#------------------------------------------------------------------------------
#$Date: 2025-07-06 14:58:29 +0200 (Sun 06 de Jul de 2025) $
#$Revision: 300427 $
#$URL: svn://www.crystallography.net/cod/cif/7/13/46/7134608.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_7134608
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             2025-02-02
_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                 92.214(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.7566(4)
_cell_length_b                   13.3398(4)
_cell_length_c                   17.2110(4)
_cell_measurement_reflns_used    5093
_cell_measurement_temperature    290.01(10)
_cell_measurement_theta_max      72.1500
_cell_measurement_theta_min      4.7100
_cell_volume                     4303.14(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      290.01(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.973
_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      0.0177088000
_diffrn_orient_matrix_UB_12      -0.0860365000
_diffrn_orient_matrix_UB_13      0.0572316000
_diffrn_orient_matrix_UB_21      -0.0028279000
_diffrn_orient_matrix_UB_22      -0.0752926000
_diffrn_orient_matrix_UB_23      -0.0679348000
_diffrn_orient_matrix_UB_31      0.0802306000
_diffrn_orient_matrix_UB_32      0.0162113000
_diffrn_orient_matrix_UB_33      -0.0115005000
_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  0.0257
_diffrn_reflns_av_unetI/netI     0.0224
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            19881
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.585
_diffrn_reflns_theta_min         4.068
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.841
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73258
_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    1.395
_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         0.548
_refine_diff_density_min         -0.303
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     358
_refine_ls_number_reflns         4152
_refine_ls_number_restraints     145
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0416
_refine_ls_R_factor_gt           0.0334
_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)+(0.0687P)²+0.7908P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1003
_refine_ls_wR_factor_ref         0.1068
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3211
_reflns_number_total             4152
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5cc02620b2.cif
_cod_data_source_block           scl0470_tjc_mof_vt_2_15_290_00
_cod_depositor_comments
'Adding full bibliography for 7134590--7134613.cif.'
_cod_database_code               7134608
_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 1.951
_oxdiff_exptl_absorpt_empirical_full_min 0.685
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 0.42165(2) 0.74967(2) 0.74654(2) 0.02622(11) Uani 1 1 d . . . . .
O1 O 0.44440(7) 0.64965(11) 0.83252(7) 0.0493(3) Uani 1 1 d . . . . .
O2 O 0.56349(7) 0.64189(10) 0.83487(7) 0.0456(3) Uani 1 1 d . . . . .
O3 O 0.44110(7) 0.85095(10) 0.66250(7) 0.0458(3) Uani 1 1 d . . . . .
O4 O 0.56035(7) 0.85726(11) 0.67075(7) 0.0481(3) Uani 1 1 d . . . . .
O5 O 0.24964(10) 1.00697(16) 0.41936(12) 0.0810(5) Uani 1 1 d . . . . .
N1 N 0.31223(8) 0.74925(9) 0.74578(10) 0.0329(3) Uani 1 1 d . . . . .
N2A N 0.2460(9) 0.9825(6) 0.5490(4) 0.077(2) Uani 0.560(6) 1 d D . P A 1
N2B N 0.2490(11) 1.0232(8) 0.5493(6) 0.083(3) Uani 0.440(6) 1 d D . P A 2
C1 C 0.08295(9) 0.75008(11) 0.74748(11) 0.0360(5) Uani 1 1 d . . . . .
C2 C 0.16328(10) 0.74985(11) 0.74640(12) 0.0359(4) Uani 1 1 d . . . . .
C3 C 0.20372(8) 0.81838(15) 0.78958(11) 0.0451(5) Uani 1 1 d . . . . .
H3 H 0.181410 0.866135 0.819616 0.054 Uiso 1 1 calc R U . . .
C4 C 0.27709(8) 0.81559(15) 0.78790(11) 0.0425(4) Uani 1 1 d . . . . .
H4 H 0.303287 0.862034 0.817465 0.051 Uiso 1 1 calc R U . . .
C5 C 0.27386(8) 0.68294(15) 0.70473(11) 0.0429(4) Uani 1 1 d . . . . .
H5 H 0.297765 0.636028 0.675403 0.051 Uiso 1 1 calc R U . . .
C6 C 0.20020(8) 0.68004(15) 0.70337(11) 0.0443(5) Uani 1 1 d . . . . .
H6 H 0.175530 0.631888 0.673955 0.053 Uiso 1 1 calc R U . . .
C7 C 0.50344(9) 0.62132(13) 0.86097(9) 0.0353(4) Uani 1 1 d . . . . .
C8 C 0.50208(8) 0.55835(13) 0.93295(9) 0.0343(4) Uani 1 1 d . . . . .
C9 C 0.43933(9) 0.54790(16) 0.97253(11) 0.0466(5) Uani 1 1 d . . . . .
H9 H 0.398118 0.580148 0.954029 0.056 Uiso 1 1 calc R U . . .
C10 C 0.43745(9) 0.49020(16) 1.03900(11) 0.0456(5) Uani 1 1 d . . . . .
H10 H 0.395112 0.484077 1.064984 0.055 Uiso 1 1 calc R U . . .
C11 C 0.50075(9) 0.87877(13) 0.63917(9) 0.0358(4) Uani 1 1 d . . . . .
C12 C 0.50046(8) 0.94181(13) 0.56729(9) 0.0345(4) Uani 1 1 d . . . . .
C13 C 0.56379(9) 0.96985(17) 0.53471(12) 0.0495(5) Uani 1 1 d . . . . .
H13 H 0.607101 0.950168 0.558051 0.059 Uiso 1 1 calc R U . . .
C14 C 0.56296(10) 1.02673(17) 0.46792(12) 0.0508(5) Uani 1 1 d . . . . .
H14 H 0.605858 1.044223 0.446200 0.061 Uiso 1 1 calc R U . . .
