#------------------------------------------------------------------------------
#$Date: 2021-02-05 01:22:25 +0200 (Fri, 05 Feb 2021) $
#$Revision: 261709 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/88/1558877.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_1558877
loop_
_publ_author_name
'Cadman, Laura K.'
'Mahon, Mary F.'
'Burrows, Andrew D.'
_publ_section_title
;
 Inclusion of viologen cations leads to switchable metal-organic
 frameworks.
;
_journal_name_full               'Faraday discussions'
_journal_page_first              414
_journal_page_last               430
_journal_paper_doi               10.1039/c9fd00137a
_journal_volume                  225
_journal_year                    2021
_chemical_formula_moiety
'2(C70 H40 O20 Zn4), 15(C3 H7 N O), C3 H8 N O, 2(C12 H14 N2)'
_chemical_formula_sum            'C212 H260 N20 O76 Zn8'
_chemical_formula_weight         4827.34
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2019-12-04 deposited with the CCDC.	2020-08-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   36.4926(13)
_cell_length_b                   14.6058(4)
_cell_length_c                   45.4204(13)
_cell_measurement_reflns_used    10706
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      71.0310
_cell_measurement_theta_min      3.3950
_cell_volume                     24209.2(13)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1150
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0508
_diffrn_reflns_av_unetI/netI     0.0940
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       54
_diffrn_reflns_limit_l_min       -53
_diffrn_reflns_number            52150
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.251
_diffrn_reflns_theta_min         3.026
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.588
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84266
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_description       plate
_exptl_crystal_F_000             10080
_exptl_crystal_size_max          0.129
_exptl_crystal_size_mid          0.067
_exptl_crystal_size_min          0.016
_platon_squeeze_details
;
# Solvent Accessible Volume =      4319
# Note: Atoms in Void as Cxxx and Qxxx all others
;
_refine_diff_density_max         1.286
_refine_diff_density_min         -0.979
_refine_diff_density_rms         0.091
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.51(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2701
_refine_ls_number_reflns         32875
_refine_ls_number_restraints     625
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0980
_refine_ls_R_factor_gt           0.0788
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1023P)²+31.4315P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2031
_refine_ls_wR_factor_ref         0.2252
_reflns_Friedel_coverage         0.471
_reflns_Friedel_fraction_full    0.484
_reflns_Friedel_fraction_max     0.481
_reflns_number_gt                25374
_reflns_number_total             32875
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9fd00137a2.cif
_cod_data_source_block           s16lkc20_sq-5-ht
_cod_depositor_comments
'Adding full bibliography for 1558875--1558878.cif.'
_cod_database_code               1558877
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelxl_version_number           2014-3
_platon_squeeze_void_probe_radius 1.20
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y, z+1/2'
'x+1/2, -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_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.45198(3) -0.07301(8) 0.28088(4) 0.0278(3) Uani 1 1 d . . . . .
Zn2 Zn 0.54529(3) -0.05919(8) 0.28578(4) 0.0285(3) Uani 1 1 d . . . . .
Zn3 Zn 0.43160(4) 0.05034(9) 0.60912(4) 0.0336(3) Uani 1 1 d . . . . .
Zn4 Zn 0.52382(4) 0.02953(10) 0.61003(4) 0.0341(3) Uani 1 1 d . . . . .
O1 O 0.4747(2) -0.1777(5) 0.2622(2) 0.0381(18) Uani 1 1 d . . . . .
O2 O 0.5343(2) -0.1856(5) 0.2747(2) 0.046(2) Uani 1 1 d . . . . .
O3 O 0.5248(2) -0.9494(5) 0.2670(2) 0.0410(18) Uani 1 1 d . U . . .
O4 O 0.4644(2) -0.9460(4) 0.2727(2) 0.0364(17) Uani 1 1 d . U . . .
O5 O 0.5967(2) -0.0364(7) 0.2969(2) 0.050(2) Uani 1 1 d . . . . .
O6 O 0.5934(2) -0.0533(7) 0.2499(2) 0.049(2) Uani 1 1 d . . . . .
O7 O 0.8998(2) 0.0622(7) 0.2347(2) 0.0501(19) Uani 1 1 d . U . . .
O8 O 0.89951(17) 0.0870(6) 0.2833(2) 0.0422(17) Uani 1 1 d . U . . .
O9 O 0.4645(2) -0.0832(6) 0.32334(19) 0.0418(19) Uani 1 1 d . . . . .
O10 O 0.5231(2) -0.0414(7) 0.3255(2) 0.049(2) Uani 1 1 d . . . . .
O11 O 0.5028(2) 0.0163(8) 0.5694(2) 0.053(2) Uani 1 1 d . . . . .
O12 O 0.4455(2) 0.0663(6) 0.5670(2) 0.046(2) Uani 1 1 d . . . . .
O13 O 0.4572(3) 0.1513(6) 0.6291(2) 0.045(2) Uani 1 1 d . . . . .
O14 O 0.5154(2) 0.1589(5) 0.6168(2) 0.042(2) Uani 1 1 d . . . . .
O15 O 0.4999(3) 0.9244(6) 0.6276(2) 0.051(2) Uani 1 1 d . . . . .
O16 O 0.4403(2) 0.9203(5) 0.6143(2) 0.046(2) Uani 1 1 d . . . . .
O17 O 0.3799(2) 0.0757(7) 0.6084(2) 0.053(2) Uani 1 1 d . . . . .
O18 O 0.3822(3) 0.0310(8) 0.6536(3) 0.059(3) Uani 1 1 d . . . . .
O19 O 0.0716(2) -0.0234(7) 0.6475(2) 0.049(2) Uani 1 1 d . . . . .
O20 O 0.0762(2) -0.0059(8) 0.5994(2) 0.058(3) Uani 1 1 d . . . . .
C1 C 0.5035(3) -0.2222(6) 0.2678(3) 0.033(2) Uani 1 1 d . . . . .
C2 C 0.5034(3) -0.3237(7) 0.2657(3) 0.033(2) Uani 1 1 d . . . . .
C3 C 0.4702(3) -0.3685(7) 0.2586(3) 0.038(3) Uani 1 1 d . . . . .
H3 H 0.4488 -0.3342 0.2542 0.046 Uiso 1 1 calc R U . . .
C4 C 0.4695(3) -0.4623(8) 0.2582(3) 0.038(3) Uani 1 1 d . . . . .
H4 H 0.4471 -0.4926 0.2537 0.045 Uiso 1 1 calc R U . . .
C5 C 0.5004(3) -0.5141(6) 0.2639(3) 0.030(2) Uani 1 1 d . . . . .
C6 C 0.5336(3) -0.4677(7) 0.2698(3) 0.032(2) Uani 1 1 d . . . . .
H6 H 0.5554 -0.5016 0.2730 0.039 Uiso 1 1 calc R U . . .
C7 C 0.5343(3) -0.3744(8) 0.2709(3) 0.037(2) Uani 1 1 d . . . . .
H7 H 0.5566 -0.3440 0.2753 0.045 Uiso 1 1 calc R U . . .
C8 C 0.4989(3) -0.6150(7) 0.2650(3) 0.028(2) Uani 1 1 d . . . . .
C9 C 0.4662(3) -0.6607(7) 0.2720(3) 0.035(2) Uani 1 1 d . . . . .
H9 H 0.4447 -0.6256 0.2757 0.042 Uiso 1 1 calc R U . . .
C10 C 0.4641(3) -0.7551(7) 0.2735(3) 0.036(3) Uani 1 1 d . . . . .
H10 H 0.4417 -0.7849 0.2782 0.043 Uiso 1 1 calc R U . . .
C11 C 0.4972(3) -0.8075(7) 0.2676(2) 0.031(2) Uani 1 1 d . . . . .
C12 C 0.5280(3) -0.7621(6) 0.2608(3) 0.028(2) Uani 1 1 d . . . . .
H12 H 0.5496 -0.7962 0.2568 0.034 Uiso 1 1 calc R U . . .
C13 C 0.5294(3) -0.6693(7) 0.2592(3) 0.038(3) Uani 1 1 d . . . . .
H13 H 0.5518 -0.6406 0.2540 0.045 Uiso 1 1 calc R U . . .
C14 C 0.4946(3) -0.9081(7) 0.2694(3) 0.0360(19) Uani 1 1 d . U . . .
C15 C 0.6111(3) -0.0326(8) 0.2723(3) 0.041(3) Uani 1 1 d . . . . .
C16 C 0.6509(3) -0.0102(8) 0.2697(3) 0.034(2) Uani 1 1 d . . . . .
C17 C 0.6683(4) -0.0043(13) 0.2433(3) 0.061(4) Uani 1 1 d . . . . .
H17 H 0.6545 -0.0150 0.2259 0.073 Uiso 1 1 calc R U . . .
C18 C 0.7046(4) 0.0161(14) 0.2406(3) 0.067(5) Uani 1 1 d . . . . .
H18 H 0.7153 0.0201 0.2216 0.081 Uiso 1 1 calc R U . . .
C19 C 0.7260(3) 0.0312(9) 0.2654(3) 0.038(3) Uani 1 1 d . . . . .
C20 C 0.7082(4) 0.0266(18) 0.2920(3) 0.089(8) Uani 1 1 d . . . . .
H20 H 0.7215 0.0386 0.3096 0.107 Uiso 1 1 calc R U . . .
C21 C 0.6714(4) 0.0049(16) 0.2937(3) 0.084(7) Uani 1 1 d . . . . .
H21 H 0.6602 0.0005 0.3125 0.101 Uiso 1 1 calc R U . . .
C22 C 0.7654(3) 0.0493(12) 0.2636(3) 0.053(2) Uani 1 1 d . U . . .
C23 C 0.7839(3) 0.0523(14) 0.2367(3) 0.065(3) Uani 1 1 d . U . . .
H23 H 0.7702 0.0451 0.2191 0.077 Uiso 1 1 calc R U . . .
C24 C 0.8216(3) 0.0654(13) 0.2346(3) 0.064(3) Uani 1 1 d . U . . .
H24 H 0.8331 0.0694 0.2159 0.076 Uiso 1 1 calc R U . . .
C25 C 0.8420(3) 0.0725(13) 0.2601(3) 0.058(3) Uani 1 1 d . U . . .
C26 C 0.8246(3) 0.0745(13) 0.2861(3) 0.059(2) Uani 1 1 d . U . . .
H26 H 0.8382 0.0852 0.3036 0.071 Uiso 1 1 calc R U . . .
C27 C 0.7874(3) 0.0615(13) 0.2878(3) 0.059(2) Uani 1 1 d . U . . .
H27 H 0.7763 0.0608 0.3067 0.071 Uiso 1 1 calc R U . . .
C28 C 0.8822(3) 0.0757(9) 0.2575(3) 0.044(2) Uani 1 1 d . U . . .
C29 C 0.4934(3) -0.0570(8) 0.3365(3) 0.040(3) Uani 1 1 d . . . . .
C30 C 0.4889(3) -0.0404(9) 0.3689(3) 0.039(3) Uani 1 1 d . . . . .
C31 C 0.4573(3) -0.0587(10) 0.3837(3) 0.047(3) Uani 1 1 d . . . . .
H31 H 0.4368 -0.0819 0.3732 0.057 Uiso 1 1 calc R U . . .
C32 C 0.4542(3) -0.0446(11) 0.4135(3) 0.051(3) Uani 1 1 d . . . . .
H32 H 0.4318 -0.0599 0.4230 0.061 Uiso 1 1 calc R U . . .
C33 C 0.4827(3) -0.0087(10) 0.4304(3) 0.044(3) Uani 1 1 d . . . . .
C34 C 0.5144(4) 0.0088(14) 0.4148(4) 0.074(5) Uani 1 1 d . . . . .
H34 H 0.5348 0.0334 0.4250 0.089 Uiso 1 1 calc R U . . .
C35 C 0.5179(4) -0.0081(18) 0.3844(4) 0.089(7) Uani 1 1 d . . . . .
H35 H 0.5406 0.0032 0.3748 0.107 Uiso 1 1 calc R U . . .
C36 C 0.4805(3) 0.0036(12) 0.4616(3) 0.053(4) Uani 1 1 d . . . . .
C37 C 0.4477(4) 0.0307(10) 0.4753(4) 0.055(4) Uani 1 1 d . . . . .
H37 H 0.4265 0.0411 0.4636 0.066 Uiso 1 1 calc R U . . .
C38 C 0.4456(4) 0.0426(11) 0.5059(3) 0.055(3) Uani 1 1 d . . . . .
H38 H 0.4231 0.0599 0.5148 0.066 Uiso 1 1 calc R U . . .
C39 C 0.4763(3) 0.0290(9) 0.5231(3) 0.046(3) Uani 1 1 d . . . . .
C40 C 0.5086(4) 0.0073(13) 0.5096(3) 0.064(4) Uani 1 1 d . . . . .
