#------------------------------------------------------------------------------
#$Date: 2016-02-13 20:28:24 +0100 (Sat 13 de Feb de 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/23/7222367.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_7222367
loop_
_publ_author_name
'Brancatelli, Giovanna'
'Gattuso, Giuseppe'
'Geremia, Silvano'
'Manganaro, Nadia'
'Notti, Anna'
'Pappalardo, Sebastiano'
'Parisi, Melchiorre F.'
'Pisagatti, Ilenia'
_publ_section_title
;
 α,ω-Alkanediyldiammonium dications sealed within calix[5]arene capsules
 with a hydrophobic bayonet-mount fastening
;
_journal_issue                   41
_journal_name_full               CrystEngComm
_journal_page_first              7915
_journal_paper_doi               10.1039/C5CE01558H
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety
'C81 H109 O15, 0.5(C12 H30 N2), 2.75(C2 H3 F3 O)'
_chemical_formula_sum            'C92.5 H134.25 F8.25 N O17.75'
_chemical_formula_weight         1701
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yab'
_space_group_name_H-M_alt        'P 1 21/a 1'
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/cc13w4w0
_audit_creation_date             2015-07-26T20:31:26-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2015-07-26 deposited with the CCDC.
2015-09-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.54(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.590(10)
_cell_length_b                   16.930(10)
_cell_length_c                   25.77(2)
_cell_measurement_reflns_used    13054
_cell_measurement_temperature    446(2)
_cell_measurement_theta_max      29.954
_cell_measurement_theta_min      7.286
_cell_volume                     9846(11)
_computing_data_collection       'Elettra XRD1 Data Collection SW'
_computing_molecular_graphics    Pymol
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SIR2008 (Burla et al., 2007)'
_diffrn_ambient_temperature      446(2)
_diffrn_measured_fraction_theta_full 0.856
_diffrn_measured_fraction_theta_max 0.856
_diffrn_measurement_device_type  'Dectris Pilatus 2M'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_monochromator  Si111
_diffrn_radiation_source         'Elettra Synchrotron, Trieste (Italy)'
_diffrn_radiation_wavelength     0.8856
_diffrn_reflns_av_unetI/netI     0.0462
_diffrn_reflns_Laue_measured_fraction_full 0.856
_diffrn_reflns_Laue_measured_fraction_max 0.856
_diffrn_reflns_number            12638
_diffrn_reflns_point_group_measured_fraction_full 0.856
_diffrn_reflns_point_group_measured_fraction_max 0.856
_diffrn_reflns_theta_full        29.954
_diffrn_reflns_theta_max         29.954
_diffrn_reflns_theta_min         7.286
_exptl_absorpt_coefficient_mu    0.148
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.148
_exptl_crystal_description       spear-shaped
_exptl_crystal_F_000             3650
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.64
_refine_diff_density_min         -0.354
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       0.047(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1170
_refine_ls_number_reflns         12638
_refine_ls_number_restraints     74
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.1462
_refine_ls_R_factor_gt           0.1187
_refine_ls_shift/su_max          0.036
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1959P)²+10.3603P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3095
_refine_ls_wR_factor_ref         0.3476
_reflns_Friedel_coverage         0
_reflns_number_gt                8222
_reflns_number_total             12638
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5ce01558h2.cif
_cod_data_source_block           TBU4_C12
_cod_depositor_comments
'Adding full bibliography for 7222366--7222368.cif.'
_cod_original_formula_sum        'C92.50 H134.25 F8.25 N O17.75'
_cod_database_code               7222367
#BEGIN Tags that were not found in dictionaries:
_shelx_estimated_absorpt_t_min   0.967
_shelx_estimated_absorpt_t_max   0.984
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x-1/2, -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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1A C 0.6581(2) 0.3812(3) 0.1890(3) 0.0736(16) Uani 1 1 d . . . . .
C1B C 0.6713(2) 0.3077(3) 0.1679(3) 0.0708(15) Uani 1 1 d . . . . .
H1B H 0.6804 0.3054 0.1331 0.085 Uiso 1 1 calc R U . . .
C1C C 0.6713(2) 0.2377(3) 0.1964(2) 0.0671(14) Uani 1 1 d . . . . .
C1D C 0.6567(2) 0.2415(3) 0.2481(3) 0.0734(16) Uani 1 1 d . . . . .
C1E C 0.6393(2) 0.3122(4) 0.2708(3) 0.0748(16) Uani 1 1 d . . . . .
C1F C 0.6428(2) 0.3814(3) 0.2410(3) 0.0788(17) Uani 1 1 d . . . . .
H1F H 0.6344 0.4294 0.2565 0.095 Uiso 1 1 calc R U . . .
C1H C 0.7117(3) 0.1607(4) 0.3084(4) 0.104(2) Uani 1 1 d . . . . .
H1H1 H 0.7054 0.1767 0.3439 0.124 Uiso 1 1 calc R U . . .
H1H2 H 0.7423 0.1943 0.295 0.124 Uiso 1 1 calc R U . . .
C1I C 0.7320(3) 0.0771(5) 0.3080(3) 0.0912(19) Uani 1 1 d . . . . .
C1N C 0.6632(2) 0.4590(3) 0.1599(3) 0.0813(17) Uani 1 1 d . . . . .
C1O C 0.6779(3) 0.4469(4) 0.1032(3) 0.093(2) Uani 1 1 d . . . . .
H1O1 H 0.7175 0.4266 0.1015 0.14 Uiso 1 1 calc R U . . .
H1O2 H 0.6751 0.4964 0.0851 0.14 Uiso 1 1 calc R U . . .
H1O3 H 0.6505 0.4099 0.0872 0.14 Uiso 1 1 calc R U . . .
C1P C 0.6060(3) 0.5071(3) 0.1624(3) 0.0841(17) Uani 1 1 d . . . . .
H1P1 H 0.6109 0.5569 0.1454 0.126 Uiso 1 1 calc R U . . .
H1P2 H 0.5973 0.5159 0.1981 0.126 Uiso 1 1 calc R U . . .
H1P3 H 0.574 0.4785 0.1454 0.126 Uiso 1 1 calc R U . . .
C1Q C 0.7141(3) 0.5078(4) 0.1858(3) 0.096(2) Uani 1 1 d . . . . .
H1Q1 H 0.7508 0.48 0.1828 0.144 Uiso 1 1 calc R U . . .
H1Q2 H 0.7066 0.5154 0.2219 0.144 Uiso 1 1 calc R U . . .
H1Q3 H 0.7164 0.5582 0.169 0.144 Uiso 1 1 calc R U . . .
C1Z C 0.6220(3) 0.3154(4) 0.3270(3) 0.0845(17) Uani 1 1 d . . . . .
H1Z1 H 0.6535 0.341 0.3475 0.101 Uiso 1 1 calc R U . . .
H1Z2 H 0.6183 0.2618 0.3398 0.101 Uiso 1 1 calc R U . . .
C2A C 0.5119(3) 0.4835(4) 0.3492(3) 0.0810(16) Uani 1 1 d . . . . .
C2B C 0.5640(3) 0.4398(4) 0.3446(2) 0.0792(16) Uani 1 1 d . . . . .
H2B H 0.6002 0.4658 0.3483 0.095 Uiso 1 1 calc R U . . .
C2C C 0.5638(2) 0.3594(4) 0.3349(2) 0.0753(15) Uani 1 1 d . . . . .
C2D C 0.5095(3) 0.3204(3) 0.3311(2) 0.0716(15) Uani 1 1 d . . . . .
C2E C 0.4561(3) 0.3615(4) 0.3344(2) 0.0744(15) Uani 1 1 d . . . . .
C2F C 0.4596(3) 0.4432(4) 0.3443(2) 0.0765(15) Uani 1 1 d . . . . .
H2F H 0.4245 0.4711 0.3478 0.092 Uiso 1 1 calc R U . . .
C2H C 0.4889(4) 0.1850(4) 0.3593(3) 0.103(2) Uani 1 1 d . U . . .
H2H1 H 0.4461 0.1902 0.3597 0.123 Uiso 0.65 1 calc R U P A 1
H2H2 H 0.4972 0.132 0.3473 0.123 Uiso 0.65 1 calc R U P A 1
H2H3 H 0.4461 0.1902 0.3597 0.123 Uiso 0.35 1 calc R U P B 2
H2H4 H 0.4972 0.132 0.3473 0.123 Uiso 0.35 1 calc R U P B 2
C2I C 0.5114(5) 0.1909(6) 0.4110(4) 0.126(2) Uani 1 1 d D U . . .
C2N C 0.5851(5) 0.2458(7) 0.4737(4) 0.145(4) Uani 1 1 d D . . . .
