# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mi20022
_database_code_depnum_ccdc_archive 'CCDC 2101027'
loop_
_audit_author_name
_audit_author_address
'Marina Uzelac'
;University of Edinburgh
United Kingdom
;
_audit_update_record             
;
2021-08-03 deposited with the CCDC.	2021-09-13 downloaded from the CCDC.
;
_audit_creation_date             2020-11-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C40 H46 Li N3 O3 Zn)'
_chemical_formula_sum            'C80 H92 Li2 N6 O6 Zn2'
_chemical_formula_weight         1378.21
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C80 H88 Li2 N6 O6 Zn2 '
_chemical_oxdiff_usercomment     '@ 120 K MU420'
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'
Li Li 0.0008 0.0003 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   8.88420(10)
_cell_length_b                   14.3691(2)
_cell_length_c                   14.33240(10)
_cell_angle_alpha                90
_cell_angle_beta                 99.2620(10)
_cell_angle_gamma                90
_cell_volume                     1805.79(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    39147
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      75.6480
_cell_measurement_theta_min      4.3290
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.257
_exptl_absorpt_correction_T_max  0.7540
_exptl_absorpt_correction_T_min  0.6234
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1189 before and 0.0930 after correction.
The Ratio of minimum to maximum transmission is 0.8268.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       blade
_exptl_crystal_F_000             728
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 -1 0.0345
0 0 1 0.0418
0 1 0 0.2442
0 -1 0 0.2405
-1 0 0 0.0545
1 0 0 0.0380
0 4 8 0.1016
0 -4 -8 0.0902
1 0 -2 0.0342
-1 0 2 0.0529
1 0 2 0.0368
-1 0 -2 0.0457

_exptl_crystal_recrystallization_method 
'The material was recrystallised from a mixture of THF and hexane  by solvent layering'
_exptl_crystal_size_max          0.485
_exptl_crystal_size_mid          0.098
_exptl_crystal_size_min          0.076
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0002 -0.0000 -0.9995 0.0956 0.0265 0.0447
0.0002 0.0000 0.9995 -0.0956 -0.0265 -0.0447
-0.0000 1.0007 0.0003 -0.0410 -0.0165 0.0978
0.0000 -1.0007 -0.0003 0.0410 0.0165 -0.0978
-1.0000 0.0001 0.0009 -0.0246 0.1729 0.0186
1.0000 -0.0001 -0.0009 0.0246 -0.1729 -0.0186
-0.0026 3.9160 8.3421 -0.9584 -0.2852 0.0095
-0.0021 -3.7617 -8.4093 0.9584 0.2852 0.0087
0.9996 -0.0001 -1.9999 0.2158 -0.1198 0.0709
-0.9996 0.0001 1.9999 -0.2158 0.1198 -0.0709
1.0004 -0.0001 1.9981 -0.1666 -0.2260 -0.1080
-1.0004 0.0001 -1.9981 0.1666 0.2260 0.1080

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0697
_diffrn_reflns_av_unetI/netI     0.0382
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            54236
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         76.206
_diffrn_reflns_theta_min         4.386
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1574
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -116.00 -19.00   1.00    2.50    --  -41.67 -32.00 -58.00   97
  2  ω     19.00 116.00   1.00    2.50    --   41.67  32.00 100.00   97
  3  ω     88.00 178.00   1.00    7.50    --  111.00  32.00 100.00   90
  4  ω     37.00 134.00   1.00    7.50    --  111.00 -32.00 -58.00   97
  5  ω   -112.00 -15.00   1.00    2.50    --  -41.67 -57.00-120.00   97
  6  ω    -65.00  32.00   1.00    2.50    --  -41.67  32.00 100.00   97
  7  ω      5.00 120.00   1.00    2.50    --   41.67  19.00  60.00  115
  8  ω     61.00 128.00   1.00    2.50    --   41.67 178.00 120.00   67
  9  ω     61.00 128.00   1.00    2.50    --   41.67 178.00 -60.00   67
 10  ω     11.00  42.00   1.00    2.50    --   41.67  76.00 138.08   31
 11  ω     10.00  42.00   1.00    2.50    --   41.67  78.00  46.38   32
 12  ω    -32.00  65.00   1.00    2.50    --   41.67 -32.00 -58.00   97
 13  ω     14.00  42.00   1.00    2.50    --   46.00  80.00 -58.55   28
 14  ω     14.00  42.00   1.00    2.50    --   46.00  80.00 170.18   28
 15  ω     14.00  42.00   1.00    2.50    --   46.00  80.00-150.83   28
 16  ω     13.00  42.00   1.00    2.50    --   46.00  82.00  67.86   29
 17  ω     32.00 134.00   1.00    2.50    --   62.00  73.00  88.47  102
 18  ω     31.00 135.00   1.00    2.50    --   62.00  74.00 -14.63  104
 19  ω     31.00 135.00   1.00    2.50    --   62.00  74.00-121.50  104
 20  ω     31.00 135.00   1.00    2.50    --   62.00  74.00 166.96  104
 21  ω     35.00 139.00   1.00    2.50    --   66.00  74.00 -91.28  104
 22  ω     35.00 139.00   1.00    2.50    --   66.00  74.00 112.21  104
 23  ω     35.00 139.00   1.00    2.50    --   66.00  74.00 -49.16  104
 24  ω     36.00 138.00   1.00    2.50    --   66.00  73.00-168.34  102
 25  ω     40.00 142.00   1.00    2.50    --   70.00  72.00  37.29  102
 26  ω     40.00 142.00   1.00    2.50    --   70.00  72.00-119.50  102
 27  ω     39.00 143.00   1.00    2.50    --   70.00  74.00   9.82  104
 28  ω     46.00 144.00   1.00    2.50    --   74.00  61.00 -19.13   98
 29  ω     46.00 144.00   1.00    2.50    --   74.00  62.00 158.59   98
 30  ω     56.00  82.00   1.00    7.50    --   82.00  62.00  25.89   26
 31  ω     56.00  84.00   1.00    7.50    --   82.00  57.00  61.69   28
 32  ω     59.00  88.00   1.00    7.50    --   86.00  59.00 -80.75   29
 33  ω     60.00 100.00   1.00    7.50    --   86.00  65.00 110.04   40
