 Uiso 1 1 calc R U
C59 C 0.9387(5) 0.1356(2) -0.1736(4) 0.042(2) Uani 1 1 d . .
H32 H 0.9319 0.1132 -0.2052 0.050 Uiso 1 1 calc R U
C60 C 1.0123(5) 0.1554(3) -0.1663(4) 0.043(2) Uani 1 1 d . .
H33 H 1.0580 0.1458 -0.1915 0.052 Uiso 1 1 calc R U
C61 C 1.0217(5) 0.1889(3) -0.1232(4) 0.046(2) Uani 1 1 d . .
H34 H 1.0731 0.2037 -0.1206 0.055 Uiso 1 1 calc R U
C62 C 0.9584(5) 0.2016(3) -0.0837(4) 0.0373(19) Uani 1 1 d . .
H35 H 0.9664 0.2244 -0.0528 0.045 Uiso 1 1 calc R U
C63 C 0.8784(5) 0.1817(3) 0.0663(3) 0.0346(18) Uani 1 1 d . .
C64 C 0.9466(6) 0.2085(3) 0.0777(5) 0.056(2) Uani 1 1 d . .
H36 H 0.9512 0.2358 0.0556 0.067 Uiso 1 1 calc R U
C65 C 1.0102(8) 0.1952(4) 0.1228(6) 0.080(3) Uani 1 1 d . .
H37 H 1.0561 0.2137 0.1309 0.096 Uiso 1 1 calc R U
C66 C 1.0034(8) 0.1559(4) 0.1533(5) 0.073(3) Uani 1 1 d . .
H38 H 1.0442 0.1472 0.1838 0.088 Uiso 1 1 calc R U
C67 C 0.9376(7) 0.1284(4) 0.1403(5) 0.067(3) Uani 1 1 d . .
H39 H 0.9345 0.1007 0.1611 0.080 Uiso 1 1 calc R U
C68 C 0.8760(5) 0.1411(3) 0.0970(5) 0.053(2) Uani 1 1 d . .
H40 H 0.8317 0.1217 0.0882 0.064 Uiso 1 1 calc R U
C69 C 0.7473(5) 0.2271(2) 0.1536(4) 0.0353(19) Uani 1 1 d . .
C70 C 0.7863(6) 0.2657(3) 0.1372(5) 0.053(2) Uani 1 1 d . .
H41 H 0.7796 0.2771 0.0944 0.063 Uiso 1 1 calc R U
C71 C 0.8339(6) 0.2881(3) 0.1805(5) 0.057(3) Uani 1 1 d . .
H42 H 0.8600 0.3146 0.1679 0.068 Uiso 1 1 calc R U
C72 C 0.8436(6) 0.2723(3) 0.2408(5) 0.055(2) Uani 1 1 d . .
H43 H 0.8755 0.2883 0.2713 0.066 Uiso 1 1 calc R U
C73 C 0.8085(6) 0.2338(3) 0.2592(5) 0.056(2) Uani 1 1 d . .
H44 H 0.8184 0.2224 0.3016 0.067 Uiso 1 1 calc R U
C74 C 0.7587(5) 0.2112(3) 0.2163(4) 0.042(2) Uani 1 1 d . .
H45 H 0.7323 0.1850 0.2297 0.050 Uiso 1 1 calc R U
C75 C 0.5699(4) 0.2433(2) 0.2095(4) 0.0315(17) Uani 1 1 d . U
C76 C 0.5769(6) 0.2810(3) 0.1731(5) 0.053(2) Uani 1 1 d . U
H46 H 0.5754 0.2796 0.1268 0.064 Uiso 1 1 calc R U
C77 C 0.5861(9) 0.3199(4) 0.2033(9) 0.111(5) Uani 1 1 d . U
H47 H 0.5927 0.3458 0.1780 0.133 Uiso 1 1 calc R U
C78 C 0.5859(9) 0.3226(5) 0.2693(9) 0.121(6) Uani 1 1 d . U
H48 H 0.5897 0.3504 0.2898 0.145 Uiso 1 1 calc R U
C79 C 0.5806(7) 0.2870(5) 0.3052(6) 0.083(4) Uani 1 1 d . U
H49 H 0.5825 0.2893 0.3514 0.100 Uiso 1 1 calc R U
C80 C 0.5722(6) 0.2461(3) 0.2761(4) 0.058(3) Uani 1 1 d . U
H50 H 0.5682 0.2205 0.3021 0.070 Uiso 1 1 calc R U
C81 C 0.4154(6) 0.1781(2) 0.2088(4) 0.043(2) Uani 1 1 d . .
C82 C 0.4086(7) 0.1781(3) 0.2757(6) 0.077(4) Uani 1 1 d . .
H51 H 0.4560 0.1741 0.3021 0.092 Uiso 1 1 calc R U
C83 C 0.3327(12) 0.1840(4) 0.3040(8) 0.103(5) Uani 1 1 d . .
H52 H 0.3276 0.1832 0.3501 0.123 Uiso 1 1 calc R U
C84 C 0.2646(10) 0.1910(4) 0.2667(11) 0.112(7) Uani 1 1 d . .
H53 H 0.2125 0.1964 0.2861 0.134 Uiso 1 1 calc R U
C85 C 0.2730(7) 0.1900(4) 0.2043(10) 0.102(5) Uani 1 1 d . .
H54 H 0.2254 0.1946 0.1783 0.123 Uiso 1 1 calc R U
C86 C 0.3489(7) 0.1824(3) 0.1719(6) 0.069(3) Uani 1 1 d . .
H55 H 0.3519 0.1805 0.1257 0.083 Uiso 1 1 calc R U
C87 C 0.4226(4) 0.0761(2) 0.1580(4) 0.037(2) Uani 1 1 d . U
C88 C 0.4513(5) 0.0732(3) 0.2233(4) 0.045(2) Uani 1 1 d . U
H56 H 0.4988 0.0889 0.2366 0.054 Uiso 1 1 calc R U
C89 C 0.4091(6) 0.0471(3) 0.2673(5) 0.055(3) Uani 1 1 d . U
H57 H 0.4269 0.0449 0.3113 0.066 Uiso 1 1 calc R U
C90 C 0.3419(6) 0.0247(3) 0.2462(6) 0.064(3) Uani 1 1 d . U
H58 H 0.3141 0.0065 0.2767 0.077 Uiso 1 1 calc R U
C91 C 0.3125(5) 0.0267(3) 0.1855(6) 0.058(3) Uani 1 1 d . U
H59 H 0.2660 0.0097 0.1731 0.070 Uiso 1 1 calc R U
C92 C 0.3508(5) 0.0536(3) 0.1411(5) 0.050(2) Uani 1 1 d . U
H60 H 0.3282 0.0570 0.0987 0.060 Uiso 1 1 calc R U
C93 C 0.4602(6) 0.2312(3) -0.0043(4) 0.043(2) Uani 1 1 d . .
C94 C 0.4167(5) 0.2746(3) 0.0068(4) 0.041(2) Uani 1 1 d . .
C95 C 0.3638(6) 0.2796(3) 0.0600(5) 0.062(3) Uani 1 1 d . .
H66 H 0.3533 0.2551 0.0874 0.075 Uiso 1 1 calc R U
C96 C 0.3265(6) 0.3187(3) 0.0738(5) 0.057(2) Uani 1 1 d . .
H67 H 0.2912 0.3211 0.1106 0.068 Uiso 1 1 calc R U
C97 C 0.3403(5) 0.3553(3) 0.0338(4) 0.046(2) Uani 1 1 d . .
C98 C 0.3983(5) 0.3503(3) -0.0142(5) 0.053(2) Uani 1 1 d . .
H68 H 0.4131 0.3749 -0.0399 0.064 Uiso 1 1 calc R U
C99 C 0.4355(5) 0.3111(3) -0.0265(6) 0.065(3) Uani 1 1 d . .
H69 H 0.4762 0.3096 -0.0597 0.079 Uiso 1 1 calc R U
C100 C 0.2976(5) 0.3965(3) 0.0465(4) 0.043(2) Uani 1 1 d . .
C101 C 0.2257(5) 0.3990(3) 0.0773(4) 0.047(2) Uani 1 1 d . .
H70 H 0.2004 0.3727 0.0915 0.056 Uiso 1 1 calc R U
C102 C 0.1870(6) 0.4373(3) 0.0894(5) 0.059(3) Uani 1 1 d . .
H71 H 0.1334 0.4369 0.1080 0.070 Uiso 1 1 calc R U
C103 C 0.2948(5) 0.4759(2) 0.0437(4) 0.042(2) Uani 1 1 d . .
H72 H 0.3192 0.5030 0.0319 0.051 Uiso 1 1 calc R U
C104 C 0.3333(5) 0.4375(3) 0.0277(5) 0.052(2) Uani 1 1 d . .
H73 H 0.3837 0.4380 0.0043 0.062 Uiso 1 1 calc R U
C105 C 0.8173(6) 0.0178(3) -0.0954(4) 0.057(3) Uani 1 1 d . .
H74 H 0.8779 0.0149 -0.0926 0.068 Uiso 1 1 calc R U
H75 H 0.7999 0.0414 -0.0654 0.068 Uiso 1 1 calc R U
C106 C 0.7922(5) 0.0295(2) -0.1660(4) 0.038(2) Uani 1 1 d . .
C107 C 0.7331(6) 0.0592(3) -0.1798(5) 0.051(2) Uani 1 1 d . .
H61 H 0.7069 0.0737 -0.1445 0.061 Uiso 1 1 calc R U
C108 C 0.7092(6) 0.0696(3) -0.2409(5) 0.053(2) Uani 1 1 d . .
H62 H 0.6670 0.0905 -0.2480 0.063 Uiso 1 1 calc R U
C109 C 0.7489(7) 0.0484(3) -0.2950(5) 0.063(3) Uani 1 1 d . .
H63 H 0.7338 0.0551 -0.3386 0.075 Uiso 1 1 calc R U
C110 C 0.8088(8) 0.0182(4) -0.2821(6) 0.075(3) Uani 1 1 d . .
H64 H 0.8353 0.0037 -0.3173 0.090 Uiso 1 1 calc R U
C111 C 0.8319(7) 0.0084(3) -0.2185(5) 0.066(3) Uani 1 1 d . .
H65 H 0.8741 -0.0125 -0.2105 0.080 Uiso 1 1 calc R U
C112 C 1.0270(4) 0.0202(2) 0.5448(3) 0.0268(16) Uani 1 1 d . .
C113 C 1.0244(4) 0.0652(2) 0.5244(4) 0.0347(19) Uani 1 1 d . .
C114 C 1.0255(4) 0.0653(2) 0.4580(3) 0.0289(17) Uani 1 1 d . .
C115 C 1.0297(4) 0.0204(2) 0.4358(4) 0.0276(17) Uani 1 1 d . .
