#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:29:39 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180184 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/80/7108087.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_7108087
loop_
_publ_author_name
'Julia Vallejo'
'Joan Cano'
'Isabel Castro'
'Miguel Julve'
'Francesc Lloret'
'Oscar Fabelo'
'Laura Canadillas-Delgado'
'Emilio Pardo'
_publ_section_title
;
 Slow magnetic relaxation in carbonato-bridged dinuclear lanthanide(III)
 complexes with 2,3-quinoxalinediolate ligands
;
_journal_name_full               Chem.Commun.
_journal_page_first              7726
_journal_paper_doi               10.1039/c2cc33674j
_journal_volume                  48
_journal_year                    2012
_chemical_formula_sum            'C584 H946 K16 N144 O207 Pr16'
_chemical_formula_weight         16176.70
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.07(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   33.559(7)
_cell_length_b                   16.070(3)
_cell_length_c                   36.895(7)
_cell_measurement_temperature    100(2)
_cell_volume                     19884(7)
_computing_cell_refinement       'HKL2000 (Otwinowski & Minor, 1997)'
_computing_data_collection       'mxcube (Gabadinho & McSweeney, 2010'
_computing_data_reduction        'HKL2000 (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'HUBER ADSC Q210r CCD detector'
_diffrn_detector_area_resol_mean 9.6
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Single-axis HUBER diffractometer'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_detector       'ADSC Q210r CCD (binned mode)'
_diffrn_radiation_monochromator  'Si 111'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.73790
_diffrn_reflns_av_R_equivalents  0.1211
_diffrn_reflns_av_sigmaI/netI    0.0919
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            171243
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         1.15
_diffrn_source                   synchrotron
_diffrn_source_type              'ESRF-CRG BM16'
_exptl_absorpt_coefficient_mu    1.233
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             8414
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.539
_refine_diff_density_min         -1.148
_refine_diff_density_rms         0.218
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2217
_refine_ls_number_reflns         43499
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.139
_refine_ls_R_factor_all          0.1429
_refine_ls_R_factor_gt           0.1286
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1058P)²+347.2677P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3420
_refine_ls_wR_factor_ref         0.3513
_reflns_number_gt                35474
_reflns_number_total             43499
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc33674j.txt
_cod_data_source_block           Compound_1
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7108087
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Pr1 Pr 0.60535(2) 1.19303(5) 0.62004(2) 0.0485(2) Uani 1 1 d .
Pr2 Pr 0.616295(17) 0.87809(4) 0.651515(18) 0.0429(2) Uani 1 1 d .
Pr3 Pr 0.95451(2) 0.66939(4) 0.618185(18) 0.0465(2) Uani 1 1 d .
Pr4 Pr 0.918473(19) 0.35761(4) 0.587644(18) 0.0441(2) Uani 1 1 d .
K1 K 0.54496(9) 1.0526(2) 0.68623(8) 0.0564(7) Uani 1 1 d .
K2 K 0.54759(7) 0.99896(17) 0.57978(7) 0.0461(6) Uani 1 1 d .
K3 K 0.95448(10) 0.4671(2) 0.67710(8) 0.0598(7) Uani 1 1 d .
K4 K 0.85600(11) 0.5399(3) 0.62331(13) 0.0834(11) Uani 1 1 d .
C1 C 0.6102(4) 1.2364(8) 0.7073(4) 0.050(3) Uani 1 1 d .
C1O C 0.6519(3) 1.0400(8) 0.6307(3) 0.047(3) Uani 1 1 d .
C2 C 0.6339(4) 1.2707(10) 0.7654(4) 0.063(4) Uani 1 1 d .
C2O C 0.9591(4) 0.5174(9) 0.5741(3) 0.049(3) Uani 1 1 d .
C3 C 0.6300(5) 1.2649(11) 0.8026(4) 0.073(4) Uani 1 1 d .
H3 H 0.6088 1.2346 0.8117 0.087 Uiso 1 1 calc R
C4 C 0.6562(6) 1.3023(14) 0.8265(5) 0.092(6) Uani 1 1 d .
H4 H 0.6517 1.3015 0.8513 0.111 Uiso 1 1 calc R
C5 C 0.6894(6) 1.3414(14) 0.8134(5) 0.094(6) Uani 1 1 d .
H5 H 0.7087 1.3624 0.8295 0.112 Uiso 1 1 calc R
C6 C 0.6940(5) 1.3493(10) 0.7767(5) 0.072(4) Uani 1 1 d .
H6 H 0.7161 1.3774 0.7682 0.086 Uiso 1 1 calc R
C7 C 0.6655(5) 1.3151(11) 0.7515(5) 0.069(4) Uani 1 1 d .
C8 C 0.6446(4) 1.2870(9) 0.6916(4) 0.060(3) Uani 1 1 d .
C9 C 0.5103(5) 1.1884(7) 0.6221(3) 0.054(3) Uani 1 1 d .
C10 C 0.4424(4) 1.2216(10) 0.6303(4) 0.061(3) Uani 1 1 d .
C11 C 0.4037(4) 1.2007(12) 0.6406(5) 0.074(5) Uani 1 1 d .
H11 H 0.3983 1.1454 0.6460 0.089 Uiso 1 1 calc R
C12 C 0.3734(5) 1.2583(13) 0.6431(6) 0.086(5) Uani 1 1 d .
H12 H 0.3481 1.2424 0.6498 0.103 Uiso 1 1 calc R
C13 C 0.3819(5) 1.3393(13) 0.6353(6) 0.083(5) Uani 1 1 d .
H13 H 0.3614 1.3781 0.6364 0.099 Uiso 1 1 calc R
C14 C 0.4186(5) 1.3663(12) 0.6261(5) 0.081(5) Uani 1 1 d .
H14 H 0.4228 1.4223 0.6212 0.097 Uiso 1 1 calc R
C15 C 0.4514(4) 1.3071(9) 0.6238(4) 0.059(3) Uani 1 1 d .
C16 C 0.5167(4) 1.2776(8) 0.6142(4) 0.057(3) Uani 1 1 d .
C17 C 0.5375(3) 0.7642(8) 0.6521(3) 0.045(3) Uani 1 1 d .
C18 C 0.4770(3) 0.7052(9) 0.6342(4) 0.052(3) Uani 1 1 d .
C19 C 0.4536(4) 0.6348(10) 0.6292(4) 0.062(4) Uani 1 1 d .
H19 H 0.4632 0.5836 0.6372 0.075 Uiso 1 1 calc R
C20 C 0.4158(4) 0.6392(11) 0.6125(5) 0.072(4) Uani 1 1 d .
H20 H 0.4004 0.5916 0.6094 0.086 Uiso 1 1 calc R
C21 C 0.4017(4) 0.7169(11) 0.6006(5) 0.072(4) Uani 1 1 d .
H21 H 0.3766 0.7208 0.5893 0.086 Uiso 1 1 calc R
C22 C 0.4250(4) 0.7887(11) 0.6054(5) 0.076(5) Uani 1 1 d .
H22 H 0.4155 0.8397 0.5970 0.091 Uiso 1 1 calc R
C23 C 0.4627(4) 0.7838(9) 0.6230(3) 0.051(3) Uani 1 1 d .
C24 C 0.5218(3) 0.8478(8) 0.6413(3) 0.045(3) Uani 1 1 d .
C25 C 0.6600(3) 0.8785(8) 0.7326(3) 0.044(2) Uani 1 1 d .
C26 C 0.6833(3) 0.9188(9) 0.7891(3) 0.049(3) Uani 1 1 d .
C27 C 0.7126(3) 0.9114(9) 0.8179(3) 0.052(3) Uani 1 1 d .
H27 H 0.7326 0.8715 0.8169 0.062 Uiso 1 1 calc R
C28 C 0.7107(4) 0.9649(10) 0.8472(4) 0.056(3) Uani 1 1 d .
H28 H 0.7302 0.9618 0.8656 0.067 Uiso 1 1 calc R
C29 C 0.6805(4) 1.0228(9) 0.8499(4) 0.055(3) Uani 1 1 d .
H29 H 0.6804 1.0587 0.8696 0.066 Uiso 1 1 calc R
C30 C 0.6506(4) 1.0279(8) 0.8234(3) 0.049(3) Uani 1 1 d .
H30 H 0.6298 1.0656 0.8257 0.059 Uiso 1 1 calc R
C31 C 0.6519(3) 0.9750(8) 0.7929(3) 0.046(3) Uani 1 1 d .
C32 C 0.6260(3) 0.9389(8) 0.7362(3) 0.048(3) Uani 1 1 d .
C33 C 0.6203(3) 0.8243(8) 0.5658(4) 0.049(3) Uani 1 1 d .
C34 C 0.6420(5) 0.7837(11) 0.5099(4) 0.067(4) Uani 1 1 d .
C35 C 0.6398(5) 0.7899(12) 0.4721(4) 0.074(4) Uani 1 1 d .
H35 H 0.6208 0.8235 0.4605 0.089 Uiso 1 1 calc R
C36 C 0.6677(8) 0.7429(16) 0.4516(5) 0.105(7) Uani 1 1 d .
H36 H 0.6663 0.7442 0.4263 0.126 Uiso 1 1 calc R
C37 C 0.6963(8) 0.6963(16) 0.4691(5) 0.119(10) Uani 1 1 d .
H37 H 0.7160 0.6714 0.4555 0.143 Uiso 1 1 calc R
C38 C 0.6972(6) 0.6848(15) 0.5060(5) 0.104(8) Uani 1 1 d .
H38 H 0.7150 0.6473 0.5168 0.125 Uiso 1 1 calc R
C39 C 0.6706(5) 0.7309(11) 0.5277(4) 0.068(4) Uani 1 1 d .
C40 C 0.6511(4) 0.7711(9) 0.5837(4) 0.053(3) Uani 1 1 d .
C41 C 0.6165(3) 1.1489(9) 0.5355(3) 0.050(3) Uani 1 1 d .
C42 C 0.6420(4) 1.1321(10) 0.4790(4) 0.059(4) Uani 1 1 d .
C43 C 0.6444(5) 1.0861(13) 0.4456(4) 0.075(5) Uani 1 1 d .
H43 H 0.6278 1.0407 0.4412 0.089 Uiso 1 1 calc R
C44 C 0.6709(6) 1.1097(14) 0.4208(4) 0.083(6) Uani 1 1 d .
H44 H 0.6719 1.0801 0.3992 0.100 Uiso 1 1 calc R
C45 C 0.6966(5) 1.1757(14) 0.4260(5) 0.081(5) Uani 1 1 d .
H45 H 0.7152 1.1889 0.4086 0.098 Uiso 1 1 calc R
C46 C 0.6942(5) 1.2231(13) 0.4584(5) 0.077(5) Uani 1 1 d .
H46 H 0.7111 1.2684 0.4620 0.092 Uiso 1 1 calc R
C47 C 0.6674(4) 1.2032(11) 0.4844(4) 0.065(4) Uani 1 1 d .
C48 C 0.6414(3) 1.2245(9) 0.5407(4) 0.051(3) Uani 1 1 d .
C49 C 1.0480(5) 0.6689(8) 0.6274(4) 0.063(4) Uani 1 1 d .
C50 C 1.1157(4) 0.6182(12) 0.6332(4) 0.073(4) Uani 1 1 d .
C51 C 1.1556(6) 0.6267(16) 0.6260(6) 0.106(8) Uani 1 1 d .
H51 H 1.1638 0.6729 0.6130 0.127 Uiso 1 1 calc R
C52 C 1.1840(6) 0.568(2) 0.6374(7) 0.158(15) Uani 1 1 d .
H52 H 1.2110 0.5779 0.6343 0.190 Uiso 1 1 calc R
C53 C 1.1706(5) 0.4949(13) 0.6538(5) 0.087(6) Uani 1 1 d .
H53 H 1.1889 0.4532 0.6598 0.104 Uiso 1 1 calc R
C54 C 1.1304(5) 0.4833(11) 0.6614(4) 0.066(4) Uani 1 1 d .
H54 H 1.1217 0.4352 0.6726 0.080 Uiso 1 1 calc R
C55 C 1.1032(4) 0.5472(11) 0.6513(4) 0.063(4) Uani 1 1 d .
C56 C 1.0381(4) 0.5951(8) 0.6489(3) 0.048(3) Uani 1 1 d .
C57 C 0.9095(5) 0.7838(11) 0.5572(4) 0.066(4) Uani 1 1 d .
C58 C 0.8645(6) 0.8324(17) 0.5123(5) 0.096(7) Uani 1 1 d .
C59 C 0.8575(7) 0.8896(18) 0.4823(5) 0.117(9) Uani 1 1 d .
H59 H 0.8760 0.9295 0.4756 0.140 Uiso 1 1 calc R
C60 C 0.8187(10) 0.879(3) 0.4634(6) 0.19(2) Uani 1 1 d .
H60 H 0.8122 0.9144 0.4442 0.222 Uiso 1 1 calc R
C61 C 0.7920(7) 0.8204(18) 0.4728(6) 0.100(7) Uani 1 1 d .
H61 H 0.7691 0.8141 0.4583 0.120 Uiso 1 1 calc R
C62 C 0.7971(7) 0.7678(15) 0.5036(6) 0.108(8) Uani 1 1 d .
H62 H 0.7778 0.7307 0.5112 0.130 Uiso 1 1 calc R
C63 C 0.8359(6) 0.7781(12) 0.5223(5) 0.078(5) Uani 1 1 d .
C64 C 0.8778(4) 0.7279(9) 0.5688(4) 0.060(3) Uani 1 1 d .
C65 C 0.9116(4) 0.7576(8) 0.6854(3) 0.048(3) Uani 1 1 d .
C66 C 0.8680(4) 0.7952(9) 0.7292(3) 0.053(3) Uani 1 1 d .
C67 C 0.8503(4) 0.8553(11) 0.7511(4) 0.066(4) Uani 1 1 d .
H67 H 0.8601 0.9093 0.7509 0.080 Uiso 1 1 calc R
C68 C 0.8188(5) 0.8369(13) 0.7729(4) 0.078(5) Uani 1 1 d .
H68 H 0.8071 0.8785 0.7866 0.093 Uiso 1 1 calc R
C69 C 0.8045(5) 0.7551(12) 0.7745(4) 0.074(4) Uani 1 1 d .
H69 H 0.7834 0.7415 0.7892 0.089 Uiso 1 1 calc R
C70 C 0.8218(4) 0.6976(11) 0.7544(4) 0.063(4) Uani 1 1 d .
H70 H 0.8125 0.6432 0.7560 0.075 Uiso 1 1 calc R
C71 C 0.8530(4) 0.7137(9) 0.7308(3) 0.054(3) Uani 1 1 d .
C72 C 0.8974(4) 0.6703(8) 0.6880(3) 0.050(3) Uani 1 1 d .
C73 C 0.8444(4) 0.4254(9) 0.5354(3) 0.050(3) Uani 1 1 d .
C74 C 0.7951(4) 0.4487(10) 0.4908(4) 0.058(3) Uani 1 1 d .
