#------------------------------------------------------------------------------
#$Date: 2016-01-09 12:25:38 +0200 (Sat, 09 Jan 2016) $
#$Revision: 173745 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/19/7221986.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_7221986
loop_
_publ_author_name
'Tahier, Tayyibah'
'Oliver, Clive L.'
_publ_section_title
;
 In situ variable-temperature single crystal X-ray diffraction studies of
 the single-crystal-to-single-crystal dehydration and rehydration of a
 mixed-ligand 2D zinc metal--organic framework using trimesate and
 4,4′-bipyridine-N,N′-dioxide as ligands
;
_journal_issue                   46
_journal_name_full               CrystEngComm
_journal_page_first              8946
_journal_paper_doi               10.1039/C5CE01297J
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         'C57 H42 N6 O42 S3 Zn9'
_chemical_formula_sum            'C57 H42 N6 O42 S3 Zn9'
_chemical_formula_weight         2167.47
_space_group_crystal_system      trigonal
_space_group_IT_number           146
_space_group_name_Hall           'R 3'
_space_group_name_H-M_alt        'R 3'
_symmetry_space_group_name_Hall  'R 3'
_symmetry_space_group_name_H-M   'R 3 :H'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2015-06-01
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2015-06-06 deposited with the CCDC.
2015-09-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   18.889(19)
_cell_length_b                   18.889(19)
_cell_length_c                   21.67(2)
_cell_measurement_temperature    373
_cell_volume                     6696(11)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      373.0
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.914
_diffrn_measurement_device_type  'Bruker ApexII Duo'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0476
_diffrn_reflns_av_unetI/netI     0.1026
_diffrn_reflns_laue_measured_fraction_full 0.997
_diffrn_reflns_laue_measured_fraction_max 0.914
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            13265
_diffrn_reflns_point_group_measured_fraction_full 0.939
_diffrn_reflns_point_group_measured_fraction_max 0.823
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         30.398
_diffrn_reflns_theta_min         1.560
_exptl_absorpt_coefficient_mu    2.532
_exptl_crystal_density_diffrn    1.613
_exptl_crystal_description       rhombohedral
_exptl_crystal_F_000             3240
_exptl_crystal_size_max          0.475
_exptl_crystal_size_mid          0.344
_exptl_crystal_size_min          0.317
_refine_diff_density_max         0.972
_refine_diff_density_min         -0.505
_refine_diff_density_rms         0.126
_refine_ls_abs_structure_details
;
 Flack x determined using 2055 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.002(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     354
_refine_ls_number_reflns         7012
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0635
_refine_ls_R_factor_gt           0.0508
_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)+(0.0558P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1377
_refine_ls_wR_factor_ref         0.1473
_reflns_Friedel_coverage         0.800
_reflns_friedel_fraction_full    0.882
_reflns_friedel_fraction_max     0.732
_reflns_number_gt                5646
_reflns_number_total             7012
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5ce01297j2.cif
_cod_data_source_block           373k
_cod_depositor_comments
'Adding full bibliography for 7221983--7221988.cif.'
_cod_original_cell_volume        6695(15)
_cod_database_code               7221986
_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.
;
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.812(4) 0.188(4)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All O(H) groups
 At 1.5 times of:
  All O(H,H) groups
3.a Rotating group:
 O3W(H3WA,H3WB)
3.b Ternary CH refined with riding coordinates:
 O9(H9)
3.c Aromatic/amide H refined with riding coordinates:
 C11(H11), C16(H16), C2(H2), C10(H10), C6(H6), C13(H13), C4(H4), C19(H19),
 C17(H17), C14(H14), C18(H18)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
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'
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
Zn01 Zn -0.45592(5) -0.34190(6) -0.48293(3) 0.0374(2) Uani 1 1 d .
Zn02 Zn -0.34768(6) -0.43861(8) -0.46992(6) 0.0599(3) Uani 1 1 d .
Zn03 Zn -0.25743(6) -0.24735(7) -0.46044(5) 0.0483(3) Uani 1 1 d .
S1 S -0.36672(15) -0.35566(16) -0.35610(8) 0.0542(6) Uani 1 1 d .
O9 O -0.3486(3) -0.3416(4) -0.5045(2) 0.0431(13) Uani 1 1 d .
H9 H -0.3392 -0.3374 -0.5491 0.052 Uiso 1 1 calc R
O3 O -0.8202(4) -0.6124(4) -0.4756(2) 0.0433(12) Uani 1 1 d .