H40 H 0.5301 0.0019 0.5213 0.077 Uiso 1 1 calc R U . . .
C41 C 0.5111(4) -0.0067(15) 0.4804(4) 0.070(5) Uani 1 1 d . . . . .
H41 H 0.5341 -0.0240 0.4722 0.085 Uiso 1 1 calc R U . . .
C42 C 0.4735(3) 0.0401(8) 0.5553(3) 0.036(2) Uani 1 1 d . . . . .
C43 C 0.4847(3) 0.1960(8) 0.6227(3) 0.040(3) Uani 1 1 d . . . . .
C44 C 0.4826(3) 0.2964(8) 0.6223(3) 0.037(2) Uani 1 1 d . . . . .
C45 C 0.4495(3) 0.3409(8) 0.6270(3) 0.042(3) Uani 1 1 d . . . . .
H45 H 0.4281 0.3059 0.6310 0.051 Uiso 1 1 calc R U . . .
C46 C 0.4471(4) 0.4375(8) 0.6258(3) 0.045(3) Uani 1 1 d . . . . .
H46 H 0.4243 0.4672 0.6293 0.054 Uiso 1 1 calc R U . . .
C47 C 0.4782(3) 0.4888(7) 0.6196(3) 0.033(2) Uani 1 1 d . . . . .
C48 C 0.5111(3) 0.4427(8) 0.6141(3) 0.042(3) Uani 1 1 d . . . . .
H48 H 0.5323 0.4779 0.6094 0.050 Uiso 1 1 calc R U . . .
C49 C 0.5144(4) 0.3478(8) 0.6151(3) 0.048(3) Uani 1 1 d . . . . .
H49 H 0.5371 0.3185 0.6112 0.058 Uiso 1 1 calc R U . . .
C50 C 0.4767(3) 0.5900(8) 0.6187(3) 0.035(2) Uani 1 1 d . . . . .
C51 C 0.4429(3) 0.6349(8) 0.6140(3) 0.036(2) Uani 1 1 d . . . . .
H51 H 0.4213 0.6000 0.6108 0.043 Uiso 1 1 calc R U . . .
C52 C 0.4412(3) 0.7295(8) 0.6140(3) 0.037(2) Uani 1 1 d . . . . .
H52 H 0.4185 0.7592 0.6103 0.044 Uiso 1 1 calc R U . . .
C53 C 0.4733(3) 0.7829(8) 0.6195(3) 0.033(2) Uani 1 1 d . . . . .
C54 C 0.5052(4) 0.7365(10) 0.6247(3) 0.048(3) Uani 1 1 d . . . . .
H54 H 0.5268 0.7703 0.6289 0.057 Uiso 1 1 calc R U . . .
C55 C 0.5069(3) 0.6422(8) 0.6241(3) 0.038(3) Uani 1 1 d . . . . .
H55 H 0.5297 0.6128 0.6276 0.045 Uiso 1 1 calc R U . . .
C56 C 0.4710(3) 0.8839(8) 0.6204(3) 0.033(2) Uani 1 1 d . . . . .
C57 C 0.3648(4) 0.0533(8) 0.6319(3) 0.046(3) Uani 1 1 d . . . . .
C58 C 0.3243(3) 0.0507(8) 0.6317(3) 0.041(3) Uani 1 1 d . . . . .
C59 C 0.3034(4) 0.0865(11) 0.6083(4) 0.059(4) Uani 1 1 d . . . . .
H59 H 0.3156 0.1156 0.5923 0.071 Uiso 1 1 calc R U . . .
C60 C 0.2654(3) 0.0801(10) 0.6079(3) 0.050(3) Uani 1 1 d . . . . .
H60 H 0.2519 0.1058 0.5920 0.060 Uiso 1 1 calc R U . . .
C61 C 0.2475(4) 0.0370(8) 0.6304(3) 0.042(3) Uani 1 1 d . . . . .
C62 C 0.2676(3) -0.0019(11) 0.6534(3) 0.053(4) Uani 1 1 d . . . . .
H62 H 0.2553 -0.0350 0.6685 0.063 Uiso 1 1 calc R U . . .
C63 C 0.3056(4) 0.0076(11) 0.6545(3) 0.052(3) Uani 1 1 d . . . . .
H63 H 0.3188 -0.0156 0.6709 0.063 Uiso 1 1 calc R U . . .
C64 C 0.2069(3) 0.0268(9) 0.6292(3) 0.041(3) Uani 1 1 d . . . . .
C65 C 0.1879(4) 0.0275(12) 0.6027(3) 0.060(4) Uani 1 1 d . . . . .
H65 H 0.2012 0.0381 0.5850 0.072 Uiso 1 1 calc R U . . .
C66 C 0.1507(3) 0.0135(10) 0.6008(3) 0.047(3) Uani 1 1 d . . . . .
H66 H 0.1390 0.0111 0.5821 0.056 Uiso 1 1 calc R U . . .
C67 C 0.1302(4) 0.0028(10) 0.6266(3) 0.045(3) Uani 1 1 d . . . . .
C68 C 0.1483(3) 0.0064(10) 0.6534(3) 0.045(3) Uani 1 1 d . . . . .
H68 H 0.1347 0.0014 0.6711 0.054 Uiso 1 1 calc R U . . .
C69 C 0.1861(4) 0.0171(10) 0.6545(3) 0.048(3) Uani 1 1 d . . . . .
H69 H 0.1979 0.0178 0.6731 0.057 Uiso 1 1 calc R U . . .
C70 C 0.0902(3) -0.0100(8) 0.6247(3) 0.040(3) Uani 1 1 d . . . . .
Zn5 Zn 0.67273(4) -0.53585(9) 0.53396(4) 0.0316(3) Uani 1 1 d . . . . .
Zn6 Zn 0.76516(4) -0.55447(9) 0.53063(4) 0.0303(3) Uani 1 1 d . . . . .
Zn7 Zn 0.71473(4) -0.43959(9) 0.85913(4) 0.0302(3) Uani 1 1 d . . . . .
Zn8 Zn 0.80706(4) -0.45596(8) 0.85467(4) 0.0300(3) Uani 1 1 d . . . . .
O21 O 0.6952(2) -0.4317(5) 0.5150(2) 0.045(2) Uani 1 1 d . . . . .
O22 O 0.7543(2) -0.4252(5) 0.5260(2) 0.045(2) Uani 1 1 d . . . . .
O23 O 0.7422(2) 0.3416(5) 0.5112(2) 0.0401(19) Uani 1 1 d . . . . .
O24 O 0.6830(2) 0.3363(5) 0.5259(2) 0.043(2) Uani 1 1 d . . . . .
O25 O 0.7459(2) -0.5714(7) 0.5718(2) 0.049(2) Uani 1 1 d . . . . .
O26 O 0.6892(2) -0.5198(7) 0.5755(2) 0.049(2) Uani 1 1 d . . . . .
O27 O 0.7304(2) -0.4162(6) 0.81809(19) 0.0407(18) Uani 1 1 d . . . . .
O28 O 0.7880(3) -0.4710(8) 0.8140(2) 0.053(2) Uani 1 1 d . . . . .
O29 O 0.6205(2) -0.5173(8) 0.5398(3) 0.062(3) Uani 1 1 d . . . . .
O30 O 0.6235(2) -0.5269(9) 0.4913(3) 0.068(3) Uani 1 1 d . . . . .
O31 O 0.3129(2) -0.4554(8) 0.4923(2) 0.059(3) Uani 1 1 d . . . . .
O32 O 0.3172(2) -0.4304(6) 0.5396(2) 0.046(2) Uani 1 1 d . U . . .
O33 O 0.7383(2) -0.3381(5) 0.8798(2) 0.0390(18) Uani 1 1 d . . . . .
O34 O 0.7975(2) -0.3304(5) 0.8660(2) 0.047(2) Uani 1 1 d . . . . .
O35 O 0.7848(3) 0.4355(6) 0.8730(2) 0.0447(18) Uani 1 1 d . U . . .
O36 O 0.7247(2) 0.4299(5) 0.8634(2) 0.0378(17) Uani 1 1 d . U . . .
O37 O 0.6636(2) -0.4212(7) 0.8547(3) 0.055(3) Uani 1 1 d . . . . .
O38 O 0.6651(2) -0.4605(7) 0.9019(3) 0.055(3) Uani 1 1 d . . . . .
O39 O 0.3550(2) -0.5280(7) 0.8918(2) 0.052(2) Uani 1 1 d . U . . .
O40 O 0.35909(19) -0.5277(7) 0.8442(2) 0.049(2) Uani 1 1 d . U . . .
C71 C 0.7245(3) -0.3866(8) 0.5205(3) 0.035(2) Uani 1 1 d . . . . .
C72 C 0.7225(4) -0.2864(7) 0.5197(3) 0.042(3) Uani 1 1 d . . . . .
C73 C 0.6902(3) -0.2406(8) 0.5140(3) 0.039(3) Uani 1 1 d . . . . .
H73 H 0.6685 -0.2747 0.5102 0.047 Uiso 1 1 calc R U . . .
C74 C 0.6887(4) -0.1484(8) 0.5138(3) 0.041(3) Uani 1 1 d . . . . .
H74 H 0.6663 -0.1189 0.5089 0.049 Uiso 1 1 calc R U . . .
C75 C 0.7198(3) -0.0946(7) 0.5207(3) 0.033(2) Uani 1 1 d . . . . .
C76 C 0.7525(3) -0.1395(7) 0.5268(3) 0.040(3) Uani 1 1 d . . . . .
H76 H 0.7739 -0.1054 0.5313 0.048 Uiso 1 1 calc R U . . .
C77 C 0.7535(3) -0.2341(7) 0.5263(3) 0.040(3) Uani 1 1 d . . . . .
H77 H 0.7760 -0.2644 0.5305 0.048 Uiso 1 1 calc R U . . .
C78 C 0.7180(3) 0.0073(7) 0.5203(3) 0.034(2) Uani 1 1 d . . . . .
C79 C 0.6848(3) 0.0520(8) 0.5247(3) 0.039(3) Uani 1 1 d . . . . .
H79 H 0.6632 0.0177 0.5283 0.047 Uiso 1 1 calc R U . . .
C80 C 0.6835(3) 0.1471(8) 0.5239(3) 0.039(3) Uani 1 1 d . . . . .
H80 H 0.6608 0.1776 0.5270 0.047 Uiso 1 1 calc R U . . .
C81 C 0.7139(3) 0.1964(7) 0.5188(3) 0.034(2) Uani 1 1 d . . . . .
C82 C 0.7474(3) 0.1535(7) 0.5138(3) 0.037(3) Uani 1 1 d . . . . .
H82 H 0.7689 0.1884 0.5100 0.044 Uiso 1 1 calc R U . . .
C83 C 0.7487(3) 0.0577(7) 0.5145(3) 0.039(3) Uani 1 1 d . . . . .
H83 H 0.7712 0.0273 0.5108 0.047 Uiso 1 1 calc R U . . .
C84 C 0.7138(3) 0.3000(7) 0.5183(3) 0.033(2) Uani 1 1 d . . . . .
C85 C 0.7197(3) -0.5411(7) 0.5865(3) 0.035(3) Uani 1 1 d . . . . .
C86 C 0.7251(3) -0.5312(8) 0.6183(3) 0.036(2) Uani 1 1 d . . . . .
C87 C 0.7579(4) -0.5471(11) 0.6311(3) 0.051(3) Uani 1 1 d . . . . .
H87 H 0.7779 -0.5687 0.6196 0.061 Uiso 1 1 calc R U . . .
C88 C 0.7622(4) -0.5319(12) 0.6611(3) 0.057(4) Uani 1 1 d . . . . .
H88 H 0.7859 -0.5406 0.6692 0.068 Uiso 1 1 calc R U . . .
C89 C 0.7352(4) -0.5057(10) 0.6793(3) 0.047(3) Uani 1 1 d . . . . .
C90 C 0.6993(5) -0.5039(19) 0.6668(4) 0.096(8) Uani 1 1 d . . . . .
H90 H 0.6786 -0.4966 0.6792 0.115 Uiso 1 1 calc R U . . .
C91 C 0.6942(4) -0.5127(17) 0.6367(4) 0.088(7) Uani 1 1 d . . . . .
H91 H 0.6705 -0.5064 0.6284 0.105 Uiso 1 1 calc R U . . .
C92 C 0.7406(4) -0.4890(15) 0.7104(4) 0.072(3) Uani 1 1 d . U . . .
C93 C 0.7727(5) -0.5199(16) 0.7249(4) 0.084(3) Uani 1 1 d . U . . .
H93 H 0.7908 -0.5527 0.7142 0.100 Uiso 1 1 calc R U . . .
C94 C 0.7779(5) -0.5024(16) 0.7548(4) 0.083(3) Uani 1 1 d . U . . .
