#------------------------------------------------------------------------------
#$Date: 2024-12-06 18:49:16 +0200 (Fri, 06 Dec 2024) $
#$Revision: 296411 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/30/1573069.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_1573069
loop_
_publ_author_name
'Griffin, Liam P.'
'Aldridge, Simon'
_publ_section_title
;
 Zinc borylation and reduction by a diborane(4) species via B-O
 bond formation.
;
_journal_issue                   46
_journal_name_full               'Chemical science'
_journal_page_first              19577
_journal_page_last               19582
_journal_paper_doi               10.1039/d4sc06389a
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C49 H65 B N4 O Zn'
_chemical_formula_sum            'C49 H65 B N4 O Zn'
_chemical_formula_weight         802.23
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-08-15
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-09-19 deposited with the CCDC.	2024-11-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.4280(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.1404(2)
_cell_length_b                   15.15920(10)
_cell_length_c                   19.0592(2)
_cell_measurement_reflns_used    40686
_cell_measurement_temperature    149.98(11)
_cell_measurement_theta_max      76.3230
_cell_measurement_theta_min      3.6890
_cell_volume                     4570.87(8)
_computing_cell_refinement       'CrysAlisPro 1.171.43.95a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.43.95a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.43.95a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.98(11)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5035
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -40.00  27.00   1.00    1.50    --  -41.77  57.00  90.00   67
  2  ω    -20.00  31.00   1.00    1.50    --  -41.77  37.00 -30.00   51
  3  ω      2.00  33.00   1.00    1.50    --  -41.77  19.00-150.00   31
  4  ω      7.00  37.00   1.00    1.50    --  -41.77  19.00-180.00   30
  5  ω     46.00  83.00   1.00    1.50    --   41.77-125.00 -30.00   37
  6  ω     24.00  59.00   1.00    1.50    --   41.77  57.00  60.00   35
  7  ω     41.00  71.00   1.00    6.00    --  111.00 -45.00 150.00   30
  8  ω     49.00  75.00   1.00    6.00    --  111.00 -61.00 -60.00   26
  9  ω     41.00  72.00   1.00    6.00    --  111.00 -45.00 120.00   31
 10  ω    101.00 127.00   1.00    6.00    --  111.00  30.00-120.00   26
 11  ω     98.00 130.00   1.00    6.00    --  111.00  45.00  30.00   32
 12  ω    147.00 173.00   1.00    6.00    --  111.00  45.00  30.00   26
 13  ω     54.00 106.00   1.00    6.00    --  111.00-111.00  90.00   52
 14  ω     90.00 150.00   1.00    6.00    --  111.00  45.00 -90.00   60
 15  ω     42.00  68.00   1.00    6.00    --  111.00 -45.00 -60.00   26
 16  ω     45.00  70.00   1.00    6.00    --  111.00 -45.00-180.00   25
 17  ω     59.00  91.00   1.00    6.00    --  111.00 -61.00  30.00   32
 18  ω     60.00  97.00   1.00    6.00    --  111.00-111.00  60.00   37
 19  ω     43.00  72.00   1.00    6.00    --  111.00 -45.00  60.00   29
 20  ω     40.00 100.00   1.00    6.00    --  111.00-111.00 -30.00   60
 21  ω     63.00  92.00   1.00    6.00    --  111.00 -94.00 -30.00   29
 22  ω    149.00 178.00   1.00    6.00    --  111.00  30.00-120.00   29
 23  ω     41.00  71.00   1.00    6.00    --  111.00 -45.00   0.00   30
 24  ω     43.00 108.00   1.00    6.00    --  111.00-111.00  30.00   65
 25  ω    131.00 172.00   1.00    6.00    --  111.00  77.00  90.00   41
 26  ω     41.00  72.00   1.00    6.00    --  111.00 -45.00  90.00   31
 27  ω     11.00  37.00   1.00    1.50    --  -41.77  19.00 150.00   26
 28  ω      0.00  26.00   1.00    1.50    --  -41.77  19.00-120.00   26
 29  ω     -4.00  21.00   1.00    1.50    --  -41.77  19.00 -90.00   25
 30  ω    -20.00  18.00   1.00    1.50    --  -41.77  37.00 -60.00   38
 31  ω     50.00  76.00   1.00    1.50    --   41.77 -99.00  90.00   26
 32  ω     35.00  77.00   1.00    1.50    --   41.77-125.00-120.00   42
 33  ω     24.00  50.00   1.00    1.50    --   41.77  57.00  30.00   26
 34  ω    117.00 162.00   1.00    6.00    --  111.00  77.00-180.00   45
 35  ω     74.00 106.00   1.00    6.00    --  111.00-111.00 150.00   32
 36  ω    100.00 177.00   1.00    6.00    --  111.00  30.00 150.00   77
 37  ω     87.00 117.00   1.00    6.00    --  111.00  30.00-150.00   30
 38  ω    126.00 152.00   1.00    6.00    --  111.00  30.00-150.00   26
 39  ω    142.00 168.00   1.00    6.00    --  111.00  45.00 120.00   26
 40  ω     67.00 109.00   1.00    6.00    --  111.00-111.00-180.00   42
 41  ω     40.00  65.00   1.00    6.00    --  111.00 -45.00-120.00   25
 42  ω    110.00 168.00   1.00    6.00    --  111.00 111.00-120.00   58
 43  ω     54.00  92.00   1.00    6.00    --  111.00 -61.00-150.00   38
 44  ω    118.00 161.00   1.00    6.00    --  111.00  30.00   0.00   43
 45  ω     78.00 109.00   1.00    6.00    --  111.00-111.00 120.00   31
 46  ω     60.00  99.00   1.00    6.00    --  111.00 -91.00-141.00   39
 47  ω     47.00  75.00   1.00    6.00    --  111.00-111.00 120.00   28
 48  ω     83.00 109.00   1.00    6.00    --  111.00-111.00-120.00   26
 49  ω     83.00 109.00   1.00    6.00    --  111.00-111.00   0.00   26
 50  ω     84.00 109.00   1.00    6.00    --  111.00-111.00  60.00   25
 51  ω     91.00 117.00   1.00    6.00    --  111.00  61.00-150.00   26
 52  ω    130.00 177.00   1.00    6.00    --  111.00  61.00-150.00   47
 53  ω     73.00 109.00   1.00    6.00    --  111.00-111.00 -60.00   36
