#------------------------------------------------------------------------------
#$Date: 2017-09-15 02:02:34 +0300 (Fri, 15 Sep 2017) $
#$Revision: 200895 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/64/4126403.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_4126403
loop_
_publ_author_name
'Milner, Phillip J.'
'Siegelman, Rebecca L.'
'Forse, Alexander C.'
'Gonzalez, Miguel I.'
'Runčevski, Tomče'
'Martell, Jeffrey D.'
'Reimer, Jeffrey A.'
'Long, Jeffrey R.'
_publ_section_title
;
 A Diaminopropane-Appended Metal--Organic Framework Enabling Efficient CO2
 Capture from Coal Flue Gas via a Mixed Adsorption Mechanism
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.7b07612
_journal_year                    2017
_chemical_formula_moiety         '0.33(C65.74 H80.45 N10.4 O23.86 Zn6)'
_chemical_formula_sum            'C21.91 H26.82 N3.47 O7.95 Zn2'
_chemical_formula_weight         596.77
_chemical_name_common            Zn2(dobpdc)(dmen)0.976(dmen-CO2)0.758
_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     'intrinsic phasing'
_atom_sites_solution_secondary   difmap
_audit_creation_date             2017-05-15
_audit_creation_method
;
Olex2 1.2
(compiled Mar 28 2017 19:26:29 for OlexSys, GUI svn.r5337)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   21.3008(9)
_cell_length_b                   21.3008(9)
_cell_length_c                   6.8770(3)
_cell_measurement_reflns_used    9696
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      35.894
_cell_measurement_theta_min      3.186
_cell_volume                     2702.2(2)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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 10.42
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker D8 with PHOTON 100 detector'
_diffrn_measurement_method       'φ and ω shutterless scans'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7749
_diffrn_reflns_av_R_equivalents  0.0778
_diffrn_reflns_av_unetI/netI     0.0460
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            40910
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        27.706
_diffrn_reflns_theta_max         33.600
_diffrn_reflns_theta_min         2.085
_diffrn_source
;
Advanced Light Source, station 11.3.1
;
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.725
_exptl_absorpt_correction_T_max  0.887
_exptl_absorpt_correction_T_min  0.5886
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/2 (Bruker,2014) was used for absorption correction.
wR2(int) was 0.1400 before and 0.0848 after correction.
The Ratio of minimum to maximum transmission is 0.6628.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.100
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             919
_exptl_crystal_size_max          0.179
_exptl_crystal_size_mid          0.071
_exptl_crystal_size_min          0.071
_refine_diff_density_max         1.571
_refine_diff_density_min         -2.196
_refine_diff_density_rms         0.159
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.47(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.215
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     240
_refine_ls_number_reflns         5513
_refine_ls_number_restraints     181
_refine_ls_restrained_S_all      1.207
_refine_ls_R_factor_all          0.0750
_refine_ls_R_factor_gt           0.0728