C116 C 1.0345(4) 0.0032(2) 0.3725(4) 0.0334(18) Uani 1 1 d . .
C117 C 0.9931(4) -0.0359(2) 0.3576(3) 0.0285(17) Uani 1 1 d . .
C118 C 1.0131(4) -0.0695(2) 0.3113(4) 0.0300(17) Uani 1 1 d . .
C119 C 0.9457(4) -0.0988(2) 0.3106(3) 0.0280(16) Uani 1 1 d . .
C120 C 0.8870(4) -0.0823(2) 0.3560(3) 0.0247(16) Uani 1 1 d . .
C121 C 0.8052(5) -0.0973(2) 0.3699(4) 0.0323(18) Uani 1 1 d . .
C122 C 0.7712(4) -0.0930(2) 0.4321(3) 0.0237(16) Uani 1 1 d . .
C123 C 0.6877(5) -0.0890(2) 0.4525(4) 0.0331(18) Uani 1 1 d . .
C124 C 0.6869(4) -0.0901(2) 0.5211(4) 0.0319(18) Uani 1 1 d . .
C125 C 0.7728(5) -0.0940(2) 0.5414(4) 0.0312(18) Uani 1 1 d . .
C126 C 0.8047(4) -0.1001(2) 0.6058(3) 0.0252(16) Uani 1 1 d . .
C127 C 0.8814(5) -0.0838(2) 0.6225(3) 0.0342(19) Uani 1 1 d . .
C128 C 0.9365(5) -0.0971(2) 0.6755(3) 0.0311(17) Uani 1 1 d . .
C129 C 1.0019(5) -0.0679(2) 0.6763(4) 0.0328(18) Uani 1 1 d . .
C130 C 0.9872(4) -0.0362(2) 0.6246(4) 0.0291(17) Uani 1 1 d . .
C131 C 1.0309(5) 0.0028(2) 0.6099(4) 0.0325(18) Uani 1 1 d . .
C132 C 1.0008(4) 0.1012(2) 0.5697(3) 0.0277(16) Uani 1 1 d . U
C133 C 0.9257(5) 0.1003(2) 0.5982(4) 0.0404(19) Uani 1 1 d . U
H91 H 0.8898 0.0766 0.5889 0.049 Uiso 1 1 calc R U
C134 C 0.8987(6) 0.1337(3) 0.6420(4) 0.050(2) Uani 1 1 d . U
H92 H 0.8458 0.1331 0.6617 0.059 Uiso 1 1 calc R U
C135 C 0.9548(6) 0.1676(3) 0.6542(4) 0.048(2) Uani 1 1 d . U
H93 H 0.9389 0.1912 0.6816 0.058 Uiso 1 1 calc R U
C136 C 1.0282(6) 0.1674(3) 0.6287(5) 0.055(2) Uani 1 1 d . U
H94 H 1.0663 0.1891 0.6425 0.066 Uiso 1 1 calc R U
C137 C 1.0537(5) 0.1370(2) 0.5824(4) 0.045(2) Uani 1 1 d . U
H95 H 1.1047 0.1402 0.5603 0.054 Uiso 1 1 calc R U
C138 C 1.0124(5) 0.1037(2) 0.4144(4) 0.0345(19) Uani 1 1 d . .
C139 C 1.0565(5) 0.1420(3) 0.4206(4) 0.049(2) Uani 1 1 d . .
H96 H 1.0983 0.1437 0.4529 0.059 Uiso 1 1 calc R U
C140 C 1.0422(7) 0.1777(3) 0.3816(6) 0.074(3) Uani 1 1 d . .
H97 H 1.0739 0.2036 0.3868 0.088 Uiso 1 1 calc R U
C141 C 0.9804(6) 0.1757(3) 0.3340(5) 0.060(3) Uani 1 1 d . .
H98 H 0.9674 0.2006 0.3082 0.071 Uiso 1 1 calc R U
C142 C 0.9392(5) 0.1372(3) 0.3257(4) 0.053(2) Uani 1 1 d . .
H99 H 0.9002 0.1349 0.2914 0.063 Uiso 1 1 calc R U
C143 C 0.9525(5) 0.1014(3) 0.3657(4) 0.043(2) Uani 1 1 d . .
H100 H 0.9211 0.0754 0.3601 0.052 Uiso 1 1 calc R U
C144 C 1.0777(5) 0.0274(2) 0.3198(4) 0.037(2) Uani 1 1 d . .
C145 C 1.1433(5) 0.0542(2) 0.3367(5) 0.046(2) Uani 1 1 d . .
H101 H 1.1617 0.0546 0.3807 0.055 Uiso 1 1 calc R U
C146 C 1.1832(6) 0.0807(3) 0.2904(6) 0.062(3) Uani 1 1 d . .
H102 H 1.2298 0.0979 0.3016 0.074 Uiso 1 1 calc R U
C147 C 1.1510(6) 0.0808(3) 0.2263(5) 0.055(3) Uani 1 1 d . .
H103 H 1.1738 0.0998 0.1945 0.066 Uiso 1 1 calc R U
C148 C 1.0874(5) 0.0537(3) 0.2097(5) 0.051(2) Uani 1 1 d . .
H104 H 1.0684 0.0526 0.1659 0.061 Uiso 1 1 calc R U
C149 C 1.0503(5) 0.0275(2) 0.2579(4) 0.039(2) Uani 1 1 d . .
H105 H 1.0049 0.0095 0.2465 0.047 Uiso 1 1 calc R U
C150 C 1.0929(5) -0.0759(2) 0.2808(4) 0.038(2) Uani 1 1 d . .
C151 C 1.1594(6) -0.0897(4) 0.3202(5) 0.067(3) Uani 1 1 d . .
H106 H 1.1514 -0.0936 0.3657 0.080 Uiso 1 1 calc R U
C152 C 1.2331(7) -0.0972(6) 0.2942(7) 0.113(5) Uani 1 1 d . .
H107 H 1.2767 -0.1053 0.3226 0.136 Uiso 1 1 calc R U
C153 C 1.2498(7) -0.0939(4) 0.2292(6) 0.073(3) Uani 1 1 d . .
H108 H 1.3033 -0.0991 0.2122 0.088 Uiso 1 1 calc R U
C154 C 1.1833(7) -0.0823(3) 0.1889(6) 0.070(3) Uani 1 1 d . .
H109 H 1.1914 -0.0801 0.1432 0.084 Uiso 1 1 calc R U
C155 C 1.1066(6) -0.0742(3) 0.2147(5) 0.055(2) Uani 1 1 d . .
H110 H 1.0624 -0.0672 0.1863 0.066 Uiso 1 1 calc R U
C156 C 0.9446(4) -0.1433(2) 0.2833(4) 0.0311(18) Uani 1 1 d . .
C157 C 0.9594(5) -0.1531(3) 0.2192(5) 0.053(2) Uani 1 1 d . .
H111 H 0.9679 -0.1307 0.1878 0.064 Uiso 1 1 calc R U
C158 C 0.9616(7) -0.1982(4) 0.2017(6) 0.072(3) Uani 1 1 d . .
H112 H 0.9731 -0.2057 0.1576 0.086 Uiso 1 1 calc R U
C159 C 0.9482(7) -0.2301(3) 0.2439(6) 0.072(3) Uani 1 1 d . .
H113 H 0.9479 -0.2596 0.2294 0.087 Uiso 1 1 calc R U
C160 C 0.9351(8) -0.2210(3) 0.3070(6) 0.082(4) Uani 1 1 d . .
H114 H 0.9268 -0.2439 0.3377 0.098 Uiso 1 1 calc R U
C161 C 0.9337(7) -0.1768(3) 0.3270(5) 0.062(3) Uani 1 1 d . .
H115 H 0.9251 -0.1701 0.3717 0.074 Uiso 1 1 calc R U
C162 C 0.7603(4) -0.1198(2) 0.3153(4) 0.0335(18) Uani 1 1 d . .
C163 C 0.7661(5) -0.1043(3) 0.2510(4) 0.040(2) Uani 1 1 d . .
H116 H 0.7962 -0.0783 0.2424 0.048 Uiso 1 1 calc R U
C164 C 0.7287(6) -0.1263(3) 0.1998(5) 0.055(2) Uani 1 1 d . .
H117 H 0.7348 -0.1162 0.1563 0.066 Uiso 1 1 calc R U
C165 C 0.6822(6) -0.1632(4) 0.2133(5) 0.068(3) Uani 1 1 d . .
H118 H 0.6550 -0.1779 0.1786 0.081 Uiso 1 1 calc R U
C166 C 0.6744(5) -0.1795(3) 0.2773(5) 0.056(3) Uani 1 1 d . .
H119 H 0.6445 -0.2056 0.2859 0.067 Uiso 1 1 calc R U
C167 C 0.7121(5) -0.1561(3) 0.3282(5) 0.048(2) Uani 1 1 d . .
H120 H 0.7043 -0.1653 0.3720 0.057 Uiso 1 1 calc R U
C168 C 0.6169(4) -0.0778(2) 0.4113(4) 0.0307(17) Uani 1 1 d . .
C169 C 0.6267(5) -0.0443(2) 0.3651(4) 0.0382(19) Uani 1 1 d . .
H121 H 0.6783 -0.0300 0.3606 0.046 Uiso 1 1 calc R U
C170 C 0.5607(5) -0.0321(3) 0.3260(4) 0.045(2) Uani 1 1 d . .
H122 H 0.5675 -0.0092 0.2950 0.054 Uiso 1 1 calc R U
C171 C 0.4891(5) -0.0517(3) 0.3314(4) 0.045(2) Uani 1 1 d . .
H123 H 0.4448 -0.0432 0.3040 0.053 Uiso 1 1 calc R U
C172 C 0.4776(5) -0.0849(3) 0.3772(4) 0.045(2) Uani 1 1 d . .
H124 H 0.4254 -0.0985 0.3819 0.054 Uiso 1 1 calc R U
C173 C 0.5419(5) -0.0976(3) 0.4149(4) 0.0384(19) Uani 1 1 d . .
H125 H 0.5344 -0.1210 0.4448 0.046 Uiso 1 1 calc R U
C174 C 0.6210(5) -0.0780(2) 0.5662(3) 0.0320(18) Uani 1 1 d . .
C175 C 0.5538(6) -0.1045(3) 0.5780(4) 0.053(2) Uani 1 1 d . .
H126 H 0.5512 -0.1324 0.5576 0.064 Uiso 1 1 calc R U
C176 C 0.4885(8) -0.0916(4) 0.6196(6) 0.082(4) Uani 1 1 d . .
H127 H 0.4401 -0.1087 0.6243 0.098 Uiso 1 1 calc R U
C177 C 0.4995(8) -0.0519(4) 0.6538(5) 0.072(3) Uani 1 1 d . .
H128 H 0.4619 -0.0442 0.6873 0.087 Uiso 1 1 calc R U
C178 C 0.5633(7) -0.0244(4) 0.6394(5) 0.066(3) Uani 1 1 d . .