C15A C 0.2505(3) 1.0371(6) 0.4875(4) 0.0689(15) Uani 0.560(6) 1 d D . P A 1
H15A H 0.254933 1.105859 0.495021 0.083 Uiso 0.560(6) 1 calc R U P A 1
C15B C 0.2465(3) 0.9750(8) 0.4845(4) 0.0633(17) Uani 0.440(6) 1 d D . P A 2
H15B H 0.241577 0.905863 0.488552 0.076 Uiso 0.440(6) 1 calc R U P A 2
C16A C 0.2493(10) 1.0272(9) 0.6268(6) 0.117(4) Uani 0.560(6) 1 d D . P A 1
H16A H 0.206554 1.011000 0.653151 0.176 Uiso 0.560(6) 1 calc R U P A 1
H16B H 0.253548 1.098643 0.622523 0.176 Uiso 0.560(6) 1 calc R U P A 1
H16C H 0.289895 1.001084 0.655869 0.176 Uiso 0.560(6) 1 calc R U P A 1
C16B C 0.2417(14) 0.9737(11) 0.6249(8) 0.120(5) Uani 0.440(6) 1 d D . P A 2
H16D H 0.287090 0.973141 0.652698 0.180 Uiso 0.440(6) 1 calc R U P A 2
H16E H 0.225543 0.906115 0.616855 0.180 Uiso 0.440(6) 1 calc R U P A 2
H16F H 0.207731 1.009647 0.654591 0.180 Uiso 0.440(6) 1 calc R U P A 2
C17A C 0.2374(3) 0.8748(5) 0.5415(4) 0.118(2) Uani 0.560(6) 1 d D . P A 1
H17A H 0.260884 0.842210 0.585130 0.177 Uiso 0.560(6) 1 calc R U P A 1
H17B H 0.258225 0.852625 0.494337 0.177 Uiso 0.560(6) 1 calc R U P A 1
H17C H 0.187595 0.858290 0.539956 0.177 Uiso 0.560(6) 1 calc R U P A 1
C17B C 0.2600(4) 1.1299(7) 0.5466(6) 0.119(3) Uani 0.440(6) 1 d D . P A 2
H17D H 0.256913 1.152173 0.493517 0.178 Uiso 0.440(6) 1 calc R U P A 2
H17E H 0.306392 1.145701 0.568867 0.178 Uiso 0.440(6) 1 calc R U P A 2
H17F H 0.224184 1.162978 0.575542 0.178 Uiso 0.440(6) 1 calc R U P A 2
B1A B 0.04139(14) 0.8583(3) 0.7753(3) 0.0489(10) Uani 0.846(9) 1 d . . P B 3
H1A H 0.069193 0.928347 0.791393 0.059 Uiso 0.846(9) 1 calc R U P B 3
B1B B 0.0392(9) 0.8174(18) 0.8154(12) 0.046(4) Uani 0.154(9) 1 d . . P B 4
H1B H 0.066359 0.863783 0.860306 0.055 Uiso 0.154(9) 1 calc R U P B 4
B2A B 0.04553(15) 0.7514(3) 0.83600(19) 0.0505(12) Uani 0.846(9) 1 d . . P B 3
H2A H 0.075996 0.752171 0.891909 0.061 Uiso 0.846(9) 1 calc R U P B 3
B2B B 0.0402(9) 0.6794(19) 0.8180(14) 0.053(5) Uani 0.154(9) 1 d . . P B 4
H2B H 0.068103 0.635625 0.864078 0.063 Uiso 0.154(9) 1 calc R U P B 4
B3A B 0.04196(15) 0.6433(3) 0.7754(3) 0.0517(11) Uani 0.846(9) 1 d . . P B 3
H3A H 0.070058 0.573564 0.791697 0.062 Uiso 0.846(9) 1 calc R U P B 3
B3B B 0.0387(8) 0.6388(16) 0.7249(18) 0.051(5) Uani 0.154(9) 1 d . . P B 4
H3B H 0.065161 0.568481 0.709246 0.061 Uiso 0.154(9) 1 calc R U P B 4
B4A B 0.03477(15) 0.6847(3) 0.6775(2) 0.0504(11) Uani 0.846(9) 1 d . . P B 3
H4A H 0.058154 0.641860 0.630235 0.061 Uiso 0.846(9) 1 calc R U P B 3
B4B B 0.0381(9) 0.7473(19) 0.6642(11) 0.050(5) Uani 0.154(9) 1 d . . P B 4
H4B H 0.062410 0.746243 0.607089 0.060 Uiso 0.154(9) 1 calc R U P B 4
B5A B 0.03510(14) 0.8168(3) 0.6776(2) 0.0508(11) Uani 0.846(9) 1 d . . P B 3
H5A H 0.058968 0.859541 0.630486 0.061 Uiso 0.846(9) 1 calc R U P B 3
B5B B 0.0389(8) 0.8538(15) 0.7247(17) 0.047(5) Uani 0.154(9) 1 d . . P B 4
H5B H 0.066094 0.923206 0.708106 0.056 Uiso 0.154(9) 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 77.77(4) . 2_656 ?
O1 Zn1 O2 90.40(6) . 2_656 ?
O1 Zn1 O4 85.94(7) . 2_656 ?
O1 Zn1 N1 100.68(6) . . ?
O2 Zn1 Zn1 82.21(4) 2_656 2_656 ?
O2 Zn1 O4 162.61(6) 2_656 2_656 ?
O2 Zn1 N1 99.05(6) 2_656 . ?
O3 Zn1 Zn1 79.69(4) . 2_656 ?
O3 Zn1 O1 157.46(6) . . ?
O3 Zn1 O2 86.92(7) . 2_656 ?
O3 Zn1 O4 89.97(6) . 2_656 ?
O3 Zn1 N1 101.84(6) . . ?
O4 Zn1 Zn1 80.41(4) 2_656 2_656 ?
O4 Zn1 N1 98.33(5) 2_656 . ?
N1 Zn1 Zn1 178.04(5) . 2_656 ?
C7 O1 Zn1 130.00(11) . . ?
C7 O2 Zn1 123.24(11) . 2_656 ?
C11 O3 Zn1 127.73(12) . . ?
C11 O4 Zn1 125.64(11) . 2_656 ?
C4 N1 Zn1 120.64(12) . . ?
C5 N1 Zn1 121.81(11) . . ?
C5 N1 C4 117.54(15) . . ?
C15A N2A C16A 121.3(10) . . ?
C15A N2A C17A 119.8(9) . . ?
C17A N2A C16A 119.0(7) . . ?
C15B N2B C16B 122.8(13) . . ?
C15B N2B C17B 117.8(11) . . ?
C17B N2B C16B 119.4(9) . . ?
C2 C1 B1A 118.01(15) . . ?
C2 C1 B1B 121.1(6) . . ?
C2 C1 B2A 117.25(17) . . ?
C2 C1 B2B 119.4(6) . . ?
C2 C1 B3A 117.75(16) . . ?
C2 C1 B3B 117.7(5) . . ?
C2 C1 B4A 119.35(17) . . ?
C2 C1 B4B 118.0(6) . . ?
C2 C1 B5A 119.14(17) . . ?
C2 C1 B5B 119.3(5) . . ?
B1A C1 B5A 62.0(2) . . ?
B1B C1 B2B 64.2(13) . . ?
B1B C1 B3B 111.3(10) . . ?
B2A C1 B1A 62.2(2) . . ?
B2A C1 B4A 114.17(19) . . ?
B2A C1 B5A 113.47(18) . . ?
