#------------------------------------------------------------------------------
#$Date: 2025-07-06 14:58:29 +0200 (Sun 06 de Jul de 2025) $
#$Revision: 300427 $
#$URL: svn://www.crystallography.net/cod/cif/7/13/46/7134613.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_7134613
loop_
_publ_author_name
'Windsor, Hunter J.'
'Carraro, Thomas J. C.'
'Walwyn, Robert J.'
'Rendina, Louis M.'
'Kepert, Cameron J.'
_publ_section_title
;
 A new carborane scaffold for assembling metal--organic frameworks
;
_journal_issue                   53
_journal_name_full               'Chemical Communications'
_journal_page_first              9634
_journal_page_last               9637
_journal_paper_doi               10.1039/D5CC02620B
_journal_volume                  61
_journal_year                    2025
_chemical_formula_moiety         'C14 H13 B5 N O4 Zn, C3 H7 N O'
_chemical_formula_sum            'C17 H20 B5 N2 O5 Zn'
_chemical_formula_weight         451.77
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2025-02-01
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-05-07 deposited with the CCDC.	2025-05-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.538(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.7567(4)
_cell_length_b                   13.4002(4)
_cell_length_c                   17.1866(4)
_cell_measurement_reflns_used    4684
_cell_measurement_temperature    330.00(10)
_cell_measurement_theta_max      72.3080
_cell_measurement_theta_min      4.7130
_cell_volume                     4318.18(19)
_computing_cell_refinement       'CrysAlisPro 1.171.44.91a (Rigaku OD, 2025)'
_computing_data_collection
'CrysAlisPro system (CCD 43.142a 64-bit (release 17-10-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.44.91a (Rigaku OD, 2025)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      330.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -86.00  -8.00   0.50    0.12    --  -42.10 121.00  94.00  156
  2  ω     14.00  86.00   0.50    0.12    --   42.10-121.00  12.00  144
  3  ω     14.00  89.00   0.50    0.12    --   45.00-121.00  12.00  150
  4  ω    -98.00 -31.00   0.50    0.12    -- -103.00 121.00  94.00  134
  5  ω   -174.00 -90.00   0.50    0.12    -- -103.00-121.00  12.00  168
  6  ω    -56.00 -27.00   0.50    0.12    --  -42.10 -57.00 127.19   58
  7  ω    -14.00  35.00   0.50    0.12    --  -42.10  38.00 -90.00   98
  8  ω    -14.00  35.00   0.50    0.12    --  -42.10  38.00-120.00   98
  9  ω    -14.00  35.00   0.50    0.12    --  -42.10  38.00-150.00   98
 10  ω    -14.00  35.00   0.50    0.12    --  -42.10  38.00-180.00   98
 11  ω    -14.00  35.00   0.50    0.12    --  -42.10  38.00 -30.00   98
 12  ω   -174.00 -89.00   0.50    0.12    -- -103.00 -48.00 103.54  170
 13  ω    -70.00 -29.00   0.50    0.12    -- -103.00  77.00 -30.00   82
 14  ω    -70.00 -29.00   0.50    0.12    -- -103.00  77.00-120.00   82
 15  ω    -93.00 -29.00   0.50    0.12    -- -103.00  93.00  82.91  128
 16  ω   -144.00 -88.00   0.50    0.12    -- -103.00 -19.00 -60.00  112
 17  ω   -167.00 -89.00   0.50    0.12    -- -103.00 -36.00  21.06  156
 18  ω    -93.00 -29.00   0.50    0.12    -- -103.00  93.00 -14.87  128
 19  ω    -93.00 -29.00   0.50    0.12    -- -103.00  91.00  63.80  128
 20  ω    -92.00 -30.00   0.50    0.12    -- -103.00  98.00  -5.92  124
 21  ω   -102.00 -31.00   0.50    0.12    -- -103.00 130.00   4.67  142
 22  ω    -92.00 -30.00   0.50    0.12    -- -103.00  96.00 105.53  124
 23  ω    -93.00 -29.00   0.50    0.12    -- -103.00  93.00  13.80  128
 24  ω   -144.00 -88.00   0.50    0.12    -- -103.00 -19.00 -30.00  112
 25  ω   -171.00 -99.00   0.50    0.12    -- -103.00 -77.00 120.00  144
 26  ω    -93.00 -65.00   0.50    0.12    -- -103.00  91.00  44.26   56
 27  ω   -167.00-142.00   0.50    0.12    -- -103.00 -77.00 120.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, SynergyCustom DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0203308000
_diffrn_orient_matrix_UB_12      -0.0820294000
_diffrn_orient_matrix_UB_13      0.0593725000
_diffrn_orient_matrix_UB_21      -0.0056612000
_diffrn_orient_matrix_UB_22      -0.0789954000
_diffrn_orient_matrix_UB_23      -0.0650283000
_diffrn_orient_matrix_UB_31      0.0793968000
_diffrn_orient_matrix_UB_32      0.0151892000
_diffrn_orient_matrix_UB_33      -0.0173046000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0247
_diffrn_reflns_av_unetI/netI     0.0219
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            20260
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.397
_diffrn_reflns_theta_min         4.055
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.835
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64869
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.44.91a (Rigaku Oxford Diffraction, 2025)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_description       'rectangular prism'
_exptl_crystal_F_000             1848
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.025
_refine_diff_density_max         0.668
_refine_diff_density_min         -0.281
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     358
_refine_ls_number_reflns         4175
_refine_ls_number_restraints     145
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0354
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0728P)²+1.0050P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1051
_refine_ls_wR_factor_ref         0.1128
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3108
_reflns_number_total             4175
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5cc02620b2.cif
_cod_data_source_block           scl0470_tjc_mof_vt_2_19_330_00
_cod_depositor_comments
'Adding full bibliography for 7134590--7134613.cif.'
_cod_original_cell_volume        4318.19(19)
_cod_database_code               7134613
_shelx_shelxl_version_number     2019/3
_chemical_oxdiff_formula         'C16 H13 B5 N1 O4 Zn1'
_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.
;
_diffrn_oxdiff_digest_od_ed
;

;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N2B-C16B \\sim N2A-C16A \\sim N2A-C17A \\sim N2B-C17B
 with sigma of 0.02
 N2A-C15A \\sim N2B-C15B
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 C1, B1A, B1B, B2A, B2B, B3A, B3B, B4A, B4B, B5A, B5B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O5, N2A, N2B, C15A, C15B, C16A, C16B, C17A, C17B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(N2B)=Sof(C15B)=Sof(H15B)=Sof(C16B)=Sof(H16D)=Sof(H16E)=Sof(H16F)=
 Sof(C17B)=Sof(H17D)=Sof(H17E)=Sof(H17F)=1-FVAR(1)
 Sof(N2A)=Sof(C15A)=Sof(H15A)=Sof(C16A)=Sof(H16A)=Sof(H16B)=Sof(H16C)=
 Sof(C17A)=Sof(H17A)=Sof(H17B)=Sof(H17C)=FVAR(1)
 Sof(B1B)=Sof(H1B)=Sof(B2B)=Sof(H2B)=Sof(B3B)=Sof(H3B)=Sof(B4B)=Sof(H4B)=
 Sof(B5B)=Sof(H5B)=1-FVAR(2)
 Sof(B1A)=Sof(H1A)=Sof(B2A)=Sof(H2A)=Sof(B3A)=Sof(H3A)=Sof(B4A)=Sof(H4A)=
 Sof(B5A)=Sof(H5A)=FVAR(2)
5.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C10(H10), C13(H13), C14(H14),
 C15A(H15A), C15B(H15B)
5.b Idealised Me refined as rotating group:
 C16A(H16A,H16B,H16C), C16B(H16D,H16E,H16F), C17A(H17A,H17B,H17C), C17B(H17D,
 H17E,H17F)
5.c Boron cage BH refined with riding coordinates:
 B1A(H1A), B1B(H1B), B2A(H2A), B2B(H2B), B3A(H3A), B3B(H3B), B4A(H4A),
 B4B(H4B), B5A(H5A), B5B(H5B)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.383
_oxdiff_exptl_absorpt_empirical_full_min 0.833
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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 0.42172(2) 0.74978(2) 0.74764(2) 0.03164(12) Uani 1 1 d . . . . .
