#------------------------------------------------------------------------------
#$Date: 2020-08-06 15:59:46 +0300 (Thu, 06 Aug 2020) $
#$Revision: 254894 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/67/7126720.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_7126720
loop_
_publ_author_name
'Mulholland, Katie D.'
'Yoon, Sangbin'
'Rennie, Christopher C.'
'Sitch, Eleanor K.'
'McKay, Alasdair I.'
'Edkins, Katharina'
'Edkins, Robert M.'
_publ_section_title
;
 Iridium-catalysed 3,5-bis-borylation of phthalonitrile enables access to
 a family of C₄ₕ octaarylphthalocyanines.
;
_journal_issue                   60
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              8452
_journal_page_last               8455
_journal_paper_doi               10.1039/d0cc03161e
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C144 H176 N8 Zn, C144 H178 N8 O Zn'
_chemical_formula_sum            'C288 H354 N16 O Zn2'
_chemical_formula_weight         4186.59
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2020-06-17
_audit_creation_method
;
Olex2 1.3-dev
(compiled 2020.05.13 svn.r35546bd3 for OlexSys, GUI svn.r5830)
;
_audit_update_record
;
2020-06-17 deposited with the CCDC.	2020-06-18 downloaded from the CCDC.
;
_cell_angle_alpha                99.467(3)
_cell_angle_beta                 111.596(2)
_cell_angle_gamma                95.906(2)
_cell_formula_units_Z            1
_cell_length_a                   19.5182(8)
_cell_length_b                   19.5876(9)
_cell_length_c                   22.5521(9)
_cell_measurement_reflns_used    4660
_cell_measurement_temperature    120
_cell_measurement_theta_max      48.89
_cell_measurement_theta_min      2.32
_cell_volume                     7781.0(6)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'Bruker APEXII (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      120.0
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.2699
_diffrn_reflns_av_unetI/netI     0.2307
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            101564
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         76.104
_diffrn_reflns_theta_min         2.159
_exptl_absorpt_coefficient_mu    0.537
_exptl_absorpt_correction_T_max  0.9825
_exptl_absorpt_correction_T_min  0.8168
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0816 before and 0.0646 after correction.
The Ratio of minimum to maximum transmission is 0.8313.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear dark green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    0.893
_exptl_crystal_description       plate
_exptl_crystal_F_000             2262
_exptl_crystal_recrystallization_method
'Crystallised by slow evaporation from acetone'
_exptl_crystal_size_max          0.241
_exptl_crystal_size_mid          0.221
_exptl_crystal_size_min          0.144
_refine_diff_density_max         0.645
_refine_diff_density_min         -0.362
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       0.00074(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1438
_refine_ls_number_reflns         31289
_refine_ls_number_restraints     1354
_refine_ls_restrained_S_all      0.984
_refine_ls_R_factor_all          0.2863
_refine_ls_R_factor_gt           0.1402
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1842P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3666
_refine_ls_wR_factor_ref         0.4498
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8419
_reflns_number_total             31289
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc03161e2.cif
_cod_data_source_block           ke070
_cod_depositor_comments
'Adding full bibliography for 7126716--7126723.cif.'
_cod_database_code               7126720
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_max   0.927
_shelx_estimated_absorpt_t_min   0.882
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C03Y) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C1AA) \\sim Ueq, Uanis(C0AA) \\sim Ueq, Uanis(C2AA) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Others
 Fixed Sof: Zn02(0.5) O046(0.5) H04D(0.5) H04E(0.5)
5.a Riding coordinates:
 C045(H04S,H04R,H04T), C3(H3A,H3B,H3C), C1AA(H1AA,H1AB,H1AC), C2AA(H2AA,H2AB,
 H2AC), C9(H9A,H9B,H9C)
5.b Rotating group:
 O046(H04D,H04E)
5.c Aromatic/amide H refined with riding coordinates:
 C00D(H00D), C00H(H00H), C00I(H00I), C00L(H00L), C00N(H00N), C00P(H00P),
 C00S(H00S), C00V(H00V), C00X(H00X), C00Y(H00Y), C010(H010), C017(H017),
 C01C(H01C), C01G(H01G), C01H(H01H), C01I(H01I), C01J(H01J), C01L(H01L),
 C01O(H01O), C01P(H01P), C01T(H01T), C01Y(H01Y), C023(H023), C026(H026),
 C027(H027), C029(H029), C02D(H02T), C02G(H02G), C02H(H02H), C02J(H02J),
 C02Q(H02Q), C02X(H02X)
5.d Idealised Me refined as rotating group:
 C022(H02P,H02R,H02S), C02F(H02A,H02B,H02C), C02K(H02D,H02E,H02F), C02L(H02U,
 H02V,H02W), C02U(H02Y,H,HA), C02W(H02I,H02K,H02L), C02Z(H02M,H02N,H02O),
 C032(H1,HB,HC), C034(H03A,H03B,H03C), C035(H2,HD,HE), C036(H03D,H03E,H03F),
 C037(H3,HF,HG), C038(H4,HH,HI), C039(H03G,H03H,H03I), C03A(H03J,H03K,H03L),
 C03B(H03M,H03N,H03O), C03C(H5,HJ,HK), C03D(H6,HL,HM), C03F(H7,HN,HO), C03G(H8,
 HP,HQ), C03J(H03P,H03Q,H03R), C03K(H03S,H03T,H03U), C03L(H9,HR,HS), C03M(H03V,
 H03W,H03X), C03O(H10,HT,HU), C03P(H11,HV,HW), C03Q(H03Y,HX,HY), C03T(H12,HZ,
 H16), C03U(H13,H17,H18), C03W(H03Z,H19,H20), C03X(H14,H21,H22), C03Y(H15,H23,
 H24), C03Z(H03,H25,H26), C040(H04I,H04J,H04K), C041(H04A,H04B,H04C), C042(H04L,
 H04M,H04N), C044(H04O,H04P,H04Q), C048(H04F,H04G,H04H), C049(H04U,H04V,H04W),
 C04A(H04X,H04Y,H27), C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C0AA(H0AA,H0AB,H0AC)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_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
Zn01 Zn 0.500000 0.000000 0.500000 0.1823(18) Uani 1 2 d S . P . .
Zn02 Zn 0.51511(15) 0.52409(14) 0.50008(14) 0.0712(8) Uani 0.5 1 d . . P . .
N003 N 0.4798(4) -0.0151(4) 0.3426(3) 0.0637(18) Uani 1 1 d . . . . .
N004 N 0.3478(4) 0.0773(4) 0.4713(3) 0.0609(17) Uani 1 1 d . . . . .
N005 N 0.4284(4) 0.0257(4) 0.4219(3) 0.069(2) Uani 1 1 d . . . . .
N006 N 0.6537(4) 0.4229(4) 0.5347(3) 0.0695(19) Uani 1 1 d . . . . .
N008 N 0.4453(4) 0.0377(4) 0.5541(3) 0.0641(18) Uani 1 1 d . . . . .
N009 N 0.4187(4) 0.5111(4) 0.4188(3) 0.077(2) Uani 1 1 d . . . . .
N00A N 0.4618(4) 0.4512(4) 0.3381(3) 0.079(2) Uani 1 1 d . . . . .
N00B N 0.5498(4) 0.4503(4) 0.4471(3) 0.080(2) Uani 1 1 d . . . . .
C00C C 0.4831(5) 0.0415(5) 0.1731(4) 0.0604(17) Uani 1 1 d . . . . .
C00D C 0.3335(5) -0.0040(4) 0.1426(4) 0.0578(18) Uani 1 1 d . . . . .
H00D H 0.282188 -0.020307 0.132739 0.069 Uiso 1 1 calc R U . . .
C00E C 0.3791(5) 0.0301(5) 0.2059(4) 0.0598(18) Uani 1 1 d . . . . .
C00F C 0.4114(4) 0.0716(4) 0.6393(4) 0.0553(17) Uani 1 1 d . . . . .
C00G C 0.2484(4) 0.1136(5) 0.2728(4) 0.0617(18) Uani 1 1 d . . . . .
C00H C 0.7489(4) 0.2140(4) 0.3915(4) 0.0597(17) Uani 1 1 d . . . . .
H00H H 0.727721 0.214096 0.423304 0.072 Uiso 1 1 calc R U . . .
C00I C 0.4358(5) 0.0091(5) 0.1111(4) 0.063(2) Uani 1 1 d . . . . .
H00I H 0.456245 0.003005 0.078761 0.075 Uiso 1 1 calc R U . . .
C00J C 0.2335(5) 0.1356(5) 0.5358(4) 0.0642(17) Uani 1 1 d . . . . .
C00K C 0.3692(5) 0.0468(5) 0.3197(4) 0.062(2) Uani 1 1 d . . . . .
C00L C 0.1276(5) 0.1265(5) 0.1813(4) 0.0632(18) Uani 1 1 d . . . . .
H00L H 0.126887 0.081796 0.156933 0.076 Uiso 1 1 calc R U . . .
C00M C 0.3706(5) 0.0587(5) 0.4235(4) 0.069(2) Uani 1 1 d . . . . .
C00N C 0.2847(4) 0.0837(5) 0.2323(4) 0.0624(19) Uani 1 1 d . . . . .
H00N H 0.265541 0.086975 0.187726 0.075 Uiso 1 1 calc R U . . .
C00O C 0.2512(5) 0.5697(5) 0.3138(4) 0.069(2) Uani 1 1 d . . . . .
C00P C 0.3248(5) 0.1710(5) 0.8877(4) 0.064(2) Uani 1 1 d . . . . .
H00P H 0.318004 0.183958 0.927405 0.077 Uiso 1 1 calc R U . . .
C00Q C 0.2631(5) 0.5231(5) 0.2093(4) 0.0670(19) Uani 1 1 d . . . . .
C00R C 0.7962(5) 0.1666(5) 0.3870(4) 0.074(2) Uani 1 1 d . . . . .
C00S C 0.1889(5) 0.2222(5) 0.2780(4) 0.0677(19) Uani 1 1 d . . . . .
H00S H 0.227940 0.241055 0.319691 0.081 Uiso 1 1 calc R U . . .
C00T C 0.1864(5) 0.1541(5) 0.2442(4) 0.0662(18) Uani 1 1 d . . . . .
C00U C 0.3496(5) 0.1191(5) 0.7072(4) 0.0625(19) Uani 1 1 d . . . . .
C00V C 0.2987(5) 0.1354(5) 0.6539(4) 0.068(2) Uani 1 1 d . . . . .
H00V H 0.260641 0.158507 0.660127 0.082 Uiso 1 1 calc R U . . .
C00W C 0.2976(5) 0.1211(5) 0.5904(4) 0.0637(19) Uani 1 1 d . . . . .
C00X C 0.2733(4) 0.1068(5) 0.3360(4) 0.064(2) Uani 1 1 d . . . . .
H00X H 0.250123 0.125491 0.363940 0.077 Uiso 1 1 calc R U . . .
C00Y C 0.4083(5) 0.0868(4) 0.7013(4) 0.061(2) Uani 1 1 d . . . . .
H00Y H 0.444818 0.075442 0.737990 0.073 Uiso 1 1 calc R U . . .
C00Z C 0.0723(5) 0.1639(5) 0.1559(4) 0.0681(18) Uani 1 1 d . . . . .
C010 C 0.2733(5) 0.1197(5) 0.7755(4) 0.0614(19) Uani 1 1 d . . . . .
H010 H 0.231471 0.095670 0.737123 0.074 Uiso 1 1 calc R U . . .
C011 C 0.4301(5) 0.0142(5) 0.3616(4) 0.064(2) Uani 1 1 d . . . . .
C012 C 0.3321(4) 0.0729(5) 0.3586(4) 0.0611(19) Uani 1 1 d . . . . .
C013 C 0.3959(5) 0.1884(5) 0.8879(4) 0.0618(18) Uani 1 1 d . . . . .
C014 C 0.3429(5) 0.1379(5) 0.7725(4) 0.0640(19) Uani 1 1 d . . . . .
C015 C 0.6778(5) 0.3070(4) 0.3583(4) 0.0607(16) Uani 1 1 d . . . . .
C016 C 0.7323(5) 0.2597(5) 0.3519(4) 0.0624(17) Uani 1 1 d . . . . .
C017 C 0.3939(5) 0.3708(5) 0.1218(4) 0.0644(18) Uani 1 1 d . . . . .
H017 H 0.354184 0.374584 0.083179 0.077 Uiso 1 1 calc R U . . .
C018 C 0.2652(5) 0.1366(5) 0.8339(4) 0.068(2) Uani 1 1 d . . . . .
C019 C 0.3579(5) 0.0883(5) 0.5837(4) 0.066(2) Uani 1 1 d . . . . .
C01A C 0.3445(5) 0.0512(5) 0.2534(4) 0.0617(19) Uani 1 1 d . . . . .
C01B C 0.5671(5) 0.3574(5) 0.2988(4) 0.0668(18) Uani 1 1 d . . . . .
C01C C 0.2280(5) 0.5584(5) 0.2456(4) 0.068(2) Uani 1 1 d . . . . .
H01C H 0.184893 0.576310 0.222378 0.082 Uiso 1 1 calc R U . . .
C01D C 0.5703(5) 0.3898(5) 0.3613(4) 0.071(2) Uani 1 1 d . . . . .
C01E C 0.3854(5) 0.3152(5) 0.1501(4) 0.0682(17) Uani 1 1 d . . . . .
C01F C 0.1282(5) 0.1014(5) 0.4329(4) 0.0646(16) Uani 1 1 d . . . . .
C01G C 0.6229(5) 0.3170(4) 0.2988(4) 0.0625(18) Uani 1 1 d . . . . .
H01G H 0.624174 0.295870 0.258224 0.075 Uiso 1 1 calc R U . . .
C01H C 0.4030(5) 0.1711(4) 0.8293(4) 0.0603(19) Uani 1 1 d . . . . .
H01H H 0.450780 0.182310 0.827785 0.072 Uiso 1 1 calc R U . . .
C01I C 0.2437(5) 0.5678(5) 0.1074(5) 0.079(2) Uani 1 1 d . . . . .