C75 C 0.7654(4) 0.4962(12) 0.4744(4) 0.072(4) Uani 1 1 d .
H75 H 0.7594 0.5476 0.4844 0.086 Uiso 1 1 calc R
C76 C 0.7452(5) 0.4714(14) 0.4449(4) 0.080(5) Uani 1 1 d .
H76 H 0.7267 0.5069 0.4339 0.096 Uiso 1 1 calc R
C77 C 0.7513(4) 0.3934(14) 0.4303(4) 0.076(5) Uani 1 1 d .
H77 H 0.7357 0.3746 0.4108 0.091 Uiso 1 1 calc R
C78 C 0.7805(4) 0.3447(11) 0.4451(4) 0.060(3) Uani 1 1 d .
H78 H 0.7851 0.2928 0.4349 0.072 Uiso 1 1 calc R
C79 C 0.8042(4) 0.3706(10) 0.4756(3) 0.053(3) Uani 1 1 d .
C80 C 0.8539(4) 0.3482(10) 0.5192(4) 0.056(3) Uani 1 1 d .
C81 C 1.0007(4) 0.2877(8) 0.6270(3) 0.045(3) Uani 1 1 d .
C82 C 1.0617(4) 0.2268(11) 0.6399(4) 0.064(4) Uani 1 1 d .
C83 C 1.0967(5) 0.2260(16) 0.6624(5) 0.095(7) Uani 1 1 d .
H83 H 1.0995 0.2612 0.6824 0.114 Uiso 1 1 calc R
C84 C 1.1273(6) 0.170(2) 0.6535(6) 0.144(13) Uani 1 1 d .
H84 H 1.1511 0.1692 0.6670 0.173 Uiso 1 1 calc R
C85 C 1.1214(8) 0.114(3) 0.6237(6) 0.19(2) Uani 1 1 d .
H85 H 1.1397 0.0718 0.6200 0.226 Uiso 1 1 calc R
C86 C 1.0893(7) 0.1221(18) 0.6007(6) 0.128(11) Uani 1 1 d .
H86 H 1.0875 0.0891 0.5800 0.154 Uiso 1 1 calc R
C87 C 1.0585(5) 0.1798(13) 0.6077(4) 0.083(6) Uani 1 1 d .
C88 C 0.9987(4) 0.2404(9) 0.5924(3) 0.051(3) Uani 1 1 d .
C89 C 0.8778(3) 0.3318(9) 0.6651(4) 0.049(3) Uani 1 1 d .
C90 C 0.8643(4) 0.2715(11) 0.7207(4) 0.062(4) Uani 1 1 d .
C91 C 0.8581(5) 0.2805(13) 0.7578(4) 0.077(5) Uani 1 1 d .
H91 H 0.8569 0.3334 0.7679 0.092 Uiso 1 1 calc R
C92 C 0.8536(5) 0.2104(15) 0.7800(5) 0.084(5) Uani 1 1 d .
H92 H 0.8507 0.2160 0.8049 0.100 Uiso 1 1 calc R
C93 C 0.8536(5) 0.1364(15) 0.7646(6) 0.087(6) Uani 1 1 d .
H93 H 0.8512 0.0901 0.7795 0.104 Uiso 1 1 calc R
C94 C 0.8569(4) 0.1230(12) 0.7275(5) 0.070(4) Uani 1 1 d .
H94 H 0.8554 0.0697 0.7177 0.084 Uiso 1 1 calc R
C95 C 0.8627(4) 0.1935(10) 0.7051(4) 0.058(3) Uani 1 1 d .
C96 C 0.8756(3) 0.2473(8) 0.6485(3) 0.046(3) Uani 1 1 d .
C97 C 0.9623(6) 0.1198(13) 0.4418(5) 0.086(5) Uani 1 1 d .
H97A H 0.9450 0.0725 0.4395 0.130 Uiso 1 1 calc R
H97B H 0.9888 0.1016 0.4480 0.130 Uiso 1 1 calc R
H97C H 0.9623 0.1495 0.4192 0.130 Uiso 1 1 calc R
C98 C 0.9710(6) 0.2466(11) 0.4797(5) 0.077(4) Uani 1 1 d .
H98A H 0.9796 0.2720 0.4577 0.115 Uiso 1 1 calc R
H98B H 0.9938 0.2302 0.4942 0.115 Uiso 1 1 calc R
H98C H 0.9555 0.2858 0.4930 0.115 Uiso 1 1 calc R
C99 C 0.9345(6) 0.1297(11) 0.5031(4) 0.075(5) Uani 1 1 d .
H99A H 0.9202 0.0811 0.4952 0.112 Uiso 1 1 calc R
H99B H 0.9175 0.1642 0.5172 0.112 Uiso 1 1 calc R
H99C H 0.9574 0.1135 0.5176 0.112 Uiso 1 1 calc R
C100 C 0.9067(6) 0.207(2) 0.4556(8) 0.151(12) Uani 1 1 d D
H10A H 0.8872 0.1636 0.4584 0.226 Uiso 1 1 calc R
H10B H 0.9090 0.2193 0.4303 0.226 Uiso 1 1 calc R
H10C H 0.8987 0.2555 0.4684 0.226 Uiso 1 1 calc R
C101 C 0.7370(5) 0.0107(13) 0.4907(5) 0.081(5) Uani 1 1 d .
H10D H 0.7595 0.0446 0.4849 0.122 Uiso 1 1 calc R
H10E H 0.7130 0.0371 0.4818 0.122 Uiso 1 1 calc R
H10F H 0.7395 -0.0428 0.4794 0.122 Uiso 1 1 calc R
C102 C 0.7741(4) -0.0331(11) 0.5458(4) 0.069(4) Uani 1 1 d .
H10G H 0.7955 0.0026 0.5387 0.103 Uiso 1 1 calc R
H10H H 0.7783 -0.0880 0.5364 0.103 Uiso 1 1 calc R
H10I H 0.7735 -0.0353 0.5718 0.103 Uiso 1 1 calc R
C103 C 0.7019(5) -0.0507(16) 0.5412(6) 0.099(7) Uani 1 1 d .
H10J H 0.6776 -0.0270 0.5315 0.149 Uiso 1 1 calc R
H10K H 0.7008 -0.0529 0.5672 0.149 Uiso 1 1 calc R
H10L H 0.7050 -0.1058 0.5318 0.149 Uiso 1 1 calc R
C104 C 0.7286(7) 0.0862(13) 0.5469(6) 0.097(7) Uani 1 1 d .
H10M H 0.7504 0.1219 0.5411 0.146 Uiso 1 1 calc R
H10N H 0.7270 0.0820 0.5728 0.146 Uiso 1 1 calc R
H10O H 0.7042 0.1090 0.5370 0.146 Uiso 1 1 calc R
C105 C 0.7587(4) 0.0319(10) 0.7332(5) 0.072(4) Uani 1 1 d .
H10P H 0.7595 0.0166 0.7080 0.108 Uiso 1 1 calc R
H10Q H 0.7463 -0.0118 0.7466 0.108 Uiso 1 1 calc R
H10R H 0.7853 0.0406 0.7426 0.108 Uiso 1 1 calc R
C106 C 0.7557(4) 0.1822(11) 0.7176(5) 0.079(5) Uani 1 1 d .
H10S H 0.7578 0.1699 0.6922 0.119 Uiso 1 1 calc R
H10T H 0.7819 0.1908 0.7281 0.119 Uiso 1 1 calc R
H10U H 0.7401 0.2316 0.7205 0.119 Uiso 1 1 calc R
C107 C 0.7338(5) 0.1334(11) 0.7752(5) 0.077(5) Uani 1 1 d .
H10V H 0.7604 0.1420 0.7849 0.115 Uiso 1 1 calc R
H10W H 0.7211 0.0902 0.7886 0.115 Uiso 1 1 calc R
H10Y H 0.7188 0.1840 0.7771 0.115 Uiso 1 1 calc R
C108 C 0.6950(4) 0.0959(13) 0.7213(5) 0.075(5) Uani 1 1 d .
H15A H 0.6965 0.0798 0.6963 0.113 Uiso 1 1 calc R
H15B H 0.6800 0.1465 0.7230 0.113 Uiso 1 1 calc R
H15C H 0.6820 0.0528 0.7346 0.113 Uiso 1 1 calc R
C109 C 0.7594(5) 0.2949(15) 0.5573(4) 0.092(7) Uani 1 1 d .
H15D H 0.7695 0.3415 0.5441 0.139 Uiso 1 1 calc R
H15E H 0.7359 0.2737 0.5450 0.139 Uiso 1 1 calc R
H15F H 0.7793 0.2521 0.5587 0.139 Uiso 1 1 calc R
C110 C 0.7867(5) 0.3528(15) 0.6130(5) 0.090(6) Uani 1 1 d .
H11A H 0.7966 0.3998 0.6000 0.135 Uiso 1 1 calc R
H11B H 0.8063 0.3095 0.6135 0.135 Uiso 1 1 calc R
H11C H 0.7811 0.3691 0.6374 0.135 Uiso 1 1 calc R
C111 C 0.7180(6) 0.3869(13) 0.5937(7) 0.101(7) Uani 1 1 d .
H11D H 0.7274 0.4347 0.5809 0.151 Uiso 1 1 calc R
H11E H 0.7119 0.4025 0.6181 0.151 Uiso 1 1 calc R
H11F H 0.6944 0.3657 0.5816 0.151 Uiso 1 1 calc R
C112 C 0.7339(7) 0.2517(12) 0.6139(5) 0.094(6) Uani 1 1 d .
H11G H 0.7273 0.2684 0.6380 0.140 Uiso 1 1 calc R
H11H H 0.7537 0.2086 0.6151 0.140 Uiso 1 1 calc R
H11I H 0.7104 0.2313 0.6013 0.140 Uiso 1 1 calc R
C113 C 0.7488(6) 0.7927(16) 0.6158(6) 0.112(8) Uani 1 1 d .
H11J H 0.7237 0.7645 0.6174 0.169 Uiso 1 1 calc R
H11K H 0.7628 0.7720 0.5953 0.169 Uiso 1 1 calc R
H11L H 0.7443 0.8513 0.6130 0.169 Uiso 1 1 calc R
C114 C 0.7543(6) 0.8143(13) 0.6819(6) 0.096(6) Uani 1 1 d .
H11M H 0.7297 0.7859 0.6863 0.144 Uiso 1 1 calc R
H11N H 0.7490 0.8722 0.6775 0.144 Uiso 1 1 calc R
H11O H 0.7719 0.8087 0.7027 0.144 Uiso 1 1 calc R
C115 C 0.7794(7) 0.6826(15) 0.6555(6) 0.114(9) Uani 1 1 d .
H11P H 0.7541 0.6564 0.6589 0.171 Uiso 1 1 calc R
H11Q H 0.7963 0.6737 0.6765 0.171 Uiso 1 1 calc R
H11R H 0.7916 0.6592 0.6346 0.171 Uiso 1 1 calc R
C116 C 0.8117(5) 0.828(3) 0.6440(6) 0.168(17) Uani 1 1 d .
H11S H 0.8250 0.8062 0.6232 0.252 Uiso 1 1 calc R
H11T H 0.8289 0.8225 0.6651 0.252 Uiso 1 1 calc R
H11U H 0.8051 0.8850 0.6400 0.252 Uiso 1 1 calc R
C117 C 0.9068(6) 0.9559(13) 0.6289(5) 0.084(5) Uani 1 1 d .
H11V H 0.9088 0.9359 0.6534 0.127 Uiso 1 1 calc R
H11W H 0.9028 0.9099 0.6126 0.127 Uiso 1 1 calc R
H11Y H 0.8847 0.9935 0.6264 0.127 Uiso 1 1 calc R
C118 C 0.9780(6) 0.9403(10) 0.6283(5) 0.081(5) Uani 1 1 d .
H15G H 1.0022 0.9682 0.6223 0.122 Uiso 1 1 calc R
H15H H 0.9752 0.8905 0.6141 0.122 Uiso 1 1 calc R
H15I H 0.9789 0.9260 0.6536 0.122 Uiso 1 1 calc R
C119 C 0.9419(9) 1.030(2) 0.5846(7) 0.172(16) Uani 1 1 d .
H15J H 0.9666 1.0575 0.5803 0.258 Uiso 1 1 calc R
H15K H 0.9202 1.0682 0.5814 0.258 Uiso 1 1 calc R
H15L H 0.9385 0.9846 0.5676 0.258 Uiso 1 1 calc R
C120 C 0.9497(7) 1.0709(13) 0.6444(6) 0.108(7) Uani 1 1 d .
H12A H 0.9737 1.0984 0.6375 0.161 Uiso 1 1 calc R
H12B H 0.9524 1.0526 0.6691 0.161 Uiso 1 1 calc R
H12C H 0.9277 1.1089 0.6420 0.161 Uiso 1 1 calc R
C121 C 0.7000(8) 0.6552(15) 0.7366(8) 0.125(9) Uani 1 1 d .
H12D H 0.7179 0.6358 0.7555 0.187 Uiso 1 1 calc R
H12E H 0.6991 0.7148 0.7370 0.187 Uiso 1 1 calc R
H12F H 0.7092 0.6367 0.7135 0.187 Uiso 1 1 calc R
C122 C 0.6620(9) 0.5297(15) 0.7477(8) 0.135(10) Uani 1 1 d .
H12G H 0.6816 0.5172 0.7663 0.203 Uiso 1 1 calc R
H12H H 0.6693 0.5037 0.7254 0.203 Uiso 1 1 calc R
H12I H 0.6365 0.5091 0.7547 0.203 Uiso 1 1 calc R
C123 C 0.6315(12) 0.644(2) 0.7133(16) 0.30(4) Uani 1 1 d .
H12J H 0.6308 0.7033 0.7106 0.454 Uiso 1 1 calc R
H12K H 0.6054 0.6242 0.7190 0.454 Uiso 1 1 calc R
H12L H 0.6396 0.6191 0.6910 0.454 Uiso 1 1 calc R
C124 C 0.6492(9) 0.6591(16) 0.7785(7) 0.127(10) Uani 1 1 d .
H12M H 0.6683 0.6416 0.7969 0.190 Uiso 1 1 calc R
H12N H 0.6231 0.6411 0.7850 0.190 Uiso 1 1 calc R
H12O H 0.6496 0.7187 0.7767 0.190 Uiso 1 1 calc R
C125 C 0.5981(12) 0.6032(14) 0.6074(10) 0.177(17) Uani 1 1 d .
H12P H 0.6252 0.6121 0.6154 0.265 Uiso 1 1 calc R
H12Q H 0.5808 0.6375 0.6213 0.265 Uiso 1 1 calc R
H12R H 0.5952 0.6174 0.5821 0.265 Uiso 1 1 calc R
C126 C 0.6159(14) 0.4596(19) 0.5932(15) 0.31(4) Uani 1 1 d .
H12S H 0.6408 0.4576 0.6067 0.461 Uiso 1 1 calc R
H12T H 0.6202 0.4814 0.5694 0.461 Uiso 1 1 calc R
H12U H 0.6050 0.4045 0.5912 0.461 Uiso 1 1 calc R
C127 C 0.5465(11) 0.525(4) 0.5983(11) 0.27(3) Uani 1 1 d .
