#------------------------------------------------------------------------------
#$Date: 2019-06-07 11:26:34 +0300 (Fri, 07 Jun 2019) $
#$Revision: 215749 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/12/1551270.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_1551270
loop_
_publ_author_name
'Alexandros P. Katsoulidis'
'Dmytro Antypov'
'George F. S. Whitehead'
'Elliot J. Carrington'
'Dave J. Adams'
'Neil G. Berry'
'George R. Darling'
'Matthew S. Dyer'
'Matthew J. Rosseinsky'
_publ_section_title
;
 Chemical control of structure and guest uptake by a conformationally
 mobile porous material
;
_journal_name_full               Nature
_journal_page_first              213
_journal_page_last               217
_journal_paper_doi               10.1038/s41586-018-0820-9
_journal_volume                  565
_journal_year                    2019
_chemical_absolute_configuration rmad
_chemical_formula_moiety         'C10 H13 N5 O4 Zn, C3 H7 N O, 3(H2 O)'
_chemical_formula_sum            'C13 H26 N6 O8 Zn'
_chemical_formula_weight         459.77
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                90
_cell_angle_beta                 106.106(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.6861(4)
_cell_length_b                   8.9799(3)
_cell_length_c                   11.4935(6)
_cell_measurement_reflns_used    10643
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.4120
_cell_measurement_theta_min      1.8230
_cell_volume                     960.47(8)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega -110.00   15.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.0000  -68.0000    0.0000 125
#__ type_ start__ end____ width___ exp.time_
  2 omega -110.00   15.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.0000  -68.0000   60.0000 125
#__ type_ start__ end____ width___ exp.time_
  3 omega -110.00   15.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.0000  -68.0000  120.0000 125
#__ type_ start__ end____ width___ exp.time_
  4 omega -110.00   15.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.0000  -68.0000  180.0000 125
#__ type_ start__ end____ width___ exp.time_
  5 omega -110.00   15.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.0000  -68.0000  240.0000 125
#__ type_ start__ end____ width___ exp.time_
  6 omega -110.00   15.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.0000  -68.0000  300.0000 125
#__ type_ start__ end____ width___ exp.time_
  7 omega -110.00   15.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.0000    0.0000    0.0000 125
#__ type_ start__ end____ width___ exp.time_
  8 omega -110.00   15.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.0000    0.0000  180.0000 125
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0146807000
_diffrn_orient_matrix_UB_12      0.0077271000
_diffrn_orient_matrix_UB_13      -0.0637262000
_diffrn_orient_matrix_UB_21      0.0689711000
_diffrn_orient_matrix_UB_22      -0.0289031000
_diffrn_orient_matrix_UB_23      0.0028074000
_diffrn_orient_matrix_UB_31      -0.0288311000
_diffrn_orient_matrix_UB_32      -0.0730819000
_diffrn_orient_matrix_UB_33      -0.0079074000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0575
_diffrn_reflns_av_unetI/netI     0.0470
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            19470
_diffrn_reflns_point_group_measured_fraction_full 0.964
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.361
_diffrn_reflns_theta_min         1.844
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.333
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89062
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.590
_exptl_crystal_description       irregular
_exptl_crystal_F_000             480
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.154
_refine_diff_density_min         -0.590
_refine_diff_density_rms         0.085
_refine_ls_abs_structure_details
;
 Flack x determined using 1290 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.001(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         3768
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0509
_refine_ls_R_factor_gt           0.0417
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0565P)²+0.6810P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0958
_refine_ls_wR_factor_ref         0.1010
_reflns_Friedel_coverage         0.800
_reflns_Friedel_fraction_full    0.922
_reflns_Friedel_fraction_max     0.915
_reflns_number_gt                3346
_reflns_number_total             3768
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            1000007.cif
_cod_data_source_block           PCOD1000007
_cod_original_cell_volume        960.47(7)
_cod_database_code               1551270
_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.
