#------------------------------------------------------------------------------
#$Date: 2025-07-06 15:58:29 +0300 (Sun, 06 Jul 2025) $
#$Revision: 300427 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/46/7134606.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_7134606
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                 92.314(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.7559(4)
_cell_length_b                   13.3309(4)
_cell_length_c                   17.2217(4)
_cell_measurement_reflns_used    5034
_cell_measurement_temperature    280.01(10)
_cell_measurement_theta_max      71.8420
_cell_measurement_theta_min      4.7370
_cell_volume                     4302.48(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      280.01(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.976
_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      -0.0180325000
_diffrn_orient_matrix_UB_12      -0.0864392000
_diffrn_orient_matrix_UB_13      -0.0568284000
_diffrn_orient_matrix_UB_21      0.0042257000
_diffrn_orient_matrix_UB_22      -0.0750903000
_diffrn_orient_matrix_UB_23      0.0679931000
_diffrn_orient_matrix_UB_31      -0.0801116000
_diffrn_orient_matrix_UB_32      0.0155269000
_diffrn_orient_matrix_UB_33      0.0126777000
_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  0.0273
_diffrn_reflns_av_unetI/netI     0.0239
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.976
_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       -21
_diffrn_reflns_number            20574
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.405
_diffrn_reflns_theta_min         4.070
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.842
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.55959
_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         0.479
_refine_diff_density_min         -0.362
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     358
_refine_ls_number_reflns         4149
_refine_ls_number_restraints     145
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0410
_refine_ls_R_factor_gt           0.0335
_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)+(0.0682P)²+1.1813P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0991
_refine_ls_wR_factor_ref         0.1054
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3254
_reflns_number_total             4149
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5cc02620b2.cif
_cod_data_source_block           scl0470_tjc_mof_vt_2_14_280_00
_cod_depositor_comments
'Adding full bibliography for 7134590--7134613.cif.'
_cod_database_code               7134606
_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 1.854
_oxdiff_exptl_absorpt_empirical_full_min 0.690
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 0.42163(2) 0.74966(2) 0.74636(2) 0.02482(11) Uani 1 1 d . . . . .
O1 O 0.44449(7) 0.64979(11) 0.83243(7) 0.0475(3) Uani 1 1 d . . . . .
O2 O 0.56369(7) 0.64168(10) 0.83499(7) 0.0434(3) Uani 1 1 d . . . . .
O3 O 0.44106(7) 0.85087(10) 0.66237(7) 0.0437(3) Uani 1 1 d . . . . .
O4 O 0.56025(7) 0.85725(11) 0.67091(7) 0.0464(3) Uani 1 1 d . . . . .
O5 O 0.24956(10) 1.00727(16) 0.41956(11) 0.0774(5) Uani 1 1 d . . . . .
N1 N 0.31213(8) 0.74908(9) 0.74562(9) 0.0310(3) Uani 1 1 d . . . . .
N2A N 0.2439(7) 0.9838(6) 0.5491(4) 0.074(2) Uani 0.559(5) 1 d D . P A 1
N2B N 0.2512(9) 1.0226(8) 0.5487(6) 0.079(3) Uani 0.441(5) 1 d D . P A 2
C1 C 0.08290(9) 0.75004(11) 0.74740(11) 0.0339(4) Uani 1 1 d . . . . .
C2 C 0.16334(10) 0.74974(11) 0.74631(12) 0.0345(4) Uani 1 1 d . . . . .
C3 C 0.20385(8) 0.81875(14) 0.78940(11) 0.0425(4) Uani 1 1 d . . . . .
H3 H 0.181546 0.866729 0.819209 0.051 Uiso 1 1 calc R U . . .
C4 C 0.27721(8) 0.81584(14) 0.78783(10) 0.0402(4) Uani 1 1 d . . . . .
H4 H 0.303531 0.862257 0.817355 0.048 Uiso 1 1 calc R U . . .
C5 C 0.27375(8) 0.68244(14) 0.70436(10) 0.0405(4) Uani 1 1 d . . . . .
H5 H 0.297628 0.635499 0.675070 0.049 Uiso 1 1 calc R U . . .
C6 C 0.20003(8) 0.67977(14) 0.70303(11) 0.0418(4) Uani 1 1 d . . . . .
H6 H 0.175191 0.631777 0.673554 0.050 Uiso 1 1 calc R U . . .
C7 C 0.50363(9) 0.62115(13) 0.86086(9) 0.0343(4) Uani 1 1 d . . . . .
C8 C 0.50211(8) 0.55840(13) 0.93288(9) 0.0326(4) Uani 1 1 d . . . . .
C9 C 0.43939(9) 0.54851(16) 0.97265(11) 0.0440(5) Uani 1 1 d . . . . .
H9 H 0.398273 0.581158 0.954243 0.053 Uiso 1 1 calc R U . . .
C10 C 0.43746(9) 0.49085(15) 1.03909(11) 0.0434(5) Uani 1 1 d . . . . .
H10 H 0.395168 0.485143 1.065130 0.052 Uiso 1 1 calc R U . . .
C11 C 0.50080(9) 0.87888(13) 0.63930(9) 0.0340(4) Uani 1 1 d . . . . .
C12 C 0.50046(8) 0.94191(13) 0.56732(9) 0.0323(4) Uani 1 1 d . . . . .
C13 C 0.56371(9) 0.96898(17) 0.53454(11) 0.0472(5) Uani 1 1 d . . . . .
H13 H 0.606992 0.948710 0.557707 0.057 Uiso 1 1 calc R U . . .
C14 C 0.56295(10) 1.02597(17) 0.46758(11) 0.0486(5) Uani 1 1 d . . . . .
H14 H 0.605837 1.042936 0.445680 0.058 Uiso 1 1 calc R U . . .
