#------------------------------------------------------------------------------
#$Date: 2025-07-06 15:58:29 +0300 (Sun, 06 Jul 2025) $
#$Revision: 300427 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/46/7134609.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_7134609
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                 92.085(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.7581(4)
_cell_length_b                   13.3559(4)
_cell_length_c                   17.2080(4)
_cell_measurement_reflns_used    5056
_cell_measurement_temperature    300.02(10)
_cell_measurement_theta_max      71.8790
_cell_measurement_theta_min      4.7040
_cell_volume                     4308.29(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      300.02(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.980
_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      -0.0182309000
_diffrn_orient_matrix_UB_12      -0.0844067000
_diffrn_orient_matrix_UB_13      -0.0583891000
_diffrn_orient_matrix_UB_21      0.0026169000
_diffrn_orient_matrix_UB_22      -0.0767383000
_diffrn_orient_matrix_UB_23      0.0669383000
_diffrn_orient_matrix_UB_31      -0.0800914000
_diffrn_orient_matrix_UB_32      0.0164813000
_diffrn_orient_matrix_UB_33      0.0121468000
_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  0.0255
_diffrn_reflns_av_unetI/netI     0.0224
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            20101
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.407
_diffrn_reflns_theta_min         4.064
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.839
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61484
_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    1.393
_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         0.601
_refine_diff_density_min         -0.279
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     358
_refine_ls_number_reflns         4173
_refine_ls_number_restraints     145
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0428
_refine_ls_R_factor_gt           0.0338
_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)+(0.0682P)²+1.1251P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1012
_refine_ls_wR_factor_ref         0.1084
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3188
_reflns_number_total             4173
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5cc02620b2.cif
_cod_data_source_block           scl0470_tjc_mof_vt_2_16_300_00
_cod_depositor_comments
'Adding full bibliography for 7134590--7134613.cif.'
_cod_database_code               7134609
_shelx_shelxl_version_number     2019/3
_chemical_oxdiff_formula         'C16 H13 B5 N1 O4  Zn'
_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 1.958
_oxdiff_exptl_absorpt_empirical_full_min 0.672
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 0.42166(2) 0.74969(2) 0.74676(2) 0.02720(12) Uani 1 1 d . . . . .
O1 O 0.44432(7) 0.64977(11) 0.83260(8) 0.0503(4) Uani 1 1 d . . . . .
O2 O 0.56340(7) 0.64195(11) 0.83471(8) 0.0472(3) Uani 1 1 d . . . . .
O3 O 0.44118(7) 0.85102(11) 0.66268(8) 0.0475(3) Uani 1 1 d . . . . .
O4 O 0.56035(7) 0.85711(11) 0.67062(8) 0.0494(4) Uani 1 1 d . . . . .
O5 O 0.24958(11) 1.00648(17) 0.41954(13) 0.0844(6) Uani 1 1 d . . . . .
N1 N 0.31219(9) 0.74921(10) 0.74621(10) 0.0340(4) Uani 1 1 d . . . . .
N2A N 0.2455(9) 0.9829(6) 0.5488(5) 0.079(2) Uani 0.555(6) 1 d D . P A 1
N2B N 0.2504(11) 1.0232(9) 0.5488(6) 0.087(3) Uani 0.445(6) 1 d D . P A 2
C1 C 0.08289(9) 0.75014(12) 0.74772(12) 0.0366(5) Uani 1 1 d . . . . .
C2 C 0.16337(11) 0.74993(12) 0.74678(13) 0.0369(4) Uani 1 1 d . . . . .
C3 C 0.20372(8) 0.81842(15) 0.78973(12) 0.0462(5) Uani 1 1 d . . . . .
H3 H 0.181353 0.866230 0.819672 0.055 Uiso 1 1 calc R U . . .
C4 C 0.27704(8) 0.81566(15) 0.78807(11) 0.0437(4) Uani 1 1 d . . . . .
H4 H 0.303172 0.862232 0.817460 0.052 Uiso 1 1 calc R U . . .
C5 C 0.27395(8) 0.68294(15) 0.70489(11) 0.0442(5) Uani 1 1 d . . . . .
H5 H 0.297915 0.636144 0.675507 0.053 Uiso 1 1 calc R U . . .
C6 C 0.20033(8) 0.68029(15) 0.70353(12) 0.0460(5) Uani 1 1 d . . . . .
H6 H 0.175655 0.632396 0.673968 0.055 Uiso 1 1 calc R U . . .
C7 C 0.50333(9) 0.62134(14) 0.86112(10) 0.0374(4) Uani 1 1 d . . . . .
C8 C 0.50198(9) 0.55842(14) 0.93292(10) 0.0355(4) Uani 1 1 d . . . . .
C9 C 0.43922(10) 0.54722(17) 0.97240(12) 0.0491(5) Uani 1 1 d . . . . .
H9 H 0.397884 0.578963 0.953841 0.059 Uiso 1 1 calc R U . . .
C10 C 0.43746(10) 0.48958(16) 1.03883(11) 0.0467(5) Uani 1 1 d . . . . .
H10 H 0.395049 0.483082 1.064737 0.056 Uiso 1 1 calc R U . . .
C11 C 0.50085(9) 0.87860(13) 0.63926(10) 0.0372(4) Uani 1 1 d . . . . .
C12 C 0.50047(9) 0.94181(14) 0.56733(10) 0.0358(4) Uani 1 1 d . . . . .
C13 C 0.56374(10) 0.97034(18) 0.53490(12) 0.0527(6) Uani 1 1 d . . . . .
H13 H 0.607042 0.950913 0.558258 0.063 Uiso 1 1 calc R U . . .
C14 C 0.56293(10) 1.02750(18) 0.46803(12) 0.0524(6) Uani 1 1 d . . . . .
H14 H 0.605834 1.045581 0.446505 0.063 Uiso 1 1 calc R U . . .