;
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.30
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2.a Free rotating group:
 O008(H00T,H00U), O009(H00V,H00W), O00E(H00X,H00Y)
2.b Ternary CH refined with riding coordinates:
 C00N(H00N)
2.c Secondary CH2 refined with riding coordinates:
 N00A(H00A,H00B), C00K(H00C,H00E), C00L(H00G,H00H), C00O(H00J,H00K)
2.d Aromatic/amide H refined with riding coordinates:
 N006(H006), N00D(H00D), C00F(H00F), C00I(H00I), C00P(H00P)
2.e Idealised Me refined as rotating group:
 C00R(H00L,H00M,H00O), C00S(H00Q,H00R,H00S)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -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 1.20222(5) 0.40833(7) 1.07537(5) 0.01624(17) Uani 1 1 d . . . . .
O002 O 0.3460(4) 0.3474(5) 0.9947(4) 0.0212(9) Uani 1 1 d . . . . .
O003 O 0.4295(5) 0.1761(5) 0.7262(4) 0.0282(10) Uani 1 1 d . . . . .
O004 O 0.3861(5) 0.5860(5) 0.4746(4) 0.0283(10) Uani 1 1 d . . . . .
O005 O 0.3590(4) 0.1140(5) 1.0634(4) 0.0262(10) Uani 1 1 d . . . . .
N006 N 0.5537(5) 0.3119(5) 0.8855(4) 0.0177(10) Uani 1 1 d . . . . .
H006 H 0.6036 0.3933 0.9105 0.021 Uiso 1 1 calc R . . . .
O007 O 0.9429(5) 0.0707(6) 0.6957(5) 0.0397(12) Uani 1 1 d . . . . .
O008 O 0.7689(6) 0.2814(6) 0.4110(5) 0.0411(13) Uani 1 1 d . . . . .
H00T H 0.7863 0.3589 0.4583 0.062 Uiso 1 1 d G . . . .
H00U H 0.7290 0.2123 0.4437 0.062 Uiso 1 1 d G . . . .
O009 O 0.7408(5) 0.5703(6) 0.4947(5) 0.0374(12) Uani 1 1 d . . . . .
H00V H 0.8008 0.6328 0.5400 0.056 Uiso 1 1 d G . . . .
H00W H 0.6900 0.5911 0.4214 0.056 Uiso 1 1 d G . . . .
N00A N 0.3118(5) 0.4759(6) 0.2454(5) 0.0235(11) Uani 1 1 d . . . . .
H00A H 0.3817 0.5388 0.2362 0.028 Uiso 1 1 calc R . . . .
H00B H 0.2494 0.5322 0.2730 0.028 Uiso 1 1 calc R . . . .
N00B N 0.8710(5) 0.1014(6) 1.0081(5) 0.0175(10) Uani 1 1 d . . . . .
N00C N 1.0358(5) 0.2800(5) 1.0712(4) 0.0177(10) Uani 1 1 d . . . . .
N00D N 0.4749(5) 0.3691(5) 0.5625(5) 0.0254(13) Uani 1 1 d . . . . .
H00D H 0.4998 0.2774 0.5505 0.030 Uiso 1 1 calc R . . . .
O00E O 0.0555(6) 0.2859(7) 0.4139(5) 0.0471(14) Uani 1 1 d . . . . .
H00X H -0.0313 0.2846 0.4215 0.071 Uiso 1 1 d G . . . .
H00Y H 0.0709 0.3706 0.3828 0.071 Uiso 1 1 d G . . . .
C00F C 0.9134(6) 0.3176(6) 1.1043(5) 0.0153(11) Uani 1 1 d . . . . .
H00F H 0.9013 0.4049 1.1471 0.018 Uiso 1 1 calc R . . . .
N00G N 1.0049(6) 0.3144(7) 0.7099(5) 0.0324(14) Uani 1 1 d . . . . .