H12V H 0.5469 0.5521 0.5751 0.403 Uiso 1 1 calc R
H12W H 0.5317 0.5580 0.6149 0.403 Uiso 1 1 calc R
H12Y H 0.5341 0.4713 0.5955 0.403 Uiso 1 1 calc R
C128 C 0.5853(11) 0.472(2) 0.6471(9) 0.195(19) Uani 1 1 d .
H15M H 0.6117 0.4635 0.6570 0.292 Uiso 1 1 calc R
H15N H 0.5722 0.4196 0.6438 0.292 Uiso 1 1 calc R
H15O H 0.5705 0.5058 0.6636 0.292 Uiso 1 1 calc R
C129 C 0.5027(10) 0.2368(15) 0.7144(7) 0.166(14) Uani 1 1 d D
H15P H 0.5309 0.2276 0.7168 0.250 Uiso 1 1 calc R
H15Q H 0.4952 0.2399 0.6891 0.250 Uiso 1 1 calc R
H15R H 0.4888 0.1917 0.7254 0.250 Uiso 1 1 calc R
C130 C 0.5131(10) 0.3333(15) 0.7705(6) 0.127(10) Uani 1 1 d .
H13A H 0.5387 0.3068 0.7695 0.191 Uiso 1 1 calc R
H13B H 0.4979 0.3079 0.7891 0.191 Uiso 1 1 calc R
H13C H 0.5167 0.3913 0.7758 0.191 Uiso 1 1 calc R
C131 C 0.508(2) 0.382(2) 0.7069(10) 0.46(7) Uani 1 1 d D
H13D H 0.5347 0.3638 0.7013 0.689 Uiso 1 1 calc R
H13E H 0.5095 0.4370 0.7167 0.689 Uiso 1 1 calc R
H13F H 0.4918 0.3814 0.6853 0.689 Uiso 1 1 calc R
C132 C 0.4539(9) 0.370(2) 0.7370(15) 0.23(3) Uani 1 1 d D
H13G H 0.4588 0.4220 0.7488 0.351 Uiso 1 1 calc R
H13H H 0.4356 0.3378 0.7509 0.351 Uiso 1 1 calc R
H13I H 0.4426 0.3791 0.7131 0.351 Uiso 1 1 calc R
C133 C 0.5182(8) 0.7313(18) 0.5394(6) 0.132(11) Uani 1 1 d .
H13J H 0.5026 0.7326 0.5609 0.199 Uiso 1 1 calc R
H13K H 0.5413 0.7658 0.5429 0.199 Uiso 1 1 calc R
H13L H 0.5263 0.6752 0.5347 0.199 Uiso 1 1 calc R
C134 C 0.5127(13) 0.7608(17) 0.4759(6) 0.184(19) Uani 1 1 d .
H13M H 0.5366 0.7934 0.4776 0.276 Uiso 1 1 calc R
H13N H 0.4952 0.7833 0.4574 0.276 Uiso 1 1 calc R
H13O H 0.5193 0.7044 0.4699 0.276 Uiso 1 1 calc R
C135 C 0.4577(9) 0.7124(17) 0.5068(16) 0.27(3) Uani 1 1 d .
H13P H 0.4447 0.7156 0.5296 0.401 Uiso 1 1 calc R
H13Q H 0.4643 0.6556 0.5018 0.401 Uiso 1 1 calc R
H13R H 0.4402 0.7333 0.4879 0.401 Uiso 1 1 calc R
C136 C 0.4828(6) 0.8499(10) 0.5191(7) 0.094(6) Uani 1 1 d .
H13S H 0.4682 0.8485 0.5411 0.140 Uiso 1 1 calc R
H13T H 0.4665 0.8741 0.5000 0.140 Uiso 1 1 calc R
H13U H 0.5065 0.8827 0.5227 0.140 Uiso 1 1 calc R
C137 C 0.1123(5) 0.4129(14) 0.5189(5) 0.088(6) Uani 1 1 d .
H23J H 0.1096 0.4262 0.4935 0.133 Uiso 1 1 calc R
H23K H 0.1197 0.3555 0.5216 0.133 Uiso 1 1 calc R
H23L H 0.1325 0.4474 0.5300 0.133 Uiso 1 1 calc R
C138 C 0.0760(5) 0.4089(11) 0.5760(4) 0.069(4) Uani 1 1 d .
H23M H 0.0959 0.4437 0.5875 0.104 Uiso 1 1 calc R
H23N H 0.0832 0.3516 0.5794 0.104 Uiso 1 1 calc R
H23O H 0.0507 0.4191 0.5866 0.104 Uiso 1 1 calc R
C139 C 0.0428(5) 0.3740(13) 0.5198(4) 0.078(5) Uani 1 1 d .
H23P H 0.0406 0.3857 0.4942 0.118 Uiso 1 1 calc R
H23Q H 0.0176 0.3843 0.5307 0.118 Uiso 1 1 calc R
H23R H 0.0501 0.3168 0.5233 0.118 Uiso 1 1 calc R
C140 C 0.0618(5) 0.5173(11) 0.5313(4) 0.072(4) Uani 1 1 d .
H14A H 0.0602 0.5295 0.5057 0.108 Uiso 1 1 calc R
H14B H 0.0814 0.5526 0.5428 0.108 Uiso 1 1 calc R
H14C H 0.0363 0.5270 0.5417 0.108 Uiso 1 1 calc R
C141 C 0.0371(6) 0.6283(12) 0.7447(5) 0.085(5) Uani 1 1 d .
H14D H 0.0261 0.6007 0.7236 0.128 Uiso 1 1 calc R
H14E H 0.0336 0.5940 0.7657 0.128 Uiso 1 1 calc R
H14F H 0.0650 0.6381 0.7415 0.128 Uiso 1 1 calc R
C142 C 0.0327(5) 0.7523(12) 0.7820(4) 0.076(5) Uani 1 1 d .
H14G H 0.0188 0.8039 0.7849 0.114 Uiso 1 1 calc R
H14H H 0.0605 0.7630 0.7791 0.114 Uiso 1 1 calc R
H14I H 0.0293 0.7182 0.8031 0.114 Uiso 1 1 calc R
C143 C 0.0224(6) 0.7611(13) 0.7173(5) 0.086(5) Uani 1 1 d .
H14J H 0.0118 0.7332 0.6961 0.129 Uiso 1 1 calc R
H14K H 0.0504 0.7709 0.7146 0.129 Uiso 1 1 calc R
H14L H 0.0089 0.8132 0.7202 0.129 Uiso 1 1 calc R
C144 C -0.0275(5) 0.6937(11) 0.7541(5) 0.076(5) Uani 1 1 d .
H14M H -0.0382 0.6653 0.7331 0.114 Uiso 1 1 calc R
H14N H -0.0409 0.7460 0.7567 0.114 Uiso 1 1 calc R
H14O H -0.0314 0.6603 0.7753 0.114 Uiso 1 1 calc R
N1 N 0.6057(3) 1.2317(8) 0.7420(3) 0.057(3) Uani 1 1 d .
N1C N 0.9476(5) 0.1763(12) 0.4713(4) 0.104(6) Uani 1 1 d D
N2 N 0.6708(4) 1.3232(8) 0.7151(4) 0.070(3) Uani 1 1 d .
N2C N 0.7353(3) 0.0003(8) 0.5310(3) 0.060(3) Uani 1 1 d .
N3 N 0.4715(3) 1.1632(8) 0.6296(3) 0.057(3) Uani 1 1 d .
N3C N 0.7356(3) 0.1089(8) 0.7368(3) 0.059(3) Uani 1 1 d .
N4 N 0.4875(4) 1.3333(8) 0.6154(4) 0.071(4) Uani 1 1 d .
N4C N 0.7493(3) 0.3218(8) 0.5946(3) 0.059(3) Uani 1 1 d .
N5 N 0.5150(3) 0.6964(6) 0.6497(3) 0.048(2) Uani 1 1 d .
N5C N 0.7732(4) 0.7775(12) 0.6497(4) 0.084(5) Uani 1 1 d .
N6 N 0.4851(3) 0.8545(7) 0.6266(3) 0.049(2) Uani 1 1 d .
N6C N 0.9423(5) 0.9979(9) 0.6203(4) 0.076(4) Uani 1 1 d .
N7 N 0.6218(3) 0.9834(7) 0.7654(3) 0.046(2) Uani 1 1 d .
N7C N 0.6597(8) 0.6214(10) 0.7424(6) 0.139(10) Uani 1 1 d .
N8 N 0.6866(3) 0.8691(7) 0.7588(3) 0.048(2) Uani 1 1 d .
N8C N 0.5875(7) 0.5143(14) 0.6125(8) 0.151(10) Uani 1 1 d .
N9 N 0.6162(3) 0.8287(7) 0.5305(3) 0.049(2) Uani 1 1 d .
N9C N 0.4913(5) 0.3240(9) 0.7343(4) 0.083(4) Uani 1 1 d D
N10 N 0.6740(3) 0.7237(8) 0.5642(3) 0.061(3) Uani 1 1 d .
N10C N 0.4941(4) 0.7624(8) 0.5085(4) 0.072(3) Uani 1 1 d .
N11 N 0.6660(3) 1.2500(8) 0.5159(3) 0.059(3) Uani 1 1 d .
N11C N 0.0734(3) 0.4279(9) 0.5367(3) 0.060(3) Uani 1 1 d .
N12 N 0.6172(3) 1.1056(8) 0.5047(3) 0.057(3) Uani 1 1 d .
N12C N 0.0165(3) 0.7087(7) 0.7497(3) 0.057(3) Uani 1 1 d .
N13 N 1.0888(4) 0.6838(10) 0.6232(4) 0.079(4) Uani 1 1 d .
N14 N 1.0636(3) 0.5357(7) 0.6599(3) 0.055(3) Uani 1 1 d .
N15 N 0.9030(4) 0.8369(11) 0.5297(4) 0.082(4) Uani 1 1 d .
N16 N 0.8414(4) 0.7242(8) 0.5518(4) 0.073(4) Uani 1 1 d .
N17 N 0.8976(3) 0.8174(7) 0.7067(3) 0.051(2) Uani 1 1 d .
N18 N 0.8689(3) 0.6489(7) 0.7104(3) 0.049(2) Uani 1 1 d .
N19 N 0.8159(3) 0.4747(8) 0.5224(3) 0.059(3) Uani 1 1 d .
N20 N 0.8327(3) 0.3176(8) 0.4900(3) 0.055(3) Uani 1 1 d .
N21 N 1.0319(3) 0.2816(7) 0.6497(3) 0.050(2) Uani 1 1 d .
N22 N 1.0259(4) 0.1865(10) 0.5841(3) 0.073(4) Uani 1 1 d .
N23 N 0.8719(4) 0.3430(7) 0.7004(3) 0.056(3) Uani 1 1 d .
N24 N 0.8670(3) 0.1806(8) 0.6680(3) 0.056(3) Uani 1 1 d .
O1 O 0.5876(3) 1.1988(6) 0.6839(2) 0.054(2) Uani 1 1 d .
O1C O 0.6127(2) 1.0350(6) 0.6349(2) 0.0487(19) Uani 1 1 d .
O2 O 0.6454(3) 1.2894(6) 0.6577(3) 0.068(3) Uani 1 1 d .
O2C O 0.6716(2) 0.9724(6) 0.6356(3) 0.059(2) Uani 1 1 d .
O3 O 0.5372(2) 1.1375(6) 0.6219(2) 0.052(2) Uani 1 1 d .
O3C O 0.6683(3) 1.1070(6) 0.6242(3) 0.058(2) Uani 1 1 d .
O4 O 0.5535(3) 1.2957(6) 0.6080(3) 0.063(2) Uani 1 1 d .
O4C O 0.9621(3) 0.4517(6) 0.5550(2) 0.055(2) Uani 1 1 d .
O5 O 0.5730(2) 0.7617(6) 0.6650(2) 0.051(2) Uani 1 1 d .
O5C O 0.9761(3) 0.5857(6) 0.5670(2) 0.057(2) Uani 1 1 d .
O6 O 0.5442(2) 0.9067(6) 0.6457(2) 0.051(2) Uani 1 1 d .
O6C O 0.9371(2) 0.5126(6) 0.6038(2) 0.0487(19) Uani 1 1 d .
O7 O 0.6006(2) 0.9428(6) 0.7089(2) 0.0487(19) Uani 1 1 d .
O8 O 0.6603(2) 0.8389(6) 0.7025(2) 0.051(2) Uani 1 1 d .
O9 O 0.5986(3) 0.8686(6) 0.5867(2) 0.055(2) Uani 1 1 d .
O10 O 0.6532(3) 0.7708(6) 0.6189(3) 0.052(2) Uani 1 1 d .
O11 O 0.6387(3) 1.2621(6) 0.5710(3) 0.060(2) Uani 1 1 d .
O12 O 0.5932(3) 1.1289(6) 0.5603(2) 0.054(2) Uani 1 1 d .
O13 O 1.0240(3) 0.7217(6) 0.6190(3) 0.056(2) Uani 1 1 d .
O14 O 1.0009(3) 0.5900(6) 0.6566(2) 0.053(2) Uani 1 1 d .
O15 O 0.9439(3) 0.7787(7) 0.5737(3) 0.064(3) Uani 1 1 d .
O16 O 0.8853(3) 0.6806(6) 0.5972(4) 0.077(3) Uani 1 1 d .
O17 O 0.9393(3) 0.7729(5) 0.6636(2) 0.0494(19) Uani 1 1 d .
O18 O 0.9136(2) 0.6167(5) 0.6673(2) 0.0494(19) Uani 1 1 d .
O19 O 0.8645(3) 0.4461(6) 0.5656(2) 0.053(2) Uani 1 1 d .
O20 O 0.8823(3) 0.3046(6) 0.5340(2) 0.058(2) Uani 1 1 d .
O21 O 0.9714(3) 0.3353(6) 0.6344(2) 0.051(2) Uani 1 1 d .
O22 O 0.9670(2) 0.2527(6) 0.5719(2) 0.050(2) Uani 1 1 d .
O23 O 0.8876(3) 0.3919(6) 0.6453(3) 0.056(2) Uani 1 1 d .
O24 O 0.8814(3) 0.2446(7) 0.6147(3) 0.063(2) Uani 1 1 d .
O1W O 0.4694(5) 1.0375(13) 0.7174(5) 0.131(6) Uani 1 1 d .
O2W O 0.5588(2) 1.0962(6) 0.7606(3) 0.056(2) Uani 1 1 d .
O3W O 0.4739(3) 1.0378(9) 0.5554(3) 0.079(3) Uani 1 1 d .
O4W O 0.5691(3) 0.9629(6) 0.5077(3) 0.059(2) Uani 1 1 d .
O5W O 0.9087(16) 0.4860(16) 0.7317(11) 0.17(2) Uani 0.50 1 d P
O6W O 1.0317(3) 0.4112(6) 0.7000(2) 0.057(2) Uani 1 1 d .