C15A C 0.2503(2) 1.0372(6) 0.4877(4) 0.0646(14) Uani 0.559(5) 1 d D . P A 1
H15A H 0.256106 1.105852 0.495158 0.078 Uiso 0.559(5) 1 calc R U P A 1
C15B C 0.2467(3) 0.9750(7) 0.4843(4) 0.0604(16) Uani 0.441(5) 1 d D . P A 2
H15B H 0.240252 0.906014 0.488158 0.072 Uiso 0.441(5) 1 calc R U P A 2
C16A C 0.2500(9) 1.0262(10) 0.6273(6) 0.117(4) Uani 0.559(5) 1 d D . P A 1
H16A H 0.208392 1.009095 0.655139 0.175 Uiso 0.559(5) 1 calc R U P A 1
H16B H 0.254009 1.097874 0.623987 0.175 Uiso 0.559(5) 1 calc R U P A 1
H16C H 0.291661 0.999562 0.654213 0.175 Uiso 0.559(5) 1 calc R U P A 1
C16B C 0.2400(13) 0.9747(12) 0.6243(8) 0.119(5) Uani 0.441(5) 1 d D . P A 2
H16D H 0.283379 0.977562 0.655713 0.178 Uiso 0.441(5) 1 calc R U P A 2
H16E H 0.226374 0.905976 0.616224 0.178 Uiso 0.441(5) 1 calc R U P A 2
H16F H 0.202879 1.009427 0.650119 0.178 Uiso 0.441(5) 1 calc R U P A 2
C17A C 0.2373(3) 0.8757(5) 0.5424(4) 0.113(2) Uani 0.559(5) 1 d D . P A 1
H17A H 0.266951 0.844144 0.582074 0.169 Uiso 0.559(5) 1 calc R U P A 1
H17B H 0.252086 0.854705 0.492214 0.169 Uiso 0.559(5) 1 calc R U P A 1
H17C H 0.188498 0.856602 0.548544 0.169 Uiso 0.559(5) 1 calc R U P A 1
C17B C 0.2597(4) 1.1300(6) 0.5474(6) 0.113(3) Uani 0.441(5) 1 d D . P A 2
H17D H 0.255432 1.153417 0.494718 0.169 Uiso 0.441(5) 1 calc R U P A 2
H17E H 0.305826 1.147455 0.569444 0.169 Uiso 0.441(5) 1 calc R U P A 2
H17F H 0.223357 1.160570 0.577196 0.169 Uiso 0.441(5) 1 calc R U P A 2
B1A B 0.04154(13) 0.8583(2) 0.7755(3) 0.0480(10) Uani 0.871(8) 1 d . . P B 3
H1A H 0.069358 0.928247 0.791847 0.058 Uiso 0.871(8) 1 calc R U P B 3
B1B B 0.0381(10) 0.815(2) 0.8168(14) 0.044(5) Uani 0.129(8) 1 d . . P B 4
H1B H 0.064321 0.859777 0.863137 0.053 Uiso 0.129(8) 1 calc R U P B 4
B2A B 0.04593(14) 0.7510(3) 0.83614(18) 0.0475(10) Uani 0.871(8) 1 d . . P B 3
H2A H 0.076613 0.751627 0.891940 0.057 Uiso 0.871(8) 1 calc R U P B 3
B2B B 0.0409(10) 0.680(2) 0.8174(13) 0.045(5) Uani 0.129(8) 1 d . . P B 4
H2B H 0.069490 0.635584 0.862517 0.054 Uiso 0.129(8) 1 calc R U P B 4
B3A B 0.04185(13) 0.6427(2) 0.7755(3) 0.0479(10) Uani 0.871(8) 1 d . . P B 3
H3A H 0.069865 0.572902 0.791825 0.058 Uiso 0.871(8) 1 calc R U P B 3
B3B B 0.0389(8) 0.6414(15) 0.7236(16) 0.037(5) Uani 0.129(8) 1 d . . P B 4
H3B H 0.065927 0.571936 0.706771 0.045 Uiso 0.129(8) 1 calc R U P B 4
B4A B 0.03465(13) 0.6841(3) 0.6775(2) 0.0481(10) Uani 0.871(8) 1 d . . P B 3
H4A H 0.057957 0.641135 0.630301 0.058 Uiso 0.871(8) 1 calc R U P B 3
B4B B 0.0358(10) 0.7468(19) 0.6645(12) 0.040(5) Uani 0.129(8) 1 d . . P B 4
H4B H 0.058847 0.745420 0.606729 0.048 Uiso 0.129(8) 1 calc R U P B 4
B5A B 0.03515(13) 0.8169(3) 0.6776(2) 0.0483(10) Uani 0.871(8) 1 d . . P B 3
H5A H 0.059045 0.859676 0.630641 0.058 Uiso 0.871(8) 1 calc R U P B 3
B5B B 0.0387(9) 0.8529(15) 0.7246(18) 0.041(5) Uani 0.129(8) 1 d . . P B 4
H5B H 0.065874 0.922449 0.708463 0.049 Uiso 0.129(8) 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 77.69(4) . 2_656 ?
O1 Zn1 O2 90.47(6) . 2_656 ?
O1 Zn1 O4 85.79(7) . 2_656 ?
O1 Zn1 N1 100.61(6) . . ?
O2 Zn1 Zn1 82.32(4) 2_656 2_656 ?
O2 Zn1 O4 162.65(6) 2_656 2_656 ?
O2 Zn1 N1 98.99(5) 2_656 . ?
O3 Zn1 Zn1 79.72(4) . 2_656 ?
O3 Zn1 O1 157.41(6) . . ?
O3 Zn1 O2 86.92(6) . 2_656 ?
O3 Zn1 O4 90.04(6) . 2_656 ?
O3 Zn1 N1 101.96(6) . . ?
O4 Zn1 Zn1 80.33(4) 2_656 2_656 ?
O4 Zn1 N1 98.35(5) 2_656 . ?
N1 Zn1 Zn1 177.89(5) . 2_656 ?
C7 O1 Zn1 130.07(11) . . ?
C7 O2 Zn1 123.06(11) . 2_656 ?
C11 O3 Zn1 127.69(11) . . ?
C11 O4 Zn1 125.77(11) . 2_656 ?
C4 N1 Zn1 120.40(11) . . ?
C5 N1 Zn1 121.68(11) . . ?
C5 N1 C4 117.92(15) . . ?
C15A N2A C16A 122.6(10) . . ?
C15A N2A C17A 119.7(8) . . ?
C17A N2A C16A 117.4(7) . . ?
C15B N2B C16B 123.0(12) . . ?
C15B N2B C17B 118.9(11) . . ?
C17B N2B C16B 117.7(9) . . ?
C2 C1 B1A 117.97(14) . . ?
C2 C1 B1B 121.8(7) . . ?
C2 C1 B2A 117.03(17) . . ?
C2 C1 B2B 119.3(7) . . ?
C2 C1 B3A 117.68(14) . . ?
C2 C1 B3B 117.9(5) . . ?
C2 C1 B4A 119.23(16) . . ?
C2 C1 B4B 119.3(6) . . ?
C2 C1 B5A 119.05(16) . . ?
C2 C1 B5B 119.7(6) . . ?
B1A C1 B4A 113.33(18) . . ?
B1A C1 B5A 62.16(19) . . ?
B1B C1 B2B 62.5(14) . . ?
B2A C1 B1A 62.33(19) . . ?
B2A C1 B3A 63.05(19) . . ?
