#------------------------------------------------------------------------------
#$Date: 2019-09-14 03:10:27 +0300 (Sat, 14 Sep 2019) $
#$Revision: 218280 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/41/7124156.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_7124156
loop_
_publ_author_name
'Yashima, Eiji'
'Taura, Daisuke'
'Shimizu, Kaori'
'Yokota, Chiaki'
'Ikeda, Riho'
'Suzuki, Yoshimasa'
'Iida, Hiroki'
'Ousaka, Naoki'
_publ_section_title
;
 Fluorescent molecular spring that visualizes the extension and
 contraction motions of a double-stranded helicate bearing terminal pyrene
 units triggered by release and binding of alkali metal ions
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC06126F
_journal_year                    2019
_chemical_formula_moiety         'C152H108B2O8, 2(C16H36N), 8(C2H3N)'
_chemical_formula_sum            'C200 H204 B2 N10 O8'
_chemical_formula_weight         2897.35
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_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-97
_audit_update_record
;
2019-05-08 deposited with the CCDC.    2019-09-13 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 101.429(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   23.940(8)
_cell_length_b                   12.658(4)
_cell_length_c                   27.816(10)
_cell_measurement_reflns_used    19515
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      27.4700
_cell_measurement_theta_min      3.0143
_cell_volume                     8262(5)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    'Yadokari-XG 2009'
_computing_publication_material  'Yadokari-XG 2009'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      103(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0913
_diffrn_reflns_av_sigmaI/netI    0.0899
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            52997
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    0.070
_exptl_absorpt_correction_T_max  0.9972
_exptl_absorpt_correction_T_min  0.9923
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.165
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             3096
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.578
_refine_diff_density_min         -0.320
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.263
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1159
_refine_ls_number_reflns         14120
_refine_ls_number_restraints     472
_refine_ls_restrained_S_all      1.262
_refine_ls_R_factor_all          0.2130
_refine_ls_R_factor_gt           0.1685
_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)+(0.0744P)²+23.1467P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3102
_refine_ls_wR_factor_ref         0.3334
_reflns_number_gt                10034
_reflns_number_total             14120
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c9cc06126f2.cif
_cod_data_source_block           ks526d
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7124156
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.2005(3) 0.1962(5) 0.0900(2) 0.0458(17) Uani 1 1 d . . .
C2 C -0.1621(3) 0.2307(6) 0.0605(2) 0.0447(17) Uani 1 1 d . . .
C3 C -0.1818(3) 0.2453(6) 0.0090(2) 0.0467(17) Uani 1 1 d . . .
C4 C -0.2408(3) 0.2268(5) -0.0127(2) 0.0471(17) Uani 1 1 d . . .
C5 C -0.2779(3) 0.1948(6) 0.0171(2) 0.0512(18) Uani 1 1 d . . .
H5 H -0.3170 0.1828 0.0032 0.061 Uiso 1 1 calc R . .
C6 C -0.2583(3) 0.1801(6) 0.0672(2) 0.0505(18) Uani 1 1 d . . .
H6 H -0.2845 0.1586 0.0868 0.061 Uiso 1 1 calc R . .
C7 C -0.1027(3) 0.2554(6) 0.0800(2) 0.0537(19) Uani 1 1 d . . .
H7 H -0.0886 0.2488 0.1143 0.064 Uiso 1 1 calc R . .
C8 C -0.0670(3) 0.2871(7) 0.0512(2) 0.063(2) Uani 1 1 d . . .
H8 H -0.0287 0.3038 0.0658 0.075 Uiso 1 1 calc R . .
C9 C -0.0855(3) 0.2965(7) -0.0018(2) 0.065(2) Uani 1 1 d . . .
C10 C -0.1432(3) 0.2769(6) -0.0215(2) 0.0546(19) Uani 1 1 d . . .
C11 C -0.0483(3) 0.3273(9) -0.0321(3) 0.088(3) Uani 1 1 d . . .
H11 H -0.0097 0.3433 -0.0183 0.106 Uiso 1 1 calc R . .
C12 C -0.0683(4) 0.3345(10) -0.0829(3) 0.104(4) Uani 1 1 d . . .
H12 H -0.0426 0.3524 -0.1036 0.125 Uiso 1 1 calc R . .
C13 C -0.1243(3) 0.3161(9) -0.1030(3) 0.089(3) Uani 1 1 d . . .
H13 H -0.1370 0.3230 -0.1374 0.106 Uiso 1 1 calc R . .
C14 C -0.1629(3) 0.2876(7) -0.0742(2) 0.060(2) Uani 1 1 d . . .
C15 C -0.2223(3) 0.2692(7) -0.0943(2) 0.065(2) Uani 1 1 d . . .
H15 H -0.2360 0.2778 -0.1286 0.078 Uiso 1 1 calc R . .
C16 C -0.2586(3) 0.2402(6) -0.0657(2) 0.059(2) Uani 1 1 d . . .
H16 H -0.2974 0.2280 -0.0805 0.071 Uiso 1 1 calc R . .
C17 C -0.1838(3) 0.1739(6) 0.1439(2) 0.0449(17) Uani 1 1 d . . .
C18 C -0.1375(3) 0.1102(5) 0.1628(2) 0.0453(17) Uani 1 1 d . . .
H18 H -0.1147 0.0835 0.1412 0.054 Uiso 1 1 calc R . .
C19 C -0.1230(2) 0.0837(5) 0.2132(2) 0.0402(15) Uani 1 1 d . . .
C20 C -0.1560(2) 0.1221(5) 0.2455(2) 0.0397(15) Uani 1 1 d . . .
C21 C -0.2021(3) 0.1888(5) 0.2262(2) 0.0469(17) Uani 1 1 d . . .
H21 H -0.2243 0.2178 0.2478 0.056 Uiso 1 1 calc R . .
C22 C -0.2163(3) 0.2136(5) 0.1766(2) 0.0474(17) Uani 1 1 d . . .
H22 H -0.2481 0.2577 0.1648 0.057 Uiso 1 1 calc R . .
C23 C -0.1442(3) 0.0958(5) 0.2999(2) 0.0411(16) Uani 1 1 d . . .
C24 C -0.0879(2) 0.0954(5) 0.32700(19) 0.0357(14) Uani 1 1 d . . .
C25 C -0.0780(2) 0.0905(5) 0.37910(19) 0.0354(14) Uani 1 1 d . . .
C26 C -0.1246(3) 0.0722(5) 0.4004(2) 0.0415(16) Uani 1 1 d . . .
H26 H -0.1178 0.0637 0.4350 0.050 Uiso 1 1 calc R . .
C27 C -0.1818(2) 0.0652(5) 0.3747(2) 0.0382(15) Uani 1 1 d . . .
C28 C -0.1901(3) 0.0798(5) 0.3237(2) 0.0425(16) Uani 1 1 d . . .
H28 H -0.2277 0.0789 0.3047 0.051 Uiso 1 1 calc R . .
C29 C -0.2322(3) 0.0537(5) 0.4007(2) 0.0394(15) Uani 1 1 d . . .
C30 C -0.2467(3) 0.1639(6) 0.4173(3) 0.061(2) Uani 1 1 d . . .
H30 H -0.2126 0.1957 0.4373 0.091 Uiso 1 1 calc R . .
H30A H -0.2765 0.1582 0.4367 0.091 Uiso 1 1 calc R . .