C15A C 0.2507(3) 1.0361(7) 0.4872(4) 0.0695(16) Uani 0.555(6) 1 d D . P A 1
H15A H 0.255891 1.104767 0.494509 0.083 Uiso 0.555(6) 1 calc R U P A 1
C15B C 0.2466(3) 0.9740(8) 0.4849(4) 0.0654(18) Uani 0.445(6) 1 d D . P A 2
H15B H 0.241033 0.905033 0.489346 0.079 Uiso 0.445(6) 1 calc R U P A 2
C16A C 0.2537(8) 1.0213(15) 0.6280(6) 0.145(6) Uani 0.555(6) 1 d D . P A 1
H16A H 0.212771 1.002914 0.656763 0.217 Uiso 0.555(6) 1 calc R U P A 1
H16B H 0.257803 1.092875 0.626647 0.217 Uiso 0.555(6) 1 calc R U P A 1
H16C H 0.295840 0.993237 0.652692 0.217 Uiso 0.555(6) 1 calc R U P A 1
C16B C 0.2362(10) 0.9823(18) 0.6258(8) 0.144(7) Uani 0.445(6) 1 d D . P A 2
H16D H 0.274743 0.999486 0.661588 0.216 Uiso 0.445(6) 1 calc R U P A 2
H16E H 0.232047 0.910805 0.622494 0.216 Uiso 0.445(6) 1 calc R U P A 2
H16F H 0.192517 1.009942 0.643829 0.216 Uiso 0.445(6) 1 calc R U P A 2
C17A C 0.2375(3) 0.8755(5) 0.5420(5) 0.122(3) Uani 0.555(6) 1 d D . P A 1
H17A H 0.266291 0.843240 0.581924 0.183 Uiso 0.555(6) 1 calc R U P A 1
H17B H 0.252510 0.854149 0.491922 0.183 Uiso 0.555(6) 1 calc R U P A 1
H17C H 0.188364 0.857790 0.547761 0.183 Uiso 0.555(6) 1 calc R U P A 1
C17B C 0.2594(4) 1.1299(7) 0.5462(6) 0.122(3) Uani 0.445(6) 1 d D . P A 2
H17D H 0.258138 1.151793 0.492988 0.184 Uiso 0.445(6) 1 calc R U P A 2
H17E H 0.304502 1.147613 0.570576 0.184 Uiso 0.445(6) 1 calc R U P A 2
H17F H 0.221656 1.161742 0.573152 0.184 Uiso 0.445(6) 1 calc R U P A 2
B1A B 0.04121(16) 0.8583(3) 0.7755(4) 0.0506(12) Uani 0.809(10) 1 d . . P B 3
H1A H 0.068822 0.928276 0.791902 0.061 Uiso 0.809(10) 1 calc R U P B 3
B1B B 0.0401(8) 0.8174(16) 0.8164(12) 0.050(4) Uani 0.191(10) 1 d . . P B 4
H1B H 0.067566 0.862934 0.861624 0.060 Uiso 0.191(10) 1 calc R U P B 4
B2A B 0.04531(16) 0.7513(4) 0.8360(2) 0.0512(13) Uani 0.809(10) 1 d . . P B 3
H2A H 0.075661 0.751989 0.891946 0.061 Uiso 0.809(10) 1 calc R U P B 3
B2B B 0.0399(8) 0.6781(16) 0.8167(12) 0.051(4) Uani 0.191(10) 1 d . . P B 4
H2B H 0.067559 0.632226 0.861499 0.062 Uiso 0.191(10) 1 calc R U P B 4
B3A B 0.04182(17) 0.6431(3) 0.7754(4) 0.0516(12) Uani 0.809(10) 1 d . . P B 3
H3A H 0.069881 0.573458 0.791553 0.062 Uiso 0.809(10) 1 calc R U P B 3
B3B B 0.0387(7) 0.6417(14) 0.7244(16) 0.054(5) Uani 0.191(10) 1 d . . P B 4
H3B H 0.065754 0.572322 0.707713 0.065 Uiso 0.191(10) 1 calc R U P B 4
B4A B 0.03488(18) 0.6844(4) 0.6777(3) 0.0526(12) Uani 0.809(10) 1 d . . P B 3
H4A H 0.058301 0.641427 0.630441 0.063 Uiso 0.809(10) 1 calc R U P B 3
B4B B 0.0380(7) 0.7463(18) 0.6644(10) 0.054(5) Uani 0.191(10) 1 d . . P B 4
H4B H 0.062274 0.744674 0.607172 0.065 Uiso 0.191(10) 1 calc R U P B 4
B5A B 0.03559(16) 0.8169(4) 0.6776(3) 0.0519(11) Uani 0.809(10) 1 d . . P B 3
H5A H 0.059807 0.859444 0.630568 0.062 Uiso 0.809(10) 1 calc R U P B 3
B5B B 0.0384(7) 0.8539(13) 0.7250(17) 0.053(5) Uani 0.191(10) 1 d . . P B 4
H5B H 0.065142 0.923588 0.708424 0.063 Uiso 0.191(10) 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 77.82(4) . 2_656 ?
O1 Zn1 O2 90.35(6) . 2_656 ?
O1 Zn1 O4 85.99(7) . 2_656 ?
O1 Zn1 N1 100.64(6) . . ?
O2 Zn1 Zn1 82.16(4) 2_656 2_656 ?
O2 Zn1 O4 162.57(6) 2_656 2_656 ?
O2 Zn1 N1 99.05(6) 2_656 . ?
O3 Zn1 Zn1 79.66(4) . 2_656 ?
O3 Zn1 O1 157.47(6) . . ?
O3 Zn1 O2 86.98(7) . 2_656 ?
O3 Zn1 O4 89.90(6) . 2_656 ?
O3 Zn1 N1 101.87(6) . . ?
O4 Zn1 Zn1 80.42(4) 2_656 2_656 ?
O4 Zn1 N1 98.37(6) 2_656 . ?
N1 Zn1 Zn1 178.07(5) . 2_656 ?
C7 O1 Zn1 130.13(12) . . ?
C7 O2 Zn1 123.36(12) . 2_656 ?
C11 O3 Zn1 127.64(12) . . ?
C11 O4 Zn1 125.64(12) . 2_656 ?
C4 N1 Zn1 120.66(12) . . ?
C5 N1 Zn1 121.65(12) . . ?
C5 N1 C4 117.69(16) . . ?
C15A N2A C16A 124.6(12) . . ?
C15A N2A C17A 119.6(9) . . ?
C17A N2A C16A 115.5(9) . . ?
C15B N2B C16B 125.4(14) . . ?
C15B N2B C17B 119.0(12) . . ?
C17B N2B C16B 115.1(12) . . ?
C2 C1 B1A 118.00(16) . . ?
C2 C1 B1B 120.2(5) . . ?
C2 C1 B2A 117.20(18) . . ?
C2 C1 B2B 119.5(5) . . ?
C2 C1 B3A 117.69(17) . . ?
C2 C1 B3B 118.2(5) . . ?
C2 C1 B4A 119.34(18) . . ?
C2 C1 B4B 118.2(5) . . ?
C2 C1 B5A 118.91(18) . . ?
C2 C1 B5B 119.6(5) . . ?
B1A C1 B5A 62.1(2) . . ?
B1B C1 B2B 65.2(11) . . ?
B1B C1 B3B 111.9(9) . . ?
B2A C1 B1A 62.3(2) . . ?
B2A C1 B3A 63.3(2) . . ?
B2A C1 B4A 114.1(2) . . ?
