#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/51/7105151.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_7105151
loop_
_publ_author_name
'Clark, Lawrence'
'Cushion, Michael G'
'Dyer, Hellen E'
'Schwarz, Andrew D'
'Duchateau, Robbert'
'Mountford, Philip'
_publ_section_title
;
 Dicationic and zwitterionic catalysts for the amine-initiated,
 immortal ring-opening polymerisation of rac-lactide: facile synthesis
 of amine-terminated, highly heterotactic PLA.
;
_journal_issue                   2
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              273
_journal_page_last               275
_journal_paper_doi               10.1039/b919162c
_journal_volume                  46
_journal_year                    2009
_chemical_formula_moiety         'C79 H92 B2 N6 O4 Y1, 0.75 (O1 C4 H8)'
_chemical_formula_sum            'C82 H98 B2 N6 O4.75 Y'
_chemical_formula_weight         1354.24
_chemical_name_common
'(Y(H(Me2pz)3)(OiPr)(THF)3)(BPh4)2 . 0.75(THF)'
_chemical_name_systematic
;
[Y{H(Me2pz)3}(OiPr)(THF)3][BPh4]2 . 0.75(THF)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                111.9457(6)
_cell_angle_beta                 107.6075(5)
_cell_angle_gamma                94.1956(7)
_cell_formula_units_Z            4
_cell_length_a                   18.7867(2)
_cell_length_b                   20.3526(2)
_cell_length_c                   22.6804(3)
_cell_measurement_reflns_used    31373
_cell_measurement_temperature    150
_cell_measurement_theta_max      27
_cell_measurement_theta_min      5
_cell_volume                     7494.82(16)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1997-2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device       'Nonius KappaCCD'
_diffrn_measurement_device_type  Area
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.069
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            57506
_diffrn_reflns_theta_full        25.798
_diffrn_reflns_theta_max         27.445
_diffrn_reflns_theta_min         5.090
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.832
_exptl_absorpt_correction_T_max  0.85
_exptl_absorpt_correction_T_min  0.85
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.200
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2876
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.15
_refine_diff_density_min         -0.66
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.1275
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1756
_refine_ls_number_reflns         25134
_refine_ls_number_restraints     70
_refine_ls_R_factor_all          0.1724
_refine_ls_R_factor_gt           0.0853
_refine_ls_shift/su_max          0.001167
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)]
where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)²]²
Ai are:
0.945 0.273 0.659
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1221
_refine_ls_wR_factor_gt          0.0702
_refine_ls_wR_factor_ref         0.0633
_reflns_limit_h_max              24
_reflns_limit_h_min              -24
_reflns_limit_k_max              26
_reflns_limit_k_min              -26
_reflns_limit_l_max              28
_reflns_limit_l_min              -29
_reflns_number_gt                30818
_reflns_number_total             33830
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   2.19
_oxford_diffrn_Wilson_scale      67.84
_oxford_refine_ls_r_factor_ref   0.0651
_oxford_refine_ls_scale          0.12648(11)
_oxford_reflns_number_all        57506
_oxford_reflns_threshold_expression_ref I>3.0\s(I)
_cod_data_source_file            b919162c.txt
_cod_data_source_block           Compound_1[BPh4]2
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C82 H98 B2 N6 O4.75 Y1'
_cod_database_code               7105151
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_oxford_atom_site_special_shape
_atom_site_attached_hydrogens
Y1 Y 0.82973(2) 0.15035(2) 0.744088(19) 0.0260 1.0000 Uani . . . . . . .
N1 N 0.85397(17) 0.04731(17) 0.77825(15) 0.0264 1.0000 Uani . . . . . . .
N2 N 0.92444(17) 0.05661(17) 0.82633(15) 0.0263 1.0000 Uani . . . . . . .
N3 N 0.93886(18) 0.20973(18) 0.85523(16) 0.0288 1.0000 Uani . . . . . . .
N4 N 0.99774(17) 0.17664(17) 0.87272(15) 0.0272 1.0000 Uani . . . . . . .
N5 N 0.95036(18) 0.11798(18) 0.72765(16) 0.0310 1.0000 Uani . . . . . . .
N6 N 0.99687(17) 0.08954(18) 0.76746(15) 0.0277 1.0000 Uani . . . . . . .
O1 O 0.84659(15) 0.23726(15) 0.72498(14) 0.0361 1.0000 Uani . . . . . . .
O2 O 0.78640(15) 0.05165(15) 0.63399(13) 0.0322 1.0000 Uani . . . . . . .
O3 O 0.77569(15) 0.17746(15) 0.83355(13) 0.0334 1.0000 Uani . . . . . . .
O4 O 0.69531(15) 0.14639(16) 0.69429(14) 0.0355 1.0000 Uani . . . . . . .
C1 C 0.8073(2) -0.0020(2) 0.7830(2) 0.0305 1.0000 Uani . . . . . . .
C2 C 0.8476(2) -0.0228(2) 0.8338(2) 0.0349 1.0000 Uani . . . . . . .
C3 C 0.9208(2) 0.0149(2) 0.86072(19) 0.0307 1.0000 Uani . . . . . . .
C4 C 0.7256(2) -0.0286(3) 0.7379(2) 0.0418 1.0000 Uani . . . . . . .
C5 C 0.9886(2) 0.0162(3) 0.9167(2) 0.0410 1.0000 Uani . . . . . . .
C6 C 0.9637(2) 0.2790(2) 0.8995(2) 0.0332 1.0000 Uani . . . . . . .
C7 C 1.0395(2) 0.2906(2) 0.9441(2) 0.0411 1.0000 Uani . . . . . . .
C8 C 1.0598(2) 0.2252(2) 0.9257(2) 0.0352 1.0000 Uani . . . . . . .
C9 C 0.9168(2) 0.3348(2) 0.8993(2) 0.0396 1.0000 Uani . . . . . . .
C10 C 1.1340(3) 0.2038(3) 0.9495(2) 0.0485 1.0000 Uani . . . . . . .
C11 C 0.9790(2) 0.1093(2) 0.6781(2) 0.0338 1.0000 Uani . . . . . . .
C12 C 1.0414(2) 0.0756(3) 0.6861(2) 0.0394 1.0000 Uani . . . . . . .
C13 C 1.0528(2) 0.0644(2) 0.7436(2) 0.0318 1.0000 Uani . . . . . . .
C14 C 0.9440(3) 0.1323(3) 0.6227(2) 0.0462 1.0000 Uani . . . . . . .
C15 C 1.1111(2) 0.0323(3) 0.7785(2) 0.0432 1.0000 Uani . . . . . . .
C16 C 0.9922(2) 0.1014(2) 0.83255(18) 0.0263 1.0000 Uani . . . . . . .
C17 C 0.8695(3) 0.3031(3) 0.7204(3) 0.0483 1.0000 Uani . . . . . . .
C18 C 0.8347(3) 0.2942(3) 0.6469(3) 0.0611 1.0000 Uani . . . . . . .
C19 C 0.9563(3) 0.3247(3) 0.7467(3) 0.0709 1.0000 Uani . . . . . . .
C20 C 0.8122(3) -0.0164(2) 0.6123(2) 0.0383 1.0000 Uani . . . . . . .
C21 C 0.7553(3) -0.0621(3) 0.5422(2) 0.0591 1.0000 Uani . . . . . . .
C22 C 0.7381(3) -0.0063(3) 0.5135(2) 0.0661 1.0000 Uani . . . . . . .
C23 C 0.7365(3) 0.0577(3) 0.5726(2) 0.0454 1.0000 Uani . . . . . . .
C24 C 0.7255(2) 0.2278(3) 0.8466(2) 0.0394 1.0000 Uani . . . . . . .
C25 C 0.7480(3) 0.2660(3) 0.9236(2) 0.0430 1.0000 Uani . . . . . . .
C26 C 0.8061(3) 0.2266(2) 0.9525(2) 0.0398 1.0000 Uani . . . . . . .
C27 C 0.7967(2) 0.1578(2) 0.89158(19) 0.0338 1.0000 Uani . . . . . . .
C28 C 0.6628(2) 0.2005(3) 0.6732(2) 0.0396 1.0000 Uani . . . . . . .
C29 C 0.5845(2) 0.1949(3) 0.6789(2) 0.0437 1.0000 Uani . . . . . . .
C30 C 0.5604(3) 0.1142(3) 0.6559(3) 0.0601 1.0000 Uani . . . . . . .
C31 C 0.6326(2) 0.0924(3) 0.6850(2) 0.0426 1.0000 Uani . . . . . . .
H41 H 0.7142 -0.0047 0.7084 0.0533 1.0000 Uiso R . . . . . .
H42 H 0.6940 -0.0190 0.7647 0.0533 1.0000 Uiso R . . . . . .
H43 H 0.7164 -0.0793 0.7117 0.0533 1.0000 Uiso R . . . . . .
H51 H 1.0313 0.0492 0.9227 0.0521 1.0000 Uiso R . . . . . .
H52 H 0.9785 0.0308 0.9578 0.0521 1.0000 Uiso R . . . . . .
H53 H 0.9992 -0.0310 0.9048 0.0521 1.0000 Uiso R . . . . . .
H71 H 1.0703 0.3352 0.9795 0.0451 1.0000 Uiso R . . . . . .
H91 H 0.8681 0.3125 0.8645 0.0476 1.0000 Uiso R . . . . . .
H92 H 0.9109 0.3563 0.9421 0.0476 1.0000 Uiso R . . . . . .
H93 H 0.9414 0.3711 0.8909 0.0476 1.0000 Uiso R . . . . . .
H101 H 1.1276 0.1530 0.9254 0.0516 1.0000 Uiso R . . . . . .
H102 H 1.1491 0.2159 0.9969 0.0516 1.0000 Uiso R . . . . . .
H103 H 1.1722 0.2284 0.9411 0.0516 1.0000 Uiso R . . . . . .
H121 H 1.0706 0.0634 0.6574 0.0463 1.0000 Uiso R . . . . . .
H141 H 0.9022 0.1534 0.6300 0.0610 1.0000 Uiso R . . . . . .
H142 H 0.9809 0.1669 0.6229 0.0610 1.0000 Uiso R . . . . . .
H143 H 0.9263 0.0914 0.5801 0.0610 1.0000 Uiso R . . . . . .
H151 H 1.1021 0.0323 0.8175 0.0526 1.0000 Uiso R . . . . . .
H152 H 1.1606 0.0603 0.7919 0.0526 1.0000 Uiso R . . . . . .
H153 H 1.1079 -0.0161 0.7483 0.0526 1.0000 Uiso R . . . . . .
H161 H 1.0348 0.0872 0.8562 0.0323 1.0000 Uiso R . . . . . .
H171 H 0.8510 0.3402 0.7482 0.0631 1.0000 Uiso R . . . . . .
H181 H 0.8495 0.3384 0.6442 0.0862 1.0000 Uiso R . . . . . .
H182 H 0.8530 0.2570 0.6191 0.0862 1.0000 Uiso R . . . . . .
H183 H 0.7806 0.2815 0.6316 0.0862 1.0000 Uiso R . . . . . .
H191 H 0.9713 0.3689 0.7443 0.0879 1.0000 Uiso R . . . . . .
H192 H 0.9768 0.3304 0.7925 0.0879 1.0000 Uiso R . . . . . .
H193 H 0.9749 0.2875 0.7191 0.0879 1.0000 Uiso R . . . . . .
H201 H 0.8128 -0.0384 0.6427 0.0459 1.0000 Uiso R . . . . . .
H202 H 0.8620 -0.0082 0.6108 0.0459 1.0000 Uiso R . . . . . .
H211 H 0.7764 -0.0982 0.5163 0.0568 1.0000 Uiso R . . . . . .
H212 H 0.7106 -0.0845 0.5445 0.0568 1.0000 Uiso R . . . . . .
H221 H 0.7775 0.0054 0.4987 0.0715 1.0000 Uiso R . . . . . .
H222 H 0.6905 -0.0232 0.4766 0.0715 1.0000 Uiso R . . . . . .
H231 H 0.7548 0.1018 0.5714 0.0513 1.0000 Uiso R . . . . . .
H232 H 0.6858 0.0562 0.5726 0.0513 1.0000 Uiso R . . . . . .
H241 H 0.7318 0.2620 0.8283 0.0520 1.0000 Uiso R . . . . . .
H242 H 0.6739 0.2020 0.8262 0.0520 1.0000 Uiso R . . . . . .
H251 H 0.7701 0.3158 0.9395 0.0553 1.0000 Uiso R . . . . . .
H252 H 0.7047 0.2618 0.9363 0.0553 1.0000 Uiso R . . . . . .
H261 H 0.8565 0.2546 0.9703 0.0559 1.0000 Uiso R . . . . . .
H262 H 0.7957 0.2165 0.9871 0.0559 1.0000 Uiso R . . . . . .
H271 H 0.8428 0.1405 0.8962 0.0464 1.0000 Uiso R . . . . . .
H272 H 0.7571 0.1216 0.8857 0.0464 1.0000 Uiso R . . . . . .
H281 H 0.6933 0.2476 0.7028 0.0599 1.0000 Uiso R . . . . . .
H282 H 0.6590 0.1905 0.6278 0.0599 1.0000 Uiso R . . . . . .
H291 H 0.5875 0.2204 0.7245 0.0591 1.0000 Uiso R . . . . . .
