# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_twin4_sq
_database_code_depnum_ccdc_archive 'CCDC 1577354'
_audit_update_record             
;
2017-09-30 deposited with the CCDC.
2017-10-26 downloaded from the CCDC.
;
_audit_creation_date             2017-06-02
_audit_creation_method           
;
Olex2 1.2
(compiled Mar 28 2017 19:26:29 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            Zn2(pc-dobpdc)(DMA)2
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H24 N2 O8 Zn2'
_chemical_formula_sum            'C22 H24 N2 O8 Zn2'
_chemical_formula_weight         575.17
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   36.5943(12)
_cell_length_b                   36.5943(12)
_cell_length_c                   6.7186(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     7791.8(6)
_cell_formula_units_Z            9
_cell_measurement_reflns_used    9834
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      42.857
_cell_measurement_theta_min      2.428
_shelx_estimated_absorpt_T_max   0.968
_shelx_estimated_absorpt_T_min   0.761
_exptl_absorpt_coefficient_mu    1.791
_exptl_absorpt_correction_T_max  0.968
_exptl_absorpt_correction_T_min  0.794
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.
 
For component 1:
 wR2(int) was 0.1604 before and 0.0745 after correction.
 The Ratio of minimum to maximum transmission is 0.82.
 The λ/2 correction factor is Not present

Final HKLF 4 output contains 106112 reflections, Rint = 0.0663
 (43886 with I > 3sig(I), Rint = 0.0450)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.103
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'hexagonal prism'
_exptl_crystal_F_000             2646
_exptl_crystal_size_max          0.161
_exptl_crystal_size_mid          0.018
_exptl_crystal_size_min          0.018
_exptl_special_details           
;
X-ray diffraction analyses were performed on single crystals coated with
 Paratone-N oil and mounted on MiTeGen loops. Crystals were frozen at a
 temperature of 100 K by an Oxford Cryosystems Cyrostream using N₂ during
 the experiments. Data was collected at Beamline 11.3.1 at the Advanced
 Light Source, Lawrence Berkeley National Laboratory using synchrotron
 radiation (lamda = 0.7749 angstrom) on a Bruker D8 diffractometer
 equipped with a Bruker PHOTON100 CMOS detector.

The crystal was found to be an obverse/reverse twin based on the 
 diffraction pattern.  CELL_NOW was used to determine the orientation 
 matrices and the domains were related by a 180 deg rotation around the
 reciprocal axis 0 1 1. The integration was preformed with both
 matrices. TWINABS was used to produce a merged HKLF4 file for
 structure solution and initial refinement and an HKLF5 file for
 final structure refinement. The HKLF5 file contained the first
 component of the merged reflections and those that overlapped with the
 second component were split into 2 reflections. TWINABS indicated
 the twin faction to be 97:3. The structure was solved using the
 HKLF4 file, but the final refinement was performed with the HKLF5 file.

;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0663
_diffrn_reflns_av_unetI/netI     0.0482
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -63
_diffrn_reflns_limit_k_max       64
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            106112
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        27.706
_diffrn_reflns_theta_max         42.857
_diffrn_reflns_theta_min         2.427
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.42
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 with PHOTON 100 detector'
_diffrn_measurement_method       'ω shutterless scans'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7749
_diffrn_source                   
;
Advanced Light Source, station 11.3.1
;
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7864
_reflns_number_total             9707
_reflns_special_details          
;
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         1.777
_refine_diff_density_min         -1.440
_refine_diff_density_rms         0.165
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     158
_refine_ls_number_reflns         9707
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0776
_refine_ls_R_factor_gt           0.0595
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0990P)²+26.5022P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1618
_refine_ls_wR_factor_ref         0.1712
_refine_special_details          
;Refined as a 2-component twin.
Thermal parameters were refined anisotropically for all non-hydrogen atoms. 
