#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:28:49 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179665 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/18/4511831.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_4511831
loop_
_publ_author_name
'Klien, Henrik'
'Seichter, Wilhelm'
'Weber, Edwin'
_publ_section_title
;
 Versatility in Complexation of Aprotic Guest Molecules by Terphenyl-Based
 Bisfluorenol Hosts. Structural Modes in the Crystalline Inclusions and of
 a Guest-Free Host Compound
;
_journal_issue                   9
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              4371
_journal_paper_doi               10.1021/cg500497g
_journal_volume                  14
_journal_year                    2014
_chemical_formula_moiety         'C60 H62 O2, C3 H7 N O'
_chemical_formula_sum            'C63 H69 N O3'
_chemical_formula_weight         888.19
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 120.515(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   26.9959(12)
_cell_length_b                   24.2344(11)
_cell_length_c                   18.7233(8)
_cell_measurement_reflns_used    9974
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.41
_cell_measurement_theta_min      2.29
_cell_volume                     10552.8(8)
_computing_cell_refinement       'SAINT-NT (Sheldrick, 2008)'
_computing_data_collection       'Kappa APEX 2 (Bruker-AXS)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEP-3 (Farrugia)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0346
_diffrn_reflns_av_sigmaI/netI    0.0343
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            63757
_diffrn_reflns_theta_full        29.10
_diffrn_reflns_theta_max         29.10
_diffrn_reflns_theta_min         1.21
_diffrn_standards_decay_%        <1%
_exptl_absorpt_coefficient_mu    0.067
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.118
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3824
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.560
_refine_diff_density_min         -0.336
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     647
_refine_ls_number_reflns         14165
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0780
_refine_ls_R_factor_gt           0.0487
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0841P)²+6.6336P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1288
_refine_ls_wR_factor_ref         0.1600
_reflns_number_gt                10234
_reflns_number_total             14165
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg500497g_si_007.cif
_cod_data_source_block           klien_12_0m
_cod_depositor_comments
'Adding full bibliography for 4511830--4511839.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4511831
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.22115(4) 0.08914(4) 0.81818(6) 0.0182(2) Uani 1 1 d . A 1
H1 H 0.2367 0.0598 0.8436 0.027 Uiso 1 1 calc R A 1
C1 C 0.12896(5) 0.04371(5) 0.75219(8) 0.0154(2) Uani 1 1 d . A 1
C2 C 0.13474(6) -0.01116(6) 0.77399(8) 0.0173(3) Uani 1 1 d . A 1
H2 H 0.1625 -0.0221 0.8287 0.021 Uiso 1 1 calc R A 1