O1 O 0.44371(8) 0.64961(12) 0.83330(8) 0.0558(4) Uani 1 1 d . . . . .
O2 O 0.56280(7) 0.64250(11) 0.83403(8) 0.0531(4) Uani 1 1 d . . . . .
O3 O 0.44152(7) 0.85084(11) 0.66339(8) 0.0535(4) Uani 1 1 d . . . . .
O4 O 0.56060(7) 0.85678(12) 0.66973(8) 0.0552(4) Uani 1 1 d . . . . .
O5 O 0.24976(12) 1.00413(19) 0.41936(14) 0.0959(7) Uani 1 1 d . . . . .
N1 N 0.31221(9) 0.74955(10) 0.74715(10) 0.0393(4) Uani 1 1 d . . . . .
N2A N 0.2461(10) 0.9810(7) 0.5494(5) 0.089(2) Uani 0.541(6) 1 d D . P A 1
N2B N 0.2506(11) 1.0233(9) 0.5486(7) 0.097(3) Uani 0.459(6) 1 d D . P A 2
C1 C 0.08291(9) 0.75005(12) 0.74845(12) 0.0420(5) Uani 1 1 d . . . . .
C2 C 0.16344(11) 0.74999(12) 0.74766(13) 0.0422(5) Uani 1 1 d . . . . .
C3 C 0.20335(9) 0.81833(17) 0.79084(13) 0.0531(5) Uani 1 1 d . . . . .
H3 H 0.180723 0.865926 0.820866 0.064 Uiso 1 1 calc R U . . .
C4 C 0.27654(9) 0.81545(16) 0.78909(12) 0.0508(5) Uani 1 1 d . . . . .
H4 H 0.302397 0.861762 0.818623 0.061 Uiso 1 1 calc R U . . .
C5 C 0.27434(9) 0.68365(16) 0.70574(12) 0.0507(5) Uani 1 1 d . . . . .
H5 H 0.298527 0.637057 0.676252 0.061 Uiso 1 1 calc R U . . .
C6 C 0.20107(9) 0.68110(16) 0.70444(12) 0.0522(5) Uani 1 1 d . . . . .
H6 H 0.176748 0.633405 0.674719 0.063 Uiso 1 1 calc R U . . .
C7 C 0.50293(10) 0.62168(14) 0.86113(10) 0.0422(4) Uani 1 1 d . . . . .
C8 C 0.50176(9) 0.55849(14) 0.93284(10) 0.0399(4) Uani 1 1 d . . . . .
C9 C 0.43897(11) 0.54443(19) 0.97197(13) 0.0572(6) Uani 1 1 d . . . . .
H9 H 0.397223 0.574421 0.953235 0.069 Uiso 1 1 calc R U . . .
C10 C 0.43738(11) 0.48656(18) 1.03839(12) 0.0550(6) Uani 1 1 d . . . . .
H10 H 0.394664 0.478045 1.063835 0.066 Uiso 1 1 calc R U . . .
C11 C 0.50103(10) 0.87845(14) 0.63899(10) 0.0418(4) Uani 1 1 d . . . . .
C12 C 0.50059(9) 0.94158(14) 0.56717(10) 0.0406(4) Uani 1 1 d . . . . .
C13 C 0.56350(11) 0.97381(19) 0.53589(13) 0.0589(6) Uani 1 1 d . . . . .
H13 H 0.606807 0.956991 0.560047 0.071 Uiso 1 1 calc R U . . .
C14 C 0.56264(11) 1.03079(19) 0.46906(13) 0.0598(6) Uani 1 1 d . . . . .
H14 H 0.605542 1.050881 0.448127 0.072 Uiso 1 1 calc R U . . .
C15A C 0.2509(3) 1.0334(7) 0.4867(4) 0.0779(18) Uani 0.541(6) 1 d D . P A 1
H15A H 0.255860 1.101897 0.493626 0.093 Uiso 0.541(6) 1 calc R U P A 1
C15B C 0.2474(4) 0.9707(8) 0.4858(5) 0.077(2) Uani 0.459(6) 1 d D . P A 2
H15B H 0.242817 0.901952 0.491190 0.092 Uiso 0.459(6) 1 calc R U P A 2
C16A C 0.2536(12) 1.0208(17) 0.6277(7) 0.156(7) Uani 0.541(6) 1 d D . P A 1
H16A H 0.211180 1.006800 0.655798 0.233 Uiso 0.541(6) 1 calc R U P A 1
H16B H 0.260720 1.091643 0.625260 0.233 Uiso 0.541(6) 1 calc R U P A 1
H16C H 0.293851 0.990244 0.653858 0.233 Uiso 0.541(6) 1 calc R U P A 1
C16B C 0.2393(15) 0.979(2) 0.6249(9) 0.172(10) Uani 0.459(6) 1 d D . P A 2
H16D H 0.280944 0.988770 0.657668 0.258 Uiso 0.459(6) 1 calc R U P A 2
H16E H 0.230511 0.908582 0.618989 0.258 Uiso 0.459(6) 1 calc R U P A 2
H16F H 0.198945 1.009767 0.648233 0.258 Uiso 0.459(6) 1 calc R U P A 2
C17A C 0.2381(4) 0.8751(6) 0.5426(5) 0.133(3) Uani 0.541(6) 1 d D . P A 1
H17A H 0.268620 0.842722 0.580586 0.199 Uiso 0.541(6) 1 calc R U P A 1
H17B H 0.250952 0.854364 0.491377 0.199 Uiso 0.541(6) 1 calc R U P A 1
H17C H 0.189416 0.857112 0.551288 0.199 Uiso 0.541(6) 1 calc R U P A 1
C17B C 0.2600(4) 1.1302(7) 0.5449(7) 0.141(4) Uani 0.459(6) 1 d D . P A 2
H17D H 0.254025 1.152046 0.491943 0.212 Uiso 0.459(6) 1 calc R U P A 2
H17E H 0.306991 1.147277 0.563974 0.212 Uiso 0.459(6) 1 calc R U P A 2
H17F H 0.225177 1.162210 0.576344 0.212 Uiso 0.459(6) 1 calc R U P A 2
B1A B 0.0410(2) 0.8580(4) 0.7758(5) 0.0588(15) Uani 0.715(11) 1 d . . P B 3
H1A H 0.068359 0.927759 0.792088 0.071 Uiso 0.715(11) 1 calc R U P B 3
B1B B 0.0387(6) 0.8129(13) 0.8197(10) 0.061(4) Uani 0.285(11) 1 d . . P B 4
H1B H 0.064968 0.855984 0.866774 0.073 Uiso 0.285(11) 1 calc R U P B 4
B2A B 0.0441(2) 0.7518(5) 0.8362(3) 0.0582(16) Uani 0.715(11) 1 d . . P B 3
H2A H 0.073777 0.752583 0.892300 0.070 Uiso 0.715(11) 1 calc R U P B 3
B2B B 0.0402(6) 0.6839(13) 0.8204(9) 0.061(4) Uani 0.285(11) 1 d . . P B 4
H2B H 0.068399 0.642496 0.867165 0.074 Uiso 0.285(11) 1 calc R U P B 4
B3A B 0.0416(2) 0.6448(4) 0.7759(5) 0.0574(15) Uani 0.715(11) 1 d . . P B 3
H3A H 0.069367 0.575368 0.792416 0.069 Uiso 0.715(11) 1 calc R U P B 3
B3B B 0.0392(5) 0.6415(10) 0.7236(13) 0.061(4) Uani 0.285(11) 1 d . . P B 4
H3B H 0.065406 0.571453 0.707214 0.073 Uiso 0.285(11) 1 calc R U P B 4
B4A B 0.0356(2) 0.6863(5) 0.6778(4) 0.0593(16) Uani 0.715(11) 1 d . . P B 3
H4A H 0.059626 0.643879 0.630389 0.071 Uiso 0.715(11) 1 calc R U P B 3
B4B B 0.0394(6) 0.7464(13) 0.6639(7) 0.061(4) Uani 0.285(11) 1 d . . P B 4
H4B H 0.065586 0.744576 0.607408 0.073 Uiso 0.285(11) 1 calc R U P B 4
B5A B 0.0363(2) 0.8160(5) 0.6778(3) 0.0588(15) Uani 0.715(11) 1 d . . P B 3
H5A H 0.061173 0.858115 0.630738 0.071 Uiso 0.715(11) 1 calc R U P B 3
B5B B 0.0395(5) 0.8525(10) 0.7249(14) 0.063(4) Uani 0.285(11) 1 d . . P B 4
H5B H 0.066429 0.922273 0.709081 0.075 Uiso 0.285(11) 1 calc R U P B 4
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 '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
_geom_angle_publ_flag
O1 Zn1 Zn1 78.23(4) . 2_656 ?
