#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:25:53 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180078 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/24/7052445.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_7052445
loop_
_publ_author_name
'Heidi Mansikkamäki'
'Christoph A. Schalley'
'Maija Nissinen'
'Kari Rissanen'
_publ_section_title
;
 Weak interactions between resorcinarenes and diquaternary alkyl
 ammonium cations
;
_journal_issue                   1
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              116
_journal_paper_doi               10.1039/b415401k
_journal_volume                  29
_journal_year                    2005
_chemical_formula_moiety         C60H56O8*0.5C4H12NBr*2.5CH4O*0.5H2O
_chemical_formula_sum            'C64.5 H73 Br0.5 N0.5 O11'
_chemical_formula_weight         2142.38
_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                 99.503(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   29.4551(5)
_cell_length_b                   15.4086(2)
_cell_length_c                   25.4790(5)
_cell_measurement_temperature    173(2)
_cell_volume                     11405.3(3)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       Collect
_computing_data_reduction        'SHELX97 (Sheldrick, 1997)'
_computing_molecular_graphics    DIAMOND
_computing_publication_material  'SHELX97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELX97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'rotation in phi and omega, 1 deg.'
_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  0.0584
_diffrn_reflns_av_sigmaI/netI    0.0974
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            17408
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.29
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.432
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4552
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.912
_refine_diff_density_min         -0.725
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     680
_refine_ls_number_reflns         10066
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.1861
_refine_ls_R_factor_gt           0.1075
_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)+(0.1494P)²+66.6174P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2758
_refine_ls_wR_factor_ref         0.3237
_reflns_number_gt                5632
_reflns_number_total             10066
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b415401k.txt
_cod_data_source_block           Complex1
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7052445
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
C1 C 0.1191(2) 0.1530(4) 0.1685(2) 0.0413(15) Uani 1 1 d . . .
C2 C 0.1380(2) 0.1388(3) 0.2213(2) 0.0376(14) Uani 1 1 d . . .
H2 H 0.1634 0.1740 0.2363 0.045 Uiso 1 1 calc R . .
C3 C 0.12262(19) 0.0766(4) 0.2540(2) 0.0389(14) Uani 1 1 d . . .
C4 C 0.0851(2) 0.0253(4) 0.2301(3) 0.0498(16) Uani 1 1 d . . .
O4 O 0.06788(19) -0.0392(3) 0.2589(2) 0.0704(15) Uani 1 1 d D . .
H4 H 0.066(3) -0.021(6) 0.2892(18) 0.106 Uiso 1 1 d D . .
C5 C 0.0647(2) 0.0391(5) 0.1781(3) 0.0534(18) Uani 1 1 d . . .
H5 H 0.0390 0.0049 0.1632 0.064 Uiso 1 1 calc R . .
C6 C 0.0810(2) 0.1012(4) 0.1476(2) 0.0476(16) Uani 1 1 d . . .
O6 O 0.05832(16) 0.1096(3) 0.09623(17) 0.0605(13) Uani 1 1 d D . .
H6 H 0.0656 0.1570 0.0836 0.091 Uiso 1 1 calc RD . .
C7 C 0.14447(19) 0.0637(4) 0.3120(2) 0.0394(14) Uani 1 1 d . . .
H7 H 0.1372 0.0030 0.3217 0.047 Uiso 1 1 calc R . .
C8 C 0.12218(19) 0.1241(3) 0.3484(2) 0.0353(13) Uani 1 1 d . . .
C9 C 0.13916(18) 0.2071(3) 0.3615(2) 0.0340(13) Uani 1 1 d . . .
H9 H 0.1651 0.2261 0.3469 0.041 Uiso 1 1 calc R . .
C10 C 0.12039(17) 0.2638(3) 0.3947(2) 0.0310(12) Uani 1 1 d . . .
C11 C 0.08109(19) 0.2367(4) 0.4138(2) 0.0419(15) Uani 1 1 d . . .
O11 O 0.05871(15) 0.2880(3) 0.44493(19) 0.0536(12) Uani 1 1 d D . .
H11 H 0.056(3) 0.340(2) 0.435(3) 0.080 Uiso 1 1 d D . .
C12 C 0.0630(2) 0.1544(4) 0.4018(3) 0.0518(17) Uani 1 1 d . . .
H12 H 0.0365 0.1362 0.4157 0.062 Uiso 1 1 calc R . .
C13 C 0.0833(2) 0.0983(4) 0.3694(3) 0.0452(15) Uani 1 1 d . . .
O13 O 0.06530(19) 0.0175(3) 0.3588(2) 0.0713(15) Uani 1 1 d . . .
H13 H 0.0530 0.0005 0.3845 0.107 Uiso 1 1 calc R . .
C14 C 0.14100(18) 0.3529(3) 0.4090(2) 0.0343(13) Uani 1 1 d . . .
H14 H 0.1325 0.3690 0.4442 0.041 Uiso 1 1 calc R . .
C15 C 0.11997(17) 0.4218(3) 0.3692(2) 0.0341(13) Uani 1 1 d . . .
C16 C 0.13439(17) 0.4330(3) 0.3207(2) 0.0319(13) Uani 1 1 d . . .
H16 H 0.1577 0.3952 0.3124 0.038 Uiso 1 1 calc R . .
C17 C 0.11721(18) 0.4959(3) 0.2830(2) 0.0374(14) Uani 1 1 d . . .
C18 C 0.0818(2) 0.5483(4) 0.2965(3) 0.0488(16) Uani 1 1 d . . .
O18 O 0.06186(19) 0.6099(3) 0.2608(2) 0.0677(15) Uani 1 1 d D . .
H18 H 0.059(3) 0.594(6) 0.2286(14) 0.101 Uiso 1 1 d D . .
C19 C 0.0662(2) 0.5389(4) 0.3439(3) 0.0527(17) Uani 1 1 d . . .
H19 H 0.0421 0.5752 0.3518 0.063 Uiso 1 1 calc R . .
C20 C 0.0851(2) 0.4770(4) 0.3807(3) 0.0479(16) Uani 1 1 d . . .
O20 O 0.06920(17) 0.4676(3) 0.42799(19) 0.0616(13) Uani 1 1 d D . .