H01I H 0.277193 0.609798 0.134050 0.094 Uiso 1 1 calc R U . . .
C01J C 0.0938(5) 0.6532(5) 0.3800(4) 0.071(2) Uani 1 1 d . . . . .
H01J H 0.057432 0.671709 0.393403 0.086 Uiso 1 1 calc R U . . .
C01K C 0.8138(5) 0.2204(5) 0.3011(4) 0.072(2) Uani 1 1 d . . . . .
C01L C 0.4447(5) 0.3124(5) 0.2085(4) 0.0681(19) Uani 1 1 d . . . . .
H01L H 0.440412 0.274563 0.229137 0.082 Uiso 1 1 calc R U . . .
C01M C 0.3512(5) 0.5057(5) 0.3102(4) 0.068(2) Uani 1 1 d . . . . .
C01N C 0.6250(5) 0.3798(5) 0.4174(4) 0.068(2) Uani 1 1 d . . . . .
C01O C 0.3247(5) 0.4940(5) 0.2421(4) 0.070(2) Uani 1 1 d . . . . .
H01O H 0.348104 0.466820 0.218806 0.084 Uiso 1 1 calc R U . . .
C01P C 0.1091(5) 0.1676(5) 0.4468(5) 0.075(2) Uani 1 1 d . . . . .
H01P H 0.065797 0.178413 0.415560 0.090 Uiso 1 1 calc R U . . .
C01Q C 0.1488(5) 0.2165(5) 0.5021(5) 0.0738(19) Uani 1 1 d . . . . .
C01R C 0.5348(5) -0.0389(5) 0.3827(4) 0.065(2) Uani 1 1 d . . . . .
C01S C 0.4579(6) 0.4213(6) 0.1474(5) 0.077(2) Uani 1 1 d . . . . .
C01T C 0.1700(6) 0.6561(5) 0.3184(5) 0.082(3) Uani 1 1 d . . . . .
H01T H 0.186459 0.676805 0.289571 0.098 Uiso 1 1 calc R U . . .
C01U C 0.3808(5) 0.0659(5) 0.5302(4) 0.067(2) Uani 1 1 d . . . . .
C01V C 0.5097(5) 0.3638(5) 0.2367(4) 0.0710(18) Uani 1 1 d . . . . .
C01W C 0.3596(5) -0.0158(4) 0.0913(4) 0.0594(17) Uani 1 1 d . . . . .
C01X C 0.2003(5) 0.6031(5) 0.3416(4) 0.069(2) Uani 1 1 d . . . . .
C01Y C 0.4559(5) 0.0522(5) 0.2204(4) 0.064(2) Uani 1 1 d . . . . .
H01Y H 0.488707 0.074930 0.263789 0.077 Uiso 1 1 calc R U . . .
C01Z C 0.2307(5) 0.5147(5) 0.1366(4) 0.0676(18) Uani 1 1 d . . . . .
C020 C 0.3143(5) 0.5425(5) 0.3452(4) 0.068(2) Uani 1 1 d . . . . .
C021 C 0.1138(6) 0.6818(6) 0.3361(5) 0.089(3) Uani 1 1 d . . . . .
C022 C 0.6100(5) 0.0987(5) 0.2577(4) 0.077(2) Uani 1 1 d . . . . .
H02P H 0.585246 0.132136 0.276290 0.115 Uiso 1 1 calc R U . . .
H02R H 0.659914 0.122222 0.264436 0.115 Uiso 1 1 calc R U . . .
H02S H 0.614620 0.058950 0.279347 0.115 Uiso 1 1 calc R U . . .
C023 C 0.5139(5) 0.4168(5) 0.2039(4) 0.075(2) Uani 1 1 d . . . . .
H023 H 0.557867 0.451821 0.221639 0.090 Uiso 1 1 calc R U . . .
C024 C 0.5652(5) 0.0731(5) 0.1873(4) 0.0713(17) Uani 1 1 d . . . . .
C025 C 0.1244(5) 0.5981(5) 0.4062(4) 0.0686(19) Uani 1 1 d . . . . .
C026 C 0.1947(5) 0.0882(5) 0.4799(4) 0.0647(18) Uani 1 1 d . . . . .
H026 H 0.211818 0.045356 0.471540 0.078 Uiso 1 1 calc R U . . .
C027 C 0.0800(5) 0.2316(5) 0.1903(4) 0.072(2) Uani 1 1 d . . . . .
H027 H 0.044627 0.259409 0.170678 0.086 Uiso 1 1 calc R U . . .
C028 C 0.5226(5) 0.4353(5) 0.3816(4) 0.071(2) Uani 1 1 d . . . . .
C029 C 0.6792(5) 0.3391(5) 0.4171(4) 0.072(2) Uani 1 1 d . . . . .
H029 H 0.716060 0.333882 0.456861 0.087 Uiso 1 1 calc R U . . .
C02A C 0.6394(5) 0.4535(5) 0.5846(4) 0.077(3) Uani 1 1 d . . . . .
C02B C 0.6114(5) 0.4220(6) 0.4736(4) 0.078(3) Uani 1 1 d . . . . .
C02C C 0.0785(5) 0.0466(6) 0.3718(5) 0.083(2) Uani 1 1 d . . . . .
C02D C 0.2096(5) 0.2001(5) 0.5460(4) 0.0691(19) Uani 1 1 d . . . . .
H02T H 0.237618 0.233617 0.585710 0.083 Uiso 1 1 calc R U . . .
C02E C 0.1357(5) 0.2619(5) 0.2515(5) 0.0698(18) Uani 1 1 d . . . . .
C02F C 0.1028(5) 0.6255(5) 0.5111(4) 0.073(2) Uani 1 1 d . . . . .
H02A H 0.155838 0.642946 0.538879 0.109 Uiso 1 1 calc R U . . .
H02B H 0.077577 0.606069 0.536615 0.109 Uiso 1 1 calc R U . . .
H02C H 0.079417 0.664255 0.494771 0.109 Uiso 1 1 calc R U . . .
C02G C 0.7611(5) 0.2621(5) 0.3060(4) 0.069(2) Uani 1 1 d . . . . .
H02G H 0.745423 0.292483 0.276649 0.083 Uiso 1 1 calc R U . . .
C02H C 0.1779(5) 0.5736(5) 0.3856(4) 0.065(2) Uani 1 1 d . . . . .
H02H H 0.199967 0.535906 0.401692 0.078 Uiso 1 1 calc R U . . .
C02I C 0.3165(6) 0.2598(6) 0.1241(5) 0.082(2) Uani 1 1 d . . . . .
C02J C 0.1601(6) 0.5030(6) 0.0060(5) 0.087(3) Uani 1 1 d . . . . .
H02J H 0.136074 0.498712 -0.039822 0.104 Uiso 1 1 calc R U . . .
C02K C 0.1399(5) 0.5132(5) 0.4793(4) 0.078(2) Uani 1 1 d . . . . .
H02D H 0.134739 0.474124 0.443826 0.118 Uiso 1 1 calc R U . . .
H02E H 0.121371 0.495457 0.509814 0.118 Uiso 1 1 calc R U . . .
H02F H 0.192833 0.535067 0.502565 0.118 Uiso 1 1 calc R U . . .
C02L C 0.6040(4) 0.0198(5) 0.1603(4) 0.072(2) Uani 1 1 d . . . . .
H02U H 0.610502 -0.017851 0.184593 0.109 Uiso 1 1 calc R U . . .
H02V H 0.653153 0.043273 0.165008 0.109 Uiso 1 1 calc R U . . .
H02W H 0.573380 -0.000284 0.113987 0.109 Uiso 1 1 calc R U . . .
C02M C 0.4619(6) 0.2266(7) 0.9492(5) 0.091(2) Uani 1 1 d . . . . .
C02N C 0.2105(6) 0.5631(6) 0.0411(5) 0.081(2) Uani 1 1 d . . . . .
C02O C 0.0108(5) 0.1299(6) 0.0883(5) 0.082(2) Uani 1 1 d . . . . .
C02P C 0.3071(5) -0.0550(5) 0.0236(4) 0.0728(18) Uani 1 1 d . . . . .
C02Q C 0.1783(5) 0.4539(5) 0.0973(4) 0.075(2) Uani 1 1 d . . . . .
H02Q H 0.169201 0.416905 0.117381 0.090 Uiso 1 1 calc R U . . .
C02R C 0.1865(5) 0.1136(6) 0.8336(5) 0.082(2) Uani 1 1 d . . . . .
C02S C 0.8468(6) 0.2228(6) 0.2490(5) 0.088(2) Uani 1 1 d . . . . .
C02T C 0.8195(6) 0.1155(6) 0.4314(5) 0.083(2) Uani 1 1 d . . . . .
C02U C 0.2791(5) -0.1276(5) 0.0237(4) 0.084(2) Uani 1 1 d . . . . .
H02Y H 0.321206 -0.152680 0.037793 0.127 Uiso 1 1 calc R U . . .
H H 0.243817 -0.151563 -0.020390 0.127 Uiso 1 1 calc R U . . .
HA H 0.253584 -0.126901 0.053968 0.127 Uiso 1 1 calc R U . . .
C02V C 0.1404(5) 0.4460(5) 0.0319(4) 0.074(2) Uani 1 1 d . . . . .
C02W C 0.3329(6) 0.1853(5) 0.1133(5) 0.089(3) Uani 1 1 d . . . . .
H02I H 0.355579 0.172398 0.155605 0.134 Uiso 1 1 calc R U . . .
H02K H 0.367590 0.183239 0.091067 0.134 Uiso 1 1 calc R U . . .
H02L H 0.286140 0.152352 0.086348 0.134 Uiso 1 1 calc R U . . .
C02X C 0.8278(5) 0.1719(5) 0.3412(4) 0.078(2) Uani 1 1 d . . . . .
H02X H 0.860744 0.140651 0.337012 0.093 Uiso 1 1 calc R U . . .
C02Y C 0.0957(6) 0.5664(5) 0.4517(5) 0.0767(19) Uani 1 1 d . . . . .
C02Z C 0.2743(5) 0.2679(5) 0.1706(4) 0.082(2) Uani 1 1 d . . . . .
H02M H 0.226725 0.234715 0.150987 0.123 Uiso 1 1 calc R U . . .
H02N H 0.264597 0.316051 0.177499 0.123 Uiso 1 1 calc R U . . .
H02O H 0.305080 0.258057 0.212587 0.123 Uiso 1 1 calc R U . . .
C030 C 0.1419(6) 0.3370(6) 0.2833(6) 0.088(2) Uani 1 1 d . . . . .
C031 C 0.4150(6) 0.4876(6) 0.3572(5) 0.085(3) Uani 1 1 d . . . . .
C032 C -0.0512(5) 0.1740(6) 0.0663(5) 0.092(3) Uani 1 1 d . . . . .
H1 H -0.071596 0.183768 0.099993 0.138 Uiso 1 1 calc R U . . .
HB H -0.091285 0.147832 0.025259 0.138 Uiso 1 1 calc R U . . .
HC H -0.030272 0.218429 0.059800 0.138 Uiso 1 1 calc R U . . .
C034 C 0.2603(5) 0.2661(5) 0.0568(4) 0.089(3) Uani 1 1 d . . . . .
H03A H 0.286672 0.270643 0.027726 0.134 Uiso 1 1 calc R U . . .
H03B H 0.237471 0.307758 0.062168 0.134 Uiso 1 1 calc R U . . .
H03C H 0.221200 0.224017 0.037815 0.134 Uiso 1 1 calc R U . . .
C035 C 0.1832(5) 0.1354(6) 0.8991(4) 0.094(3) Uani 1 1 d . . . . .
H2 H 0.194469 0.186790 0.912722 0.141 Uiso 1 1 calc R U . . .
HD H 0.220052 0.115337 0.931044 0.141 Uiso 1 1 calc R U . . .
HE H 0.132944 0.118212 0.896334 0.141 Uiso 1 1 calc R U . . .
C036 C 0.8056(6) 0.0419(5) 0.3873(5) 0.097(3) Uani 1 1 d . . . . .
H03D H 0.751630 0.025877 0.362515 0.145 Uiso 1 1 calc R U . . .
H03E H 0.825771 0.008708 0.414450 0.145 Uiso 1 1 calc R U . . .
H03F H 0.830463 0.044533 0.356871 0.145 Uiso 1 1 calc R U . . .
C037 C 0.5667(5) 0.1350(5) 0.1535(5) 0.083(2) Uani 1 1 d . . . . .
H3 H 0.528000 0.122266 0.109003 0.125 Uiso 1 1 calc R U . . .
HF H 0.615932 0.145992 0.151715 0.125 Uiso 1 1 calc R U . . .
HG H 0.557046 0.176305 0.178239 0.125 Uiso 1 1 calc R U . . .
C038 C 0.1114(6) -0.0192(6) 0.3621(5) 0.096(3) Uani 1 1 d . . . . .
H4 H 0.074009 -0.054836 0.325701 0.144 Uiso 1 1 calc R U . . .
HH H 0.125914 -0.037482 0.402083 0.144 Uiso 1 1 calc R U . . .
HI H 0.155616 -0.007701 0.352311 0.144 Uiso 1 1 calc R U . . .
C039 C 0.0640(6) 0.3325(5) 0.0271(5) 0.103(3) Uani 1 1 d . . . . .
H03G H 0.108544 0.311445 0.045338 0.155 Uiso 1 1 calc R U . . .
H03H H 0.021211 0.295312 -0.000651 0.155 Uiso 1 1 calc R U . . .
H03I H 0.053198 0.358265 0.062792 0.155 Uiso 1 1 calc R U . . .
C03A C 0.0149(5) 0.5325(5) 0.4143(5) 0.088(3) Uani 1 1 d . . . . .
H03J H -0.013914 0.567440 0.395813 0.132 Uiso 1 1 calc R U . . .
H03K H -0.004878 0.514207 0.443856 0.132 Uiso 1 1 calc R U . . .
H03L H 0.010958 0.493777 0.378995 0.132 Uiso 1 1 calc R U . . .
C03B C 0.9019(6) 0.1362(6) 0.4779(5) 0.105(3) Uani 1 1 d . . . . .