H292 H 0.5508 0.2123 0.6503 0.0591 1.0000 Uiso R . . . . . .
H301 H 0.5225 0.1038 0.6728 0.0781 1.0000 Uiso R . . . . . .
H302 H 0.5411 0.0903 0.6076 0.0781 1.0000 Uiso R . . . . . .
H311 H 0.6362 0.0918 0.7275 0.0542 1.0000 Uiso R . . . . . .
H312 H 0.6344 0.0458 0.6548 0.0542 1.0000 Uiso R . . . . . .
Y101 Y 0.65986(2) 0.35226(2) 0.282396(19) 0.0263 1.0000 Uani . . . . . . .
N101 N 0.53820(17) 0.39971(18) 0.28120(16) 0.0280 1.0000 Uani . . . . . . .
N102 N 0.50037(18) 0.42090(18) 0.23158(15) 0.0260 1.0000 Uani . . . . . . .
N103 N 0.56696(19) 0.29239(18) 0.16234(16) 0.0320 1.0000 Uani . . . . . . .
N104 N 0.51304(19) 0.32627(19) 0.13622(16) 0.0332 1.0000 Uani . . . . . . .
N105 N 0.65696(18) 0.43807(19) 0.22522(16) 0.0325 1.0000 Uani . . . . . . .
N106 N 0.59052(19) 0.44428(19) 0.18272(16) 0.0315 1.0000 Uani . . . . . . .
O101 O 0.74186(16) 0.31184(16) 0.25093(14) 0.0373 1.0000 Uani . . . . . . .
O102 O 0.71735(15) 0.46897(15) 0.37389(13) 0.0359 1.0000 Uani . . . . . . .
O103 O 0.58615(15) 0.24806(15) 0.27897(14) 0.0361 1.0000 Uani . . . . . . .
O104 O 0.72438(14) 0.33433(15) 0.38426(13) 0.0325 1.0000 Uani . . . . . . .
C101 C 0.5063(2) 0.4239(2) 0.3281(2) 0.0320 1.0000 Uani . . . . . . .
C102 C 0.4496(2) 0.4600(2) 0.3093(2) 0.0300 1.0000 Uani . . . . . . .
C103 C 0.4464(2) 0.4578(2) 0.2478(2) 0.0296 1.0000 Uani . . . . . . .
C104 C 0.5338(2) 0.4127(3) 0.3921(2) 0.0394 1.0000 Uani . . . . . . .
C105 C 0.4000(2) 0.4905(3) 0.2042(2) 0.0403 1.0000 Uani . . . . . . .
C106 C 0.5469(2) 0.2238(2) 0.1154(2) 0.0367 1.0000 Uani . . . . . . .
C107 C 0.4823(3) 0.2147(3) 0.0606(2) 0.0432 1.0000 Uani . . . . . . .
C108 C 0.4612(3) 0.2789(3) 0.0743(2) 0.0412 1.0000 Uani . . . . . . .
C109 C 0.5918(3) 0.1683(2) 0.1244(2) 0.0439 1.0000 Uani . . . . . . .
C110 C 0.3955(3) 0.3008(3) 0.0354(3) 0.0700 1.0000 Uani . . . . . . .
C111 C 0.7120(2) 0.4850(2) 0.2270(2) 0.0377 1.0000 Uani . . . . . . .
C112 C 0.6806(3) 0.5217(2) 0.1866(2) 0.0396 1.0000 Uani . . . . . . .
C113 C 0.6038(3) 0.4944(2) 0.1590(2) 0.0368 1.0000 Uani . . . . . . .
C114 C 0.7944(3) 0.4943(3) 0.2663(3) 0.0516 1.0000 Uani . . . . . . .
C115 C 0.5417(3) 0.5108(3) 0.1100(2) 0.0501 1.0000 Uani . . . . . . .
C116 C 0.5181(2) 0.4022(2) 0.17044(19) 0.0297 1.0000 Uani . . . . . . .
C117 C 0.7901(3) 0.2796(3) 0.2162(3) 0.0547 1.0000 Uani . . . . . . .
C118 C 0.7720(4) 0.2876(4) 0.1498(3) 0.0772 1.0000 Uani . . . . . . .
C119 C 0.8738(3) 0.3114(4) 0.2619(3) 0.0732 1.0000 Uani . . . . . . .
C120 C 0.6851(3) 0.5341(2) 0.3847(2) 0.0460 1.0000 Uani . . . . . . .
C121 C 0.7399(3) 0.5916(3) 0.4490(3) 0.0770 1.0000 Uani . . . . . . .
C122 C 0.7896(7) 0.5609(7) 0.4840(6) 0.0575 0.5000 Uani . . . . . . .
C1221 C 0.8137(6) 0.5667(6) 0.4579(6) 0.0560 0.5000 Uani . . . . . . .
C123 C 0.7959(3) 0.4894(3) 0.4240(3) 0.0530 1.0000 Uani . . . . . . .
C124 C 0.6201(3) 0.1896(2) 0.2919(3) 0.0478 1.0000 Uani . . . . . . .
C125 C 0.5549(3) 0.1259(3) 0.2661(3) 0.0545 1.0000 Uani . . . . . . .
C126 C 0.4914(3) 0.1638(3) 0.2770(3) 0.0547 1.0000 Uani . . . . . . .
C127 C 0.5033(2) 0.2253(3) 0.2570(2) 0.0436 1.0000 Uani . . . . . . .
C128 C 0.7918(3) 0.3023(3) 0.3941(2) 0.0478 1.0000 Uani . . . . . . .
C129 C 0.7951(3) 0.2791(3) 0.4501(2) 0.0575 1.0000 Uani . . . . . . .
C130 C 0.7662(3) 0.3376(3) 0.4955(2) 0.0569 1.0000 Uani . . . . . . .
C131 C 0.7031(3) 0.3513(3) 0.4440(2) 0.0427 1.0000 Uani . . . . . . .
H1041 H 0.5730 0.3857 0.3910 0.0513 1.0000 Uiso R . . . . . .
H1042 H 0.5534 0.4584 0.4301 0.0513 1.0000 Uiso R . . . . . .
H1043 H 0.4925 0.3869 0.3960 0.0513 1.0000 Uiso R . . . . . .
H1051 H 0.4116 0.4781 0.1639 0.0513 1.0000 Uiso R . . . . . .
H1052 H 0.4119 0.5417 0.2287 0.0513 1.0000 Uiso R . . . . . .
H1053 H 0.3471 0.4728 0.1924 0.0513 1.0000 Uiso R . . . . . .
H1071 H 0.4576 0.1712 0.0209 0.0508 1.0000 Uiso R . . . . . .
H1091 H 0.6332 0.1899 0.1667 0.0606 1.0000 Uiso R . . . . . .
H1092 H 0.6111 0.1504 0.0885 0.0606 1.0000 Uiso R . . . . . .
H1093 H 0.5597 0.1295 0.1237 0.0606 1.0000 Uiso R . . . . . .
H1101 H 0.3973 0.3507 0.0598 0.0681 1.0000 Uiso R . . . . . .
H1102 H 0.3985 0.2930 -0.0077 0.0681 1.0000 Uiso R . . . . . .
H1103 H 0.3488 0.2728 0.0291 0.0681 1.0000 Uiso R . . . . . .
H1121 H 0.7077 0.5576 0.1796 0.0507 1.0000 Uiso R . . . . . .
H1141 H 0.7994 0.4633 0.2893 0.0652 1.0000 Uiso R . . . . . .
H1142 H 0.8144 0.5432 0.2986 0.0652 1.0000 Uiso R . . . . . .
H1143 H 0.8218 0.4819 0.2360 0.0652 1.0000 Uiso R . . . . . .
H1151 H 0.4941 0.4825 0.1013 0.0713 1.0000 Uiso R . . . . . .
H1152 H 0.5404 0.5608 0.1292 0.0713 1.0000 Uiso R . . . . . .
H1153 H 0.5508 0.4991 0.0687 0.0713 1.0000 Uiso R . . . . . .
H1161 H 0.4801 0.4149 0.1405 0.0334 1.0000 Uiso R . . . . . .
H1171 H 0.7809 0.2294 0.2062 0.0785 1.0000 Uiso R . . . . . .
H1181 H 0.8039 0.2654 0.1262 0.1007 1.0000 Uiso R . . . . . .
H1182 H 0.7800 0.3377 0.1594 0.1007 1.0000 Uiso R . . . . . .
H1183 H 0.7201 0.2653 0.1223 0.1007 1.0000 Uiso R . . . . . .
H1191 H 0.9063 0.2892 0.2391 0.0968 1.0000 Uiso R . . . . . .
H1192 H 0.8831 0.3618 0.2726 0.0968 1.0000 Uiso R . . . . . .
H1193 H 0.8837 0.3046 0.3026 0.0968 1.0000 Uiso R . . . . . .
H1201 H 0.6803 0.5480 0.3483 0.0520 1.0000 Uiso R . . . . . .
H1202 H 0.6364 0.5253 0.3880 0.0520 1.0000 Uiso R . . . . . .
H1211 H 0.7673 0.6251 0.4395 0.0702 0.5000 Uiso R . . . . . .
H1212 H 0.7125 0.6162 0.4765 0.0702 0.5000 Uiso R . . . . . .
H1221 H 0.8381 0.5929 0.5092 0.0661 0.5000 Uiso R . . . . . .
H1222 H 0.7710 0.5484 0.5138 0.0661 0.5000 Uiso R . . . . . .
H1223 H 0.8418 0.5812 0.5048 0.0574 0.5000 Uiso R . . . . . .
H1224 H 0.8429 0.5867 0.4387 0.0574 0.5000 Uiso R . . . . . .
H1231 H 0.8327 0.5001 0.4061 0.0544 0.5000 Uiso R . . . . . .
H1232 H 0.8073 0.4520 0.4386 0.0544 0.5000 Uiso R . . . . . .
H1241 H 0.6464 0.2051 0.3394 0.0615 1.0000 Uiso R . . . . . .
H1242 H 0.6548 0.1768 0.2686 0.0615 1.0000 Uiso R . . . . . .
H1251 H 0.5657 0.0972 0.2913 0.0673 1.0000 Uiso R . . . . . .
H1252 H 0.5434 0.0963 0.2192 0.0673 1.0000 Uiso R . . . . . .
H1261 H 0.4958 0.1816 0.3234 0.0706 1.0000 Uiso R . . . . . .
H1262 H 0.4430 0.1323 0.2492 0.0706 1.0000 Uiso R . . . . . .
H1271 H 0.4826 0.2643 0.2793 0.0545 1.0000 Uiso R . . . . . .
H1272 H 0.4804 0.2095 0.2091 0.0545 1.0000 Uiso R . . . . . .
H1281 H 0.8367 0.3369 0.4071 0.0683 1.0000 Uiso R . . . . . .
H1282 H 0.7864 0.2619 0.3534 0.0683 1.0000 Uiso R . . . . . .
H1291 H 0.8455 0.2767 0.4733 0.0776 1.0000 Uiso R . . . . . .
H1292 H 0.7619 0.2334 0.4330 0.0776 1.0000 Uiso R . . . . . .
H1301 H 0.8055 0.3799 0.5228 0.0781 1.0000 Uiso R . . . . . .
H1302 H 0.7476 0.3225 0.5240 0.0781 1.0000 Uiso R . . . . . .
H1311 H 0.6978 0.4003 0.4614 0.0647 1.0000 Uiso R . . . . . .
H1312 H 0.6562 0.3201 0.4325 0.0647 1.0000 Uiso R . . . . . .
B1 B 1.0144(3) 0.1963(3) 0.4543(2) 0.0304 1.0000 Uani . . . . . . .
C32 C 1.0594(2) 0.1650(2) 0.50920(19) 0.0303 1.0000 Uani . . . . . . .
C33 C 1.1138(2) 0.2089(3) 0.5734(2) 0.0370 1.0000 Uani . . . . . . .
C34 C 1.1574(2) 0.1800(3) 0.6156(2) 0.0480 1.0000 Uani . . . . . . .
C35 C 1.1487(2) 0.1069(3) 0.5956(2) 0.0473 1.0000 Uani . . . . . . .
C36 C 1.0950(2) 0.0617(3) 0.5331(2) 0.0421 1.0000 Uani . . . . . . .
C37 C 1.0520(2) 0.0903(2) 0.4908(2) 0.0376 1.0000 Uani . . . . . . .
C38 C 1.0671(2) 0.1885(2) 0.40615(19) 0.0268 1.0000 Uani . . . . . . .
C39 C 1.1386(2) 0.2340(3) 0.4322(2) 0.0389 1.0000 Uani . . . . . . .
C40 C 1.1865(3) 0.2284(3) 0.3953(2) 0.0437 1.0000 Uani . . . . . . .
C41 C 1.1637(3) 0.1756(2) 0.3294(2) 0.0389 1.0000 Uani . . . . . . .
C42 C 1.0941(3) 0.1285(3) 0.3028(2) 0.0440 1.0000 Uani . . . . . . .
C43 C 1.0475(2) 0.1348(2) 0.3414(2) 0.0378 1.0000 Uani . . . . . . .
C44 C 1.0081(2) 0.2814(2) 0.4919(2) 0.0341 1.0000 Uani . . . . . . .
C45 C 0.9969(3) 0.3086(3) 0.5536(2) 0.0467 1.0000 Uani . . . . . . .