B3A C1 B1A 114.3(2) . . ?
B3A C1 B2A 63.1(2) . . ?
B3A C1 B4A 62.6(2) . . ?
B3A C1 B5A 113.7(2) . . ?
B3B C1 B2B 57.9(11) . . ?
B4A C1 B1A 113.0(2) . . ?
B4A C1 B5A 61.7(2) . . ?
B4B C1 B1B 111.5(9) . . ?
B4B C1 B2B 111.2(10) . . ?
B4B C1 B3B 63.8(11) . . ?
B4B C1 B5B 64.9(11) . . ?
B5B C1 B1B 58.2(11) . . ?
B5B C1 B2B 112.1(10) . . ?
B5B C1 B3B 115.6(11) . . ?
C3 C2 C1 121.25(16) . . ?
C3 C2 C6 116.98(17) . . ?
C6 C2 C1 121.75(16) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 C2 119.83(17) . . ?
C4 C3 H3 120.1 . . ?
N1 C4 C3 122.96(17) . . ?
N1 C4 H4 118.5 . . ?
C3 C4 H4 118.5 . . ?
N1 C5 H5 118.3 . . ?
N1 C5 C6 123.32(17) . . ?
C6 C5 H5 118.3 . . ?
C2 C6 H6 120.3 . . ?
C5 C6 C2 119.37(17) . . ?
C5 C6 H6 120.3 . . ?
O1 C7 O2 125.79(15) . . ?
O1 C7 C8 116.73(14) . . ?
O2 C7 C8 117.48(15) . . ?
C9 C8 C7 120.24(15) . . ?
C10 C8 C7 120.90(14) 5_667 . ?
C10 C8 C9 118.86(16) 5_667 . ?
C8 C9 H9 119.6 . . ?
C10 C9 C8 120.76(16) . . ?
C10 C9 H9 119.6 . . ?
C8 C10 C9 120.38(16) 5_667 . ?
C8 C10 H10 119.8 5_667 . ?
C9 C10 H10 119.8 . . ?
O3 C11 C12 117.04(15) . . ?
O4 C11 O3 125.52(15) . . ?
O4 C11 C12 117.43(14) . . ?
C13 C12 C11 120.74(15) . . ?
C14 C12 C11 120.66(15) 5_676 . ?
C14 C12 C13 118.60(16) 5_676 . ?
C12 C13 H13 119.8 . . ?
C14 C13 C12 120.31(16) . . ?
C14 C13 H13 119.8 . . ?
C12 C14 H14 119.5 5_676 . ?
C13 C14 C12 121.08(16) . 5_676 ?
C13 C14 H14 119.5 . . ?
O5 C15A N2A 126.5(9) . . ?
O5 C15A H15A 116.8 . . ?
N2A C15A H15A 116.8 . . ?
O5 C15B N2B 129.0(12) . . ?
O5 C15B H15B 115.5 . . ?
N2B C15B H15B 115.5 . . ?
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 105.4(3) . 2_556 ?
C1 B1A H1A 124.6 . . ?
C1 B1A B2A 58.44(16) . . ?
C1 B1A B5A 104.5(3) . 2_556 ?
C1 B1A B5A 59.12(17) . . ?
B1A B1A H1A 121.9 2_556 . ?
B1A B1A B2A 108.16(19) 2_556 . ?
B1A B1A B5A 60.2(3) 2_556 . ?
B2A B1A H1A 121.8 . . ?
B2A B1A B5A 108.0(2) . . ?
B5A B1A H1A 121.2 . . ?
B5A B1A H1A 122.4 2_556 . ?
B5A B1A B2A 59.5(3) 2_556 . ?
B5A B1A B5A 108.2(2) 2_556 . ?
C1 B1B H1B 123.6 . . ?
C1 B1B B2B 59.1(9) . . ?
C1 B1B B4B 106.0(14) . 2_556 ?
B2B B1B H1B 122.7 . . ?
B4B B1B H1B 121.3 2_556 . ?
B4B B1B B2B 58.4(13) 2_556 . ?
B5B B1B C1 107.9(14) 2_556 . ?
B5B B1B C1 59.1(9) . . ?
B5B B1B H1B 119.2 . . ?
B5B B1B H1B 120.2 2_556 . ?
B5B B1B B2B 108.0(12) 2_556 . ?
B5B B1B B2B 108.7(13) . . ?
B5B B1B B5B 63.1(17) . 2_556 ?
C1 B2A B1A 59.31(16) . . ?
C1 B2A H2A 124.4 . . ?
C1 B2A B3A 58.30(16) . . ?
C1 B2A B4A 104.9(2) . 2_556 ?
C1 B2A B5A 105.6(2) . 2_556 ?
B1A B2A H2A 121.3 . . ?
B1A B2A B3A 107.9(3) . . ?
B3A B2A H2A 121.7 . . ?
B4A B2A B1A 108.2(2) 2_556 . ?
B4A B2A H2A 122.3 2_556 . ?
B4A B2A B3A 59.9(2) 2_556 . ?
B5A B2A B1A 60.1(2) 2_556 . ?
B5A B2A H2A 121.9 2_556 . ?
B5A B2A B3A 108.2(2) 2_556 . ?
C1 B2B B1B 56.7(8) . . ?
C1 B2B H2B 124.5 . . ?
C1 B2B B4B 104.5(13) . 2_556 ?
B1B B2B H2B 123.5 . . ?
B3B B2B C1 60.5(10) . . ?
B3B B2B C1 106.3(16) 2_556 . ?
B3B B2B B1B 107.3(13) . . ?
B3B B2B B1B 107.2(12) 2_556 . ?
B3B B2B H2B 120.2 . . ?
B3B B2B H2B 121.4 2_556 . ?
B4B B2B B1B 58.8(13) 2_556 . ?
B4B B2B H2B 121.6 2_556 . ?
C1 B3A B2A 58.57(17) . . ?
C1 B3A B3A 105.3(3) . 2_556 ?
C1 B3A H3A 124.3 . . ?
C1 B3A B4A 59.17(17) . . ?
C1 B3A B4A 104.7(3) . 2_556 ?
B2A B3A H3A 122.0 . . ?
B3A B3A B2A 107.58(19) 2_556 . ?
B3A B3A H3A 122.2 2_556 . ?
B3A B3A B4A 59.8(3) 2_556 . ?
B4A B3A B2A 107.7(2) . . ?
B4A B3A B2A 59.4(3) 2_556 . ?
B4A B3A H3A 121.6 . . ?
B4A B3A H3A 122.6 2_556 . ?
B4A B3A B4A 107.7(2) 2_556 . ?
C1 B3B H3B 124.5 . . ?
C1 B3B B4B 55.3(9) . . ?
