#------------------------------------------------------------------------------
#$Date: 2015-12-09 17:17:59 +0200 (Wed, 09 Dec 2015) $
#$Revision: 171288 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/67/7036700.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_7036700
loop_
_publ_author_name
'Chen, Chia-Hsiang'
'Aghabali, Amineh'
'Metta-Magana, Alejandro J'
'Olmstead, Marilyn M.'
'Balch, Alan L.'
'Echegoyen, Luis'
_publ_section_title
;
 Synthesis and characterization of a trans-1 hexakis-fullerene linker that
 forms crystalline polymers with silver salts.
;
_journal_issue                   42
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              18487
_journal_page_last               18491
_journal_paper_doi               10.1039/c5dt03054d
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C118 H64 N4 O24, 0.66(C H2 Cl2)'
_chemical_formula_sum            'C118.66 H65.32 Cl1.32 N4 O24'
_chemical_formula_weight         1977.78
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2015-09-15 deposited with the CCDC.
2015-09-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.750(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.9602(5)
_cell_length_b                   15.7483(5)
_cell_length_c                   20.3226(6)
_cell_measurement_reflns_used    9958
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.6445
_cell_measurement_theta_min      2.4355
_cell_volume                     4650.7(3)
_computing_cell_refinement       'SAINT (Bruker)'
_computing_data_collection       'Apex2 (Bruker)'
_computing_data_reduction        'SAINT (Bruker)'
_computing_publication_material  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_av_unetI/netI     0.0278
_diffrn_reflns_laue_measured_fraction_full 1.000
_diffrn_reflns_laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            58983
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.680
_diffrn_reflns_theta_min         1.654
_diffrn_source                   'fine-focus tube'
_exptl_absorpt_coefficient_mu    0.136
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.7089
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_description       prism
_exptl_crystal_F_000             2039
_exptl_crystal_size_max          0.045
_exptl_crystal_size_mid          0.035
_exptl_crystal_size_min          0.025
_refine_diff_density_max         0.902
_refine_diff_density_min         -0.487
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     742
_refine_ls_number_reflns         13168
_refine_ls_number_restraints     44
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0903
_refine_ls_R_factor_gt           0.0655
_refine_ls_shift/su_max          0.054
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1217P)²+2.1106P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1922
_refine_ls_wR_factor_ref         0.2180
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9605
_reflns_number_total             13168
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5dt03054d2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7036700--7036702.cif.'
_cod_database_code               7036700
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.994
_shelx_estimated_absorpt_t_max   0.997
_shelxl_version_number           2014/6
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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_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
N1 N 0.6028(3) 1.1192(2) 0.1898(2) 0.1072(13) Uani 1 1 d . . . . .
N2 N 0.9468(2) 0.9940(2) 0.40219(16) 0.0852(10) Uani 1 1 d . . . . .
O1 O 0.61502(13) 0.69785(12) 0.26527(9) 0.0522(5) Uani 1 1 d . . . . .
O2 O 0.68140(9) 0.78925(10) 0.34675(7) 0.0353(3) Uani 1 1 d . . . . .
O3 O 0.40280(13) 0.82470(12) 0.35005(11) 0.0610(6) Uani 1 1 d . . . . .
O4 O 0.49437(11) 0.85692(12) 0.28142(10) 0.0533(5) Uani 1 1 d . . . . .
O5 O 0.33095(17) 0.18908(14) 0.31593(17) 0.0886(8) Uani 1 1 d . . . . .
O6 O 0.19711(13) 0.25174(12) 0.31016(12) 0.0598(5) Uani 1 1 d . . . . .
O7 O 0.27542(14) 0.44269(12) 0.21382(9) 0.0536(4) Uani 1 1 d . . . . .
O8 O 0.32547(16) 0.31400(15) 0.19201(9) 0.0654(6) Uani 1 1 d . . . . .
O9 O 0.76982(16) 0.33394(14) 0.34552(9) 0.0650(6) Uani 1 1 d . . . . .
O10 O 0.7920(2) 0.23463(12) 0.42529(12) 0.0794(8) Uani 1 1 d D . . . .
O11 O 0.90218(11) 0.42373(17) 0.55479(11) 0.0684(6) Uani 1 1 d . . . . .
O12 O 0.94006(12) 0.36988(18) 0.46523(12) 0.0774(7) Uani 1 1 d . . . . .
C60 C 0.1098(14) 0.5313(13) 0.0607(12) 0.150(8) Uani 0.33 1 d D . P A -1
H60A H 0.1010 0.4701 0.0500 0.180 Uiso 0.33 1 calc R U P A -1
H60B H 0.1577 0.5359 0.1036 0.180 Uiso 0.33 1 calc R U P A -1
Cl1 Cl 0.0141(5) 0.5681(4) 0.0744(3) 0.1557(19) Uani 0.33 1 d D . P A -1
Cl2 Cl 0.1507(6) 0.5763(4) 0.0001(5) 0.204(4) Uani 0.33 1 d D . P A -1
C1 C 0.49382(12) 0.65141(11) 0.35750(9) 0.0249(3) Uani 1 1 d . . . . .
C2 C 0.39718(11) 0.63011(12) 0.35897(9) 0.0250(3) Uani 1 1 d . . . . .
C3 C 0.37716(11) 0.54658(12) 0.33311(9) 0.0249(3) Uani 1 1 d . . . . .
C4 C 0.46250(11) 0.50887(12) 0.32204(8) 0.0244(3) Uani 1 1 d . . . . .
C5 C 0.53421(11) 0.56986(12) 0.34183(9) 0.0246(3) Uani 1 1 d . . . . .
C6 C 0.62184(11) 0.54380(11) 0.37537(9) 0.0243(3) Uani 1 1 d . . . . .
C7 C 0.64152(11) 0.45576(11) 0.38659(9) 0.0244(3) Uani 1 1 d . . . . .
C8 C 0.57152(11) 0.39654(11) 0.36730(9) 0.0248(3) Uani 1 1 d . . . . .
C9 C 0.48138(11) 0.42288(12) 0.33264(9) 0.0248(3) Uani 1 1 d . . . . .
C10 C 0.41359(12) 0.36168(12) 0.34846(9) 0.0259(3) Uani 1 1 d . . . . .
C11 C 0.31998(11) 0.40250(12) 0.35951(9) 0.0252(3) Uani 1 1 d . . . . .
C12 C 0.31259(11) 0.49673(12) 0.35419(9) 0.0249(3) Uani 1 1 d . . . . .
C13 C 0.35623(11) 0.65994(11) 0.40932(9) 0.0251(3) Uani 1 1 d . . . . .
C14 C 0.28991(11) 0.60900(12) 0.43128(9) 0.0252(3) Uani 1 1 d . . . . .
C15 C 0.27088(11) 0.52758(12) 0.40568(9) 0.0250(3) Uani 1 1 d . . . . .