B2A C1 B4A 114.23(18) . . ?
B2A C1 B5A 113.82(18) . . ?
B3A C1 B1A 114.3(2) . . ?
B3A C1 B4A 62.50(19) . . ?
B3A C1 B5A 113.90(18) . . ?
B3B C1 B1B 110.2(11) . . ?
B3B C1 B2B 58.9(12) . . ?
B4A C1 B5A 62.0(2) . . ?
B4B C1 B1B 110.8(9) . . ?
B4B C1 B2B 110.2(10) . . ?
B4B C1 B3B 62.2(11) . . ?
B5B C1 B1B 59.5(12) . . ?
B5B C1 B2B 112.0(11) . . ?
B5B C1 B3B 114.6(11) . . ?
B5B C1 B4B 64.4(12) . . ?
C3 C2 C1 121.13(16) . . ?
C3 C2 C6 117.26(17) . . ?
C6 C2 C1 121.60(16) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 C2 119.74(17) . . ?
C4 C3 H3 120.1 . . ?
N1 C4 C3 122.75(16) . . ?
N1 C4 H4 118.6 . . ?
C3 C4 H4 118.6 . . ?
N1 C5 H5 118.5 . . ?
N1 C5 C6 123.04(16) . . ?
C6 C5 H5 118.5 . . ?
C2 C6 H6 120.4 . . ?
C5 C6 C2 119.29(17) . . ?
C5 C6 H6 120.4 . . ?
O1 C7 O2 125.88(15) . . ?
O1 C7 C8 116.58(14) . . ?
O2 C7 C8 117.53(14) . . ?
C9 C8 C7 120.37(15) . . ?
C10 C8 C7 120.84(14) 5_667 . ?
C10 C8 C9 118.79(16) 5_667 . ?
C8 C9 H9 119.6 . . ?
C10 C9 C8 120.79(16) . . ?
C10 C9 H9 119.6 . . ?
C8 C10 C9 120.42(16) 5_667 . ?
C8 C10 H10 119.8 5_667 . ?
C9 C10 H10 119.8 . . ?
O3 C11 C12 116.94(14) . . ?
O4 C11 O3 125.53(15) . . ?
O4 C11 C12 117.52(14) . . ?
C13 C12 C11 120.63(15) . . ?
C14 C12 C11 120.65(14) 5_676 . ?
C14 C12 C13 118.71(16) 5_676 . ?
C12 C13 H13 119.8 . . ?
C14 C13 C12 120.31(16) . . ?
C14 C13 H13 119.8 . . ?
C12 C14 C13 120.97(16) 5_676 . ?
C12 C14 H14 119.5 5_676 . ?
C13 C14 H14 119.5 . . ?
O5 C15A N2A 127.1(9) . . ?
O5 C15A H15A 116.4 . . ?
N2A C15A H15A 116.4 . . ?
O5 C15B N2B 128.7(11) . . ?
O5 C15B H15B 115.7 . . ?
N2B C15B H15B 115.7 . . ?
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 105.1(2) . 2_556 ?
C1 B1A H1A 124.7 . . ?
C1 B1A B2A 58.47(15) . . ?
C1 B1A B5A 104.6(2) . 2_556 ?
C1 B1A B5A 58.97(16) . . ?
B1A B1A H1A 122.0 2_556 . ?
B1A B1A B2A 108.30(17) 2_556 . ?
B1A B1A B5A 60.0(3) 2_556 . ?
B2A B1A H1A 121.6 . . ?
B2A B1A B5A 108.0(2) . . ?
B5A B1A H1A 121.4 . . ?
B5A B1A H1A 122.3 2_556 . ?
B5A B1A B2A 59.8(2) 2_556 . ?
B5A B1A B5A 108.2(2) 2_556 . ?
C1 B1B H1B 124.2 . . ?
C1 B1B B2B 59.3(9) . . ?
B2B B1B H1B 122.1 . . ?
B4B B1B C1 106.9(15) 2_556 . ?
B4B B1B H1B 119.9 2_556 . ?
B4B B1B B2B 59.3(15) 2_556 . ?
B5B B1B C1 107.1(16) 2_556 . ?
B5B B1B C1 57.9(9) . . ?
B5B B1B H1B 119.9 2_556 . ?
B5B B1B H1B 120.2 . . ?
B5B B1B B2B 108.1(13) . . ?
B5B B1B B2B 109.5(14) 2_556 . ?
B5B B1B B5B 62.4(17) 2_556 . ?
C1 B2A B1A 59.20(15) . . ?
C1 B2A H2A 124.5 . . ?
C1 B2A B3A 58.48(15) . . ?
C1 B2A B4A 104.7(2) . 2_556 ?
C1 B2A B5A 105.3(2) . 2_556 ?
B1A B2A H2A 121.3 . . ?
B1A B2A B3A 108.0(2) . . ?
B3A B2A H2A 121.8 . . ?
B4A B2A B1A 108.1(2) 2_556 . ?
B4A B2A H2A 122.4 2_556 . ?
B4A B2A B3A 59.7(2) 2_556 . ?
B5A B2A B1A 60.0(2) 2_556 . ?
B5A B2A H2A 122.1 2_556 . ?
B5A B2A B3A 108.0(2) 2_556 . ?
C1 B2B B1B 58.2(10) . . ?
C1 B2B H2B 123.9 . . ?
B1B B2B H2B 123.8 . . ?
B3B B2B C1 106.8(15) 2_556 . ?
B3B B2B C1 59.7(9) . . ?
B3B B2B B1B 106.0(13) 2_556 . ?
B3B B2B B1B 107.4(14) . . ?
B3B B2B H2B 121.5 2_556 . ?
B3B B2B H2B 120.0 . . ?
B4B B2B C1 104.7(14) 2_556 . ?
B4B B2B B1B 57.6(13) 2_556 . ?
B4B B2B H2B 122.4 2_556 . ?
C1 B3A B2A 58.47(15) . . ?
C1 B3A B3A 105.1(2) . 2_556 ?
C1 B3A H3A 124.5 . . ?
C1 B3A B4A 104.6(2) . 2_556 ?
C1 B3A B4A 59.14(16) . . ?
B2A B3A H3A 121.8 . . ?
B3A B3A B2A 107.91(17) 2_556 . ?
B3A B3A H3A 122.2 2_556 . ?
B3A B3A B4A 59.7(3) 2_556 . ?
B4A B3A B2A 59.6(2) 2_556 . ?
B4A B3A B2A 107.8(2) . . ?
B4A B3A H3A 122.5 2_556 . ?
B4A B3A H3A 121.6 . . ?
B4A B3A B4A 107.8(2) 2_556 . ?