O7W O 0.815(2) 0.503(2) 0.6868(17) 0.30(5) Uani 0.50 1 d P
O8W O 0.7951(3) 0.5942(8) 0.5730(3) 0.076(3) Uani 1 1 d .
O9W O 0.8795(7) 0.1535(15) 0.3673(7) 0.083(7) Uani 0.50 1 d P
O10W O 0.8110(4) 0.0943(10) 0.6226(3) 0.095(4) Uani 1 1 d .
O11W O 0.8488(6) 0.1291(13) 0.5590(5) 0.148(8) Uani 1 1 d .
O12W O 0.8290(8) 0.0890(16) 0.4205(7) 0.220(15) Uani 1 1 d .
O13W O 0.8177(5) 0.1462(10) 0.4913(5) 0.110(5) Uani 1 1 d .
O14W O 0.7339(5) 0.4058(11) 0.6882(4) 0.110(5) Uani 1 1 d .
O15W O 0.6929(6) 0.5460(14) 0.6594(5) 0.067(5) Uani 0.50 1 d P
O16W O 0.7158(4) 0.5862(8) 0.5906(4) 0.087(4) Uani 1 1 d .
O17W O 0.7619(7) 0.9949(19) 0.3949(7) 0.036(6) Uani 0.25 1 d P
O18W O 0.9626(5) 0.9070(11) 0.4830(5) 0.126(6) Uani 1 1 d .
O19W O 0.7527(3) 0.9924(12) 0.6415(4) 0.119(6) Uani 1 1 d .
O20W O 0.4846(3) 0.0886(7) 0.7890(3) 0.070(3) Uani 1 1 d .
O21W O 0.4413(4) 0.0026(10) 0.6243(4) 0.097(4) Uani 1 1 d .
O22W O 0.3948(5) 0.9853(12) 0.6834(5) 0.128(6) Uani 1 1 d .
O23W O 0.0446(4) 0.4368(7) 0.7731(3) 0.073(3) Uani 1 1 d .
O24W O 0.9663(15) 0.4883(18) 0.783(2) 0.28(4) Uani 0.50 1 d P
O25W O 0.7586(11) 0.757(3) 0.8725(14) 0.070(17) Uani 0.27(7) 1 d P
O26W O 0.786(3) 0.717(3) 0.3861(17) 0.30(5) Uani 0.73(7) 1 d P
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pr Pr -0.2180 2.8214 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 '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
O1 C1 N1 123.6(12) . .
O1 C1 C8 115.5(12) . .
N1 C1 C8 120.8(12) . .
O3C C1O O2C 122.5(10) . .
O3C C1O O1C 121.5(12) . .
O2C C1O O1C 116.0(11) . .
O3C C1O Pr1 58.8(7) . .
O2C C1O Pr1 178.8(8) . .
O1C C1O Pr1 62.8(6) . .
O3C C1O Pr2 175.6(10) . .
O2C C1O Pr2 55.3(6) . .
O1C C1O Pr2 60.7(6) . .
Pr1 C1O Pr2 123.5(4) . .
C3 C2 C7 119.6(15) . .
C3 C2 N1 119.7(14) . .
C7 C2 N1 120.7(14) . .
O5C C2O O4C 124.3(10) . .
O5C C2O O6C 118.5(12) . .
O4C C2O O6C 117.2(12) . .
O5C C2O Pr3 54.8(6) . .
O4C C2O Pr3 178.6(9) . .
O6C C2O Pr3 63.7(7) . .
O5C C2O Pr4 177.9(9) . .
O4C C2O Pr4 54.3(6) . .
O6C C2O Pr4 62.9(7) . .
Pr3 C2O Pr4 126.6(4) . .
C4 C3 C2 122.0(17) . .
C4 C3 H3 119.0 . .
C2 C3 H3 119.0 . .
C3 C4 C5 119.2(17) . .
C3 C4 H4 120.4 . .
C5 C4 H4 120.4 . .
C6 C5 C4 120.3(17) . .
C6 C5 H5 119.9 . .
C4 C5 H5 119.9 . .
C5 C6 C7 120.9(17) . .
C5 C6 H6 119.6 . .
C7 C6 H6 119.6 . .
N2 C7 C2 122.2(14) . .
N2 C7 C6 120.0(15) . .
C2 C7 C6 117.8(16) . .
O2 C8 N2 126.6(14) . .
O2 C8 C1 115.4(12) . .
N2 C8 C1 118.0(13) . .
O3 C9 N3 120.1(12) . .
O3 C9 C16 122.5(14) . .
N3 C9 C16 117.4(12) . .
O3 C9 K1 48.2(6) . .
N3 C9 K1 88.8(7) . .
C16 C9 K1 135.2(9) . .
N3 C10 C11 120.7(15) . .
N3 C10 C15 120.6(13) . .
C11 C10 C15 118.5(13) . .
C12 C11 C10 123.1(18) . .
C12 C11 H11 118.5 . .
C10 C11 H11 118.5 . .
C13 C12 C11 118.0(17) . .
C13 C12 H12 121.0 . .
C11 C12 H12 121.0 . .
C14 C13 C12 123.5(16) . .
C14 C13 H13 118.3 . .
C12 C13 H13 118.3 . .
C13 C14 C15 119.8(18) . .
C13 C14 H14 120.1 . .
C15 C14 H14 120.1 . .
N4 C15 C10 122.8(13) . .
N4 C15 C14 120.1(15) . .
C10 C15 C14 117.1(14) . .
O4 C16 N4 124.1(13) . .
O4 C16 C9 113.4(12) . .
N4 C16 C9 122.4(14) . .
O5 C17 N5 121.7(11) . .
O5 C17 C24 116.5(10) . .
N5 C17 C24 121.8(10) . .
C19 C18 N5 118.8(13) . .
C19 C18 C23 120.3(12) . .
N5 C18 C23 120.9(12) . .
C18 C19 C20 121.5(14) . .
C18 C19 H19 119.3 . .
C20 C19 H19 119.3 . .
C19 C20 C21 118.6(14) . .
C19 C20 H20 120.7 . .
C21 C20 H20 120.7 . .
C20 C21 C22 120.7(13) . .
C20 C21 H21 119.7 . .
C22 C21 H21 119.7 . .
C21 C22 C23 120.2(15) . .
C21 C22 H22 119.9 . .
C23 C22 H22 119.9 . .
N6 C23 C22 118.9(13) . .
N6 C23 C18 122.3(11) . .
C22 C23 C18 118.7(13) . .
O6 C24 N6 123.4(11) . .
O6 C24 C17 117.0(10) . .
N6 C24 C17 119.6(11) . .
O6 C24 K2 51.2(6) . .
N6 C24 K2 85.6(7) . .
C17 C24 K2 135.8(7) . .
O8 C25 N8 124.2(11) . .
O8 C25 C32 115.1(10) . .
N8 C25 C32 120.8(11) . .
N8 C26 C31 122.1(11) . .
N8 C26 C27 118.9(11) . .
C31 C26 C27 119.0(12) . .
C28 C27 C26 118.7(13) . .
C28 C27 H27 120.6 . .
C26 C27 H27 120.6 . .
C29 C28 C27 121.7(12) . .
C29 C28 H28 119.2 . .
C27 C28 H28 119.2 . .
C28 C29 C30 120.6(13) . .
C28 C29 H29 119.7 . .
C30 C29 H29 119.7 . .
C29 C30 C31 119.1(12) . .
C29 C30 H30 120.5 . .
C31 C30 H30 120.5 . .
C26 C31 C30 120.7(11) . .
C26 C31 N7 121.1(11) . .
C30 C31 N7 118.1(11) . .
N7 C32 O7 121.8(11) . .
N7 C32 C25 121.9(10) . .
O7 C32 C25 116.3(11) . .
O9 C33 N9 121.3(12) . .
O9 C33 C40 116.9(12) . .
N9 C33 C40 121.8(11) . .
N9 C34 C35 119.8(14) . .
N9 C34 C39 119.2(13) . .
C35 C34 C39 121.0(14) . .
C34 C35 C36 118.1(16) . .
C34 C35 H35 120.9 . .
C36 C35 H35 120.9 . .
C37 C36 C35 120.1(17) . .
C37 C36 H36 120.0 . .
C35 C36 H36 120.0 . .
C36 C37 C38 122.4(18) . .
C36 C37 H37 118.8 . .
C38 C37 H37 118.8 . .
C37 C38 C39 119.3(17) . .
C37 C38 H38 120.3 . .
C39 C38 H38 120.3 . .
N10 C39 C38 118.4(14) . .
N10 C39 C34 122.9(13) . .
C38 C39 C34 118.6(15) . .
O10 C40 N10 122.0(12) . .
O10 C40 C33 117.7(11) . .
N10 C40 C33 120.3(12) . .
O12 C41 N12 120.6(13) . .
O12 C41 C48 118.3(11) . .
N12 C41 C48 121.0(12) . .
N12 C42 C47 121.9(13) . .
N12 C42 C43 119.2(16) . .
C47 C42 C43 118.8(14) . .
C44 C43 C42 119.2(19) . .
C44 C43 H43 120.4 . .
C42 C43 H43 120.4 . .
C43 C44 C45 123.1(18) . .
C43 C44 H44 118.4 . .
C45 C44 H44 118.4 . .
C44 C45 C46 118.6(16) . .
C44 C45 H45 120.7 . .
C46 C45 H45 120.7 . .
C47 C46 C45 121.1(18) . .
C47 C46 H46 119.5 . .
C45 C46 H46 119.5 . .
C46 C47 N11 119.7(16) . .
C46 C47 C42 119.1(16) . .
N11 C47 C42 121.1(12) . .
O11 C48 N11 121.4(13) . .
O11 C48 C41 116.6(10) . .
N11 C48 C41 121.9(13) . .
O13 C49 N13 120.0(13) . .
O13 C49 C56 123.2(13) . .
N13 C49 C56 115.6(14) . .
C51 C50 C55 118.6(16) . .
C51 C50 N13 119.1(17) . .
C55 C50 N13 122.3(13) . .
C50 C51 C52 122(2) . .
C50 C51 H51 118.8 . .
C52 C51 H51 118.8 . .
C51 C52 C53 118.2(19) . .
C51 C52 H52 120.9 . .
C53 C52 H52 120.9 . .
C54 C53 C52 121.2(16) . .
C54 C53 H53 119.4 . .
C52 C53 H53 119.4 . .
C53 C54 C55 118.0(17) . .
C53 C54 H54 121.0 . .
C55 C54 H54 121.0 . .
N14 C55 C50 121.4(13) . .
N14 C55 C54 117.1(15) . .
C50 C55 C54 121.5(14) . .
O14 C56 N14 120.2(12) . .
O14 C56 C49 113.8(11) . .
N14 C56 C49 126.0(12) . .
O15 C57 N15 121.4(16) . .
O15 C57 C64 117.9(13) . .
N15 C57 C64 120.7(14) . .
C63 C58 N15 123.4(17) . .
C63 C58 C59 121(2) . .
N15 C58 C59 116(2) . .
C58 C59 C60 114(3) . .
C58 C59 H59 122.9 . .
C60 C59 H59 122.9 . .
C61 C60 C59 123(3) . .
C61 C60 H60 118.5 . .
C59 C60 H60 118.5 . .
C60 C61 C62 124(2) . .
C60 C61 H61 118.2 . .
C62 C61 H61 118.2 . .
C61 C62 C63 113(2) . .
C61 C62 H62 123.4 . .
C63 C62 H62 123.4 . .
C58 C63 N16 122.1(15) . .
C58 C63 C62 124.9(19) . .
N16 C63 C62 113(2) . .
O16 C64 N16 119.5(15) . .
O16 C64 C57 117.7(12) . .
N16 C64 C57 122.7(14) . .
O17 C65 N17 120.6(12) . .
O17 C65 C72 117.8(11) . .
N17 C65 C72 121.4(12) . .
N17 C66 C67 120.0(14) . .
N17 C66 C71 122.7(12) . .
C67 C66 C71 117.4(13) . .
C68 C67 C66 122.2(17) . .
C68 C67 H67 118.9 . .
C66 C67 H67 118.9 . .
C67 C68 C69 119.6(15) . .
C67 C68 H68 120.2 . .
C69 C68 H68 120.2 . .
C70 C69 C68 118.4(15) . .
C70 C69 H69 120.8 . .
C68 C69 H69 120.8 . .
C69 C70 C71 124.2(16) . .
C69 C70 H70 117.9 . .
C71 C70 H70 117.9 . .
N18 C71 C70 119.9(14) . .
N18 C71 C66 121.9(12) . .
C70 C71 C66 118.2(13) . .
O18 C72 N18 121.4(12) . .
O18 C72 C65 116.9(12) . .
N18 C72 C65 121.6(11) . .
O18 C72 K4 49.3(6) . .
N18 C72 K4 89.3(7) . .
C65 C72 K4 130.9(8) . .
N19 C73 O19 120.0(12) . .
N19 C73 C80 122.8(12) . .
O19 C73 C80 117.2(11) . .
C75 C74 N19 122.3(15) . .
C75 C74 C79 118.7(14) . .
N19 C74 C79 119.0(12) . .
C76 C75 C74 122.6(18) . .
C76 C75 H75 118.7 . .
C74 C75 H75 118.7 . .
C75 C76 C77 120.9(16) . .
C75 C76 H76 119.5 . .
C77 C76 H76 119.5 . .
C78 C77 C76 118.8(15) . .
C78 C77 H77 120.6 . .
C76 C77 H77 120.6 . .
C77 C78 C79 122.0(16) . .
C77 C78 H78 119.0 . .
C79 C78 H78 119.0 . .
N20 C79 C74 123.6(12) . .
N20 C79 C78 119.4(13) . .
C74 C79 C78 116.8(12) . .
O20 C80 N20 120.0(13) . .
O20 C80 C73 118.1(12) . .
N20 C80 C73 121.8(12) . .
O21 C81 N21 120.6(11) . .
O21 C81 C88 118.1(10) . .
N21 C81 C88 121.3(11) . .
N21 C82 C87 121.4(12) . .
N21 C82 C83 116.4(13) . .
C87 C82 C83 122.0(13) . .
C84 C83 C82 117.7(18) . .
C84 C83 H83 121.1 . .
C82 C83 H83 121.1 . .
C83 C84 C85 119.7(18) . .
C83 C84 H84 120.2 . .
C85 C84 H84 120.2 . .
C86 C85 C84 120.7(19) . .
C86 C85 H85 119.7 . .
C84 C85 H85 119.7 . .
C85 C86 C87 121.4(18) . .
C85 C86 H86 119.3 . .
C87 C86 H86 119.3 . .
N22 C87 C82 121.9(12) . .
N22 C87 C86 120.5(15) . .
C82 C87 C86 117.6(15) . .
N22 C88 O22 122.0(12) . .
N22 C88 C81 121.9(11) . .
O22 C88 C81 116.0(10) . .
O23 C89 N23 120.5(13) . .
