#------------------------------------------------------------------------------
#$Date: 2019-11-02 07:54:00 +0200 (Sat, 02 Nov 2019) $
#$Revision: 221018 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/78/4127847.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_4127847
loop_
_publ_author_name
'Siegelman, Rebecca L.'
'Milner, Phillip J.'
'Forse, Alexander C.'
'Lee, Jung-Hoon'
'Colwell, Kristen A.'
'Neaton, Jeffrey B.'
'Reimer, Jeffrey A.'
'Weston, Simon C.'
'Long, Jeffrey R.'
_publ_section_title
;
 Water Enables Efficient CO₂ Capture from Natural Gas Flue
 Emissions in an Oxidation-Resistant Diamine-Appended Metal-Organic
 Framework.
;
_journal_issue                   33
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13171
_journal_page_last               13186
_journal_paper_doi               10.1021/jacs.9b05567
_journal_volume                  141
_journal_year                    2019
_chemical_formula_moiety         'C30.09 H36.96 N3.52 O6 Zn2'
_chemical_formula_sum            'C30.09 H36.96 N3.52 O6 Zn2'
_chemical_formula_weight         674.73
_chemical_name_common            Zn2(dobpdc)(2-ampd)1.76(C7H8)0.79
_space_group_crystal_system      trigonal
_space_group_IT_number           152
_space_group_name_Hall           'P 31 2"'
_space_group_name_H-M_alt        'P 31 2 1'
_symmetry_space_group_name_Hall  'P 31 2"'
_symmetry_space_group_name_H-M   'P 31 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     'dual space'
_atom_sites_solution_secondary   difmap
_audit_creation_date             2019-01-08
_audit_creation_method
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   21.4691(5)
_cell_length_b                   21.4691(5)
_cell_length_c                   6.8480(2)
_cell_measurement_reflns_used    9949
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.386
_cell_measurement_theta_min      2.247
_cell_volume                     2733.52(12)
_computing_cell_refinement       'SAINT V8.38A (Bruker-AXS, Madison WI, 2016)'
_computing_data_collection       'Bruker APEX3 Bruker-AXS, Madison WI'
_computing_data_reduction        'SAINT V8.38A (Bruker-AXS, Madison WI, 2016)'
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 7.39
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 with PHOTON II detector'
_diffrn_measurement_method       'φ and ω shutterless scans'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7288
_diffrn_reflns_av_R_equivalents  0.0743
_diffrn_reflns_av_unetI/netI     0.0342
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            53834
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.930
_diffrn_reflns_theta_max         30.396
_diffrn_reflns_theta_min         1.945
_diffrn_source
;
Advanced Light Source, station 12.2.1
;
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.451
_exptl_absorpt_correction_T_max  0.950
_exptl_absorpt_correction_T_min  0.885
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.1138 before and 0.0686 after correction.
The Ratio of minimum to maximum transmission is 0.9313.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.240
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1062
_exptl_crystal_size_max          0.072
_exptl_crystal_size_mid          0.036
_exptl_crystal_size_min          0.036
_refine_diff_density_max         0.555
_refine_diff_density_min         -0.593
_refine_diff_density_rms         0.082
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.49(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     197
_refine_ls_number_reflns         5134
_refine_ls_number_restraints     204
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0474
_refine_ls_R_factor_gt           0.0371
_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)+(0.0482P)²+1.8283P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0915
_refine_ls_wR_factor_ref         0.0973
_reflns_Friedel_coverage         0.863
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                4441
_reflns_number_total             5134
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja9b05567_si_002.cif
_cod_data_source_block           rls208s