C1 B3B B2B 104.4(14) . 2_556 ?
C1 B3B B3B 106.3(13) . 2_556 ?
C1 B3B H3B 123.6 . . ?
C1 B3B B4B 57.2(10) . . ?
B2B B3B C1 61.4(10) . . ?
B2B B3B H3B 123.4 2_556 . ?
B2B B3B H3B 121.0 . . ?
B2B B3B B4B 60.3(15) 2_556 . ?
B2B B3B B4B 108.2(14) . . ?
B3B B3B H3B 122.7 2_556 . ?
B4B B3B H3B 122.1 . . ?
C1 B4A B2A 105.0(2) . 2_556 ?
C1 B4A B3A 104.7(2) . 2_556 ?
C1 B4A B3A 58.36(15) . . ?
C1 B4A H4A 124.8 . . ?
C1 B4A B5A 59.03(15) . . ?
B2A B4A B3A 108.4(2) 2_556 . ?
B2A B4A H4A 122.0 2_556 . ?
B2A B4A B5A 59.9(2) 2_556 . ?
B3A B4A B3A 59.9(3) 2_556 . ?
B3A B4A H4A 122.1 2_556 . ?
B3A B4A H4A 121.6 . . ?
B3A B4A B5A 108.48(19) 2_556 . ?
B5A B4A B3A 108.1(2) . . ?
B5A B4A H4A 121.3 . . ?
C1 B4B B1B 103.5(14) . 2_556 ?
C1 B4B B2B 106.1(15) . 2_556 ?
C1 B4B B3B 60.6(9) . . ?
C1 B4B H4B 124.6 . . ?
C1 B4B B5B 57.6(10) . . ?
B1B B4B B3B 109.1(14) 2_556 . ?
B1B B4B H4B 122.3 2_556 . ?
B1B B4B B5B 57.5(14) 2_556 . ?
B2B B4B B3B 59.1(14) 2_556 . ?
B2B B4B H4B 121.0 2_556 . ?
B2B B4B B5B 108.3(13) 2_556 . ?
B3B B4B H4B 120.8 . . ?
B3B B4B B5B 107.8(15) . . ?
B5B B4B H4B 122.9 . . ?
C1 B5A B1A 104.7(2) . 2_556 ?
C1 B5A B1A 58.87(15) . . ?
C1 B5A B2A 105.0(2) . 2_556 ?
C1 B5A B4A 58.99(15) . . ?
C1 B5A H5A 124.5 . . ?
B1A B5A B1A 59.5(3) 2_556 . ?
B1A B5A B4A 107.97(19) 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 59.9(2) 2_556 . ?
B2A B5A H5A 122.3 2_556 . ?
B4A B5A B1A 108.2(2) . . ?
B4A B5A H5A 121.4 . . ?
C1 B5B B1B 105.5(16) . 2_556 ?
C1 B5B B1B 62.6(10) . . ?
C1 B5B B4B 58.0(10) . . ?
C1 B5B B5B 107.8(15) . 2_556 ?
C1 B5B H5B 122.0 . . ?
B1B B5B B1B 106.0(14) 2_556 . ?
B1B B5B B4B 108.3(14) . . ?
B1B B5B B4B 59.5(16) 2_556 . ?
B1B B5B B5B 58.6(18) . 2_556 ?
B1B B5B B5B 59.0(13) 2_556 2_556 ?
B1B B5B H5B 121.3 . . ?
B1B B5B H5B 123.6 2_556 . ?
B4B B5B H5B 122.3 . . ?
B5B B5B B4B 107.1(12) 2_556 . ?
B5B B5B H5B 122.5 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 2.9374(4) 2_656 ?
Zn1 O1 2.0254(12) . ?
Zn1 O2 2.0351(12) 2_656 ?
Zn1 O3 2.0219(12) . ?
Zn1 O4 2.0406(12) 2_656 ?
Zn1 N1 2.0532(16) . ?
O1 C7 1.254(2) . ?
O2 C7 1.258(2) . ?
O3 C11 1.260(2) . ?
O4 C11 1.255(2) . ?
O5 C15A 1.238(7) . ?
O5 C15B 1.198(8) . ?
N1 C4 1.337(2) . ?
N1 C5 1.331(2) . ?
N2A C15A 1.284(9) . ?
N2A C16A 1.462(10) . ?
N2A C17A 1.451(9) . ?
N2B C15B 1.278(10) . ?
N2B C16B 1.472(12) . ?
N2B C17B 1.440(11) . ?
C1 C2 1.510(2) . ?
C1 B1A 1.717(3) . ?
C1 B1B 1.719(18) . ?
C1 B2A 1.704(3) . ?
C1 B2B 1.738(18) . ?
C1 B3A 1.704(3) . ?
C1 B3B 1.708(18) . ?
C1 B4A 1.718(3) . ?
C1 B4B 1.65(2) . ?
C1 B5A 1.719(3) . ?
C1 B5B 1.641(18) . ?
C2 C3 1.389(2) . ?
C2 C6 1.393(2) . ?
C3 H3 0.9300 . ?
C3 C4 1.378(2) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C5 C6 1.383(2) . ?
C6 H6 0.9300 . ?
C7 C8 1.497(2) . ?
C8 C9 1.391(2) . ?
C8 C10 1.380(2) 5_667 ?
C9 H9 0.9300 . ?
C9 C10 1.380(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.497(2) . ?
C12 C13 1.382(2) . ?
C12 C14 1.379(2) 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 1.758(7) 2_556 ?
B1A H1A 1.1000 . ?
B1A B2A 1.770(5) . ?
B1A B5A 1.766(5) 2_556 ?
B1A B5A 1.774(5) . ?
B1B H1B 1.1000 . ?
B1B B2B 1.79(4) . ?
B1B B4B 1.70(3) 2_556 ?
B1B B5B 1.67(3) . ?
B1B B5B 1.66(3) 2_556 ?
B2A H2A 1.1000 . ?
B2A B3A 1.782(5) . ?
B2A B4A 1.762(5) 2_556 ?
B2A B5A 1.763(5) 2_556 ?
B2B H2B 1.1000 . ?
B2B B3B 1.69(3) . ?
B2B B3B 1.71(3) 2_556 ?
B2B B4B 1.73(3) 2_556 ?
B3A B3A 1.768(7) 2_556 ?
B3A H3A 1.1000 . ?
B3A B4A 1.764(5) 2_556 ?
B3A B4A 1.775(5) . ?
B3B B3B 1.75(4) 2_556 ?
B3B H3B 1.1000 . ?
B3B B4B 1.73(3) . ?
B4A H4A 1.1000 . ?
B4A B5A 1.769(6) . ?