H03M H 0.933178 0.137313 0.452483 0.158 Uiso 1 1 calc R U . . .
H03N H 0.915077 0.101643 0.505247 0.158 Uiso 1 1 calc R U . . .
H03O H 0.910253 0.182786 0.505726 0.158 Uiso 1 1 calc R U . . .
C03C C 0.3427(5) -0.0510(6) -0.0265(4) 0.090(3) Uani 1 1 d . . . . .
H5 H 0.359910 -0.001680 -0.024848 0.136 Uiso 1 1 calc R U . . .
HJ H 0.305546 -0.073145 -0.070479 0.136 Uiso 1 1 calc R U . . .
HK H 0.385396 -0.075768 -0.016262 0.136 Uiso 1 1 calc R U . . .
C03D C 0.2384(5) -0.0170(6) 0.0022(4) 0.085(2) Uani 1 1 d . . . . .
H6 H 0.214668 -0.016343 0.033693 0.127 Uiso 1 1 calc R U . . .
HL H 0.202283 -0.042210 -0.041207 0.127 Uiso 1 1 calc R U . . .
HM H 0.255169 0.031323 0.000678 0.127 Uiso 1 1 calc R U . . .
C03E C 0.0781(6) 0.3825(6) -0.0131(5) 0.093(2) Uani 1 1 d . . . . .
C03F C -0.0250(5) 0.0582(6) 0.0920(6) 0.103(3) Uani 1 1 d . . . . .
H7 H 0.011779 0.026716 0.099168 0.154 Uiso 1 1 calc R U . . .
HN H -0.068122 0.037785 0.050922 0.154 Uiso 1 1 calc R U . . .
HO H -0.041717 0.064126 0.128256 0.154 Uiso 1 1 calc R U . . .
C03G C 0.0638(6) 0.0749(6) 0.3099(4) 0.093(3) Uani 1 1 d . . . . .
H8 H 0.111096 0.086093 0.304715 0.139 Uiso 1 1 calc R U . . .
HP H 0.041932 0.117443 0.313308 0.139 Uiso 1 1 calc R U . . .
HQ H 0.028990 0.039157 0.271968 0.139 Uiso 1 1 calc R U . . .
C03I C 0.1234(7) 0.2855(7) 0.5187(5) 0.099(2) Uani 1 1 d . . . . .
C03J C 0.1061(6) 0.3451(6) -0.0644(5) 0.105(3) Uani 1 1 d . . . . .
H03P H 0.115649 0.378489 -0.089661 0.157 Uiso 1 1 calc R U . . .
H03Q H 0.067766 0.305067 -0.094003 0.157 Uiso 1 1 calc R U . . .
H03R H 0.152425 0.328494 -0.041807 0.157 Uiso 1 1 calc R U . . .
C03K C 0.0048(6) 0.4107(6) -0.0497(5) 0.111(3) Uani 1 1 d . . . . .
H03S H -0.005476 0.444504 -0.018240 0.166 Uiso 1 1 calc R U . . .
H03T H -0.037406 0.371273 -0.070712 0.166 Uiso 1 1 calc R U . . .
H03U H 0.011633 0.433854 -0.082999 0.166 Uiso 1 1 calc R U . . .
C03L C 0.1249(5) 0.1384(6) 0.7808(5) 0.103(3) Uani 1 1 d . . . . .
H9 H 0.075733 0.115419 0.776470 0.155 Uiso 1 1 calc R U . . .
HR H 0.130199 0.126108 0.739011 0.155 Uiso 1 1 calc R U . . .
HS H 0.129401 0.189522 0.793326 0.155 Uiso 1 1 calc R U . . .
C03M C 0.3999(6) 0.4794(6) 0.0505(5) 0.104(3) Uani 1 1 d . . . . .
H03V H 0.394597 0.435391 0.020131 0.157 Uiso 1 1 calc R U . . .
H03W H 0.409544 0.519350 0.031851 0.157 Uiso 1 1 calc R U . . .
H03X H 0.353658 0.480814 0.058064 0.157 Uiso 1 1 calc R U . . .
C03N C 0.2248(8) 0.6236(7) 0.0102(6) 0.117(3) Uani 1 1 d . . . . .
C03O C 0.0420(6) 0.1178(6) 0.0343(5) 0.100(3) Uani 1 1 d . . . . .
H10 H 0.063269 0.163233 0.029774 0.150 Uiso 1 1 calc R U . . .
HT H 0.001382 0.093584 -0.007240 0.150 Uiso 1 1 calc R U . . .
HU H 0.081014 0.088921 0.046130 0.150 Uiso 1 1 calc R U . . .
C03P C 0.0575(6) 0.3000(6) 0.4614(5) 0.103(3) Uani 1 1 d . . . . .
H11 H 0.070770 0.298178 0.423337 0.154 Uiso 1 1 calc R U . . .
HV H 0.046753 0.346655 0.474101 0.154 Uiso 1 1 calc R U . . .
HW H 0.013175 0.264253 0.450372 0.154 Uiso 1 1 calc R U . . .
C03Q C 0.5373(6) 0.4854(7) 0.0986(6) 0.119(4) Uani 1 1 d . . . . .
H03Y H 0.581292 0.488965 0.138929 0.178 Uiso 1 1 calc R U . . .
HX H 0.543396 0.526168 0.079796 0.178 Uiso 1 1 calc R U . . .
HY H 0.532172 0.442190 0.067286 0.178 Uiso 1 1 calc R U . . .
C03T C 0.0037(6) 0.0209(7) 0.3780(5) 0.113(4) Uani 1 1 d . . . . .
H12 H -0.028004 -0.015484 0.339269 0.170 Uiso 1 1 calc R U . . .
HZ H -0.022362 0.060612 0.381438 0.170 Uiso 1 1 calc R U . . .
H16 H 0.014446 0.001423 0.417135 0.170 Uiso 1 1 calc R U . . .
C03U C 0.1697(6) 0.0309(6) 0.8181(5) 0.106(3) Uani 1 1 d . . . . .
H13 H 0.212139 0.013628 0.847161 0.158 Uiso 1 1 calc R U . . .
H17 H 0.162013 0.012560 0.772554 0.158 Uiso 1 1 calc R U . . .
H18 H 0.124475 0.014896 0.824942 0.158 Uiso 1 1 calc R U . . .
C03W C 0.9149(6) 0.1884(7) 0.2612(5) 0.117(4) Uani 1 1 d . . . . .
H03Z H 0.931517 0.189082 0.225182 0.176 Uiso 1 1 calc R U . . .
H19 H 0.902385 0.139620 0.264011 0.176 Uiso 1 1 calc R U . . .
H20 H 0.955221 0.214161 0.302317 0.176 Uiso 1 1 calc R U . . .
C03X C 0.0993(7) 0.2856(6) 0.5742(5) 0.118(4) Uani 1 1 d . . . . .
H14 H 0.067169 0.240558 0.566938 0.177 Uiso 1 1 calc R U . . .
H21 H 0.071307 0.323920 0.577211 0.177 Uiso 1 1 calc R U . . .
H22 H 0.143452 0.292358 0.615033 0.177 Uiso 1 1 calc R U . . .
C03Y C 0.4481(6) 0.2428(8) 1.0097(5) 0.135(4) Uani 1 1 d . U . . .
H15 H 0.494535 0.267617 1.045966 0.202 Uiso 1 1 calc R U . . .
H23 H 0.430768 0.198910 1.019587 0.202 Uiso 1 1 calc R U . . .
H24 H 0.409695 0.272539 1.003703 0.202 Uiso 1 1 calc R U . . .
C03Z C 0.7689(7) 0.1107(6) 0.4713(6) 0.121(4) Uani 1 1 d . . . . .
H03 H 0.782914 0.153521 0.505574 0.181 Uiso 1 1 calc R U . . .
H25 H 0.775910 0.069772 0.491362 0.181 Uiso 1 1 calc R U . . .
H26 H 0.716280 0.105663 0.441975 0.181 Uiso 1 1 calc R U . . .
C040 C 0.1887(7) 0.3465(6) 0.5338(6) 0.121(4) Uani 1 1 d . . . . .
H04I H 0.228146 0.347931 0.576464 0.181 Uiso 1 1 calc R U . . .
H04J H 0.170225 0.391210 0.534661 0.181 Uiso 1 1 calc R U . . .
H04K H 0.209000 0.339068 0.499945 0.181 Uiso 1 1 calc R U . . .
C041 C 0.8779(7) 0.3021(7) 0.2542(7) 0.130(4) Uani 1 1 d . . . . .
H04A H 0.913600 0.322917 0.298973 0.195 Uiso 1 1 calc R U . . .
H04B H 0.836217 0.328123 0.242834 0.195 Uiso 1 1 calc R U . . .
H04C H 0.903015 0.304593 0.223960 0.195 Uiso 1 1 calc R U . . .
C042 C 0.2145(7) 0.3644(7) 0.3488(7) 0.148(5) Uani 1 1 d . . . . .
H04L H 0.214537 0.334638 0.379720 0.223 Uiso 1 1 calc R U . . .
H04M H 0.214441 0.413061 0.368098 0.223 Uiso 1 1 calc R U . . .
H04N H 0.259311 0.362583 0.339055 0.223 Uiso 1 1 calc R U . . .
C044 C 0.0793(7) 0.3457(7) 0.3021(7) 0.144(4) Uani 1 1 d . . . . .
H04O H 0.032610 0.334430 0.262942 0.215 Uiso 1 1 calc R U . . .
H04P H 0.085909 0.394539 0.324993 0.215 Uiso 1 1 calc R U . . .
H04Q H 0.077017 0.314142 0.331067 0.215 Uiso 1 1 calc R U . . .
C045 C 0.4964(8) 0.2957(7) 0.9420(6) 0.160(5) Uani 1 1 d . . . . .
H04S H 0.548138 0.309555 0.974259 0.240 Uiso 1 1 d R U . . .
H04R H 0.496068 0.290675 0.897879 0.240 Uiso 1 1 d R U . . .
H04T H 0.467428 0.331905 0.949109 0.240 Uiso 1 1 d R U . . .
O046 O 0.5819(7) 0.6289(7) 0.5058(7) 0.093(4) Uani 0.5 1 d . . P . .
H04D H 0.573228 0.679352 0.519573 0.139 Uiso 0.5 1 d R U P . .
H04E H 0.628819 0.637679 0.495019 0.139 Uiso 0.5 1 d R U P . .
C048 C 0.7903(6) 0.1991(8) 0.1842(5) 0.154(5) Uani 1 1 d . . . . .
H04F H 0.805205 0.221558 0.154019 0.231 Uiso 1 1 calc R U . . .
H04G H 0.742748 0.211543 0.183581 0.231 Uiso 1 1 calc R U . . .
H04H H 0.784385 0.147897 0.170765 0.231 Uiso 1 1 calc R U . . .
C049 C 0.1534(8) 0.3873(6) 0.2438(6) 0.138(4) Uani 1 1 d . . . . .
H04U H 0.194318 0.377229 0.230319 0.207 Uiso 1 1 calc R U . . .
H04V H 0.166146 0.435436 0.270059 0.207 Uiso 1 1 calc R U . . .
H04W H 0.107345 0.382556 0.204939 0.207 Uiso 1 1 calc R U . . .
C04A C 0.5227(7) 0.1828(8) 0.9646(5) 0.149(4) Uani 1 1 d . . . . .
H04X H 0.565439 0.207922 1.004270 0.223 Uiso 1 1 calc R U . . .
H04Y H 0.538769 0.174159 0.928026 0.223 Uiso 1 1 calc R U . . .
H27 H 0.503527 0.137785 0.971396 0.223 Uiso 1 1 calc R U . . .
C11 C 0.0818(8) 0.7446(7) 0.3084(6) 0.108(3) Uani 1 1 d . . . . .
C1 C 0.0517(7) 0.7308(7) 0.2365(5) 0.124(4) Uani 1 1 d . . . . .
H1A H 0.088544 0.712866 0.221007 0.187 Uiso 1 1 calc R U . . .
H1B H 0.041001 0.774576 0.222158 0.187 Uiso 1 1 calc R U . . .
H1C H 0.005417 0.695873 0.218482 0.187 Uiso 1 1 calc R U . . .
C2 C 0.0296(7) 0.7723(6) 0.3343(5) 0.111(4) Uani 1 1 d . . . . .
H2A H -0.014690 0.735943 0.321629 0.166 Uiso 1 1 calc R U . . .
H2B H 0.014493 0.813314 0.316578 0.166 Uiso 1 1 calc R U . . .
H2C H 0.053894 0.786149 0.382043 0.166 Uiso 1 1 calc R U . . .
C3 C 0.1504(8) 0.8086(7) 0.3272(7) 0.148(4) Uani 1 1 d . . . . .
H3A H 0.183821 0.793819 0.305983 0.223 Uiso 1 1 d R U . . .
H3B H 0.178471 0.821850 0.374643 0.223 Uiso 1 1 d R U . . .
H3C H 0.130291 0.849070 0.311533 0.223 Uiso 1 1 d R U . . .
C1AA C 0.2968(8) 0.6727(8) 0.0514(7) 0.168(5) Uani 1 1 d . U . . .
H1AA H 0.336049 0.645283 0.068487 0.252 Uiso 1 1 d R U . . .
H1AB H 0.291069 0.702963 0.087817 0.252 Uiso 1 1 d R U . . .
H1AC H 0.310739 0.701963 0.024807 0.252 Uiso 1 1 d R U . . .
C2AA C 0.2475(9) 0.5917(8) -0.0487(7) 0.168(5) Uani 1 1 d . U . . .
H2AA H 0.255628 0.543333 -0.047426 0.251 Uiso 1 1 d R U . . .
H2AB H 0.293248 0.620643 -0.045546 0.251 Uiso 1 1 d R U . . .
H2AC H 0.206378 0.592013 -0.089856 0.251 Uiso 1 1 d R U . . .
C0AA C 0.1631(8) 0.6551(8) -0.0161(8) 0.179(5) Uani 1 1 d . U . . .
H0AA H 0.165141 0.696389 0.016103 0.269 Uiso 1 1 calc R U . . .
H0AB H 0.117118 0.621466 -0.027394 0.269 Uiso 1 1 calc R U . . .