H30B H -0.2603 0.2083 0.3885 0.091 Uiso 1 1 calc R . .
C31 C -0.2172(3) -0.0205(7) 0.4455(3) 0.065(2) Uani 1 1 d . . .
H31 H -0.2079 -0.0908 0.4346 0.097 Uiso 1 1 calc R . .
H31A H -0.2499 -0.0257 0.4617 0.097 Uiso 1 1 calc R . .
H31B H -0.1843 0.0079 0.4686 0.097 Uiso 1 1 calc R . .
C32 C -0.2850(3) 0.0068(6) 0.3667(2) 0.0555(19) Uani 1 1 d . . .
H32 H -0.2993 0.0568 0.3402 0.083 Uiso 1 1 calc R . .
H32A H -0.3148 -0.0065 0.3856 0.083 Uiso 1 1 calc R . .
H32B H -0.2747 -0.0597 0.3527 0.083 Uiso 1 1 calc R . .
C33 C -0.0198(2) 0.1087(5) 0.41136(19) 0.0367(15) Uani 1 1 d . . .
C34 C -0.0162(2) 0.1420(5) 0.46092(19) 0.0370(15) Uani 1 1 d . . .
H34 H -0.0504 0.1559 0.4722 0.044 Uiso 1 1 calc R . .
C35 C 0.0360(2) 0.1550(5) 0.49334(19) 0.0352(14) Uani 1 1 d . . .
C36 C 0.0858(3) 0.1405(5) 0.4758(2) 0.0401(15) Uani 1 1 d . . .
H36 H 0.1217 0.1505 0.4970 0.048 Uiso 1 1 calc R . .
C37 C 0.0834(3) 0.1118(5) 0.4276(2) 0.0435(16) Uani 1 1 d . . .
H37 H 0.1178 0.1018 0.4160 0.052 Uiso 1 1 calc R . .
C38 C 0.0315(2) 0.0972(5) 0.3956(2) 0.0432(16) Uani 1 1 d . . .
H38 H 0.0310 0.0790 0.3624 0.052 Uiso 1 1 calc R . .
C39 C 0.0378(2) 0.1843(5) 0.54623(19) 0.0371(15) Uani 1 1 d . . .
C40 C -0.0044(2) 0.1507(5) 0.57090(19) 0.0401(16) Uani 1 1 d . . .
H40 H -0.0359 0.1124 0.5531 0.048 Uiso 1 1 calc R . .
C41 C -0.0022(2) 0.1710(5) 0.62070(19) 0.0385(15) Uani 1 1 d . . .
C42 C 0.0451(2) 0.2276(5) 0.64674(19) 0.0402(16) Uani 1 1 d . . .
H42 H 0.0481 0.2412 0.6807 0.048 Uiso 1 1 calc R . .
C43 C 0.0869(3) 0.2632(6) 0.6229(2) 0.0504(18) Uani 1 1 d . . .
H43 H 0.1182 0.3021 0.6407 0.060 Uiso 1 1 calc R . .
C44 C 0.0839(3) 0.2429(5) 0.5727(2) 0.0439(16) Uani 1 1 d . . .
H44 H 0.1128 0.2684 0.5567 0.053 Uiso 1 1 calc R . .
C45 C -0.0504(2) 0.1393(5) 0.6440(2) 0.0405(15) Uani 1 1 d . . .
C46 C -0.0432(2) 0.0886(5) 0.6903(2) 0.0400(15) Uani 1 1 d . . .
C47 C -0.0908(3) 0.0654(6) 0.7109(2) 0.0478(17) Uani 1 1 d . A .
C48 C -0.1455(3) 0.0849(6) 0.6829(2) 0.0566(19) Uani 1 1 d . . .
H48 H -0.1778 0.0666 0.6962 0.068 Uiso 1 1 calc R . .
C49 C -0.1541(3) 0.1303(6) 0.6360(2) 0.0562(19) Uani 1 1 d . . .
C50 C -0.1061(3) 0.1579(6) 0.6183(2) 0.0506(18) Uani 1 1 d . . .
H50 H -0.1110 0.1911 0.5871 0.061 Uiso 1 1 calc R . .
C51 C -0.2162(3) 0.1464(7) 0.6069(3) 0.062(2) Uani 1 1 d . . .
C52 C -0.2454(3) 0.2262(8) 0.6359(3) 0.084(3) Uani 1 1 d . . .
H52 H -0.2840 0.2412 0.6177 0.125 Uiso 1 1 calc R . .
H52A H -0.2232 0.2919 0.6405 0.125 Uiso 1 1 calc R . .
H52B H -0.2474 0.1963 0.6681 0.125 Uiso 1 1 calc R . .
C53 C -0.2473(3) 0.0398(7) 0.6010(4) 0.091(3) Uani 1 1 d . . .
H53 H -0.2274 -0.0089 0.5827 0.136 Uiso 1 1 calc R . .
H53A H -0.2865 0.0501 0.5830 0.136 Uiso 1 1 calc R . .
H53B H -0.2479 0.0101 0.6334 0.136 Uiso 1 1 calc R . .
C54 C -0.2160(3) 0.1935(8) 0.5557(3) 0.085(3) Uani 1 1 d . . .
H54 H -0.1954 0.1459 0.5375 0.128 Uiso 1 1 calc R . .
H54A H -0.1971 0.2625 0.5594 0.128 Uiso 1 1 calc R . .
H54B H -0.2553 0.2019 0.5377 0.128 Uiso 1 1 calc R . .
C55 C -0.0854(3) 0.0271(6) 0.7619(2) 0.0514(18) Uani 1 1 d DU . .
C56 C -0.0465(3) -0.0518(6) 0.7809(2) 0.0529(19) Uani 1 1 d DU A .
C57 C -0.0444(5) -0.0654(10) 0.8322(4) 0.029(3) Uani 0.512(8) 1 d PU A 1
H57 H -0.0164 -0.1130 0.8487 0.035 Uiso 0.512(8) 1 calc PR A 1
C58 C -0.0782(5) -0.0175(11) 0.8606(4) 0.034(3) Uani 0.512(8) 1 d PU A 1
C59 C -0.1182(5) 0.0593(11) 0.8382(4) 0.032(3) Uani 0.512(8) 1 d PU A 1
H59 H -0.1434 0.0904 0.8565 0.039 Uiso 0.512(8) 1 calc PR A 1
C60 C -0.1210(7) 0.0900(13) 0.7892(6) 0.034(4) Uani 0.512(8) 1 d PU A 1
H60 H -0.1442 0.1470 0.7746 0.041 Uiso 0.512(8) 1 calc PR A 1
C61 C -0.0756(5) -0.0388(9) 0.9133(4) 0.034(3) Uani 0.512(8) 1 d PDU A 1
C62 C -0.0847(3) -0.1408(6) 0.9367(3) 0.0515(18) Uani 1 1 d DU . .