C2O C 0.6523(9) 0.246(2) 0.4653(13) 0.263(14) Uiso 0.65 1 d D . P C 1
H2O1 H 0.6734 0.2571 0.4976 0.395 Uiso 0.65 1 calc R U P C 1
H2O2 H 0.664 0.1954 0.4526 0.395 Uiso 0.65 1 calc R U P C 1
H2O3 H 0.6612 0.2861 0.4403 0.395 Uiso 0.65 1 calc R U P C 1
C2P C 0.5610(13) 0.2029(16) 0.5214(8) 0.202(9) Uiso 0.65 1 d D . P C 1
H2P1 H 0.5824 0.2203 0.5523 0.303 Uiso 0.65 1 calc R U P C 1
H2P2 H 0.5197 0.2149 0.5239 0.303 Uiso 0.65 1 calc R U P C 1
H2P3 H 0.5659 0.1469 0.5174 0.303 Uiso 0.65 1 calc R U P C 1
C2Q C 0.5648(12) 0.3309(12) 0.4818(10) 0.205(9) Uiso 0.65 1 d D . P C 1
H2Q1 H 0.5795 0.3492 0.5152 0.307 Uiso 0.65 1 calc R U P C 1
H2Q2 H 0.5799 0.3639 0.4551 0.307 Uiso 0.65 1 calc R U P C 1
H2Q3 H 0.5223 0.3329 0.4802 0.307 Uiso 0.65 1 calc R U P C 1
C2OA C 0.5328(12) 0.255(2) 0.5093(12) 0.156(11) Uiso 0.35 1 d D . P C 2
H2O4 H 0.5475 0.2667 0.544 0.234 Uiso 0.35 1 calc R U P C 2
H2O5 H 0.5079 0.2978 0.4969 0.234 Uiso 0.35 1 calc R U P C 2
H2O6 H 0.5103 0.2072 0.5093 0.234 Uiso 0.35 1 calc R U P C 2
C2PA C 0.6262(14) 0.1737(16) 0.4818(12) 0.143(9) Uiso 0.35 1 d D . P C 2
H2P4 H 0.6467 0.1774 0.5151 0.215 Uiso 0.35 1 calc R U P C 2
H2P5 H 0.6029 0.1262 0.4802 0.215 Uiso 0.35 1 calc R U P C 2
H2P6 H 0.6544 0.1726 0.4551 0.215 Uiso 0.35 1 calc R U P C 2
C2QA C 0.6285(12) 0.3141(16) 0.4658(10) 0.125(8) Uiso 0.35 1 d D . P C 2
H2Q4 H 0.6473 0.3284 0.4986 0.188 Uiso 0.35 1 calc R U P C 2
H2Q5 H 0.658 0.2978 0.4423 0.188 Uiso 0.35 1 calc R U P C 2
H2Q6 H 0.6072 0.3587 0.4515 0.188 Uiso 0.35 1 calc R U P C 2
C2R C 0.5149(3) 0.5720(4) 0.3587(3) 0.099(2) Uani 1 1 d . . . . .
C2S C 0.4542(4) 0.6105(4) 0.3595(4) 0.109(2) Uani 1 1 d . . . . .
H2S1 H 0.4337 0.5915 0.3888 0.163 Uiso 1 1 calc R U . . .
H2S2 H 0.4319 0.5977 0.3281 0.163 Uiso 1 1 calc R U . . .
H2S3 H 0.4588 0.6668 0.362 0.163 Uiso 1 1 calc R U . . .
C2T C 0.5472(4) 0.6107(5) 0.3124(5) 0.139(4) Uani 1 1 d . . . . .
H2T1 H 0.5457 0.6672 0.3155 0.208 Uiso 1 1 calc R U . . .
H2T2 H 0.5278 0.595 0.2801 0.208 Uiso 1 1 calc R U . . .
H2T3 H 0.5878 0.5937 0.3132 0.208 Uiso 1 1 calc R U . . .
C2U C 0.5503(5) 0.5879(6) 0.4080(5) 0.157(4) Uani 1 1 d . . . . .
H2U1 H 0.5306 0.5651 0.4367 0.236 Uiso 1 1 calc R U . . .
H2U2 H 0.554 0.6439 0.413 0.236 Uiso 1 1 calc R U . . .
H2U3 H 0.5889 0.5648 0.4059 0.236 Uiso 1 1 calc R U . . .
C2Z C 0.3959(3) 0.3251(4) 0.3239(2) 0.0755(15) Uani 1 1 d . . . . .
H2Z1 H 0.3956 0.2726 0.339 0.091 Uiso 0.65 1 calc R U P D 1
H2Z2 H 0.3665 0.3565 0.3407 0.091 Uiso 0.65 1 calc R U P D 1
H2Z3 H 0.3956 0.2726 0.339 0.091 Uiso 0.35 1 calc R U P E 2
H2Z4 H 0.3665 0.3565 0.3407 0.091 Uiso 0.35 1 calc R U P E 2
C3A C 0.3612(2) 0.3860(3) 0.1837(2) 0.0605(13) Uani 1 1 d . . . . .
C3B C 0.3497(2) 0.3129(3) 0.1617(2) 0.0634(13) Uani 1 1 d . . . . .
H3B H 0.3407 0.3101 0.1262 0.076 Uiso 1 1 calc R U . . .
C3C C 0.3509(2) 0.2426(3) 0.1907(2) 0.0643(14) Uani 1 1 d . . . . .
C3D C 0.3653(2) 0.2474(3) 0.2426(2) 0.0656(14) Uani 1 1 d . . . . .
C3E C 0.3790(2) 0.3191(3) 0.2669(2) 0.0713(15) Uani 1 1 d . . . . .
C3F C 0.3754(2) 0.3869(3) 0.2367(2) 0.0679(14) Uani 1 1 d . . . . .
H3F H 0.3829 0.4353 0.2527 0.081 Uiso 1 1 calc R U . . .
C3H C 0.3306(3) 0.0720(4) 0.3181(3) 0.0846(18) Uani 1 1 d . . . . .
C3I C 0.3180(3) 0.1528(4) 0.2949(3) 0.0825(17) Uani 1 1 d . . . . .
H3I1 H 0.2854 0.1499 0.2691 0.099 Uiso 1 1 calc R U . . .
H3I2 H 0.3075 0.1898 0.3217 0.099 Uiso 1 1 calc R U . . .
O3M O 0.2809(2) 0.0358(3) 0.3288(2) 0.0961(14) Uani 1 1 d . . . . .
C3N C 0.2824(3) -0.0476(4) 0.3510(3) 0.100(2) Uani 1 1 d . U . . .
C3Q C 0.2182(3) -0.0624(5) 0.3545(4) 0.116(3) Uani 1 1 d . U . . .
H3Q1 H 0.2122 -0.1148 0.3676 0.174 Uiso 1 1 calc R U . . .
H3Q2 H 0.1991 -0.0575 0.3207 0.174 Uiso 1 1 calc R U . . .
H3Q3 H 0.2018 -0.0246 0.3776 0.174 Uiso 1 1 calc R U . . .
C3O C 0.3094(4) -0.1016(4) 0.3135(4) 0.121(3) Uani 1 1 d . . . . .
H3O1 H 0.2988 -0.1551 0.3211 0.182 Uiso 1 1 calc R U . . .
H3O2 H 0.3518 -0.0962 0.3161 0.182 Uiso 1 1 calc R U . . .
H3O3 H 0.2953 -0.0884 0.2789 0.182 Uiso 1 1 calc R U . . .
C3P C 0.3135(4) -0.0466(6) 0.4028(4) 0.130(3) Uani 1 1 d . U . . .
H3P1 H 0.3011 -0.0012 0.4218 0.195 Uiso 1 1 calc R U . . .
H3P2 H 0.3555 -0.0443 0.3988 0.195 Uiso 1 1 calc R U . . .
H3P3 H 0.3039 -0.0937 0.4214 0.195 Uiso 1 1 calc R U . . .
C3R C 0.3572(2) 0.4635(3) 0.1534(2) 0.0674(14) Uani 1 1 d . . . . .
C3S C 0.4153(2) 0.5114(3) 0.1620(3) 0.0734(15) Uani 1 1 d . . . . .
H3S1 H 0.4224 0.521 0.1985 0.11 Uiso 1 1 calc R U . . .
H3S2 H 0.4478 0.4819 0.149 0.11 Uiso 1 1 calc R U . . .
H3S3 H 0.4117 0.5608 0.144 0.11 Uiso 1 1 calc R U . . .
C3T C 0.3061(3) 0.5128(3) 0.1731(3) 0.0822(17) Uani 1 1 d . . . . .
H3T1 H 0.3057 0.5636 0.1565 0.123 Uiso 1 1 calc R U . . .
H3T2 H 0.3113 0.5195 0.21 0.123 Uiso 1 1 calc R U . . .
H3T3 H 0.2693 0.4863 0.1651 0.123 Uiso 1 1 calc R U . . .
C3U C 0.3476(3) 0.4496(4) 0.0959(3) 0.0821(17) Uani 1 1 d . . . . .