B2A C1 B5A 113.8(2) . . ?
B3A C1 B1A 114.4(3) . . ?
B3A C1 B4A 62.3(2) . . ?
B3A C1 B5A 113.9(2) . . ?
B3B C1 B2B 57.4(10) . . ?
B4A C1 B1A 113.1(2) . . ?
B4A C1 B5A 61.9(3) . . ?
B4B C1 B1B 112.6(8) . . ?
B4B C1 B2B 110.0(8) . . ?
B4B C1 B3B 62.4(10) . . ?
B4B C1 B5B 65.3(11) . . ?
B5B C1 B1B 58.5(10) . . ?
B5B C1 B2B 112.3(8) . . ?
B5B C1 B3B 114.7(11) . . ?
C3 C2 C1 121.37(16) . . ?
C3 C2 C6 116.99(18) . . ?
C6 C2 C1 121.63(17) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 C2 119.90(18) . . ?
C4 C3 H3 120.1 . . ?
N1 C4 C3 122.90(18) . . ?
N1 C4 H4 118.5 . . ?
C3 C4 H4 118.5 . . ?
N1 C5 H5 118.4 . . ?
N1 C5 C6 123.10(18) . . ?
C6 C5 H5 118.4 . . ?
C2 C6 H6 120.3 . . ?
C5 C6 C2 119.41(18) . . ?
C5 C6 H6 120.3 . . ?
O1 C7 O2 125.52(16) . . ?
O1 C7 C8 116.92(15) . . ?
O2 C7 C8 117.56(15) . . ?
C9 C8 C7 120.32(16) . . ?
C10 C8 C7 120.98(15) 5_667 . ?
C10 C8 C9 118.70(17) 5_667 . ?
C8 C9 H9 119.6 . . ?
C10 C9 C8 120.79(17) . . ?
C10 C9 H9 119.6 . . ?
C8 C10 C9 120.52(17) 5_667 . ?
C8 C10 H10 119.7 5_667 . ?
C9 C10 H10 119.7 . . ?
O3 C11 C12 116.88(15) . . ?
O4 C11 O3 125.63(16) . . ?
O4 C11 C12 117.49(15) . . ?
C13 C12 C11 120.68(16) . . ?
C14 C12 C11 120.70(15) 5_676 . ?
C14 C12 C13 118.62(17) 5_676 . ?
C12 C13 H13 119.8 . . ?
C14 C13 C12 120.33(17) . . ?
C14 C13 H13 119.8 . . ?
C12 C14 C13 121.03(17) 5_676 . ?
C12 C14 H14 119.5 5_676 . ?
C13 C14 H14 119.5 . . ?
O5 C15A N2A 127.2(10) . . ?
O5 C15A H15A 116.4 . . ?
N2A C15A H15A 116.4 . . ?
O5 C15B N2B 127.7(12) . . ?
O5 C15B H15B 116.2 . . ?
N2B C15B H15B 116.2 . . ?
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 105.2(3) . 2_556 ?
C1 B1A H1A 124.8 . . ?
C1 B1A B2A 58.28(18) . . ?
C1 B1A B5A 104.5(3) . 2_556 ?
C1 B1A B5A 59.00(19) . . ?
B1A B1A H1A 121.8 2_556 . ?
B1A B1A B2A 108.3(2) 2_556 . ?
B1A B1A B5A 60.1(4) 2_556 . ?
B2A B1A H1A 121.7 . . ?
B2A B1A B5A 107.9(3) . . ?
B5A B1A H1A 122.2 2_556 . ?
B5A B1A H1A 121.3 . . ?
B5A B1A B2A 59.8(3) 2_556 . ?
B5A B1A B5A 108.4(3) 2_556 . ?
C1 B1B H1B 124.1 . . ?
C1 B1B B2B 58.4(8) . . ?
C1 B1B B4B 104.9(12) . 2_556 ?
B2B B1B H1B 123.5 . . ?
B4B B1B H1B 121.9 2_556 . ?
B4B B1B B2B 57.7(12) 2_556 . ?
B5B B1B C1 59.2(8) . . ?
B5B B1B C1 106.5(14) 2_556 . ?
B5B B1B H1B 121.2 2_556 . ?
B5B B1B H1B 120.3 . . ?
B5B B1B B2B 106.7(10) 2_556 . ?
B5B B1B B2B 107.3(11) . . ?
B5B B1B B5B 61.5(15) . 2_556 ?
C1 B2A B1A 59.41(18) . . ?
C1 B2A H2A 124.3 . . ?
C1 B2A B3A 58.40(18) . . ?
C1 B2A B4A 104.8(3) . 2_556 ?
C1 B2A B5A 105.6(3) . 2_556 ?
B1A B2A H2A 121.2 . . ?
B1A B2A B3A 108.1(3) . . ?
B3A B2A H2A 121.7 . . ?
B4A B2A B1A 108.2(2) 2_556 . ?
B4A B2A H2A 122.3 2_556 . ?
B4A B2A B3A 59.8(3) 2_556 . ?
B5A B2A B1A 60.1(3) 2_556 . ?
B5A B2A H2A 121.9 2_556 . ?
B5A B2A B3A 108.2(2) 2_556 . ?
C1 B2B B1B 56.4(7) . . ?
C1 B2B H2B 124.5 . . ?
C1 B2B B4B 104.3(12) . 2_556 ?
B1B B2B H2B 123.9 . . ?
B3B B2B C1 60.2(8) . . ?
B3B B2B C1 107.0(14) 2_556 . ?
B3B B2B B1B 106.8(11) 2_556 . ?
B3B B2B B1B 106.9(12) . . ?
B3B B2B H2B 119.9 . . ?
B3B B2B H2B 121.1 2_556 . ?
B4B B2B B1B 59.0(12) 2_556 . ?
B4B B2B H2B 122.0 2_556 . ?
C1 B3A B2A 58.34(18) . . ?
C1 B3A B3A 105.4(3) . 2_556 ?
C1 B3A H3A 124.4 . . ?
C1 B3A B4A 104.5(3) . 2_556 ?
C1 B3A B4A 59.36(19) . . ?
B2A B3A H3A 122.0 . . ?
B3A B3A B2A 107.6(2) 2_556 . ?
B3A B3A H3A 122.2 2_556 . ?
B3A B3A B4A 59.8(4) 2_556 . ?
B4A B3A B2A 107.7(3) . . ?
B4A B3A B2A 59.4(3) 2_556 . ?
B4A B3A H3A 122.6 2_556 . ?
B4A B3A H3A 121.5 . . ?
B4A B3A B4A 107.7(3) 2_556 . ?
C1 B3B B3B 106.8(13) . 2_556 ?