C46 C 0.9859(3) 0.3794(3) 0.5834(3) 0.0605 1.0000 Uani . . . . . . .
C47 C 0.9859(3) 0.4244(3) 0.5507(3) 0.0671 1.0000 Uani . . . . . . .
C48 C 0.9959(3) 0.3985(3) 0.4886(3) 0.0577 1.0000 Uani . . . . . . .
C49 C 1.0072(3) 0.3286(2) 0.4599(2) 0.0407 1.0000 Uani . . . . . . .
C50 C 0.9254(2) 0.1524(2) 0.4081(2) 0.0284 1.0000 Uani . . . . . . .
C51 C 0.8809(2) 0.1121(3) 0.4275(2) 0.0431 1.0000 Uani . . . . . . .
C52 C 0.8049(3) 0.0781(3) 0.3873(3) 0.0576 1.0000 Uani . . . . . . .
C53 C 0.7702(3) 0.0836(3) 0.3271(3) 0.0534 1.0000 Uani . . . . . . .
C54 C 0.8121(3) 0.1236(3) 0.3067(2) 0.0439 1.0000 Uani . . . . . . .
C55 C 0.8871(2) 0.1571(2) 0.3468(2) 0.0344 1.0000 Uani . . . . . . .
H331 H 1.1199 0.2600 0.5889 0.0476 1.0000 Uiso R . . . . . .
H341 H 1.1944 0.2114 0.6586 0.0618 1.0000 Uiso R . . . . . .
H351 H 1.1788 0.0875 0.6243 0.0704 1.0000 Uiso R . . . . . .
H361 H 1.0872 0.0107 0.5187 0.0609 1.0000 Uiso R . . . . . .
H371 H 1.0158 0.0582 0.4476 0.0539 1.0000 Uiso R . . . . . .
H391 H 1.1552 0.2702 0.4775 0.0532 1.0000 Uiso R . . . . . .
H401 H 1.2344 0.2612 0.4151 0.0518 1.0000 Uiso R . . . . . .
H411 H 1.1958 0.1714 0.3034 0.0498 1.0000 Uiso R . . . . . .
H421 H 1.0771 0.0921 0.2576 0.0528 1.0000 Uiso R . . . . . .
H431 H 1.0007 0.1005 0.3227 0.0456 1.0000 Uiso R . . . . . .
H451 H 0.9965 0.2780 0.5765 0.0587 1.0000 Uiso R . . . . . .
H461 H 0.9794 0.3965 0.6262 0.0756 1.0000 Uiso R . . . . . .
H471 H 0.9784 0.4724 0.5703 0.0837 1.0000 Uiso R . . . . . .
H481 H 0.9951 0.4288 0.4653 0.0673 1.0000 Uiso R . . . . . .
H491 H 1.0149 0.3121 0.4177 0.0551 1.0000 Uiso R . . . . . .
H511 H 0.9033 0.1081 0.4693 0.0560 1.0000 Uiso R . . . . . .
H521 H 0.7766 0.0506 0.4017 0.0732 1.0000 Uiso R . . . . . .
H531 H 0.7183 0.0606 0.2999 0.0638 1.0000 Uiso R . . . . . .
H541 H 0.7898 0.1276 0.2650 0.0555 1.0000 Uiso R . . . . . .
H551 H 0.9146 0.1854 0.3325 0.0424 1.0000 Uiso R . . . . . .
B2 B 0.4933(3) 0.2930(3) 0.5361(3) 0.0338 1.0000 Uani . . . . . . .
C56 C 0.5155(2) 0.2124(2) 0.50749(19) 0.0327 1.0000 Uani . . . . . . .
C57 C 0.4757(3) 0.1486(2) 0.5019(2) 0.0420 1.0000 Uani . . . . . . .
C58 C 0.4930(3) 0.0812(3) 0.4729(3) 0.0583 1.0000 Uani . . . . . . .
C59 C 0.5534(3) 0.0754(3) 0.4500(3) 0.0599 1.0000 Uani . . . . . . .
C60 C 0.5958(3) 0.1378(3) 0.4561(3) 0.0578 1.0000 Uani . . . . . . .
C61 C 0.5769(3) 0.2049(3) 0.4843(2) 0.0469 1.0000 Uani . . . . . . .
C62 C 0.4396(2) 0.2982(2) 0.5826(2) 0.0322 1.0000 Uani . . . . . . .
C63 C 0.4606(3) 0.3464(2) 0.6512(2) 0.0384 1.0000 Uani . . . . . . .
C64 C 0.4106(3) 0.3532(3) 0.6872(2) 0.0485 1.0000 Uani . . . . . . .
C65 C 0.3375(3) 0.3114(3) 0.6554(3) 0.0532 1.0000 Uani . . . . . . .
C66 C 0.3145(3) 0.2637(3) 0.5877(3) 0.0505 1.0000 Uani . . . . . . .
C67 C 0.3647(2) 0.2578(2) 0.5527(2) 0.0404 1.0000 Uani . . . . . . .
C68 C 0.4412(2) 0.3069(3) 0.4723(2) 0.0405 1.0000 Uani . . . . . . .
C69 C 0.4121(2) 0.2555(3) 0.4049(2) 0.0480 1.0000 Uani . . . . . . .
C70 C 0.3629(3) 0.2707(4) 0.3522(3) 0.0690 1.0000 Uani . . . . . . .
C71 C 0.3432(3) 0.3378(5) 0.3683(4) 0.0763 1.0000 Uani . . . . . . .
C72 C 0.3726(4) 0.3904(5) 0.4338(4) 0.0823 1.0000 Uani . . . . . . .
C73 C 0.4197(3) 0.3744(3) 0.4848(3) 0.0585 1.0000 Uani . . . . . . .
C74 C 0.5759(2) 0.3526(2) 0.5800(2) 0.0370 1.0000 Uani . . . . . . .
C75 C 0.6050(3) 0.4024(3) 0.5608(2) 0.0471 1.0000 Uani . . . . . . .
C76 C 0.6795(3) 0.4500(3) 0.6011(3) 0.0478 1.0000 Uani . . . . . . .
C77 C 0.7215(3) 0.4461(3) 0.6587(3) 0.0578 1.0000 Uani . . . . . . .
C78 C 0.6950(3) 0.3986(3) 0.6800(3) 0.0565 1.0000 Uani . . . . . . .
C79 C 0.6248(3) 0.3526(3) 0.6414(3) 0.0485 1.0000 Uani . . . . . . .
H571 H 0.4346 0.1515 0.5183 0.0447 1.0000 Uiso R . . . . . .
H581 H 0.4639 0.0391 0.4698 0.0607 1.0000 Uiso R . . . . . .
H591 H 0.5651 0.0296 0.4296 0.0640 1.0000 Uiso R . . . . . .
H601 H 0.6380 0.1350 0.4411 0.0707 1.0000 Uiso R . . . . . .
H611 H 0.6069 0.2474 0.4889 0.0638 1.0000 Uiso R . . . . . .
H631 H 0.5105 0.3761 0.6739 0.0511 1.0000 Uiso R . . . . . .
H641 H 0.4275 0.3860 0.7338 0.0612 1.0000 Uiso R . . . . . .
H651 H 0.3036 0.3157 0.6797 0.0711 1.0000 Uiso R . . . . . .
H661 H 0.2642 0.2349 0.5651 0.0677 1.0000 Uiso R . . . . . .
H671 H 0.3475 0.2248 0.5061 0.0526 1.0000 Uiso R . . . . . .
H691 H 0.4252 0.2093 0.3945 0.0657 1.0000 Uiso R . . . . . .
H701 H 0.3438 0.2355 0.3064 0.0981 1.0000 Uiso R . . . . . .
H711 H 0.3089 0.3476 0.3337 0.1130 1.0000 Uiso R . . . . . .
H721 H 0.3610 0.4372 0.4443 0.1193 1.0000 Uiso R . . . . . .
H731 H 0.4389 0.4101 0.5304 0.0976 1.0000 Uiso R . . . . . .
H751 H 0.5753 0.4053 0.5201 0.0672 1.0000 Uiso R . . . . . .
H761 H 0.6984 0.4840 0.5871 0.0651 1.0000 Uiso R . . . . . .
H771 H 0.7707 0.4768 0.6850 0.0699 1.0000 Uiso R . . . . . .
H781 H 0.7248 0.3973 0.7215 0.0671 1.0000 Uiso R . . . . . .
H791 H 0.6080 0.3189 0.6567 0.0594 1.0000 Uiso R . . . . . .
B101 B 0.2703(3) 0.0121(3) 0.0073(2) 0.0303 1.0000 Uani . . . . . . .
C132 C 0.3202(2) -0.0287(2) 0.0512(2) 0.0306 1.0000 Uani . . . . . . .
C133 C 0.3572(2) 0.0018(3) 0.1215(2) 0.0377 1.0000 Uani . . . . . . .
C134 C 0.4016(2) -0.0351(3) 0.1556(2) 0.0391 1.0000 Uani . . . . . . .
C135 C 0.4078(3) -0.1047(3) 0.1190(3) 0.0447 1.0000 Uani . . . . . . .
C136 C 0.3710(3) -0.1367(3) 0.0500(2) 0.0423 1.0000 Uani . . . . . . .
C137 C 0.3277(2) -0.0996(2) 0.0172(2) 0.0380 1.0000 Uani . . . . . . .
C138 C 0.3189(2) 0.0337(2) -0.03516(18) 0.0294 1.0000 Uani . . . . . . .
C139 C 0.3872(2) 0.0128(2) -0.03965(19) 0.0321 1.0000 Uani . . . . . . .
C140 C 0.4247(2) 0.0301(2) -0.0784(2) 0.0384 1.0000 Uani . . . . . . .
C141 C 0.3948(3) 0.0703(3) -0.1134(2) 0.0438 1.0000 Uani . . . . . . .
C142 C 0.3281(2) 0.0935(3) -0.1092(2) 0.0449 1.0000 Uani . . . . . . .
C143 C 0.2926(2) 0.0766(3) -0.0696(2) 0.0373 1.0000 Uani . . . . . . .
C144 C 0.1908(2) -0.0468(2) -0.0463(2) 0.0303 1.0000 Uani . . . . . . .
C145 C 0.1630(2) -0.0704(2) -0.11707(19) 0.0343 1.0000 Uani . . . . . . .
C146 C 0.0960(3) -0.1230(3) -0.1594(2) 0.0476 1.0000 Uani . . . . . . .
C147 C 0.0536(3) -0.1532(3) -0.1329(2) 0.0482 1.0000 Uani . . . . . . .
C148 C 0.0793(3) -0.1319(3) -0.0632(2) 0.0441 1.0000 Uani . . . . . . .
C149 C 0.1455(2) -0.0804(2) -0.0211(2) 0.0357 1.0000 Uani . . . . . . .
C150 C 0.2538(2) 0.0877(2) 0.05624(19) 0.0306 1.0000 Uani . . . . . . .
C151 C 0.3140(3) 0.1479(3) 0.1000(2) 0.0421 1.0000 Uani . . . . . . .
C152 C 0.3030(3) 0.2121(3) 0.1434(2) 0.0503 1.0000 Uani . . . . . . .
C153 C 0.2313(3) 0.2204(3) 0.1455(2) 0.0506 1.0000 Uani . . . . . . .
C154 C 0.1706(3) 0.1623(3) 0.1028(2) 0.0447 1.0000 Uani . . . . . . .
C155 C 0.1818(2) 0.0980(2) 0.0589(2) 0.0332 1.0000 Uani . . . . . . .
H1331 H 0.3524 0.0492 0.1472 0.0485 1.0000 Uiso R . . . . . .
H1341 H 0.4271 -0.0125 0.2036 0.0513 1.0000 Uiso R . . . . . .
H1351 H 0.4377 -0.1298 0.1416 0.0619 1.0000 Uiso R . . . . . .
H1361 H 0.3752 -0.1844 0.0246 0.0571 1.0000 Uiso R . . . . . .
H1371 H 0.3013 -0.1234 -0.0306 0.0533 1.0000 Uiso R . . . . . .
H1391 H 0.4088 -0.0145 -0.0154 0.0377 1.0000 Uiso R . . . . . .
H1401 H 0.4709 0.0147 -0.0799 0.0448 1.0000 Uiso R . . . . . .
H1411 H 0.4187 0.0808 -0.1412 0.0552 1.0000 Uiso R . . . . . .
H1421 H 0.3074 0.1220 -0.1324 0.0598 1.0000 Uiso R . . . . . .
H1431 H 0.2481 0.0944 -0.0660 0.0479 1.0000 Uiso R . . . . . .
H1451 H 0.1915 -0.0501 -0.1367 0.0377 1.0000 Uiso R . . . . . .
H1461 H 0.0798 -0.1375 -0.2071 0.0542 1.0000 Uiso R . . . . . .
H1471 H 0.0075 -0.1881 -0.1619 0.0558 1.0000 Uiso R . . . . . .
H1481 H 0.0507 -0.1530 -0.0443 0.0573 1.0000 Uiso R . . . . . .
H1491 H 0.1618 -0.0669 0.0265 0.0486 1.0000 Uiso R . . . . . .
H1511 H 0.3637 0.1437 0.0991 0.0493 1.0000 Uiso R . . . . . .
H1521 H 0.3456 0.2512 0.1725 0.0640 1.0000 Uiso R . . . . . .
H1531 H 0.2235 0.2643 0.1752 0.0702 1.0000 Uiso R . . . . . .