H3U1 H 0.3107 0.4224 0.0894 0.123 Uiso 1 1 calc R U . . .
H3U2 H 0.3795 0.4181 0.0837 0.123 Uiso 1 1 calc R U . . .
H3U3 H 0.3465 0.4994 0.0781 0.123 Uiso 1 1 calc R U . . .
C3Z C 0.3317(2) 0.1645(3) 0.1646(3) 0.0732(15) Uani 1 1 d . . . . .
H3Z1 H 0.3334 0.123 0.1906 0.088 Uiso 1 1 calc R U . . .
H3Z2 H 0.2908 0.1694 0.152 0.088 Uiso 1 1 calc R U . . .
C4A C 0.3899(3) 0.1522(3) 0.0277(3) 0.0752(16) Uani 1 1 d . . . . .
C4B C 0.4406(2) 0.1072(3) 0.0374(3) 0.0704(15) Uani 1 1 d . . . . .
H4B H 0.4652 0.0974 0.0101 0.085 Uiso 1 1 calc R U . . .
C4C C 0.4560(2) 0.0763(3) 0.0858(2) 0.0641(14) Uani 1 1 d . . . . .
C4D C 0.4196(2) 0.0911(3) 0.1269(2) 0.0632(14) Uani 1 1 d . . . . .
C4E C 0.3687(2) 0.1398(3) 0.1199(3) 0.0693(15) Uani 1 1 d . . . . .
C4F C 0.3547(2) 0.1659(3) 0.0708(3) 0.0736(16) Uani 1 1 d . . . . .
H4F H 0.3199 0.1945 0.0653 0.088 Uiso 1 1 calc R U . . .
C4H C 0.4000(3) 0.0008(3) 0.1955(3) 0.0801(17) Uani 1 1 d . . . . .
H4H1 H 0.3629 -0.0013 0.1751 0.096 Uiso 1 1 calc R U . . .
H4H2 H 0.3908 0.0116 0.2312 0.096 Uiso 1 1 calc R U . . .
C4I C 0.4300(3) -0.0786(3) 0.1930(2) 0.0748(15) Uani 1 1 d . . . . .
C4N C 0.4071(3) -0.2206(3) 0.2017(3) 0.093(2) Uani 1 1 d . . . . .
C4O C 0.4409(4) -0.2315(4) 0.2506(4) 0.117(3) Uani 1 1 d . . . . .
H4O1 H 0.4487 -0.2867 0.2559 0.175 Uiso 1 1 calc R U . . .
H4O2 H 0.4185 -0.2117 0.2786 0.175 Uiso 1 1 calc R U . . .
H4O3 H 0.4777 -0.2034 0.2496 0.175 Uiso 1 1 calc R U . . .
C4P C 0.3463(4) -0.2590(4) 0.2024(4) 0.119(3) Uani 1 1 d . . . . .
H4P1 H 0.3507 -0.3152 0.2054 0.179 Uiso 1 1 calc R U . . .
H4P2 H 0.3241 -0.2465 0.1708 0.179 Uiso 1 1 calc R U . . .
H4P3 H 0.3256 -0.2394 0.2315 0.179 Uiso 1 1 calc R U . . .
C4Q C 0.4401(4) -0.2466(4) 0.1552(4) 0.111(3) Uani 1 1 d . . . . .
H4Q1 H 0.4804 -0.2291 0.1588 0.166 Uiso 1 1 calc R U . . .
H4Q2 H 0.4216 -0.2243 0.1243 0.166 Uiso 1 1 calc R U . . .
H4Q3 H 0.4391 -0.3032 0.1528 0.166 Uiso 1 1 calc R U . . .
C4R C 0.3717(3) 0.1816(4) -0.0262(3) 0.0797(16) Uani 1 1 d . . . . .
C4S C 0.3482(3) 0.2660(4) -0.0248(3) 0.0894(18) Uani 1 1 d . . . . .
H4S1 H 0.3146 0.2681 -0.0032 0.134 Uiso 1 1 calc R U . . .
H4S2 H 0.3364 0.2826 -0.0593 0.134 Uiso 1 1 calc R U . . .
H4S3 H 0.3786 0.3005 -0.0108 0.134 Uiso 1 1 calc R U . . .
C4T C 0.3216(4) 0.1288(5) -0.0480(3) 0.105(2) Uani 1 1 d . . . . .
H4T1 H 0.3366 0.0766 -0.0537 0.157 Uiso 1 1 calc R U . . .
H4T2 H 0.3061 0.1503 -0.0803 0.157 Uiso 1 1 calc R U . . .
H4T3 H 0.2907 0.1265 -0.0237 0.157 Uiso 1 1 calc R U . . .
C4U C 0.4227(3) 0.1816(4) -0.0627(3) 0.096(2) Uani 1 1 d . . . . .
H4U1 H 0.4548 0.2124 -0.0479 0.144 Uiso 1 1 calc R U . . .
H4U2 H 0.4096 0.2039 -0.0955 0.144 Uiso 1 1 calc R U . . .
H4U3 H 0.4358 0.1283 -0.0679 0.144 Uiso 1 1 calc R U . . .
C4Z C 0.5101(2) 0.0239(3) 0.0928(2) 0.0689(14) Uani 1 1 d . . . . .
H4Z1 H 0.5072 -0.0183 0.0673 0.083 Uiso 1 1 calc R U . . .
H4Z2 H 0.5102 0 0.127 0.083 Uiso 1 1 calc R U . . .
C5A C 0.6445(2) 0.1198(3) 0.0313(3) 0.0735(15) Uani 1 1 d . . . . .
C5B C 0.5913(2) 0.0801(3) 0.0382(2) 0.0695(14) Uani 1 1 d . . . . .
H5B H 0.57 0.0612 0.0091 0.083 Uiso 1 1 calc R U . . .
C5C C 0.5690(2) 0.0676(3) 0.0870(3) 0.0697(15) Uani 1 1 d . . . . .
C5D C 0.6015(2) 0.0927(3) 0.1303(3) 0.0700(15) Uani 1 1 d . . . . .
C5E C 0.6559(2) 0.1331(3) 0.1255(2) 0.0690(15) Uani 1 1 d . . . . .
C5F C 0.6754(2) 0.1459(3) 0.0761(3) 0.0753(16) Uani 1 1 d . . . . .
H5F H 0.7107 0.1732 0.0726 0.09 Uiso 1 1 calc R U . . .
C5H C 0.5976(2) 0.0117(3) 0.2053(3) 0.0765(16) Uani 1 1 d . . . . .
H5H1 H 0.6404 0.009 0.2097 0.092 Uiso 1 1 calc R U . . .
H5H2 H 0.5839 -0.0336 0.1851 0.092 Uiso 1 1 calc R U . . .
C5I C 0.5704(3) 0.0119(3) 0.2565(3) 0.0766(16) Uani 1 1 d . . . . .
C5N C 0.5700(3) -0.0665(4) 0.3370(3) 0.0898(18) Uani 1 1 d . . . . .
C5O C 0.5895(4) -0.1518(4) 0.3456(3) 0.106(2) Uani 1 1 d . . . . .
H5O1 H 0.5669 -0.1857 0.3223 0.159 Uiso 1 1 calc R U . . .
H5O2 H 0.583 -0.1669 0.3808 0.159 Uiso 1 1 calc R U . . .
H5O3 H 0.6308 -0.1567 0.339 0.159 Uiso 1 1 calc R U . . .
C5P C 0.6044(3) -0.0089(4) 0.3711(3) 0.103(2) Uani 1 1 d . . . . .
H5P1 H 0.6457 -0.0223 0.3717 0.154 Uiso 1 1 calc R U . . .
H5P2 H 0.5904 -0.0112 0.4057 0.154 Uiso 1 1 calc R U . . .
H5P3 H 0.5989 0.0435 0.3575 0.154 Uiso 1 1 calc R U . . .
C5Q C 0.5033(3) -0.0616(4) 0.3426(3) 0.097(2) Uani 1 1 d . . . . .
H5Q1 H 0.4903 -0.0083 0.3366 0.145 Uiso 1 1 calc R U . . .
H5Q2 H 0.4939 -0.0774 0.3771 0.145 Uiso 1 1 calc R U . . .
H5Q3 H 0.4836 -0.0961 0.3178 0.145 Uiso 1 1 calc R U . . .
C5R C 0.6704(2) 0.1340(3) -0.0213(2) 0.0766(16) Uani 1 1 d . U . . .
C5S C 0.6773(3) 0.2240(4) -0.0300(3) 0.0839(17) Uani 1 1 d . . . . .
H5S1 H 0.6389 0.2484 -0.0316 0.126 Uiso 1 1 calc R U . . .
H5S2 H 0.6963 0.233 -0.0621 0.126 Uiso 1 1 calc R U . . .
H5S3 H 0.7009 0.2463 -0.0019 0.126 Uiso 1 1 calc R U . . .