O4S O -0.3768(5) -0.3610(6) -0.2897(3) 0.084(3) Uani 1 1 d .
O2 O -0.5263(4) -0.4677(4) -0.4920(3) 0.0509(14) Uani 1 1 d .
O7 O -0.4819(4) -0.3335(4) -0.5758(2) 0.0512(14) Uani 1 1 d .
O1 O -0.4543(4) -0.5332(4) -0.4873(4) 0.0623(17) Uani 1 1 d .
O8 O -0.3362(5) 0.2144(4) -0.7058(3) 0.0634(17) Uani 1 1 d .
O1S O -0.4401(4) -0.3623(5) -0.3870(2) 0.0540(15) Uani 1 1 d .
O4 O -0.8925(4) -0.7496(4) -0.4752(3) 0.0581(16) Uani 1 1 d .
O3S O -0.3541(6) -0.4225(6) -0.3787(3) 0.080(2) Uani 1 1 d .
O6 O -0.6020(6) -0.8313(5) -0.4793(4) 0.080(2) Uani 1 1 d .
O2S O -0.2944(5) -0.2761(5) -0.3730(3) 0.068(2) Uani 1 1 d .
N2 N -0.3556(5) 0.1415(4) -0.6838(3) 0.0449(16) Uani 1 1 d .
N1 N -0.4633(5) -0.2594(4) -0.5964(3) 0.0436(16) Uani 1 1 d .
C11 C -0.4994(6) -0.1557(6) -0.6074(3) 0.0483(19) Uani 1 1 d .
H11 H -0.5379 -0.1390 -0.6029 0.058 Uiso 1 1 calc R
C1 C -0.5998(5) -0.6114(4) -0.4862(3) 0.0368(16) Uani 1 1 d .
C16 C -0.4559(6) 0.0083(6) -0.6540(3) 0.0472(19) Uani 1 1 d .
H16 H -0.5104 -0.0286 -0.6455 0.057 Uiso 1 1 calc R
C3 C -0.7478(5) -0.6841(5) -0.4802(3) 0.0352(15) Uani 1 1 d .
C2 C -0.6736(5) -0.6115(5) -0.4836(3) 0.0365(15) Uani 1 1 d .
H2 H -0.6731 -0.5620 -0.4843 0.044 Uiso 1 1 calc R
C15 C -0.3974(5) -0.0156(5) -0.6485(3) 0.0400(16) Uani 1 1 d .
C10 C -0.5178(6) -0.2327(6) -0.5888(4) 0.050(2) Uani 1 1 d .
H10 H -0.5683 -0.2671 -0.5707 0.061 Uiso 1 1 calc R
C6 C -0.5996(6) -0.6845(5) -0.4850(3) 0.0431(17) Uani 1 1 d .
H6 H -0.5505 -0.6847 -0.4865 0.052 Uiso 1 1 calc R
O5 O -0.7410(5) -0.9031(4) -0.4719(4) 0.070(2) Uani 1 1 d .
C12 C -0.4220(5) -0.1019(5) -0.6333(3) 0.0413(17) Uani 1 1 d .
C7 C -0.5205(5) -0.5300(5) -0.4891(3) 0.0396(16) Uani 1 1 d .
C13 C -0.3687(6) -0.1330(6) -0.6414(3) 0.050(2) Uani 1 1 d .
H13 H -0.3180 -0.1002 -0.6597 0.060 Uiso 1 1 calc R
C4 C -0.7479(6) -0.7591(5) -0.4794(3) 0.0433(17) Uani 1 1 d .
H4 H -0.7969 -0.8084 -0.4776 0.052 Uiso 1 1 calc R
C8 C -0.8265(5) -0.6811(5) -0.4765(3) 0.0407(17) Uani 1 1 d .
C19 C -0.3168(6) 0.0448(6) -0.6568(3) 0.0472(19) Uani 1 1 d .
H19 H -0.2760 0.0318 -0.6502 0.057 Uiso 1 1 calc R
C17 C -0.4326(6) 0.0875(6) -0.6724(4) 0.049(2) Uani 1 1 d .
H17 H -0.4722 0.1026 -0.6768 0.059 Uiso 1 1 calc R
C5 C -0.6736(6) -0.7581(5) -0.4814(3) 0.0438(17) Uani 1 1 d .
C14 C -0.3895(6) -0.2102(6) -0.6229(4) 0.053(2) Uani 1 1 d .