H20 H 0.070(3) 0.498(5) 0.455(2) 0.092 Uiso 1 1 d D . .
C21 C 0.13702(18) 0.5092(4) 0.2324(2) 0.0373(13) Uani 1 1 d . . .
H21 H 0.1273 0.5687 0.2194 0.045 Uiso 1 1 calc R . .
C22 C 0.11629(18) 0.4470(4) 0.1889(2) 0.0396(14) Uani 1 1 d . . .
C23 C 0.13478(19) 0.3661(4) 0.1813(2) 0.0394(14) Uani 1 1 d . . .
H23 H 0.1611 0.3483 0.2056 0.047 Uiso 1 1 calc R . .
C24 C 0.1175(2) 0.3091(4) 0.1403(2) 0.0450(15) Uani 1 1 d . . .
C25 C 0.0796(3) 0.3375(4) 0.1049(3) 0.062(2) Uani 1 1 d . . .
O25 O 0.0609(2) 0.2838(3) 0.0636(2) 0.091(2) Uani 1 1 d D . .
H25 H 0.0410 0.3111 0.0426 0.137 Uiso 1 1 calc RD . .
C26 C 0.0589(3) 0.4167(5) 0.1112(3) 0.071(2) Uani 1 1 d . . .
H26 H 0.0323 0.4340 0.0870 0.085 Uiso 1 1 calc R . .
C27 C 0.0772(2) 0.4709(4) 0.1531(3) 0.0549(18) Uani 1 1 d . . .
O27 O 0.05642(17) 0.5489(3) 0.1580(2) 0.0688(15) Uani 1 1 d D . .
H27 H 0.050(3) 0.573(6) 0.1286(19) 0.103 Uiso 1 1 d D . .
C28 C 0.1380(2) 0.2193(4) 0.1341(2) 0.0460(15) Uani 1 1 d . . .
H28 H 0.1273 0.2013 0.0964 0.055 Uiso 1 1 calc R . .
C29 C 0.19710(19) 0.0713(4) 0.3212(2) 0.0415(14) Uani 1 1 d . . .
H29A H 0.2093 0.0374 0.2936 0.050 Uiso 1 1 calc R . .
H29B H 0.2058 0.1328 0.3175 0.050 Uiso 1 1 calc R . .
C30 C 0.2190(2) 0.0384(4) 0.3763(3) 0.0536(17) Uani 1 1 d . . .
H30A H 0.1978 0.0515 0.4016 0.064 Uiso 1 1 calc R . .
H30B H 0.2219 -0.0255 0.3746 0.064 Uiso 1 1 calc R . .
C31 C 0.2656(2) 0.0757(4) 0.3980(2) 0.0429(15) Uani 1 1 d . . .
C32 C 0.3059(3) 0.0278(6) 0.4059(3) 0.073(2) Uani 1 1 d . . .
H32 H 0.3049 -0.0322 0.3972 0.088 Uiso 1 1 calc R . .
C33 C 0.3481(3) 0.0664(10) 0.4266(4) 0.106(4) Uani 1 1 d . . .
H33 H 0.3756 0.0331 0.4316 0.127 Uiso 1 1 calc R . .
C34 C 0.3493(3) 0.1520(11) 0.4395(4) 0.104(4) Uani 1 1 d . . .
H34 H 0.3777 0.1780 0.4545 0.125 Uiso 1 1 calc R . .
C35 C 0.3116(3) 0.1992(7) 0.4314(4) 0.092(3) Uani 1 1 d . . .
H35 H 0.3133 0.2594 0.4397 0.110 Uiso 1 1 calc R . .
C36 C 0.2698(2) 0.1626(5) 0.4111(3) 0.0613(19) Uani 1 1 d . . .
H36 H 0.2431 0.1982 0.4059 0.074 Uiso 1 1 calc R . .
C37 C 0.19344(17) 0.3536(4) 0.4164(2) 0.0361(13) Uani 1 1 d . . .
H37A H 0.2031 0.3401 0.3819 0.043 Uiso 1 1 calc R . .
H37B H 0.2055 0.3073 0.4418 0.043 Uiso 1 1 calc R . .
C38 C 0.21493(19) 0.4406(4) 0.4369(3) 0.0491(16) Uani 1 1 d . . .
H38A H 0.2012 0.4878 0.4130 0.059 Uiso 1 1 calc R . .
H38B H 0.2077 0.4520 0.4728 0.059 Uiso 1 1 calc R . .
C39 C 0.2663(2) 0.4409(4) 0.4394(3) 0.0457(15) Uani 1 1 d . . .
C40 C 0.2959(3) 0.4186(7) 0.4850(3) 0.084(3) Uani 1 1 d . . .
H40 H 0.2835 0.4022 0.5157 0.101 Uiso 1 1 calc R . .
C41 C 0.3428(3) 0.4192(8) 0.4874(4) 0.104(3) Uani 1 1 d . . .
H41 H 0.3623 0.4047 0.5197 0.124 Uiso 1 1 calc R . .
C42 C 0.3616(3) 0.4406(7) 0.4438(5) 0.091(3) Uani 1 1 d . . .
H42 H 0.3941 0.4402 0.4455 0.109 Uiso 1 1 calc R . .
C43 C 0.3329(3) 0.4632(5) 0.3964(4) 0.068(2) Uani 1 1 d . . .
H43 H 0.3454 0.4788 0.3657 0.081 Uiso 1 1 calc R . .
C44 C 0.2860(2) 0.4623(4) 0.3955(3) 0.0507(16) Uani 1 1 d . . .
H44 H 0.2664 0.4769 0.3633 0.061 Uiso 1 1 calc R . .
C45 C 0.18967(18) 0.5091(4) 0.2417(2) 0.0389(14) Uani 1 1 d . . .
H45A H 0.2008 0.4511 0.2545 0.047 Uiso 1 1 calc R . .
H45B H 0.2003 0.5197 0.2073 0.047 Uiso 1 1 calc R . .
C46 C 0.21088(19) 0.5774(4) 0.2818(2) 0.0406(14) Uani 1 1 d . . .
H46A H 0.2010 0.5650 0.3163 0.049 Uiso 1 1 calc R . .