O1 Zn1 O2 90.18(7) . 2_656 ?
O1 Zn1 O4 86.20(8) . 2_656 ?
O1 Zn1 N1 100.72(6) . . ?
O2 Zn1 Zn1 81.84(4) 2_656 2_656 ?
O2 Zn1 O4 162.45(6) 2_656 2_656 ?
O2 Zn1 N1 99.05(6) 2_656 . ?
O3 Zn1 Zn1 79.47(4) . 2_656 ?
O3 Zn1 O1 157.69(6) . . ?
O3 Zn1 O2 86.96(7) . 2_656 ?
O3 Zn1 O4 89.90(7) . 2_656 ?
O3 Zn1 N1 101.58(6) . . ?
O4 Zn1 Zn1 80.61(4) 2_656 2_656 ?
O4 Zn1 N1 98.50(6) 2_656 . ?
N1 Zn1 Zn1 178.65(5) . 2_656 ?
C7 O1 Zn1 129.45(12) . . ?
C7 O2 Zn1 123.84(13) . 2_656 ?
C11 O3 Zn1 128.06(12) . . ?
C11 O4 Zn1 125.54(12) . 2_656 ?
C4 N1 Zn1 120.92(13) . . ?
C5 N1 Zn1 121.58(12) . . ?
C5 N1 C4 117.50(16) . . ?
C15A N2A C16A 124.5(13) . . ?
C15A N2A C17A 118.7(10) . . ?
C17A N2A C16A 116.6(10) . . ?
C15B N2B C16B 121.6(15) . . ?
C15B N2B C17B 120.5(13) . . ?
C17B N2B C16B 117.7(13) . . ?
C2 C1 B1A 117.93(19) . . ?
C2 C1 B1B 120.6(4) . . ?
C2 C1 B2A 117.5(2) . . ?
C2 C1 B2B 119.1(4) . . ?
C2 C1 B3A 118.05(19) . . ?
C2 C1 B3B 117.9(3) . . ?
C2 C1 B4A 119.5(2) . . ?
C2 C1 B4B 117.6(4) . . ?
C2 C1 B5A 118.9(2) . . ?
C2 C1 B5B 119.2(4) . . ?
B1A C1 B5A 62.1(3) . . ?
B1B C1 B2B 60.1(8) . . ?
B2A C1 B1A 62.2(3) . . ?
B2A C1 B4A 114.3(3) . . ?
B2A C1 B5A 113.5(2) . . ?
B3A C1 B1A 114.3(3) . . ?
B3A C1 B2A 63.2(3) . . ?
B3A C1 B4A 63.0(3) . . ?
B3A C1 B5A 113.5(3) . . ?
B3B C1 B1B 110.8(7) . . ?
B3B C1 B2B 61.2(7) . . ?
B4A C1 B1A 112.4(3) . . ?
B4A C1 B5A 60.9(3) . . ?
B4B C1 B1B 113.9(6) . . ?
B4B C1 B2B 112.7(6) . . ?
B4B C1 B3B 62.2(7) . . ?
B5B C1 B1B 61.3(7) . . ?
B5B C1 B2B 111.6(7) . . ?
B5B C1 B3B 114.6(8) . . ?
B5B C1 B4B 65.0(8) . . ?
C3 C2 C1 121.38(17) . . ?
C3 C2 C6 116.78(18) . . ?
C6 C2 C1 121.84(17) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 C2 119.68(19) . . ?
C4 C3 H3 120.2 . . ?
N1 C4 C3 123.18(18) . . ?
N1 C4 H4 118.4 . . ?
C3 C4 H4 118.4 . . ?
N1 C5 H5 118.5 . . ?
N1 C5 C6 123.06(18) . . ?
C6 C5 H5 118.5 . . ?
C2 C6 H6 120.1 . . ?
C5 C6 C2 119.79(19) . . ?
C5 C6 H6 120.1 . . ?
O1 C7 O2 125.61(17) . . ?
O1 C7 C8 116.79(15) . . ?
O2 C7 C8 117.60(16) . . ?
C9 C8 C7 120.57(17) . . ?
C10 C8 C7 121.04(16) 5_667 . ?
C10 C8 C9 118.39(18) 5_667 . ?
C8 C9 H9 119.5 . . ?
C10 C9 C8 121.03(18) . . ?
C10 C9 H9 119.5 . . ?
C8 C10 C9 120.58(18) 5_667 . ?
C8 C10 H10 119.7 5_667 . ?
C9 C10 H10 119.7 . . ?
O3 C11 C12 117.13(16) . . ?
O4 C11 O3 125.33(17) . . ?
O4 C11 C12 117.54(16) . . ?
C13 C12 C11 120.86(17) . . ?
C14 C12 C11 120.74(16) 5_676 . ?
C14 C12 C13 118.40(18) 5_676 . ?
C12 C13 H13 119.8 . . ?
C12 C13 C14 120.47(18) . . ?
C14 C13 H13 119.8 . . ?
C12 C14 C13 121.11(18) 5_676 . ?
C12 C14 H14 119.4 5_676 . ?
C13 C14 H14 119.4 . . ?
O5 C15A N2A 128.0(11) . . ?
O5 C15A H15A 116.0 . . ?
N2A C15A H15A 116.0 . . ?
O5 C15B N2B 125.2(12) . . ?
O5 C15B H15B 117.4 . . ?
N2B C15B H15B 117.4 . . ?
N2A C16A H16A 109.5 . . ?
N2A C16A H16B 109.5 . . ?
N2A C16A H16C 109.5 . . ?
H16A C16A H16B 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
N2B C16B H16D 109.5 . . ?
N2B C16B H16E 109.5 . . ?
N2B C16B H16F 109.5 . . ?
H16D C16B H16E 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?
N2A C17A H17A 109.5 . . ?