C5T C 0.7308(3) 0.0923(4) -0.0240(3) 0.093(2) Uani 1 1 d . . . . .
H5T1 H 0.7573 0.1122 0.003 0.14 Uiso 1 1 calc R U . . .
H5T2 H 0.747 0.1023 -0.0572 0.14 Uiso 1 1 calc R U . . .
H5T3 H 0.7256 0.0365 -0.0196 0.14 Uiso 1 1 calc R U . . .
C5U C 0.6299(3) 0.1004(4) -0.0653(3) 0.101(2) Uani 1 1 d . U . . .
H5U1 H 0.6236 0.0451 -0.0595 0.152 Uiso 1 1 calc R U . . .
H5U2 H 0.6482 0.1076 -0.0979 0.152 Uiso 1 1 calc R U . . .
H5U3 H 0.5925 0.1275 -0.0661 0.152 Uiso 1 1 calc R U . . .
C5Z C 0.6917(2) 0.1602(3) 0.1736(2) 0.0715(15) Uani 1 1 d . . . . .
H5Z1 H 0.6898 0.1195 0.2 0.086 Uiso 1 1 calc R U . . .
H5Z2 H 0.7328 0.1656 0.1649 0.086 Uiso 1 1 calc R U . . .
C6B C 0.5092(2) 0.2747(3) 0.1864(2) 0.0625(13) Uani 1 1 d . . . . .
H6B1 H 0.4775 0.3104 0.1949 0.075 Uiso 1 1 calc R U . . .
H6B2 H 0.5465 0.3003 0.1961 0.075 Uiso 1 1 calc R U . . .
C6C C 0.5063(2) 0.2599(3) 0.1291(2) 0.0634(13) Uani 1 1 d . . . . .
H6C1 H 0.4674 0.2394 0.1189 0.076 Uiso 1 1 calc R U . . .
H6C2 H 0.5353 0.2199 0.1211 0.076 Uiso 1 1 calc R U . . .
C6D C 0.5180(2) 0.3338(3) 0.0974(2) 0.0686(15) Uani 1 1 d . . . . .
H6D1 H 0.4895 0.374 0.106 0.082 Uiso 1 1 calc R U . . .
H6D2 H 0.5572 0.3537 0.1074 0.082 Uiso 1 1 calc R U . . .
C6E C 0.5144(3) 0.3210(3) 0.0398(2) 0.0720(15) Uani 1 1 d . . . . .
H6E1 H 0.4744 0.3049 0.0296 0.086 Uiso 1 1 calc R U . . .
H6E2 H 0.5406 0.2778 0.0316 0.086 Uiso 1 1 calc R U . . .
C6F C 0.5305(3) 0.3923(3) 0.0075(3) 0.0822(17) Uani 1 1 d . . . . .
H6F1 H 0.5264 0.3783 -0.029 0.099 Uiso 1 1 calc R U . . .
H6F2 H 0.5718 0.4054 0.0152 0.099 Uiso 1 1 calc R U . . .
C6G C 0.4929(3) 0.4649(3) 0.0168(3) 0.0788(16) Uani 1 1 d . . . . .
H6G1 H 0.4515 0.4511 0.0106 0.095 Uiso 1 1 calc R U . . .
H6G2 H 0.4983 0.4802 0.053 0.095 Uiso 1 1 calc R U . . .
N6A N 0.50391(18) 0.1999(2) 0.21759(18) 0.0625(11) Uani 1 1 d . . . . .
H6A1 H 0.4682 0.1788 0.2113 0.094 Uiso 1 1 calc R U . . .
H6A2 H 0.5088 0.2109 0.2513 0.094 Uiso 1 1 calc R U . . .
H6A3 H 0.5316 0.1657 0.2085 0.094 Uiso 1 1 calc R U . . .
O1G O 0.65706(16) 0.1716(2) 0.27723(17) 0.0772(11) Uani 1 1 d . . . . .
O1L O 0.7127(2) 0.0306(3) 0.2755(2) 0.0968(14) Uani 1 1 d . . . . .
O1M O 0.7717(2) 0.0623(3) 0.3417(2) 0.1069(15) Uani 1 1 d . . . . .
O2G O 0.50986(18) 0.2404(2) 0.32063(15) 0.0773(11) Uani 1 1 d . U . . .
O2M O 0.5590(3) 0.2286(4) 0.4219(2) 0.1245(18) Uani 1 1 d . U . . .
O2LA O 0.5084(6) 0.1262(6) 0.4366(4) 0.148(4) Uani 0.65 1 d D U P F 1
O2LB O 0.4724(9) 0.2211(14) 0.4401(8) 0.165(7) Uiso 0.35 1 d D . P F 2
O3G O 0.37053(16) 0.1772(2) 0.27164(17) 0.0782(11) Uani 1 1 d . . . . .
O3L O 0.3786(2) 0.0459(3) 0.3250(2) 0.1068(16) Uani 1 1 d . . . . .
O4G O 0.43547(14) 0.0650(2) 0.17655(16) 0.0680(10) Uani 1 1 d . . . . .
O4L O 0.48305(19) -0.0885(2) 0.19025(19) 0.0892(13) Uani 1 1 d . . . . .
O4M O 0.38973(18) -0.1346(2) 0.19718(18) 0.0856(12) Uani 1 1 d . . . . .
O5G O 0.58029(15) 0.08331(19) 0.17947(16) 0.0684(10) Uani 1 1 d . . . . .
O5L O 0.54053(18) 0.0650(2) 0.27313(17) 0.0793(11) Uani 1 1 d . . . . .
O5M O 0.58431(18) -0.0543(2) 0.28163(18) 0.0847(12) Uani 1 1 d . . . . .
F1SO F 0.7445(3) 0.7724(3) 0.3620(2) 0.1095(17) Uani 0.75 1 d . . P . .
F2SO F 0.8209(3) 0.8192(4) 0.4004(2) 0.122(2) Uani 0.75 1 d . . P . .
F3SO F 0.7383(2) 0.8858(4) 0.3966(2) 0.1072(16) Uani 0.75 1 d . . P . .
C1SO C 0.7748(4) 0.8381(5) 0.3692(4) 0.085(2) Uani 0.75 1 d . . P . .
C2SO C 0.7936(4) 0.8765(5) 0.3212(3) 0.081(2) Uani 0.75 1 d . . P . .
H2S4 H 0.8113 0.9273 0.3296 0.097 Uiso 0.75 1 calc R U P . .
H2S5 H 0.8231 0.8441 0.3051 0.097 Uiso 0.75 1 calc R U P . .
O1SO O 0.7442(3) 0.8869(3) 0.2864(2) 0.0876(16) Uani 0.75 1 d . . P . .
H1SO H 0.7364 0.9341 0.2838 0.131 Uiso 0.75 1 calc R U P . .
F4SO F 0.5980(4) 0.6981(4) 0.2115(3) 0.157(3) Uani 0.8 1 d . . P . .
F5SO F 0.6861(3) 0.6962(3) 0.2408(2) 0.125(2) Uani 0.8 1 d . . P . .
F6SO F 0.6660(3) 0.6966(3) 0.1591(2) 0.1110(17) Uani 0.8 1 d . . P . .
C3SO C 0.6509(4) 0.7270(5) 0.2024(4) 0.091(2) Uani 0.8 1 d . . P . .
C4SO C 0.6519(5) 0.8133(5) 0.2036(4) 0.097(3) Uani 0.8 1 d . . P . .
H4S4 H 0.6219 0.8335 0.179 0.116 Uiso 0.8 1 calc R U P . .
H4S5 H 0.6422 0.8312 0.2379 0.116 Uiso 0.8 1 calc R U P . .
O2SO O 0.7053(3) 0.8428(4) 0.1918(3) 0.1065(19) Uani 0.8 1 d . . P . .
H2SO H 0.7221 0.8604 0.2182 0.16 Uiso 0.8 1 calc R U P . .
F7SO F 0.6641(4) 0.5033(4) 0.4811(3) 0.123(3) Uani 0.6 1 d . . P . .
F8SO F 0.6442(4) 0.5095(5) 0.5615(3) 0.127(3) Uani 0.6 1 d . . P . .
F9SO F 0.6226(4) 0.6070(7) 0.5135(4) 0.147(3) Uani 0.6 1 d . . P . .
C5SO C 0.6632(8) 0.5527(8) 0.5228(5) 0.109(4) Uani 0.6 1 d . . P . .
C6SO C 0.7240(5) 0.5835(8) 0.5351(4) 0.091(3) Uani 0.6 1 d . . P . .
H6S1 H 0.7503 0.5402 0.5449 0.109 Uiso 0.6 1 calc R U P . .
H6S2 H 0.7391 0.6092 0.5048 0.109 Uiso 0.6 1 calc R U P . .
O3SO O 0.7218(4) 0.6371(5) 0.5758(3) 0.095(2) Uani 0.6 1 d . . P . .