H46B H 0.2448 0.5711 0.2870 0.049 Uiso 1 1 calc R . .
C47 C 0.19884(19) 0.6711(4) 0.2668(3) 0.0441(15) Uani 1 1 d . . .
C48 C 0.1822(3) 0.7250(5) 0.3019(3) 0.073(2) Uani 1 1 d . . .
H48 H 0.1764 0.7029 0.3350 0.087 Uiso 1 1 calc R . .
C49 C 0.1738(4) 0.8127(5) 0.2893(4) 0.096(3) Uani 1 1 d . . .
H49 H 0.1617 0.8495 0.3135 0.115 Uiso 1 1 calc R . .
C50 C 0.1829(4) 0.8453(5) 0.2427(4) 0.090(3) Uani 1 1 d . . .
H50 H 0.1783 0.9053 0.2349 0.108 Uiso 1 1 calc R . .
C51 C 0.1987(4) 0.7912(5) 0.2069(4) 0.090(3) Uani 1 1 d . . .
H51 H 0.2047 0.8136 0.1740 0.108 Uiso 1 1 calc R . .
C52 C 0.2057(3) 0.7048(5) 0.2186(3) 0.075(2) Uani 1 1 d . . .
H52 H 0.2155 0.6676 0.1930 0.090 Uiso 1 1 calc R . .
C53 C 0.1910(2) 0.2191(4) 0.1425(3) 0.0564(18) Uani 1 1 d . . .
H53A H 0.2018 0.1587 0.1396 0.068 Uiso 1 1 calc R . .
H53B H 0.2029 0.2399 0.1789 0.068 Uiso 1 1 calc R . .
C54 C 0.2110(3) 0.2761(5) 0.1021(4) 0.080(2) Uani 1 1 d . . .
H54A H 0.2029 0.3375 0.1075 0.096 Uiso 1 1 calc R . .
H54B H 0.2449 0.2714 0.1090 0.096 Uiso 1 1 calc R . .
C55 C 0.1937(5) 0.2516(7) 0.0454(5) 0.1280(19) Uani 1 1 d . . .
C56 C 0.1661(5) 0.3076(7) 0.0116(4) 0.1280(19) Uani 1 1 d . . .
H56 H 0.1576 0.3619 0.0248 0.154 Uiso 1 1 calc R . .
C57 C 0.1506(5) 0.2857(7) -0.0413(4) 0.1280(19) Uani 1 1 d . . .
H57 H 0.1322 0.3251 -0.0644 0.154 Uiso 1 1 calc R . .
C58 C 0.1617(5) 0.2089(7) -0.0591(5) 0.1280(19) Uani 1 1 d . . .
H58 H 0.1497 0.1923 -0.0946 0.154 Uiso 1 1 calc R . .
C59 C 0.1904(5) 0.1530(7) -0.0271(4) 0.1280(19) Uani 1 1 d . . .
H59 H 0.1990 0.0991 -0.0408 0.154 Uiso 1 1 calc R . .
C60 C 0.2067(5) 0.1756(7) 0.0250(4) 0.1280(19) Uani 1 1 d . . .
H60 H 0.2272 0.1378 0.0468 0.154 Uiso 1 1 calc R . .
Br1 Br -0.00175(6) 0.38849(9) 0.53812(5) 0.0495(4) Uani 0.50 1 d P A 1
O1W O -0.0356(5) 0.3747(7) 0.5370(6) 0.094(4) Uani 0.50 1 d P B 2
N1 N 0.0000 0.2874(5) 0.2500 0.0451(18) Uani 1 2 d SD . .
C1C C -0.0502(7) 0.265(2) 0.2412(16) 0.198(7) Uiso 0.50 1 d PD . .
C2C C 0.0147(13) 0.279(3) 0.1956(10) 0.198(7) Uiso 0.50 1 d PD . .
C3C C 0.0000 0.1887(13) 0.2500 0.198(7) Uiso 1 2 d SD . .
C4C C -0.0211(13) 0.351(2) 0.2080(13) 0.198(7) Uiso 0.50 1 d PD . .
O1M O 0.0424(5) -0.1709(9) 0.1926(6) 0.106(4) Uiso 0.50 1 d PD . .
C2M C 0.0747(7) -0.2136(15) 0.1653(9) 0.116(7) Uiso 0.50 1 d PD . .
O3M O 0.0215(3) 0.7296(5) 0.3115(3) 0.119(2) Uiso 1 1 d D . .
C4M C 0.0563(6) 0.7775(11) 0.3442(7) 0.122(8) Uiso 0.67(3) 1 d PD C 1
C4MB C 0.0467(14) 0.787(2) 0.2826(16) 0.15(2) Uiso 0.33(3) 1 d PD C 2
O7M O 0.0135(4) -0.0418(7) 0.4299(5) 0.083(3) Uiso 0.50 1 d PD D 1
C8M C 0.0297(9) -0.1085(16) 0.4660(10) 0.129(8) Uiso 0.50 1 d PD D 1
O7MB O -0.0099(6) -0.0397(14) 0.4581(9) 0.075(6) Uiso 0.25 1 d PD E 2
C8MB C 0.0382(7) -0.0505(19) 0.4641(11) 0.053(7) Uiso 0.25 1 d PD E 2
O7MC O -0.0452(8) -0.1886(17) 0.4338(9) 0.097(7) Uiso 0.25 1 d PD F 3
C8MC C -0.0184(9) -0.1815(18) 0.4851(9) 0.057(7) Uiso 0.25 1 d PD F 3
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'
Br Br -0.2901 2.4595 '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
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C6 116.4(6) . . ?
C2 C1 C28 122.8(6) . . ?
C6 C1 C28 120.8(6) . . ?
C1 C2 C3 124.8(6) . . ?
C1 C2 H2 117.6 . . ?
C3 C2 H2 117.6 . . ?
C2 C3 C4 115.8(5) . . ?
C2 C3 C7 122.8(5) . . ?
C4 C3 C7 121.4(6) . . ?
C5 C4 O4 118.8(6) . . ?
C5 C4 C3 121.0(6) . . ?
O4 C4 C3 120.2(6) . . ?