_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)+(0.0434P)²+15.4066P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1762
_refine_ls_wR_factor_ref         0.1775
_reflns_Friedel_coverage         0.865
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                5333
_reflns_number_total             5513
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja7b07612_si_004.cif
_cod_data_source_block           rls132s
_cod_original_cell_volume        2702.2(3)
_cod_database_code               4126403
_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   0.887
_shelx_estimated_absorpt_t_min   0.748
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.53(3)
 0.47(3)
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)
  groups, All N(H,H) groups, All N(H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 N2A-C10A
 1.47 with sigma of 0.02
 C10B-C11B \\sim C10B-C9B \\sim C10B-C12B
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
O4 \\sim O5 \\sim N1A \\sim N2A \\sim C8 \\sim C9A \\sim C10A \\sim C11A \\sim
C12A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
N1B \\sim N2B \\sim C9B \\sim C10B \\sim C11B \\sim C12B: within 2A with sigma
of 0.01 and sigma for terminal atoms of 0.02
O4 \\sim N1B: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 O4, O5, N1A, N2A, C8, C9A, C10A, C11A, C12A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N1B, N2B, C9B, C10B, C11B, C12B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Fixed Sof: O4(0.488) O5(0.488) N1A(0.488) H1A(0.488) N2A(0.488) H2AA(0.488)
 H2AB(0.488) H2AC(0.488) C8(0.488) C9A(0.488) H9AA(0.488) H9AB(0.488)
 C10A(0.488) C11A(0.488) H11A(0.488) H11B(0.488) H11C(0.488) C12A(0.488)
 H12A(0.488) H12B(0.488) H12C(0.488) N1B(0.379) H1BA(0.379) H1BB(0.379)
 N2B(0.379) H2BA(0.253) H2BB(0.253) H2BC(0.253) C9B(0.379) H9BA(0.379)
 H9BB(0.379) C10B(0.379) C11B(0.379) H11D(0.19) H11E(0.19) H11F(0.19)
 H11G(0.19) H11H(0.19) H11I(0.19) C12B(0.379) H12D(0.379) H12E(0.379)
 H12F(0.379)
7.a Secondary CH2 refined with riding coordinates:
 C9A(H9AA,H9AB), N1B(H1BA,H1BB), C9B(H9BA,H9BB)
7.b Me refined with riding coordinates:
 N2B(H2BA,H2BB,H2BC)
7.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C6(H6), N1A(H1A)
7.d Disordered Me refined with riding coordinates:
 C11B(H11D,H11E,H11F,H11G,H11H,H11I)
7.e Idealised Me refined as rotating group:
 N2A(H2AA,H2AB,H2AC), C11A(H11A,H11B,H11C), C12A(H12A,H12B,H12C), C12B(H12D,
 H12E,H12F)
;
_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 0.61295(4) 0.27226(4) 0.85883(10) 0.01188(18) Uani 1 1 d . . . . .
O1 O 0.6706(3) 0.2441(3) 0.0451(6) 0.0141(10) Uani 1 1 d . . . . .
O2 O 0.6438(3) 0.2860(3) 0.3987(6) 0.0140(9) Uani 1 1 d . . . . .
O3 O 0.6022(4) 0.2048(3) 0.6366(7) 0.0226(12) Uani 1 1 d . . . . .
C1 C 0.6406(4) 0.1798(4) 0.1325(9) 0.0165(13) Uani 1 1 d . . . . .
C2 C 0.6189(4) 0.1669(4) 0.3295(9) 0.0181(14) Uani 1 1 d . . . . .
C3 C 0.5879(5) 0.0961(4) 0.4030(9) 0.0207(15) Uani 1 1 d . . . . .
H3 H 0.573243 0.088038 0.535444 0.025 Uiso 1 1 calc R . . . .
C4 C 0.5775(5) 0.0374(3) 0.2920(9) 0.0219(15) Uani 1 1 d . . . . .
C5 C 0.5993(5) 0.0509(4) 0.0966(10) 0.0268(19) Uani 1 1 d . . . . .
H5 H 0.592363 0.011765 0.015648 0.032 Uiso 1 1 calc R . . . .
C6 C 0.6304(5) 0.1198(4) 0.0201(10) 0.0260(18) Uani 1 1 d . . . . .
H6 H 0.645555 0.127249 -0.111969 0.031 Uiso 1 1 calc R . . . .
C7 C 0.6226(4) 0.2239(3) 0.4643(9) 0.0138(12) Uani 1 1 d . . . . .