O23 C89 C96 118.3(11) . .
N23 C89 C96 121.0(12) . .
O23 C89 K3 51.3(7) . .
N23 C89 K3 85.3(8) . .
C96 C89 K3 132.0(7) . .
C95 C90 C91 119.9(15) . .
C95 C90 N23 121.9(13) . .
C91 C90 N23 118.2(15) . .
C90 C91 C92 120.5(19) . .
C90 C91 H91 119.8 . .
C92 C91 H91 119.8 . .
C93 C92 C91 118.3(18) . .
C93 C92 H92 120.9 . .
C91 C92 H92 120.9 . .
C92 C93 C94 124.3(18) . .
C92 C93 H93 117.9 . .
C94 C93 H93 117.9 . .
C93 C94 C95 117.7(18) . .
C93 C94 H94 121.2 . .
C95 C94 H94 121.2 . .
C90 C95 N24 122.7(13) . .
C90 C95 C94 119.2(15) . .
N24 C95 C94 118.1(15) . .
O24 C96 N24 123.2(13) . .
O24 C96 C89 115.2(11) . .
N24 C96 C89 121.7(11) . .
N1C C97 H97A 109.5 . .
N1C C97 H97B 109.5 . .
H97A C97 H97B 109.5 . .
N1C C97 H97C 109.5 . .
H97A C97 H97C 109.5 . .
H97B C97 H97C 109.5 . .
N1C C98 H98A 109.5 . .
N1C C98 H98B 109.5 . .
H98A C98 H98B 109.5 . .
N1C C98 H98C 109.5 . .
H98A C98 H98C 109.5 . .
H98B C98 H98C 109.5 . .
N1C C99 H99A 109.5 . .
N1C C99 H99B 109.5 . .
H99A C99 H99B 109.5 . .
N1C C99 H99C 109.5 . .
H99A C99 H99C 109.5 . .
H99B C99 H99C 109.5 . .
N1C C100 H10A 109.5 . .
N1C C100 H10B 109.5 . .
H10A C100 H10B 109.5 . .
N1C C100 H10C 109.5 . .
H10A C100 H10C 109.5 . .
H10B C100 H10C 109.5 . .
N2C C101 H10D 109.5 . .
N2C C101 H10E 109.5 . .
H10D C101 H10E 109.5 . .
N2C C101 H10F 109.5 . .
H10D C101 H10F 109.5 . .
H10E C101 H10F 109.5 . .
N2C C102 H10G 109.5 . .
N2C C102 H10H 109.5 . .
H10G C102 H10H 109.5 . .
N2C C102 H10I 109.5 . .
H10G C102 H10I 109.5 . .
H10H C102 H10I 109.5 . .
N2C C103 H10J 109.5 . .
N2C C103 H10K 109.5 . .
H10J C103 H10K 109.5 . .
N2C C103 H10L 109.5 . .
H10J C103 H10L 109.5 . .
H10K C103 H10L 109.5 . .
N2C C104 H10M 109.5 . .
N2C C104 H10N 109.5 . .
H10M C104 H10N 109.5 . .
N2C C104 H10O 109.5 . .
H10M C104 H10O 109.5 . .
H10N C104 H10O 109.5 . .
N3C C105 H10P 109.5 . .
N3C C105 H10Q 109.5 . .
H10P C105 H10Q 109.5 . .
N3C C105 H10R 109.5 . .
H10P C105 H10R 109.5 . .
H10Q C105 H10R 109.5 . .
N3C C106 H10S 109.5 . .
N3C C106 H10T 109.5 . .
H10S C106 H10T 109.5 . .
N3C C106 H10U 109.5 . .
H10S C106 H10U 109.5 . .
H10T C106 H10U 109.5 . .
N3C C107 H10V 109.5 . .
N3C C107 H10W 109.5 . .
H10V C107 H10W 109.5 . .
N3C C107 H10Y 109.5 . .
H10V C107 H10Y 109.5 . .
H10W C107 H10Y 109.5 . .
N3C C108 H15A 109.5 . .
N3C C108 H15B 109.5 . .
H15A C108 H15B 109.5 . .
N3C C108 H15C 109.5 . .
H15A C108 H15C 109.5 . .
H15B C108 H15C 109.5 . .
N4C C109 H15D 109.5 . .
N4C C109 H15E 109.5 . .
H15D C109 H15E 109.5 . .
N4C C109 H15F 109.5 . .
H15D C109 H15F 109.5 . .
H15E C109 H15F 109.5 . .
N4C C110 H11A 109.5 . .
N4C C110 H11B 109.5 . .
H11A C110 H11B 109.5 . .
N4C C110 H11C 109.5 . .
H11A C110 H11C 109.5 . .
H11B C110 H11C 109.5 . .
N4C C111 H11D 109.5 . .
N4C C111 H11E 109.5 . .
H11D C111 H11E 109.5 . .
N4C C111 H11F 109.5 . .
H11D C111 H11F 109.5 . .
H11E C111 H11F 109.5 . .
N4C C112 H11G 109.5 . .
N4C C112 H11H 109.5 . .
H11G C112 H11H 109.5 . .
N4C C112 H11I 109.5 . .
H11G C112 H11I 109.5 . .
H11H C112 H11I 109.5 . .
N5C C113 H11J 109.5 . .
N5C C113 H11K 109.5 . .
H11J C113 H11K 109.5 . .
N5C C113 H11L 109.5 . .
H11J C113 H11L 109.5 . .
H11K C113 H11L 109.5 . .
N5C C114 H11M 109.5 . .
N5C C114 H11N 109.5 . .
H11M C114 H11N 109.5 . .
N5C C114 H11O 109.5 . .
H11M C114 H11O 109.5 . .
H11N C114 H11O 109.5 . .
N5C C115 H11P 109.5 . .
N5C C115 H11Q 109.5 . .
H11P C115 H11Q 109.5 . .
N5C C115 H11R 109.5 . .
H11P C115 H11R 109.5 . .
H11Q C115 H11R 109.5 . .
N5C C116 H11S 109.5 . .
N5C C116 H11T 109.5 . .
H11S C116 H11T 109.5 . .
N5C C116 H11U 109.5 . .
H11S C116 H11U 109.5 . .
H11T C116 H11U 109.5 . .
N6C C117 H11V 109.5 . .
N6C C117 H11W 109.5 . .
H11V C117 H11W 109.5 . .
N6C C117 H11Y 109.5 . .
H11V C117 H11Y 109.5 . .
H11W C117 H11Y 109.5 . .
N6C C118 H15G 109.5 . .
N6C C118 H15H 109.5 . .
H15G C118 H15H 109.5 . .
N6C C118 H15I 109.5 . .
H15G C118 H15I 109.5 . .
H15H C118 H15I 109.5 . .
N6C C119 H15J 109.5 . .
N6C C119 H15K 109.5 . .
H15J C119 H15K 109.5 . .
N6C C119 H15L 109.5 . .
H15J C119 H15L 109.5 . .
H15K C119 H15L 109.5 . .
N6C C120 H12A 109.5 . .
N6C C120 H12B 109.5 . .
H12A C120 H12B 109.5 . .
N6C C120 H12C 109.5 . .
H12A C120 H12C 109.5 . .
H12B C120 H12C 109.5 . .
N7C C121 H12D 109.5 . .
N7C C121 H12E 109.5 . .
H12D C121 H12E 109.5 . .
N7C C121 H12F 109.5 . .
H12D C121 H12F 109.5 . .
H12E C121 H12F 109.5 . .
N7C C122 H12G 109.5 . .
N7C C122 H12H 109.5 . .
H12G C122 H12H 109.5 . .
N7C C122 H12I 109.5 . .
H12G C122 H12I 109.5 . .
H12H C122 H12I 109.5 . .
N7C C123 H12J 109.5 . .
N7C C123 H12K 109.5 . .
H12J C123 H12K 109.5 . .
N7C C123 H12L 109.5 . .
H12J C123 H12L 109.5 . .
H12K C123 H12L 109.5 . .
N7C C124 H12M 109.5 . .
N7C C124 H12N 109.5 . .
H12M C124 H12N 109.5 . .
N7C C124 H12O 109.5 . .
H12M C124 H12O 109.5 . .
H12N C124 H12O 109.5 . .
N8C C125 H12P 109.5 . .
N8C C125 H12Q 109.5 . .
H12P C125 H12Q 109.5 . .
N8C C125 H12R 109.5 . .
H12P C125 H12R 109.5 . .
H12Q C125 H12R 109.5 . .
N8C C126 H12S 109.5 . .
N8C C126 H12T 109.5 . .
H12S C126 H12T 109.5 . .
N8C C126 H12U 109.5 . .
H12S C126 H12U 109.5 . .
H12T C126 H12U 109.5 . .
N8C C127 H12V 109.5 . .
N8C C127 H12W 109.5 . .
H12V C127 H12W 109.5 . .
N8C C127 H12Y 109.5 . .
H12V C127 H12Y 109.5 . .
H12W C127 H12Y 109.5 . .
N8C C128 H15M 109.5 . .
N8C C128 H15N 109.5 . .
H15M C128 H15N 109.5 . .
N8C C128 H15O 109.5 . .
H15M C128 H15O 109.5 . .
H15N C128 H15O 109.5 . .
N9C C129 K1 167.0(16) . 1_545
N9C C129 H15P 109.5 . .
K1 C129 H15P 59.0 1_545 .
N9C C129 H15Q 109.5 . .
K1 C129 H15Q 81.5 1_545 .
H15P C129 H15Q 109.5 . .
N9C C129 H15R 109.5 . .
K1 C129 H15R 71.8 1_545 .
H15P C129 H15R 109.5 . .
H15Q C129 H15R 109.5 . .
N9C C130 H13A 109.5 . .
N9C C130 H13B 109.5 . .
H13A C130 H13B 109.5 . .
N9C C130 H13C 109.5 . .
H13A C130 H13C 109.5 . .
H13B C130 H13C 109.5 . .
N9C C131 H13D 109.5 . .
N9C C131 H13E 109.5 . .
H13D C131 H13E 109.5 . .
N9C C131 H13F 109.5 . .
H13D C131 H13F 109.5 . .
H13E C131 H13F 109.5 . .
N9C C132 H13G 109.5 . .
N9C C132 H13H 109.5 . .
H13G C132 H13H 109.5 . .
N9C C132 H13I 109.5 . .
H13G C132 H13I 109.5 . .
H13H C132 H13I 109.5 . .
N10C C133 H13J 109.5 . .
N10C C133 H13K 109.5 . .
H13J C133 H13K 109.5 . .
N10C C133 H13L 109.5 . .
H13J C133 H13L 109.5 . .
H13K C133 H13L 109.5 . .
N10C C134 H13M 109.5 . .
N10C C134 H13N 109.5 . .
H13M C134 H13N 109.5 . .
N10C C134 H13O 109.5 . .
H13M C134 H13O 109.5 . .
H13N C134 H13O 109.5 . .
N10C C135 H13P 109.5 . .
N10C C135 H13Q 109.5 . .
H13P C135 H13Q 109.5 . .
N10C C135 H13R 109.5 . .
H13P C135 H13R 109.5 . .
H13Q C135 H13R 109.5 . .
N10C C136 H13S 109.5 . .
N10C C136 H13T 109.5 . .
H13S C136 H13T 109.5 . .
N10C C136 H13U 109.5 . .
H13S C136 H13U 109.5 . .
H13T C136 H13U 109.5 . .
N11C C137 H23J 109.5 . .
N11C C137 H23K 109.5 . .
H23J C137 H23K 109.5 . .
N11C C137 H23L 109.5 . .
H23J C137 H23L 109.5 . .
H23K C137 H23L 109.5 . .
N11C C138 H23M 109.5 . .
N11C C138 H23N 109.5 . .
H23M C138 H23N 109.5 . .
N11C C138 H23O 109.5 . .
H23M C138 H23O 109.5 . .
H23N C138 H23O 109.5 . .
N11C C139 H23P 109.5 . .
N11C C139 H23Q 109.5 . .
H23P C139 H23Q 109.5 . .
N11C C139 H23R 109.5 . .
H23P C139 H23R 109.5 . .
H23Q C139 H23R 109.5 . .
N11C C140 H14A 109.5 . .
N11C C140 H14B 109.5 . .
H14A C140 H14B 109.5 . .
N11C C140 H14C 109.5 . .
H14A C140 H14C 109.5 . .
H14B C140 H14C 109.5 . .
N12C C141 H14D 109.5 . .
N12C C141 H14E 109.5 . .
H14D C141 H14E 109.5 . .
N12C C141 H14F 109.5 . .
H14D C141 H14F 109.5 . .
H14E C141 H14F 109.5 . .
N12C C142 H14G 109.5 . .
N12C C142 H14H 109.5 . .
H14G C142 H14H 109.5 . .
N12C C142 H14I 109.5 . .
H14G C142 H14I 109.5 . .
H14H C142 H14I 109.5 . .
N12C C143 H14J 109.5 . .
N12C C143 H14K 109.5 . .
H14J C143 H14K 109.5 . .
N12C C143 H14L 109.5 . .
H14J C143 H14L 109.5 . .
H14K C143 H14L 109.5 . .
N12C C144 H14M 109.5 . .
N12C C144 H14N 109.5 . .
H14M C144 H14N 109.5 . .
N12C C144 H14O 109.5 . .
H14M C144 H14O 109.5 . .
H14N C144 H14O 109.5 . .
C1 N1 C2 118.9(12) . .
C98 N1C C99 114.3(15) . .
C98 N1C C97 116.9(15) . .
C99 N1C C97 112.2(16) . .
C98 N1C C100 108(2) . .
C99 N1C C100 100.1(16) . .
C97 N1C C100 103.0(18) . .
C8 N2 C7 119.3(13) . .
C103 N2C C101 111.9(13) . .
C103 N2C C102 112.0(14) . .
C101 N2C C102 110.3(11) . .
C103 N2C C104 106.7(16) . .
C101 N2C C104 107.0(14) . .
C102 N2C C104 108.7(12) . .
C10 N3 C9 118.5(12) . .
C105 N3C C107 110.3(13) . .
C105 N3C C108 109.2(13) . .
C107 N3C C108 110.3(12) . .
C105 N3C C106 111.4(11) . .
C107 N3C C106 105.4(13) . .
C108 N3C C106 110.1(12) . .
C16 N4 C15 118.2(14) . .
C112 N4C C111 107.5(14) . .
C112 N4C C109 108.8(14) . .
C111 N4C C109 111.4(15) . .
C112 N4C C110 110.3(15) . .
C111 N4C C110 111.1(15) . .
C109 N4C C110 107.8(12) . .
C17 N5 C18 117.2(11) . .
C114 N5C C113 111.6(15) . .
C114 N5C C116 106.2(18) . .
C113 N5C C116 104.0(17) . .
C114 N5C C115 109.9(16) . .
C113 N5C C115 110.2(17) . .
C116 N5C C115 114.9(19) . .
C24 N6 C23 118.1(11) . .
C117 N6C C119 113.3(18) . .
C117 N6C C120 111.8(15) . .