B4B H4B 1.1000 . ?
B4B B5B 1.75(3) . ?
B5A H5A 1.1000 . ?
B5B B5B 1.72(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 -8.4(3) . . . . ?
Zn1 O1 C7 C8 170.47(12) . . . . ?
Zn1 O2 C7 O1 12.9(3) 2_656 . . . ?
Zn1 O2 C7 C8 -165.94(11) 2_656 . . . ?
Zn1 O3 C11 O4 -8.9(3) . . . . ?
Zn1 O3 C11 C12 170.06(11) . . . . ?
Zn1 O4 C11 O3 13.2(3) 2_656 . . . ?
Zn1 O4 C11 C12 -165.75(11) 2_656 . . . ?
Zn1 N1 C4 C3 179.99(15) . . . . ?
Zn1 N1 C5 C6 179.62(15) . . . . ?
O1 C7 C8 C9 -11.0(3) . . . . ?
O1 C7 C8 C10 168.80(17) . . . 5_667 ?
O2 C7 C8 C9 167.96(18) . . . . ?
O2 C7 C8 C10 -12.2(3) . . . 5_667 ?
O3 C11 C12 C13 -174.73(18) . . . . ?
O3 C11 C12 C14 5.2(3) . . . 5_676 ?
O4 C11 C12 C13 4.3(3) . . . . ?
O4 C11 C12 C14 -175.73(18) . . . 5_676 ?
N1 C5 C6 C2 0.2(3) . . . . ?
C1 C2 C3 C4 179.31(18) . . . . ?
C1 C2 C6 C5 -179.66(18) . . . . ?
C1 B1A B2A B3A -33.56(16) . . . . ?
C1 B1A B2A B4A -96.7(2) . . . 2_556 ?
C1 B1A B2A B5A -134.3(2) . . . 2_556 ?
C1 B1A B5A B1A 134.29(16) . . . 2_556 ?
C1 B1A B5A B2A 97.0(2) . . . 2_556 ?
C1 B1A B5A B4A 33.71(14) . . . . ?
C1 B1B B2B B3B -35.3(9) . . . . ?
C1 B1B B2B B3B -100.2(17) . . . 2_556 ?
C1 B1B B2B B4B -138.3(15) . . . 2_556 ?
C1 B1B B5B B1B 99.4(17) . . . 2_556 ?
C1 B1B B5B B4B 36.9(10) . . . . ?
C1 B1B B5B B5B 136.1(11) . . . 2_556 ?
C1 B2A B3A B3A -97.1(3) . . . 2_556 ?
C1 B2A B3A B4A -34.05(16) . . . . ?
C1 B2A B3A B4A -134.7(2) . . . 2_556 ?
C1 B2B B3B B2B -97.6(16) . . . 2_556 ?
C1 B2B B3B B3B -133.8(10) . . . 2_556 ?
C1 B2B B3B B4B -34.1(10) . . . . ?
C1 B3A B4A B2A -96.7(3) . . . 2_556 ?
C1 B3A B4A B3A -134.55(17) . . . 2_556 ?
C1 B3A B4A B5A -33.22(14) . . . . ?
C1 B3B B4B B1B -95.1(16) . . . 2_556 ?
C1 B3B B4B B2B -135.1(13) . . . 2_556 ?
C1 B3B B4B B5B -34.1(10) . . . . ?
C1 B4A B5A B1A -33.66(15) . . . . ?
C1 B4A B5A B1A -96.6(3) . . . 2_556 ?
C1 B4A B5A B2A -134.2(2) . . . 2_556 ?
C1 B4B B5B B1B -137.1(14) . . . 2_556 ?
C1 B4B B5B B1B -38.9(11) . . . . ?
C1 B4B B5B B5B -101(2) . . . 2_556 ?
C2 C1 B1A B1A 149.9(3) . . . 2_556 ?
C2 C1 B1A B2A -107.6(2) . . . . ?
C2 C1 B1A B5A -147.3(2) . . . 2_556 ?
C2 C1 B1A B5A 110.0(2) . . . . ?
C2 C1 B1B B2B -109.0(10) . . . . ?
C2 C1 B1B B4B -145.7(11) . . . 2_556 ?
C2 C1 B1B B5B 148.1(12) . . . 2_556 ?
C2 C1 B1B B5B 108.1(10) . . . . ?
C2 C1 B2A B1A 109.08(18) . . . . ?
C2 C1 B2A B3A -109.00(18) . . . . ?
C2 C1 B2A B4A -148.37(19) . . . 2_556 ?
C2 C1 B2A B5A 149.03(19) . . . 2_556 ?
C2 C1 B2B B1B 112.9(9) . . . . ?
C2 C1 B2B B3B -106.8(9) . . . . ?
C2 C1 B2B B3B -148.4(11) . . . 2_556 ?
C2 C1 B2B B4B 148.4(10) . . . 2_556 ?
C2 C1 B3A B2A 108.0(2) . . . . ?
C2 C1 B3A B3A -150.0(2) . . . 2_556 ?
C2 C1 B3A B4A 147.3(2) . . . 2_556 ?
C2 C1 B3A B4A -110.4(2) . . . . ?
C2 C1 B3B B2B 109.1(9) . . . . ?
C2 C1 B3B B2B -149.6(11) . . . 2_556 ?
C2 C1 B3B B3B 149.4(12) . . . 2_556 ?
C2 C1 B3B B4B -110.3(8) . . . . ?
C2 C1 B4A B2A -149.4(2) . . . 2_556 ?
C2 C1 B4A B3A 107.99(19) . . . . ?
C2 C1 B4A B3A 147.6(2) . . . 2_556 ?
C2 C1 B4A B5A -109.42(19) . . . . ?
C2 C1 B4B B1B -147.3(10) . . . 2_556 ?
C2 C1 B4B B2B 147.2(10) . . . 2_556 ?
C2 C1 B4B B3B 108.1(8) . . . . ?
C2 C1 B4B B5B -111.1(8) . . . . ?
C2 C1 B5A B1A -108.26(19) . . . . ?
C2 C1 B5A B1A -147.9(2) . . . 2_556 ?
C2 C1 B5A B2A 149.6(2) . . . 2_556 ?
C2 C1 B5A B4A 109.71(19) . . . . ?
C2 C1 B5B B1B -111.6(9) . . . . ?
C2 C1 B5B B1B 148.1(12) . . . 2_556 ?
C2 C1 B5B B4B 110.6(9) . . . . ?
C2 C1 B5B B5B -150.1(15) . . . 2_556 ?
C2 C3 C4 N1 0.5(3) . . . . ?
C3 C2 C6 C5 -0.5(3) . . . . ?