C16 C 0.26198(11) 0.45622(12) 0.45036(9) 0.0243(3) Uani 1 1 d . . . . .
C17 C 0.29810(11) 0.38189(12) 0.42573(9) 0.0255(3) Uani 1 1 d . . . . .
C18 C 0.34930(11) 0.32425(11) 0.47165(9) 0.0254(3) Uani 1 1 d . . . . .
C19 C 0.43469(12) 0.28674(11) 0.46081(9) 0.0254(3) Uani 1 1 d . . . . .
C20 C 0.46721(12) 0.30824(11) 0.40447(9) 0.0255(3) Uani 1 1 d . . . . .
C21 C 0.56280(12) 0.32488(11) 0.41200(9) 0.0255(3) Uani 1 1 d . . . . .
C22 C 0.71702(11) 0.44608(12) 0.44864(9) 0.0248(3) Uani 1 1 d . . . . .
C23 C 0.70742(11) 0.36890(12) 0.49716(9) 0.0255(3) Uani 1 1 d . . . . .
C24 C 0.62377(12) 0.31508(11) 0.47454(9) 0.0250(3) Uani 1 1 d . . . . .
C25 C 0.59016(12) 0.29289(11) 0.53233(9) 0.0253(3) Uani 1 1 d . . . . .
C26 C 0.49712(12) 0.27587(11) 0.52537(9) 0.0253(3) Uani 1 1 d . . . . .
C27 C 0.44824(12) 0.29692(11) 0.57928(9) 0.0253(3) Uani 1 1 d . . . . .
C28 C 0.35982(11) 0.33632(11) 0.54256(9) 0.0247(3) Uani 1 1 d . . . . .
C29 C 0.32440(11) 0.40878(11) 0.56613(9) 0.0243(3) Uani 1 1 d . . . . .
C30 C 0.27171(11) 0.46818(12) 0.51955(9) 0.0246(3) Uani 1 1 d . . . . .
C31 C 0.53414(12) 0.73794(12) 0.34910(10) 0.0276(4) Uani 1 1 d . . . . .
C32 C 0.61446(13) 0.73806(12) 0.31495(10) 0.0297(4) Uani 1 1 d . . . . .
C33 C 0.75773(15) 0.79643(17) 0.31389(12) 0.0426(5) Uani 1 1 d . . . . .
H33A H 0.7338 0.8081 0.2650 0.051 Uiso 1 1 calc R U . . .
H33B H 0.7925 0.7424 0.3187 0.051 Uiso 1 1 calc R U . . .
C34 C 0.81974(15) 0.86698(16) 0.34597(12) 0.0412(5) Uani 1 1 d . . . . .
C35 C 0.8614(2) 0.9177(2) 0.30617(15) 0.0713(10) Uani 1 1 d . . . . .
H35 H 0.8475 0.9100 0.2584 0.086 Uiso 1 1 calc R U . . .
C36 C 0.9228(3) 0.9790(3) 0.3362(2) 0.0961(15) Uani 1 1 d . . . . .
H36 H 0.9500 1.0131 0.3076 0.115 Uiso 1 1 calc R U . . .
C37 C 0.9059(2) 0.9465(2) 0.43990(16) 0.0685(9) Uani 1 1 d . . . . .
H37 H 0.9212 0.9559 0.4874 0.082 Uiso 1 1 calc R U . . .
C38 C 0.84200(19) 0.88373(19) 0.41453(13) 0.0539(6) Uani 1 1 d . . . . .
H38 H 0.8138 0.8525 0.4441 0.065 Uiso 1 1 calc R U . . .
C39 C 0.46881(14) 0.81131(13) 0.32860(11) 0.0342(4) Uani 1 1 d . . . . .
C40 C 0.43732(19) 0.92901(19) 0.25355(19) 0.0664(9) Uani 1 1 d . . . . .
H40A H 0.4076 0.9528 0.2881 0.080 Uiso 1 1 calc R U . . .
H40B H 0.3885 0.9108 0.2141 0.080 Uiso 1 1 calc R U . . .
C41 C 0.49648(17) 0.99462(16) 0.23231(13) 0.0469(6) Uani 1 1 d . . . . .
C42 C 0.5700(2) 0.9745(2) 0.20550(17) 0.0611(7) Uani 1 1 d . . . . .
H42 H 0.5863 0.9169 0.2008 0.073 Uiso 1 1 calc R U . . .
C43 C 0.6195(3) 1.0388(3) 0.1857(2) 0.0891(12) Uani 1 1 d . . . . .
H43 H 0.6701 1.0233 0.1674 0.107 Uiso 1 1 calc R U . . .
C44 C 0.5316(4) 1.1386(2) 0.2152(3) 0.0980(14) Uani 1 1 d . . . . .
H44 H 0.5173 1.1970 0.2187 0.118 Uiso 1 1 calc R U . . .
C45 C 0.4768(3) 1.0795(2) 0.23704(18) 0.0707(9) Uani 1 1 d . . . . .
H45 H 0.4266 1.0971 0.2549 0.085 Uiso 1 1 calc R U . . .
C46 C 0.32021(12) 0.34001(13) 0.30344(9) 0.0293(4) Uani 1 1 d . . . . .
C47 C 0.28408(16) 0.25104(15) 0.30958(11) 0.0391(5) Uani 1 1 d . . . . .
C48 C 0.1532(3) 0.1709(2) 0.3192(2) 0.0825(11) Uani 1 1 d D . . . .
