#------------------------------------------------------------------------------
#$Date: 2022-05-05 23:22:08 +0300 (Thu, 05 May 2022) $
#$Revision: 274954 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/98/7129804.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_7129804
loop_
_publ_author_name
'Thoonen, Shannon'
'Tay, Hui Min'
'Hua, Carol'
_publ_section_title
;
 A chiral binaphthyl-based coordination polymer as an enantioselective
 fluorescence sensor.
;
_journal_issue                   28
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              4512
_journal_page_last               4515
_journal_paper_doi               10.1039/d1cc06872e
_journal_volume                  58
_journal_year                    2022
_chemical_formula_moiety         'C60 H52 N5 O17 Zn3, 2(C3 H7 N O)'
_chemical_formula_sum            'C66 H66 N7 O19 Zn3'
_chemical_formula_weight         1457.36
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2020-11-10
_audit_creation_method
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_audit_update_record
;
2021-12-07 deposited with the CCDC.	2022-03-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.90(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.909(5)
_cell_length_b                   17.361(4)
_cell_length_c                   17.014(3)
_cell_measurement_reflns_used    5927
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      60.1
_cell_measurement_theta_min      23.4
_cell_volume                     7635(3)
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'AS QEGUI'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.779
_diffrn_measurement_device_type  'Dectris Eiger2 9M'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1112
_diffrn_reflns_av_unetI/netI     0.0701
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.779
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            96062
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.779
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.441
_diffrn_reflns_theta_min         0.788
_diffrn_source                   'MX1 Beamline Australian Synchrotron'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.002
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_description       block
_exptl_crystal_F_000             3012
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.189
_refine_diff_density_min         -1.726
_refine_diff_density_rms         0.151
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.229
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     875
_refine_ls_number_reflns         16481
_refine_ls_number_restraints     558
_refine_ls_restrained_S_all      1.227
_refine_ls_R_factor_all          0.1959
_refine_ls_R_factor_gt           0.1209
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3128
_refine_ls_wR_factor_ref         0.3881
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7673
_reflns_number_total             16481
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc06872e2.cif
_cod_data_source_block           hmt_2_12_4x
_cod_depositor_comments          'Adding full bibliography for 7129804.cif.'
_cod_database_code               7129804
_shelx_shelxl_version_number     2014/7
_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   0.952
_shelx_estimated_absorpt_t_min   0.906
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C2: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08 within
1.7A
C2 \\sim O01J: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 1.7A
C02Q \\sim C02M \\sim O01E: within 1.7A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 1.7A
C8 \\sim C2 \\sim O01J: within 1.7A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 1.7A
All non-hydrogen atoms have similar U: within 1.7A with sigma of 0.01 and sigma
for terminal atoms of 0.08 within 1.7A
Uanis(C2) = Uanis(C8) = Uanis(C1)
3. Others
 Sof(H2AA)=Sof(H2AB)=Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(H8C)=1-FVAR(1)
 Sof(H2BC)=Sof(H2BD)=Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(H1C)=FVAR(1)
 Fixed Sof: H01F(0.5) C02M(0.5) H02M(0.5) H02N(0.5) C02Q(0.5) H02O(0.5)
 H02P(0.5) H02Q(0.5)
4.a Riding coordinates:
 C1(H1A,H1B,H1C)
4.b Secondary CH2 refined with riding coordinates:
 C02M(H02M,H02N), C2(H2AA,H2AB), C2(H2BC,H2BD)
4.c Aromatic/amide H refined with riding coordinates:
 C00O(H00O), C00Q(H00Q), C00U(H00U), C00W(H00W), C010(H010), C012(H012),
 C016(H016), C018(H018), C01D(H01J), C01F(H01K), C01I(H01L), C01K(H01S),
 C01M(H01M), C01O(H01O), C01P(H01P), C01T(H01T), C021(H021), C022(H022),
 C023(H023), C025(H025), C026(H026), C029(H029), C02B(H02B), C02C(H02C),
 C02E(H02X), C02F(H02F), C02G(H02G), C02J(H02K), C02K(H02L)
4.d Idealised Me refined as rotating group:
 C019(H01A,H01B,H01C), C01A(H01D,H01E,H01F), C01C(H01G,H01H,H01I), C01Y(H01N,
 H01Q,H01R), C024(H02R,H02S,H02T), C02D(H02A,H02D,H02E), C02H(H02H,H02I,H02J),
 C02L(H02Y,H,HA), C02N(H02Z,HB,HC), C02O(H02U,H02V,H02W), C02Q(H02O,H02P,H02Q),
 C8(H8A,H8B,H8C)
;
_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.07583(4) 0.64215(5) 0.70873(5) 0.0659(3) Uani 1 1 d . . . . .
Zn02 Zn 0.10445(4) 0.66535(5) 0.12138(5) 0.0686(3) Uani 1 1 d . . . . .
Zn03 Zn 0.24832(4) 0.35522(5) 0.43076(6) 0.0741(3) Uani 1 1 d . . . . .
O004 O -0.0417(2) 0.1859(3) 0.3080(3) 0.0704(13) Uani 1 1 d . U . . .
O005 O -0.0068(2) 0.3043(3) 0.3055(3) 0.0672(12) Uani 1 1 d . U . . .
O006 O 0.0597(2) -0.0375(3) 0.2452(3) 0.0707(13) Uani 1 1 d . U . . .
O007 O 0.1502(2) 0.7153(3) 0.2142(3) 0.0707(13) Uani 1 1 d . U . . .
O008 O 0.1091(2) 0.6183(3) 0.6117(3) 0.0751(14) Uani 1 1 d . U . . .
O009 O 0.1096(2) 0.7947(3) 0.2916(3) 0.0768(14) Uani 1 1 d . U . . .
O00A O 0.1840(2) 0.3056(3) 0.3951(3) 0.0762(14) Uani 1 1 d . U . . .
O00B O 0.0846(2) 0.7321(3) 0.5647(3) 0.0713(13) Uani 1 1 d . U . . .
O00C O 0.2249(2) 0.4572(3) 0.4628(3) 0.0783(14) Uani 1 1 d . U . . .
O00D O 0.1113(2) 0.5555(3) 0.1720(3) 0.0762(14) Uani 1 1 d . U . . .
O00E O 0.2274(2) 0.4753(3) 0.3334(3) 0.0808(15) Uani 1 1 d . U . . .
O00F O 0.0578(2) 0.6152(3) 0.0284(3) 0.0775(14) Uani 1 1 d . U . . .
O00G O 0.1452(2) -0.0377(3) 0.2729(4) 0.0885(17) Uani 1 1 d . U . . .
O00H O 0.2297(2) 0.1979(3) 0.3920(4) 0.0880(17) Uani 1 1 d . U . . .
N00I N 0.0978(3) 0.4705(4) 0.2702(4) 0.0717(16) Uani 1 1 d . U . . .
N00J N -0.0213(3) 0.5944(4) -0.0316(4) 0.0717(16) Uani 1 1 d . U . . .
O00K O 0.2743(3) 0.3148(4) 0.5364(4) 0.0951(18) Uani 1 1 d . U . . .
C00L C 0.0481(3) 0.1942(4) 0.3106(4) 0.0641(16) Uani 1 1 d . U . . .
N00M N 0.8303(3) 0.3473(4) -0.0527(4) 0.0833(18) Uani 1 1 d . U . . .
C00N C -0.0039(3) 0.2324(4) 0.3075(5) 0.0675(17) Uani 1 1 d . U . . .