C63 C -0.0835(5) -0.1534(11) 0.9832(4) 0.024(3) Uani 0.512(8) 1 d PDU A 1
C64 C -0.0762(6) -0.0653(14) 1.0153(7) 0.042(4) Uani 0.512(8) 1 d PDU A 1
C65 C -0.0660(8) 0.0418(15) 0.9973(6) 0.050(5) Uani 0.512(8) 1 d PDU A 1
H65 H -0.0584 0.1013 1.0184 0.060 Uiso 0.512(8) 1 calc PR A 1
C66 C -0.0684(5) 0.0480(12) 0.9467(4) 0.043(3) Uani 0.512(8) 1 d PDU A 1
H66 H -0.0650 0.1163 0.9334 0.052 Uiso 0.512(8) 1 calc PR A 1
C67 C -0.0928(6) -0.2351(12) 0.9004(5) 0.029(3) Uani 0.512(8) 1 d PDU A 1
H67 H -0.0912 -0.2242 0.8669 0.035 Uiso 0.512(8) 1 calc PR A 1
C68 C -0.1030(3) -0.3418(7) 0.9182(3) 0.0585(19) Uani 1 1 d DU . .
H68 H -0.1097 -0.4002 0.8964 0.070 Uiso 0.512(8) 1 calc PR A 1
H68A H -0.1102 -0.4141 0.9102 0.070 Uiso 0.488(8) 1 calc PR A 2
C69 C -0.1024(10) -0.3543(15) 0.9685(7) 0.029(4) Uani 0.512(8) 1 d PDU A 1
C70 C -0.0944(6) -0.2572(13) 1.0032(6) 0.042(4) Uani 0.512(8) 1 d PDU A 1
C71 C -0.1126(7) -0.4478(14) 0.9907(6) 0.045(4) Uani 0.512(8) 1 d PDU A 1
H71 H -0.1204 -0.5092 0.9709 0.054 Uiso 0.512(8) 1 calc PR A 1
C72 C -0.1121(5) -0.4566(12) 1.0405(5) 0.044(3) Uani 0.512(8) 1 d PDU A 1
H72 H -0.1182 -0.5232 1.0544 0.053 Uiso 0.512(8) 1 calc PR A 1
C73 C -0.1024(9) -0.3643(16) 1.0706(7) 0.051(5) Uani 0.512(8) 1 d PDU A 1
H73 H -0.1031 -0.3756 1.1042 0.061 Uiso 0.512(8) 1 calc PR A 1
C74 C -0.0928(3) -0.2674(7) 1.0593(3) 0.062(2) Uani 1 1 d DU . .
C75 C -0.0840(5) -0.1749(11) 1.0849(4) 0.043(3) Uani 0.512(8) 1 d PDU A 1
H75 H -0.0830 -0.1787 1.1192 0.051 Uiso 0.512(8) 1 calc PR A 1
C76 C -0.0767(8) -0.0817(17) 1.0670(9) 0.062(5) Uani 0.512(8) 1 d PDU A 1
H76 H -0.0716 -0.0225 1.0884 0.075 Uiso 0.512(8) 1 calc PR A 1
C77 C -0.1225(8) 0.0403(15) 0.7937(7) 0.050(5) Uani 0.488(8) 1 d PDU A 2
H77 H -0.1520 0.0910 0.7849 0.060 Uiso 0.488(8) 1 calc PR A 2
C78 C -0.1204(7) -0.0153(16) 0.8385(6) 0.060(4) Uani 0.488(8) 1 d PDU A 2
H78 H -0.1441 0.0078 0.8601 0.072 Uiso 0.488(8) 1 calc PR A 2
C79 C -0.0845(6) -0.1034(14) 0.8522(5) 0.054(4) Uani 0.488(8) 1 d PDU A 2
C80 C -0.0454(7) -0.1305(17) 0.8225(6) 0.063(5) Uani 0.488(8) 1 d PDU A 2
H80 H -0.0212 -0.1907 0.8278 0.076 Uiso 0.488(8) 1 calc PR A 2
C81 C -0.0906(7) -0.1755(15) 0.8940(5) 0.045(4) Uani 0.488(8) 1 d PDU A 2
C82 C -0.0965(7) -0.2838(16) 0.8822(7) 0.063(5) Uani 0.488(8) 1 d PDU A 2
H82 H -0.0958 -0.3110 0.8505 0.075 Uiso 0.488(8) 1 calc PR A 2
C83 C -0.1010(11) -0.3157(17) 0.9698(9) 0.041(6) Uani 0.488(8) 1 d PDU A 2
C84 C -0.0909(7) -0.2189(17) 0.9812(6) 0.047(4) Uani 0.488(8) 1 d PDU A 2
C85 C -0.0863(7) -0.1868(15) 1.0290(6) 0.067(5) Uani 0.488(8) 1 d PDU A 2
C86 C -0.0714(10) -0.085(2) 1.0434(11) 0.073(7) Uani 0.488(8) 1 d PDU A 2
C87 C -0.0695(7) -0.0085(17) 1.0046(6) 0.030(4) Uani 0.488(8) 1 d PDU A 2
H87 H -0.0645 0.0640 1.0133 0.035 Uiso 0.488(8) 1 calc PR A 2
C88 C -0.0747(6) -0.0364(15) 0.9559(6) 0.060(4) Uani 0.488(8) 1 d PDU A 2
H88 H -0.0713 0.0184 0.9333 0.072 Uiso 0.488(8) 1 calc PR A 2
C89 C -0.0614(9) -0.0512(18) 1.0923(8) 0.079(6) Uani 0.488(8) 1 d PDU A 2
H89 H -0.0520 0.0201 1.1010 0.095 Uiso 0.488(8) 1 calc PR A 2
C90 C -0.0663(8) -0.1314(16) 1.1291(7) 0.085(6) Uani 0.488(8) 1 d PDU A 2
H90 H -0.0587 -0.1131 1.1629 0.102 Uiso 0.488(8) 1 calc PR A 2
C91 C -0.0817(7) -0.2322(15) 1.1152(6) 0.071(5) Uani 0.488(8) 1 d PDU A 2
H91 H -0.0859 -0.2826 1.1395 0.085 Uiso 0.488(8) 1 calc PR A 2
C92 C -0.1029(12) -0.381(2) 1.0521(9) 0.070(8) Uani 0.488(8) 1 d PDU A 2
H92 H -0.1059 -0.4314 1.0766 0.084 Uiso 0.488(8) 1 calc PR A 2
C93 C -0.1072(8) -0.3996(17) 1.0017(7) 0.056(5) Uani 0.488(8) 1 d PDU A 2
H93 H -0.1142 -0.4691 0.9890 0.067 Uiso 0.488(8) 1 calc PR A 2
O1 O -0.08066(16) 0.0122(3) 0.22764(13) 0.0420(11) Uani 1 1 d . . .
O2 O -0.04387(17) 0.1128(3) 0.30313(13) 0.0425(11) Uani 1 1 d . . .
O3 O 0.01123(16) 0.0667(3) 0.71508(12) 0.0398(11) Uani 1 1 d . . .
O4 O -0.01260(17) -0.0995(4) 0.75294(15) 0.0506(12) Uani 1 1 d . . .
B1 B 0.0303(3) -0.0382(8) 0.7338(2) 0.051(2) Uani 1 1 d . . .
N1 N 0.0005(2) 0.4087(5) 0.32523(19) 0.0518(15) Uani 1 1 d . . .
C94 C 0.0272(3) 0.4963(6) 0.3602(2) 0.0533(18) Uani 1 1 d . . .
H94 H -0.0010 0.5541 0.3587 0.064 Uiso 1 1 calc R . .
H94A H 0.0603 0.5252 0.3481 0.064 Uiso 1 1 calc R . .
C95 C 0.0474(3) 0.4641(6) 0.4147(2) 0.060(2) Uani 1 1 d . . .