C3 C 0.09981(6) -0.05090(6) 0.71564(8) 0.0208(3) Uani 1 1 d . A 1
C4 C 0.05952(7) -0.03300(6) 0.63588(9) 0.0260(3) Uani 1 1 d . A 1
H4 H 0.0355 -0.0595 0.5957 0.031 Uiso 1 1 calc R A 1
C5 C 0.05348(6) 0.02257(6) 0.61358(8) 0.0238(3) Uani 1 1 d . A 1
H5 H 0.0256 0.0338 0.5591 0.029 Uiso 1 1 calc R A 1
C6 C 0.08854(6) 0.06106(6) 0.67177(8) 0.0167(3) Uani 1 1 d . A 1
C7 C 0.09191(6) 0.12126(5) 0.66758(8) 0.0160(2) Uani 1 1 d . A 1
C8 C 0.06137(6) 0.15900(6) 0.60442(8) 0.0194(3) Uani 1 1 d . A 1
H8 H 0.0321 0.1469 0.5513 0.023 Uiso 1 1 calc R A 1
C9 C 0.07420(6) 0.21495(6) 0.62001(8) 0.0203(3) Uani 1 1 d . A 1
H9 H 0.0533 0.2407 0.5766 0.024 Uiso 1 1 calc R A 1
C10 C 0.11690(6) 0.23450(6) 0.69756(8) 0.0189(3) Uani 1 1 d . A 1
C11 C 0.14758(6) 0.19552(6) 0.76043(8) 0.0177(3) Uani 1 1 d . A 1
H11 H 0.1770 0.2074 0.8137 0.021 Uiso 1 1 calc R A 1
C12 C 0.13516(5) 0.14039(5) 0.74516(7) 0.0152(2) Uani 1 1 d . A 1
C13 C 0.16422(5) 0.09258(5) 0.80486(7) 0.0141(2) Uani 1 1 d . A 1
C14 C 0.16563(6) 0.10049(5) 0.88713(7) 0.0158(2) Uani 1 1 d . A 1
C15 C 0.21860(6) 0.10927(6) 0.95934(8) 0.0204(3) Uani 1 1 d . A 1
H15 H 0.2528 0.1087 0.9566 0.024 Uiso 1 1 calc R A 1
C16 C 0.22232(7) 0.11879(7) 1.03493(8) 0.0274(3) Uani 1 1 d . A 1
H16 H 0.2587 0.1255 1.0829 0.033 Uiso 1 1 calc R A 1
C17 C 0.17340(7) 0.11861(7) 1.04061(9) 0.0310(4) Uani 1 1 d . A 1
H17 H 0.1759 0.1240 1.0926 0.037 Uiso 1 1 calc R A 1
C18 C 0.12049(7) 0.11040(7) 0.96959(9) 0.0274(3) Uani 1 1 d . A 1
H18 H 0.0868 0.1103 0.9735 0.033 Uiso 1 1 calc R A 1
C19 C 0.11546(6) 0.10223(6) 0.89219(8) 0.0183(3) Uani 1 1 d . A 1
C20 C 0.05624(6) 0.09986(6) 0.81818(8) 0.0177(3) Uani 1 1 d . A 1
C21 C 0.02761(6) 0.05055(6) 0.78419(9) 0.0216(3) Uani 1 1 d . . 1
H21 H 0.0460 0.0165 0.8080 0.026 Uiso 1 1 calc R . 1
C22 C 0.02783(6) 0.14941(6) 0.78365(8) 0.0195(3) Uani 1 1 d . . 1
H22 H 0.0468 0.1835 0.8064 0.023 Uiso 1 1 calc R . 1
C23 C 0.10659(7) -0.11149(6) 0.74255(9) 0.0255(3) Uani 1 1 d . A 1
C24 C 0.16836(8) -0.13035(7) 0.77302(11) 0.0324(4) Uani 1 1 d . A 1
H24A H 0.1772 -0.1252 0.7287 0.049 Uiso 1 1 calc R A 1
H24B H 0.1723 -0.1694 0.7883 0.049 Uiso 1 1 calc R A 1
H24C H 0.1951 -0.1084 0.8215 0.049 Uiso 1 1 calc R A 1
C25 C 0.06527(9) -0.14963(7) 0.67178(12) 0.0431(5) Uani 1 1 d . A 1
H25A H 0.0732 -0.1474 0.6263 0.065 Uiso 1 1 calc R A 1
H25B H 0.0255 -0.1382 0.6519 0.065 Uiso 1 1 calc R A 1
H25C H 0.0707 -0.1877 0.6920 0.065 Uiso 1 1 calc R A 1
C26 C 0.09400(8) -0.11651(7) 0.81347(11) 0.0343(4) Uani 1 1 d . A 1
H26A H 0.0969 -0.1553 0.8301 0.051 Uiso 1 1 calc R A 1
H26B H 0.0551 -0.1029 0.7948 0.051 Uiso 1 1 calc R A 1
H26C H 0.1219 -0.0945 0.8608 0.051 Uiso 1 1 calc R A 1
C27 C 0.12964(7) 0.29587(6) 0.71694(9) 0.0238(3) Uani 1 1 d . A 1
C28 C 0.09357(7) 0.33250(6) 0.64146(9) 0.0287(3) Uani 1 1 d . A 1
H28A H 0.1011 0.3226 0.5971 0.043 Uiso 1 1 calc R A 1
H28B H 0.1038 0.3713 0.6568 0.043 Uiso 1 1 calc R A 1
H28C H 0.0527 0.3271 0.6221 0.043 Uiso 1 1 calc R A 1
C29 C 0.19347(7) 0.30734(7) 0.74873(10) 0.0310(4) Uani 1 1 d . A 1
H29A H 0.2172 0.2865 0.7999 0.047 Uiso 1 1 calc R A 1
H29B H 0.2011 0.3469 0.7599 0.047 Uiso 1 1 calc R A 1