B2B B3B C1 102.9(15) 2_556 . ?
B2B B3B C1 61.6(10) . . ?
B2B B3B H3B 123.6 2_556 . ?
B2B B3B H3B 120.9 . . ?
B2B B3B B4B 60.5(16) 2_556 . ?
B2B B3B B4B 107.1(14) . . ?
B3B B3B C1 107.0(14) 2_556 . ?
B3B B3B H3B 121.4 2_556 . ?
B3B B3B B4B 108.0(11) 2_556 . ?
B4B B3B H3B 122.8 . . ?
C1 B4A B2A 105.2(2) . 2_556 ?
C1 B4A B3A 104.7(3) . 2_556 ?
C1 B4A B3A 58.19(17) . . ?
C1 B4A H4A 124.7 . . ?
C1 B4A B5A 59.32(16) . . ?
B2A B4A B3A 108.5(2) 2_556 . ?
B2A B4A H4A 122.0 2_556 . ?
B2A B4A B5A 59.8(2) 2_556 . ?
B3A B4A B3A 60.0(3) 2_556 . ?
B3A B4A H4A 122.1 2_556 . ?
B3A B4A H4A 121.5 . . ?
B5A B4A B3A 108.1(2) . . ?
B5A B4A H4A 121.3 . . ?
C1 B4B B1B 102.2(13) . 2_556 ?
C1 B4B B2B 105.3(15) . 2_556 ?
C1 B4B B3B 60.9(9) . . ?
C1 B4B H4B 124.6 . . ?
C1 B4B B5B 58.0(9) . . ?
B1B B4B B3B 107.4(12) 2_556 . ?
B1B B4B H4B 123.6 2_556 . ?
B2B B4B B3B 57.9(14) 2_556 . ?
B2B B4B H4B 121.7 2_556 . ?
B3B B4B H4B 121.3 . . ?
B5B B4B B3B 108.0(15) . . ?
B5B B4B H4B 123.0 . . ?
C1 B5A B1A 58.93(16) . . ?
C1 B5A B1A 104.6(3) . 2_556 ?
C1 B5A B2A 105.0(2) . 2_556 ?
C1 B5A B4A 58.98(17) . . ?
C1 B5A H5A 124.5 . . ?
B1A B5A B1A 59.4(3) 2_556 . ?
B1A B5A H5A 121.6 . . ?
B1A B5A H5A 122.5 2_556 . ?
B2A B5A B1A 107.9(2) 2_556 . ?
B2A B5A B4A 60.0(2) 2_556 . ?
B2A B5A H5A 122.2 2_556 . ?
B4A B5A B1A 108.3(2) . . ?
B4A B5A H5A 121.3 . . ?
C1 B5B B1B 106.1(15) . 2_556 ?
C1 B5B B4B 57.1(9) . . ?
C1 B5B B5B 107.8(13) . 2_556 ?
C1 B5B H5B 122.3 . . ?
B1B B5B C1 62.7(9) . . ?
B1B B5B B4B 62.2(15) 2_556 . ?
B1B B5B B4B 108.9(13) . . ?
B1B B5B B5B 59.4(18) . 2_556 ?
B1B B5B B5B 57.5(11) 2_556 2_556 ?
B1B B5B H5B 123.1 2_556 . ?
B1B B5B H5B 120.9 . . ?
B4B B5B H5B 121.3 . . ?
B5B B5B B4B 108.0(11) 2_556 . ?
B5B B5B H5B 122.7 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 2.9371(4) 2_656 ?
Zn1 O1 2.0256(12) . ?
Zn1 O2 2.0343(12) 2_656 ?
Zn1 O3 2.0228(12) . ?
Zn1 O4 2.0402(12) 2_656 ?
Zn1 N1 2.0519(16) . ?
O1 C7 1.252(2) . ?
O2 C7 1.259(2) . ?
O3 C11 1.259(2) . ?
O4 C11 1.257(2) . ?
O5 C15A 1.239(8) . ?
O5 C15B 1.203(9) . ?
N1 C4 1.334(2) . ?
N1 C5 1.327(2) . ?
N2A C15A 1.290(9) . ?
N2A C16A 1.466(10) . ?
N2A C17A 1.451(9) . ?
N2B C15B 1.287(11) . ?
N2B C16B 1.471(12) . ?
N2B C17B 1.439(11) . ?
C1 C2 1.507(3) . ?
C1 B1A 1.718(3) . ?
C1 B1B 1.709(16) . ?
C1 B2A 1.702(4) . ?
C1 B2B 1.755(18) . ?
C1 B3A 1.697(4) . ?
C1 B3B 1.737(18) . ?
C1 B4A 1.715(3) . ?
C1 B4B 1.633(19) . ?
C1 B5A 1.721(4) . ?
C1 B5B 1.651(17) . ?
C2 C3 1.386(3) . ?
C2 C6 1.391(2) . ?
C3 H3 0.9300 . ?
C3 C4 1.378(2) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C5 C6 1.382(2) . ?
C6 H6 0.9300 . ?
C7 C8 1.498(2) . ?
C8 C9 1.390(2) . ?
C8 C10 1.377(2) 5_667 ?
C9 H9 0.9300 . ?
C9 C10 1.380(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.496(2) . ?
C12 C13 1.384(2) . ?
C12 C14 1.379(2) 5_676 ?
C13 H13 0.9300 . ?
C13 C14 1.377(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(7) 2_556 ?
B1A H1A 1.1000 . ?
B1A B2A 1.768(5) . ?
B1A B5A 1.764(6) 2_556 ?
B1A B5A 1.770(5) . ?
B1B H1B 1.1000 . ?
B1B B2B 1.84(3) . ?
B1B B4B 1.77(3) 2_556 ?
B1B B5B 1.67(3) 2_556 ?
B1B B5B 1.63(3) . ?
B2A H2A 1.1000 . ?
B2A B3A 1.780(5) . ?
B2A B4A 1.757(5) 2_556 ?
B2A B5A 1.754(5) 2_556 ?
B2B H2B 1.1000 . ?
B2B B3B 1.69(3) . ?
B2B B3B 1.72(3) 2_556 ?
B2B B4B 1.76(3) 2_556 ?
B3A B3A 1.772(8) 2_556 ?
B3A H3A 1.1000 . ?
B3A B4A 1.767(6) 2_556 ?
B3A B4A 1.774(6) . ?
B3B B3B 1.72(4) 2_556 ?
B3B H3B 1.1000 . ?
B3B B4B 1.78(3) . ?
B4A H4A 1.1000 . ?
B4A B5A 1.762(6) . ?
B4B H4B 1.1000 . ?
B4B B5B 1.76(3) . ?
