#------------------------------------------------------------------------------
#$Date: 2017-11-17 10:42:25 +0200 (Fri, 17 Nov 2017) $
#$Revision: 203266 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/80/1548083.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_1548083
loop_
_publ_author_name
'Sebastian D. Pike'
'Edward R. White'
'Milo S. P. Shaffer'
'Charlotte K. Williams'
_publ_section_title
;
 Simple phosphinate ligands access zinc clusters identified in the
 synthesis of zinc oxide nanoparticles
;
_journal_name_full               'Nature Communications'
_journal_page_first              13008
_journal_paper_doi               10.1038/ncomms13008
_journal_volume                  7
_journal_year                    2016
_chemical_absolute_configuration .
_chemical_compound_source        'Lab 312, RCS1, Imperial Collegel London'
_chemical_formula_moiety         'C124 H122 B3 O28 P9 Zn6'
_chemical_formula_sum            'C124 H122 B3 O28 P9 Zn6'
_chemical_formula_weight         2763.78
_chemical_melting_point          .
_chemical_name_systematic        Zn6B3O6(DPPA)9
_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   difmap
_atom_sites_solution_primary     other
_audit_creation_date             2015-09-14
_audit_creation_method           CRYSTALS_ver_14.61
_cell_angle_alpha                100.3971(16)
_cell_angle_beta                 98.3638(16)
_cell_angle_gamma                98.8290(15)
_cell_formula_units_Z            4
_cell_length_a                   18.9696(3)
_cell_length_b                   19.3442(3)
_cell_length_c                   35.8523(7)
_cell_measurement_reflns_used    32176
_cell_measurement_temperature    173
_cell_measurement_theta_max      74
_cell_measurement_theta_min      2
_cell_volume                     12582.2(4)
_computing_cell_refinement       'CrysAlisPro, (Agilent, 2011)'
_computing_data_collection       'SuperNova, (Oxford Diffraction, 2010)'
_computing_data_reduction        'CrysAlisPro, (Agilent, 2011)'
_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    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      173
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Oxford Diffraction SuperNova'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.025
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            69184
_diffrn_reflns_theta_full        66.601
_diffrn_reflns_theta_max         66.601
_diffrn_reflns_theta_min         2.363
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.941
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.66
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlisPro, (Agilent, 2011)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5680
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.57
_refine_diff_density_min         -1.13
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9889
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3107
_refine_ls_number_reflns         43624
_refine_ls_number_restraints     884
_refine_ls_R_factor_all          0.0451
_refine_ls_R_factor_gt           0.0389
_refine_ls_shift/su_max          0.0290233
_refine_ls_shift/su_mean         0.0006037
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.05P)² +14.88P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1054
_refine_ls_wR_factor_gt          0.1006
_refine_ls_wR_factor_ref         0.1053
_reflns_limit_h_max              22
_reflns_limit_h_min              -22
_reflns_limit_k_max              22
_reflns_limit_k_min              -23
_reflns_limit_l_max              42
_reflns_limit_l_min              0
_reflns_number_gt                37810
_reflns_number_total             43827
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   1.94
_oxford_diffrn_Wilson_scale      0.86
_oxford_refine_ls_r_factor_ref   0.0451
_oxford_refine_ls_scale          1.1410(15)
_oxford_reflns_number_all        43626
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_oxford_structure_analysis_title
'xcalibur in W:\Seb Pike\SC X-ra At 17: 9 on '
_cod_data_source_file            ncomms13008-s6.cif
_cod_data_source_block           4A
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'Other' changed to 'other'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_cell_volume        12582.2(2)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               1548083
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
_atom_site_attached_hydrogens
C1 C 0.70644(16) 1.12452(16) 0.48116(9) 0.0298 1.0000 Uani . . . . . .
C2 C 0.72162(19) 1.17944(18) 0.46202(11) 0.0413 1.0000 Uani . . . . . .
C3 C 0.7398(2) 1.2499(2) 0.48247(15) 0.0569 1.0000 Uani . . . . . .
C4 C 0.7416(3) 1.2657(2) 0.52117(16) 0.0735 1.0000 Uani . . . . . .
C5 C 0.7257(4) 1.2117(3) 0.54043(14) 0.0810 1.0000 Uani . . . . . .
C6 C 0.7083(3) 1.1409(2) 0.52046(11) 0.0575 1.0000 Uani . . . . . .
C7 C 0.58424(16) 1.00972(16) 0.44951(8) 0.0284 1.0000 Uani . . . . . .
C8 C 0.55081(18) 0.94860(19) 0.45942(10) 0.0393 1.0000 Uani . . . . . .
C9 C 0.4758(2) 0.9326(2) 0.45433(13) 0.0514 1.0000 Uani . . . . . .
C10 C 0.4343(2) 0.9780(2) 0.43994(12) 0.0523 1.0000 Uani . . . . . .
C11 C 0.4670(2) 1.0392(2) 0.43045(12) 0.0504 1.0000 Uani . . . . . .
C12 C 0.54135(19) 1.0545(2) 0.43483(10) 0.0409 1.0000 Uani . . . . . .
C13 C 0.96209(15) 0.87247(16) 0.53054(8) 0.0263 1.0000 Uani . . . . . .
C14 C 1.01003(19) 0.8265(2) 0.53604(14) 0.0525 1.0000 Uani . . . . . .
C15 C 1.0836(2) 0.8525(2) 0.54591(16) 0.0658 1.0000 Uani . . . . . .
C16 C 1.11039(18) 0.9237(2) 0.54987(12) 0.0493 1.0000 Uani . . . . . .
C17 C 1.0637(2) 0.9700(2) 0.54464(13) 0.0512 1.0000 Uani . . . . . .
C18 C 0.98963(18) 0.94459(18) 0.53532(11) 0.0416 1.0000 Uani . . . . . .
C19 C 0.82317(15) 0.84753(16) 0.55756(8) 0.0281 1.0000 Uani . . . . . .
C20 C 0.82086(19) 0.79572(19) 0.57953(10) 0.0396 1.0000 Uani . . . . . .
C21 C 0.7871(2) 0.8023(2) 0.61160(11) 0.0552 1.0000 Uani . . . . . .
C22 C 0.7557(2) 0.8605(3) 0.62167(11) 0.0584 1.0000 Uani . . . . . .
C23 C 0.7564(2) 0.9123(3) 0.59998(12) 0.0575 1.0000 Uani . . . . . .
C24 C 0.79082(19) 0.9062(2) 0.56787(10) 0.0398 1.0000 Uani . . . . . .
C25 C 0.57543(17) 0.74703(16) 0.50767(9) 0.0304 1.0000 Uani . . . . . .
C26 C 0.5974(2) 0.74542(19) 0.54602(10) 0.0394 1.0000 Uani . . . . . .
C27 C 0.5482(3) 0.7518(2) 0.57138(12) 0.0562 1.0000 Uani . . . . . .
C28 C 0.4788(3) 0.7599(2) 0.55841(15) 0.0644 1.0000 Uani . . . . . .
C29 C 0.4576(2) 0.7626(2) 0.52084(16) 0.0639 1.0000 Uani . . . . . .
C30 C 0.50548(19) 0.7562(2) 0.49508(12) 0.0449 1.0000 Uani . . . . . .
C31 C 0.59674(16) 0.70128(16) 0.42842(8) 0.0284 1.0000 Uani . . . . . .
C32 C 0.5816(2) 0.62728(18) 0.42001(10) 0.0409 1.0000 Uani . . . . . .
C33 C 0.5536(2) 0.5903(2) 0.38271(11) 0.0530 1.0000 Uani . . . . . .
C34 C 0.5405(2) 0.6264(2) 0.35381(11) 0.0538 1.0000 Uani . . . . . .
C35 C 0.5546(3) 0.7000(2) 0.36168(11) 0.0563 1.0000 Uani . . . . . .
C36 C 0.5820(2) 0.73762(19) 0.39892(10) 0.0421 1.0000 Uani . . . . . .
C37 C 0.70570(19) 0.47314(16) 0.46981(10) 0.0357 1.0000 Uani . . . . . .
C38 C 0.6487(2) 0.4660(2) 0.43953(14) 0.0571 1.0000 Uani . . . . . .
C39 C 0.5782(3) 0.4403(3) 0.44282(18) 0.0758 1.0000 Uani . . . . . .
C40 C 0.5647(3) 0.4209(3) 0.47598(18) 0.0756 1.0000 Uani . . . . . .
C41 C 0.6210(3) 0.4249(3) 0.50626(14) 0.0775 1.0000 Uani . . . . . .
C42 C 0.6916(2) 0.4508(2) 0.50310(12) 0.0558 1.0000 Uani . . . . . .
C43 C 0.85957(18) 0.46847(17) 0.48857(9) 0.0323 1.0000 Uani . . . . . .
C44 C 0.9064(2) 0.4994(2) 0.52285(11) 0.0557 1.0000 Uani . . . . . .
C45 C 0.9572(3) 0.4616(3) 0.53819(13) 0.0743 1.0000 Uani . . . . . .
C46 C 0.9596(3) 0.3946(3) 0.51999(14) 0.0670 1.0000 Uani . . . . . .
C47 C 0.9146(2) 0.3639(2) 0.48553(14) 0.0577 1.0000 Uani . . . . . .
C48 C 0.8649(2) 0.40087(19) 0.46941(11) 0.0428 1.0000 Uani . . . . . .
C49 C 0.72041(15) 0.43376(16) 0.28036(9) 0.0288 1.0000 Uani . . . . . .
C50 C 0.76453(19) 0.39716(19) 0.30085(11) 0.0411 1.0000 Uani . . . . . .
C51 C 0.7985(2) 0.3471(2) 0.28084(14) 0.0551 1.0000 Uani . . . . . .
C52 C 0.7878(2) 0.3336(2) 0.24131(13) 0.0541 1.0000 Uani . . . . . .
C53 C 0.7443(2) 0.3695(2) 0.22079(11) 0.0469 1.0000 Uani . . . . . .
C54 C 0.71092(18) 0.41966(18) 0.24028(10) 0.0378 1.0000 Uani . . . . . .
C55 C 0.58067(15) 0.45692(15) 0.29680(8) 0.0260 1.0000 Uani . . . . . .
C56 C 0.53074(17) 0.46423(18) 0.26604(9) 0.0354 1.0000 Uani . . . . . .
C57 C 0.45891(18) 0.4300(2) 0.26041(11) 0.0437 1.0000 Uani . . . . . .
C58 C 0.43683(18) 0.3881(2) 0.28536(11) 0.0431 1.0000 Uani . . . . . .
C59 C 0.48675(19) 0.3804(2) 0.31602(11) 0.0453 1.0000 Uani . . . . . .
C60 C 0.55793(18) 0.41464(18) 0.32180(10) 0.0361 1.0000 Uani . . . . . .
C61 C 0.98171(16) 0.57851(16) 0.32306(9) 0.0308 1.0000 Uani . . . . . .
C62 C 1.0341(2) 0.5736(3) 0.35308(12) 0.0572 1.0000 Uani . . . . . .
C63 C 0.9932(2) 0.5589(2) 0.28591(11) 0.0492 1.0000 Uani . . . . . .
C64 C 1.0975(2) 0.5498(3) 0.34594(14) 0.0669 1.0000 Uani . . . . . .
C65 C 1.0568(2) 0.5352(3) 0.27900(13) 0.0620 1.0000 Uani . . . . . .
C66 C 1.1078(2) 0.5302(2) 0.30864(14) 0.0596 1.0000 Uani . . . . . .
C67 C 0.9418(2) 0.7175(2) 0.39845(11) 0.0496 1.0000 Uani . . . . . .
C68 C 0.92669(16) 0.70135(17) 0.35855(9) 0.0308 1.0000 Uani . . . . . .
C69 C 0.92983(19) 0.75651(19) 0.33873(12) 0.0445 1.0000 Uani . . . . . .
C70 C 0.9477(2) 0.8272(2) 0.35872(17) 0.0676 1.0000 Uani . . . . . .
C71 C 0.9620(3) 0.8425(3) 0.3982(2) 0.0832 1.0000 Uani . . . . . .
C72 C 0.9597(3) 0.7885(3) 0.41814(15) 0.0777 1.0000 Uani . . . . . .
C73 C 0.76474(19) 0.65748(17) 0.12715(9) 0.0343 1.0000 Uani . . . . . .
C74 C 0.7371(2) 0.64749(19) 0.08813(9) 0.0433 1.0000 Uani . . . . . .
C75 C 0.6714(2) 0.66704(19) 0.07617(9) 0.0445 1.0000 Uani . . . . . .
C76 C 0.6326(2) 0.69554(18) 0.10297(9) 0.0392 1.0000 Uani . . . . . .
C77 C 0.66044(17) 0.70561(17) 0.14214(9) 0.0316 1.0000 Uani . . . . . .
C78 C 0.72658(16) 0.68686(15) 0.15449(8) 0.0265 1.0000 Uani . . . . . .
C79 C 0.85719(16) 0.74341(16) 0.21162(8) 0.0284 1.0000 Uani . . . . . .
C80 C 0.90962(19) 0.7115(2) 0.22916(10) 0.0403 1.0000 Uani . . . . . .
C81 C 0.9826(2) 0.7426(2) 0.23448(12) 0.0522 1.0000 Uani . . . . . .
C82 C 1.00332(19) 0.8046(2) 0.22200(12) 0.0506 1.0000 Uani . . . . . .
C83 C 0.9516(2) 0.8366(2) 0.20448(11) 0.0474 1.0000 Uani . . . . . .
C84 C 0.87875(19) 0.80675(19) 0.19934(10) 0.0398 1.0000 Uani . . . . . .
C85 C 0.91601(17) 0.98720(16) 0.31994(9) 0.0307 1.0000 Uani . . . . . .
C86 C 0.9566(2) 1.0327(2) 0.35297(11) 0.0511 1.0000 Uani . . . . . .
C87 C 1.0314(2) 1.0505(3) 0.35643(13) 0.0691 1.0000 Uani . . . . . .
C88 C 1.0652(2) 1.0237(3) 0.32784(13) 0.0596 1.0000 Uani . . . . . .
C89 C 1.0261(2) 0.9792(3) 0.29504(12) 0.0579 1.0000 Uani . . . . . .
C90 C 0.95174(19) 0.9604(2) 0.29114(10) 0.0465 1.0000 Uani . . . . . .
C91 C 0.79070(17) 1.02969(19) 0.28563(11) 0.0396 1.0000 Uani . . . . . .
C92 C 0.77635(19) 1.0116(2) 0.24548(12) 0.0500 1.0000 Uani . . . . . .
C93 C 0.7613(2) 1.0628(3) 0.22437(17) 0.0743 1.0000 Uani . . . . . .
C94 C 0.7606(3) 1.1317(4) 0.2437(3) 0.0967 1.0000 Uani . . . . . .
C95 C 0.7737(3) 1.1492(3) 0.2828(3) 0.0947 1.0000 Uani . . . . . .
C96 C 0.7892(2) 1.0990(2) 0.30420(17) 0.0639 1.0000 Uani . . . . . .
C97 C 0.59526(17) 0.9183(2) 0.26045(10) 0.0391 1.0000 Uani . . . . . .
C98 C 0.58553(19) 0.9868(2) 0.26498(12) 0.0466 1.0000 Uani . . . . . .
C99 C 0.5808(2) 1.0207(2) 0.23445(14) 0.0559 1.0000 Uani . . . . . .
C100 C 0.5852(2) 0.9839(3) 0.19806(14) 0.0646 1.0000 Uani . . . . . .
C101 C 0.5959(2) 0.9137(3) 0.19304(13) 0.0618 1.0000 Uani . . . . . .
C102 C 0.6015(2) 0.8807(2) 0.22428(11) 0.0478 1.0000 Uani . . . . . .
C103 C 0.50576(17) 0.84260(17) 0.30599(9) 0.0327 1.0000 Uani . . . . . .
C104 C 0.45898(18) 0.79562(19) 0.27549(11) 0.0412 1.0000 Uani . . . . . .
C105 C 0.3874(2) 0.7727(2) 0.27838(13) 0.0521 1.0000 Uani . . . . . .
C106 C 0.3625(2) 0.7969(2) 0.31149(14) 0.0562 1.0000 Uani . . . . . .
C107 C 0.4086(2) 0.8426(2) 0.34179(13) 0.0563 1.0000 Uani . . . . . .
C108 C 0.4808(2) 0.8667(2) 0.33948(11) 0.0459 1.0000 Uani . . . . . .
C109 C 0.31037(18) 0.50929(16) 0.03371(9) 0.0321 1.0000 Uani . . . . . .
C110 C 0.3398(2) 0.5737(2) 0.05904(12) 0.0561 1.0000 Uani . . . . . .
C111 C 0.4139(3) 0.5966(3) 0.06833(14) 0.0743 1.0000 Uani . . . . . .
C112 C 0.4595(3) 0.5560(3) 0.05328(15) 0.0685 1.0000 Uani . . . . . .
C113 C 0.4322(2) 0.4915(2) 0.02885(15) 0.0621 1.0000 Uani . . . . . .
C114 C 0.3574(2) 0.46853(19) 0.01896(11) 0.0439 1.0000 Uani . . . . . .
C115 C 0.1096(3) 0.5469(3) -0.00322(16) 0.0809 1.0000 Uani . . . . . .
C116 C 0.17175(19) 0.52295(17) -0.00900(9) 0.0352 1.0000 Uani . . . . . .
C117 C 0.1994(3) 0.5334(2) -0.04169(10) 0.0517 1.0000 Uani . . . . . .
C118 C 0.1640(3) 0.5667(2) -0.06824(11) 0.0624 1.0000 Uani . . . . . .
C119 C 0.1028(3) 0.5896(3) -0.06224(14) 0.0764 1.0000 Uani . . . . . .
C120 C 0.0744(3) 0.5802(4) -0.0303(2) 0.1095 1.0000 Uani . . . . . .
C121 C 0.4967(2) 0.2916(3) 0.01273(13) 0.0708 1.0000 Uani . . . . . .
C122 C 0.5525(3) 0.2866(4) -0.00841(16) 0.0976 1.0000 Uani . . . . . .
C123 C 0.5434(2) 0.2340(3) -0.04085(13) 0.0634 1.0000 Uani . . . . . .
C124 C 0.4795(2) 0.1893(2) -0.05313(12) 0.0547 1.0000 Uani . . . . . .
C125 C 0.4237(2) 0.1930(2) -0.03198(11) 0.0471 1.0000 Uani . . . . . .
C126 C 0.43312(16) 0.24340(16) 0.00166(8) 0.0289 1.0000 Uani . . . . . .
C127 C 0.40198(15) 0.28667(16) 0.07838(8) 0.0264 1.0000 Uani . . . . . .
C128 C 0.4372(2) 0.2474(2) 0.10140(10) 0.0445 1.0000 Uani . . . . . .
C129 C 0.4670(3) 0.2780(2) 0.13964(12) 0.0619 1.0000 Uani . . . . . .
C130 C 0.4608(3) 0.3465(3) 0.15477(11) 0.0614 1.0000 Uani . . . . . .
C131 C 0.4255(2) 0.3853(2) 0.13232(12) 0.0582 1.0000 Uani . . . . . .
C132 C 0.39689(19) 0.35611(18) 0.09406(10) 0.0400 1.0000 Uani . . . . . .
C133 C 0.18579(15) 0.12520(16) -0.05105(8) 0.0281 1.0000 Uani . . . . . .
C134 C 0.21117(18) 0.06084(18) -0.05558(9) 0.0362 1.0000 Uani . . . . . .
C135 C 0.2490(2) 0.0420(2) -0.08512(11) 0.0472 1.0000 Uani . . . . . .
C136 C 0.2616(2) 0.0872(2) -0.11014(11) 0.0538 1.0000 Uani . . . . . .
C137 C 0.2359(2) 0.1506(2) -0.10615(10) 0.0498 1.0000 Uani . . . . . .
C138 C 0.19812(18) 0.17000(19) -0.07664(10) 0.0388 1.0000 Uani . . . . . .
C139 C 0.04242(16) 0.11725(17) -0.03034(9) 0.0293 1.0000 Uani . . . . . .
C140 C 0.01406(18) 0.04528(19) -0.03719(10) 0.0392 1.0000 Uani . . . . . .
C141 C -0.05945(19) 0.0200(2) -0.05015(11) 0.0472 1.0000 Uani . . . . . .
C142 C -0.10428(19) 0.0663(3) -0.05660(13) 0.0590 1.0000 Uani . . . . . .
C143 C -0.0772(2) 0.1382(3) -0.0503(2) 0.0905 1.0000 Uani . . . . . .
C144 C -0.0041(2) 0.1636(2) -0.03708(17) 0.0684 1.0000 Uani . . . . . .
C145 C 0.29439(17) -0.12160(16) 0.04372(9) 0.0325 1.0000 Uani . . . . . .
C146 C 0.2707(2) -0.16740(18) 0.06657(12) 0.0445 1.0000 Uani . . . . . .
C147 C 0.2478(2) -0.2402(2) 0.05130(16) 0.0607 1.0000 Uani . . . . . .
C148 C 0.2499(3) -0.2671(2) 0.01413(17) 0.0803 1.0000 Uani . . . . . .
C149 C 0.2761(4) -0.2230(3) -0.00826(15) 0.0983 1.0000 Uani . . . . . .
C150 C 0.2980(3) -0.1497(2) 0.00589(12) 0.0734 1.0000 Uani . . . . . .
C151 C 0.41323(17) 0.00207(16) 0.06210(9) 0.0316 1.0000 Uani . . . . . .
C152 C 0.4659(2) -0.0207(2) 0.08594(12) 0.0470 1.0000 Uani . . . . . .
C153 C 0.5392(2) 0.0029(3) 0.08566(14) 0.0591 1.0000 Uani . . . . . .
C154 C 0.5597(2) 0.0487(2) 0.06256(14) 0.0556 1.0000 Uani . . . . . .
C155 C 0.5084(2) 0.0717(2) 0.03921(14) 0.0542 1.0000 Uani . . . . . .
C156 C 0.43563(19) 0.04796(19) 0.03884(11) 0.0425 1.0000 Uani . . . . . .
C157 C 0.39165(15) 0.09695(16) 0.25959(8) 0.0267 1.0000 Uani . . . . . .
C158 C 0.39847(17) 0.02560(18) 0.25434(9) 0.0337 1.0000 Uani . . . . . .
C159 C 0.4093(2) -0.0071(2) 0.28559(10) 0.0427 1.0000 Uani . . . . . .
C160 C 0.4139(2) 0.0314(2) 0.32208(11) 0.0483 1.0000 Uani . . . . . .