H1541 H 0.1207 0.1661 0.1033 0.0671 1.0000 Uiso R . . . . . .
H1551 H 0.1392 0.0591 0.0291 0.0501 1.0000 Uiso R . . . . . .
B102 B 0.2337(3) 0.4937(3) -0.0087(2) 0.0345 1.0000 Uani . . . . . . .
C156 C 0.2428(2) 0.4241(2) -0.0710(2) 0.0336 1.0000 Uani . . . . . . .
C157 C 0.1811(3) 0.3792(3) -0.1288(2) 0.0576 1.0000 Uani . . . . . . .
C158 C 0.1873(4) 0.3171(3) -0.1782(3) 0.0803 1.0000 Uani . . . . . . .
C159 C 0.2569(4) 0.2957(3) -0.1710(3) 0.0706 1.0000 Uani . . . . . . .
C160 C 0.3194(3) 0.3390(3) -0.1147(2) 0.0518 1.0000 Uani . . . . . . .
C161 C 0.3116(3) 0.4008(2) -0.0661(2) 0.0391 1.0000 Uani . . . . . . .
C162 C 0.3131(2) 0.5581(2) 0.0292(2) 0.0406 1.0000 Uani . . . . . . .
C163 C 0.3500(2) 0.5940(2) 0.1003(2) 0.0448 1.0000 Uani . . . . . . .
C164 C 0.4147(3) 0.6496(3) 0.1304(3) 0.0627 1.0000 Uani . . . . . . .
C165 C 0.4444(3) 0.6714(3) 0.0914(3) 0.0701 1.0000 Uani . . . . . . .
C166 C 0.4108(3) 0.6388(3) 0.0222(3) 0.0687 1.0000 Uani . . . . . . .
C167 C 0.3453(3) 0.5822(3) -0.0085(3) 0.0529 1.0000 Uani . . . . . . .
C168 C 0.1586(2) 0.5241(2) -0.0410(2) 0.0326 1.0000 Uani . . . . . . .
C169 C 0.1618(3) 0.5750(3) -0.0681(2) 0.0465 1.0000 Uani . . . . . . .
C170 C 0.0976(3) 0.5978(3) -0.0971(3) 0.0552 1.0000 Uani . . . . . . .
C171 C 0.0270(3) 0.5701(3) -0.0996(2) 0.0495 1.0000 Uani . . . . . . .
C172 C 0.0207(2) 0.5200(2) -0.0741(2) 0.0378 1.0000 Uani . . . . . . .
C173 C 0.0859(2) 0.4984(2) -0.0451(2) 0.0353 1.0000 Uani . . . . . . .
C174 C 0.2198(2) 0.4664(2) 0.0475(2) 0.0346 1.0000 Uani . . . . . . .
C175 C 0.1943(2) 0.5090(3) 0.0989(2) 0.0471 1.0000 Uani . . . . . . .
C176 C 0.1823(3) 0.4876(3) 0.1470(2) 0.0541 1.0000 Uani . . . . . . .
C177 C 0.1958(3) 0.4228(3) 0.1465(3) 0.0570 1.0000 Uani . . . . . . .
C178 C 0.2203(3) 0.3785(3) 0.0975(2) 0.0501 1.0000 Uani . . . . . . .
C179 C 0.2313(2) 0.4001(3) 0.0487(2) 0.0379 1.0000 Uani . . . . . . .
H1571 H 0.1327 0.3920 -0.1339 0.0618 1.0000 Uiso R . . . . . .
H1581 H 0.1439 0.2896 -0.2179 0.0820 1.0000 Uiso R . . . . . .
H1591 H 0.2608 0.2520 -0.2039 0.0819 1.0000 Uiso R . . . . . .
H1601 H 0.3678 0.3261 -0.1093 0.0707 1.0000 Uiso R . . . . . .
H1611 H 0.3554 0.4292 -0.0271 0.0551 1.0000 Uiso R . . . . . .
H1631 H 0.3296 0.5799 0.1284 0.0458 1.0000 Uiso R . . . . . .
H1641 H 0.4386 0.6720 0.1785 0.0722 1.0000 Uiso R . . . . . .
H1651 H 0.4885 0.7093 0.1124 0.0733 1.0000 Uiso R . . . . . .
H1661 H 0.4312 0.6543 -0.0051 0.0849 1.0000 Uiso R . . . . . .
H1671 H 0.3219 0.5597 -0.0566 0.0659 1.0000 Uiso R . . . . . .
H1691 H 0.2103 0.5948 -0.0661 0.0558 1.0000 Uiso R . . . . . .
H1701 H 0.1024 0.6325 -0.1151 0.0680 1.0000 Uiso R . . . . . .
H1711 H -0.0171 0.5856 -0.1190 0.0601 1.0000 Uiso R . . . . . .
H1721 H -0.0276 0.5000 -0.0760 0.0465 1.0000 Uiso R . . . . . .
H1731 H 0.0806 0.4637 -0.0272 0.0392 1.0000 Uiso R . . . . . .
H1751 H 0.1860 0.5553 0.1012 0.0565 1.0000 Uiso R . . . . . .
H1761 H 0.1642 0.5177 0.1803 0.0650 1.0000 Uiso R . . . . . .
H1771 H 0.1884 0.4081 0.1797 0.0676 1.0000 Uiso R . . . . . .
H1781 H 0.2300 0.3331 0.0969 0.0552 1.0000 Uiso R . . . . . .
H1791 H 0.2473 0.3681 0.0147 0.0462 1.0000 Uiso R . . . . . .
O5 O 0.6199(2) 0.9247(2) 0.34406(19) 0.0780 1.0000 Uani D U . . . . .
C80 C 0.6296(3) 0.8551(3) 0.3440(3) 0.0646 1.0000 Uani D U . . . . .
C81 C 0.6051(5) 0.8026(3) 0.2699(3) 0.0918 1.0000 Uani D U . . . . .
C82 C 0.6047(6) 0.8461(4) 0.2312(4) 0.1308 1.0000 Uani D U . . . . .
C83 C 0.6094(5) 0.9227(3) 0.2794(3) 0.1096 1.0000 Uani D U . . . . .
H801 H 0.6819 0.8570 0.3663 0.0855 1.0000 Uiso R . . . . . .
H802 H 0.5998 0.8412 0.3662 0.0855 1.0000 Uiso R . . . . . .
H811 H 0.6379 0.7693 0.2631 0.1176 1.0000 Uiso R . . . . . .
H812 H 0.5543 0.7767 0.2554 0.1176 1.0000 Uiso R . . . . . .
H821 H 0.6493 0.8442 0.2197 0.1604 1.0000 Uiso R . . . . . .
H822 H 0.5608 0.8294 0.1909 0.1604 1.0000 Uiso R . . . . . .
H831 H 0.6506 0.9552 0.2824 0.1277 1.0000 Uiso R . . . . . .
H832 H 0.5628 0.9365 0.2629 0.1277 1.0000 Uiso R . . . . . .
O105 O 0.0659(6) 0.3660(6) 0.2340(5) 0.1134 0.5000 Uani D U . . . . .
C180 C 0.0635(6) 0.4359(6) 0.2825(6) 0.0781 0.5000 Uani D U . . . . .
C181 C 0.1056(8) 0.4396(7) 0.3513(6) 0.0962 0.5000 Uani D U . . . . .
C182 C 0.1279(10) 0.3685(8) 0.3423(7) 0.1077 0.5000 Uani D U . . . . .
C183 C 0.1167(9) 0.3305(8) 0.2691(6) 0.1094 0.5000 Uani D U . . . . .
H21 H 0.8272 -0.0570 0.8469 0.0436 1.0000 Uiso R . . . . . .
H1021 H 0.4192 0.4822 0.3346 0.0379 1.0000 Uiso R . . . . . .
H1801 H 0.0867 0.4738 0.2752 0.1046 0.5000 Uiso R . . . . . .
H1802 H 0.0119 0.4390 0.2776 0.1046 0.5000 Uiso R . . . . . .
H1811 H 0.1499 0.4775 0.3734 0.1098 0.5000 Uiso R . . . . . .
H1812 H 0.0741 0.4482 0.3781 0.1098 0.5000 Uiso R . . . . . .
H1821 H 0.1804 0.3761 0.3684 0.1307 0.5000 Uiso R . . . . . .
H1822 H 0.0978 0.3418 0.3561 0.1307 0.5000 Uiso R . . . . . .
H1831 H 0.1634 0.3318 0.2610 0.1200 0.5000 Uiso R . . . . . .
H1832 H 0.0917 0.2815 0.2530 0.1200 0.5000 Uiso R . . . . . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Y -2.7962 3.5667 17.7760 1.4029 10.2946 12.8006 5.7263 0.1256 3.2659 104.3540
1.9121 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
B 0.0013 0.0007 2.0545 23.2185 1.3326 1.0210 1.0979 60.3498 0.7068 0.1403
-0.1932 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 . Y1 . N3 . 76.93(10) yes
N1 . Y1 . N5 . 72.32(10) yes
N3 . Y1 . N5 . 70.37(10) yes
N1 . Y1 . O1 . 161.68(10) yes
N3 . Y1 . O1 . 90.49(11) yes
N5 . Y1 . O1 . 91.04(11) yes
N1 . Y1 . O2 . 80.36(9) yes
N3 . Y1 . O2 . 143.87(10) yes
N5 . Y1 . O2 . 76.17(10) yes
O1 . Y1 . O2 . 103.55(10) yes
N1 . Y1 . O3 . 79.04(9) yes
N3 . Y1 . O3 . 72.95(10) yes
N5 . Y1 . O3 . 137.42(9) yes
O1 . Y1 . O3 . 110.26(11) yes
O2 . Y1 . O3 . 129.33(9) yes
N1 . Y1 . O4 . 112.77(10) yes
N3 . Y1 . O4 . 140.70(10) yes
N5 . Y1 . O4 . 148.60(10) yes
O1 . Y1 . O4 . 85.41(10) yes
O2 . Y1 . O4 . 74.40(9) yes
O3 . Y1 . O4 . 72.00(9) yes
Y1 . N1 . N2 . 117.1(2) yes
Y1 . N1 . C1 . 131.9(3) yes
N2 . N1 . C1 . 104.8(3) yes
N1 . N2 . C3 . 111.3(3) yes
N1 . N2 . C16 . 121.5(3) yes
C3 . N2 . C16 . 127.0(3) yes
Y1 . N3 . N4 . 122.1(2) yes
Y1 . N3 . C6 . 130.8(3) yes
N4 . N3 . C6 . 105.1(3) yes
N3 . N4 . C8 . 111.6(3) yes
N3 . N4 . C16 . 120.1(3) yes
C8 . N4 . C16 . 127.9(3) yes
Y1 . N5 . N6 . 121.2(2) yes
Y1 . N5 . C11 . 134.0(3) yes
N6 . N5 . C11 . 103.7(3) yes
N5 . N6 . C13 . 112.3(3) yes
N5 . N6 . C16 . 119.3(3) yes
C13 . N6 . C16 . 127.2(3) yes
Y1 . O1 . C17 . 171.0(3) yes
Y1 . O2 . C20 . 128.8(2) yes
Y1 . O2 . C23 . 122.1(2) yes
C20 . O2 . C23 . 108.2(3) yes
Y1 . O3 . C24 . 125.7(2) yes
Y1 . O3 . C27 . 127.9(2) yes
C24 . O3 . C27 . 105.6(3) yes
Y1 . O4 . C28 . 126.0(2) yes
Y1 . O4 . C31 . 125.7(2) yes
C28 . O4 . C31 . 108.2(3) yes
N1 . C1 . C2 . 110.1(3) yes
N1 . C1 . C4 . 121.7(4) yes
C2 . C1 . C4 . 128.1(4) yes
C1 . C2 . C3 . 107.3(4) yes
C1 . C2 . H21 . 126.2 no
C3 . C2 . H21 . 126.4 no
N2 . C3 . C2 . 106.4(3) yes
N2 . C3 . C5 . 122.2(4) yes
C2 . C3 . C5 . 131.4(4) yes
C1 . C4 . H41 . 109.4 no
C1 . C4 . H42 . 109.8 no
H41 . C4 . H42 . 109.5 no
C1 . C4 . H43 . 109.2 no
H41 . C4 . H43 . 109.5 no
H42 . C4 . H43 . 109.5 no
C3 . C5 . H51 . 109.3 no
C3 . C5 . H52 . 110.1 no
H51 . C5 . H52 . 109.5 no
C3 . C5 . H53 . 109.0 no
H51 . C5 . H53 . 109.5 no
H52 . C5 . H53 . 109.5 no
N3 . C6 . C7 . 110.5(4) yes
N3 . C6 . C9 . 123.1(4) yes
C7 . C6 . C9 . 126.4(4) yes
C6 . C7 . C8 . 106.3(4) yes
C6 . C7 . H71 . 126.9 no
C8 . C7 . H71 . 126.7 no
N4 . C8 . C7 . 106.4(4) yes
N4 . C8 . C10 . 121.8(4) yes
C7 . C8 . C10 . 131.6(4) yes
C6 . C9 . H91 . 109.1 no
C6 . C9 . H92 . 109.6 no
H91 . C9 . H92 . 109.5 no
C6 . C9 . H93 . 109.7 no
H91 . C9 . H93 . 109.5 no
H92 . C9 . H93 . 109.5 no
C8 . C10 . H101 . 108.9 no
C8 . C10 . H102 . 109.7 no
H101 . C10 . H102 . 109.5 no
C8 . C10 . H103 . 109.8 no
H101 . C10 . H103 . 109.5 no
H102 . C10 . H103 . 109.5 no
N5 . C11 . C12 . 111.2(4) yes
N5 . C11 . C14 . 121.3(4) yes
C12 . C11 . C14 . 127.5(4) yes
C11 . C12 . C13 . 106.8(4) yes
C11 . C12 . H121 . 126.6 no
C13 . C12 . H121 . 126.6 no