C4 N1 C5 C6 0.4(3) . . . . ?
C5 N1 C4 C3 -0.7(3) . . . . ?
C6 C2 C3 C4 0.1(3) . . . . ?
C7 C8 C9 C10 -179.99(18) . . . . ?
C8 C9 C10 C8 -0.2(3) . . . 5_667 ?
C10 C8 C9 C10 0.2(3) 5_667 . . . ?
C11 C12 C13 C14 179.12(19) . . . . ?
C12 C13 C14 C12 0.9(4) . . . 5_676 ?
C14 C12 C13 C14 -0.9(4) 5_676 . . . ?
C16A N2A C15A O5 176.1(11) . . . . ?
C16B N2B C15B O5 174.0(15) . . . . ?
C17A N2A C15A O5 2.2(15) . . . . ?
C17B N2B C15B O5 1(2) . . . . ?
B1A C1 C2 C3 21.0(3) . . . . ?
B1A C1 C2 C6 -159.9(2) . . . . ?
B1A C1 B2A B3A 141.9(2) . . . . ?
B1A C1 B2A B4A 102.5(2) . . . 2_556 ?
B1A C1 B2A B5A 39.9(2) . . . 2_556 ?
B1A C1 B3A B2A -36.8(2) . . . . ?
B1A C1 B3A B3A 65.2(4) . . . 2_556 ?
B1A C1 B3A B4A 2.5(4) . . . 2_556 ?
B1A C1 B3A B4A 104.8(2) . . . . ?
B1A C1 B4A B2A -3.6(3) . . . 2_556 ?
B1A C1 B4A B3A -106.3(2) . . . . ?
B1A C1 B4A B3A -66.6(3) . . . 2_556 ?
B1A C1 B4A B5A 36.3(2) . . . . ?
B1A C1 B5A B1A -39.6(2) . . . 2_556 ?
B1A C1 B5A B2A -102.1(2) . . . 2_556 ?
B1A C1 B5A B4A -142.03(18) . . . . ?
B1A B1A B2A C1 96.8(3) 2_556 . . . ?
B1A B1A B2A B3A 63.3(3) 2_556 . . . ?
B1A B1A B2A B4A 0.2(4) 2_556 . . 2_556 ?
B1A B1A B2A B5A -37.5(3) 2_556 . . 2_556 ?
B1A B1A B5A C1 -134.29(16) 2_556 . . . ?
B1A B1A B5A B2A -37.3(2) 2_556 . . 2_556 ?
B1A B1A B5A B4A -100.57(16) 2_556 . . . ?
B1A B2A B3A C1 33.85(17) . . . . ?
B1A B2A B3A B3A -63.3(3) . . . 2_556 ?
B1A B2A B3A B4A -0.2(2) . . . . ?
B1A B2A B3A B4A -100.9(2) . . . 2_556 ?
B1B C1 C2 C3 -14.9(12) . . . . ?
B1B C1 C2 C6 164.3(12) . . . . ?
B1B C1 B2B B3B 140.3(11) . . . . ?
B1B C1 B2B B3B 98.7(16) . . . 2_556 ?
B1B C1 B2B B4B 35.5(14) . . . 2_556 ?
B1B C1 B3B B2B -37.1(13) . . . . ?
B1B C1 B3B B2B 64(2) . . . 2_556 ?
B1B C1 B3B B3B 3(2) . . . 2_556 ?
B1B C1 B3B B4B 103.5(12) . . . . ?
B1B C1 B4B B1B 2.0(15) . . . 2_556 ?
B1B C1 B4B B2B -63.5(17) . . . 2_556 ?
B1B C1 B4B B3B -102.6(13) . . . . ?
B1B C1 B4B B5B 38.2(13) . . . . ?
B1B C1 B5B B1B -100.3(16) . . . 2_556 ?
B1B C1 B5B B4B -137.8(13) . . . . ?
B1B C1 B5B B5B -38.5(19) . . . 2_556 ?
B1B B2B B3B C1 34.7(9) . . . . ?
B1B B2B B3B B2B -63.0(19) . . . 2_556 ?
B1B B2B B3B B3B -99.1(12) . . . 2_556 ?
B1B B2B B3B B4B 0.5(16) . . . . ?
B1B B4B B5B C1 137.1(14) 2_556 . . . ?
B1B B4B B5B B1B 98.2(14) 2_556 . . . ?
B1B B4B B5B B5B 36.3(18) 2_556 . . 2_556 ?
B2A C1 C2 C3 -50.4(3) . . . . ?
B2A C1 C2 C6 128.7(2) . . . . ?
B2A C1 B1A B1A -102.5(3) . . . 2_556 ?
B2A C1 B1A B5A -142.43(19) . . . . ?
B2A C1 B1A B5A -39.7(2) . . . 2_556 ?
B2A C1 B3A B3A 102.0(3) . . . 2_556 ?
B2A C1 B3A B4A 141.59(19) . . . . ?
B2A C1 B3A B4A 39.3(2) . . . 2_556 ?
B2A C1 B4A B2A 65.3(3) . . . 2_556 ?
B2A C1 B4A B3A 2.2(3) . . . 2_556 ?
B2A C1 B4A B3A -37.4(2) . . . . ?
B2A C1 B4A B5A 105.2(2) . . . . ?
B2A C1 B5A B1A 36.2(2) . . . . ?
B2A C1 B5A B1A -3.5(3) . . . 2_556 ?
B2A C1 B5A B2A -66.0(3) . . . 2_556 ?
B2A C1 B5A B4A -105.9(2) . . . . ?
B2A B1A B5A C1 -33.13(16) . . . . ?
B2A B1A B5A B1A 101.16(19) . . . 2_556 ?
B2A B1A B5A B2A 63.9(3) . . . 2_556 ?
B2A B1A B5A B4A 0.6(2) . . . . ?
B2A B3A B4A C1 33.78(16) . . . . ?
B2A B3A B4A B2A -62.9(3) . . . 2_556 ?
B2A B3A B4A B3A -100.77(19) . . . 2_556 ?
B2A B3A B4A B5A 0.6(2) . . . . ?
B2A B4A B5A C1 134.2(2) 2_556 . . . ?
B2A B4A B5A B1A 100.6(2) 2_556 . . . ?
B2A B4A B5A B1A 37.6(2) 2_556 . . 2_556 ?
B2B C1 C2 C3 -88.9(11) . . . . ?
B2B C1 C2 C6 90.3(11) . . . . ?
B2B C1 B1B B4B -36.7(16) . . . 2_556 ?
B2B C1 B1B B5B -142.9(13) . . . . ?