 34  ω    112.00 162.00   1.00    7.50    --   90.00  72.00  71.33   50
 35  ω     60.00  89.00   1.00    7.50    --   90.00  72.00  71.33   29
 36  ω    134.00 159.00   1.00    7.50    --   90.00  57.00-125.67   25
 37  ω     64.00 127.00   1.00    7.50    --   90.00  57.00-125.67   63
 38  ω     61.00 130.00   1.00    7.50    --   90.00  72.00 176.15   69
 39  ω     65.00 152.00   1.00    7.50    --   94.00  71.00 -90.35   87
 40  ω     66.00  91.00   1.00    7.50    --   94.00  67.00 -19.84   25
 41  ω     76.00 102.00   1.00    7.50    --  106.00  71.00 -60.40   26
 42  ω     84.00 178.00   1.00    7.50    --  111.00  61.00-180.00   94
 43  ω     31.00 106.00   1.00    7.50    --  111.00 -94.00   0.00   75
 44  ω     41.00 112.00   1.00    7.50    --  111.00-125.00 150.00   71
 45  ω    135.00 168.00   1.00    7.50    --  111.00  70.00 125.34   33
 46  ω     75.00 112.00   1.00    7.50    --  111.00-125.00 -60.00   37
 47  ω     81.00 130.00   1.00    7.50    --  111.00  70.00 125.34   49
 48  ω    127.00 178.00   1.00    7.50    --  111.00  61.00   0.00   51
 49  ω     84.00 113.00   1.00    7.50    --  111.00  61.00   0.00   29
 50  ω     31.00 107.00   1.00    7.50    --  111.00 -94.00 150.00   76
 51  ω     88.00 119.00   1.00    7.50    --  111.00  61.00 -90.00   31
 52  ω     78.00 108.00   1.00    7.50    --  111.00-102.00  71.11   30
 53  ω     45.00 120.00   1.00    7.50    --  111.00 -45.00 150.00   75
 54  ω     62.00 136.00   1.00    7.50    --  111.00 -61.00 -30.00   74
 55  ω     84.00 162.00   1.00    7.50    --  111.00  61.00  60.00   78
 56  ω     83.00 128.00   1.00    7.50    --  111.00  61.00  90.00   45
 57  ω    111.00 176.00   1.00    7.50    --  111.00  61.00-150.00   65
 58  ω     83.00 110.00   1.00    7.50    --  111.00  61.00-150.00   27
 59  ω     83.00 132.00   1.00    7.50    --  111.00  61.00  30.00   49
 60  ω    129.00 168.00   1.00    7.50    --  111.00  63.00 -20.48   39
 61  ω     84.00 123.00   1.00    7.50    --  111.00  63.00 -20.48   39
 62  ω    130.00 157.00   1.00    7.50    --  111.00  61.00 120.00   27
 63  ω     83.00 173.00   1.00    7.50    --  111.00  61.00 150.00   90
 64  ω     87.00 129.00   1.00    7.50    --  111.00  45.00 -90.00   42
 65  ω     66.00 107.00   1.00    7.50    --  111.00 -94.00-150.00   41
 66  ω     83.00 109.00   1.00    7.50    --  111.00  61.00 120.00   26
 67  ω     31.00 107.00   1.00    7.50    --  111.00 -94.00 -60.00   76
 68  ω    129.00 178.00   1.00    7.50    --  111.00  55.00-124.68   49
 69  ω     85.00 112.00   1.00    7.50    --  111.00  55.00-124.68   27
 70  ω     53.00  93.00   1.00    7.50    --  111.00-125.00-150.00   40
 71  ω    142.00 172.00   1.00    7.50    --  111.00  45.00 -90.00   30
 72  ω     82.00 109.00   1.00    7.50    --  111.00  67.00  33.35   27
 73  ω    125.00 170.00   1.00    7.50    --  111.00  67.00  33.35   45
 74  ω    112.00 157.00   1.00    7.50    --  111.00  61.00 -30.00   45
 75  ω     84.00 109.00   1.00    7.50    --  111.00  61.00 -30.00   25
 76  ω     84.00 177.00   1.00    7.50    --  111.00  61.00 -60.00   93
 77  ω     31.00 103.00   1.00    7.50    --  111.00 -94.00 -30.00   72
;
_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      0.0245244000
_diffrn_orient_matrix_UB_12      -0.0409739000
_diffrn_orient_matrix_UB_13      -0.0956493000
_diffrn_orient_matrix_UB_21      -0.1729523000
_diffrn_orient_matrix_UB_22      -0.0164445000
_diffrn_orient_matrix_UB_23      -0.0265177000
_diffrn_orient_matrix_UB_31      -0.0185815000
_diffrn_orient_matrix_UB_32      0.0977442000
_diffrn_orient_matrix_UB_33      -0.0447509000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.881
_reflns_Friedel_fraction_full    0.982
_reflns_Friedel_fraction_max     0.951
_reflns_number_gt                7110
_reflns_number_total             7357
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.506
_refine_diff_density_min         -0.371
_refine_diff_density_rms         0.042
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   -0.07(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     454
_refine_ls_number_reflns         7357
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0494
_refine_ls_restrained_S_all      1.114
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0907P)²+0.3772P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1347
_refine_ls_wR_factor_ref         0.1359
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(H30C)=Sof(H30D)=Sof(C31A)=Sof(H31C)=Sof(H31D)=Sof(C32A)=Sof(H32C)=
 Sof(H32D)=1-FVAR(1)
 Sof(H30A)=Sof(H30B)=Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(C32)=Sof(H32A)=Sof(H32B)=
 FVAR(1)
3.a Secondary CH2 refined with riding coordinates:
 C29(H29A,H29B), C30(H30A,H30B), C30(H30C,H30D), C31(H31A,H31B), C31A(H31C,
 H31D), C32(H32A,H32B), C32A(H32C,H32D), C33(H33A,H33B), C34(H34A,H34B),
 C35(H35A,H35B), C36(H36A,H36B), C37(H37A,H37B), C38(H38A,H38B), C39(H39A,H39B),
  C40(H40A,H40B)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C9(H9), C10(H10), C14(H14),
 C15(H15), C17(H17), C18(H18), C23(H23), C24(H24), C26(H26), C27(H27)
3.c Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C28(H28A,H28B,H28C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.64872(5) 0.49778(3) 0.71861(3) 0.04038(17) Uani 1 1 d . . . . .
O1 O 0.3141(4) 0.1825(3) 0.6146(3) 0.0659(11) Uani 1 1 d . . . . .
N1 N 0.4892(4) 0.3049(3) 0.7840(2) 0.0405(7) Uani 1 1 d . . . . .