H129 H 0.5656 0.0037 0.6591 0.079 Uiso 1 1 calc R U
C179 C 0.6250(5) -0.0370(3) 0.5963(4) 0.049(2) Uani 1 1 d . .
H130 H 0.6696 -0.0178 0.5873 0.059 Uiso 1 1 calc R U
C180 C 0.7524(5) -0.1230(3) 0.6536(4) 0.0381(19) Uani 1 1 d . .
C181 C 0.7149(6) -0.1623(3) 0.6361(5) 0.051(2) Uani 1 1 d . .
H131 H 0.7223 -0.1738 0.5935 0.061 Uiso 1 1 calc R U
C182 C 0.6661(6) -0.1848(3) 0.6814(5) 0.060(3) Uani 1 1 d . .
H132 H 0.6409 -0.2116 0.6693 0.073 Uiso 1 1 calc R U
C183 C 0.6548(6) -0.1689(3) 0.7409(5) 0.054(2) Uani 1 1 d . .
H133 H 0.6216 -0.1845 0.7712 0.064 Uiso 1 1 calc R U
C184 C 0.6910(6) -0.1297(3) 0.7594(5) 0.058(2) Uani 1 1 d . .
H134 H 0.6821 -0.1182 0.8019 0.070 Uiso 1 1 calc R U
C185 C 0.7403(5) -0.1074(3) 0.7154(4) 0.0374(19) Uani 1 1 d . .
H135 H 0.7661 -0.0808 0.7284 0.045 Uiso 1 1 calc R U
C186 C 0.9296(5) -0.1395(3) 0.7097(4) 0.0341(18) Uani 1 1 d . .
C187 C 0.9236(5) -0.1766(3) 0.6724(5) 0.050(2) Uani 1 1 d . .
H136 H 0.9265 -0.1750 0.6262 0.060 Uiso 1 1 calc R U
C188 C 0.9134(10) -0.2163(4) 0.7035(9) 0.121(6) Uani 1 1 d . .
H137 H 0.9071 -0.2421 0.6783 0.145 Uiso 1 1 calc R U
C189 C 0.9122(9) -0.2188(5) 0.7684(9) 0.109(5) Uani 1 1 d . U
H138 H 0.9055 -0.2466 0.7886 0.130 Uiso 1 1 calc R U
C190 C 0.9202(7) -0.1834(5) 0.8055(7) 0.091(4) Uani 1 1 d . .
H139 H 0.9200 -0.1858 0.8517 0.109 Uiso 1 1 calc R U
C191 C 0.9290(6) -0.1426(4) 0.7758(5) 0.063(3) Uani 1 1 d . .
H140 H 0.9346 -0.1170 0.8017 0.075 Uiso 1 1 calc R U
C192 C 1.0823(6) -0.0736(2) 0.7094(4) 0.040(2) Uani 1 1 d . .
C193 C 1.0904(8) -0.0739(4) 0.7766(6) 0.085(4) Uani 1 1 d . .
H141 H 1.0434 -0.0695 0.8033 0.102 Uiso 1 1 calc R U
C194 C 1.1679(12) -0.0808(5) 0.8053(8) 0.105(5) Uani 1 1 d . .
H142 H 1.1741 -0.0805 0.8514 0.126 Uiso 1 1 calc R U
C195 C 1.2321(11) -0.0876(4) 0.7670(12) 0.118(7) Uani 1 1 d . .
H143 H 1.2837 -0.0943 0.7864 0.142 Uiso 1 1 calc R U
C196 C 1.2271(8) -0.0855(4) 0.7027(9) 0.102(5) Uani 1 1 d . .
H144 H 1.2752 -0.0886 0.6768 0.123 Uiso 1 1 calc R U
C197 C 1.1507(7) -0.0785(3) 0.6733(6) 0.071(3) Uani 1 1 d . .
H145 H 1.1470 -0.0772 0.6271 0.085 Uiso 1 1 calc R U
C198 C 1.0774(5) 0.0280(2) 0.6581(4) 0.039(2) Uani 1 1 d . .
C199 C 1.0492(5) 0.0311(3) 0.7228(4) 0.045(2) Uani 1 1 d . .
H146 H 1.0013 0.0155 0.7356 0.053 Uiso 1 1 calc R U
C200 C 1.0901(7) 0.0566(3) 0.7680(5) 0.058(3) Uani 1 1 d . .
H147 H 1.0717 0.0582 0.8119 0.070 Uiso 1 1 calc R U
C201 C 1.1571(8) 0.0792(3) 0.7481(6) 0.072(4) Uani 1 1 d . .
H148 H 1.1836 0.0977 0.7789 0.087 Uiso 1 1 calc R U
C202 C 1.1891(6) 0.0773(3) 0.6864(6) 0.059(3) Uani 1 1 d . .
H149 H 1.2367 0.0935 0.6745 0.071 Uiso 1 1 calc R U
C203 C 1.1489(5) 0.0506(2) 0.6420(5) 0.046(2) Uani 1 1 d . .
H150 H 1.1709 0.0476 0.5993 0.055 Uiso 1 1 calc R U
C204 C 0.9591(6) 0.3733(3) 0.5047(4) 0.043(2) Uani 1 1 d . .
C205 C 0.9164(5) 0.3299(2) 0.4923(4) 0.0352(19) Uani 1 1 d . .
C206 C 0.9354(6) 0.2932(3) 0.5269(6) 0.066(3) Uani 1 1 d . .
H76 H 0.9756 0.2948 0.5605 0.080 Uiso 1 1 calc R U
C207 C 0.8978(5) 0.2540(3) 0.5141(5) 0.051(2) Uani 1 1 d . .
H77 H 0.9115 0.2294 0.5402 0.061 Uiso 1 1 calc R U
C208 C 0.8413(6) 0.2489(3) 0.4655(4) 0.047(2) Uani 1 1 d . .
C209 C 0.8273(7) 0.2845(3) 0.4254(5) 0.059(3) Uani 1 1 d . .
H78 H 0.7924 0.2819 0.3884 0.071 Uiso 1 1 calc R U
C210 C 0.8651(6) 0.3242(3) 0.4401(5) 0.065(3) Uani 1 1 d . .
H79 H 0.8547 0.3485 0.4126 0.078 Uiso 1 1 calc R U
C211 C 0.7978(5) 0.2073(3) 0.4529(4) 0.042(2) Uani 1 1 d . .
C212 C 0.8341(5) 0.1665(3) 0.4719(5) 0.048(2) Uani 1 1 d . .
H80 H 0.8844 0.1662 0.4955 0.058 Uiso 1 1 calc R U
C213 C 0.7951(5) 0.1277(3) 0.4557(4) 0.043(2) Uani 1 1 d . .
H81 H 0.8199 0.1006 0.4670 0.051 Uiso 1 1 calc R U
C214 C 0.6861(6) 0.1666(3) 0.4102(5) 0.055(2) Uani 1 1 d . .
H82 H 0.6330 0.1668 0.3907 0.066 Uiso 1 1 calc R U
C215 C 0.7242(5) 0.2054(2) 0.4235(4) 0.044(2) Uani 1 1 d . .
H83 H 0.6977 0.2319 0.4116 0.053 Uiso 1 1 calc R U
C216 C 0.6819(6) 0.0866(3) 0.4040(4) 0.052(2) Uani 1 1 d . .
H84 H 0.6214 0.0900 0.4063 0.063 Uiso 1 1 calc R U
H85 H 0.6981 0.0629 0.4344 0.063 Uiso 1 1 calc R U
C217 C 0.7073(5) 0.0742(2) 0.3341(4) 0.042(2) Uani 1 1 d . .
C218 C 0.7669(5) 0.0450(3) 0.3203(5) 0.048(2) Uani 1 1 d . .
H86 H 0.7942 0.0311 0.3556 0.058 Uiso 1 1 calc R U
C219 C 0.7898(6) 0.0345(3) 0.2600(5) 0.053(2) Uani 1 1 d . .
H87 H 0.8310 0.0130 0.2533 0.064 Uiso 1 1 calc R U
C220 C 0.7523(7) 0.0557(3) 0.2052(6) 0.069(3) Uani 1 1 d . .
H88 H 0.7686 0.0495 0.1617 0.083 Uiso 1 1 calc R U
C221 C 0.6900(7) 0.0861(3) 0.2197(6) 0.070(3) Uani 1 1 d . .
H89 H 0.6620 0.1003 0.1850 0.084 Uiso 1 1 calc R U
C222 C 0.6688(7) 0.0955(3) 0.2819(5) 0.064(3) Uani 1 1 d . .
H90 H 0.6275 0.1167 0.2903 0.077 Uiso 1 1 calc R U
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'
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
F3 P1 F5 175.0(13) . .
F3 P1 F1 91.8(12) . .
F5 P1 F1 84.1(12) . .
F3 P1 F6 96.9(13) . .
F5 P1 F6 86.9(11) . .
F1 P1 F6 169.8(11) . .
F3 P1 F2 89.2(6) . .
F5 P1 F2 93.6(6) . .
F1 P1 F2 89.7(7) . .
F6 P1 F2 95.7(8) . .
F3 P1 F4 88.4(6) . .
F5 P1 F4 88.7(6) . .
F1 P1 F4 88.4(7) . .
F6 P1 F4 86.5(8) . .
F2 P1 F4 176.9(6) . .
F11 P2 F7 100.1(13) . .
F11 P2 F9 174.4(12) . .
F7 P2 F9 84.3(11) . .
F11 P2 F12 94.7(12) . .
F7 P2 F12 164.9(11) . .
F9 P2 F12 80.8(10) . .
F11 P2 F8 88.5(6) . .
F7 P2 F8 93.8(8) . .
F9 P2 F8 94.9(6) . .
F12 P2 F8 89.7(7) . .
F11 P2 F10 89.7(6) . .
F7 P2 F10 89.6(8) . .
F9 P2 F10 86.7(6) . .
F12 P2 F10 87.4(7) . .
F8 P2 F10 176.4(6) . .
C1 N1 C4 110.2(6) . .
C9 N2 C6 111.6(6) . .
C14 N3 C11 110.6(6) . .
C16 N4 C19 109.8(6) . .
C102 N5 C103 119.1(7) . .
C102 N5 C105 120.7(7) . 2_655
C103 N5 C105 120.1(7) . 2_655
C112 N6 C115 110.0(6) . .
C117 N7 C120 110.5(6) . .
C125 N8 C122 111.1(6) . .
C130 N9 C127 110.7(6) . .
C214 N10 C213 119.5(7) . .
C214 N10 C216 119.7(7) . .
C213 N10 C216 120.7(7) . .
N1 C1 C20 123.9(6) . .
N1 C1 C2 107.6(7) . .
C20 C1 C2 128.4(7) . .
C3 C2 C1 107.8(6) . .
C3 C2 C21 128.1(6) . .