B5A H5A 1.1000 . ?
B5B B5B 1.73(4) 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 -8.8(3) . . . . ?
Zn1 O1 C7 C8 170.43(12) . . . . ?
Zn1 O2 C7 O1 13.2(3) 2_656 . . . ?
Zn1 O2 C7 C8 -166.09(12) 2_656 . . . ?
Zn1 O3 C11 O4 -9.3(3) . . . . ?
Zn1 O3 C11 C12 170.03(12) . . . . ?
Zn1 O4 C11 O3 13.5(3) 2_656 . . . ?
Zn1 O4 C11 C12 -165.81(12) 2_656 . . . ?
Zn1 N1 C4 C3 -179.85(16) . . . . ?
Zn1 N1 C5 C6 179.49(15) . . . . ?
O1 C7 C8 C9 -10.9(3) . . . . ?
O1 C7 C8 C10 168.98(18) . . . 5_667 ?
O2 C7 C8 C9 168.44(18) . . . . ?
O2 C7 C8 C10 -11.7(3) . . . 5_667 ?
O3 C11 C12 C13 -175.57(18) . . . . ?
O3 C11 C12 C14 4.5(3) . . . 5_676 ?
O4 C11 C12 C13 3.8(3) . . . . ?
O4 C11 C12 C14 -176.19(19) . . . 5_676 ?
N1 C5 C6 C2 0.4(3) . . . . ?
C1 C2 C3 C4 179.40(19) . . . . ?
C1 C2 C6 C5 -179.71(18) . . . . ?
C1 B1A B2A B3A -33.46(18) . . . . ?
C1 B1A B2A B4A -96.9(3) . . . 2_556 ?
C1 B1A B2A B5A -134.6(2) . . . 2_556 ?
C1 B1A B5A B1A 134.35(17) . . . 2_556 ?
C1 B1A B5A B2A 97.1(3) . . . 2_556 ?
C1 B1A B5A B4A 33.66(16) . . . . ?
C1 B1B B2B B3B -98.5(19) . . . 2_556 ?
C1 B1B B2B B3B -34.8(9) . . . . ?
C1 B1B B2B B4B -138.3(14) . . . 2_556 ?
C1 B1B B5B B1B 100.1(17) . . . 2_556 ?
C1 B1B B5B B4B 34.6(10) . . . . ?
C1 B1B B5B B5B 134.8(9) . . . 2_556 ?
C1 B2A B3A B3A -97.5(4) . . . 2_556 ?
C1 B2A B3A B4A -34.41(17) . . . . ?
C1 B2A B3A B4A -134.9(2) . . . 2_556 ?
C1 B2B B3B B2B -95.8(17) . . . 2_556 ?
C1 B2B B3B B3B -133.6(10) . . . 2_556 ?
C1 B2B B3B B4B -32.3(10) . . . . ?
C1 B3A B4A B2A -96.7(3) . . . 2_556 ?
C1 B3A B4A B3A -134.61(18) . . . 2_556 ?
C1 B3A B4A B5A -33.40(16) . . . . ?
C1 B3B B4B B1B -94.6(15) . . . 2_556 ?
C1 B3B B4B B2B -134.9(12) . . . 2_556 ?
C1 B3B B4B B5B -35.2(9) . . . . ?
C1 B4A B5A B1A -33.64(16) . . . . ?
C1 B4A B5A B1A -96.5(3) . . . 2_556 ?
C1 B4A B5A B2A -134.2(2) . . . 2_556 ?
C1 B4B B5B B1B -135.7(12) . . . 2_556 ?
C1 B4B B5B B1B -37.0(11) . . . . ?
C1 B4B B5B B5B -99.9(19) . . . 2_556 ?
C2 C1 B1A B1A 150.0(3) . . . 2_556 ?
C2 C1 B1A B2A -107.8(2) . . . . ?
C2 C1 B1A B5A -147.2(2) . . . 2_556 ?
C2 C1 B1A B5A 110.0(2) . . . . ?
C2 C1 B1B B2B -110.2(9) . . . . ?
C2 C1 B1B B4B -146.3(10) . . . 2_556 ?
C2 C1 B1B B5B 149.1(12) . . . 2_556 ?
C2 C1 B1B B5B 107.4(9) . . . . ?
C2 C1 B2A B1A 109.02(18) . . . . ?
C2 C1 B2A B3A -109.04(19) . . . . ?
C2 C1 B2A B4A -148.4(2) . . . 2_556 ?
C2 C1 B2A B5A 148.9(2) . . . 2_556 ?
C2 C1 B2B B1B 112.7(8) . . . . ?
C2 C1 B2B B3B -147.1(12) . . . 2_556 ?
C2 C1 B2B B3B -106.1(9) . . . . ?
C2 C1 B2B B4B 148.7(10) . . . 2_556 ?
C2 C1 B3A B2A 108.3(2) . . . . ?
C2 C1 B3A B3A -150.2(3) . . . 2_556 ?
C2 C1 B3A B4A -110.6(2) . . . . ?
C2 C1 B3A B4A 147.3(2) . . . 2_556 ?
C2 C1 B3B B2B -148.7(12) . . . 2_556 ?
C2 C1 B3B B2B 109.0(9) . . . . ?
C2 C1 B3B B3B 150.1(15) . . . 2_556 ?
C2 C1 B3B B4B -109.5(8) . . . . ?
C2 C1 B4A B2A -149.3(2) . . . 2_556 ?
C2 C1 B4A B3A 147.7(2) . . . 2_556 ?
C2 C1 B4A B3A 108.1(2) . . . . ?
C2 C1 B4A B5A -109.4(2) . . . . ?
C2 C1 B4B B1B -147.8(10) . . . 2_556 ?
C2 C1 B4B B2B 147.4(10) . . . 2_556 ?
C2 C1 B4B B3B 109.0(8) . . . . ?
C2 C1 B4B B5B -111.3(7) . . . . ?
C2 C1 B5A B1A -147.7(2) . . . 2_556 ?
C2 C1 B5A B1A -108.20(19) . . . . ?
C2 C1 B5A B2A 149.7(2) . . . 2_556 ?
C2 C1 B5A B4A 109.7(2) . . . . ?
C2 C1 B5B B1B -110.4(8) . . . . ?
C2 C1 B5B B1B 149.4(11) . . . 2_556 ?
C2 C1 B5B B4B 109.4(9) . . . . ?
C2 C1 B5B B5B -150.3(14) . . . 2_556 ?
C2 C3 C4 N1 0.3(3) . . . . ?
C3 C2 C6 C5 -0.8(3) . . . . ?
C4 N1 C5 C6 0.4(3) . . . . ?
C5 N1 C4 C3 -0.8(3) . . . . ?