N2A C17A H17B 109.5 . . ?
N2A C17A H17C 109.5 . . ?
H17A C17A H17B 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
N2B C17B H17D 109.5 . . ?
N2B C17B H17E 109.5 . . ?
N2B C17B H17F 109.5 . . ?
H17D C17B H17E 109.5 . . ?
H17D C17B H17F 109.5 . . ?
H17E C17B H17F 109.5 . . ?
C1 B1A B1A 105.3(4) . 2_556 ?
C1 B1A H1A 124.8 . . ?
C1 B1A B2A 58.2(2) . . ?
C1 B1A B5A 104.1(4) . 2_556 ?
C1 B1A B5A 59.0(2) . . ?
B1A B1A H1A 121.7 2_556 . ?
B1A B1A B2A 108.2(3) 2_556 . ?
B1A B1A B5A 60.0(5) 2_556 . ?
B2A B1A H1A 121.9 . . ?
B2A B1A B5A 107.7(3) . . ?
B5A B1A H1A 122.6 2_556 . ?
B5A B1A H1A 121.5 . . ?
B5A B1A B5A 107.9(3) 2_556 . ?
C1 B1B H1B 124.5 . . ?
C1 B1B B2B 60.4(6) . . ?
C1 B1B B4B 106.8(10) . 2_556 ?
C1 B1B B5B 104.8(12) . 2_556 ?
B2B B1B H1B 120.8 . . ?
B4B B1B H1B 120.8 2_556 . ?
B5B B1B C1 57.1(6) . . ?
B5B B1B H1B 121.4 . . ?
B5B B1B H1B 121.7 2_556 . ?
B5B B1B B2B 109.0(8) 2_556 . ?
B5B B1B B2B 108.4(9) . . ?
B5B B1B B5B 60.7(12) . 2_556 ?
C1 B2A B1A 59.6(2) . . ?
C1 B2A H2A 124.2 . . ?
C1 B2A B3A 58.2(2) . . ?
C1 B2A B4A 104.9(4) . 2_556 ?
C1 B2A B5A 105.9(4) . 2_556 ?
B1A B2A H2A 121.1 . . ?
B1A B2A B3A 108.0(4) . . ?
B3A B2A H2A 121.8 . . ?
B4A B2A B1A 108.0(3) 2_556 . ?
B4A B2A H2A 122.5 2_556 . ?
B4A B2A B3A 60.1(4) 2_556 . ?
B5A B2A B1A 60.4(4) 2_556 . ?
B5A B2A H2A 122.0 2_556 . ?
B5A B2A B3A 108.0(3) 2_556 . ?
C1 B2B H2B 123.9 . . ?
C1 B2B B3B 105.2(11) . 2_556 ?
C1 B2B B3B 58.9(6) . . ?
C1 B2B B4B 106.2(9) . 2_556 ?
B1B B2B C1 59.5(6) . . ?
B1B B2B H2B 121.2 . . ?
B1B B2B B3B 108.5(9) . . ?
B3B B2B H2B 122.6 2_556 . ?
B3B B2B H2B 121.4 . . ?
B3B B2B B3B 59.9(12) 2_556 . ?
B4B B2B H2B 121.8 2_556 . ?
B4B B2B B3B 108.3(9) 2_556 . ?
C1 B3A B2A 58.6(2) . . ?
C1 B3A B3A 105.3(4) . 2_556 ?
C1 B3A H3A 124.2 . . ?
C1 B3A B4A 104.6(4) . 2_556 ?
C1 B3A B4A 59.3(2) . . ?
B2A B3A H3A 122.0 . . ?
B2A B3A B4A 107.6(3) . . ?
B3A B3A H3A 122.2 2_556 . ?
B3A B3A B4A 59.4(5) 2_556 . ?
B4A B3A B2A 59.3(4) 2_556 . ?
B4A B3A H3A 121.8 . . ?
B4A B3A H3A 122.7 2_556 . ?
B4A B3A B4A 107.4(3) 2_556 . ?
C1 B3B B2B 59.9(6) . . ?
C1 B3B B2B 103.2(10) . 2_556 ?
C1 B3B B3B 105.9(10) . 2_556 ?
C1 B3B H3B 125.0 . . ?
C1 B3B B4B 56.9(6) . . ?
B2B B3B B2B 107.0(8) 2_556 . ?
B2B B3B H3B 121.7 . . ?
B2B B3B H3B 123.2 2_556 . ?
B3B B3B B2B 59.8(13) 2_556 . ?
B3B B3B H3B 121.4 2_556 . ?
B4B B3B B2B 107.3(8) . . ?
B4B B3B H3B 122.0 . . ?
C1 B4A B2A 105.8(4) . 2_556 ?
C1 B4A B3A 57.7(2) . . ?
C1 B4A B3A 104.7(4) . 2_556 ?
C1 B4A H4A 124.6 . . ?
C1 B4A B5A 59.8(2) . . ?
B2A B4A B3A 108.7(3) 2_556 . ?
B2A B4A H4A 121.6 2_556 . ?
B3A B4A B3A 60.3(5) 2_556 . ?
B3A B4A H4A 121.7 . . ?
B3A B4A H4A 122.0 2_556 . ?
B5A B4A B3A 108.2(3) . . ?
B5A B4A H4A 120.9 . . ?
C1 B4B B1B 103.9(10) . 2_556 ?
C1 B4B B2B 106.5(10) . 2_556 ?
C1 B4B B3B 60.9(6) . . ?
C1 B4B H4B 123.8 . . ?
C1 B4B B5B 57.3(6) . . ?
B1B B4B H4B 123.4 2_556 . ?
B1B B4B B5B 58.7(11) 2_556 . ?
B2B B4B B3B 60.3(11) 2_556 . ?
B2B B4B H4B 122.1 2_556 . ?
B2B B4B B5B 106.4(8) 2_556 . ?
B3B B4B H4B 120.7 . . ?
B3B B4B B5B 107.5(10) . . ?
B5B B4B H4B 123.2 . . ?
C1 B5A B1A 58.8(2) . . ?
C1 B5A B1A 104.6(4) . 2_556 ?
C1 B5A B2A 105.3(4) . 2_556 ?
C1 B5A B4A 59.3(3) . . ?
C1 B5A H5A 124.4 . . ?
B1A B5A B1A 59.4(5) 2_556 . ?
B1A B5A H5A 121.6 . . ?
B1A B5A H5A 122.6 2_556 . ?
B2A B5A B1A 107.9(3) 2_556 . ?
B2A B5A H5A 122.2 2_556 . ?
B4A B5A B1A 108.5(4) . . ?
B4A B5A H5A 121.1 . . ?
C1 B5B B1B 61.6(6) . . ?
C1 B5B B1B 105.3(11) . 2_556 ?
C1 B5B B4B 57.7(6) . . ?
C1 B5B B5B 107.6(11) . 2_556 ?
C1 B5B H5B 122.9 . . ?
B1B B5B B4B 108.3(8) . . ?
B1B B5B B4B 60.0(12) 2_556 . ?
B1B B5B B5B 59.8(14) . 2_556 ?
B1B B5B B5B 59.5(8) 2_556 2_556 ?
B1B B5B H5B 122.9 2_556 . ?
B1B B5B H5B 120.9 . . ?
B4B B5B H5B 122.1 . . ?
B5B B5B B4B 107.9(8) 2_556 . ?
B5B B5B H5B 121.8 2_556 . ?
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 2.9353(4) 2_656 ?
Zn1 O1 2.0265(13) . ?
Zn1 O2 2.0353(13) 2_656 ?
Zn1 O3 2.0240(13) . ?