C00H C 0.4152(6) 0.4534(7) 0.4673(6) 0.0265(16) Uani 1 1 d . . . . .
C00I C 1.0052(8) 0.1502(9) 1.0139(8) 0.0202(14) Uani 1 1 d . . . . .
H00I H 1.0704 0.0974 0.9806 0.024 Uiso 1 1 calc R . . . .
C00J C 0.4023(6) 0.2181(6) 1.0128(5) 0.0174(12) Uani 1 1 d . . . . .
C00K C 0.6675(6) 0.2040(7) 1.0873(6) 0.0197(12) Uani 1 1 d . . . . .
H00C H 0.6567 0.2921 1.1359 0.024 Uiso 1 1 calc R . . . .
H00E H 0.6625 0.1143 1.1361 0.024 Uiso 1 1 calc R . . . .
C00L C 0.5007(6) 0.4222(10) 0.6857(5) 0.0247(13) Uani 1 1 d . . . . .
H00G H 0.4283 0.4987 0.6894 0.030 Uiso 1 1 calc R . . . .
H00H H 0.5971 0.4685 0.7128 0.030 Uiso 1 1 calc R . . . .
C00M C 0.8136(6) 0.2096(6) 1.0657(5) 0.0152(11) Uani 1 1 d . . . . .
C00N C 0.5401(6) 0.2004(7) 0.9718(6) 0.0178(12) Uani 1 1 d . . . . .
H00N H 0.5379 0.1003 0.9332 0.021 Uiso 1 1 calc R . . . .
C00O C 0.3808(7) 0.3754(7) 0.3439(6) 0.0287(17) Uani 1 1 d . . . . .
H00J H 0.4709 0.3368 0.3304 0.034 Uiso 1 1 calc R . . . .
H00K H 0.3166 0.2897 0.3440 0.034 Uiso 1 1 calc R . . . .
C00P C 1.0245(7) 0.1724(8) 0.6890(7) 0.0330(16) Uani 1 1 d . . . . .
H00P H 1.1091 0.1471 0.6669 0.040 Uiso 1 1 calc R . . . .
C00Q C 0.4914(6) 0.2921(7) 0.7692(6) 0.0197(12) Uani 1 1 d . . . . .
C00R C 0.8758(7) 0.3618(9) 0.7427(7) 0.0376(18) Uani 1 1 d . . . . .
H00L H 0.7903 0.3225 0.6835 0.056 Uiso 1 1 calc GR . . . .
H00M H 0.8713 0.4708 0.7432 0.056 Uiso 1 1 calc GR . . . .
H00O H 0.8794 0.3237 0.8234 0.056 Uiso 1 1 calc GR . . . .
C00S C 1.1022(8) 0.4292(11) 0.6913(7) 0.046(2) Uani 1 1 d . . . . .
H00Q H 1.1865 0.3826 0.6752 0.068 Uiso 1 1 calc GR . . . .
H00R H 1.1329 0.4913 0.7640 0.068 Uiso 1 1 calc GR . . . .
H00S H 1.0529 0.4913 0.6221 0.068 Uiso 1 1 calc GR . . . .
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
O002 Zn01 N00A 106.7(2) 1_655 1_656
O002 Zn01 N00B 102.64(18) 1_655 2_757
O002 Zn01 N00C 120.70(19) 1_655 .
N00B Zn01 N00A 102.8(2) 2_757 1_656
N00C Zn01 N00A 113.7(2) . 1_656
N00C Zn01 N00B 108.31(19) . 2_757
C00J O002 Zn01 120.5(4) . 1_455
C00N N006 H006 119.9 . .
C00Q N006 H006 119.9 . .
C00Q N006 C00N 120.1(5) . .
H00T O008 H00U 109.5 . .
H00V O009 H00W 123.1 . .
Zn01 N00A H00A 106.2 1_454 .
Zn01 N00A H00B 106.2 1_454 .