H29C H 0.2028 0.2960 0.7067 0.047 Uiso 1 1 calc R A 1
C30 C 0.11591(9) 0.31192(7) 0.78446(11) 0.0374(4) Uani 1 1 d . A 1
H30A H 0.0756 0.3034 0.7654 0.056 Uiso 1 1 calc R A 1
H30B H 0.1226 0.3515 0.7959 0.056 Uiso 1 1 calc R A 1
H30C H 0.1408 0.2911 0.8352 0.056 Uiso 1 1 calc R A 1
O1A O 0.22773(4) 0.49351(4) 0.59502(6) 0.01748(19) Uani 1 1 d . B 1
H1A H 0.2332 0.4820 0.5572 0.026 Uiso 1 1 calc R B 1
C1A C 0.14006(5) 0.44489(6) 0.50112(8) 0.0171(3) Uani 1 1 d . B 1
C2A C 0.15119(6) 0.38885(6) 0.50794(9) 0.0216(3) Uani 1 1 d . B 1
H2A H 0.1777 0.3733 0.5602 0.026 Uiso 1 1 calc R B 1
C3A C 0.12314(7) 0.35500(7) 0.43736(10) 0.0287(3) Uani 1 1 d . B 1
C4A C 0.08463(7) 0.38009(8) 0.36208(10) 0.0341(4) Uani 1 1 d . B 1
H4A H 0.0651 0.3577 0.3139 0.041 Uiso 1 1 calc R B 1
C5A C 0.07366(7) 0.43620(8) 0.35470(9) 0.0303(4) Uani 1 1 d . B 1
H5A H 0.0474 0.4519 0.3024 0.036 Uiso 1 1 calc R B 1
C6A C 0.10166(6) 0.46940(6) 0.42512(8) 0.0213(3) Uani 1 1 d . B 1
C7A C 0.09856(6) 0.52866(6) 0.43724(8) 0.0206(3) Uani 1 1 d . B 1
C8A C 0.06603(6) 0.57064(7) 0.38357(9) 0.0281(3) Uani 1 1 d . B 1
H8A H 0.0400 0.5630 0.3267 0.034 Uiso 1 1 calc R B 1
C9A C 0.07188(7) 0.62376(7) 0.41393(10) 0.0303(4) Uani 1 1 d . B 1
H9A H 0.0495 0.6524 0.3768 0.036 Uiso 1 1 calc R B 1
C10A C 0.10953(6) 0.63690(6) 0.49712(10) 0.0256(3) Uani 1 1 d . B 1
C11A C 0.14203(6) 0.59386(6) 0.55110(9) 0.0194(3) Uani 1 1 d . B 1
H11A H 0.1679 0.6013 0.6081 0.023 Uiso 1 1 calc R B 1
C12A C 0.13626(5) 0.54101(6) 0.52114(8) 0.0160(2) Uani 1 1 d . B 1
C13A C 0.16800(5) 0.48918(5) 0.56864(7) 0.0141(2) Uani 1 1 d . B 1
C14A C 0.16418(5) 0.48039(5) 0.64671(7) 0.0137(2) Uani 1 1 d . B 1
C15A C 0.21507(6) 0.47297(5) 0.72284(8) 0.0173(3) Uani 1 1 d . B 1
H15A H 0.2506 0.4705 0.7241 0.021 Uiso 1 1 calc R B 1
C16A C 0.21456(6) 0.46914(6) 0.79634(8) 0.0215(3) Uani 1 1 d . B 1
H16A H 0.2496 0.4643 0.8473 0.026 Uiso 1 1 calc R B 1
C17A C 0.16341(6) 0.47232(6) 0.79599(8) 0.0230(3) Uani 1 1 d . B 1
H17A H 0.1630 0.4697 0.8463 0.028 Uiso 1 1 calc R B 1
C18A C 0.11262(6) 0.47943(6) 0.72104(8) 0.0199(3) Uani 1 1 d . B 1
H18A H 0.0773 0.4816 0.7206 0.024 Uiso 1 1 calc R B 1
C19A C 0.11204(5) 0.48347(5) 0.64610(7) 0.0148(2) Uani 1 1 d . B 1
C20A C 0.05487(5) 0.49175(5) 0.56952(7) 0.0143(2) Uani 1 1 d . B 1
C21A C 0.02776(5) 0.44981(5) 0.51155(8) 0.0157(2) Uani 1 1 d . . 1
H21A H 0.0464 0.4152 0.5193 0.019 Uiso 1 1 calc R . 1
C22A C 0.02634(5) 0.54180(5) 0.55745(8) 0.0158(2) Uani 1 1 d . . 1
H22A H 0.0441 0.5706 0.5969 0.019 Uiso 1 1 calc R . 1
C23A C 0.13338(9) 0.29247(7) 0.43990(12) 0.0392(4) Uani 1 1 d . B 1
C24A C 0.07615(10) 0.26248(9) 0.41285(13) 0.0494(5) Uani 1 1 d . B 1
H24D H 0.0617 0.2731 0.4495 0.074 Uiso 1 1 calc R B 1
H24E H 0.0824 0.2225 0.4162 0.074 Uiso 1 1 calc R B 1
H24F H 0.0479 0.2727 0.3557 0.074 Uiso 1 1 calc R B 1
C25A C 0.15418(11) 0.27792(9) 0.37925(15) 0.0550(6) Uani 1 1 d . B 1
H25D H 0.1252 0.2895 0.3231 0.082 Uiso 1 1 calc R B 1
H25E H 0.1601 0.2380 0.3799 0.082 Uiso 1 1 calc R B 1
H25F H 0.1905 0.2970 0.3961 0.082 Uiso 1 1 calc R B 1
C26A C 0.17828(10) 0.27206(8) 0.52568(14) 0.0497(5) Uani 1 1 d . B 1
H26D H 0.2145 0.2918 0.5444 0.075 Uiso 1 1 calc R B 1