H48A H 0.0856 0.1784 0.3055 0.099 Uiso 0.533(16) 1 calc R U P B 1
H48B H 0.1702 0.1283 0.2884 0.099 Uiso 0.533(16) 1 calc R U P B 1
H48C H 0.1097 0.1539 0.2764 0.099 Uiso 0.467(16) 1 calc R U P B 2
H48D H 0.2001 0.1258 0.3322 0.099 Uiso 0.467(16) 1 calc R U P B 2
C49 C 0.1775(13) 0.1378(8) 0.3878(4) 0.125(6) Uani 0.533(16) 1 d D U P B 1
H49A H 0.2414 0.1180 0.3983 0.188 Uiso 0.533(16) 1 calc R U P B 1
H49B H 0.1367 0.0903 0.3917 0.188 Uiso 0.533(16) 1 calc R U P B 1
H49C H 0.1707 0.1827 0.4196 0.188 Uiso 0.533(16) 1 calc R U P B 1
C52 C 0.3912(7) 0.3638(10) 0.1065(5) 0.078(4) Uani 0.366(13) 1 d D U P C 1
H52A H 0.4099 0.4171 0.1307 0.117 Uiso 0.366(13) 1 calc R U P C 1
H52B H 0.3802 0.3737 0.0576 0.117 Uiso 0.366(13) 1 calc R U P C 1
H52C H 0.4401 0.3215 0.1203 0.117 Uiso 0.366(13) 1 calc R U P C 1
C55 C 0.8177(14) 0.1669(8) 0.3839(8) 0.082(4) Uani 0.48(3) 1 d D U P D 1
H55A H 0.8384 0.1893 0.3445 0.099 Uiso 0.48(3) 1 calc R U P D 1
H55B H 0.8652 0.1286 0.4107 0.099 Uiso 0.48(3) 1 calc R U P D 1
C56 C 0.7271(16) 0.1263(18) 0.3642(17) 0.180(11) Uani 0.48(3) 1 d D U P D 1
H56A H 0.7152 0.0949 0.4028 0.269 Uiso 0.48(3) 1 calc R U P D 1
H56B H 0.7258 0.0871 0.3265 0.269 Uiso 0.48(3) 1 calc R U P D 1
H56C H 0.6797 0.1699 0.3500 0.269 Uiso 0.48(3) 1 calc R U P D 1
C59 C 1.0770(4) 0.3067(4) 0.5258(4) 0.074(2) Uani 0.598(11) 1 d D U P E 1
H59A H 1.0577 0.2973 0.5680 0.110 Uiso 0.598(11) 1 calc R U P E 1
H59B H 1.1442 0.3116 0.5356 0.110 Uiso 0.598(11) 1 calc R U P E 1
H59C H 1.0570 0.2588 0.4950 0.110 Uiso 0.598(11) 1 calc R U P E 1
C69 C 0.1047(13) 0.1829(10) 0.3718(8) 0.128(6) Uani 0.467(16) 1 d D U P B 2
H69A H 0.1488 0.1824 0.4161 0.192 Uiso 0.467(16) 1 calc R U P B 2
H69B H 0.0601 0.1369 0.3700 0.192 Uiso 0.467(16) 1 calc R U P B 2
H69C H 0.0724 0.2375 0.3653 0.192 Uiso 0.467(16) 1 calc R U P B 2
C72 C 0.3836(5) 0.2950(6) 0.0946(3) 0.083(3) Uani 0.634(13) 1 d D U P C 2
H72A H 0.4443 0.3160 0.1185 0.124 Uiso 0.634(13) 1 calc R U P C 2
H72B H 0.3734 0.3077 0.0462 0.124 Uiso 0.634(13) 1 calc R U P C 2
H72C H 0.3807 0.2335 0.1010 0.124 Uiso 0.634(13) 1 calc R U P C 2
C75 C 0.7681(18) 0.1699(7) 0.3683(8) 0.088(5) Uani 0.52(3) 1 d D U P D 2
H75A H 0.7327 0.1986 0.3269 0.105 Uiso 0.52(3) 1 calc R U P D 2
H75B H 0.8258 0.1482 0.3586 0.105 Uiso 0.52(3) 1 calc R U P D 2
C76 C 0.7143(11) 0.0982(8) 0.3837(9) 0.097(4) Uani 0.52(3) 1 d D U P D 2
H76A H 0.7479 0.0705 0.4255 0.146 Uiso 0.52(3) 1 calc R U P D 2
H76B H 0.7041 0.0573 0.3463 0.146 Uiso 0.52(3) 1 calc R U P D 2
H76C H 0.6549 0.1186 0.3896 0.146 Uiso 0.52(3) 1 calc R U P D 2
C79 C 1.0833(6) 0.3090(7) 0.4641(8) 0.097(5) Uani 0.402(11) 1 d D U P E 2
H79A H 1.0593 0.2539 0.4743 0.145 Uiso 0.402(11) 1 calc R U P E 2
H79B H 1.1501 0.3106 0.4825 0.145 Uiso 0.402(11) 1 calc R U P E 2
H79C H 1.0696 0.3171 0.4149 0.145 Uiso 0.402(11) 1 calc R U P E 2
C50 C 0.30320(13) 0.37350(15) 0.23133(10) 0.0355(4) Uani 1 1 d . . . . .
C51 C 0.3143(3) 0.3356(3) 0.12105(15) 0.0824(11) Uani 1 1 d D . . . .
H51A H 0.2929 0.2846 0.0932 0.099 Uiso 0.533(16) 1 calc R U P B 1
H51B H 0.2661 0.3797 0.1086 0.099 Uiso 0.533(16) 1 calc R U P B 1
H51C H 0.2528 0.3173 0.0950 0.099 Uiso 0.467(16) 1 calc R U P B 2
H51D H 0.3187 0.3979 0.1162 0.099 Uiso 0.467(16) 1 calc R U P B 2
C58 C 1.03828(18) 0.3795(3) 0.4961(2) 0.0900(13) Uani 1 1 d D . . . .
H58A H 1.0702 0.3969 0.4608 0.108 Uiso 0.533(16) 1 calc R U P B 1
H58B H 1.0469 0.4251 0.5305 0.108 Uiso 0.533(16) 1 calc R U P B 1
H58C H 1.0511 0.3725 0.5458 0.108 Uiso 0.467(16) 1 calc R U P B 2
H58D H 1.0606 0.4359 0.4856 0.108 Uiso 0.467(16) 1 calc R U P B 2
C53 C 0.78498(12) 0.37324(12) 0.46120(10) 0.0282(4) Uani 1 1 d . . . . .
C54 C 0.78096(14) 0.31224(14) 0.40287(11) 0.0353(4) Uani 1 1 d . . . . .
C57 C 0.88168(13) 0.39113(14) 0.50123(11) 0.0351(4) Uani 1 1 d . . . . .
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'
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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C43 N1 C44 115.8(3) . .
C37 N2 C36 115.8(3) . .
C32 O2 C33 113.98(16) . .
C39 O4 C40 117.53(18) . .
C47 O6 C48 118.2(3) . .
C50 O8 C51 116.6(2) . .
C54 O10 C55 120.8(6) . .
C54 O10 C75 112.0(7) . .
C57 O12 C58 118.0(2) . .
Cl1 C60 Cl2 117.9(15) . .
Cl1 C60 H60A 107.9 . .
Cl2 C60 H60A 107.9 . .
Cl1 C60 H60B 107.8 . .
Cl2 C60 H60B 107.8 . .
H60A C60 H60B 107.2 . .
C5 C1 C2 104.80(15) . .
C5 C1 C31 124.05(14) . .
C2 C1 C31 128.17(15) . .
C5 C1 C27 116.33(14) . 3_666
C2 C1 C27 116.32(14) . 3_666
C31 C1 C27 58.44(11) . 3_666
C13 C2 C3 119.52(15) . .
C13 C2 C1 122.44(17) . .
C3 C2 C1 108.71(15) . .
C12 C3 C2 120.64(16) . .
C12 C3 C4 120.72(16) . .
C2 C3 C4 108.38(15) . .
C9 C4 C5 120.10(16) . .
C9 C4 C3 121.39(15) . .
C5 C4 C3 107.87(15) . .
C6 C5 C4 119.95(16) . .
C6 C5 C1 122.35(16) . .