C00O C 0.0929(3) 0.2331(4) 0.3399(5) 0.0673(17) Uani 1 1 d . U . . .
H00O H 0.0911 0.2859 0.3542 0.081 Uiso 1 1 calc R U . . .
C00P C 0.1330(3) 0.6518(4) 0.4849(4) 0.0626(16) Uani 1 1 d . U . . .
C00Q C 0.0522(3) 0.1176(4) 0.2875(4) 0.0671(17) Uani 1 1 d . U . . .
H00Q H 0.0221 0.0915 0.2665 0.080 Uiso 1 1 calc R U . . .
C00R C 0.0985(3) 0.0784(4) 0.2941(5) 0.0660(16) Uani 1 1 d . U . . .
C00S C 0.1855(3) 0.5694(4) 0.4086(4) 0.0662(16) Uani 1 1 d . U . . .
O00T O -0.1208(3) 0.7549(5) -0.0903(6) 0.138(3) Uani 1 1 d . U . . .
C00U C 0.1628(3) 0.5852(4) 0.4774(5) 0.0696(17) Uani 1 1 d . U . . .
H00U H 0.1674 0.5505 0.5205 0.084 Uiso 1 1 calc R U . . .
C00V C 0.1408(3) 0.1932(4) 0.3479(5) 0.0686(17) Uani 1 1 d . U . . .
C00W C 0.1435(3) 0.1174(5) 0.3238(5) 0.0721(18) Uani 1 1 d . U . . .
H00W H 0.1758 0.0914 0.3272 0.087 Uiso 1 1 calc R U . . .
N00X N 0.3163(3) 0.3472(4) 0.3794(5) 0.090(2) Uani 1 1 d . U . . .
C00Y C 0.1070(3) 0.6687(4) 0.5589(5) 0.0667(16) Uani 1 1 d . U . . .
C00Z C 0.1026(3) -0.0048(5) 0.2696(5) 0.0702(18) Uani 1 1 d . U . . .
C010 C 0.0936(3) 0.5397(5) 0.2365(5) 0.0718(18) Uani 1 1 d . U . . .
H010 H 0.0762 0.5791 0.2630 0.086 Uiso 1 1 calc R U . . .
C011 C 0.2150(3) 0.4962(5) 0.3996(5) 0.0723(18) Uani 1 1 d . U . . .
C012 C 0.1771(3) 0.6194(4) 0.3446(5) 0.0674(17) Uani 1 1 d . U . . .
H012 H 0.1921 0.6080 0.2965 0.081 Uiso 1 1 calc R U . . .
C013 C 0.1474(3) 0.6849(4) 0.3497(5) 0.0664(16) Uani 1 1 d . U . . .
N014 N -0.0681(4) 0.8578(5) -0.0677(5) 0.097(2) Uani 1 1 d . U . . .
C015 C 0.1350(3) 0.7357(4) 0.2803(5) 0.0679(17) Uani 1 1 d . U . . .
C016 C 0.1249(3) 0.7017(4) 0.4202(4) 0.0665(17) Uani 1 1 d . U . . .
H016 H 0.1042 0.7465 0.4242 0.080 Uiso 1 1 calc R U . . .
C017 C 0.1885(3) 0.2346(5) 0.3810(5) 0.0743(19) Uani 1 1 d . U . . .
C018 C 0.0122(4) 0.6041(5) 0.0312(5) 0.0755(19) Uani 1 1 d . U . . .
H018 H -0.0012 0.6020 0.0818 0.091 Uiso 1 1 calc R U . . .
C019 C 0.0764(4) 0.4570(5) 0.3462(5) 0.079(2) Uani 1 1 d . U . . .
H01A H 0.0624 0.5053 0.3657 0.119 Uiso 1 1 calc R U . . .
H01B H 0.1038 0.4380 0.3840 0.119 Uiso 1 1 calc R U . . .
H01C H 0.0487 0.4186 0.3401 0.119 Uiso 1 1 calc R U . . .
C01A C 0.1250(4) 0.4061(4) 0.2364(5) 0.082(2) Uani 1 1 d . U . . .
H01D H 0.1427 0.4240 0.1908 0.123 Uiso 1 1 calc R U . . .
H01E H 0.1000 0.3658 0.2198 0.123 Uiso 1 1 calc R U . . .
H01F H 0.1504 0.3851 0.2761 0.123 Uiso 0.5 1 calc R U P . .
N01B N 0.2634(4) 0.2556(6) 0.6511(6) 0.111(3) Uani 1 1 d . U . . .
C01C C -0.0754(3) 0.5814(5) -0.0234(5) 0.082(2) Uani 1 1 d . U . . .
H01G H -0.0819 0.5798 0.0327 0.123 Uiso 1 1 calc R U . . .
H01H H -0.0857 0.5322 -0.0481 0.123 Uiso 1 1 calc R U . . .
H01I H -0.0956 0.6232 -0.0491 0.123 Uiso 1 1 calc R U . . .
C01D C 0.8336(4) 0.3768(5) 0.0204(6) 0.084(2) Uani 1 1 d . U . . .
H01J H 0.8653 0.3993 0.0400 0.101 Uiso 1 1 calc R U . . .
O01E O 0.6082(3) 0.2036(6) 0.1569(6) 0.130(2) Uani 1 1 d . U . . .
C01F C 0.7924(4) 0.3755(6) 0.0684(6) 0.090(2) Uani 1 1 d . U . . .
H01K H 0.7966 0.3960 0.1202 0.108 Uiso 1 1 calc R U . . .
C01G C 0.7468(4) 0.3456(6) 0.0421(6) 0.097(2) Uani 1 1 d . U . . .
C01H C 0.5581(4) 0.3336(7) 0.2068(7) 0.110(2) Uani 1 1 d . U . . .
C01I C 0.2482(5) 0.2788(6) 0.5797(6) 0.096(2) Uani 1 1 d . U . . .
H01L H 0.2140 0.2662 0.5606 0.116 Uiso 1 1 calc R U . . .
O01J O 0.5151(4) 0.3496(7) 0.0858(7) 0.166(3) Uani 1 1 d . U . . .
C01K C -0.1108(5) 0.8264(7) -0.0854(8) 0.115(3) Uani 1 1 d . U . . .
H01S H -0.1392 0.8601 -0.0965 0.138 Uiso 1 1 calc R U . . .
C01L C 0.6080(4) 0.3361(7) 0.1697(8) 0.109(2) Uani 1 1 d . U . . .
C01M C 0.3327(4) 0.4021(6) 0.3358(7) 0.102(3) Uani 1 1 d . U . . .
H01M H 0.3113 0.4458 0.3248 0.123 Uiso 1 1 calc R U . . .
N01N N 0.2642(5) 0.0610(8) 0.5818(8) 0.150(4) Uani 1 1 d . U . . .
C01O C 0.3470(4) 0.2876(6) 0.3925(7) 0.103(3) Uani 1 1 d . U . . .
H01O H 0.3357 0.2472 0.4248 0.124 Uiso 1 1 calc R U . . .
C01P C 0.3942(4) 0.2805(7) 0.3624(8) 0.108(3) Uani 1 1 d . U . . .
H01P H 0.4144 0.2358 0.3739 0.129 Uiso 1 1 calc R U . . .
C01Q C 0.4125(4) 0.3366(7) 0.3161(8) 0.107(2) Uani 1 1 d . U . . .
C01R C 0.6317(4) 0.4077(8) 0.1572(8) 0.114(3) Uani 1 1 d . U . . .