C161 C 0.4061(2) 0.1024(2) 0.32792(10) 0.0527 1.0000 Uani . . . . . .
C162 C 0.3950(2) 0.13536(19) 0.29680(10) 0.0420 1.0000 Uani . . . . . .
C163 C 0.47136(15) 0.16772(16) 0.21045(8) 0.0262 1.0000 Uani . . . . . .
C164 C 0.49652(18) 0.12925(18) 0.17977(10) 0.0384 1.0000 Uani . . . . . .
C165 C 0.5657(2) 0.1513(2) 0.17327(13) 0.0505 1.0000 Uani . . . . . .
C166 C 0.61029(19) 0.2105(2) 0.19709(12) 0.0472 1.0000 Uani . . . . . .
C167 C 0.58655(18) 0.2486(2) 0.22730(11) 0.0446 1.0000 Uani . . . . . .
C168 C 0.51703(17) 0.22775(18) 0.23410(9) 0.0351 1.0000 Uani . . . . . .
C169 C 0.06169(15) 0.04184(15) 0.18266(8) 0.0261 1.0000 Uani . . . . . .
C170 C 0.02206(17) -0.00130(18) 0.14874(9) 0.0348 1.0000 Uani . . . . . .
C171 C -0.05290(18) -0.0165(2) 0.14322(11) 0.0449 1.0000 Uani . . . . . .
C172 C -0.08857(18) 0.0099(2) 0.17194(11) 0.0482 1.0000 Uani . . . . . .
C173 C 0.02524(18) 0.0683(2) 0.21160(10) 0.0441 1.0000 Uani . . . . . .
C174 C -0.05016(19) 0.0514(2) 0.20606(12) 0.0553 1.0000 Uani . . . . . .
C175 C 0.18879(15) 0.00165(17) 0.21875(9) 0.0309 1.0000 Uani . . . . . .
C176 C 0.1937(2) -0.06701(19) 0.20071(13) 0.0483 1.0000 Uani . . . . . .
C177 C 0.2132(2) -0.1151(2) 0.22342(19) 0.0688 1.0000 Uani . . . . . .
C178 C 0.2275(2) -0.0959(3) 0.26260(18) 0.0740 1.0000 Uani . . . . . .
C179 C 0.2232(2) -0.0285(3) 0.28036(14) 0.0631 1.0000 Uani . . . . . .
C180 C 0.20422(18) 0.0208(2) 0.25899(11) 0.0429 1.0000 Uani . . . . . .
C181 C 0.11326(16) 0.29838(17) 0.28684(8) 0.0290 1.0000 Uani . . . . . .
C182 C 0.06293(18) 0.3345(2) 0.27040(10) 0.0416 1.0000 Uani . . . . . .
C183 C -0.0105(2) 0.3060(3) 0.26411(12) 0.0566 1.0000 Uani . . . . . .
C184 C -0.0342(2) 0.2426(3) 0.27416(12) 0.0560 1.0000 Uani . . . . . .
C185 C 0.0151(2) 0.2058(2) 0.29059(12) 0.0514 1.0000 Uani . . . . . .
C186 C 0.08842(19) 0.23359(19) 0.29666(10) 0.0403 1.0000 Uani . . . . . .
C187 C 0.23917(16) 0.36192(15) 0.34642(8) 0.0251 1.0000 Uani . . . . . .
C188 C 0.31060(18) 0.36178(19) 0.36177(9) 0.0364 1.0000 Uani . . . . . .
C189 C 0.3344(2) 0.3783(2) 0.40135(10) 0.0454 1.0000 Uani . . . . . .
C190 C 0.2874(2) 0.3942(2) 0.42574(9) 0.0478 1.0000 Uani . . . . . .
C191 C 0.2175(2) 0.3955(2) 0.41111(10) 0.0534 1.0000 Uani . . . . . .
C192 C 0.1923(2) 0.3798(2) 0.37140(10) 0.0438 1.0000 Uani . . . . . .
C193 C 0.05560(16) 0.31750(16) 0.13562(10) 0.0313 1.0000 Uani . . . . . .
C194 C 0.0501(2) 0.2657(2) 0.15819(14) 0.0551 1.0000 Uani . . . . . .
C195 C 0.0318(3) 0.1942(2) 0.1406(2) 0.0865 1.0000 Uani . . . . . .
C196 C 0.0192(3) 0.1737(3) 0.1014(2) 0.0956 1.0000 Uani . . . . . .
C197 C 0.0246(3) 0.2242(3) 0.07862(18) 0.0853 1.0000 Uani . . . . . .
C198 C 0.0423(2) 0.2970(2) 0.09588(12) 0.0495 1.0000 Uani . . . . . .
C199 C 0.00919(15) 0.45195(16) 0.16557(8) 0.0259 1.0000 Uani . . . . . .
C200 C -0.0509(2) 0.4176(2) 0.17570(14) 0.0566 1.0000 Uani . . . . . .
C201 C -0.1071(2) 0.4544(3) 0.18312(16) 0.0687 1.0000 Uani . . . . . .
C202 C -0.1037(2) 0.5229(2) 0.18036(12) 0.0502 1.0000 Uani . . . . . .
C203 C -0.0437(3) 0.5573(2) 0.16983(16) 0.0657 1.0000 Uani . . . . . .
C204 C 0.0130(2) 0.5219(2) 0.16224(14) 0.0558 1.0000 Uani . . . . . .
C205 C 0.24917(16) 0.58754(16) 0.19799(10) 0.0331 1.0000 Uani . . . . . .
C206 C 0.2247(2) 0.6249(2) 0.17052(14) 0.0521 1.0000 Uani . . . . . .
C207 C 0.1831(2) 0.6764(2) 0.1798(2) 0.0801 1.0000 Uani . . . . . .
C208 C 0.1666(3) 0.6902(2) 0.2159(3) 0.0974 1.0000 Uani . . . . . .
C209 C 0.1901(3) 0.6533(3) 0.2432(2) 0.0889 1.0000 Uani . . . . . .
C210 C 0.2319(2) 0.6018(2) 0.23440(14) 0.0567 1.0000 Uani . . . . . .
C211 C 0.39743(15) 0.56931(15) 0.19721(9) 0.0256 1.0000 Uani . . . . . .
C212 C 0.43445(18) 0.57987(19) 0.16734(10) 0.0384 1.0000 Uani . . . . . .
C213 C 0.5056(2) 0.6155(2) 0.17536(12) 0.0492 1.0000 Uani . . . . . .
C214 C 0.54051(18) 0.64175(19) 0.21288(12) 0.0449 1.0000 Uani . . . . . .
C215 C 0.5037(2) 0.6325(2) 0.24246(11) 0.0487 1.0000 Uani . . . . . .
C216 C 0.43315(18) 0.59581(19) 0.23484(10) 0.0395 1.0000 Uani . . . . . .
B1 B 0.75251(18) 0.82224(18) 0.39386(9) 0.0254 1.0000 Uani . . . . . .
B2 B 0.76644(17) 0.70216(17) 0.39780(9) 0.0218 1.0000 Uani . . . . . .
B3 B 0.75597(18) 0.73709(17) 0.33685(9) 0.0247 1.0000 Uani . . . . . .
B4 B 0.22700(17) 0.30561(17) 0.10234(9) 0.0227 1.0000 Uani . . . . . .
B5 B 0.23976(17) 0.28281(17) 0.16640(9) 0.0240 1.0000 Uani . . . . . .
B6 B 0.25249(17) 0.19270(17) 0.11351(9) 0.0237 1.0000 Uani . . . . . .
O1 O 0.70246(11) 1.03123(11) 0.41608(6) 0.0294 1.0000 Uani . . . . . .
O2 O 0.71548(11) 0.98701(10) 0.48028(6) 0.0272 1.0000 Uani . . . . . .
O3 O 0.83732(11) 0.88652(11) 0.49070(6) 0.0277 1.0000 Uani . . . . . .
O4 O 0.85968(11) 0.75994(11) 0.49866(6) 0.0292 1.0000 Uani . . . . . .
O5 O 0.66693(11) 0.82498(11) 0.47575(6) 0.0312 1.0000 Uani . . . . . .
O6 O 0.69693(11) 0.70558(11) 0.49060(6) 0.0286 1.0000 Uani . . . . . .
O7 O 0.80936(12) 0.59148(11) 0.48938(6) 0.0292 1.0000 Uani . . . . . .
O8 O 0.80048(13) 0.50486(11) 0.42420(6) 0.0331 1.0000 Uani . . . . . .
O9 O 0.70236(11) 0.51430(11) 0.34711(6) 0.0292 1.0000 Uani . . . . . .
O10 O 0.67871(11) 0.56045(11) 0.28334(6) 0.0291 1.0000 Uani . . . . . .
O11 O 0.87025(11) 0.56632(11) 0.36032(6) 0.0316 1.0000 Uani . . . . . .
O12 O 0.85283(11) 0.60528(12) 0.29480(6) 0.0315 1.0000 Uani . . . . . .
O13 O 0.75605(11) 0.63630(11) 0.22036(5) 0.0280 1.0000 Uani . . . . . .
O14 O 0.72214(11) 0.76092(11) 0.22290(5) 0.0279 1.0000 Uani . . . . . .
O15 O 0.79294(12) 0.89272(11) 0.28887(6) 0.0355 1.0000 Uani . . . . . .
O16 O 0.79838(14) 0.98358(13) 0.35257(7) 0.0490 1.0000 Uani . . . . . .
O17 O 0.63062(11) 0.80756(12) 0.28852(6) 0.0327 1.0000 Uani . . . . . .
O18 O 0.63525(13) 0.92443(14) 0.33740(8) 0.0496 1.0000 Uani . . . . . .
O19 O 0.74168(12) 0.88628(11) 0.41038(5) 0.0293 1.0000 Uani . . . . . .
O20 O 0.75394(11) 0.72310(10) 0.29895(5) 0.0272 1.0000 Uani . . . . . .
O21 O 0.77587(10) 0.65193(10) 0.41825(5) 0.0234 1.0000 Uani . . . . . .
O22 O 0.75251(11) 0.80577(11) 0.35480(5) 0.0272 1.0000 Uani . . . . . .
O23 O 0.76140(11) 0.68518(10) 0.35839(5) 0.0246 1.0000 Uani . . . . . .
O24 O 0.76184(11) 0.77066(11) 0.41551(5) 0.0274 1.0000 Uani . . . . . .
O25 O 0.18580(12) 0.49086(11) 0.06093(6) 0.0322 1.0000 Uani . . . . . .
O26 O 0.20230(12) 0.39769(11) 0.00281(5) 0.0292 1.0000 Uani . . . . . .
O27 O 0.31181(10) 0.29323(11) 0.01430(5) 0.0263 1.0000 Uani . . . . . .
O28 O 0.32774(11) 0.16867(10) 0.02627(6) 0.0278 1.0000 Uani . . . . . .
O29 O 0.14661(11) 0.23084(11) -0.00212(6) 0.0310 1.0000 Uani . . . . . .
O30 O 0.16046(10) 0.11136(11) 0.01888(6) 0.0275 1.0000 Uani . . . . . .
O31 O 0.27607(11) 0.00946(10) 0.03470(6) 0.0270 1.0000 Uani . . . . . .
O32 O 0.30504(11) -0.01457(11) 0.10345(6) 0.0293 1.0000 Uani . . . . . .
O33 O 0.34118(11) 0.08473(11) 0.18445(6) 0.0288 1.0000 Uani . . . . . .
O34 O 0.35112(10) 0.20662(11) 0.23111(6) 0.0301 1.0000 Uani . . . . . .
O36 O 0.18086(11) 0.04659(11) 0.15157(6) 0.0298 1.0000 Uani . . . . . .
O37 O 0.18193(11) 0.13782(11) 0.21474(6) 0.0287 1.0000 Uani . . . . . .
O38 O 0.24853(11) 0.27341(11) 0.28277(5) 0.0262 1.0000 Uani . . . . . .
O39 O 0.22100(11) 0.39778(10) 0.27621(5) 0.0252 1.0000 Uani . . . . . .
O40 O 0.29803(11) 0.46985(11) 0.21258(6) 0.0273 1.0000 Uani . . . . . .
O41 O 0.28864(11) 0.49331(11) 0.14312(6) 0.0291 1.0000 Uani . . . . . .
O42 O 0.12904(11) 0.41474(12) 0.19810(6) 0.0317 1.0000 Uani . . . . . .
O43 O 0.12293(11) 0.44782(11) 0.13120(6) 0.0310 1.0000 Uani . . . . . .
O44 O 0.21562(11) 0.35027(10) 0.07844(5) 0.0238 1.0000 Uani . . . . . .
O45 O 0.26586(11) 0.12805(10) 0.10015(5) 0.0243 1.0000 Uani . . . . . .
O46 O 0.23791(11) 0.30194(10) 0.20358(5) 0.0241 1.0000 Uani . . . . . .
O47 O 0.23828(11) 0.23778(10) 0.08862(5) 0.0240 1.0000 Uani . . . . . .
O48 O 0.25311(12) 0.21551(10) 0.15229(5) 0.0277 1.0000 Uani . . . . . .
O49 O 0.22781(11) 0.32812(10) 0.14135(5) 0.0245 1.0000 Uani . . . . . .
P1 P 0.68168(4) 1.03313(4) 0.45540(2) 0.0240 1.0000 Uani . . . . . .
P2 P 0.86621(4) 0.83839(4) 0.51561(2) 0.0225 1.0000 Uani . . . . . .
P3 P 0.64126(4) 0.74752(4) 0.47627(2) 0.0242 1.0000 Uani . . . . . .
P4 P 0.79526(4) 0.51520(4) 0.46634(2) 0.0265 1.0000 Uani . . . . . .
P5 P 0.67466(4) 0.49917(4) 0.30435(2) 0.0234 1.0000 Uani . . . . . .
P6 P 0.90011(4) 0.60923(4) 0.33308(2) 0.0251 1.0000 Uani . . . . . .
P7 P 0.76220(4) 0.70504(4) 0.205477(19) 0.0237 1.0000 Uani . . . . . .
P8 P 0.81874(4) 0.96682(4) 0.31334(2) 0.0300 1.0000 Uani . . . . . .
P9 P 0.59863(4) 0.87249(4) 0.30119(2) 0.0324 1.0000 Uani . . . . . .
P10 P 0.21430(4) 0.47519(4) 0.02359(2) 0.0262 1.0000 Uani . . . . . .
P11 P 0.36119(4) 0.24583(4) 0.029174(19) 0.0221 1.0000 Uani . . . . . .
P12 P 0.13744(4) 0.15039(4) -0.01240(2) 0.0237 1.0000 Uani . . . . . .
P13 P 0.31817(4) -0.02663(4) 0.06232(2) 0.0241 1.0000 Uani . . . . . .
P14 P 0.38150(4) 0.13985(4) 0.21911(2) 0.0225 1.0000 Uani . . . . . .
P15 P 0.15903(4) 0.06315(4) 0.19060(2) 0.0225 1.0000 Uani . . . . . .
P16 P 0.20916(4) 0.33375(4) 0.294999(19) 0.0216 1.0000 Uani . . . . . .
P17 P 0.30475(4) 0.52208(4) 0.18611(2) 0.0224 1.0000 Uani . . . . . .
P18 P 0.08630(4) 0.41036(4) 0.15852(2) 0.0231 1.0000 Uani . . . . . .
Zn1 Zn 0.719471(19) 0.953930(19) 0.377649(10) 0.0212 1.0000 Uani . . . . . .
Zn2 Zn 0.72665(2) 0.803407(19) 0.277089(10) 0.0230 1.0000 Uani . . . . . .
Zn3 Zn 0.75912(2) 0.625673(19) 0.274106(10) 0.0228 1.0000 Uani . . . . . .
Zn4 Zn 0.786625(19) 0.561628(19) 0.385410(10) 0.0215 1.0000 Uani . . . . . .
Zn5 Zn 0.784104(19) 0.678268(18) 0.474678(10) 0.0208 1.0000 Uani . . . . . .
Zn6 Zn 0.742426(19) 0.894251(19) 0.465985(10) 0.0219 1.0000 Uani . . . . . .
Zn7 Zn 0.20388(2) 0.445615(19) 0.104924(10) 0.0221 1.0000 Uani . . . . . .
Zn8 Zn 0.217837(19) 0.313503(18) 0.023668(10) 0.0213 1.0000 Uani . . . . . .
Zn9 Zn 0.256366(19) 0.106203(19) 0.043781(10) 0.0212 1.0000 Uani . . . . . .
Zn10 Zn 0.274677(18) 0.063055(18) 0.136033(10) 0.0195 1.0000 Uani . . . . . .
Zn11 Zn 0.253949(18) 0.224196(18) 0.231082(10) 0.0190 1.0000 Uani . . . . . .
Zn12 Zn 0.222241(18) 0.399304(18) 0.221921(10) 0.0196 1.0000 Uani . . . . . .
O325 O 0.4360(2) 0.84623(18) 0.13744(10) 0.1008 1.0000 Uani D . . . . .
C329 C 0.4434(3) 0.7790(2) 0.14483(16) 0.1107 1.0000 Uani D . . . . .
C328 C 0.3819(4) 0.7554(2) 0.1613(2) 0.1283 1.0000 Uani D . . . . .
C327 C 0.3544(4) 0.8202(3) 0.1756(2) 0.1255 1.0000 Uani D . . . . .
C326 C 0.3993(3) 0.8782(2) 0.16465(15) 0.0934 1.0000 Uani D . . . . .
O322 O 0.3207(4) 0.6271(3) 0.40007(13) 0.1521 1.0000 Uani D . . . . .
C323 C 0.3481(4) 0.6714(2) 0.37742(16) 0.1400 1.0000 Uani D . . . . .
C324 C 0.3361(5) 0.6283(3) 0.33899(13) 0.1202 1.0000 Uani D . . . . .
C320 C 0.3344(5) 0.5558(2) 0.34381(14) 0.1101 1.0000 Uani D . . . . .
O305 O 0.7000(2) 0.40742(19) 0.13067(13) 0.1022 1.0000 Uani D . . . . .
C309 C 0.6403(3) 0.3780(2) 0.0998(2) 0.1186 1.0000 Uani D . . . . .
C308 C 0.6045(3) 0.4375(3) 0.09291(17) 0.1233 1.0000 Uani D . . . . .
C307 C 0.6285(3) 0.4914(2) 0.12649(19) 0.1157 1.0000 Uani D . . . . .
C306 C 0.6997(3) 0.4812(2) 0.14216(17) 0.1035 1.0000 Uani D . . . . .
O300 O 0.87729(16) 0.3265(2) 0.36589(15) 0.1098 1.0000 Uani D . . . . .
C304 C 0.9262(2) 0.3931(2) 0.37210(18) 0.0942 1.0000 Uani D . . . . .
C303 C 0.9986(2) 0.3763(3) 0.37602(16) 0.0941 1.0000 Uani D . . . . .
C302 C 0.9935(2) 0.3120(3) 0.39052(15) 0.0953 1.0000 Uani D . . . . .
C301 C 0.9182(3) 0.2740(2) 0.37653(17) 0.0931 1.0000 Uani D . . . . .
O330 O 0.7480(3) 1.1370(3) 0.0927(2) 0.1824 1.0000 Uani D . . . . .
O310 O 0.0748(3) 0.7147(4) 0.09793(19) 0.1557 1.0000 Uani D . . . . .
O339 O 0.7001(4) 1.2022(4) 0.37359(18) 0.2085 1.0000 Uani D . . . . .
C338 C 0.6408(4) 1.1482(3) 0.3543(2) 0.1583 1.0000 Uani D . . . . .
C337 C 0.6054(4) 1.1756(3) 0.32368(18) 0.1409 1.0000 Uani D . . . . .
C312 C -0.0392(4) 0.7215(5) 0.1074(3) 0.1702 1.0000 Uani D . . . . .
C332 C 0.8459(3) 1.2265(3) 0.1103(3) 0.1729 1.0000 Uani D . . . . .
C321 C 0.3280(5) 0.5569(3) 0.38424(16) 0.1400 1.0000 Uani D . . . . .
C333 C 0.7911(4) 1.2468(4) 0.1313(3) 0.1919 1.0000 Uani D . . . . .
C334 C 0.7335(4) 1.1832(4) 0.1233(3) 0.1906 1.0000 Uani D . . . . .
C331 C 0.8219(3) 1.1511(3) 0.0933(3) 0.1761 1.0000 Uani D . . . . .
C336 C 0.6201(5) 1.2535(3) 0.3370(2) 0.1632 1.0000 Uani D . . . . .
C335 C 0.6813(5) 1.2692(3) 0.3696(2) 0.1797 1.0000 Uani D . . . . .
C311 C 0.0365(4) 0.7442(4) 0.12459(18) 0.1652 1.0000 Uani D . . . . .
C313 C -0.0437(4) 0.6554(5) 0.0804(3) 0.1747 1.0000 Uani D . . . . .
C314 C 0.0314(5) 0.6502(4) 0.0763(3) 0.1921 1.0000 Uani D . . . . .
O355 O 0.1673(15) 0.7961(9) 0.3264(4) 0.2609 0.501(11) Uani D . P 1 2 .
O315 O 0.2323(4) 0.8038(5) 0.3616(3) 0.1026 0.499(11) Uani D . P 1 1 .
C356 C 0.1299(15) 0.7417(8) 0.3404(5) 0.2612 0.501(11) Uani D . P 1 2 .
C316 C 0.1672(5) 0.7563(5) 0.3535(3) 0.1178 0.499(11) Uani D . P 1 1 .
C357 C 0.1437(18) 0.7650(11) 0.3824(5) 0.2668 0.501(11) Uani D . P 1 2 .
C317 C 0.1217(5) 0.7874(6) 0.3777(4) 0.1178 0.499(11) Uani D . P 1 1 .
C358 C 0.1758(17) 0.8407(11) 0.3902(4) 0.2693 0.501(11) Uani D . P 1 2 .
C318 C 0.1500(6) 0.8640(5) 0.3867(5) 0.1156 0.499(11) Uani D . P 1 1 .
C359 C 0.1734(16) 0.8597(7) 0.3530(5) 0.2585 0.501(11) Uani D . P 1 2 .
C319 C 0.2178(5) 0.8726(4) 0.3722(4) 0.0993 0.499(11) Uani D . P 1 1 .
H21 H 0.7185 1.1683 0.4352 0.0502 1.0000 Uiso R . . . . .
H31 H 0.7511 1.2873 0.4696 0.0685 1.0000 Uiso R . . . . .