C1 C 0.3888(4) 0.3727(3) 0.7475(3) 0.0415(8) Uani 1 1 d . . . . .
Li1 Li 0.4403(8) 0.1736(6) 0.7368(5) 0.0446(15) Uani 1 1 d . . . . .
O2 O 0.3316(4) 0.0970(2) 0.8162(2) 0.0513(7) Uani 1 1 d . . . . .
N2 N 0.4268(4) 0.4585(3) 0.7222(2) 0.0409(7) Uani 1 1 d . . . . .
C2 C 0.3165(5) 0.5194(3) 0.6865(3) 0.0511(11) Uani 1 1 d . . . . .
H2 H 0.346031 0.578696 0.670846 0.061 Uiso 1 1 calc R . . . .
O3 O 0.6149(3) 0.1075(3) 0.6984(2) 0.0482(7) Uani 1 1 d . . . . .
N3 N 0.7172(4) 0.3980(3) 0.8202(2) 0.0376(7) Uani 1 1 d . . . . .
C3 C 0.1638(5) 0.4992(5) 0.6721(3) 0.0585(12) Uani 1 1 d . . . . .
H3 H 0.091750 0.542894 0.646394 0.070 Uiso 1 1 calc R . . . .
C4 C 0.1208(5) 0.4110(5) 0.6971(4) 0.0614(14) Uani 1 1 d . . . . .
H4 H 0.018312 0.394398 0.688430 0.074 Uiso 1 1 calc R . . . .
C5 C 0.2311(5) 0.3483(4) 0.7351(3) 0.0541(11) Uani 1 1 d . . . . .
H5 H 0.202578 0.289390 0.752732 0.065 Uiso 1 1 calc R . . . .
C6 C 0.6368(4) 0.3191(3) 0.8260(3) 0.0365(8) Uani 1 1 d . . . . .
C7 C 0.8621(5) 0.4039(3) 0.8679(3) 0.0450(9) Uani 1 1 d . . . . .
H7 H 0.914829 0.459297 0.864285 0.054 Uiso 1 1 calc R . . . .
C8 C 0.9350(5) 0.3331(4) 0.9210(3) 0.0491(10) Uani 1 1 d . . . . .
H8 H 1.034742 0.339720 0.951920 0.059 Uiso 1 1 calc R . . . .
C9 C 0.8543(5) 0.2507(4) 0.9270(3) 0.0458(9) Uani 1 1 d . . . . .
H9 H 0.899840 0.201020 0.962352 0.055 Uiso 1 1 calc R . . . .
C10 C 0.7070(5) 0.2435(3) 0.8803(3) 0.0421(9) Uani 1 1 d . . . . .
H10 H 0.652858 0.188589 0.884269 0.050 Uiso 1 1 calc R . . . .
C11 C 0.6993(5) 0.4464(3) 0.5998(3) 0.0414(8) Uani 1 1 d . . . . .
C12 C 0.7259(4) 0.4097(3) 0.5282(3) 0.0389(8) Uani 1 1 d . . . . .
C13 C 0.7595(5) 0.3669(3) 0.4432(3) 0.0364(7) Uani 1 1 d . . . . .
C14 C 0.9039(5) 0.3750(3) 0.4175(3) 0.0428(9) Uani 1 1 d . . . . .
H14 H 0.978737 0.409844 0.454802 0.051 Uiso 1 1 calc R . . . .
C15 C 0.9369(5) 0.3315(4) 0.3367(3) 0.0490(10) Uani 1 1 d . . . . .
H15 H 1.034394 0.337114 0.321518 0.059 Uiso 1 1 calc R . . . .
C16 C 0.8292(5) 0.2801(3) 0.2784(3) 0.0467(9) Uani 1 1 d . . . . .
C17 C 0.6851(5) 0.2734(3) 0.3025(3) 0.0456(9) Uani 1 1 d . . . . .
H17 H 0.610043 0.239914 0.263712 0.055 Uiso 1 1 calc R . . . .
C18 C 0.6504(5) 0.3157(3) 0.3835(3) 0.0414(9) Uani 1 1 d . . . . .
H18 H 0.552611 0.309861 0.398198 0.050 Uiso 1 1 calc R . . . .
C19 C 0.8684(7) 0.2310(4) 0.1919(4) 0.0643(13) Uani 1 1 d . . . . .
H19A H 0.907814 0.170131 0.209321 0.096 Uiso 1 1 calc GR . . . .
H19B H 0.943983 0.266330 0.166318 0.096 Uiso 1 1 calc GR . . . .
H19C H 0.778401 0.225435 0.145210 0.096 Uiso 1 1 calc GR . . . .
C20 C 0.6790(6) 0.6235(4) 0.7733(3) 0.0510(10) Uani 1 1 d . . . . .
C21 C 0.6842(6) 0.6981(3) 0.8134(3) 0.0485(10) Uani 1 1 d . . . . .
C22 C 0.6825(5) 0.7827(3) 0.8672(3) 0.0423(9) Uani 1 1 d . . . . .
C23 C 0.7626(5) 0.8617(3) 0.8482(3) 0.0477(9) Uani 1 1 d . . . . .
H23 H 0.816638 0.861429 0.797781 0.057 Uiso 1 1 calc R . . . .
C24 C 0.7629(5) 0.9409(3) 0.9037(3) 0.0473(9) Uani 1 1 d . . . . .
H24 H 0.817716 0.992928 0.889908 0.057 Uiso 1 1 calc R . . . .
C25 C 0.6833(5) 0.9442(3) 0.9793(3) 0.0458(9) Uani 1 1 d . . . . .
C26 C 0.6010(6) 0.8665(4) 0.9964(3) 0.0527(11) Uani 1 1 d . . . . .
H26 H 0.545485 0.867195 1.046201 0.063 Uiso 1 1 calc R . . . .
C27 C 0.5992(7) 0.7873(3) 0.9410(3) 0.0527(10) Uani 1 1 d . . . . .
H27 H 0.541117 0.736361 0.953612 0.063 Uiso 1 1 calc R . . . .
C28 C 0.6902(8) 1.0281(4) 1.0431(4) 0.0609(13) Uani 1 1 d . . . . .
H28A H 0.789235 1.031707 1.081372 0.091 Uiso 1 1 calc GR . . . .
H28B H 0.613897 1.022637 1.083232 0.091 Uiso 1 1 calc GR . . . .
H28C H 0.671953 1.083425 1.005428 0.091 Uiso 1 1 calc GR . . . .