 54  ω     63.00 109.00   1.00    6.00    --  111.00-111.00-150.00   46
 55  ω     -3.00  22.00   1.00    1.50    --   34.00  92.00 -92.49   25
 56  ω   -111.00 -19.00   1.00    1.50    --  -41.77 -37.00 150.00   92
 57  ω    -46.00 -19.00   1.00    1.50    --  -41.77 -37.00 -90.00   27
 58  ω    -73.00 -24.00   1.00    1.50    --  -41.77  77.00  60.00   49
 59  ω    -98.00 -47.00   1.00    1.50    --  -41.77 -37.00 -90.00   51
 60  ω     13.00  39.00   1.00    1.50    --   46.00  82.00 -48.65   26
 61  ω     14.00  39.00   1.00    1.50    --   46.00  81.00  34.87   25
 62  ω     13.00  40.00   1.00    1.50    --   46.00  82.00-163.50   27
 63  ω     15.00  41.00   1.00    1.50    --   46.00  82.00 110.50   26
 64  ω     89.00 115.00   1.00    1.50    --   58.00  70.00-178.88   26
 65  ω     30.00  58.00   1.00    1.50    --   58.00  70.00-178.88   28
 66  ω     36.00  61.00   1.00    1.50    --   66.00  70.00 -41.68   25
 67  ω     36.00  62.00   1.00    1.50    --   66.00  71.00 -73.32   26
 68  ω     37.00  63.00   1.00    1.50    --   66.00  69.00-155.94   26
 69  ω     40.00  85.00   1.00    1.50    --   70.00  70.00  53.64   45
 70  ω     40.00  65.00   1.00    1.50    --   70.00  70.00  23.26   25
 71  ω     40.00  65.00   1.00    1.50    --   70.00  71.00-132.30   25
 72  ω     40.00  65.00   1.00    1.50    --   70.00  71.00  95.95   25
 73  ω     40.00  81.00   1.00    1.50    --   70.00  71.00-110.18   41
 74  ω     40.00  66.00   1.00    1.50    --   70.00  71.00 -29.64   26
 75  ω     40.00  90.00   1.00    1.50    --   70.00  70.00 127.75   50
 76  ω     40.00  66.00   1.00    1.50    --   70.00  71.00 -10.83   26
 77  ω     83.00 111.00   1.00    6.00    --  111.00  61.00-180.00   28
 78  ω     83.00 108.00   1.00    6.00    --  111.00  61.00 -90.00   25
 79  ω    112.00 174.00   1.00    6.00    --  111.00  61.00 -60.00   62
 80  ω     83.00 130.00   1.00    6.00    --  111.00  61.00-120.00   47
 81  ω    146.00 172.00   1.00    6.00    --  111.00  61.00 120.00   26
 82  ω    145.00 171.00   1.00    6.00    --  111.00  61.00 -90.00   26
 83  ω     83.00 108.00   1.00    6.00    --  111.00  61.00 -60.00   25
 84  ω     83.00 118.00   1.00    6.00    --  111.00  61.00 120.00   35
 85  ω    126.00 158.00   1.00    6.00    --  111.00  45.00  90.00   32
 86  ω    148.00 174.00   1.00    6.00    --  111.00  61.00  30.00   26
 87  ω     87.00 113.00   1.00    6.00    --  111.00  45.00   0.00   26
 88  ω     83.00 143.00   1.00    6.00    --  111.00  61.00  30.00   60
 89  ω     83.00 129.00   1.00    6.00    --  111.00  61.00 -30.00   46
 90  ω     43.00  69.00   1.00    6.00    --  111.00 -45.00-150.00   26
 91  ω     83.00 125.00   1.00    6.00    --  111.00  61.00  90.00   42
 92  ω    144.00 176.00   1.00    6.00    --  111.00  61.00 150.00   32
 93  ω     41.00  67.00   1.00    6.00    --  111.00 -45.00 -30.00   26
 94  ω     83.00 119.00   1.00    6.00    --  111.00  61.00 150.00   36
 95  ω     89.00 119.00   1.00    6.00    --  111.00  45.00 -60.00   30
 96  ω    128.00 154.00   1.00    6.00    --  111.00  45.00 -60.00   26
 97  ω     83.00 109.00   1.00    6.00    --  111.00  61.00-150.00   26
 98  ω     89.00 115.00   1.00    6.00    --  111.00  45.00 -30.00   26
 99  ω    140.00 172.00   1.00    6.00    --  111.00  45.00 -30.00   32
100  ω     87.00 114.00   1.00    6.00    --  111.00  45.00  90.00   27
101  ω    117.00 172.00   1.00    6.00    --  111.00  61.00  60.00   55
102  ω    138.00 174.00   1.00    6.00    --  111.00  61.00   0.00   36
103  ω     83.00 109.00   1.00    6.00    --  111.00  61.00  60.00   26
104  ω    122.00 161.00   1.00    6.00    --  111.00  61.00-180.00   39
105  ω     83.00 113.00   1.00    6.00    --  111.00  61.00   0.00   30
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0270058000
_diffrn_orient_matrix_UB_12      0.0966747000
_diffrn_orient_matrix_UB_13      -0.0065251000
_diffrn_orient_matrix_UB_21      -0.0171857000
_diffrn_orient_matrix_UB_22      0.0193706000
_diffrn_orient_matrix_UB_23      0.0751883000
_diffrn_orient_matrix_UB_31      0.0919259000
_diffrn_orient_matrix_UB_32      -0.0247455000
_diffrn_orient_matrix_UB_33      0.0332450000
_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  0.0488
_diffrn_reflns_av_unetI/netI     0.0201
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            103585
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.274
_diffrn_reflns_theta_min         3.755
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.030
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92958
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.95a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.166
_exptl_crystal_description       block
_exptl_crystal_F_000             1720
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.360
_refine_diff_density_min         -0.338
_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     542
_refine_ls_number_reflns         9545
_refine_ls_number_restraints     114
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0392
_refine_ls_R_factor_gt           0.0319
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0506P)²+1.2035P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0863
_refine_ls_wR_factor_ref         0.0921
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8233
_reflns_number_total             9545
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc06389a2.cif
_cod_data_source_block           101lglg24_auto
_cod_depositor_comments
'Adding full bibliography for 1573067--1573071.cif.'