H41 H 0.7540 1.3127 0.5344 0.0894 1.0000 Uiso R . . . . .
H51 H 0.7262 1.2224 0.5671 0.0970 1.0000 Uiso R . . . . .
H61 H 0.6981 1.1044 0.5337 0.0691 1.0000 Uiso R . . . . .
H81 H 0.5787 0.9180 0.4693 0.0466 1.0000 Uiso R . . . . .
H91 H 0.4538 0.8914 0.4603 0.0622 1.0000 Uiso R . . . . .
H101 H 0.3847 0.9668 0.4365 0.0631 1.0000 Uiso R . . . . .
H111 H 0.4388 1.0700 0.4214 0.0595 1.0000 Uiso R . . . . .
H121 H 0.5640 1.0951 0.4279 0.0498 1.0000 Uiso R . . . . .
H141 H 0.9922 0.7777 0.5331 0.0632 1.0000 Uiso R . . . . .
H151 H 1.1155 0.8209 0.5503 0.0791 1.0000 Uiso R . . . . .
H161 H 1.1602 0.9412 0.5566 0.0594 1.0000 Uiso R . . . . .
H171 H 1.0813 1.0184 0.5467 0.0612 1.0000 Uiso R . . . . .
H181 H 0.9576 0.9763 0.5317 0.0503 1.0000 Uiso R . . . . .
H201 H 0.8418 0.7564 0.5729 0.0475 1.0000 Uiso R . . . . .
H211 H 0.7859 0.7666 0.6262 0.0660 1.0000 Uiso R . . . . .
H221 H 0.7322 0.8640 0.6429 0.0699 1.0000 Uiso R . . . . .
H231 H 0.7338 0.9510 0.6067 0.0690 1.0000 Uiso R . . . . .
H241 H 0.7908 0.9410 0.5532 0.0479 1.0000 Uiso R . . . . .
H261 H 0.6452 0.7398 0.5545 0.0470 1.0000 Uiso R . . . . .
H271 H 0.5625 0.7508 0.5973 0.0670 1.0000 Uiso R . . . . .
H281 H 0.4459 0.7630 0.5752 0.0774 1.0000 Uiso R . . . . .
H291 H 0.4107 0.7681 0.5125 0.0769 1.0000 Uiso R . . . . .
H301 H 0.4909 0.7573 0.4690 0.0541 1.0000 Uiso R . . . . .
H321 H 0.5905 0.6024 0.4400 0.0495 1.0000 Uiso R . . . . .
H331 H 0.5434 0.5403 0.3775 0.0640 1.0000 Uiso R . . . . .
H341 H 0.5210 0.6013 0.3281 0.0652 1.0000 Uiso R . . . . .
H351 H 0.5450 0.7247 0.3423 0.0687 1.0000 Uiso R . . . . .
H361 H 0.5908 0.7876 0.4044 0.0515 1.0000 Uiso R . . . . .
H381 H 0.6586 0.4791 0.4169 0.0683 1.0000 Uiso R . . . . .
H391 H 0.5400 0.4364 0.4224 0.0912 1.0000 Uiso R . . . . .
H401 H 0.5175 0.4054 0.4781 0.0901 1.0000 Uiso R . . . . .
H411 H 0.6117 0.4109 0.5291 0.0931 1.0000 Uiso R . . . . .
H421 H 0.7295 0.4535 0.5232 0.0675 1.0000 Uiso R . . . . .
H441 H 0.9044 0.5458 0.5354 0.0671 1.0000 Uiso R . . . . .
H451 H 0.9896 0.4834 0.5614 0.0891 1.0000 Uiso R . . . . .
H461 H 0.9925 0.3696 0.5306 0.0803 1.0000 Uiso R . . . . .
H471 H 0.9180 0.3184 0.4728 0.0690 1.0000 Uiso R . . . . .
H481 H 0.8347 0.3801 0.4456 0.0510 1.0000 Uiso R . . . . .
H501 H 0.7714 0.4060 0.3280 0.0488 1.0000 Uiso R . . . . .
H511 H 0.8280 0.3221 0.2945 0.0660 1.0000 Uiso R . . . . .
H521 H 0.8107 0.2992 0.2285 0.0649 1.0000 Uiso R . . . . .
H531 H 0.7359 0.3595 0.1937 0.0555 1.0000 Uiso R . . . . .
H541 H 0.6821 0.4442 0.2264 0.0450 1.0000 Uiso R . . . . .
H561 H 0.5458 0.4925 0.2496 0.0433 1.0000 Uiso R . . . . .
H571 H 0.4252 0.4357 0.2398 0.0521 1.0000 Uiso R . . . . .
H581 H 0.3878 0.3655 0.2814 0.0522 1.0000 Uiso R . . . . .
H591 H 0.4725 0.3514 0.3320 0.0545 1.0000 Uiso R . . . . .
H601 H 0.5914 0.4089 0.3420 0.0426 1.0000 Uiso R . . . . .
H621 H 1.0262 0.5874 0.3784 0.0693 1.0000 Uiso R . . . . .
H631 H 0.9581 0.5623 0.2654 0.0594 1.0000 Uiso R . . . . .
H641 H 1.1317 0.5465 0.3666 0.0798 1.0000 Uiso R . . . . .
H651 H 1.0646 0.5229 0.2540 0.0742 1.0000 Uiso R . . . . .
H661 H 1.1503 0.5142 0.3041 0.0710 1.0000 Uiso R . . . . .
H671 H 0.9394 0.6809 0.4119 0.0588 1.0000 Uiso R . . . . .
H691 H 0.9194 0.7456 0.3116 0.0538 1.0000 Uiso R . . . . .
H701 H 0.9491 0.8639 0.3450 0.0810 1.0000 Uiso R . . . . .
H711 H 0.9732 0.8903 0.4113 0.1004 1.0000 Uiso R . . . . .
H721 H 0.9703 0.7988 0.4448 0.0944 1.0000 Uiso R . . . . .
H731 H 0.8095 0.6453 0.1350 0.0409 1.0000 Uiso R . . . . .
H741 H 0.7631 0.6283 0.0707 0.0522 1.0000 Uiso R . . . . .
H751 H 0.6536 0.6613 0.0495 0.0535 1.0000 Uiso R . . . . .
H761 H 0.5887 0.7085 0.0946 0.0471 1.0000 Uiso R . . . . .
H771 H 0.6349 0.7261 0.1605 0.0376 1.0000 Uiso R . . . . .
H801 H 0.8966 0.6686 0.2378 0.0486 1.0000 Uiso R . . . . .
H811 H 1.0178 0.7213 0.2464 0.0635 1.0000 Uiso R . . . . .
H821 H 1.0518 0.8254 0.2253 0.0613 1.0000 Uiso R . . . . .
H831 H 0.9656 0.8774 0.1956 0.0568 1.0000 Uiso R . . . . .
H841 H 0.8435 0.8287 0.1878 0.0481 1.0000 Uiso R . . . . .
H861 H 0.9339 1.0510 0.3728 0.0624 1.0000 Uiso R . . . . .
H871 H 1.0591 1.0803 0.3784 0.0833 1.0000 Uiso R . . . . .
H881 H 1.1153 1.0355 0.3308 0.0721 1.0000 Uiso R . . . . .
H891 H 1.0484 0.9604 0.2752 0.0699 1.0000 Uiso R . . . . .
H901 H 0.9248 0.9286 0.2684 0.0561 1.0000 Uiso R . . . . .
H921 H 0.7772 0.9650 0.2329 0.0603 1.0000 Uiso R . . . . .
H931 H 0.7517 1.0506 0.1974 0.0887 1.0000 Uiso R . . . . .
H941 H 0.7516 1.1661 0.2297 0.1161 1.0000 Uiso R . . . . .
H951 H 0.7715 1.1964 0.2951 0.1132 1.0000 Uiso R . . . . .
H961 H 0.7986 1.1115 0.3308 0.0761 1.0000 Uiso R . . . . .
H981 H 0.5832 1.0125 0.2902 0.0560 1.0000 Uiso R . . . . .
H991 H 0.5759 1.0686 0.2387 0.0670 1.0000 Uiso R . . . . .
H1001 H 0.5803 1.0065 0.1767 0.0774 1.0000 Uiso R . . . . .
H1011 H 0.5991 0.8882 0.1673 0.0743 1.0000 Uiso R . . . . .
H1021 H 0.6088 0.8317 0.2213 0.0565 1.0000 Uiso R . . . . .
H1041 H 0.4769 0.7793 0.2527 0.0489 1.0000 Uiso R . . . . .
H1051 H 0.3560 0.7409 0.2580 0.0629 1.0000 Uiso R . . . . .
H1061 H 0.3152 0.7819 0.3134 0.0668 1.0000 Uiso R . . . . .
H1071 H 0.3913 0.8571 0.3638 0.0683 1.0000 Uiso R . . . . .
H1081 H 0.5115 0.8982 0.3599 0.0545 1.0000 Uiso R . . . . .
H1101 H 0.3092 0.6012 0.0693 0.0671 1.0000 Uiso R . . . . .
H1111 H 0.4335 0.6401 0.0849 0.0892 1.0000 Uiso R . . . . .
H1121 H 0.5091 0.5719 0.0602 0.0818 1.0000 Uiso R . . . . .
H1131 H 0.4634 0.4630 0.0191 0.0740 1.0000 Uiso R . . . . .
H1141 H 0.3385 0.4239 0.0017 0.0531 1.0000 Uiso R . . . . .
H1151 H 0.0907 0.5409 0.0185 0.0967 1.0000 Uiso R . . . . .
H1171 H 0.2433 0.5185 -0.0461 0.0630 1.0000 Uiso R . . . . .
H1181 H 0.1839 0.5741 -0.0901 0.0750 1.0000 Uiso R . . . . .
H1191 H 0.0795 0.6124 -0.0801 0.0914 1.0000 Uiso R . . . . .
H1201 H 0.0314 0.5951 -0.0266 0.1316 1.0000 Uiso R . . . . .
H1211 H 0.5034 0.3282 0.0343 0.0853 1.0000 Uiso R . . . . .
H1221 H 0.5962 0.3194 -0.0002 0.1173 1.0000 Uiso R . . . . .
H1231 H 0.5809 0.2292 -0.0545 0.0760 1.0000 Uiso R . . . . .
H1241 H 0.4722 0.1553 -0.0755 0.0670 1.0000 Uiso R . . . . .
H1251 H 0.3795 0.1605 -0.0405 0.0559 1.0000 Uiso R . . . . .
H1281 H 0.4406 0.2003 0.0916 0.0535 1.0000 Uiso R . . . . .
H1291 H 0.4915 0.2521 0.1552 0.0741 1.0000 Uiso R . . . . .
H1301 H 0.4817 0.3673 0.1805 0.0738 1.0000 Uiso R . . . . .
H1311 H 0.4207 0.4314 0.1427 0.0698 1.0000 Uiso R . . . . .
H1321 H 0.3732 0.3831 0.0791 0.0477 1.0000 Uiso R . . . . .
H1341 H 0.2035 0.0307 -0.0385 0.0435 1.0000 Uiso R . . . . .
H1351 H 0.2663 -0.0012 -0.0876 0.0568 1.0000 Uiso R . . . . .
H1361 H 0.2881 0.0748 -0.1297 0.0649 1.0000 Uiso R . . . . .
H1371 H 0.2432 0.1803 -0.1234 0.0600 1.0000 Uiso R . . . . .
H1381 H 0.1803 0.2125 -0.0743 0.0465 1.0000 Uiso R . . . . .
H1401 H 0.0443 0.0132 -0.0330 0.0470 1.0000 Uiso R . . . . .
H1411 H -0.0780 -0.0290 -0.0546 0.0570 1.0000 Uiso R . . . . .
H1421 H -0.1542 0.0492 -0.0651 0.0712 1.0000 Uiso R . . . . .
H1431 H -0.1075 0.1700 -0.0549 0.1080 1.0000 Uiso R . . . . .
H1441 H 0.0135 0.2127 -0.0326 0.0822 1.0000 Uiso R . . . . .
H1461 H 0.2705 -0.1491 0.0930 0.0536 1.0000 Uiso R . . . . .
H1471 H 0.2314 -0.2714 0.0669 0.0731 1.0000 Uiso R . . . . .
H1481 H 0.2339 -0.3154 0.0038 0.0969 1.0000 Uiso R . . . . .
H1491 H 0.2796 -0.2422 -0.0339 0.1169 1.0000 Uiso R . . . . .
H1501 H 0.3154 -0.1200 -0.0101 0.0876 1.0000 Uiso R . . . . .
H1521 H 0.4516 -0.0508 0.1026 0.0564 1.0000 Uiso R . . . . .
H1531 H 0.5734 -0.0127 0.1016 0.0712 1.0000 Uiso R . . . . .
H1541 H 0.6089 0.0648 0.0632 0.0666 1.0000 Uiso R . . . . .
H1551 H 0.5222 0.1027 0.0235 0.0651 1.0000 Uiso R . . . . .
H1561 H 0.4012 0.0633 0.0228 0.0515 1.0000 Uiso R . . . . .
H1581 H 0.3958 -0.0006 0.2301 0.0406 1.0000 Uiso R . . . . .
H1591 H 0.4134 -0.0549 0.2818 0.0505 1.0000 Uiso R . . . . .
H1601 H 0.4223 0.0093 0.3430 0.0585 1.0000 Uiso R . . . . .
H1611 H 0.4082 0.1281 0.3527 0.0631 1.0000 Uiso R . . . . .
H1621 H 0.3897 0.1827 0.3004 0.0501 1.0000 Uiso R . . . . .
H1641 H 0.4667 0.0886 0.1634 0.0459 1.0000 Uiso R . . . . .
H1651 H 0.5815 0.1256 0.1528 0.0612 1.0000 Uiso R . . . . .
H1661 H 0.6564 0.2246 0.1930 0.0567 1.0000 Uiso R . . . . .
H1671 H 0.6169 0.2874 0.2432 0.0538 1.0000 Uiso R . . . . .
H1681 H 0.5001 0.2538 0.2540 0.0422 1.0000 Uiso R . . . . .
H1701 H 0.0456 -0.0204 0.1298 0.0423 1.0000 Uiso R . . . . .
H1711 H -0.0791 -0.0458 0.1202 0.0541 1.0000 Uiso R . . . . .
H1721 H -0.1399 -0.0008 0.1685 0.0581 1.0000 Uiso R . . . . .
H1731 H 0.0511 0.0975 0.2349 0.0528 1.0000 Uiso R . . . . .
H1741 H -0.0750 0.0686 0.2257 0.0659 1.0000 Uiso R . . . . .
H1761 H 0.1845 -0.0800 0.1738 0.0572 1.0000 Uiso R . . . . .
H1771 H 0.2163 -0.1605 0.2116 0.0830 1.0000 Uiso R . . . . .
H1781 H 0.2400 -0.1283 0.2775 0.0897 1.0000 Uiso R . . . . .
H1791 H 0.2336 -0.0158 0.3069 0.0762 1.0000 Uiso R . . . . .
H1801 H 0.2025 0.0673 0.2712 0.0511 1.0000 Uiso R . . . . .
H1821 H 0.0783 0.3779 0.2636 0.0502 1.0000 Uiso R . . . . .
H1831 H -0.0432 0.3296 0.2530 0.0680 1.0000 Uiso R . . . . .
H1841 H -0.0836 0.2242 0.2697 0.0670 1.0000 Uiso R . . . . .
H1851 H -0.0014 0.1627 0.2969 0.0622 1.0000 Uiso R . . . . .
H1861 H 0.1210 0.2084 0.3067 0.0480 1.0000 Uiso R . . . . .
H1881 H 0.3419 0.3497 0.3453 0.0440 1.0000 Uiso R . . . . .
H1891 H 0.3824 0.3781 0.4114 0.0552 1.0000 Uiso R . . . . .
H1901 H 0.3033 0.4034 0.4525 0.0569 1.0000 Uiso R . . . . .
H1911 H 0.1869 0.4070 0.4281 0.0645 1.0000 Uiso R . . . . .
H1921 H 0.1437 0.3804 0.3620 0.0529 1.0000 Uiso R . . . . .
H1941 H 0.0597 0.2794 0.1853 0.0665 1.0000 Uiso R . . . . .
H1951 H 0.0286 0.1599 0.1557 0.1041 1.0000 Uiso R . . . . .
H1961 H 0.0060 0.1254 0.0900 0.1151 1.0000 Uiso R . . . . .
H1971 H 0.0165 0.2104 0.0523 0.1021 1.0000 Uiso R . . . . .
H1981 H 0.0453 0.3309 0.0809 0.0594 1.0000 Uiso R . . . . .
H2001 H -0.0557 0.3693 0.1774 0.0680 1.0000 Uiso R . . . . .
H2011 H -0.1474 0.4307 0.1904 0.0824 1.0000 Uiso R . . . . .
H2021 H -0.1415 0.5469 0.1857 0.0600 1.0000 Uiso R . . . . .
H2031 H -0.0404 0.6063 0.1682 0.0792 1.0000 Uiso R . . . . .
H2041 H 0.0530 0.5463 0.1545 0.0676 1.0000 Uiso R . . . . .
H2061 H 0.2360 0.6156 0.1461 0.0635 1.0000 Uiso R . . . . .
H2071 H 0.1650 0.7004 0.1612 0.0960 1.0000 Uiso R . . . . .
H2081 H 0.1398 0.7253 0.2220 0.1182 1.0000 Uiso R . . . . .
H2091 H 0.1788 0.6626 0.2676 0.1071 1.0000 Uiso R . . . . .
H2101 H 0.2478 0.5771 0.2526 0.0678 1.0000 Uiso R . . . . .
H2121 H 0.4109 0.5630 0.1423 0.0463 1.0000 Uiso R . . . . .
H2131 H 0.5299 0.6215 0.1554 0.0591 1.0000 Uiso R . . . . .
H2141 H 0.5894 0.6661 0.2185 0.0547 1.0000 Uiso R . . . . .
H2151 H 0.5257 0.6506 0.2675 0.0582 1.0000 Uiso R . . . . .
H2161 H 0.4099 0.5888 0.2552 0.0472 1.0000 Uiso R . . . . .
H3291 H 0.4860 0.7847 0.1652 0.1324 1.0000 Uiso R . . . . .
H3292 H 0.4482 0.7454 0.1220 0.1326 1.0000 Uiso R . . . . .
H3282 H 0.3942 0.7304 0.1818 0.1532 1.0000 Uiso R . . . . .
H3281 H 0.3466 0.7252 0.1407 0.1533 1.0000 Uiso R . . . . .
H3272 H 0.3628 0.8329 0.2040 0.1492 1.0000 Uiso R . . . . .
H3271 H 0.3037 0.8166 0.1625 0.1497 1.0000 Uiso R . . . . .
H3261 H 0.4348 0.8990 0.1886 0.1126 1.0000 Uiso R . . . . .
H3262 H 0.3727 0.9127 0.1554 0.1122 1.0000 Uiso R . . . . .
H3231 H 0.3998 0.6863 0.3874 0.1673 1.0000 Uiso R . . . . .
H3232 H 0.3243 0.7132 0.3776 0.1672 1.0000 Uiso R . . . . .
H3241 H 0.3731 0.6426 0.3246 0.1441 1.0000 Uiso R . . . . .
H3242 H 0.2878 0.6315 0.3269 0.1438 1.0000 Uiso R . . . . .
H3202 H 0.3782 0.5391 0.3389 0.1335 1.0000 Uiso R . . . . .
H3201 H 0.2936 0.5229 0.3269 0.1335 1.0000 Uiso R . . . . .
H3092 H 0.6591 0.3583 0.0767 0.1415 1.0000 Uiso R . . . . .
H3091 H 0.6085 0.3418 0.1086 0.1413 1.0000 Uiso R . . . . .
H3081 H 0.6229 0.4544 0.0718 0.1467 1.0000 Uiso R . . . . .
H3082 H 0.5518 0.4235 0.0869 0.1473 1.0000 Uiso R . . . . .
H3072 H 0.6264 0.5391 0.1210 0.1380 1.0000 Uiso R . . . . .
H3071 H 0.5990 0.4815 0.1458 0.1380 1.0000 Uiso R . . . . .
H3061 H 0.7371 0.5085 0.1305 0.1246 1.0000 Uiso R . . . . .
H3062 H 0.7112 0.4975 0.1713 0.1248 1.0000 Uiso R . . . . .
H3042 H 0.9204 0.4246 0.3962 0.1134 1.0000 Uiso R . . . . .
H3041 H 0.9162 0.4171 0.3504 0.1133 1.0000 Uiso R . . . . .
H3031 H 1.0343 0.4152 0.3938 0.1127 1.0000 Uiso R . . . . .
H3032 H 1.0135 0.3688 0.3502 0.1138 1.0000 Uiso R . . . . .
H3022 H 1.0036 0.3244 0.4183 0.1140 1.0000 Uiso R . . . . .
H3021 H 1.0271 0.2822 0.3824 0.1139 1.0000 Uiso R . . . . .
H3011 H 0.8969 0.2537 0.3959 0.1112 1.0000 Uiso R . . . . .
H3012 H 0.9160 0.2357 0.3545 0.1111 1.0000 Uiso R . . . . .
H3381 H 0.6066 1.1448 0.3725 0.1899 1.0000 Uiso R . . . . .
H3382 H 0.6526 1.1010 0.3455 0.1904 1.0000 Uiso R . . . . .
H3122 H -0.0556 0.7586 0.0943 0.2066 1.0000 Uiso R . . . . .
H3121 H -0.0680 0.7139 0.1277 0.2061 1.0000 Uiso R . . . . .
H3322 H 0.8911 1.2340 0.1282 0.2032 1.0000 Uiso R . . . . .
H3321 H 0.8516 1.2548 0.0912 0.2036 1.0000 Uiso R . . . . .
H3211 H 0.3726 0.5464 0.3975 0.1674 1.0000 Uiso R . . . . .
H3212 H 0.2847 0.5236 0.3856 0.1674 1.0000 Uiso R . . . . .
H3331 H 0.7745 1.2861 0.1228 0.2251 1.0000 Uiso R . . . . .
H3332 H 0.8131 1.2576 0.1584 0.2250 1.0000 Uiso R . . . . .
H3342 H 0.6866 1.1959 0.1179 0.2246 1.0000 Uiso R . . . . .
H3341 H 0.7411 1.1605 0.1450 0.2243 1.0000 Uiso R . . . . .
H3311 H 0.8344 1.1381 0.0673 0.2065 1.0000 Uiso R . . . . .