H26E H 0.1845 0.2324 0.5233 0.075 Uiso 1 1 calc R B 1
H26F H 0.1648 0.2788 0.5646 0.075 Uiso 1 1 calc R B 1
C27A C 0.11584(8) 0.69509(7) 0.53162(12) 0.0357(4) Uani 1 1 d . B 1
C28A C 0.09227(13) 0.69502(9) 0.59078(16) 0.0626(7) Uani 1 1 d . B 1
H28D H 0.1144 0.6690 0.6361 0.094 Uiso 1 1 calc R B 1
H28E H 0.0518 0.6839 0.5605 0.094 Uiso 1 1 calc R B 1
H28F H 0.0956 0.7322 0.6135 0.094 Uiso 1 1 calc R B 1
C29A C 0.17828(9) 0.71246(8) 0.57561(18) 0.0658(8) Uani 1 1 d . B 1
H29D H 0.2014 0.6858 0.6194 0.099 Uiso 1 1 calc R B 1
H29E H 0.1822 0.7491 0.6001 0.099 Uiso 1 1 calc R B 1
H29F H 0.1916 0.7137 0.5358 0.099 Uiso 1 1 calc R B 1
C30A C 0.08119(9) 0.73764(8) 0.46294(15) 0.0502(5) Uani 1 1 d . B 1
H30D H 0.0853 0.7742 0.4878 0.075 Uiso 1 1 calc R B 1
H30E H 0.0405 0.7271 0.4328 0.075 Uiso 1 1 calc R B 1
H30F H 0.0957 0.7388 0.4244 0.075 Uiso 1 1 calc R B 1
O1B O 0.2286(6) 0.0486(7) 0.4936(7) 0.0403(17) Uani 0.564(10) 1 d PD C 1
N1B N 0.2372(3) 0.0929(3) 0.6074(4) 0.0371(11) Uani 0.564(10) 1 d P C 1
C1B C 0.25470(9) 0.07175(8) 0.56116(11) 0.0393(4) Uani 0.564(10) 1 d PD C 1
H1B H 0.2950 0.0745 0.5832 0.047 Uiso 0.564(10) 1 calc PR C 1
C2B C 0.2724(3) 0.1180(3) 0.6885(4) 0.0561(16) Uani 0.564(10) 1 d P C 1
H2B1 H 0.3130 0.1158 0.7045 0.084 Uiso 0.564(10) 1 calc PR C 1
H2B2 H 0.2666 0.0983 0.7293 0.084 Uiso 0.564(10) 1 calc PR C 1
H2B3 H 0.2614 0.1568 0.6862 0.084 Uiso 0.564(10) 1 calc PR C 1
C3B C 0.1765(3) 0.0844(5) 0.5799(5) 0.081(3) Uani 0.564(10) 1 d P C 1
H3B1 H 0.1574 0.0664 0.5255 0.121 Uiso 0.564(10) 1 calc PR C 1
H3B2 H 0.1582 0.1201 0.5757 0.121 Uiso 0.564(10) 1 calc PR C 1
H3B3 H 0.1732 0.0610 0.6200 0.121 Uiso 0.564(10) 1 calc PR C 1
O1BA O 0.2371(8) 0.0390(9) 0.5022(9) 0.0403(17) Uani 0.436(10) 1 d PD C 2
N1BA N 0.2148(4) 0.0850(4) 0.5879(5) 0.0395(16) Uani 0.436(10) 1 d P C 2
C1BA C 0.25470(9) 0.07175(8) 0.56116(11) 0.0393(4) Uani 0.436(10) 1 d PD C 2
H1BA H 0.2923 0.0871 0.5870 0.047 Uiso 0.436(10) 1 calc PR C 2
C2BA C 0.2374(6) 0.1207(4) 0.6595(7) 0.075(3) Uani 0.436(10) 1 d P C 2
H2B4 H 0.2145 0.1546 0.6449 0.113 Uiso 0.436(10) 1 calc PR C 2
H2B5 H 0.2775 0.1300 0.6778 0.113 Uiso 0.436(10) 1 calc PR C 2
H2B6 H 0.2356 0.1018 0.7044 0.113 Uiso 0.436(10) 1 calc PR C 2
C3BA C 0.1588(5) 0.0596(6) 0.5564(7) 0.081(3) Uani 0.436(10) 1 d P C 2
H3B4 H 0.1574 0.0410 0.6017 0.121 Uiso 0.436(10) 1 calc PR C 2
H3B5 H 0.1522 0.0327 0.5134 0.121 Uiso 0.436(10) 1 calc PR C 2
H3B6 H 0.1289 0.0882 0.5327 0.121 Uiso 0.436(10) 1 calc PR C 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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
C2 C1 C6 121.15(12) .
C2 C1 C13 128.22(11) .
C6 C1 C13 110.57(11) .
C1 C2 C3 120.17(12) .
C1 C2 H2 119.9 .
C3 C2 H2 119.9 .
C4 C3 C2 118.06(13) .
C4 C3 C23 123.16(13) .
C2 C3 C23 118.77(12) .
C5 C4 C3 121.93(13) .
C5 C4 H4 119.0 .
C3 C4 H4 119.0 .
C6 C5 C4 119.15(12) .
C6 C5 H5 120.4 .
C4 C5 H5 120.4 .
C5 C6 C1 119.52(12) .
C5 C6 C7 131.80(12) .
C1 C6 C7 108.67(11) .
C8 C7 C12 119.14(12) .
C8 C7 C6 132.48(12) .
C12 C7 C6 108.38(11) .
C7 C8 C9 119.09(12) .
C7 C8 H8 120.5 .
C9 C8 H8 120.5 .
C8 C9 C10 122.18(12) .