O4 O 0.5132(16) 0.2036(13) 0.988(4) 0.045(6) Uani 0.488 1 d . U P A 1
O5 O 0.4150(18) 0.0913(16) 0.943(4) 0.109(10) Uani 0.488 1 d . U P A 1
N1A N 0.4427(14) 0.1778(16) 0.703(4) 0.071(6) Uani 0.488 1 d . U P A 1
H1A H 0.478003 0.217122 0.648580 0.085 Uiso 0.488 1 calc R . P A 1
N2A N 0.4226(17) 0.1039(19) 0.332(4) 0.078(7) Uani 0.488 1 d D U P A 1
H2AA H 0.418599 0.095363 0.201991 0.094 Uiso 0.488 1 calc GR . P A 1
H2AB H 0.404475 0.061093 0.397325 0.094 Uiso 0.488 1 calc GR . P A 1
H2AC H 0.470132 0.132887 0.364034 0.094 Uiso 0.488 1 calc GR . P A 1
C8 C 0.4543(17) 0.1531(18) 0.883(4) 0.065(6) Uani 0.488 1 d . U P A 1
C9A C 0.3761(18) 0.140(2) 0.611(4) 0.075(6) Uani 0.488 1 d . U P A 1
H9AA H 0.346791 0.163168 0.645370 0.090 Uiso 0.488 1 calc R . P A 1
H9AB H 0.350164 0.089954 0.659426 0.090 Uiso 0.488 1 calc R . P A 1
C10A C 0.382(2) 0.139(2) 0.386(5) 0.079(6) Uani 0.488 1 d D U P A 1
C11A C 0.420(2) 0.220(2) 0.310(5) 0.084(8) Uani 0.488 1 d . U P A 1
H11A H 0.394957 0.244171 0.364920 0.126 Uiso 0.488 1 calc GR . P A 1
H11B H 0.416512 0.219852 0.167454 0.126 Uiso 0.488 1 calc GR . P A 1
H11C H 0.470687 0.245740 0.349171 0.126 Uiso 0.488 1 calc GR . P A 1
C12A C 0.306(2) 0.098(2) 0.306(5) 0.087(9) Uani 0.488 1 d . U P A 1
H12A H 0.288492 0.045473 0.318069 0.131 Uiso 0.488 1 calc GR . P A 1
H12B H 0.306689 0.109838 0.168181 0.131 Uiso 0.488 1 calc GR . P A 1
H12C H 0.274720 0.110149 0.378542 0.131 Uiso 0.488 1 calc GR . P A 1
N1B N 0.512(3) 0.186(2) 0.954(6) 0.032(5) Uani 0.379 1 d . U P A 2
H1BA H 0.479928 0.178999 0.857714 0.038 Uiso 0.379 1 calc R . P A 2
H1BB H 0.517004 0.146240 0.956367 0.038 Uiso 0.379 1 calc R . P A 2
N2B N 0.353(2) 0.096(2) 1.034(6) 0.089(10) Uani 0.379 1 d . U P A 2
H2BA H 0.370552 0.086305 0.923387 0.107 Uiso 0.253 1 calc R . P A 2
H2BB H 0.311172 0.055232 1.069345 0.107 Uiso 0.253 1 calc R . P A 2
H2BC H 0.344486 0.132692 1.012438 0.107 Uiso 0.253 1 calc R . P A 2
C9B C 0.4796(19) 0.186(2) 1.121(5) 0.059(6) Uani 0.379 1 d D U P A 2
H9BA H 0.469913 0.226685 1.115379 0.070 Uiso 0.379 1 calc R . P A 2
H9BB H 0.515264 0.197027 1.226597 0.070 Uiso 0.379 1 calc R . P A 2
C10B C 0.405(2) 0.1151(17) 1.187(6) 0.070(7) Uani 0.379 1 d D U P A 2
C11B C 0.421(4) 0.138(3) 1.412(6) 0.095(13) Uani 0.379 1 d D U P A 2
H11D H 0.468461 0.146269 1.448649 0.114 Uiso 0.19 1 calc R . P A 2
H11E H 0.419254 0.183284 1.431200 0.114 Uiso 0.19 1 calc R . P A 2
H11F H 0.383378 0.099865 1.492486 0.114 Uiso 0.19 1 calc R . P A 2
H11G H 0.378934 0.140010 1.466241 0.114 Uiso 0.19 1 calc R . P A 2
H11H H 0.428141 0.102995 1.483689 0.114 Uiso 0.19 1 calc R . P A 2
H11I H 0.464017 0.186414 1.422404 0.114 Uiso 0.19 1 calc R . P A 2
C12B C 0.418(2) 0.046(2) 1.178(7) 0.076(9) Uani 0.379 1 d D U P A 2
H12D H 0.401886 0.021533 1.051828 0.114 Uiso 0.379 1 calc GR . P A 2
H12E H 0.389904 0.011443 1.281956 0.114 Uiso 0.379 1 calc GR . P A 2
H12F H 0.469543 0.062098 1.195984 0.114 Uiso 0.379 1 calc GR . 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 0.0040 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 0.0140 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 107.75(3) 3_664 2_655
O1 Zn1 Zn1 40.56(14) 3_665 3_664
O1 Zn1 Zn1 122.65(14) 3_665 2_655
O1 Zn1 Zn1 132.98(14) 1_556 3_664
O1 Zn1 Zn1 40.49(13) 1_556 2_655
O1 Zn1 O1 163.11(19) 3_665 1_556
O1 Zn1 O2 80.47(19) 3_665 2_655
O1 Zn1 O2 82.23(18) 3_665 3_665
O1 Zn1 O2 82.08(18) 1_556 3_665
O1 Zn1 O2 90.49(19) 1_556 2_655
O1 Zn1 O4 94.4(9) 1_556 .