H95 H 0.0168 0.4248 0.4262 0.071 Uiso 1 1 calc R . .
H95A H 0.0813 0.4177 0.4181 0.071 Uiso 1 1 calc R . .
C96 C 0.0622(4) 0.5628(7) 0.4450(2) 0.071(2) Uani 1 1 d . . .
H96 H 0.0275 0.6064 0.4429 0.085 Uiso 1 1 calc R . .
H96A H 0.0904 0.6045 0.4314 0.085 Uiso 1 1 calc R . .
C97 C 0.0870(4) 0.5377(8) 0.4994(3) 0.094(3) Uani 1 1 d . . .
H97 H 0.0600 0.4935 0.5127 0.141 Uiso 1 1 calc R . .
H97A H 0.0935 0.6037 0.5181 0.141 Uiso 1 1 calc R . .
H97B H 0.1232 0.4999 0.5019 0.141 Uiso 1 1 calc R . .
C98 C -0.0502(3) 0.3579(6) 0.3416(3) 0.0560(19) Uani 1 1 d . . .
H98 H -0.0361 0.3196 0.3727 0.067 Uiso 1 1 calc R . .
H98A H -0.0669 0.3049 0.3167 0.067 Uiso 1 1 calc R . .
C99 C -0.0976(3) 0.4334(6) 0.3495(2) 0.0550(19) Uani 1 1 d . . .
H99 H -0.0838 0.4779 0.3787 0.066 Uiso 1 1 calc R . .
H99A H -0.1081 0.4805 0.3207 0.066 Uiso 1 1 calc R . .
C100 C -0.1500(3) 0.3708(6) 0.3568(3) 0.064(2) Uani 1 1 d . . .
H100 H -0.1640 0.3275 0.3272 0.077 Uiso 1 1 calc R . .
H101 H -0.1389 0.3222 0.3849 0.077 Uiso 1 1 calc R . .
C101 C -0.1976(3) 0.4420(7) 0.3660(3) 0.079(3) Uani 1 1 d . . .
H102 H -0.1839 0.4856 0.3950 0.118 Uiso 1 1 calc R . .
H103 H -0.2298 0.3988 0.3714 0.118 Uiso 1 1 calc R . .
H104 H -0.2101 0.4878 0.3375 0.118 Uiso 1 1 calc R . .
C102 C 0.0433(3) 0.3210(6) 0.3223(3) 0.058(2) Uani 1 1 d . . .
H105 H 0.0582 0.2956 0.3561 0.069 Uiso 1 1 calc R . .
H106 H 0.0224 0.2614 0.3039 0.069 Uiso 1 1 calc R . .
C103 C 0.0936(3) 0.3464(7) 0.2992(3) 0.070(2) Uani 1 1 d . . .
H107 H 0.0801 0.3639 0.2641 0.084 Uiso 1 1 calc R . .
H108 H 0.1140 0.4088 0.3156 0.084 Uiso 1 1 calc R . .
C104 C 0.1339(3) 0.2538(7) 0.3037(3) 0.072(2) Uani 1 1 d . . .
H109 H 0.1116 0.1895 0.2923 0.086 Uiso 1 1 calc R . .
H110 H 0.1512 0.2436 0.3388 0.086 Uiso 1 1 calc R . .
C105 C 0.1818(4) 0.2649(11) 0.2748(3) 0.127(5) Uani 1 1 d . . .
H111 H 0.1653 0.2702 0.2397 0.190 Uiso 1 1 calc R . .
H112 H 0.2068 0.2030 0.2807 0.190 Uiso 1 1 calc R . .
H113 H 0.2040 0.3288 0.2855 0.190 Uiso 1 1 calc R . .
C106 C -0.0186(3) 0.4623(6) 0.2747(2) 0.060(2) Uani 1 1 d . . .
H114 H -0.0426 0.5242 0.2786 0.072 Uiso 1 1 calc R . .
H115 H 0.0156 0.4885 0.2634 0.072 Uiso 1 1 calc R . .
C107 C -0.0522(3) 0.3899(7) 0.2350(2) 0.067(2) Uani 1 1 d . . .
H116 H -0.0318 0.3220 0.2343 0.080 Uiso 1 1 calc R . .
H117 H -0.0903 0.3748 0.2421 0.080 Uiso 1 1 calc R . .
C108 C -0.0583(4) 0.4461(8) 0.1853(3) 0.083(3) Uani 1 1 d . . .
H118 H -0.0888 0.4108 0.1616 0.099 Uiso 1 1 calc R . .
H119 H -0.0705 0.5198 0.1891 0.099 Uiso 1 1 calc R . .
C109 C -0.0047(4) 0.4480(9) 0.1643(3) 0.101(3) Uani 1 1 d . . .
H120 H 0.0230 0.4962 0.1835 0.152 Uiso 1 1 calc R . .
H121 H -0.0141 0.4722 0.1301 0.152 Uiso 1 1 calc R . .
H122 H 0.0115 0.3767 0.1655 0.152 Uiso 1 1 calc R . .
C110 C -0.1639(4) -0.1679(7) 0.2504(4) 0.087(3) Uani 1 1 d DU . .
H123 H -0.1779 -0.1528 0.2805 0.131 Uiso 1 1 calc R . .
H124 H -0.1933 -0.1493 0.2219 0.131 Uiso 1 1 calc R . .
H125 H -0.1295 -0.1263 0.2501 0.131 Uiso 1 1 calc R . .
C111 C -0.1506(3) -0.2798(8) 0.2486(3) 0.060(2) Uani 1 1 d DU . .
N2 N -0.1396(3) -0.3654(7) 0.2489(2) 0.084(2) Uani 1 1 d DU . .
C112 C 0.4945(7) 0.2449(12) 0.2944(5) 0.169(6) Uani 1 1 d DU . .
H126 H 0.5242 0.1939 0.3082 0.253 Uiso 1 1 calc R . .
H127 H 0.4819 0.2828 0.3210 0.253 Uiso 1 1 calc R . .
H128 H 0.5099 0.2955 0.2737 0.253 Uiso 1 1 calc R . .
C113 C 0.4439(9) 0.1866(15) 0.2634(7) 0.181(7) Uani 1 1 d DU . .
N3 N 0.4076(8) 0.1431(14) 0.2377(7) 0.241(8) Uani 1 1 d DU . .
C114 C -0.2806(4) 0.4622(10) 0.5360(5) 0.154(5) Uani 1 1 d DU . .
H129 H -0.2727 0.4520 0.5030 0.231 Uiso 1 1 calc R . .
H130 H -0.3062 0.5226 0.5357 0.231 Uiso 1 1 calc R . .
H131 H -0.2986 0.3985 0.5459 0.231 Uiso 1 1 calc R . .
C115 C -0.2255(5) 0.4829(9) 0.5716(5) 0.111(4) Uani 1 1 d DU . .
N4 N -0.1835(4) 0.4969(8) 0.5981(4) 0.124(3) Uani 1 1 d DU . .
C116 C 0.284(3) 0.072(5) 0.2186(19) 0.70(3) Uani 1 1 d DU . .
H132 H 0.2613 0.1355 0.2212 1.054 Uiso 1 1 calc R . .
H133 H 0.2589 0.0172 0.2006 1.054 Uiso 1 1 calc R . .
H134 H 0.3144 0.0882 0.2012 1.054 Uiso 1 1 calc R . .