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_secondary' value 'diffmap' was changed to
'difmap'.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_cell_volume        2733.52(15)
_cod_database_code               4127847
_shelx_shelxl_version_number     2016/6
_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   0.950
_shelx_estimated_absorpt_t_min   0.903
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.51(2)
 0.49(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H,H,H) groups, All N(H,H)
  groups, All N(H,H,H,H) groups
3. Restrained distances
 C18-C17
 1.5 with sigma of 0.02
 N1-C8B \\sim N1-C8A
 with sigma of 0.02
 C9A-C8A \\sim C9B-C8B
 with sigma of 0.02
 C9B-C13B \\sim C13B-C12B \\sim C12B-C11B \\sim C11B-C10B \\sim C9A-C13A \\sim
C13A-C12A \\sim C12A-
 C11A \\sim C11A-C10A
 with sigma of 0.02
 N2A-C9A \\sim N2B-C9B \\sim N2A-C10A \\sim N2B-C10B
 with sigma of 0.02
 C17-C16 \\sim C16-C15 \\sim C15-C14
 with sigma of 0.02
 C17-C15 \\sim C16-C14 \\sim C15-C15_$1 \\sim C14-C16_$1 \\sim C15_$1-C17
 with sigma of 0.02
 C17-C14 \\sim C16-C15_$1 \\sim C15-C16_$1
 with sigma of 0.02
4. Restrained planarity
 C14, C15, C15_$1, C16, C16_$1, C17, C18
 with sigma of 0.1
5. Uiso/Uaniso restraints and constraints
C14 \\sim C15 \\sim C16 \\sim C17 \\sim C18: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02
6. Rigid body (RIGU) restrains
 N1, N2A, C8A, C9A, C10A, C11A, C12A, C13A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N1, N2B, C8B, C9B, C10B, C11B, C12B, C13B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C14, C15, C16, C17, C18
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
7. Others
 Fixed Sof: H1AA(0.589) H1AB(0.589) H1BC(0.291) H1BD(0.291) N2A(0.589)
 H2AA(0.2945) H2AB(0.2945) C8A(0.589) H8AA(0.589) H8AB(0.589) C9A(0.589)
 H9A(0.589) C10A(0.589) H10A(0.589) H10B(0.589) C11A(0.589) H11A(0.589)
 H11B(0.589) C12A(0.589) H12B(0.589) H12A(0.589) C13A(0.589) H13A(0.589)
 H13B(0.589) N2B(0.291) H2BA(0.1455) H2BB(0.1455) C8B(0.291) H8BA(0.291)
 H8BB(0.291) C9B(0.291) H9B(0.291) C10B(0.291) H10C(0.291) H10D(0.291)
 C11B(0.291) H11C(0.291) H11D(0.291) C12B(0.291) H12C(0.291) H12D(0.291)
 C13B(0.291) H13D(0.291) H13C(0.291) C14(0.3935) H14(0.3935) C15(0.787)
 H15(0.787) C16(0.787) H16(0.787) C17(0.3935) C18(0.3935) H18A(0.3935)
 H18B(0.3935) H18C(0.3935) H18D(0.3935) H18E(0.3935) H18F(0.3935)
 Fixed U11: Zn1(0.015797) O1(0.025837) O2(0.019573) O3(0.030037) N1(0.02917)
 C1(0.016027) C2(0.022853) C3(0.02388) C4(0.026343) C5(0.026907) C6(0.02656)
 C7(0.02142)
 Fixed U12: Zn1(0.001057) O1(0.000514) O2(0.002794) O3(0.00295) N1(-0.014613)
 C1(-0.000947) C2(-0.001882) C3(0.000277) C4(-0.000167) C5(0.000762) C6(-
 0.000231) C7(-0.001051)
 Fixed U13: Zn1(0.000046) O1(-0.002587) O2(-0.000058) O3(0.000069)
 N1(0.004215) C1(0.001432) C2(0.002229) C3(-0.000069) C4(0.000797) C5(0.002823)
 C6(-0.000502) C7(0.000762)
 Fixed U22: Zn1(0.01467) O1(0.01163) O2(0.01364) O3(0.01495) N1(0.04711)
 C1(0.0168) C2(0.01752) C3(0.01396) C4(0.01879) C5(0.01796) C6(0.02188)
 C7(0.01354)
 Fixed U23: Zn1(-0.00058) O1(0.00054) O2(0.00024) O3(-0.00194) N1(0.00678)
 C1(0.00262) C2(-0.00076) C3(0.00056) C4(0.00104) C5(-0.00209) C6(-0.00253) C7(-
 0.00086)
 Fixed U33: Zn1(0.008) O1(0.0103) O2(0.0085) O3(0.0104) N1(0.02679)
 C1(0.00987) C2(0.00574) C3(0.01115) C4(0.00985) C5(0.01198) C6(0.01047)
 C7(0.00554)
8.a Ternary CH refined with riding coordinates:
 C9A(H9A), C9B(H9B)
8.b Secondary CH2 refined with riding coordinates:
 N1(H1AA,H1AB), N1(H1BC,H1BD), N2A(H2AA,H2AB), C8A(H8AA,H8AB), C10A(H10A,H10B),
  C11A(H11A,H11B), C12A(H12B,H12A), C13A(H13A,H13B), N2B(H2BA,H2BB), C8B(H8BA,
 H8BB), C10B(H10C,H10D), C11B(H11C,H11D), C12B(H12C,H12D), C13B(H13D,H13C)
8.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C6(H6), C14(H14), C15(H15), C16(H16)
8.d Disordered Me refined with riding coordinates:
 C18(H18A,H18B,H18C,H18D,H18E,H18F)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'
'y, x, -z'
'x-y, -y, -z+2/3'
'-x, -x+y, -z+1/3'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.60883(2) 0.27493(2) 0.85284(5) 0.013 Uani 1 1 d . . . . .