O1 Zn1 O4 92.9(8) 3_665 .
O1 Zn1 N1B 92.9(14) 1_556 .
O1 Zn1 N1B 97.3(14) 3_665 .
O2 Zn1 Zn1 42.54(12) 2_655 3_664
O2 Zn1 Zn1 71.93(12) 2_655 2_655
O2 Zn1 Zn1 89.24(13) 3_665 3_664
O2 Zn1 Zn1 44.30(13) 3_665 2_655
O2 Zn1 O2 79.20(5) 3_665 2_655
O3 Zn1 Zn1 83.18(15) . 3_664
O3 Zn1 Zn1 131.8(2) . 2_655
O3 Zn1 O1 96.5(2) . 3_665
O3 Zn1 O1 97.8(2) . 1_556
O3 Zn1 O2 169.5(2) . 3_665
O3 Zn1 O2 90.3(2) . 2_655
O3 Zn1 O4 96.3(7) . .
O3 Zn1 N1B 85.0(9) . .
O4 Zn1 Zn1 132.4(9) . 3_664
O4 Zn1 Zn1 107.4(8) . 2_655
O4 Zn1 O2 94.1(7) . 3_665
O4 Zn1 O2 171.2(7) . 2_655
N1B Zn1 Zn1 113.3(12) . 2_655
N1B Zn1 O2 174.6(11) . 2_655
Zn1 O1 Zn1 98.9(2) 2_654 1_554
C1 O1 Zn1 122.1(5) . 1_554
C1 O1 Zn1 123.2(4) . 2_654
Zn1 O2 Zn1 93.15(18) 2_654 3_664
C7 O2 Zn1 125.6(5) . 2_654
C7 O2 Zn1 134.0(4) . 3_664
C7 O3 Zn1 125.7(5) . .
O1 C1 C2 125.1(6) . .
O1 C1 C6 117.5(6) . .
C2 C1 C6 117.4(6) . .
C1 C2 C7 123.8(6) . .
C3 C2 C1 119.2(6) . .
C3 C2 C7 117.0(6) . .
C2 C3 H3 118.4 . .
C4 C3 C2 123.2(6) . .
C4 C3 H3 118.4 . .
C3 C4 C4 120.8(7) . 5
C3 C4 C5 117.1(6) . .
C5 C4 C4 121.9(7) . 5
C4 C5 H5 119.4 . .
C6 C5 C4 121.2(7) . .
C6 C5 H5 119.4 . .
C1 C6 H6 119.0 . .
C5 C6 C1 121.9(6) . .
C5 C6 H6 119.0 . .
O2 C7 O3 124.4(6) . .
O2 C7 C2 118.7(6) . .
O3 C7 C2 116.9(6) . .
C8 O4 Zn1 122(2) . .
C8 N1A H1A 119.9 . .
C9A N1A H1A 119.9 . .
C9A N1A C8 120(3) . .
H2AA N2A H2AB 109.5 . .
H2AA N2A H2AC 109.5 . .
H2AB N2A H2AC 109.5 . .
C10A N2A H2AA 109.5 . .
C10A N2A H2AB 109.5 . .
C10A N2A H2AC 109.5 . .
O4 C8 N1A 116(3) . .
O5 C8 O4 122(3) . .