Hydrogen atoms were placed in ideal positions and refined using the riding 
model. Due to the large solvent accessible voids in this metal-organic 
framework, solvent molecules (N,N-dimethylacetamide, water, and ethanol) in 
the pore were highly disordered and could not be resolved. Therefore, the 
Platon routine SQUEEZE was used following refinement of the complete 
framework structure model.,Twin,SQUEEZE
;
_vrf_PLAT220_twin4_sq            
;
PROBLEM: Non-Solvent Resd 1   C   Ueq(max)/Ueq(min) Range       10.0 Ratio 
RESPONSE: Slight disorder of the N,N-dimethylacetamide molecules bound to 
the Zn centers of the framework results in a large ratio in the anisotropic 
displacement parameters of one of the methyl groups.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.9699(7)
 0.0301(7)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5)
3.b Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     'intrinsic phasing'
_atom_sites_solution_secondary   difmap
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 0.70411(2) 0.69509(2) 0.49675(3) 0.00756(6) Uani 1 1 d . . . . .
O1 O 0.67824(4) 0.72432(4) 0.34332(19) 0.0093(2) Uani 1 1 d . . . . .
O2 O 0.65597(4) 0.68395(4) 0.70444(19) 0.0094(2) Uani 1 1 d . . . . .
O3 O 0.63498(5) 0.71171(4) 0.94245(19) 0.0112(2) Uani 1 1 d . . . . .
O4 O 0.74693(6) 0.75051(5) 0.6445(3) 0.0217(3) Uani 1 1 d . . . . .
N1 N 0.78799(12) 0.78760(13) 0.8981(6) 0.0517(8) Uani 1 1 d . . . . .
C1 C 0.66797(6) 0.75059(5) 0.4321(2) 0.0088(2) Uani 1 1 d . . . . .
C2 C 0.65343(6) 0.74625(5) 0.6310(2) 0.0103(3) Uani 1 1 d . . . . .
C3 C 0.64335(8) 0.77602(7) 0.7044(3) 0.0176(4) Uani 1 1 d . . . . .
H3 H 0.632872 0.772917 0.836337 0.021 Uiso 1 1 calc R . . . .
C4 C 0.64810(9) 0.80974(7) 0.5914(3) 0.0210(4) Uani 1 1 d . . . . .
H4 H 0.640988 0.829299 0.646413 0.025 Uiso 1 1 calc R . . . .
C5 C 0.67254(6) 0.78521(5) 0.3200(2) 0.0108(3) Uani 1 1 d . . . . .
H5 H 0.682305 0.788206 0.186709 0.013 Uiso 1 1 calc R . . . .
C6 C 0.66347(7) 0.81513(6) 0.3951(3) 0.0129(3) Uani 1 1 d . . . . .
C7 C 0.64799(5) 0.71171(5) 0.7679(2) 0.0084(2) Uani 1 1 d . . . . .
C8 C 0.78036(12) 0.76776(12) 0.7222(6) 0.0403(7) Uani 1 1 d . . . . .
C9 C 0.81678(14) 0.76819(15) 0.6127(8) 0.0542(10) Uani 1 1 d . . . . .
H9A H 0.825577 0.750506 0.684052 0.081 Uiso 1 1 calc GR . . . .
H9B H 0.840502 0.797185 0.605596 0.081 Uiso 1 1 calc GR . . . .
H9C H 0.807821 0.757168 0.477759 0.081 Uiso 1 1 calc GR . . . .
C10 C 0.8270(2) 0.8062(2) 1.0085(11) 0.093(2) Uani 1 1 d . . . . .
H10A H 0.831193 0.831885 1.075179 0.139 Uiso 1 1 calc GR . . . .
H10B H 0.850485 0.813397 0.917145 0.139 Uiso 1 1 calc GR . . . .
H10C H 0.825738 0.786107 1.108218 0.139 Uiso 1 1 calc GR . . . .