Zn1 O4 2.0390(13) 2_656 ?
Zn1 N1 2.0539(18) . ?
O1 C7 1.255(2) . ?
O2 C7 1.259(2) . ?
O3 C11 1.259(2) . ?
O4 C11 1.257(2) . ?
O5 C15A 1.221(9) . ?
O5 C15B 1.228(10) . ?
N1 C4 1.331(2) . ?
N1 C5 1.328(2) . ?
N2A C15A 1.292(9) . ?
N2A C16A 1.451(12) . ?
N2A C17A 1.431(10) . ?
N2B C15B 1.290(11) . ?
N2B C16B 1.462(14) . ?
N2B C17B 1.444(12) . ?
C1 C2 1.511(3) . ?
C1 B1A 1.718(5) . ?
C1 B1B 1.718(11) . ?
C1 B2A 1.692(5) . ?
C1 B2B 1.734(11) . ?
C1 B3A 1.683(4) . ?
C1 B3B 1.717(11) . ?
C1 B4A 1.713(5) . ?
C1 B4B 1.648(12) . ?
C1 B5A 1.721(5) . ?
C1 B5B 1.642(11) . ?
C2 C3 1.386(3) . ?
C2 C6 1.389(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.374(2) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C5 C6 1.374(2) . ?
C6 H6 0.9300 . ?
C7 C8 1.496(2) . ?
C8 C9 1.385(3) . ?
C8 C10 1.372(3) 5_667 ?
C9 H9 0.9300 . ?
C9 C10 1.381(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.496(2) . ?
C12 C13 1.379(3) . ?
C12 C14 1.375(3) 5_676 ?
C13 H13 0.9300 . ?
C13 C14 1.379(3) . ?
C14 H14 0.9300 . ?
C15A H15A 0.9300 . ?
C15B H15B 0.9300 . ?
C16A H16A 0.9600 . ?
C16A H16B 0.9600 . ?
C16A H16C 0.9600 . ?
C16B H16D 0.9600 . ?
C16B H16E 0.9600 . ?
C16B H16F 0.9600 . ?
C17A H17A 0.9600 . ?
C17A H17B 0.9600 . ?
C17A H17C 0.9600 . ?
C17B H17D 0.9600 . ?
C17B H17E 0.9600 . ?
C17B H17F 0.9600 . ?
B1A B1A 1.753(11) 2_556 ?
B1A H1A 1.1000 . ?
B1A B2A 1.762(7) . ?
B1A B5A 1.775(7) . ?
B1A B5A 1.765(9) 2_556 ?
B1B H1B 1.1000 . ?
B1B B2B 1.73(2) . ?
B1B B4B 1.74(2) 2_556 ?
B1B B5B 1.72(2) 2_556 ?
B1B B5B 1.71(2) . ?
B2A H2A 1.1000 . ?
B2A B3A 1.769(7) . ?
B2A B4A 1.745(8) 2_556 ?
B2A B5A 1.748(8) 2_556 ?
B2B H2B 1.1000 . ?
B2B B3B 1.758(19) . ?
B2B B3B 1.75(2) 2_556 ?
B2B B4B 1.74(2) 2_556 ?
B3A B3A 1.775(11) 2_556 ?
B3A H3A 1.1000 . ?
B3A B4A 1.760(9) 2_556 ?
B3A B4A 1.776(7) . ?
B3B B3B 1.75(3) 2_556 ?
B3B H3B 1.1000 . ?
B3B B4B 1.74(2) . ?
B4A H4A 1.1000 . ?
B4A B5A 1.739(9) . ?
B4B H4B 1.1000 . ?
B4B B5B 1.77(2) . ?
B5A H5A 1.1000 . ?
B5B B5B 1.73(3) 2_556 ?
B5B H5B 1.1000 . ?
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 C7 O2 -9.3(3) . . . . ?
Zn1 O1 C7 C8 170.53(13) . . . . ?
Zn1 O2 C7 O1 13.4(3) 2_656 . . . ?
Zn1 O2 C7 C8 -166.40(13) 2_656 . . . ?
Zn1 O3 C11 O4 -9.5(3) . . . . ?
Zn1 O3 C11 C12 170.06(13) . . . . ?
Zn1 O4 C11 O3 13.3(3) 2_656 . . . ?
Zn1 O4 C11 C12 -166.17(13) 2_656 . . . ?
Zn1 N1 C4 C3 -179.90(18) . . . . ?
Zn1 N1 C5 C6 179.65(17) . . . . ?
O1 C7 C8 C9 -9.0(3) . . . . ?
O1 C7 C8 C10 171.3(2) . . . 5_667 ?
O2 C7 C8 C9 170.8(2) . . . . ?
O2 C7 C8 C10 -8.9(3) . . . 5_667 ?
O3 C11 C12 C13 -179.0(2) . . . . ?
O3 C11 C12 C14 1.2(3) . . . 5_676 ?
O4 C11 C12 C13 0.5(3) . . . . ?
O4 C11 C12 C14 -179.2(2) . . . 5_676 ?
N1 C5 C6 C2 0.2(3) . . . . ?
C1 C2 C3 C4 179.5(2) . . . . ?
C1 C2 C6 C5 -179.7(2) . . . . ?
C1 B1A B2A B3A -33.5(2) . . . . ?
C1 B1A B2A B4A -97.1(4) . . . 2_556 ?
C1 B1A B2A B5A -134.4(3) . . . 2_556 ?
C1 B1A B5A B1A 134.5(2) . . . 2_556 ?
C1 B1A B5A B2A 97.4(4) . . . 2_556 ?
C1 B1A B5A B4A 33.9(2) . . . . ?
C1 B1B B2B B3B -97.4(13) . . . 2_556 ?
C1 B1B B2B B3B -34.1(6) . . . . ?
C1 B1B B2B B4B -135.1(9) . . . 2_556 ?
C1 B1B B5B B1B 98.3(13) . . . 2_556 ?
C1 B1B B5B B4B 34.9(6) . . . . ?
C1 B1B B5B B5B 135.4(7) . . . 2_556 ?
C1 B2A B3A B3A -97.5(5) . . . 2_556 ?
C1 B2A B3A B4A -34.8(2) . . . . ?
C1 B2A B3A B4A -134.9(3) . . . 2_556 ?
C1 B2B B3B B2B -95.6(12) . . . 2_556 ?
C1 B2B B3B B3B -134.7(6) . . . 2_556 ?
C1 B2B B3B B4B -32.7(6) . . . . ?
C1 B3A B4A B2A -97.3(4) . . . 2_556 ?
C1 B3A B4A B3A -135.1(2) . . . 2_556 ?
C1 B3A B4A B5A -33.4(2) . . . . ?
C1 B3B B4B B1B -96.4(12) . . . 2_556 ?
C1 B3B B4B B2B -133.9(8) . . . 2_556 ?
C1 B3B B4B B5B -34.6(6) . . . . ?
C1 B4A B5A B1A -96.5(5) . . . 2_556 ?
C1 B4A B5A B1A -33.7(2) . . . . ?
C1 B4A B5A B2A -134.1(3) . . . 2_556 ?
C1 B4B B5B B1B -136.4(8) . . . 2_556 ?
C1 B4B B5B B1B -36.5(6) . . . . ?
C1 B4B B5B B5B -99.8(16) . . . 2_556 ?
C2 C1 B1A B1A 149.6(4) . . . 2_556 ?
C2 C1 B1A B2A -108.1(3) . . . . ?
C2 C1 B1A B5A -147.6(3) . . . 2_556 ?
C2 C1 B1A B5A 109.7(3) . . . . ?