C01S C 0.5117(5) 0.3407(9) 0.1670(8) 0.128(3) Uani 1 1 d . U . . .
C01T C 0.7848(4) 0.3163(7) -0.0791(7) 0.102(3) Uani 1 1 d . U . . .
H01T H 0.7817 0.2944 -0.1303 0.123 Uiso 1 1 calc R U . . .
C01U C 0.4633(4) 0.3344(8) 0.2809(8) 0.117(3) Uani 1 1 d . U . . .
C01V C 0.7002(4) 0.3445(8) 0.0887(7) 0.110(3) Uani 1 1 d . U . . .
C01W C 0.6782(5) 0.4133(8) 0.1190(8) 0.119(3) Uani 1 1 d . U . . .
C01X C 0.5584(4) 0.3239(8) 0.2923(8) 0.114(3) Uani 1 1 d . U . . .
C01Y C -0.0045(4) 0.5978(8) -0.1115(6) 0.111(4) Uani 1 1 d . U . . .
H01N H -0.0161 0.6464 -0.1362 0.167 Uiso 1 1 calc R U . . .
H01Q H -0.0195 0.5545 -0.1422 0.167 Uiso 1 1 calc R U . . .
H01R H 0.0333 0.5949 -0.1099 0.167 Uiso 1 1 calc R U . . .
C01Z C 0.6320(4) 0.2732(7) 0.1443(7) 0.110(3) Uani 1 1 d . U . . .
C020 C 0.5116(5) 0.3227(8) 0.3289(8) 0.120(3) Uani 1 1 d . U . . .
C021 C 0.6774(4) 0.2756(8) 0.1043(7) 0.111(3) Uani 1 1 d . U . . .
H021 H 0.6926 0.2290 0.0878 0.133 Uiso 1 1 calc R U . . .
C022 C 0.4646(5) 0.3415(8) 0.2014(8) 0.124(3) Uani 1 1 d . U . . .
H022 H 0.4333 0.3470 0.1694 0.148 Uiso 1 1 calc R U . . .
C023 C 0.7428(4) 0.3154(7) -0.0343(7) 0.108(3) Uani 1 1 d . U . . .
H023 H 0.7109 0.2943 -0.0552 0.130 Uiso 1 1 calc R U . . .
C024 C -0.0620(7) 0.9394(7) -0.0667(7) 0.147(6) Uani 1 1 d . U . . .
H02R H -0.0402 0.9549 -0.1087 0.220 Uiso 1 1 calc R U . . .
H02S H -0.0458 0.9554 -0.0156 0.220 Uiso 1 1 calc R U . . .
H02T H -0.0960 0.9639 -0.0750 0.220 Uiso 1 1 calc R U . . .
C025 C 0.3816(4) 0.3983(7) 0.3044(7) 0.109(3) Uani 1 1 d . U . . .
H025 H 0.3930 0.4404 0.2742 0.131 Uiso 1 1 calc R U . . .
C026 C 0.6087(5) 0.4747(8) 0.1820(9) 0.131(3) Uani 1 1 d . U . . .
H026 H 0.5764 0.4705 0.2049 0.157 Uiso 1 1 calc R U . . .
C029 C 0.6037(5) 0.3146(9) 0.3370(8) 0.129(3) Uani 1 1 d . U . . .
H029 H 0.6354 0.3158 0.3119 0.155 Uiso 1 1 calc R U . . .
C02B C 0.6304(5) 0.5496(9) 0.1752(10) 0.148(3) Uani 1 1 d . U . . .
H02B H 0.6133 0.5931 0.1952 0.177 Uiso 1 1 calc R U . . .
C02C C 0.6053(5) 0.3034(10) 0.4188(9) 0.145(3) Uani 1 1 d . U . . .
H02C H 0.6374 0.2938 0.4475 0.174 Uiso 1 1 calc R U . . .
C02D C 0.3160(7) 0.2752(10) 0.6834(9) 0.180(7) Uani 1 1 d . U . . .
H02A H 0.3377 0.2289 0.6850 0.270 Uiso 1 1 calc R U . . .
H02D H 0.3144 0.2957 0.7369 0.270 Uiso 1 1 calc R U . . .
H02E H 0.3309 0.3141 0.6499 0.270 Uiso 1 1 calc R U . . .
C02E C 0.3065(7) 0.1090(10) 0.5619(11) 0.155(4) Uani 1 1 d . U . . .
H02X H 0.3005 0.1417 0.5175 0.186 Uiso 1 1 calc R U . . .
C02F C 0.6769(6) 0.5594(10) 0.1391(9) 0.149(4) Uani 1 1 d . U . . .
H02F H 0.6921 0.6089 0.1344 0.179 Uiso 1 1 calc R U . . .
C02G C 0.7005(6) 0.4926(9) 0.1099(9) 0.141(3) Uani 1 1 d . U . . .
H02G H 0.7314 0.4981 0.0835 0.169 Uiso 1 1 calc R U . . .
C02H C 0.2314(6) 0.2153(10) 0.7013(8) 0.155(6) Uani 1 1 d . U . . .
H02H H 0.1967 0.2094 0.6751 0.232 Uiso 1 1 calc R U . . .
H02I H 0.2290 0.2442 0.7504 0.232 Uiso 1 1 calc R U . . .
H02J H 0.2462 0.1643 0.7132 0.232 Uiso 1 1 calc R U . . .
O02I O 0.3507(5) 0.1123(13) 0.5973(11) 0.278(9) Uani 1 1 d . U . . .
C02J C 0.5140(5) 0.3144(9) 0.4166(9) 0.141(3) Uani 1 1 d . U . . .
H02K H 0.4826 0.3149 0.4422 0.170 Uiso 1 1 calc R U . . .
C02K C 0.5579(5) 0.3063(10) 0.4597(9) 0.152(4) Uani 1 1 d . U . . .
H02L H 0.5585 0.3025 0.5155 0.182 Uiso 1 1 calc R U . . .
C02L C 0.2629(9) 0.0067(10) 0.6452(10) 0.207(9) Uani 1 1 d . U . . .
H02Y H 0.2973 -0.0161 0.6556 0.311 Uiso 1 1 calc R U . . .
H H 0.2378 -0.0339 0.6308 0.311 Uiso 1 1 calc R U . . .
HA H 0.2528 0.0332 0.6927 0.311 Uiso 1 1 calc R U . . .
C02M C 0.6383(9) 0.1329(12) 0.1535(15) 0.103(4) Uani 0.5 1 d . U P . .
H02M H 0.6530 0.1282 0.1015 0.124 Uiso 0.5 1 calc R U P . .
H02N H 0.6160 0.0876 0.1612 0.124 Uiso 0.5 1 calc R U P . .
C02N C 0.2128(6) 0.0723(10) 0.5386(9) 0.153(5) Uani 1 1 d . U . . .
H02Z H 0.1870 0.0848 0.5762 0.230 Uiso 1 1 calc R U . . .
HB H 0.2026 0.0248 0.5104 0.230 Uiso 1 1 calc R U . . .
HC H 0.2149 0.1145 0.5008 0.230 Uiso 1 1 calc R U . . .
C02O C -0.0219(6) 0.8123(9) -0.0504(15) 0.215(10) Uani 1 1 d . U . . .
H02U H -0.0190 0.7989 0.0056 0.323 Uiso 1 1 calc R U . . .
H02V H 0.0086 0.8421 -0.0632 0.323 Uiso 1 1 calc R U . . .
H02W H -0.0239 0.7651 -0.0821 0.323 Uiso 1 1 calc R U . . .