H0AC H 0.163603 0.669757 -0.055449 0.269 Uiso 1 1 calc R U . . .
C4 C 0.4645(6) 0.4837(6) 0.1146(6) 0.095(2) Uani 1 1 d . . . . .
C9 C 0.4724(8) 0.5546(6) 0.1631(6) 0.127(4) Uani 1 1 d . . . . .
H9A H 0.433129 0.549946 0.180160 0.191 Uiso 1 1 d R U . . .
H9B H 0.521639 0.564636 0.199360 0.191 Uiso 1 1 d R U . . .
H9C H 0.467089 0.593086 0.139860 0.191 Uiso 1 1 d R U . . .
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
N005 Zn01 N005 180.0 . 2_656 ?
N005 Zn01 N008 88.9(3) 2_656 . ?
N005 Zn01 N008 88.9(3) . 2_656 ?
N005 Zn01 N008 91.1(3) . . ?
N005 Zn01 N008 91.1(3) 2_656 2_656 ?
N008 Zn01 N008 180.0 . 2_656 ?
Zn02 Zn02 N009 72.9(4) 2_666 2_666 ?
Zn02 Zn02 N009 77.4(4) 2_666 . ?
Zn02 Zn02 N00B 73.7(4) 2_666 2_666 ?
Zn02 Zn02 N00B 76.6(4) 2_666 . ?
Zn02 Zn02 O046 177.2(5) 2_666 . ?
N009 Zn02 N009 150.29(16) . 2_666 ?
N009 Zn02 N00B 87.8(3) . . ?
N009 Zn02 N00B 85.8(3) . 2_666 ?
N009 Zn02 O046 104.8(4) . . ?
N009 Zn02 O046 104.9(4) 2_666 . ?
N00B Zn02 N009 85.9(3) 2_666 2_666 ?
N00B Zn02 N009 85.4(3) . 2_666 ?
N00B Zn02 N00B 150.29(17) . 2_666 ?
N00B Zn02 O046 104.6(5) 2_666 . ?
N00B Zn02 O046 105.1(4) . . ?
C01R N003 C011 122.0(7) . . ?
C01U N004 C00M 123.1(7) . . ?
C00M N005 Zn01 122.7(5) . . ?
C011 N005 Zn01 125.8(6) . . ?
C011 N005 C00M 111.5(7) . . ?
C02B N006 C02A 122.8(8) . . ?
C01R N008 Zn01 125.0(6) 2_656 . ?
C01R N008 C01U 110.8(7) 2_656 . ?
C01U N008 Zn01 124.2(5) . . ?
Zn02 N009 Zn02 29.71(17) . 2_666 ?
C02A N009 Zn02 124.5(6) 2_666 . ?
C02A N009 Zn02 125.8(6) 2_666 2_666 ?
C031 N009 Zn02 123.7(7) . 2_666 ?
C031 N009 Zn02 122.7(6) . . ?
C031 N009 C02A 108.9(8) . 2_666 ?
C028 N00A C031 121.5(8) . . ?
Zn02 N00B Zn02 29.71(17) . 2_666 ?
C028 N00B Zn02 123.0(6) . 2_666 ?
C028 N00B Zn02 122.9(6) . . ?
C028 N00B C02B 112.3(8) . . ?
C02B N00B Zn02 123.6(6) . . ?
C02B N00B Zn02 120.2(6) . 2_666 ?
C00I C00C C024 119.9(7) . . ?
C01Y C00C C00I 119.3(8) . . ?
C01Y C00C C024 120.5(8) . . ?
C00E C00D H00D 118.4 . . ?
C00E C00D C01W 123.3(8) . . ?
C01W C00D H00D 118.4 . . ?
C00D C00E C01A 119.3(8) . . ?
C00D C00E C01Y 117.8(7) . . ?
C01Y C00E C01A 122.3(8) . . ?
C00Y C00F C019 122.2(8) . . ?
C00Y C00F C01R 131.1(8) . 2_656 ?
C019 C00F C01R 106.7(7) . 2_656 ?
C00N C00G C00T 118.7(7) . . ?
C00X C00G C00N 118.5(8) . . ?
C00X C00G C00T 122.8(8) . . ?
C00R C00H H00H 119.2 . . ?
C016 C00H H00H 119.2 . . ?
C016 C00H C00R 121.7(8) . . ?
C00C C00I H00I 117.4 . . ?
C00C C00I C01W 125.1(7) . . ?
C01W C00I H00I 117.4 . . ?
C026 C00J C00W 123.0(9) . . ?
C026 C00J C02D 119.1(9) . . ?
C02D C00J C00W 117.7(8) . . ?
C012 C00K C011 106.2(7) . . ?
C012 C00K C01A 121.0(8) . . ?
C01A C00K C011 132.7(7) . . ?
C00T C00L H00L 119.7 . . ?
C00Z C00L H00L 119.7 . . ?
C00Z C00L C00T 120.5(9) . . ?
N004 C00M N005 131.0(8) . . ?
N004 C00M C012 121.1(8) . . ?
N005 C00M C012 107.8(7) . . ?
C00G C00N H00N 117.8 . . ?
C01A C00N C00G 124.3(8) . . ?
C01A C00N H00N 117.8 . . ?
C01C C00O C01X 115.8(8) . . ?
C020 C00O C01C 114.9(8) . . ?
C020 C00O C01X 129.0(8) . . ?
C013 C00P H00P 118.5 . . ?
C018 C00P H00P 118.5 . . ?
C018 C00P C013 123.0(8) . . ?
C01C C00Q C01O 118.3(8) . . ?
C01C C00Q C01Z 118.7(8) . . ?
C01O C00Q C01Z 122.9(8) . . ?
C00H C00R C02T 124.6(8) . . ?
C00H C00R C02X 115.7(9) . . ?
C02X C00R C02T 119.4(9) . . ?
C00T C00S H00S 119.4 . . ?
C02E C00S H00S 119.4 . . ?
C02E C00S C00T 121.2(9) . . ?
C00L C00T C00G 121.2(8) . . ?
C00S C00T C00G 119.9(8) . . ?
C00S C00T C00L 118.9(8) . . ?
C00V C00U C00Y 119.5(8) . . ?
C00V C00U C014 119.3(8) . . ?
C00Y C00U C014 121.2(8) . . ?
C00U C00V H00V 117.1 . . ?
C00U C00V C00W 125.7(8) . . ?
C00W C00V H00V 117.1 . . ?
C00V C00W C00J 119.1(8) . . ?
C00V C00W C019 115.3(8) . . ?
C019 C00W C00J 125.4(7) . . ?
C00G C00X H00X 120.6 . . ?
C012 C00X C00G 118.9(8) . . ?
C012 C00X H00X 120.6 . . ?
C00F C00Y H00Y 121.0 . . ?
C00U C00Y C00F 118.0(8) . . ?
C00U C00Y H00Y 121.0 . . ?
C00L C00Z C027 117.3(9) . . ?
C00L C00Z C02O 117.0(9) . . ?
C027 C00Z C02O 125.3(9) . . ?
C014 C010 H010 120.0 . . ?
C018 C010 H010 120.0 . . ?
C018 C010 C014 120.0(8) . . ?
N003 C011 N005 128.0(8) . . ?
N003 C011 C00K 124.6(7) . . ?
N005 C011 C00K 107.2(7) . . ?
C00K C012 C00M 107.1(7) . . ?
C00X C012 C00K 122.2(8) . . ?
C00X C012 C00M 130.6(7) . . ?
C00P C013 C02M 122.0(8) . . ?
C01H C013 C00P 116.9(8) . . ?
C01H C013 C02M 121.1(8) . . ?
C010 C014 C00U 118.6(8) . . ?
C01H C014 C00U 122.7(8) . . ?
C01H C014 C010 118.6(7) . . ?
C01G C015 C016 117.0(7) . . ?
C029 C015 C016 122.8(8) . . ?
C029 C015 C01G 120.2(8) . . ?
C00H C016 C015 118.0(7) . . ?
C00H C016 C02G 121.7(9) . . ?
C02G C016 C015 120.3(8) . . ?
C01E C017 H017 118.7 . . ?
C01E C017 C01S 122.6(9) . . ?
C01S C017 H017 118.7 . . ?
C00P C018 C010 119.4(8) . . ?
C00P C018 C02R 123.6(8) . . ?
C010 C018 C02R 117.0(8) . . ?
C00F C019 C00W 119.2(7) . . ?
C00F C019 C01U 105.7(7) . . ?
C00W C019 C01U 135.2(8) . . ?
C00K C01A C00E 128.4(8) . . ?
C00N C01A C00E 116.4(7) . . ?
C00N C01A C00K 115.0(7) . . ?
C01D C01B C01V 123.8(8) . . ?
C01G C01B C01D 116.1(8) . . ?
C01G C01B C01V 120.2(8) . . ?
C00O C01C H01C 117.3 . . ?
C00Q C01C C00O 125.3(9) . . ?
C00Q C01C H01C 117.3 . . ?
C01B C01D C028 132.3(9) . . ?
C01N C01D C01B 120.2(9) . . ?
C01N C01D C028 107.5(8) . . ?
C017 C01E C01L 117.2(9) . . ?
C017 C01E C02I 124.1(9) . . ?
C01L C01E C02I 118.7(9) . . ?
C01P C01F C026 116.5(9) . . ?
C01P C01F C02C 121.0(9) . . ?
C026 C01F C02C 122.5(9) . . ?
C015 C01G H01G 119.1 . . ?
C01B C01G C015 121.8(8) . . ?
C01B C01G H01G 119.1 . . ?
C013 C01H C014 122.0(8) . . ?
C013 C01H H01H 119.0 . . ?
C014 C01H H01H 119.0 . . ?
C01Z C01I H01I 118.5 . . ?
C01Z C01I C02N 123.0(10) . . ?
C02N C01I H01I 118.5 . . ?
C021 C01J H01J 118.4 . . ?
C021 C01J C025 123.1(9) . . ?
C025 C01J H01J 118.4 . . ?
C02G C01K C02S 121.3(9) . . ?
C02X C01K C02G 115.8(8) . . ?
C02X C01K C02S 122.5(9) . . ?
C01E C01L H01L 119.1 . . ?
C01V C01L C01E 121.7(9) . . ?
C01V C01L H01L 119.1 . . ?
C01O C01M C020 121.4(9) . . ?
C01O C01M C031 131.5(9) . . ?
C020 C01M C031 107.1(8) . . ?
C01D C01N C029 123.6(8) . . ?
C01D C01N C02B 105.4(8) . . ?
C029 C01N C02B 131.0(8) . . ?
C00Q C01O C01M 118.3(8) . . ?
C00Q C01O H01O 120.8 . . ?
C01M C01O H01O 120.8 . . ?
C01F C01P H01P 118.3 . . ?
C01Q C01P C01F 123.5(9) . . ?
C01Q C01P H01P 118.3 . . ?
C01P C01Q C03I 122.5(9) . . ?
C02D C01Q C01P 117.5(9) . . ?
C02D C01Q C03I 119.7(10) . . ?
N003 C01R N008 130.4(8) . 2_656 ?
N003 C01R C00F 121.2(7) . 2_656 ?
N008 C01R C00F 108.4(7) 2_656 2_656 ?
C017 C01S C4 120.8(9) . . ?
C023 C01S C017 118.5(10) . . ?
C023 C01S C4 120.6(10) . . ?
C01X C01T H01T 119.7 . . ?
C01X C01T C021 120.7(9) . . ?
C021 C01T H01T 119.7 . . ?
N004 C01U N008 127.7(7) . . ?
N004 C01U C019 123.6(8) . . ?
N008 C01U C019 108.5(7) . . ?
C01L C01V C01B 117.5(9) . . ?
C023 C01V C01B 125.6(9) . . ?
C023 C01V C01L 116.9(9) . . ?
C00D C01W C02P 120.4(8) . . ?
C00I C01W C00D 113.7(8) . . ?
C00I C01W C02P 125.8(7) . . ?
C01T C01X C00O 119.2(8) . . ?
C01T C01X C02H 120.1(9) . . ?
C02H C01X C00O 120.3(8) . . ?
C00C C01Y C00E 120.7(8) . . ?
C00C C01Y H01Y 119.6 . . ?
C00E C01Y H01Y 119.6 . . ?
C01I C01Z C00Q 122.0(9) . . ?
C01I C01Z C02Q 118.4(9) . . ?
C02Q C01Z C00Q 119.2(8) . . ?
C00O C020 C01M 121.6(8) . . ?
C00O C020 C02A 133.1(8) . 2_666 ?
C01M C020 C02A 105.2(8) . 2_666 ?
C01J C021 C01T 118.2(9) . . ?
C01J C021 C11 123.5(9) . . ?
C01T C021 C11 118.1(9) . . ?
H02P C022 H02R 109.5 . . ?
H02P C022 H02S 109.5 . . ?
H02R C022 H02S 109.5 . . ?
C024 C022 H02P 109.5 . . ?
C024 C022 H02R 109.5 . . ?
C024 C022 H02S 109.5 . . ?
C01S C023 C01V 123.1(10) . . ?
C01S C023 H023 118.5 . . ?
C01V C023 H023 118.5 . . ?
C022 C024 C00C 112.0(7) . . ?
C022 C024 C02L 108.2(8) . . ?
C022 C024 C037 108.3(8) . . ?
C02L C024 C00C 111.9(8) . . ?
C02L C024 C037 106.4(7) . . ?
C037 C024 C00C 109.8(8) . . ?
C01J C025 C02Y 119.8(8) . . ?
C02H C025 C01J 116.1(8) . . ?
C02H C025 C02Y 124.0(9) . . ?
C00J C026 C01F 120.5(9) . . ?
C00J C026 H026 119.7 . . ?
C01F C026 H026 119.7 . . ?
C00Z C027 H027 117.5 . . ?
C00Z C027 C02E 124.9(9) . . ?
C02E C027 H027 117.5 . . ?
N00A C028 N00B 130.4(9) . . ?
N00A C028 C01D 121.9(8) . . ?
N00B C028 C01D 107.5(8) . . ?
C015 C029 C01N 118.1(9) . . ?