B2B C1 B1B B5B -102.9(18) . . . 2_556 ?
B2B C1 B3B B2B 101.4(16) . . . 2_556 ?
B2B C1 B3B B3B 40.4(17) . . . 2_556 ?
B2B C1 B3B B4B 140.6(12) . . . . ?
B2B C1 B4B B1B 69.2(17) . . . 2_556 ?
B2B C1 B4B B2B 3.7(14) . . . 2_556 ?
B2B C1 B4B B3B -35.3(12) . . . . ?
B2B C1 B4B B5B 105.5(12) . . . . ?
B2B C1 B5B B1B 35.2(15) . . . . ?
B2B C1 B5B B1B -65(2) . . . 2_556 ?
B2B C1 B5B B4B -102.6(13) . . . . ?
B2B C1 B5B B5B -3(3) . . . 2_556 ?
B2B B1B B5B C1 -33.0(10) . . . . ?
B2B B1B B5B B1B 66.4(18) . . . 2_556 ?
B2B B1B B5B B4B 3.8(17) . . . . ?
B2B B1B B5B B5B 103.0(12) . . . 2_556 ?
B2B B3B B4B C1 135.1(13) 2_556 . . . ?
B2B B3B B4B C1 35.9(11) . . . . ?
B2B B3B B4B B1B -59(2) . . . 2_556 ?
B2B B3B B4B B1B 40.0(16) 2_556 . . 2_556 ?
B2B B3B B4B B2B -99.2(14) . . . 2_556 ?
B2B B3B B4B B5B 101.0(14) 2_556 . . . ?
B2B B3B B4B B5B 1.8(17) . . . . ?
B2B B4B B5B C1 97.9(16) 2_556 . . . ?
B2B B4B B5B B1B -39.2(16) 2_556 . . 2_556 ?
B2B B4B B5B B1B 59(2) 2_556 . . . ?
B2B B4B B5B B5B -3(3) 2_556 . . 2_556 ?
B3A C1 C2 C3 -122.6(3) . . . . ?
B3A C1 C2 C6 56.6(3) . . . . ?
B3A C1 B1A B1A -65.4(4) . . . 2_556 ?
B3A C1 B1A B2A 37.1(2) . . . . ?
B3A C1 B1A B5A -2.6(4) . . . 2_556 ?
B3A C1 B1A B5A -105.3(2) . . . . ?
B3A C1 B2A B1A -141.9(2) . . . . ?
B3A C1 B2A B4A -39.4(2) . . . 2_556 ?
B3A C1 B2A B5A -102.0(2) . . . 2_556 ?
B3A C1 B4A B2A 102.7(2) . . . 2_556 ?
B3A C1 B4A B3A 39.6(2) . . . 2_556 ?
B3A C1 B4A B5A 142.60(18) . . . . ?
B3A C1 B5A B1A 66.3(3) . . . 2_556 ?
B3A C1 B5A B1A 105.9(2) . . . . ?
B3A C1 B5A B2A 3.8(3) . . . 2_556 ?
B3A C1 B5A B4A -36.1(2) . . . . ?
B3A B3A B4A C1 134.55(17) 2_556 . . . ?
B3A B3A B4A B2A 37.9(2) 2_556 . . 2_556 ?
B3A B3A B4A B5A 101.33(17) 2_556 . . . ?
B3A B4A B5A C1 32.95(15) . . . . ?
B3A B4A B5A C1 96.4(3) 2_556 . . . ?
B3A B4A B5A B1A 62.8(3) 2_556 . . . ?
B3A B4A B5A B1A -63.7(3) . . . 2_556 ?
B3A B4A B5A B1A -0.2(4) 2_556 . . 2_556 ?
B3A B4A B5A B1A -0.7(2) . . . . ?
B3A B4A B5A B2A -37.8(3) 2_556 . . 2_556 ?
B3A B4A B5A B2A -101.3(2) . . . 2_556 ?
B3B C1 C2 C3 -157.0(11) . . . . ?
B3B C1 C2 C6 22.2(11) . . . . ?
B3B C1 B1B B2B 35.6(12) . . . . ?
B3B C1 B1B B4B -1(2) . . . 2_556 ?
B3B C1 B1B B5B -107.3(14) . . . . ?
B3B C1 B1B B5B -67(2) . . . 2_556 ?
B3B C1 B2B B1B -140.3(11) . . . . ?
B3B C1 B2B B3B -41.7(13) . . . 2_556 ?
B3B C1 B2B B4B -104.9(16) . . . 2_556 ?
B3B C1 B4B B1B 104.6(15) . . . 2_556 ?
B3B C1 B4B B2B 39.1(13) . . . 2_556 ?
B3B C1 B4B B5B 140.8(12) . . . . ?
B3B C1 B5B B1B 99.9(16) . . . . ?
B3B C1 B5B B1B 0(2) . . . 2_556 ?
B3B C1 B5B B4B -37.9(15) . . . . ?
B3B C1 B5B B5B 61(3) . . . 2_556 ?
B3B B2B B3B C1 133.8(10) 2_556 . . . ?
B3B B2B B3B B2B 36(2) 2_556 . . 2_556 ?
B3B B2B B3B B4B 99.7(13) 2_556 . . . ?
B3B B3B B4B C1 98.6(18) 2_556 . . . ?
B3B B3B B4B B1B 4(3) 2_556 . . 2_556 ?
B3B B3B B4B B2B -36.5(16) 2_556 . . 2_556 ?
B3B B3B B4B B5B 65(2) 2_556 . . . ?
B3B B4B B5B C1 35.3(10) . . . . ?
B3B B4B B5B B1B -3.6(18) . . . . ?
B3B B4B B5B B1B -101.7(15) . . . 2_556 ?
B3B B4B B5B B5B -65(2) . . . 2_556 ?
B4A C1 C2 C3 165.1(2) . . . . ?
B4A C1 C2 C6 -15.7(3) . . . . ?
B4A C1 B1A B1A 3.7(4) . . . 2_556 ?
B4A C1 B1A B2A 106.2(2) . . . . ?
B4A C1 B1A B5A 66.5(3) . . . 2_556 ?
B4A C1 B1A B5A -36.3(2) . . . . ?
B4A C1 B2A B1A -104.7(2) . . . . ?
B4A C1 B2A B3A 37.2(2) . . . . ?
B4A C1 B2A B4A -2.2(3) . . . 2_556 ?
B4A C1 B2A B5A -64.8(3) . . . 2_556 ?
B4A C1 B3A B2A -141.59(19) . . . . ?
B4A C1 B3A B3A -39.6(3) . . . 2_556 ?
B4A C1 B3A B4A -102.3(2) . . . 2_556 ?