C02Q C 0.6800(11) 0.1361(11) 0.2161(16) 0.122(9) Uani 0.5 1 d . U P . .
H02O H 0.7017 0.1813 0.2083 0.183 Uiso 0.5 1 calc R U P . .
H02P H 0.7011 0.0894 0.2146 0.183 Uiso 0.5 1 calc R U P . .
H02Q H 0.6651 0.1399 0.2674 0.183 Uiso 0.5 1 calc R U P . .
C2 C 0.4689(7) 0.3682(14) 0.0295(12) 0.198(5) Uani 1 1 d . U . . .
H2AA H 0.4770 0.3818 -0.0248 0.238 Uiso 0.443(19) 1 calc R U P A 1
H2AB H 0.4427 0.4027 0.0505 0.238 Uiso 0.443(19) 1 calc R U P A 1
H2BC H 0.4520 0.4165 0.0449 0.238 Uiso 0.557(19) 1 calc R U P A 2
H2BD H 0.4432 0.3259 0.0284 0.238 Uiso 0.557(19) 1 calc R U P A 2
C8 C 0.4609(16) 0.274(3) 0.047(3) 0.198(5) Uani 0.443(19) 1 d . U P A 1
H8A H 0.4881 0.2565 0.0852 0.297 Uiso 0.443(19) 1 calc R U P A 1
H8B H 0.4630 0.2456 -0.0027 0.297 Uiso 0.443(19) 1 calc R U P A 1
H8C H 0.4270 0.2658 0.0672 0.297 Uiso 0.443(19) 1 calc R U P A 1
C1 C 0.4949(13) 0.378(2) -0.062(2) 0.198(5) Uani 0.557(19) 1 d . . P A 2
H1A H 0.5311 0.3889 -0.0635 0.297 Uiso 0.557(19) 1 d R U P A 2
H1B H 0.4869 0.3304 -0.0885 0.297 Uiso 0.557(19) 1 d R U P A 2
H1C H 0.4752 0.4190 -0.0873 0.297 Uiso 0.557(19) 1 d R U P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 '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
O006 Zn01 O005 104.9(2) 4_566 3_566 ?
O008 Zn01 O005 115.7(2) . 3_566 ?
O008 Zn01 O006 100.7(2) . 4_566 ?
O009 Zn01 O005 100.3(2) 4_576 3_566 ?
O009 Zn01 O006 112.6(2) 4_576 4_566 ?
O009 Zn01 O008 121.9(2) 4_576 . ?
O004 Zn02 N00M 175.8(2) 2 3_665 ?
O007 Zn02 O004 85.4(2) . 2 ?
O007 Zn02 O00F 179.6(2) . . ?
O007 Zn02 N00M 91.5(3) . 3_665 ?
O00B Zn02 O004 86.8(2) 4_575 2 ?
O00B Zn02 O007 96.0(2) 4_575 . ?
O00B Zn02 O00D 169.9(2) 4_575 . ?
O00B Zn02 O00F 84.0(2) 4_575 . ?
O00B Zn02 N00M 90.8(2) 4_575 3_665 ?
O00D Zn02 O004 88.1(2) . 2 ?
O00D Zn02 O007 92.2(2) . . ?
O00D Zn02 O00F 87.7(2) . . ?
O00D Zn02 N00M 94.8(3) . 3_665 ?
O00F Zn02 O004 94.2(2) . 2 ?
O00F Zn02 N00M 89.0(3) . 3_665 ?
O00A Zn03 O00C 102.2(2) . . ?
O00A Zn03 O00K 110.8(3) . . ?
O00A Zn03 N00X 126.1(3) . . ?
O00C Zn03 O00K 99.1(3) . . ?
O00C Zn03 N00X 118.5(3) . . ?
O00K Zn03 N00X 96.6(3) . . ?
C00N O004 Zn02 137.2(5) . 2_545 ?
C00N O005 Zn01 121.0(5) . 3_566 ?
C00Z O006 Zn01 108.0(5) . 4_565 ?
C015 O007 Zn02 126.1(5) . . ?
C00Y O008 Zn01 117.2(5) . . ?
C015 O009 Zn01 124.8(5) . 4_575 ?
C017 O00A Zn03 113.9(5) . . ?
C00Y O00B Zn02 133.7(5) . 4_576 ?
C011 O00C Zn03 106.9(5) . . ?
C010 O00D Zn02 122.3(5) . . ?
C018 O00F Zn02 123.4(6) . . ?
C010 N00I C019 120.0(7) . . ?
C010 N00I C01A 123.4(7) . . ?
C01A N00I C019 116.6(6) . . ?
C018 N00J C01C 121.7(7) . . ?
C018 N00J C01Y 121.3(7) . . ?
C01C N00J C01Y 117.0(7) . . ?
C01I O00K Zn03 124.2(7) . . ?
C00O C00L C00N 121.3(7) . . ?
C00Q C00L C00N 119.8(7) . . ?
C00Q C00L C00O 118.9(7) . . ?
C01D N00M Zn02 122.9(6) . 3_665 ?
C01D N00M C01T 117.5(9) . . ?
C01T N00M Zn02 119.1(7) . 3_665 ?
O004 C00N C00L 114.3(7) . . ?
O005 C00N O004 126.1(8) . . ?
O005 C00N C00L 119.6(7) . . ?
C00L C00O H00O 120.2 . . ?
C00L C00O C00V 119.6(7) . . ?
C00V C00O H00O 120.2 . . ?
C00U C00P C00Y 121.4(7) . . ?
C00U C00P C016 119.4(7) . . ?
C016 C00P C00Y 119.1(6) . . ?
C00L C00Q H00Q 119.0 . . ?
C00R C00Q C00L 122.1(7) . . ?
C00R C00Q H00Q 119.0 . . ?
C00Q C00R C00W 119.1(7) . . ?
C00Q C00R C00Z 121.9(7) . . ?
C00W C00R C00Z 119.0(7) . . ?
C00U C00S C011 120.6(7) . . ?
C00U C00S C012 119.1(7) . . ?
C012 C00S C011 120.0(7) . . ?
C00P C00U H00U 119.5 . . ?
C00S C00U C00P 120.9(7) . . ?
C00S C00U H00U 119.5 . . ?
C00O C00V C017 119.5(7) . . ?
C00W C00V C00O 119.9(7) . . ?
C00W C00V C017 120.6(7) . . ?
C00R C00W H00W 119.8 . . ?
C00V C00W C00R 120.3(7) . . ?
C00V C00W H00W 119.8 . . ?
C01M N00X Zn03 121.6(7) . . ?
C01M N00X C01O 117.2(9) . . ?
C01O N00X Zn03 121.0(8) . . ?
O008 C00Y C00P 117.7(7) . . ?
O00B C00Y O008 123.8(8) . . ?
O00B C00Y C00P 118.5(7) . . ?
O006 C00Z C00R 115.6(7) . . ?
O00G C00Z O006 123.9(8) . . ?
O00G C00Z C00R 120.5(8) . . ?
O00D C010 N00I 123.5(8) . . ?
O00D C010 H010 118.3 . . ?
N00I C010 H010 118.3 . . ?
O00C C011 C00S 115.8(7) . . ?
O00E C011 O00C 123.8(7) . . ?
O00E C011 C00S 120.3(7) . . ?
C00S C012 H012 119.3 . . ?
C013 C012 C00S 121.4(7) . . ?
C013 C012 H012 119.3 . . ?
C012 C013 C015 122.0(7) . . ?