C4 O4 H4 109(7) . . ?
C6 C5 C4 121.1(6) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
C5 C6 O6 116.5(6) . . ?
C5 C6 C1 120.9(6) . . ?
O6 C6 C1 122.5(6) . . ?
C6 O6 H6 109.5 . . ?
C3 C7 C29 113.1(5) . . ?
C3 C7 C8 110.6(4) . . ?
C29 C7 C8 112.6(4) . . ?
C3 C7 H7 106.7 . . ?
C29 C7 H7 106.7 . . ?
C8 C7 H7 106.7 . . ?
C9 C8 C13 116.9(5) . . ?
C9 C8 C7 121.9(5) . . ?
C13 C8 C7 121.1(5) . . ?
C10 C9 C8 124.0(5) . . ?
C10 C9 H9 118.0 . . ?
C8 C9 H9 118.0 . . ?
C11 C10 C9 117.4(5) . . ?
C11 C10 C14 120.6(5) . . ?
C9 C10 C14 121.9(5) . . ?
O11 C11 C10 122.6(5) . . ?
O11 C11 C12 116.8(5) . . ?
C10 C11 C12 120.6(5) . . ?
C11 O11 H11 115(6) . . ?
C11 C12 C13 120.5(6) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
O13 C13 C12 119.5(5) . . ?
O13 C13 C8 120.0(5) . . ?
C12 C13 C8 120.5(5) . . ?
C13 O13 H13 109.5 . . ?
C10 C14 C37 113.1(4) . . ?
C10 C14 C15 111.5(4) . . ?
C37 C14 C15 111.6(5) . . ?
C10 C14 H14 106.8 . . ?
C37 C14 H14 106.8 . . ?
C15 C14 H14 106.8 . . ?
C16 C15 C20 117.0(5) . . ?
C16 C15 C14 122.0(5) . . ?
C20 C15 C14 121.0(5) . . ?
C15 C16 C17 124.8(5) . . ?
C15 C16 H16 117.6 . . ?
C17 C16 H16 117.6 . . ?
C16 C17 C18 115.3(5) . . ?
C16 C17 C21 122.2(5) . . ?
C18 C17 C21 122.5(5) . . ?
C19 C18 O18 119.1(5) . . ?
C19 C18 C17 121.8(6) . . ?
O18 C18 C17 119.1(6) . . ?
C18 O18 H18 114(7) . . ?
C18 C19 C20 120.7(5) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 H19 119.7 . . ?
O20 C20 C19 120.4(5) . . ?
O20 C20 C15 119.2(6) . . ?
C19 C20 C15 120.3(6) . . ?
C20 O20 H20 134(6) . . ?
C17 C21 C22 111.8(4) . . ?
C17 C21 C45 113.2(5) . . ?
C22 C21 C45 112.8(5) . . ?
C17 C21 H21 106.2 . . ?
C22 C21 H21 106.2 . . ?
C45 C21 H21 106.2 . . ?
C23 C22 C27 116.5(6) . . ?
C23 C22 C21 123.5(5) . . ?
C27 C22 C21 120.1(5) . . ?
C22 C23 C24 124.6(5) . . ?
C22 C23 H23 117.7 . . ?
C24 C23 H23 117.7 . . ?
C25 C24 C23 116.3(5) . . ?
C25 C24 C28 120.6(6) . . ?
C23 C24 C28 123.0(5) . . ?
O25 C25 C24 118.9(6) . . ?
O25 C25 C26 119.3(6) . . ?
C24 C25 C26 121.8(6) . . ?
C25 O25 H25 109.5 . . ?
C25 C26 C27 119.6(6) . . ?
C25 C26 H26 120.2 . . ?
C27 C26 H26 120.2 . . ?
O27 C27 C26 118.4(5) . . ?
O27 C27 C22 120.4(6) . . ?
C26 C27 C22 121.2(6) . . ?
C27 O27 H27 110(7) . . ?
C1 C28 C24 111.3(5) . . ?
C1 C28 C53 112.4(5) . . ?
C24 C28 C53 113.4(5) . . ?
C1 C28 H28 106.4 . . ?
C24 C28 H28 106.4 . . ?
C53 C28 H28 106.4 . . ?
C30 C29 C7 112.1(5) . . ?
C30 C29 H29A 109.2 . . ?
C7 C29 H29A 109.2 . . ?
C30 C29 H29B 109.2 . . ?
C7 C29 H29B 109.2 . . ?
H29A C29 H29B 107.9 . . ?
C31 C30 C29 115.5(5) . . ?
C31 C30 H30A 108.4 . . ?
C29 C30 H30A 108.4 . . ?
C31 C30 H30B 108.4 . . ?
C29 C30 H30B 108.4 . . ?
H30A C30 H30B 107.5 . . ?
C36 C31 C32 116.2(6) . . ?
C36 C31 C30 119.9(5) . . ?
C32 C31 C30 123.8(6) . . ?
C31 C32 C33 120.9(8) . . ?
C31 C32 H32 119.5 . . ?
C33 C32 H32 119.5 . . ?
C34 C33 C32 119.3(8) . . ?
C34 C33 H33 120.3 . . ?
C32 C33 H33 120.3 . . ?
C35 C34 C33 120.9(9) . . ?
C35 C34 H34 119.6 . . ?
C33 C34 H34 119.6 . . ?
C34 C35 C36 120.7(10) . . ?
C34 C35 H35 119.6 . . ?
C36 C35 H35 119.6 . . ?
C35 C36 C31 121.9(8) . . ?
C35 C36 H36 119.1 . . ?
C31 C36 H36 119.1 . . ?
C14 C37 C38 113.6(4) . . ?
C14 C37 H37A 108.8 . . ?
C38 C37 H37A 108.8 . . ?
C14 C37 H37B 108.8 . . ?
C38 C37 H37B 108.8 . . ?
H37A C37 H37B 107.7 . . ?
C39 C38 C37 111.9(5) . . ?
C39 C38 H38A 109.2 . . ?
C37 C38 H38A 109.2 . . ?
C39 C38 H38B 109.2 . . ?
C37 C38 H38B 109.2 . . ?
H38A C38 H38B 107.9 . . ?