O1 O 0.66091(14) 0.24073(14) 0.0371(3) 0.016 Uani 1 1 d . . . . .
O2 O 0.64097(13) 0.28637(14) 0.3944(3) 0.014 Uani 1 1 d . . . . .
O3 O 0.59204(15) 0.20531(14) 0.6307(4) 0.018 Uani 1 1 d . . . . .
N1 N 0.5033(2) 0.2023(2) 0.9554(6) 0.034 Uani 1 1 d D U . . .
H1AA H 0.472430 0.207156 0.874065 0.041 Uiso 0.589 1 calc R . . A 1
H1AB H 0.496020 0.157236 0.935704 0.041 Uiso 0.589 1 calc R . . A 1
H1BC H 0.496222 0.158514 0.918602 0.041 Uiso 0.291 1 calc R . . B 2
H1BD H 0.508699 0.203747 1.087414 0.041 Uiso 0.291 1 calc R . . B 2
C1 C 0.62847(19) 0.1767(2) 0.1242(5) 0.014 Uani 1 1 d . . . . .
C2 C 0.6078(2) 0.1653(2) 0.3242(5) 0.015 Uani 1 1 d . . . . .
C3 C 0.5760(2) 0.09565(19) 0.3991(5) 0.016 Uani 1 1 d . . . . .
H3 H 0.561856 0.088510 0.532408 0.020 Uiso 1 1 calc R . . . .
C4 C 0.5640(2) 0.0368(2) 0.2909(5) 0.018 Uani 1 1 d . . . . .
C5 C 0.5844(2) 0.0482(2) 0.0928(5) 0.019 Uani 1 1 d . . . . .
H5 H 0.576732 0.008748 0.013242 0.023 Uiso 1 1 calc R . . . .
C6 C 0.6154(2) 0.1164(2) 0.0137(5) 0.020 Uani 1 1 d . . . . .
H6 H 0.628295 0.122619 -0.120500 0.024 Uiso 1 1 calc R . . . .
C7 C 0.61447(19) 0.22297(19) 0.4590(5) 0.014 Uani 1 1 d . . . . .