C2 C1 B1B B2B -108.2(6) . . . . ?
C2 C1 B1B B4B -147.9(7) . . . 2_556 ?
C2 C1 B1B B5B 108.8(6) . . . . ?
C2 C1 B1B B5B 148.1(8) . . . 2_556 ?
C2 C1 B2A B1A 108.8(2) . . . . ?
C2 C1 B2A B3A -109.3(2) . . . . ?
C2 C1 B2A B4A -148.8(3) . . . 2_556 ?
C2 C1 B2A B5A 149.1(3) . . . 2_556 ?
C2 C1 B2B B1B 110.6(5) . . . . ?
C2 C1 B2B B3B -147.3(8) . . . 2_556 ?
C2 C1 B2B B3B -107.7(6) . . . . ?
C2 C1 B2B B4B 150.3(8) . . . 2_556 ?
C2 C1 B3A B2A 108.5(3) . . . . ?
C2 C1 B3A B3A -149.9(4) . . . 2_556 ?
C2 C1 B3A B4A -110.8(3) . . . . ?
C2 C1 B3A B4A 147.5(3) . . . 2_556 ?
C2 C1 B3B B2B -148.1(8) . . . 2_556 ?
C2 C1 B3B B2B 109.7(5) . . . . ?
C2 C1 B3B B3B 149.4(10) . . . 2_556 ?
C2 C1 B3B B4B -108.3(6) . . . . ?
C2 C1 B4A B2A -149.0(3) . . . 2_556 ?
C2 C1 B4A B3A 147.9(3) . . . 2_556 ?
C2 C1 B4A B3A 108.6(2) . . . . ?
C2 C1 B4A B5A -108.6(3) . . . . ?
C2 C1 B4B B1B -148.6(7) . . . 2_556 ?
C2 C1 B4B B2B 149.5(8) . . . 2_556 ?
C2 C1 B4B B3B 108.7(5) . . . . ?
C2 C1 B4B B5B -111.3(5) . . . . ?
C2 C1 B5A B1A -108.3(3) . . . . ?
C2 C1 B5A B1A -147.6(3) . . . 2_556 ?
C2 C1 B5A B2A 149.8(3) . . . 2_556 ?
C2 C1 B5A B4A 109.7(3) . . . . ?
C2 C1 B5B B1B -111.0(5) . . . . ?
C2 C1 B5B B1B 147.2(9) . . . 2_556 ?
C2 C1 B5B B4B 109.0(6) . . . . ?
C2 C1 B5B B5B -150.5(11) . . . 2_556 ?
C2 C3 C4 N1 0.3(4) . . . . ?
C3 C2 C6 C5 -0.4(3) . . . . ?
C4 N1 C5 C6 0.1(3) . . . . ?
C5 N1 C4 C3 -0.4(3) . . . . ?
C6 C2 C3 C4 0.1(3) . . . . ?
C7 C8 C9 C10 -179.7(2) . . . . ?
C8 C9 C10 C8 0.0(4) . . . 5_667 ?
C10 C8 C9 C10 0.0(4) 5_667 . . . ?
C11 C12 C13 C14 179.1(2) . . . . ?
C12 C13 C14 C12 1.2(4) . . . 5_676 ?
C14 C12 C13 C14 -1.2(4) 5_676 . . . ?
C16A N2A C15A O5 174.8(15) . . . . ?
C16B N2B C15B O5 173.0(18) . . . . ?
C17A N2A C15A O5 0(2) . . . . ?
C17B N2B C15B O5 -2(2) . . . . ?
B1A C1 C2 C3 21.5(4) . . . . ?
B1A C1 C2 C6 -159.1(4) . . . . ?
B1A C1 B2A B3A 141.8(3) . . . . ?
B1A C1 B2A B4A 102.4(4) . . . 2_556 ?
B1A C1 B2A B5A 40.3(3) . . . 2_556 ?
B1A C1 B3A B2A -36.8(4) . . . . ?
B1A C1 B3A B3A 64.8(6) . . . 2_556 ?
B1A C1 B3A B4A 2.1(6) . . . 2_556 ?
B1A C1 B3A B4A 103.9(4) . . . . ?
B1A C1 B4A B2A -4.4(5) . . . 2_556 ?
B1A C1 B4A B3A -67.4(5) . . . 2_556 ?
B1A C1 B4A B3A -106.8(4) . . . . ?
B1A C1 B4A B5A 36.0(3) . . . . ?
B1A C1 B5A B1A -39.4(3) . . . 2_556 ?
B1A C1 B5A B2A -101.9(4) . . . 2_556 ?
B1A C1 B5A B4A -142.1(3) . . . . ?
B1A B1A B2A C1 97.0(5) 2_556 . . . ?
B1A B1A B2A B3A 63.5(6) 2_556 . . . ?
B1A B1A B2A B4A 0.0(8) 2_556 . . 2_556 ?
B1A B1A B2A B5A -37.3(5) 2_556 . . 2_556 ?
B1A B1A B5A C1 -134.5(2) 2_556 . . . ?
B1A B1A B5A B2A -37.1(4) 2_556 . . 2_556 ?
B1A B1A B5A B4A -100.6(3) 2_556 . . . ?
B1A B2A B3A C1 34.1(3) . . . . ?
B1A B2A B3A B3A -63.4(6) . . . 2_556 ?
B1A B2A B3A B4A -0.8(4) . . . . ?
B1A B2A B3A B4A -100.9(3) . . . 2_556 ?
B1B C1 C2 C3 -16.1(9) . . . . ?
B1B C1 C2 C6 163.3(9) . . . . ?
B1B C1 B2B B3B 102.1(10) . . . 2_556 ?
B1B C1 B2B B3B 141.7(7) . . . . ?
B1B C1 B2B B4B 39.7(10) . . . 2_556 ?
B1B C1 B3B B2B 67.1(13) . . . 2_556 ?
B1B C1 B3B B2B -35.1(8) . . . . ?
B1B C1 B3B B3B 4.6(16) . . . 2_556 ?
B1B C1 B3B B4B 106.9(8) . . . . ?
B1B C1 B4B B1B 0.8(10) . . . 2_556 ?
B1B C1 B4B B2B -61.1(11) . . . 2_556 ?
B1B C1 B4B B3B -101.9(8) . . . . ?
B1B C1 B4B B5B 38.1(7) . . . . ?
B1B C1 B5B B1B -101.8(11) . . . 2_556 ?
B1B C1 B5B B4B -140.0(7) . . . . ?
B1B C1 B5B B5B -39.5(13) . . . 2_556 ?
B1B B2B B3B C1 34.3(6) . . . . ?
B1B B2B B3B B2B -61.4(13) . . . 2_556 ?
B1B B2B B3B B3B -100.4(7) . . . 2_556 ?
B1B B2B B3B B4B 1.6(10) . . . . ?
B1B B4B B5B C1 136.4(8) 2_556 . . . ?
B1B B4B B5B B1B 99.9(8) 2_556 . . . ?
B1B B4B B5B B5B 36.6(14) 2_556 . . 2_556 ?
B2A C1 C2 C3 -49.9(4) . . . . ?
B2A C1 C2 C6 129.4(3) . . . . ?
B2A C1 B1A B1A -102.3(5) . . . 2_556 ?
B2A C1 B1A B5A -39.4(4) . . . 2_556 ?
B2A C1 B1A B5A -142.1(3) . . . . ?
B2A C1 B3A B3A 101.6(4) . . . 2_556 ?
B2A C1 B3A B4A 39.0(4) . . . 2_556 ?
B2A C1 B3A B4A 140.7(3) . . . . ?