C1 C2 C21 122.0(7) . .
C2 C3 C4 107.8(6) . .
C2 C3 C27 127.4(6) . .
C4 C3 C27 124.3(6) . .
N1 C4 C5 122.8(6) . .
N1 C4 C3 106.4(6) . .
C5 C4 C3 130.8(7) . .
C4 C5 C6 119.0(7) . .
C4 C5 C33 120.9(7) . .
C6 C5 C33 120.0(7) . .
N2 C6 C5 122.6(6) . .
N2 C6 C7 106.6(6) . .
C5 C6 C7 130.6(7) . .
C8 C7 C6 107.0(6) . .
C8 C7 C39 127.2(6) . .
C6 C7 C39 124.7(6) . .
C7 C8 C9 106.8(6) . .
C7 C8 C45 125.9(6) . .
C9 C8 C45 125.0(6) . .
N2 C9 C8 107.7(6) . .
N2 C9 C10 123.9(6) . .
C8 C9 C10 128.3(6) . .
C11 C10 C9 119.7(6) . .
C11 C10 C51 123.1(7) . .
C9 C10 C51 117.2(7) . .
N3 C11 C10 122.1(6) . .
N3 C11 C12 107.6(6) . .
C10 C11 C12 130.2(6) . .
C13 C12 C11 106.5(6) . .
C13 C12 C57 126.9(7) . .
C11 C12 C57 125.9(7) . .
C12 C13 C14 106.9(6) . .
C12 C13 C63 127.6(6) . .
C14 C13 C63 123.7(6) . .
N3 C14 C15 124.3(7) . .
N3 C14 C13 108.2(6) . .
C15 C14 C13 127.5(7) . .
C16 C15 C14 119.6(7) . .
C16 C15 C69 122.1(6) . .
C14 C15 C69 118.3(6) . .
N4 C16 C15 123.4(6) . .
N4 C16 C17 107.6(6) . .
C15 C16 C17 128.7(7) . .
C18 C17 C16 107.8(6) . .
C18 C17 C75 126.5(6) . .
C16 C17 C75 124.2(6) . .
C17 C18 C19 107.3(6) . .
C17 C18 C81 128.0(6) . .
C19 C18 C81 122.7(7) . .
N4 C19 C20 121.7(6) . .
N4 C19 C18 107.4(6) . .
C20 C19 C18 130.6(6) . .
C19 C20 C1 119.0(6) . .
C19 C20 C87 122.7(7) . .
C1 C20 C87 118.3(6) . .
C22 C21 C26 118.3(7) . .
C22 C21 C2 118.9(6) . .
C26 C21 C2 122.8(7) . .
C21 C22 C23 123.2(7) . .
C24 C23 C22 116.5(8) . .
C25 C24 C23 120.8(8) . .
C24 C25 C26 122.3(8) . .
C25 C26 C21 118.9(8) . .
C28 C27 C32 116.9(7) . .
C28 C27 C3 122.7(7) . .
C32 C27 C3 120.4(6) . .
C29 C28 C27 122.9(8) . .
C28 C29 C30 119.2(9) . .
C31 C30 C29 117.6(8) . .
C30 C31 C32 122.3(8) . .
C31 C32 C27 120.8(8) . .
C38 C33 C34 118.7(7) . .
C38 C33 C5 121.7(7) . .
C34 C33 C5 119.2(8) . .
C35 C34 C33 121.3(9) . .
C34 C35 C36 119.0(8) . .
C37 C36 C35 120.5(9) . .
C36 C37 C38 118.7(9) . .
C33 C38 C37 121.8(8) . .
C40 C39 C44 117.7(8) . .
C40 C39 C7 119.1(7) . .
C44 C39 C7 122.9(7) . .
C41 C40 C39 120.3(10) . .
C40 C41 C42 124.8(11) . .
C41 C42 C43 115.1(9) . .
C44 C43 C42 120.6(10) . .
C43 C44 C39 121.2(9) . .
C50 C45 C46 118.0(8) . .
C50 C45 C8 117.8(7) . .
C46 C45 C8 124.1(7) . .
C45 C46 C47 118.0(9) . .
C48 C47 C46 122.6(10) . .
C47 C48 C49 119.4(9) . .
C50 C49 C48 119.2(10) . .
C49 C50 C45 122.8(10) . .
C56 C51 C52 119.1(7) . .
C56 C51 C10 120.0(8) . .
C52 C51 C10 121.0(7) . .
C53 C52 C51 120.2(8) . .
C54 C53 C52 118.6(9) . .
C55 C54 C53 123.5(8) . .
C54 C55 C56 118.9(9) . .
C51 C56 C55 119.5(9) . .
C62 C57 C58 117.9(7) . .
C62 C57 C12 123.0(7) . .
C58 C57 C12 119.1(6) . .
C59 C58 C57 120.9(7) . .
C60 C59 C58 119.6(8) . .
C59 C60 C61 120.6(7) . .
C60 C61 C62 120.9(8) . .
C61 C62 C57 120.0(8) . .
C68 C63 C64 117.9(8) . .
C68 C63 C13 119.2(7) . .
C64 C63 C13 122.8(7) . .
C63 C64 C65 120.6(9) . .
C66 C65 C64 119.1(10) . .
C65 C66 C67 120.7(10) . .
C66 C67 C68 120.5(9) . .
C63 C68 C67 121.1(9) . .
C70 C69 C74 117.7(8) . .
C70 C69 C15 120.8(7) . .
C74 C69 C15 121.5(7) . .
C71 C70 C69 122.1(9) . .
C72 C71 C70 119.3(9) . .
C71 C72 C73 121.3(9) . .
C72 C73 C74 120.0(9) . .
C73 C74 C69 119.6(8) . .
C80 C75 C76 119.2(8) . .
C80 C75 C17 122.3(7) . .
C76 C75 C17 118.4(7) . .
C77 C76 C75 119.8(11) . .
C76 C77 C78 120.7(13) . .
C79 C78 C77 120.6(11) . .
C78 C79 C80 120.6(12) . .
C75 C80 C79 119.1(10) . .
C86 C81 C82 120.2(9) . .
C86 C81 C18 118.7(8) . .
C82 C81 C18 121.0(9) . .
C83 C82 C81 119.5(14) . .
C84 C83 C82 120.8(14) . .
C85 C84 C83 118.0(12) . .
C84 C85 C86 124.1(16) . .
C81 C86 C85 117.2(13) . .
C92 C87 C88 118.4(7) . .
C92 C87 C20 121.1(8) . .
C88 C87 C20 120.5(7) . .
C89 C88 C87 119.3(9) . .
C90 C89 C88 118.7(10) . .
C91 C90 C89 124.2(9) . .
C90 C91 C92 118.8(9) . .
C91 C92 C87 120.5(10) . .
O1 C93 O2 126.6(8) . .
O1 C93 C94 114.5(8) . .
O2 C93 C94 118.9(8) . .
C99 C94 C95 116.5(8) . .
C99 C94 C93 122.9(8) . .
C95 C94 C93 119.9(7) . .
C96 C95 C94 121.9(9) . .
C95 C96 C97 120.3(9) . .
C98 C97 C96 116.0(8) . .
C98 C97 C100 123.5(7) . .
C96 C97 C100 120.4(7) . .
C99 C98 C97 122.4(8) . .
C94 C99 C98 122.3(9) . .
C101 C100 C104 115.5(7) . .
C101 C100 C97 123.6(7) . .
C104 C100 C97 120.9(7) . .
C100 C101 C102 123.2(8) . .
N5 C102 C101 121.2(9) . .
N5 C103 C104 120.6(7) . .
C103 C104 C100 120.0(8) . .
N5 C105 C106 109.5(6) 2_645 .
C107 C106 C111 118.2(8) . .
C107 C106 C105 122.6(8) . .
C111 C106 C105 119.2(8) . .
C106 C107 C108 123.8(9) . .
C107 C108 C109 118.8(10) . .
C110 C109 C108 118.3(10) . .
C109 C110 C111 121.4(10) . .
C110 C111 C106 119.5(10) . .
N6 C112 C113 107.9(6) . .
N6 C112 C131 123.5(6) . .
C113 C112 C131 128.6(7) . .
C114 C113 C112 107.0(6) . .
C114 C113 C132 128.6(6) . .
C112 C113 C132 122.2(7) . .
C113 C114 C115 108.2(6) . .
C113 C114 C138 126.8(6) . .
C115 C114 C138 124.4(6) . .
N6 C115 C116 122.8(7) . .
N6 C115 C114 106.7(6) . .
C116 C115 C114 130.5(7) . .
C117 C116 C115 119.6(7) . .
C117 C116 C144 119.5(7) . .
C115 C116 C144 120.7(7) . .
N7 C117 C116 122.0(6) . .
N7 C117 C118 107.9(6) . .
C116 C117 C118 130.0(7) . .
C119 C118 C117 106.5(6) . .
C119 C118 C150 126.9(7) . .
C117 C118 C150 125.8(6) . .
C118 C119 C120 106.6(6) . .
C118 C119 C156 126.8(6) . .
C120 C119 C156 124.6(6) . .
N7 C120 C119 108.1(6) . .
N7 C120 C121 122.4(6) . .
C119 C120 C121 129.5(6) . .
C122 C121 C120 121.2(6) . .
C122 C121 C162 122.1(7) . .
C120 C121 C162 116.7(6) . .
N8 C122 C121 121.5(6) . .
N8 C122 C123 107.7(6) . .
C121 C122 C123 130.8(6) . .
C124 C123 C122 107.5(6) . .
C124 C123 C168 125.0(7) . .
C122 C123 C168 126.6(7) . .
C123 C124 C125 106.1(6) . .
C123 C124 C174 129.3(7) . .
C125 C124 C174 122.7(7) . .
N8 C125 C126 124.0(7) . .
N8 C125 C124 107.5(6) . .
C126 C125 C124 128.3(7) . .
C127 C126 C125 120.4(6) . .
C127 C126 C180 121.7(6) . .
C125 C126 C180 117.9(6) . .
N9 C127 C126 123.9(6) . .
N9 C127 C128 106.8(6) . .
C126 C127 C128 129.2(7) . .
C129 C128 C127 107.3(6) . .
C129 C128 C186 128.0(6) . .
C127 C128 C186 123.4(6) . .
C128 C129 C130 107.0(6) . .
C128 C129 C192 127.2(6) . .
C130 C129 C192 123.9(7) . .
N9 C130 C131 122.7(6) . .
N9 C130 C129 108.1(6) . .
C131 C130 C129 129.0(7) . .
C130 C131 C112 118.9(6) . .
C130 C131 C198 123.9(7) . .
C112 C131 C198 117.2(7) . .
C133 C132 C137 118.9(7) . .
C133 C132 C113 119.1(6) . .
C137 C132 C113 121.9(7) . .
C132 C133 C134 122.2(7) . .