C1 B3B H3B 123.4 . . ?
C1 B3B B4B 56.7(8) . . ?
B2B B3B C1 105.3(14) 2_556 . ?
B2B B3B C1 62.4(8) . . ?
B2B B3B H3B 120.3 . . ?
B2B B3B H3B 122.7 2_556 . ?
B2B B3B B4B 109.4(12) . . ?
B2B B3B B4B 62.1(15) 2_556 . ?
B3B B3B H3B 122.6 2_556 . ?
B3B B3B B4B 108.4(10) 2_556 . ?
B4B B3B H3B 121.1 . . ?
C1 B4A B2A 105.0(3) . 2_556 ?
C1 B4A B3A 58.30(19) . . ?
C1 B4A B3A 104.7(3) . 2_556 ?
C1 B4A H4A 124.9 . . ?
C1 B4A B5A 59.11(18) . . ?
B2A B4A B3A 108.6(2) 2_556 . ?
B2A B4A H4A 121.9 2_556 . ?
B2A B4A B5A 59.9(3) 2_556 . ?
B3A B4A B3A 60.0(4) 2_556 . ?
B3A B4A H4A 122.0 2_556 . ?
B3A B4A H4A 121.5 . . ?
B3A B4A B5A 108.6(3) 2_556 . ?
B5A B4A B3A 108.2(3) . . ?
B5A B4A H4A 121.2 . . ?
C1 B4B B1B 102.7(13) . 2_556 ?
C1 B4B B2B 104.9(13) . 2_556 ?
C1 B4B B3B 60.8(8) . . ?
C1 B4B H4B 124.6 . . ?
C1 B4B B5B 57.9(8) . . ?
B1B B4B H4B 123.0 2_556 . ?
B2B B4B H4B 121.9 2_556 . ?
B2B B4B B5B 107.2(10) 2_556 . ?
B3B B4B H4B 121.5 . . ?
B3B B4B B5B 107.6(13) . . ?
B5B B4B H4B 123.2 . . ?
C1 B5A B1A 58.90(18) . . ?
C1 B5A B1A 104.5(3) . 2_556 ?
C1 B5A B2A 104.8(3) . 2_556 ?
C1 B5A B4A 58.99(19) . . ?
C1 B5A H5A 124.6 . . ?
B1A B5A B1A 59.3(3) 2_556 . ?
B1A B5A B4A 107.8(3) 2_556 . ?
B1A B5A H5A 122.7 2_556 . ?
B1A B5A H5A 121.7 . . ?
B2A B5A B1A 107.6(2) 2_556 . ?
B2A B5A B4A 59.7(3) 2_556 . ?
B2A B5A H5A 122.4 2_556 . ?
B4A B5A B1A 108.1(3) . . ?
B4A B5A H5A 121.4 . . ?
C1 B5B B1B 106.4(14) . 2_556 ?
C1 B5B B4B 56.8(8) . . ?
C1 B5B B5B 108.0(13) . 2_556 ?
C1 B5B H5B 122.6 . . ?
B1B B5B C1 62.3(8) . . ?
B1B B5B B4B 108.7(11) . . ?
B1B B5B B4B 62.1(15) 2_556 . ?
B1B B5B B5B 60.4(17) . 2_556 ?
B1B B5B B5B 58.1(10) 2_556 2_556 ?
B1B B5B H5B 120.4 . . ?
B1B B5B H5B 122.3 2_556 . ?
B4B B5B H5B 121.6 . . ?
B5B B5B B4B 108.1(11) 2_556 . ?
B5B B5B H5B 122.2 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 2.9369(4) 2_656 ?
Zn1 O1 2.0244(13) . ?
Zn1 O2 2.0354(13) 2_656 ?
Zn1 O3 2.0242(13) . ?
Zn1 O4 2.0392(13) 2_656 ?
Zn1 N1 2.0533(17) . ?
O1 C7 1.253(2) . ?
O2 C7 1.261(2) . ?
O3 C11 1.258(2) . ?
O4 C11 1.255(2) . ?
O5 C15A 1.229(8) . ?
O5 C15B 1.209(9) . ?
N1 C4 1.333(2) . ?
N1 C5 1.329(2) . ?
N2A C15A 1.283(9) . ?
N2A C16A 1.459(11) . ?
N2A C17A 1.446(9) . ?
N2B C15B 1.281(11) . ?
N2B C16B 1.466(12) . ?
N2B C17B 1.437(11) . ?
C1 C2 1.510(3) . ?
C1 B1A 1.719(4) . ?
C1 B1B 1.708(14) . ?
C1 B2A 1.698(4) . ?
C1 B2B 1.747(15) . ?
C1 B3A 1.700(4) . ?
C1 B3B 1.710(15) . ?
C1 B4A 1.719(4) . ?
C1 B4B 1.637(17) . ?
C1 B5A 1.721(4) . ?
C1 B5B 1.657(15) . ?
C2 C3 1.384(3) . ?
C2 C6 1.392(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.377(2) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C5 C6 1.381(2) . ?
C6 H6 0.9300 . ?
C7 C8 1.495(2) . ?
C8 C9 1.389(2) . ?
C8 C10 1.378(2) 5_667 ?
C9 H9 0.9300 . ?
C9 C10 1.380(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.498(2) . ?
C12 C13 1.383(3) . ?
C12 C14 1.378(3) 5_676 ?
C13 H13 0.9300 . ?
C13 C14 1.381(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 1.751(8) 2_556 ?
B1A H1A 1.1000 . ?
B1A B2A 1.768(6) . ?
B1A B5A 1.766(7) 2_556 ?
B1A B5A 1.774(6) . ?
B1B H1B 1.1000 . ?
B1B B2B 1.86(3) . ?
B1B B4B 1.79(3) 2_556 ?
B1B B5B 1.69(3) 2_556 ?
B1B B5B 1.65(3) . ?
B2A H2A 1.1000 . ?
B2A B3A 1.782(6) . ?
B2A B4A 1.758(6) 2_556 ?
B2A B5A 1.760(6) 2_556 ?
B2B H2B 1.1000 . ?
B2B B3B 1.66(3) . ?
B2B B3B 1.68(3) 2_556 ?
B2B B4B 1.76(3) 2_556 ?
B3A B3A 1.768(9) 2_556 ?
B3A H3A 1.1000 . ?
B3A B4A 1.764(7) 2_556 ?
B3A B4A 1.770(6) . ?
B3B B3B 1.72(4) 2_556 ?
B3B H3B 1.1000 . ?
B3B B4B 1.74(3) . ?
B4A H4A 1.1000 . ?
B4A B5A 1.769(7) . ?
B4B H4B 1.1000 . ?
B4B B5B 1.78(3) . ?