H3SO H 0.7194 0.6131 0.6033 0.142 Uiso 0.6 1 calc R U P . .
F10S F 0.7039(6) 0.7733(6) 0.4815(3) 0.159(4) Uani 0.6 1 d . . P . .
F11S F 0.6365(13) 0.8572(14) 0.4729(6) 0.319(16) Uani 0.6 1 d . . P . .
F12S F 0.7179(11) 0.8917(7) 0.5067(5) 0.241(9) Uani 0.6 1 d . . P . .
C7SO C 0.6765(14) 0.8300(10) 0.5040(7) 0.166(7) Uani 0.6 1 d D U P . .
C8SO C 0.6535(13) 0.8110(11) 0.5555(7) 0.172(7) Uani 0.6 1 d D U P . .
H8S1 H 0.635 0.857 0.5703 0.207 Uiso 0.6 1 calc R U P . .
H8S2 H 0.6246 0.7687 0.5526 0.207 Uiso 0.6 1 calc R U P . .
O4SO O 0.7053(8) 0.7864(7) 0.5879(4) 0.168(6) Uani 0.6 1 d . U P . .
H4SO H 0.7157 0.7421 0.5791 0.252 Uiso 0.6 1 calc R U P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0056 0.0027 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0104 0.0054 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0176 0.0099 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0276 0.0166 '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
C1B C1A C1F 116.2(5) .
C1B C1A C1N 123.8(6) .
C1F C1A C1N 119.9(5) .
C1A C1B C1C 123.2(6) .
C1A C1B H1B 118.4 .
C1C C1B H1B 118.4 .
C1D C1C C1B 118.1(5) .
C1D C1C C5Z 120.1(5) .
C1B C1C C5Z 121.6(5) .
C1C C1D C1E 121.7(5) .
C1C C1D O1G 118.7(5) .
C1E C1D O1G 119.6(6) .
C1D C1E C1F 117.5(6) .
C1D C1E C1Z 121.3(6) .
C1F C1E C1Z 121.0(5) .
C1A C1F C1E 123.0(5) .
C1A C1F H1F 118.5 .
C1E C1F H1F 118.5 .
O1G C1H C1I 111.8(6) .
O1G C1H H1H1 109.3 .
C1I C1H H1H1 109.3 .
O1G C1H H1H2 109.3 .
C1I C1H H1H2 109.3 .
H1H1 C1H H1H2 107.9 .
O1L C1I O1M 125.1(7) .
O1L C1I C1H 121.2(7) .
O1M C1I C1H 113.5(7) .
C1A C1N C1O 112.3(5) .
C1A C1N C1P 110.8(5) .
C1O C1N C1P 109.4(6) .
C1A C1N C1Q 108.6(5) .
C1O C1N C1Q 107.3(5) .
C1P C1N C1Q 108.1(5) .
C1N C1O H1O1 109.5 .
C1N C1O H1O2 109.5 .
H1O1 C1O H1O2 109.5 .
C1N C1O H1O3 109.5 .
H1O1 C1O H1O3 109.5 .
H1O2 C1O H1O3 109.5 .
C1N C1P H1P1 109.5 .
C1N C1P H1P2 109.5 .
H1P1 C1P H1P2 109.5 .
C1N C1P H1P3 109.5 .
H1P1 C1P H1P3 109.5 .
H1P2 C1P H1P3 109.5 .
C1N C1Q H1Q1 109.5 .
C1N C1Q H1Q2 109.5 .
H1Q1 C1Q H1Q2 109.5 .
C1N C1Q H1Q3 109.5 .
H1Q1 C1Q H1Q3 109.5 .
H1Q2 C1Q H1Q3 109.5 .
C1E C1Z C2C 113.8(5) .
C1E C1Z H1Z1 108.8 .
C2C C1Z H1Z1 108.8 .
C1E C1Z H1Z2 108.8 .
C2C C1Z H1Z2 108.8 .
H1Z1 C1Z H1Z2 107.7 .
C2F C2A C2B 117.1(6) .
C2F C2A C2R 122.6(6) .
C2B C2A C2R 120.3(6) .
C2C C2B C2A 122.7(6) .
C2C C2B H2B 118.6 .
C2A C2B H2B 118.7 .
C2B C2C C2D 118.3(5) .
C2B C2C C1Z 120.4(5) .
C2D C2C C1Z 121.3(5) .
O2G C2D C2C 117.7(5) .
O2G C2D C2E 120.8(5) .
C2C C2D C2E 121.3(5) .
C2D C2E C2F 117.3(5) .
C2D C2E C2Z 124.0(5) .
C2F C2E C2Z 118.5(5) .
C2A C2F C2E 123.2(6) .
C2A C2F H2F 118.4 .
C2E C2F H2F 118.4 .
C2I C2H O2G 119.0(7) .
C2I C2H H2H1 107.6 .
O2G C2H H2H1 107.6 .
C2I C2H H2H2 107.6 .
O2G C2H H2H2 107.6 .
H2H1 C2H H2H2 107 .
C2I C2H H2H3 107.6 .
O2G C2H H2H3 107.6 .
C2I C2H H2H4 107.6 .
O2G C2H H2H4 107.6 .
H2H3 C2H H2H4 107 .
O2M C2I O2LA 112.2(10) .
O2M C2I O2LB 105.4(14) .
O2M C2I C2H 120.7(8) .
O2LA C2I C2H 113.6(9) .
O2LB C2I C2H 110.6(14) .
O2M C2N C2Q 101.6(12) .
O2M C2N C2QA 105.2(12) .
O2M C2N C2OA 106.0(15) .
C2QA C2N C2OA 121(2) .
O2M C2N C2PA 100.4(13) .
C2QA C2N C2PA 103.3(18) .
C2OA C2N C2PA 118(2) .
O2M C2N C2O 103.4(14) .
C2Q C2N C2O 108.6(17) .
O2M C2N C2P 119.2(13) .
C2Q C2N C2P 102.4(16) .
C2O C2N C2P 119.8(19) .
C2N C2O H2O1 109.5 .
C2N C2O H2O2 109.5 .
H2O1 C2O H2O2 109.5 .
C2N C2O H2O3 109.5 .
H2O1 C2O H2O3 109.5 .
H2O2 C2O H2O3 109.5 .
C2N C2P H2P1 109.5 .
C2N C2P H2P2 109.5 .
H2P1 C2P H2P2 109.5 .
C2N C2P H2P3 109.5 .
H2P1 C2P H2P3 109.5 .
H2P2 C2P H2P3 109.5 .
C2N C2Q H2Q1 109.5 .
C2N C2Q H2Q2 109.5 .
H2Q1 C2Q H2Q2 109.5 .
C2N C2Q H2Q3 109.5 .
H2Q1 C2Q H2Q3 109.5 .
H2Q2 C2Q H2Q3 109.5 .
C2N C2OA H2O4 109.5 .
C2N C2OA H2O5 109.5 .
H2O4 C2OA H2O5 109.5 .
C2N C2OA H2O6 109.5 .
H2O4 C2OA H2O6 109.5 .
H2O5 C2OA H2O6 109.5 .
C2N C2PA H2P4 109.5 .
C2N C2PA H2P5 109.5 .
H2P4 C2PA H2P5 109.5 .
C2N C2PA H2P6 109.5 .
H2P4 C2PA H2P6 109.5 .
H2P5 C2PA H2P6 109.5 .
C2N C2QA H2Q4 109.5 .
C2N C2QA H2Q5 109.5 .
H2Q4 C2QA H2Q5 109.5 .
C2N C2QA H2Q6 109.5 .
H2Q4 C2QA H2Q6 109.5 .
H2Q5 C2QA H2Q6 109.5 .
C2U C2R C2A 109.5(7) .
C2U C2R C2S 111.1(7) .
C2A C2R C2S 113.1(6) .
C2U C2R C2T 108.8(8) .
C2A C2R C2T 107.9(6) .
C2S C2R C2T 106.3(7) .
C2R C2S H2S1 109.5 .
C2R C2S H2S2 109.5 .
H2S1 C2S H2S2 109.5 .
C2R C2S H2S3 109.5 .
H2S1 C2S H2S3 109.5 .
H2S2 C2S H2S3 109.5 .
C2R C2T H2T1 109.5 .
C2R C2T H2T2 109.5 .
H2T1 C2T H2T2 109.5 .
C2R C2T H2T3 109.5 .
H2T1 C2T H2T3 109.5 .
H2T2 C2T H2T3 109.5 .
C2R C2U H2U1 109.5 .
C2R C2U H2U2 109.5 .
H2U1 C2U H2U2 109.5 .
C2R C2U H2U3 109.5 .
H2U1 C2U H2U3 109.5 .
H2U2 C2U H2U3 109.5 .
C3E C2Z C2E 113.1(5) .
C3E C2Z H2Z1 109 .