C6 C2 C3 C4 0.5(3) . . . . ?
C7 C8 C9 C10 -179.90(19) . . . . ?
C8 C9 C10 C8 -0.2(3) . . . 5_667 ?
C10 C8 C9 C10 0.2(3) 5_667 . . . ?
C11 C12 C13 C14 179.1(2) . . . . ?
C12 C13 C14 C12 0.9(4) . . . 5_676 ?
C14 C12 C13 C14 -0.9(4) 5_676 . . . ?
C16A N2A C15A O5 178.6(12) . . . . ?
C16B N2B C15B O5 177.6(16) . . . . ?
C17A N2A C15A O5 -1.3(18) . . . . ?
C17B N2B C15B O5 -3(2) . . . . ?
B1A C1 C2 C3 21.4(3) . . . . ?
B1A C1 C2 C6 -159.8(3) . . . . ?
B1A C1 B2A B3A 141.9(2) . . . . ?
B1A C1 B2A B4A 102.6(2) . . . 2_556 ?
B1A C1 B2A B5A 39.9(2) . . . 2_556 ?
B1A C1 B3A B2A -36.8(3) . . . . ?
B1A C1 B3A B3A 64.8(5) . . . 2_556 ?
B1A C1 B3A B4A 2.3(4) . . . 2_556 ?
B1A C1 B3A B4A 104.4(3) . . . . ?
B1A C1 B4A B2A -3.8(3) . . . 2_556 ?
B1A C1 B4A B3A -106.5(3) . . . . ?
B1A C1 B4A B3A -66.8(4) . . . 2_556 ?
B1A C1 B4A B5A 36.1(2) . . . . ?
B1A C1 B5A B1A -39.5(2) . . . 2_556 ?
B1A C1 B5A B2A -102.1(3) . . . 2_556 ?
B1A C1 B5A B4A -142.1(2) . . . . ?
B1A B1A B2A C1 97.2(4) 2_556 . . . ?
B1A B1A B2A B3A 63.8(4) 2_556 . . . ?
B1A B1A B2A B4A 0.4(5) 2_556 . . 2_556 ?
B1A B1A B2A B5A -37.4(3) 2_556 . . 2_556 ?
B1A B1A B5A C1 -134.35(17) 2_556 . . . ?
B1A B1A B5A B2A -37.2(2) 2_556 . . 2_556 ?
B1A B1A B5A B4A -100.68(18) 2_556 . . . ?
B1A B2A B3A C1 33.86(18) . . . . ?
B1A B2A B3A B3A -63.6(4) . . . 2_556 ?
B1A B2A B3A B4A -101.1(2) . . . 2_556 ?
B1A B2A B3A B4A -0.5(3) . . . . ?
B1B C1 C2 C3 -12.9(11) . . . . ?
B1B C1 C2 C6 165.9(11) . . . . ?
B1B C1 B2B B3B 141.2(11) . . . . ?
B1B C1 B2B B3B 100.2(16) . . . 2_556 ?
B1B C1 B2B B4B 36.0(14) . . . 2_556 ?
B1B C1 B3B B2B 65(2) . . . 2_556 ?
B1B C1 B3B B2B -37.3(13) . . . . ?
B1B C1 B3B B3B 4(3) . . . 2_556 ?
B1B C1 B3B B4B 104.3(12) . . . . ?
B1B C1 B4B B1B -0.7(14) . . . 2_556 ?
B1B C1 B4B B2B -65.5(16) . . . 2_556 ?
B1B C1 B4B B3B -104.0(11) . . . . ?
B1B C1 B4B B5B 35.8(11) . . . . ?
B1B C1 B5B B1B -100.2(15) . . . 2_556 ?
B1B C1 B5B B4B -140.2(11) . . . . ?
B1B C1 B5B B5B -39.9(17) . . . 2_556 ?
B1B B2B B3B C1 33.2(8) . . . . ?
B1B B2B B3B B2B -62.6(19) . . . 2_556 ?
B1B B2B B3B B3B -100.4(11) . . . 2_556 ?
B1B B2B B3B B4B 0.9(15) . . . . ?
B1B B4B B5B C1 135.7(12) 2_556 . . . ?
B1B B4B B5B B1B 98.8(13) 2_556 . . . ?
B1B B4B B5B B5B 35.8(17) 2_556 . . 2_556 ?
B2A C1 C2 C3 -50.0(3) . . . . ?
B2A C1 C2 C6 128.8(2) . . . . ?
B2A C1 B1A B1A -102.2(3) . . . 2_556 ?
B2A C1 B1A B5A -142.2(2) . . . . ?
B2A C1 B1A B5A -39.4(3) . . . 2_556 ?
B2A C1 B3A B3A 101.5(3) . . . 2_556 ?
B2A C1 B3A B4A 39.0(3) . . . 2_556 ?
B2A C1 B3A B4A 141.2(2) . . . . ?
B2A C1 B4A B2A 64.8(3) . . . 2_556 ?
B2A C1 B4A B3A -37.8(2) . . . . ?
B2A C1 B4A B3A 1.8(3) . . . 2_556 ?
B2A C1 B4A B5A 104.7(2) . . . . ?
B2A C1 B5A B1A 36.3(2) . . . . ?
B2A C1 B5A B1A -3.2(3) . . . 2_556 ?
B2A C1 B5A B2A -65.9(3) . . . 2_556 ?
B2A C1 B5A B4A -105.9(2) . . . . ?
B2A B1A B5A C1 -33.31(16) . . . . ?
B2A B1A B5A B1A 101.0(2) . . . 2_556 ?
B2A B1A B5A B2A 63.8(3) . . . 2_556 ?
B2A B1A B5A B4A 0.4(2) . . . . ?
B2A B3A B4A C1 34.16(17) . . . . ?
B2A B3A B4A B2A -62.6(3) . . . 2_556 ?
B2A B3A B4A B3A -100.5(2) . . . 2_556 ?
B2A B3A B4A B5A 0.8(2) . . . . ?
B2A B4A B5A C1 134.2(2) 2_556 . . . ?
B2A B4A B5A B1A 100.6(2) 2_556 . . . ?
B2A B4A B5A B1A 37.7(3) 2_556 . . 2_556 ?
B2B C1 C2 C3 -88.8(11) . . . . ?
B2B C1 C2 C6 90.0(11) . . . . ?
B2B C1 B1B B4B -36.1(15) . . . 2_556 ?
B2B C1 B1B B5B -100.7(17) . . . 2_556 ?
B2B C1 B1B B5B -142.4(12) . . . . ?
B2B C1 B3B B2B 102.4(16) . . . 2_556 ?
B2B C1 B3B B3B 41.2(19) . . . 2_556 ?