C135 C134 C133 116.1(8) . .
C136 C135 C134 121.4(7) . .
C135 C136 C137 123.4(8) . .
C136 C137 C132 117.4(8) . .
C139 C138 C143 118.2(7) . .
C139 C138 C114 122.6(7) . .
C143 C138 C114 119.3(7) . .
C140 C139 C138 122.2(8) . .
C139 C140 C141 119.5(8) . .
C142 C141 C140 118.4(8) . .
C141 C142 C143 122.1(9) . .
C142 C143 C138 119.5(8) . .
C149 C144 C145 119.2(8) . .
C149 C144 C116 122.1(7) . .
C145 C144 C116 118.4(8) . .
C144 C145 C146 121.7(9) . .
C145 C146 C147 117.2(9) . .
C148 C147 C146 120.8(9) . .
C147 C148 C149 119.5(10) . .
C144 C149 C148 121.5(8) . .
C155 C150 C151 116.8(8) . .
C155 C150 C118 124.4(8) . .
C151 C150 C118 118.4(7) . .
C152 C151 C150 120.7(10) . .
C151 C152 C153 123.8(11) . .
C152 C153 C154 116.1(9) . .
C155 C154 C153 121.0(10) . .
C150 C155 C154 121.3(10) . .
C157 C156 C161 119.2(8) . .
C157 C156 C119 124.3(7) . .
C161 C156 C119 116.3(7) . .
C156 C157 C158 117.2(9) . .
C159 C158 C157 122.9(10) . .
C158 C159 C160 120.5(9) . .
C159 C160 C161 118.6(10) . .
C156 C161 C160 121.5(10) . .
C167 C162 C163 119.2(7) . .
C167 C162 C121 120.0(7) . .
C163 C162 C121 120.8(7) . .
C164 C163 C162 121.2(8) . .
C163 C164 C165 118.9(9) . .
C164 C165 C166 121.4(8) . .
C165 C166 C167 118.3(9) . .
C162 C167 C166 120.8(9) . .
C173 C168 C169 117.5(7) . .
C173 C168 C123 124.4(7) . .
C169 C168 C123 118.1(7) . .
C170 C169 C168 119.9(8) . .
C171 C170 C169 120.8(8) . .
C170 C171 C172 120.4(8) . .
C173 C172 C171 119.3(8) . .
C172 C173 C168 122.0(8) . .
C175 C174 C179 119.0(7) . .
C175 C174 C124 122.8(7) . .
C179 C174 C124 118.1(7) . .
C174 C175 C176 122.2(9) . .
C177 C176 C175 116.4(10) . .
C178 C177 C176 121.0(9) . .
C177 C178 C179 121.0(9) . .
C178 C179 C174 119.6(8) . .
C185 C180 C181 118.4(8) . .
C185 C180 C126 122.2(7) . .
C181 C180 C126 119.3(7) . .
C180 C181 C182 120.0(9) . .
C183 C182 C181 120.5(9) . .
C182 C183 C184 120.6(9) . .
C185 C184 C183 119.5(9) . .
C180 C185 C184 120.9(8) . .
C191 C186 C187 120.0(8) . .
C191 C186 C128 122.3(8) . .
C187 C186 C128 117.7(7) . .
C186 C187 C188 118.5(11) . .
C189 C188 C187 121.0(13) . .
C190 C189 C188 121.4(12) . .
C189 C190 C191 119.2(12) . .
C186 C191 C190 119.9(11) . .
C197 C192 C193 118.0(10) . .
C197 C192 C129 119.3(8) . .
C193 C192 C129 122.7(9) . .
C192 C193 C194 120.3(14) . .
C195 C194 C193 118.7(15) . .
C196 C195 C194 122.4(14) . .
C195 C196 C197 119.5(16) . .
C192 C197 C196 120.9(12) . .
C203 C198 C199 117.5(7) . .
C203 C198 C131 122.2(8) . .
C199 C198 C131 120.3(7) . .
C200 C199 C198 120.9(9) . .
C201 C200 C199 118.2(10) . .
C200 C201 C202 124.2(8) . .
C201 C202 C203 117.0(9) . .
C202 C203 C198 122.0(9) . .
O3 C204 O4 126.7(8) . .
O3 C204 C205 119.0(8) . .
O4 C204 C205 114.1(8) . .
C206 C205 C210 116.1(8) . .
C206 C205 C204 121.9(8) . .
C210 C205 C204 121.4(8) . .
C205 C206 C207 121.2(9) . .
C208 C207 C206 122.7(8) . .
C207 C208 C209 117.2(8) . .
C207 C208 C211 123.2(7) . .
C209 C208 C211 119.6(8) . .
C208 C209 C210 118.9(9) . .
C205 C210 C209 123.4(9) . .
C215 C211 C212 116.9(7) . .
C215 C211 C208 122.8(7) . .
C212 C211 C208 120.3(7) . .
C213 C212 C211 119.4(8) . .
N10 C213 C212 120.5(7) . .
N10 C214 C215 121.2(8) . .
C211 C215 C214 122.2(8) . .
N10 C216 C217 110.5(6) . .
C218 C217 C222 117.9(9) . .
C218 C217 C216 123.4(8) . .
C222 C217 C216 118.6(8) . .
C219 C218 C217 123.7(9) . .
C218 C219 C220 120.1(10) . .
C221 C220 C219 116.1(10) . .
C222 C221 C220 121.5(10) . .
C221 C222 C217 120.6(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
P1 F3 1.496(11) .
P1 F5 1.516(11) .
P1 F1 1.521(12) .
P1 F6 1.539(13) .
P1 F2 1.560(9) .
P1 F4 1.593(9) .
P2 F11 1.490(10) .
P2 F7 1.505(13) .
P2 F9 1.522(11) .
P2 F12 1.523(11) .
P2 F8 1.544(9) .
P2 F10 1.619(9) .
O1 C93 1.240(10) .
O2 C93 1.262(11) .
O3 C204 1.231(11) .
O4 C204 1.244(10) .
N1 C1 1.363(9) .
N1 C4 1.382(9) .
N2 C9 1.339(9) .
N2 C6 1.367(9) .
N3 C14 1.347(9) .
N3 C11 1.371(9) .
N4 C16 1.370(9) .
N4 C19 1.390(9) .
N5 C102 1.335(11) .
N5 C103 1.344(10) .
N5 C105 1.499(10) 2_655
N6 C112 1.362(9) .
N6 C115 1.367(9) .
N7 C117 1.352(9) .
N7 C120 1.363(9) .
N8 C125 1.345(9) .
N8 C122 1.372(9) .
N9 C130 1.357(9) .
N9 C127 1.379(9) .
N10 C214 1.343(10) .
N10 C213 1.352(10) .
N10 C216 1.486(10) .
C1 C20 1.429(11) .
C1 C2 1.438(10) .
C2 C3 1.368(10) .
C2 C21 1.501(10) .
C3 C4 1.452(10) .
C3 C27 1.475(10) .
C4 C5 1.398(10) .
C5 C6 1.398(10) .
C5 C33 1.476(11) .
C6 C7 1.441(10) .
C7 C8 1.400(10) .
C7 C39 1.486(10) .
C8 C9 1.436(10) .
C8 C45 1.483(10) .
C9 C10 1.437(10) .
C10 C11 1.405(10) .
C10 C51 1.476(10) .
C11 C12 1.440(10) .
C12 C13 1.407(10) .
C12 C57 1.466(10) .
C13 C14 1.437(10) .
C13 C63 1.460(11) .
C14 C15 1.439(10) .
C15 C16 1.394(10) .
C15 C69 1.459(11) .
C16 C17 1.447(9) .
C17 C18 1.386(10) .
C17 C75 1.483(10) .
C18 C19 1.446(10) .
C18 C81 1.518(11) .
C19 C20 1.423(10) .
C20 C87 1.464(10) .
C21 C22 1.369(11) .
C21 C26 1.385(10) .
C22 C23 1.408(11) .
C23 C24 1.375(12) .
C24 C25 1.355(13) .
C25 C26 1.377(12) .
C27 C28 1.376(11) .
C27 C32 1.392(11) .
C28 C29 1.355(12) .
C29 C30 1.439(14) .
C30 C31 1.340(13) .
C31 C32 1.377(11) .
C33 C38 1.355(11) .
C33 C34 1.390(11) .
C34 C35 1.389(12) .
C35 C36 1.407(14) .
C36 C37 1.364(13) .
C37 C38 1.426(11) .
C39 C40 1.369(12) .
C39 C44 1.379(12) .
C40 C41 1.320(15) .
C41 C42 1.365(17) .
C42 C43 1.408(15) .
C43 C44 1.366(13) .
C45 C50 1.373(12) .
C45 C46 1.378(12) .
C46 C47 1.427(13) .
C47 C48 1.323(15) .
C48 C49 1.373(16) .
C49 C50 1.375(13) .
C51 C56 1.402(11) .
C51 C52 1.421(11) .
C52 C53 1.397(11) .
C53 C54 1.370(14) .
C54 C55 1.362(14) .
C55 C56 1.418(12) .
C57 C62 1.374(10) .
C57 C58 1.406(10) .
C58 C59 1.364(10) .
C59 C60 1.348(11) .
C60 C61 1.363(12) .
C61 C62 1.366(11) .
C63 C68 1.392(11) .
C63 C64 1.398(12) .
C64 C65 1.445(14) .
C65 C66 1.358(15) .
C66 C67 1.386(15) .
C67 C68 1.394(13) .
C69 C70 1.380(11) .
C69 C74 1.388(11) .
C70 C71 1.362(13) .
C71 C72 1.336(13) .
C72 C73 1.362(13) .
C73 C74 1.381(12) .
C75 C80 1.369(11) .
C75 C76 1.377(11) .
C76 C77 1.351(14) .
C77 C78 1.36(2) .
C78 C79 1.32(2) .
C79 C80 1.391(15) .
C81 C86 1.326(14) .
C81 C82 1.377(14) .
C82 C83 1.375(19) .
C83 C84 1.36(2) .
C84 C85 1.29(2) .
C85 C86 1.420(16) .
C87 C92 1.399(12) .
C87 C88 1.419(12) .
C88 C89 1.385(12) .
C89 C90 1.359(15) .
C90 C91 1.337(15) .
C91 C92 1.375(12) .
C93 C94 1.518(11) .
C94 C99 1.342(12) .
C94 C95 1.398(12) .
C95 C96 1.369(12) .
C96 C97 1.407(12) .
C97 C98 1.371(11) .
C97 C100 1.459(11) .
C98 C99 1.364(12) .
C100 C101 1.329(11) .
C100 C104 1.434(11) .
C101 C102 1.350(12) .
C103 C104 1.369(11) .
C105 N5 1.499(10) 2_645
C105 C106 1.547(12) .
C106 C107 1.351(12) .
C106 C111 1.412(12) .
C107 C108 1.350(13) .
C108 C109 1.438(14) .