C11 C 0.74706(14) 0.77978(15) 1.0171(5) 0.0461(10) Uani 1 1 d . . . . .
H11A H 0.730053 0.787438 0.932842 0.069 Uiso 1 1 calc GR . . . .
H11B H 0.755572 0.797173 1.137721 0.069 Uiso 1 1 calc GR . . . .
H11C H 0.730357 0.749936 1.053972 0.069 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Zn1 Zn1 3.1014(2) 8_654 ?
Zn1 Zn1 3.1014(3) 6_565 ?
Zn1 O1 2.0409(13) 6_565 ?
Zn1 O1 2.0286(13) . ?
Zn1 O2 2.2024(13) 8_654 ?
Zn1 O2 2.1211(13) . ?
Zn1 O3 2.0279(13) 6_564 ?
Zn1 O4 2.0917(16) . ?
O1 C1 1.335(2) . ?
O2 C7 1.263(2) . ?
O3 C7 1.266(2) . ?
O4 C8 1.181(4) . ?
N1 C8 1.341(5) . ?
N1 C10 1.441(6) . ?
N1 C11 1.592(5) . ?
C1 C2 1.418(2) . ?
C1 C5 1.410(2) . ?
C2 C3 1.403(3) . ?
C2 C7 1.494(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.383(3) . ?
C4 H4 0.9500 . ?
C4 C6 1.409(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.388(2) . ?
C6 C6 1.485(3) 16_665 ?
C8 C9 1.515(6) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?

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
Zn1 Zn1 Zn1 106.387(8) 8_654 6_565 ?
O1 Zn1 Zn1 40.20(4) 6_565 6_565 ?
O1 Zn1 Zn1 130.14(4) 6_565 8_654 ?
O1 Zn1 Zn1 123.89(4) . 6_565 ?
O1 Zn1 Zn1 40.50(4) . 8_654 ?
O1 Zn1 O1 163.61(5) . 6_565 ?
O1 Zn1 O2 82.76(5) . . ?
O1 Zn1 O2 87.08(5) 6_565 8_654 ?
O1 Zn1 O2 81.60(5) . 8_654 ?
O1 Zn1 O2 83.34(5) 6_565 . ?
O1 Zn1 O4 96.02(6) 6_565 . ?
O1 Zn1 O4 92.91(6) . . ?
O2 Zn1 Zn1 87.44(4) . 8_654 ?
O2 Zn1 Zn1 70.13(3) 8_654 6_565 ?
O2 Zn1 Zn1 45.22(3) . 6_565 ?
O2 Zn1 Zn1 43.13(3) 8_654 8_654 ?
O2 Zn1 O2 78.070(13) . 8_654 ?
O3 Zn1 Zn1 132.18(4) 6_564 6_565 ?
O3 Zn1 Zn1 86.08(4) 6_564 8_654 ?
O3 Zn1 O1 95.79(5) 6_564 . ?
O3 Zn1 O1 96.70(5) 6_564 6_565 ?
O3 Zn1 O2 93.45(5) 6_564 8_654 ?
O3 Zn1 O2 171.52(5) 6_564 . ?
O3 Zn1 O4 97.18(7) 6_564 . ?
O4 Zn1 Zn1 105.35(5) . 6_565 ?
O4 Zn1 Zn1 133.18(5) . 8_654 ?
O4 Zn1 O2 168.49(7) . 8_654 ?
O4 Zn1 O2 91.25(7) . . ?
Zn1 O1 Zn1 99.29(5) . 8_654 ?
C1 O1 Zn1 123.71(11) . 8_654 ?
C1 O1 Zn1 121.75(11) . . ?
Zn1 O2 Zn1 91.65(5) . 6_565 ?
C7 O2 Zn1 136.44(11) . 6_565 ?
C7 O2 Zn1 124.84(11) . . ?
C7 O3 Zn1 122.27(11) . 8_655 ?
C8 O4 Zn1 143.3(2) . . ?