N2A N 0.3906(5) 0.2343(7) 1.0452(19) 0.072(3) Uani 0.589 1 d D U . C 1
H2AA H 0.401003 0.228003 0.920425 0.086 Uiso 0.2945 1 calc R . . C 1
H2AB H 0.421458 0.280765 1.079350 0.086 Uiso 0.2945 1 calc R . . C 1
C8A C 0.4793(4) 0.2034(4) 1.1524(9) 0.0261(15) Uani 0.589 1 d D U . C 1
H8AA H 0.511777 0.251281 1.209911 0.031 Uiso 0.589 1 calc R . . C 1
H8AB H 0.484059 0.167363 1.230975 0.031 Uiso 0.589 1 calc R . . C 1
C9A C 0.4018(5) 0.1882(6) 1.1704(16) 0.045(3) Uani 0.589 1 d D U . C 1
H9A H 0.368658 0.137449 1.128907 0.054 Uiso 0.589 1 calc R . . C 1
C10A C 0.3171(7) 0.2210(10) 1.053(3) 0.109(6) Uani 0.589 1 d D U . C 1
H10A H 0.283682 0.171758 1.005682 0.131 Uiso 0.589 1 calc R . . C 1
H10B H 0.312594 0.255303 0.965557 0.131 Uiso 0.589 1 calc R . . C 1
C11A C 0.2964(10) 0.2291(11) 1.255(3) 0.149(9) Uani 0.589 1 d D U . C 1
H11A H 0.324612 0.280353 1.293338 0.179 Uiso 0.589 1 calc R . . C 1
H11B H 0.244922 0.215116 1.255982 0.179 Uiso 0.589 1 calc R . . C 1
C12A C 0.3084(9) 0.1851(10) 1.400(3) 0.114(6) Uani 0.589 1 d D U . C 1
H12B H 0.272915 0.133620 1.380031 0.136 Uiso 0.589 1 calc R . . C 1
H12A H 0.301569 0.198573 1.533584 0.136 Uiso 0.589 1 calc R . . C 1
C13A C 0.3831(7) 0.1969(8) 1.3805(19) 0.082(4) Uani 0.589 1 d D U . C 1
H13A H 0.387927 0.162121 1.464975 0.098 Uiso 0.589 1 calc R . . C 1
H13B H 0.417958 0.245899 1.426796 0.098 Uiso 0.589 1 calc R . . C 1
N2B N 0.3662(14) 0.2347(13) 1.126(3) 0.068(6) Uani 0.291 1 d D U . C 2
H2BA H 0.326139 0.194746 1.082249 0.082 Uiso 0.1455 1 calc R . . C 2
H2BB H 0.377276 0.271035 1.039764 0.082 Uiso 0.1455 1 calc R . . C 2
C8B C 0.4387(6) 0.1957(8) 0.9323(18) 0.021(2) Uani 0.291 1 d D U . C 2
H8BA H 0.401704 0.145326 0.903597 0.026 Uiso 0.291 1 calc R . . C 2
H8BB H 0.439018 0.227213 0.826206 0.026 Uiso 0.291 1 calc R . . C 2
C9B C 0.4253(10) 0.2207(10) 1.139(2) 0.035(4) Uani 0.291 1 d D U . C 2
H9B H 0.469347 0.267459 1.170751 0.041 Uiso 0.291 1 calc R . . C 2
C10B C 0.3523(13) 0.2547(14) 1.319(3) 0.062(5) Uani 0.291 1 d D U . C 2
H10C H 0.391406 0.304278 1.347163 0.074 Uiso 0.291 1 calc R . . C 2
H10D H 0.307121 0.256365 1.310348 0.074 Uiso 0.291 1 calc R . . C 2
C11B C 0.3461(17) 0.2100(17) 1.487(4) 0.076(8) Uani 0.291 1 d D U . C 2
H11C H 0.299786 0.164150 1.482565 0.091 Uiso 0.291 1 calc R . . C 2
H11D H 0.347782 0.235181 1.610016 0.091 Uiso 0.291 1 calc R . . C 2
C12B C 0.4068(14) 0.1954(15) 1.482(3) 0.057(6) Uani 0.291 1 d D U . C 2
H12C H 0.451596 0.240310 1.515613 0.069 Uiso 0.291 1 calc R . . C 2
H12D H 0.398780 0.159529 1.584205 0.069 Uiso 0.291 1 calc R . . C 2
C13B C 0.4180(11) 0.1686(10) 1.293(2) 0.044(4) Uani 0.291 1 d D U . C 2
H13D H 0.376558 0.120443 1.264145 0.053 Uiso 0.291 1 calc R . . C 2
H13C H 0.462005 0.164712 1.298762 0.053 Uiso 0.291 1 calc R . . C 2
C14 C 0.4103(6) 0.000000 0.833333 0.108(5) Uani 0.787 2 d DS TU P . .
H14 H 0.454552 0.000000 0.833333 0.130 Uiso 0.787 2 calc RS T P . .
C15 C 0.3858(6) 0.0130(6) 0.6616(15) 0.125(4) Uani 0.787 1 d D U . . .
H15 H 0.412359 0.021524 0.544012 0.150 Uiso 0.787 1 calc R . . . .