B5A H5A 1.1000 . ?
B5B B5B 1.70(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 -9.0(3) . . . . ?
Zn1 O1 C7 C8 170.46(12) . . . . ?
Zn1 O2 C7 O1 13.3(3) 2_656 . . . ?
Zn1 O2 C7 C8 -166.15(12) 2_656 . . . ?
Zn1 O3 C11 O4 -9.4(3) . . . . ?
Zn1 O3 C11 C12 170.06(12) . . . . ?
Zn1 O4 C11 O3 13.5(3) 2_656 . . . ?
Zn1 O4 C11 C12 -165.91(12) 2_656 . . . ?
Zn1 N1 C4 C3 -179.95(16) . . . . ?
Zn1 N1 C5 C6 179.70(16) . . . . ?
O1 C7 C8 C9 -10.5(3) . . . . ?
O1 C7 C8 C10 169.40(19) . . . 5_667 ?
O2 C7 C8 C9 168.98(19) . . . . ?
O2 C7 C8 C10 -11.1(3) . . . 5_667 ?
O3 C11 C12 C13 -176.07(19) . . . . ?
O3 C11 C12 C14 3.7(3) . . . 5_676 ?
O4 C11 C12 C13 3.4(3) . . . . ?
O4 C11 C12 C14 -176.8(2) . . . 5_676 ?
N1 C5 C6 C2 0.3(3) . . . . ?
C1 C2 C3 C4 179.48(19) . . . . ?
C1 C2 C6 C5 -179.70(19) . . . . ?
C1 B1A B2A B3A -33.55(19) . . . . ?
C1 B1A B2A B4A -96.8(3) . . . 2_556 ?
C1 B1A B2A B5A -134.6(2) . . . 2_556 ?
C1 B1A B5A B1A 134.28(19) . . . 2_556 ?
C1 B1A B5A B2A 97.0(3) . . . 2_556 ?
C1 B1A B5A B4A 33.87(19) . . . . ?
C1 B1B B2B B3B -34.3(8) . . . . ?
C1 B1B B2B B3B -99.6(17) . . . 2_556 ?
C1 B1B B2B B4B -138.1(12) . . . 2_556 ?
C1 B1B B5B B1B 99.6(16) . . . 2_556 ?
C1 B1B B5B B4B 33.8(8) . . . . ?
C1 B1B B5B B5B 134.4(8) . . . 2_556 ?
C1 B2A B3A B3A -97.5(4) . . . 2_556 ?
C1 B2A B3A B4A -34.41(19) . . . . ?
C1 B2A B3A B4A -135.0(2) . . . 2_556 ?
C1 B2B B3B B2B -98.6(16) . . . 2_556 ?
C1 B2B B3B B3B -133.3(8) . . . 2_556 ?
C1 B2B B3B B4B -32.8(9) . . . . ?
C1 B3A B4A B2A -96.5(3) . . . 2_556 ?
C1 B3A B4A B3A -134.5(2) . . . 2_556 ?
C1 B3A B4A B5A -33.01(19) . . . . ?
C1 B3B B4B B1B -94.9(14) . . . 2_556 ?
C1 B3B B4B B2B -134.9(11) . . . 2_556 ?
C1 B3B B4B B5B -35.4(8) . . . . ?
C1 B4A B5A B1A -33.83(19) . . . . ?
C1 B4A B5A B1A -96.5(4) . . . 2_556 ?
C1 B4A B5A B2A -134.1(3) . . . 2_556 ?
C1 B4B B5B B1B -136.7(11) . . . 2_556 ?
C1 B4B B5B B1B -36.1(9) . . . . ?
C1 B4B B5B B5B -100(2) . . . 2_556 ?
C2 C1 B1A B1A 149.8(3) . . . 2_556 ?
C2 C1 B1A B2A -107.8(2) . . . . ?
C2 C1 B1A B5A -147.3(3) . . . 2_556 ?
C2 C1 B1A B5A 109.8(2) . . . . ?
C2 C1 B1B B2B -111.0(8) . . . . ?
C2 C1 B1B B4B -146.7(9) . . . 2_556 ?
C2 C1 B1B B5B 108.3(8) . . . . ?
C2 C1 B1B B5B 149.2(10) . . . 2_556 ?
C2 C1 B2A B1A 109.0(2) . . . . ?
C2 C1 B2A B3A -109.0(2) . . . . ?
C2 C1 B2A B4A -148.3(2) . . . 2_556 ?
C2 C1 B2A B5A 148.9(2) . . . 2_556 ?
C2 C1 B2B B1B 112.0(7) . . . . ?
C2 C1 B2B B3B -148.8(11) . . . 2_556 ?
C2 C1 B2B B3B -106.4(8) . . . . ?
C2 C1 B2B B4B 148.3(9) . . . 2_556 ?
C2 C1 B3A B2A 108.3(2) . . . . ?
C2 C1 B3A B3A -150.2(3) . . . 2_556 ?
C2 C1 B3A B4A 147.3(3) . . . 2_556 ?
C2 C1 B3A B4A -110.5(2) . . . . ?
C2 C1 B3B B2B -149.5(11) . . . 2_556 ?
C2 C1 B3B B2B 108.6(8) . . . . ?
C2 C1 B3B B3B 149.7(13) . . . 2_556 ?
C2 C1 B3B B4B -109.0(7) . . . . ?
C2 C1 B4A B2A -149.2(2) . . . 2_556 ?
C2 C1 B4A B3A 147.6(3) . . . 2_556 ?
C2 C1 B4A B3A 107.9(2) . . . . ?
C2 C1 B4A B5A -109.2(2) . . . . ?
C2 C1 B4B B1B -147.6(8) . . . 2_556 ?
C2 C1 B4B B2B 147.1(9) . . . 2_556 ?
C2 C1 B4B B3B 109.0(7) . . . . ?
C2 C1 B4B B5B -111.7(6) . . . . ?
C2 C1 B5A B1A -108.3(2) . . . . ?
C2 C1 B5A B1A -147.8(3) . . . 2_556 ?
C2 C1 B5A B2A 149.8(2) . . . 2_556 ?
C2 C1 B5A B4A 109.9(2) . . . . ?
C2 C1 B5B B1B -109.3(7) . . . . ?
C2 C1 B5B B1B 148.9(10) . . . 2_556 ?
C2 C1 B5B B4B 109.7(8) . . . . ?
C2 C1 B5B B5B -150.1(15) . . . 2_556 ?
C2 C3 C4 N1 0.2(3) . . . . ?
C3 C2 C6 C5 -0.4(3) . . . . ?
C4 N1 C5 C6 0.1(3) . . . . ?
C5 N1 C4 C3 -0.3(3) . . . . ?