C8 N1 C10 126.8(5) . . ?
C8 N1 C11 115.0(3) . . ?
C10 N1 C11 116.5(4) . . ?
O1 C1 C2 124.43(15) . . ?
O1 C1 C5 117.30(15) . . ?
C5 C1 C2 118.26(15) . . ?
C1 C2 C7 123.99(15) . . ?
C3 C2 C1 118.28(15) . . ?
C3 C2 C7 117.73(15) . . ?
C2 C3 H3 118.8 . . ?
C4 C3 C2 122.38(17) . . ?
C4 C3 H3 118.8 . . ?
C3 C4 H4 119.9 . . ?
C3 C4 C6 120.11(18) . . ?
C6 C4 H4 119.9 . . ?
C1 C5 H5 118.4 . . ?
C6 C5 C1 123.16(15) . . ?
C6 C5 H5 118.4 . . ?
C4 C6 C6 121.4(2) . 16_665 ?
C5 C6 C4 117.78(16) . . ?
C5 C6 C6 120.80(19) . 16_665 ?
O2 C7 O3 123.42(15) . . ?
O2 C7 C2 119.07(14) . . ?
O3 C7 C2 117.50(15) . . ?
O4 C8 N1 123.9(4) . . ?
O4 C8 C9 117.5(3) . . ?
N1 C8 C9 118.6(4) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N1 C10 H10A 109.5 . . ?
N1 C10 H10B 109.5 . . ?
N1 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N1 C11 H11A 109.5 . . ?
N1 C11 H11B 109.5 . . ?
N1 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?

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
Zn1 O1 C1 C2 96.81(19) 8_654 . . . ?
Zn1 O1 C1 C2 -33.1(2) . . . . ?
Zn1 O1 C1 C5 -84.08(19) 8_654 . . . ?
Zn1 O1 C1 C5 146.04(14) . . . . ?
Zn1 O2 C7 O3 -5.0(3) 6_565 . . . ?
Zn1 O2 C7 O3 -146.48(14) . . . . ?
Zn1 O2 C7 C2 34.4(2) . . . . ?
Zn1 O2 C7 C2 175.93(13) 6_565 . . . ?
Zn1 O3 C7 O2 14.8(2) 8_655 . . . ?
Zn1 O3 C7 C2 -166.04(12) 8_655 . . . ?
Zn1 O4 C8 N1 -134.5(4) . . . . ?
Zn1 O4 C8 C9 47.1(6) . . . . ?
O1 C1 C2 C3 -179.33(19) . . . . ?
O1 C1 C2 C7 0.4(3) . . . . ?
O1 C1 C5 C6 -179.22(18) . . . . ?
C1 C2 C3 C4 -1.6(3) . . . . ?
C1 C2 C7 O2 -1.3(3) . . . . ?
C1 C2 C7 O3 179.57(17) . . . . ?
C1 C5 C6 C4 -1.4(3) . . . . ?
C1 C5 C6 C6 178.5(2) . . . 16_665 ?
C2 C1 C5 C6 -0.1(3) . . . . ?
C2 C3 C4 C6 0.1(4) . . . . ?
C3 C2 C7 O2 178.49(19) . . . . ?
C3 C2 C7 O3 -0.7(3) . . . . ?
C3 C4 C6 C5 1.4(4) . . . . ?
C3 C4 C6 C6 -178.6(3) . . . 16_665 ?
C5 C1 C2 C3 1.6(3) . . . . ?
C5 C1 C2 C7 -178.67(17) . . . . ?
C7 C2 C3 C4 178.6(2) . . . . ?
C10 N1 C8 O4 174.6(5) . . . . ?
C10 N1 C8 C9 -6.9(8) . . . . ?
C11 N1 C8 O4 10.3(6) . . . . ?
C11 N1 C8 C9 -171.3(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.9699(7)
2 0.0301(7)