C4 C5 C1 109.03(14) . .
C5 C6 C7 120.09(16) . .
C5 C6 C29 121.19(16) . 3_666
C7 C6 C29 108.20(15) . 3_666
C8 C7 C6 119.72(15) . .
C8 C7 C22 122.73(16) . .
C6 C7 C22 108.78(16) . .
C7 C8 C9 120.36(16) . .
C7 C8 C21 120.81(16) . .
C9 C8 C21 108.38(14) . .
C4 C9 C8 119.56(16) . .
C4 C9 C10 122.73(15) . .
C8 C9 C10 108.52(15) . .
C20 C10 C9 105.10(14) . .
C20 C10 C46 125.90(16) . .
C9 C10 C46 126.37(16) . .
C20 C10 C11 116.70(14) . .
C9 C10 C11 115.65(15) . .
C46 C10 C11 57.64(11) . .
C12 C11 C17 104.67(14) . .
C12 C11 C46 127.54(16) . .
C17 C11 C46 125.43(16) . .
C12 C11 C10 116.17(14) . .
C17 C11 C10 115.11(15) . .
C46 C11 C10 58.22(11) . .
C3 C12 C15 119.46(17) . .
C3 C12 C11 122.69(15) . .
C15 C12 C11 108.91(15) . .
C2 C13 C14 119.98(17) . .
C2 C13 C25 120.89(15) . 3_666
C14 C13 C25 108.62(15) . 3_666
C15 C14 C13 119.87(15) . .
C15 C14 C23 122.59(16) . 3_666
C13 C14 C23 108.37(16) . 3_666
C14 C15 C12 120.25(16) . .
C14 C15 C16 121.01(16) . .
C12 C15 C16 108.21(16) . .
C30 C16 C17 120.49(16) . .
C30 C16 C15 121.16(16) . .
C17 C16 C15 108.21(15) . .
C18 C17 C16 119.51(16) . .
C18 C17 C11 122.79(15) . .
C16 C17 C11 108.64(15) . .
C17 C18 C28 120.10(16) . .
C17 C18 C19 121.33(15) . .
C28 C18 C19 108.30(15) . .
C20 C19 C26 120.40(16) . .
C20 C19 C18 120.85(16) . .
C26 C19 C18 108.19(15) . .
C19 C20 C21 119.71(17) . .
C19 C20 C10 122.56(15) . .
C21 C20 C10 108.82(15) . .
C24 C21 C20 120.17(16) . .
C24 C21 C8 121.01(16) . .
C20 C21 C8 107.95(15) . .
C7 C22 C30 105.06(14) . 3_666
C7 C22 C53 124.40(16) . .
C30 C22 C53 127.71(16) 3_666 .
C7 C22 C23 116.17(14) . .
C30 C22 C23 116.14(14) 3_666 .
C53 C22 C23 58.21(11) . .
C14 C23 C24 105.08(14) 3_666 .
C14 C23 C53 128.07(16) 3_666 .
C24 C23 C53 124.12(16) . .
C14 C23 C22 116.20(15) 3_666 .
C24 C23 C22 115.82(15) . .
C53 C23 C22 58.27(11) . .
C21 C24 C25 119.90(15) . .
C21 C24 C23 122.74(16) . .
C25 C24 C23 108.65(16) . .
C26 C25 C24 120.22(17) . .
C26 C25 C13 121.45(16) . 3_666
C24 C25 C13 108.03(15) . 3_666
C25 C26 C19 119.36(16) . .
C25 C26 C27 122.38(17) . .
C19 C26 C27 108.68(15) . .
C28 C27 C26 104.85(15) . .
C28 C27 C31 124.15(14) . 3_666
C26 C27 C31 128.29(15) . 3_666
C28 C27 C1 116.07(15) . 3_666
C26 C27 C1 115.99(14) . 3_666
C31 C27 C1 58.28(11) 3_666 3_666
C29 C28 C18 119.90(16) . .
C29 C28 C27 122.32(16) . .
C18 C28 C27 108.81(15) . .
C28 C29 C30 120.34(16) . .
C28 C29 C6 121.02(15) . 3_666
C30 C29 C6 108.23(15) . 3_666
C16 C30 C29 119.33(16) . .
C16 C30 C22 122.36(16) . 3_666
C29 C30 C22 108.58(15) . 3_666
C39 C31 C1 118.10(15) . .
C39 C31 C27 119.71(16) . 3_666
C1 C31 C27 63.28(12) . 3_666
C39 C31 C32 113.77(15) . .
C1 C31 C32 115.48(15) . .
C27 C31 C32 117.44(15) 3_666 .
O1 C32 O2 125.30(17) . .
O1 C32 C31 123.33(18) . .
O2 C32 C31 111.36(16) . .
O2 C33 C34 109.30(18) . .
O2 C33 H33A 109.8 . .
C34 C33 H33A 109.8 . .
O2 C33 H33B 109.8 . .
C34 C33 H33B 109.8 . .
H33A C33 H33B 108.3 . .
C38 C34 C35 116.5(2) . .
C38 C34 C33 124.0(2) . .
C35 C34 C33 119.5(2) . .
C36 C35 C34 119.5(3) . .
C36 C35 H35 120.2 . .
C34 C35 H35 120.2 . .
N2 C36 C35 124.5(3) . .
N2 C36 H36 117.7 . .
C35 C36 H36 117.7 . .
N2 C37 C38 124.2(3) . .
N2 C37 H37 117.9 . .
C38 C37 H37 117.9 . .
C34 C38 C37 119.5(2) . .
C34 C38 H38 120.3 . .
C37 C38 H38 120.3 . .
O3 C39 O4 125.22(19) . .
O3 C39 C31 125.11(18) . .
O4 C39 C31 109.63(16) . .
O4 C40 C41 108.71(19) . .
O4 C40 H40A 109.9 . .
C41 C40 H40A 109.9 . .
O4 C40 H40B 109.9 . .
C41 C40 H40B 109.9 . .
H40A C40 H40B 108.3 . .
C45 C41 C42 117.1(3) . .
C45 C41 C40 120.1(3) . .
C42 C41 C40 122.7(2) . .
C43 C42 C41 119.0(3) . .
C43 C42 H42 120.5 . .
C41 C42 H42 120.5 . .
N1 C43 C42 125.2(4) . .
N1 C43 H43 117.4 . .
C42 C43 H43 117.4 . .
N1 C44 C45 124.3(4) . .
N1 C44 H44 117.9 . .
C45 C44 H44 117.9 . .
C41 C45 C44 118.6(3) . .
C41 C45 H45 120.7 . .
C44 C45 H45 120.7 . .
C11 C46 C10 64.14(12) . .
C11 C46 C47 118.43(16) . .
C10 C46 C47 116.97(17) . .
C11 C46 C50 118.18(17) . .
C10 C46 C50 115.00(15) . .
C47 C46 C50 114.72(17) . .