C6 C2 C3 C4 0.2(3) . . . . ?
C7 C8 C9 C10 -179.80(19) . . . . ?
C8 C9 C10 C8 -0.3(4) . . . 5_667 ?
C10 C8 C9 C10 0.3(4) 5_667 . . . ?
C11 C12 C13 C14 179.2(2) . . . . ?
C12 C13 C14 C12 0.7(4) . . . 5_676 ?
C14 C12 C13 C14 -0.7(4) 5_676 . . . ?
C16A N2A C15A O5 174.2(12) . . . . ?
C16B N2B C15B O5 170.6(15) . . . . ?
C17A N2A C15A O5 0.1(19) . . . . ?
C17B N2B C15B O5 0(2) . . . . ?
B1A C1 C2 C3 21.1(4) . . . . ?
B1A C1 C2 C6 -159.6(3) . . . . ?
B1A C1 B2A B3A 141.9(2) . . . . ?
B1A C1 B2A B4A 102.7(3) . . . 2_556 ?
B1A C1 B2A B5A 39.9(3) . . . 2_556 ?
B1A C1 B3A B2A -36.9(3) . . . . ?
B1A C1 B3A B3A 64.6(5) . . . 2_556 ?
B1A C1 B3A B4A 104.4(3) . . . . ?
B1A C1 B3A B4A 2.2(5) . . . 2_556 ?
B1A C1 B4A B2A -3.6(4) . . . 2_556 ?
B1A C1 B4A B3A -106.5(3) . . . . ?
B1A C1 B4A B3A -66.8(4) . . . 2_556 ?
B1A C1 B4A B5A 36.4(3) . . . . ?
B1A C1 B5A B1A -39.5(2) . . . 2_556 ?
B1A C1 B5A B2A -101.9(3) . . . 2_556 ?
B1A C1 B5A B4A -141.8(2) . . . . ?
B1A B1A B2A C1 96.9(4) 2_556 . . . ?
B1A B1A B2A B3A 63.4(4) 2_556 . . . ?
B1A B1A B2A B4A 0.1(6) 2_556 . . 2_556 ?
B1A B1A B2A B5A -37.7(4) 2_556 . . 2_556 ?
B1A B1A B5A C1 -134.28(19) 2_556 . . . ?
B1A B1A B5A B2A -37.3(3) 2_556 . . 2_556 ?
B1A B1A B5A B4A -100.4(2) 2_556 . . . ?
B1A B2A B3A C1 33.96(19) . . . . ?
B1A B2A B3A B3A -63.5(4) . . . 2_556 ?
B1A B2A B3A B4A -101.0(3) . . . 2_556 ?
B1A B2A B3A B4A -0.5(3) . . . . ?
B1B C1 C2 C3 -13.4(10) . . . . ?
B1B C1 C2 C6 165.8(10) . . . . ?
B1B C1 B2B B3B 99.2(15) . . . 2_556 ?
B1B C1 B2B B3B 141.5(10) . . . . ?
B1B C1 B2B B4B 36.2(13) . . . 2_556 ?
B1B C1 B3B B2B 64(2) . . . 2_556 ?
B1B C1 B3B B2B -37.5(13) . . . . ?
B1B C1 B3B B3B 4(2) . . . 2_556 ?
B1B C1 B3B B4B 104.9(11) . . . . ?
B1B C1 B4B B1B -0.3(12) . . . 2_556 ?
B1B C1 B4B B2B -65.6(14) . . . 2_556 ?
B1B C1 B4B B3B -103.8(10) . . . . ?
B1B C1 B4B B5B 35.6(10) . . . . ?
B1B C1 B5B B1B -101.8(13) . . . 2_556 ?
B1B C1 B5B B4B -141.0(10) . . . . ?
B1B C1 B5B B5B -40.8(17) . . . 2_556 ?
B1B B2B B3B C1 32.8(8) . . . . ?
B1B B2B B3B B2B -65.8(17) . . . 2_556 ?
B1B B2B B3B B3B -100.5(9) . . . 2_556 ?
B1B B2B B3B B4B 0.0(13) . . . . ?
B1B B4B B5B C1 136.7(11) 2_556 . . . ?
B1B B4B B5B B1B 100.7(11) 2_556 . . . ?
B1B B4B B5B B5B 36.7(17) 2_556 . . 2_556 ?
B2A C1 C2 C3 -50.3(3) . . . . ?
B2A C1 C2 C6 128.9(3) . . . . ?
B2A C1 B1A B1A -102.4(4) . . . 2_556 ?
B2A C1 B1A B5A -39.5(3) . . . 2_556 ?
B2A C1 B1A B5A -142.4(2) . . . . ?
B2A C1 B3A B3A 101.5(4) . . . 2_556 ?
B2A C1 B3A B4A 141.3(2) . . . . ?
B2A C1 B3A B4A 39.0(3) . . . 2_556 ?
B2A C1 B4A B2A 65.1(3) . . . 2_556 ?
B2A C1 B4A B3A 2.0(4) . . . 2_556 ?
B2A C1 B4A B3A -37.7(2) . . . . ?
B2A C1 B4A B5A 105.2(2) . . . . ?
B2A C1 B5A B1A 36.1(2) . . . . ?
B2A C1 B5A B1A -3.3(4) . . . 2_556 ?
B2A C1 B5A B2A -65.8(3) . . . 2_556 ?
B2A C1 B5A B4A -105.7(2) . . . . ?
B2A B1A B5A C1 -33.01(19) . . . . ?
B2A B1A B5A B1A 101.3(2) . . . 2_556 ?
B2A B1A B5A B2A 64.0(4) . . . 2_556 ?
B2A B1A B5A B4A 0.9(3) . . . . ?
B2A B3A B4A C1 33.99(19) . . . . ?
B2A B3A B4A B2A -62.5(4) . . . 2_556 ?
B2A B3A B4A B3A -100.5(2) . . . 2_556 ?
B2A B3A B4A B5A 1.0(3) . . . . ?
B2A B4A B5A C1 134.1(3) 2_556 . . . ?
B2A B4A B5A B1A 100.2(3) 2_556 . . . ?
B2A B4A B5A B1A 37.6(3) 2_556 . . 2_556 ?
B2B C1 C2 C3 -90.2(10) . . . . ?
B2B C1 C2 C6 89.1(10) . . . . ?
B2B C1 B1B B4B -35.7(13) . . . 2_556 ?
B2B C1 B1B B5B -140.7(10) . . . . ?
B2B C1 B1B B5B -99.8(15) . . . 2_556 ?
B2B C1 B3B B2B 101.9(15) . . . 2_556 ?
B2B C1 B3B B3B 41.0(16) . . . 2_556 ?