H94 H 0.8004 -0.5199 0.7637 0.100 Uiso 1 1 calc R U . . .
C95 C 0.7516(4) -0.4607(14) 0.7716(3) 0.071(3) Uani 1 1 d . U . . .
C96 C 0.7201(4) -0.4345(13) 0.7579(3) 0.067(3) Uani 1 1 d . U . . .
H96 H 0.7011 -0.4074 0.7693 0.081 Uiso 1 1 calc R U . . .
C97 C 0.7148(4) -0.4461(13) 0.7277(3) 0.070(3) Uani 1 1 d . U . . .
H97 H 0.6929 -0.4240 0.7189 0.084 Uiso 1 1 calc R U . . .
C98 C 0.7575(4) -0.4474(7) 0.8030(3) 0.040(3) Uani 1 1 d . . . . .
C99 C 0.6062(4) -0.5164(11) 0.5146(4) 0.064(5) Uani 1 1 d . . . . .
C100 C 0.5645(3) -0.5068(11) 0.5129(3) 0.049(3) Uani 1 1 d . . . . .
C101 C 0.5469(4) -0.4903(17) 0.4873(4) 0.088(7) Uani 1 1 d . . . . .
H101 H 0.5607 -0.4885 0.4695 0.106 Uiso 1 1 calc R U . . .
C102 C 0.5100(4) -0.4763(19) 0.4862(3) 0.094(8) Uani 1 1 d . . . . .
H102 H 0.4988 -0.4635 0.4678 0.112 Uiso 1 1 calc R U . . .
C103 C 0.4889(4) -0.4800(13) 0.5108(3) 0.057(4) Uani 1 1 d . . . . .
C104 C 0.5064(4) -0.5015(15) 0.5369(4) 0.071(4) Uani 1 1 d . U . . .
H104 H 0.4926 -0.5090 0.5544 0.085 Uiso 1 1 calc R U . . .
C105 C 0.5446(5) -0.5121(18) 0.5374(4) 0.092(7) Uani 1 1 d . . . . .
H105 H 0.5565 -0.5233 0.5556 0.110 Uiso 1 1 calc R U . . .
C106 C 0.4494(4) -0.4666(13) 0.5111(3) 0.060(4) Uani 1 1 d . . . . .
C107 C 0.4267(4) -0.4822(15) 0.4858(3) 0.067(5) Uani 1 1 d . . . . .
H107 H 0.4379 -0.5000 0.4678 0.080 Uiso 1 1 calc R U . . .
C108 C 0.3901(4) -0.4723(15) 0.4867(3) 0.069(5) Uani 1 1 d . . . . .
H108 H 0.3761 -0.4818 0.4694 0.083 Uiso 1 1 calc R U . . .
C109 C 0.3725(4) -0.4481(11) 0.5130(4) 0.053(3) Uani 1 1 d . . . . .
C110 C 0.3922(3) -0.4323(13) 0.5372(3) 0.064(5) Uani 1 1 d . . . . .
H110 H 0.3803 -0.4125 0.5547 0.077 Uiso 1 1 calc R U . . .
C111 C 0.4313(3) -0.4449(15) 0.5372(3) 0.079(7) Uani 1 1 d . . . . .
H111 H 0.4447 -0.4386 0.5550 0.095 Uiso 1 1 calc R U . . .
C112 C 0.3318(5) -0.4448(12) 0.5139(3) 0.059(4) Uani 1 1 d . . . . .
C113 C 0.7659(3) -0.2951(7) 0.8740(3) 0.034(2) Uani 1 1 d . . . . .
C114 C 0.7654(3) -0.1920(8) 0.8751(3) 0.036(2) Uani 1 1 d . . . . .
C115 C 0.7964(3) -0.1415(8) 0.8703(3) 0.041(3) Uani 1 1 d . . . . .
H115 H 0.8190 -0.1720 0.8672 0.049 Uiso 1 1 calc R U . . .
C116 C 0.7953(3) -0.0471(7) 0.8698(3) 0.038(3) Uani 1 1 d . . . . .
H116 H 0.8171 -0.0129 0.8667 0.046 Uiso 1 1 calc R U . . .
C117 C 0.7616(3) -0.0018(6) 0.8742(3) 0.031(2) Uani 1 1 d . . . . .
C118 C 0.7303(3) -0.0547(7) 0.8787(3) 0.034(2) Uani 1 1 d . . . . .
H118 H 0.7073 -0.0256 0.8814 0.040 Uiso 1 1 calc R U . . .
C119 C 0.7325(3) -0.1485(8) 0.8794(3) 0.037(3) Uani 1 1 d . . . . .
H119 H 0.7110 -0.1837 0.8828 0.045 Uiso 1 1 calc R U . . .
C120 C 0.7597(3) 0.1003(6) 0.8729(2) 0.027(2) Uani 1 1 d . . . . .
C121 C 0.7271(3) 0.1456(6) 0.8653(3) 0.035(3) Uani 1 1 d . . . . .
H121 H 0.7057 0.1110 0.8610 0.042 Uiso 1 1 calc R U . . .
C122 C 0.7258(3) 0.2409(6) 0.8640(3) 0.030(2) Uani 1 1 d . . . . .
H122 H 0.7036 0.2709 0.8587 0.036 Uiso 1 1 calc R U . . .
C123 C 0.7567(3) 0.2921(7) 0.8705(2) 0.031(2) Uani 1 1 d . . . . .
C124 C 0.7891(3) 0.2466(7) 0.8779(3) 0.032(2) Uani 1 1 d . . . . .
H124 H 0.8105 0.2815 0.8818 0.038 Uiso 1 1 calc R U . . .
C125 C 0.7909(3) 0.1525(8) 0.8797(3) 0.038(2) Uani 1 1 d . . . . .
H125 H 0.8130 0.1233 0.8855 0.045 Uiso 1 1 calc R U . . .
C126 C 0.7551(3) 0.3938(7) 0.8687(3) 0.0373(19) Uani 1 1 d . U . . .
C127 C 0.6472(4) -0.4437(10) 0.8787(4) 0.054(4) Uani 1 1 d . . . . .
C128 C 0.6065(4) -0.4470(10) 0.8784(3) 0.052(3) Uani 1 1 d . . . . .
C129 C 0.5877(4) -0.4813(15) 0.9019(4) 0.073(5) Uani 1 1 d . . . . .
H129 H 0.6005 -0.4972 0.9194 0.087 Uiso 1 1 calc R U . . .
C130 C 0.5498(3) -0.4930(14) 0.9006(3) 0.065(5) Uani 1 1 d . . . . .
H130 H 0.5372 -0.5212 0.9165 0.077 Uiso 1 1 calc R U . . .
C131 C 0.5298(4) -0.4629(14) 0.8754(4) 0.064(5) Uani 1 1 d . . . . .
C132 C 0.5491(4) -0.4296(15) 0.8519(4) 0.077(6) Uani 1 1 d . . . . .
H132 H 0.5364 -0.4087 0.8348 0.092 Uiso 1 1 calc R U . . .
C133 C 0.5872(4) -0.4262(13) 0.8528(4) 0.073(6) Uani 1 1 d . . . . .
H133 H 0.6003 -0.4092 0.8356 0.088 Uiso 1 1 calc R U . . .
C134 C 0.4894(4) -0.4763(13) 0.8742(3) 0.060(4) Uani 1 1 d . . . . .
C135 C 0.4687(4) -0.4788(11) 0.8995(3) 0.054(4) Uani 1 1 d . . . . .
H135 H 0.4802 -0.4725 0.9182 0.065 Uiso 1 1 calc R U . . .
C136 C 0.4306(4) -0.4905(12) 0.8979(3) 0.057(4) Uani 1 1 d . . . . .
H136 H 0.4165 -0.4887 0.9155 0.069 Uiso 1 1 calc R U . . .
C137 C 0.4137(3) -0.5042(11) 0.8719(3) 0.050(3) Uani 1 1 d . . . . .
C138 C 0.4346(4) -0.5035(17) 0.8458(4) 0.083(7) Uani 1 1 d . . . . .
H138 H 0.4233 -0.5136 0.8272 0.100 Uiso 1 1 calc R U . . .
C139 C 0.4724(4) -0.4876(18) 0.8477(4) 0.094(8) Uani 1 1 d . . . . .
H139 H 0.4866 -0.4846 0.8302 0.113 Uiso 1 1 calc R U . . .
C140 C 0.3738(3) -0.5208(10) 0.8697(3) 0.050(2) Uani 1 1 d . U . . .
O56 O 0.8433(4) -0.1540(11) 0.5368(4) 0.106(4) Uani 1 1 d . U . A 3
N20 N 0.8850(6) -0.2622(14) 0.5395(5) 0.107(4) Uani 1 1 d . U . A 3
C210 C 0.8696(6) -0.1908(16) 0.5473(6) 0.098(5) Uani 1 1 d . U . A 3
H210 H 0.8802 -0.1608 0.5638 0.118 Uiso 1 1 calc R U . A 3
C211 C 0.8640(8) -0.3178(19) 0.5176(7) 0.132(7) Uani 1 1 d . U . A 3
H21A H 0.8518 -0.3687 0.5276 0.198 Uiso 1 1 calc R U . A 3
H21B H 0.8809 -0.3420 0.5027 0.198 Uiso 1 1 calc R U . A 3
H21C H 0.8456 -0.2791 0.5080 0.198 Uiso 1 1 calc R U . A 3
C212 C 0.9194(7) -0.2960(17) 0.5514(6) 0.118(6) Uani 1 1 d . U . A 3
H21D H 0.9332 -0.2450 0.5601 0.176 Uiso 1 1 calc R U . A 3
H21E H 0.9339 -0.3236 0.5355 0.176 Uiso 1 1 calc R U . A 3
H21F H 0.9145 -0.3421 0.5665 0.176 Uiso 1 1 calc R U . A 3
O52 O 0.7750(7) -0.2262(19) 0.7633(7) 0.204(10) Uani 1 1 d D U . B 6
N16 N 0.8326(10) -0.266(2) 0.7785(9) 0.194(9) Uani 1 1 d . U . B 6
C198 C 0.7995(10) -0.227(3) 0.7876(11) 0.194(10) Uani 1 1 d D U . B 6
H198 H 0.7942 -0.2041 0.8068 0.233 Uiso 1 1 calc R U . B 6
C199 C 0.8445(8) -0.286(3) 0.7500(7) 0.198(10) Uani 1 1 d D U . B 6
H19A H 0.8566 -0.3455 0.7498 0.297 Uiso 1 1 calc R U . B 6
H19B H 0.8619 -0.2385 0.7435 0.297 Uiso 1 1 calc R U . B 6
H19C H 0.8235 -0.2866 0.7366 0.297 Uiso 1 1 calc R U . B 6
C200 C 0.8599(9) -0.256(3) 0.8038(7) 0.199(11) Uani 1 1 d D U . B 6
H20A H 0.8466 -0.2419 0.8220 0.299 Uiso 1 1 calc R U . B 6
H20B H 0.8735 -0.3131 0.8061 0.299 Uiso 1 1 calc R U . B 6
H20C H 0.8770 -0.2059 0.7994 0.299 Uiso 1 1 calc R U . B 6
O50 O 0.6222(3) -0.3325(10) 0.7782(3) 0.093(3) Uani 1 1 d D U . C 3
N14 N 0.6630(5) -0.2231(11) 0.7921(4) 0.094(3) Uani 1 1 d D U . C 3
C192 C 0.6466(5) -0.3043(12) 0.7947(5) 0.092(3) Uani 1 1 d D U . C 3
H192 H 0.6542 -0.3430 0.8104 0.111 Uiso 1 1 calc R U . C 3
C193 C 0.6469(6) -0.1578(15) 0.7728(5) 0.101(4) Uani 1 1 d . U . C 3
H19D H 0.6260 -0.1856 0.7627 0.151 Uiso 1 1 calc R U . C 3
H19E H 0.6651 -0.1379 0.7583 0.151 Uiso 1 1 calc R U . C 3
H19F H 0.6386 -0.1048 0.7842 0.151 Uiso 1 1 calc R U . C 3
C194 C 0.6947(6) -0.1940(15) 0.8100(5) 0.096(4) Uani 1 1 d . U . C 3
H19G H 0.6988 -0.2382 0.8258 0.143 Uiso 1 1 calc R U . C 3
H19H H 0.6898 -0.1335 0.8184 0.143 Uiso 1 1 calc R U . C 3
H19I H 0.7166 -0.1908 0.7975 0.143 Uiso 1 1 calc R U . C 3
O41 O 0.3771(4) -0.0706(11) 0.8760(3) 0.096(3) Uani 1 1 d D U . D 3