B2B C1 B3B B4B 141.6(11) . . . . ?
B2B C1 B4B B1B 68.9(15) . . . 2_556 ?
B2B C1 B4B B2B 4.1(13) . . . 2_556 ?
B2B C1 B4B B3B -34.4(11) . . . . ?
B2B C1 B4B B5B 105.4(11) . . . . ?
B2B C1 B5B B1B 36.4(14) . . . . ?
B2B C1 B5B B1B -64(2) . . . 2_556 ?
B2B C1 B5B B4B -103.9(13) . . . . ?
B2B C1 B5B B5B -4(3) . . . 2_556 ?
B2B B1B B5B C1 -33.5(9) . . . . ?
B2B B1B B5B B1B 66.6(18) . . . 2_556 ?
B2B B1B B5B B4B 1.1(15) . . . . ?
B2B B1B B5B B5B 101.3(10) . . . 2_556 ?
B2B B3B B4B C1 134.9(12) 2_556 . . . ?
B2B B3B B4B C1 34.9(10) . . . . ?
B2B B3B B4B B1B -59.7(19) . . . 2_556 ?
B2B B3B B4B B1B 40.4(16) 2_556 . . 2_556 ?
B2B B3B B4B B2B -100.0(14) . . . 2_556 ?
B2B B3B B4B B5B 99.7(14) 2_556 . . . ?
B2B B3B B4B B5B -0.3(16) . . . . ?
B2B B4B B5B C1 97.5(16) 2_556 . . . ?
B2B B4B B5B B1B 60.5(19) 2_556 . . . ?
B2B B4B B5B B1B -38.2(15) 2_556 . . 2_556 ?
B2B B4B B5B B5B -2(3) 2_556 . . 2_556 ?
B3A C1 C2 C3 -122.3(3) . . . . ?
B3A C1 C2 C6 56.5(3) . . . . ?
B3A C1 B1A B1A -65.1(5) . . . 2_556 ?
B3A C1 B1A B2A 37.1(3) . . . . ?
B3A C1 B1A B5A -2.2(4) . . . 2_556 ?
B3A C1 B1A B5A -105.1(3) . . . . ?
B3A C1 B2A B1A -141.9(2) . . . . ?
B3A C1 B2A B4A -39.4(2) . . . 2_556 ?
B3A C1 B2A B5A -102.0(3) . . . 2_556 ?
B3A C1 B4A B2A 102.6(3) . . . 2_556 ?
B3A C1 B4A B3A 39.6(2) . . . 2_556 ?
B3A C1 B4A B5A 142.5(2) . . . . ?
B3A C1 B5A B1A 66.4(4) . . . 2_556 ?
B3A C1 B5A B1A 105.9(3) . . . . ?
B3A C1 B5A B2A 3.8(3) . . . 2_556 ?
B3A C1 B5A B4A -36.2(2) . . . . ?
B3A B3A B4A C1 134.61(18) 2_556 . . . ?
B3A B3A B4A B2A 37.9(2) 2_556 . . 2_556 ?
B3A B3A B4A B5A 101.22(19) 2_556 . . . ?
B3A B4A B5A C1 32.95(16) . . . . ?
B3A B4A B5A C1 96.5(3) 2_556 . . . ?
B3A B4A B5A B1A 0.1(4) 2_556 . . 2_556 ?
B3A B4A B5A B1A 62.9(3) 2_556 . . . ?
B3A B4A B5A B1A -0.7(2) . . . . ?
B3A B4A B5A B1A -63.5(3) . . . 2_556 ?
B3A B4A B5A B2A -101.3(2) . . . 2_556 ?
B3A B4A B5A B2A -37.7(3) 2_556 . . 2_556 ?
B3B C1 C2 C3 -155.6(12) . . . . ?
B3B C1 C2 C6 23.2(12) . . . . ?
B3B C1 B1B B2B 34.7(12) . . . . ?
B3B C1 B1B B4B -1.4(18) . . . 2_556 ?
B3B C1 B1B B5B -107.7(15) . . . . ?
B3B C1 B1B B5B -66(2) . . . 2_556 ?
B3B C1 B2B B1B -141.2(11) . . . . ?
B3B C1 B2B B3B -41.0(13) . . . 2_556 ?
B3B C1 B2B B4B -105.2(16) . . . 2_556 ?
B3B C1 B4B B1B 103.3(14) . . . 2_556 ?
B3B C1 B4B B2B 38.4(12) . . . 2_556 ?
B3B C1 B4B B5B 139.7(11) . . . . ?
B3B C1 B5B B1B 100.2(15) . . . . ?
B3B C1 B5B B1B 0(2) . . . 2_556 ?
B3B C1 B5B B4B -40.0(15) . . . . ?
B3B C1 B5B B5B 60(3) . . . 2_556 ?
B3B B2B B3B C1 133.6(10) 2_556 . . . ?
B3B B2B B3B B2B 38(2) 2_556 . . 2_556 ?
B3B B2B B3B B4B 101.3(12) 2_556 . . . ?
B3B B3B B4B C1 99(2) 2_556 . . . ?
B3B B3B B4B B1B 4(3) 2_556 . . 2_556 ?
B3B B3B B4B B2B -36.3(18) 2_556 . . 2_556 ?
B3B B3B B4B B5B 63(2) 2_556 . . . ?
B3B B4B B5B C1 36.4(9) . . . . ?
B3B B4B B5B B1B -0.5(17) . . . . ?
B3B B4B B5B B1B -99.3(13) . . . 2_556 ?
B3B B4B B5B B5B -63(2) . . . 2_556 ?
B4A C1 C2 C3 165.1(3) . . . . ?
B4A C1 C2 C6 -16.1(3) . . . . ?
B4A C1 B1A B1A 4.1(4) . . . 2_556 ?
B4A C1 B1A B2A 106.2(2) . . . . ?
B4A C1 B1A B5A -36.0(2) . . . . ?
B4A C1 B1A B5A 66.9(4) . . . 2_556 ?
B4A C1 B2A B1A -104.3(2) . . . . ?
B4A C1 B2A B3A 37.6(2) . . . . ?
B4A C1 B2A B4A -1.7(3) . . . 2_556 ?
B4A C1 B2A B5A -64.4(3) . . . 2_556 ?
B4A C1 B3A B2A -141.2(2) . . . . ?
B4A C1 B3A B3A -39.6(3) . . . 2_556 ?
B4A C1 B3A B4A -102.1(3) . . . 2_556 ?
B4A C1 B5A B1A 142.1(2) . . . . ?
B4A C1 B5A B1A 102.6(3) . . . 2_556 ?
B4A C1 B5A B2A 40.0(3) . . . 2_556 ?