B2A C1 B4A B2A 64.1(4) . . . 2_556 ?
B2A C1 B4A B3A 1.0(5) . . . 2_556 ?
B2A C1 B4A B3A -38.3(3) . . . . ?
B2A C1 B4A B5A 104.5(3) . . . . ?
B2A C1 B5A B1A -3.0(5) . . . 2_556 ?
B2A C1 B5A B1A 36.4(3) . . . . ?
B2A C1 B5A B2A -65.5(4) . . . 2_556 ?
B2A C1 B5A B4A -105.7(3) . . . . ?
B2A B1A B5A C1 -33.2(2) . . . . ?
B2A B1A B5A B1A 101.3(3) . . . 2_556 ?
B2A B1A B5A B2A 64.2(5) . . . 2_556 ?
B2A B1A B5A B4A 0.7(4) . . . . ?
B2A B3A B4A C1 34.6(2) . . . . ?
B2A B3A B4A B2A -62.7(5) . . . 2_556 ?
B2A B3A B4A B3A -100.5(3) . . . 2_556 ?
B2A B3A B4A B5A 1.2(4) . . . . ?
B2A B4A B5A C1 134.1(3) 2_556 . . . ?
B2A B4A B5A B1A 37.6(4) 2_556 . . 2_556 ?
B2A B4A B5A B1A 100.4(3) 2_556 . . . ?
B2B C1 C2 C3 -86.6(8) . . . . ?
B2B C1 C2 C6 92.8(8) . . . . ?
B2B C1 B1B B4B -39.7(10) . . . 2_556 ?
B2B C1 B1B B5B -143.0(8) . . . . ?
B2B C1 B1B B5B -103.7(11) . . . 2_556 ?
B2B C1 B3B B2B 102.2(10) . . . 2_556 ?
B2B C1 B3B B3B 39.7(12) . . . 2_556 ?
B2B C1 B3B B4B 142.0(7) . . . . ?
B2B C1 B4B B1B 66.8(10) . . . 2_556 ?
B2B C1 B4B B2B 5.0(10) . . . 2_556 ?
B2B C1 B4B B3B -35.8(7) . . . . ?
B2B C1 B4B B5B 104.2(7) . . . . ?
B2B C1 B5B B1B -67.7(15) . . . 2_556 ?
B2B C1 B5B B1B 34.1(9) . . . . ?
B2B C1 B5B B4B -105.9(8) . . . . ?
B2B C1 B5B B5B -5.4(19) . . . 2_556 ?
B2B B1B B5B C1 -33.5(6) . . . . ?
B2B B1B B5B B1B 64.8(13) . . . 2_556 ?
B2B B1B B5B B4B 1.4(10) . . . . ?
B2B B1B B5B B5B 102.0(7) . . . 2_556 ?
B2B B3B B4B C1 133.9(8) 2_556 . . . ?
B2B B3B B4B C1 33.9(6) . . . . ?
B2B B3B B4B B1B 37.5(11) 2_556 . . 2_556 ?
B2B B3B B4B B1B -62.5(13) . . . 2_556 ?
B2B B3B B4B B2B -100.0(8) . . . 2_556 ?
B2B B3B B4B B5B -0.7(10) . . . . ?
B2B B3B B4B B5B 99.3(9) 2_556 . . . ?
B2B B4B B5B C1 99.4(12) 2_556 . . . ?
B2B B4B B5B B1B -37.0(12) 2_556 . . 2_556 ?
B2B B4B B5B B1B 62.9(14) 2_556 . . . ?
B2B B4B B5B B5B 0(2) 2_556 . . 2_556 ?
B3A C1 C2 C3 -122.5(4) . . . . ?
B3A C1 C2 C6 56.8(4) . . . . ?
B3A C1 B1A B1A -65.0(7) . . . 2_556 ?
B3A C1 B1A B2A 37.2(4) . . . . ?
B3A C1 B1A B5A -104.9(4) . . . . ?
B3A C1 B1A B5A -2.2(6) . . . 2_556 ?
B3A C1 B2A B1A -141.8(3) . . . . ?
B3A C1 B2A B4A -39.4(3) . . . 2_556 ?
B3A C1 B2A B5A -101.6(4) . . . 2_556 ?
B3A C1 B4A B2A 102.4(4) . . . 2_556 ?
B3A C1 B4A B3A 39.3(3) . . . 2_556 ?
B3A C1 B4A B5A 142.8(3) . . . . ?
B3A C1 B5A B1A 106.1(4) . . . . ?
B3A C1 B5A B1A 66.7(5) . . . 2_556 ?
B3A C1 B5A B2A 4.2(5) . . . 2_556 ?
B3A C1 B5A B4A -36.0(3) . . . . ?
B3A B3A B4A C1 135.1(2) 2_556 . . . ?
B3A B3A B4A B2A 37.8(4) 2_556 . . 2_556 ?
B3A B3A B4A B5A 101.7(3) 2_556 . . . ?
B3A B4A B5A C1 96.5(5) 2_556 . . . ?
B3A B4A B5A C1 32.5(2) . . . . ?
B3A B4A B5A B1A -0.1(7) 2_556 . . 2_556 ?
B3A B4A B5A B1A 62.8(5) 2_556 . . . ?
B3A B4A B5A B1A -1.1(4) . . . . ?
B3A B4A B5A B1A -64.0(5) . . . 2_556 ?
B3A B4A B5A B2A -101.6(3) . . . 2_556 ?
B3A B4A B5A B2A -37.6(4) 2_556 . . 2_556 ?
B3B C1 C2 C3 -157.4(9) . . . . ?
B3B C1 C2 C6 22.0(9) . . . . ?
B3B C1 B1B B2B 35.6(8) . . . . ?
B3B C1 B1B B4B -4.2(13) . . . 2_556 ?
B3B C1 B1B B5B -107.4(10) . . . . ?
B3B C1 B1B B5B -68.2(14) . . . 2_556 ?
B3B C1 B2B B1B -141.7(7) . . . . ?
B3B C1 B2B B3B -39.6(8) . . . 2_556 ?
B3B C1 B2B B4B -101.9(11) . . . 2_556 ?
B3B C1 B4B B1B 102.7(9) . . . 2_556 ?
B3B C1 B4B B2B 40.8(9) . . . 2_556 ?
B3B C1 B4B B5B 140.0(7) . . . . ?
B3B C1 B5B B1B -0.5(17) . . . 2_556 ?
B3B C1 B5B B1B 101.3(10) . . . . ?
B3B C1 B5B B4B -38.7(10) . . . . ?
B3B C1 B5B B5B 62(2) . . . 2_556 ?
B3B B2B B3B C1 134.7(6) 2_556 . . . ?
B3B B2B B3B B2B 39.1(13) 2_556 . . 2_556 ?
B3B B2B B3B B4B 102.0(8) 2_556 . . . ?
B3B B3B B4B C1 97.1(14) 2_556 . . . ?
B3B B3B B4B B1B 1(2) 2_556 . . 2_556 ?
B3B B3B B4B B2B -36.7(13) 2_556 . . 2_556 ?
B3B B3B B4B B5B 62.6(15) 2_556 . . . ?
B3B B4B B5B C1 36.1(6) . . . . ?
B3B B4B B5B B1B -100.4(9) . . . 2_556 ?
B3B B4B B5B B1B -0.5(10) . . . . ?
B3B B4B B5B B5B -63.8(17) . . . 2_556 ?
B4A C1 C2 C3 164.3(4) . . . . ?
B4A C1 C2 C6 -16.4(4) . . . . ?
B4A C1 B1A B1A 4.3(6) . . . 2_556 ?