C015 C029 H029 121.0 . . ?
C01N C029 H029 121.0 . . ?
N006 C02A N009 126.3(9) . 2_666 ?
N006 C02A C020 125.3(9) . 2_666 ?
N009 C02A C020 108.3(7) 2_666 2_666 ?
N006 C02B N00B 131.7(8) . . ?
N006 C02B C01N 121.1(8) . . ?
N00B C02B C01N 107.1(8) . . ?
C01F C02C C03G 112.0(9) . . ?
C01F C02C C03T 109.1(8) . . ?
C038 C02C C01F 113.5(8) . . ?
C038 C02C C03G 105.9(8) . . ?
C038 C02C C03T 105.2(10) . . ?
C03G C02C C03T 111.0(9) . . ?
C00J C02D H02T 118.6 . . ?
C01Q C02D C00J 122.8(10) . . ?
C01Q C02D H02T 118.6 . . ?
C00S C02E C027 116.8(9) . . ?
C00S C02E C030 121.9(9) . . ?
C027 C02E C030 120.9(9) . . ?
H02A C02F H02B 109.5 . . ?
H02A C02F H02C 109.5 . . ?
H02B C02F H02C 109.5 . . ?
C02Y C02F H02A 109.5 . . ?
C02Y C02F H02B 109.5 . . ?
C02Y C02F H02C 109.5 . . ?
C016 C02G C01K 120.9(9) . . ?
C016 C02G H02G 119.6 . . ?
C01K C02G H02G 119.6 . . ?
C01X C02H H02H 119.2 . . ?
C025 C02H C01X 121.7(9) . . ?
C025 C02H H02H 119.2 . . ?
C01E C02I C02W 113.0(9) . . ?
C01E C02I C02Z 110.0(8) . . ?
C01E C02I C034 112.2(8) . . ?
C02W C02I C02Z 110.2(9) . . ?
C02W C02I C034 105.0(8) . . ?
C034 C02I C02Z 106.0(8) . . ?
C02N C02J H02J 117.0 . . ?
C02N C02J C02V 125.9(10) . . ?
C02V C02J H02J 117.0 . . ?
H02D C02K H02E 109.5 . . ?
H02D C02K H02F 109.5 . . ?
H02E C02K H02F 109.5 . . ?
C02Y C02K H02D 109.5 . . ?
C02Y C02K H02E 109.5 . . ?
C02Y C02K H02F 109.5 . . ?
C024 C02L H02U 109.5 . . ?
C024 C02L H02V 109.5 . . ?
C024 C02L H02W 109.5 . . ?
H02U C02L H02V 109.5 . . ?
H02U C02L H02W 109.5 . . ?
H02V C02L H02W 109.5 . . ?
C03Y C02M C013 116.7(9) . . ?
C03Y C02M C045 105.8(11) . . ?
C03Y C02M C04A 104.8(10) . . ?
C045 C02M C013 112.5(9) . . ?
C04A C02M C013 109.9(10) . . ?
C04A C02M C045 106.4(11) . . ?
C01I C02N C03N 121.7(11) . . ?
C02J C02N C01I 115.5(10) . . ?
C02J C02N C03N 122.6(10) . . ?
C00Z C02O C032 112.8(9) . . ?
C00Z C02O C03O 112.5(8) . . ?
C032 C02O C03O 107.0(8) . . ?
C03F C02O C00Z 108.1(8) . . ?
C03F C02O C032 108.2(8) . . ?
C03F C02O C03O 108.1(10) . . ?
C01W C02P C03C 111.8(7) . . ?
C01W C02P C03D 107.4(8) . . ?
C02U C02P C01W 110.8(8) . . ?
C02U C02P C03C 112.9(8) . . ?
C02U C02P C03D 107.5(8) . . ?
C03C C02P C03D 106.1(8) . . ?
C01Z C02Q H02Q 118.7 . . ?
C02V C02Q C01Z 122.6(10) . . ?
C02V C02Q H02Q 118.7 . . ?
C018 C02R C03U 107.6(8) . . ?
C035 C02R C018 113.0(8) . . ?
C035 C02R C03L 111.1(9) . . ?
C035 C02R C03U 104.6(9) . . ?
C03L C02R C018 112.1(8) . . ?
C03L C02R C03U 108.0(9) . . ?
C01K C02S C041 108.0(9) . . ?
C03W C02S C01K 113.3(9) . . ?
C03W C02S C041 103.5(9) . . ?
C048 C02S C01K 111.6(9) . . ?
C048 C02S C03W 114.1(10) . . ?
C048 C02S C041 105.4(11) . . ?
C00R C02T C036 107.4(8) . . ?
C00R C02T C03B 111.8(9) . . ?
C00R C02T C03Z 110.3(8) . . ?
C036 C02T C03Z 107.1(10) . . ?
C03B C02T C036 110.0(9) . . ?
C03B C02T C03Z 110.0(9) . . ?
C02P C02U H02Y 109.5 . . ?
C02P C02U H 109.5 . . ?
C02P C02U HA 109.5 . . ?
H02Y C02U H 109.5 . . ?
H02Y C02U HA 109.5 . . ?
H C02U HA 109.5 . . ?
C02J C02V C03E 120.6(9) . . ?
C02Q C02V C02J 114.5(10) . . ?
C02Q C02V C03E 124.9(9) . . ?
C02I C02W H02I 109.5 . . ?
C02I C02W H02K 109.5 . . ?
C02I C02W H02L 109.5 . . ?
H02I C02W H02K 109.5 . . ?
H02I C02W H02L 109.5 . . ?
H02K C02W H02L 109.5 . . ?
C00R C02X C01K 123.8(9) . . ?
C00R C02X H02X 118.1 . . ?
C01K C02X H02X 118.1 . . ?
C025 C02Y C02F 110.0(8) . . ?
C02K C02Y C025 111.7(8) . . ?
C02K C02Y C02F 107.1(8) . . ?
C02K C02Y C03A 109.6(9) . . ?
C03A C02Y C025 108.8(8) . . ?
C03A C02Y C02F 109.6(8) . . ?
C02I C02Z H02M 109.5 . . ?
C02I C02Z H02N 109.5 . . ?
C02I C02Z H02O 109.5 . . ?
H02M C02Z H02N 109.5 . . ?
H02M C02Z H02O 109.5 . . ?
H02N C02Z H02O 109.5 . . ?
C02E C030 C042 113.3(9) . . ?
C044 C030 C02E 110.8(10) . . ?
C044 C030 C042 105.2(10) . . ?
C044 C030 C049 113.0(11) . . ?
C049 C030 C02E 113.1(10) . . ?
C049 C030 C042 100.8(11) . . ?
N009 C031 C01M 110.5(8) . . ?
N00A C031 N009 128.6(9) . . ?
N00A C031 C01M 120.9(8) . . ?
C02O C032 H1 109.5 . . ?
C02O C032 HB 109.5 . . ?
C02O C032 HC 109.5 . . ?
H1 C032 HB 109.5 . . ?
H1 C032 HC 109.5 . . ?
HB C032 HC 109.5 . . ?
C02I C034 H03A 109.5 . . ?
C02I C034 H03B 109.5 . . ?
C02I C034 H03C 109.5 . . ?
H03A C034 H03B 109.5 . . ?
H03A C034 H03C 109.5 . . ?
H03B C034 H03C 109.5 . . ?
C02R C035 H2 109.5 . . ?
C02R C035 HD 109.5 . . ?
C02R C035 HE 109.5 . . ?
H2 C035 HD 109.5 . . ?
H2 C035 HE 109.5 . . ?
HD C035 HE 109.5 . . ?
C02T C036 H03D 109.5 . . ?
C02T C036 H03E 109.5 . . ?
C02T C036 H03F 109.5 . . ?
H03D C036 H03E 109.5 . . ?
H03D C036 H03F 109.5 . . ?
H03E C036 H03F 109.5 . . ?
C024 C037 H3 109.5 . . ?
C024 C037 HF 109.5 . . ?
C024 C037 HG 109.5 . . ?
H3 C037 HF 109.5 . . ?
H3 C037 HG 109.5 . . ?
HF C037 HG 109.5 . . ?
C02C C038 H4 109.5 . . ?
C02C C038 HH 109.5 . . ?
C02C C038 HI 109.5 . . ?
H4 C038 HH 109.5 . . ?
H4 C038 HI 109.5 . . ?
HH C038 HI 109.5 . . ?
H03G C039 H03H 109.5 . . ?
H03G C039 H03I 109.5 . . ?
H03H C039 H03I 109.5 . . ?
C03E C039 H03G 109.5 . . ?
C03E C039 H03H 109.5 . . ?
C03E C039 H03I 109.5 . . ?
C02Y C03A H03J 109.5 . . ?
C02Y C03A H03K 109.5 . . ?
C02Y C03A H03L 109.5 . . ?
H03J C03A H03K 109.5 . . ?
H03J C03A H03L 109.5 . . ?
H03K C03A H03L 109.5 . . ?
C02T C03B H03M 109.5 . . ?
C02T C03B H03N 109.5 . . ?
C02T C03B H03O 109.5 . . ?
H03M C03B H03N 109.5 . . ?
H03M C03B H03O 109.5 . . ?
H03N C03B H03O 109.5 . . ?
C02P C03C H5 109.5 . . ?
C02P C03C HJ 109.5 . . ?
C02P C03C HK 109.5 . . ?
H5 C03C HJ 109.5 . . ?
H5 C03C HK 109.5 . . ?
HJ C03C HK 109.5 . . ?
C02P C03D H6 109.5 . . ?
C02P C03D HL 109.5 . . ?
C02P C03D HM 109.5 . . ?
H6 C03D HL 109.5 . . ?
H6 C03D HM 109.5 . . ?
HL C03D HM 109.5 . . ?
C02V C03E C03J 107.3(9) . . ?
C02V C03E C03K 108.9(9) . . ?
C039 C03E C02V 109.9(9) . . ?
C039 C03E C03J 110.5(10) . . ?
C039 C03E C03K 110.9(10) . . ?
C03J C03E C03K 109.1(9) . . ?
C02O C03F H7 109.5 . . ?
C02O C03F HN 109.5 . . ?
C02O C03F HO 109.5 . . ?
H7 C03F HN 109.5 . . ?
H7 C03F HO 109.5 . . ?
HN C03F HO 109.5 . . ?
C02C C03G H8 109.5 . . ?
C02C C03G HP 109.5 . . ?
C02C C03G HQ 109.5 . . ?
H8 C03G HP 109.5 . . ?
H8 C03G HQ 109.5 . . ?
HP C03G HQ 109.5 . . ?
C01Q C03I C03P 113.6(10) . . ?
C01Q C03I C040 108.1(9) . . ?
C03P C03I C040 105.0(10) . . ?
C03X C03I C01Q 110.2(10) . . ?
C03X C03I C03P 107.4(10) . . ?
C03X C03I C040 112.6(11) . . ?
C03E C03J H03P 109.5 . . ?
C03E C03J H03Q 109.5 . . ?
C03E C03J H03R 109.5 . . ?
H03P C03J H03Q 109.5 . . ?
H03P C03J H03R 109.5 . . ?
H03Q C03J H03R 109.5 . . ?
C03E C03K H03S 109.5 . . ?
C03E C03K H03T 109.5 . . ?
C03E C03K H03U 109.5 . . ?
H03S C03K H03T 109.5 . . ?
H03S C03K H03U 109.5 . . ?
H03T C03K H03U 109.5 . . ?
C02R C03L H9 109.5 . . ?
C02R C03L HR 109.5 . . ?
C02R C03L HS 109.5 . . ?
H9 C03L HR 109.5 . . ?
H9 C03L HS 109.5 . . ?
HR C03L HS 109.5 . . ?
H03V C03M H03W 109.5 . . ?
H03V C03M H03X 109.5 . . ?
H03W C03M H03X 109.5 . . ?
C4 C03M H03V 109.5 . . ?
C4 C03M H03W 109.5 . . ?
C4 C03M H03X 109.5 . . ?
C02N C03N C2AA 106.9(11) . . ?
C1AA C03N C02N 112.9(11) . . ?
C1AA C03N C2AA 97.8(11) . . ?
C0AA C03N C02N 114.4(12) . . ?
C0AA C03N C1AA 115.8(14) . . ?
C0AA C03N C2AA 107.1(13) . . ?
C02O C03O H10 109.5 . . ?
C02O C03O HT 109.5 . . ?
C02O C03O HU 109.5 . . ?
H10 C03O HT 109.5 . . ?
H10 C03O HU 109.5 . . ?
HT C03O HU 109.5 . . ?
C03I C03P H11 109.5 . . ?
C03I C03P HV 109.5 . . ?
C03I C03P HW 109.5 . . ?
H11 C03P HV 109.5 . . ?
H11 C03P HW 109.5 . . ?
HV C03P HW 109.5 . . ?
H03Y C03Q HX 109.5 . . ?
H03Y C03Q HY 109.5 . . ?
HX C03Q HY 109.5 . . ?
C4 C03Q H03Y 109.5 . . ?
C4 C03Q HX 109.5 . . ?
C4 C03Q HY 109.5 . . ?
C02C C03T H12 109.5 . . ?
C02C C03T HZ 109.5 . . ?
C02C C03T H16 109.5 . . ?
H12 C03T HZ 109.5 . . ?
H12 C03T H16 109.5 . . ?
HZ C03T H16 109.5 . . ?
C02R C03U H13 109.5 . . ?
C02R C03U H17 109.5 . . ?
C02R C03U H18 109.5 . . ?
H13 C03U H17 109.5 . . ?
H13 C03U H18 109.5 . . ?
H17 C03U H18 109.5 . . ?
C02S C03W H03Z 109.5 . . ?
C02S C03W H19 109.5 . . ?
C02S C03W H20 109.5 . . ?
H03Z C03W H19 109.5 . . ?
H03Z C03W H20 109.5 . . ?
H19 C03W H20 109.5 . . ?
C03I C03X H14 109.5 . . ?
C03I C03X H21 109.5 . . ?
C03I C03X H22 109.5 . . ?
H14 C03X H21 109.5 . . ?
H14 C03X H22 109.5 . . ?