N5 N 0.4132(5) -0.1808(11) 0.8574(4) 0.101(3) Uani 1 1 d D U . D 3
C165 C 0.3977(5) -0.0983(12) 0.8563(4) 0.094(3) Uani 1 1 d D U . D 3
H165 H 0.4026 -0.0597 0.8399 0.113 Uiso 1 1 calc R U . D 3
C166 C 0.4016(6) -0.2496(15) 0.8783(5) 0.107(4) Uani 1 1 d D U . D 3
H16D H 0.4095 -0.2318 0.8981 0.160 Uiso 1 1 calc R U . D 3
H16E H 0.4126 -0.3086 0.8731 0.160 Uiso 1 1 calc R U . D 3
H16F H 0.3748 -0.2549 0.8779 0.160 Uiso 1 1 calc R U . D 3
C167 C 0.4379(6) -0.2162(17) 0.8352(5) 0.110(4) Uani 1 1 d D U . D 3
H16G H 0.4313 -0.1910 0.8160 0.166 Uiso 1 1 calc R U . D 3
H16H H 0.4362 -0.2831 0.8346 0.166 Uiso 1 1 calc R U . D 3
H16I H 0.4631 -0.1983 0.8401 0.166 Uiso 1 1 calc R U . D 3
O54 O 0.8618(3) -0.5162(9) 0.6219(3) 0.093(3) Uani 1 1 d D U . E 3
N18 N 0.8300(4) -0.3891(9) 0.6083(4) 0.089(3) Uani 1 1 d D U . E 3
C204 C 0.8416(4) -0.4748(10) 0.6045(4) 0.087(3) Uani 1 1 d D U . E 3
H204 H 0.8340 -0.5062 0.5872 0.104 Uiso 1 1 calc R U . E 3
C205 C 0.8426(6) -0.3300(13) 0.6317(4) 0.094(4) Uani 1 1 d D U . E 3
H20D H 0.8235 -0.3253 0.6469 0.140 Uiso 1 1 calc R U . E 3
H20E H 0.8478 -0.2690 0.6238 0.140 Uiso 1 1 calc R U . E 3
H20F H 0.8649 -0.3557 0.6404 0.140 Uiso 1 1 calc R U . E 3
C206 C 0.8039(5) -0.3500(13) 0.5878(5) 0.090(4) Uani 1 1 d D U . E 3
H20G H 0.7999 -0.3926 0.5715 0.135 Uiso 1 1 calc R U . E 3
H20H H 0.8134 -0.2920 0.5802 0.135 Uiso 1 1 calc R U . E 3
H20I H 0.7806 -0.3390 0.5980 0.135 Uiso 1 1 calc R U . E 3
O42 O 0.3924(5) -0.1780(14) 0.6997(4) 0.124(4) Uani 1 1 d . U . F 3
N6 N 0.3502(5) -0.2193(18) 0.6663(4) 0.128(4) Uani 1 1 d . U . F 3
C168 C 0.3825(6) -0.184(2) 0.6737(5) 0.123(4) Uani 1 1 d . U . F 3
H168 H 0.3984 -0.1623 0.6586 0.148 Uiso 1 1 calc R U . F 3
C169 C 0.3272(7) -0.261(2) 0.6886(6) 0.134(5) Uani 1 1 d . U . F 3
H16J H 0.3293 -0.3280 0.6873 0.200 Uiso 1 1 calc R U . F 3
H16K H 0.3016 -0.2433 0.6853 0.200 Uiso 1 1 calc R U . F 3
H16L H 0.3350 -0.2407 0.7081 0.200 Uiso 1 1 calc R U . F 3
C170 C 0.3411(7) -0.229(2) 0.6355(5) 0.130(5) Uani 1 1 d . U . F 3
H17A H 0.3158 -0.2085 0.6322 0.194 Uiso 1 1 calc R U . F 3
H17B H 0.3437 -0.2928 0.6296 0.194 Uiso 1 1 calc R U . F 3
H17C H 0.3578 -0.1906 0.6237 0.194 Uiso 1 1 calc R U . F 3
O49 O 0.7567(6) -0.2194(12) 0.9479(4) 0.126(7) Uani 1 1 d D . . G 3
N13 N 0.6952(6) -0.1871(11) 0.9524(4) 0.105(7) Uani 1 1 d D . . G 3
C189 C 0.7308(6) -0.1666(15) 0.9530(5) 0.113(11) Uani 1 1 d D . . G 3
H189 H 0.7371 -0.1052 0.9578 0.136 Uiso 1 1 calc R U . G 3
C190 C 0.6846(7) -0.2792(11) 0.9442(6) 0.118(10) Uani 1 1 d D . . G 3
H19J H 0.7062 -0.3130 0.9375 0.178 Uiso 1 1 calc R U . G 3
H19K H 0.6665 -0.2765 0.9283 0.178 Uiso 1 1 calc R U . G 3
H19L H 0.6739 -0.3102 0.9613 0.178 Uiso 1 1 calc R U . G 3
C191 C 0.6682(8) -0.1195(16) 0.9609(6) 0.153(14) Uani 1 1 d D . . G 3
H19M H 0.6582 -0.1351 0.9803 0.230 Uiso 1 1 calc R U . G 3
H19N H 0.6483 -0.1185 0.9464 0.230 Uiso 1 1 calc R U . G 3
H19O H 0.6797 -0.0590 0.9618 0.230 Uiso 1 1 calc R U . G 3
O43 O 0.4886(4) -0.4454(10) 0.6899(3) 0.092(4) Uani 1 1 d D . . H 3
N7 N 0.4288(4) -0.4861(10) 0.6965(3) 0.079(4) Uani 1 1 d D . . H 3
C171 C 0.4648(4) -0.5028(11) 0.6960(3) 0.074(5) Uani 1 1 d D . . H 3
H171 H 0.4727 -0.5631 0.7007 0.089 Uiso 1 1 calc R U . H 3
C172 C 0.4155(8) -0.3944(13) 0.6906(5) 0.124(10) Uani 1 1 d D . . H 3
H17D H 0.4363 -0.3520 0.6897 0.187 Uiso 1 1 calc R U . H 3
H17E H 0.3987 -0.3756 0.7063 0.187 Uiso 1 1 calc R U . H 3
H17F H 0.4026 -0.3938 0.6717 0.187 Uiso 1 1 calc R U . H 3
C173 C 0.4034(7) -0.5589(16) 0.7038(5) 0.117(9) Uani 1 1 d D . . H 3
H17G H 0.4171 -0.6137 0.7096 0.176 Uiso 1 1 calc R U . H 3
H17H H 0.3881 -0.5729 0.6867 0.176 Uiso 1 1 calc R U . H 3
H17I H 0.3877 -0.5393 0.7202 0.176 Uiso 1 1 calc R U . H 3
O51 O 0.6767(5) -0.2255(13) 0.6977(5) 0.163(8) Uani 1 1 d D U . I 5
N15 N 0.7368(9) -0.236(2) 0.6857(9) 0.191(9) Uani 1 1 d . U . I 5
C195 C 0.7109(7) -0.219(2) 0.7024(11) 0.180(9) Uani 1 1 d D U . I 5
H195 H 0.7176 -0.1966 0.7214 0.216 Uiso 1 1 calc R U . I 5
C196 C 0.7238(8) -0.271(2) 0.6528(6) 0.202(11) Uani 1 1 d D U . I 5
H19P H 0.7037 -0.3152 0.6548 0.303 Uiso 1 1 calc R U . I 5
H19Q H 0.7445 -0.3005 0.6428 0.303 Uiso 1 1 calc R U . I 5
H19R H 0.7155 -0.2185 0.6412 0.303 Uiso 1 1 calc R U . I 5
C197 C 0.7736(7) -0.236(2) 0.6904(8) 0.194(10) Uani 1 1 d D U . I 5
H19S H 0.7824 -0.1729 0.6912 0.291 Uiso 1 1 calc R U . I 5
H19T H 0.7859 -0.2685 0.6743 0.291 Uiso 1 1 calc R U . I 5
H19U H 0.7790 -0.2670 0.7091 0.291 Uiso 1 1 calc R U . I 5
O44 O 0.5109(4) -0.6973(9) 0.6927(3) 0.086(4) Uani 1 1 d D . . J 3
N8 N 0.5726(4) -0.6745(8) 0.6816(4) 0.084(5) Uani 1 1 d D . . J 3
C174 C 0.5374(4) -0.6512(13) 0.6844(4) 0.094(7) Uani 1 1 d D . . J 3
H174 H 0.5319 -0.5897 0.6793 0.113 Uiso 1 1 calc R U . J 3
C175 C 0.5822(5) -0.7668(12) 0.6903(7) 0.130(12) Uani 1 1 d D . . J 3
H17J H 0.5615 -0.7945 0.7008 0.195 Uiso 1 1 calc R U . J 3
H17K H 0.6037 -0.7651 0.7032 0.195 Uiso 1 1 calc R U . J 3
H17L H 0.5878 -0.8032 0.6728 0.195 Uiso 1 1 calc R U . J 3
C176 C 0.5988(7) -0.6106(15) 0.6693(6) 0.127(10) Uani 1 1 d D . . J 3
H17M H 0.6041 -0.6275 0.6488 0.190 Uiso 1 1 calc R U . J 3
H17N H 0.6215 -0.6125 0.6808 0.190 Uiso 1 1 calc R U . J 3
H17O H 0.5885 -0.5486 0.6699 0.190 Uiso 1 1 calc R U . J 3
O53 O 0.8830(3) -0.5781(8) 0.7622(3) 0.078(4) Uani 1 1 d D . . K 3
N17 N 0.8525(4) -0.6881(8) 0.7872(3) 0.071(4) Uani 1 1 d D . . K 3
C201 C 0.8641(3) -0.6024(8) 0.7834(3) 0.055(3) Uani 1 1 d D . . K 3
H201 H 0.8576 -0.5577 0.7977 0.066 Uiso 1 1 calc R U . K 3
C202 C 0.8625(8) -0.7588(12) 0.7664(5) 0.138(13) Uani 1 1 d D . . K 3
H20J H 0.8749 -0.7309 0.7495 0.207 Uiso 1 1 calc R U . K 3
H20K H 0.8403 -0.7904 0.7597 0.207 Uiso 1 1 calc R U . K 3
H20L H 0.8789 -0.8027 0.7759 0.207 Uiso 1 1 calc R U . K 3
C203 C 0.8319(6) -0.7063(15) 0.8138(4) 0.106(8) Uani 1 1 d D . . K 3
H20M H 0.8443 -0.7540 0.8253 0.160 Uiso 1 1 calc R U . K 3
H20N H 0.8072 -0.7269 0.8086 0.160 Uiso 1 1 calc R U . K 3
H20O H 0.8303 -0.6502 0.8256 0.160 Uiso 1 1 calc R U . K 3
O45 O 0.6018(5) -0.0692(13) 0.5172(5) 0.120(5) Uani 1 1 d . U . L 3
N9 N 0.5754(7) -0.199(2) 0.5318(7) 0.137(5) Uani 1 1 d . U . L 3
C177 C 0.5847(8) -0.110(2) 0.5367(9) 0.134(6) Uani 1 1 d . U . L 3
H177 H 0.5782 -0.0801 0.5545 0.161 Uiso 1 1 calc R U . L 3
C178 C 0.5801(9) -0.248(2) 0.5054(8) 0.156(8) Uani 1 1 d . U . L 3
H17P H 0.5567 -0.2509 0.4949 0.234 Uiso 1 1 calc R U . L 3
H17Q H 0.5885 -0.3104 0.5099 0.234 Uiso 1 1 calc R U . L 3
H17R H 0.5984 -0.2171 0.4932 0.234 Uiso 1 1 calc R U . L 3
C179 C 0.5524(9) -0.216(2) 0.5555(8) 0.159(8) Uani 1 1 d . U . L 3
H17S H 0.5567 -0.1697 0.5708 0.239 Uiso 1 1 calc R U . L 3
H17T H 0.5574 -0.2769 0.5635 0.239 Uiso 1 1 calc R U . L 3
H17U H 0.5269 -0.2127 0.5489 0.239 Uiso 1 1 calc R U . L 3
O55 O 0.8365(5) 0.1123(13) 0.4910(4) 0.114(5) Uani 1 1 d . U . M 3
N19 N 0.8490(6) 0.1264(17) 0.5389(5) 0.117(4) Uani 1 1 d . U . M 3
C207 C 0.8458(7) 0.078(2) 0.5141(6) 0.114(5) Uani 1 1 d . U . M 3
H207 H 0.8508 0.0138 0.5146 0.137 Uiso 1 1 calc R U . M 3
C208 C 0.8375(8) 0.2181(19) 0.5409(7) 0.130(7) Uani 1 1 d . U . M 3