C2E C2Z H2Z1 109 .
C3E C2Z H2Z2 109 .
C2E C2Z H2Z2 109 .
H2Z1 C2Z H2Z2 107.8 .
C3E C2Z H2Z3 109 .
C2E C2Z H2Z3 109 .
C3E C2Z H2Z4 109 .
C2E C2Z H2Z4 109 .
H2Z3 C2Z H2Z4 107.8 .
C3B C3A C3F 116.4(5) .
C3B C3A C3R 123.6(5) .
C3F C3A C3R 120.0(5) .
C3A C3B C3C 122.8(6) .
C3A C3B H3B 118.6 .
C3C C3B H3B 118.6 .
C3D C3C C3B 118.0(5) .
C3D C3C C3Z 122.0(5) .
C3B C3C C3Z 119.9(6) .
C3C C3D C3E 122.0(5) .
C3C C3D O3G 118.8(5) .
C3E C3D O3G 119.0(6) .
C3F C3E C3D 117.5(6) .
C3F C3E C2Z 119.8(5) .
C3D C3E C2Z 122.6(5) .
C3E C3F C3A 123.2(5) .
C3E C3F H3F 118.4 .
C3A C3F H3F 118.4 .
O3L C3H O3M 125.5(6) .
O3L C3H C3I 123.8(5) .
O3M C3H C3I 110.7(5) .
O3G C3I C3H 106.5(5) .
O3G C3I H3I1 110.4 .
C3H C3I H3I1 110.4 .
O3G C3I H3I2 110.4 .
C3H C3I H3I2 110.4 .
H3I1 C3I H3I2 108.6 .
C3H O3M C3N 120.2(5) .
C3Q C3N C3P 111.9(7) .
C3Q C3N C3O 111.7(8) .
C3P C3N C3O 113.8(8) .
C3Q C3N O3M 100.0(6) .
C3P C3N O3M 109.3(7) .
C3O C3N O3M 109.3(6) .
C3N C3Q H3Q1 109.5 .
C3N C3Q H3Q2 109.5 .
H3Q1 C3Q H3Q2 109.5 .
C3N C3Q H3Q3 109.5 .
H3Q1 C3Q H3Q3 109.5 .
H3Q2 C3Q H3Q3 109.5 .
C3N C3O H3O1 109.5 .
C3N C3O H3O2 109.5 .
H3O1 C3O H3O2 109.5 .
C3N C3O H3O3 109.5 .
H3O1 C3O H3O3 109.5 .
H3O2 C3O H3O3 109.5 .
C3N C3P H3P1 109.5 .
C3N C3P H3P2 109.5 .
H3P1 C3P H3P2 109.5 .
C3N C3P H3P3 109.5 .
H3P1 C3P H3P3 109.5 .
H3P2 C3P H3P3 109.5 .
C3U C3R C3A 111.9(4) .
C3U C3R C3T 109.5(5) .
C3A C3R C3T 109.1(4) .
C3U C3R C3S 107.9(5) .
C3A C3R C3S 110.2(5) .
C3T C3R C3S 108.2(5) .
C3R C3S H3S1 109.5 .
C3R C3S H3S2 109.5 .
H3S1 C3S H3S2 109.5 .
C3R C3S H3S3 109.5 .
H3S1 C3S H3S3 109.5 .
H3S2 C3S H3S3 109.5 .
C3R C3T H3T1 109.5 .
C3R C3T H3T2 109.5 .
H3T1 C3T H3T2 109.5 .
C3R C3T H3T3 109.5 .
H3T1 C3T H3T3 109.5 .
H3T2 C3T H3T3 109.5 .
C3R C3U H3U1 109.5 .
C3R C3U H3U2 109.5 .
H3U1 C3U H3U2 109.5 .
C3R C3U H3U3 109.5 .
H3U1 C3U H3U3 109.5 .
H3U2 C3U H3U3 109.5 .
C4E C3Z C3C 114.6(4) .
C4E C3Z H3Z1 108.6 .
C3C C3Z H3Z1 108.6 .
C4E C3Z H3Z2 108.6 .
C3C C3Z H3Z2 108.6 .
H3Z1 C3Z H3Z2 107.6 .
C4B C4A C4F 115.9(6) .
C4B C4A C4R 122.2(5) .
C4F C4A C4R 121.9(5) .
C4C C4B C4A 122.8(5) .
C4C C4B H4B 118.6 .
C4A C4B H4B 118.6 .
C4B C4C C4D 118.9(5) .
C4B C4C C4Z 119.9(5) .
C4D C4C C4Z 121.1(5) .
O4G C4D C4C 120.4(5) .
O4G C4D C4E 118.5(5) .
C4C C4D C4E 120.8(6) .
C4F C4E C4D 117.3(5) .
C4F C4E C3Z 120.3(5) .
C4D C4E C3Z 122.4(6) .
C4E C4F C4A 124.1(5) .
C4E C4F H4F 117.9 .
C4A C4F H4F 117.9 .
O4G C4H C4I 113.5(4) .
O4G C4H H4H1 108.9 .
C4I C4H H4H1 108.9 .
O4G C4H H4H2 108.9 .
C4I C4H H4H2 108.9 .
H4H1 C4H H4H2 107.7 .
O4L C4I O4M 126.1(5) .
O4L C4I C4H 124.9(5) .
O4M C4I C4H 109.0(5) .
C4O C4N C4Q 113.2(8) .
C4O C4N O4M 108.3(6) .
C4Q C4N O4M 110.9(5) .
C4O C4N C4P 111.9(7) .
C4Q C4N C4P 111.3(7) .
O4M C4N C4P 100.4(6) .
C4N C4O H4O1 109.5 .
C4N C4O H4O2 109.5 .
H4O1 C4O H4O2 109.5 .
C4N C4O H4O3 109.5 .
H4O1 C4O H4O3 109.5 .
H4O2 C4O H4O3 109.5 .
C4N C4P H4P1 109.5 .
C4N C4P H4P2 109.5 .
H4P1 C4P H4P2 109.5 .
C4N C4P H4P3 109.5 .
H4P1 C4P H4P3 109.5 .
H4P2 C4P H4P3 109.5 .
C4N C4Q H4Q1 109.5 .
C4N C4Q H4Q2 109.5 .
H4Q1 C4Q H4Q2 109.5 .
C4N C4Q H4Q3 109.5 .
H4Q1 C4Q H4Q3 109.5 .
H4Q2 C4Q H4Q3 109.5 .
C4A C4R C4U 112.7(5) .
C4A C4R C4S 111.5(5) .
C4U C4R C4S 106.9(5) .
C4A C4R C4T 108.1(6) .
C4U C4R C4T 109.9(6) .
C4S C4R C4T 107.6(5) .
C4R C4S H4S1 109.5 .
C4R C4S H4S2 109.5 .
H4S1 C4S H4S2 109.5 .
C4R C4S H4S3 109.5 .
H4S1 C4S H4S3 109.5 .
H4S2 C4S H4S3 109.5 .
C4R C4T H4T1 109.5 .
C4R C4T H4T2 109.5 .
H4T1 C4T H4T2 109.5 .
C4R C4T H4T3 109.5 .
H4T1 C4T H4T3 109.5 .
H4T2 C4T H4T3 109.5 .
C4R C4U H4U1 109.5 .
C4R C4U H4U2 109.5 .
H4U1 C4U H4U2 109.5 .
C4R C4U H4U3 109.5 .
H4U1 C4U H4U3 109.5 .
H4U2 C4U H4U3 109.5 .
C4C C4Z C5C 113.9(4) .
C4C C4Z H4Z1 108.8 .
C5C C4Z H4Z1 108.8 .
C4C C4Z H4Z2 108.8 .
C5C C4Z H4Z2 108.8 .
H4Z1 C4Z H4Z2 107.7 .
C5B C5A C5F 116.7(6) .
C5B C5A C5R 124.0(6) .
C5F C5A C5R 119.3(5) .
C5C C5B C5A 122.5(6) .
C5C C5B H5B 118.7 .
C5A C5B H5B 118.7 .
C5D C5C C5B 118.9(5) .
C5D C5C C4Z 120.2(5) .
C5B C5C C4Z 120.8(5) .
C5C C5D O5G 120.9(5) .
C5C C5D C5E 120.9(6) .
O5G C5D C5E 118.1(6) .
C5F C5E C5D 117.9(6) .
C5F C5E C5Z 121.6(5) .
C5D C5E C5Z 120.5(5) .
C5E C5F C5A 123.0(5) .
C5E C5F H5F 118.5 .
C5A C5F H5F 118.5 .
O5G C5H C5I 107.3(4) .
O5G C5H H5H1 110.2 .
C5I C5H H5H1 110.2 .
O5G C5H H5H2 110.2 .
C5I C5H H5H2 110.2 .
H5H1 C5H H5H2 108.5 .
O5L C5I O5M 125.2(6) .