B4A C1 B1A B2A 106.6(3) . . . . ?
B4A C1 B1A B5A -35.5(4) . . . . ?
B4A C1 B1A B5A 67.2(5) . . . 2_556 ?
B4A C1 B2A B1A -103.6(3) . . . . ?
B4A C1 B2A B3A 38.3(3) . . . . ?
B4A C1 B2A B4A -1.2(4) . . . 2_556 ?
B4A C1 B2A B5A -63.3(5) . . . 2_556 ?
B4A C1 B3A B2A -140.7(3) . . . . ?
B4A C1 B3A B3A -39.1(4) . . . 2_556 ?
B4A C1 B3A B4A -101.7(4) . . . 2_556 ?
B4A C1 B5A B1A 102.7(4) . . . 2_556 ?
B4A C1 B5A B1A 142.1(3) . . . . ?
B4A C1 B5A B2A 40.2(4) . . . 2_556 ?
B4A B2A B3A C1 134.9(3) 2_556 . . . ?
B4A B2A B3A B3A 37.4(5) 2_556 . . 2_556 ?
B4A B2A B3A B4A 100.1(3) 2_556 . . . ?
B4A B3A B4A C1 97.0(5) 2_556 . . . ?
B4A B3A B4A B2A -0.2(8) 2_556 . . 2_556 ?
B4A B3A B4A B3A -38.0(5) 2_556 . . 2_556 ?
B4A B3A B4A B5A 63.6(5) 2_556 . . . ?
B4B C1 C2 C3 131.2(7) . . . . ?
B4B C1 C2 C6 -49.5(8) . . . . ?
B4B C1 B1B B2B 103.4(7) . . . . ?
B4B C1 B1B B4B 63.7(11) . . . 2_556 ?
B4B C1 B1B B5B -0.3(13) . . . 2_556 ?
B4B C1 B1B B5B -39.6(8) . . . . ?
B4B C1 B2B B1B -105.5(7) . . . . ?
B4B C1 B2B B3B 36.2(8) . . . . ?
B4B C1 B2B B3B -3.3(11) . . . 2_556 ?
B4B C1 B2B B4B -65.7(11) . . . 2_556 ?
B4B C1 B3B B2B -39.8(10) . . . 2_556 ?
B4B C1 B3B B2B -142.0(7) . . . . ?
B4B C1 B3B B3B -102.3(13) . . . 2_556 ?
B4B C1 B5B B1B 140.0(7) . . . . ?
B4B C1 B5B B1B 38.2(11) . . . 2_556 ?
B4B C1 B5B B5B 100.5(15) . . . 2_556 ?
B4B B1B B2B C1 135.1(9) 2_556 . . . ?
B4B B1B B2B B3B 37.7(11) 2_556 . . 2_556 ?
B4B B1B B2B B3B 101.0(9) 2_556 . . . ?
B4B B1B B5B C1 -97.5(11) 2_556 . . . ?
B4B B1B B5B B1B 1(2) 2_556 . . 2_556 ?
B4B B1B B5B B4B -62.6(13) 2_556 . . . ?
B4B B1B B5B B5B 37.9(11) 2_556 . . 2_556 ?
B4B B2B B3B C1 98.3(11) 2_556 . . . ?
B4B B2B B3B B2B 3(2) 2_556 . . 2_556 ?
B4B B2B B3B B3B -36.4(10) 2_556 . . 2_556 ?
B4B B2B B3B B4B 65.6(13) 2_556 . . . ?
B5A C1 C2 C3 93.3(4) . . . . ?
B5A C1 C2 C6 -87.3(4) . . . . ?
B5A C1 B1A B1A 39.8(4) . . . 2_556 ?
B5A C1 B1A B2A 142.1(3) . . . . ?
B5A C1 B1A B5A 102.7(4) . . . 2_556 ?
B5A C1 B2A B1A -36.3(3) . . . . ?
B5A C1 B2A B3A 105.5(3) . . . . ?
B5A C1 B2A B4A 66.1(4) . . . 2_556 ?
B5A C1 B2A B5A 3.9(4) . . . 2_556 ?
B5A C1 B3A B2A -105.5(3) . . . . ?
B5A C1 B3A B3A -3.9(6) . . . 2_556 ?
B5A C1 B3A B4A 35.2(3) . . . . ?
B5A C1 B3A B4A -66.6(5) . . . 2_556 ?
B5A C1 B4A B2A -40.4(4) . . . 2_556 ?
B5A C1 B4A B3A -142.8(3) . . . . ?
B5A C1 B4A B3A -103.4(4) . . . 2_556 ?
B5A B1A B2A C1 33.6(2) . . . . ?
B5A B1A B2A C1 134.4(3) 2_556 . . . ?
B5A B1A B2A B3A 100.9(3) 2_556 . . . ?
B5A B1A B2A B3A 0.1(4) . . . . ?
B5A B1A B2A B4A 37.3(4) 2_556 . . 2_556 ?
B5A B1A B2A B4A -63.5(5) . . . 2_556 ?
B5A B1A B2A B5A -100.8(3) . . . 2_556 ?
B5A B1A B5A C1 -96.0(5) 2_556 . . . ?
B5A B1A B5A B1A 38.5(5) 2_556 . . 2_556 ?
B5A B1A B5A B2A 1.4(9) 2_556 . . 2_556 ?
B5A B1A B5A B4A -62.1(5) 2_556 . . . ?
B5A B2A B3A C1 97.9(5) 2_556 . . . ?
B5A B2A B3A B3A 0.4(8) 2_556 . . 2_556 ?
B5A B2A B3A B4A 63.1(5) 2_556 . . . ?
B5A B2A B3A B4A -37.0(4) 2_556 . . 2_556 ?
B5B C1 C2 C3 56.0(10) . . . . ?
B5B C1 C2 C6 -124.7(10) . . . . ?
B5B C1 B1B B2B 143.0(8) . . . . ?
B5B C1 B1B B4B 103.3(10) . . . 2_556 ?
B5B C1 B1B B5B 39.3(8) . . . 2_556 ?
B5B C1 B2B B1B -34.6(9) . . . . ?
B5B C1 B2B B3B 67.5(14) . . . 2_556 ?
B5B C1 B2B B3B 107.1(10) . . . . ?
B5B C1 B2B B4B 5.1(14) . . . 2_556 ?
B5B C1 B3B B2B 0.1(16) . . . 2_556 ?
B5B C1 B3B B2B -102.1(10) . . . . ?
B5B C1 B3B B3B -62.4(18) . . . 2_556 ?
B5B C1 B3B B4B 39.9(10) . . . . ?
B5B C1 B4B B1B -37.3(8) . . . 2_556 ?
B5B C1 B4B B2B -99.2(10) . . . 2_556 ?
B5B C1 B4B B3B -140.0(7) . . . . ?
B5B B1B B2B C1 32.2(6) . . . . ?
B5B B1B B2B C1 96.7(14) 2_556 . . . ?
B5B B1B B2B B3B 62.6(15) 2_556 . . . ?
B5B B1B B2B B3B -1.9(10) . . . . ?
B5B B1B B2B B3B -65.2(13) . . . 2_556 ?
B5B B1B B2B B3B -1(2) 2_556 . . 2_556 ?
B5B B1B B2B B4B -102.9(9) . . . 2_556 ?
B5B B1B B2B B4B -38.4(13) 2_556 . . 2_556 ?
B5B B1B B5B C1 -135.4(7) 2_556 . . . ?
B5B B1B B5B B1B -37.1(13) 2_556 . . 2_556 ?
B5B B1B B5B B4B -100.5(8) 2_556 . . . ?