C29 C 0.1631(6) 0.1474(4) 0.5809(4) 0.0633(15) Uani 1 1 d . . . . .
H29A H 0.087689 0.182082 0.608657 0.076 Uiso 1 1 calc R . . . .
H29B H 0.155990 0.082252 0.597305 0.076 Uiso 1 1 calc R . . . .
C30 C 0.1376(6) 0.1594(5) 0.4764(4) 0.0624(13) Uani 1 1 d . . . . .
H30A H 0.031521 0.172491 0.451982 0.075 Uiso 0.53(2) 1 calc R . P A 1
H30B H 0.170007 0.104957 0.444880 0.075 Uiso 0.53(2) 1 calc R . P A 1
H30C H 0.055335 0.202823 0.456048 0.075 Uiso 0.47(2) 1 calc R . P A 2
H30D H 0.114709 0.100426 0.444337 0.075 Uiso 0.47(2) 1 calc R . P A 2
C31 C 0.2459(13) 0.2487(12) 0.4656(7) 0.055(4) Uani 0.53(2) 1 d . . P A 1
H31A H 0.267307 0.255489 0.401708 0.066 Uiso 0.53(2) 1 calc R . P A 1
H31B H 0.203411 0.306101 0.485717 0.066 Uiso 0.53(2) 1 calc R . P A 1
C31A C 0.2869(13) 0.1972(11) 0.4589(7) 0.047(3) Uani 0.47(2) 1 d . . P A 2
H31C H 0.274651 0.235745 0.402661 0.057 Uiso 0.47(2) 1 calc R . P A 2
H31D H 0.358660 0.147586 0.452554 0.057 Uiso 0.47(2) 1 calc R . P A 2
C32 C 0.3818(15) 0.2174(14) 0.5327(9) 0.055(3) Uani 0.53(2) 1 d . . P A 1
H32A H 0.451240 0.268712 0.551113 0.065 Uiso 0.53(2) 1 calc R . P A 1
H32B H 0.435755 0.168359 0.505419 0.065 Uiso 0.53(2) 1 calc R . P A 1
C32A C 0.3384(15) 0.2549(9) 0.5483(7) 0.038(3) Uani 0.47(2) 1 d . . P A 2
H32C H 0.444436 0.273694 0.554588 0.045 Uiso 0.47(2) 1 calc R . P A 2
H32D H 0.274222 0.308873 0.552323 0.045 Uiso 0.47(2) 1 calc R . P A 2
C33 C 0.2196(8) 0.1328(4) 0.8710(4) 0.0671(14) Uani 1 1 d . . . . .
H33A H 0.122137 0.142711 0.830793 0.081 Uiso 1 1 calc R . . . .
H33B H 0.253705 0.191217 0.901135 0.081 Uiso 1 1 calc R . . . .
C34 C 0.2069(9) 0.0598(5) 0.9428(5) 0.0726(16) Uani 1 1 d . . . . .
H34A H 0.110010 0.063743 0.965651 0.087 Uiso 1 1 calc R . . . .
H34B H 0.289190 0.064536 0.996010 0.087 Uiso 1 1 calc R . . . .
C35 C 0.2184(8) -0.0289(4) 0.8877(5) 0.0719(16) Uani 1 1 d . . . . .
H35A H 0.118476 -0.049121 0.856870 0.086 Uiso 1 1 calc R . . . .
H35B H 0.264501 -0.078280 0.928820 0.086 Uiso 1 1 calc R . . . .
C36 C 0.3198(5) -0.0031(4) 0.8144(3) 0.0548(10) Uani 1 1 d . . . . .
H36A H 0.419829 -0.031241 0.830664 0.066 Uiso 1 1 calc R . . . .
H36B H 0.274235 -0.024432 0.751994 0.066 Uiso 1 1 calc R . . . .
C37 C 0.5784(6) 0.0197(3) 0.6498(3) 0.0523(11) Uani 1 1 d . . . . .
H37A H 0.474743 0.020738 0.615906 0.063 Uiso 1 1 calc R . . . .
H37B H 0.587994 -0.031225 0.694783 0.063 Uiso 1 1 calc R . . . .
C38 C 0.6895(7) 0.0079(5) 0.5821(4) 0.0693(14) Uani 1 1 d . . . . .
H38A H 0.640121 -0.018784 0.522858 0.083 Uiso 1 1 calc R . . . .
H38B H 0.773994 -0.031678 0.608796 0.083 Uiso 1 1 calc R . . . .
C39 C 0.7435(8) 0.1062(6) 0.5678(4) 0.0742(17) Uani 1 1 d . . . . .
H39A H 0.675527 0.137721 0.517940 0.089 Uiso 1 1 calc R . . . .
H39B H 0.845925 0.106337 0.552343 0.089 Uiso 1 1 calc R . . . .
C40 C 0.7398(6) 0.1514(5) 0.6630(4) 0.0658(15) Uani 1 1 d . . . . .
H40A H 0.834910 0.140884 0.705397 0.079 Uiso 1 1 calc R . . . .
H40B H 0.722997 0.217928 0.655986 0.079 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 N2 2.059(4) . ?
Zn1 N3 2.064(4) . ?
Zn1 C11 1.973(4) . ?
Zn1 C20 1.971(5) . ?
O1 Li1 1.926(8) . ?
O1 C29 1.442(6) . ?
O1 C32 1.489(12) . ?
O1 C32A 1.448(11) . ?
N1 C1 1.367(5) . ?
N1 Li1 2.028(9) . ?
N1 C6 1.367(5) . ?
C1 N2 1.344(6) . ?
C1 C5 1.427(6) . ?
Li1 O2 1.946(8) . ?
Li1 O3 1.971(8) . ?
O2 C33 1.457(7) . ?
O2 C36 1.443(7) . ?
N2 C2 1.351(5) . ?
C2 C3 1.370(7) . ?
O3 C37 1.452(6) . ?
O3 C40 1.438(6) . ?
N3 C6 1.350(6) . ?
N3 C7 1.359(5) . ?
C3 C4 1.387(10) . ?
C4 C5 1.377(7) . ?
C6 C10 1.421(6) . ?
C7 C8 1.369(7) . ?
C8 C9 1.393(7) . ?
C9 C10 1.375(6) . ?
C11 C12 1.209(6) . ?
C12 C13 1.439(6) . ?
C13 C14 1.396(6) . ?
C13 C18 1.394(6) . ?
C14 C15 1.387(6) . ?