C119 N6C C120 106(2) . .
C117 N6C C118 109.1(14) . .
C119 N6C C118 112.5(19) . .
C120 N6C C118 104.2(16) . .
C32 N7 C31 116.3(10) . .
C123 N7C C121 112(3) . .
C123 N7C C122 112(3) . .
C121 N7C C122 110(2) . .
C123 N7C C124 113(3) . .
C121 N7C C124 102(2) . .
C122 N7C C124 107.2(19) . .
C25 N8 C26 117.6(11) . .
C128 N8C C127 107(3) . .
C128 N8C C125 125(3) . .
C127 N8C C125 94(3) . .
C128 N8C C126 101(3) . .
C127 N8C C126 120(4) . .
C125 N8C C126 110(2) . .
C33 N9 C34 118.1(11) . .
C132 N9C C131 95(3) . .
C132 N9C C130 107(2) . .
C131 N9C C130 110(3) . .
C132 N9C C129 133(2) . .
C131 N9C C129 97.5(19) . .
C130 N9C C129 111.6(16) . .
C40 N10 C39 117.5(12) . .
C134 N10C C135 111(3) . .
C134 N10C C133 115(2) . .
C135 N10C C133 107(2) . .
C134 N10C C136 111.5(17) . .
C135 N10C C136 107.8(18) . .
C133 N10C C136 104.8(17) . .
C48 N11 C47 116.6(13) . .
C139 N11C C138 108.4(12) . .
C139 N11C C137 109.1(13) . .
C138 N11C C137 111.7(13) . .
C139 N11C C140 109.3(13) . .
C138 N11C C140 109.7(12) . .
C137 N11C C140 108.8(14) . .
C41 N12 C42 117.3(13) . .
C142 N12C C143 109.0(14) . .
C142 N12C C141 110.6(12) . .
C143 N12C C141 108.9(14) . .
C142 N12C C144 109.2(12) . .
C143 N12C C144 109.5(13) . .
C141 N12C C144 109.7(14) . .
C49 N13 C50 117.1(14) . .
C56 N14 C55 116.4(12) . .
C57 N15 C58 115.6(17) . .
C64 N16 C63 115.4(15) . .
C65 N17 C66 116.5(12) . .
C72 N18 C71 115.7(11) . .
C73 N19 C74 117.4(12) . .
C80 N20 C79 115.0(12) . .
C81 N21 C82 116.4(11) . .
C88 N22 C87 116.9(12) . .
C89 N23 C90 116.4(12) . .
C96 N24 C95 116.1(13) . .
C1 O1 Pr1 120.7(8) . .
C1 O1 K1 132.7(9) . .
Pr1 O1 K1 97.9(3) . .
C1O O1C Pr2 92.7(7) . .
C1O O1C Pr1 90.2(7) . .
Pr2 O1C Pr1 176.9(3) . .
C1O O1C K2 129.5(7) . .
Pr2 O1C K2 90.0(3) . .
Pr1 O1C K2 89.1(2) . .
C1O O1C K1 146.4(7) . .
Pr2 O1C K1 88.6(2) . .
Pr1 O1C K1 88.4(2) . .
K2 O1C K1 84.0(2) . .
C8 O2 Pr1 121.3(9) . .
C1O O2C Pr2 99.6(6) . .
C9 O3 Pr1 116.5(9) . .
C9 O3 K1 112.4(8) . .
Pr1 O3 K1 98.0(3) . .
C9 O3 K2 130.9(8) . .
Pr1 O3 K2 98.5(3) . .
K1 O3 K2 94.3(3) . .
C1O O3C Pr1 96.5(7) . .
C16 O4 Pr1 119.7(9) . .
C2O O4C Pr4 100.6(7) . .
C17 O5 Pr2 117.4(7) . .
C2O O5C Pr3 100.2(7) . .
C24 O6 Pr2 117.8(8) . .
C24 O6 K1 136.5(7) . .
Pr2 O6 K1 96.7(3) . .
C24 O6 K2 109.3(8) . .
Pr2 O6 K2 96.2(3) . .
K1 O6 K2 91.1(3) . .
C2O O6C Pr4 90.2(8) . .
C2O O6C Pr3 89.2(8) . .
Pr4 O6C Pr3 178.3(4) . .
C2O O6C K3 133.5(7) . .
Pr4 O6C K3 90.7(3) . .
Pr3 O6C K3 91.0(3) . .
C2O O6C K4 138.2(7) . .
Pr4 O6C K4 88.9(3) . .
Pr3 O6C K4 90.5(3) . .
K3 O6C K4 88.4(2) . .
C32 O7 Pr2 119.9(7) . .
C32 O7 K1 134.9(8) . .
Pr2 O7 K1 100.2(3) . .
C25 O8 Pr2 121.2(7) . .
C33 O9 Pr2 119.4(8) . .
C33 O9 K2 137.4(8) . .
Pr2 O9 K2 100.3(3) . .
C40 O10 Pr2 118.1(8) . .
C48 O11 Pr1 118.7(8) . .
C41 O12 Pr1 116.8(8) . .
C41 O12 K2 139.3(9) . .
Pr1 O12 K2 99.6(3) . .
C49 O13 Pr3 112.8(9) . .
C56 O14 Pr3 116.5(8) . .
C56 O14 K3 133.8(8) . .
Pr3 O14 K3 100.7(3) . .
C57 O15 Pr3 118.5(10) . .
C64 O16 Pr3 117.1(10) . .
C64 O16 K4 135.8(9) . .
Pr3 O16 K4 100.5(4) . .
C65 O17 Pr3 118.3(8) . .
C72 O18 Pr3 117.6(8) . .
C72 O18 K4 110.2(7) . .
Pr3 O18 K4 96.8(3) . .
C72 O18 K3 135.9(8) . .
Pr3 O18 K3 96.4(3) . .
K4 O18 K3 91.4(3) . .
C73 O19 Pr4 119.4(8) . .
C73 O19 K4 139.3(8) . .
Pr4 O19 K4 99.4(3) . .
C80 O20 Pr4 119.8(9) . .
C81 O21 Pr4 118.8(7) . .
C81 O21 K3 139.9(8) . .
Pr4 O21 K3 97.7(3) . .
C88 O22 Pr4 120.6(7) . .
C89 O23 Pr4 116.8(8) . .
C89 O23 K4 137.6(8) . .
Pr4 O23 K4 96.3(3) . .
C89 O23 K3 108.0(8) . .
Pr4 O23 K3 96.1(3) . .
K4 O23 K3 92.8(3) . .
C96 O24 Pr4 118.2(8) . .
O11 Pr1 O4 84.1(3) . .
O11 Pr1 O1 146.2(3) . .
O4 Pr1 O1 87.5(3) . .
O11 Pr1 O2 82.8(3) . .
O4 Pr1 O2 93.0(4) . .
O1 Pr1 O2 64.9(3) . .
O11 Pr1 O12 65.9(3) . .
O4 Pr1 O12 91.3(3) . .
O1 Pr1 O12 147.2(3) . .
O2 Pr1 O12 147.8(3) . .
O11 Pr1 O3 129.6(3) . .
O4 Pr1 O3 65.8(3) . .
O1 Pr1 O3 74.7(3) . .
O2 Pr1 O3 135.1(3) . .
O12 Pr1 O3 75.0(3) . .
O11 Pr1 O3C 83.8(3) . .
O4 Pr1 O3C 167.5(3) . .
O1 Pr1 O3C 100.8(3) . .
O2 Pr1 O3C 82.4(3) . .
O12 Pr1 O3C 86.7(3) . .
O3 Pr1 O3C 125.2(3) . .
O11 Pr1 O1C 124.1(3) . .
O4 Pr1 O1C 139.7(3) . .
O1 Pr1 O1C 81.9(3) . .
O2 Pr1 O1C 116.7(3) . .
O12 Pr1 O1C 78.0(3) . .
O3 Pr1 O1C 73.9(3) . .
O3C Pr1 O1C 51.7(3) . .
O11 Pr1 C1O 103.2(3) . .
O4 Pr1 C1O 165.8(3) . .
O1 Pr1 C1O 92.7(3) . .
O2 Pr1 C1O 99.9(4) . .
O12 Pr1 C1O 80.9(3) . .
O3 Pr1 C1O 100.6(3) . .
O3C Pr1 C1O 24.7(3) . .
O1C Pr1 C1O 27.0(3) . .
O11 Pr1 K1 169.8(2) . .
O4 Pr1 K1 97.1(3) . .
O1 Pr1 K1 44.0(2) . .
O2 Pr1 K1 107.2(3) . .
O12 Pr1 K1 103.9(2) . .
O3 Pr1 K1 43.7(2) . .
O3C Pr1 K1 95.3(2) . .
O1C Pr1 K1 49.99(18) . .
C1O Pr1 K1 73.6(2) . .
O11 Pr1 K2 108.4(2) . .
O4 Pr1 K2 97.3(2) . .
O1 Pr1 K2 105.2(2) . .
O2 Pr1 K2 165.5(3) . .
O12 Pr1 K2 42.5(2) . .
O3 Pr1 K2 43.5(2) . .
O3C Pr1 K2 89.5(2) . .
O1C Pr1 K2 49.48(19) . .
C1O Pr1 K2 69.0(2) . .
K1 Pr1 K2 61.40(6) . .
O7 Pr2 O5 90.4(3) . .
O7 Pr2 O8 65.3(3) . .
O5 Pr2 O8 89.8(3) . .
O7 Pr2 O9 145.4(3) . .
O5 Pr2 O9 91.2(3) . .
O8 Pr2 O9 149.3(3) . .
O7 Pr2 O10 148.3(3) . .
O5 Pr2 O10 82.6(3) . .
O8 Pr2 O10 83.7(3) . .
O9 Pr2 O10 65.9(3) . .
O7 Pr2 O6 76.1(3) . .
O5 Pr2 O6 64.6(3) . .
O8 Pr2 O6 133.4(3) . .
O9 Pr2 O6 73.5(3) . .
O10 Pr2 O6 126.6(3) . .
O7 Pr2 O2C 97.3(3) . .
O5 Pr2 O2C 167.3(3) . .
O8 Pr2 O2C 84.2(3) . .
O9 Pr2 O2C 88.3(3) . .
O10 Pr2 O2C 85.6(3) . .
O6 Pr2 O2C 127.1(3) . .
O7 Pr2 O1C 77.2(3) . .
O5 Pr2 O1C 140.5(3) . .
O8 Pr2 O1C 117.1(3) . .
O9 Pr2 O1C 79.8(3) . .
O10 Pr2 O1C 126.0(3) . .
O6 Pr2 O1C 76.0(3) . .
O2C Pr2 O1C 51.7(3) . .
O7 Pr2 C1O 87.0(3) . .
O5 Pr2 C1O 167.0(3) . .
O8 Pr2 C1O 100.7(3) . .
O9 Pr2 C1O 83.8(3) . .
O10 Pr2 C1O 106.1(3) . .
O6 Pr2 C1O 102.4(3) . .
O2C Pr2 C1O 25.1(3) . .
O1C Pr2 C1O 26.6(3) . .
O7 Pr2 K1 42.3(2) . .
O5 Pr2 K1 96.3(2) . .
O8 Pr2 K1 107.2(2) . .
O9 Pr2 K1 103.2(2) . .
O10 Pr2 K1 169.0(2) . .
O6 Pr2 K1 44.7(2) . .
O2C Pr2 K1 96.2(2) . .
O1C Pr2 K1 50.03(18) . .
C1O Pr2 K1 73.2(2) . .
O7 Pr2 K2 103.5(2) . .
O5 Pr2 K2 100.03(19) . .
O8 Pr2 K2 165.4(2) . .
O9 Pr2 K2 42.3(2) . .
O10 Pr2 K2 108.1(2) . .
O6 Pr2 K2 45.6(2) . .
O2C Pr2 K2 88.1(2) . .
O1C Pr2 K2 49.07(19) . .
C1O Pr2 K2 68.3(2) . .
K1 Pr2 K2 61.20(6) . .
O15 Pr3 O17 86.5(3) . .
O15 Pr3 O16 67.1(4) . .
O17 Pr3 O16 87.2(3) . .
O15 Pr3 O14 148.5(3) . .
O17 Pr3 O14 95.9(3) . .
O16 Pr3 O14 144.3(4) . .
O15 Pr3 O5C 85.4(3) . .
O17 Pr3 O5C 169.6(3) . .
O16 Pr3 O5C 95.5(4) . .
O14 Pr3 O5C 87.7(3) . .
O15 Pr3 O18 132.5(3) . .
O17 Pr3 O18 66.1(3) . .
O16 Pr3 O18 73.2(4) . .
O14 Pr3 O18 75.7(3) . .
O5C Pr3 O18 124.2(3) . .
O15 Pr3 O13 83.3(3) . .
O17 Pr3 O13 88.6(3) . .
O16 Pr3 O13 150.3(4) . .
O14 Pr3 O13 65.4(3) . .
O5C Pr3 O13 84.1(3) . .
O18 Pr3 O13 130.9(3) . .
O15 Pr3 O6C 122.0(3) . .
O17 Pr3 O6C 138.2(3) . .
O16 Pr3 O6C 78.6(3) . .
O14 Pr3 O6C 75.5(3) . .
O5C Pr3 O6C 52.2(3) . .
O18 Pr3 O6C 72.1(3) . .
O13 Pr3 O6C 122.0(3) . .
O15 Pr3 C2O 103.8(4) . .
O17 Pr3 C2O 165.3(3) . .
O16 Pr3 C2O 87.2(3) . .
O14 Pr3 C2O 80.9(3) . .
O5C Pr3 C2O 25.1(3) . .
O18 Pr3 C2O 99.2(3) . .
O13 Pr3 C2O 103.0(3) . .
O6C Pr3 C2O 27.1(3) . .
O15 Pr3 K3 167.6(3) . .
O17 Pr3 K3 100.6(2) . .
O16 Pr3 K3 102.8(3) . .
O14 Pr3 K3 41.6(2) . .
O5C Pr3 K3 88.5(2) . .
O18 Pr3 K3 45.1(2) . .
O13 Pr3 K3 106.9(2) . .
O6C Pr3 K3 46.62(18) . .
C2O Pr3 K3 67.4(2) . .
O15 Pr3 K4 108.1(3) . .
O17 Pr3 K4 97.9(2) . .
O16 Pr3 K4 41.8(3) . .
O14 Pr3 K4 102.7(2) . .
O5C Pr3 K4 90.7(2) . .
O18 Pr3 K4 44.8(2) . .
O13 Pr3 K4 167.2(2) . .
O6C Pr3 K4 47.11(18) . .
C2O Pr3 K4 69.1(2) . .
K3 Pr3 K4 61.16(8) . .
O19 Pr4 O22 145.9(3) . .
O19 Pr4 O24 100.9(3) . .
O22 Pr4 O24 86.2(3) . .
O19 Pr4 O20 65.4(3) . .
O22 Pr4 O20 83.5(3) . .
O24 Pr4 O20 79.8(3) . .
O19 Pr4 O4C 85.7(3) . .