C8 C9 H9 118.9 .
C10 C9 H9 118.9 .
C9 C10 C11 117.76(13) .
C9 C10 C27 122.89(12) .
C11 C10 C27 119.31(12) .
C12 C11 C10 120.17(12) .
C12 C11 H11 119.9 .
C10 C11 H11 119.9 .
C11 C12 C7 121.65(12) .
C11 C12 C13 127.44(11) .
C7 C12 C13 110.90(11) .
O1 C13 C12 106.27(10) .
O1 C13 C1 109.29(10) .
C12 C13 C1 101.32(10) .
O1 C13 C14 110.86(10) .
C12 C13 C14 112.54(10) .
C1 C13 C14 115.81(10) .
C15 C14 C19 118.54(12) .
C15 C14 C13 118.81(12) .
C19 C14 C13 122.56(11) .
C16 C15 C14 121.39(14) .
C16 C15 H15 119.3 .
C14 C15 H15 119.3 .
C17 C16 C15 120.19(13) .
C17 C16 H16 119.9 .
C15 C16 H16 119.9 .
C16 C17 C18 119.21(13) .
C16 C17 H17 120.4 .
C18 C17 H17 120.4 .
C17 C18 C19 121.66(14) .
C17 C18 H18 119.2 .
C19 C18 H18 119.2 .
C18 C19 C14 118.94(12) .
C18 C19 C20 117.49(12) .
C14 C19 C20 123.41(11) .
C21 C20 C22 118.75(12) .
C21 C20 C19 122.86(12) .
C22 C20 C19 118.35(12) .
C21 C21 C20 120.67(8) 2_556
C21 C21 H21 119.7 2_556
C20 C21 H21 119.7 .
C22 C22 C20 120.56(8) 2_556
C22 C22 H22 119.7 2_556
C20 C22 H22 119.7 .
C24 C23 C3 109.49(12) .
C24 C23 C26 109.37(13) .
C3 C23 C26 108.58(13) .
C24 C23 C25 108.56(14) .
C3 C23 C25 112.35(13) .
C26 C23 C25 108.45(14) .
C10 C27 C28 112.63(12) .
C10 C27 C29 109.94(12) .
C28 C27 C29 108.41(13) .
C10 C27 C30 108.81(12) .
C28 C27 C30 107.88(13) .
C29 C27 C30 109.09(14) .
C2A C1A C6A 121.69(12) .
C2A C1A C13A 128.21(12) .
C6A C1A C13A 109.99(12) .
C1A C2A C3A 119.88(14) .
C1A C2A H2A 120.1 .
C3A C2A H2A 120.1 .
C4A C3A C2A 117.67(15) .
C4A C3A C23A 119.39(14) .
C2A C3A C23A 122.93(16) .
C5A C4A C3A 122.74(14) .
C5A C4A H4A 118.6 .
C3A C4A H4A 118.6 .
C4A C5A C6A 119.13(15) .
C4A C5A H5A 120.4 .
C6A C5A H5A 120.4 .
C5A C6A C1A 118.89(14) .
C5A C6A C7A 131.81(14) .
C1A C6A C7A 109.29(12) .
C8A C7A C12A 119.18(14) .
C8A C7A C6A 132.33(13) .
C12A C7A C6A 108.48(12) .
C9A C8A C7A 119.15(14) .
C9A C8A H8A 120.4 .
C7A C8A H8A 120.4 .
C8A C9A C10A 122.46(14) .
C8A C9A H9A 118.8 .
C10A C9A H9A 118.8 .
C9A C10A C11A 117.84(14) .
C9A C10A C27A 123.01(14) .
C11A C10A C27A 119.14(14) .
C12A C11A C10A 119.84(13) .
C12A C11A H11A 120.1 .
C10A C11A H11A 120.1 .
C11A C12A C7A 121.52(13) .
C11A C12A C13A 127.96(12) .
C7A C12A C13A 110.51(12) .
O1A C13A C12A 109.97(10) .
O1A C13A C14A 106.92(10) .
C12A C13A C14A 112.38(10) .
O1A C13A C1A 109.41(10) .
C12A C13A C1A 101.54(10) .
C14A C13A C1A 116.51(10) .
C15A C14A C19A 118.45(11) .
C15A C14A C13A 118.85(11) .
C19A C14A C13A 122.54(11) .
C16A C15A C14A 121.32(13) .
C16A C15A H15A 119.3 .
C14A C15A H15A 119.3 .
C17A C16A C15A 120.39(12) .
C17A C16A H16A 119.8 .
C15A C16A H16A 119.8 .
C16A C17A C18A 118.96(12) .
C16A C17A H17A 120.5 .
C18A C17A H17A 120.5 .
C17A C18A C19A 121.70(13) .
C17A C18A H18A 119.2 .
C19A C18A H18A 119.2 .
C18A C19A C14A 119.18(11) .
C18A C19A C20A 116.89(11) .
C14A C19A C20A 123.92(11) .
C22A C20A C21A 118.73(11) .
C22A C20A C19A 119.32(11) .
C21A C20A C19A 121.86(11) .