C15 C16 1.379(6) . ?
C16 C17 1.382(7) . ?
C16 C19 1.515(6) . ?
C17 C18 1.389(6) . ?
C20 C21 1.213(7) . ?
C21 C22 1.442(6) . ?
C22 C23 1.389(7) . ?
C22 C27 1.387(7) . ?
C23 C24 1.389(7) . ?
C24 C25 1.387(6) . ?
C25 C26 1.378(7) . ?
C25 C28 1.510(6) . ?
C26 C27 1.386(7) . ?
C29 C30 1.488(8) . ?
C30 C31 1.626(12) . ?
C30 C31A 1.491(12) . ?
C31 C32 1.487(19) . ?
C31A C32A 1.532(17) . ?
C33 C34 1.487(9) . ?
C34 C35 1.513(9) . ?
C35 C36 1.535(7) . ?
C37 C38 1.501(7) . ?
C38 C39 1.516(11) . ?
C39 C40 1.517(8) . ?

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
N2 Zn1 N3 88.12(14) . . ?
C11 Zn1 N2 105.71(15) . . ?
C11 Zn1 N3 105.47(15) . . ?
C20 Zn1 N2 108.13(18) . . ?
C20 Zn1 N3 110.51(18) . . ?
C20 Zn1 C11 130.60(19) . . ?
C29 O1 Li1 130.9(4) . . ?
C29 O1 C32 109.0(5) . . ?
C29 O1 C32A 105.1(5) . . ?
C32 O1 Li1 119.3(5) . . ?
C32A O1 Li1 121.3(5) . . ?
C1 N1 Li1 116.3(3) . . ?
C1 N1 C6 125.6(4) . . ?
C6 N1 Li1 115.1(3) . . ?
N1 C1 C5 116.1(4) . . ?
N2 C1 N1 125.5(4) . . ?
N2 C1 C5 118.4(4) . . ?
O1 Li1 N1 107.7(4) . . ?
O1 Li1 O2 107.4(4) . . ?
O1 Li1 O3 98.5(4) . . ?
O2 Li1 N1 115.5(4) . . ?
O2 Li1 O3 112.2(4) . . ?
O3 Li1 N1 113.9(4) . . ?
C33 O2 Li1 124.2(4) . . ?
C36 O2 Li1 126.5(4) . . ?
C36 O2 C33 107.9(4) . . ?
C1 N2 Zn1 122.7(3) . . ?
C1 N2 C2 119.9(4) . . ?
C2 N2 Zn1 116.9(3) . . ?
N2 C2 C3 124.1(5) . . ?
C37 O3 Li1 115.3(4) . . ?
C40 O3 Li1 125.0(4) . . ?
C40 O3 C37 109.7(4) . . ?
C6 N3 Zn1 121.9(3) . . ?
C6 N3 C7 119.2(4) . . ?
C7 N3 Zn1 117.4(3) . . ?
C2 C3 C4 117.5(4) . . ?
C5 C4 C3 119.4(5) . . ?
C4 C5 C1 120.7(5) . . ?
N1 C6 C10 115.6(4) . . ?
N3 C6 N1 125.3(4) . . ?
N3 C6 C10 119.1(4) . . ?
N3 C7 C8 124.0(4) . . ?
C7 C8 C9 117.6(4) . . ?
C10 C9 C8 119.6(4) . . ?
C9 C10 C6 120.5(4) . . ?
C12 C11 Zn1 175.9(4) . . ?
C11 C12 C13 179.2(5) . . ?
C14 C13 C12 120.8(4) . . ?
C18 C13 C12 121.8(4) . . ?
C18 C13 C14 117.4(4) . . ?
C15 C14 C13 120.6(4) . . ?
C16 C15 C14 121.8(4) . . ?
C15 C16 C17 117.8(4) . . ?
C15 C16 C19 121.1(4) . . ?
C17 C16 C19 121.1(4) . . ?
C16 C17 C18 121.1(4) . . ?
C17 C18 C13 121.2(4) . . ?
C21 C20 Zn1 172.1(5) . . ?
C20 C21 C22 174.7(6) . . ?
C23 C22 C21 122.3(4) . . ?
C27 C22 C21 120.1(4) . . ?
C27 C22 C23 117.6(4) . . ?
C22 C23 C24 120.8(4) . . ?
C25 C24 C23 121.3(4) . . ?
C24 C25 C28 121.6(4) . . ?
C26 C25 C24 117.7(4) . . ?
C26 C25 C28 120.7(4) . . ?
C25 C26 C27 121.3(4) . . ?
C26 C27 C22 121.2(5) . . ?
O1 C29 C30 106.2(4) . . ?
C29 C30 C31 101.0(5) . . ?
C29 C30 C31A 102.5(5) . . ?
C32 C31 C30 97.5(10) . . ?
C30 C31A C32A 102.1(9) . . ?
C31 C32 O1 102.9(10) . . ?
O1 C32A C31A 96.0(9) . . ?
O2 C33 C34 105.0(5) . . ?
C33 C34 C35 102.3(5) . . ?
C34 C35 C36 104.5(5) . . ?
O2 C36 C35 106.1(4) . . ?
O3 C37 C38 106.8(4) . . ?
C37 C38 C39 103.8(5) . . ?
C38 C39 C40 102.9(5) . . ?
O3 C40 C39 105.1(4) . . ?

_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a MITIGEN holder in oil'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
;
_oxdiff_exptl_absorpt_empirical_full_max 4.436
_oxdiff_exptl_absorpt_empirical_full_min 0.352
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mu528_reprocess
_database_code_depnum_ccdc_archive 'CCDC 2101032'
loop_
_audit_author_name
_audit_author_address
'Marina Uzelac'
;University of Edinburgh
United Kingdom
;
_audit_update_record             
;
2021-08-03 deposited with the CCDC.	2021-09-13 downloaded from the CCDC.