H00A N00A H00B 106.4 . .
C00O N00A Zn01 124.4(4) . 1_454
C00O N00A H00A 106.2 . .
C00O N00A H00B 106.2 . .
C00I N00B Zn01 120.5(5) . 2_747
C00I N00B C00M 104.9(5) . .
C00M N00B Zn01 134.5(4) . 2_747
C00F N00C Zn01 127.5(4) . .
C00I N00C Zn01 126.3(4) . .
C00I N00C C00F 105.0(5) . .
C00H N00D H00D 118.7 . .
C00H N00D C00L 122.5(6) . .
C00L N00D H00D 118.7 . .
H00X O00E H00Y 109.5 . .
N00C C00F H00F 125.5 . .
C00M C00F N00C 108.9(5) . .
C00M C00F H00F 125.5 . .
C00P N00G C00R 120.2(6) . .
C00P N00G C00S 121.7(6) . .
C00S N00G C00R 117.8(6) . .
O004 C00H N00D 123.4(6) . .
O004 C00H C00O 120.6(6) . .
N00D C00H C00O 115.9(6) . .
N00B C00I H00I 123.6 . .
N00C C00I N00B 112.7(6) . .
N00C C00I H00I 123.6 . .
O002 C00J C00N 114.3(5) . .
O005 C00J O002 125.5(5) . .
O005 C00J C00N 120.1(5) . .
H00C C00K H00E 107.5 . .
C00M C00K H00C 108.5 . .
C00M C00K H00E 108.5 . .
C00M C00K C00N 115.0(5) . .
C00N C00K H00C 108.5 . .
C00N C00K H00E 108.5 . .
N00D C00L H00G 109.7 . .
N00D C00L H00H 109.7 . .
N00D C00L C00Q 109.7(6) . .
H00G C00L H00H 108.2 . .
C00Q C00L H00G 109.7 . .
C00Q C00L H00H 109.7 . .
N00B C00M C00K 125.4(5) . .
C00F C00M N00B 108.4(5) . .
C00F C00M C00K 126.1(5) . .
N006 C00N C00J 113.0(5) . .
N006 C00N C00K 112.0(5) . .
N006 C00N H00N 108.3 . .
C00J C00N H00N 108.3 . .
C00K C00N C00J 106.8(5) . .
C00K C00N H00N 108.3 . .
N00A C00O C00H 111.8(5) . .
N00A C00O H00J 109.3 . .
N00A C00O H00K 109.3 . .
C00H C00O H00J 109.3 . .
C00H C00O H00K 109.3 . .
H00J C00O H00K 107.9 . .
O007 C00P N00G 125.5(6) . .
O007 C00P H00P 117.3 . .
N00G C00P H00P 117.3 . .
O003 C00Q N006 123.7(6) . .
O003 C00Q C00L 120.0(6) . .
N006 C00Q C00L 116.3(5) . .
N00G C00R H00L 109.5 . .
N00G C00R H00M 109.5 . .
N00G C00R H00O 109.5 . .
H00L C00R H00M 109.5 . .
H00L C00R H00O 109.5 . .
H00M C00R H00O 109.5 . .
N00G C00S H00Q 109.5 . .
N00G C00S H00R 109.5 . .
N00G C00S H00S 109.5 . .
H00Q C00S H00R 109.5 . .
H00Q C00S H00S 109.5 . .
H00R C00S H00S 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn01 O002 1.953(4) 1_655
Zn01 N00A 2.041(5) 1_656
Zn01 N00B 2.012(5) 2_757
Zn01 N00C 1.971(5) .
O002 Zn01 1.953(4) 1_455
O002 C00J 1.275(7) .
O003 C00Q 1.234(8) .
O004 C00H 1.232(8) .
O005 C00J 1.234(7) .
N006 H006 0.8800 .
N006 C00N 1.441(8) .
N006 C00Q 1.317(8) .
O007 C00P 1.224(8) .