H3312 H 0.8462 1.1249 0.1111 0.2067 1.0000 Uiso R . . . . .
H3362 H 0.6319 1.2801 0.3174 0.1990 1.0000 Uiso R . . . . .
H3361 H 0.5797 1.2690 0.3484 0.1990 1.0000 Uiso R . . . . .
H3351 H 0.7213 1.3006 0.3643 0.2132 1.0000 Uiso R . . . . .
H3352 H 0.6666 1.2923 0.3926 0.2129 1.0000 Uiso R . . . . .
H3112 H 0.0483 0.7968 0.1289 0.1993 1.0000 Uiso R . . . . .
H3111 H 0.0459 0.7248 0.1484 0.1996 1.0000 Uiso R . . . . .
H3132 H -0.0709 0.6586 0.0559 0.2111 1.0000 Uiso R . . . . .
H3131 H -0.0681 0.6164 0.0898 0.2111 1.0000 Uiso R . . . . .
H3141 H 0.0349 0.6451 0.0495 0.2312 1.0000 Uiso R . . . . .
H3142 H 0.0475 0.6107 0.0864 0.2312 1.0000 Uiso R . . . . .
H3561 H 0.0788 0.7350 0.3300 0.3181 0.501(11) Uiso R . P 1 2 .
H3562 H 0.1475 0.6977 0.3330 0.3180 0.501(11) Uiso R . P 1 2 .
H3162 H 0.1745 0.7099 0.3582 0.1390 0.499(11) Uiso R . P 1 1 .
H3161 H 0.1443 0.7519 0.3269 0.1386 0.499(11) Uiso R . P 1 1 .
H3572 H 0.0988 0.7572 0.3927 0.3240 0.501(11) Uiso R . P 1 2 .
H3571 H 0.1772 0.7384 0.3943 0.3241 0.501(11) Uiso R . P 1 2 .
H3171 H 0.1242 0.7688 0.4017 0.1390 0.499(11) Uiso R . P 1 1 .
H3172 H 0.0709 0.7767 0.3641 0.1394 0.499(11) Uiso R . P 1 1 .
H3582 H 0.1480 0.8690 0.4059 0.3281 0.501(11) Uiso R . P 1 2 .
H3581 H 0.2260 0.8497 0.4038 0.3281 0.501(11) Uiso R . P 1 2 .
H3181 H 0.1585 0.8829 0.4146 0.1370 0.499(11) Uiso R . P 1 1 .
H3182 H 0.1174 0.8894 0.3733 0.1371 0.499(11) Uiso R . P 1 1 .
H3592 H 0.2178 0.8920 0.3534 0.3160 0.501(11) Uiso R . P 1 2 .
H3591 H 0.1321 0.8813 0.3463 0.3158 0.501(11) Uiso R . P 1 2 .
H3191 H 0.2553 0.9023 0.3920 0.1190 0.499(11) Uiso R . P 1 1 .
H3192 H 0.2126 0.8942 0.3503 0.1193 0.499(11) Uiso R . P 1 1 .
H3371 H 0.6265 1.1626 0.3006 0.1783 1.0000 Uiso R . . . . .
H3372 H 0.5532 1.1542 0.3173 0.1788 1.0000 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
Zn -1.5491 0.6778 14.0743 3.2655 7.0318 0.2333 5.1652 10.3163 2.4100 58.7097
1.3041 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0492 0.0322 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'
B 0.0090 0.0039 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'
P 0.2955 0.4335 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
C 0.0181 0.0091 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'
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
C2 . C1 . C6 . 119.0(3) yes
C2 . C1 . P1 . 120.9(3) yes
C6 . C1 . P1 . 120.1(3) yes
C1 . C2 . C3 . 120.0(4) yes
C1 . C2 . H21 . 118.9 no
C3 . C2 . H21 . 121.2 no
C2 . C3 . C4 . 120.7(4) yes
C2 . C3 . H31 . 120.1 no
C4 . C3 . H31 . 119.3 no
C3 . C4 . C5 . 119.9(4) yes
C3 . C4 . H41 . 119.7 no
C5 . C4 . H41 . 120.4 no
C4 . C5 . C6 . 120.1(4) yes
C4 . C5 . H51 . 120.1 no
C6 . C5 . H51 . 119.8 no
C5 . C6 . C1 . 120.4(4) yes
C5 . C6 . H61 . 119.7 no
C1 . C6 . H61 . 119.9 no
C8 . C7 . C12 . 118.9(3) yes
C8 . C7 . P1 . 121.7(2) yes
C12 . C7 . P1 . 119.4(2) yes
C7 . C8 . C9 . 119.7(3) yes
C7 . C8 . H81 . 120.1 no
C9 . C8 . H81 . 120.1 no
C8 . C9 . C10 . 120.4(4) yes
C8 . C9 . H91 . 119.4 no
C10 . C9 . H91 . 120.2 no
C9 . C10 . C11 . 120.3(3) yes
C9 . C10 . H101 . 119.7 no
C11 . C10 . H101 . 119.9 no
C10 . C11 . C12 . 119.4(3) yes
C10 . C11 . H111 . 119.8 no
C12 . C11 . H111 . 120.7 no
C7 . C12 . C11 . 121.2(3) yes
C7 . C12 . H121 . 118.6 no
C11 . C12 . H121 . 120.2 no
C14 . C13 . C18 . 118.5(3) yes
C14 . C13 . P2 . 120.6(2) yes
C18 . C13 . P2 . 120.8(2) yes
C13 . C14 . C15 . 120.4(4) yes
C13 . C14 . H141 . 119.5 no
C15 . C14 . H141 . 120.1 no
C14 . C15 . C16 . 120.7(4) yes
C14 . C15 . H151 . 119.5 no
C16 . C15 . H151 . 119.8 no
C15 . C16 . C17 . 119.8(3) yes
C15 . C16 . H161 . 120.6 no
C17 . C16 . H161 . 119.6 no
C16 . C17 . C18 . 120.0(3) yes
C16 . C17 . H171 . 120.6 no
C18 . C17 . H171 . 119.4 no
C17 . C18 . C13 . 120.7(3) yes
C17 . C18 . H181 . 120.0 no
C13 . C18 . H181 . 119.4 no
C20 . C19 . C24 . 118.9(3) yes
C20 . C19 . P2 . 120.6(3) yes
C24 . C19 . P2 . 120.5(2) yes
C19 . C20 . C21 . 120.7(4) yes
C19 . C20 . H201 . 119.7 no
C21 . C20 . H201 . 119.6 no
C20 . C21 . C22 . 120.0(4) yes
C20 . C21 . H211 . 119.6 no
C22 . C21 . H211 . 120.4 no
C21 . C22 . C23 . 120.4(4) yes
C21 . C22 . H221 . 119.5 no
C23 . C22 . H221 . 120.1 no
C22 . C23 . C24 . 119.8(4) yes
C22 . C23 . H231 . 119.6 no
C24 . C23 . H231 . 120.6 no
C23 . C24 . C19 . 120.2(4) yes
C23 . C24 . H241 . 119.4 no
C19 . C24 . H241 . 120.4 no
C26 . C25 . C30 . 119.6(3) yes
C26 . C25 . P3 . 119.1(2) yes
C30 . C25 . P3 . 120.8(3) yes
C25 . C26 . C27 . 119.5(4) yes
C25 . C26 . H261 . 119.3 no
C27 . C26 . H261 . 121.2 no
C26 . C27 . C28 . 120.2(4) yes
C26 . C27 . H271 . 120.2 no
C28 . C27 . H271 . 119.6 no
C27 . C28 . C29 . 120.3(4) yes
C27 . C28 . H281 . 120.1 no
C29 . C28 . H281 . 119.6 no
C28 . C29 . C30 . 120.5(4) yes
C28 . C29 . H291 . 119.4 no
C30 . C29 . H291 . 120.2 no
C29 . C30 . C25 . 119.9(4) yes
C29 . C30 . H301 . 120.8 no
C25 . C30 . H301 . 119.3 no
C32 . C31 . C36 . 118.9(3) yes
C32 . C31 . P3 . 119.2(2) yes
C36 . C31 . P3 . 121.8(2) yes
C31 . C32 . C33 . 120.4(3) yes
C31 . C32 . H321 . 119.2 no
C33 . C32 . H321 . 120.4 no
C32 . C33 . C34 . 120.3(4) yes
C32 . C33 . H331 . 119.5 no
C34 . C33 . H331 . 120.2 no
C33 . C34 . C35 . 120.2(3) yes
C33 . C34 . H341 . 120.7 no
C35 . C34 . H341 . 119.1 no
C34 . C35 . C36 . 120.1(3) yes
C34 . C35 . H351 . 120.4 no
C36 . C35 . H351 . 119.5 no
C31 . C36 . C35 . 120.2(3) yes
C31 . C36 . H361 . 119.5 no
C35 . C36 . H361 . 120.3 no
C38 . C37 . C42 . 119.0(4) yes
C38 . C37 . P4 . 119.7(3) yes
C42 . C37 . P4 . 121.2(3) yes
C37 . C38 . C39 . 121.0(4) yes
C37 . C38 . H381 . 118.7 no
C39 . C38 . H381 . 120.3 no
C38 . C39 . C40 . 119.5(5) yes
C38 . C39 . H391 . 120.5 no
C40 . C39 . H391 . 120.0 no
C39 . C40 . C41 . 120.8(4) yes
C39 . C40 . H401 . 118.7 no
C41 . C40 . H401 . 120.6 no
C40 . C41 . C42 . 119.8(4) yes
C40 . C41 . H411 . 120.8 no
C42 . C41 . H411 . 119.4 no
C37 . C42 . C41 . 119.8(4) yes
C37 . C42 . H421 . 120.0 no
C41 . C42 . H421 . 120.2 no
C44 . C43 . C48 . 119.1(3) yes
C44 . C43 . P4 . 122.1(3) yes
C48 . C43 . P4 . 118.7(3) yes
C43 . C44 . C45 . 119.7(4) yes
C43 . C44 . H441 . 119.5 no
C45 . C44 . H441 . 120.8 no
C44 . C45 . C46 . 120.4(4) yes
C44 . C45 . H451 . 119.3 no
C46 . C45 . H451 . 120.3 no
C45 . C46 . C47 . 120.4(4) yes
C45 . C46 . H461 . 119.9 no
C47 . C46 . H461 . 119.7 no
C46 . C47 . C48 . 120.2(4) yes
C46 . C47 . H471 . 119.7 no
C48 . C47 . H471 . 120.1 no
C47 . C48 . C43 . 120.1(4) yes
C47 . C48 . H481 . 120.1 no
C43 . C48 . H481 . 119.8 no
C50 . C49 . C54 . 119.4(3) yes
C50 . C49 . P5 . 121.7(3) yes
C54 . C49 . P5 . 118.9(2) yes
C49 . C50 . C51 . 119.3(4) yes
C49 . C50 . H501 . 120.4 no
C51 . C50 . H501 . 120.3 no
C50 . C51 . C52 . 120.2(4) yes
C50 . C51 . H511 . 119.7 no
C52 . C51 . H511 . 120.1 no
C51 . C52 . C53 . 120.9(3) yes
C51 . C52 . H521 . 118.6 no
C53 . C52 . H521 . 120.5 no
C52 . C53 . C54 . 119.4(4) yes
C52 . C53 . H531 . 121.1 no
C54 . C53 . H531 . 119.5 no
C49 . C54 . C53 . 120.8(3) yes
C49 . C54 . H541 . 120.1 no
C53 . C54 . H541 . 119.1 no
C56 . C55 . C60 . 119.1(3) yes
C56 . C55 . P5 . 121.6(2) yes
C60 . C55 . P5 . 119.3(2) yes
C55 . C56 . C57 . 120.5(3) yes
C55 . C56 . H561 . 119.0 no
C57 . C56 . H561 . 120.5 no
C56 . C57 . C58 . 120.0(3) yes
C56 . C57 . H571 . 120.2 no
C58 . C57 . H571 . 119.8 no
C57 . C58 . C59 . 119.6(3) yes
C57 . C58 . H581 . 119.4 no
C59 . C58 . H581 . 121.1 no
C58 . C59 . C60 . 120.5(3) yes
C58 . C59 . H591 . 119.6 no
C60 . C59 . H591 . 119.9 no
C55 . C60 . C59 . 120.3(3) yes
C55 . C60 . H601 . 119.2 no
C59 . C60 . H601 . 120.5 no
C62 . C61 . C63 . 118.6(3) yes
C62 . C61 . P6 . 119.9(3) yes
C63 . C61 . P6 . 121.5(3) yes
C61 . C62 . C64 . 120.8(4) yes
C61 . C62 . H621 . 118.4 no
C64 . C62 . H621 . 120.8 no
C61 . C63 . C65 . 120.3(4) yes
C61 . C63 . H631 . 119.2 no
C65 . C63 . H631 . 120.5 no
C62 . C64 . C66 . 119.7(4) yes
C62 . C64 . H641 . 119.3 no
C66 . C64 . H641 . 121.0 no
C63 . C65 . C66 . 120.7(4) yes
C63 . C65 . H651 . 119.9 no
C66 . C65 . H651 . 119.4 no
C64 . C66 . C65 . 119.9(4) yes
C64 . C66 . H661 . 119.1 no
C65 . C66 . H661 . 121.0 no
C68 . C67 . C72 . 120.0(4) yes
C68 . C67 . H671 . 119.7 no
C72 . C67 . H671 . 120.3 no
C67 . C68 . C69 . 119.2(3) yes
C67 . C68 . P6 . 119.9(3) yes
C69 . C68 . P6 . 120.8(3) yes
C68 . C69 . C70 . 120.2(4) yes
C68 . C69 . H691 . 119.3 no
C70 . C69 . H691 . 120.5 no
C69 . C70 . C71 . 120.1(5) yes
C69 . C70 . H701 . 119.4 no
C71 . C70 . H701 . 120.5 no
C70 . C71 . C72 . 120.2(4) yes
C70 . C71 . H711 . 119.3 no
C72 . C71 . H711 . 120.5 no
C67 . C72 . C71 . 120.2(5) yes
C67 . C72 . H721 . 119.5 no
C71 . C72 . H721 . 120.3 no
C74 . C73 . C78 . 120.2(3) yes
C74 . C73 . H731 . 119.7 no
C78 . C73 . H731 . 120.1 no
C73 . C74 . C75 . 120.1(3) yes
C73 . C74 . H741 . 118.8 no
C75 . C74 . H741 . 121.1 no
C74 . C75 . C76 . 120.3(3) yes
C74 . C75 . H751 . 119.6 no
C76 . C75 . H751 . 120.1 no
C75 . C76 . C77 . 119.5(3) yes
C75 . C76 . H761 . 119.5 no
C77 . C76 . H761 . 121.0 no
C76 . C77 . C78 . 120.7(3) yes
C76 . C77 . H771 . 119.9 no
C78 . C77 . H771 . 119.4 no
C73 . C78 . C77 . 119.1(3) yes
C73 . C78 . P7 . 121.9(2) yes
C77 . C78 . P7 . 118.9(2) yes
C80 . C79 . C84 . 119.0(3) yes
C80 . C79 . P7 . 120.7(2) yes
C84 . C79 . P7 . 120.4(2) yes
C79 . C80 . C81 . 120.0(3) yes
C79 . C80 . H801 . 120.8 no
C81 . C80 . H801 . 119.3 no
C80 . C81 . C82 . 120.6(4) yes
C80 . C81 . H811 . 119.9 no
C82 . C81 . H811 . 119.5 no
C81 . C82 . C83 . 119.8(3) yes
C81 . C82 . H821 . 121.0 no
C83 . C82 . H821 . 119.2 no
C82 . C83 . C84 . 120.3(4) yes
C82 . C83 . H831 . 119.6 no
C84 . C83 . H831 . 120.1 no
C79 . C84 . C83 . 120.3(3) yes
C79 . C84 . H841 . 119.1 no
C83 . C84 . H841 . 120.5 no
C86 . C85 . C90 . 118.5(3) yes
C86 . C85 . P8 . 121.1(3) yes
C90 . C85 . P8 . 120.4(2) yes
C85 . C86 . C87 . 119.8(4) yes
C85 . C86 . H861 . 120.1 no
C87 . C86 . H861 . 120.1 no
C86 . C87 . C88 . 120.7(4) yes
C86 . C87 . H871 . 120.7 no
C88 . C87 . H871 . 118.6 no
C87 . C88 . C89 . 120.2(4) yes
C87 . C88 . H881 . 119.6 no
C89 . C88 . H881 . 120.2 no
C88 . C89 . C90 . 120.0(4) yes
C88 . C89 . H891 . 121.3 no
C90 . C89 . H891 . 118.7 no
C85 . C90 . C89 . 120.7(3) yes
C85 . C90 . H901 . 119.6 no
C89 . C90 . H901 . 119.6 no
C92 . C91 . C96 . 119.4(4) yes
C92 . C91 . P8 . 120.6(3) yes
C96 . C91 . P8 . 119.7(3) yes
C91 . C92 . C93 . 120.0(5) yes
C91 . C92 . H921 . 119.6 no
C93 . C92 . H921 . 120.4 no
C92 . C93 . C94 . 119.2(6) yes
C92 . C93 . H931 . 119.8 no
C94 . C93 . H931 . 121.0 no
C93 . C94 . C95 . 121.0(5) yes
C93 . C94 . H941 . 119.3 no
C95 . C94 . H941 . 119.7 no
C94 . C95 . C96 . 120.5(6) yes
C94 . C95 . H951 . 118.6 no
C96 . C95 . H951 . 120.9 no
C91 . C96 . C95 . 120.0(6) yes
C91 . C96 . H961 . 120.1 no
C95 . C96 . H961 . 119.9 no
C98 . C97 . C102 . 120.1(4) yes
C98 . C97 . P9 . 120.8(3) yes
C102 . C97 . P9 . 119.0(3) yes
C97 . C98 . C99 . 121.2(4) yes
C97 . C98 . H981 . 119.2 no
C99 . C98 . H981 . 119.6 no
C98 . C99 . C100 . 119.7(4) yes
C98 . C99 . H991 . 119.1 no
C100 . C99 . H991 . 121.3 no
C99 . C100 . C101 . 119.8(4) yes
C99 . C100 . H1001 . 119.9 no
C101 . C100 . H1001 . 120.3 no
C100 . C101 . C102 . 119.7(4) yes
C100 . C101 . H1011 . 119.1 no
C102 . C101 . H1011 . 121.1 no
C97 . C102 . C101 . 119.5(4) yes
C97 . C102 . H1021 . 119.7 no
C101 . C102 . H1021 . 120.7 no
C104 . C103 . C108 . 119.7(3) yes
C104 . C103 . P9 . 119.4(2) yes
C108 . C103 . P9 . 120.9(3) yes
C103 . C104 . C105 . 120.4(4) yes
C103 . C104 . H1041 . 118.8 no
C105 . C104 . H1041 . 120.8 no
C104 . C105 . C106 . 119.9(4) yes
C104 . C105 . H1051 . 120.5 no
C106 . C105 . H1051 . 119.6 no
C105 . C106 . C107 . 119.9(4) yes
C105 . C106 . H1061 . 120.0 no
C107 . C106 . H1061 . 120.0 no
C106 . C107 . C108 . 121.1(4) yes
C106 . C107 . H1071 . 118.5 no
C108 . C107 . H1071 . 120.3 no
C107 . C108 . C103 . 118.9(4) yes
C107 . C108 . H1081 . 120.7 no
C103 . C108 . H1081 . 120.3 no
C110 . C109 . C114 . 118.0(3) yes
C110 . C109 . P10 . 121.5(3) yes
C114 . C109 . P10 . 120.3(3) yes
C109 . C110 . C111 . 120.5(4) yes
C109 . C110 . H1101 . 119.0 no
C111 . C110 . H1101 . 120.4 no
C110 . C111 . C112 . 120.7(4) yes
C110 . C111 . H1111 . 120.5 no
C112 . C111 . H1111 . 118.8 no
C111 . C112 . C113 . 120.1(4) yes
C111 . C112 . H1121 . 119.5 no
C113 . C112 . H1121 . 120.4 no
C112 . C113 . C114 . 119.5(4) yes
C112 . C113 . H1131 . 120.1 no
C114 . C113 . H1131 . 120.4 no
C113 . C114 . C109 . 121.2(4) yes
C113 . C114 . H1141 . 119.4 no
C109 . C114 . H1141 . 119.4 no
C116 . C115 . C120 . 120.1(4) yes
C116 . C115 . H1151 . 119.4 no
C120 . C115 . H1151 . 120.4 no
C115 . C116 . C117 . 118.3(3) yes
C115 . C116 . P10 . 120.8(3) yes
C117 . C116 . P10 . 120.8(3) yes
C116 . C117 . C118 . 121.0(4) yes
C116 . C117 . H1171 . 120.2 no
C118 . C117 . H1171 . 118.8 no
C117 . C118 . C119 . 120.0(4) yes
C117 . C118 . H1181 . 120.0 no
C119 . C118 . H1181 . 120.0 no
C118 . C119 . C120 . 120.4(4) yes
C118 . C119 . H1191 . 119.6 no
C120 . C119 . H1191 . 120.1 no
C115 . C120 . C119 . 120.2(5) yes
C115 . C120 . H1201 . 119.7 no
C119 . C120 . H1201 . 120.0 no
C122 . C121 . C126 . 120.3(4) yes
C122 . C121 . H1211 . 119.0 no
C126 . C121 . H1211 . 120.7 no
C121 . C122 . C123 . 120.1(4) yes
C121 . C122 . H1221 . 119.3 no
C123 . C122 . H1221 . 120.5 no
C122 . C123 . C124 . 119.7(4) yes
C122 . C123 . H1231 . 120.6 no
C124 . C123 . H1231 . 119.7 no
C123 . C124 . C125 . 120.6(4) yes
C123 . C124 . H1241 . 120.2 no
C125 . C124 . H1241 . 119.2 no