B4A B2A B3A C1 134.9(2) 2_556 . . . ?
B4A B2A B3A B3A 37.5(3) 2_556 . . 2_556 ?
B4A B2A B3A B4A 100.5(2) 2_556 . . . ?
B4A B3A B4A C1 96.8(3) 2_556 . . . ?
B4A B3A B4A B2A 0.1(5) 2_556 . . 2_556 ?
B4A B3A B4A B3A -37.8(4) 2_556 . . 2_556 ?
B4A B3A B4A B5A 63.4(3) 2_556 . . . ?
B4B C1 C2 C3 130.9(10) . . . . ?
B4B C1 C2 C6 -50.3(10) . . . . ?
B4B C1 B1B B2B 103.9(11) . . . . ?
B4B C1 B1B B4B 67.8(15) . . . 2_556 ?
B4B C1 B1B B5B -38.5(12) . . . . ?
B4B C1 B1B B5B 3.2(18) . . . 2_556 ?
B4B C1 B2B B1B -104.5(10) . . . . ?
B4B C1 B2B B3B 36.7(12) . . . . ?
B4B C1 B2B B3B -4.3(18) . . . 2_556 ?
B4B C1 B2B B4B -68.5(15) . . . 2_556 ?
B4B C1 B3B B2B -39.2(15) . . . 2_556 ?
B4B C1 B3B B2B -141.6(11) . . . . ?
B4B C1 B3B B3B -100(2) . . . 2_556 ?
B4B C1 B5B B1B 40.0(15) . . . 2_556 ?
B4B C1 B5B B1B 140.2(11) . . . . ?
B4B C1 B5B B5B 100(2) . . . 2_556 ?
B4B B1B B2B C1 138.3(14) 2_556 . . . ?
B4B B1B B2B B3B 39.8(15) 2_556 . . 2_556 ?
B4B B1B B2B B3B 103.5(15) 2_556 . . . ?
B4B B1B B5B C1 -96.1(16) 2_556 . . . ?
B4B B1B B5B B1B 4(3) 2_556 . . 2_556 ?
B4B B1B B5B B4B -61(2) 2_556 . . . ?
B4B B1B B5B B5B 38.7(14) 2_556 . . 2_556 ?
B4B B2B B3B C1 95.6(15) 2_556 . . . ?
B4B B2B B3B B2B 0(3) 2_556 . . 2_556 ?
B4B B2B B3B B3B -38.0(14) 2_556 . . 2_556 ?
B4B B2B B3B B4B 63.3(19) 2_556 . . . ?
B5A C1 C2 C3 93.1(3) . . . . ?
B5A C1 C2 C6 -88.1(3) . . . . ?
B5A C1 B1A B1A 40.0(3) . . . 2_556 ?
B5A C1 B1A B2A 142.2(2) . . . . ?
B5A C1 B1A B5A 102.8(3) . . . 2_556 ?
B5A C1 B2A B1A -36.1(2) . . . . ?
B5A C1 B2A B3A 105.8(2) . . . . ?
B5A C1 B2A B4A 66.4(3) . . . 2_556 ?
B5A C1 B2A B5A 3.8(3) . . . 2_556 ?
B5A C1 B3A B2A -105.4(2) . . . . ?
B5A C1 B3A B3A -3.8(4) . . . 2_556 ?
B5A C1 B3A B4A -66.3(4) . . . 2_556 ?
B5A C1 B3A B4A 35.8(2) . . . . ?
B5A C1 B4A B2A -39.9(2) . . . 2_556 ?
B5A C1 B4A B3A -102.9(3) . . . 2_556 ?
B5A C1 B4A B3A -142.5(2) . . . . ?
B5A B1A B2A C1 134.6(2) 2_556 . . . ?
B5A B1A B2A C1 33.58(16) . . . . ?
B5A B1A B2A B3A 101.1(2) 2_556 . . . ?
B5A B1A B2A B3A 0.1(3) . . . . ?
B5A B1A B2A B4A 37.7(3) 2_556 . . 2_556 ?
B5A B1A B2A B4A -63.3(3) . . . 2_556 ?
B5A B1A B2A B5A -101.0(2) . . . 2_556 ?
B5A B1A B5A C1 -96.3(3) 2_556 . . . ?
B5A B1A B5A B1A 38.0(3) 2_556 . . 2_556 ?
B5A B1A B5A B2A 0.8(5) 2_556 . . 2_556 ?
B5A B1A B5A B4A -62.6(3) 2_556 . . . ?
B5A B2A B3A C1 97.5(3) 2_556 . . . ?
B5A B2A B3A B3A 0.0(5) 2_556 . . 2_556 ?
B5A B2A B3A B4A 63.1(3) 2_556 . . . ?
B5A B2A B3A B4A -37.5(3) 2_556 . . 2_556 ?
B5B C1 C2 C3 55.6(12) . . . . ?
B5B C1 C2 C6 -125.6(12) . . . . ?
B5B C1 B1B B2B 142.4(12) . . . . ?
B5B C1 B1B B4B 106.3(15) . . . 2_556 ?
B5B C1 B1B B5B 41.7(13) . . . 2_556 ?
B5B C1 B2B B1B -34.0(12) . . . . ?
B5B C1 B2B B3B 66(2) . . . 2_556 ?
B5B C1 B2B B3B 107.2(14) . . . . ?
B5B C1 B2B B4B 2(2) . . . 2_556 ?
B5B C1 B3B B2B 1(2) . . . 2_556 ?
B5B C1 B3B B2B -101.1(15) . . . . ?
B5B C1 B3B B3B -60(3) . . . 2_556 ?
B5B C1 B3B B4B 40.5(14) . . . . ?
B5B C1 B4B B1B -36.5(11) . . . 2_556 ?
B5B C1 B4B B2B -101.3(13) . . . 2_556 ?
B5B C1 B4B B3B -139.7(11) . . . . ?
B5B B1B B2B C1 100.5(17) 2_556 . . . ?
B5B B1B B2B C1 33.5(10) . . . . ?
B5B B1B B2B B3B -65.0(19) . . . 2_556 ?
B5B B1B B2B B3B 2(2) 2_556 . . 2_556 ?
B5B B1B B2B B3B 65.7(18) 2_556 . . . ?
B5B B1B B2B B3B -1.3(15) . . . . ?
B5B B1B B2B B4B -37.8(15) 2_556 . . 2_556 ?
B5B B1B B2B B4B -104.8(14) . . . 2_556 ?
B5B B1B B5B C1 -134.8(9) 2_556 . . . ?
B5B B1B B5B B1B -35(2) 2_556 . . 2_556 ?
B5B B1B B5B B4B -100.2(13) 2_556 . . . ?