;
_audit_creation_date             2021-07-20
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H24 N9 Zn2, C12 H8 B O4, C6 H6 O2'
_chemical_formula_sum            'C48 H38 B N9 O6 Zn2'
_chemical_formula_weight         978.42
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Zn1 N3 B1 O4 C20 H30 '
_chemical_oxdiff_usercomment     '120 K'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           18
_space_group_name_H-M_alt        'P 21 21 2'
_space_group_name_Hall           'P 2 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'

_cell_length_a                   14.0270(8)
_cell_length_b                   17.4139(7)
_cell_length_c                   8.5193(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2080.97(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5548
_cell_measurement_temperature    120.01(13)
_cell_measurement_theta_max      23.4420
_cell_measurement_theta_min      3.8020
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.218
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81912
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.561
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1004
_exptl_crystal_size_max          0.305
_exptl_crystal_size_mid          0.169
_exptl_crystal_size_min          0.124
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0629
_diffrn_reflns_av_unetI/netI     0.0572
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            19725
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.344
_diffrn_reflns_theta_min         3.346
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.01(13)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0521
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -52.00  26.00   1.00   30.00    --  -16.31  93.00 -50.00   78
  2  ω    -10.00  20.00   1.00   30.00    --  -16.31 -93.00-162.00   30
  3  ω    -27.00  52.00   1.00   30.00    --   18.03 -93.00-162.00   79
  4  ω    -69.00 -40.00   1.00   30.00    --  -16.31-178.00 -30.00   29
  5  ω    -33.00   5.00   1.00   30.00    --  -16.31  57.00  60.00   38
  6  ω    -27.00   8.00   1.00   30.00    --  -16.31 -77.00  60.00   35
  7  ω    -32.00  46.00   1.00   30.00    --  -16.31  57.00  90.00   78
  8  ω     -3.00  46.00   1.00   30.00    --  -16.31  57.00-150.00   49
  9  ω    -10.00  15.00   1.00   30.00    --   18.03  77.00-180.00   25
 10  ω    -48.00  36.00   1.00   30.00    --   18.03 -57.00 -60.00   84
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0016847000
_diffrn_orient_matrix_UB_12      -0.0488060000
_diffrn_orient_matrix_UB_13      -0.0105444000
_diffrn_orient_matrix_UB_21      -0.0327249000
_diffrn_orient_matrix_UB_22      0.0123934000
_diffrn_orient_matrix_UB_23      -0.0361160000
_diffrn_orient_matrix_UB_31      0.0765206000
_diffrn_orient_matrix_UB_32      0.0042351000
_diffrn_orient_matrix_UB_33      -0.0156980000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.745
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                3194
_reflns_number_total             3800
_reflns_odcompleteness_completeness 99.55
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.928
_refine_diff_density_min         -0.483
_refine_diff_density_rms         0.090
_refine_ls_abs_structure_details 
;
 Flack x determined using 1162 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.000(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     329
_refine_ls_number_reflns         3800
_refine_ls_number_restraints     161
_refine_ls_R_factor_all          0.0698
_refine_ls_R_factor_gt           0.0537
_refine_ls_restrained_S_all      1.119
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0621P)²+2.0314P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1225
_refine_ls_wR_factor_ref         0.1306
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2. Shared sites
{C16, C16A}
{C17, C17A}
{C18, C18A}
{C19, C19A}
{C20, C20A}
{C21, C21A}
{C22, C22A}
{C23, C23A}
3. Restrained distances
 O1-C16 \\sim O2-C17 \\sim O4-C23 \\sim O3-C22 \\sim O3-C22A
 with sigma of 0.02
 C25-C24 \\sim C24-C23A \\sim C23A-C22A
 with sigma of 0.02
 O4-C23 \\sim O3-C22A \\sim O1-C16 \\sim O2-C17
 with sigma of 0.02
 O3-B1 \\sim O2-B1 \\sim O1-B1 \\sim O4-B1
 with sigma of 0.02
4. Rigid bond restraints
 O3, O4, C22, C22A, C23, C23A, C24, C25
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
O3 \\sim O4 \\sim C22 \\sim C22A \\sim C23 \\sim C23A \\sim C24 \\sim C25:
within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
Uanis(C16) = Uanis(C16A)
Uanis(C17) = Uanis(C17A)
Uanis(C18) = Uanis(C18A)
Uanis(C19) = Uanis(C19A)
Uanis(C20) = Uanis(C20A)
Uanis(C21) = Uanis(C21A)
Uanis(C22) = Uanis(C22A)
Uanis(C23) = Uanis(C23A)
6. Rigid body (RIGU) restrains
 O3, O4, C22, C22A, C23, C23A, C24, C25
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
7. Others
 Fixed Sof: O1(0.5) O2(0.5) O4(0.5) C16(0.5) C17(0.5) C18(0.5) H18(0.5)
 C19(0.5) H19(0.5) C20(0.5) H20(0.5) C21(0.5) H21(0.5) C22(0.25) C22A(0.25)
 C23(0.5) C23A(0.5) H23A(0.5) B1(0.5) O5(0.5) H5(0.5) O6(0.5) H6(0.5) C16A(0.5)
 H16A(0.5) C17A(0.5) C18A(0.5) C19A(0.5) H19A(0.5) C20A(0.5) H20A(0.5)
 C21A(0.5) H21A(0.5)
8.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C13(H13), C14(H14), C18(H18), C19(H19), C20(H20), C21(H21),
 C23A(H23A), C24(H24), C25(H25), C16A(H16A), C19A(H19A), C20A(H20A), C21A(H21A)
8.b Idealised tetrahedral OH refined as rotating group:
 O5(H5), O6(H6)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.60510(7) 0.47883(5) 0.36547(9) 0.0305(3) Uani 1 1 d . . . . .
N1 N 0.6231(5) 0.5863(3) 0.4500(7) 0.0292(15) Uani 1 1 d . . . . .
N2 N 0.4645(5) 0.5965(4) 0.5054(7) 0.0286(15) Uani 1 1 d . . . . .
N3 N 0.3057(5) 0.5880(3) 0.5173(7) 0.0292(15) Uani 1 1 d . . . . .
N4 N 0.6594(4) 0.4831(4) 0.1495(7) 0.0327(14) Uani 1 1 d . . . . .
N5 N 0.500000 0.500000 0.1335(11) 0.032(2) Uani 1 2 d S T P . .
C1 C 0.7130(7) 0.6134(5) 0.4503(9) 0.038(2) Uani 1 1 d . . . . .
H1 H 0.760077 0.584199 0.401914 0.045 Uiso 1 1 calc R U . . .
C2 C 0.7387(7) 0.6813(5) 0.5176(10) 0.041(2) Uani 1 1 d . . . . .
H2 H 0.801868 0.697452 0.518879 0.049 Uiso 1 1 calc R U . . .
C3 C 0.6667(7) 0.7256(5) 0.5844(9) 0.039(2) Uani 1 1 d . . . . .
H3 H 0.681544 0.772327 0.631179 0.046 Uiso 1 1 calc R U . . .