B2B C1 B3B B4B 142.3(11) . . . . ?
B2B C1 B4B B1B 70.3(13) . . . 2_556 ?
B2B C1 B4B B2B 5.0(12) . . . 2_556 ?
B2B C1 B4B B3B -33.2(10) . . . . ?
B2B C1 B4B B5B 106.1(9) . . . . ?
B2B C1 B5B B1B 38.4(13) . . . . ?
B2B C1 B5B B1B -63(2) . . . 2_556 ?
B2B C1 B5B B4B -102.6(11) . . . . ?
B2B C1 B5B B5B -2(2) . . . 2_556 ?
B2B B1B B5B C1 -34.4(8) . . . . ?
B2B B1B B5B B1B 65.2(16) . . . 2_556 ?
B2B B1B B5B B4B -0.6(13) . . . . ?
B2B B1B B5B B5B 100.0(9) . . . 2_556 ?
B2B B3B B4B C1 134.9(11) 2_556 . . . ?
B2B B3B B4B C1 35.1(9) . . . . ?
B2B B3B B4B B1B 40.0(14) 2_556 . . 2_556 ?
B2B B3B B4B B1B -59.9(17) . . . 2_556 ?
B2B B3B B4B B2B -99.9(13) . . . 2_556 ?
B2B B3B B4B B5B 99.5(12) 2_556 . . . ?
B2B B3B B4B B5B -0.3(14) . . . . ?
B2B B4B B5B C1 97.2(15) 2_556 . . . ?
B2B B4B B5B B1B -39.6(14) 2_556 . . 2_556 ?
B2B B4B B5B B1B 61.1(17) 2_556 . . . ?
B2B B4B B5B B5B -3(3) 2_556 . . 2_556 ?
B3A C1 C2 C3 -122.7(3) . . . . ?
B3A C1 C2 C6 56.5(4) . . . . ?
B3A C1 B1A B1A -65.2(5) . . . 2_556 ?
B3A C1 B1A B2A 37.2(3) . . . . ?
B3A C1 B1A B5A -2.2(5) . . . 2_556 ?
B3A C1 B1A B5A -105.2(3) . . . . ?
B3A C1 B2A B1A -141.9(2) . . . . ?
B3A C1 B2A B4A -39.2(3) . . . 2_556 ?
B3A C1 B2A B5A -102.0(3) . . . 2_556 ?
B3A C1 B4A B2A 102.9(3) . . . 2_556 ?
B3A C1 B4A B3A 39.7(3) . . . 2_556 ?
B3A C1 B4A B5A 142.9(2) . . . . ?
B3A C1 B5A B1A 66.6(4) . . . 2_556 ?
B3A C1 B5A B1A 106.1(3) . . . . ?
B3A C1 B5A B2A 4.2(4) . . . 2_556 ?
B3A C1 B5A B4A -35.7(3) . . . . ?
B3A B3A B4A C1 134.5(2) 2_556 . . . ?
B3A B3A B4A B2A 38.0(3) 2_556 . . 2_556 ?
B3A B3A B4A B5A 101.5(2) 2_556 . . . ?
B3A B4A B5A C1 96.3(4) 2_556 . . . ?
B3A B4A B5A C1 32.69(19) . . . . ?
B3A B4A B5A B1A -1.1(3) . . . . ?
B3A B4A B5A B1A -63.8(4) . . . 2_556 ?
B3A B4A B5A B1A -0.1(5) 2_556 . . 2_556 ?
B3A B4A B5A B1A 62.5(4) 2_556 . . . ?
B3A B4A B5A B2A -37.7(3) 2_556 . . 2_556 ?
B3A B4A B5A B2A -101.4(3) . . . 2_556 ?
B3B C1 C2 C3 -156.6(12) . . . . ?
B3B C1 C2 C6 22.6(12) . . . . ?
B3B C1 B1B B2B 34.4(11) . . . . ?
B3B C1 B1B B4B -1.4(17) . . . 2_556 ?
B3B C1 B1B B5B -106.3(14) . . . . ?
B3B C1 B1B B5B -65.4(19) . . . 2_556 ?
B3B C1 B2B B1B -141.5(10) . . . . ?
B3B C1 B2B B3B -42.3(12) . . . 2_556 ?
B3B C1 B2B B4B -105.3(13) . . . 2_556 ?
B3B C1 B4B B1B 103.5(12) . . . 2_556 ?
B3B C1 B4B B2B 38.2(11) . . . 2_556 ?
B3B C1 B4B B5B 139.3(10) . . . . ?
B3B C1 B5B B1B 101.5(14) . . . . ?
B3B C1 B5B B1B 0(2) . . . 2_556 ?
B3B C1 B5B B4B -39.5(13) . . . . ?
B3B C1 B5B B5B 61(3) . . . 2_556 ?
B3B B2B B3B C1 133.3(8) 2_556 . . . ?
B3B B2B B3B B2B 34.7(18) 2_556 . . 2_556 ?
B3B B2B B3B B4B 100.5(11) 2_556 . . . ?
B3B B3B B4B C1 98.4(18) 2_556 . . . ?
B3B B3B B4B B1B 3(3) 2_556 . . 2_556 ?
B3B B3B B4B B2B -36.5(16) 2_556 . . 2_556 ?
B3B B3B B4B B5B 63(2) 2_556 . . . ?
B3B B4B B5B C1 36.6(8) . . . . ?
B3B B4B B5B B1B 0.6(14) . . . . ?
B3B B4B B5B B1B -100.1(12) . . . 2_556 ?
B3B B4B B5B B5B -63(2) . . . 2_556 ?
B4A C1 C2 C3 165.1(3) . . . . ?
B4A C1 C2 C6 -15.7(4) . . . . ?
B4A C1 B1A B1A 3.7(5) . . . 2_556 ?
B4A C1 B1A B2A 106.1(3) . . . . ?
B4A C1 B1A B5A 66.6(4) . . . 2_556 ?
B4A C1 B1A B5A -36.4(3) . . . . ?
B4A C1 B2A B1A -104.5(3) . . . . ?
B4A C1 B2A B3A 37.4(2) . . . . ?
B4A C1 B2A B4A -1.9(3) . . . 2_556 ?
B4A C1 B2A B5A -64.7(3) . . . 2_556 ?
B4A C1 B3A B2A -141.3(2) . . . . ?
B4A C1 B3A B3A -39.8(3) . . . 2_556 ?
B4A C1 B3A B4A -102.2(3) . . . 2_556 ?
B4A C1 B5A B1A 141.8(2) . . . . ?
B4A C1 B5A B1A 102.4(3) . . . 2_556 ?
B4A C1 B5A B2A 39.9(3) . . . 2_556 ?