C109 C110 1.367(15) .
C110 C111 1.389(15) .
C112 C113 1.438(10) .
C112 C131 1.438(10) .
C113 C114 1.362(10) .
C113 C132 1.491(10) .
C114 C115 1.446(10) .
C114 C138 1.490(10) .
C115 C116 1.405(10) .
C116 C117 1.404(10) .
C116 C144 1.485(11) .
C117 C118 1.436(10) .
C118 C119 1.416(10) .
C118 C150 1.451(11) .
C119 C120 1.424(10) .
C119 C156 1.471(10) .
C120 C121 1.435(10) .
C121 C122 1.397(10) .
C121 C162 1.503(10) .
C122 C123 1.424(10) .
C123 C124 1.407(11) .
C123 C168 1.469(10) .
C124 C125 1.461(10) .
C124 C174 1.461(10) .
C125 C126 1.431(10) .
C126 C127 1.386(10) .
C126 C180 1.473(11) .
C127 C128 1.465(10) .
C128 C129 1.389(10) .
C128 C186 1.478(10) .
C129 C130 1.456(10) .
C129 C192 1.482(11) .
C130 C131 1.421(10) .
C131 C198 1.462(10) .
C132 C133 1.353(11) .
C132 C137 1.416(10) .
C133 C134 1.430(11) .
C134 C135 1.401(12) .
C135 C136 1.302(12) .
C136 C137 1.390(12) .
C138 C139 1.378(11) .
C138 C143 1.396(11) .
C139 C140 1.374(12) .
C140 C141 1.401(14) .
C141 C142 1.365(13) .
C142 C143 1.385(12) .
C144 C149 1.346(11) .
C144 C145 1.387(11) .
C145 C146 1.407(12) .
C146 C147 1.414(14) .
C147 C148 1.366(13) .
C148 C149 1.408(11) .
C150 C155 1.374(12) .
C150 C151 1.414(13) .
C151 C152 1.330(14) .
C152 C153 1.364(16) .
C153 C154 1.406(15) .
C154 C155 1.375(13) .
C156 C157 1.369(12) .
C156 C161 1.369(12) .
C157 C158 1.425(13) .
C158 C159 1.321(15) .
C159 C160 1.341(15) .
C160 C161 1.413(13) .
C162 C167 1.381(11) .
C162 C163 1.406(11) .
C163 C164 1.386(11) .
C164 C165 1.386(15) .
C165 C166 1.410(15) .
C166 C167 1.405(12) .
C168 C173 1.364(10) .
C168 C169 1.403(10) .
C169 C170 1.390(11) .
C170 C171 1.314(12) .
C171 C172 1.395(12) .
C172 C173 1.356(11) .
C174 C175 1.382(12) .
C174 C179 1.400(11) .
C175 C176 1.416(14) .
C176 C177 1.413(16) .
C177 C178 1.367(15) .
C178 C179 1.389(13) .
C180 C185 1.369(11) .
C180 C181 1.393(11) .
C181 C182 1.400(13) .
C182 C183 1.327(13) .
C183 C184 1.388(13) .
C184 C185 1.385(12) .
C186 C191 1.359(12) .
C186 C187 1.370(11) .
C187 C188 1.380(15) .
C188 C189 1.33(2) .
C189 C190 1.33(2) .
C190 C191 1.396(16) .
C192 C197 1.343(14) .
C192 C193 1.384(14) .
C193 C194 1.407(19) .
C194 C195 1.32(2) .
C195 C196 1.32(2) .
C196 C197 1.397(16) .
C198 C203 1.390(12) .
C198 C199 1.408(12) .
C199 C200 1.381(12) .
C200 C201 1.352(16) .
C201 C202 1.369(16) .
C202 C203 1.385(12) .
C204 C205 1.518(11) .
C205 C206 1.363(12) .
C205 C210 1.368(12) .
C206 C207 1.369(12) .
C207 C208 1.364(11) .
C208 C209 1.381(12) .
C208 C211 1.479(11) .
C209 C210 1.393(13) .
C211 C215 1.340(11) .
C211 C212 1.431(11) .
C212 C213 1.385(11) .
C214 C215 1.366(12) .
C216 C217 1.540(12) .
C217 C218 1.347(12) .
C217 C222 1.400(12) .
C218 C219 1.330(13) .
C219 C220 1.433(15) .
C220 C221 1.406(15) .
C221 C222 1.353(14) .
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
C4 N1 C1 C20 -173.3(6) .
C4 N1 C1 C2 4.1(8) .
N1 C1 C2 C3 -1.6(8) .
C20 C1 C2 C3 175.7(7) .
N1 C1 C2 C21 163.1(6) .
C20 C1 C2 C21 -19.5(11) .
C1 C2 C3 C4 -1.4(8) .
C21 C2 C3 C4 -164.9(6) .
C1 C2 C3 C27 170.5(7) .
C21 C2 C3 C27 7.0(12) .
C1 N1 C4 C5 175.8(6) .
C1 N1 C4 C3 -5.0(7) .
C2 C3 C4 N1 3.9(7) .
C27 C3 C4 N1 -168.3(6) .
C2 C3 C4 C5 -177.0(7) .
C27 C3 C4 C5 10.8(12) .
N1 C4 C5 C6 35.0(10) .
C3 C4 C5 C6 -144.0(7) .
N1 C4 C5 C33 -149.6(7) .
C3 C4 C5 C33 31.4(11) .
C9 N2 C6 C5 170.5(6) .
C9 N2 C6 C7 -4.8(8) .
C4 C5 C6 N2 34.9(10) .
C33 C5 C6 N2 -140.5(7) .
C4 C5 C6 C7 -150.9(7) .
C33 C5 C6 C7 33.6(11) .
N2 C6 C7 C8 2.7(7) .
C5 C6 C7 C8 -172.2(7) .
N2 C6 C7 C39 -166.4(7) .
C5 C6 C7 C39 18.8(12) .
C6 C7 C8 C9 0.3(7) .
C39 C7 C8 C9 168.9(7) .
C6 C7 C8 C45 -163.2(6) .
C39 C7 C8 C45 5.4(11) .
C6 N2 C9 C8 5.0(8) .
C6 N2 C9 C10 -172.8(6) .
C7 C8 C9 N2 -3.2(7) .
C45 C8 C9 N2 160.5(6) .
C7 C8 C9 C10 174.6(7) .
C45 C8 C9 C10 -21.8(11) .
N2 C9 C10 C11 -33.8(10) .
C8 C9 C10 C11 148.8(7) .
N2 C9 C10 C51 149.1(7) .
C8 C9 C10 C51 -28.3(10) .
C14 N3 C11 C10 -172.7(6) .
C14 N3 C11 C12 4.8(7) .
C9 C10 C11 N3 -31.5(10) .
C51 C10 C11 N3 145.4(7) .
C9 C10 C11 C12 151.6(7) .
C51 C10 C11 C12 -31.5(11) .
N3 C11 C12 C13 -3.4(7) .
C10 C11 C12 C13 173.9(7) .
N3 C11 C12 C57 167.1(6) .
C10 C11 C12 C57 -15.7(11) .
C11 C12 C13 C14 0.8(7) .
C57 C12 C13 C14 -169.5(6) .
C11 C12 C13 C63 166.0(7) .
C57 C12 C13 C63 -4.3(11) .
C11 N3 C14 C15 173.0(6) .
C11 N3 C14 C13 -4.3(7) .
C12 C13 C14 N3 2.1(7) .
C63 C13 C14 N3 -163.8(6) .
C12 C13 C14 C15 -175.1(6) .
C63 C13 C14 C15 19.0(11) .
N3 C14 C15 C16 34.0(10) .
C13 C14 C15 C16 -149.3(7) .
N3 C14 C15 C69 -146.5(7) .
C13 C14 C15 C69 30.3(10) .
C19 N4 C16 C15 172.7(7) .
C19 N4 C16 C17 -2.4(7) .
C14 C15 C16 N4 28.1(10) .
C69 C15 C16 N4 -151.5(7) .
C14 C15 C16 C17 -157.9(7) .
C69 C15 C16 C17 22.5(11) .
N4 C16 C17 C18 0.8(8) .
C15 C16 C17 C18 -173.9(7) .
N4 C16 C17 C75 -166.2(6) .
C15 C16 C17 C75 19.0(12) .
C16 C17 C18 C19 1.0(8) .
C75 C17 C18 C19 167.6(7) .
C16 C17 C18 C81 -163.0(8) .
C75 C17 C18 C81 3.6(13) .
C16 N4 C19 C20 -171.8(7) .
C16 N4 C19 C18 3.0(8) .
C17 C18 C19 N4 -2.4(8) .
C81 C18 C19 N4 162.7(7) .
C17 C18 C19 C20 171.7(8) .
C81 C18 C19 C20 -23.2(12) .
N4 C19 C20 C1 -29.5(10) .
C18 C19 C20 C1 157.1(7) .
N4 C19 C20 C87 147.6(7) .
C18 C19 C20 C87 -25.8(12) .
N1 C1 C20 C19 -38.0(11) .
C2 C1 C20 C19 145.0(7) .
N1 C1 C20 C87 144.7(7) .
C2 C1 C20 C87 -32.2(11) .
C3 C2 C21 C22 100.8(9) .
C1 C2 C21 C22 -60.6(9) .
C3 C2 C21 C26 -77.1(10) .
C1 C2 C21 C26 121.5(8) .
C26 C21 C22 C23 -2.2(11) .
C2 C21 C22 C23 179.8(7) .
C21 C22 C23 C24 1.2(12) .
C22 C23 C24 C25 -1.1(12) .
C23 C24 C25 C26 2.2(14) .
C24 C25 C26 C21 -3.1(13) .
C22 C21 C26 C25 3.1(11) .
C2 C21 C26 C25 -179.0(7) .
C2 C3 C27 C28 53.7(12) .
C4 C3 C27 C28 -135.6(8) .
C2 C3 C27 C32 -126.5(8) .
C4 C3 C27 C32 44.2(11) .
C32 C27 C28 C29 5.1(14) .
C3 C27 C28 C29 -175.1(9) .
C27 C28 C29 C30 -5.7(16) .
C28 C29 C30 C31 1.5(15) .
C29 C30 C31 C32 3.1(14) .
C30 C31 C32 C27 -3.6(13) .
C28 C27 C32 C31 -0.5(12) .
C3 C27 C32 C31 179.7(7) .
C4 C5 C33 C38 -142.4(7) .
C6 C5 C33 C38 33.0(10) .
C4 C5 C33 C34 30.5(10) .
C6 C5 C33 C34 -154.2(7) .
C38 C33 C34 C35 -0.3(12) .
C5 C33 C34 C35 -173.4(7) .
C33 C34 C35 C36 0.8(12) .
C34 C35 C36 C37 -1.6(13) .
C35 C36 C37 C38 1.8(13) .