O22 Pr4 O4C 84.1(3) . .
O24 Pr4 O4C 169.9(3) . .
O20 Pr4 O4C 96.3(3) . .
O19 Pr4 O23 80.1(3) . .
O22 Pr4 O23 131.8(3) . .
O24 Pr4 O23 65.1(3) . .
O20 Pr4 O23 124.4(3) . .
O4C Pr4 O23 124.1(3) . .
O19 Pr4 O21 146.7(3) . .
O22 Pr4 O21 65.9(3) . .
O24 Pr4 O21 88.4(3) . .
O20 Pr4 O21 147.8(3) . .
O4C Pr4 O21 90.3(3) . .
O23 Pr4 O21 75.0(3) . .
O19 Pr4 O6C 72.0(3) . .
O22 Pr4 O6C 123.7(3) . .
O24 Pr4 O6C 137.4(3) . .
O20 Pr4 O6C 128.5(3) . .
O4C Pr4 O6C 51.9(3) . .
O23 Pr4 O6C 72.3(3) . .
O21 Pr4 O6C 79.5(3) . .
O19 Pr4 C2O 77.2(3) . .
O22 Pr4 C2O 104.3(3) . .
O24 Pr4 C2O 164.2(3) . .
O20 Pr4 C2O 112.8(3) . .
O4C Pr4 C2O 25.0(3) . .
O23 Pr4 C2O 99.2(3) . .
O21 Pr4 C2O 85.3(3) . .
O6C Pr4 C2O 26.9(3) . .
O19 Pr4 K4 42.3(2) . .
O22 Pr4 K4 170.0(2) . .
O24 Pr4 K4 98.0(3) . .
O20 Pr4 K4 106.1(2) . .
O4C Pr4 K4 92.1(2) . .
O23 Pr4 K4 44.5(2) . .
O21 Pr4 K4 105.1(2) . .
O6C Pr4 K4 48.07(18) . .
C2O Pr4 K4 69.8(2) . .
O19 Pr4 K3 103.2(2) . .
O22 Pr4 K3 108.8(2) . .
O24 Pr4 K3 98.1(2) . .
O20 Pr4 K3 167.5(2) . .
O4C Pr4 K3 87.7(2) . .
O23 Pr4 K3 45.2(2) . .
O21 Pr4 K3 43.5(2) . .
O6C Pr4 K3 46.83(18) . .
C2O Pr4 K3 67.5(2) . .
K4 Pr4 K3 61.79(8) . .
O7 K1 O3 130.1(3) . .
O7 K1 O1 102.3(3) . .
O3 K1 O1 65.5(3) . .
O7 K1 O6 67.0(3) . .
O3 K1 O6 87.5(3) . .
O1 K1 O6 134.5(3) . .
O7 K1 O1W 116.2(5) . .
O3 K1 O1W 109.3(5) . .
O1 K1 O1W 124.0(5) . .
O6 K1 O1W 98.7(5) . .
O7 K1 O2W 76.7(3) . .
O3 K1 O2W 135.8(3) . .
O1 K1 O2W 75.4(3) . .
O6 K1 O2W 136.2(3) . .
O1W K1 O2W 75.8(4) . .
O7 K1 O1C 66.6(3) . .
O3 K1 O1C 63.8(2) . .
O1 K1 O1C 70.1(3) . .
O6 K1 O1C 65.1(3) . .
O1W K1 O1C 161.8(4) . .
O2W K1 O1C 121.3(3) . .
O7 K1 C9 149.3(3) . .
O3 K1 C9 19.4(3) . .
O1 K1 C9 66.3(3) . .
O6 K1 C9 99.8(3) . .
O1W K1 C9 92.5(5) . .
O2W K1 C9 123.6(3) . .
O1C K1 C9 82.8(3) . .
O7 K1 C129 139.3(5) . 1_565
O3 K1 C129 78.6(5) . 1_565
O1 K1 C129 59.7(6) . 1_565
O6 K1 C129 152.4(5) . 1_565
O1W K1 C129 64.6(8) . 1_565
O2W K1 C129 63.8(5) . 1_565
O1C K1 C129 126.3(6) . 1_565
C9 K1 C129 61.5(5) . 1_565
O7 K1 Pr2 37.47(18) . .
O3 K1 Pr2 96.78(19) . .
O1 K1 Pr2 106.1(2) . .
O6 K1 Pr2 38.62(16) . .
O1W K1 Pr2 129.4(4) . .
O2W K1 Pr2 113.8(2) . .
O1C K1 Pr2 41.41(18) . .
C9 K1 Pr2 115.7(2) . .
C129 K1 Pr2 165.8(6) 1_565 .
O7 K1 Pr1 101.8(2) . .
O3 K1 Pr1 38.27(19) . .
O1 K1 Pr1 38.07(19) . .
O6 K1 Pr1 98.5(2) . .
O1W K1 Pr1 141.9(4) . .
O2W K1 Pr1 112.4(2) . .
O1C K1 Pr1 41.63(18) . .
C9 K1 Pr1 51.1(3) . .
C129 K1 Pr1 85.2(6) 1_565 .
Pr2 K1 Pr1 83.03(6) . .
O7 K1 K2 97.4(2) . .
O3 K1 K2 42.9(2) . .
O1 K1 K2 97.3(2) . .
O6 K1 K2 45.1(2) . .
O1W K1 K2 115.1(4) . .
O2W K1 K2 169.2(2) . .
O1C K1 K2 47.88(17) . .
C9 K1 K2 58.4(2) . .
C129 K1 K2 119.8(5) 1_565 .
Pr2 K1 K2 59.90(6) . .
Pr1 K1 K2 59.46(6) . .
O3W K2 O12 104.8(4) . .
O3W K2 O9 141.7(4) . .
O12 K2 O9 105.2(3) . .
O3W K2 O3 82.5(3) . .
O12 K2 O3 66.7(3) . .
O9 K2 O3 131.6(3) . .
O3W K2 O4W 89.5(3) . .
O12 K2 O4W 75.4(3) . .
O9 K2 O4W 75.7(3) . .
O3 K2 O4W 137.4(3) . .
O3W K2 O6 110.3(3) . .
O12 K2 O6 131.8(3) . .
O9 K2 O6 63.8(3) . .
O3 K2 O6 86.1(3) . .
O4W K2 O6 135.2(3) . .
O3W K2 O1C 146.1(3) . .
O12 K2 O1C 67.8(3) . .
O9 K2 O1C 68.9(3) . .
O3 K2 O1C 64.0(3) . .
O4W K2 O1C 118.3(2) . .
O6 K2 O1C 64.5(2) . .
O3W K2 C24 97.9(3) . .
O12 K2 C24 151.0(3) . .
O9 K2 C24 64.1(3) . .
O3 K2 C24 99.4(3) . .
O4W K2 C24 123.1(3) . .
O6 K2 C24 19.4(3) . .
O1C K2 C24 83.3(3) . .
O3W K2 Pr1 112.4(3) . .
O12 K2 Pr1 37.9(2) . .
O9 K2 Pr1 105.9(2) . .
O3 K2 Pr1 38.07(18) . .
O4W K2 Pr1 112.3(2) . .
O6 K2 Pr1 97.1(2) . .
O1C K2 Pr1 41.47(18) . .
C24 K2 Pr1 116.1(2) . .
O3W K2 Pr2 148.3(3) . .
O12 K2 Pr2 103.5(2) . .
O9 K2 Pr2 37.39(19) . .
O3 K2 Pr2 95.8(2) . .
O4W K2 Pr2 111.43(19) . .
O6 K2 Pr2 38.19(16) . .
O1C K2 Pr2 40.91(18) . .
C24 K2 Pr2 50.9(2) . .
Pr1 K2 Pr2 82.34(5) . .
O3W K2 K1 103.4(3) . .
O12 K2 K1 97.0(2) . .
O9 K2 K1 96.0(2) . .
O3 K2 K1 42.9(2) . .
O4W K2 K1 166.48(19) . .
O6 K2 K1 43.8(2) . .
O1C K2 K1 48.15(16) . .
C24 K2 K1 59.8(2) . .
Pr1 K2 K1 59.13(6) . .
Pr2 K2 K1 58.90(6) . .
O5W K3 O14 120.2(7) . .
O5W K3 O21 133.1(7) . .
O14 K3 O21 106.5(3) . .
O5W K3 O23 83.6(9) . .
O14 K3 O23 132.9(3) . .
O21 K3 O23 66.1(3) . .
O5W K3 O18 72.5(6) . .
O14 K3 O18 67.0(3) . .
O21 K3 O18 135.2(3) . .
O23 K3 O18 86.1(3) . .
O5W K3 O6C 126.8(8) . .
O14 K3 O6C 69.0(3) . .
O21 K3 O6C 72.0(3) . .
O23 K3 O6C 64.5(3) . .
O18 K3 O6C 64.4(3) . .
O5W K3 O6W 111.2(8) . .
O14 K3 O6W 77.4(3) . .
O21 K3 O6W 73.8(3) . .
O23 K3 O6W 134.8(3) . .
O18 K3 O6W 138.7(3) . .
O6C K3 O6W 121.6(3) . .
O5W K3 C89 73.2(9) . .
O14 K3 C89 153.6(3) . .
O21 K3 C89 65.9(3) . .
O23 K3 C89 20.7(3) . .
O18 K3 C89 99.7(3) . .
O6C K3 C89 84.7(3) . .
O6W K3 C89 121.1(3) . .
O5W K3 Pr4 122.3(9) . .
O14 K3 Pr4 105.5(2) . .
O21 K3 Pr4 38.81(18) . .
O23 K3 Pr4 38.71(19) . .
O18 K3 Pr4 98.1(2) . .
O6C K3 Pr4 42.52(19) . .
O6W K3 Pr4 111.5(2) . .
C89 K3 Pr4 51.9(2) . .
O5W K3 Pr3 110.1(6) . .
O14 K3 Pr3 37.75(19) . .
O21 K3 Pr3 109.0(2) . .
O23 K3 Pr3 98.1(2) . .
O18 K3 Pr3 38.52(18) . .
O6C K3 Pr3 42.41(19) . .
O6W K3 Pr3 114.4(2) . .
C89 K3 Pr3 118.3(2) . .
Pr4 K3 Pr3 84.93(7) . .
O5W K3 K4 81.3(8) . .
O14 K3 K4 97.2(2) . .
O21 K3 K4 97.2(2) . .
O23 K3 K4 43.0(2) . .
O18 K3 K4 44.2(2) . .
O6C K3 K4 46.09(18) . .
O6W K3 K4 167.4(2) . .
C89 K3 K4 60.5(2) . .
Pr4 K3 K4 58.60(8) . .
Pr3 K3 K4 59.49(8) . .
O19 K4 O16 98.4(4) . .
O19 K4 O23 71.8(3) . .
O16 K4 O23 135.0(3) . .
O19 K4 O18 129.6(3) . .
O16 K4 O18 64.8(3) . .
O23 K4 O18 87.5(3) . .
O19 K4 O7W 128.2(11) . .
O16 K4 O7W 132.5(9) . .
O23 K4 O7W 76.4(10) . .
O18 K4 O7W 87.6(17) . .
O19 K4 O8W 75.1(3) . .
O16 K4 O8W 76.7(4) . .
O23 K4 O8W 136.6(4) . .
O18 K4 O8W 135.7(4) . .
O7W K4 O8W 104.2(18) . .
O19 K4 O6C 65.4(3) . .
O16 K4 O6C 71.1(3) . .
O23 K4 O6C 64.9(3) . .
O18 K4 O6C 64.1(3) . .
O7W K4 O6C 131.9(17) . .
O8W K4 O6C 123.4(3) . .
O19 K4 C72 149.3(3) . .
O16 K4 C72 65.5(4) . .
O23 K4 C72 100.4(3) . .
O18 K4 C72 20.5(3) . .
O7W K4 C72 75.5(15) . .
O8W K4 C72 122.1(4) . .
O6C K4 C72 84.2(3) . .
O19 K4 Pr4 38.38(19) . .
O16 K4 Pr4 108.3(3) . .
O23 K4 Pr4 39.2(2) . .
O18 K4 Pr4 99.2(2) . .
O7W K4 Pr4 114.0(8) . .
O8W K4 Pr4 113.4(3) . .
O6C K4 Pr4 43.07(19) . .
C72 K4 Pr4 119.1(2) . .
O19 K4 Pr3 98.9(2) . .
O16 K4 Pr3 37.7(2) . .
O23 K4 Pr3 99.0(2) . .
O18 K4 Pr3 38.41(18) . .
O7W K4 Pr3 125.9(17) . .
O8W K4 Pr3 113.3(3) . .
O6C K4 Pr3 42.3(2) . .
C72 K4 Pr3 52.0(2) . .
Pr4 K4 Pr3 85.40(8) . .
O19 K4 K3 97.3(2) . .
O16 K4 K3 96.9(2) . .
O23 K4 K3 44.2(2) . .
O18 K4 K3 44.42(19) . .
O7W K4 K3 86.8(17) . .
O8W K4 K3 168.9(3) . .
O6C K4 K3 45.53(18) . .
C72 K4 K3 61.4(2) . .
Pr4 K4 K3 59.61(7) . .
Pr3 K4 K3 59.35(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.282(15) .
C1 N1 1.291(17) .
C1 C8 1.541(19) .
C1O O3C 1.236(15) .
C1O O2C 1.282(16) .
C1O O1C 1.335(13) .
C1O Pr1 2.936(13) .
C1O Pr2 2.976(12) .
C2 C3 1.39(2) .
C2 C7 1.39(2) .
C2 N1 1.409(18) .
C2O O5C 1.267(16) .
C2O O4C 1.274(16) .
C2O O6C 1.340(13) .
C2O Pr3 2.942(14) .
C2O Pr4 2.960(14) .
C3 C4 1.37(2) .
C3 H3 0.9300 .
C4 C5 1.38(3) .
C4 H4 0.9300 .
C5 C6 1.37(3) .
C5 H5 0.9300 .
C6 C7 1.43(2) .
C6 H6 0.9300 .
C7 N2 1.37(2) .
C8 O2 1.251(18) .
C8 N2 1.35(2) .
C9 O3 1.220(15) .
C9 N3 1.399(19) .
C9 C16 1.481(18) .
C9 K1 3.398(12) .
C10 N3 1.356(17) .
C10 C11 1.40(2) .
C10 C15 1.43(2) .
C11 C12 1.38(2) .
C11 H11 0.9300 .
C12 C13 1.37(3) .
C12 H12 0.9300 .
C13 C14 1.36(3) .
C13 H13 0.9300 .
C14 C15 1.46(2) .
C14 H14 0.9300 .
C15 N4 1.33(2) .
C16 O4 1.294(17) .
C16 N4 1.328(18) .
C17 O5 1.272(14) .
C17 N5 1.327(15) .
C17 C24 1.496(17) .
C18 C19 1.39(2) .
C18 N5 1.390(15) .
C18 C23 1.410(19) .
C19 C20 1.39(2) .
C19 H19 0.9300 .
C20 C21 1.40(2) .