C22A C21A C20A 120.43(12) 5_566
C22A C21A H21A 119.8 5_566
C20A C21A H21A 119.8 .
C21A C22A C20A 120.83(12) 5_566
C21A C22A H22A 119.6 5_566
C20A C22A H22A 119.6 .
C26A C23A C3A 112.80(14) .
C26A C23A C25A 108.08(18) .
C3A C23A C25A 109.26(15) .
C26A C23A C24A 108.75(17) .
C3A C23A C24A 108.67(16) .
C25A C23A C24A 109.22(15) .
C29A C27A C10A 110.01(15) .
C29A C27A C28A 111.3(2) .
C10A C27A C28A 107.90(15) .
C29A C27A C30A 107.76(16) .
C10A C27A C30A 112.08(16) .
C28A C27A C30A 107.77(17) .
C1B N1B C2B 127.1(4) .
C1B N1B C3B 115.8(4) .
C2B N1B C3B 116.6(5) .
O1B C1B N1B 131.4(8) .
O1B C1B H1B 114.3 .
N1B C1B H1B 114.3 .
C2BA N1BA C3BA 119.6(7) .
N1BA C2BA H2B4 109.5 .
N1BA C2BA H2B5 109.5 .
H2B4 C2BA H2B5 109.5 .
N1BA C2BA H2B6 109.5 .
H2B4 C2BA H2B6 109.5 .
H2B5 C2BA H2B6 109.5 .
N1BA C3BA H3B4 109.5 .
N1BA C3BA H3B5 109.5 .
H3B4 C3BA H3B5 109.5 .
N1BA C3BA H3B6 109.5 .
H3B4 C3BA H3B6 109.5 .
H3B5 C3BA H3B6 109.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C13 1.4289(15) .
O1 H1 0.8400 .
C1 C2 1.3765(19) .
C1 C6 1.4023(17) .
C1 C13 1.5257(18) .
C2 C3 1.4015(19) .
C2 H2 0.9500 .
C3 C4 1.3971(19) .
C3 C23 1.533(2) .
C4 C5 1.395(2) .
C4 H4 0.9500 .
C5 C6 1.3804(19) .
C5 H5 0.9500 .
C6 C7 1.4664(19) .
C7 C8 1.3873(18) .
C7 C12 1.4019(17) .
C8 C9 1.393(2) .
C8 H8 0.9500 .
C9 C10 1.4007(19) .
C9 H9 0.9500 .
C10 C11 1.4050(18) .
C10 C27 1.528(2) .
C11 C12 1.3718(19) .
C11 H11 0.9500 .
C12 C13 1.5222(17) .
C13 C14 1.5335(17) .
C14 C15 1.3982(18) .
C14 C19 1.4055(19) .
C15 C16 1.3862(19) .
C15 H15 0.9500 .
C16 C17 1.378(2) .
C16 H16 0.9500 .
C17 C18 1.385(2) .
C17 H17 0.9500 .
C18 C19 1.3993(18) .
C18 H18 0.9500 .
C19 C20 1.4930(18) .
C20 C21 1.390(2) .
C20 C22 1.3945(19) .
C21 C21 1.387(3) 2_556
C21 H21 0.9500 .
C22 C22 1.387(3) 2_556
C22 H22 0.9500 .
C23 C24 1.533(2) .
C23 C26 1.534(2) .
C23 C25 1.534(2) .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 C28 1.528(2) .
C27 C29 1.536(2) .
C27 C30 1.537(2) .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
O1A C13A 1.4307(15) .
O1A H1A 0.8400 .
C1A C2A 1.383(2) .
C1A C6A 1.3980(19) .
C1A C13A 1.5333(17) .
C2A C3A 1.4059(19) .
C2A H2A 0.9500 .
C3A C4A 1.396(2) .
C3A C23A 1.537(2) .
C4A C5A 1.384(3) .
C4A H4A 0.9500 .
C5A C6A 1.3945(19) .
C5A H5A 0.9500 .
C6A C7A 1.463(2) .
C7A C8A 1.386(2) .
C7A C12A 1.4033(18) .
C8A C9A 1.383(2) .
C8A H8A 0.9500 .
C9A C10A 1.397(2) .
C9A H9A 0.9500 .
C10A C11A 1.4067(19) .
C10A C27A 1.524(2) .
C11A C12A 1.3750(19) .
C11A H11A 0.9500 .
C12A C13A 1.5261(18) .
C13A C14A 1.5316(17) .
C14A C15A 1.4010(17) .
C14A C19A 1.4037(18) .
C15A C16A 1.3862(18) .
C15A H15A 0.9500 .
C16A C17A 1.380(2) .
C16A H16A 0.9500 .
C17A C18A 1.3874(19) .
C17A H17A 0.9500 .
C18A C19A 1.3987(17) .
C18A H18A 0.9500 .
C19A C20A 1.4935(17) .
C20A C22A 1.3925(18) .
C20A C21A 1.3930(18) .
C21A C22A 1.3881(17) 5_566
C21A H21A 0.9500 .