C124 . C125 . C126 . 120.4(4) yes
C124 . C125 . H1251 . 119.8 no
C126 . C125 . H1251 . 119.8 no
C125 . C126 . C121 . 118.7(3) yes
C125 . C126 . P11 . 119.6(3) yes
C121 . C126 . P11 . 121.7(3) yes
C128 . C127 . C132 . 119.2(3) yes
C128 . C127 . P11 . 119.8(2) yes
C132 . C127 . P11 . 121.0(2) yes
C127 . C128 . C129 . 120.0(4) yes
C127 . C128 . H1281 . 120.8 no
C129 . C128 . H1281 . 119.2 no
C128 . C129 . C130 . 120.0(4) yes
C128 . C129 . H1291 . 120.5 no
C130 . C129 . H1291 . 119.5 no
C129 . C130 . C131 . 120.3(4) yes
C129 . C130 . H1301 . 119.8 no
C131 . C130 . H1301 . 119.9 no
C130 . C131 . C132 . 120.3(4) yes
C130 . C131 . H1311 . 120.2 no
C132 . C131 . H1311 . 119.5 no
C127 . C132 . C131 . 120.1(3) yes
C127 . C132 . H1321 . 120.4 no
C131 . C132 . H1321 . 119.5 no
C134 . C133 . C138 . 119.3(3) yes
C134 . C133 . P12 . 120.5(2) yes
C138 . C133 . P12 . 120.2(3) yes
C133 . C134 . C135 . 120.4(3) yes
C133 . C134 . H1341 . 119.9 no
C135 . C134 . H1341 . 119.7 no
C134 . C135 . C136 . 119.9(4) yes
C134 . C135 . H1351 . 119.4 no
C136 . C135 . H1351 . 120.7 no
C135 . C136 . C137 . 120.1(3) yes
C135 . C136 . H1361 . 119.7 no
C137 . C136 . H1361 . 120.2 no
C136 . C137 . C138 . 120.4(3) yes
C136 . C137 . H1371 . 120.1 no
C138 . C137 . H1371 . 119.5 no
C133 . C138 . C137 . 120.0(4) yes
C133 . C138 . H1381 . 119.9 no
C137 . C138 . H1381 . 120.1 no
C140 . C139 . C144 . 118.3(3) yes
C140 . C139 . P12 . 121.1(2) yes
C144 . C139 . P12 . 120.6(3) yes
C139 . C140 . C141 . 121.0(3) yes
C139 . C140 . H1401 . 119.8 no
C141 . C140 . H1401 . 119.2 no
C140 . C141 . C142 . 119.9(4) yes
C140 . C141 . H1411 . 120.0 no
C142 . C141 . H1411 . 120.1 no
C141 . C142 . C143 . 120.2(3) yes
C141 . C142 . H1421 . 119.9 no
C143 . C142 . H1421 . 119.8 no
C142 . C143 . C144 . 120.1(4) yes
C142 . C143 . H1431 . 120.5 no
C144 . C143 . H1431 . 119.4 no
C143 . C144 . C139 . 120.5(4) yes
C143 . C144 . H1441 . 119.2 no
C139 . C144 . H1441 . 120.2 no
C146 . C145 . C150 . 118.9(3) yes
C146 . C145 . P13 . 120.8(3) yes
C150 . C145 . P13 . 120.3(3) yes
C145 . C146 . C147 . 120.5(4) yes
C145 . C146 . H1461 . 119.6 no
C147 . C146 . H1461 . 119.9 no
C146 . C147 . C148 . 120.4(4) yes
C146 . C147 . H1471 . 120.4 no
C148 . C147 . H1471 . 119.2 no
C147 . C148 . C149 . 119.7(4) yes
C147 . C148 . H1481 . 120.5 no
C149 . C148 . H1481 . 119.8 no
C148 . C149 . C150 . 121.3(5) yes
C148 . C149 . H1491 . 119.7 no
C150 . C149 . H1491 . 119.0 no
C149 . C150 . C145 . 119.1(5) yes
C149 . C150 . H1501 . 120.1 no
C145 . C150 . H1501 . 120.8 no
C152 . C151 . C156 . 118.5(3) yes
C152 . C151 . P13 . 120.5(3) yes
C156 . C151 . P13 . 121.0(3) yes
C151 . C152 . C153 . 119.6(4) yes
C151 . C152 . H1521 . 119.6 no
C153 . C152 . H1521 . 120.8 no
C152 . C153 . C154 . 120.6(4) yes
C152 . C153 . H1531 . 118.5 no
C154 . C153 . H1531 . 120.9 no
C153 . C154 . C155 . 120.3(4) yes
C153 . C154 . H1541 . 119.3 no
C155 . C154 . H1541 . 120.4 no
C154 . C155 . C156 . 119.7(4) yes
C154 . C155 . H1551 . 120.3 no
C156 . C155 . H1551 . 120.0 no
C151 . C156 . C155 . 121.4(4) yes
C151 . C156 . H1561 . 119.3 no
C155 . C156 . H1561 . 119.3 no
C158 . C157 . C162 . 119.0(3) yes
C158 . C157 . P14 . 120.5(2) yes
C162 . C157 . P14 . 120.5(2) yes
C157 . C158 . C159 . 120.8(3) yes
C157 . C158 . H1581 . 120.2 no
C159 . C158 . H1581 . 119.0 no
C158 . C159 . C160 . 119.8(3) yes
C158 . C159 . H1591 . 120.3 no
C160 . C159 . H1591 . 119.9 no
C159 . C160 . C161 . 120.3(3) yes
C159 . C160 . H1601 . 119.3 no
C161 . C160 . H1601 . 120.4 no
C160 . C161 . C162 . 120.2(3) yes
C160 . C161 . H1611 . 120.2 no
C162 . C161 . H1611 . 119.6 no
C157 . C162 . C161 . 119.9(3) yes
C157 . C162 . H1621 . 119.3 no
C161 . C162 . H1621 . 120.8 no
C164 . C163 . C168 . 119.0(3) yes
C164 . C163 . P14 . 120.3(2) yes
C168 . C163 . P14 . 120.7(2) yes
C163 . C164 . C165 . 119.9(3) yes
C163 . C164 . H1641 . 120.7 no
C165 . C164 . H1641 . 119.5 no
C164 . C165 . C166 . 120.3(3) yes
C164 . C165 . H1651 . 118.9 no
C166 . C165 . H1651 . 120.8 no
C165 . C166 . C167 . 120.5(3) yes
C165 . C166 . H1661 . 120.2 no
C167 . C166 . H1661 . 119.3 no
C166 . C167 . C168 . 120.1(3) yes
C166 . C167 . H1671 . 119.8 no
C168 . C167 . H1671 . 120.1 no
C163 . C168 . C167 . 120.2(3) yes
C163 . C168 . H1681 . 119.1 no
C167 . C168 . H1681 . 120.7 no
C170 . C169 . C173 . 119.1(3) yes
C170 . C169 . P15 . 121.6(2) yes
C173 . C169 . P15 . 119.3(2) yes
C169 . C170 . C171 . 120.4(3) yes
C169 . C170 . H1701 . 119.9 no
C171 . C170 . H1701 . 119.7 no
C170 . C171 . C172 . 120.1(3) yes
C170 . C171 . H1711 . 119.8 no
C172 . C171 . H1711 . 120.1 no
C171 . C172 . C174 . 120.3(3) yes
C171 . C172 . H1721 . 120.6 no
C174 . C172 . H1721 . 119.1 no
C169 . C173 . C174 . 119.9(3) yes
C169 . C173 . H1731 . 120.5 no
C174 . C173 . H1731 . 119.6 no
C173 . C174 . C172 . 120.1(3) yes
C173 . C174 . H1741 . 120.2 no
C172 . C174 . H1741 . 119.7 no
C176 . C175 . C180 . 119.1(3) yes
C176 . C175 . P15 . 120.1(3) yes
C180 . C175 . P15 . 120.7(3) yes
C175 . C176 . C177 . 119.0(4) yes
C175 . C176 . H1761 . 119.7 no
C177 . C176 . H1761 . 121.3 no
C176 . C177 . C178 . 121.3(4) yes
C176 . C177 . H1771 . 119.2 no
C178 . C177 . H1771 . 119.5 no
C177 . C178 . C179 . 119.9(4) yes
C177 . C178 . H1781 . 120.9 no
C179 . C178 . H1781 . 119.2 no
C178 . C179 . C180 . 120.7(5) yes
C178 . C179 . H1791 . 119.2 no
C180 . C179 . H1791 . 120.1 no
C175 . C180 . C179 . 120.1(4) yes
C175 . C180 . H1801 . 119.4 no
C179 . C180 . H1801 . 120.5 no
C182 . C181 . C186 . 118.9(3) yes
C182 . C181 . P16 . 121.0(3) yes
C186 . C181 . P16 . 120.1(2) yes
C181 . C182 . C183 . 120.0(4) yes
C181 . C182 . H1821 . 120.4 no
C183 . C182 . H1821 . 119.7 no
C182 . C183 . C184 . 120.6(4) yes
C182 . C183 . H1831 . 119.6 no
C184 . C183 . H1831 . 119.9 no
C183 . C184 . C185 . 120.4(3) yes
C183 . C184 . H1841 . 119.4 no
C185 . C184 . H1841 . 120.2 no
C184 . C185 . C186 . 119.4(4) yes
C184 . C185 . H1851 . 119.6 no
C186 . C185 . H1851 . 120.9 no
C181 . C186 . C185 . 120.8(4) yes
C181 . C186 . H1861 . 119.8 no
C185 . C186 . H1861 . 119.4 no
C188 . C187 . C192 . 118.7(3) yes
C188 . C187 . P16 . 118.9(2) yes
C192 . C187 . P16 . 122.3(2) yes
C187 . C188 . C189 . 120.6(3) yes
C187 . C188 . H1881 . 119.1 no
C189 . C188 . H1881 . 120.3 no
C188 . C189 . C190 . 120.3(3) yes
C188 . C189 . H1891 . 120.0 no
C190 . C189 . H1891 . 119.8 no
C189 . C190 . C191 . 119.8(3) yes
C189 . C190 . H1901 . 119.8 no
C191 . C190 . H1901 . 120.4 no
C190 . C191 . C192 . 121.1(3) yes
C190 . C191 . H1911 . 118.4 no
C192 . C191 . H1911 . 120.6 no
C191 . C192 . C187 . 119.6(3) yes
C191 . C192 . H1921 . 119.5 no
C187 . C192 . H1921 . 121.0 no
C194 . C193 . C198 . 120.0(3) yes
C194 . C193 . P18 . 119.7(3) yes
C198 . C193 . P18 . 120.2(3) yes
C193 . C194 . C195 . 119.7(5) yes
C193 . C194 . H1941 . 120.2 no
C195 . C194 . H1941 . 120.0 no
C194 . C195 . C196 . 120.5(5) yes
C194 . C195 . H1951 . 119.5 no
C196 . C195 . H1951 . 120.0 no
C195 . C196 . C197 . 120.6(4) yes
C195 . C196 . H1961 . 119.6 no
C197 . C196 . H1961 . 119.8 no
C196 . C197 . C198 . 119.8(5) yes
C196 . C197 . H1971 . 120.6 no
C198 . C197 . H1971 . 119.7 no
C197 . C198 . C193 . 119.4(5) yes
C197 . C198 . H1981 . 120.3 no
C193 . C198 . H1981 . 120.3 no
C200 . C199 . C204 . 119.1(3) yes
C200 . C199 . P18 . 122.5(3) yes
C204 . C199 . P18 . 118.4(2) yes
C199 . C200 . C201 . 119.7(4) yes
C199 . C200 . H2001 . 121.0 no
C201 . C200 . H2001 . 119.3 no
C200 . C201 . C202 . 121.8(4) yes
C200 . C201 . H2011 . 118.9 no
C202 . C201 . H2011 . 119.3 no
C201 . C202 . C203 . 118.7(3) yes
C201 . C202 . H2021 . 120.8 no
C203 . C202 . H2021 . 120.5 no
C202 . C203 . C204 . 120.7(4) yes
C202 . C203 . H2031 . 119.3 no
C204 . C203 . H2031 . 120.1 no
C203 . C204 . C199 . 120.1(4) yes
C203 . C204 . H2041 . 119.1 no
C199 . C204 . H2041 . 120.8 no
C206 . C205 . C210 . 119.9(3) yes
C206 . C205 . P17 . 119.7(3) yes
C210 . C205 . P17 . 120.4(3) yes
C205 . C206 . C207 . 119.9(5) yes
C205 . C206 . H2061 . 120.4 no
C207 . C206 . H2061 . 119.7 no
C206 . C207 . C208 . 119.7(5) yes
C206 . C207 . H2071 . 120.3 no
C208 . C207 . H2071 . 119.9 no
C207 . C208 . C209 . 121.0(4) yes
C207 . C208 . H2081 . 119.2 no
C209 . C208 . H2081 . 119.8 no
C208 . C209 . C210 . 119.9(5) yes
C208 . C209 . H2091 . 120.9 no
C210 . C209 . H2091 . 119.2 no
C209 . C210 . C205 . 119.6(5) yes
C209 . C210 . H2101 . 120.3 no
C205 . C210 . H2101 . 120.2 no
C212 . C211 . C216 . 118.6(3) yes
C212 . C211 . P17 . 119.5(2) yes
C216 . C211 . P17 . 121.9(2) yes
C211 . C212 . C213 . 120.2(3) yes
C211 . C212 . H2121 . 119.2 no
C213 . C212 . H2121 . 120.6 no
C212 . C213 . C214 . 120.7(3) yes
C212 . C213 . H2131 . 119.6 no
C214 . C213 . H2131 . 119.8 no
C213 . C214 . C215 . 119.3(3) yes
C213 . C214 . H2141 . 121.0 no
C215 . C214 . H2141 . 119.7 no
C214 . C215 . C216 . 120.6(3) yes
C214 . C215 . H2151 . 120.4 no
C216 . C215 . H2151 . 119.0 no
C211 . C216 . C215 . 120.6(3) yes
C211 . C216 . H2161 . 120.2 no
C215 . C216 . H2161 . 119.2 no
O19 . B1 . O22 . 120.4(3) yes
O19 . B1 . O24 . 120.4(3) yes
O22 . B1 . O24 . 119.2(3) yes
O19 . B1 . Zn1 . 37.07(12) yes
O22 . B1 . Zn1 . 83.37(16) yes
O24 . B1 . Zn1 . 157.1(2) yes
O19 . B1 . Zn6 . 41.64(13) yes
O22 . B1 . Zn6 . 162.0(2) yes
O24 . B1 . Zn6 . 78.81(15) yes
Zn1 . B1 . Zn6 . 78.62(8) yes
O21 . B2 . O23 . 119.1(2) yes
O21 . B2 . O24 . 121.2(2) yes
O23 . B2 . O24 . 119.6(2) yes
O21 . B2 . Zn4 . 41.57(12) yes
O23 . B2 . Zn4 . 77.64(15) yes
O24 . B2 . Zn4 . 162.6(2) yes
O21 . B2 . Zn5 . 37.49(12) yes
O23 . B2 . Zn5 . 156.6(2) yes
O24 . B2 . Zn5 . 83.73(15) yes
Zn4 . B2 . Zn5 . 78.99(8) yes
O20 . B3 . O22 . 118.5(3) yes
O20 . B3 . O23 . 121.8(3) yes
O22 . B3 . O23 . 119.7(3) yes
O20 . B3 . Zn2 . 42.79(13) yes
O22 . B3 . Zn2 . 76.41(15) yes
O23 . B3 . Zn2 . 162.3(2) yes
O20 . B3 . Zn3 . 37.60(13) yes
O22 . B3 . Zn3 . 156.1(2) yes
O23 . B3 . Zn3 . 84.18(16) yes
Zn2 . B3 . Zn3 . 79.93(8) yes
O44 . B4 . O47 . 120.8(3) yes
O44 . B4 . O49 . 119.6(3) yes
O47 . B4 . O49 . 119.6(2) yes
O44 . B4 . Zn7 . 40.41(12) yes
O47 . B4 . Zn7 . 161.2(2) yes
O49 . B4 . Zn7 . 79.24(15) yes
O44 . B4 . Zn8 . 38.64(12) yes
O47 . B4 . Zn8 . 82.17(15) yes
O49 . B4 . Zn8 . 158.2(2) yes
Zn7 . B4 . Zn8 . 79.02(8) yes
O46 . B5 . O48 . 119.1(3) yes
O46 . B5 . O49 . 121.6(3) yes
O48 . B5 . O49 . 119.4(3) yes
O46 . B5 . Zn11 . 41.88(12) yes
O48 . B5 . Zn11 . 77.20(15) yes
O49 . B5 . Zn11 . 163.4(2) yes
O46 . B5 . Zn12 . 38.35(12) yes
O48 . B5 . Zn12 . 157.4(2) yes
O49 . B5 . Zn12 . 83.24(16) yes
Zn11 . B5 . Zn12 . 80.23(8) yes
O45 . B6 . O47 . 120.3(3) yes
O45 . B6 . O48 . 120.4(3) yes
O47 . B6 . O48 . 119.3(3) yes
O45 . B6 . Zn9 . 41.04(12) yes
O47 . B6 . Zn9 . 79.31(15) yes
O48 . B6 . Zn9 . 161.2(2) yes
O45 . B6 . Zn10 . 37.57(12) yes
O47 . B6 . Zn10 . 157.3(2) yes
O48 . B6 . Zn10 . 83.03(16) yes
Zn9 . B6 . Zn10 . 78.23(8) yes
P1 . O1 . Zn1 . 132.14(13) yes
P1 . O2 . Zn6 . 130.35(12) yes
P2 . O3 . Zn6 . 134.95(13) yes
P2 . O4 . Zn5 . 138.39(13) yes
P3 . O5 . Zn6 . 146.29(14) yes
P3 . O6 . Zn5 . 135.64(13) yes
P4 . O7 . Zn5 . 130.36(12) yes
P4 . O8 . Zn4 . 134.45(13) yes
P5 . O9 . Zn4 . 141.54(13) yes
P5 . O10 . Zn3 . 132.69(13) yes
P6 . O11 . Zn4 . 135.92(13) yes
P6 . O12 . Zn3 . 139.92(13) yes
P7 . O13 . Zn3 . 127.48(12) yes
P7 . O14 . Zn2 . 128.95(12) yes
P8 . O15 . Zn2 . 149.46(14) yes
P8 . O16 . Zn1 . 137.95(16) yes
P9 . O17 . Zn2 . 128.44(14) yes
P9 . O18 . Zn1 . 146.75(16) yes
B1 . O19 . Zn1 . 118.75(18) yes
B1 . O19 . Zn6 . 111.63(18) yes
Zn1 . O19 . Zn6 . 129.37(10) yes
B3 . O20 . Zn2 . 109.85(18) yes
B3 . O20 . Zn3 . 117.90(18) yes
Zn2 . O20 . Zn3 . 131.04(10) yes
B2 . O21 . Zn4 . 111.81(17) yes
B2 . O21 . Zn5 . 118.15(17) yes
Zn4 . O21 . Zn5 . 129.87(10) yes
B3 . O22 . B1 . 120.5(2) yes
B3 . O22 . Zn2 . 74.30(15) yes
B1 . O22 . Zn2 . 162.78(18) yes
B3 . O23 . B2 . 120.3(2) yes
B1 . O24 . B2 . 120.4(2) yes
P10 . O25 . Zn7 . 126.46(12) yes
P10 . O26 . Zn8 . 129.09(12) yes
P11 . O27 . Zn8 . 133.97(12) yes
P11 . O28 . Zn9 . 144.13(13) yes
P12 . O29 . Zn8 . 140.59(13) yes
P12 . O30 . Zn9 . 130.01(12) yes
P13 . O31 . Zn9 . 128.40(12) yes
P13 . O32 . Zn10 . 133.12(12) yes
P14 . O33 . Zn10 . 148.20(13) yes
P14 . O34 . Zn11 . 133.02(13) yes
P15 . O36 . Zn10 . 131.15(12) yes
P15 . O37 . Zn11 . 148.53(13) yes
P16 . O38 . Zn11 . 129.35(12) yes
P16 . O39 . Zn12 . 128.66(12) yes
P17 . O40 . Zn12 . 136.81(13) yes
P17 . O41 . Zn7 . 136.38(13) yes
P18 . O42 . Zn12 . 139.70(13) yes
P18 . O43 . Zn7 . 140.36(13) yes
B4 . O44 . Zn7 . 113.51(17) yes
B4 . O44 . Zn8 . 116.25(17) yes
Zn7 . O44 . Zn8 . 130.16(10) yes
B6 . O45 . Zn9 . 112.52(17) yes
B6 . O45 . Zn10 . 117.97(18) yes
Zn9 . O45 . Zn10 . 128.52(10) yes
B5 . O46 . Zn11 . 111.57(17) yes
B5 . O46 . Zn12 . 116.89(17) yes
Zn11 . O46 . Zn12 . 131.53(10) yes
B6 . O47 . B4 . 120.7(2) yes
B5 . O48 . B6 . 120.7(2) yes
B4 . O49 . B5 . 120.3(2) yes
C7 . P1 . C1 . 106.55(14) yes
C7 . P1 . O2 . 108.74(13) yes
C1 . P1 . O2 . 108.07(13) yes
C7 . P1 . O1 . 108.79(13) yes
C1 . P1 . O1 . 106.81(13) yes
O2 . P1 . O1 . 117.36(11) yes
C7 . P1 . Zn1 . 104.61(9) yes
C1 . P1 . Zn1 . 131.83(10) yes
O2 . P1 . Zn1 . 95.33(8) yes
O1 . P1 . Zn1 . 27.08(8) yes
C7 . P1 . Zn6 . 106.47(10) yes
C1 . P1 . Zn6 . 132.71(10) yes
O2 . P1 . Zn6 . 28.08(7) yes
O1 . P1 . Zn6 . 93.37(8) yes
Zn1 . P1 . Zn6 . 68.578(16) yes
C19 . P2 . C13 . 108.98(13) yes
C19 . P2 . O3 . 107.27(13) yes
C13 . P2 . O3 . 106.44(13) yes
C19 . P2 . O4 . 108.87(13) yes