C012 C013 C016 119.5(7) . . ?
C016 C013 C015 118.4(7) . . ?
C01K N014 C024 122.1(11) . . ?
C01K N014 C02O 121.0(11) . . ?
C024 N014 C02O 116.9(12) . . ?
O007 C015 C013 118.2(7) . . ?
O009 C015 O007 124.7(7) . . ?
O009 C015 C013 117.0(7) . . ?
C00P C016 H016 120.2 . . ?
C013 C016 C00P 119.7(7) . . ?
C013 C016 H016 120.2 . . ?
O00A C017 C00V 117.0(7) . . ?
O00H C017 O00A 124.0(8) . . ?
O00H C017 C00V 119.0(7) . . ?
O00F C018 N00J 125.0(8) . . ?
O00F C018 H018 117.5 . . ?
N00J C018 H018 117.5 . . ?
N00I C019 H01A 109.5 . . ?
N00I C019 H01B 109.5 . . ?
N00I C019 H01C 109.5 . . ?
H01A C019 H01B 109.5 . . ?
H01A C019 H01C 109.5 . . ?
H01B C019 H01C 109.5 . . ?
N00I C01A H01D 109.5 . . ?
N00I C01A H01E 109.5 . . ?
N00I C01A H01F 109.5 . . ?
H01D C01A H01E 109.5 . . ?
H01D C01A H01F 109.5 . . ?
H01E C01A H01F 109.5 . . ?
C01I N01B C02D 119.0(11) . . ?
C01I N01B C02H 124.0(12) . . ?
C02H N01B C02D 117.0(11) . . ?
N00J C01C H01G 109.5 . . ?
N00J C01C H01H 109.5 . . ?
N00J C01C H01I 109.5 . . ?
H01G C01C H01H 109.5 . . ?
H01G C01C H01I 109.5 . . ?
H01H C01C H01I 109.5 . . ?
N00M C01D H01J 118.8 . . ?
N00M C01D C01F 122.4(9) . . ?
C01F C01D H01J 118.8 . . ?
C01Z O01E C02M 119.1(12) . . ?
C01D C01F H01K 119.8 . . ?
C01G C01F C01D 120.4(10) . . ?
C01G C01F H01K 119.8 . . ?
C01F C01G C01V 123.8(10) . . ?
C01F C01G C023 117.7(9) . . ?
C023 C01G C01V 118.5(10) . . ?
C01S C01H C01L 124.1(12) . . ?
C01S C01H C01X 117.1(11) . . ?
C01X C01H C01L 118.9(11) . . ?
O00K C01I N01B 125.4(12) . . ?
O00K C01I H01L 117.3 . . ?
N01B C01I H01L 117.3 . . ?
C01S O01J C2 123.3(13) . . ?
O00T C01K H01S 116.0 . . ?
N014 C01K O00T 128.0(12) . . ?
N014 C01K H01S 116.0 . . ?
C01R C01L C01H 119.6(11) . . ?
C01Z C01L C01H 123.4(11) . . ?
C01Z C01L C01R 117.0(11) . . ?
N00X C01M H01M 119.3 . . ?
N00X C01M C025 121.3(10) . . ?
C025 C01M H01M 119.3 . . ?
C02E N01N C02N 118.6(14) . . ?
C02L N01N C02E 127.9(16) . . ?
C02L N01N C02N 113.1(14) . . ?
N00X C01O H01O 118.1 . . ?
N00X C01O C01P 123.8(11) . . ?
C01P C01O H01O 118.1 . . ?
C01O C01P H01P 119.6 . . ?
C01Q C01P C01O 120.7(11) . . ?
C01Q C01P H01P 119.6 . . ?
C01P C01Q C01U 124.8(11) . . ?
C025 C01Q C01P 115.4(10) . . ?
C025 C01Q C01U 119.7(12) . . ?
C01L C01R C01W 121.6(12) . . ?
C026 C01R C01L 119.6(11) . . ?
C026 C01R C01W 118.8(12) . . ?
C01H C01S O01J 113.2(12) . . ?
C01H C01S C022 124.8(14) . . ?
C022 C01S O01J 122.0(12) . . ?
N00M C01T H01T 119.0 . . ?
N00M C01T C023 122.1(10) . . ?
C023 C01T H01T 119.0 . . ?
C020 C01U C01Q 121.8(12) . . ?
C022 C01U C01Q 118.9(12) . . ?
C022 C01U C020 119.3(11) . . ?
C01W C01V C01G 122.5(11) . . ?
C021 C01V C01G 119.4(11) . . ?
C021 C01V C01W 118.1(11) . . ?
C01R C01W C01V 118.8(12) . . ?
C01R C01W C02G 117.1(12) . . ?
C01V C01W C02G 124.1(11) . . ?
C020 C01X C01H 119.8(11) . . ?
C029 C01X C01H 120.9(11) . . ?
C029 C01X C020 119.2(13) . . ?
N00J C01Y H01N 109.5 . . ?
N00J C01Y H01Q 109.5 . . ?
N00J C01Y H01R 109.5 . . ?
H01N C01Y H01Q 109.5 . . ?
H01N C01Y H01R 109.5 . . ?
H01Q C01Y H01R 109.5 . . ?
O01E C01Z C021 120.0(11) . . ?
C01L C01Z O01E 116.2(10) . . ?
C01L C01Z C021 123.7(12) . . ?
C01U C020 C02J 123.1(11) . . ?
C01X C020 C01U 118.9(12) . . ?
C01X C020 C02J 117.8(12) . . ?
C01V C021 C01Z 120.5(12) . . ?
C01V C021 H021 119.7 . . ?
C01Z C021 H021 119.7 . . ?
C01S C022 H022 120.0 . . ?
C01U C022 C01S 120.0(13) . . ?
C01U C022 H022 120.0 . . ?
C01G C023 H023 120.0 . . ?
C01T C023 C01G 120.0(10) . . ?
C01T C023 H023 120.0 . . ?
N014 C024 H02R 109.5 . . ?
N014 C024 H02S 109.5 . . ?
N014 C024 H02T 109.5 . . ?
H02R C024 H02S 109.5 . . ?
H02R C024 H02T 109.5 . . ?
H02S C024 H02T 109.5 . . ?
C01M C025 H025 119.3 . . ?
C01Q C025 C01M 121.5(11) . . ?
C01Q C025 H025 119.3 . . ?
C01R C026 H026 118.0 . . ?
C01R C026 C02B 124.1(12) . . ?
C02B C026 H026 118.0 . . ?
C01X C029 H029 118.8 . . ?
C01X C029 C02C 122.4(13) . . ?
C02C C029 H029 118.8 . . ?
C026 C02B H02B 119.9 . . ?
C02F C02B C026 120.2(15) . . ?
C02F C02B H02B 119.9 . . ?
C029 C02C H02C 119.9 . . ?
C029 C02C C02K 120.2(13) . . ?
C02K C02C H02C 119.9 . . ?
N01B C02D H02A 109.5 . . ?
N01B C02D H02D 109.5 . . ?
N01B C02D H02E 109.5 . . ?
H02A C02D H02D 109.5 . . ?
H02A C02D H02E 109.5 . . ?
H02D C02D H02E 109.5 . . ?
N01N C02E H02X 116.6 . . ?
O02I C02E N01N 127(2) . . ?
O02I C02E H02X 116.6 . . ?
C02B C02F H02F 121.3 . . ?
C02B C02F C02G 117.4(15) . . ?
C02G C02F H02F 121.3 . . ?
C01W C02G H02G 118.8 . . ?