O5 C47 O6 124.7(2) . .
O5 C47 C46 123.6(2) . .
O6 C47 C46 111.6(2) . .
C69 C48 O6 107.4(6) . .
C49 C48 O6 114.5(4) . .
C49 C48 H48A 108.6 . .
O6 C48 H48A 108.6 . .
C49 C48 H48B 108.6 . .
O6 C48 H48B 108.6 . .
H48A C48 H48B 107.6 . .
C69 C48 H48C 110.2 . .
O6 C48 H48C 110.2 . .
C69 C48 H48D 110.3 . .
O6 C48 H48D 110.2 . .
H48C C48 H48D 108.5 . .
C48 C49 H49A 109.5 . .
C48 C49 H49B 109.5 . .
H49A C49 H49B 109.5 . .
C48 C49 H49C 109.5 . .
H49A C49 H49C 109.5 . .
H49B C49 H49C 109.5 . .
C51 C52 H52A 109.5 . .
C51 C52 H52B 109.5 . .
H52A C52 H52B 109.5 . .
C51 C52 H52C 109.5 . .
H52A C52 H52C 109.5 . .
H52B C52 H52C 109.5 . .
C56 C55 O10 97.1(12) . .
C56 C55 H55A 112.3 . .
O10 C55 H55A 112.4 . .
C56 C55 H55B 112.4 . .
O10 C55 H55B 112.3 . .
H55A C55 H55B 109.9 . .
C55 C56 H56A 109.4 . .
C55 C56 H56B 109.5 . .
H56A C56 H56B 109.5 . .
C55 C56 H56C 109.5 . .
H56A C56 H56C 109.5 . .
H56B C56 H56C 109.5 . .
C58 C59 H59A 109.5 . .
C58 C59 H59B 109.5 . .
H59A C59 H59B 109.5 . .
C58 C59 H59C 109.5 . .
H59A C59 H59C 109.5 . .
H59B C59 H59C 109.5 . .
C48 C69 H69A 109.5 . .
C48 C69 H69B 109.5 . .
H69A C69 H69B 109.5 . .
C48 C69 H69C 109.5 . .
H69A C69 H69C 109.5 . .
H69B C69 H69C 109.5 . .
C51 C72 H72A 109.5 . .
C51 C72 H72B 109.5 . .
H72A C72 H72B 109.5 . .
C51 C72 H72C 109.5 . .
H72A C72 H72C 109.5 . .
H72B C72 H72C 109.5 . .
C76 C75 O10 113.3(10) . .
C76 C75 H75A 108.9 . .
O10 C75 H75A 108.9 . .
C76 C75 H75B 108.9 . .
O10 C75 H75B 108.9 . .
H75A C75 H75B 107.7 . .
C75 C76 H76A 109.5 . .
C75 C76 H76B 109.5 . .
H76A C76 H76B 109.5 . .
C75 C76 H76C 109.5 . .
H76A C76 H76C 109.5 . .
H76B C76 H76C 109.5 . .
C58 C79 H79A 109.5 . .
C58 C79 H79B 109.5 . .
H79A C79 H79B 109.5 . .
C58 C79 H79C 109.5 . .
H79A C79 H79C 109.5 . .
H79B C79 H79C 109.5 . .
O7 C50 O8 126.0(2) . .
O7 C50 C46 124.9(2) . .
O8 C50 C46 109.1(2) . .
C52 C51 O8 113.5(5) . .
C72 C51 O8 110.3(4) . .
C52 C51 H51A 108.9 . .
O8 C51 H51A 108.9 . .
C52 C51 H51B 108.9 . .
O8 C51 H51B 108.9 . .
H51A C51 H51B 107.7 . .
C72 C51 H51C 109.6 . .
O8 C51 H51C 109.6 . .
C72 C51 H51D 109.6 . .
O8 C51 H51D 109.6 . .
H51C C51 H51D 108.1 . .
C59 C58 O12 112.5(4) . .
O12 C58 C79 104.1(5) . .
C59 C58 H58A 109.1 . .
O12 C58 H58A 109.1 . .
C59 C58 H58B 109.1 . .
O12 C58 H58B 109.1 . .
H58A C58 H58B 107.8 . .
O12 C58 H58C 110.9 . .
C79 C58 H58C 110.9 . .
O12 C58 H58D 110.9 . .
C79 C58 H58D 110.9 . .
H58C C58 H58D 109.0 . .
C57 C53 C23 119.70(16) . .
C57 C53 C22 117.98(17) . .
C23 C53 C22 63.52(11) . .
C57 C53 C54 113.25(15) . .
C23 C53 C54 117.18(16) . .
C22 C53 C54 116.62(16) . .
O9 C54 O10 126.2(2) . .
O9 C54 C53 123.7(2) . .
O10 C54 C53 110.08(19) . .
O11 C57 O12 124.5(2) . .
O11 C57 C53 125.89(18) . .
O12 C57 C53 109.43(19) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N1 C43 1.297(6) .
N1 C44 1.325(6) .
N2 C37 1.321(4) .
N2 C36 1.325(5) .
O1 C32 1.194(3) .
O2 C32 1.328(2) .
O2 C33 1.458(2) .
O3 C39 1.189(2) .
O4 C39 1.325(2) .
O4 C40 1.452(3) .
O5 C47 1.190(3) .
O6 C47 1.304(3) .
O6 C48 1.465(3) .
O7 C50 1.190(3) .
O8 C50 1.324(3) .
O8 C51 1.452(3) .
O9 C54 1.188(3) .
O10 C54 1.301(3) .
O10 C55 1.465(10) .
O10 C75 1.521(10) .
O11 C57 1.176(3) .
O12 C57 1.309(3) .
O12 C58 1.462(3) .
C60 Cl1 1.629(16) .
C60 Cl2 1.660(16) .
C60 H60A 0.9900 .
C60 H60B 0.9900 .
C1 C5 1.486(3) .
C1 C2 1.491(2) .
C1 C31 1.516(2) .
C1 C27 1.592(3) 3_666
C2 C13 1.393(2) .
C2 C3 1.422(3) .
C3 C12 1.389(2) .
C3 C4 1.473(2) .
C4 C9 1.390(3) .
C4 C5 1.425(2) .
C5 C6 1.388(2) .
C6 C7 1.424(3) .
C6 C29 1.471(3) 3_666
C7 C8 1.387(2) .
C7 C22 1.487(2) .
C8 C9 1.427(2) .
C8 C21 1.474(2) .
C9 C10 1.489(2) .
C10 C20 1.488(3) .
C10 C46 1.516(2) .
C10 C11 1.605(2) .
C11 C12 1.490(3) .
C11 C17 1.494(2) .
C11 C46 1.506(3) .
C12 C15 1.425(2) .
C13 C14 1.427(2) .
C13 C25 1.466(3) 3_666
C14 C15 1.388(3) .
C14 C23 1.487(3) 3_666
C15 C16 1.471(2) .