C40 C39 C44 116.8(6) . . ?
C40 C39 C38 121.8(6) . . ?
C44 C39 C38 121.4(6) . . ?
C41 C40 C39 121.8(8) . . ?
C41 C40 H40 119.1 . . ?
C39 C40 H40 119.1 . . ?
C42 C41 C40 120.5(8) . . ?
C42 C41 H41 119.7 . . ?
C40 C41 H41 119.7 . . ?
C41 C42 C43 119.6(7) . . ?
C41 C42 H42 120.2 . . ?
C43 C42 H42 120.2 . . ?
C44 C43 C42 118.4(8) . . ?
C44 C43 H43 120.8 . . ?
C42 C43 H43 120.8 . . ?
C43 C44 C39 122.8(7) . . ?
C43 C44 H44 118.6 . . ?
C39 C44 H44 118.6 . . ?
C46 C45 C21 113.2(5) . . ?
C46 C45 H45A 108.9 . . ?
C21 C45 H45A 108.9 . . ?
C46 C45 H45B 108.9 . . ?
C21 C45 H45B 108.9 . . ?
H45A C45 H45B 107.7 . . ?
C47 C46 C45 115.7(5) . . ?
C47 C46 H46A 108.4 . . ?
C45 C46 H46A 108.4 . . ?
C47 C46 H46B 108.4 . . ?
C45 C46 H46B 108.4 . . ?
H46A C46 H46B 107.4 . . ?
C48 C47 C52 118.3(6) . . ?
C48 C47 C46 120.3(6) . . ?
C52 C47 C46 121.3(6) . . ?
C47 C48 C49 120.2(8) . . ?
C47 C48 H48 119.9 . . ?
C49 C48 H48 119.9 . . ?
C50 C49 C48 120.4(8) . . ?
C50 C49 H49 119.8 . . ?
C48 C49 H49 119.8 . . ?
C49 C50 C51 119.6(8) . . ?
C49 C50 H50 120.2 . . ?
C51 C50 H50 120.2 . . ?
C50 C51 C52 120.1(8) . . ?
C50 C51 H51 120.0 . . ?
C52 C51 H51 120.0 . . ?
C51 C52 C47 121.3(8) . . ?
C51 C52 H52 119.3 . . ?
C47 C52 H52 119.3 . . ?
C28 C53 C54 113.4(6) . . ?
C28 C53 H53A 108.9 . . ?
C54 C53 H53A 108.9 . . ?
C28 C53 H53B 108.9 . . ?
C54 C53 H53B 108.9 . . ?
H53A C53 H53B 107.7 . . ?
C55 C54 C53 113.1(8) . . ?
C55 C54 H54A 109.0 . . ?
C53 C54 H54A 109.0 . . ?
C55 C54 H54B 109.0 . . ?
C53 C54 H54B 109.0 . . ?
H54A C54 H54B 107.8 . . ?
C60 C55 C56 118.2(12) . . ?
C60 C55 C54 120.9(11) . . ?
C56 C55 C54 120.8(9) . . ?
C55 C56 C57 121.1(11) . . ?
C55 C56 H56 119.5 . . ?
C57 C56 H56 119.5 . . ?
C58 C57 C56 119.1(12) . . ?
C58 C57 H57 120.4 . . ?
C56 C57 H57 120.4 . . ?
C57 C58 C59 121.2(12) . . ?
C57 C58 H58 119.4 . . ?
C59 C58 H58 119.4 . . ?
C58 C59 C60 119.5(11) . . ?
C58 C59 H59 120.2 . . ?
C60 C59 H59 120.2 . . ?
C55 C60 C59 120.6(12) . . ?
C55 C60 H60 119.7 . . ?
C59 C60 H60 119.7 . . ?
C1C N1 C1C 153(3) 2 . ?
C1C N1 C4C 76(2) 2 2 ?
C1C N1 C4C 122(2) . 2 ?
C1C N1 C4C 122(2) 2 . ?
C1C N1 C4C 76(2) . . ?
C4C N1 C4C 99(3) 2 . ?
C1C N1 C3C 76.7(15) 2 . ?
C1C N1 C3C 76.7(15) . . ?
C4C N1 C3C 130.5(15) 2 . ?
C4C N1 C3C 130.5(15) . . ?
C1C N1 C2C 72(2) 2 . ?
C1C N1 C2C 105(2) . . ?
C4C N1 C2C 124(2) 2 . ?
C4C N1 C2C 63.4(19) . . ?
C3C N1 C2C 85.3(15) . . ?
C1C N1 C2C 105(2) 2 2 ?
C1C N1 C2C 72(2) . 2 ?
C4C N1 C2C 63.4(19) 2 2 ?
C4C N1 C2C 124(2) . 2 ?
C3C N1 C2C 85.3(15) . 2 ?
C2C N1 C2C 171(3) . 2 ?
N1 C1C C2C 54.5(11) . 2 ?
N1 C1C C4C 52.1(11) . . ?
C2C C1C C4C 94.4(18) 2 . ?
N1 C1C C3C 52.2(9) . . ?
C2C C1C C3C 68.7(16) 2 . ?
C4C C1C C3C 95.0(14) . . ?
N1 C2C C4C 57.8(11) . . ?
N1 C2C C1C 53.2(11) . 2 ?
C4C C2C C1C 102.5(18) . 2 ?
N1 C3C C1C 51.1(9) . 2 ?
N1 C3C C1C 51.1(9) . . ?
C1C C3C C1C 102.2(17) 2 . ?
N1 C4C C2C 58.8(11) . . ?
N1 C4C C1C 51.7(11) . . ?
C2C C4C C1C 88.1(19) . . ?
C4M O3M C4MB 66.1(19) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.386(8) . ?
C1 C6 1.408(9) . ?
C1 C28 1.510(9) . ?
C2 C3 1.395(9) . ?
C2 H2 0.9500 . ?
C3 C4 1.412(8) . ?
C3 C7 1.525(8) . ?
C4 C5 1.377(9) . ?
C4 O4 1.381(8) . ?
O4 H4 0.84(2) . ?
C5 C6 1.368(10) . ?
C5 H5 0.9500 . ?