N6 . C13 . C12 . 106.0(4) yes
N6 . C13 . C15 . 122.6(4) yes
C12 . C13 . C15 . 131.4(4) yes
C11 . C14 . H141 . 109.2 no
C11 . C14 . H142 . 109.6 no
H141 . C14 . H142 . 109.5 no
C11 . C14 . H143 . 109.6 no
H141 . C14 . H143 . 109.5 no
H142 . C14 . H143 . 109.5 no
C13 . C15 . H151 . 109.4 no
C13 . C15 . H152 . 109.4 no
H151 . C15 . H152 . 109.5 no
C13 . C15 . H153 . 109.7 no
H151 . C15 . H153 . 109.5 no
H152 . C15 . H153 . 109.5 no
N2 . C16 . N4 . 111.5(3) yes
N2 . C16 . N6 . 112.1(3) yes
N4 . C16 . N6 . 111.7(3) yes
N2 . C16 . H161 . 106.9 no
N4 . C16 . H161 . 107.1 no
N6 . C16 . H161 . 107.2 no
O1 . C17 . C18 . 109.9(4) yes
O1 . C17 . C19 . 110.1(4) yes
C18 . C17 . C19 . 111.2(4) yes
O1 . C17 . H171 . 108.5 no
C18 . C17 . H171 . 108.7 no
C19 . C17 . H171 . 108.5 no
C17 . C18 . H181 . 109.6 no
C17 . C18 . H182 . 108.7 no
H181 . C18 . H182 . 109.5 no
C17 . C18 . H183 . 110.0 no
H181 . C18 . H183 . 109.5 no
H182 . C18 . H183 . 109.5 no
C17 . C19 . H191 . 109.8 no
C17 . C19 . H192 . 110.0 no
H191 . C19 . H192 . 109.5 no
C17 . C19 . H193 . 108.5 no
H191 . C19 . H193 . 109.5 no
H192 . C19 . H193 . 109.5 no
O2 . C20 . C21 . 104.7(4) yes
O2 . C20 . H201 . 110.2 no
C21 . C20 . H201 . 111.4 no
O2 . C20 . H202 . 110.5 no
C21 . C20 . H202 . 110.5 no
H201 . C20 . H202 . 109.5 no
C20 . C21 . C22 . 102.0(4) yes
C20 . C21 . H211 . 111.5 no
C22 . C21 . H211 . 111.9 no
C20 . C21 . H212 . 110.9 no
C22 . C21 . H212 . 110.9 no
H211 . C21 . H212 . 109.5 no
C21 . C22 . C23 . 103.4(4) yes
C21 . C22 . H221 . 110.6 no
C23 . C22 . H221 . 110.2 no
C21 . C22 . H222 . 111.3 no
C23 . C22 . H222 . 111.7 no
H221 . C22 . H222 . 109.5 no
C22 . C23 . O2 . 105.9(4) yes
C22 . C23 . H231 . 111.4 no
O2 . C23 . H231 . 110.5 no
C22 . C23 . H232 . 109.8 no
O2 . C23 . H232 . 109.9 no
H231 . C23 . H232 . 109.5 no
O3 . C24 . C25 . 106.8(3) yes
O3 . C24 . H241 . 110.0 no
C25 . C24 . H241 . 110.4 no
O3 . C24 . H242 . 109.7 no
C25 . C24 . H242 . 110.4 no
H241 . C24 . H242 . 109.5 no
C24 . C25 . C26 . 105.4(4) yes
C24 . C25 . H251 . 110.5 no
C26 . C25 . H251 . 110.9 no
C24 . C25 . H252 . 110.5 no
C26 . C25 . H252 . 110.0 no
H251 . C25 . H252 . 109.5 no
C25 . C26 . C27 . 103.6(3) yes
C25 . C26 . H261 . 110.5 no
C27 . C26 . H261 . 110.2 no
C25 . C26 . H262 . 111.6 no
C27 . C26 . H262 . 111.3 no
H261 . C26 . H262 . 109.5 no
C26 . C27 . O3 . 105.1(3) yes
C26 . C27 . H271 . 111.3 no
O3 . C27 . H271 . 110.5 no
C26 . C27 . H272 . 110.1 no
O3 . C27 . H272 . 110.2 no
H271 . C27 . H272 . 109.5 no
O4 . C28 . C29 . 104.7(3) yes
O4 . C28 . H281 . 110.4 no
C29 . C28 . H281 . 110.3 no
O4 . C28 . H282 . 110.9 no
C29 . C28 . H282 . 111.1 no
H281 . C28 . H282 . 109.5 no
C28 . C29 . C30 . 101.3(4) yes
C28 . C29 . H291 . 111.5 no
C30 . C29 . H291 . 110.8 no
C28 . C29 . H292 . 111.6 no
C30 . C29 . H292 . 112.0 no
H291 . C29 . H292 . 109.5 no
C29 . C30 . C31 . 103.8(4) yes
C29 . C30 . H301 . 110.9 no
C31 . C30 . H301 . 111.4 no
C29 . C30 . H302 . 110.5 no
C31 . C30 . H302 . 110.7 no
H301 . C30 . H302 . 109.5 no
C30 . C31 . O4 . 106.5(4) yes
C30 . C31 . H311 . 110.2 no
O4 . C31 . H311 . 110.1 no
C30 . C31 . H312 . 110.8 no
O4 . C31 . H312 . 109.7 no
H311 . C31 . H312 . 109.5 no
N101 . Y101 . N103 . 72.84(10) yes
N101 . Y101 . N105 . 74.38(10) yes
N103 . Y101 . N105 . 69.95(11) yes
N101 . Y101 . O101 . 160.46(11) yes
N103 . Y101 . O101 . 89.78(11) yes
N105 . Y101 . O101 . 91.54(11) yes
N101 . Y101 . O102 . 82.34(10) yes
N103 . Y101 . O102 . 141.52(10) yes
N105 . Y101 . O102 . 75.37(10) yes
O101 . Y101 . O102 . 107.57(11) yes
N101 . Y101 . O103 . 82.46(10) yes
N103 . Y101 . O103 . 76.17(10) yes
N105 . Y101 . O103 . 143.22(10) yes
O101 . Y101 . O103 . 102.39(11) yes
O102 . Y101 . O103 . 129.76(10) yes
N101 . Y101 . O104 . 114.43(9) yes
N103 . Y101 . O104 . 144.98(10) yes
N105 . Y101 . O104 . 144.62(10) yes
O101 . Y101 . O104 . 84.91(10) yes
O102 . Y101 . O104 . 72.28(9) yes
O103 . Y101 . O104 . 71.29(9) yes
Y101 . N101 . N102 . 121.5(2) yes
Y101 . N101 . C101 . 132.7(3) yes
N102 . N101 . C101 . 104.4(3) yes
N101 . N102 . C103 . 111.8(3) yes
N101 . N102 . C116 . 120.6(3) yes
C103 . N102 . C116 . 127.6(3) yes
Y101 . N103 . N104 . 121.9(2) yes
Y101 . N103 . C106 . 132.5(3) yes
N104 . N103 . C106 . 104.6(3) yes
N103 . N104 . C108 . 111.0(3) yes
N103 . N104 . C116 . 121.1(3) yes
C108 . N104 . C116 . 127.7(3) yes
Y101 . N105 . N106 . 122.8(2) yes
Y101 . N105 . C111 . 132.3(3) yes
N106 . N105 . C111 . 104.9(3) yes
N105 . N106 . C113 . 111.7(3) yes
N105 . N106 . C116 . 120.1(3) yes
C113 . N106 . C116 . 128.2(3) yes
Y101 . O101 . C117 . 169.3(3) yes
Y101 . O102 . C120 . 126.0(2) yes
Y101 . O102 . C123 . 124.9(3) yes
C120 . O102 . C123 . 108.6(3) yes
Y101 . O103 . C124 . 123.0(2) yes
Y101 . O103 . C127 . 129.4(2) yes
C124 . O103 . C127 . 107.3(3) yes
Y101 . O104 . C128 . 124.3(2) yes
Y101 . O104 . C131 . 127.3(2) yes
C128 . O104 . C131 . 108.4(3) yes
N101 . C101 . C102 . 111.1(3) yes
N101 . C101 . C104 . 120.6(4) yes
C102 . C101 . C104 . 128.3(4) yes
C101 . C102 . C103 . 106.9(3) yes
C101 . C102 . H1021 . 126.6 no
C103 . C102 . H1021 . 126.5 no
N102 . C103 . C102 . 105.9(3) yes
N102 . C103 . C105 . 122.6(4) yes
C102 . C103 . C105 . 131.5(4) yes
C101 . C104 . H1041 . 109.6 no
C101 . C104 . H1042 . 109.3 no
H1041 . C104 . H1042 . 109.5 no
C101 . C104 . H1043 . 109.4 no
H1041 . C104 . H1043 . 109.5 no
H1042 . C104 . H1043 . 109.5 no
C103 . C105 . H1051 . 109.6 no
C103 . C105 . H1052 . 109.1 no
H1051 . C105 . H1052 . 109.5 no
C103 . C105 . H1053 . 109.8 no
H1051 . C105 . H1053 . 109.5 no
H1052 . C105 . H1053 . 109.5 no
N103 . C106 . C107 . 110.5(4) yes
N103 . C106 . C109 . 121.6(4) yes
C107 . C106 . C109 . 127.9(4) yes
C106 . C107 . C108 . 107.4(4) yes
C106 . C107 . H1071 . 126.4 no
C108 . C107 . H1071 . 126.2 no
N104 . C108 . C107 . 106.5(4) yes
N104 . C108 . C110 . 122.3(4) yes
C107 . C108 . C110 . 131.2(4) yes
C106 . C109 . H1091 . 109.4 no
C106 . C109 . H1092 . 109.5 no
H1091 . C109 . H1092 . 109.5 no
C106 . C109 . H1093 . 109.5 no
H1091 . C109 . H1093 . 109.5 no
H1092 . C109 . H1093 . 109.5 no
C108 . C110 . H1101 . 109.4 no
C108 . C110 . H1102 . 109.2 no
H1101 . C110 . H1102 . 109.5 no
C108 . C110 . H1103 . 109.8 no
H1101 . C110 . H1103 . 109.5 no
H1102 . C110 . H1103 . 109.5 no
N105 . C111 . C112 . 110.5(4) yes
N105 . C111 . C114 . 122.6(4) yes
C112 . C111 . C114 . 126.9(4) yes
C111 . C112 . C113 . 106.2(4) yes
C111 . C112 . H1121 . 126.7 no
C113 . C112 . H1121 . 127.0 no
C112 . C113 . N106 . 106.7(4) yes
C112 . C113 . C115 . 130.2(4) yes
N106 . C113 . C115 . 123.0(4) yes
C111 . C114 . H1141 . 109.2 no
C111 . C114 . H1142 . 109.7 no
H1141 . C114 . H1142 . 109.5 no
C111 . C114 . H1143 . 109.5 no
H1141 . C114 . H1143 . 109.5 no
H1142 . C114 . H1143 . 109.5 no
C113 . C115 . H1151 . 108.8 no
C113 . C115 . H1152 . 109.9 no
H1151 . C115 . H1152 . 109.5 no
C113 . C115 . H1153 . 109.7 no
H1151 . C115 . H1153 . 109.5 no
H1152 . C115 . H1153 . 109.5 no
N102 . C116 . N106 . 112.1(3) yes
N102 . C116 . N104 . 112.7(3) yes
N106 . C116 . N104 . 112.0(3) yes
N102 . C116 . H1161 . 106.4 no
N106 . C116 . H1161 . 106.5 no
N104 . C116 . H1161 . 106.6 no
O101 . C117 . C118 . 110.6(4) yes
O101 . C117 . C119 . 110.3(4) yes
C118 . C117 . C119 . 112.0(4) yes
O101 . C117 . H1171 . 108.1 no
C118 . C117 . H1171 . 108.3 no
C119 . C117 . H1171 . 107.3 no
C117 . C118 . H1181 . 110.6 no
C117 . C118 . H1182 . 108.7 no
H1181 . C118 . H1182 . 109.5 no
C117 . C118 . H1183 . 109.0 no
H1181 . C118 . H1183 . 109.5 no
H1182 . C118 . H1183 . 109.5 no
C117 . C119 . H1191 . 110.6 no
C117 . C119 . H1192 . 107.7 no
H1191 . C119 . H1192 . 109.5 no
C117 . C119 . H1193 . 110.1 no
H1191 . C119 . H1193 . 109.5 no
H1192 . C119 . H1193 . 109.5 no
O102 . C120 . C121 . 106.0(4) yes
O102 . C120 . H1201 . 110.4 no
C121 . C120 . H1201 . 109.7 no
O102 . C120 . H1202 . 110.1 no
C121 . C120 . H1202 . 111.1 no
H1201 . C120 . H1202 . 109.5 no
C120 . C121 . C122 . 109.7(7) yes
C120 . C121 . C1221 . 104.7(6) yes
C122 . C121 . C1221 . 35.4(5) yes
C120 . C121 . H1211 . 110.1 no
C122 . C121 . H1211 . 110.3 no