C16 C 0.3218(7) 0.0133(7) 0.664(2) 0.149(5) Uani 0.787 1 d D U . . .
H16 H 0.303758 0.022683 0.547358 0.179 Uiso 0.787 1 calc R . . . .
C17 C 0.2847(6) 0.000000 0.833333 0.136(6) Uani 0.787 2 d DS TU P . .
C18 C 0.2178(9) 0.000000 0.833333 0.227(10) Uani 0.787 2 d DS TU P . .
H18A H 0.197467 -0.010321 0.965314 0.272 Uiso 0.3935 1 calc R . . . .
H18B H 0.226257 0.047258 0.791611 0.272 Uiso 0.3935 1 calc R . . . .
H18C H 0.184159 -0.036938 0.743075 0.272 Uiso 0.3935 1 calc R . . . .
H18D H 0.207788 0.010321 0.701352 0.272 Uiso 0.3935 1 calc R . . . .
H18E H 0.178998 -0.047258 0.875056 0.272 Uiso 0.3935 1 calc R . . . .
H18F H 0.221096 0.036938 0.923592 0.272 Uiso 0.3935 1 calc R . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0040 0.0020
'ANOMDisVal Program in PLATON Spek, A. L. J. Appl. Crystallogr. 2003, 36, 7-13'
H H 0.0000 0.0000
'ANOMDisVal Program in PLATON Spek, A. L. J. Appl. Crystallogr. 2003, 36, 7-13'
N N 0.0080 0.0040
'ANOMDisVal Program in PLATON Spek, A. L. J. Appl. Crystallogr. 2003, 36, 7-13'
O O 0.0130 0.0070
'ANOMDisVal Program in PLATON Spek, A. L. J. Appl. Crystallogr. 2003, 36, 7-13'
Zn Zn 0.2280 1.6720
'ANOMDisVal Program in PLATON Spek, A. L. J. Appl. Crystallogr. 2003, 36, 7-13'
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
Zn1 Zn1 Zn1 106.916(14) 3_664 2_655
O1 Zn1 Zn1 122.60(7) 3_665 2_655
O1 Zn1 Zn1 39.92(7) 3_665 3_664
O1 Zn1 Zn1 131.64(7) 1_556 3_664
O1 Zn1 Zn1 39.82(7) 1_556 2_655
O1 Zn1 O1 162.27(10) 3_665 1_556
O1 Zn1 O2 82.52(9) 3_665 3_665
O1 Zn1 O2 81.66(9) 1_556 3_665
O1 Zn1 O2 79.64(9) 3_665 2_655
O1 Zn1 O2 89.39(9) 1_556 2_655
O1 Zn1 N1 96.10(13) 1_556 .
O1 Zn1 N1 94.98(14) 3_665 .
O2 Zn1 Zn1 70.94(6) 2_655 2_655
O2 Zn1 Zn1 42.31(6) 2_655 3_664
O2 Zn1 Zn1 44.52(7) 3_665 2_655
O2 Zn1 Zn1 88.91(6) 3_665 3_664
O2 Zn1 O2 78.53(3) 3_665 2_655
O2 Zn1 N1 101.97(14) 3_665 .
O3 Zn1 Zn1 130.70(8) . 2_655
O3 Zn1 Zn1 84.01(7) . 3_664
O3 Zn1 O1 97.18(10) . 1_556
O3 Zn1 O1 96.89(10) . 3_665
O3 Zn1 O2 90.95(10) . 2_655
O3 Zn1 O2 169.41(11) . 3_665
O3 Zn1 N1 88.62(14) . .
N1 Zn1 Zn1 132.22(11) . 3_664
N1 Zn1 Zn1 113.31(11) . 2_655
N1 Zn1 O2 174.51(13) . 2_655
Zn1 O1 Zn1 100.26(11) 2_654 1_554
C1 O1 Zn1 122.3(2) . 2_654
C1 O1 Zn1 123.2(2) . 1_554
Zn1 O2 Zn1 93.16(9) 2_654 3_664
C7 O2 Zn1 135.3(2) . 3_664
C7 O2 Zn1 124.8(2) . 2_654
C7 O3 Zn1 125.3(2) . .
Zn1 N1 H1AA 106.4 . .
Zn1 N1 H1AB 106.4 . .