H14 H -0.3530 -0.2290 -0.6285 0.064 Uiso 1 1 calc R
C9 C -0.6713(7) -0.8367(6) -0.4773(4) 0.051(2) Uani 1 1 d .
C18 C -0.2942(6) 0.1236(6) -0.6745(4) 0.052(2) Uani 1 1 d .
H18 H -0.2396 0.1630 -0.6800 0.063 Uiso 1 1 calc R
O3W O -0.5579(3) -0.3383(4) -0.4516(2) 0.0437(12) Uani 1 1 d .
H3WA H -0.5449 -0.2884 -0.4426 0.066 Uiso 1 1 d GR
H3WB H -0.5958 -0.3563 -0.4797 0.066 Uiso 1 1 d 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'
S S 0.1246 0.1234 '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
O9 Zn01 O3 90.2(2) . 2_455
O9 Zn01 O7 92.8(2) . .
O9 Zn01 O1S 89.7(2) . .
O2 Zn01 O9 92.7(3) . .
O2 Zn01 O3 176.5(2) . 2_455
O2 Zn01 O7 87.4(2) . .
O2 Zn01 O1S 87.3(3) . .
O2 Zn01 O3W 89.7(3) . .
O7 Zn01 O3 90.4(2) . 2_455
O7 Zn01 O1S 174.3(3) . .
O1S Zn01 O3 94.7(2) . 2_455
O3W Zn01 O9 173.6(2) . .
O3W Zn01 O3 87.6(2) . 2_455
O3W Zn01 O7 93.2(2) . .
O3W Zn01 O1S 84.6(2) . .
O9 Zn02 Zn03 38.11(16) . .
O9 Zn02 O3S 101.6(3) . .
O1 Zn02 Zn03 141.9(2) . .
O1 Zn02 O9 106.9(3) . .
O1 Zn02 O3S 102.5(4) . .
O1 Zn02 O6 141.8(4) . 3_545
O3S Zn02 Zn03 78.5(3) . .
O6 Zn02 Zn03 72.7(3) 3_545 .
O6 Zn02 O9 97.7(3) 3_545 .
O6 Zn02 O3S 100.7(4) 3_545 .
O9 Zn03 Zn02 37.97(16) . .
O9 Zn03 O2S 100.5(3) . .
O4 Zn03 Zn02 152.0(2) 2_455 .
O4 Zn03 O9 114.7(3) 2_455 .
O4 Zn03 O2S 105.7(3) 2_455 .
O2S Zn03 Zn02 80.5(2) . .
O5 Zn03 Zn02 82.0(3) 3_545 .
O5 Zn03 O9 105.9(3) 3_545 .
O5 Zn03 O4 120.1(3) 3_545 2_455
O5 Zn03 O2S 108.0(4) 3_545 .
O4S S1 O1S 110.9(4) . .
O4S S1 O3S 110.0(5) . .
O4S S1 O2S 109.7(5) . .
O3S S1 O1S 108.6(5) . .
O3S S1 O2S 108.8(5) . .
O2S S1 O1S 108.7(4) . .
Zn01 O9 H9 111.1 . .
Zn02 O9 Zn01 111.8(3) . .
Zn02 O9 Zn03 103.9(2) . .
Zn02 O9 H9 111.1 . .
Zn03 O9 Zn01 107.5(2) . .
Zn03 O9 H9 111.1 . .
C8 O3 Zn01 145.5(6) . 3_445
C7 O2 Zn01 140.8(6) . .
N1 O7 Zn01 116.8(4) . .
C7 O1 Zn02 123.2(6) . .
S1 O1S Zn01 128.6(4) . .
C8 O4 Zn03 114.5(6) . 3_445
S1 O3S Zn02 120.1(4) . .
C9 O6 Zn02 135.0(7) . 2_445
S1 O2S Zn03 121.9(4) . .
O8 N2 C18 118.6(8) . .
C17 N2 O8 119.9(8) . .
C17 N2 C18 121.5(8) . .
O7 N1 C10 119.7(8) . .
O7 N1 C14 120.0(8) . .
C14 N1 C10 120.3(7) . .
C10 C11 H11 120.0 . .
C10 C11 C12 120.0(8) . .
C12 C11 H11 120.0 . .
C2 C1 C7 118.9(7) . .
C6 C1 C2 120.0(7) . .
C6 C1 C7 121.1(8) . .