H21 C03X H22 109.5 . . ?
C02M C03Y H15 109.5 . . ?
C02M C03Y H23 109.5 . . ?
C02M C03Y H24 109.5 . . ?
H15 C03Y H23 109.5 . . ?
H15 C03Y H24 109.5 . . ?
H23 C03Y H24 109.5 . . ?
C02T C03Z H03 109.5 . . ?
C02T C03Z H25 109.5 . . ?
C02T C03Z H26 109.5 . . ?
H03 C03Z H25 109.5 . . ?
H03 C03Z H26 109.5 . . ?
H25 C03Z H26 109.5 . . ?
C03I C040 H04I 109.5 . . ?
C03I C040 H04J 109.5 . . ?
C03I C040 H04K 109.5 . . ?
H04I C040 H04J 109.5 . . ?
H04I C040 H04K 109.5 . . ?
H04J C040 H04K 109.5 . . ?
C02S C041 H04A 109.5 . . ?
C02S C041 H04B 109.5 . . ?
C02S C041 H04C 109.5 . . ?
H04A C041 H04B 109.5 . . ?
H04A C041 H04C 109.5 . . ?
H04B C041 H04C 109.5 . . ?
C030 C042 H04L 109.5 . . ?
C030 C042 H04M 109.5 . . ?
C030 C042 H04N 109.5 . . ?
H04L C042 H04M 109.5 . . ?
H04L C042 H04N 109.5 . . ?
H04M C042 H04N 109.5 . . ?
C030 C044 H04O 109.5 . . ?
C030 C044 H04P 109.5 . . ?
C030 C044 H04Q 109.5 . . ?
H04O C044 H04P 109.5 . . ?
H04O C044 H04Q 109.5 . . ?
H04P C044 H04Q 109.5 . . ?
C02M C045 H04S 109.5 . . ?
C02M C045 H04R 109.5 . . ?
C02M C045 H04T 109.4 . . ?
H04S C045 H04R 109.5 . . ?
H04S C045 H04T 109.5 . . ?
H04R C045 H04T 109.5 . . ?
Zn02 O046 H04D 129.1 . . ?
Zn02 O046 H04E 128.0 . . ?
H04D O046 H04E 102.9 . . ?
C02S C048 H04F 109.5 . . ?
C02S C048 H04G 109.5 . . ?
C02S C048 H04H 109.5 . . ?
H04F C048 H04G 109.5 . . ?
H04F C048 H04H 109.5 . . ?
H04G C048 H04H 109.5 . . ?
C030 C049 H04U 109.5 . . ?
C030 C049 H04V 109.5 . . ?
C030 C049 H04W 109.5 . . ?
H04U C049 H04V 109.5 . . ?
H04U C049 H04W 109.5 . . ?
H04V C049 H04W 109.5 . . ?
C02M C04A H04X 109.5 . . ?
C02M C04A H04Y 109.5 . . ?
C02M C04A H27 109.5 . . ?
H04X C04A H04Y 109.5 . . ?
H04X C04A H27 109.5 . . ?
H04Y C04A H27 109.5 . . ?
C021 C11 C3 108.6(11) . . ?
C1 C11 C021 113.1(10) . . ?
C1 C11 C3 101.1(11) . . ?
C2 C11 C021 114.5(10) . . ?
C2 C11 C1 111.9(10) . . ?
C2 C11 C3 106.5(11) . . ?
C11 C1 H1A 109.5 . . ?
C11 C1 H1B 109.5 . . ?
C11 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C11 C2 H2A 109.5 . . ?
C11 C2 H2B 109.5 . . ?
C11 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C11 C3 H3A 109.0 . . ?
C11 C3 H3B 110.5 . . ?
C11 C3 H3C 108.9 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C03N C1AA H1AA 109.1 . . ?
C03N C1AA H1AB 109.7 . . ?
C03N C1AA H1AC 109.7 . . ?
H1AA C1AA H1AB 109.5 . . ?
H1AA C1AA H1AC 109.5 . . ?
H1AB C1AA H1AC 109.5 . . ?
C03N C2AA H2AA 110.4 . . ?
C03N C2AA H2AB 109.9 . . ?
C03N C2AA H2AC 108.1 . . ?
H2AA C2AA H2AB 109.5 . . ?
H2AA C2AA H2AC 109.5 . . ?
H2AB C2AA H2AC 109.5 . . ?
C03N C0AA H0AA 109.5 . . ?
C03N C0AA H0AB 109.5 . . ?
C03N C0AA H0AC 109.5 . . ?
H0AA C0AA H0AB 109.5 . . ?
H0AA C0AA H0AC 109.5 . . ?
H0AB C0AA H0AC 109.5 . . ?
C01S C4 C03Q 108.8(9) . . ?
C01S C4 C9 109.5(9) . . ?
C03M C4 C01S 114.4(9) . . ?
C03M C4 C03Q 106.1(9) . . ?
C03M C4 C9 109.0(10) . . ?
C9 C4 C03Q 108.8(10) . . ?
C4 C9 H9A 109.0 . . ?
C4 C9 H9B 109.7 . . ?
C4 C9 H9C 109.6 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
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
Zn01 N005 1.984(7) . ?
Zn01 N005 1.984(7) 2_656 ?
Zn01 N008 1.999(6) . ?
Zn01 N008 1.999(6) 2_656 ?
Zn02 Zn02 1.059(5) 2_666 ?
Zn02 N009 2.042(8) . ?
Zn02 N009 2.085(8) 2_666 ?
Zn02 N00B 2.079(8) 2_666 ?
Zn02 N00B 2.051(8) . ?
Zn02 O046 2.273(14) . ?
N003 C011 1.340(10) . ?
N003 C01R 1.309(10) . ?
N004 C00M 1.324(10) . ?
N004 C01U 1.314(9) . ?
N005 C00M 1.365(10) . ?
N005 C011 1.353(9) . ?
N006 C02A 1.322(11) . ?
N006 C02B 1.316(10) . ?
N008 C01R 1.327(10) 2_656 ?
N008 C01U 1.387(10) . ?
N009 C02A 1.374(11) 2_666 ?
N009 C031 1.363(11) . ?
N00A C028 1.337(11) . ?
N00A C031 1.363(11) . ?
N00B C028 1.342(10) . ?
N00B C02B 1.351(11) . ?
C00C C00I 1.358(11) . ?
C00C C01Y 1.354(10) . ?
C00C C024 1.552(11) . ?
C00D H00D 0.9500 . ?
C00D C00E 1.381(10) . ?
C00D C01W 1.420(10) . ?
C00E C01A 1.489(10) . ?
C00E C01Y 1.415(11) . ?
C00F C00Y 1.406(10) . ?
C00F C019 1.418(11) . ?
C00F C01R 1.476(11) 2_656 ?
C00G C00N 1.437(11) . ?
C00G C00T 1.517(11) . ?
C00G C00X 1.362(11) . ?
C00H H00H 0.9500 . ?
C00H C00R 1.393(11) . ?
C00H C016 1.347(11) . ?
C00I H00I 0.9500 . ?
C00I C01W 1.392(11) . ?
C00J C00W 1.490(11) . ?
C00J C026 1.338(11) . ?
C00J C02D 1.404(12) . ?
C00K C011 1.498(11) . ?
C00K C012 1.398(10) . ?
C00K C01A 1.411(10) . ?
C00L H00L 0.9500 . ?
C00L C00T 1.429(11) . ?
C00L C00Z 1.371(11) . ?
C00M C012 1.465(11) . ?
C00N H00N 0.9500 . ?
C00N C01A 1.356(11) . ?
C00O C01C 1.405(11) . ?
C00O C01X 1.506(12) . ?
C00O C020 1.385(12) . ?
C00P H00P 0.9500 . ?
C00P C013 1.393(11) . ?
C00P C018 1.345(11) . ?
C00Q C01C 1.394(11) . ?
C00Q C01O 1.394(12) . ?
C00Q C01Z 1.498(11) . ?
C00R C02T 1.516(13) . ?
C00R C02X 1.397(12) . ?
C00S H00S 0.9500 . ?
C00S C00T 1.408(12) . ?
C00S C02E 1.380(12) . ?
C00U C00V 1.359(11) . ?
C00U C00Y 1.402(11) . ?
C00U C014 1.513(11) . ?
C00V H00V 0.9500 . ?
C00V C00W 1.404(11) . ?
C00W C019 1.441(11) . ?
C00X H00X 0.9500 . ?
C00X C012 1.363(11) . ?
C00Y H00Y 0.9500 . ?
C00Z C027 1.384(12) . ?
C00Z C02O 1.537(12) . ?
C010 H010 0.9500 . ?
C010 C014 1.399(11) . ?
C010 C018 1.374(11) . ?
C013 C01H 1.371(10) . ?
C013 C02M 1.510(12) . ?
C014 C01H 1.380(11) . ?
C015 C016 1.510(11) . ?
C015 C01G 1.436(11) . ?
C015 C029 1.362(11) . ?
C016 C02G 1.353(11) . ?
C017 H017 0.9500 . ?
C017 C01E 1.374(11) . ?
C017 C01S 1.376(12) . ?
C018 C02R 1.553(12) . ?
C019 C01U 1.452(11) . ?
C01B C01D 1.422(11) . ?
C01B C01G 1.412(11) . ?
C01B C01V 1.471(12) . ?
C01C H01C 0.9500 . ?
C01D C01N 1.382(11) . ?
C01D C028 1.491(12) . ?
C01E C01L 1.412(11) . ?
C01E C02I 1.498(13) . ?
C01F C01P 1.403(12) . ?
C01F C026 1.422(11) . ?
C01F C02C 1.519(13) . ?
C01G H01G 0.9500 . ?
C01H H01H 0.9500 . ?
C01I H01I 0.9500 . ?
C01I C01Z 1.370(12) . ?
C01I C02N 1.375(12) . ?
C01J H01J 0.9500 . ?
C01J C021 1.366(12) . ?
C01J C025 1.397(12) . ?
C01K C02G 1.401(12) . ?
C01K C02S 1.537(12) . ?
C01K C02X 1.397(12) . ?
C01L H01L 0.9500 . ?
C01L C01V 1.400(12) . ?
C01M C01O 1.397(11) . ?
C01M C020 1.415(11) . ?
C01M C031 1.428(12) . ?
C01N C029 1.389(12) . ?
C01N C02B 1.520(11) . ?
C01O H01O 0.9500 . ?
C01P H01P 0.9500 . ?
C01P C01Q 1.348(13) . ?
C01Q C02D 1.347(12) . ?
C01Q C03I 1.523(13) . ?
C01S C023 1.364(12) . ?
C01S C4 1.547(14) . ?
C01T H01T 0.9500 . ?
C01T C01X 1.334(12) . ?
C01T C021 1.409(12) . ?
C01V C023 1.382(12) . ?
C01W C02P 1.508(11) . ?
C01X C02H 1.401(11) . ?
C01Y H01Y 0.9500 . ?
C01Z C02Q 1.409(12) . ?
C020 C02A 1.489(12) 2_666 ?
C021 C11 1.556(14) . ?
C022 H02P 0.9800 . ?
C022 H02R 0.9800 . ?
C022 H02S 0.9800 . ?
C022 C024 1.471(11) . ?
C023 H023 0.9500 . ?
C024 C02L 1.525(11) . ?
C024 C037 1.539(12) . ?
C025 C02H 1.386(11) . ?
C025 C02Y 1.523(12) . ?
C026 H026 0.9500 . ?
C027 H027 0.9500 . ?
C027 C02E 1.389(12) . ?
C029 H029 0.9500 . ?
C02C C038 1.518(13) . ?
C02C C03G 1.526(12) . ?
C02C C03T 1.557(13) . ?
C02D H02T 0.9500 . ?
C02E C030 1.497(13) . ?
C02F H02A 0.9800 . ?
C02F H02B 0.9800 . ?
C02F H02C 0.9800 . ?
C02F C02Y 1.572(12) . ?
C02G H02G 0.9500 . ?
C02H H02H 0.9500 . ?
C02I C02W 1.527(13) . ?
C02I C02Z 1.551(12) . ?
C02I C034 1.545(12) . ?
C02J H02J 0.9500 . ?
C02J C02N 1.365(13) . ?
C02J C02V 1.422(13) . ?
C02K H02D 0.9800 . ?
C02K H02E 0.9800 . ?
C02K H02F 0.9800 . ?
C02K C02Y 1.490(12) . ?
C02L H02U 0.9800 . ?
C02L H02V 0.9800 . ?
C02L H02W 0.9800 . ?
C02M C03Y 1.478(13) . ?
C02M C045 1.510(15) . ?
C02M C04A 1.506(14) . ?
C02N C03N 1.521(14) . ?
C02O C032 1.541(12) . ?
C02O C03F 1.532(13) . ?
C02O C03O 1.546(13) . ?
C02P C02U 1.471(12) . ?
C02P C03C 1.537(11) . ?
C02P C03D 1.558(12) . ?
C02Q H02Q 0.9500 . ?
C02Q C02V 1.359(12) . ?
C02R C035 1.495(12) . ?
C02R C03L 1.535(13) . ?
C02R C03U 1.574(14) . ?
C02S C03W 1.507(13) . ?
C02S C041 1.578(14) . ?
C02S C048 1.432(13) . ?
C02T C036 1.545(13) . ?
C02T C03B 1.527(13) . ?
C02T C03Z 1.568(13) . ?
C02U H02Y 0.9800 . ?
C02U H 0.9800 . ?
C02U HA 0.9800 . ?
C02V C03E 1.557(13) . ?
C02W H02I 0.9800 . ?
C02W H02K 0.9800 . ?
C02W H02L 0.9800 . ?
C02X H02X 0.9500 . ?
C02Y C03A 1.503(12) . ?
C02Z H02M 0.9800 . ?
C02Z H02N 0.9800 . ?
C02Z H02O 0.9800 . ?
C030 C042 1.588(14) . ?
C030 C044 1.451(13) . ?
C030 C049 1.485(14) . ?
C032 H1 0.9800 . ?
C032 HB 0.9800 . ?
C032 HC 0.9800 . ?
C034 H03A 0.9800 . ?
C034 H03B 0.9800 . ?