B4A B2A B3A C1 135.0(2) 2_556 . . . ?
B4A B2A B3A B3A 37.4(4) 2_556 . . 2_556 ?
B4A B2A B3A B4A 100.5(3) 2_556 . . . ?
B4A B3A B4A C1 96.7(4) 2_556 . . . ?
B4A B3A B4A B2A 0.2(6) 2_556 . . 2_556 ?
B4A B3A B4A B3A -37.8(4) 2_556 . . 2_556 ?
B4A B3A B4A B5A 63.7(4) 2_556 . . . ?
B4B C1 C2 C3 131.3(10) . . . . ?
B4B C1 C2 C6 -49.5(10) . . . . ?
B4B C1 B1B B2B 102.5(9) . . . . ?
B4B C1 B1B B4B 66.7(13) . . . 2_556 ?
B4B C1 B1B B5B 2.7(16) . . . 2_556 ?
B4B C1 B1B B5B -38.3(11) . . . . ?
B4B C1 B2B B1B -106.3(9) . . . . ?
B4B C1 B2B B3B -7.1(16) . . . 2_556 ?
B4B C1 B2B B3B 35.2(11) . . . . ?
B4B C1 B2B B4B -70.1(13) . . . 2_556 ?
B4B C1 B3B B2B -40.4(14) . . . 2_556 ?
B4B C1 B3B B2B -142.3(11) . . . . ?
B4B C1 B3B B3B -101.3(18) . . . 2_556 ?
B4B C1 B5B B1B 39.2(14) . . . 2_556 ?
B4B C1 B5B B1B 141.0(10) . . . . ?
B4B C1 B5B B5B 100(2) . . . 2_556 ?
B4B B1B B2B C1 138.1(12) 2_556 . . . ?
B4B B1B B2B B3B 103.8(13) 2_556 . . . ?
B4B B1B B2B B3B 38.5(14) 2_556 . . 2_556 ?
B4B B1B B5B C1 -95.7(13) 2_556 . . . ?
B4B B1B B5B B1B 4(3) 2_556 . . 2_556 ?
B4B B1B B5B B4B -61.8(16) 2_556 . . . ?
B4B B1B B5B B5B 38.8(13) 2_556 . . 2_556 ?
B4B B2B B3B C1 95.3(14) 2_556 . . . ?
B4B B2B B3B B2B -3(3) 2_556 . . 2_556 ?
B4B B2B B3B B3B -37.9(12) 2_556 . . 2_556 ?
B4B B2B B3B B4B 62.5(17) 2_556 . . . ?
B5A C1 C2 C3 93.0(3) . . . . ?
B5A C1 C2 C6 -87.8(3) . . . . ?
B5A C1 B1A B1A 40.0(3) . . . 2_556 ?
B5A C1 B1A B2A 142.4(2) . . . . ?
B5A C1 B1A B5A 103.0(3) . . . 2_556 ?
B5A C1 B2A B1A -36.1(2) . . . . ?
B5A C1 B2A B3A 105.9(3) . . . . ?
B5A C1 B2A B4A 66.6(3) . . . 2_556 ?
B5A C1 B2A B5A 3.8(3) . . . 2_556 ?
B5A C1 B3A B2A -105.7(3) . . . . ?
B5A C1 B3A B3A -4.2(5) . . . 2_556 ?
B5A C1 B3A B4A 35.6(3) . . . . ?
B5A C1 B3A B4A -66.7(4) . . . 2_556 ?
B5A C1 B4A B2A -40.0(3) . . . 2_556 ?
B5A C1 B4A B3A -142.9(2) . . . . ?
B5A C1 B4A B3A -103.2(3) . . . 2_556 ?
B5A B1A B2A C1 33.30(19) . . . . ?
B5A B1A B2A C1 134.6(2) 2_556 . . . ?
B5A B1A B2A B3A 101.0(3) 2_556 . . . ?
B5A B1A B2A B3A -0.3(3) . . . . ?
B5A B1A B2A B4A 37.8(3) 2_556 . . 2_556 ?
B5A B1A B2A B4A -63.5(4) . . . 2_556 ?
B5A B1A B2A B5A -101.3(3) . . . 2_556 ?
B5A B1A B5A C1 -96.2(4) 2_556 . . . ?
B5A B1A B5A B1A 38.0(4) 2_556 . . 2_556 ?
B5A B1A B5A B2A 0.7(6) 2_556 . . 2_556 ?
B5A B1A B5A B4A -62.4(4) 2_556 . . . ?
B5A B2A B3A C1 97.5(3) 2_556 . . . ?
B5A B2A B3A B3A 0.0(6) 2_556 . . 2_556 ?
B5A B2A B3A B4A -37.4(3) 2_556 . . 2_556 ?
B5A B2A B3A B4A 63.1(4) 2_556 . . . ?
B5B C1 C2 C3 55.2(12) . . . . ?
B5B C1 C2 C6 -125.5(12) . . . . ?
B5B C1 B1B B2B 140.7(10) . . . . ?
B5B C1 B1B B4B 105.0(13) . . . 2_556 ?
B5B C1 B1B B5B 40.9(11) . . . 2_556 ?
B5B C1 B2B B1B -35.7(12) . . . . ?
B5B C1 B2B B3B 105.8(14) . . . . ?
B5B C1 B2B B3B 63.5(19) . . . 2_556 ?
B5B C1 B2B B4B 0.5(17) . . . 2_556 ?
B5B C1 B3B B2B 0(2) . . . 2_556 ?
B5B C1 B3B B2B -101.7(14) . . . . ?
B5B C1 B3B B3B -61(2) . . . 2_556 ?
B5B C1 B3B B4B 40.6(13) . . . . ?
B5B C1 B4B B1B -35.8(10) . . . 2_556 ?
B5B C1 B4B B2B -101.1(12) . . . 2_556 ?
B5B C1 B4B B3B -139.3(10) . . . . ?
B5B B1B B2B C1 34.7(8) . . . . ?
B5B B1B B2B C1 99.4(17) 2_556 . . . ?
B5B B1B B2B B3B -64.9(17) . . . 2_556 ?
B5B B1B B2B B3B 0(2) 2_556 . . 2_556 ?
B5B B1B B2B B3B 65.1(17) 2_556 . . . ?
B5B B1B B2B B3B 0.4(13) . . . . ?
B5B B1B B2B B4B -38.7(14) 2_556 . . 2_556 ?
B5B B1B B2B B4B -103.4(12) . . . 2_556 ?
B5B B1B B5B C1 -134.4(8) 2_556 . . . ?
B5B B1B B5B B1B -34.8(17) 2_556 . . 2_556 ?
B5B B1B B5B B4B -100.6(11) 2_556 . . . ?