_cod_database_code               1573069
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C50 H50 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.
;
_shelx_estimated_absorpt_t_max   0.904
_shelx_estimated_absorpt_t_min   0.904
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C35-C37 \\sim C35-C37A
 with sigma of 0.02
 C36A-C35 \\sim C37A-C35 \\sim C36-C35 \\sim C37-C35
 with sigma of 0.02
3. Rigid bond restraints
 C26, C27, C28, C29, C30, C31
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C36A \\sim C36: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
C37A \\sim C37: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
C26 \\sim C27 \\sim C28 \\sim C29 \\sim C30 \\sim C31: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
Uanis(C36) \\sim Ueq, Uanis(C37A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 C26, C27, C28, C29, C30, C31
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(H35A)=Sof(C36A)=Sof(H36D)=Sof(H36E)=Sof(H36F)=Sof(C37A)=Sof(H37D)=
 Sof(H37E)=Sof(H37F)=1-FVAR(1)
 Sof(H35)=Sof(C37)=Sof(H37A)=Sof(H37B)=Sof(H37C)=Sof(C36)=Sof(H36A)=Sof(H36B)=
 Sof(H36C)=FVAR(1)
7.a Ternary CH refined with riding coordinates:
 C47(H47), C44(H44), C32(H32), C35(H35), C35(H35A)
7.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C24(H24), C19(H19), C17(H17), C25(H25), C8(H8), C40(H40), C42(H42),
 C10(H10), C41(H41), C28(H28), C30(H30), C29(H29)
7.c Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C5(H5A,H5B,H5C), C1(H1A,H1B,H1C), C21(H21A,H21B,H21C),
 C34(H34A,H34B,H34C), C45(H45A,H45B,H45C), C12(H12A,H12B,H12C), C13(H13A,H13B,
 H13C), C14(H14A,H14B,H14C), C49(H49A,H49B,H49C), C48(H48A,H48B,H48C), C22(H22A,
 H22B,H22C), C46(H46A,H46B,H46C), C33(H33A,H33B,H33C), C37(H37A,H37B,H37C),
 C36(H36A,H36B,H36C), C36A(H36D,H36E,H36F), C37A(H37D,H37E,H37F)
;
_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 1.221
_oxdiff_exptl_absorpt_empirical_full_min 0.878
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.29658(2) 0.51920(2) 0.79948(2) 0.02582(6) Uani 1 1 d . . . . .
O1 O 0.25550(7) 0.55137(8) 0.70888(6) 0.0408(3) Uani 1 1 d . . . . .
N2 N 0.41659(7) 0.49559(8) 0.82976(6) 0.0278(2) Uani 1 1 d . . . . .
N1 N 0.25658(7) 0.48469(8) 0.88440(6) 0.0278(2) Uani 1 1 d . . . . .
N3 N 0.14515(7) 0.65260(8) 0.63956(6) 0.0300(2) Uani 1 1 d . . . . .
N4 N 0.20772(7) 0.55353(8) 0.57695(6) 0.0306(2) Uani 1 1 d . . . . .
C15 C 0.47896(8) 0.53259(9) 0.79378(7) 0.0279(3) Uani 1 1 d . . . . .
C20 C 0.51562(8) 0.61371(9) 0.81744(7) 0.0295(3) Uani 1 1 d . . . . .
C2 C 0.30823(9) 0.44112(9) 0.93610(7) 0.0297(3) Uani 1 1 d . . . . .
C4 C 0.44352(9) 0.44667(9) 0.88761(7) 0.0300(3) Uani 1 1 d . . . . .
C26 C 0.11518(9) 0.69995(10) 0.69408(8) 0.0337(3) Uani 1 1 d . U . . .
C16 C 0.50189(9) 0.48859(10) 0.73616(8) 0.0345(3) Uani 1 1 d . . . . .
C6 C 0.17335(9) 0.50661(9) 0.89547(7) 0.0282(3) Uani 1 1 d . . . . .
C7 C 0.15900(9) 0.58863(9) 0.92403(8) 0.0337(3) Uani 1 1 d . . . . .
C3 C 0.39179(9) 0.41837(10) 0.93437(8) 0.0332(3) Uani 1 1 d . . . . .
H3 H 0.417310 0.377750 0.970141 0.040 Uiso 1 1 calc R U . . .
C23 C 0.48783(10) 0.66329(10) 0.87719(8) 0.0370(3) Uani 1 1 d . . . . .
H23A H 0.429477 0.683552 0.861200 0.055 Uiso 1 1 calc R U . . .
H23B H 0.524893 0.714294 0.890610 0.055 Uiso 1 1 calc R U . . .
H23C H 0.491011 0.624322 0.918664 0.055 Uiso 1 1 calc R U . . .
C5 C 0.53602(9) 0.42103(11) 0.90751(8) 0.0374(3) Uani 1 1 d . . . . .
H5A H 0.553436 0.393436 0.866239 0.056 Uiso 1 1 calc R U . . .
H5B H 0.544130 0.379241 0.947522 0.056 Uiso 1 1 calc R U . . .
H5C H 0.570285 0.473851 0.921638 0.056 Uiso 1 1 calc R U . . .
C38 C 0.26176(9) 0.49103(10) 0.55314(7) 0.0319(3) Uani 1 1 d . . . . .
C24 C 0.11154(9) 0.66151(11) 0.56643(8) 0.0380(3) Uani 1 1 d . . . . .
H24 H 0.069091 0.702613 0.546096 0.046 Uiso 1 1 calc R U . . .
C19 C 0.57838(9) 0.64799(11) 0.78458(8) 0.0369(3) Uani 1 1 d . . . . .