O5 C8 N1A 123(3) . .
N1A C9A H9AA 109.0 . .
N1A C9A H9AB 109.0 . .
N1A C9A C10A 113(3) . .
H9AA C9A H9AB 107.8 . .
C10A C9A H9AA 109.0 . .
C10A C9A H9AB 109.0 . .
N2A C10A C9A 110(3) . .
N2A C10A C11A 112(3) . .
N2A C10A C12A 110(3) . .
C9A C10A C11A 108(3) . .
C12A C10A C9A 107(3) . .
C12A C10A C11A 109(3) . .
C10A C11A H11A 109.5 . .
C10A C11A H11B 109.5 . .
C10A C11A H11C 109.5 . .
H11A C11A H11B 109.5 . .
H11A C11A H11C 109.5 . .
H11B C11A H11C 109.5 . .
C10A C12A H12A 109.5 . .
C10A C12A H12B 109.5 . .
C10A C12A H12C 109.5 . .
H12A C12A H12B 109.5 . .
H12A C12A H12C 109.5 . .
H12B C12A H12C 109.5 . .
Zn1 N1B H1BA 106.1 . .
Zn1 N1B H1BB 106.1 . .
H1BA N1B H1BB 106.3 . .
C9B N1B Zn1 125(3) . .
C9B N1B H1BA 106.1 . .
C9B N1B H1BB 106.1 . .
H2BA N2B H2BB 109.5 . .
H2BA N2B H2BC 109.5 . .
H2BB N2B H2BC 109.5 . .
C10B N2B H2BA 109.5 . .
C10B N2B H2BB 109.5 . .
C10B N2B H2BC 109.5 . .
N1B C9B H9BA 107.2 . .
N1B C9B H9BB 107.2 . .
N1B C9B C10B 121(3) . .
H9BA C9B H9BB 106.8 . .
C10B C9B H9BA 107.2 . .
C10B C9B H9BB 107.2 . .
N2B C10B C9B 109(3) . .
N2B C10B C11B 143(4) . .
N2B C10B C12B 100(3) . .
C9B C10B C12B 108(3) . .
C11B C10B C9B 92(3) . .
C11B C10B C12B 102(4) . .
C10B C11B H11D 109.5 . .
C10B C11B H11E 109.5 . .
C10B C11B H11F 109.5 . .
C10B C11B H11G 109.5 . .
C10B C11B H11H 109.5 . .
C10B C11B H11I 109.5 . .
H11D C11B H11E 109.5 . .
H11D C11B H11F 109.5 . .
H11D C11B H11G 141.1 . .
H11D C11B H11H 56.3 . .
H11D C11B H11I 56.3 . .
H11E C11B H11F 109.5 . .
H11E C11B H11G 56.3 . .
H11E C11B H11H 141.1 . .
H11E C11B H11I 56.3 . .
H11F C11B H11G 56.3 . .
H11F C11B H11H 56.3 . .
H11F C11B H11I 141.1 . .
H11G C11B H11H 109.5 . .
H11G C11B H11I 109.5 . .
H11H C11B H11I 109.5 . .
C10B C12B H12D 109.5 . .
C10B C12B H12E 109.5 . .
C10B C12B H12F 109.5 . .
H12D C12B H12E 109.5 . .
H12D C12B H12F 109.5 . .
H12E C12B H12F 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 3.1295(9) 2_655
Zn1 Zn1 3.1295(9) 3_664
Zn1 O1 2.057(5) 3_665
Zn1 O1 2.060(5) 1_556
Zn1 O2 2.119(5) 3_665
Zn1 O2 2.189(5) 2_655
Zn1 O3 2.030(5) .
Zn1 O4 2.08(3) .
Zn1 N1B 2.11(5) .
O1 C1 1.330(8) .
O2 C7 1.249(8) .
O3 C7 1.258(8) .
C1 C2 1.413(9) .
C1 C6 1.415(9) .
C2 C3 1.404(10) .
C2 C7 1.497(9) .
C3 H3 0.9500 .
C3 C4 1.386(10) .
C4 C4 1.491(13) 5
C4 C5 1.403(9) .