Zn1 N1 H1BC 103.4 . .
Zn1 N1 H1BD 103.4 . .
H1AA N1 H1AB 106.5 . .
H1BC N1 H1BD 105.2 . .
C8A N1 Zn1 123.5(4) . .
C8A N1 H1AA 106.4 . .
C8A N1 H1AB 106.4 . .
C8B N1 Zn1 135.2(7) . .
C8B N1 H1BC 103.4 . .
C8B N1 H1BD 103.4 . .
O1 C1 C2 124.5(3) . .
O1 C1 C6 118.1(3) . .
C6 C1 C2 117.4(3) . .
C1 C2 C7 124.1(3) . .
C3 C2 C1 118.8(3) . .
C3 C2 C7 117.0(3) . .
C2 C3 H3 118.2 . .
C4 C3 C2 123.7(3) . .
C4 C3 H3 118.2 . .
C3 C4 C4 121.5(4) . 5
C3 C4 C5 117.4(3) . .
C5 C4 C4 121.1(4) . 5
C4 C5 H5 119.8 . .
C6 C5 C4 120.4(3) . .
C6 C5 H5 119.8 . .
C1 C6 H6 118.8 . .
C5 C6 C1 122.4(3) . .
C5 C6 H6 118.8 . .
O2 C7 C2 118.7(3) . .
O3 C7 O2 123.5(3) . .
O3 C7 C2 117.8(3) . .
H2AA N2A H2AB 107.8 . .
C9A N2A H2AA 109.1 . .
C9A N2A H2AB 109.1 . .
C9A N2A C10A 112.7(11) . .
C10A N2A H2AA 109.1 . .
C10A N2A H2AB 109.1 . .
N1 C8A H8AA 108.4 . .
N1 C8A H8AB 108.4 . .
N1 C8A C9A 115.4(6) . .
H8AA C8A H8AB 107.5 . .
C9A C8A H8AA 108.4 . .
C9A C8A H8AB 108.4 . .
N2A C9A C8A 110.3(8) . .
N2A C9A H9A 108.3 . .
N2A C9A C13A 109.8(11) . .
C8A C9A H9A 108.3 . .
C13A C9A C8A 111.9(9) . .
C13A C9A H9A 108.3 . .
N2A C10A H10A 109.3 . .
N2A C10A H10B 109.3 . .
N2A C10A C11A 111.6(13) . .
H10A C10A H10B 108.0 . .
C11A C10A H10A 109.3 . .
C11A C10A H10B 109.3 . .
C10A C11A H11A 108.9 . .
C10A C11A H11B 108.9 . .
H11A C11A H11B 107.8 . .
C12A C11A C10A 113.2(14) . .
C12A C11A H11A 108.9 . .
C12A C11A H11B 108.9 . .
C11A C12A H12B 109.6 . .
C11A C12A H12A 109.6 . .
C11A C12A C13A 110.1(14) . .
H12B C12A H12A 108.2 . .
C13A C12A H12B 109.6 . .
C13A C12A H12A 109.6 . .
C9A C13A H13A 109.0 . .
C9A C13A H13B 109.0 . .
C12A C13A C9A 112.8(12) . .
C12A C13A H13A 109.0 . .
C12A C13A H13B 109.0 . .
H13A C13A H13B 107.8 . .
H2BA N2B H2BB 108.2 . .
C9B N2B H2BA 109.8 . .
C9B N2B H2BB 109.8 . .
C9B N2B C10B 109.5(19) . .
C10B N2B H2BA 109.8 . .
C10B N2B H2BB 109.8 . .
N1 C8B H8BA 111.3 . .
N1 C8B H8BB 111.3 . .
N1 C8B C9B 102.3(10) . .
H8BA C8B H8BB 109.2 . .
C9B C8B H8BA 111.3 . .
C9B C8B H8BB 111.3 . .
N2B C9B C8B 109.9(14) . .
N2B C9B H9B 107.0 . .
N2B C9B C13B 115.3(17) . .
C8B C9B H9B 107.0 . .
C13B C9B C8B 110.3(14) . .
C13B C9B H9B 107.0 . .
N2B C10B H10C 107.6 . .
N2B C10B H10D 107.6 . .
H10C C10B H10D 107.0 . .