H20P H 0.8372 0.2455 0.5212 0.194 Uiso 1 1 calc R U . M 3
H20Q H 0.8544 0.2522 0.5536 0.194 Uiso 1 1 calc R U . M 3
H20R H 0.8128 0.2203 0.5494 0.194 Uiso 1 1 calc R U . M 3
C209 C 0.8571(9) 0.088(2) 0.5663(6) 0.137(7) Uani 1 1 d . U . M 3
H20S H 0.8343 0.0691 0.5759 0.206 Uiso 1 1 calc R U . M 3
H20T H 0.8695 0.1336 0.5786 0.206 Uiso 1 1 calc R U . M 3
H20U H 0.8730 0.0348 0.5636 0.206 Uiso 1 1 calc R U . M 3
O46 O 0.5949(3) -0.4209(10) 0.6293(3) 0.092(5) Uani 1 1 d D . . N 3
N10 N 0.6278(4) -0.3136(7) 0.6052(3) 0.065(3) Uani 1 1 d D . . N 3
C180 C 0.6151(4) -0.3987(9) 0.6086(4) 0.079(5) Uani 1 1 d D . . N 3
H180 H 0.6217 -0.4439 0.5945 0.094 Uiso 1 1 calc R U . N 3
C181 C 0.6192(8) -0.2447(14) 0.6270(5) 0.114(9) Uani 1 1 d D . . N 3
H18A H 0.5999 -0.2676 0.6401 0.171 Uiso 1 1 calc R U . N 3
H18B H 0.6106 -0.1890 0.6171 0.171 Uiso 1 1 calc R U . N 3
H18C H 0.6411 -0.2306 0.6385 0.171 Uiso 1 1 calc R U . N 3
C182 C 0.6518(6) -0.2880(16) 0.5811(5) 0.107(8) Uani 1 1 d D . . N 3
H18D H 0.6644 -0.3425 0.5737 0.161 Uiso 1 1 calc R U . N 3
H18E H 0.6699 -0.2435 0.5881 0.161 Uiso 1 1 calc R U . N 3
H18F H 0.6372 -0.2606 0.5653 0.161 Uiso 1 1 calc R U . N 3
O47 O 0.7390(6) -0.7856(16) 0.6637(5) 0.149(8) Uani 1 1 d . . . O 3
N11 N 0.7073(6) -0.7737(12) 0.6201(5) 0.094(5) Uani 1 1 d . . . O 3
C183 C 0.7084(10) -0.7706(19) 0.6501(6) 0.126(10) Uani 1 1 d . . . O 3
H183 H 0.6868 -0.7574 0.6610 0.151 Uiso 1 1 calc R U . O 3
C184 C 0.7410(8) -0.7957(17) 0.6044(8) 0.144(13) Uani 1 1 d . . . O 3
H18G H 0.7392 -0.8575 0.5961 0.216 Uiso 1 1 calc R U . O 3
H18H H 0.7618 -0.7930 0.6180 0.216 Uiso 1 1 calc R U . O 3
H18I H 0.7448 -0.7514 0.5885 0.216 Uiso 1 1 calc R U . O 3
C185 C 0.6724(7) -0.7599(14) 0.6065(6) 0.102(7) Uani 1 1 d . . . O 3
H18J H 0.6646 -0.8167 0.5969 0.153 Uiso 1 1 calc R U . O 3
H18K H 0.6744 -0.7111 0.5918 0.153 Uiso 1 1 calc R U . O 3
H18L H 0.6544 -0.7425 0.6215 0.153 Uiso 1 1 calc R U . O 3
O48 O 0.6461(4) 0.0121(13) 0.8615(4) 0.119(4) Uani 1 1 d D U . P 3
N12 N 0.6074(5) -0.1136(13) 0.8563(4) 0.112(4) Uani 1 1 d D U . P 3
C186 C 0.6209(5) -0.0314(14) 0.8497(5) 0.115(4) Uani 1 1 d D U . P 3
H186 H 0.6095 -0.0016 0.8335 0.138 Uiso 1 1 calc R U . P 3
C187 C 0.6265(6) -0.1563(18) 0.8806(5) 0.118(5) Uani 1 1 d D U . P 3
H18M H 0.6449 -0.1988 0.8729 0.177 Uiso 1 1 calc R U . P 3
H18N H 0.6089 -0.1898 0.8928 0.177 Uiso 1 1 calc R U . P 3
H18O H 0.6385 -0.1090 0.8925 0.177 Uiso 1 1 calc R U . P 3
C188 C 0.5773(5) -0.1488(18) 0.8389(5) 0.112(5) Uani 1 1 d D U . P 3
H18P H 0.5733 -0.1089 0.8219 0.169 Uiso 1 1 calc R U . P 3
H18Q H 0.5550 -0.1505 0.8510 0.169 Uiso 1 1 calc R U . P 3
H18R H 0.5832 -0.2107 0.8321 0.169 Uiso 1 1 calc R U . P 3
N1 N 0.8035(4) -0.4491(9) 0.9451(3) 0.055(3) Uani 1 1 d . . . Q 4
N2 N 0.6784(4) -0.8085(10) 0.9301(3) 0.062(3) Uani 1 1 d . . . Q 4
C141 C 0.7672(4) -0.4280(13) 0.9438(4) 0.065(4) Uani 1 1 d . . . Q 4
H141 H 0.7593 -0.3661 0.9434 0.078 Uiso 1 1 calc R U . Q 4
C142 C 0.7420(5) -0.4996(12) 0.9432(4) 0.067(5) Uani 1 1 d . . . Q 4
H142 H 0.7166 -0.4859 0.9434 0.080 Uiso 1 1 calc R U . Q 4
C143 C 0.7531(4) -0.5901(10) 0.9424(3) 0.050(3) Uani 1 1 d . . . Q 4
C144 C 0.7916(4) -0.6072(10) 0.9438(3) 0.054(3) Uani 1 1 d . . . Q 4
H144 H 0.8007 -0.6681 0.9444 0.065 Uiso 1 1 calc R U . Q 4
C145 C 0.8149(5) -0.5348(14) 0.9444(4) 0.070(5) Uani 1 1 d . . . Q 4
H145 H 0.8405 -0.5463 0.9444 0.084 Uiso 1 1 calc R U . Q 4
C146 C 0.8299(5) -0.3739(11) 0.9467(4) 0.069(5) Uani 1 1 d . . . Q 4
H14A H 0.8472 -0.3854 0.9628 0.103 Uiso 1 1 calc R U . Q 4
H14B H 0.8169 -0.3163 0.9503 0.103 Uiso 1 1 calc R U . Q 4
H14C H 0.8434 -0.3698 0.9280 0.103 Uiso 1 1 calc R U . Q 4
C147 C 0.7279(4) -0.6672(11) 0.9395(3) 0.053(3) Uani 1 1 d . . . Q 4
C148 C 0.6907(4) -0.6504(11) 0.9303(4) 0.060(4) Uani 1 1 d . . . Q 4
H148 H 0.6825 -0.5895 0.9270 0.072 Uiso 1 1 calc R U . Q 4
C149 C 0.6679(5) -0.7203(10) 0.9264(4) 0.062(4) Uani 1 1 d . . . Q 4
H149 H 0.6433 -0.7079 0.9208 0.075 Uiso 1 1 calc R U . Q 4
C150 C 0.7133(6) -0.8290(12) 0.9398(4) 0.073(5) Uani 1 1 d . . . Q 4
H150 H 0.7204 -0.8908 0.9430 0.088 Uiso 1 1 calc R U . Q 4
C151 C 0.7380(5) -0.7586(11) 0.9446(3) 0.058(4) Uani 1 1 d . . . Q 4
H151 H 0.7620 -0.7723 0.9514 0.069 Uiso 1 1 calc R U . Q 4
C152 C 0.6535(5) -0.8841(13) 0.9247(4) 0.078(5) Uani 1 1 d . . . Q 4
H15A H 0.6443 -0.9076 0.9435 0.117 Uiso 1 1 calc R U . Q 4
H15B H 0.6665 -0.9330 0.9143 0.117 Uiso 1 1 calc R U . Q 4
H15C H 0.6329 -0.8628 0.9127 0.117 Uiso 1 1 calc R U . Q 4
N3 N 0.4594(3) 0.0802(9) 0.6972(2) 0.049(3) Uani 1 1 d . . . R 4
N4 N 0.5812(3) -0.2877(9) 0.7025(3) 0.055(3) Uani 1 1 d . . . R 4
C153 C 0.4455(4) -0.0066(9) 0.6966(3) 0.046(3) Uani 1 1 d . . . R 4
H153 H 0.4199 -0.0173 0.6961 0.055 Uiso 1 1 calc R U . R 4
C154 C 0.4705(4) -0.0794(10) 0.6968(3) 0.050(3) Uani 1 1 d . . . R 4
H154 H 0.4613 -0.1402 0.6961 0.059 Uiso 1 1 calc R U . R 4
C155 C 0.5079(4) -0.0659(9) 0.6981(3) 0.042(3) Uani 1 1 d . . . R 4
C156 C 0.5199(4) 0.0248(11) 0.6991(3) 0.051(3) Uani 1 1 d . . . R 4
H156 H 0.5454 0.0372 0.7006 0.062 Uiso 1 1 calc R U . R 4
C157 C 0.4963(4) 0.0946(12) 0.6981(4) 0.060(4) Uani 1 1 d . . . R 4
H157 H 0.5054 0.1556 0.6981 0.072 Uiso 1 1 calc R U . R 4
C158 C 0.4341(4) 0.1611(11) 0.6968(4) 0.061(4) Uani 1 1 d . . . R 4
H15D H 0.4274 0.1775 0.7170 0.092 Uiso 1 1 calc R U . R 4
H15E H 0.4119 0.1456 0.6856 0.092 Uiso 1 1 calc R U . R 4
H15F H 0.4464 0.2131 0.6874 0.092 Uiso 1 1 calc R U . R 4
C159 C 0.5330(3) -0.1428(10) 0.6984(3) 0.044(3) Uani 1 1 d . . . R 4
C160 C 0.5218(4) -0.2338(10) 0.6950(3) 0.057(4) Uani 1 1 d . . . R 4
H160 H 0.4968 -0.2471 0.6909 0.068 Uiso 1 1 calc R U . R 4
C161 C 0.5466(5) -0.3042(11) 0.6977(4) 0.062(4) Uani 1 1 d . . . R 4
H161 H 0.5384 -0.3657 0.6959 0.074 Uiso 1 1 calc R U . R 4
C162 C 0.5939(4) -0.2026(11) 0.7051(4) 0.062(4) Uani 1 1 d . . . R 4
H162 H 0.6194 -0.1929 0.7077 0.074 Uiso 1 1 calc R U . R 4
C163 C 0.5709(4) -0.1288(10) 0.7040(3) 0.057(4) Uani 1 1 d . . . R 4
H163 H 0.5802 -0.0687 0.7069 0.069 Uiso 1 1 calc R U . R 4
C164 C 0.6081(5) -0.3680(13) 0.7058(4) 0.084(6) Uani 1 1 d . . . R 4
H16A H 0.6024 -0.4020 0.7238 0.127 Uiso 1 1 calc R U . R 4
H16B H 0.6332 -0.3445 0.7068 0.127 Uiso 1 1 calc R U . R 4
H16C H 0.6057 -0.4088 0.6888 0.127 Uiso 1 1 calc R U . R 4
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O8 Zn1 O1 111.5(4) 4_455 . ?
O8 Zn1 O4 110.0(3) 4_455 1_565 ?
O1 Zn1 O4 124.8(4) . 1_565 ?
O8 Zn1 O9 99.6(4) 4_455 . ?
O1 Zn1 O9 105.5(4) . . ?
O4 Zn1 O9 101.7(4) 1_565 . ?
O2 Zn2 O3 125.5(4) . 1_565 ?
O2 Zn2 O5 114.8(4) . . ?
O3 Zn2 O5 109.6(4) 1_565 . ?
O2 Zn2 O10 105.9(4) . . ?
O3 Zn2 O10 97.6(4) 1_565 . ?
O5 Zn2 O10 97.6(4) . . ?
O2 Zn2 O6 90.5(4) . . ?
O3 Zn2 O6 87.4(3) 1_565 . ?
O5 Zn2 O6 58.1(3) . . ?
O10 Zn2 O6 155.1(3) . . ?
O17 Zn3 O16 110.6(4) . 1_545 ?
O17 Zn3 O13 109.2(4) . . ?
O16 Zn3 O13 126.9(4) 1_545 . ?
O17 Zn3 O12 102.2(4) . . ?
O16 Zn3 O12 100.9(4) 1_545 . ?
O13 Zn3 O12 103.6(4) . . ?
O15 Zn4 O14 129.5(4) 1_545 . ?
O15 Zn4 O20 113.2(5) 1_545 4 ?
O14 Zn4 O20 111.0(4) . 4 ?
O15 Zn4 O11 97.4(4) 1_545 . ?
O14 Zn4 O11 100.3(4) . . ?