H19 H 0.603725 0.702863 0.800532 0.044 Uiso 1 1 calc R U . . .
C43 C 0.32828(11) 0.52139(10) 0.52190(8) 0.0382(3) Uani 1 1 d . . . . .
C1 C 0.27653(10) 0.41612(11) 1.00327(8) 0.0378(3) Uani 1 1 d . . . . .
H1A H 0.260577 0.469587 1.026280 0.057 Uiso 1 1 calc R U . . .
H1B H 0.321346 0.385192 1.036376 0.057 Uiso 1 1 calc R U . . .
H1C H 0.227192 0.377435 0.990508 0.057 Uiso 1 1 calc R U . . .
C11 C 0.10764(9) 0.44569(10) 0.87685(8) 0.0360(3) Uani 1 1 d . . . . .
C17 C 0.56526(10) 0.52510(12) 0.70524(9) 0.0422(4) Uani 1 1 d . . . . .
H17 H 0.582010 0.495085 0.666554 0.051 Uiso 1 1 calc R U . . .
C25 C 0.14820(10) 0.60344(12) 0.52947(8) 0.0404(3) Uani 1 1 d . . . . .
H25 H 0.135879 0.596954 0.478896 0.049 Uiso 1 1 calc R U . . .
C8 C 0.07752(10) 0.60824(10) 0.93371(9) 0.0391(3) Uani 1 1 d . . . . .
H8 H 0.067392 0.663601 0.953806 0.047 Uiso 1 1 calc R U . . .
C27 C 0.04072(10) 0.67073(11) 0.71481(10) 0.0437(4) Uani 1 1 d . U . . .
C39 C 0.24902(10) 0.40075(10) 0.56239(8) 0.0364(3) Uani 1 1 d . . . . .
C31 C 0.16210(12) 0.77178(12) 0.72619(10) 0.0465(4) Uani 1 1 d . U . . .
C47 C 0.34613(12) 0.61967(11) 0.51853(10) 0.0460(4) Uani 1 1 d . . . . .
H47 H 0.291837 0.651564 0.518261 0.055 Uiso 1 1 calc R U . . .
C40 C 0.30262(12) 0.34107(11) 0.53777(10) 0.0453(4) Uani 1 1 d . . . . .
H40 H 0.294576 0.279575 0.543348 0.054 Uiso 1 1 calc R U . . .
C21 C 0.45875(11) 0.40415(12) 0.70798(10) 0.0465(4) Uani 1 1 d . . . . .
H21A H 0.464127 0.360943 0.746875 0.070 Uiso 1 1 calc R U . . .
H21B H 0.485240 0.380774 0.669829 0.070 Uiso 1 1 calc R U . . .
H21C H 0.398785 0.415726 0.688901 0.070 Uiso 1 1 calc R U . . .
C9 C 0.01124(10) 0.54993(11) 0.91509(9) 0.0390(3) Uani 1 1 d . . . . .
C42 C 0.38006(13) 0.45934(12) 0.49791(10) 0.0490(4) Uani 1 1 d . . . . .
H42 H 0.424897 0.478632 0.476039 0.059 Uiso 1 1 calc R U . . .
C10 C 0.02726(10) 0.46888(12) 0.88715(9) 0.0421(4) Uani 1 1 d . . . . .
H10 H -0.017748 0.427859 0.874640 0.050 Uiso 1 1 calc R U . . .
C18 C 0.60474(10) 0.60389(13) 0.72910(9) 0.0440(4) Uani 1 1 d . . . . .
C41 C 0.36682(13) 0.36964(12) 0.50562(10) 0.0504(4) Uani 1 1 d . . . . .
H41 H 0.402189 0.327977 0.488648 0.060 Uiso 1 1 calc R U . . .
C44 C 0.17769(10) 0.36786(11) 0.59658(10) 0.0446(4) Uani 1 1 d . . . . .
H44 H 0.156732 0.419205 0.621031 0.054 Uiso 1 1 calc R U . . .
C32 C -0.01155(11) 0.59690(13) 0.67333(12) 0.0533(5) Uani 1 1 d . . . . .
H32 H -0.007542 0.604176 0.621956 0.064 Uiso 1 1 calc R U . . .
B1 B 0.20812(9) 0.58276(10) 0.64955(8) 0.0272(3) Uani 1 1 d . . . . .
C34 C 0.02472(14) 0.50638(14) 0.69673(14) 0.0616(5) Uani 1 1 d . . . . .
H34A H 0.085658 0.506250 0.697702 0.092 Uiso 1 1 calc R U . . .
H34B H -0.002793 0.461611 0.662881 0.092 Uiso 1 1 calc R U . . .
H34C H 0.014635 0.493051 0.744645 0.092 Uiso 1 1 calc R U . . .
C45 C 0.20576(13) 0.29751(16) 0.65272(11) 0.0603(5) Uani 1 1 d . . . . .
H45A H 0.222475 0.244364 0.629742 0.090 Uiso 1 1 calc R U . . .
H45B H 0.159018 0.283326 0.676674 0.090 Uiso 1 1 calc R U . . .
H45C H 0.253951 0.319329 0.688057 0.090 Uiso 1 1 calc R U . . .
C12 C 0.22907(12) 0.65494(11) 0.94345(12) 0.0534(5) Uani 1 1 d . . . . .
H12A H 0.276816 0.627721 0.976045 0.080 Uiso 1 1 calc R U . . .
H12B H 0.208690 0.705700 0.967000 0.080 Uiso 1 1 calc R U . . .
H12C H 0.247369 0.674603 0.899953 0.080 Uiso 1 1 calc R U . . .
C13 C -0.07726(11) 0.57410(14) 0.92404(11) 0.0529(4) Uani 1 1 d . . . . .
H13A H -0.074062 0.620603 0.960192 0.079 Uiso 1 1 calc R U . . .
H13B H -0.104883 0.521988 0.939412 0.079 Uiso 1 1 calc R U . . .
H13C H -0.110014 0.595316 0.878296 0.079 Uiso 1 1 calc R U . . .