C4 C 0.5741(6) 0.7006(5) 0.5816(9) 0.035(2) Uani 1 1 d . . . . .
H4 H 0.525875 0.731382 0.622331 0.042 Uiso 1 1 calc R U . . .
C5 C 0.5519(6) 0.6279(4) 0.5165(8) 0.0264(17) Uani 1 1 d . . . . .
C6 C 0.3842(6) 0.6198(4) 0.5859(7) 0.0278(16) Uani 1 1 d . . . . .
C7 C 0.3737(6) 0.6624(5) 0.7240(8) 0.0325(19) Uani 1 1 d . . . . .
H7 H 0.426598 0.682136 0.775917 0.039 Uiso 1 1 calc R U . . .
C8 C 0.2835(6) 0.6744(5) 0.7812(9) 0.037(2) Uani 1 1 d . . . . .
H8 H 0.275806 0.703975 0.871129 0.044 Uiso 1 1 calc R U . . .
C9 C 0.2037(7) 0.6437(5) 0.7092(9) 0.038(2) Uani 1 1 d . . . . .
H9 H 0.142682 0.651922 0.748462 0.046 Uiso 1 1 calc R U . . .
C10 C 0.2195(6) 0.6000(4) 0.5752(9) 0.0312(18) Uani 1 1 d . . . . .
H10 H 0.167365 0.578431 0.524127 0.037 Uiso 1 1 calc R U . . .
C11 C 0.7499(6) 0.4843(5) 0.1003(9) 0.043(2) Uani 1 1 d . . . . .
H11 H 0.798841 0.469110 0.167105 0.052 Uiso 1 1 calc R U . . .
C12 C 0.7703(8) 0.5086(6) -0.0539(10) 0.057(3) Uani 1 1 d . . . . .
H12 H 0.832711 0.509734 -0.090452 0.068 Uiso 1 1 calc R U . . .
C13 C 0.6962(8) 0.5307(5) -0.1490(10) 0.058(3) Uani 1 1 d . . . . .
H13 H 0.709121 0.547092 -0.250689 0.070 Uiso 1 1 calc R U . . .
C14 C 0.6054(9) 0.5292(5) -0.0982(8) 0.052(2) Uani 1 1 d . . . . .
H14 H 0.556149 0.545173 -0.163579 0.062 Uiso 1 1 calc R U . . .
C15 C 0.5856(6) 0.5028(4) 0.0569(9) 0.033(2) Uani 1 1 d . . . . .
O1 O 0.9079(8) 0.6143(6) 0.1116(11) 0.036(3) Uani 0.5 1 d D . P A 1
O2 O 1.0651(8) 0.6511(6) 0.1701(12) 0.027(3) Uani 0.5 1 d D . P A 1
O3 O 1.000000 0.500000 0.2238(9) 0.079(4) Uani 1 2 d DS TU P . .
O4 O 0.9575(7) 0.6160(7) 0.3872(13) 0.041(3) Uani 0.5 1 d D U P A 1
C16 C 0.9468(9) 0.6666(5) 0.0192(10) 0.058(3) Uani 0.5 1 d D . P A 1
C17 C 1.0366(8) 0.6934(5) 0.0483(10) 0.048(2) Uani 0.5 1 d D . P A 1
C18 C 1.0668(7) 0.7601(5) -0.0236(11) 0.046(2) Uani 0.5 1 d . . P A 1
H18 H 1.127304 0.779397 -0.002469 0.055 Uiso 0.5 1 calc R U P A 1
C19 C 1.0081(8) 0.7980(5) -0.1260(11) 0.055(3) Uani 0.5 1 d . . P A 1
H19 H 1.028978 0.842131 -0.176930 0.066 Uiso 0.5 1 calc R U P A 1
C20 C 0.9174(8) 0.7698(5) -0.1527(12) 0.063(3) Uani 0.5 1 d . . P A 1
H20 H 0.876414 0.796421 -0.218999 0.076 Uiso 0.5 1 calc R U P A 1
C21 C 0.8872(8) 0.7039(6) -0.0840(10) 0.056(2) Uani 0.5 1 d . . P A 1
H21 H 0.827063 0.684233 -0.106238 0.067 Uiso 0.5 1 calc R U P A 1
C22 C 1.000000 0.500000 0.3775(12) 0.043(3) Uani 0.5 2 d DS TU P A 1
C22A C 1.000000 0.500000 0.3775(12) 0.043(3) Uani 0.5 2 d DS TU P A 2
C23 C 0.9727(8) 0.5601(7) 0.4607(11) 0.062(3) Uani 0.5 1 d D U P A 1
C23A C 0.9727(8) 0.5601(7) 0.4607(11) 0.062(3) Uani 0.5 1 d D U P A 2
H23A H 0.954580 0.604205 0.406997 0.074 Uiso 0.5 1 calc R U P A 2
C24 C 0.9694(8) 0.5612(9) 0.6214(11) 0.097(4) Uani 1 1 d D U . . .
H24 H 0.946333 0.603960 0.674644 0.116 Uiso 1 1 calc R U . A 1
C25 C 1.000000 0.500000 0.6997(18) 0.118(7) Uani 1 2 d DS TU P A .
H25 H 1.000000 0.500000 0.808858 0.142 Uiso 1 2 calc R U P . .
B1 B 0.9889(10) 0.5921(8) 0.2219(15) 0.028(4) Uani 0.5 1 d D . P A .
O5 O 1.1215(11) 0.6606(8) 0.1134(17) 0.057(4) Uani 0.5 1 d . . P B 2
H5 H 1.108465 0.638518 0.195758 0.085 Uiso 0.5 1 calc R U P B 2
O6 O 1.1541(9) 0.7947(8) -0.0110(16) 0.056(4) Uani 0.5 1 d . . P B 2
H6 H 1.183534 0.789358 -0.093506 0.084 Uiso 0.5 1 calc R U P B 2
C16A C 0.9468(9) 0.6666(5) 0.0192(10) 0.058(3) Uani 0.5 1 d . . P B 2
H16A H 0.925594 0.622463 0.069929 0.069 Uiso 0.5 1 calc R U P B 2
C17A C 1.0366(8) 0.6934(5) 0.0483(10) 0.048(2) Uani 0.5 1 d . . P B 2
C18A C 1.0668(7) 0.7601(5) -0.0236(11) 0.046(2) Uani 0.5 1 d . . P B 2
C19A C 1.0081(8) 0.7980(5) -0.1260(11) 0.055(3) Uani 0.5 1 d . . P B 2
H19A H 1.028978 0.842131 -0.176930 0.066 Uiso 0.5 1 calc R U P B 2
C20A C 0.9174(8) 0.7698(5) -0.1527(12) 0.063(3) Uani 0.5 1 d . . P B 2
H20A H 0.876414 0.796421 -0.218999 0.076 Uiso 0.5 1 calc R U P B 2
C21A C 0.8872(8) 0.7039(6) -0.0840(10) 0.056(2) Uani 0.5 1 d . . P B 2
H21A H 0.827063 0.684233 -0.106238 0.067 Uiso 0.5 1 calc R U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 3.0394(19) 2_665 ?