C13 . P2 . O4 . 105.48(13) yes
O3 . P2 . O4 . 119.44(12) yes
C19 . P2 . Zn5 . 97.65(10) yes
C13 . P2 . Zn5 . 128.98(10) yes
O3 . P2 . Zn5 . 105.86(8) yes
O4 . P2 . Zn5 . 23.50(8) yes
C19 . P2 . Zn6 . 93.02(10) yes
C13 . P2 . Zn6 . 131.73(10) yes
O3 . P2 . Zn6 . 25.41(8) yes
O4 . P2 . Zn6 . 107.01(8) yes
Zn5 . P2 . Zn6 . 87.482(19) yes
C31 . P3 . C25 . 108.62(14) yes
C31 . P3 . O6 . 108.12(13) yes
C25 . P3 . O6 . 107.09(13) yes
C31 . P3 . O5 . 108.87(13) yes
C25 . P3 . O5 . 105.90(13) yes
O6 . P3 . O5 . 117.91(12) yes
C31 . P3 . Zn5 . 95.45(10) yes
C25 . P3 . Zn5 . 132.16(10) yes
O6 . P3 . Zn5 . 25.07(8) yes
O5 . P3 . Zn5 . 104.23(8) yes
C43 . P4 . C37 . 108.11(15) yes
C43 . P4 . O7 . 107.93(13) yes
C37 . P4 . O7 . 108.05(14) yes
C43 . P4 . O8 . 107.38(13) yes
C37 . P4 . O8 . 107.72(15) yes
O7 . P4 . O8 . 117.34(12) yes
C43 . P4 . Zn4 . 128.68(10) yes
C37 . P4 . Zn4 . 107.92(11) yes
O7 . P4 . Zn4 . 94.08(8) yes
O8 . P4 . Zn4 . 25.76(8) yes
C49 . P5 . C55 . 105.98(13) yes
C49 . P5 . O10 . 107.30(13) yes
C55 . P5 . O10 . 107.34(13) yes
C49 . P5 . O9 . 109.39(13) yes
C55 . P5 . O9 . 106.82(12) yes
O10 . P5 . O9 . 119.27(12) yes
C49 . P5 . Zn3 . 93.20(9) yes
C55 . P5 . Zn3 . 133.87(10) yes
O10 . P5 . Zn3 . 26.71(8) yes
O9 . P5 . Zn3 . 105.44(8) yes
C68 . P6 . C61 . 106.96(14) yes
C68 . P6 . O12 . 109.63(14) yes
C61 . P6 . O12 . 107.19(13) yes
C68 . P6 . O11 . 107.68(14) yes
C61 . P6 . O11 . 106.86(13) yes
O12 . P6 . O11 . 117.99(13) yes
C68 . P6 . Zn4 . 96.53(10) yes
C61 . P6 . Zn4 . 131.76(10) yes
O12 . P6 . Zn4 . 103.36(9) yes
O11 . P6 . Zn4 . 24.90(8) yes
C79 . P7 . C78 . 106.90(13) yes
C79 . P7 . O13 . 108.18(13) yes
C78 . P7 . O13 . 110.49(12) yes
C79 . P7 . O14 . 109.43(13) yes
C78 . P7 . O14 . 104.48(13) yes
O13 . P7 . O14 . 116.92(11) yes
C79 . P7 . Zn2 . 97.70(9) yes
C78 . P7 . Zn2 . 133.40(10) yes
O13 . P7 . Zn2 . 97.96(8) yes
O14 . P7 . Zn2 . 29.01(7) yes
C79 . P7 . Zn3 . 102.08(10) yes
C78 . P7 . Zn3 . 138.11(9) yes
O13 . P7 . Zn3 . 29.94(7) yes
O14 . P7 . Zn3 . 93.36(8) yes
Zn2 . P7 . Zn3 . 69.551(16) yes
C85 . P8 . C91 . 103.34(14) yes
C85 . P8 . O15 . 108.61(14) yes
C91 . P8 . O15 . 108.07(16) yes
C85 . P8 . O16 . 107.17(15) yes
C91 . P8 . O16 . 109.36(17) yes
O15 . P8 . O16 . 119.15(13) yes
C85 . P8 . Zn1 . 128.09(10) yes
C91 . P8 . Zn1 . 109.34(11) yes
O15 . P8 . Zn1 . 98.30(8) yes
O16 . P8 . Zn1 . 23.70(9) yes
C97 . P9 . C103 . 106.94(14) yes
C97 . P9 . O17 . 105.03(15) yes
C103 . P9 . O17 . 108.13(13) yes
C97 . P9 . O18 . 109.53(17) yes
C103 . P9 . O18 . 107.83(16) yes
O17 . P9 . O18 . 118.81(13) yes
C97 . P9 . Zn2 . 91.28(11) yes
C103 . P9 . Zn2 . 137.36(10) yes
O17 . P9 . Zn2 . 29.24(8) yes
O18 . P9 . Zn2 . 101.34(10) yes
C109 . P10 . C116 . 108.63(15) yes
C109 . P10 . O26 . 107.82(14) yes
C116 . P10 . O26 . 107.17(13) yes
C109 . P10 . O25 . 107.86(14) yes
C116 . P10 . O25 . 107.76(14) yes
O26 . P10 . O25 . 117.36(12) yes
C109 . P10 . Zn7 . 95.89(10) yes
C116 . P10 . Zn7 . 137.82(11) yes
O26 . P10 . Zn7 . 96.71(8) yes
O25 . P10 . Zn7 . 30.41(8) yes
C127 . P11 . C126 . 107.32(14) yes
C127 . P11 . O27 . 108.18(13) yes
C126 . P11 . O27 . 108.49(12) yes
C127 . P11 . O28 . 110.12(13) yes
C126 . P11 . O28 . 105.44(13) yes
O27 . P11 . O28 . 116.89(12) yes
C127 . P11 . Zn8 . 99.14(10) yes
C126 . P11 . Zn8 . 134.10(10) yes
O27 . P11 . Zn8 . 26.04(7) yes
O28 . P11 . Zn8 . 99.47(8) yes
C133 . P12 . C139 . 107.72(13) yes
C133 . P12 . O30 . 107.01(13) yes
C139 . P12 . O30 . 107.42(13) yes
C133 . P12 . O29 . 109.46(13) yes
C139 . P12 . O29 . 106.36(13) yes
O30 . P12 . O29 . 118.45(12) yes
C133 . P12 . Zn9 . 88.65(9) yes
C139 . P12 . Zn9 . 134.74(10) yes
O30 . P12 . Zn9 . 28.26(7) yes
O29 . P12 . Zn9 . 107.16(8) yes
C151 . P13 . C145 . 108.72(14) yes
C151 . P13 . O31 . 107.24(13) yes
C145 . P13 . O31 . 107.62(13) yes
C151 . P13 . O32 . 109.44(14) yes
C145 . P13 . O32 . 106.29(14) yes
O31 . P13 . O32 . 117.29(11) yes
C151 . P13 . Zn9 . 100.75(10) yes
C145 . P13 . Zn9 . 134.99(11) yes
O31 . P13 . Zn9 . 29.23(7) yes
O32 . P13 . Zn9 . 94.58(8) yes
C151 . P13 . Zn10 . 109.48(10) yes
C145 . P13 . Zn10 . 127.89(11) yes
O31 . P13 . Zn10 . 93.34(8) yes
O32 . P13 . Zn10 . 26.53(7) yes
Zn9 . P13 . Zn10 . 68.333(16) yes
C157 . P14 . C163 . 106.32(13) yes
C157 . P14 . O34 . 107.88(13) yes
C163 . P14 . O34 . 107.40(13) yes
C157 . P14 . O33 . 108.15(13) yes
C163 . P14 . O33 . 107.58(13) yes
O34 . P14 . O33 . 118.87(12) yes
C157 . P14 . Zn11 . 104.47(9) yes
C163 . P14 . Zn11 . 131.70(10) yes
O34 . P14 . Zn11 . 26.48(8) yes
O33 . P14 . Zn11 . 96.87(8) yes
C169 . P15 . C175 . 104.94(13) yes
C169 . P15 . O36 . 106.66(12) yes
C175 . P15 . O36 . 108.97(14) yes
C169 . P15 . O37 . 107.58(13) yes
C175 . P15 . O37 . 108.47(14) yes
O36 . P15 . O37 . 119.30(12) yes
C169 . P15 . Zn10 . 134.12(10) yes
C175 . P15 . Zn10 . 99.31(10) yes
O36 . P15 . Zn10 . 27.66(8) yes
O37 . P15 . Zn10 . 100.59(8) yes
C187 . P16 . C181 . 107.29(13) yes
C187 . P16 . O39 . 109.57(12) yes
C181 . P16 . O39 . 108.68(13) yes
C187 . P16 . O38 . 105.12(12) yes
C181 . P16 . O38 . 108.79(13) yes
O39 . P16 . O38 . 116.98(11) yes
C187 . P16 . Zn11 . 133.42(10) yes
C181 . P16 . Zn11 . 99.08(10) yes
O39 . P16 . Zn11 . 96.84(7) yes
O38 . P16 . Zn11 . 28.74(7) yes
C187 . P16 . Zn12 . 137.09(9) yes
C181 . P16 . Zn12 . 101.34(10) yes
O39 . P16 . Zn12 . 29.15(7) yes
O38 . P16 . Zn12 . 94.81(8) yes
Zn11 . P16 . Zn12 . 69.937(16) yes
C211 . P17 . C205 . 106.64(13) yes
C211 . P17 . O41 . 106.20(13) yes
C205 . P17 . O41 . 109.15(14) yes
C211 . P17 . O40 . 107.04(12) yes
C205 . P17 . O40 . 108.56(14) yes
O41 . P17 . O40 . 118.62(12) yes
C211 . P17 . Zn7 . 130.60(10) yes
C205 . P17 . Zn7 . 95.08(11) yes
O41 . P17 . Zn7 . 24.66(8) yes
O40 . P17 . Zn7 . 107.02(8) yes
C211 . P17 . Zn12 . 131.43(10) yes
C205 . P17 . Zn12 . 97.04(10) yes
O41 . P17 . Zn12 . 104.95(8) yes
O40 . P17 . Zn12 . 24.39(8) yes
Zn7 . P17 . Zn12 . 87.167(19) yes
C193 . P18 . C199 . 109.51(13) yes
C193 . P18 . O42 . 108.63(14) yes
C199 . P18 . O42 . 106.63(12) yes
C193 . P18 . O43 . 108.38(14) yes
C199 . P18 . O43 . 105.59(13) yes
O42 . P18 . O43 . 117.88(12) yes
C193 . P18 . Zn7 . 96.80(10) yes
C199 . P18 . Zn7 . 127.88(10) yes
O42 . P18 . Zn7 . 106.15(8) yes
O43 . P18 . Zn7 . 22.30(8) yes
C193 . P18 . Zn12 . 100.72(10) yes
C199 . P18 . Zn12 . 128.92(9) yes
O42 . P18 . Zn12 . 22.77(8) yes
O43 . P18 . Zn12 . 102.44(9) yes
Zn7 . P18 . Zn12 . 86.319(19) yes
O19 . Zn1 . O1 . 99.94(8) yes
O19 . Zn1 . O18 . 117.80(11) yes
O1 . Zn1 . O18 . 108.76(10) yes
O19 . Zn1 . O16 . 112.56(11) yes
O1 . Zn1 . O16 . 112.39(10) yes
O18 . Zn1 . O16 . 105.47(12) yes
O19 . Zn1 . B1 . 24.18(8) yes
O1 . Zn1 . B1 . 124.05(9) yes
O18 . Zn1 . B1 . 103.61(11) yes
O16 . Zn1 . B1 . 100.87(11) yes
O19 . Zn1 . P1 . 80.66(6) yes
O1 . Zn1 . P1 . 20.78(6) yes
O18 . Zn1 . P1 . 111.71(8) yes
O16 . Zn1 . P1 . 127.86(7) yes
B1 . Zn1 . P1 . 104.32(6) yes
O19 . Zn1 . P8 . 115.00(6) yes
O1 . Zn1 . P8 . 127.17(6) yes
O18 . Zn1 . P8 . 89.17(9) yes
O16 . Zn1 . P8 . 18.35(7) yes
B1 . Zn1 . P8 . 97.03(7) yes
P1 . Zn1 . P8 . 145.05(2) yes
B3 . Zn2 . O20 . 27.37(9) yes
B3 . Zn2 . O14 . 125.03(9) yes
O20 . Zn2 . O14 . 97.75(8) yes
B3 . Zn2 . O17 . 90.06(9) yes
O20 . Zn2 . O17 . 103.80(9) yes
O14 . Zn2 . O17 . 111.04(9) yes
B3 . Zn2 . O15 . 106.84(10) yes
O20 . Zn2 . O15 . 119.30(10) yes
O14 . Zn2 . O15 . 107.74(9) yes
O17 . Zn2 . O15 . 115.76(9) yes
B3 . Zn2 . P9 . 99.79(7) yes
O20 . Zn2 . P9 . 120.30(6) yes
O14 . Zn2 . P9 . 119.01(6) yes
O17 . Zn2 . P9 . 22.31(7) yes
O15 . Zn2 . P9 . 93.62(7) yes
B3 . Zn2 . O22 . 29.29(8) yes
O20 . Zn2 . O22 . 56.41(7) yes
O14 . Zn2 . O22 . 154.11(7) yes
O17 . Zn2 . O22 . 80.00(8) yes
O15 . Zn2 . O22 . 86.49(8) yes
B3 . Zn2 . P7 . 105.31(7) yes
O20 . Zn2 . P7 . 78.09(6) yes
O14 . Zn2 . P7 . 22.04(6) yes
O17 . Zn2 . P7 . 125.49(7) yes
O15 . Zn2 . P7 . 109.12(7) yes
P9 . Zn2 . O22 . 80.30(4) yes
P9 . Zn2 . P7 . 138.94(2) yes
O22 . Zn2 . P7 . 133.13(4) yes
O13 . Zn3 . O20 . 100.49(8) yes
O13 . Zn3 . O12 . 110.34(9) yes
O20 . Zn3 . O12 . 108.10(9) yes
O13 . Zn3 . B3 . 124.98(9) yes
O20 . Zn3 . B3 . 24.50(9) yes
O12 . Zn3 . B3 . 96.05(9) yes
O13 . Zn3 . O10 . 115.67(9) yes
O20 . Zn3 . O10 . 108.78(9) yes
O12 . Zn3 . O10 . 112.54(9) yes
B3 . Zn3 . O10 . 95.28(9) yes
O13 . Zn3 . P7 . 22.58(6) yes
O20 . Zn3 . P7 . 78.23(6) yes
O12 . Zn3 . P7 . 114.12(6) yes
B3 . Zn3 . P7 . 102.64(7) yes
O10 . Zn3 . P7 . 127.37(6) yes
O13 . Zn3 . P5 . 127.67(6) yes
O20 . Zn3 . P5 . 117.06(6) yes
O12 . Zn3 . P5 . 91.96(7) yes
B3 . Zn3 . P5 . 97.22(7) yes
O10 . Zn3 . P5 . 20.60(6) yes
P7 . Zn3 . P5 . 144.86(2) yes
B2 . Zn4 . O21 . 26.62(8) yes
B2 . Zn4 . O8 . 126.36(9) yes
O21 . Zn4 . O8 . 99.74(8) yes
B2 . Zn4 . O9 . 101.85(9) yes
O21 . Zn4 . O9 . 115.21(9) yes
O8 . Zn4 . O9 . 109.10(9) yes
B2 . Zn4 . O11 . 102.25(9) yes
O21 . Zn4 . O11 . 116.07(9) yes
O8 . Zn4 . O11 . 108.04(9) yes
O9 . Zn4 . O11 . 108.04(9) yes
B2 . Zn4 . P4 . 106.76(6) yes
O21 . Zn4 . P4 . 80.15(5) yes
O8 . Zn4 . P4 . 19.79(6) yes
O9 . Zn4 . P4 . 115.62(6) yes
O11 . Zn4 . P4 . 119.85(6) yes
B2 . Zn4 . P6 . 86.08(6) yes
O21 . Zn4 . P6 . 104.83(6) yes
O8 . Zn4 . P6 . 126.75(7) yes
O9 . Zn4 . P6 . 101.85(6) yes
O11 . Zn4 . P6 . 19.18(6) yes
P4 . Zn4 . P6 . 135.97(2) yes
O21 . Zn5 . O7 . 100.46(8) yes
O21 . Zn5 . O6 . 113.22(8) yes
O7 . Zn5 . O6 . 115.49(9) yes
O21 . Zn5 . O4 . 113.48(9) yes
O7 . Zn5 . O4 . 110.41(9) yes
O6 . Zn5 . O4 . 104.13(9) yes
O21 . Zn5 . B2 . 24.36(8) yes
O7 . Zn5 . B2 . 124.61(9) yes
O6 . Zn5 . B2 . 100.91(8) yes
O4 . Zn5 . B2 . 98.42(9) yes
O21 . Zn5 . P3 . 97.79(6) yes
O7 . Zn5 . P3 . 132.37(7) yes
O6 . Zn5 . P3 . 19.29(6) yes
O4 . Zn5 . P3 . 101.66(6) yes
B2 . Zn5 . P3 . 82.41(6) yes
O21 . Zn5 . P2 . 116.51(6) yes
O7 . Zn5 . P2 . 124.63(6) yes
O6 . Zn5 . P2 . 87.04(6) yes
O4 . Zn5 . P2 . 18.11(6) yes
B2 . Zn5 . P2 . 96.06(6) yes
P3 . Zn5 . P2 . 83.556(19) yes
B1 . Zn6 . O19 . 26.73(9) yes
B1 . Zn6 . O2 . 128.43(9) yes
O19 . Zn6 . O2 . 101.87(8) yes
B1 . Zn6 . O3 . 95.88(9) yes
O19 . Zn6 . O3 . 108.93(9) yes
O2 . Zn6 . O3 . 115.04(9) yes
B1 . Zn6 . O5 . 97.22(10) yes
O19 . Zn6 . O5 . 111.62(9) yes
O2 . Zn6 . O5 . 106.50(9) yes
O3 . Zn6 . O5 . 112.43(9) yes
B1 . Zn6 . P1 . 107.27(7) yes
O19 . Zn6 . P1 . 81.10(6) yes
O2 . Zn6 . P1 . 21.57(6) yes
O3 . Zn6 . P1 . 128.52(6) yes
O5 . Zn6 . P1 . 109.44(6) yes
B1 . Zn6 . P2 . 98.77(7) yes
O19 . Zn6 . P2 . 118.79(6) yes
O2 . Zn6 . P2 . 124.31(6) yes
O3 . Zn6 . P2 . 19.64(6) yes
O5 . Zn6 . P2 . 92.79(7) yes
P1 . Zn6 . P2 . 142.74(2) yes
O44 . Zn7 . B4 . 26.08(8) yes
O44 . Zn7 . O25 . 100.33(8) yes
B4 . Zn7 . O25 . 126.40(9) yes
O44 . Zn7 . O41 . 111.88(9) yes
B4 . Zn7 . O41 . 97.37(9) yes
O25 . Zn7 . O41 . 114.82(9) yes
O44 . Zn7 . O43 . 116.20(9) yes
B4 . Zn7 . O43 . 102.24(9) yes
O25 . Zn7 . O43 . 108.00(9) yes
O41 . Zn7 . O43 . 105.84(9) yes
O44 . Zn7 . P10 . 80.20(5) yes
B4 . Zn7 . P10 . 105.91(6) yes
O25 . Zn7 . P10 . 23.13(6) yes
O41 . Zn7 . P10 . 112.81(6) yes
O43 . Zn7 . P10 . 127.86(7) yes
O44 . Zn7 . P17 . 120.14(6) yes
B4 . Zn7 . P17 . 99.33(7) yes
O25 . Zn7 . P17 . 124.99(7) yes
O41 . Zn7 . P17 . 18.96(6) yes
O43 . Zn7 . P17 . 87.04(7) yes
O44 . Zn7 . P18 . 103.80(6) yes
B4 . Zn7 . P18 . 86.28(6) yes
O25 . Zn7 . P18 . 123.97(7) yes
O41 . Zn7 . P18 . 101.60(6) yes
O43 . Zn7 . P18 . 17.34(6) yes
O44 . Zn7 . Zn8 . 24.89(5) yes
B4 . Zn7 . Zn8 . 50.95(6) yes
O25 . Zn7 . Zn8 . 75.54(6) yes
O41 . Zn7 . Zn8 . 121.06(6) yes
O43 . Zn7 . Zn8 . 126.60(7) yes
P10 . Zn7 . P17 . 129.13(2) yes
P10 . Zn7 . P18 . 141.14(2) yes
P17 . Zn7 . P18 . 82.893(19) yes
P10 . Zn7 . Zn8 . 55.482(15) yes
P17 . Zn7 . Zn8 . 135.872(17) yes
P18 . Zn7 . Zn8 . 120.070(18) yes
O44 . Zn8 . O26 . 99.80(8) yes
O44 . Zn8 . O27 . 113.64(8) yes
O26 . Zn8 . O27 . 107.62(9) yes
O44 . Zn8 . B4 . 25.11(8) yes
O26 . Zn8 . B4 . 124.90(9) yes
O27 . Zn8 . B4 . 101.06(8) yes
O44 . Zn8 . O29 . 116.59(9) yes
O26 . Zn8 . O29 . 111.60(9) yes
O27 . Zn8 . O29 . 107.21(9) yes
B4 . Zn8 . O29 . 102.99(9) yes
O44 . Zn8 . Zn7 . 24.95(5) yes
O26 . Zn8 . Zn7 . 74.87(6) yes
O27 . Zn8 . Zn7 . 120.86(6) yes
B4 . Zn8 . Zn7 . 50.03(6) yes
O29 . Zn8 . Zn7 . 127.20(7) yes
O44 . Zn8 . P11 . 101.92(6) yes
O26 . Zn8 . P11 . 126.97(7) yes
O27 . Zn8 . P11 . 20.00(6) yes
B4 . Zn8 . P11 . 84.42(6) yes
O29 . Zn8 . P11 . 100.59(6) yes
Zn7 . Zn8 . P11 . 116.828(17) yes
B6 . Zn9 . O45 . 26.44(9) yes
B6 . Zn9 . O31 . 127.72(9) yes
O45 . Zn9 . O31 . 101.30(8) yes
B6 . Zn9 . O30 . 96.31(9) yes
O45 . Zn9 . O30 . 111.40(8) yes
O31 . Zn9 . O30 . 112.51(9) yes
B6 . Zn9 . O28 . 99.04(9) yes
O45 . Zn9 . O28 . 111.89(8) yes
O31 . Zn9 . O28 . 109.91(8) yes
O30 . Zn9 . O28 . 109.64(9) yes
B6 . Zn9 . P13 . 106.96(7) yes
O45 . Zn9 . P13 . 80.72(6) yes
O31 . Zn9 . P13 . 22.37(6) yes
O30 . Zn9 . P13 . 129.28(6) yes
O28 . Zn9 . P13 . 110.25(6) yes
B6 . Zn9 . P12 . 102.23(7) yes
O45 . Zn9 . P12 . 124.03(6) yes
O31 . Zn9 . P12 . 120.81(6) yes
O30 . Zn9 . P12 . 21.73(6) yes
O28 . Zn9 . P12 . 87.99(6) yes
P13 . Zn9 . P12 . 142.14(2) yes
O45 . Zn10 . O32 . 99.59(8) yes
O45 . Zn10 . O36 . 105.31(9) yes
O32 . Zn10 . O36 . 119.31(9) yes
O45 . Zn10 . B6 . 24.46(8) yes
O32 . Zn10 . B6 . 123.86(9) yes
O36 . Zn10 . B6 . 93.21(9) yes
O45 . Zn10 . O33 . 124.96(9) yes
O32 . Zn10 . O33 . 106.26(9) yes
O36 . Zn10 . O33 . 102.84(9) yes
B6 . Zn10 . O33 . 109.28(9) yes
O45 . Zn10 . P15 . 114.21(6) yes
O32 . Zn10 . P15 . 131.66(6) yes
O36 . Zn10 . P15 . 21.19(6) yes