N5 N 0.334(3) -0.021(5) 0.301(2) 0.74(3) Uani 1 1 d DU . .
C117 C 0.309(4) 0.032(7) 0.269(2) 0.73(3) Uani 1 1 d DU . .
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'
B B 0.0013 0.0007 '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
C2 C1 C6 118.3(5) . .
C2 C1 C17 124.2(5) . .
C6 C1 C17 117.5(6) . .
C1 C2 C3 119.7(5) . .
C1 C2 C7 123.4(5) . .
C3 C2 C7 116.8(6) . .
C10 C3 C2 120.5(5) . .
C10 C3 C4 119.5(5) . .
C2 C3 C4 120.0(6) . .
C5 C4 C3 119.1(5) . .
C5 C4 C16 122.8(6) . .
C3 C4 C16 118.0(6) . .
C6 C5 C4 120.4(6) . .
C6 C5 H5 119.8 . .
C4 C5 H5 119.8 . .
C5 C6 C1 122.4(6) . .
C5 C6 H6 118.8 . .
C1 C6 H6 118.8 . .
C8 C7 C2 122.2(6) . .
C8 C7 H7 118.9 . .
C2 C7 H7 118.9 . .
C7 C8 C9 121.7(6) . .
C7 C8 H8 119.1 . .
C9 C8 H8 119.1 . .
C11 C9 C10 120.5(6) . .
C11 C9 C8 122.1(6) . .
C10 C9 C8 117.4(6) . .
C9 C10 C3 121.2(6) . .
C9 C10 C14 118.4(6) . .
C3 C10 C14 120.4(6) . .
C9 C11 C12 119.7(7) . .
C9 C11 H11 120.1 . .
C12 C11 H11 120.1 . .
C13 C12 C11 120.8(8) . .
C13 C12 H12 119.6 . .
C11 C12 H12 119.6 . .
C12 C13 C14 121.4(7) . .
C12 C13 H13 119.3 . .
C14 C13 H13 119.3 . .
C13 C14 C15 122.5(6) . .
C13 C14 C10 119.1(6) . .
C15 C14 C10 118.3(6) . .
C16 C15 C14 121.3(6) . .
C16 C15 H15 119.3 . .
C14 C15 H15 119.3 . .
C15 C16 C4 122.4(6) . .
C15 C16 H16 118.8 . .
C4 C16 H16 118.8 . .
C18 C17 C22 117.8(5) . .
C18 C17 C1 121.4(6) . .
C22 C17 C1 120.7(6) . .
C17 C18 C19 122.2(6) . .
C17 C18 H18 118.9 . .
C19 C18 H18 118.9 . .
O1 C19 C20 121.6(5) . .
O1 C19 C18 118.2(5) . .
C20 C19 C18 119.8(6) . .
C19 C20 C21 117.5(5) . .
C19 C20 C23 123.3(5) . .
C21 C20 C23 119.1(6) . .
C22 C21 C20 122.1(6) . .
C22 C21 H21 118.9 . .
C20 C21 H21 118.9 . .
C21 C22 C17 120.4(6) . .
C21 C22 H22 119.8 . .
C17 C22 H22 119.8 . .
C28 C23 C24 120.2(5) . .
C28 C23 C20 119.5(5) . .
C24 C23 C20 120.1(5) . .
O2 C24 C23 119.1(5) . .
O2 C24 C25 120.8(5) . .
C23 C24 C25 119.6(5) . .
C26 C25 C24 117.3(5) . .
C26 C25 C33 119.7(5) . .
C24 C25 C33 123.0(5) . .
C25 C26 C27 125.1(5) . .
C25 C26 H26 117.5 . .
C27 C26 H26 117.5 . .
C28 C27 C26 115.5(5) . .
C28 C27 C29 121.5(5) . .
C26 C27 C29 122.7(5) . .
C23 C28 C27 121.8(5) . .
C23 C28 H28 119.1 . .
C27 C28 H28 119.1 . .
C30 C29 C27 107.6(5) . .
C30 C29 C32 109.2(5) . .
C27 C29 C32 112.0(5) . .
C30 C29 C31 109.9(6) . .
C27 C29 C31 111.0(5) . .
C32 C29 C31 107.0(5) . .
C29 C30 H30 109.5 . .
C29 C30 H30A 109.5 . .
H30 C30 H30A 109.5 . .
C29 C30 H30B 109.5 . .
H30 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C29 C31 H31 109.5 . .
C29 C31 H31A 109.5 . .
H31 C31 H31A 109.5 . .
C29 C31 H31B 109.5 . .
H31 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C29 C32 H32 109.5 . .
C29 C32 H32A 109.5 . .
H32 C32 H32A 109.5 . .
C29 C32 H32B 109.5 . .
H32 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C38 C33 C34 116.5(5) . .
C38 C33 C25 124.2(5) . .
C34 C33 C25 119.3(5) . .
C35 C34 C33 122.2(5) . .
C35 C34 H34 118.9 . .
C33 C34 H34 118.9 . .
C36 C35 C34 118.6(5) . .
C36 C35 C39 121.0(5) . .
C34 C35 C39 120.5(5) . .
C37 C36 C35 120.3(5) . .
C37 C36 H36 119.9 . .
C35 C36 H36 119.9 . .
C36 C37 C38 121.0(6) . .
C36 C37 H37 119.5 . .
C38 C37 H37 119.5 . .
C37 C38 C33 121.2(5) . .
C37 C38 H38 119.4 . .
C33 C38 H38 119.4 . .
C40 C39 C44 118.1(5) . .
C40 C39 C35 121.4(5) . .
C44 C39 C35 120.4(5) . .
C39 C40 C41 122.9(6) . .
C39 C40 H40 118.6 . .
C41 C40 H40 118.6 . .
C40 C41 C42 118.0(6) . .
C40 C41 C45 120.2(5) . .
C42 C41 C45 121.7(5) . .
C43 C42 C41 120.2(5) . .
C43 C42 H42 119.9 . .
C41 C42 H42 119.9 . .
C42 C43 C44 121.1(6) . .
C42 C43 H43 119.5 . .
C44 C43 H43 119.5 . .
C43 C44 C39 119.6(6) . .
C43 C44 H44 120.2 . .
C39 C44 H44 120.2 . .
C50 C45 C46 118.2(6) . .
C50 C45 C41 118.2(5) . .
C46 C45 C41 123.6(5) . .
O3 C46 C47 121.2(5) . .
O3 C46 C45 118.6(5) . .
C47 C46 C45 120.1(5) . .
C46 C47 C48 118.7(6) . .
C46 C47 C55 122.3(6) . .
C48 C47 C55 118.9(6) . .
C49 C48 C47 122.4(6) . .
C49 C48 H48 118.8 . .
C47 C48 H48 118.8 . .
C50 C49 C48 117.1(6) . .
C50 C49 C51 123.9(6) . .
C48 C49 C51 119.0(6) . .
C49 C50 C45 123.3(6) . .
C49 C50 H50 118.3 . .
C45 C50 H50 118.3 . .
C53 C51 C52 111.8(7) . .
C53 C51 C54 109.3(7) . .
C52 C51 C54 108.4(7) . .
C53 C51 C49 109.5(6) . .
C52 C51 C49 107.3(6) . .
C54 C51 C49 110.5(6) . .