C034 H03C 0.9800 . ?
C035 H2 0.9800 . ?
C035 HD 0.9800 . ?
C035 HE 0.9800 . ?
C036 H03D 0.9800 . ?
C036 H03E 0.9800 . ?
C036 H03F 0.9800 . ?
C037 H3 0.9800 . ?
C037 HF 0.9800 . ?
C037 HG 0.9800 . ?
C038 H4 0.9800 . ?
C038 HH 0.9800 . ?
C038 HI 0.9800 . ?
C039 H03G 0.9800 . ?
C039 H03H 0.9800 . ?
C039 H03I 0.9800 . ?
C039 C03E 1.509(13) . ?
C03A H03J 0.9800 . ?
C03A H03K 0.9800 . ?
C03A H03L 0.9800 . ?
C03B H03M 0.9800 . ?
C03B H03N 0.9800 . ?
C03B H03O 0.9800 . ?
C03C H5 0.9800 . ?
C03C HJ 0.9800 . ?
C03C HK 0.9800 . ?
C03D H6 0.9800 . ?
C03D HL 0.9800 . ?
C03D HM 0.9800 . ?
C03E C03J 1.563(14) . ?
C03E C03K 1.574(14) . ?
C03F H7 0.9800 . ?
C03F HN 0.9800 . ?
C03F HO 0.9800 . ?
C03G H8 0.9800 . ?
C03G HP 0.9800 . ?
C03G HQ 0.9800 . ?
C03I C03P 1.540(13) . ?
C03I C03X 1.492(14) . ?
C03I C040 1.549(15) . ?
C03J H03P 0.9800 . ?
C03J H03Q 0.9800 . ?
C03J H03R 0.9800 . ?
C03K H03S 0.9800 . ?
C03K H03T 0.9800 . ?
C03K H03U 0.9800 . ?
C03L H9 0.9800 . ?
C03L HR 0.9800 . ?
C03L HS 0.9800 . ?
C03M H03V 0.9800 . ?
C03M H03W 0.9800 . ?
C03M H03X 0.9800 . ?
C03M C4 1.511(13) . ?
C03N C1AA 1.493(16) . ?
C03N C2AA 1.603(17) . ?
C03N C0AA 1.389(16) . ?
C03O H10 0.9800 . ?
C03O HT 0.9800 . ?
C03O HU 0.9800 . ?
C03P H11 0.9800 . ?
C03P HV 0.9800 . ?
C03P HW 0.9800 . ?
C03Q H03Y 0.9800 . ?
C03Q HX 0.9800 . ?
C03Q HY 0.9800 . ?
C03Q C4 1.588(14) . ?
C03T H12 0.9800 . ?
C03T HZ 0.9800 . ?
C03T H16 0.9800 . ?
C03U H13 0.9800 . ?
C03U H17 0.9800 . ?
C03U H18 0.9800 . ?
C03W H03Z 0.9800 . ?
C03W H19 0.9800 . ?
C03W H20 0.9800 . ?
C03X H14 0.9800 . ?
C03X H21 0.9800 . ?
C03X H22 0.9800 . ?
C03Y H15 0.9800 . ?
C03Y H23 0.9800 . ?
C03Y H24 0.9800 . ?
C03Z H03 0.9800 . ?
C03Z H25 0.9800 . ?
C03Z H26 0.9800 . ?
C040 H04I 0.9800 . ?
C040 H04J 0.9800 . ?
C040 H04K 0.9800 . ?
C041 H04A 0.9800 . ?
C041 H04B 0.9800 . ?
C041 H04C 0.9800 . ?
C042 H04L 0.9800 . ?
C042 H04M 0.9800 . ?
C042 H04N 0.9800 . ?
C044 H04O 0.9800 . ?
C044 H04P 0.9800 . ?
C044 H04Q 0.9800 . ?
C045 H04S 0.9801 . ?
C045 H04R 0.9801 . ?
C045 H04T 0.9799 . ?
O046 H04D 1.0364 . ?
O046 H04E 1.0360 . ?
C048 H04F 0.9800 . ?
C048 H04G 0.9800 . ?
C048 H04H 0.9800 . ?
C049 H04U 0.9800 . ?
C049 H04V 0.9800 . ?
C049 H04W 0.9800 . ?
C04A H04X 0.9800 . ?
C04A H04Y 0.9800 . ?
C04A H27 0.9800 . ?
C11 C1 1.472(14) . ?
C11 C2 1.456(14) . ?
C11 C3 1.614(17) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9803 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9802 . ?
C1AA H1AA 0.9800 . ?
C1AA H1AB 0.9800 . ?
C1AA H1AC 0.9801 . ?
C2AA H2AA 0.9800 . ?
C2AA H2AB 0.9799 . ?
C2AA H2AC 0.9798 . ?
C0AA H0AA 0.9800 . ?
C0AA H0AB 0.9800 . ?
C0AA H0AC 0.9800 . ?
C4 C9 1.573(15) . ?
C9 H9A 0.9799 . ?
C9 H9B 0.9802 . ?
C9 H9C 0.9797 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn01 N005 C00M N004 -3.2(16) . . . . ?
Zn01 N005 C00M C012 176.9(6) . . . . ?
Zn01 N005 C011 N003 -1.1(15) . . . . ?
Zn01 N005 C011 C00K -175.8(6) . . . . ?
Zn01 N008 C01U N004 -5.0(14) . . . . ?
Zn01 N008 C01U C019 -179.3(6) . . . . ?
Zn02 N009 C031 N00A 20.4(17) . . . . ?
Zn02 N009 C031 N00A -15.3(17) 2_666 . . . ?
Zn02 N009 C031 C01M -160.4(7) . . . . ?
Zn02 N009 C031 C01M 164.0(7) 2_666 . . . ?
Zn02 N00B C028 N00A 20.8(16) 2_666 . . . ?
Zn02 N00B C028 N00A -14.8(16) . . . . ?
Zn02 N00B C028 C01D -154.7(6) 2_666 . . . ?
Zn02 N00B C028 C01D 169.8(6) . . . . ?
Zn02 N00B C02B N006 -21.5(17) 2_666 . . . ?
Zn02 N00B C02B N006 13.5(17) . . . . ?
Zn02 N00B C02B C01N 154.6(6) 2_666 . . . ?
Zn02 N00B C02B C01N -170.5(6) . . . . ?
N004 C00M C012 C00K -179.7(9) . . . . ?
N004 C00M C012 C00X 2.9(16) . . . . ?
N005 C00M C012 C00K 0.1(11) . . . . ?
N005 C00M C012 C00X -177.2(9) . . . . ?
C00C C00I C01W C00D 0.6(14) . . . . ?
C00C C00I C01W C02P -176.8(9) . . . . ?
C00D C00E C01A C00K 138.8(10) . . . . ?
C00D C00E C01A C00N -46.5(12) . . . . ?
C00D C00E C01Y C00C 1.3(13) . . . . ?
C00D C01W C02P C02U -62.8(11) . . . . ?
C00D C01W C02P C03C 170.3(8) . . . . ?
C00D C01W C02P C03D 54.4(11) . . . . ?
C00E C00D C01W C00I 1.0(13) . . . . ?
C00E C00D C01W C02P 178.5(8) . . . . ?
C00F C019 C01U N004 -174.9(9) . . . . ?
C00F C019 C01U N008 -0.3(11) . . . . ?
C00G C00N C01A C00E -174.1(8) . . . . ?
C00G C00N C01A C00K 1.3(14) . . . . ?
C00G C00X C012 C00K 2.2(14) . . . . ?
C00G C00X C012 C00M 179.2(9) . . . . ?
C00H C00R C02T C036 129.9(10) . . . . ?
C00H C00R C02T C03B -109.4(11) . . . . ?
C00H C00R C02T C03Z 13.4(15) . . . . ?
C00H C00R C02X C01K -0.5(15) . . . . ?
C00H C016 C02G C01K -4.7(14) . . . . ?
C00I C00C C01Y C00E 0.1(14) . . . . ?
C00I C00C C024 C022 -173.6(9) . . . . ?
C00I C00C C024 C02L -52.0(12) . . . . ?
C00I C00C C024 C037 66.0(11) . . . . ?
C00I C01W C02P C02U 114.4(10) . . . . ?
C00I C01W C02P C03C -12.5(14) . . . . ?
C00I C01W C02P C03D -128.4(9) . . . . ?
C00J C00W C019 C00F -173.9(8) . . . . ?
C00J C00W C019 C01U 6.3(18) . . . . ?
C00L C00Z C027 C02E -6.4(14) . . . . ?
C00L C00Z C02O C032 176.2(8) . . . . ?
C00L C00Z C02O C03F 56.6(11) . . . . ?
C00L C00Z C02O C03O -62.6(12) . . . . ?
C00M N004 C01U N008 4.1(16) . . . . ?
C00M N004 C01U C019 177.7(9) . . . . ?
C00M N005 C011 N003 178.1(9) . . . . ?
C00M N005 C011 C00K 3.4(11) . . . . ?
C00N C00G C00T C00L 47.3(12) . . . . ?
C00N C00G C00T C00S -128.5(9) . . . . ?
C00N C00G C00X C012 0.8(13) . . . . ?
C00O C01X C02H C025 -172.4(8) . . . . ?
C00P C013 C01H C014 -0.1(13) . . . . ?
C00P C013 C02M C03Y 1.8(16) . . . . ?
C00P C013 C02M C045 -120.7(11) . . . . ?
C00P C013 C02M C04A 120.9(10) . . . . ?
C00P C018 C02R C035 1.6(15) . . . . ?
C00P C018 C02R C03L 128.0(10) . . . . ?
C00P C018 C02R C03U -113.4(11) . . . . ?
C00Q C01Z C02Q C02V 172.6(9) . . . . ?
C00R C00H C016 C015 177.4(8) . . . . ?
C00R C00H C016 C02G -0.3(14) . . . . ?
C00S C02E C030 C042 0.0(14) . . . . ?
C00S C02E C030 C044 -118.0(11) . . . . ?
C00S C02E C030 C049 113.9(12) . . . . ?
C00T C00G C00N C01A 174.6(8) . . . . ?
C00T C00G C00X C012 -176.3(8) . . . . ?
C00T C00L C00Z C027 6.4(13) . . . . ?
C00T C00L C00Z C02O -179.3(8) . . . . ?
C00T C00S C02E C027 0.0(13) . . . . ?
C00T C00S C02E C030 -173.5(9) . . . . ?
C00U C00V C00W C00J 173.6(9) . . . . ?
C00U C00V C00W C019 -2.1(15) . . . . ?
C00U C014 C01H C013 179.4(8) . . . . ?
C00V C00U C00Y C00F -0.8(13) . . . . ?
C00V C00U C014 C010 49.0(13) . . . . ?
C00V C00U C014 C01H -132.3(10) . . . . ?
C00V C00W C019 C00F 1.6(13) . . . . ?
C00V C00W C019 C01U -178.2(10) . . . . ?
C00W C00J C026 C01F 171.8(7) . . . . ?
C00W C00J C02D C01Q -174.8(8) . . . . ?
C00W C019 C01U N004 4.9(18) . . . . ?
C00W C019 C01U N008 179.5(10) . . . . ?
C00X C00G C00N C01A -2.6(14) . . . . ?
C00X C00G C00T C00L -135.6(9) . . . . ?
C00X C00G C00T C00S 48.6(13) . . . . ?
C00Y C00F C019 C00W -0.8(14) . . . . ?
C00Y C00F C019 C01U 179.0(8) . . . . ?
C00Y C00U C00V C00W 1.8(15) . . . . ?
C00Y C00U C014 C010 -132.7(9) . . . . ?
C00Y C00U C014 C01H 46.1(13) . . . . ?
C00Z C00L C00T C00G -179.5(8) . . . . ?
C00Z C00L C00T C00S -3.7(13) . . . . ?
C00Z C027 C02E C00S 3.2(14) . . . . ?
C00Z C027 C02E C030 176.7(9) . . . . ?
C010 C014 C01H C013 -1.9(14) . . . . ?
C010 C018 C02R C035 -179.1(9) . . . . ?
C010 C018 C02R C03L -52.7(13) . . . . ?
C010 C018 C02R C03U 65.9(11) . . . . ?
C011 N003 C01R N008 -2.6(16) . . . 2_656 ?
C011 N003 C01R C00F 179.4(8) . . . 2_656 ?
C011 N005 C00M N004 177.5(10) . . . . ?
C011 N005 C00M C012 -2.3(11) . . . . ?
C011 C00K C012 C00M 1.8(10) . . . . ?
C011 C00K C012 C00X 179.4(8) . . . . ?
C011 C00K C01A C00E -7.5(17) . . . . ?
C011 C00K C01A C00N 177.8(9) . . . . ?
C012 C00K C011 N003 -178.1(9) . . . . ?
C012 C00K C011 N005 -3.2(11) . . . . ?
C012 C00K C01A C00E 176.4(9) . . . . ?
C012 C00K C01A C00N 1.7(13) . . . . ?
C013 C00P C018 C010 -2.4(15) . . . . ?
C013 C00P C018 C02R 176.9(9) . . . . ?
C014 C00U C00V C00W -179.8(9) . . . . ?
C014 C00U C00Y C00F -179.2(8) . . . . ?
C014 C010 C018 C00P 0.3(14) . . . . ?
C014 C010 C018 C02R -179.0(9) . . . . ?
C015 C016 C02G C01K 177.6(8) . . . . ?
C016 C00H C00R C02T 177.7(9) . . . . ?
C016 C00H C00R C02X 2.9(14) . . . . ?
C016 C015 C01G C01B 177.0(8) . . . . ?
C016 C015 C029 C01N -178.1(8) . . . . ?
C017 C01E C01L C01V -0.1(12) . . . . ?
C017 C01E C02I C02W 126.5(9) . . . . ?
C017 C01E C02I C02Z -109.8(10) . . . . ?
C017 C01E C02I C034 8.0(13) . . . . ?
C017 C01S C023 C01V 0.3(15) . . . . ?
C017 C01S C4 C03M -6.1(15) . . . . ?
C017 C01S C4 C03Q -124.5(10) . . . . ?