C22A C21A 1.3881(17) 5_566
C22A H22A 0.9500 .
C23A C26A 1.522(3) .
C23A C25A 1.542(2) .
C23A C24A 1.542(3) .
C24A H24D 0.9800 .
C24A H24E 0.9800 .
C24A H24F 0.9800 .
C25A H25D 0.9800 .
C25A H25E 0.9800 .
C25A H25F 0.9800 .
C26A H26D 0.9800 .
C26A H26E 0.9800 .
C26A H26F 0.9800 .
C27A C29A 1.512(3) .
C27A C28A 1.532(3) .
C27A C30A 1.540(2) .
C28A H28D 0.9800 .
C28A H28E 0.9800 .
C28A H28F 0.9800 .
C29A H29D 0.9800 .
C29A H29E 0.9800 .
C29A H29F 0.9800 .
C30A H30D 0.9800 .
C30A H30E 0.9800 .
C30A H30F 0.9800 .
O1B C1B 1.227(7) .
N1B C1B 1.285(7) .
N1B C2B 1.452(7) .
N1B C3B 1.462(7) .
C1B H1B 0.9500 .
C2B H2B1 0.9800 .
C2B H2B2 0.9800 .
C2B H2B3 0.9800 .
C3B H3B1 0.9800 .
C3B H3B2 0.9800 .
C3B H3B3 0.9800 .
N1BA C2BA 1.446(11) .
N1BA C3BA 1.450(11) .
C2BA H2B4 0.9800 .
C2BA H2B5 0.9800 .
C2BA H2B6 0.9800 .
C3BA H3B4 0.9800 .
C3BA H3B5 0.9800 .
C3BA H3B6 0.9800 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_4
C6 C1 C2 C3 -0.2(2) .
C13 C1 C2 C3 -177.07(13) .
C1 C2 C3 C4 -0.1(2) .
C1 C2 C3 C23 -178.79(13) .
C2 C3 C4 C5 0.0(2) .
C23 C3 C4 C5 178.64(15) .
C3 C4 C5 C6 0.4(2) .
C4 C5 C6 C1 -0.7(2) .
C4 C5 C6 C7 -179.03(15) .
C2 C1 C6 C5 0.7(2) .
C13 C1 C6 C5 178.01(12) .
C2 C1 C6 C7 179.32(12) .
C13 C1 C6 C7 -3.34(15) .
C5 C6 C7 C8 -0.1(3) .
C1 C6 C7 C8 -178.51(14) .
C5 C6 C7 C12 179.47(15) .
C1 C6 C7 C12 1.05(15) .
C12 C7 C8 C9 -0.5(2) .
C6 C7 C8 C9 179.02(14) .
C7 C8 C9 C10 -0.2(2) .
C8 C9 C10 C11 0.6(2) .
C8 C9 C10 C27 -177.06(13) .
C9 C10 C11 C12 -0.4(2) .
C27 C10 C11 C12 177.39(13) .
C10 C11 C12 C7 -0.3(2) .
C10 C11 C12 C13 179.07(12) .
C8 C7 C12 C11 0.7(2) .
C6 C7 C12 C11 -178.88(12) .
C8 C7 C12 C13 -178.71(12) .
C6 C7 C12 C13 1.67(15) .
C11 C12 C13 O1 -68.67(16) .
C7 C12 C13 O1 110.74(12) .
C11 C12 C13 C1 177.17(13) .
C7 C12 C13 C1 -3.42(13) .
C11 C12 C13 C14 52.85(18) .
C7 C12 C13 C14 -127.74(12) .
C2 C1 C13 O1 69.28(16) .
C6 C1 C13 O1 -107.82(12) .
C2 C1 C13 C12 -178.83(13) .
C6 C1 C13 C12 4.07(13) .
C2 C1 C13 C14 -56.76(18) .
C6 C1 C13 C14 126.14(12) .
O1 C13 C14 C15 6.93(16) .
C12 C13 C14 C15 -111.93(13) .
C1 C13 C14 C15 132.17(13) .
O1 C13 C14 C19 -176.59(12) .
C12 C13 C14 C19 64.54(16) .
C1 C13 C14 C19 -51.36(17) .
C19 C14 C15 C16 0.9(2) .
C13 C14 C15 C16 177.49(13) .
C14 C15 C16 C17 1.4(2) .
C15 C16 C17 C18 -1.9(2) .
C16 C17 C18 C19 0.1(2) .
C17 C18 C19 C14 2.2(2) .
C17 C18 C19 C20 -173.53(14) .
C15 C14 C19 C18 -2.6(2) .
C13 C14 C19 C18 -179.07(13) .
C15 C14 C19 C20 172.84(13) .
C13 C14 C19 C20 -3.6(2) .
C18 C19 C20 C21 -96.51(17) .
C14 C19 C20 C21 88.00(17) .
C18 C19 C20 C22 81.19(17) .
C14 C19 C20 C22 -94.30(16) .