B6 . Zn10 . P15 . 95.33(6) yes
O33 . Zn10 . P15 . 82.27(6) yes
O45 . Zn10 . P13 . 79.24(6) yes
O32 . Zn10 . P13 . 20.35(6) yes
O36 . Zn10 . P13 . 125.20(6) yes
B6 . Zn10 . P13 . 103.55(6) yes
O33 . Zn10 . P13 . 119.01(6) yes
P15 . Zn10 . P13 . 143.51(2) yes
B5 . Zn11 . O46 . 26.54(9) yes
B5 . Zn11 . O38 . 124.93(9) yes
O46 . Zn11 . O38 . 98.39(8) yes
B5 . Zn11 . O37 . 101.53(9) yes
O46 . Zn11 . O37 . 115.51(9) yes
O38 . Zn11 . O37 . 110.96(9) yes
B5 . Zn11 . O34 . 98.01(9) yes
O46 . Zn11 . O34 . 110.13(9) yes
O38 . Zn11 . O34 . 108.16(9) yes
O37 . Zn11 . O34 . 112.63(9) yes
B5 . Zn11 . P16 . 104.93(7) yes
O46 . Zn11 . P16 . 78.70(5) yes
O38 . Zn11 . P16 . 21.92(6) yes
O37 . Zn11 . P16 . 111.34(6) yes
O34 . Zn11 . P16 . 124.32(6) yes
B5 . Zn11 . P14 . 101.87(7) yes
O46 . Zn11 . P14 . 121.33(6) yes
O38 . Zn11 . P14 . 119.35(6) yes
O37 . Zn11 . P14 . 92.17(6) yes
O34 . Zn11 . P14 . 20.50(6) yes
P16 . Zn11 . P14 . 139.43(2) yes
O46 . Zn12 . O39 . 99.99(8) yes
O46 . Zn12 . B5 . 24.76(8) yes
O39 . Zn12 . B5 . 124.73(9) yes
O46 . Zn12 . O42 . 112.21(9) yes
O39 . Zn12 . O42 . 109.23(8) yes
B5 . Zn12 . O42 . 99.45(9) yes
O46 . Zn12 . O40 . 111.14(8) yes
O39 . Zn12 . O40 . 115.08(8) yes
B5 . Zn12 . O40 . 97.55(9) yes
O42 . Zn12 . O40 . 109.02(9) yes
O46 . Zn12 . P16 . 78.93(5) yes
O39 . Zn12 . P16 . 22.19(6) yes
B5 . Zn12 . P16 . 103.41(7) yes
O42 . Zn12 . P16 . 111.27(6) yes
O40 . Zn12 . P16 . 130.20(6) yes
O46 . Zn12 . P17 . 116.10(6) yes
O39 . Zn12 . P17 . 128.21(6) yes
B5 . Zn12 . P17 . 96.41(7) yes
O42 . Zn12 . P17 . 90.82(7) yes
O40 . Zn12 . P17 . 18.80(6) yes
O46 . Zn12 . P18 . 102.03(6) yes
O39 . Zn12 . P18 . 126.23(6) yes
B5 . Zn12 . P18 . 84.99(7) yes
O42 . Zn12 . P18 . 17.53(6) yes
O40 . Zn12 . P18 . 101.40(6) yes
P16 . Zn12 . P17 . 146.98(2) yes
P16 . Zn12 . P18 . 124.82(2) yes
P17 . Zn12 . P18 . 82.601(19) yes
C329 . O325 . C326 . 107.70(7) yes
O325 . C329 . C328 . 106.09(6) yes
O325 . C329 . H3291 . 108.7 no
C328 . C329 . H3291 . 105.8 no
O325 . C329 . H3292 . 112.7 no
C328 . C329 . H3292 . 113.2 no
H3291 . C329 . H3292 . 110.0 no
C329 . C328 . C327 . 105.72(7) yes
C329 . C328 . H3282 . 112.3 no
C327 . C328 . H3282 . 111.4 no
C329 . C328 . H3281 . 106.5 no
C327 . C328 . H3281 . 109.4 no
H3282 . C328 . H3281 . 111.3 no
C328 . C327 . C326 . 105.78(7) yes
C328 . C327 . H3272 . 112.3 no
C326 . C327 . H3272 . 104.4 no
C328 . C327 . H3271 . 110.0 no
C326 . C327 . H3271 . 107.9 no
H3272 . C327 . H3271 . 115.7 no
C327 . C326 . O325 . 106.07(6) yes
C327 . C326 . H3261 . 102.4 no
O325 . C326 . H3261 . 107.8 no
C327 . C326 . H3262 . 114.1 no
O325 . C326 . H3262 . 112.6 no
H3261 . C326 . H3262 . 113.1 no
C323 . O322 . C321 . 107.78(7) yes
O322 . C323 . C324 . 106.10(6) yes
O322 . C323 . H3231 . 106.8 no
C324 . C323 . H3231 . 110.4 no
O322 . C323 . H3232 . 112.1 no
C324 . C323 . H3232 . 110.5 no
H3231 . C323 . H3232 . 110.8 no
C323 . C324 . C320 . 105.67(7) yes
C323 . C324 . H3241 . 112.5 no
C320 . C324 . H3241 . 111.4 no
C323 . C324 . H3242 . 106.2 no
C320 . C324 . H3242 . 107.4 no
H3241 . C324 . H3242 . 113.1 no
C324 . C320 . C321 . 105.71(7) yes
C324 . C320 . H3202 . 111.7 no
C321 . C320 . H3202 . 109.2 no
C324 . C320 . H3201 . 112.1 no
C321 . C320 . H3201 . 110.0 no
H3202 . C320 . H3201 . 108.1 no
C309 . O305 . C306 . 107.85(7) yes
O305 . C309 . C308 . 106.19(6) yes
O305 . C309 . H3092 . 108.8 no
C308 . C309 . H3092 . 110.0 no
O305 . C309 . H3091 . 106.8 no
C308 . C309 . H3091 . 111.5 no
H3092 . C309 . H3091 . 113.1 no
C309 . C308 . C307 . 105.62(7) yes
C309 . C308 . H3081 . 106.8 no
C307 . C308 . H3081 . 108.4 no
C309 . C308 . H3082 . 112.4 no
C307 . C308 . H3082 . 112.5 no
H3081 . C308 . H3082 . 110.7 no
C308 . C307 . C306 . 105.56(7) yes
C308 . C307 . H3072 . 111.5 no
C306 . C307 . H3072 . 114.9 no
C308 . C307 . H3071 . 108.8 no
C306 . C307 . H3071 . 104.5 no
H3072 . C307 . H3071 . 111.1 no
C307 . C306 . O305 . 106.11(6) yes
C307 . C306 . H3061 . 109.7 no
O305 . C306 . H3061 . 108.4 no
C307 . C306 . H3062 . 111.8 no
O305 . C306 . H3062 . 111.5 no
H3061 . C306 . H3062 . 109.4 no
C304 . O300 . C301 . 108.00(7) yes
O300 . C304 . C303 . 106.22(6) yes
O300 . C304 . H3042 . 109.3 no
C303 . C304 . H3042 . 110.2 no
O300 . C304 . H3041 . 110.5 no
C303 . C304 . H3041 . 111.6 no
H3042 . C304 . H3041 . 109.0 no
C304 . C303 . C302 . 105.66(7) yes
C304 . C303 . H3031 . 111.6 no
C302 . C303 . H3031 . 110.7 no
C304 . C303 . H3032 . 109.2 no
C302 . C303 . H3032 . 110.8 no
H3031 . C303 . H3032 . 108.9 no
C303 . C302 . C301 . 105.68(7) yes
C303 . C302 . H3022 . 108.7 no
C301 . C302 . H3022 . 110.7 no
C303 . C302 . H3021 . 113.6 no
C301 . C302 . H3021 . 110.6 no
H3022 . C302 . H3021 . 107.6 no
C302 . C301 . O300 . 106.25(6) yes
C302 . C301 . H3011 . 113.1 no
O300 . C301 . H3011 . 108.1 no
C302 . C301 . H3012 . 110.2 no
O300 . C301 . H3012 . 110.8 no
H3011 . C301 . H3012 . 108.3 no
C334 . O330 . C331 . 107.73(7) yes
C311 . O310 . C314 . 107.81(7) yes
C338 . O339 . C335 . 107.77(5) yes
O339 . C338 . C337 . 106.03(4) yes
O339 . C338 . H3381 . 106.1 no
C337 . C338 . H3381 . 105.8 no
O339 . C338 . H3382 . 115.4 no
C337 . C338 . H3382 . 113.0 no
H3381 . C338 . H3382 . 109.8 no
C338 . C337 . C336 . 105.64(5) yes
C338 . C337 . H3371 . 109.1 no
C336 . C337 . H3371 . 110.1 no
C338 . C337 . H3372 . 110.5 no
C336 . C337 . H3372 . 113.9 no
H3371 . C337 . H3372 . 107.5 no
C311 . C312 . C313 . 105.77(7) yes
C311 . C312 . H3122 . 109.4 no
C313 . C312 . H3122 . 111.3 no
C311 . C312 . H3121 . 109.5 no
C313 . C312 . H3121 . 110.7 no
H3122 . C312 . H3121 . 110.0 no
C333 . C332 . C331 . 105.77(7) yes
C333 . C332 . H3322 . 108.6 no
C331 . C332 . H3322 . 110.3 no
C333 . C332 . H3321 . 110.2 no
C331 . C332 . H3321 . 112.1 no
H3322 . C332 . H3321 . 109.6 no
C320 . C321 . O322 . 106.21(6) yes
C320 . C321 . H3211 . 108.6 no
O322 . C321 . H3211 . 109.4 no
C320 . C321 . H3212 . 110.0 no
O322 . C321 . H3212 . 109.3 no
H3211 . C321 . H3212 . 113.1 no
C332 . C333 . C334 . 105.80(7) yes
C332 . C333 . H3331 . 109.1 no
C334 . C333 . H3331 . 112.2 no
C332 . C333 . H3332 . 106.3 no
C334 . C333 . H3332 . 109.5 no
H3331 . C333 . H3332 . 113.5 no
C333 . C334 . O330 . 106.14(6) yes
C333 . C334 . H3342 . 110.7 no
O330 . C334 . H3342 . 112.2 no
C333 . C334 . H3341 . 106.2 no
O330 . C334 . H3341 . 105.4 no
H3342 . C334 . H3341 . 115.5 no
C332 . C331 . O330 . 106.12(6) yes
C332 . C331 . H3311 . 112.4 no
O330 . C331 . H3311 . 112.5 no
C332 . C331 . H3312 . 106.4 no
O330 . C331 . H3312 . 109.3 no
H3311 . C331 . H3312 . 110.0 no
C337 . C336 . C335 . 105.74(5) yes
C337 . C336 . H3362 . 114.2 no
C335 . C336 . H3362 . 110.2 no
C337 . C336 . H3361 . 110.3 no
C335 . C336 . H3361 . 104.7 no
H3362 . C336 . H3361 . 111.1 no
C336 . C335 . O339 . 106.13(4) yes
C336 . C335 . H3351 . 110.0 no
O339 . C335 . H3351 . 111.2 no
C336 . C335 . H3352 . 109.5 no
O339 . C335 . H3352 . 111.3 no
H3351 . C335 . H3352 . 108.6 no
C312 . C311 . O310 . 106.21(6) yes
C312 . C311 . H3112 . 108.3 no
O310 . C311 . H3112 . 109.4 no
C312 . C311 . H3111 . 109.0 no
O310 . C311 . H3111 . 109.4 no
H3112 . C311 . H3111 . 114.2 no
C312 . C313 . C314 . 105.75(7) yes
C312 . C313 . H3132 . 108.3 no
C314 . C313 . H3132 . 109.4 no
C312 . C313 . H3131 . 109.4 no
C314 . C313 . H3131 . 113.7 no
H3132 . C313 . H3131 . 110.0 no
C313 . C314 . O310 . 106.18(6) yes
C313 . C314 . H3141 . 108.5 no
O310 . C314 . H3141 . 110.6 no
C313 . C314 . H3142 . 112.5 no
O310 . C314 . H3142 . 108.4 no
H3141 . C314 . H3142 . 110.6 no
C356 . O355 . C359 . 107.80(7) yes
C316 . O315 . C319 . 107.80(7) yes
O355 . C356 . C357 . 106.14(6) yes
O355 . C356 . H3561 . 109.0 no
C357 . C356 . H3561 . 111.1 no
O355 . C356 . H3562 . 110.1 no
C357 . C356 . H3562 . 110.5 no
H3561 . C356 . H3562 . 109.9 no
O315 . C316 . C317 . 106.04(6) yes
O315 . C316 . H3162 . 110.5 no
C317 . C316 . H3162 . 112.0 no
O315 . C316 . H3161 . 110.2 no
C317 . C316 . H3161 . 107.8 no
H3162 . C316 . H3161 . 110.2 no
C356 . C357 . C358 . 105.70(7) yes
C356 . C357 . H3572 . 110.9 no
C358 . C357 . H3572 . 111.4 no
C356 . C357 . H3571 . 110.6 no
C358 . C357 . H3571 . 110.3 no
H3572 . C357 . H3571 . 107.9 no
C316 . C317 . C318 . 105.63(7) yes
C316 . C317 . H3171 . 110.9 no
C318 . C317 . H3171 . 109.9 no
C316 . C317 . H3172 . 110.3 no
C318 . C317 . H3172 . 111.1 no
H3171 . C317 . H3172 . 109.0 no
C357 . C358 . C359 . 105.68(7) yes
C357 . C358 . H3582 . 110.6 no
C359 . C358 . H3582 . 110.6 no
C357 . C358 . H3581 . 111.4 no
C359 . C358 . H3581 . 110.0 no
H3582 . C358 . H3581 . 108.6 no
C317 . C318 . C319 . 105.68(7) yes
C317 . C318 . H3181 . 110.9 no
C319 . C318 . H3181 . 110.4 no
C317 . C318 . H3182 . 111.0 no
C319 . C318 . H3182 . 108.3 no
H3181 . C318 . H3182 . 110.5 no
C358 . C359 . O355 . 106.11(6) yes
C358 . C359 . H3592 . 108.4 no
O355 . C359 . H3592 . 111.1 no
C358 . C359 . H3591 . 111.7 no
O355 . C359 . H3591 . 108.8 no
H3592 . C359 . H3591 . 110.6 no
C318 . C319 . O315 . 106.10(6) yes
C318 . C319 . H3191 . 109.4 no
O315 . C319 . H3191 . 111.6 no
C318 . C319 . H3192 . 109.9 no
O315 . C319 . H3192 . 110.1 no
H3191 . C319 . H3192 . 109.6 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
C1 . C2 . 1.382(5) yes
C1 . C6 . 1.381(5) yes
C1 . P1 . 1.797(3) yes
C2 . C3 . 1.392(5) yes
C2 . H21 . 0.938 no
C3 . C4 . 1.360(7) yes
C3 . H31 . 0.939 no
C4 . C5 . 1.372(7) yes
C4 . H41 . 0.924 no
C5 . C6 . 1.390(6) yes
C5 . H51 . 0.939 no
C6 . H61 . 0.931 no
C7 . C8 . 1.383(5) yes
C7 . C12 . 1.395(4) yes
C7 . P1 . 1.806(3) yes
C8 . C9 . 1.387(5) yes
C8 . H81 . 0.935 no
C9 . C10 . 1.383(6) yes
C9 . H91 . 0.918 no
C10 . C11 . 1.372(6) yes
C10 . H101 . 0.917 no
C11 . C12 . 1.376(5) yes
C11 . H111 . 0.929 no
C12 . H121 . 0.929 no
C13 . C14 . 1.384(5) yes
C13 . C18 . 1.383(4) yes
C13 . P2 . 1.803(3) yes
C14 . C15 . 1.379(5) yes
C14 . H141 . 0.934 no
C15 . C16 . 1.366(6) yes
C15 . H151 . 0.940 no
C16 . C17 . 1.372(6) yes
C16 . H161 . 0.933 no
C17 . C18 . 1.385(5) yes
C17 . H171 . 0.930 no
C18 . H181 . 0.940 no
C19 . C20 . 1.381(5) yes
C19 . C24 . 1.389(5) yes
C19 . P2 . 1.807(3) yes
C20 . C21 . 1.391(5) yes
C20 . H201 . 0.921 no
C21 . C22 . 1.370(7) yes
C21 . H211 . 0.937 no
C22 . C23 . 1.374(7) yes
C22 . H221 . 0.934 no
C23 . C24 . 1.399(5) yes
C23 . H231 . 0.931 no
C24 . H241 . 0.926 no
C25 . C26 . 1.385(5) yes
C25 . C30 . 1.387(5) yes
C25 . P3 . 1.799(3) yes
C26 . C27 . 1.398(5) yes
C26 . H261 . 0.942 no
C27 . C28 . 1.373(7) yes
C27 . H271 . 0.935 no
C28 . C29 . 1.361(7) yes
C28 . H281 . 0.930 no
C29 . C30 . 1.390(5) yes
C29 . H291 . 0.924 no
C30 . H301 . 0.942 no
C31 . C32 . 1.384(5) yes
C31 . C36 . 1.391(4) yes
C31 . P3 . 1.802(3) yes
C32 . C33 . 1.384(5) yes
C32 . H321 . 0.943 no
C33 . C34 . 1.365(6) yes
C33 . H331 . 0.935 no
C34 . C35 . 1.376(6) yes
C34 . H341 . 0.952 no
C35 . C36 . 1.383(5) yes
C35 . H351 . 0.923 no
C36 . H361 . 0.934 no
C37 . C38 . 1.388(5) yes
C37 . C42 . 1.388(5) yes
C37 . P4 . 1.799(3) yes
C38 . C39 . 1.382(6) yes
C38 . H381 . 0.929 no
C39 . C40 . 1.357(8) yes
C39 . H391 . 0.935 no
C40 . C41 . 1.390(8) yes
C40 . H401 . 0.918 no
C41 . C42 . 1.383(6) yes
C41 . H411 . 0.938 no
C42 . H421 . 0.930 no
C43 . C44 . 1.383(5) yes
C43 . C48 . 1.389(5) yes
C43 . P4 . 1.805(3) yes
C44 . C45 . 1.405(6) yes
C44 . H441 . 0.937 no
C45 . C46 . 1.352(7) yes
C45 . H451 . 0.947 no
C46 . C47 . 1.371(7) yes
C46 . H461 . 0.927 no
C47 . C48 . 1.389(5) yes
C47 . H471 . 0.933 no
C48 . H481 . 0.939 no
C49 . C50 . 1.390(5) yes
C49 . C54 . 1.393(5) yes
C49 . P5 . 1.804(3) yes
C50 . C51 . 1.395(5) yes
C50 . H501 . 0.942 no
C51 . C52 . 1.373(6) yes
C51 . H511 . 0.935 no
C52 . C53 . 1.374(6) yes
C52 . H521 . 0.937 no
C53 . C54 . 1.379(5) yes
C53 . H531 . 0.942 no
C54 . H541 . 0.926 no
C55 . C56 . 1.388(4) yes
C55 . C60 . 1.388(4) yes
C55 . P5 . 1.804(3) yes
C56 . C57 . 1.390(5) yes
C56 . H561 . 0.918 no
C57 . C58 . 1.378(5) yes
C57 . H571 . 0.939 no
C58 . C59 . 1.388(5) yes
C58 . H581 . 0.943 no
C59 . C60 . 1.378(5) yes
C59 . H591 . 0.911 no
C60 . H601 . 0.927 no
C61 . C62 . 1.381(5) yes
C61 . C63 . 1.376(5) yes
C61 . P6 . 1.801(3) yes
C62 . C64 . 1.394(5) yes
C62 . H621 . 0.939 no
C63 . C65 . 1.394(5) yes
C63 . H631 . 0.937 no
C64 . C66 . 1.373(7) yes
C64 . H641 . 0.928 no
C65 . C66 . 1.357(7) yes
C65 . H651 . 0.925 no
C66 . H661 . 0.932 no
C67 . C68 . 1.385(5) yes
C67 . C72 . 1.392(6) yes
C67 . H671 . 0.924 no
C68 . C69 . 1.383(5) yes
C68 . P6 . 1.807(3) yes
C69 . C70 . 1.389(6) yes
C69 . H691 . 0.941 no
C70 . C71 . 1.370(8) yes
C70 . H701 . 0.934 no
C71 . C72 . 1.368(8) yes
C71 . H711 . 0.934 no
C72 . H721 . 0.927 no
C73 . C74 . 1.388(5) yes
C73 . C78 . 1.393(4) yes
C73 . H731 . 0.933 no
C74 . C75 . 1.389(6) yes
C74 . H741 . 0.912 no
C75 . C76 . 1.381(5) yes
C75 . H751 . 0.947 no
C76 . C77 . 1.394(4) yes
C76 . H761 . 0.931 no
C77 . C78 . 1.392(4) yes
C77 . H771 . 0.941 no
C78 . P7 . 1.805(3) yes
C79 . C80 . 1.383(5) yes
C79 . C84 . 1.398(5) yes
C79 . P7 . 1.806(3) yes
C80 . C81 . 1.394(5) yes
C80 . H801 . 0.947 no
C81 . C82 . 1.376(6) yes
C81 . H811 . 0.929 no
C82 . C83 . 1.374(6) yes
C82 . H821 . 0.927 no
C83 . C84 . 1.386(5) yes
C83 . H831 . 0.918 no
C84 . H841 . 0.931 no
C85 . C86 . 1.386(5) yes
C85 . C90 . 1.383(5) yes
C85 . P8 . 1.798(3) yes
C86 . C87 . 1.389(6) yes
C86 . H861 . 0.927 no
C87 . C88 . 1.354(6) yes
C87 . H871 . 0.923 no
C88 . C89 . 1.364(6) yes
C88 . H881 . 0.928 no
C89 . C90 . 1.381(5) yes
C89 . H891 . 0.927 no
C90 . H901 . 0.952 no