O20 Zn4 O11 97.2(4) 4 . ?
O15 Zn4 O19 90.4(4) 1_545 4 ?
O14 Zn4 O19 92.3(4) . 4 ?
O20 Zn4 O19 58.6(4) 4 4 ?
O11 Zn4 O19 155.6(4) . 4 ?
O15 Zn4 C70 103.5(4) 1_545 4 ?
O14 Zn4 C70 102.7(4) . 4 ?
O20 Zn4 C70 29.6(4) 4 4 ?
O11 Zn4 C70 126.7(4) . 4 ?
O19 Zn4 C70 29.1(4) 4 4 ?
C1 O1 Zn1 132.5(8) . . ?
C1 O2 Zn2 129.4(7) . . ?
C14 O3 Zn2 133.3(8) . 1_545 ?
C14 O4 Zn1 130.8(7) . 1_545 ?
C15 O5 Zn2 100.4(8) . . ?
C15 O6 Zn2 80.3(7) . . ?
C28 O8 Zn1 114.0(7) . 4 ?
C29 O9 Zn1 128.7(8) . . ?
C29 O10 Zn2 135.1(9) . . ?
C42 O11 Zn4 138.1(9) . . ?
C42 O12 Zn3 126.6(8) . . ?
C43 O13 Zn3 132.5(8) . . ?
C43 O14 Zn4 126.1(7) . . ?
C56 O15 Zn4 130.3(8) . 1_565 ?
C56 O16 Zn3 125.5(8) . 1_565 ?
C57 O17 Zn3 111.7(9) . . ?
C70 O19 Zn4 79.5(7) . 4_455 ?
C70 O20 Zn4 99.1(7) . 4_455 ?
O1 C1 O2 124.4(9) . . ?
O1 C1 C2 119.9(9) . . ?
O2 C1 C2 115.8(9) . . ?
C7 C2 C3 119.6(10) . . ?
C7 C2 C1 121.7(10) . . ?
C3 C2 C1 118.7(9) . . ?
C4 C3 C2 118.9(10) . . ?
C3 C4 C5 121.9(11) . . ?
C4 C5 C6 118.2(9) . . ?
C4 C5 C8 121.5(10) . . ?
C6 C5 C8 120.3(9) . . ?
C7 C6 C5 120.2(9) . . ?
C6 C7 C2 121.2(10) . . ?
C13 C8 C9 116.9(9) . . ?
C13 C8 C5 122.2(9) . . ?
C9 C8 C5 121.0(9) . . ?
C10 C9 C8 122.1(10) . . ?
C9 C10 C11 118.2(10) . . ?
C12 C11 C10 118.5(9) . . ?
C12 C11 C14 123.8(10) . . ?
C10 C11 C14 117.6(10) . . ?
C11 C12 C13 122.5(10) . . ?
C12 C13 C8 121.9(10) . . ?
O4 C14 O3 125.0(10) . . ?
O4 C14 C11 120.3(10) . . ?
O3 C14 C11 114.7(9) . . ?
O5 C15 O6 120.7(11) . . ?
O5 C15 C16 119.7(11) . . ?
O6 C15 C16 119.4(12) . . ?
C21 C16 C17 116.5(11) . . ?
C21 C16 C15 120.9(12) . . ?
C17 C16 C15 122.6(12) . . ?
C16 C17 C18 123.1(13) . . ?
C17 C18 C19 120.8(13) . . ?
C20 C19 C18 116.0(11) . . ?
C20 C19 C22 121.4(12) . . ?
C18 C19 C22 122.6(11) . . ?
C19 C20 C21 121.1(14) . . ?
C16 C21 C20 122.4(13) . . ?
C27 C22 C23 114.3(11) . . ?
C27 C22 C19 123.7(12) . . ?
C23 C22 C19 122.0(11) . . ?
C24 C23 C22 122.9(13) . . ?
C25 C24 C23 119.0(13) . . ?
C26 C25 C24 119.0(12) . . ?
C26 C25 C28 123.0(12) . . ?
C24 C25 C28 118.0(13) . . ?
C25 C26 C27 121.0(13) . . ?
C26 C27 C22 123.6(13) . . ?
O7 C28 O8 120.4(10) . . ?
O7 C28 C25 125.6(13) . . ?
O8 C28 C25 113.7(11) . . ?
O10 C29 O9 127.2(13) . . ?
O10 C29 C30 118.0(11) . . ?
O9 C29 C30 114.7(11) . . ?
C35 C30 C31 118.1(14) . . ?
C35 C30 C29 118.7(13) . . ?
C31 C30 C29 123.2(11) . . ?
C30 C31 C32 121.9(13) . . ?
C31 C32 C33 122.4(13) . . ?
C34 C33 C32 114.4(14) . . ?
C34 C33 C36 122.3(12) . . ?
C32 C33 C36 123.2(11) . . ?
C33 C34 C35 123.2(14) . . ?
C30 C35 C34 120.0(14) . . ?
C37 C36 C41 115.8(13) . . ?
C37 C36 C33 121.5(12) . . ?
C41 C36 C33 122.6(12) . . ?
C36 C37 C38 121.3(13) . . ?
C39 C38 C37 119.8(14) . . ?
C40 C39 C38 118.8(14) . . ?
C40 C39 C42 121.9(12) . . ?
C38 C39 C42 119.2(12) . . ?
C41 C40 C39 122.4(14) . . ?
C40 C41 C36 121.7(14) . . ?
O12 C42 O11 124.5(12) . . ?
O12 C42 C39 121.6(11) . . ?
O11 C42 C39 113.8(11) . . ?
O13 C43 O14 122.7(11) . . ?
O13 C43 C44 119.3(12) . . ?
O14 C43 C44 118.0(11) . . ?
C45 C44 C49 119.9(11) . . ?
C45 C44 C43 120.7(11) . . ?
C49 C44 C43 119.2(11) . . ?
C44 C45 C46 121.0(12) . . ?
C47 C46 C45 119.6(12) . . ?
C46 C47 C48 118.6(10) . . ?
C46 C47 C50 120.9(11) . . ?
C48 C47 C50 120.4(10) . . ?
C49 C48 C47 123.1(12) . . ?
C48 C49 C44 117.6(12) . . ?
C55 C50 C51 118.3(10) . . ?
C55 C50 C47 121.6(11) . . ?
C51 C50 C47 120.0(10) . . ?
C52 C51 C50 120.2(10) . . ?
C51 C52 C53 120.6(10) . . ?
C54 C53 C52 117.2(11) . . ?
C54 C53 C56 122.4(10) . . ?
C52 C53 C56 120.3(10) . . ?
C53 C54 C55 122.0(12) . . ?
C50 C55 C54 121.7(11) . . ?
O15 C56 O16 126.8(11) . . ?
O15 C56 C53 115.7(9) . . ?
O16 C56 C53 117.4(10) . . ?
O18 C57 O17 122.2(13) . . ?
O18 C57 C58 121.4(13) . . ?
O17 C57 C58 116.4(13) . . ?
C63 C58 C59 117.5(11) . . ?
C63 C58 C57 119.9(11) . . ?
C59 C58 C57 122.5(12) . . ?
C60 C59 C58 121.8(14) . . ?
C61 C60 C59 119.8(13) . . ?
C60 C61 C62 119.7(12) . . ?
C60 C61 C64 119.6(12) . . ?
C62 C61 C64 120.5(12) . . ?
C63 C62 C61 120.4(13) . . ?
C58 C63 C62 120.7(13) . . ?
C69 C64 C65 116.5(11) . . ?
C69 C64 C61 121.7(12) . . ?
C65 C64 C61 121.8(12) . . ?
C66 C65 C64 123.0(13) . . ?
C65 C66 C67 119.5(13) . . ?
C68 C67 C66 118.5(12) . . ?
C68 C67 C70 121.9(12) . . ?
C66 C67 C70 119.6(11) . . ?
C67 C68 C69 120.7(13) . . ?
C64 C69 C68 121.7(12) . . ?
O19 C70 O20 122.8(10) . . ?
O19 C70 C67 120.6(12) . . ?
O20 C70 C67 116.6(10) . . ?
O19 C70 Zn4 71.4(6) . 4_455 ?
O20 C70 Zn4 51.4(6) . 4_455 ?
C67 C70 Zn4 168.0(10) . 4_455 ?
O21 Zn5 O24 126.3(4) . 1_545 ?
O21 Zn5 O29 111.6(4) . . ?
O24 Zn5 O29 110.4(4) 1_545 . ?
O21 Zn5 O26 101.6(4) . . ?
O24 Zn5 O26 103.5(4) 1_545 . ?
O29 Zn5 O26 98.7(4) . . ?
O22 Zn6 O23 128.6(4) . 1_545 ?
O22 Zn6 O32 109.3(4) . 4_545 ?
O23 Zn6 O32 115.1(4) 1_545 4_545 ?
O22 Zn6 O25 98.5(4) . . ?
O23 Zn6 O25 100.0(4) 1_545 . ?
O32 Zn6 O25 97.7(4) 4_545 . ?
O22 Zn6 O31 90.7(4) . 4_545 ?
O23 Zn6 O31 91.7(4) 1_545 4_545 ?
O32 Zn6 O31 57.8(4) 4_545 4_545 ?
O25 Zn6 O31 155.5(4) . 4_545 ?
O22 Zn6 C112 99.6(5) . 4_545 ?
O23 Zn6 C112 105.8(4) 1_545 4_545 ?
O32 Zn6 C112 30.0(4) 4_545 4_545 ?
O25 Zn6 C112 127.6(4) . 4_545 ?
O31 Zn6 C112 27.9(4) 4_545 4_545 ?
O37 Zn7 O36 109.5(4) . 1_545 ?
O37 Zn7 O33 112.2(4) . . ?
O36 Zn7 O33 127.7(4) 1_545 . ?
O37 Zn7 O27 99.2(4) . . ?
O36 Zn7 O27 102.0(4) 1_545 . ?
O33 Zn7 O27 101.2(4) . . ?
O34 Zn8 O35 125.3(4) . 1_545 ?
O34 Zn8 O40 110.6(4) . 4_545 ?
O35 Zn8 O40 113.7(4) 1_545 4_545 ?
O34 Zn8 O28 106.8(4) . . ?
O35 Zn8 O28 99.2(4) 1_545 . ?
O40 Zn8 O28 95.6(4) 4_545 . ?
O34 Zn8 O39 92.1(4) . 4_545 ?
O35 Zn8 O39 85.8(4) 1_545 4_545 ?
O40 Zn8 O39 57.7(4) 4_545 4_545 ?
O28 Zn8 O39 151.9(4) . 4_545 ?
O34 Zn8 C140 103.1(4) . 4_545 ?
O35 Zn8 C140 100.0(4) 1_545 4_545 ?
O40 Zn8 C140 29.6(4) 4_545 4_545 ?
O28 Zn8 C140 124.7(4) . 4_545 ?
O39 Zn8 C140 28.1(4) 4_545 4_545 ?
C71 O21 Zn5 132.3(9) . . ?
C71 O22 Zn6 129.6(8) . . ?
C84 O23 Zn6 128.6(8) . 1_565 ?
C84 O24 Zn5 127.9(7) . 1_565 ?
C85 O25 Zn6 136.3(9) . . ?
C85 O26 Zn5 127.9(9) . . ?
C98 O27 Zn7 131.6(8) . . ?
C98 O28 Zn8 130.1(9) . . ?
C99 O29 Zn5 106.6(9) . . ?
C112 O31 Zn6 79.6(10) . 4_445 ?
C112 O32 Zn6 101.2(9) . 4_445 ?
C113 O33 Zn7 130.9(8) . . ?
C113 O34 Zn8 127.1(7) . . ?
C126 O35 Zn8 133.0(8) . 1_565 ?
C126 O36 Zn7 126.7(7) . 1_565 ?
C127 O37 Zn7 109.3(9) . . ?
C140 O39 Zn8 81.1(8) . 4_445 ?
C140 O40 Zn8 101.2(8) . 4_445 ?
O22 C71 O21 122.2(11) . . ?
O22 C71 C72 120.0(11) . . ?
O21 C71 C72 117.8(11) . . ?
C73 C72 C77 117.9(10) . . ?
C73 C72 C71 122.1(12) . . ?
C77 C72 C71 119.9(11) . . ?
C74 C73 C72 121.3(11) . . ?
C73 C74 C75 121.5(12) . . ?
C76 C75 C74 118.0(10) . . ?
C76 C75 C78 120.8(10) . . ?
C74 C75 C78 121.1(10) . . ?
C77 C76 C75 119.5(11) . . ?
C76 C77 C72 121.8(11) . . ?
C83 C78 C79 119.3(10) . . ?
C83 C78 C75 120.3(10) . . ?
C79 C78 C75 120.4(10) . . ?
C78 C79 C80 119.8(11) . . ?