C51 C52 H52 109.5 . .
C51 C52 H52A 109.5 . .
H52 C52 H52A 109.5 . .
C51 C52 H52B 109.5 . .
H52 C52 H52B 109.5 . .
H52A C52 H52B 109.5 . .
C51 C53 H53 109.5 . .
C51 C53 H53A 109.5 . .
H53 C53 H53A 109.5 . .
C51 C53 H53B 109.5 . .
H53 C53 H53B 109.5 . .
H53A C53 H53B 109.5 . .
C51 C54 H54 109.5 . .
C51 C54 H54A 109.5 . .
H54 C54 H54A 109.5 . .
C51 C54 H54B 109.5 . .
H54 C54 H54B 109.5 . .
H54A C54 H54B 109.5 . .
C77 C55 C56 108.1(9) . .
C77 C55 C60 25.7(8) . .
C56 C55 C60 126.9(8) . .
C77 C55 C47 128.9(10) . .
C56 C55 C47 121.4(6) . .
C60 C55 C47 111.4(8) . .
O4 C56 C55 121.8(5) . .
O4 C56 C57 127.4(8) . .
C55 C56 C57 110.6(8) . .
O4 C56 C80 102.8(9) . .
C55 C56 C80 131.6(9) . .
C57 C56 C80 34.0(7) . .
C58 C57 C56 127.8(10) . .
C58 C57 H57 116.1 . .
C56 C57 H57 116.1 . .
C57 C58 C59 118.0(10) . .
C57 C58 C61 125.0(11) . .
C59 C58 C61 117.0(10) . .
C60 C59 C58 121.0(12) . .
C60 C59 H59 119.5 . .
C58 C59 H59 119.5 . .
C59 C60 C55 115.2(12) . .
C59 C60 H60 122.4 . .
C55 C60 H60 122.4 . .
C66 C61 C58 118.8(11) . .
C66 C61 C62 113.1(9) . .
C58 C61 C62 127.9(10) . .
C81 C62 C63 151.7(12) . .
C81 C62 C88 131.4(12) . .
C63 C62 C88 76.9(10) . .
C81 C62 C61 83.5(11) . .
C63 C62 C61 124.8(9) . .
C88 C62 C61 47.9(8) . .
C81 C62 C67 29.9(8) . .
C63 C62 C67 121.9(10) . .
C88 C62 C67 161.1(10) . .
C61 C62 C67 113.2(8) . .
C81 C62 C84 120.2(12) . .
C63 C62 C84 31.5(7) . .
C88 C62 C84 108.4(10) . .
C61 C62 C84 156.3(10) . .
C67 C62 C84 90.5(10) . .
C62 C63 C64 120.4(13) . .
C62 C63 C70 121.1(12) . .
C64 C63 C70 118.3(12) . .
C63 C64 C76 119.1(17) . .
C63 C64 C65 121.0(16) . .
C76 C64 C65 119.9(17) . .
C66 C65 C64 114.5(17) . .
C66 C65 H65 122.7 . .
C64 C65 H65 122.7 . .
C65 C66 C61 126.0(14) . .
C65 C66 H66 117.0 . .
C61 C66 H66 117.0 . .
C68 C67 C62 119.6(10) . .
C68 C67 H67 120.2 . .
C62 C67 H67 120.2 . .
C82 C68 C69 150.2(14) . .
C82 C68 C83 130.9(15) . .
C69 C68 C83 19.6(10) . .
C82 C68 C67 32.4(9) . .
C69 C68 C67 117.9(11) . .
C83 C68 C67 98.5(12) . .
C82 C68 H68 88.7 . .
C69 C68 H68 121.0 . .
C83 C68 H68 140.4 . .
C67 C68 H68 121.0 . .
C82 C68 H68A 114.6 . .
C69 C68 H68A 95.1 . .
C83 C68 H68A 114.6 . .
C67 C68 H68A 147.0 . .
H68 C68 H68A 25.9 . .
C71 C69 C68 125.1(15) . .
C71 C69 C70 114.5(16) . .
C68 C69 C70 120.3(15) . .
C63 C70 C69 118.9(14) . .
C63 C70 C74 118.8(12) . .
C69 C70 C74 122.1(13) . .
C69 C71 C72 123.3(16) . .
C69 C71 H71 118.4 . .
C72 C71 H71 118.4 . .
C71 C72 C73 119.1(14) . .
C71 C72 H72 120.4 . .
C73 C72 H72 120.4 . .
C74 C73 C72 130.3(16) . .
C74 C73 H73 114.8 . .
C72 C73 H73 114.8 . .
C73 C74 C85 155.8(14) . .
C73 C74 C75 134.5(12) . .
C85 C74 C75 69.7(10) . .
C73 C74 C92 22.1(12) . .
C85 C74 C92 133.7(14) . .
C75 C74 C92 156.6(13) . .
C73 C74 C70 110.5(12) . .
C85 C74 C70 45.3(9) . .
C75 C74 C70 115.0(10) . .
C92 C74 C70 88.5(12) . .
C73 C74 C91 91.8(12) . .
C85 C74 C91 112.4(12) . .
C75 C74 C91 43.1(8) . .
C92 C74 C91 113.6(13) . .
C70 C74 C91 157.3(11) . .
C76 C75 C74 126.4(14) . .
C76 C75 H75 116.8 . .
C74 C75 H75 116.8 . .
C75 C76 C64 122(2) . .
C75 C76 H76 118.9 . .
C64 C76 H76 118.9 . .
C55 C77 C78 125.8(16) . .
C55 C77 H77 117.1 . .
C78 C77 H77 117.1 . .
C79 C78 C77 122.7(16) . .
C79 C78 H78 118.7 . .
C77 C78 H78 118.7 . .
C80 C79 C78 118.2(15) . .
C80 C79 C81 118.8(15) . .
C78 C79 C81 122.6(14) . .
C79 C80 C56 111.9(15) . .
C79 C80 H80 124.0 . .
C56 C80 H80 124.0 . .
C62 C81 C82 123.5(16) . .
C62 C81 C79 120.8(15) . .
C82 C81 C79 115.4(14) . .
C68 C82 C81 113.5(17) . .
C68 C82 H82 123.3 . .
C81 C82 H82 123.3 . .
C84 C83 C93 127(2) . .
C84 C83 C68 115(2) . .
C93 C83 C68 117.3(17) . .
C83 C84 C85 120(2) . .
C83 C84 C62 116.1(17) . .
C85 C84 C62 124.0(17) . .
C74 C85 C86 125.4(18) . .
C74 C85 C84 112.6(18) . .
C86 C85 C84 122(2) . .
C85 C86 C89 124(3) . .
C85 C86 C87 117(2) . .
C89 C86 C87 119(2) . .
C88 C87 C86 123(2) . .
C88 C87 H87 118.5 . .
C86 C87 H87 118.5 . .
C87 C88 C62 125.4(16) . .
C87 C88 H88 117.3 . .
C62 C88 H88 117.3 . .
C86 C89 C90 116(2) . .
C86 C89 H89 121.9 . .
C90 C89 H89 121.9 . .
C91 C90 C89 120.4(18) . .
C91 C90 H90 119.8 . .
C89 C90 H90 119.8 . .
C90 C91 C74 121.6(16) . .
C90 C91 H91 119.2 . .
C74 C91 H91 119.2 . .
C93 C92 C74 106(2) . .