C1221 . C121 . H1211 . 80.2 no
C120 . C121 . H1212 . 109.1 no
C122 . C121 . H1212 . 108.2 no
C1221 . C121 . H1212 . 138.3 no
H1211 . C121 . H1212 . 109.5 no
C121 . C122 . C123 . 103.3(8) yes
C121 . C122 . H1221 . 110.3 no
C123 . C122 . H1221 . 110.2 no
C121 . C122 . H1222 . 112.4 no
C123 . C122 . H1222 . 111.1 no
H1221 . C122 . H1222 . 109.5 no
C121 . C1221 . C123 . 107.5(7) yes
C121 . C1221 . H1223 . 110.2 no
C123 . C1221 . H1223 . 109.4 no
C121 . C1221 . H1224 . 109.9 no
C123 . C1221 . H1224 . 110.4 no
H1223 . C1221 . H1224 . 109.5 no
O102 . C123 . C122 . 100.3(5) yes
O102 . C123 . C1221 . 106.3(6) yes
C122 . C123 . C1221 . 32.8(6) yes
O102 . C123 . H1231 . 111.7 no
C122 . C123 . H1231 . 112.0 no
C1221 . C123 . H1231 . 80.1 no
O102 . C123 . H1232 . 111.0 no
C122 . C123 . H1232 . 112.2 no
C1221 . C123 . H1232 . 133.6 no
H1231 . C123 . H1232 . 109.5 no
O103 . C124 . C125 . 106.9(4) yes
O103 . C124 . H1241 . 109.9 no
C125 . C124 . H1241 . 110.0 no
O103 . C124 . H1242 . 110.0 no
C125 . C124 . H1242 . 110.6 no
H1241 . C124 . H1242 . 109.5 no
C124 . C125 . C126 . 101.2(4) yes
C124 . C125 . H1251 . 112.0 no
C126 . C125 . H1251 . 111.9 no
C124 . C125 . H1252 . 111.0 no
C126 . C125 . H1252 . 111.1 no
H1251 . C125 . H1252 . 109.5 no
C125 . C126 . C127 . 103.2(4) yes
C125 . C126 . H1261 . 110.7 no
C127 . C126 . H1261 . 110.9 no
C125 . C126 . H1262 . 111.0 no
C127 . C126 . H1262 . 111.5 no
H1261 . C126 . H1262 . 109.5 no
C126 . C127 . O103 . 105.2(4) yes
C126 . C127 . H1271 . 110.9 no
O103 . C127 . H1271 . 110.0 no
C126 . C127 . H1272 . 110.7 no
O103 . C127 . H1272 . 110.5 no
H1271 . C127 . H1272 . 109.5 no
O104 . C128 . C129 . 105.2(3) yes
O104 . C128 . H1281 . 110.8 no
C129 . C128 . H1281 . 110.2 no
O104 . C128 . H1282 . 110.1 no
C129 . C128 . H1282 . 111.0 no
H1281 . C128 . H1282 . 109.5 no
C128 . C129 . C130 . 102.6(4) yes
C128 . C129 . H1291 . 111.7 no
C130 . C129 . H1291 . 112.1 no
C128 . C129 . H1292 . 110.9 no
C130 . C129 . H1292 . 110.0 no
H1291 . C129 . H1292 . 109.5 no
C129 . C130 . C131 . 102.0(4) yes
C129 . C130 . H1301 . 110.2 no
C131 . C130 . H1301 . 110.4 no
C129 . C130 . H1302 . 112.6 no
C131 . C130 . H1302 . 112.0 no
H1301 . C130 . H1302 . 109.5 no
C130 . C131 . O104 . 106.3(4) yes
C130 . C131 . H1311 . 111.4 no
O104 . C131 . H1311 . 110.4 no
C130 . C131 . H1312 . 109.5 no
O104 . C131 . H1312 . 109.8 no
H1311 . C131 . H1312 . 109.5 no
C32 . B1 . C38 . 103.6(3) yes
C32 . B1 . C44 . 112.3(3) yes
C38 . B1 . C44 . 111.2(3) yes
C32 . B1 . C50 . 114.1(3) yes
C38 . B1 . C50 . 111.3(3) yes
C44 . B1 . C50 . 104.5(3) yes
B1 . C32 . C33 . 123.6(4) yes
B1 . C32 . C37 . 121.0(4) yes
C33 . C32 . C37 . 115.0(4) yes
C32 . C33 . C34 . 122.1(5) yes
C32 . C33 . H331 . 118.3 no
C34 . C33 . H331 . 119.5 no
C33 . C34 . C35 . 121.0(4) yes
C33 . C34 . H341 . 119.9 no
C35 . C34 . H341 . 119.1 no
C34 . C35 . C36 . 118.7(4) yes
C34 . C35 . H351 . 120.7 no
C36 . C35 . H351 . 120.6 no
C35 . C36 . C37 . 120.4(5) yes
C35 . C36 . H361 . 120.0 no
C37 . C36 . H361 . 119.6 no
C32 . C37 . C36 . 122.7(4) yes
C32 . C37 . H371 . 118.1 no
C36 . C37 . H371 . 119.2 no
B1 . C38 . C39 . 120.3(3) yes
B1 . C38 . C43 . 123.9(4) yes
C39 . C38 . C43 . 115.6(4) yes
C38 . C39 . C40 . 123.0(4) yes
C38 . C39 . H391 . 118.2 no
C40 . C39 . H391 . 118.9 no
C39 . C40 . C41 . 119.8(4) yes
C39 . C40 . H401 . 119.8 no
C41 . C40 . H401 . 120.4 no
C40 . C41 . C42 . 118.5(4) yes
C40 . C41 . H411 . 120.6 no
C42 . C41 . H411 . 120.8 no
C41 . C42 . C43 . 120.4(4) yes
C41 . C42 . H421 . 120.0 no
C43 . C42 . H421 . 119.6 no
C42 . C43 . C38 . 122.5(4) yes
C42 . C43 . H431 . 118.9 no
C38 . C43 . H431 . 118.5 no
B1 . C44 . C45 . 122.5(4) yes
B1 . C44 . C49 . 121.2(4) yes
C45 . C44 . C49 . 116.1(4) yes
C44 . C45 . C46 . 122.7(5) yes
C44 . C45 . H451 . 118.5 no
C46 . C45 . H451 . 118.8 no
C45 . C46 . C47 . 119.5(5) yes
C45 . C46 . H461 . 120.4 no
C47 . C46 . H461 . 120.1 no
C46 . C47 . C48 . 119.0(5) yes
C46 . C47 . H471 . 120.3 no
C48 . C47 . H471 . 120.6 no
C47 . C48 . C49 . 120.9(5) yes
C47 . C48 . H481 . 119.7 no
C49 . C48 . H481 . 119.4 no
C44 . C49 . C48 . 121.8(4) yes
C44 . C49 . H491 . 118.6 no
C48 . C49 . H491 . 119.7 no
B1 . C50 . C51 . 124.3(4) yes
B1 . C50 . C55 . 120.7(3) yes
C51 . C50 . C55 . 114.8(4) yes
C50 . C51 . C52 . 121.7(4) yes
C50 . C51 . H511 . 118.8 no
C52 . C51 . H511 . 119.5 no
C51 . C52 . C53 . 121.2(4) yes
C51 . C52 . H521 . 119.5 no
C53 . C52 . H521 . 119.3 no
C52 . C53 . C54 . 118.7(4) yes
C52 . C53 . H531 . 121.0 no
C54 . C53 . H531 . 120.3 no
C53 . C54 . C55 . 119.7(4) yes
C53 . C54 . H541 . 120.4 no
C55 . C54 . H541 . 119.8 no
C50 . C55 . C54 . 123.8(4) yes
C50 . C55 . H551 . 117.7 no
C54 . C55 . H551 . 118.5 no
C56 . B2 . C62 . 112.8(3) yes
C56 . B2 . C68 . 109.3(4) yes
C62 . B2 . C68 . 104.4(3) yes
C56 . B2 . C74 . 105.9(3) yes
C62 . B2 . C74 . 111.8(4) yes
C68 . B2 . C74 . 112.7(4) yes
B2 . C56 . C57 . 125.2(4) yes
B2 . C56 . C61 . 119.7(4) yes
C57 . C56 . C61 . 115.1(4) yes
C56 . C57 . C58 . 123.1(5) yes
C56 . C57 . H571 . 117.8 no
C58 . C57 . H571 . 119.0 no
C57 . C58 . C59 . 120.3(5) yes
C57 . C58 . H581 . 120.0 no
C59 . C58 . H581 . 119.6 no
C58 . C59 . C60 . 118.6(5) yes
C58 . C59 . H591 . 120.8 no
C60 . C59 . H591 . 120.7 no
C59 . C60 . C61 . 120.5(5) yes
C59 . C60 . H601 . 119.9 no
C61 . C60 . H601 . 119.7 no
C56 . C61 . C60 . 122.3(5) yes
C56 . C61 . H611 . 118.0 no
C60 . C61 . H611 . 119.7 no
B2 . C62 . C63 . 124.8(4) yes
B2 . C62 . C67 . 120.2(4) yes
C63 . C62 . C67 . 114.7(4) yes
C62 . C63 . C64 . 122.7(4) yes
C62 . C63 . H631 . 118.4 no
C64 . C63 . H631 . 118.8 no
C63 . C64 . C65 . 120.1(4) yes
C63 . C64 . H641 . 119.9 no
C65 . C64 . H641 . 119.9 no
C64 . C65 . C66 . 118.9(4) yes
C64 . C65 . H651 . 120.3 no
C66 . C65 . H651 . 120.8 no
C65 . C66 . C67 . 120.3(5) yes
C65 . C66 . H661 . 119.8 no
C67 . C66 . H661 . 119.9 no
C62 . C67 . C66 . 123.2(4) yes
C62 . C67 . H671 . 118.0 no
C66 . C67 . H671 . 118.8 no
B2 . C68 . C69 . 124.8(4) yes
B2 . C68 . C73 . 118.8(4) yes
C69 . C68 . C73 . 116.3(4) yes
C68 . C69 . C70 . 121.4(6) yes
C68 . C69 . H691 . 118.8 no
C70 . C69 . H691 . 119.9 no
C69 . C70 . C71 . 119.3(6) yes
C69 . C70 . H701 . 120.7 no
C71 . C70 . H701 . 120.0 no
C70 . C71 . C72 . 120.9(6) yes
C70 . C71 . H711 . 119.7 no
C72 . C71 . H711 . 119.4 no
C71 . C72 . C73 . 119.1(7) yes
C71 . C72 . H721 . 120.7 no
C73 . C72 . H721 . 120.2 no
C68 . C73 . C72 . 123.1(6) yes
C68 . C73 . H731 . 117.6 no
C72 . C73 . H731 . 119.4 no
B2 . C74 . C75 . 125.7(4) yes
B2 . C74 . C79 . 119.9(4) yes
C75 . C74 . C79 . 114.3(4) yes
C74 . C75 . C76 . 121.8(4) yes
C74 . C75 . H751 . 118.9 no
C76 . C75 . H751 . 119.3 no
C75 . C76 . C77 . 119.4(4) yes
C75 . C76 . H761 . 120.4 no
C77 . C76 . H761 . 120.1 no
C76 . C77 . C78 . 120.9(5) yes
C76 . C77 . H771 . 119.7 no
C78 . C77 . H771 . 119.3 no
C77 . C78 . C79 . 119.7(5) yes
C77 . C78 . H781 . 120.0 no
C79 . C78 . H781 . 120.3 no
C74 . C79 . C78 . 123.8(5) yes
C74 . C79 . H791 . 117.9 no
C78 . C79 . H791 . 118.3 no
C132 . B101 . C138 . 109.3(3) yes
C132 . B101 . C144 . 106.4(3) yes
C138 . B101 . C144 . 109.8(3) yes
C132 . B101 . C150 . 112.5(3) yes
C138 . B101 . C150 . 107.0(3) yes
C144 . B101 . C150 . 111.9(3) yes
B101 . C132 . C133 . 125.3(4) yes
B101 . C132 . C137 . 119.7(4) yes
C133 . C132 . C137 . 115.0(4) yes
C132 . C133 . C134 . 122.4(4) yes
C132 . C133 . H1331 . 118.3 no
C134 . C133 . H1331 . 119.3 no
C133 . C134 . C135 . 119.8(4) yes
C133 . C134 . H1341 . 120.5 no
C135 . C134 . H1341 . 119.7 no
C134 . C135 . C136 . 119.3(4) yes
C134 . C135 . H1351 . 120.3 no
C136 . C135 . H1351 . 120.4 no
C135 . C136 . C137 . 120.2(5) yes
C135 . C136 . H1361 . 119.7 no
C137 . C136 . H1361 . 120.1 no
C132 . C137 . C136 . 123.3(4) yes
C132 . C137 . H1371 . 117.9 no
C136 . C137 . H1371 . 118.8 no
B101 . C138 . C139 . 125.2(4) yes
B101 . C138 . C143 . 119.9(4) yes
C139 . C138 . C143 . 114.9(4) yes
C138 . C139 . C140 . 123.0(4) yes
C138 . C139 . H1391 . 118.2 no
C140 . C139 . H1391 . 118.8 no
C139 . C140 . C141 . 119.7(4) yes