C81 C80 C79 120.7(11) . . ?
C80 C81 C82 120.9(10) . . ?
C80 C81 C84 122.5(11) . . ?
C82 C81 C84 116.7(10) . . ?
C81 C82 C83 118.3(10) . . ?
C78 C83 C82 121.1(10) . . ?
O23 C84 O24 126.5(10) . . ?
O23 C84 C81 119.4(10) . . ?
O24 C84 C81 114.1(10) . . ?
O25 C85 O26 123.5(13) . . ?
O25 C85 C86 117.4(10) . . ?
O26 C85 C86 119.1(11) . . ?
C87 C86 C91 118.7(13) . . ?
C87 C86 C85 121.8(11) . . ?
C91 C86 C85 119.3(12) . . ?
C86 C87 C88 119.6(13) . . ?
C89 C88 C87 124.6(13) . . ?
C88 C89 C90 115.6(13) . . ?
C88 C89 C92 123.4(13) . . ?
C90 C89 C92 120.7(13) . . ?
C91 C90 C89 121.0(15) . . ?
C90 C91 C86 119.3(14) . . ?
C97 C92 C93 116.3(15) . . ?
C97 C92 C89 122.8(13) . . ?
C93 C92 C89 120.8(14) . . ?
C94 C93 C92 120.5(16) . . ?
C95 C94 C93 121.8(15) . . ?
C96 C95 C94 117.7(15) . . ?
C96 C95 C98 122.2(14) . . ?
C94 C95 C98 120.1(13) . . ?
C95 C96 C97 122.0(13) . . ?
C92 C97 C96 121.5(13) . . ?
O28 C98 O27 124.0(12) . . ?
O28 C98 C95 118.6(12) . . ?
O27 C98 C95 117.3(12) . . ?
O30 C99 O29 124.1(13) . . ?
O30 C99 C100 118.5(16) . . ?
O29 C99 C100 117.4(15) . . ?
C105 C100 C101 118.1(13) . . ?
C105 C100 C99 119.8(15) . . ?
C101 C100 C99 122.1(15) . . ?
C100 C101 C102 121.8(15) . . ?
C103 C102 C101 121.6(16) . . ?
C102 C103 C104 116.8(13) . . ?
C102 C103 C106 124.3(14) . . ?
C104 C103 C106 118.9(13) . . ?
C103 C104 C105 119.9(15) . . ?
C100 C105 C104 121.6(16) . . ?
C111 C106 C107 116.5(13) . . ?
C111 C106 C103 120.4(13) . . ?
C107 C106 C103 122.9(14) . . ?
C108 C107 C106 122.0(15) . . ?
C107 C108 C109 120.7(14) . . ?
C110 C109 C108 120.0(12) . . ?
C110 C109 C112 120.5(14) . . ?
C108 C109 C112 119.5(13) . . ?
C109 C110 C111 120.8(13) . . ?
C106 C111 C110 119.9(13) . . ?
O31 C112 O32 121.2(15) . . ?
O31 C112 C109 122.7(15) . . ?
O32 C112 C109 116.2(13) . . ?
O31 C112 Zn6 72.5(9) . 4_445 ?
O32 C112 Zn6 48.9(7) . 4_445 ?
C109 C112 Zn6 164.2(11) . 4_445 ?
O33 C113 O34 125.7(9) . . ?
O33 C113 C114 119.9(10) . . ?
O34 C113 C114 114.4(9) . . ?
C115 C114 C119 119.8(11) . . ?
C115 C114 C113 121.5(10) . . ?
C119 C114 C113 118.6(10) . . ?
C114 C115 C116 121.3(11) . . ?
C115 C116 C117 119.4(10) . . ?
C118 C117 C116 118.4(9) . . ?
C118 C117 C120 121.4(9) . . ?
C116 C117 C120 120.2(10) . . ?
C119 C118 C117 120.6(10) . . ?
C114 C119 C118 120.6(10) . . ?
C125 C120 C121 119.0(9) . . ?
C125 C120 C117 119.8(9) . . ?
C121 C120 C117 121.3(9) . . ?
C122 C121 C120 120.6(10) . . ?
C123 C122 C121 120.2(10) . . ?
C122 C123 C124 118.9(9) . . ?
C122 C123 C126 119.6(9) . . ?
C124 C123 C126 121.5(10) . . ?
C125 C124 C123 121.9(10) . . ?
C124 C125 C120 119.4(10) . . ?
O36 C126 O35 126.1(10) . . ?
O36 C126 C123 117.9(10) . . ?
O35 C126 C123 116.0(10) . . ?
O38 C127 O37 121.0(12) . . ?
O38 C127 C128 121.2(15) . . ?
O37 C127 C128 117.8(13) . . ?
C129 C128 C133 118.7(13) . . ?
C129 C128 C127 120.5(13) . . ?
C133 C128 C127 120.3(14) . . ?
C128 C129 C130 120.5(15) . . ?
C129 C130 C131 120.4(14) . . ?
C132 C131 C130 118.1(13) . . ?
C132 C131 C134 121.9(14) . . ?
C130 C131 C134 119.7(13) . . ?
C131 C132 C133 120.2(14) . . ?
C132 C133 C128 121.5(15) . . ?
C139 C134 C135 119.0(13) . . ?
C139 C134 C131 119.8(14) . . ?
C135 C134 C131 121.2(14) . . ?
C134 C135 C136 120.3(13) . . ?
C137 C136 C135 121.2(14) . . ?
C136 C137 C138 119.2(12) . . ?
C136 C137 C140 122.1(13) . . ?
C138 C137 C140 118.7(13) . . ?
C139 C138 C137 118.7(15) . . ?
C134 C139 C138 121.5(16) . . ?
O39 C140 O40 120.0(11) . . ?
O39 C140 C137 121.0(14) . . ?
O40 C140 C137 119.0(12) . . ?
O39 C140 Zn8 70.8(7) . 4_445 ?
O40 C140 Zn8 49.3(5) . 4_445 ?
C137 C140 Zn8 168.1(11) . 4_445 ?
C210 N20 C212 125(2) . . ?
C210 N20 C211 115(2) . . ?
C212 N20 C211 120(2) . . ?
O56 C210 N20 129(2) . . ?
C199 N16 C198 129(4) . . ?
C199 N16 C200 121(3) . . ?
C198 N16 C200 108(3) . . ?
N16 C198 O52 108(4) . . ?
C192 N14 C193 117.8(18) . . ?
C192 N14 C194 123.9(16) . . ?
C193 N14 C194 118.0(16) . . ?
O50 C192 N14 124.4(19) . . ?
C165 N5 C166 122.0(17) . . ?
C165 N5 C167 124.1(17) . . ?
C166 N5 C167 113.1(18) . . ?
O41 C165 N5 121.8(18) . . ?
C204 N18 C205 123.6(15) . . ?
C204 N18 C206 119.8(14) . . ?
C205 N18 C206 116.5(15) . . ?
O54 C204 N18 124.5(17) . . ?
C168 N6 C170 119(2) . . ?
C168 N6 C169 120(2) . . ?
C170 N6 C169 120(2) . . ?
O42 C168 N6 122(2) . . ?
C189 N13 C191 120(2) . . ?
C189 N13 C190 118(2) . . ?
C191 N13 C190 121(2) . . ?
O49 C189 N13 127(2) . . ?
C171 N7 C172 119.6(18) . . ?
C171 N7 C173 119.9(17) . . ?
C172 N7 C173 120(2) . . ?
O43 C171 N7 124.7(17) . . ?
C195 N15 C197 131(5) . . ?
C195 N15 C196 114(4) . . ?
C197 N15 C196 115(3) . . ?
N15 C195 O51 129(5) . . ?
C174 N8 C175 116.3(15) . . ?
C174 N8 C176 120.5(17) . . ?
C175 N8 C176 123.2(18) . . ?
O44 C174 N8 130.1(19) . . ?
C201 N17 C202 120.3(13) . . ?
C201 N17 C203 116.5(13) . . ?
C202 N17 C203 123.1(14) . . ?
O53 C201 N17 123.2(13) . . ?
C177 N9 C179 101(3) . . ?
C177 N9 C178 126(4) . . ?
C179 N9 C178 130(3) . . ?
O45 C177 N9 118(4) . . ?
C207 N19 C209 124(3) . . ?
C207 N19 C208 122(2) . . ?
C209 N19 C208 113(3) . . ?
O55 C207 N19 122(3) . . ?
C180 N10 C181 119.5(16) . . ?
C180 N10 C182 122.5(15) . . ?
C181 N10 C182 117.9(17) . . ?
O46 C180 N10 122.6(16) . . ?
C183 N11 C185 117(3) . . ?
C183 N11 C184 118(3) . . ?
C185 N11 C184 125(2) . . ?
O47 C183 N11 120(3) . . ?
C186 N12 C188 118.5(17) . . ?
C186 N12 C187 112.4(19) . . ?
C188 N12 C187 129(2) . . ?
O48 C186 N12 130(2) . . ?
C145 N1 C141 121.4(15) . . ?
C145 N1 C146 120.3(16) . . ?
C141 N1 C146 118.3(15) . . ?
C149 N2 C150 120.5(15) . . ?
C149 N2 C152 121.7(15) . . ?
C150 N2 C152 117.8(16) . . ?
N1 C141 C142 118.2(18) . . ?
C143 C142 C141 121.6(18) . . ?
C142 C143 C144 117.0(15) . . ?
C142 C143 C147 123.7(15) . . ?
C144 C143 C147 119.3(14) . . ?
C145 C144 C143 118.8(16) . . ?
N1 C145 C144 122.8(18) . . ?
C151 C147 C148 117.2(15) . . ?
C151 C147 C143 123.6(15) . . ?
C148 C147 C143 119.2(14) . . ?
C149 C148 C147 119.8(16) . . ?
C148 C149 N2 122.4(16) . . ?
N2 C150 C151 119.3(17) . . ?
C150 C151 C147 120.6(16) . . ?
C157 N3 C153 120.7(13) . . ?
C157 N3 C158 119.2(13) . . ?
C153 N3 C158 120.2(12) . . ?
C161 N4 C162 121.6(14) . . ?
C161 N4 C164 119.5(15) . . ?
C162 N4 C164 118.9(14) . . ?
N3 C153 C154 117.6(13) . . ?
C155 C154 C153 122.4(14) . . ?
C154 C155 C156 116.6(14) . . ?
C154 C155 C159 121.0(13) . . ?
C156 C155 C159 122.4(13) . . ?
C157 C156 C155 121.4(14) . . ?
C156 C157 N3 121.3(16) . . ?
C160 C159 C163 116.2(14) . . ?
C160 C159 C155 123.3(12) . . ?
C163 C159 C155 120.4(13) . . ?
C161 C160 C159 120.5(15) . . ?
N4 C161 C160 121.0(15) . . ?
N4 C162 C163 121.3(14) . . ?
C162 C163 C159 119.4(14) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O8 1.928(6) 4_455 ?
Zn1 O1 1.935(8) . ?
Zn1 O4 1.945(7) 1_565 ?
Zn1 O9 1.988(9) . ?
Zn2 O2 1.956(8) . ?
Zn2 O3 1.964(8) 1_565 ?
Zn2 O5 1.971(8) . ?
Zn2 O10 1.995(10) . ?
Zn2 O6 2.399(9) . ?
Zn3 O17 1.923(9) . ?
Zn3 O16 1.939(8) 1_545 ?
Zn3 O13 1.966(8) . ?
Zn3 O12 1.994(9) . ?
Zn4 O15 1.938(9) 1_545 ?
Zn4 O14 1.938(7) . ?
Zn4 O20 2.000(8) 4 ?
Zn4 O11 2.009(9) . ?
Zn4 O19 2.437(9) 4 ?
Zn4 C70 2.528(12) 4 ?
O1 C1 1.263(13) . ?
O2 C1 1.284(13) . ?
O3 C14 1.260(13) . ?
O3 Zn2 1.964(8) 1_545 ?
O4 C14 1.245(13) . ?
O4 Zn1 1.944(7) 1_545 ?
O5 C15 1.235(16) . ?
O6 C15 1.243(16) . ?
O7 C28 1.236(16) . ?
O8 C28 1.341(17) . ?
O8 Zn1 1.929(6) 4 ?
O9 C29 1.269(15) . ?
O10 C29 1.216(15) . ?
O11 C42 1.292(14) . ?
O12 C42 1.215(15) . ?
O13 C43 1.233(15) . ?
O14 C43 1.272(15) . ?
O15 C56 1.251(14) . ?
O15 Zn4 1.938(9) 1_565 ?
O16 C56 1.271(14) . ?
O16 Zn3 1.939(8) 1_565 ?
O17 C57 1.243(17) . ?
O18 C57 1.215(18) . ?
O19 C70 1.249(15) . ?
O19 Zn4 2.437(9) 4_455 ?