C6 O6 1.374(7) . ?
O6 H6 0.8400 . ?
C7 C29 1.534(8) . ?
C7 C8 1.534(8) . ?
C7 H7 1.0000 . ?
C8 C9 1.394(7) . ?
C8 C13 1.400(8) . ?
C9 C10 1.393(7) . ?
C9 H9 0.9500 . ?
C10 C11 1.391(8) . ?
C10 C14 1.522(7) . ?
C11 O11 1.365(7) . ?
C11 C12 1.391(9) . ?
O11 H11 0.84(2) . ?
C12 C13 1.397(9) . ?
C12 H12 0.9500 . ?
C13 O13 1.363(7) . ?
O13 H13 0.8400 . ?
C14 C37 1.525(7) . ?
C14 C15 1.527(8) . ?
C14 H14 1.0000 . ?
C15 C16 1.382(8) . ?
C15 C20 1.400(8) . ?
C16 C17 1.400(8) . ?
C16 H16 0.9500 . ?
C17 C18 1.405(8) . ?
C17 C21 1.513(8) . ?
C18 C19 1.370(9) . ?
C18 O18 1.378(8) . ?
O18 H18 0.85(2) . ?
C19 C20 1.387(9) . ?
C19 H19 0.9500 . ?
C20 O20 1.372(8) . ?
O20 H20 0.83(2) . ?
C21 C22 1.516(8) . ?
C21 C45 1.530(7) . ?
C21 H21 1.0000 . ?
C22 C23 1.386(8) . ?
C22 C27 1.396(8) . ?
C23 C24 1.396(8) . ?
C23 H23 0.9500 . ?
C24 C25 1.384(9) . ?
C24 C28 1.528(8) . ?
C25 O25 1.380(8) . ?
C25 C26 1.386(9) . ?
O25 H25 0.8400 . ?
C26 C27 1.392(10) . ?
C26 H26 0.9500 . ?
C27 O27 1.364(7) . ?
O27 H27 0.83(2) . ?
C28 C53 1.539(9) . ?
C28 H28 1.0000 . ?
C29 C30 1.531(8) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.507(8) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C36 1.380(9) . ?
C31 C32 1.383(9) . ?
C32 C33 1.400(14) . ?
C32 H32 0.9500 . ?
C33 C34 1.357(15) . ?
C33 H33 0.9500 . ?
C34 C35 1.314(15) . ?
C34 H34 0.9500 . ?
C35 C36 1.375(11) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C38 1.536(8) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.504(8) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.377(10) . ?
C39 C44 1.383(9) . ?
C40 C41 1.375(11) . ?
C40 H40 0.9500 . ?
C41 C42 1.361(13) . ?
C41 H41 0.9500 . ?
C42 C43 1.398(12) . ?
C42 H42 0.9500 . ?
C43 C44 1.376(9) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C45 C46 1.526(8) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.521(8) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.370(9) . ?
C47 C52 1.377(10) . ?
C48 C49 1.402(11) . ?
C48 H48 0.9500 . ?
C49 C50 1.356(12) . ?
C49 H49 0.9500 . ?
C50 C51 1.372(12) . ?
C50 H50 0.9500 . ?
C51 C52 1.372(10) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C53 C54 1.542(10) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C55 1.499(15) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C60 1.361(14) . ?
C55 C56 1.384(16) . ?
C56 C57 1.391(16) . ?
C56 H56 0.9500 . ?
C57 C58 1.327(14) . ?
C57 H57 0.9500 . ?
C58 C59 1.377(16) . ?
C58 H58 0.9500 . ?
C59 C60 1.379(16) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
N1 C1C 1.50(2) 2 ?
N1 C1C 1.50(2) . ?
N1 C4C 1.51(2) 2 ?
N1 C4C 1.51(2) . ?
N1 C3C 1.521(19) . ?
N1 C2C 1.52(2) . ?
N1 C2C 1.52(2) 2 ?
C1C C2C 1.78(5) 2 ?
C1C C4C 1.85(5) . ?
C1C C3C 1.87(4) . ?
C2C C4C 1.59(5) . ?
C2C C1C 1.78(5) 2 ?
C3C C1C 1.87(4) 2 ?
O1M C2M 1.429(16) . ?
O3M C4M 1.417(14) . ?
O3M C4MB 1.433(18) . ?
O7M C8M 1.408(16) . ?
O7MB C8MB 1.410(17) . ?
O7MC C8MC 1.416(17) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O4 H4 O13 0.84(2) 1.87(2) 2.705(7) 176(10) .
O11 H11 O20 0.84(2) 2.02(3) 2.826(7) 161(8) .
O13 H13 O7M 0.84 1.89 2.713(13) 166.8 .
O6 H6 O25 0.84 2.02 2.815(8) 158.0 .
O18 H18 O27 0.85(2) 1.92(2) 2.763(8) 174(10) .
O25 H25 O1W 0.84 2.23 2.908(14) 137.3 2
O25 H25 Br1 0.84 2.49 3.296(5) 161.2 2
O20 H20 O1W 0.83(2) 2.23(7) 2.823(13) 128(8) 5_566
O20 H20 Br1 0.83(2) 2.69(7) 3.190(4) 120(7) 5_566
O27 H27 Br1 0.83(2) 2.61(4) 3.387(5) 155(8) 6_565
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 1.4(8) . . . . ?
C28 C1 C2 C3 -177.9(5) . . . . ?
C1 C2 C3 C4 0.3(8) . . . . ?
C1 C2 C3 C7 -179.7(5) . . . . ?
C2 C3 C4 C5 -1.9(9) . . . . ?
C7 C3 C4 C5 178.1(6) . . . . ?
C2 C3 C4 O4 178.7(5) . . . . ?
C7 C3 C4 O4 -1.3(9) . . . . ?
O4 C4 C5 C6 -178.9(6) . . . . ?
C3 C4 C5 C6 1.8(10) . . . . ?
C4 C5 C6 O6 179.8(6) . . . . ?
C4 C5 C6 C1 0.1(10) . . . . ?
C2 C1 C6 C5 -1.6(8) . . . . ?
C28 C1 C6 C5 177.7(5) . . . . ?