C139 . C140 . H1401 . 119.9 no
C141 . C140 . H1401 . 120.4 no
C140 . C141 . C142 . 119.3(4) yes
C140 . C141 . H1411 . 120.4 no
C142 . C141 . H1411 . 120.3 no
C141 . C142 . C143 . 119.9(4) yes
C141 . C142 . H1421 . 120.1 no
C143 . C142 . H1421 . 120.0 no
C138 . C143 . C142 . 123.0(4) yes
C138 . C143 . H1431 . 118.1 no
C142 . C143 . H1431 . 118.9 no
B101 . C144 . C145 . 126.2(4) yes
B101 . C144 . C149 . 119.1(3) yes
C145 . C144 . C149 . 114.7(4) yes
C144 . C145 . C146 . 122.4(4) yes
C144 . C145 . H1451 . 118.2 no
C146 . C145 . H1451 . 119.5 no
C145 . C146 . C147 . 121.0(4) yes
C145 . C146 . H1461 . 119.0 no
C147 . C146 . H1461 . 119.9 no
C146 . C147 . C148 . 118.5(4) yes
C146 . C147 . H1471 . 120.6 no
C148 . C147 . H1471 . 120.8 no
C147 . C148 . C149 . 120.9(4) yes
C147 . C148 . H1481 . 119.4 no
C149 . C148 . H1481 . 119.7 no
C144 . C149 . C148 . 122.4(4) yes
C144 . C149 . H1491 . 118.6 no
C148 . C149 . H1491 . 119.0 no
B101 . C150 . C151 . 120.5(4) yes
B101 . C150 . C155 . 124.6(4) yes
C151 . C150 . C155 . 114.9(4) yes
C150 . C151 . C152 . 122.5(4) yes
C150 . C151 . H1511 . 117.8 no
C152 . C151 . H1511 . 119.8 no
C151 . C152 . C153 . 121.3(5) yes
C151 . C152 . H1521 . 119.5 no
C153 . C152 . H1521 . 119.2 no
C152 . C153 . C154 . 117.8(5) yes
C152 . C153 . H1531 . 121.5 no
C154 . C153 . H1531 . 120.7 no
C153 . C154 . C155 . 120.7(4) yes
C153 . C154 . H1541 . 119.8 no
C155 . C154 . H1541 . 119.5 no
C150 . C155 . C154 . 122.8(4) yes
C150 . C155 . H1551 . 117.8 no
C154 . C155 . H1551 . 119.5 no
C156 . B102 . C162 . 110.0(3) yes
C156 . B102 . C168 . 108.4(3) yes
C162 . B102 . C168 . 111.2(4) yes
C156 . B102 . C174 . 108.8(4) yes
C162 . B102 . C174 . 108.9(3) yes
C168 . B102 . C174 . 109.5(3) yes
B102 . C156 . C157 . 122.7(4) yes
B102 . C156 . C161 . 122.4(4) yes
C157 . C156 . C161 . 114.5(4) yes
C156 . C157 . C158 . 122.9(5) yes
C156 . C157 . H1571 . 117.8 no
C158 . C157 . H1571 . 119.3 no
C157 . C158 . C159 . 120.6(5) yes
C157 . C158 . H1581 . 119.5 no
C159 . C158 . H1581 . 119.9 no
C158 . C159 . C160 . 118.3(5) yes
C158 . C159 . H1591 . 120.7 no
C160 . C159 . H1591 . 121.0 no
C159 . C160 . C161 . 120.0(5) yes
C159 . C160 . H1601 . 119.8 no
C161 . C160 . H1601 . 120.2 no
C156 . C161 . C160 . 123.7(4) yes
C156 . C161 . H1611 . 117.8 no
C160 . C161 . H1611 . 118.5 no
B102 . C162 . C163 . 123.7(4) yes
B102 . C162 . C167 . 120.9(4) yes
C163 . C162 . C167 . 115.3(4) yes
C162 . C163 . C164 . 122.2(5) yes
C162 . C163 . H1631 . 118.5 no
C164 . C163 . H1631 . 119.3 no
C163 . C164 . C165 . 120.5(5) yes
C163 . C164 . H1641 . 119.8 no
C165 . C164 . H1641 . 119.7 no
C164 . C165 . C166 . 120.0(5) yes
C164 . C165 . H1651 . 119.9 no
C166 . C165 . H1651 . 120.1 no
C165 . C166 . C167 . 119.6(5) yes
C165 . C166 . H1661 . 120.1 no
C167 . C166 . H1661 . 120.3 no
C166 . C167 . C162 . 122.4(5) yes
C166 . C167 . H1671 . 119.5 no
C162 . C167 . H1671 . 118.0 no
B102 . C168 . C169 . 123.9(4) yes
B102 . C168 . C173 . 121.9(4) yes
C169 . C168 . C173 . 114.3(4) yes
C168 . C169 . C170 . 122.9(4) yes
C168 . C169 . H1691 . 117.8 no
C170 . C169 . H1691 . 119.3 no
C169 . C170 . C171 . 119.9(5) yes
C169 . C170 . H1701 . 120.1 no
C171 . C170 . H1701 . 120.0 no
C170 . C171 . C172 . 119.6(4) yes
C170 . C171 . H1711 . 120.6 no
C172 . C171 . H1711 . 119.9 no
C171 . C172 . C173 . 119.3(4) yes
C171 . C172 . H1721 . 120.4 no
C173 . C172 . H1721 . 120.3 no
C168 . C173 . C172 . 124.1(4) yes
C168 . C173 . H1731 . 117.6 no
C172 . C173 . H1731 . 118.3 no
B102 . C174 . C175 . 122.2(4) yes
B102 . C174 . C179 . 123.9(4) yes
C175 . C174 . C179 . 113.9(4) yes
C174 . C175 . C176 . 123.4(5) yes
C174 . C175 . H1751 . 118.0 no
C176 . C175 . H1751 . 118.5 no
C175 . C176 . C177 . 120.1(5) yes
C175 . C176 . H1761 . 120.6 no
C177 . C176 . H1761 . 119.3 no
C176 . C177 . C178 . 119.4(5) yes
C176 . C177 . H1771 . 120.5 no
C178 . C177 . H1771 . 120.1 no
C177 . C178 . C179 . 120.2(5) yes
C177 . C178 . H1781 . 119.8 no
C179 . C178 . H1781 . 120.1 no
C178 . C179 . C174 . 123.0(4) yes
C178 . C179 . H1791 . 118.7 no
C174 . C179 . H1791 . 118.3 no
C80 . O5 . C83 . 109.9(4) yes
O5 . C80 . C81 . 106.0(4) yes
O5 . C80 . H801 . 109.9 no
C81 . C80 . H801 . 109.1 no
O5 . C80 . H802 . 110.6 no
C81 . C80 . H802 . 111.6 no
H801 . C80 . H802 . 109.5 no
C80 . C81 . C82 . 106.7(5) yes
C80 . C81 . H811 . 111.5 no
C82 . C81 . H811 . 111.9 no
C80 . C81 . H812 . 109.1 no
C82 . C81 . H812 . 108.0 no
H811 . C81 . H812 . 109.5 no
C81 . C82 . C83 . 105.6(5) yes
C81 . C82 . H821 . 108.1 no
C83 . C82 . H821 . 109.1 no
C81 . C82 . H822 . 112.4 no
C83 . C82 . H822 . 111.9 no
H821 . C82 . H822 . 109.5 no
C82 . C83 . O5 . 108.9(5) yes
C82 . C83 . H831 . 111.1 no
O5 . C83 . H831 . 109.5 no
C82 . C83 . H832 . 108.5 no
O5 . C83 . H832 . 109.5 no
H831 . C83 . H832 . 109.5 no
C180 . O105 . C183 . 110.2(9) yes
O105 . C180 . C181 . 106.2(8) yes
O105 . C180 . H1801 . 110.2 no
C181 . C180 . H1801 . 111.2 no
O105 . C180 . H1802 . 109.8 no
C181 . C180 . H1802 . 109.9 no
H1801 . C180 . H1802 . 109.5 no
C180 . C181 . C182 . 107.9(9) yes
C180 . C181 . H1811 . 109.5 no
C182 . C181 . H1811 . 110.1 no
C180 . C181 . H1812 . 110.8 no
C182 . C181 . H1812 . 109.1 no
H1811 . C181 . H1812 . 109.5 no
C181 . C182 . C183 . 106.0(10) yes
C181 . C182 . H1821 . 110.0 no
C183 . C182 . H1821 . 108.7 no
C181 . C182 . H1822 . 110.5 no
C183 . C182 . H1822 . 112.1 no
H1821 . C182 . H1822 . 109.5 no
C182 . C183 . O105 . 106.3(10) yes
C182 . C183 . H1831 . 112.6 no
O105 . C183 . H1831 . 111.1 no
C182 . C183 . H1832 . 108.6 no
O105 . C183 . H1832 . 108.7 no
H1831 . C183 . H1832 . 109.5 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Y1 . N1 . 2.519(3) yes
Y1 . N3 . 2.500(3) yes
Y1 . N5 . 2.501(3) yes
Y1 . O1 . 1.998(3) yes
Y1 . O2 . 2.391(3) yes
Y1 . O3 . 2.438(3) yes
Y1 . O4 . 2.416(3) yes
N1 . N2 . 1.383(4) yes
N1 . C1 . 1.341(5) yes
N2 . C3 . 1.361(5) yes
N2 . C16 . 1.447(5) yes
N3 . N4 . 1.370(4) yes
N3 . C6 . 1.332(5) yes
N4 . C8 . 1.369(5) yes
N4 . C16 . 1.437(5) yes
N5 . N6 . 1.379(4) yes
N5 . C11 . 1.347(5) yes
N6 . C13 . 1.368(5) yes
N6 . C16 . 1.436(5) yes
O1 . C17 . 1.428(5) yes
O2 . C20 . 1.458(5) yes
O2 . C23 . 1.480(5) yes
O3 . C24 . 1.453(5) yes
O3 . C27 . 1.466(4) yes
O4 . C28 . 1.460(5) yes
O4 . C31 . 1.460(5) yes
C1 . C2 . 1.400(6) yes
C1 . C4 . 1.488(6) yes
C2 . C3 . 1.357(6) yes
C2 . H21 . 0.950 no
C3 . C5 . 1.491(5) yes
C4 . H41 . 0.950 no
C4 . H42 . 0.950 no
C4 . H43 . 0.950 no
C5 . H51 . 0.950 no
C5 . H52 . 0.950 no
C5 . H53 . 0.950 no
C6 . C7 . 1.418(6) yes
C6 . C9 . 1.488(6) yes
C7 . C8 . 1.358(6) yes
C7 . H71 . 0.950 no
C8 . C10 . 1.495(6) yes
C9 . H91 . 0.950 no
C9 . H92 . 0.950 no
C9 . H93 . 0.950 no
C10 . H101 . 0.950 no
C10 . H102 . 0.950 no
C10 . H103 . 0.950 no
C11 . C12 . 1.399(6) yes
C11 . C14 . 1.489(6) yes
C12 . C13 . 1.363(6) yes
C12 . H121 . 0.950 no
C13 . C15 . 1.490(6) yes
C14 . H141 . 0.950 no
C14 . H142 . 0.950 no
C14 . H143 . 0.950 no
C15 . H151 . 0.950 no
C15 . H152 . 0.950 no
C15 . H153 . 0.950 no
C16 . H161 . 0.950 no
C17 . C18 . 1.529(7) yes
C17 . C19 . 1.523(7) yes
C17 . H171 . 0.950 no
C18 . H181 . 0.950 no
C18 . H182 . 0.950 no
C18 . H183 . 0.950 no
C19 . H191 . 0.950 no
C19 . H192 . 0.950 no
C19 . H193 . 0.950 no
C20 . C21 . 1.503(6) yes
C20 . H201 . 0.950 no
C20 . H202 . 0.950 no
C21 . C22 . 1.515(8) yes
C21 . H211 . 0.950 no
C21 . H212 . 0.950 no
C22 . C23 . 1.491(7) yes
C22 . H221 . 0.950 no
C22 . H222 . 0.950 no
C23 . H231 . 0.950 no
C23 . H232 . 0.950 no
C24 . C25 . 1.524(6) yes
C24 . H241 . 0.950 no
C24 . H242 . 0.950 no
C25 . C26 . 1.535(6) yes
C25 . H251 . 0.950 no
C25 . H252 . 0.950 no
C26 . C27 . 1.507(6) yes
C26 . H261 . 0.950 no
C26 . H262 . 0.950 no
C27 . H271 . 0.950 no
C27 . H272 . 0.950 no
C28 . C29 . 1.514(6) yes
C28 . H281 . 0.950 no
C28 . H282 . 0.950 no
C29 . C30 . 1.511(7) yes
C29 . H291 . 0.950 no
C29 . H292 . 0.950 no
C30 . C31 . 1.496(6) yes
C30 . H301 . 0.950 no
C30 . H302 . 0.950 no
C31 . H311 . 0.950 no
C31 . H312 . 0.950 no
Y101 . N101 . 2.542(3) yes
Y101 . N103 . 2.506(3) yes
Y101 . N105 . 2.530(3) yes