O008 H00T 0.8704 .
O008 H00U 0.8697 .
O009 H00V 0.8696 .
O009 H00W 0.8700 .
N00A Zn01 2.041(5) 1_454
N00A H00A 0.9100 .
N00A H00B 0.9100 .
N00A C00O 1.456(8) .
N00B Zn01 2.012(5) 2_747
N00B C00I 1.356(9) .
N00B C00M 1.378(7) .
N00C C00F 1.384(7) .
N00C C00I 1.332(10) .
N00D H00D 0.8800 .
N00D C00H 1.324(8) .
N00D C00L 1.449(8) .
O00E H00X 0.8701 .
O00E H00Y 0.8699 .
C00F H00F 0.9500 .
C00F C00M 1.354(8) .
N00G C00P 1.321(9) .
N00G C00R 1.466(8) .
N00G C00S 1.453(10) .
C00H C00O 1.532(9) .
C00I H00I 0.9500 .
C00J C00N 1.542(7) .
C00K H00C 0.9900 .
C00K H00E 0.9900 .
C00K C00M 1.504(7) .
C00K C00N 1.542(8) .
C00L H00G 0.9900 .
C00L H00H 0.9900 .
C00L C00Q 1.530(9) .
C00N H00N 1.0000 .
C00O H00J 0.9900 .
C00O H00K 0.9900 .
C00P H00P 0.9500 .
C00R H00L 0.9800 .
C00R H00M 0.9800 .
C00R H00O 0.9800 .
C00S H00Q 0.9800 .
C00S H00R 0.9800 .
C00S H00S 0.9800 .
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
Zn01 O002 C00J O005 12.2(9) 1_455 . . .
Zn01 O002 C00J C00N -164.4(4) 1_455 . . .
Zn01 N00A C00O C00H -163.3(4) 1_454 . . .
Zn01 N00B C00I N00C 179.5(4) 2_747 . . .
Zn01 N00B C00M C00F -179.4(4) 2_747 . . .
Zn01 N00B C00M C00K 3.5(9) 2_747 . . .
Zn01 N00C C00F C00M 167.9(4) . . . .
Zn01 N00C C00I N00B -168.3(4) . . . .
O002 C00J C00N N006 -19.9(7) . . . .
O002 C00J C00N C00K 103.7(6) . . . .
O004 C00H C00O N00A -0.8(8) . . . .
O005 C00J C00N N006 163.3(5) . . . .
O005 C00J C00N C00K -73.2(7) . . . .
N00C C00F C00M N00B 0.3(7) . . . .
N00C C00F C00M C00K 177.4(5) . . . .
N00D C00H C00O N00A 178.3(5) . . . .
N00D C00L C00Q O003 -19.1(7) . . . .
N00D C00L C00Q N006 160.1(5) . . . .
C00F N00C C00I N00B -0.1(8) . . . .
C00H N00D C00L C00Q 149.7(5) . . . .
C00I N00B C00M C00F -0.4(7) . . . .
C00I N00B C00M C00K -177.5(6) . . . .
C00I N00C C00F C00M -0.1(7) . . . .
C00L N00D C00H O004 5.3(9) . . . .
C00L N00D C00H C00O -173.7(5) . . . .
C00M N00B C00I N00C 0.3(8) . . . .
C00M C00K C00N N006 -47.7(7) . . . .
C00M C00K C00N C00J -171.9(5) . . . .
C00N N006 C00Q O003 -6.0(8) . . . .
C00N N006 C00Q C00L 174.8(5) . . . .
C00N C00K C00M N00B -62.5(8) . . . .
C00N C00K C00M C00F 120.9(7) . . . .
C00Q N006 C00N C00J -85.4(6) . . . .
C00Q N006 C00N C00K 153.9(5) . . . .
C00R N00G C00P O007 -0.9(11) . . . .
C00S N00G C00P O007 -175.4(7) . . . .