C2 C1 C6 O6 178.8(5) . . . . ?
C28 C1 C6 O6 -2.0(8) . . . . ?
C2 C3 C7 C29 -39.8(7) . . . . ?
C4 C3 C7 C29 140.2(6) . . . . ?
C2 C3 C7 C8 87.6(6) . . . . ?
C4 C3 C7 C8 -92.4(6) . . . . ?
C3 C7 C8 C9 -90.4(6) . . . . ?
C29 C7 C8 C9 37.3(7) . . . . ?
C3 C7 C8 C13 88.9(7) . . . . ?
C29 C7 C8 C13 -143.4(6) . . . . ?
C13 C8 C9 C10 1.4(8) . . . . ?
C7 C8 C9 C10 -179.3(5) . . . . ?
C8 C9 C10 C11 -3.0(8) . . . . ?
C8 C9 C10 C14 178.4(5) . . . . ?
C9 C10 C11 O11 -177.5(5) . . . . ?
C14 C10 C11 O11 1.1(8) . . . . ?
C9 C10 C11 C12 3.0(8) . . . . ?
C14 C10 C11 C12 -178.3(5) . . . . ?
O11 C11 C12 C13 178.9(6) . . . . ?
C10 C11 C12 C13 -1.5(10) . . . . ?
C11 C12 C13 O13 179.1(6) . . . . ?
C11 C12 C13 C8 -0.2(10) . . . . ?
C9 C8 C13 O13 -179.0(5) . . . . ?
C7 C8 C13 O13 1.6(9) . . . . ?
C9 C8 C13 C12 0.3(9) . . . . ?
C7 C8 C13 C12 -179.0(6) . . . . ?
C11 C10 C14 C37 144.5(5) . . . . ?
C9 C10 C14 C37 -37.0(7) . . . . ?
C11 C10 C14 C15 -88.8(6) . . . . ?
C9 C10 C14 C15 89.7(6) . . . . ?
C10 C14 C15 C16 -80.8(6) . . . . ?
C37 C14 C15 C16 46.7(7) . . . . ?
C10 C14 C15 C20 99.6(6) . . . . ?
C37 C14 C15 C20 -132.9(5) . . . . ?
C20 C15 C16 C17 1.0(8) . . . . ?
C14 C15 C16 C17 -178.6(5) . . . . ?
C15 C16 C17 C18 -1.9(8) . . . . ?
C15 C16 C17 C21 175.2(5) . . . . ?
C16 C17 C18 C19 1.2(9) . . . . ?
C21 C17 C18 C19 -175.9(6) . . . . ?
C16 C17 C18 O18 -177.8(5) . . . . ?
C21 C17 C18 O18 5.2(9) . . . . ?
O18 C18 C19 C20 179.3(6) . . . . ?
C17 C18 C19 C20 0.4(10) . . . . ?
C18 C19 C20 O20 -179.7(6) . . . . ?
C18 C19 C20 C15 -1.4(10) . . . . ?
C16 C15 C20 O20 179.1(5) . . . . ?
C14 C15 C20 O20 -1.3(8) . . . . ?
C16 C15 C20 C19 0.7(9) . . . . ?
C14 C15 C20 C19 -179.6(6) . . . . ?
C16 C17 C21 C22 84.4(6) . . . . ?
C18 C17 C21 C22 -98.7(6) . . . . ?
C16 C17 C21 C45 -44.2(7) . . . . ?
C18 C17 C21 C45 132.6(6) . . . . ?
C17 C21 C22 C23 -90.7(6) . . . . ?
C45 C21 C22 C23 38.1(7) . . . . ?
C17 C21 C22 C27 91.1(7) . . . . ?
C45 C21 C22 C27 -140.1(6) . . . . ?
C27 C22 C23 C24 1.0(9) . . . . ?
C21 C22 C23 C24 -177.3(6) . . . . ?
C22 C23 C24 C25 1.0(10) . . . . ?
C22 C23 C24 C28 -178.1(6) . . . . ?
C23 C24 C25 O25 -179.9(7) . . . . ?
C28 C24 C25 O25 -0.8(11) . . . . ?
C23 C24 C25 C26 -2.5(11) . . . . ?
C28 C24 C25 C26 176.6(7) . . . . ?
O25 C25 C26 C27 179.4(8) . . . . ?
C24 C25 C26 C27 2.0(13) . . . . ?
C25 C26 C27 O27 179.4(7) . . . . ?
C25 C26 C27 C22 0.2(12) . . . . ?
C23 C22 C27 O27 179.2(6) . . . . ?
C21 C22 C27 O27 -2.4(10) . . . . ?
C23 C22 C27 C26 -1.6(10) . . . . ?
C21 C22 C27 C26 176.7(7) . . . . ?
C2 C1 C28 C24 -86.3(7) . . . . ?
C6 C1 C28 C24 94.4(6) . . . . ?
C2 C1 C28 C53 42.1(7) . . . . ?
C6 C1 C28 C53 -137.2(6) . . . . ?
C25 C24 C28 C1 -95.1(7) . . . . ?
C23 C24 C28 C1 84.0(7) . . . . ?
C25 C24 C28 C53 137.0(7) . . . . ?
C23 C24 C28 C53 -43.9(8) . . . . ?
C3 C7 C29 C30 -167.1(5) . . . . ?
C8 C7 C29 C30 66.6(6) . . . . ?
C7 C29 C30 C31 -155.3(5) . . . . ?
C29 C30 C31 C36 66.8(8) . . . . ?
C29 C30 C31 C32 -112.9(7) . . . . ?
C36 C31 C32 C33 0.7(11) . . . . ?
C30 C31 C32 C33 -179.6(7) . . . . ?
C31 C32 C33 C34 0.5(14) . . . . ?
C32 C33 C34 C35 -1.8(16) . . . . ?
C33 C34 C35 C36 1.8(16) . . . . ?
C34 C35 C36 C31 -0.5(14) . . . . ?
C32 C31 C36 C35 -0.8(11) . . . . ?
C30 C31 C36 C35 179.5(7) . . . . ?
C10 C14 C37 C38 -173.5(5) . . . . ?
C15 C14 C37 C38 59.8(7) . . . . ?