C16 C30 1.392(2) .
C16 C17 1.429(2) .
C17 C18 1.393(3) .
C18 C28 1.425(3) .
C18 C19 1.471(2) .
C19 C20 1.388(2) .
C19 C26 1.428(3) .
C20 C21 1.426(2) .
C21 C24 1.386(3) .
C22 C30 1.489(3) 3_666
C22 C53 1.514(2) .
C22 C23 1.593(2) .
C23 C14 1.487(3) 3_666
C23 C24 1.491(2) .
C23 C53 1.513(2) .
C24 C25 1.427(2) .
C25 C26 1.391(2) .
C25 C13 1.466(3) 3_666
C26 C27 1.492(2) .
C27 C28 1.491(2) .
C27 C31 1.519(2) 3_666
C27 C1 1.592(3) 3_666
C28 C29 1.390(3) .
C29 C30 1.428(2) .
C29 C6 1.471(3) 3_666
C30 C22 1.489(3) 3_666
C31 C39 1.507(3) .
C31 C27 1.519(2) 3_666
C31 C32 1.524(2) .
C33 C34 1.494(3) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 C38 1.379(4) .
C34 C35 1.385(3) .
C35 C36 1.372(4) .
C35 H35 0.9500 .
C36 H36 0.9500 .
C37 C38 1.386(4) .
C37 H37 0.9500 .
C38 H38 0.9500 .
C40 C41 1.490(3) .
C40 H40A 0.9900 .
C40 H40B 0.9900 .
C41 C45 1.377(4) .
C41 C42 1.376(4) .
C42 C43 1.371(4) .
C42 H42 0.9500 .
C43 H43 0.9500 .
C44 C45 1.381(6) .
C44 H44 0.9500 .
C45 H45 0.9500 .
C46 C47 1.518(3) .
C46 C50 1.521(3) .
C48 C69 1.440(10) .
C48 C49 1.451(10) .
C48 H48A 0.9900 .
C48 H48B 0.9900 .
C48 H48C 0.9900 .
C48 H48D 0.9900 .
C49 H49A 0.9800 .
C49 H49B 0.9800 .
C49 H49C 0.9800 .
C52 C51 1.331(8) .
C52 H52A 0.9800 .
C52 H52B 0.9800 .
C52 H52C 0.9800 .
C55 C56 1.466(14) .
C55 H55A 0.9900 .
C55 H55B 0.9900 .
C56 H56A 0.9800 .
C56 H56B 0.9800 .
C56 H56C 0.9800 .
C59 C58 1.359(7) .
C59 H59A 0.9800 .
C59 H59B 0.9800 .
C59 H59C 0.9800 .
C69 H69A 0.9800 .
C69 H69B 0.9800 .
C69 H69C 0.9800 .
C72 C51 1.426(6) .
C72 H72A 0.9800 .
C72 H72B 0.9800 .
C72 H72C 0.9800 .
C75 C76 1.464(11) .
C75 H75A 0.9900 .
C75 H75B 0.9900 .
C76 H76A 0.9800 .
C76 H76B 0.9800 .
C76 H76C 0.9800 .
C79 C58 1.521(9) .
C79 H79A 0.9800 .
C79 H79B 0.9800 .
C79 H79C 0.9800 .
C51 H51A 0.9900 .
C51 H51B 0.9900 .
C51 H51C 0.9900 .
C51 H51D 0.9900 .
C58 H58A 0.9900 .
C58 H58B 0.9900 .
C58 H58C 0.9900 .
C58 H58D 0.9900 .
C53 C57 1.508(3) .
C53 C54 1.516(3) .
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_4
C5 C1 C2 C13 135.71(17) . .
C31 C1 C2 C13 -63.5(3) . .
C27 C1 C2 C13 5.7(2) 3_666 .
C5 C1 C2 C3 -10.55(18) . .
C31 C1 C2 C3 150.20(18) . .
C27 C1 C2 C3 -140.53(15) 3_666 .
C13 C2 C3 C12 4.4(3) . .
C1 C2 C3 C12 151.82(16) . .
C13 C2 C3 C4 -140.92(16) . .
C1 C2 C3 C4 6.49(19) . .
C12 C3 C4 C9 -0.4(3) . .
C2 C3 C4 C9 144.91(17) . .
C12 C3 C4 C5 -144.88(17) . .
C2 C3 C4 C5 0.42(19) . .
C9 C4 C5 C6 -3.8(2) . .
C3 C4 C5 C6 141.20(16) . .
C9 C4 C5 C1 -152.24(15) . .
C3 C4 C5 C1 -7.20(19) . .
C2 C1 C5 C6 -136.65(16) . .
C31 C1 C5 C6 61.6(2) . .
C27 C1 C5 C6 -6.7(2) 3_666 .
C2 C1 C5 C4 10.85(18) . .
C31 C1 C5 C4 -150.92(16) . .
C27 C1 C5 C4 140.82(14) 3_666 .
C4 C5 C6 C7 3.6(2) . .
C1 C5 C6 C7 147.71(16) . .
C4 C5 C6 C29 -137.02(17) . 3_666
C1 C5 C6 C29 7.1(2) . 3_666
C5 C6 C7 C8 -3.6(2) . .
C29 C6 C7 C8 141.51(16) 3_666 .
C5 C6 C7 C22 -152.03(15) . .
C29 C6 C7 C22 -6.88(17) 3_666 .
C6 C7 C8 C9 3.8(2) . .
C22 C7 C8 C9 147.69(16) . .
C6 C7 C8 C21 -136.93(17) . .
C22 C7 C8 C21 6.9(2) . .
C5 C4 C9 C8 4.0(2) . .
C3 C4 C9 C8 -136.29(17) . .
C5 C4 C9 C10 146.99(17) . .
C3 C4 C9 C10 6.7(3) . .
C7 C8 C9 C4 -4.1(2) . .
C21 C8 C9 C4 141.02(16) . .
C7 C8 C9 C10 -151.78(16) . .
C21 C8 C9 C10 -6.70(19) . .
C4 C9 C10 C20 -135.75(17) . .
C8 C9 C10 C20 10.73(19) . .
C4 C9 C10 C46 61.9(3) . .
C8 C9 C10 C46 -151.60(17) . .
C4 C9 C10 C11 -5.5(2) . .
C8 C9 C10 C11 140.96(15) . .
C20 C10 C11 C12 123.10(17) . .
C9 C10 C11 C12 -1.3(2) . .
C46 C10 C11 C12 -119.62(18) . .
C20 C10 C11 C17 0.3(2) . .
C9 C10 C11 C17 -124.11(17) . .
C46 C10 C11 C17 117.57(18) . .
C20 C10 C11 C46 -117.28(18) . .
C9 C10 C11 C46 118.32(18) . .
C2 C3 C12 C15 -4.4(2) . .
C4 C3 C12 C15 136.73(18) . .