C28 C 0.01805(14) 0.71239(15) 0.77304(12) 0.0634(6) Uani 1 1 d . U . . .
H28 H -0.031026 0.693429 0.789254 0.076 Uiso 1 1 calc R U . . .
C14 C 0.12263(12) 0.35703(13) 0.84588(12) 0.0553(5) Uani 1 1 d . . . . .
H14A H 0.069925 0.323067 0.837206 0.083 Uiso 1 1 calc R U . . .
H14B H 0.165956 0.325030 0.879662 0.083 Uiso 1 1 calc R U . . .
H14C H 0.141767 0.365328 0.800637 0.083 Uiso 1 1 calc R U . . .
C49 C 0.40810(17) 0.64778(13) 0.58524(13) 0.0662(6) Uani 1 1 d . . . . .
H49A H 0.385866 0.631462 0.627710 0.099 Uiso 1 1 calc R U . . .
H49B H 0.416099 0.711835 0.584473 0.099 Uiso 1 1 calc R U . . .
H49C H 0.462419 0.618245 0.586685 0.099 Uiso 1 1 calc R U . . .
C30 C 0.13548(18) 0.81128(15) 0.78424(12) 0.0694(6) Uani 1 1 d . U . . .
H30 H 0.166107 0.859902 0.807892 0.083 Uiso 1 1 calc R U . . .
C48 C 0.37708(15) 0.64636(15) 0.45093(13) 0.0660(6) Uani 1 1 d . . . . .
H48A H 0.433089 0.620836 0.451958 0.099 Uiso 1 1 calc R U . . .
H48B H 0.380583 0.710805 0.448639 0.099 Uiso 1 1 calc R U . . .
H48C H 0.337432 0.624590 0.408763 0.099 Uiso 1 1 calc R U . . .
C29 C 0.06518(19) 0.78035(17) 0.80752(12) 0.0774(7) Uani 1 1 d . U . . .
H29 H 0.049241 0.806629 0.848115 0.093 Uiso 1 1 calc R U . . .
C22 C 0.67407(14) 0.64206(19) 0.69541(13) 0.0705(7) Uani 1 1 d . . . . .
H22A H 0.656075 0.699446 0.674007 0.106 Uiso 1 1 calc R U . . .
H22B H 0.685669 0.601930 0.658208 0.106 Uiso 1 1 calc R U . . .
H22C H 0.725421 0.649569 0.732153 0.106 Uiso 1 1 calc R U . . .
C46 C 0.10467(15) 0.3349(2) 0.54021(15) 0.0873(9) Uani 1 1 d . . . . .
H46A H 0.084998 0.382296 0.506038 0.131 Uiso 1 1 calc R U . . .
H46B H 0.058364 0.316227 0.563214 0.131 Uiso 1 1 calc R U . . .
H46C H 0.123386 0.284673 0.514902 0.131 Uiso 1 1 calc R U . . .
C33 C -0.10489(14) 0.59939(19) 0.6763(2) 0.0954(11) Uani 1 1 d . . . . .
H33A H -0.111939 0.586984 0.725198 0.143 Uiso 1 1 calc R U . . .
H33B H -0.135165 0.554823 0.643685 0.143 Uiso 1 1 calc R U . . .
H33C H -0.127772 0.657953 0.661785 0.143 Uiso 1 1 calc R U . . .
C35 C 0.23829(13) 0.80545(14) 0.69834(12) 0.0596(5) Uani 1 1 d D . . . .
H35 H 0.234571 0.785664 0.647760 0.072 Uiso 0.64(2) 1 calc R U P A 1
H35A H 0.241314 0.763563 0.658395 0.072 Uiso 0.36(2) 1 calc R U P A 2
C37 C 0.3202(4) 0.7737(5) 0.7439(4) 0.0521(15) Uani 0.64(2) 1 d D U P A 1
H37A H 0.323775 0.793600 0.793359 0.078 Uiso 0.64(2) 1 calc R U P A 1
H37B H 0.367861 0.797734 0.725255 0.078 Uiso 0.64(2) 1 calc R U P A 1
H37C H 0.322067 0.709093 0.742768 0.078 Uiso 0.64(2) 1 calc R U P A 1
C36 C 0.2374(4) 0.9096(4) 0.7015(8) 0.095(3) Uani 0.64(2) 1 d D U P A 1
H36A H 0.182614 0.931561 0.675932 0.142 Uiso 0.64(2) 1 calc R U P A 1
H36B H 0.282423 0.933136 0.679080 0.142 Uiso 0.64(2) 1 calc R U P A 1
H36C H 0.246747 0.928840 0.751591 0.142 Uiso 0.64(2) 1 calc R U P A 1
C36A C 0.2316(10) 0.8931(11) 0.6616(11) 0.090(4) Uani 0.36(2) 1 d D U P A 2
H36D H 0.184832 0.891754 0.620035 0.135 Uiso 0.36(2) 1 calc R U P A 2
H36E H 0.284492 0.905858 0.645767 0.135 Uiso 0.36(2) 1 calc R U P A 2
H36F H 0.221000 0.938994 0.694931 0.135 Uiso 0.36(2) 1 calc R U P A 2
C37A C 0.3213(10) 0.7908(16) 0.7483(10) 0.100(5) Uani 0.36(2) 1 d D U P A 2
H37D H 0.323400 0.826072 0.791729 0.150 Uiso 0.36(2) 1 calc R U P A 2
H37E H 0.367418 0.808498 0.724818 0.150 Uiso 0.36(2) 1 calc R U P A 2
H37F H 0.327209 0.728164 0.761126 0.150 Uiso 0.36(2) 1 calc R U P A 2
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 N2 119.59(5) . . ?
O1 Zn1 N1 139.57(5) . . ?
N1 Zn1 N2 100.40(5) . . ?
B1 O1 Zn1 164.59(10) . . ?
C15 N2 Zn1 122.50(9) . . ?
C4 N2 Zn1 119.52(9) . . ?
C4 N2 C15 117.92(11) . . ?
C2 N1 Zn1 119.35(9) . . ?
C2 N1 C6 118.12(11) . . ?