C11B C10B N2B 119(2) . .
C11B C10B H10C 107.6 . .
C11B C10B H10D 107.6 . .
C10B C11B H11C 110.0 . .
C10B C11B H11D 110.0 . .
C10B C11B C12B 109(2) . .
H11C C11B H11D 108.4 . .
C12B C11B H11C 110.0 . .
C12B C11B H11D 110.0 . .
C11B C12B H12C 108.4 . .
C11B C12B H12D 108.4 . .
H12C C12B H12D 107.4 . .
C13B C12B C11B 116(2) . .
C13B C12B H12C 108.4 . .
C13B C12B H12D 108.4 . .
C9B C13B H13D 110.2 . .
C9B C13B H13C 110.2 . .
C12B C13B C9B 107.7(17) . .
C12B C13B H13D 110.2 . .
C12B C13B H13C 110.2 . .
H13D C13B H13C 108.5 . .
C15 C14 H14 119.0 . .
C15 C14 H14 119.0 5_556 .
C15 C14 C15 122.0(10) . 5_556
C14 C15 H15 120.8 . .
C14 C15 C16 118.5(9) . .
C16 C15 H15 120.8 . .
C15 C16 H16 120.3 . .
C17 C16 C15 119.3(10) . .
C17 C16 H16 120.3 . .
C16 C17 C16 122.4(10) . 5_556
C16 C17 C18 118.8(5) . .
C16 C17 C18 118.8(5) 5_556 .
C17 C18 H18A 109.5 . .
C17 C18 H18B 109.5 . .
C17 C18 H18C 109.5 . .
C17 C18 H18D 109.5 . .
C17 C18 H18E 109.5 . .
C17 C18 H18F 109.5 . .
H18A C18 H18B 109.5 . .
H18A C18 H18C 109.5 . .
H18A C18 H18D 141.1 . .
H18A C18 H18E 56.3 . .
H18A C18 H18F 56.3 . .
H18B C18 H18C 109.5 . .
H18B C18 H18D 56.3 . .
H18B C18 H18E 141.1 . .
H18B C18 H18F 56.3 . .
H18C C18 H18D 56.3 . .
H18C C18 H18E 56.3 . .
H18C C18 H18F 141.1 . .
H18D C18 H18E 109.5 . .
H18D C18 H18F 109.5 . .
H18E C18 H18F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 Zn1 3.1434(5) 3_664
Zn1 Zn1 3.1434(5) 2_655
Zn1 O1 2.046(3) 3_665
Zn1 O1 2.050(3) 1_556
Zn1 O2 2.208(3) 2_655
Zn1 O2 2.119(2) 3_665
Zn1 O3 2.035(3) .
Zn1 N1 2.128(4) .
O1 C1 1.331(4) .
O2 C7 1.264(4) .
O3 C7 1.255(4) .
N1 H1AA 0.9100 .
N1 H1AB 0.9100 .
N1 H1BC 0.9100 .
N1 H1BD 0.9100 .
N1 C8A 1.448(7) .
N1 C8B 1.331(12) .
C1 C2 1.422(5) .
C1 C6 1.403(5) .
C2 C3 1.395(5) .
C2 C7 1.492(5) .
C3 H3 0.9500 .
C3 C4 1.374(5) .
C4 C4 1.485(7) 5
C4 C5 1.408(5) .
C5 H5 0.9500 .
C5 C6 1.380(5) .
C6 H6 0.9500 .
N2A H2AA 0.9100 .
N2A H2AB 0.9100 .
N2A C9A 1.416(12) .
N2A C10A 1.460(13) .
C8A H8AA 0.9900 .
C8A H8AB 0.9900 .
C8A C9A 1.532(11) .
C9A H9A 1.0000 .
C9A C13A 1.529(12) .
C10A H10A 0.9900 .
C10A H10B 0.9900 .
C10A C11A 1.487(17) .
C11A H11A 0.9900 .
C11A H11B 0.9900 .
C11A C12A 1.481(17) .
C12A H12B 0.9900 .
C12A H12A 0.9900 .
C12A C13A 1.500(16) .
C13A H13A 0.9900 .
C13A H13B 0.9900 .
N2B H2BA 0.9100 .