O20 C70 1.263(16) . ?
O20 Zn4 2.000(8) 4_455 ?
C1 C2 1.484(12) . ?
C2 C7 1.370(15) . ?
C2 C3 1.413(15) . ?
C3 C4 1.369(15) . ?
C4 C5 1.384(15) . ?
C5 C6 1.412(14) . ?
C5 C8 1.475(12) . ?
C6 C7 1.365(15) . ?
C8 C13 1.393(15) . ?
C8 C9 1.404(14) . ?
C9 C10 1.384(14) . ?
C10 C11 1.452(13) . ?
C11 C12 1.343(15) . ?
C11 C14 1.475(13) . ?
C12 C13 1.358(13) . ?
C15 C16 1.495(15) . ?
C16 C21 1.34(2) . ?
C16 C17 1.359(19) . ?
C17 C18 1.362(18) . ?
C18 C19 1.387(17) . ?
C19 C20 1.377(18) . ?
C19 C22 1.462(14) . ?
C20 C21 1.383(19) . ?
C22 C27 1.373(17) . ?
C22 C23 1.397(18) . ?
C23 C24 1.391(17) . ?
C24 C25 1.381(18) . ?
C25 C26 1.338(19) . ?
C25 C28 1.472(15) . ?
C26 C27 1.371(15) . ?
C29 C30 1.499(18) . ?
C30 C35 1.36(2) . ?
C30 C31 1.362(17) . ?
C31 C32 1.374(19) . ?
C32 C33 1.395(17) . ?
C33 C34 1.379(19) . ?
C33 C36 1.431(19) . ?
C34 C35 1.41(3) . ?
C36 C37 1.406(18) . ?
C36 C41 1.418(18) . ?
C37 C38 1.41(2) . ?
C38 C39 1.379(19) . ?
C39 C40 1.37(2) . ?
C39 C42 1.476(19) . ?
C40 C41 1.34(2) . ?
C43 C44 1.468(16) . ?
C44 C45 1.389(16) . ?
C44 C49 1.421(17) . ?
C45 C46 1.415(16) . ?
C46 C47 1.389(16) . ?
C47 C48 1.401(16) . ?
C47 C50 1.479(14) . ?
C48 C49 1.392(15) . ?
C50 C55 1.363(16) . ?
C50 C51 1.414(15) . ?
C51 C52 1.383(15) . ?
C52 C53 1.429(15) . ?
C53 C54 1.368(17) . ?
C53 C56 1.478(15) . ?
C54 C55 1.380(18) . ?
C57 C58 1.477(16) . ?
C58 C63 1.390(19) . ?
C58 C59 1.41(2) . ?
C59 C60 1.389(16) . ?
C60 C61 1.367(19) . ?
C61 C62 1.401(19) . ?
C61 C64 1.490(15) . ?
C62 C63 1.393(17) . ?
C64 C69 1.386(18) . ?
C64 C65 1.391(19) . ?
C65 C66 1.375(19) . ?
C66 C67 1.399(18) . ?
C67 C68 1.383(17) . ?
C67 C70 1.475(16) . ?
C68 C69 1.388(17) . ?
C70 Zn4 2.528(12) 4_455 ?
Zn5 O21 1.930(9) . ?
Zn5 O24 1.940(8) 1_545 ?
Zn5 O29 1.944(8) . ?
Zn5 O26 1.993(9) . ?
Zn6 O22 1.941(8) . ?
Zn6 O23 1.945(8) 1_545 ?
Zn6 O32 1.955(8) 4_545 ?
Zn6 O25 2.011(9) . ?
Zn6 O31 2.469(10) 4_545 ?
Zn6 C112 2.546(17) 4_545 ?
Zn7 O37 1.897(7) . ?
Zn7 O36 1.950(7) 1_545 ?
Zn7 O33 1.955(8) . ?
Zn7 O27 1.979(9) . ?
Zn8 O34 1.936(8) . ?
Zn8 O35 1.966(9) 1_545 ?
Zn8 O40 1.972(7) 4_545 ?
Zn8 O28 1.986(9) . ?
Zn8 O39 2.441(10) 4_545 ?
Zn8 C140 2.554(13) 4_545 ?
O21 C71 1.282(14) . ?
O22 C71 1.250(14) . ?
O23 C84 1.243(14) . ?
O23 Zn6 1.945(8) 1_565 ?
O24 C84 1.290(14) . ?
O24 Zn5 1.940(8) 1_565 ?
O25 C85 1.246(15) . ?
O26 C85 1.257(14) . ?
O27 C98 1.286(16) . ?
O28 C98 1.270(16) . ?
O29 C99 1.26(2) . ?
O30 C99 1.24(2) . ?
O31 C112 1.211(18) . ?
O31 Zn6 2.469(10) 4_445 ?
O32 C112 1.296(18) . ?
O32 Zn6 1.955(8) 4_445 ?
O33 C113 1.215(14) . ?
O34 C113 1.315(14) . ?
O35 C126 1.259(14) . ?
O35 Zn8 1.966(9) 1_565 ?
O36 C126 1.250(14) . ?
O36 Zn7 1.950(7) 1_565 ?
O37 C127 1.287(19) . ?
O38 C127 1.264(18) . ?
O39 C140 1.218(17) . ?
O39 Zn8 2.441(10) 4_445 ?
O40 C140 1.285(17) . ?
O40 Zn8 1.972(7) 4_445 ?
C71 C72 1.466(14) . ?
C72 C73 1.380(17) . ?
C72 C77 1.399(18) . ?
C73 C74 1.348(16) . ?
C74 C75 1.414(16) . ?
C75 C76 1.390(16) . ?
C75 C78 1.489(14) . ?
C76 C77 1.382(13) . ?
C78 C83 1.366(16) . ?
C78 C79 1.389(16) . ?
C79 C80 1.391(15) . ?
C80 C81 1.344(16) . ?
C81 C82 1.393(15) . ?
C81 C84 1.513(13) . ?
C82 C83 1.400(13) . ?
C85 C86 1.466(18) . ?
C86 C87 1.350(17) . ?
C86 C91 1.430(19) . ?
C87 C88 1.39(2) . ?
C88 C89 1.344(19) . ?
C89 C90 1.43(2) . ?
C89 C92 1.448(19) . ?
C90 C91 1.38(2) . ?
C92 C97 1.38(2) . ?
C92 C93 1.42(2) . ?
C93 C94 1.39(2) . ?
C94 C95 1.37(2) . ?
C95 C96 1.363(18) . ?
C95 C98 1.455(19) . ?
C96 C97 1.39(2) . ?
C99 C100 1.529(16) . ?
C100 C105 1.33(2) . ?
C100 C101 1.35(2) . ?
C101 C102 1.36(2) . ?
C102 C103 1.359(19) . ?
C103 C104 1.38(2) . ?
C103 C106 1.456(18) . ?
C104 C105 1.400(19) . ?
C106 C111 1.40(2) . ?
C106 C107 1.43(2) . ?
C107 C108 1.345(19) . ?
C108 C109 1.40(2) . ?
C109 C110 1.33(2) . ?
C109 C112 1.49(2) . ?
C110 C111 1.436(15) . ?
C112 Zn6 2.546(17) 4_445 ?
C113 C114 1.506(14) . ?
C114 C115 1.368(16) . ?
C114 C119 1.373(16) . ?
C115 C116 1.380(15) . ?
C116 C117 1.410(15) . ?
C117 C118 1.396(15) . ?
C117 C120 1.493(11) . ?
C118 C119 1.373(15) . ?
C120 C125 1.403(15) . ?
C120 C121 1.406(14) . ?
C121 C122 1.395(12) . ?
C122 C123 1.385(15) . ?
C123 C124 1.396(14) . ?
C123 C126 1.489(13) . ?
C124 C125 1.378(14) . ?
C127 C128 1.486(17) . ?
C128 C129 1.37(2) . ?
C128 C133 1.39(2) . ?
C129 C130 1.395(17) . ?
C130 C131 1.43(2) . ?
C131 C132 1.37(2) . ?
C131 C134 1.487(17) . ?
C132 C133 1.392(19) . ?
C134 C139 1.36(2) . ?
C134 C135 1.38(2) . ?
C135 C136 1.400(18) . ?
C136 C137 1.35(2) . ?
C137 C138 1.41(2) . ?
C137 C140 1.477(15) . ?
C138 C139 1.402(17) . ?
C140 Zn8 2.554(13) 4_445 ?
O56 C210 1.20(2) . ?
N20 C210 1.23(3) . ?
N20 C212 1.45(3) . ?
N20 C211 1.50(3) . ?
O52 C198 1.42(5) . ?
N16 C199 1.40(4) . ?
N16 C198 1.40(5) . ?
N16 C200 1.53(4) . ?
O50 C192 1.237(9) . ?
N14 C192 1.334(9) . ?
N14 C193 1.42(2) . ?
N14 C194 1.48(2) . ?
O41 C165 1.236(9) . ?
N5 C165 1.333(9) . ?
N5 C166 1.446(7) . ?
N5 C167 1.447(7) . ?
O54 C204 1.237(9) . ?
N18 C204 1.333(9) . ?
N18 C205 1.447(7) . ?
N18 C206 1.447(7) . ?
O42 C168 1.237(9) . ?
N6 C168 1.333(9) . ?
N6 C170 1.447(7) . ?
N6 C169 1.448(7) . ?
O49 C189 1.239(9) . ?
N13 C189 1.335(9) . ?
N13 C191 1.448(7) . ?
N13 C190 1.448(7) . ?
O43 C171 1.240(8) . ?
N7 C171 1.336(9) . ?
N7 C172 1.449(7) . ?
N7 C173 1.449(7) . ?
O51 C195 1.27(3) . ?
N15 C195 1.24(4) . ?
N15 C197 1.36(3) . ?
N15 C196 1.65(5) . ?
O44 C174 1.239(9) . ?
N8 C174 1.335(9) . ?
N8 C175 1.447(7) . ?
N8 C176 1.448(7) . ?
O53 C201 1.239(8) . ?
N17 C201 1.333(9) . ?
N17 C202 1.447(7) . ?
N17 C203 1.447(7) . ?
O45 C177 1.24(4) . ?
N9 C177 1.37(4) . ?
N9 C179 1.38(4) . ?
N9 C178 1.41(4) . ?
O55 C207 1.21(3) . ?
N19 C207 1.34(3) . ?
N19 C209 1.39(3) . ?
N19 C208 1.41(3) . ?
O46 C180 1.237(9) . ?
N10 C180 1.335(9) . ?
N10 C181 1.447(7) . ?
N10 C182 1.448(7) . ?
O47 C183 1.29(3) . ?
N11 C183 1.36(3) . ?
N11 C185 1.43(3) . ?
N11 C184 1.46(3) . ?
O48 C186 1.239(9) . ?
N12 C186 1.333(9) . ?
N12 C188 1.446(7) . ?
N12 C187 1.446(7) . ?
N1 C145 1.32(2) . ?
N1 C141 1.36(2) . ?
N1 C146 1.464(19) . ?
N2 C149 1.36(2) . ?
N2 C150 1.38(2) . ?
N2 C152 1.45(2) . ?
C141 C142 1.39(2) . ?
C142 C143 1.38(2) . ?
C143 C144 1.43(2) . ?
C143 C147 1.46(2) . ?
C144 C145 1.36(2) . ?
C147 C151 1.40(2) . ?
C147 C148 1.44(2) . ?
C148 C149 1.33(2) . ?
C150 C151 1.38(2) . ?
N3 C157 1.364(19) . ?
N3 C153 1.366(17) . ?
N3 C158 1.500(17) . ?
N4 C161 1.30(2) . ?
N4 C162 1.33(2) . ?
N4 C164 1.535(18) . ?
C153 C154 1.40(2) . ?
C154 C155 1.381(17) . ?
C155 C156 1.397(18) . ?
C155 C159 1.450(19) . ?
C156 C157 1.33(2) . ?
C159 C160 1.400(19) . ?
C159 C163 1.422(19) . ?
C160 C161 1.38(2) . ?
C162 C163 1.37(2) . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.011 -0.077 -0.088 1071 323 ' '
2 -0.011 0.077 0.412 1072 322 ' '
3 0.150 0.167 0.189 7 1 ' '
4 0.489 0.923 0.412 1071 323 ' '
5 0.511 1.077 0.912 1072 323 ' '
6 0.350 0.167 0.689 7 1 ' '
7 0.650 0.833 0.189 7 1 ' '
8 0.850 0.833 0.689 7 1 ' '
loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
2 0 0 2.422
13 4 0 20.268
0 0 2 1.945
1 1 3 4.377
2 1 4 5.498
3 2 4 8.083
6 0 5 8.774
3 2 5 8.600
6 0 6 9.358
3 2 6 9.194
0 3 10 13.422
2 0 19 18.980