B4A C1 B5A B1A 142.03(18) . . . . ?
B4A C1 B5A B1A 102.4(2) . . . 2_556 ?
B4A C1 B5A B2A 39.9(2) . . . 2_556 ?
B4A B2A B3A C1 134.7(2) 2_556 . . . ?
B4A B2A B3A B3A 37.6(3) 2_556 . . 2_556 ?
B4A B2A B3A B4A 100.7(2) 2_556 . . . ?
B4A B3A B4A C1 96.7(3) 2_556 . . . ?
B4A B3A B4A B2A 0.1(4) 2_556 . . 2_556 ?
B4A B3A B4A B3A -37.8(3) 2_556 . . 2_556 ?
B4A B3A B4A B5A 63.5(3) 2_556 . . . ?
B4B C1 C2 C3 131.0(10) . . . . ?
B4B C1 C2 C6 -49.8(10) . . . . ?
B4B C1 B1B B2B 102.6(11) . . . . ?
B4B C1 B1B B4B 65.8(17) . . . 2_556 ?
B4B C1 B1B B5B -40.4(13) . . . . ?
B4B C1 B1B B5B 0(2) . . . 2_556 ?
B4B C1 B2B B1B -103.7(10) . . . . ?
B4B C1 B2B B3B -5.0(18) . . . 2_556 ?
B4B C1 B2B B3B 36.7(12) . . . . ?
B4B C1 B2B B4B -68.2(15) . . . 2_556 ?
B4B C1 B3B B2B -140.6(12) . . . . ?
B4B C1 B3B B2B -39.3(14) . . . 2_556 ?
B4B C1 B3B B3B -100.3(18) . . . 2_556 ?
B4B C1 B5B B1B 37.5(16) . . . 2_556 ?
B4B C1 B5B B1B 137.8(13) . . . . ?
B4B C1 B5B B5B 99(2) . . . 2_556 ?
B4B B1B B2B C1 138.3(15) 2_556 . . . ?
B4B B1B B2B B3B 103.0(16) 2_556 . . . ?
B4B B1B B2B B3B 38.1(15) 2_556 . . 2_556 ?
B4B B1B B5B C1 -96.6(17) 2_556 . . . ?
B4B B1B B5B B1B 3(3) 2_556 . . 2_556 ?
B4B B1B B5B B4B -60(2) 2_556 . . . ?
B4B B1B B5B B5B 39.5(15) 2_556 . . 2_556 ?
B4B B2B B3B C1 95.7(16) 2_556 . . . ?
B4B B2B B3B B2B -2(3) 2_556 . . 2_556 ?
B4B B2B B3B B3B -38.1(13) 2_556 . . 2_556 ?
B4B B2B B3B B4B 62(2) 2_556 . . . ?
B5A C1 C2 C3 92.9(3) . . . . ?
B5A C1 C2 C6 -87.9(3) . . . . ?
B5A C1 B1A B1A 40.0(3) . . . 2_556 ?
B5A C1 B1A B2A 142.43(19) . . . . ?
B5A C1 B1A B5A 102.7(2) . . . 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(2) . . . 2_556 ?
B5A C1 B3A B2A -105.7(2) . . . . ?
B5A C1 B3A B3A -3.7(4) . . . 2_556 ?
B5A C1 B3A B4A 35.9(2) . . . . ?
B5A C1 B3A B4A -66.4(3) . . . 2_556 ?
B5A C1 B4A B2A -39.9(2) . . . 2_556 ?
B5A C1 B4A B3A -142.60(18) . . . . ?
B5A C1 B4A B3A -103.0(2) . . . 2_556 ?
B5A B1A B2A C1 134.3(2) 2_556 . . . ?
B5A B1A B2A C1 33.32(16) . . . . ?
B5A B1A B2A B3A -0.2(3) . . . . ?
B5A B1A B2A B3A 100.8(2) 2_556 . . . ?
B5A B1A B2A B4A -63.4(3) . . . 2_556 ?
B5A B1A B2A B4A 37.6(2) 2_556 . . 2_556 ?
B5A B1A B2A B5A -101.0(2) . . . 2_556 ?
B5A B1A B5A C1 -96.4(3) 2_556 . . . ?
B5A B1A B5A B1A 37.9(3) 2_556 . . 2_556 ?
B5A B1A B5A B2A 0.6(4) 2_556 . . 2_556 ?
B5A B1A B5A B4A -62.7(3) 2_556 . . . ?
B5A B2A B3A C1 97.3(3) 2_556 . . . ?
B5A B2A B3A B3A 0.1(4) 2_556 . . 2_556 ?
B5A B2A B3A B4A 63.2(3) 2_556 . . . ?
B5A B2A B3A B4A -37.5(2) 2_556 . . 2_556 ?
B5B C1 C2 C3 55.5(13) . . . . ?
B5B C1 C2 C6 -125.3(13) . . . . ?
B5B C1 B1B B2B 142.9(13) . . . . ?
B5B C1 B1B B4B 106.2(16) . . . 2_556 ?
B5B C1 B1B B5B 40.0(13) . . . 2_556 ?
B5B C1 B2B B1B -34.0(13) . . . . ?
B5B C1 B2B B3B 106.3(14) . . . . ?
B5B C1 B2B B3B 65(2) . . . 2_556 ?
B5B C1 B2B B4B 1(2) . . . 2_556 ?
B5B C1 B3B B2B 0(2) . . . 2_556 ?
B5B C1 B3B B2B -101.8(15) . . . . ?
B5B C1 B3B B3B -61(2) . . . 2_556 ?
B5B C1 B3B B4B 38.8(15) . . . . ?
B5B C1 B4B B1B -36.2(13) . . . 2_556 ?
B5B C1 B4B B2B -101.7(14) . . . 2_556 ?
B5B C1 B4B B3B -140.8(12) . . . . ?
B5B B1B B2B C1 98.8(19) 2_556 . . . ?
B5B B1B B2B C1 32.5(10) . . . . ?
B5B B1B B2B B3B 64(2) 2_556 . . . ?
B5B B1B B2B B3B -67.7(18) . . . 2_556 ?
B5B B1B B2B B3B -1(2) 2_556 . . 2_556 ?
B5B B1B B2B B3B -2.8(16) . . . . ?
B5B B1B B2B B4B -39.5(17) 2_556 . . 2_556 ?
B5B B1B B2B B4B -105.8(15) . . . 2_556 ?
B5B B1B B5B C1 -136.1(11) 2_556 . . . ?
B5B B1B B5B B1B -37(2) 2_556 . . 2_556 ?
B5B B1B B5B B4B -99.2(14) 2_556 . . . ?