O5L C5I C5H 125.1(5) .
O5M C5I C5H 109.6(5) .
O5M C5N C5P 109.9(6) .
O5M C5N C5Q 110.0(5) .
C5P C5N C5Q 113.3(6) .
O5M C5N C5O 101.4(6) .
C5P C5N C5O 113.0(6) .
C5Q C5N C5O 108.6(6) .
C5N C5O H5O1 109.5 .
C5N C5O H5O2 109.5 .
H5O1 C5O H5O2 109.5 .
C5N C5O H5O3 109.5 .
H5O1 C5O H5O3 109.5 .
H5O2 C5O H5O3 109.5 .
C5N C5P H5P1 109.5 .
C5N C5P H5P2 109.5 .
H5P1 C5P H5P2 109.5 .
C5N C5P H5P3 109.5 .
H5P1 C5P H5P3 109.5 .
H5P2 C5P H5P3 109.5 .
C5N C5Q H5Q1 109.5 .
C5N C5Q H5Q2 109.5 .
H5Q1 C5Q H5Q2 109.5 .
C5N C5Q H5Q3 109.5 .
H5Q1 C5Q H5Q3 109.5 .
H5Q2 C5Q H5Q3 109.5 .
C5A C5R C5U 111.1(5) .
C5A C5R C5T 110.2(5) .
C5U C5R C5T 107.3(5) .
C5A C5R C5S 109.3(5) .
C5U C5R C5S 108.5(6) .
C5T C5R C5S 110.5(5) .
C5R C5S H5S1 109.5 .
C5R C5S H5S2 109.5 .
H5S1 C5S H5S2 109.5 .
C5R C5S H5S3 109.5 .
H5S1 C5S H5S3 109.5 .
H5S2 C5S H5S3 109.5 .
C5R C5T H5T1 109.5 .
C5R C5T H5T2 109.5 .
H5T1 C5T H5T2 109.5 .
C5R C5T H5T3 109.5 .
H5T1 C5T H5T3 109.5 .
H5T2 C5T H5T3 109.5 .
C5R C5U H5U1 109.5 .
C5R C5U H5U2 109.5 .
H5U1 C5U H5U2 109.5 .
C5R C5U H5U3 109.5 .
H5U1 C5U H5U3 109.5 .
H5U2 C5U H5U3 109.5 .
C1C C5Z C5E 114.6(4) .
C1C C5Z H5Z1 108.6 .
C5E C5Z H5Z1 108.6 .
C1C C5Z H5Z2 108.6 .
C5E C5Z H5Z2 108.6 .
H5Z1 C5Z H5Z2 107.6 .
C6C C6B N6A 112.6(4) .
C6C C6B H6B1 109.1 .
N6A C6B H6B1 109.1 .
C6C C6B H6B2 109.1 .
N6A C6B H6B2 109.1 .
H6B1 C6B H6B2 107.8 .
C6B C6C C6D 113.0(4) .
C6B C6C H6C1 109 .
C6D C6C H6C1 109 .
C6B C6C H6C2 109 .
C6D C6C H6C2 109 .
H6C1 C6C H6C2 107.8 .
C6E C6D C6C 114.1(4) .
C6E C6D H6D1 108.7 .
C6C C6D H6D1 108.7 .
C6E C6D H6D2 108.7 .
C6C C6D H6D2 108.7 .
H6D1 C6D H6D2 107.6 .
C6D C6E C6F 115.1(5) .
C6D C6E H6E1 108.5 .
C6F C6E H6E1 108.5 .
C6D C6E H6E2 108.5 .
C6F C6E H6E2 108.5 .
H6E1 C6E H6E2 107.5 .
C6E C6F C6G 114.0(5) .
C6E C6F H6F1 108.8 .
C6G C6F H6F1 108.8 .
C6E C6F H6F2 108.7 .
C6G C6F H6F2 108.7 .
H6F1 C6F H6F2 107.6 .
C6G C6G C6F 114.2(6) 3_665
C6G C6G H6G1 108.7 3_665
C6F C6G H6G1 108.7 .
C6G C6G H6G2 108.7 3_665
C6F C6G H6G2 108.7 .
H6G1 C6G H6G2 107.6 .
C6B N6A H6A1 109.5 .
C6B N6A H6A2 109.5 .
H6A1 N6A H6A2 109.5 .
C6B N6A H6A3 109.5 .
H6A1 N6A H6A3 109.5 .
H6A2 N6A H6A3 109.5 .
C1D O1G C1H 112.9(5) .
C2D O2G C2H 119.3(5) .
C2I O2M C2N 127.2(8) .
C3D O3G C3I 114.8(4) .
C4D O4G C4H 115.2(4) .
C4I O4M C4N 121.4(5) .
C5D O5G C5H 115.2(4) .
C5I O5M C5N 121.9(5) .
F1SO C1SO F2SO 105.8(7) .
F1SO C1SO F3SO 104.4(7) .
F2SO C1SO F3SO 107.6(8) .
F1SO C1SO C2SO 115.0(8) .
F2SO C1SO C2SO 111.5(8) .
F3SO C1SO C2SO 111.9(7) .
O1SO C2SO C1SO 109.8(7) .
O1SO C2SO H2S4 109.7 .
C1SO C2SO H2S4 109.7 .
O1SO C2SO H2S5 109.7 .
C1SO C2SO H2S5 109.7 .
H2S4 C2SO H2S5 108.2 .
C2SO O1SO H1SO 109.5 .
F6SO C3SO F4SO 106.4(8) .
F6SO C3SO F5SO 108.1(7) .
F4SO C3SO F5SO 103.6(8) .
F6SO C3SO C4SO 114.5(8) .
F4SO C3SO C4SO 112.3(8) .
F5SO C3SO C4SO 111.3(8) .
O2SO C4SO C3SO 112.1(7) .
O2SO C4SO H4S4 109.2 .
C3SO C4SO H4S4 109.2 .
O2SO C4SO H4S5 109.2 .
C3SO C4SO H4S5 109.2 .
H4S4 C4SO H4S5 107.9 .
C4SO O2SO H2SO 109.5 .
F9SO C5SO F8SO 106.1(13) .
F9SO C5SO F7SO 108.7(12) .
F8SO C5SO F7SO 105.7(11) .
F9SO C5SO C6SO 115.1(12) .
F8SO C5SO C6SO 111.0(12) .
F7SO C5SO C6SO 109.7(12) .
O3SO C6SO C5SO 109.1(10) .
O3SO C6SO H6S1 109.9 .
C5SO C6SO H6S1 109.9 .
O3SO C6SO H6S2 109.9 .
C5SO C6SO H6S2 109.9 .
H6S1 C6SO H6S2 108.3 .
C6SO O3SO H3SO 109.5 .
F11S C7SO F10S 109.2(18) .
F11S C7SO F12S 102.5(18) .
F10S C7SO F12S 104(2) .
F11S C7SO C8SO 112(3) .
F10S C7SO C8SO 115.7(15) .
F12S C7SO C8SO 112.1(18) .
O4SO C8SO C7SO 106(2) .
O4SO C8SO H8S1 110.6 .
C7SO C8SO H8S1 110.6 .
O4SO C8SO H8S2 110.6 .
C7SO C8SO H8S2 110.6 .
H8S1 C8SO H8S2 108.8 .
C8SO O4SO H4SO 109.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1A C1B 1.395(8) .
C1A C1F 1.397(9) .
C1A C1N 1.523(8) .
C1B C1C 1.396(8) .
C1B H1B 0.93 .
C1C C1D 1.387(8) .
C1C C5Z 1.518(7) .
C1D C1E 1.397(8) .
C1D O1G 1.401(7) .
C1E C1F 1.404(9) .
C1E C1Z 1.517(9) .
C1F H1F 0.93 .
C1H O1G 1.454(8) .
C1H C1I 1.489(10) .
C1H H1H1 0.97 .
C1H H1H2 0.97 .
C1I O1L 1.216(9) .
C1I O1M 1.245(8) .
C1N C1O 1.527(10) .
C1N C1P 1.531(8) .
C1N C1Q 1.542(9) .
C1O H1O1 0.96 .
C1O H1O2 0.96 .
C1O H1O3 0.96 .
C1P H1P1 0.96 .
C1P H1P2 0.96 .
C1P H1P3 0.96 .
C1Q H1Q1 0.96 .
C1Q H1Q2 0.96 .
C1Q H1Q3 0.96 .
C1Z C2C 1.532(8) .
C1Z H1Z1 0.97 .
C1Z H1Z2 0.97 .
C2A C2F 1.366(9) .
C2A C2B 1.400(8) .
C2A C2R 1.518(9) .
C2B C2C 1.384(9) .
C2B H2B 0.93 .
C2C C2D 1.393(8) .
C2D O2G 1.381(7) .
C2D C2E 1.398(8) .
C2E C2F 1.408(9) .
C2E C2Z 1.507(8) .