C93 C92 H92 126.8 . .
C74 C92 H92 126.8 . .
C92 C93 C83 120(2) . .
C92 C93 H93 119.9 . .
C83 C93 H93 119.9 . .
C19 O1 B1 121.2(5) . 3_556
C24 O2 B1 122.0(5) . 3_556
C46 O3 B1 123.9(5) . .
C56 O4 B1 120.6(6) . .
O3 B1 O4 114.6(6) . .
O3 B1 O2 115.3(5) . 3_556
O4 B1 O2 100.4(6) . 3_556
O3 B1 O1 102.0(6) . 3_556
O4 B1 O1 112.4(5) . 3_556
O2 B1 O1 112.7(6) 3_556 3_556
C98 N1 C102 107.0(5) . .
C98 N1 C94 112.0(5) . .
C102 N1 C94 111.2(5) . .
C98 N1 C106 110.3(5) . .
C102 N1 C106 110.7(5) . .
C94 N1 C106 105.7(5) . .
N1 C94 C95 116.1(6) . .
N1 C94 H94 108.3 . .
C95 C94 H94 108.3 . .
N1 C94 H94A 108.3 . .
C95 C94 H94A 108.3 . .
H94 C94 H94A 107.4 . .
C96 C95 C94 108.8(6) . .
C96 C95 H95 109.9 . .
C94 C95 H95 109.9 . .
C96 C95 H95A 109.9 . .
C94 C95 H95A 109.9 . .
H95 C95 H95A 108.3 . .
C95 C96 C97 112.3(7) . .
C95 C96 H96 109.1 . .
C97 C96 H96 109.1 . .
C95 C96 H96A 109.1 . .
C97 C96 H96A 109.1 . .
H96 C96 H96A 107.9 . .
C96 C97 H97 109.5 . .
C96 C97 H97A 109.5 . .
H97 C97 H97A 109.5 . .
C96 C97 H97B 109.5 . .
H97 C97 H97B 109.5 . .
H97A C97 H97B 109.5 . .
N1 C98 C99 115.9(6) . .
N1 C98 H98 108.3 . .
C99 C98 H98 108.3 . .
N1 C98 H98A 108.3 . .
C99 C98 H98A 108.3 . .
H98 C98 H98A 107.4 . .
C100 C99 C98 110.2(6) . .
C100 C99 H99 109.6 . .
C98 C99 H99 109.6 . .
C100 C99 H99A 109.6 . .
C98 C99 H99A 109.6 . .
H99 C99 H99A 108.1 . .
C101 C100 C99 112.2(7) . .
C101 C100 H100 109.2 . .
C99 C100 H100 109.2 . .
C101 C100 H101 109.2 . .
C99 C100 H101 109.2 . .
H100 C100 H101 107.9 . .
C100 C101 H102 109.5 . .
C100 C101 H103 109.5 . .
H102 C101 H103 109.5 . .
C100 C101 H104 109.5 . .
H102 C101 H104 109.5 . .
H103 C101 H104 109.5 . .
C103 C102 N1 118.0(6) . .
C103 C102 H105 107.8 . .
N1 C102 H105 107.8 . .
C103 C102 H106 107.8 . .
N1 C102 H106 107.8 . .
H105 C102 H106 107.1 . .
C104 C103 C102 110.5(7) . .
C104 C103 H107 109.5 . .
C102 C103 H107 109.5 . .
C104 C103 H108 109.5 . .
C102 C103 H108 109.5 . .
H107 C103 H108 108.1 . .
C103 C104 C105 114.7(8) . .
C103 C104 H109 108.6 . .
C105 C104 H109 108.6 . .
C103 C104 H110 108.6 . .
C105 C104 H110 108.6 . .
H109 C104 H110 107.6 . .
C104 C105 H111 109.5 . .
C104 C105 H112 109.5 . .
H111 C105 H112 109.5 . .
C104 C105 H113 109.5 . .
H111 C105 H113 109.5 . .
H112 C105 H113 109.5 . .
C107 C106 N1 114.3(6) . .
C107 C106 H114 108.7 . .
N1 C106 H114 108.7 . .
C107 C106 H115 108.7 . .
N1 C106 H115 108.7 . .
H114 C106 H115 107.6 . .
C108 C107 C106 108.3(7) . .
C108 C107 H116 110.0 . .
C106 C107 H116 110.0 . .
C108 C107 H117 110.0 . .
C106 C107 H117 110.0 . .
H116 C107 H117 108.4 . .
C109 C108 C107 114.8(7) . .
C109 C108 H118 108.6 . .
C107 C108 H118 108.6 . .
C109 C108 H119 108.6 . .
C107 C108 H119 108.6 . .
H118 C108 H119 107.5 . .
C108 C109 H120 109.5 . .
C108 C109 H121 109.5 . .
H120 C109 H121 109.5 . .
C108 C109 H122 109.5 . .
H120 C109 H122 109.5 . .
H121 C109 H122 109.5 . .
C111 C110 H123 109.5 . .
C111 C110 H124 109.5 . .
H123 C110 H124 109.5 . .
C111 C110 H125 109.5 . .
H123 C110 H125 109.5 . .
H124 C110 H125 109.5 . .
N2 C111 C110 177.6(9) . .
C113 C112 H126 109.5 . .
C113 C112 H127 109.5 . .
H126 C112 H127 109.5 . .
C113 C112 H128 109.5 . .
H126 C112 H128 109.5 . .
H127 C112 H128 109.5 . .
N3 C113 C112 176(3) . .
C115 C114 H129 109.5 . .
C115 C114 H130 109.5 . .
H129 C114 H130 109.5 . .
C115 C114 H131 109.5 . .
H129 C114 H131 109.5 . .
H130 C114 H131 109.5 . .
N4 C115 C114 178.6(16) . .
C117 C116 H132 109.5 . .
C117 C116 H133 109.5 . .
H132 C116 H133 109.5 . .
C117 C116 H134 109.5 . .
H132 C116 H134 109.5 . .
H133 C116 H134 109.5 . .
N5 C117 C116 161(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.416(9) .
C1 C6 1.418(8) .
C1 C17 1.501(8) .
C2 C3 1.431(7) .
C2 C7 1.451(8) .
C3 C10 1.429(9) .
C3 C4 1.440(8) .
C4 C5 1.393(9) .
C4 C16 1.462(8) .
C5 C6 1.390(8) .
C5 H5 0.9500 .
C6 H6 0.9500 .
C7 C8 1.343(9) .
C7 H7 0.9500 .
C8 C9 1.458(9) .
C8 H8 0.9500 .
C9 C11 1.399(10) .
C9 C10 1.404(9) .
C10 C14 1.453(8) .
C11 C12 1.403(10) .
C11 H11 0.9500 .
C12 C13 1.366(11) .
C12 H12 0.9500 .
C13 C14 1.385(10) .
C13 H13 0.9500 .
C14 C15 1.439(10) .
C15 C16 1.341(10) .
C15 H15 0.9500 .
C16 H16 0.9500 .
C17 C18 1.388(9) .
C17 C22 1.400(9) .
C18 C19 1.415(8) .
C18 H18 0.9500 .
C19 O1 1.359(7) .
C19 C20 1.396(8) .
C20 C21 1.410(8) .
C20 C23 1.520(8) .
C21 C22 1.390(8) .
C21 H21 0.9500 .
C22 H22 0.9500 .