C02F C02G C01W 122.4(13) . . ?
C02F C02G H02G 118.8 . . ?
N01B C02H H02H 109.5 . . ?
N01B C02H H02I 109.4 . . ?
N01B C02H H02J 109.5 . . ?
H02H C02H H02I 109.5 . . ?
H02H C02H H02J 109.5 . . ?
H02I C02H H02J 109.5 . . ?
C020 C02J H02K 118.6 . . ?
C02K C02J C020 122.8(14) . . ?
C02K C02J H02K 118.6 . . ?
C02C C02K H02L 121.2 . . ?
C02J C02K C02C 117.5(15) . . ?
C02J C02K H02L 121.3 . . ?
N01N C02L H02Y 109.4 . . ?
N01N C02L H 109.5 . . ?
N01N C02L HA 109.5 . . ?
H02Y C02L H 109.5 . . ?
H02Y C02L HA 109.5 . . ?
H C02L HA 109.5 . . ?
O01E C02M H02M 110.1 . . ?
O01E C02M H02N 110.1 . . ?
O01E C02M C02Q 108.0(19) . . ?
H02M C02M H02N 108.4 . . ?
C02Q C02M H02M 110.1 . . ?
C02Q C02M H02N 110.1 . . ?
N01N C02N H02Z 109.5 . . ?
N01N C02N HB 109.5 . . ?
N01N C02N HC 109.5 . . ?
H02Z C02N HB 109.5 . . ?
H02Z C02N HC 109.5 . . ?
HB C02N HC 109.5 . . ?
N014 C02O H02U 109.5 . . ?
N014 C02O H02V 109.5 . . ?
N014 C02O H02W 109.5 . . ?
H02U C02O H02V 109.5 . . ?
H02U C02O H02W 109.5 . . ?
H02V C02O H02W 109.5 . . ?
C02M C02Q H02O 109.5 . . ?
C02M C02Q H02P 109.5 . . ?
C02M C02Q H02Q 109.5 . . ?
H02O C02Q H02P 109.5 . . ?
H02O C02Q H02Q 109.5 . . ?
H02P C02Q H02Q 109.5 . . ?
O01J C2 H2AA 115.6 . . ?
O01J C2 H2AB 115.6 . . ?
O01J C2 H2BC 110.9 . . ?
O01J C2 H2BD 110.9 . . ?
O01J C2 C8 77.6(17) . . ?
O01J C2 C1 104.4(16) . . ?
H2AA C2 H2AB 112.6 . . ?
H2BC C2 H2BD 108.9 . . ?
C8 C2 H2AA 115.7 . . ?
C8 C2 H2AB 115.6 . . ?
C1 C2 H2BC 110.9 . . ?
C1 C2 H2BD 110.8 . . ?
C2 C8 H8A 110.9 . . ?
C2 C8 H8B 110.8 . . ?
C2 C8 H8C 110.8 . . ?
H8A C8 H8B 108.1 . . ?
H8A C8 H8C 108.1 . . ?
H8B C8 H8C 108.1 . . ?
C2 C1 H1A 118.9 . . ?
C2 C1 H1B 104.6 . . ?
C2 C1 H1C 104.6 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 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 O005 2.015(5) 3_566 ?
Zn01 O006 1.975(5) 4_566 ?
Zn01 O008 1.958(6) . ?
Zn01 O009 1.946(6) 4_576 ?
Zn02 O004 2.117(6) 2 ?
Zn02 O007 2.097(5) . ?
Zn02 O00B 2.073(5) 4_575 ?
Zn02 O00D 2.095(6) . ?
Zn02 O00F 2.111(6) . ?
Zn02 N00M 2.131(8) 3_665 ?
Zn03 O00A 1.937(6) . ?
Zn03 O00C 1.962(5) . ?
Zn03 O00K 2.002(7) . ?
Zn03 N00X 2.023(8) . ?
O004 Zn02 2.117(6) 2_545 ?
O004 C00N 1.269(9) . ?
O005 Zn01 2.015(5) 3_566 ?
O005 C00N 1.252(9) . ?
O006 Zn01 1.975(5) 4_565 ?
O006 C00Z 1.292(9) . ?
O007 C015 1.268(9) . ?
O008 C00Y 1.252(9) . ?
O009 Zn01 1.946(6) 4_575 ?
O009 C015 1.239(9) . ?
O00A C017 1.263(10) . ?
O00B Zn02 2.073(5) 4_576 ?
O00B C00Y 1.250(9) . ?
O00C C011 1.282(10) . ?
O00D C010 1.250(10) . ?
O00E C011 1.245(9) . ?
O00F C018 1.203(10) . ?
O00G C00Z 1.241(10) . ?
O00H C017 1.247(10) . ?
N00I C010 1.332(10) . ?
N00I C019 1.461(10) . ?
N00I C01A 1.460(10) . ?
N00J C018 1.341(11) . ?
N00J C01C 1.435(10) . ?
N00J C01Y 1.456(11) . ?
O00K C01I 1.208(12) . ?
C00L C00N 1.500(11) . ?
C00L C00O 1.403(11) . ?
C00L C00Q 1.393(10) . ?
N00M Zn02 2.131(8) 3_665 ?
N00M C01D 1.343(11) . ?
N00M C01T 1.344(12) . ?
C00O H00O 0.9500 . ?
C00O C00V 1.420(11) . ?
C00P C00U 1.401(10) . ?
C00P C00Y 1.497(11) . ?
C00P C016 1.406(10) . ?
C00Q H00Q 0.9500 . ?
C00Q C00R 1.376(11) . ?
C00R C00W 1.411(11) . ?
C00R C00Z 1.510(11) . ?
C00S C00U 1.373(11) . ?
C00S C011 1.496(11) . ?
C00S C012 1.399(10) . ?
O00T C01K 1.270(13) . ?
C00U H00U 0.9500 . ?
C00V C00W 1.381(11) . ?
C00V C017 1.505(12) . ?
C00W H00W 0.9500 . ?
N00X C01M 1.297(13) . ?
N00X C01O 1.316(12) . ?
C010 H010 0.9500 . ?
C012 H012 0.9500 . ?
C012 C013 1.379(11) . ?
C013 C015 1.491(11) . ?
C013 C016 1.399(11) . ?
N014 C01K 1.253(14) . ?
N014 C024 1.424(14) . ?
N014 C02O 1.448(16) . ?
C016 H016 0.9500 . ?
C018 H018 0.9500 . ?
C019 H01A 0.9800 . ?
C019 H01B 0.9800 . ?
C019 H01C 0.9800 . ?
C01A H01D 0.9800 . ?
C01A H01E 0.9800 . ?
C01A H01F 0.9800 . ?
N01B C01I 1.314(13) . ?
N01B C02D 1.474(17) . ?
N01B C02H 1.415(15) . ?
C01C H01G 0.9800 . ?
C01C H01H 0.9800 . ?
C01C H01I 0.9800 . ?
C01D H01J 0.9500 . ?
C01D C01F 1.387(13) . ?
O01E C01Z 1.380(14) . ?
O01E C02M 1.46(2) . ?
C01F H01K 0.9500 . ?
C01F C01G 1.340(14) . ?
C01G C01V 1.489(15) . ?
C01G C023 1.400(15) . ?
C01H C01L 1.477(15) . ?
C01H C01S 1.344(16) . ?
C01H C01X 1.464(17) . ?
C01I H01L 0.9500 . ?
O01J C01S 1.399(17) . ?
O01J C2 1.51(2) . ?