C6 N1 Zn1 122.50(9) . . ?
C26 N3 B1 126.96(12) . . ?
C24 N3 C26 123.90(12) . . ?
C24 N3 B1 108.90(12) . . ?
C38 N4 B1 128.36(11) . . ?
C25 N4 C38 122.58(12) . . ?
C25 N4 B1 108.85(12) . . ?
C20 C15 N2 118.66(12) . . ?
C16 C15 N2 120.53(13) . . ?
C16 C15 C20 120.80(13) . . ?
C15 C20 C23 120.80(13) . . ?
C19 C20 C15 118.78(13) . . ?
C19 C20 C23 120.42(14) . . ?
N1 C2 C3 124.71(13) . . ?
N1 C2 C1 118.76(13) . . ?
C3 C2 C1 116.50(12) . . ?
N2 C4 C3 124.03(12) . . ?
N2 C4 C5 119.65(13) . . ?
C3 C4 C5 116.29(12) . . ?
C27 C26 N3 118.56(15) . . ?
C31 C26 N3 118.67(14) . . ?
C31 C26 C27 122.74(16) . . ?
C15 C16 C21 120.74(14) . . ?
C17 C16 C15 118.33(14) . . ?
C17 C16 C21 120.93(14) . . ?
C7 C6 N1 119.66(13) . . ?
C7 C6 C11 120.77(13) . . ?
C11 C6 N1 119.57(13) . . ?
C6 C7 C8 118.36(14) . . ?
C6 C7 C12 121.13(14) . . ?
C8 C7 C12 120.51(14) . . ?
C2 C3 C4 129.59(13) . . ?
C2 C3 H3 115.2 . . ?
C4 C3 H3 115.2 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C43 C38 N4 119.07(13) . . ?
C39 C38 N4 119.76(13) . . ?
C39 C38 C43 121.16(14) . . ?
N3 C24 H24 125.2 . . ?
C25 C24 N3 109.68(12) . . ?
C25 C24 H24 125.2 . . ?
C20 C19 H19 119.2 . . ?
C18 C19 C20 121.55(15) . . ?
C18 C19 H19 119.2 . . ?
C38 C43 C47 120.40(13) . . ?
C42 C43 C38 118.44(15) . . ?
C42 C43 C47 121.07(15) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C6 C11 C14 121.07(14) . . ?
C10 C11 C6 118.54(14) . . ?
C10 C11 C14 120.39(15) . . ?
C16 C17 H17 118.9 . . ?
C18 C17 C16 122.11(14) . . ?
C18 C17 H17 118.9 . . ?
N4 C25 H25 125.3 . . ?
C24 C25 N4 109.48(13) . . ?
C24 C25 H25 125.3 . . ?
C7 C8 H8 118.9 . . ?
C9 C8 C7 122.19(14) . . ?
C9 C8 H8 118.9 . . ?
C26 C27 C32 120.03(15) . . ?
C28 C27 C26 117.13(19) . . ?
C28 C27 C32 122.84(18) . . ?
C38 C39 C44 121.26(14) . . ?
C40 C39 C38 118.36(15) . . ?
C40 C39 C44 120.37(15) . . ?
C26 C31 C30 117.11(19) . . ?
C26 C31 C35 120.96(17) . . ?
C30 C31 C35 121.9(2) . . ?
C43 C47 H47 107.5 . . ?
C43 C47 C48 113.06(16) . . ?
C49 C47 C43 109.83(15) . . ?
C49 C47 H47 107.5 . . ?
C49 C47 C48 111.22(18) . . ?
C48 C47 H47 107.5 . . ?
C39 C40 H40 119.4 . . ?
C41 C40 C39 121.19(16) . . ?
C41 C40 H40 119.4 . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C8 C9 C10 118.28(14) . . ?
C8 C9 C13 121.07(16) . . ?
C10 C9 C13 120.65(16) . . ?
C43 C42 H42 119.6 . . ?
C41 C42 C43 120.74(16) . . ?
C41 C42 H42 119.6 . . ?
C11 C10 H10 119.1 . . ?
C9 C10 C11 121.85(15) . . ?
C9 C10 H10 119.1 . . ?
C19 C18 C17 118.33(14) . . ?
C19 C18 C22 120.27(17) . . ?
C17 C18 C22 121.39(16) . . ?
C40 C41 C42 120.08(15) . . ?
C40 C41 H41 120.0 . . ?
C42 C41 H41 120.0 . . ?
C39 C44 H44 107.5 . . ?
C45 C44 C39 112.89(14) . . ?
C45 C44 H44 107.5 . . ?
C46 C44 C39 110.77(17) . . ?
C46 C44 H44 107.5 . . ?
C46 C44 C45 110.51(17) . . ?
C27 C32 H32 106.9 . . ?
C34 C32 C27 111.61(17) . . ?
C34 C32 H32 106.9 . . ?
C33 C32 C27 114.4(2) . . ?
C33 C32 H32 106.9 . . ?
C33 C32 C34 109.75(17) . . ?
O1 B1 N3 130.17(13) . . ?
O1 B1 N4 126.73(13) . . ?
N4 B1 N3 103.09(11) . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
C7 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C13 H13A 109.5 . . ?
C9 C13 H13B 109.5 . . ?
C9 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C27 C28 H28 119.4 . . ?
C29 C28 C27 121.1(2) . . ?
C29 C28 H28 119.4 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C31 C30 H30 119.7 . . ?
C29 C30 C31 120.7(2) . . ?
C29 C30 H30 119.7 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C28 C29 C30 121.04(19) . . ?
C28 C29 H29 119.5 . . ?
C30 C29 H29 119.5 . . ?
C18 C22 H22A 109.5 . . ?
C18 C22 H22B 109.5 . . ?
C18 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C35 H35 109.7 . . ?
C31 C35 H35A 102.6 . . ?
C31 C35 C36 107.9(4) . . ?
C37 C35 C31 111.6(4) . . ?
C37 C35 H35 109.7 . . ?
C37 C35 C36 108.0(4) . . ?
C36 C35 H35 109.7 . . ?