C23 C28 1.403(8) .
C23 C24 1.408(8) .
C24 O2 1.370(7) .
C24 C25 1.423(7) .
C25 C26 1.384(8) .
C25 C33 1.517(7) .
C26 C27 1.416(8) .
C26 H26 0.9500 .
C27 C28 1.407(8) .
C27 C29 1.532(8) .
C28 H28 0.9500 .
C29 C30 1.531(9) .
C29 C32 1.540(8) .
C29 C31 1.546(8) .
C30 H30 0.9800 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C31 H31 0.9800 .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C32 H32 0.9800 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C33 C38 1.391(8) .
C33 C34 1.428(8) .
C34 C35 1.398(7) .
C34 H34 0.9500 .
C35 C36 1.388(8) .
C35 C39 1.510(7) .
C36 C37 1.379(8) .
C36 H36 0.9500 .
C37 C38 1.390(8) .
C37 H37 0.9500 .
C38 H38 0.9500 .
C39 C40 1.394(8) .
C39 C44 1.411(8) .
C40 C41 1.400(8) .
C40 H40 0.9500 .
C41 C42 1.411(8) .
C41 C45 1.486(8) .
C42 C43 1.382(9) .
C42 H42 0.9500 .
C43 C44 1.408(8) .
C43 H43 0.9500 .
C44 H44 0.9500 .
C45 C50 1.402(8) .
C45 C46 1.418(8) .
C46 O3 1.376(6) .
C46 C47 1.405(9) .
C47 C48 1.407(9) .
C47 C55 1.482(8) .
C48 C49 1.403(9) .
C48 H48 0.9500 .
C49 C50 1.383(9) .
C49 C51 1.559(9) .
C50 H50 0.9500 .
C51 C53 1.534(11) .
C51 C52 1.543(11) .
C51 C54 1.544(11) .
C52 H52 0.9800 .
C52 H52A 0.9800 .
C52 H52B 0.9800 .
C53 H53 0.9800 .
C53 H53A 0.9800 .
C53 H53B 0.9800 .
C54 H54 0.9800 .
C54 H54A 0.9800 .
C54 H54B 0.9800 .
C55 C77 1.38(2) .
C55 C56 1.396(9) .
C55 C60 1.480(18) .
C56 O4 1.369(8) .
C56 C57 1.428(12) .
C56 C80 1.523(19) .
C57 C58 1.379(17) .
C57 H57 0.9500 .
C58 C59 1.420(17) .
C58 C61 1.478(14) .
C59 C60 1.406(19) .
C59 H59 0.9500 .
C60 H60 0.9500 .
C61 C66 1.428(16) .
C61 C62 1.482(13) .
C62 C81 1.247(16) .
C62 C63 1.298(12) .
C62 C88 1.427(18) .
C62 C67 1.551(16) .
C62 C84 1.61(2) .
C63 C64 1.42(2) .
C63 C70 1.469(19) .
C64 C76 1.46(2) .
C64 C65 1.48(2) .
C65 C66 1.40(2) .
C65 H65 0.9500 .
C66 H66 0.9500 .
C67 C68 1.476(17) .
C67 H67 0.9500 .
C68 C82 1.275(17) .
C68 C69 1.41(2) .
C68 C83 1.46(3) .
C68 H68 0.9500 .
C68 H68A 0.9500 .
C69 C71 1.38(3) .
C69 C70 1.55(2) .
C70 C74 1.561(16) .
C71 C72 1.39(2) .
C71 H71 0.9500 .
C72 C73 1.43(2) .
C72 H72 0.9500 .
C73 C74 1.30(2) .
C73 H73 0.9500 .
C74 C85 1.352(19) .
C74 C75 1.365(15) .
C74 C92 1.46(3) .
C74 C91 1.587(17) .
C75 C76 1.31(2) .
C75 H75 0.9500 .
C76 H76 0.9500 .
C77 C78 1.42(2) .
C77 H77 0.9500 .
C78 C79 1.41(2) .
C78 H78 0.9500 .
C79 C80 1.41(2) .
C79 C81 1.51(2) .
C80 H80 0.9500 .
C81 C82 1.41(2) .
C82 H82 0.9500 .
C83 C84 1.28(3) .
C83 C93 1.41(3) .
C84 C85 1.38(2) .
C85 C86 1.37(3) .
C86 C89 1.40(3) .
C86 C87 1.46(3) .
C87 C88 1.38(2) .
C87 H87 0.9500 .
C88 H88 0.9500 .
C89 C90 1.46(2) .
C89 H89 0.9500 .
C90 C91 1.36(2) .
C90 H90 0.9500 .
C91 H91 0.9500 .
C92 C93 1.41(3) .
C92 H92 0.9500 .
C93 H93 0.9500 .
O1 B1 1.483(8) 3_556
O2 B1 1.477(9) 3_556
O3 B1 1.466(10) .
O4 B1 1.469(9) .
B1 O2 1.477(9) 3_556
B1 O1 1.483(8) 3_556
N1 C98 1.521(9) .
N1 C102 1.524(9) .
N1 C94 1.529(8) .
N1 C106 1.546(8) .
C94 C95 1.552(8) .
C94 H94 0.9900 .
C94 H94A 0.9900 .
C95 C96 1.510(10) .
C95 H95 0.9900 .
C95 H95A 0.9900 .
C96 C97 1.544(10) .
C96 H96 0.9900 .
C96 H96A 0.9900 .
C97 H97 0.9800 .
C97 H97A 0.9800 .
C97 H97B 0.9800 .
C98 C99 1.533(9) .
C98 H98 0.9900 .
C98 H98A 0.9900 .
C99 C100 1.531(10) .
C99 H99 0.9900 .
C99 H99A 0.9900 .
C100 C101 1.515(10) .
C100 H100 0.9900 .
C100 H101 0.9900 .
C101 H102 0.9800 .
C101 H103 0.9800 .
C101 H104 0.9800 .
C102 C103 1.509(10) .
C102 H105 0.9900 .
C102 H106 0.9900 .
C103 C104 1.506(11) .
C103 H107 0.9900 .
C103 H108 0.9900 .
C104 C105 1.532(12) .
C104 H109 0.9900 .
C104 H110 0.9900 .
C105 H111 0.9800 .
C105 H112 0.9800 .
C105 H113 0.9800 .
C106 C107 1.534(9) .
C106 H114 0.9900 .
C106 H115 0.9900 .
C107 C108 1.534(10) .
C107 H116 0.9900 .
C107 H117 0.9900 .
C108 C109 1.511(12) .
C108 H118 0.9900 .
C108 H119 0.9900 .
C109 H120 0.9800 .
C109 H121 0.9800 .
C109 H122 0.9800 .
C110 C111 1.454(12) .
C110 H123 0.9800 .
C110 H124 0.9800 .
C110 H125 0.9800 .
C111 N2 1.115(9) .
C112 C113 1.529(19) .
C112 H126 0.9800 .
C112 H127 0.9800 .
C112 H128 0.9800 .
C113 N3 1.150(18) .
C114 C115 1.507(14) .
C114 H129 0.9800 .
C114 H130 0.9800 .
C114 H131 0.9800 .
C115 N4 1.136(12) .
C116 C117 1.50(4) .
C116 H132 0.9800 .
C116 H133 0.9800 .
C116 H134 0.9800 .
N5 C117 1.18(4) .