N2B H2BB 0.9100 .
N2B C9B 1.45(2) .
N2B C10B 1.47(2) .
C8B H8BA 0.9900 .
C8B H8BB 0.9900 .
C8B C9B 1.591(18) .
C9B H9B 1.0000 .
C9B C13B 1.488(17) .
C10B H10C 0.9900 .
C10B H10D 0.9900 .
C10B C11B 1.464(19) .
C11B H11C 0.9900 .
C11B H11D 0.9900 .
C11B C12B 1.49(2) .
C12B H12C 0.9900 .
C12B H12D 0.9900 .
C12B C13B 1.482(18) .
C13B H13D 0.9900 .
C13B H13C 0.9900 .
C14 H14 0.9500 .
C14 C15 1.373(11) .
C14 C15 1.373(11) 5_556
C15 H15 0.9500 .
C15 C16 1.378(14) .
C16 H16 0.9500 .
C16 C17 1.355(14) .
C17 C18 1.436(19) .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C18 H18D 0.9800 .
C18 H18E 0.9800 .
C18 H18F 0.9800 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
N1 H1AA N2A 0.91 2.41 2.890(10) 112.9
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_4
Zn1 O1 C1 C2 28.0(5) 2_654 .
Zn1 O1 C1 C2 -103.8(4) 1_554 .
Zn1 O1 C1 C6 -150.2(3) 2_654 .
Zn1 O1 C1 C6 78.0(4) 1_554 .
Zn1 O2 C7 O3 145.8(3) 2_654 .
Zn1 O2 C7 O3 3.0(6) 3_664 .
Zn1 O2 C7 C2 -35.6(4) 2_654 .
Zn1 O2 C7 C2 -178.4(2) 3_664 .
Zn1 O3 C7 O2 -11.5(5) . .
Zn1 O3 C7 C2 169.9(2) . .
Zn1 N1 C8A C9A 141.7(6) . .
Zn1 N1 C8B C9B -107.1(11) . .
O1 C1 C2 C3 -178.1(3) . .
O1 C1 C2 C7 5.0(6) . .
O1 C1 C6 C5 177.7(4) . .
N1 C8A C9A N2A -52.6(12) . .
N1 C8A C9A C13A -175.1(9) . .
N1 C8B C9B N2B 165.3(16) . .
N1 C8B C9B C13B -66.5(16) . .
C1 C2 C3 C4 0.7(6) . .
C1 C2 C7 O2 -0.9(5) . .
C1 C2 C7 O3 177.7(3) . .
C2 C1 C6 C5 -0.6(6) . .
C2 C3 C4 C4 -177.5(3) . 5
C2 C3 C4 C5 -0.8(6) . .
C3 C2 C7 O2 -177.8(3) . .
C3 C2 C7 O3 0.8(5) . .
C3 C4 C5 C6 0.3(6) . .
C4 C4 C5 C6 176.9(3) 5 .
C4 C5 C6 C1 0.5(7) . .
C6 C1 C2 C3 0.1(5) . .
C6 C1 C2 C7 -176.8(4) . .
C7 C2 C3 C4 177.8(4) . .
N2A C9A C13A C12A 54.9(17) . .
N2A C10A C11A C12A -53(2) . .
C8A C9A C13A C12A 177.7(12) . .
C9A N2A C10A C11A 57.7(19) . .
C10A N2A C9A C8A 178.7(12) . .
C10A N2A C9A C13A -57.6(16) . .
C10A C11A C12A C13A 50(2) . .
C11A C12A C13A C9A -51(2) . .
N2B C9B C13B C12B -56(2) . .
N2B C10B C11B C12B 47(3) . .
C8B C9B C13B C12B 179.1(16) . .
C9B N2B C10B C11B -49(3) . .
C10B N2B C9B C8B 177.6(17) . .
C10B N2B C9B C13B 52(3) . .
C10B C11B C12B C13B -50(3) . .
C11B C12B C13B C9B 55(3) . .
C14 C15 C16 C17 -0.8(17) . .
C15 C14 C15 C16 0.4(9) 5_556 .
C15 C16 C17 C16 0.4(9) . 5_556
C15 C16 C17 C18 -179.6(9) . .
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.51(2)
2 0.49(2)