C36A C35 C31 118.2(5) . . ?
C36A C35 H35A 102.6 . . ?
C36A C35 C37A 113.7(10) . . ?
C37A C35 C31 114.3(9) . . ?
C37A C35 H35A 102.6 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C36A H36D 109.5 . . ?
C35 C36A H36E 109.5 . . ?
C35 C36A H36F 109.5 . . ?
H36D C36A H36E 109.5 . . ?
H36D C36A H36F 109.5 . . ?
H36E C36A H36F 109.5 . . ?
C35 C37A H37D 109.5 . . ?
C35 C37A H37E 109.5 . . ?
C35 C37A H37F 109.5 . . ?
H37D C37A H37E 109.5 . . ?
H37D C37A H37F 109.5 . . ?
H37E C37A H37F 109.5 . . ?
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 O1 1.7905(10) . ?
Zn1 N2 1.9417(11) . ?
Zn1 N1 1.9298(11) . ?
O1 B1 1.3218(18) . ?
N2 C15 1.4394(18) . ?
N2 C4 1.3284(18) . ?
N1 C2 1.3329(18) . ?
N1 C6 1.4394(17) . ?
N3 C26 1.4241(18) . ?
N3 C24 1.3985(18) . ?
N3 B1 1.4538(18) . ?
N4 C38 1.4217(18) . ?
N4 C25 1.4034(18) . ?
N4 B1 1.4518(19) . ?
C15 C20 1.400(2) . ?
C15 C16 1.3961(19) . ?
C20 C23 1.5051(19) . ?
C20 C19 1.393(2) . ?
C2 C3 1.399(2) . ?
C2 C1 1.5178(19) . ?
C4 C3 1.404(2) . ?
C4 C5 1.5165(18) . ?
C26 C27 1.409(2) . ?
C26 C31 1.396(2) . ?
C16 C17 1.392(2) . ?
C16 C21 1.504(2) . ?
C6 C7 1.395(2) . ?
C6 C11 1.398(2) . ?
C7 C8 1.396(2) . ?
C7 C12 1.503(2) . ?
C3 H3 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C38 C43 1.404(2) . ?
C38 C39 1.400(2) . ?
C24 H24 0.9500 . ?
C24 C25 1.337(2) . ?
C19 H19 0.9500 . ?
C19 C18 1.387(2) . ?
C43 C47 1.521(2) . ?
C43 C42 1.394(2) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C11 C10 1.395(2) . ?
C11 C14 1.507(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.387(3) . ?
C25 H25 0.9500 . ?
C8 H8 0.9500 . ?
C8 C9 1.379(2) . ?
C27 C32 1.525(3) . ?
C27 C28 1.388(3) . ?
C39 C40 1.396(2) . ?
C39 C44 1.515(2) . ?
C31 C30 1.398(3) . ?
C31 C35 1.521(3) . ?
C47 H47 1.0000 . ?
C47 C49 1.515(3) . ?
C47 C48 1.526(2) . ?
C40 H40 0.9500 . ?
C40 C41 1.374(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C9 C10 1.384(2) . ?
C9 C13 1.517(2) . ?
C42 H42 0.9500 . ?
C42 C41 1.389(3) . ?
C10 H10 0.9500 . ?
C18 C22 1.511(2) . ?
C41 H41 0.9500 . ?
C44 H44 1.0000 . ?
C44 C45 1.515(3) . ?
C44 C46 1.514(3) . ?
C32 H32 1.0000 . ?
C32 C34 1.524(3) . ?
C32 C33 1.519(3) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C28 H28 0.9500 . ?
C28 C29 1.369(4) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C30 H30 0.9500 . ?
C30 C29 1.380(4) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C29 H29 0.9500 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C35 H35 1.0000 . ?
C35 H35A 1.0000 . ?
C35 C37 1.510(5) . ?
C35 C36 1.581(6) . ?
C35 C36A 1.495(10) . ?
C35 C37A 1.498(12) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C36A H36D 0.9800 . ?
C36A H36E 0.9800 . ?
C36A H36F 0.9800 . ?
C37A H37D 0.9800 . ?
C37A H37E 0.9800 . ?
C37A H37F 0.9800 . ?
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 B1 N3 26.6(6) . . . . ?
Zn1 O1 B1 N4 -153.4(4) . . . . ?
Zn1 N2 C15 C20 90.71(13) . . . . ?
Zn1 N2 C15 C16 -88.87(15) . . . . ?
Zn1 N2 C4 C3 -7.8(2) . . . . ?
Zn1 N2 C4 C5 174.36(10) . . . . ?
Zn1 N1 C2 C3 0.7(2) . . . . ?
Zn1 N1 C2 C1 178.72(10) . . . . ?
Zn1 N1 C6 C7 -84.43(15) . . . . ?
Zn1 N1 C6 C11 95.01(14) . . . . ?
N2 Zn1 O1 B1 -161.0(4) . . . . ?
N2 C15 C20 C23 -2.61(19) . . . . ?
N2 C15 C20 C19 177.50(12) . . . . ?
N2 C15 C16 C17 -177.13(13) . . . . ?
N2 C15 C16 C21 3.2(2) . . . . ?
N2 C4 C3 C2 -7.6(3) . . . . ?
N1 Zn1 O1 B1 28.2(5) . . . . ?
N1 C2 C3 C4 11.8(3) . . . . ?
N1 C6 C7 C8 179.59(13) . . . . ?
N1 C6 C7 C12 0.1(2) . . . . ?
N1 C6 C11 C10 -179.14(14) . . . . ?
N1 C6 C11 C14 0.5(2) . . . . ?
N3 C26 C27 C32 -7.1(2) . . . . ?
N3 C26 C27 C28 173.40(14) . . . . ?
N3 C26 C31 C30 -173.82(15) . . . . ?
N3 C26 C31 C35 6.7(2) . . . . ?
N3 C24 C25 N4 0.1(2) . . . . ?
N4 C38 C43 C47 4.4(2) . . . . ?
N4 C38 C43 C42 -179.14(15) . . . . ?
N4 C38 C39 C40 179.35(14) . . . . ?