C34 C33 C38 C37 0.5(11) .
C5 C33 C38 C37 173.4(7) .
C36 C37 C38 C33 -1.2(12) .
C8 C7 C39 C40 -100.6(10) .
C6 C7 C39 C40 66.2(11) .
C8 C7 C39 C44 73.7(11) .
C6 C7 C39 C44 -119.6(8) .
C44 C39 C40 C41 6.9(15) .
C7 C39 C40 C41 -178.5(11) .
C39 C40 C41 C42 -7(2) .
C40 C41 C42 C43 4(2) .
C41 C42 C43 C44 -0.7(16) .
C42 C43 C44 C39 1.2(14) .
C40 C39 C44 C43 -4.2(13) .
C7 C39 C44 C43 -178.6(8) .
C7 C8 C45 C50 114.8(9) .
C9 C8 C45 C50 -45.8(10) .
C7 C8 C45 C46 -62.5(10) .
C9 C8 C45 C46 136.9(8) .
C50 C45 C46 C47 -0.6(13) .
C8 C45 C46 C47 176.8(8) .
C45 C46 C47 C48 1.3(15) .
C46 C47 C48 C49 -0.4(17) .
C47 C48 C49 C50 -1.2(18) .
C48 C49 C50 C45 1.9(18) .
C46 C45 C50 C49 -1.0(15) .
C8 C45 C50 C49 -178.5(10) .
C11 C10 C51 C56 -34.9(10) .
C9 C10 C51 C56 142.1(7) .
C11 C10 C51 C52 144.0(7) .
C9 C10 C51 C52 -39.0(9) .
C56 C51 C52 C53 -4.0(11) .
C10 C51 C52 C53 177.0(7) .
C51 C52 C53 C54 1.7(12) .
C52 C53 C54 C55 -1.0(14) .
C53 C54 C55 C56 2.5(14) .
C52 C51 C56 C55 5.5(11) .
C10 C51 C56 C55 -175.5(7) .
C54 C55 C56 C51 -4.8(12) .
C13 C12 C57 C62 -53.1(10) .
C11 C12 C57 C62 138.4(8) .
C13 C12 C57 C58 125.7(8) .
C11 C12 C57 C58 -42.8(10) .
C62 C57 C58 C59 1.2(11) .
C12 C57 C58 C59 -177.6(7) .
C57 C58 C59 C60 0.5(12) .
C58 C59 C60 C61 -3.0(13) .
C59 C60 C61 C62 3.9(13) .
C60 C61 C62 C57 -2.2(13) .
C58 C57 C62 C61 -0.3(11) .
C12 C57 C62 C61 178.4(7) .
C12 C13 C63 C68 -100.8(9) .
C14 C13 C63 C68 62.0(10) .
C12 C13 C63 C64 76.6(10) .
C14 C13 C63 C64 -120.6(8) .
C68 C63 C64 C65 -3.3(13) .
C13 C63 C64 C65 179.3(8) .
C63 C64 C65 C66 1.0(16) .
C64 C65 C66 C67 1.6(17) .
C65 C66 C67 C68 -1.8(17) .
C64 C63 C68 C67 3.2(13) .
C13 C63 C68 C67 -179.3(8) .
C66 C67 C68 C63 -0.7(15) .
C16 C15 C69 C70 -134.3(8) .
C14 C15 C69 C70 46.1(10) .
C16 C15 C69 C74 45.6(11) .
C14 C15 C69 C74 -133.9(8) .
C74 C69 C70 C71 -0.5(12) .
C15 C69 C70 C71 179.5(8) .
C69 C70 C71 C72 0.0(13) .
C70 C71 C72 C73 1.8(14) .
C71 C72 C73 C74 -3.1(14) .
C72 C73 C74 C69 2.6(13) .
C70 C69 C74 C73 -0.9(12) .
C15 C69 C74 C73 179.2(7) .
C18 C17 C75 C80 66.5(11) .
C16 C17 C75 C80 -128.9(8) .
C18 C17 C75 C76 -116.7(9) .
C16 C17 C75 C76 47.9(10) .
C80 C75 C76 C77 0.1(14) .
C17 C75 C76 C77 -176.8(10) .
C75 C76 C77 C78 -2.0(19) .
C76 C77 C78 C79 3(2) .
C77 C78 C79 C80 -2(2) .
C76 C75 C80 C79 0.8(13) .
C17 C75 C80 C79 177.6(8) .
C78 C79 C80 C75 0.2(17) .
C17 C18 C81 C86 112.4(10) .
C19 C18 C81 C86 -49.3(11) .
C17 C18 C81 C82 -68.9(11) .
C19 C18 C81 C82 129.3(8) .
C86 C81 C82 C83 -2.0(14) .
C18 C81 C82 C83 179.4(9) .
C81 C82 C83 C84 -1.8(17) .
C82 C83 C84 C85 3(2) .
C83 C84 C85 C86 -0.5(19) .
C82 C81 C86 C85 4.3(13) .
C18 C81 C86 C85 -177.1(8) .
C84 C85 C86 C81 -3.2(16) .
C19 C20 C87 C92 146.4(8) .
C1 C20 C87 C92 -36.5(10) .
C19 C20 C87 C88 -35.7(10) .
C1 C20 C87 C88 141.5(7) .
C92 C87 C88 C89 2.1(11) .
C20 C87 C88 C89 -175.8(7) .
C87 C88 C89 C90 0.7(12) .
C88 C89 C90 C91 -1.1(14) .
C89 C90 C91 C92 -1.5(14) .
C90 C91 C92 C87 4.5(12) .
C88 C87 C92 C91 -4.8(11) .
C20 C87 C92 C91 173.1(7) .
O1 C93 C94 C99 33.0(13) .
O2 C93 C94 C99 -147.8(9) .
O1 C93 C94 C95 -136.9(9) .
O2 C93 C94 C95 42.3(12) .
C99 C94 C95 C96 6.2(14) .
C93 C94 C95 C96 176.7(9) .
C94 C95 C96 C97 0.6(15) .
C95 C96 C97 C98 -6.3(14) .
C95 C96 C97 C100 177.0(9) .
C96 C97 C98 C99 5.5(15) .
C100 C97 C98 C99 -177.9(10) .
C95 C94 C99 C98 -7.2(15) .
C93 C94 C99 C98 -177.4(9) .
C97 C98 C99 C94 1.4(17) .
C98 C97 C100 C101 158.4(9) .
C96 C97 C100 C101 -25.2(14) .
C98 C97 C100 C104 -23.8(14) .
C96 C97 C100 C104 152.6(9) .
C104 C100 C101 C102 1.4(14) .
C97 C100 C101 C102 179.3(9) .
C103 N5 C102 C101 6.7(13) .
C105 N5 C102 C101 -174.1(8) 2_655
C100 C101 C102 N5 -5.9(15) .
C102 N5 C103 C104 -3.2(13) .
C105 N5 C103 C104 177.6(8) 2_655
N5 C103 C104 C100 -1.1(14) .
C101 C100 C104 C103 2.1(13) .
C97 C100 C104 C103 -175.9(8) .
N5 C105 C106 C107 100.6(9) 2_645
N5 C105 C106 C111 -79.1(10) 2_645
C111 C106 C107 C108 0.7(12) .
C105 C106 C107 C108 -179.0(7) .
C106 C107 C108 C109 -0.6(13) .
C107 C108 C109 C110 0.6(14) .
C108 C109 C110 C111 -0.6(15) .
C109 C110 C111 C106 0.7(16) .
C107 C106 C111 C110 -0.7(13) .
C105 C106 C111 C110 179.0(8) .
C115 N6 C112 C113 4.4(8) .
C115 N6 C112 C131 -174.7(6) .
N6 C112 C113 C114 -2.2(8) .
C131 C112 C113 C114 176.8(7) .
N6 C112 C113 C132 162.4(6) .
C131 C112 C113 C132 -18.6(11) .
C112 C113 C114 C115 -0.6(8) .
C132 C113 C114 C115 -163.9(7) .
C112 C113 C114 C138 171.0(7) .
C132 C113 C114 C138 7.7(13) .
C112 N6 C115 C116 176.4(6) .
C112 N6 C115 C114 -4.7(8) .
C113 C114 C115 N6 3.2(8) .
C138 C114 C115 N6 -168.7(7) .
C113 C114 C115 C116 -178.0(7) .
C138 C114 C115 C116 10.0(12) .
N6 C115 C116 C117 35.0(10) .
C114 C115 C116 C117 -143.5(7) .
N6 C115 C116 C144 -149.4(7) .
C114 C115 C116 C144 32.0(11) .
C120 N7 C117 C116 170.8(6) .
C120 N7 C117 C118 -6.0(8) .
C115 C116 C117 N7 34.2(10) .
C144 C116 C117 N7 -141.4(7) .
C115 C116 C117 C118 -149.9(7) .
C144 C116 C117 C118 34.6(11) .
N7 C117 C118 C119 3.4(8) .
C116 C117 C118 C119 -173.0(7) .
N7 C117 C118 C150 -166.3(7) .
C116 C117 C118 C150 17.2(12) .
C117 C118 C119 C120 0.2(7) .
C150 C118 C119 C120 169.9(7) .
C117 C118 C119 C156 -164.4(7) .
C150 C118 C119 C156 5.2(12) .
C117 N7 C120 C119 6.1(8) .
C117 N7 C120 C121 -171.9(6) .
C118 C119 C120 N7 -3.8(7) .
C156 C119 C120 N7 161.3(6) .
C118 C119 C120 C121 174.1(7) .
C156 C119 C120 C121 -20.9(11) .
N7 C120 C121 C122 -33.5(10) .
C119 C120 C121 C122 148.9(7) .
N7 C120 C121 C162 149.5(6) .
C119 C120 C121 C162 -28.1(10) .
C125 N8 C122 C121 -173.8(6) .
C125 N8 C122 C123 3.3(7) .
C120 C121 C122 N8 -31.2(9) .
C162 C121 C122 N8 145.7(7) .
C120 C121 C122 C123 152.4(7) .
C162 C121 C122 C123 -30.7(10) .
N8 C122 C123 C124 -2.6(7) .
C121 C122 C123 C124 174.2(6) .
N8 C122 C123 C168 167.1(6) .
C121 C122 C123 C168 -16.1(11) .
C122 C123 C124 C125 1.0(7) .
C168 C123 C124 C125 -168.9(6) .
C122 C123 C124 C174 165.5(7) .
C168 C123 C124 C174 -4.5(11) .
C122 N8 C125 C126 172.7(6) .
C122 N8 C125 C124 -2.7(7) .
C123 C124 C125 N8 0.9(7) .
C174 C124 C125 N8 -164.7(6) .
C123 C124 C125 C126 -174.1(6) .
C174 C124 C125 C126 20.2(11) .
N8 C125 C126 C127 35.8(10) .
C124 C125 C126 C127 -149.9(7) .