C22 C20 C21 C21 1.7(2) 2_556
C19 C20 C21 C21 179.41(16) 2_556
C21 C20 C22 C22 -0.4(2) 2_556
C19 C20 C22 C22 -178.16(15) 2_556
C4 C3 C23 C24 121.93(16) .
C2 C3 C23 C24 -59.44(18) .
C4 C3 C23 C26 -118.72(16) .
C2 C3 C23 C26 59.91(18) .
C4 C3 C23 C25 1.2(2) .
C2 C3 C23 C25 179.86(15) .
C9 C10 C27 C28 -3.6(2) .
C11 C10 C27 C28 178.72(13) .
C9 C10 C27 C29 -124.63(15) .
C11 C10 C27 C29 57.69(17) .
C9 C10 C27 C30 115.96(16) .
C11 C10 C27 C30 -61.72(18) .
C6A C1A C2A C3A -0.6(2) .
C13A C1A C2A C3A -176.51(13) .
C1A C2A C3A C4A 0.1(2) .
C1A C2A C3A C23A 179.79(14) .
C2A C3A C4A C5A 0.4(2) .
C23A C3A C4A C5A -179.24(15) .
C3A C4A C5A C6A -0.5(2) .
C4A C5A C6A C1A 0.0(2) .
C4A C5A C6A C7A -179.04(15) .
C2A C1A C6A C5A 0.5(2) .
C13A C1A C6A C5A 177.10(12) .
C2A C1A C6A C7A 179.78(12) .
C13A C1A C6A C7A -3.62(15) .
C5A C6A C7A C8A 1.8(3) .
C1A C6A C7A C8A -177.33(15) .
C5A C6A C7A C12A -179.65(15) .
C1A C6A C7A C12A 1.20(15) .
C12A C7A C8A C9A 0.5(2) .
C6A C7A C8A C9A 178.92(14) .
C7A C8A C9A C10A 0.0(2) .
C8A C9A C10A C11A -0.4(2) .
C8A C9A C10A C27A -179.19(15) .
C9A C10A C11A C12A 0.3(2) .
C27A C10A C11A C12A 179.15(13) .
C10A C11A C12A C7A 0.2(2) .
C10A C11A C12A C13A 178.87(12) .
C8A C7A C12A C11A -0.6(2) .
C6A C7A C12A C11A -179.37(12) .
C8A C7A C12A C13A -179.52(12) .
C6A C7A C12A C13A 1.73(15) .
C11A C12A C13A O1A -66.65(16) .
C7A C12A C13A O1A 112.16(12) .
C11A C12A C13A C14A 52.33(17) .
C7A C12A C13A C14A -128.86(12) .
C11A C12A C13A C1A 177.55(13) .
C7A C12A C13A C1A -3.64(13) .
C2A C1A C13A O1A 64.47(17) .
C6A C1A C13A O1A -111.84(12) .
C2A C1A C13A C12A -179.32(13) .
C6A C1A C13A C12A 4.36(13) .
C2A C1A C13A C14A -56.90(18) .
C6A C1A C13A C14A 126.79(12) .
O1A C13A C14A C15A -6.05(15) .
C12A C13A C14A C15A -126.80(12) .
C1A C13A C14A C15A 116.63(13) .
O1A C13A C14A C19A 169.19(11) .
C12A C13A C14A C19A 48.43(16) .
C1A C13A C14A C19A -68.13(16) .
C19A C14A C15A C16A -0.5(2) .
C13A C14A C15A C16A 174.92(12) .
C14A C15A C16A C17A 0.3(2) .
C15A C16A C17A C18A 0.0(2) .
C16A C17A C18A C19A 0.0(2) .
C17A C18A C19A C14A -0.2(2) .
C17A C18A C19A C20A -179.28(13) .
C15A C14A C19A C18A 0.43(19) .
C13A C14A C19A C18A -174.83(12) .
C15A C14A C19A C20A 179.48(12) .
C13A C14A C19A C20A 4.22(19) .
C18A C19A C20A C22A 69.35(16) .
C14A C19A C20A C22A -109.72(15) .
C18A C19A C20A C21A -107.33(14) .
C14A C19A C20A C21A 73.60(17) .
C22A C20A C21A C22A 0.9(2) 5_566
C19A C20A C21A C22A 177.60(12) 5_566
C21A C20A C22A C21A -0.9(2) 5_566
C19A C20A C22A C21A -177.69(12) 5_566
C4A C3A C23A C26A 177.65(16) .
C2A C3A C23A C26A -2.0(2) .
C4A C3A C23A C25A 57.4(2) .
C2A C3A C23A C25A -122.24(18) .
C4A C3A C23A C24A -61.7(2) .
C2A C3A C23A C24A 118.66(17) .
C9A C10A C27A C29A -126.0(2) .
C11A C10A C27A C29A 55.3(2) .
C9A C10A C27A C28A 112.39(19) .
C11A C10A C27A C28A -66.4(2) .
C9A C10A C27A C30A -6.1(2) .
C11A C10A C27A C30A 175.15(15) .
C2B N1B C1B O1B 177.8(13) .
C3B N1B C1B O1B 6.2(15) .