C14 C37 C38 C39 -175.4(5) . . . . ?
C37 C38 C39 C40 -92.9(8) . . . . ?
C37 C38 C39 C44 85.9(8) . . . . ?
C44 C39 C40 C41 1.5(13) . . . . ?
C38 C39 C40 C41 -179.7(8) . . . . ?
C39 C40 C41 C42 -1.4(16) . . . . ?
C40 C41 C42 C43 0.9(16) . . . . ?
C41 C42 C43 C44 -0.6(13) . . . . ?
C42 C43 C44 C39 0.8(11) . . . . ?
C40 C39 C44 C43 -1.2(10) . . . . ?
C38 C39 C44 C43 -180.0(6) . . . . ?
C17 C21 C45 C46 -57.1(6) . . . . ?
C22 C21 C45 C46 174.8(5) . . . . ?
C21 C45 C46 C47 -61.2(7) . . . . ?
C45 C46 C47 C48 128.6(7) . . . . ?
C45 C46 C47 C52 -53.5(8) . . . . ?
C52 C47 C48 C49 -1.8(12) . . . . ?
C46 C47 C48 C49 176.1(8) . . . . ?
C47 C48 C49 C50 -1.3(15) . . . . ?
C48 C49 C50 C51 2.6(16) . . . . ?
C49 C50 C51 C52 -0.8(16) . . . . ?
C50 C51 C52 C47 -2.4(15) . . . . ?
C48 C47 C52 C51 3.6(12) . . . . ?
C46 C47 C52 C51 -174.2(8) . . . . ?
C1 C28 C53 C54 171.4(6) . . . . ?
C24 C28 C53 C54 -61.3(8) . . . . ?
C28 C53 C54 C55 -56.8(9) . . . . ?
C53 C54 C55 C60 -69.6(14) . . . . ?
C53 C54 C55 C56 113.8(12) . . . . ?
C60 C55 C56 C57 2(2) . . . . ?
C54 C55 C56 C57 179.0(11) . . . . ?
C55 C56 C57 C58 1(2) . . . . ?
C56 C57 C58 C59 -4(2) . . . . ?
C57 C58 C59 C60 2(2) . . . . ?
C56 C55 C60 C59 -4(2) . . . . ?
C54 C55 C60 C59 179.5(11) . . . . ?
C58 C59 C60 C55 2(2) . . . . ?
C1C N1 C1C C2C 89.3(17) 2 . . 2 ?
C4C N1 C1C C2C -41(3) 2 . . 2 ?
C4C N1 C1C C2C -133(3) . . . 2 ?
C3C N1 C1C C2C 89.3(17) . . . 2 ?
C2C N1 C1C C2C 171(3) . . . 2 ?
C1C N1 C1C C4C -138.1(17) 2 . . . ?
C4C N1 C1C C4C 92(4) 2 . . . ?
C3C N1 C1C C4C -138.1(17) . . . . ?
C2C N1 C1C C4C -57(2) . . . . ?
C2C N1 C1C C4C 133(3) 2 . . . ?
C1C N1 C1C C3C 0.000(1) 2 . . . ?
C4C N1 C1C C3C -130(2) 2 . . . ?
C4C N1 C1C C3C 138.1(17) . . . . ?
C2C N1 C1C C3C 81.2(17) . . . . ?
C2C N1 C1C C3C -89.3(17) 2 . . . ?
C1C N1 C2C C4C -142(3) 2 . . . ?
C1C N1 C2C C4C 66(2) . . . . ?
C4C N1 C2C C4C -83(4) 2 . . . ?
C3C N1 C2C C4C 140.3(19) . . . . ?
C2C N1 C2C C4C 140.3(19) 2 . . . ?
C1C N1 C2C C1C -152(3) . . . 2 ?
C4C N1 C2C C1C 59(3) 2 . . 2 ?
C4C N1 C2C C1C 142(3) . . . 2 ?
C3C N1 C2C C1C -77.5(17) . . . 2 ?
C2C N1 C2C C1C -77.5(17) 2 . . 2 ?
C1C N1 C3C C1C 180.0 . . . 2 ?
C4C N1 C3C C1C -58(2) 2 . . 2 ?
C4C N1 C3C C1C 122(2) . . . 2 ?
C2C N1 C3C C1C 73(2) . . . 2 ?
C2C N1 C3C C1C -107(2) 2 . . 2 ?
C1C N1 C3C C1C 180.0 2 . . . ?
C4C N1 C3C C1C 122(2) 2 . . . ?
C4C N1 C3C C1C -58(2) . . . . ?
C2C N1 C3C C1C -107(2) . . . . ?
C2C N1 C3C C1C 73(2) 2 . . . ?
C2C C1C C3C N1 -60.9(13) 2 . . . ?
C4C C1C C3C N1 31.9(12) . . . . ?
N1 C1C C3C C1C 0.0 . . . 2 ?
C2C C1C C3C C1C -60.9(13) 2 . . 2 ?
C4C C1C C3C C1C 31.9(12) . . . 2 ?
C1C N1 C4C C2C 44(3) 2 . . . ?
C1C N1 C4C C2C -115(2) . . . . ?
C4C N1 C4C C2C 123(2) 2 . . . ?
C3C N1 C4C C2C -57(2) . . . . ?
C2C N1 C4C C2C -173(2) 2 . . . ?
C1C N1 C4C C1C 159(3) 2 . . . ?
C4C N1 C4C C1C -121(2) 2 . . . ?
C3C N1 C4C C1C 59(2) . . . . ?
C2C N1 C4C C1C 115(2) . . . . ?
C2C N1 C4C C1C -57(3) 2 . . . ?
C1C C2C C4C N1 -30.2(19) 2 . . . ?
N1 C2C C4C C1C -45.2(13) . . . . ?
C1C C2C C4C C1C -75(2) 2 . . . ?
C2C C1C C4C N1 37.0(17) 2 . . . ?
C3C C1C C4C N1 -32.0(12) . . . . ?
N1 C1C C4C C2C 50.6(16) . . . . ?
C2C C1C C4C C2C 88(2) 2 . . . ?
C3C C1C C4C C2C 19(2) . . . . ?