C15 C16 H16 120.0 . .
C17 C16 H16 120.0 . .
C17 C16 C15 119.9(9) . .
C2 C3 C4 118.9(8) . .
C2 C3 C8 119.3(7) . .
C4 C3 C8 121.7(7) . .
C1 C2 H2 119.4 . .
C3 C2 C1 121.2(7) . .
C3 C2 H2 119.4 . .
C16 C15 C12 120.6(8) . .
C19 C15 C16 116.5(8) . .
C19 C15 C12 122.9(7) . .
N1 C10 C11 121.1(8) . .
N1 C10 H10 119.4 . .
C11 C10 H10 119.4 . .
C1 C6 H6 120.2 . .
C1 C6 C5 119.6(8) . .
C5 C6 H6 120.2 . .
C9 O5 Zn03 123.7(7) . 2_445
C11 C12 C15 121.2(7) . .
C13 C12 C11 116.6(8) . .
C13 C12 C15 122.2(7) . .
O2 C7 O1 126.8(8) . .
O2 C7 C1 116.9(8) . .
O1 C7 C1 116.3(7) . .
C12 C13 H13 119.2 . .
C14 C13 C12 121.6(8) . .
C14 C13 H13 119.2 . .
C3 C4 H4 120.4 . .
C5 C4 C3 119.3(8) . .
C5 C4 H4 120.4 . .
O3 C8 O4 126.6(9) . .
O3 C8 C3 117.1(8) . .
O4 C8 C3 116.3(8) . .
C15 C19 H19 118.5 . .
C18 C19 C15 122.9(9) . .
C18 C19 H19 118.5 . .
N2 C17 C16 121.4(9) . .
N2 C17 H17 119.3 . .
C16 C17 H17 119.3 . .
C6 C5 C9 118.4(9) . .
C4 C5 C6 121.0(8) . .
C4 C5 C9 120.6(8) . .
N1 C14 C13 120.3(9) . .
N1 C14 H14 119.8 . .
C13 C14 H14 119.8 . .
O6 C9 O5 126.5(9) . .
O6 C9 C5 117.2(9) . .
O5 C9 C5 116.3(9) . .
N2 C18 C19 117.5(9) . .
N2 C18 H18 121.2 . .
C19 C18 H18 121.2 . .
Zn01 O3W H3WA 110.2 . .
Zn01 O3W H3WB 110.7 . .
H3WA O3W H3WB 108.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn01 O9 2.076(6) .
Zn01 O3 2.200(6) 2_455
Zn01 O2 2.072(6) .
Zn01 O7 2.097(5) .
Zn01 O1S 2.162(6) .
Zn01 O3W 2.076(6) .
Zn02 Zn03 3.137(4) .
Zn02 O9 1.989(6) .
Zn02 O1 1.948(7) .
Zn02 O3S 2.013(8) .
Zn02 O6 1.979(7) 3_545
Zn03 O9 1.995(6) .
Zn03 O4 1.937(7) 2_455
Zn03 O2S 1.998(7) .
Zn03 O5 1.937(7) 3_545
S1 O4S 1.448(7) .
S1 O1S 1.486(6) .
S1 O3S 1.479(9) .
S1 O2S 1.485(8) .
O9 H9 0.9800 .
O3 Zn01 2.200(6) 3_445
O3 C8 1.242(11) .
O2 C7 1.237(10) .
O7 N1 1.338(9) .
O1 C7 1.281(11) .
O8 N2 1.324(10) .
O4 Zn03 1.937(7) 3_445
O4 C8 1.271(11) .
O6 Zn02 1.979(7) 2_445
O6 C9 1.262(14) .
N2 C17 1.316(12) .
N2 C18 1.376(12) .
N1 C10 1.365(12) .
N1 C14 1.357(12) .
C11 H11 0.9300 .
C11 C10 1.375(13) .
C11 C12 1.416(12) .
C1 C2 1.394(12) .
C1 C6 1.384(11) .
C1 C7 1.520(11) .
C16 H16 0.9300 .
C16 C15 1.392(12) .
C16 C17 1.389(13) .
C3 C2 1.389(11) .
C3 C4 1.416(11) .
C3 C8 1.518(12) .
C2 H2 0.9300 .
C15 C12 1.490(11) .
C15 C19 1.384(13) .
C10 H10 0.9300 .
C6 H6 0.9300 .
C6 C5 1.396(13) .