C20 H20 0.9300 .
C21 C22 1.40(2) .
C21 H21 0.9300 .
C22 C23 1.408(18) .
C22 H22 0.9300 .
C23 N6 1.368(17) .
C24 O6 1.216(15) .
C24 N6 1.336(15) .
C24 K2 3.449(12) .
C25 O8 1.279(15) .
C25 N8 1.304(15) .
C25 C32 1.508(16) .
C26 N8 1.380(17) .
C26 C31 1.398(18) .
C26 C27 1.432(17) .
C27 C28 1.383(19) .
C27 H27 0.9300 .
C28 C29 1.38(2) .
C28 H28 0.9300 .
C29 C30 1.385(17) .
C29 H29 0.9300 .
C30 C31 1.411(17) .
C30 H30 0.9300 .
C31 N7 1.417(15) .
C32 N7 1.303(16) .
C32 O7 1.303(14) .
C33 O9 1.289(15) .
C33 N9 1.305(17) .
C33 C40 1.484(18) .
C34 N9 1.375(17) .
C34 C35 1.40(2) .
C34 C39 1.43(2) .
C35 C36 1.44(3) .
C35 H35 0.9300 .
C36 C37 1.37(3) .
C36 H36 0.9300 .
C37 C38 1.37(3) .
C37 H37 0.9300 .
C38 C39 1.42(2) .
C38 H38 0.9300 .
C39 N10 1.353(19) .
C40 O10 1.297(16) .
C40 N10 1.312(16) .
C41 O12 1.261(15) .
C41 N12 1.330(17) .
C41 C48 1.484(19) .
C42 N12 1.350(18) .
C42 C47 1.44(2) .
C42 C43 1.44(2) .
C43 C44 1.35(2) .
C43 H43 0.9300 .
C44 C45 1.38(3) .
C44 H44 0.9300 .
C45 C46 1.42(3) .
C45 H45 0.9300 .
C46 C47 1.37(2) .
C46 H46 0.9300 .
C47 N11 1.38(2) .
C48 O11 1.275(16) .
C48 N11 1.314(16) .
C49 O13 1.204(18) .
C49 N13 1.40(2) .
C49 C56 1.472(18) .
C50 C51 1.38(2) .
C50 C55 1.39(2) .
C50 N13 1.43(2) .
C51 C52 1.39(3) .
C51 H51 0.9300 .
C52 C53 1.41(4) .
C52 H52 0.9300 .
C53 C54 1.40(2) .
C53 H53 0.9300 .
C54 C55 1.42(2) .
C54 H54 0.9300 .
C55 N14 1.390(18) .
C56 O14 1.289(15) .
C56 N14 1.337(16) .
C57 O15 1.294(18) .
C57 N15 1.34(2) .
C57 C64 1.47(2) .
C58 C63 1.36(3) .
C58 N15 1.43(2) .
C58 C59 1.45(3) .
C59 C60 1.47(4) .
C59 H59 0.9300 .
C60 C61 1.35(5) .
C60 H60 0.9300 .
C61 C62 1.42(3) .
C61 H61 0.9300 .
C62 C63 1.46(3) .
C62 H62 0.9300 .
C63 N16 1.40(2) .
C64 O16 1.312(18) .
C64 N16 1.360(18) .
C65 O17 1.268(15) .
C65 N17 1.337(16) .
C65 C72 1.487(18) .
C66 N17 1.358(18) .
C66 C67 1.403(19) .
C66 C71 1.41(2) .
C67 C68 1.38(2) .
C67 H67 0.9300 .
C68 C69 1.40(3) .
C68 H68 0.9300 .
C69 C70 1.33(2) .
C69 H69 0.9300 .
C70 C71 1.404(19) .
C70 H70 0.9300 .
C71 N18 1.400(16) .
C72 O18 1.284(15) .
C72 N18 1.325(17) .
C72 K4 3.439(13) .
C73 N19 1.321(16) .
C73 O19 1.327(15) .
C73 C80 1.42(2) .
C74 C75 1.381(19) .
C74 N19 1.405(18) .
C74 C79 1.41(2) .
C75 C76 1.32(2) .
C75 H75 0.9300 .
C76 C77 1.38(3) .
C76 H76 0.9300 .
C77 C78 1.35(2) .
C77 H77 0.9300 .
C78 C79 1.422(19) .
C78 H78 0.9300 .
C79 N20 1.377(17) .
C80 O20 1.290(16) .
C80 N20 1.365(17) .
C81 O21 1.282(14) .
C81 N21 1.324(15) .
C81 C88 1.486(16) .
C82 N21 1.390(16) .
C82 C87 1.41(2) .
C82 C83 1.42(2) .
C83 C84 1.41(3) .
C83 H83 0.9300 .
C84 C85 1.43(4) .
C84 H84 0.9300 .
C85 C86 1.36(3) .
C85 H85 0.9300 .
C86 C87 1.42(2) .
C86 H86 0.9300 .
C87 N22 1.382(19) .
C88 N22 1.302(16) .
C88 O22 1.302(14) .
C89 O23 1.260(16) .
C89 N23 1.334(16) .
C89 C96 1.490(19) .
C89 K3 3.389(13) .
C90 C95 1.38(2) .
C90 C91 1.40(2) .
C90 N23 1.400(19) .
C91 C92 1.40(3) .
C91 H91 0.9300 .
C92 C93 1.32(3) .
C92 H92 0.9300 .
C93 C94 1.39(3) .
C93 H93 0.9300 .
C94 C95 1.42(2) .
C94 H94 0.9300 .
C95 N24 1.392(18) .
C96 O24 1.267(15) .
C96 N24 1.327(17) .
C97 N1C 1.51(2) .
C97 H97A 0.9600 .
C97 H97B 0.9600 .
C97 H97C 0.9600 .
C98 N1C 1.41(2) .
C98 H98A 0.9600 .
C98 H98B 0.9600 .
C98 H98C 0.9600 .
C99 N1C 1.47(2) .
C99 H99A 0.9600 .
C99 H99B 0.9600 .
C99 H99C 0.9600 .
C100 N1C 1.552(17) .
C100 H10A 0.9600 .
C100 H10B 0.9600 .
C100 H10C 0.9600 .
C101 N2C 1.50(2) .
C101 H10D 0.9600 .
C101 H10E 0.9600 .
C101 H10F 0.9600 .
C102 N2C 1.498(16) .
C102 H10G 0.9600 .
C102 H10H 0.9600 .
C102 H10I 0.9600 .
C103 N2C 1.45(2) .
C103 H10J 0.9600 .
C103 H10K 0.9600 .
C103 H10L 0.9600 .
C104 N2C 1.52(2) .
C104 H10M 0.9600 .
C104 H10N 0.9600 .
C104 H10O 0.9600 .
C105 N3C 1.469(19) .
C105 H10P 0.9600 .
C105 H10Q 0.9600 .
C105 H10R 0.9600 .
C106 N3C 1.540(18) .
C106 H10S 0.9600 .
C106 H10T 0.9600 .
C106 H10U 0.9600 .
C107 N3C 1.47(2) .
C107 H10V 0.9600 .
C107 H10W 0.9600 .
C107 H10Y 0.9600 .
C108 N3C 1.478(18) .
C108 H15A 0.9600 .
C108 H15B 0.9600 .
C108 H15C 0.9600 .
C109 N4C 1.49(2) .
C109 H15D 0.9600 .
C109 H15E 0.9600 .
C109 H15F 0.9600 .
C110 N4C 1.495(19) .
C110 H11A 0.9600 .
C110 H11B 0.9600 .
C110 H11C 0.9600 .
C111 N4C 1.48(2) .
C111 H11D 0.9600 .
C111 H11E 0.9600 .
C111 H11F 0.9600 .
C112 N4C 1.43(2) .
C112 H11G 0.9600 .
C112 H11H 0.9600 .
C112 H11I 0.9600 .
C113 N5C 1.49(2) .
C113 H11J 0.9600 .
C113 H11K 0.9600 .
C113 H11L 0.9600 .
C114 N5C 1.49(2) .
C114 H11M 0.9600 .
C114 H11N 0.9600 .
C114 H11O 0.9600 .
C115 N5C 1.55(3) .
C115 H11P 0.9600 .
C115 H11Q 0.9600 .
C115 H11R 0.9600 .
C116 N5C 1.54(3) .
C116 H11S 0.9600 .
C116 H11T 0.9600 .
C116 H11U 0.9600 .
C117 N6C 1.41(2) .
C117 H11V 0.9600 .
C117 H11W 0.9600 .
C117 H11Y 0.9600 .
C118 N6C 1.54(2) .
C118 H15G 0.9600 .
C118 H15H 0.9600 .
C118 H15I 0.9600 .
C119 N6C 1.41(3) .
C119 H15J 0.9600 .
C119 H15K 0.9600 .
C119 H15L 0.9600 .
C120 N6C 1.49(2) .
C120 H12A 0.9600 .
C120 H12B 0.9600 .
C120 H12C 0.9600 .
C121 N7C 1.48(3) .
C121 H12D 0.9600 .
C121 H12E 0.9600 .
C121 H12F 0.9600 .
C122 N7C 1.49(3) .
C122 H12G 0.9600 .
C122 H12H 0.9600 .
C122 H12I 0.9600 .
C123 N7C 1.46(4) .
C123 H12J 0.9600 .
C123 H12K 0.9600 .
C123 H12L 0.9600 .
C124 N7C 1.51(3) .
C124 H12M 0.9600 .
C124 H12N 0.9600 .
C124 H12O 0.9600 .
C125 N8C 1.49(3) .
C125 H12P 0.9600 .
C125 H12Q 0.9600 .
C125 H12R 0.9600 .
C126 N8C 1.49(3) .
C126 H12S 0.9600 .
C126 H12T 0.9600 .
C126 H12U 0.9600 .
C127 N8C 1.47(4) .
C127 H12V 0.9600 .
C127 H12W 0.9600 .
C127 H12Y 0.9600 .
C128 N8C 1.45(3) .
C128 H15M 0.9600 .
C128 H15N 0.9600 .
C128 H15O 0.9600 .
C129 N9C 1.635(16) .
C129 K1 3.46(2) 1_545
C129 H15P 0.9600 .
C129 H15Q 0.9600 .
C129 H15R 0.9600 .
C130 N9C 1.51(3) .
C130 H13A 0.9600 .
C130 H13B 0.9600 .
C130 H13C 0.9600 .
C131 N9C 1.497(19) .
C131 H13D 0.9600 .
C131 H13E 0.9600 .
C131 H13F 0.9600 .
C132 N9C 1.460(18) .
C132 H13G 0.9600 .
C132 H13H 0.9600 .
C132 H13I 0.9600 .
C133 N10C 1.46(2) .
C133 H13J 0.9600 .
C133 H13K 0.9600 .
C133 H13L 0.9600 .
C134 N10C 1.37(3) .
C134 H13M 0.9600 .
C134 H13N 0.9600 .
C134 H13O 0.9600 .
C135 N10C 1.46(3) .
C135 H13P 0.9600 .
C135 H13Q 0.9600 .
C135 H13R 0.9600 .
C136 N10C 1.51(2) .
C136 H13S 0.9600 .
C136 H13T 0.9600 .
C136 H13U 0.9600 .
C137 N11C 1.497(19) .
C137 H23J 0.9600 .
C137 H23K 0.9600 .
C137 H23L 0.9600 .
C138 N11C 1.479(17) .
C138 H23M 0.9600 .
C138 H23N 0.9600 .
C138 H23O 0.9600 .
C139 N11C 1.47(2) .
C139 H23P 0.9600 .
C139 H23Q 0.9600 .
C139 H23R 0.9600 .
C140 N11C 1.50(2) .
C140 H14A 0.9600 .
C140 H14B 0.9600 .
C140 H14C 0.9600 .
C141 N12C 1.480(19) .
C141 H14D 0.9600 .
C141 H14E 0.9600 .
C141 H14F 0.9600 .
C142 N12C 1.474(17) .
C142 H14G 0.9600 .
C142 H14H 0.9600 .
C142 H14I 0.9600 .
C143 N12C 1.48(2) .
C143 H14J 0.9600 .
C143 H14K 0.9600 .
C143 H14L 0.9600 .
C144 N12C 1.509(19) .
C144 H14M 0.9600 .
C144 H14N 0.9600 .
C144 H14O 0.9600 .
O1 Pr1 2.446(9) .
O1 K1 2.756(9) .
O1C Pr2 2.598(9) .
O1C Pr1 2.611(9) .
O1C K2 2.997(9) .
O1C K1 3.010(8) .
O2 Pr1 2.454(10) .
O2C Pr2 2.481(9) .
O3 Pr1 2.457(9) .
O3 K1 2.741(10) .
O3 K2 2.743(10) .
O3C Pr1 2.527(9) .
O4 Pr1 2.432(10) .
O4C Pr4 2.447(9) .
O5 Pr2 2.429(9) .
O5C Pr3 2.442(9) .
O6 Pr2 2.468(7) .
O6 K1 2.781(10) .
O6 K2 2.849(9) .
O6C Pr4 2.635(9) .
O6C Pr3 2.638(9) .
O6C K3 2.843(9) .
O6C K4 2.870(9) .
O7 Pr2 2.428(8) .
O7 K1 2.687(9) .
O8 Pr2 2.441(8) .
O9 Pr2 2.449(9) .
O9 K2 2.714(9) .
O10 Pr2 2.458(9) .
O11 Pr1 2.424(9) .
O12 Pr1 2.455(9) .
O12 K2 2.700(9) .
O13 Pr3 2.479(9) .
O14 Pr3 2.437(9) .
O14 K3 2.642(9) .
O15 Pr3 2.423(10) .
O16 Pr3 2.434(9) .
O16 K4 2.658(13) .
O17 Pr3 2.426(8) .
O18 Pr3 2.451(8) .
O18 K4 2.778(10) .
O18 K3 2.788(9) .
O19 Pr4 2.427(8) .
O19 K4 2.629(10) .
O20 Pr4 2.443(9) .
O21 Pr4 2.465(8) .
O21 K3 2.709(9) .
O22 Pr4 2.428(8) .
O23 Pr4 2.452(9) .
O23 K4 2.720(10) .
O23 K3 2.780(10) .
O24 Pr4 2.432(10) .
O1W K1 2.825(17) .
O2W K1 2.854(10) .
O3W K2 2.681(10) .
O4W K2 2.833(10) .
O5W K3 2.58(5) .
O6W K3 2.848(10) .
O7W K4 2.81(4) .
O8W K4 2.857(12) .
O25W O26W 1.12(12) 4_576
O26W O25W 1.12(12) 4_575
Pr1 K1 3.929(3) .
Pr1 K2 3.942(3) .
Pr2 K1 3.927(3) .
Pr2 K2 3.967(3) .
Pr3 K3 3.911(3) .
Pr3 K4 3.917(4) .
Pr4 K4 3.857(4) .
Pr4 K3 3.899(3) .
K1 C129 3.46(2) 1_565
K1 K2 4.019(4) .
K3 K4 3.983(5) .