C91 . C92 . 1.394(6) yes
C91 . C96 . 1.391(6) yes
C91 . P8 . 1.797(4) yes
C92 . C93 . 1.389(6) yes
C92 . H921 . 0.937 no
C93 . C94 . 1.389(9) yes
C93 . H931 . 0.937 no
C94 . C95 . 1.358(10) yes
C94 . H941 . 0.927 no
C95 . C96 . 1.380(8) yes
C95 . H951 . 0.950 no
C96 . H961 . 0.924 no
C97 . C98 . 1.350(5) yes
C97 . C102 . 1.398(5) yes
C97 . P9 . 1.839(4) yes
C98 . C99 . 1.373(6) yes
C98 . H981 . 0.959 no
C99 . C100 . 1.390(7) yes
C99 . H991 . 0.932 no
C100 . C101 . 1.386(7) yes
C100 . H1001 . 0.948 no
C101 . C102 . 1.385(6) yes
C101 . H1011 . 0.981 no
C102 . H1021 . 0.969 no
C103 . C104 . 1.386(5) yes
C103 . C108 . 1.383(5) yes
C103 . P9 . 1.811(3) yes
C104 . C105 . 1.387(5) yes
C104 . H1041 . 0.952 no
C105 . C106 . 1.371(6) yes
C105 . H1051 . 0.930 no
C106 . C107 . 1.367(7) yes
C106 . H1061 . 0.917 no
C107 . C108 . 1.396(6) yes
C107 . H1071 . 0.912 no
C108 . H1081 . 0.925 no
C109 . C110 . 1.386(5) yes
C109 . C114 . 1.379(5) yes
C109 . P10 . 1.800(3) yes
C110 . C111 . 1.380(6) yes
C110 . H1101 . 0.918 no
C111 . C112 . 1.360(7) yes
C111 . H1111 . 0.926 no
C112 . C113 . 1.366(7) yes
C112 . H1121 . 0.927 no
C113 . C114 . 1.392(6) yes
C113 . H1131 . 0.931 no
C114 . H1141 . 0.951 no
C115 . C116 . 1.362(6) yes
C115 . C120 . 1.404(6) yes
C115 . H1151 . 0.922 no
C116 . C117 . 1.386(5) yes
C116 . P10 . 1.793(3) yes
C117 . C118 . 1.392(5) yes
C117 . H1171 . 0.947 no
C118 . C119 . 1.337(7) yes
C118 . H1181 . 0.942 no
C119 . C120 . 1.364(8) yes
C119 . H1191 . 0.939 no
C120 . H1201 . 0.926 no
C121 . C122 . 1.394(6) yes
C121 . C126 . 1.365(5) yes
C121 . H1211 . 0.928 no
C122 . C123 . 1.370(7) yes
C122 . H1221 . 0.935 no
C123 . C124 . 1.341(6) yes
C123 . H1231 . 0.927 no
C124 . C125 . 1.391(5) yes
C124 . H1241 . 0.920 no
C125 . C126 . 1.377(5) yes
C125 . H1251 . 0.942 no
C126 . P11 . 1.798(3) yes
C127 . C128 . 1.387(5) yes
C127 . C132 . 1.383(4) yes
C127 . P11 . 1.802(3) yes
C128 . C129 . 1.388(5) yes
C128 . H1281 . 0.932 no
C129 . C130 . 1.367(6) yes
C129 . H1291 . 0.935 no
C130 . C131 . 1.370(6) yes
C130 . H1301 . 0.940 no
C131 . C132 . 1.380(5) yes
C131 . H1311 . 0.927 no
C132 . H1321 . 0.929 no
C133 . C134 . 1.394(5) yes
C133 . C138 . 1.391(4) yes
C133 . P12 . 1.806(3) yes
C134 . C135 . 1.389(5) yes
C134 . H1341 . 0.930 no
C135 . C136 . 1.381(6) yes
C135 . H1351 . 0.937 no
C136 . C137 . 1.380(6) yes
C136 . H1361 . 0.937 no
C137 . C138 . 1.390(5) yes
C137 . H1371 . 0.927 no
C138 . H1381 . 0.930 no
C139 . C140 . 1.377(5) yes
C139 . C144 . 1.378(5) yes
C139 . P12 . 1.798(3) yes
C140 . C141 . 1.386(5) yes
C140 . H1401 . 0.925 no
C141 . C142 . 1.353(6) yes
C141 . H1411 . 0.935 no
C142 . C143 . 1.372(7) yes
C142 . H1421 . 0.939 no
C143 . C144 . 1.380(6) yes
C143 . H1431 . 0.925 no
C144 . H1441 . 0.934 no
C145 . C146 . 1.380(5) yes
C145 . C150 . 1.383(5) yes
C145 . P13 . 1.800(3) yes
C146 . C147 . 1.391(5) yes
C146 . H1461 . 0.950 no
C147 . C148 . 1.349(7) yes
C147 . H1471 . 0.944 no
C148 . C149 . 1.361(8) yes
C148 . H1481 . 0.926 no
C149 . C150 . 1.393(6) yes
C149 . H1491 . 0.942 no
C150 . H1501 . 0.941 no
C151 . C152 . 1.394(5) yes
C151 . C156 . 1.385(5) yes
C151 . P13 . 1.805(3) yes
C152 . C153 . 1.398(5) yes
C152 . H1521 . 0.947 no
C153 . C154 . 1.370(6) yes
C153 . H1531 . 0.925 no
C154 . C155 . 1.369(6) yes
C154 . H1541 . 0.932 no
C155 . C156 . 1.383(5) yes
C155 . H1551 . 0.931 no
C156 . H1561 . 0.926 no
C157 . C158 . 1.387(4) yes
C157 . C162 . 1.393(4) yes
C157 . P14 . 1.799(3) yes
C158 . C159 . 1.388(5) yes
C158 . H1581 . 0.913 no
C159 . C160 . 1.367(5) yes
C159 . H1591 . 0.927 no
C160 . C161 . 1.385(6) yes
C160 . H1601 . 0.934 no
C161 . C162 . 1.388(5) yes
C161 . H1611 . 0.928 no
C162 . H1621 . 0.924 no
C163 . C164 . 1.399(4) yes
C163 . C168 . 1.393(4) yes
C163 . P14 . 1.796(3) yes
C164 . C165 . 1.383(5) yes
C164 . H1641 . 0.940 no
C165 . C166 . 1.377(6) yes
C165 . H1651 . 0.922 no
C166 . C167 . 1.369(6) yes
C166 . H1661 . 0.917 no
C167 . C168 . 1.388(5) yes
C167 . H1671 . 0.915 no
C168 . H1681 . 0.923 no
C169 . C170 . 1.384(4) yes
C169 . C173 . 1.394(4) yes
C169 . P15 . 1.798(3) yes
C170 . C171 . 1.384(5) yes
C170 . H1701 . 0.919 no
C171 . C172 . 1.377(5) yes
C171 . H1711 . 0.935 no
C172 . C174 . 1.371(5) yes
C172 . H1721 . 0.948 no
C173 . C174 . 1.394(5) yes
C173 . H1731 . 0.939 no
C174 . H1741 . 0.941 no
C175 . C176 . 1.392(5) yes
C175 . C180 . 1.398(5) yes
C175 . P15 . 1.796(3) yes
C176 . C177 . 1.399(6) yes
C176 . H1761 . 0.935 no
C177 . C178 . 1.362(8) yes
C177 . H1771 . 0.918 no
C178 . C179 . 1.365(8) yes
C178 . H1781 . 0.930 no
C179 . C180 . 1.383(5) yes
C179 . H1791 . 0.922 no
C180 . H1801 . 0.935 no
C181 . C182 . 1.392(5) yes
C181 . C186 . 1.394(5) yes
C181 . P16 . 1.804(3) yes
C182 . C183 . 1.387(5) yes
C182 . H1821 . 0.931 no
C183 . C184 . 1.368(6) yes
C183 . H1831 . 0.912 no
C184 . C185 . 1.387(6) yes
C184 . H1841 . 0.930 no
C185 . C186 . 1.382(5) yes
C185 . H1851 . 0.924 no
C186 . H1861 . 0.917 no
C187 . C188 . 1.387(4) yes
C187 . C192 . 1.388(4) yes
C187 . P16 . 1.805(3) yes
C188 . C189 . 1.388(5) yes
C188 . H1881 . 0.922 no
C189 . C190 . 1.368(5) yes
C189 . H1891 . 0.929 no
C190 . C191 . 1.359(6) yes
C190 . H1901 . 0.937 no
C191 . C192 . 1.396(5) yes
C191 . H1911 . 0.921 no
C192 . H1921 . 0.937 no
C193 . C194 . 1.398(5) yes
C193 . C198 . 1.383(5) yes
C193 . P18 . 1.802(3) yes
C194 . C195 . 1.380(6) yes
C194 . H1941 . 0.942 no
C195 . C196 . 1.364(9) yes
C195 . H1951 . 0.928 no
C196 . C197 . 1.384(9) yes
C196 . H1961 . 0.930 no
C197 . C198 . 1.401(6) yes
C197 . H1971 . 0.916 no
C198 . H1981 . 0.918 no
C199 . C200 . 1.359(5) yes
C199 . C204 . 1.372(5) yes
C199 . P18 . 1.802(3) yes
C200 . C201 . 1.399(5) yes
C200 . H2001 . 0.939 no
C201 . C202 . 1.339(6) yes
C201 . H2011 . 0.926 no
C202 . C203 . 1.365(6) yes
C202 . H2021 . 0.937 no
C203 . C204 . 1.394(5) yes
C203 . H2031 . 0.954 no
C204 . H2041 . 0.934 no
C205 . C206 . 1.390(5) yes
C205 . C210 . 1.382(5) yes
C205 . P17 . 1.801(3) yes
C206 . C207 . 1.386(6) yes
C206 . H2061 . 0.926 no
C207 . C208 . 1.366(9) yes
C207 . H2071 . 0.933 no
C208 . C209 . 1.374(9) yes
C208 . H2081 . 0.923 no
C209 . C210 . 1.388(6) yes
C209 . H2091 . 0.922 no
C210 . H2101 . 0.917 no
C211 . C212 . 1.391(4) yes
C211 . C216 . 1.386(4) yes
C211 . P17 . 1.804(3) yes
C212 . C213 . 1.381(5) yes
C212 . H2121 . 0.919 no
C213 . C214 . 1.378(6) yes
C213 . H2131 . 0.922 no
C214 . C215 . 1.375(6) yes
C214 . H2141 . 0.948 no
C215 . C216 . 1.379(5) yes
C215 . H2151 . 0.913 no
C216 . H2161 . 0.926 no
B1 . O19 . 1.333(4) yes
B1 . O22 . 1.379(4) yes
B1 . O24 . 1.387(4) yes
B1 . Zn1 . 2.853(3) yes
B1 . Zn6 . 2.755(3) yes
B2 . O21 . 1.336(4) yes
B2 . O23 . 1.377(4) yes
B2 . O24 . 1.384(4) yes
B2 . Zn4 . 2.769(3) yes
B2 . Zn5 . 2.857(3) yes
B3 . O20 . 1.330(4) yes
B3 . O22 . 1.383(4) yes
B3 . O23 . 1.380(4) yes
B3 . Zn2 . 2.722(3) yes
B3 . Zn3 . 2.835(3) yes
B4 . O44 . 1.341(4) yes
B4 . O47 . 1.376(4) yes
B4 . O49 . 1.385(4) yes
B4 . Zn7 . 2.797(3) yes
B4 . Zn8 . 2.834(3) yes
B5 . O46 . 1.325(4) yes
B5 . O48 . 1.384(4) yes
B5 . O49 . 1.383(4) yes
B5 . Zn11 . 2.756(3) yes
B5 . Zn12 . 2.820(3) yes
B6 . O45 . 1.332(4) yes
B6 . O47 . 1.383(4) yes
B6 . O48 . 1.378(4) yes
B6 . Zn9 . 2.763(3) yes
B6 . Zn10 . 2.842(3) yes
O1 . P1 . 1.514(2) yes
O1 . Zn1 . 1.9424(19) yes
O2 . P1 . 1.516(2) yes
O2 . Zn6 . 1.9414(19) yes
O3 . P2 . 1.510(2) yes
O3 . Zn6 . 1.927(2) yes
O4 . P2 . 1.508(2) yes
O4 . Zn5 . 1.935(2) yes
O5 . P3 . 1.507(2) yes
O5 . Zn6 . 1.922(2) yes
O6 . P3 . 1.514(2) yes
O6 . Zn5 . 1.942(2) yes
O7 . P4 . 1.519(2) yes
O7 . Zn5 . 1.954(2) yes
O8 . P4 . 1.507(2) yes
O8 . Zn4 . 1.935(2) yes
O9 . P5 . 1.506(2) yes
O9 . Zn4 . 1.933(2) yes
O10 . P5 . 1.513(2) yes
O10 . Zn3 . 1.933(2) yes
O11 . P6 . 1.507(2) yes
O11 . Zn4 . 1.932(2) yes
O12 . P6 . 1.509(2) yes
O12 . Zn3 . 1.950(2) yes
O13 . P7 . 1.514(2) yes
O13 . Zn3 . 1.9680(19) yes
O14 . P7 . 1.511(2) yes
O14 . Zn2 . 1.9521(19) yes
O15 . P8 . 1.507(2) yes
O15 . Zn2 . 1.913(2) yes
O16 . P8 . 1.505(2) yes
O16 . Zn1 . 1.921(2) yes
O17 . P9 . 1.503(2) yes
O17 . Zn2 . 1.935(2) yes
O18 . P9 . 1.493(3) yes
O18 . Zn1 . 1.927(2) yes
O19 . Zn1 . 1.9614(19) yes
O19 . Zn6 . 1.9693(19) yes
O20 . Zn2 . 1.9658(19) yes
O20 . Zn3 . 1.9574(19) yes
O21 . Zn4 . 1.9789(18) yes
O21 . Zn5 . 1.9720(18) yes
O22 . Zn2 . 2.7485(19) yes
O25 . P10 . 1.513(2) yes
O25 . Zn7 . 1.950(2) yes
O26 . P10 . 1.516(2) yes
O26 . Zn8 . 1.9548(19) yes
O27 . P11 . 1.516(2) yes
O27 . Zn8 . 1.946(2) yes
O28 . P11 . 1.508(2) yes
O28 . Zn9 . 1.9253(19) yes
O29 . P12 . 1.510(2) yes
O29 . Zn8 . 1.918(2) yes
O30 . P12 . 1.511(2) yes
O30 . Zn9 . 1.932(2) yes
O31 . P13 . 1.515(2) yes
O31 . Zn9 . 1.9437(19) yes
O32 . P13 . 1.514(2) yes
O32 . Zn10 . 1.9440(19) yes
O33 . P14 . 1.504(2) yes
O33 . Zn10 . 1.928(2) yes
O34 . P14 . 1.512(2) yes
O34 . Zn11 . 1.9250(19) yes
O36 . P15 . 1.510(2) yes
O36 . Zn10 . 1.9384(19) yes
O37 . P15 . 1.507(2) yes
O37 . Zn11 . 1.927(2) yes
O38 . P16 . 1.513(2) yes
O38 . Zn11 . 1.9492(19) yes
O39 . P16 . 1.516(2) yes
O39 . Zn12 . 1.9555(18) yes
O40 . P17 . 1.510(2) yes
O40 . Zn12 . 1.935(2) yes
O41 . P17 . 1.510(2) yes
O41 . Zn7 . 1.939(2) yes
O42 . P18 . 1.509(2) yes
O42 . Zn12 . 1.939(2) yes
O43 . P18 . 1.506(2) yes
O43 . Zn7 . 1.917(2) yes
O44 . Zn7 . 1.9770(19) yes
O44 . Zn8 . 1.9730(18) yes
O45 . Zn9 . 1.9643(19) yes
O45 . Zn10 . 1.9619(19) yes
O46 . Zn11 . 1.9788(18) yes
O46 . Zn12 . 1.9621(18) yes
P1 . Zn1 . 3.1637(8) yes
P1 . Zn6 . 3.1433(8) yes
P2 . Zn5 . 3.2228(8) yes
P2 . Zn6 . 3.1787(8) yes
P3 . Zn5 . 3.2050(8) yes
P4 . Zn4 . 3.1781(8) yes
P5 . Zn3 . 3.1608(8) yes
P6 . Zn4 . 3.1925(8) yes
P7 . Zn2 . 3.1307(8) yes
P7 . Zn3 . 3.1293(8) yes
P8 . Zn1 . 3.2015(8) yes
P9 . Zn2 . 3.1016(9) yes
P10 . Zn7 . 3.0990(8) yes
P11 . Zn8 . 3.1901(8) yes
P12 . Zn9 . 3.1255(8) yes
P13 . Zn9 . 3.1198(8) yes
P13 . Zn10 . 3.1770(7) yes
P14 . Zn11 . 3.1562(7) yes
P15 . Zn10 . 3.1445(7) yes
P16 . Zn11 . 3.1353(7) yes
P16 . Zn12 . 3.1347(7) yes
P17 . Zn7 . 3.2060(8) yes
P17 . Zn12 . 3.2067(8) yes
P18 . Zn7 . 3.2227(8) yes
P18 . Zn12 . 3.2405(7) yes
Zn7 . Zn8 . 3.5823(5) yes
O325 . C329 . 1.398(4) yes
O325 . C326 . 1.390(4) yes
C329 . C328 . 1.433(4) yes
C329 . H3291 . 0.984 no
C329 . H3292 . 0.973 no
C328 . C327 . 1.466(4) yes
C328 . H3282 . 0.969 no
C328 . H3281 . 0.958 no
C327 . C326 . 1.450(4) yes
C327 . H3272 . 0.985 no
C327 . H3271 . 0.994 no
C326 . H3261 . 0.987 no
C326 . H3262 . 0.971 no
O322 . C323 . 1.379(4) yes
O322 . C321 . 1.408(4) yes
C323 . C324 . 1.442(4) yes
C323 . H3231 . 0.973 no
C323 . H3232 . 0.985 no
C324 . C320 . 1.441(4) yes
C324 . H3241 . 0.964 no
C324 . H3242 . 0.971 no
C320 . C321 . 1.469(4) yes
C320 . H3202 . 0.965 no
C320 . H3201 . 0.970 no
O305 . C309 . 1.429(4) yes
O305 . C306 . 1.414(4) yes
C309 . C308 . 1.463(4) yes
C309 . H3092 . 0.984 no
C309 . H3091 . 0.980 no
C308 . C307 . 1.410(4) yes
C308 . H3081 . 0.967 no
C308 . H3082 . 0.976 no
C307 . C306 . 1.442(4) yes
C307 . H3072 . 0.981 no
C307 . H3071 . 0.979 no
C306 . H3061 . 1.005 no
C306 . H3062 . 1.014 no
O300 . C304 . 1.429(4) yes
O300 . C301 . 1.440(4) yes
C304 . C303 . 1.452(4) yes
C304 . H3042 . 0.995 no
C304 . H3041 . 0.986 no
C303 . C302 . 1.427(4) yes
C303 . H3031 . 0.988 no
C303 . H3032 . 0.998 no
C302 . C301 . 1.472(4) yes
C302 . H3022 . 0.965 no
C302 . H3021 . 0.965 no
C301 . H3011 . 0.965 no
C301 . H3012 . 0.972 no
O330 . C334 . 1.374(4) yes
O330 . C331 . 1.383(4) yes
O310 . C311 . 1.380(4) yes
O310 . C314 . 1.410(5) yes
O339 . C338 . 1.410(3) yes
O339 . C335 . 1.422(4) yes
C338 . C337 . 1.429(3) yes
C338 . H3381 . 0.987 no
C338 . H3382 . 0.981 no
C337 . C336 . 1.465(4) yes
C337 . H3371 . 0.979 no
C337 . H3372 . 0.990 no
C312 . C311 . 1.444(4) yes
C312 . C313 . 1.441(5) yes
C312 . H3122 . 0.991 no
C312 . H3121 . 0.989 no
C332 . C333 . 1.430(4) yes
C332 . C331 . 1.449(4) yes
C332 . H3322 . 0.967 no
C332 . H3321 . 0.959 no
C321 . H3211 . 0.978 no
C321 . H3212 . 0.975 no
C333 . C334 . 1.469(4) yes
C333 . H3331 . 0.948 no
C333 . H3332 . 0.972 no
C334 . H3342 . 0.960 no
C334 . H3341 . 0.964 no
C331 . H3311 . 0.996 no
C331 . H3312 . 0.989 no
C336 . C335 . 1.474(3) yes
C336 . H3362 . 0.975 no
C336 . H3361 . 0.980 no
C335 . H3351 . 0.960 no
C335 . H3352 . 0.964 no
C311 . H3112 . 0.986 no
C311 . H3111 . 0.997 no
C313 . C314 . 1.471(4) yes
C313 . H3132 . 0.970 no
C313 . H3131 . 0.964 no
C314 . H3141 . 0.961 no
C314 . H3142 . 0.974 no
O355 . C356 . 1.389(5) yes
O355 . C359 . 1.391(5) yes
O315 . C316 . 1.381(4) yes
O315 . C319 . 1.398(5) yes
C356 . C357 . 1.463(5) yes
C356 . H3561 . 0.966 no
C356 . H3562 . 0.967 no
C316 . C317 . 1.432(5) yes
C316 . H3162 . 0.970 no
C316 . H3161 . 0.971 no
C357 . C358 . 1.456(5) yes
C357 . H3572 . 0.978 no
C357 . H3571 . 0.975 no
C317 . C318 . 1.456(5) yes
C317 . H3171 . 0.988 no
C317 . H3172 . 0.987 no
C358 . C359 . 1.444(5) yes
C358 . H3582 . 0.978 no
C358 . H3581 . 0.980 no
C318 . C319 . 1.454(5) yes
C318 . H3181 . 0.980 no
C318 . H3182 . 0.972 no
C359 . H3592 . 0.965 no
C359 . H3591 . 0.962 no
C319 . H3191 . 0.960 no
C319 . H3192 . 0.953 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C2 . H21 . O339 . 150.15(19) 0.938 2.408 3.255(7) yes
C16 . H161 . O1 2_776 167.61(11) 0.933 2.584 3.501(7) yes
C51 . H511 . O300 . 136.11(13) 0.935 2.577 3.314(7) yes
C106 . H1061 . O315 . 138.1(2) 0.917 2.524 3.264(7) yes
C135 . H1351 . O330 2_665 153.45(14) 0.937 2.569 3.433(7) yes
C152 . H1521 . O325 1_545 163.32(12) 0.947 2.537 3.454(7) yes