C5 H5 0.9500 .
C5 C6 1.378(11) .
C6 H6 0.9500 .
O4 C8 1.38(4) .
O5 C8 1.23(4) .
N1A H1A 0.8800 .
N1A C8 1.41(4) .
N1A C9A 1.38(4) .
N2A H2AA 0.9100 .
N2A H2AB 0.9100 .
N2A H2AC 0.9100 .
N2A C10A 1.45(3) .
C9A H9AA 0.9900 .
C9A H9AB 0.9900 .
C9A C10A 1.56(4) .
C10A C11A 1.58(6) .
C10A C12A 1.51(5) .
C11A H11A 0.9800 .
C11A H11B 0.9800 .
C11A H11C 0.9800 .
C12A H12A 0.9800 .
C12A H12B 0.9800 .
C12A H12C 0.9800 .
N1B H1BA 0.9100 .
N1B H1BB 0.9100 .
N1B C9B 1.34(5) .
N2B H2BA 0.9100 .
N2B H2BB 0.9100 .
N2B H2BC 0.9100 .
N2B C10B 1.43(6) .
C9B H9BA 0.9900 .
C9B H9BB 0.9900 .
C9B C10B 1.61(4) .
C10B C11B 1.61(4) .
C10B C12B 1.63(4) .
C11B H11D 0.9800 .
C11B H11E 0.9800 .
C11B H11F 0.9800 .
C11B H11G 0.9800 .
C11B H11H 0.9800 .
C11B H11I 0.9800 .
C12B H12D 0.9800 .
C12B H12E 0.9800 .
C12B H12F 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
_geom_hbond_site_symmetry_A
N1A H1A O1 0.88 2.28 3.03(3) 143.9 3_665
N2A H2AA O4 0.91 2.62 3.12(4) 114.9 1_554
N2A H2AA O5 0.91 1.79 2.69(4) 172.3 1_554
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 25.3(11) 2_654 .
Zn1 O1 C1 C2 -103.6(8) 1_554 .
Zn1 O1 C1 C6 77.2(8) 1_554 .
Zn1 O1 C1 C6 -153.8(6) 2_654 .
Zn1 O2 C7 O3 1.9(12) 3_664 .
Zn1 O2 C7 O3 143.8(6) 2_654 .
Zn1 O2 C7 C2 -38.1(9) 2_654 .
Zn1 O2 C7 C2 180.0(5) 3_664 .
Zn1 O3 C7 O2 -10.2(11) . .
Zn1 O3 C7 C2 171.7(5) . .
Zn1 O4 C8 O5 137(3) . .
Zn1 O4 C8 N1A -43(4) . .
Zn1 N1B C9B C10B -176(3) . .
O1 C1 C2 C3 180.0(8) . .
O1 C1 C2 C7 4.1(13) . .
O1 C1 C6 C5 -179.4(8) . .
C1 C2 C3 C4 0.4(13) . .
C1 C2 C7 O2 2.4(12) . .
C1 C2 C7 O3 -179.3(8) . .
C2 C1 C6 C5 1.4(13) . .
C2 C3 C4 C4 -176.3(6) . 5
C2 C3 C4 C5 -0.4(14) . .
C3 C2 C7 O2 -173.5(7) . .
C3 C2 C7 O3 4.7(11) . .
C3 C4 C5 C6 0.8(15) . .
C4 C4 C5 C6 176.7(7) 5 .
C4 C5 C6 C1 -1.4(15) . .
C6 C1 C2 C3 -0.9(12) . .
C6 C1 C2 C7 -176.7(8) . .
C7 C2 C3 C4 176.5(8) . .
N1A C9A C10A N2A 61(5) . .
N1A C9A C10A C11A -62(4) . .
N1A C9A C10A C12A -180(3) . .
C8 N1A C9A C10A -143(4) . .
C9A N1A C8 O4 -162(3) . .
C9A N1A C8 O5 18(6) . .
N1B C9B C10B N2B -55(6) . .
N1B C9B C10B C11B 156(5) . .
N1B C9B C10B C12B 52(6) . .
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.53(3)
2 0.47(3)