C01K H01S 0.9500 . ?
C01L C01R 1.409(16) . ?
C01L C01Z 1.342(15) . ?
C01M H01M 0.9500 . ?
C01M C025 1.411(14) . ?
N01N C02E 1.436(19) . ?
N01N C02L 1.435(18) . ?
N01N C02N 1.489(18) . ?
C01O H01O 0.9500 . ?
C01O C01P 1.361(14) . ?
C01P H01P 0.9500 . ?
C01P C01Q 1.359(16) . ?
C01Q C01U 1.483(15) . ?
C01Q C025 1.345(15) . ?
C01R C01W 1.412(15) . ?
C01R C026 1.386(17) . ?
C01S C022 1.390(16) . ?
C01T H01T 0.9500 . ?
C01T C023 1.370(14) . ?
C01U C020 1.462(17) . ?
C01U C022 1.361(17) . ?
C01V C01W 1.433(16) . ?
C01V C021 1.368(16) . ?
C01W C02G 1.506(18) . ?
C01X C020 1.400(15) . ?
C01X C029 1.364(16) . ?
C01Y H01N 0.9800 . ?
C01Y H01Q 0.9800 . ?
C01Y H01R 0.9800 . ?
C01Z C021 1.400(14) . ?
C020 C02J 1.495(18) . ?
C021 H021 0.9500 . ?
C022 H022 0.9500 . ?
C023 H023 0.9500 . ?
C024 H02R 0.9800 . ?
C024 H02S 0.9800 . ?
C024 H02T 0.9800 . ?
C025 H025 0.9500 . ?
C026 H026 0.9500 . ?
C026 C02B 1.425(19) . ?
C029 H029 0.9500 . ?
C029 C02C 1.402(18) . ?
C02B H02B 0.9500 . ?
C02B C02F 1.398(17) . ?
C02C H02C 0.9500 . ?
C02C C02K 1.453(18) . ?
C02D H02A 0.9800 . ?
C02D H02D 0.9800 . ?
C02D H02E 0.9800 . ?
C02E H02X 0.9500 . ?
C02E O02I 1.259(19) . ?
C02F H02F 0.9500 . ?
C02F C02G 1.416(19) . ?
C02G H02G 0.9500 . ?
C02H H02H 0.9800 . ?
C02H H02I 0.9800 . ?
C02H H02J 0.9800 . ?
C02J H02K 0.9500 . ?
C02J C02K 1.318(17) . ?
C02K H02L 0.9500 . ?
C02L H02Y 0.9800 . ?
C02L H 0.9800 . ?
C02L HA 0.9800 . ?
C02M H02M 0.9900 . ?
C02M H02N 0.9900 . ?
C02M C02Q 1.46(3) . ?
C02N H02Z 0.9800 . ?
C02N HB 0.9800 . ?
C02N HC 0.9800 . ?
C02O H02U 0.9800 . ?
C02O H02V 0.9800 . ?
C02O H02W 0.9800 . ?
C02Q H02O 0.9800 . ?
C02Q H02P 0.9800 . ?
C02Q H02Q 0.9800 . ?
C2 H2AA 0.9900 . ?
C2 H2AB 0.9900 . ?
C2 H2BC 0.9900 . ?
C2 H2BD 0.9900 . ?
C2 C8 1.67(5) . ?
C2 C1 1.74(4) . ?
C8 H8A 0.9956 . ?
C8 H8B 0.9954 . ?
C8 H8C 0.9955 . ?
C1 H1A 0.9598 . ?
C1 H1B 0.9599 . ?
C1 H1C 0.9597 . ?
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 O005 C00N O004 -6.5(11) 3_566 . . . ?
Zn01 O005 C00N C00L 174.4(5) 3_566 . . . ?
Zn01 O006 C00Z O00G -4.1(10) 4_565 . . . ?
Zn01 O006 C00Z C00R 175.4(5) 4_565 . . . ?
Zn01 O008 C00Y O00B -0.9(10) . . . . ?
Zn01 O008 C00Y C00P 179.0(5) . . . . ?
Zn01 O009 C015 O007 12.8(12) 4_575 . . . ?
Zn01 O009 C015 C013 -166.0(5) 4_575 . . . ?
Zn02 O004 C00N O005 -57.4(12) 2_545 . . . ?
Zn02 O004 C00N C00L 121.8(7) 2_545 . . . ?
Zn02 O007 C015 O009 -76.3(10) . . . . ?
Zn02 O007 C015 C013 102.5(7) . . . . ?
Zn02 O00B C00Y O008 79.1(10) 4_576 . . . ?
Zn02 O00B C00Y C00P -100.8(8) 4_576 . . . ?
Zn02 O00D C010 N00I -179.5(6) . . . . ?
Zn02 O00F C018 N00J 159.1(6) . . . . ?
Zn02 N00M C01D C01F -171.4(7) 3_665 . . . ?
Zn02 N00M C01T C023 173.2(9) 3_665 . . . ?
Zn03 O00A C017 O00H 3.0(11) . . . . ?
Zn03 O00A C017 C00V -176.0(6) . . . . ?
Zn03 O00C C011 O00E -11.1(10) . . . . ?
Zn03 O00C C011 C00S 166.8(6) . . . . ?
Zn03 O00K C01I N01B -175.8(8) . . . . ?
Zn03 N00X C01M C025 175.8(8) . . . . ?
Zn03 N00X C01O C01P -177.0(9) . . . . ?
C00L C00O C00V C00W 2.8(12) . . . . ?
C00L C00O C00V C017 -178.6(7) . . . . ?
C00L C00Q C00R C00W -1.3(11) . . . . ?
C00L C00Q C00R C00Z 179.4(7) . . . . ?
N00M C01D C01F C01G -1.4(15) . . . . ?
N00M C01T C023 C01G -1.7(19) . . . . ?
C00N C00L C00O C00V 174.9(7) . . . . ?
C00N C00L C00Q C00R -175.7(7) . . . . ?
C00O C00L C00N O004 -155.5(7) . . . . ?
C00O C00L C00N O005 23.7(11) . . . . ?
C00O C00L C00Q C00R 1.5(11) . . . . ?
C00O C00V C00W C00R -2.5(12) . . . . ?
C00O C00V C017 O00A -4.9(12) . . . . ?
C00O C00V C017 O00H 176.0(8) . . . . ?
C00Q C00L C00N O004 21.6(10) . . . . ?
C00Q C00L C00N O005 -159.2(7) . . . . ?
C00Q C00L C00O C00V -2.2(11) . . . . ?
C00Q C00R C00W C00V 1.8(12) . . . . ?
C00Q C00R C00Z O006 -2.7(11) . . . . ?
C00Q C00R C00Z O00G 176.8(8) . . . . ?
C00S C012 C013 C015 -175.5(7) . . . . ?
C00S C012 C013 C016 -0.5(12) . . . . ?
C00U C00P C00Y O008 -5.9(11) . . . . ?
C00U C00P C00Y O00B 174.0(7) . . . . ?
C00U C00P C016 C013 -1.2(11) . . . . ?
C00U C00S C011 O00C -11.3(11) . . . . ?
C00U C00S C011 O00E 166.8(8) . . . . ?
C00U C00S C012 C013 1.4(12) . . . . ?
C00W C00R C00Z O006 178.0(7) . . . . ?
C00W C00R C00Z O00G -2.5(12) . . . . ?
C00W C00V C017 O00A 173.7(8) . . . . ?
C00W C00V C017 O00H -5.3(13) . . . . ?