C2 C3 C12 C11 -147.97(17) . .
C4 C3 C12 C11 -6.9(3) . .
C17 C11 C12 C3 135.52(17) . .
C46 C11 C12 C3 -61.3(2) . .
C10 C11 C12 C3 7.4(2) . .
C17 C11 C12 C15 -11.37(18) . .
C46 C11 C12 C15 151.77(16) . .
C10 C11 C12 C15 -139.49(15) . .
C3 C2 C13 C14 -4.3(2) . .
C1 C2 C13 C14 -147.10(17) . .
C3 C2 C13 C25 136.48(17) . 3_666
C1 C2 C13 C25 -6.3(3) . 3_666
C2 C13 C14 C15 4.3(3) . .
C25 C13 C14 C15 -140.78(16) 3_666 .
C2 C13 C14 C23 151.98(16) . 3_666
C25 C13 C14 C23 6.92(19) 3_666 3_666
C13 C14 C15 C12 -4.3(3) . .
C23 C14 C15 C12 -147.25(16) 3_666 .
C13 C14 C15 C16 136.33(17) . .
C23 C14 C15 C16 -6.7(2) 3_666 .
C3 C12 C15 C14 4.3(2) . .
C11 C12 C15 C14 152.47(16) . .
C3 C12 C15 C16 -140.72(16) . .
C11 C12 C15 C16 7.42(19) . .
C14 C15 C16 C30 0.5(2) . .
C12 C15 C16 C30 145.20(16) . .
C14 C15 C16 C17 -144.94(16) . .
C12 C15 C16 C17 -0.20(19) . .
C30 C16 C17 C18 -4.8(2) . .
C15 C16 C17 C18 140.89(15) . .
C30 C16 C17 C11 -152.73(15) . .
C15 C16 C17 C11 -7.06(18) . .
C12 C11 C17 C18 -135.46(17) . .
C46 C11 C17 C18 60.9(2) . .
C10 C11 C17 C18 -6.7(2) . .
C12 C11 C17 C16 11.21(18) . .
C46 C11 C17 C16 -152.39(16) . .
C10 C11 C17 C16 139.97(15) . .
C16 C17 C18 C28 4.5(2) . .
C11 C17 C18 C28 147.76(16) . .
C16 C17 C18 C19 -136.55(17) . .
C11 C17 C18 C19 6.7(3) . .
C17 C18 C19 C20 0.4(3) . .
C28 C18 C19 C20 -144.62(17) . .
C17 C18 C19 C26 145.18(17) . .
C28 C18 C19 C26 0.12(19) . .
C26 C19 C20 C21 -4.0(3) . .
C18 C19 C20 C21 136.48(18) . .
C26 C19 C20 C10 -147.65(18) . .
C18 C19 C20 C10 -7.1(3) . .
C9 C10 C20 C19 136.08(17) . .
C46 C10 C20 C19 -61.5(3) . .
C11 C10 C20 C19 6.5(2) . .
C9 C10 C20 C21 -10.93(19) . .
C46 C10 C20 C21 151.51(17) . .
C11 C10 C20 C21 -140.54(16) . .
C19 C20 C21 C24 3.6(3) . .
C10 C20 C21 C24 151.67(17) . .
C19 C20 C21 C8 -140.99(17) . .
C10 C20 C21 C8 7.1(2) . .
C7 C8 C21 C24 0.4(2) . .
C9 C8 C21 C24 -144.45(16) . .
C7 C8 C21 C20 144.65(16) . .
C9 C8 C21 C20 -0.2(2) . .
C8 C7 C22 C30 -136.74(16) . 3_666
C6 C7 C22 C30 10.50(17) . 3_666
C8 C7 C22 C53 61.1(2) . .
C6 C7 C22 C53 -151.68(16) . .
C8 C7 C22 C23 -6.9(2) . .
C6 C7 C22 C23 140.34(14) . .
C7 C22 C23 C14 -123.89(16) . 3_666
C30 C22 C23 C14 0.4(2) 3_666 3_666
C53 C22 C23 C14 120.25(17) . 3_666
C7 C22 C23 C24 0.2(2) . .
C30 C22 C23 C24 124.49(16) 3_666 .
C53 C22 C23 C24 -115.68(17) . .
C7 C22 C23 C53 115.86(17) . .
C30 C22 C23 C53 -119.82(17) 3_666 .
C20 C21 C24 C25 -3.5(3) . .
C8 C21 C24 C25 136.43(17) . .
C20 C21 C24 C23 -147.43(17) . .
C8 C21 C24 C23 -7.5(2) . .
C14 C23 C24 C21 136.52(17) 3_666 .
C53 C23 C24 C21 -60.9(2) . .
C22 C23 C24 C21 6.9(2) . .
C14 C23 C24 C25 -10.88(18) 3_666 .
C53 C23 C24 C25 151.66(16) . .
C22 C23 C24 C25 -140.55(15) . .
C21 C24 C25 C26 4.0(3) . .
C23 C24 C25 C26 152.50(16) . .
C21 C24 C25 C13 -141.54(17) . 3_666
C23 C24 C25 C13 6.94(19) . 3_666
C24 C25 C26 C19 -4.5(3) . .
C13 C25 C26 C19 136.45(18) 3_666 .
C24 C25 C26 C27 -146.82(17) . .
C13 C25 C26 C27 -5.9(3) 3_666 .
C20 C19 C26 C25 4.5(3) . .
C18 C19 C26 C25 -140.39(17) . .
C20 C19 C26 C27 151.56(16) . .
C18 C19 C26 C27 6.63(19) . .
C25 C26 C27 C28 135.35(17) . .
C19 C26 C27 C28 -10.47(19) . .
C25 C26 C27 C31 -63.0(3) . 3_666
C19 C26 C27 C31 151.22(18) . 3_666
C25 C26 C27 C1 5.9(2) . 3_666
C19 C26 C27 C1 -139.89(15) . 3_666
C17 C18 C28 C29 -4.5(2) . .
C19 C18 C28 C29 141.09(16) . .
C17 C18 C28 C27 -152.40(15) . .
C19 C18 C28 C27 -6.83(19) . .
C26 C27 C28 C29 -136.43(16) . .
C31 C27 C28 C29 60.9(2) 3_666 .
C1 C27 C28 C29 -7.0(2) 3_666 .
C26 C27 C28 C18 10.56(18) . .
C31 C27 C28 C18 -152.10(17) 3_666 .
C1 C27 C28 C18 139.94(15) 3_666 .
C18 C28 C29 C30 4.6(2) . .
C27 C28 C29 C30 148.08(16) . .
C18 C28 C29 C6 -136.20(17) . 3_666
C27 C28 C29 C6 7.3(2) . 3_666
C17 C16 C30 C29 4.9(2) . .
C15 C16 C30 C29 -136.37(16) . .