C017 C01S C4 C9 116.6(11) . . . . ?
C018 C00P C013 C01H 2.3(14) . . . . ?
C018 C00P C013 C02M -179.6(10) . . . . ?
C018 C010 C014 C00U -179.4(8) . . . . ?
C018 C010 C014 C01H 1.8(14) . . . . ?
C019 C00F C00Y C00U 0.4(13) . . . . ?
C01A C00E C01Y C00C -169.6(8) . . . . ?
C01A C00K C011 N003 5.4(17) . . . . ?
C01A C00K C011 N005 -179.7(10) . . . . ?
C01A C00K C012 C00M 178.8(8) . . . . ?
C01A C00K C012 C00X -3.6(14) . . . . ?
C01B C01D C01N C029 0.1(15) . . . . ?
C01B C01D C01N C02B 179.6(9) . . . . ?
C01B C01D C028 N00A 2.8(17) . . . . ?
C01B C01D C028 N00B 178.8(10) . . . . ?
C01B C01V C023 C01S -177.9(9) . . . . ?
C01C C00O C01X C01T -41.8(14) . . . . ?
C01C C00O C01X C02H 130.6(9) . . . . ?
C01C C00O C020 C01M -0.5(15) . . . . ?
C01C C00O C020 C02A 174.8(10) . . . 2_666 ?
C01C C00Q C01O C01M -4.2(14) . . . . ?
C01C C00Q C01Z C01I 80.3(12) . . . . ?
C01C C00Q C01Z C02Q -92.1(11) . . . . ?
C01D C01B C01G C015 2.4(13) . . . . ?
C01D C01B C01V C01L -91.6(12) . . . . ?
C01D C01B C01V C023 87.5(12) . . . . ?
C01D C01N C029 C015 -0.4(15) . . . . ?
C01D C01N C02B N006 178.9(9) . . . . ?
C01D C01N C02B N00B 2.4(11) . . . . ?
C01E C017 C01S C023 -1.9(14) . . . . ?
C01E C017 C01S C4 -178.9(9) . . . . ?
C01E C01L C01V C01B 177.8(8) . . . . ?
C01E C01L C01V C023 -1.4(13) . . . . ?
C01F C01P C01Q C02D -0.5(14) . . . . ?
C01F C01P C01Q C03I -174.8(9) . . . . ?
C01G C015 C016 C00H -138.0(8) . . . . ?
C01G C015 C016 C02G 39.8(12) . . . . ?
C01G C015 C029 C01N 1.7(13) . . . . ?
C01G C01B C01D C01N -1.1(14) . . . . ?
C01G C01B C01D C028 -179.8(9) . . . . ?
C01G C01B C01V C01L 87.9(10) . . . . ?
C01G C01B C01V C023 -93.0(12) . . . . ?
C01H C013 C02M C03Y 179.9(10) . . . . ?
C01H C013 C02M C045 57.4(14) . . . . ?
C01H C013 C02M C04A -61.0(13) . . . . ?
C01I C01Z C02Q C02V -0.1(14) . . . . ?
C01I C02N C03N C1AA 22.8(18) . . . . ?
C01I C02N C03N C2AA 129.2(11) . . . . ?
C01I C02N C03N C0AA -112.4(15) . . . . ?
C01J C021 C11 C1 -128.3(12) . . . . ?
C01J C021 C11 C2 1.4(19) . . . . ?
C01J C021 C11 C3 120.3(12) . . . . ?
C01J C025 C02H C01X 0.6(14) . . . . ?
C01J C025 C02Y C02F -55.9(12) . . . . ?
C01J C025 C02Y C02K -174.6(9) . . . . ?
C01J C025 C02Y C03A 64.2(12) . . . . ?
C01L C01E C02I C02W -55.9(11) . . . . ?
C01L C01E C02I C02Z 67.8(11) . . . . ?
C01L C01E C02I C034 -174.4(8) . . . . ?
C01L C01V C023 C01S 1.2(14) . . . . ?
C01N C01D C028 N00A -176.0(9) . . . . ?
C01N C01D C028 N00B -0.1(11) . . . . ?
C01O C00Q C01C C00O 2.5(15) . . . . ?
C01O C00Q C01Z C01I -103.0(12) . . . . ?
C01O C00Q C01Z C02Q 84.6(12) . . . . ?
C01O C01M C020 C00O -1.4(15) . . . . ?
C01O C01M C020 C02A -177.8(9) . . . 2_666 ?
C01O C01M C031 N009 179.2(10) . . . . ?
C01O C01M C031 N00A -1.5(19) . . . . ?
C01P C01F C026 C00J 3.9(12) . . . . ?
C01P C01F C02C C038 175.1(9) . . . . ?
C01P C01F C02C C03G 55.3(11) . . . . ?
C01P C01F C02C C03T -68.0(12) . . . . ?
C01P C01Q C02D C00J 1.4(14) . . . . ?
C01P C01Q C03I C03P -11.1(16) . . . . ?
C01P C01Q C03I C03X 109.5(12) . . . . ?
C01P C01Q C03I C040 -127.1(11) . . . . ?
C01R N003 C011 N005 1.7(16) . . . . ?
C01R N003 C011 C00K 175.6(9) . . . . ?
C01R N008 C01U N004 175.3(9) 2_656 . . . ?
C01R N008 C01U C019 1.0(11) 2_656 . . . ?
C01R C00F C00Y C00U 179.6(9) 2_656 . . . ?
C01R C00F C019 C00W 179.8(8) 2_656 . . . ?
C01R C00F C019 C01U -0.3(10) 2_656 . . . ?
C01S C017 C01E C01L 1.7(13) . . . . ?
C01S C017 C01E C02I 179.3(9) . . . . ?
C01T C01X C02H C025 0.0(15) . . . . ?
C01T C021 C11 C1 56.1(17) . . . . ?
C01T C021 C11 C2 -174.1(11) . . . . ?
C01T C021 C11 C3 -55.3(14) . . . . ?
C01U N004 C00M N005 0.4(17) . . . . ?
C01U N004 C00M C012 -179.8(9) . . . . ?
C01V C01B C01D C01N 178.4(9) . . . . ?
C01V C01B C01D C028 -0.3(17) . . . . ?
C01V C01B C01G C015 -177.2(8) . . . . ?
C01W C00D C00E C01A 169.3(8) . . . . ?
C01W C00D C00E C01Y -1.9(13) . . . . ?
C01X C00O C01C C00Q -174.3(9) . . . . ?
C01X C00O C020 C01M 172.9(9) . . . . ?
C01X C00O C020 C02A -11.9(19) . . . 2_666 ?
C01X C01T C021 C01J 3.1(17) . . . . ?
C01X C01T C021 C11 178.9(10) . . . . ?
C01Y C00C C00I C01W -1.1(15) . . . . ?
C01Y C00C C024 C022 13.3(13) . . . . ?
C01Y C00C C024 C02L 135.0(9) . . . . ?
C01Y C00C C024 C037 -107.1(10) . . . . ?
C01Y C00E C01A C00K -50.4(14) . . . . ?
C01Y C00E C01A C00N 124.2(9) . . . . ?
C01Z C00Q C01C C00O 179.3(9) . . . . ?
C01Z C00Q C01O C01M 179.1(9) . . . . ?
C01Z C01I C02N C02J 3.2(15) . . . . ?
C01Z C01I C02N C03N 178.7(10) . . . . ?
C01Z C02Q C02V C02J 2.4(14) . . . . ?
C01Z C02Q C02V C03E -175.5(9) . . . . ?
C020 C00O C01C C00Q 0.0(15) . . . . ?
C020 C00O C01X C01T 144.8(11) . . . . ?
C020 C00O C01X C02H -42.7(15) . . . . ?
C020 C01M C01O C00Q 3.8(14) . . . . ?
C020 C01M C031 N009 0.2(13) . . . . ?
C020 C01M C031 N00A 179.5(10) . . . . ?
C021 C01J C025 C02H 0.7(15) . . . . ?
C021 C01J C025 C02Y -176.3(10) . . . . ?
C021 C01T C01X C00O 170.6(9) . . . . ?
C021 C01T C01X C02H -1.9(16) . . . . ?
C023 C01S C4 C03M 177.0(10) . . . . ?
C023 C01S C4 C03Q 58.5(13) . . . . ?
C023 C01S C4 C9 -60.3(13) . . . . ?
C024 C00C C00I C01W -174.2(9) . . . . ?
C024 C00C C01Y C00E 173.2(8) . . . . ?
C025 C01J C021 C01T -2.5(17) . . . . ?
C025 C01J C021 C11 -178.1(11) . . . . ?
C026 C00J C00W C00V -129.4(10) . . . . ?
C026 C00J C00W C019 45.9(14) . . . . ?
C026 C00J C02D C01Q 0.4(14) . . . . ?
C026 C01F C01P C01Q -2.1(13) . . . . ?
C026 C01F C02C C038 -6.9(13) . . . . ?
C026 C01F C02C C03G -126.8(9) . . . . ?
C026 C01F C02C C03T 110.0(10) . . . . ?
C027 C00Z C02O C032 -10.0(14) . . . . ?
C027 C00Z C02O C03F -129.6(10) . . . . ?
C027 C00Z C02O C03O 111.2(11) . . . . ?
C027 C02E C030 C042 -173.2(10) . . . . ?
C027 C02E C030 C044 68.8(13) . . . . ?
C027 C02E C030 C049 -59.3(13) . . . . ?
C028 N00A C031 N009 -2.4(19) . . . . ?
C028 N00A C031 C01M 178.4(10) . . . . ?
C028 N00B C02B N006 -178.6(11) . . . . ?
C028 N00B C02B C01N -2.6(12) . . . . ?
C028 C01D C01N C029 179.1(9) . . . . ?
C028 C01D C01N C02B -1.4(11) . . . . ?
C029 C015 C016 C00H 41.8(13) . . . . ?
C029 C015 C016 C02G -140.4(9) . . . . ?
C029 C015 C01G C01B -2.8(13) . . . . ?
C029 C01N C02B N006 -1.6(17) . . . . ?
C029 C01N C02B N00B -178.2(10) . . . . ?
C02A N006 C02B N00B 2.1(19) . . . . ?
C02A N006 C02B C01N -173.5(9) . . . . ?
C02A N009 C031 N00A 179.0(11) 2_666 . . . ?
C02A N009 C031 C01M -1.8(13) 2_666 . . . ?
C02B N006 C02A N009 -1.2(17) . . . 2_666 ?
C02B N006 C02A C020 -178.8(10) . . . 2_666 ?
C02B N00B C028 N00A 177.2(10) . . . . ?
C02B N00B C028 C01D 1.7(12) . . . . ?
C02B C01N C029 C015 -179.8(9) . . . . ?
C02C C01F C01P C01Q 176.0(9) . . . . ?
C02C C01F C026 C00J -174.2(8) . . . . ?
C02D C00J C00W C00V 45.6(12) . . . . ?
C02D C00J C00W C019 -139.1(9) . . . . ?
C02D C00J C026 C01F -3.1(13) . . . . ?
C02D C01Q C03I C03P 174.8(9) . . . . ?
C02D C01Q C03I C03X -64.7(14) . . . . ?
C02D C01Q C03I C040 58.7(13) . . . . ?
C02E C00S C00T C00G 176.2(8) . . . . ?
C02E C00S C00T C00L 0.3(13) . . . . ?
C02G C01K C02S C03W 166.2(10) . . . . ?
C02G C01K C02S C041 52.1(12) . . . . ?
C02G C01K C02S C048 -63.3(15) . . . . ?
C02G C01K C02X C00R -4.1(15) . . . . ?
C02H C025 C02Y C02F 127.3(9) . . . . ?
C02H C025 C02Y C02K 8.6(14) . . . . ?
C02H C025 C02Y C03A -112.6(10) . . . . ?
C02I C01E C01L C01V -177.8(8) . . . . ?
C02J C02N C03N C1AA -162.0(12) . . . . ?
C02J C02N C03N C2AA -55.6(15) . . . . ?
C02J C02N C03N C0AA 62.8(18) . . . . ?
C02J C02V C03E C039 -175.6(9) . . . . ?
C02J C02V C03E C03J 64.1(13) . . . . ?
C02J C02V C03E C03K -53.9(13) . . . . ?
C02M C013 C01H C014 -178.2(9) . . . . ?
C02N C01I C01Z C00Q -175.4(9) . . . . ?
C02N C01I C01Z C02Q -2.9(14) . . . . ?
C02N C02J C02V C02Q -2.1(16) . . . . ?
C02N C02J C02V C03E 175.9(10) . . . . ?
C02O C00Z C027 C02E 179.9(9) . . . . ?
C02Q C02V C03E C039 2.2(15) . . . . ?
C02Q C02V C03E C03J -118.1(11) . . . . ?
C02Q C02V C03E C03K 123.9(11) . . . . ?
C02S C01K C02G C016 179.9(9) . . . . ?
C02S C01K C02X C00R -177.3(9) . . . . ?
C02T C00R C02X C01K -175.7(9) . . . . ?
C02V C02J C02N C01I -0.6(16) . . . . ?
C02V C02J C02N C03N -176.1(11) . . . . ?
C02X C00R C02T C036 -55.5(12) . . . . ?
C02X C00R C02T C03B 65.3(12) . . . . ?
C02X C00R C02T C03Z -171.9(10) . . . . ?
C02X C01K C02G C016 6.7(14) . . . . ?
C02X C01K C02S C03W -21.0(15) . . . . ?
C02X C01K C02S C041 -135.0(10) . . . . ?
C02X C01K C02S C048 109.6(13) . . . . ?
C02Y C025 C02H C01X 177.5(9) . . . . ?
C031 N00A C028 N00B -0.7(18) . . . . ?
C031 N00A C028 C01D 174.2(9) . . . . ?
C031 C01M C01O C00Q -175.0(10) . . . . ?
C031 C01M C020 C00O 177.7(9) . . . . ?
C031 C01M C020 C02A 1.3(11) . . . 2_666 ?
C03I C01Q C02D C00J 175.9(9) . . . . ?
C4 C01S C023 C01V 177.3(9) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 2482.9 568.2 '8 H2O,16 C3H6O'