N00X C01M C025 C01Q 2.2(19) . . . . ?
N00X C01O C01P C01Q 0.4(19) . . . . ?
C00Y C00P C00U C00S 178.5(7) . . . . ?
C00Y C00P C016 C013 -177.7(7) . . . . ?
C00Z C00R C00W C00V -178.9(7) . . . . ?
C011 C00S C00U C00P -176.9(7) . . . . ?
C011 C00S C012 C013 176.1(7) . . . . ?
C012 C00S C00U C00P -2.2(12) . . . . ?
C012 C00S C011 O00C 174.1(7) . . . . ?
C012 C00S C011 O00E -7.9(12) . . . . ?
C012 C013 C015 O007 3.5(12) . . . . ?
C012 C013 C015 O009 -177.6(8) . . . . ?
C012 C013 C016 C00P 0.4(12) . . . . ?
C015 C013 C016 C00P 175.6(7) . . . . ?
C016 C00P C00U C00S 2.1(12) . . . . ?
C016 C00P C00Y O008 170.5(7) . . . . ?
C016 C00P C00Y O00B -9.6(11) . . . . ?
C016 C013 C015 O007 -171.5(7) . . . . ?
C016 C013 C015 O009 7.4(11) . . . . ?
C017 C00V C00W C00R 178.8(7) . . . . ?
C019 N00I C010 O00D 179.3(7) . . . . ?
C01A N00I C010 O00D 1.9(12) . . . . ?
C01C N00J C018 O00F 180.0(8) . . . . ?
C01D N00M C01T C023 1.0(16) . . . . ?
C01D C01F C01G C01V -177.7(10) . . . . ?
C01D C01F C01G C023 0.6(16) . . . . ?
O01E C01Z C021 C01V 177.4(11) . . . . ?
C01F C01G C01V C01W 57.2(17) . . . . ?
C01F C01G C01V C021 -122.0(13) . . . . ?
C01F C01G C023 C01T 0.8(18) . . . . ?
C01G C01V C01W C01R 175.2(12) . . . . ?
C01G C01V C01W C02G -2(2) . . . . ?
C01G C01V C021 C01Z -176.6(12) . . . . ?
C01H C01L C01R C01W -177.2(12) . . . . ?
C01H C01L C01R C026 2(2) . . . . ?
C01H C01L C01Z O01E -2.0(19) . . . . ?
C01H C01L C01Z C021 175.5(12) . . . . ?
C01H C01S C022 C01U 0(2) . . . . ?
C01H C01X C020 C01U -3(2) . . . . ?
C01H C01X C020 C02J -178.7(14) . . . . ?
C01H C01X C029 C02C -178.4(14) . . . . ?
O01J C01S C022 C01U -178.4(14) . . . . ?
C01L C01H C01S O01J 1(2) . . . . ?
C01L C01H C01S C022 -177.3(13) . . . . ?
C01L C01H C01X C020 178.9(12) . . . . ?
C01L C01H C01X C029 -2(2) . . . . ?
C01L C01R C01W C01V 3(2) . . . . ?
C01L C01R C01W C02G -179.2(12) . . . . ?
C01L C01R C026 C02B 177.3(14) . . . . ?
C01L C01Z C021 C01V 0(2) . . . . ?
C01M N00X C01O C01P -0.7(17) . . . . ?
C01O N00X C01M C025 -0.5(16) . . . . ?
C01O C01P C01Q C01U 179.8(12) . . . . ?
C01O C01P C01Q C025 1.2(19) . . . . ?
C01P C01Q C01U C020 -54.6(19) . . . . ?
C01P C01Q C01U C022 123.6(15) . . . . ?
C01P C01Q C025 C01M -2.4(19) . . . . ?
C01Q C01U C020 C01X -177.8(12) . . . . ?
C01Q C01U C020 C02J -2(2) . . . . ?
C01Q C01U C022 C01S 179.1(12) . . . . ?
C01R C01L C01Z O01E -179.9(11) . . . . ?
C01R C01L C01Z C021 -2(2) . . . . ?
C01R C01W C02G C02F 1(2) . . . . ?
C01R C026 C02B C02F 2(3) . . . . ?
C01S C01H C01L C01R 86.1(18) . . . . ?
C01S C01H C01L C01Z -91.8(18) . . . . ?
C01S C01H C01X C020 0(2) . . . . ?
C01S C01H C01X C029 178.5(14) . . . . ?
C01S O01J C2 C8 -77(2) . . . . ?
C01S O01J C2 C1 176.8(18) . . . . ?
C01T N00M C01D C01F 0.5(14) . . . . ?
C01U C01Q C025 C01M 178.9(12) . . . . ?
C01U C020 C02J C02K -177.8(16) . . . . ?
C01V C01G C023 C01T 179.2(11) . . . . ?
C01V C01W C02G C02F 178.5(14) . . . . ?
C01W C01R C026 C02B -4(2) . . . . ?
C01W C01V C021 C01Z 4.1(19) . . . . ?
C01X C01H C01L C01R -93.0(15) . . . . ?
C01X C01H C01L C01Z 89.1(17) . . . . ?
C01X C01H C01S O01J -180.0(12) . . . . ?
C01X C01H C01S C022 2(2) . . . . ?
C01X C020 C02J C02K -2(2) . . . . ?
C01X C029 C02C C02K -4(3) . . . . ?
C01Y N00J C018 O00F -0.9(14) . . . . ?
C01Z O01E C02M C02Q 62(2) . . . . ?
C01Z C01L C01R C01W 1(2) . . . . ?
C01Z C01L C01R C026 179.8(13) . . . . ?
C020 C01U C022 C01S -3(2) . . . . ?
C020 C01X C029 C02C 0(2) . . . . ?
C020 C02J C02K C02C -2(3) . . . . ?
C021 C01V C01W C01R -5.5(19) . . . . ?
C021 C01V C01W C02G 177.0(13) . . . . ?
C022 C01U C020 C01X 4(2) . . . . ?
C022 C01U C020 C02J 180.0(14) . . . . ?
C023 C01G C01V C01W -121.1(14) . . . . ?
C023 C01G C01V C021 59.6(17) . . . . ?
C024 N014 C01K O00T 178.1(13) . . . . ?
C025 C01Q C01U C020 123.9(15) . . . . ?
C025 C01Q C01U C022 -57.9(18) . . . . ?
C026 C01R C01W C01V -175.9(13) . . . . ?
C026 C01R C01W C02G 2(2) . . . . ?
C026 C02B C02F C02G 0(2) . . . . ?
C029 C01X C020 C01U 178.6(13) . . . . ?
C029 C01X C020 C02J 2(2) . . . . ?
C029 C02C C02K C02J 5(3) . . . . ?
C02B C02F C02G C01W -2(2) . . . . ?
C02D N01B C01I O00K 1.1(19) . . . . ?
C02H N01B C01I O00K 178.1(12) . . . . ?
C02L N01N C02E O02I 0(3) . . . . ?
C02M O01E C01Z C01L -161.6(16) . . . . ?
C02M O01E C01Z C021 21(2) . . . . ?
C02N N01N C02E O02I 172.6(17) . . . . ?
C02O N014 C01K O00T 1(2) . . . . ?
C2 O01J C01S C01H -172.5(15) . . . . ?
C2 O01J C01S C022 6(2) . . . . ?
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 0.500 0.000 0.000 771.5 213.3 '4 C3H7NO,4 H2O'
2 0.500 0.500 0.500 771.5 213.3 '4 C3H7NO,4 H2O'