C2F H2F 0.93 .
C2H C2I 1.407(12) .
C2H O2G 1.464(8) .
C2H H2H1 0.97 .
C2H H2H2 0.97 .
C2H H2H3 0.97 .
C2H H2H4 0.97 .
C2I O2M 1.270(11) .
C2I O2LA 1.282(5) .
C2I O2LB 1.287(5) .
C2N O2M 1.465(11) .
C2N C2Q 1.528(16) .
C2N C2QA 1.534(17) .
C2N C2OA 1.536(17) .
C2N C2PA 1.542(17) .
C2N C2O 1.542(17) .
C2N C2P 1.547(16) .
C2O H2O1 0.96 .
C2O H2O2 0.96 .
C2O H2O3 0.96 .
C2P H2P1 0.96 .
C2P H2P2 0.96 .
C2P H2P3 0.96 .
C2Q H2Q1 0.96 .
C2Q H2Q2 0.96 .
C2Q H2Q3 0.96 .
C2OA H2O4 0.96 .
C2OA H2O5 0.96 .
C2OA H2O6 0.96 .
C2PA H2P4 0.96 .
C2PA H2P5 0.96 .
C2PA H2P6 0.96 .
C2QA H2Q4 0.96 .
C2QA H2Q5 0.96 .
C2QA H2Q6 0.96 .
C2R C2U 1.495(12) .
C2R C2S 1.519(10) .
C2R C2T 1.571(12) .
C2S H2S1 0.96 .
C2S H2S2 0.96 .
C2S H2S3 0.96 .
C2T H2T1 0.96 .
C2T H2T2 0.96 .
C2T H2T3 0.96 .
C2U H2U1 0.96 .
C2U H2U2 0.96 .
C2U H2U3 0.96 .
C2Z C3E 1.504(9) .
C2Z H2Z1 0.97 .
C2Z H2Z2 0.97 .
C2Z H2Z3 0.97 .
C2Z H2Z4 0.97 .
C3A C3B 1.382(7) .
C3A C3F 1.388(8) .
C3A C3R 1.527(7) .
C3B C3C 1.404(7) .
C3B H3B 0.93 .
C3C C3D 1.365(8) .
C3C C3Z 1.538(8) .
C3D C3E 1.393(8) .
C3D O3G 1.407(7) .
C3E C3F 1.388(8) .
C3F H3F 0.93 .
C3H O3L 1.176(7) .
C3H O3M 1.321(7) .
C3H C3I 1.514(9) .
C3I O3G 1.415(6) .
C3I H3I1 0.97 .
C3I H3I2 0.97 .
O3M C3N 1.524(8) .
C3N C3Q 1.478(10) .
C3N C3P 1.480(12) .
C3N C3O 1.481(11) .
C3Q H3Q1 0.96 .
C3Q H3Q2 0.96 .
C3Q H3Q3 0.96 .
C3O H3O1 0.96 .
C3O H3O2 0.96 .
C3O H3O3 0.96 .
C3P H3P1 0.96 .
C3P H3P2 0.96 .
C3P H3P3 0.96 .
C3R C3U 1.505(9) .
C3R C3T 1.531(7) .
C3R C3S 1.551(7) .
C3S H3S1 0.96 .
C3S H3S2 0.96 .
C3S H3S3 0.96 .
C3T H3T1 0.96 .
C3T H3T2 0.96 .
C3T H3T3 0.96 .
C3U H3U1 0.96 .
C3U H3U2 0.96 .
C3U H3U3 0.96 .
C3Z C4E 1.511(8) .
C3Z H3Z1 0.97 .
C3Z H3Z2 0.97 .
C4A C4B 1.389(8) .
C4A C4F 1.412(8) .
C4A C4R 1.515(9) .
C4B C4C 1.385(8) .
C4B H4B 0.93 .
C4C C4D 1.392(7) .
C4C C4Z 1.514(7) .
C4D O4G 1.385(7) .
C4D C4E 1.419(7) .
C4E C4F 1.366(9) .
C4F H4F 0.93 .
C4H O4G 1.448(6) .
C4H C4I 1.507(8) .
C4H H4H1 0.97 .
C4H H4H2 0.97 .
C4I O4L 1.216(7) .
C4I O4M 1.321(7) .
C4N C4O 1.455(11) .
C4N C4Q 1.505(11) .
C4N O4M 1.510(8) .
C4N C4P 1.522(10) .
C4O H4O1 0.96 .
C4O H4O2 0.96 .
C4O H4O3 0.96 .
C4P H4P1 0.96 .
C4P H4P2 0.96 .
C4P H4P3 0.96 .
C4Q H4Q1 0.96 .
C4Q H4Q2 0.96 .
C4Q H4Q3 0.96 .
C4R C4U 1.519(9) .
C4R C4S 1.526(9) .
C4R C4T 1.530(10) .
C4S H4S1 0.96 .
C4S H4S2 0.96 .
C4S H4S3 0.96 .
C4T H4T1 0.96 .
C4T H4T2 0.96 .
C4T H4T3 0.96 .
C4U H4U1 0.96 .
C4U H4U2 0.96 .
C4U H4U3 0.96 .
C4Z C5C 1.534(7) .
C4Z H4Z1 0.97 .
C4Z H4Z2 0.97 .
C5A C5B 1.394(7) .
C5A C5F 1.395(9) .
C5A C5R 1.520(9) .
C5B C5C 1.391(8) .
C5B H5B 0.93 .
C5C C5D 1.376(9) .
C5D O5G 1.383(7) .
C5D C5E 1.418(7) .
C5E C5F 1.383(8) .
C5E C5Z 1.519(8) .
C5F H5F 0.93 .
C5H O5G 1.429(7) .
C5H C5I 1.480(9) .
C5H H5H1 0.97 .
C5H H5H2 0.97 .
C5I O5L 1.214(7) .
C5I O5M 1.325(7) .
C5N O5M 1.491(8) .
C5N C5P 1.505(10) .
C5N C5Q 1.522(9) .
C5N C5O 1.523(9) .
C5O H5O1 0.96 .
C5O H5O2 0.96 .
C5O H5O3 0.96 .
C5P H5P1 0.96 .
C5P H5P2 0.96 .
C5P H5P3 0.96 .
C5Q H5Q1 0.96 .
C5Q H5Q2 0.96 .
C5Q H5Q3 0.96 .
C5R C5U 1.535(10) .
C5R C5T 1.539(9) .
C5R C5S 1.549(8) .
C5S H5S1 0.96 .
C5S H5S2 0.96 .
C5S H5S3 0.96 .
C5T H5T1 0.96 .
C5T H5T2 0.96 .
C5T H5T3 0.96 .
C5U H5U1 0.96 .
C5U H5U2 0.96 .
C5U H5U3 0.96 .
C5Z H5Z1 0.97 .
C5Z H5Z2 0.97 .
C6B C6C 1.498(8) .
C6B N6A 1.508(6) .
C6B H6B1 0.97 .
C6B H6B2 0.97 .
C6C C6D 1.523(7) .
C6C H6C1 0.97 .
C6C H6C2 0.97 .
C6D C6E 1.500(8) .
C6D H6D1 0.97 .
C6D H6D2 0.97 .
C6E C6F 1.520(8) .
C6E H6E1 0.97 .
C6E H6E2 0.97 .
C6F C6G 1.520(8) .
C6F H6F1 0.97 .
C6F H6F2 0.97 .
C6G C6G 1.513(11) 3_665
C6G H6G1 0.97 .
C6G H6G2 0.97 .
N6A H6A1 0.89 .
N6A H6A2 0.89 .
N6A H6A3 0.89 .
F1SO C1SO 1.313(10) .
F2SO C1SO 1.326(10) .
F3SO C1SO 1.372(10) .
C1SO C2SO 1.475(13) .
C2SO O1SO 1.413(10) .
C2SO H2S4 0.97 .
C2SO H2S5 0.97 .
O1SO H1SO 0.82 .
F4SO C3SO 1.322(11) .
F5SO C3SO 1.348(11) .
F6SO C3SO 1.288(10) .
C3SO C4SO 1.462(12) .
C4SO O2SO 1.354(11) .
C4SO H4S4 0.97 .
C4SO H4S5 0.97 .
O2SO H2SO 0.82 .
F7SO C5SO 1.363(15) .
F8SO C5SO 1.323(15) .
F9SO C5SO 1.313(16) .
C5SO C6SO 1.489(19) .
C6SO O3SO 1.388(13) .
C6SO H6S1 0.97 .
C6SO H6S2 0.97 .
O3SO H3SO 0.82 .
F10S C7SO 1.294(19) .
F11S C7SO 1.27(3) .
F12S C7SO 1.40(3) .
C7SO C8SO 1.483(16) .
C8SO O4SO 1.47(3) .
C8SO H8S1 0.97 .
C8SO H8S2 0.97 .
O4SO H4SO 0.82 .