Y101 . O101 . 1.993(3) yes
Y101 . O102 . 2.387(3) yes
Y101 . O103 . 2.409(3) yes
Y101 . O104 . 2.437(2) yes
N101 . N102 . 1.372(4) yes
N101 . C101 . 1.332(5) yes
N102 . C103 . 1.364(5) yes
N102 . C116 . 1.443(5) yes
N103 . N104 . 1.377(4) yes
N103 . C106 . 1.340(5) yes
N104 . C108 . 1.369(5) yes
N104 . C116 . 1.428(5) yes
N105 . N106 . 1.375(4) yes
N105 . C111 . 1.337(5) yes
N106 . C113 . 1.359(5) yes
N106 . C116 . 1.443(5) yes
O101 . C117 . 1.416(5) yes
O102 . C120 . 1.465(5) yes
O102 . C123 . 1.477(5) yes
O103 . C124 . 1.472(5) yes
O103 . C127 . 1.462(5) yes
O104 . C128 . 1.462(5) yes
O104 . C131 . 1.454(5) yes
C101 . C102 . 1.389(6) yes
C101 . C104 . 1.496(5) yes
C102 . C103 . 1.361(5) yes
C102 . H1021 . 0.950 no
C103 . C105 . 1.495(6) yes
C104 . H1041 . 0.950 no
C104 . H1042 . 0.950 no
C104 . H1043 . 0.950 no
C105 . H1051 . 0.950 no
C105 . H1052 . 0.950 no
C105 . H1053 . 0.950 no
C106 . C107 . 1.391(6) yes
C106 . C109 . 1.494(6) yes
C107 . C108 . 1.344(6) yes
C107 . H1071 . 0.950 no
C108 . C110 . 1.490(7) yes
C109 . H1091 . 0.950 no
C109 . H1092 . 0.950 no
C109 . H1093 . 0.950 no
C110 . H1101 . 0.950 no
C110 . H1102 . 0.950 no
C110 . H1103 . 0.950 no
C111 . C112 . 1.412(6) yes
C111 . C114 . 1.491(6) yes
C112 . C113 . 1.363(6) yes
C112 . H1121 . 0.950 no
C113 . C115 . 1.502(6) yes
C114 . H1141 . 0.950 no
C114 . H1142 . 0.950 no
C114 . H1143 . 0.950 no
C115 . H1151 . 0.950 no
C115 . H1152 . 0.950 no
C115 . H1153 . 0.950 no
C116 . H1161 . 0.950 no
C117 . C118 . 1.515(7) yes
C117 . C119 . 1.526(7) yes
C117 . H1171 . 0.950 no
C118 . H1181 . 0.950 no
C118 . H1182 . 0.950 no
C118 . H1183 . 0.950 no
C119 . H1191 . 0.950 no
C119 . H1192 . 0.950 no
C119 . H1193 . 0.950 no
C120 . C121 . 1.481(7) yes
C120 . H1201 . 0.950 no
C120 . H1202 . 0.950 no
C121 . C122 . 1.379(15) yes
C121 . C1221 . 1.492(13) yes
C121 . H1211 . 0.950 no
C121 . H1212 . 0.950 no
C122 . C123 . 1.621(13) yes
C122 . H1221 . 0.950 no
C122 . H1222 . 0.950 no
C1221 . C123 . 1.430(12) yes
C1221 . H1223 . 0.950 no
C1221 . H1224 . 0.950 no
C123 . H1231 . 0.950 no
C123 . H1232 . 0.950 no
C124 . C125 . 1.514(6) yes
C124 . H1241 . 0.950 no
C124 . H1242 . 0.950 no
C125 . C126 . 1.501(7) yes
C125 . H1251 . 0.950 no
C125 . H1252 . 0.950 no
C126 . C127 . 1.506(6) yes
C126 . H1261 . 0.950 no
C126 . H1262 . 0.950 no
C127 . H1271 . 0.950 no
C127 . H1272 . 0.950 no
C128 . C129 . 1.498(6) yes
C128 . H1281 . 0.950 no
C128 . H1282 . 0.950 no
C129 . C130 . 1.512(7) yes
C129 . H1291 . 0.950 no
C129 . H1292 . 0.950 no
C130 . C131 . 1.517(6) yes
C130 . H1301 . 0.950 no
C130 . H1302 . 0.950 no
C131 . H1311 . 0.950 no
C131 . H1312 . 0.950 no
B1 . C32 . 1.646(6) yes
B1 . C38 . 1.656(6) yes
B1 . C44 . 1.651(6) yes
B1 . C50 . 1.647(6) yes
C32 . C33 . 1.399(6) yes
C32 . C37 . 1.402(6) yes
C33 . C34 . 1.396(6) yes
C33 . H331 . 0.950 no
C34 . C35 . 1.363(7) yes
C34 . H341 . 0.950 no
C35 . C36 . 1.378(7) yes
C35 . H351 . 0.950 no
C36 . C37 . 1.388(6) yes
C36 . H361 . 0.950 no
C37 . H371 . 0.950 no
C38 . C39 . 1.393(6) yes
C38 . C43 . 1.378(6) yes
C39 . C40 . 1.387(6) yes
C39 . H391 . 0.950 no
C40 . C41 . 1.385(6) yes
C40 . H401 . 0.950 no
C41 . C42 . 1.377(6) yes
C41 . H411 . 0.950 no
C42 . C43 . 1.395(6) yes
C42 . H421 . 0.950 no
C43 . H431 . 0.950 no
C44 . C45 . 1.389(6) yes
C44 . C49 . 1.401(6) yes
C45 . C46 . 1.406(7) yes
C45 . H451 . 0.950 no
C46 . C47 . 1.378(7) yes
C46 . H461 . 0.950 no
C47 . C48 . 1.384(7) yes
C47 . H471 . 0.950 no
C48 . C49 . 1.388(7) yes
C48 . H481 . 0.950 no
C49 . H491 . 0.950 no
C50 . C51 . 1.399(6) yes
C50 . C55 . 1.401(5) yes
C51 . C52 . 1.395(6) yes
C51 . H511 . 0.950 no
C52 . C53 . 1.374(7) yes
C52 . H521 . 0.950 no
C53 . C54 . 1.379(7) yes
C53 . H531 . 0.950 no
C54 . C55 . 1.378(6) yes
C54 . H541 . 0.950 no
C55 . H551 . 0.950 no
B2 . C56 . 1.659(6) yes
B2 . C62 . 1.647(6) yes
B2 . C68 . 1.619(6) yes
B2 . C74 . 1.660(7) yes
C56 . C57 . 1.393(6) yes
C56 . C61 . 1.403(6) yes
C57 . C58 . 1.391(7) yes
C57 . H571 . 0.950 no
C58 . C59 . 1.379(8) yes
C58 . H581 . 0.950 no
C59 . C60 . 1.384(7) yes
C59 . H591 . 0.950 no
C60 . C61 . 1.398(7) yes
C60 . H601 . 0.950 no
C61 . H611 . 0.950 no
C62 . C63 . 1.405(6) yes
C62 . C67 . 1.398(6) yes
C63 . C64 . 1.402(6) yes
C63 . H631 . 0.950 no
C64 . C65 . 1.379(7) yes
C64 . H641 . 0.950 no
C65 . C66 . 1.382(7) yes
C65 . H651 . 0.950 no
C66 . C67 . 1.390(6) yes
C66 . H661 . 0.950 no
C67 . H671 . 0.950 no
C68 . C69 . 1.395(7) yes
C68 . C73 . 1.409(7) yes
C69 . C70 . 1.425(7) yes
C69 . H691 . 0.950 no
C70 . C71 . 1.384(9) yes
C70 . H701 . 0.950 no
C71 . C72 . 1.373(10) yes
C71 . H711 . 0.950 no
C72 . C73 . 1.391(7) yes
C72 . H721 . 0.950 no
C73 . H731 . 0.950 no
C74 . C75 . 1.381(6) yes
C74 . C79 . 1.416(6) yes
C75 . C76 . 1.449(7) yes
C75 . H751 . 0.950 no
C76 . C77 . 1.341(7) yes
C76 . H761 . 0.950 no
C77 . C78 . 1.356(7) yes
C77 . H771 . 0.950 no
C78 . C79 . 1.375(7) yes
C78 . H781 . 0.950 no
C79 . H791 . 0.950 no
B101 . C132 . 1.649(6) yes
B101 . C138 . 1.658(6) yes
B101 . C144 . 1.641(6) yes
B101 . C150 . 1.642(6) yes
C132 . C133 . 1.394(6) yes
C132 . C137 . 1.401(6) yes
C133 . C134 . 1.411(6) yes
C133 . H1331 . 0.950 no
C134 . C135 . 1.383(7) yes
C134 . H1341 . 0.950 no
C135 . C136 . 1.368(6) yes
C135 . H1351 . 0.950 no
C136 . C137 . 1.388(6) yes
C136 . H1361 . 0.950 no
C137 . H1371 . 0.950 no
C138 . C139 . 1.401(5) yes
C138 . C143 . 1.399(6) yes
C139 . C140 . 1.401(6) yes
C139 . H1391 . 0.950 no
C140 . C141 . 1.378(6) yes
C140 . H1401 . 0.950 no
C141 . C142 . 1.388(6) yes
C141 . H1411 . 0.950 no
C142 . C143 . 1.389(6) yes
C142 . H1421 . 0.950 no
C143 . H1431 . 0.950 no
C144 . C145 . 1.399(5) yes
C144 . C149 . 1.421(6) yes
C145 . C146 . 1.400(6) yes
C145 . H1451 . 0.950 no
C146 . C147 . 1.365(7) yes
C146 . H1461 . 0.950 no
C147 . C148 . 1.384(6) yes
C147 . H1471 . 0.950 no
C148 . C149 . 1.380(6) yes
C148 . H1481 . 0.950 no
C149 . H1491 . 0.950 no
C150 . C151 . 1.407(6) yes
C150 . C155 . 1.398(5) yes
C151 . C152 . 1.384(6) yes
C151 . H1511 . 0.950 no
C152 . C153 . 1.383(7) yes
C152 . H1521 . 0.950 no
C153 . C154 . 1.384(7) yes
C153 . H1531 . 0.950 no
C154 . C155 . 1.394(6) yes
C154 . H1541 . 0.950 no
C155 . H1551 . 0.950 no
B102 . C156 . 1.648(6) yes
B102 . C162 . 1.665(7) yes
B102 . C168 . 1.659(6) yes
B102 . C174 . 1.647(7) yes
C156 . C157 . 1.389(6) yes
C156 . C161 . 1.397(6) yes
C157 . C158 . 1.381(7) yes
C157 . H1571 . 0.950 no
C158 . C159 . 1.389(8) yes
C158 . H1581 . 0.950 no
C159 . C160 . 1.373(7) yes
C159 . H1591 . 0.950 no
C160 . C161 . 1.380(7) yes
C160 . H1601 . 0.950 no
C161 . H1611 . 0.950 no
C162 . C163 . 1.408(6) yes
C162 . C167 . 1.387(6) yes
C163 . C164 . 1.394(7) yes
C163 . H1631 . 0.950 no
C164 . C165 . 1.357(8) yes
C164 . H1641 . 0.950 no
C165 . C166 . 1.366(8) yes
C165 . H1651 . 0.950 no
C166 . C167 . 1.414(7) yes
C166 . H1661 . 0.950 no
C167 . H1671 . 0.950 no
C168 . C169 . 1.393(6) yes
C168 . C173 . 1.390(6) yes
C169 . C170 . 1.391(7) yes
C169 . H1691 . 0.950 no
C170 . C171 . 1.378(7) yes
C170 . H1701 . 0.950 no
C171 . C172 . 1.362(6) yes
C171 . H1711 . 0.950 no
C172 . C173 . 1.389(6) yes
C172 . H1721 . 0.950 no
C173 . H1731 . 0.950 no
C174 . C175 . 1.408(6) yes
C174 . C179 . 1.394(6) yes
C175 . C176 . 1.386(7) yes
C175 . H1751 . 0.950 no
C176 . C177 . 1.358(8) yes
C176 . H1761 . 0.950 no
C177 . C178 . 1.372(7) yes
C177 . H1771 . 0.950 no
C178 . C179 . 1.395(6) yes
C178 . H1781 . 0.950 no
C179 . H1791 . 0.950 no
O5 . C80 . 1.440(5) yes
O5 . C83 . 1.405(6) yes
C80 . C81 . 1.515(6) yes
C80 . H801 . 0.950 no
C80 . H802 . 0.950 no
C81 . C82 . 1.460(7) yes
C81 . H811 . 0.950 no
C81 . H812 . 0.950 no
C82 . C83 . 1.509(7) yes
C82 . H821 . 0.950 no
C82 . H822 . 0.950 no
C83 . H831 . 0.950 no
C83 . H832 . 0.950 no
O105 . C180 . 1.450(9) yes
O105 . C183 . 1.462(8) yes
C180 . C181 . 1.492(9) yes
C180 . H1801 . 0.950 no
C180 . H1802 . 0.950 no
C181 . C182 . 1.493(9) yes
C181 . H1811 . 0.950 no
C181 . H1812 . 0.950 no
C182 . C183 . 1.485(9) yes
C182 . H1821 . 0.950 no
C182 . H1822 . 0.950 no
C183 . H1831 . 0.950 no
C183 . H1832 . 0.950 no