N8 C125 C126 C180 -146.1(7) .
C124 C125 C126 C180 28.2(10) .
C130 N9 C127 C126 172.3(6) .
C130 N9 C127 C128 -3.6(7) .
C125 C126 C127 N9 26.6(10) .
C180 C126 C127 N9 -151.4(7) .
C125 C126 C127 C128 -158.5(7) .
C180 C126 C127 C128 23.5(11) .
N9 C127 C128 C129 1.7(8) .
C126 C127 C128 C129 -173.8(7) .
N9 C127 C128 C186 -166.2(6) .
C126 C127 C128 C186 18.3(12) .
C127 C128 C129 C130 0.6(8) .
C186 C128 C129 C130 167.8(7) .
C127 C128 C129 C192 -163.8(8) .
C186 C128 C129 C192 3.4(13) .
C127 N9 C130 C131 -171.5(6) .
C127 N9 C130 C129 4.0(8) .
C128 C129 C130 N9 -2.8(8) .
C192 C129 C130 N9 162.2(7) .
C128 C129 C130 C131 172.4(7) .
C192 C129 C130 C131 -22.6(12) .
N9 C130 C131 C112 -28.7(10) .
C129 C130 C131 C112 156.7(7) .
N9 C130 C131 C198 148.4(7) .
C129 C130 C131 C198 -26.1(12) .
N6 C112 C131 C130 -37.8(10) .
C113 C112 C131 C130 143.3(7) .
N6 C112 C131 C198 144.8(7) .
C113 C112 C131 C198 -34.0(11) .
C114 C113 C132 C133 101.9(9) .
C112 C113 C132 C133 -59.1(10) .
C114 C113 C132 C137 -76.5(11) .
C112 C113 C132 C137 122.4(8) .
C137 C132 C133 C134 -1.4(12) .
C113 C132 C133 C134 -179.8(7) .
C132 C133 C134 C135 -0.5(12) .
C133 C134 C135 C136 -2.5(13) .
C134 C135 C136 C137 7.5(14) .
C135 C136 C137 C132 -9.1(14) .
C133 C132 C137 C136 5.8(11) .
C113 C132 C137 C136 -175.8(7) .
C113 C114 C138 C139 53.0(12) .
C115 C114 C138 C139 -136.6(8) .
C113 C114 C138 C143 -126.3(8) .
C115 C114 C138 C143 44.1(11) .
C143 C138 C139 C140 1.4(14) .
C114 C138 C139 C140 -177.9(9) .
C138 C139 C140 C141 0.4(16) .
C139 C140 C141 C142 -3.5(16) .
C140 C141 C142 C143 4.8(15) .
C141 C142 C143 C138 -2.9(14) .
C139 C138 C143 C142 -0.3(12) .
C114 C138 C143 C142 179.1(7) .
C117 C116 C144 C149 32.4(10) .
C115 C116 C144 C149 -143.1(7) .
C117 C116 C144 C145 -154.2(7) .
C115 C116 C144 C145 30.2(10) .
C149 C144 C145 C146 -1.6(12) .
C116 C144 C145 C146 -175.1(7) .
C144 C145 C146 C147 3.2(12) .
C145 C146 C147 C148 -4.5(12) .
C146 C147 C148 C149 4.0(12) .
C145 C144 C149 C148 1.0(11) .
C116 C144 C149 C148 174.2(7) .
C147 C148 C149 C144 -2.2(12) .
C119 C118 C150 C155 72.6(11) .
C117 C118 C150 C155 -119.7(9) .
C119 C118 C150 C151 -100.2(10) .
C117 C118 C150 C151 67.6(11) .
C155 C150 C151 C152 4.9(16) .
C118 C150 C151 C152 178.2(12) .
C150 C151 C152 C153 -2(2) .
C151 C152 C153 C154 -1(2) .
C152 C153 C154 C155 1.2(17) .
C151 C150 C155 C154 -4.5(13) .
C118 C150 C155 C154 -177.4(8) .
C153 C154 C155 C150 1.6(15) .
C118 C119 C156 C157 -60.4(11) .
C120 C119 C156 C157 137.6(8) .
C118 C119 C156 C161 114.6(9) .
C120 C119 C156 C161 -47.4(10) .
C161 C156 C157 C158 0.9(13) .
C119 C156 C157 C158 175.8(8) .
C156 C157 C158 C159 1.5(15) .
C157 C158 C159 C160 -2.7(18) .
C158 C159 C160 C161 1.6(18) .
C157 C156 C161 C160 -1.9(14) .
C119 C156 C161 C160 -177.3(9) .
C159 C160 C161 C156 0.8(17) .
C122 C121 C162 C167 -36.7(10) .
C120 C121 C162 C167 140.3(7) .
C122 C121 C162 C163 142.9(7) .
C120 C121 C162 C163 -40.1(10) .
C167 C162 C163 C164 -4.1(11) .
C121 C162 C163 C164 176.3(7) .
C162 C163 C164 C165 2.5(12) .
C163 C164 C165 C166 -2.0(14) .
C164 C165 C166 C167 2.9(14) .
C163 C162 C167 C166 5.1(11) .
C121 C162 C167 C166 -175.3(7) .
C165 C166 C167 C162 -4.5(12) .
C124 C123 C168 C173 -54.0(11) .
C122 C123 C168 C173 138.0(8) .
C124 C123 C168 C169 125.8(8) .
C122 C123 C168 C169 -42.2(10) .
C173 C168 C169 C170 1.0(11) .
C123 C168 C169 C170 -178.7(7) .
C168 C169 C170 C171 -0.4(12) .
C169 C170 C171 C172 0.8(13) .
C170 C171 C172 C173 -1.8(13) .
C171 C172 C173 C168 2.5(13) .
C169 C168 C173 C172 -2.1(12) .
C123 C168 C173 C172 177.7(7) .
C123 C124 C174 C175 76.9(11) .
C125 C124 C174 C175 -120.9(8) .
C123 C124 C174 C179 -100.3(9) .
C125 C124 C174 C179 61.8(10) .
C179 C174 C175 C176 0.0(14) .
C124 C174 C175 C176 -177.1(9) .
C174 C175 C176 C177 -6.2(15) .
C175 C176 C177 C178 10.0(17) .
C176 C177 C178 C179 -7.8(17) .
C177 C178 C179 C174 1.2(15) .
C175 C174 C179 C178 2.6(12) .
C124 C174 C179 C178 180.0(8) .
C127 C126 C180 C185 45.3(11) .
C125 C126 C180 C185 -132.7(8) .
C127 C126 C180 C181 -133.6(8) .
C125 C126 C180 C181 48.4(10) .
C185 C180 C181 C182 0.0(12) .
C126 C180 C181 C182 178.9(8) .
C180 C181 C182 C183 0.4(14) .
C181 C182 C183 C184 0.1(14) .
C182 C183 C184 C185 -0.9(14) .
C181 C180 C185 C184 -0.9(12) .
C126 C180 C185 C184 -179.8(7) .
C183 C184 C185 C180 1.3(13) .
C129 C128 C186 C191 63.9(12) .
C127 C128 C186 C191 -130.8(9) .
C129 C128 C186 C187 -116.1(9) .
C127 C128 C186 C187 49.2(10) .
C191 C186 C187 C188 2.9(14) .
C128 C186 C187 C188 -177.1(10) .
C186 C187 C188 C189 -2(2) .
C187 C188 C189 C190 0(2) .
C188 C189 C190 C191 1(2) .
C187 C186 C191 C190 -1.7(14) .
C128 C186 C191 C190 178.3(8) .
C189 C190 C191 C186 -0.2(17) .
C128 C129 C192 C197 111.9(10) .
C130 C129 C192 C197 -50.1(11) .
C128 C129 C192 C193 -68.6(12) .
C130 C129 C192 C193 129.5(9) .
C197 C192 C193 C194 -2.3(15) .
C129 C192 C193 C194 178.2(10) .
C192 C193 C194 C195 -1.1(19) .
C193 C194 C195 C196 4(2) .
C194 C195 C196 C197 -4(2) .
C193 C192 C197 C196 2.6(14) .
C129 C192 C197 C196 -177.9(9) .
C195 C196 C197 C192 0.5(17) .
C130 C131 C198 C203 146.7(8) .
C112 C131 C198 C203 -36.1(10) .
C130 C131 C198 C199 -35.1(10) .
C112 C131 C198 C199 142.1(7) .
C203 C198 C199 C200 1.6(11) .
C131 C198 C199 C200 -176.6(7) .
C198 C199 C200 C201 1.4(12) .
C199 C200 C201 C202 -2.6(14) .
C200 C201 C202 C203 0.7(14) .
C201 C202 C203 C198 2.5(12) .
C199 C198 C203 C202 -3.6(11) .
C131 C198 C203 C202 174.6(7) .
O3 C204 C205 C206 -148.5(9) .
O4 C204 C205 C206 35.0(12) .
O3 C204 C205 C210 40.6(12) .
O4 C204 C205 C210 -135.8(9) .
C210 C205 C206 C207 -7.1(14) .
C204 C205 C206 C207 -178.4(9) .
C205 C206 C207 C208 2.0(16) .
C206 C207 C208 C209 4.7(15) .
C206 C207 C208 C211 -177.5(9) .
C207 C208 C209 C210 -5.8(14) .
C211 C208 C209 C210 176.3(9) .
C206 C205 C210 C209 5.8(14) .
C204 C205 C210 C209 177.2(9) .
C208 C209 C210 C205 0.6(15) .
C207 C208 C211 C215 154.9(9) .
C209 C208 C211 C215 -27.3(13) .
C207 C208 C211 C212 -25.4(13) .
C209 C208 C211 C212 152.4(9) .
C215 C211 C212 C213 4.2(12) .
C208 C211 C212 C213 -175.6(8) .
C214 N10 C213 C212 -2.2(12) .
C216 N10 C213 C212 177.4(8) .
C211 C212 C213 N10 -2.1(13) .
C213 N10 C214 C215 4.5(13) .
C216 N10 C214 C215 -175.1(8) .
C212 C211 C215 C214 -2.1(13) .
C208 C211 C215 C214 177.7(8) .
N10 C214 C215 C211 -2.3(14) .
C214 N10 C216 C217 87.3(10) .
C213 N10 C216 C217 -92.3(9) .
N10 C216 C217 C218 98.4(9) .
N10 C216 C217 C222 -79.0(10) .
C222 C217 C218 C219 -1.7(12) .
C216 C217 C218 C219 -179.2(8) .
C217 C218 C219 C220 2.0(13) .
C218 C219 C220 C221 -2.0(13) .
C219 C220 C221 C222 1.9(14) .
C220 C221 C222 C217 -1.7(15) .
C218 C217 C222 C221 1.5(14) .
C216 C217 C222 C221 179.1(8) .
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 0.000 -0.017 1.000 1239 243 ' '
2 0.500 0.171 0.500 1245 243 ' '