C17 C16 C30 C22 146.95(16) . 3_666
C15 C16 C30 C22 5.7(2) . 3_666
C28 C29 C30 C16 -4.8(2) . .
C6 C29 C30 C16 140.40(15) 3_666 .
C28 C29 C30 C22 -151.61(15) . 3_666
C6 C29 C30 C22 -6.39(17) 3_666 3_666
C5 C1 C31 C39 146.57(18) . .
C2 C1 C31 C39 -10.8(3) . .
C27 C1 C31 C39 -111.11(19) 3_666 .
C5 C1 C31 C27 -102.31(18) . 3_666
C2 C1 C31 C27 100.3(2) . 3_666
C5 C1 C31 C32 7.1(3) . .
C2 C1 C31 C32 -150.33(18) . .
C27 C1 C31 C32 109.36(17) 3_666 .
C33 O2 C32 O1 2.6(3) . .
C33 O2 C32 C31 -176.18(17) . .
C39 C31 C32 O1 -96.5(2) . .
C1 C31 C32 O1 44.8(3) . .
C27 C31 C32 O1 116.5(2) 3_666 .
C39 C31 C32 O2 82.4(2) . .
C1 C31 C32 O2 -136.37(17) . .
C27 C31 C32 O2 -64.7(2) 3_666 .
C32 O2 C33 C34 169.47(19) . .
O2 C33 C34 C38 39.3(3) . .
O2 C33 C34 C35 -143.4(3) . .
C38 C34 C35 C36 1.6(5) . .
C33 C34 C35 C36 -175.9(4) . .
C37 N2 C36 C35 -1.4(7) . .
C34 C35 C36 N2 0.4(7) . .
C36 N2 C37 C38 0.4(6) . .
C35 C34 C38 C37 -2.4(4) . .
C33 C34 C38 C37 174.9(3) . .
N2 C37 C38 C34 1.5(6) . .
C40 O4 C39 O3 0.0(4) . .
C40 O4 C39 C31 177.9(2) . .
C1 C31 C39 O3 41.6(3) . .
C27 C31 C39 O3 -32.1(3) 3_666 .
C32 C31 C39 O3 -178.3(2) . .
C1 C31 C39 O4 -136.36(19) . .
C27 C31 C39 O4 150.03(19) 3_666 .
C32 C31 C39 O4 3.8(3) . .
C39 O4 C40 C41 150.5(3) . .
O4 C40 C41 C45 -146.9(3) . .
O4 C40 C41 C42 35.2(4) . .
C45 C41 C42 C43 0.4(5) . .
C40 C41 C42 C43 178.4(3) . .
C44 N1 C43 C42 -0.2(7) . .
C41 C42 C43 N1 -0.2(7) . .
C43 N1 C44 C45 0.3(7) . .
C42 C41 C45 C44 -0.3(5) . .
C40 C41 C45 C44 -178.3(3) . .
N1 C44 C45 C41 -0.1(7) . .
C12 C11 C46 C10 100.26(19) . .
C17 C11 C46 C10 -99.89(18) . .
C12 C11 C46 C47 -151.64(18) . .
C17 C11 C46 C47 8.2(3) . .
C10 C11 C46 C47 108.1(2) . .
C12 C11 C46 C50 -5.6(3) . .
C17 C11 C46 C50 154.27(17) . .
C10 C11 C46 C50 -105.85(18) . .
C20 C10 C46 C11 101.42(19) . .
C9 C10 C46 C11 -99.78(19) . .
C20 C10 C46 C47 -8.9(3) . .
C9 C10 C46 C47 149.91(18) . .
C11 C10 C46 C47 -110.30(18) . .
C20 C10 C46 C50 -147.90(18) . .
C9 C10 C46 C50 10.9(3) . .
C11 C10 C46 C50 110.68(19) . .
C48 O6 C47 O5 0.0(4) . .
C48 O6 C47 C46 -177.1(2) . .
C11 C46 C47 O5 -113.9(3) . .
C10 C46 C47 O5 -40.3(3) . .
C50 C46 C47 O5 98.9(3) . .
C11 C46 C47 O6 63.1(3) . .
C10 C46 C47 O6 136.8(2) . .
C50 C46 C47 O6 -84.1(2) . .
C47 O6 C48 C69 130.5(10) . .
C47 O6 C48 C49 74.6(9) . .
C54 O10 C55 C56 -104.8(16) . .
C54 O10 C75 C76 -136.8(16) . .
C51 O8 C50 O7 -0.3(4) . .
C51 O8 C50 C46 -179.4(2) . .
C11 C46 C50 O7 -12.5(3) . .
C10 C46 C50 O7 -85.3(3) . .
C47 C46 C50 O7 134.8(2) . .
C11 C46 C50 O8 166.61(18) . .
C10 C46 C50 O8 93.8(2) . .
C47 C46 C50 O8 -46.1(2) . .
C50 O8 C51 C52 95.2(8) . .
C50 O8 C51 C72 146.3(5) . .
C57 O12 C58 C59 94.1(5) . .
C57 O12 C58 C79 148.8(6) . .
C14 C23 C53 C57 8.5(3) 3_666 .
C24 C23 C53 C57 -149.87(18) . .
C22 C23 C53 C57 108.6(2) . .
C14 C23 C53 C22 -100.1(2) 3_666 .
C24 C23 C53 C22 101.51(19) . .
C14 C23 C53 C54 152.04(18) 3_666 .
C24 C23 C53 C54 -6.4(3) . .
C22 C23 C53 C54 -107.88(19) . .
C7 C22 C53 C57 146.97(17) . .
C30 C22 C53 C57 -11.1(3) 3_666 .
C23 C22 C53 C57 -111.23(19) . .
C7 C22 C53 C23 -101.80(18) . .
C30 C22 C53 C23 100.14(19) 3_666 .
C7 C22 C53 C54 6.9(2) . .
C30 C22 C53 C54 -151.13(17) 3_666 .
C23 C22 C53 C54 108.73(18) . .
C55 O10 C54 O9 17.5(11) . .
C75 O10 C54 O9 -12.9(10) . .
C55 O10 C54 C53 -162.0(10) . .
C75 O10 C54 C53 167.6(9) . .
C57 C53 C54 O9 -101.3(3) . .
C23 C53 C54 O9 113.0(2) . .
C22 C53 C54 O9 40.6(3) . .
C57 C53 C54 O10 78.3(2) . .
C23 C53 C54 O10 -67.5(2) . .
C22 C53 C54 O10 -139.8(2) . .
C58 O12 C57 O11 6.3(5) . .
C58 O12 C57 C53 -177.8(3) . .
C23 C53 C57 O11 -21.1(3) . .
C22 C53 C57 O11 52.8(3) . .
C54 C53 C57 O11 -165.9(2) . .
C23 C53 C57 O12 163.1(2) . .
C22 C53 C57 O12 -123.0(2) . .
C54 C53 C57 O12 18.3(3) . .