O5 Zn03 1.937(7) 2_445
O5 C9 1.291(12) .
C12 C13 1.407(12) .
C13 H13 0.9300 .
C13 C14 1.366(13) .
C4 H4 0.9300 .
C4 C5 1.394(13) .
C19 H19 0.9300 .
C19 C18 1.382(13) .
C17 H17 0.9300 .
C5 C9 1.510(11) .
C14 H14 0.9300 .
C18 H18 0.9300 .
O3W H3WA 0.8678 .
O3W H3WB 0.8678 .
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
Zn01 O3 C8 O4 -10.8(13) 3_445
Zn01 O3 C8 C3 168.3(6) 3_445
Zn01 O2 C7 O1 -12.3(14) .
Zn01 O2 C7 C1 166.4(6) .
Zn01 O7 N1 C10 -85.3(8) .
Zn01 O7 N1 C14 92.5(7) .
Zn02 O1 C7 O2 14.5(12) .
Zn02 O1 C7 C1 -164.2(5) .
Zn02 O6 C9 O5 -5.2(17) 2_445
Zn02 O6 C9 C5 174.4(7) 2_445
Zn03 O4 C8 O3 -8.0(10) 3_445
Zn03 O4 C8 C3 172.9(4) 3_445
Zn03 O5 C9 O6 3.8(15) 2_445
Zn03 O5 C9 C5 -175.8(6) 2_445
O4S S1 O1S Zn01 170.4(5) .
O4S S1 O3S Zn02 174.8(6) .
O4S S1 O2S Zn03 177.5(5) .
O7 N1 C10 C11 177.6(7) .
O7 N1 C14 C13 -176.9(7) .
O8 N2 C17 C16 174.8(7) .
O8 N2 C18 C19 -174.4(7) .
O1S S1 O3S Zn02 53.2(7) .
O1S S1 O2S Zn03 -61.0(6) .
O3S S1 O1S Zn01 -68.7(6) .
O3S S1 O2S Zn03 57.1(6) .
O2S S1 O1S Zn01 49.7(6) .
O2S S1 O3S Zn02 -65.0(7) .
C11 C12 C13 C14 -2.4(12) .
C1 C6 C5 C4 0.4(11) .
C1 C6 C5 C9 -177.4(7) .
C16 C15 C12 C11 -18.1(10) .
C16 C15 C12 C13 164.8(7) .
C16 C15 C19 C18 -5.0(10) .
C3 C4 C5 C6 -0.9(11) .
C3 C4 C5 C9 176.9(7) .
C2 C1 C6 C5 0.2(10) .
C2 C1 C7 O2 -3.2(10) .
C2 C1 C7 O1 175.6(6) .
C2 C3 C4 C5 0.7(10) .
C2 C3 C8 O3 -1.2(9) .
C2 C3 C8 O4 178.0(6) .
C15 C16 C17 N2 -1.2(12) .
C15 C12 C13 C14 174.8(7) .
C15 C19 C18 N2 0.3(11) .
C10 N1 C14 C13 0.9(12) .
C10 C11 C12 C15 -174.2(7) .
C10 C11 C12 C13 3.0(11) .
C6 C1 C2 C3 -0.4(10) .
C6 C1 C7 O2 177.8(6) .
C6 C1 C7 O1 -3.4(10) .
C6 C5 C9 O6 -2.1(12) .
C6 C5 C9 O5 177.6(8) .
C12 C11 C10 N1 -1.8(12) .
C12 C15 C19 C18 175.9(7) .
C12 C13 C14 N1 0.5(13) .
C7 C1 C2 C3 -179.3(6) .
C7 C1 C6 C5 179.2(6) .
C4 C3 C2 C1 -0.1(9) .
C4 C3 C8 O3 177.8(6) .
C4 C3 C8 O4 -2.9(9) .
C4 C5 C9 O6 -179.9(8) .
C4 C5 C9 O5 -0.3(12) .
C8 C3 C2 C1 179.0(5) .
C8 C3 C4 C5 -178.3(6) .
C19 C15 C12 C11 160.9(7) .
C19 C15 C12 C13 -16.2(10) .
C17 N2 C18 C19 4.3(12) .
C17 C16 C15 C12 -175.4(7) .
C17 C16 C15 C19 5.4(10) .
C14 N1 C10 C11 -0.2(12) .
C18 N2 C17 C16 -3.8(12) .
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.812(4)
2 0.188(4)