N4 C38 C39 C44 0.8(2) . . . . ?
C15 N2 C4 C3 169.35(13) . . . . ?
C15 N2 C4 C5 -8.5(2) . . . . ?
C15 C20 C19 C18 0.3(2) . . . . ?
C15 C16 C17 C18 -1.1(2) . . . . ?
C20 C15 C16 C17 3.3(2) . . . . ?
C20 C15 C16 C21 -176.33(14) . . . . ?
C20 C19 C18 C17 1.8(3) . . . . ?
C20 C19 C18 C22 -178.93(18) . . . . ?
C2 N1 C6 C7 93.57(16) . . . . ?
C2 N1 C6 C11 -86.98(17) . . . . ?
C4 N2 C15 C20 -86.34(16) . . . . ?
C4 N2 C15 C16 94.09(16) . . . . ?
C26 N3 C24 C25 -174.97(15) . . . . ?
C26 N3 B1 O1 -5.2(3) . . . . ?
C26 N3 B1 N4 174.81(13) . . . . ?
C26 C27 C32 C34 81.5(2) . . . . ?
C26 C27 C32 C33 -153.09(18) . . . . ?
C26 C27 C28 C29 1.5(3) . . . . ?
C26 C31 C30 C29 -0.7(3) . . . . ?
C26 C31 C35 C37 -100.9(3) . . . . ?
C26 C31 C35 C36 140.5(5) . . . . ?
C26 C31 C35 C36A 110.2(11) . . . . ?
C26 C31 C35 C37A -111.8(11) . . . . ?
C16 C15 C20 C23 176.97(13) . . . . ?
C16 C15 C20 C19 -2.9(2) . . . . ?
C16 C17 C18 C19 -1.4(3) . . . . ?
C16 C17 C18 C22 179.34(19) . . . . ?
C6 N1 C2 C3 -177.34(13) . . . . ?
C6 N1 C2 C1 0.65(19) . . . . ?
C6 C7 C8 C9 -0.9(2) . . . . ?
C6 C11 C10 C9 0.0(3) . . . . ?
C7 C6 C11 C10 0.3(2) . . . . ?
C7 C6 C11 C14 179.92(16) . . . . ?
C7 C8 C9 C10 1.2(2) . . . . ?
C7 C8 C9 C13 -178.06(16) . . . . ?
C23 C20 C19 C18 -179.57(15) . . . . ?
C5 C4 C3 C2 170.34(15) . . . . ?
C38 N4 C25 C24 -174.91(14) . . . . ?
C38 N4 B1 O1 -5.6(2) . . . . ?
C38 N4 B1 N3 174.42(13) . . . . ?
C38 C43 C47 C49 89.8(2) . . . . ?
C38 C43 C47 C48 -145.28(17) . . . . ?
C38 C43 C42 C41 -0.9(3) . . . . ?
C38 C39 C40 C41 0.4(3) . . . . ?
C38 C39 C44 C45 -133.72(18) . . . . ?
C38 C39 C44 C46 101.7(2) . . . . ?
C24 N3 C26 C27 78.87(18) . . . . ?
C24 N3 C26 C31 -102.97(17) . . . . ?
C24 N3 B1 O1 -179.70(16) . . . . ?
C24 N3 B1 N4 0.27(15) . . . . ?
C43 C38 C39 C40 -1.9(2) . . . . ?
C43 C38 C39 C44 179.54(15) . . . . ?
C43 C42 C41 C40 -0.6(3) . . . . ?
C1 C2 C3 C4 -166.22(15) . . . . ?
C11 C6 C7 C8 0.2(2) . . . . ?
C11 C6 C7 C12 -179.32(16) . . . . ?
C25 N4 C38 C43 71.9(2) . . . . ?
C25 N4 C38 C39 -109.32(17) . . . . ?
C25 N4 B1 O1 179.74(15) . . . . ?
C25 N4 B1 N3 -0.23(16) . . . . ?
C8 C9 C10 C11 -0.7(3) . . . . ?
C27 C26 C31 C30 4.3(2) . . . . ?
C27 C26 C31 C35 -175.25(15) . . . . ?
C27 C28 C29 C30 1.8(3) . . . . ?
C39 C38 C43 C47 -174.32(15) . . . . ?
C39 C38 C43 C42 2.1(2) . . . . ?
C39 C40 C41 C42 0.8(3) . . . . ?
C31 C26 C27 C32 174.77(15) . . . . ?
C31 C26 C27 C28 -4.7(2) . . . . ?
C31 C30 C29 C28 -2.3(3) . . . . ?
C47 C43 C42 C41 175.57(18) . . . . ?
C40 C39 C44 C45 47.8(2) . . . . ?
C40 C39 C44 C46 -76.8(2) . . . . ?
C21 C16 C17 C18 178.51(17) . . . . ?
C42 C43 C47 C49 -86.5(2) . . . . ?
C42 C43 C47 C48 38.4(3) . . . . ?
C44 C39 C40 C41 178.97(17) . . . . ?
C32 C27 C28 C29 -177.89(18) . . . . ?
B1 N3 C26 C27 -94.91(17) . . . . ?
B1 N3 C26 C31 83.25(19) . . . . ?
B1 N3 C24 C25 -0.21(18) . . . . ?
B1 N4 C38 C43 -102.06(18) . . . . ?
B1 N4 C38 C39 76.7(2) . . . . ?
B1 N4 C25 C24 0.12(19) . . . . ?
C12 C7 C8 C9 178.54(16) . . . . ?
C13 C9 C10 C11 178.55(16) . . . . ?
C28 C27 C32 C34 -99.1(2) . . . . ?
C28 C27 C32 C33 26.3(3) . . . . ?
C14 C11 C10 C9 -179.63(17) . . . . ?
C30 C31 C35 C37 79.6(3) . . . . ?
C30 C31 C35 C36 -39.0(5) . . . . ?
C30 C31 C35 C36A -69.2(11) . . . . ?
C30 C31 C35 C37A 68.7(11) . . . . ?
C35 C31 C30 C29 178.78(19) . . . . ?