Zn1 N1 2.021(6) . ?
Zn1 N2 2.024(6) 2_665 ?
Zn1 N3 2.143(6) 2_665 ?
Zn1 N4 1.992(6) . ?
Zn1 N5 2.493(7) . ?
Zn1 C6 2.550(7) 2_665 ?
N1 C1 1.346(11) . ?
N1 C5 1.358(10) . ?
N2 C5 1.344(9) . ?
N2 C6 1.380(10) . ?
N3 C6 1.363(10) . ?
N3 C10 1.323(10) . ?
N4 C11 1.337(10) . ?
N4 C15 1.346(10) . ?
N5 C15 1.367(9) . ?
N5 C15 1.367(9) 2_665 ?
C1 H1 0.9300 . ?
C1 C2 1.363(11) . ?
C2 H2 0.9300 . ?
C2 C3 1.392(12) . ?
C3 H3 0.9300 . ?
C3 C4 1.370(12) . ?
C4 H4 0.9300 . ?
C4 C5 1.418(11) . ?
C6 C7 1.399(10) . ?
C7 H7 0.9300 . ?
C7 C8 1.371(11) . ?
C8 H8 0.9300 . ?
C8 C9 1.384(11) . ?
C9 H9 0.9300 . ?
C9 C10 1.390(11) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C11 C12 1.410(11) . ?
C12 H12 0.9300 . ?
C12 C13 1.372(14) . ?
C13 H13 0.9300 . ?
C13 C14 1.345(14) . ?
C14 H14 0.9300 . ?
C14 C15 1.427(10) . ?
O1 C16 1.322(11) . ?
O1 B1 1.524(14) . ?
O2 C17 1.334(12) . ?
O2 B1 1.547(14) . ?
O3 C22 1.309(11) . ?
O3 C22A 1.309(11) . ?
O3 B1 1.612(13) 2_765 ?
O3 B1 1.612(13) . ?
O4 C23 1.178(13) . ?
O4 B1 1.533(14) . ?
C16 C17 1.366(13) . ?
C16 C21 1.376(14) . ?
C17 C18 1.380(13) . ?
C18 H18 0.9300 . ?
C18 C19 1.369(14) . ?
C19 H19 0.9300 . ?
C19 C20 1.383(14) . ?
C20 H20 0.9300 . ?
C20 C21 1.356(14) . ?
C21 H21 0.9300 . ?
C22 C23 1.320(11) . ?
C22 C23 1.320(11) 2_765 ?
C22A C23A 1.320(11) . ?
C23 C24 1.370(12) . ?
C23A H23A 0.9300 . ?
C23A C24 1.370(12) . ?
C24 H24 0.9300 . ?
C24 C25 1.328(14) . ?
C25 H25 0.9300 . ?
O5 H5 0.8200 . ?
O5 C17A 1.433(15) . ?
O6 H6 0.8200 . ?
O6 C18A 1.369(14) . ?
C16A H16A 0.9300 . ?
C16A C17A 1.366(13) . ?
C16A C21A 1.376(14) . ?
C17A C18A 1.380(13) . ?
C18A C19A 1.369(14) . ?
C19A H19A 0.9300 . ?
C19A C20A 1.383(14) . ?
C20A H20A 0.9300 . ?
C20A C21A 1.356(14) . ?
C21A H21A 0.9300 . ?

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
N1 Zn1 Zn1 84.06(19) . 2_665 ?
N1 Zn1 N2 116.8(2) . 2_665 ?
N1 Zn1 N3 102.4(2) . 2_665 ?
N1 Zn1 N5 102.67(18) . . ?
N1 Zn1 C6 110.7(2) . 2_665 ?
N2 Zn1 Zn1 71.9(2) 2_665 2_665 ?
N2 Zn1 N3 64.8(2) 2_665 2_665 ?
N2 Zn1 N5 106.1(2) 2_665 . ?
N2 Zn1 C6 32.6(3) 2_665 2_665 ?
N3 Zn1 Zn1 134.26(18) 2_665 2_665 ?
N3 Zn1 N5 154.68(17) 2_665 . ?
N3 Zn1 C6 32.3(2) 2_665 2_665 ?
N4 Zn1 Zn1 111.20(19) . 2_665 ?
N4 Zn1 N1 104.3(2) . . ?
N4 Zn1 N2 138.8(3) . 2_665 ?
N4 Zn1 N3 110.8(3) . 2_665 ?
N4 Zn1 N5 59.2(2) . . ?
N4 Zn1 C6 133.1(3) . 2_665 ?
N5 Zn1 Zn1 52.44(13) . 2_665 ?
N5 Zn1 C6 135.91(19) . 2_665 ?
C6 Zn1 Zn1 102.75(19) 2_665 2_665 ?
C1 N1 Zn1 116.2(5) . . ?
C1 N1 C5 120.1(7) . . ?
C5 N1 Zn1 123.4(5) . . ?
C5 N2 Zn1 138.1(6) . 2_665 ?
C5 N2 C6 126.1(7) . . ?
C6 N2 Zn1 95.1(5) . 2_665 ?
C6 N3 Zn1 90.5(5) . 2_665 ?
C10 N3 Zn1 147.6(5) . 2_665 ?
C10 N3 C6 120.9(7) . . ?
C11 N4 Zn1 130.8(6) . . ?
C11 N4 C15 122.9(7) . . ?
C15 N4 Zn1 104.9(5) . . ?
Zn1 N5 Zn1 75.1(3) . 2_665 ?
C15 N5 Zn1 153.2(5) . 2_665 ?
C15 N5 Zn1 82.2(4) . . ?
C15 N5 Zn1 153.2(5) 2_665 . ?
C15 N5 Zn1 82.2(4) 2_665 2_665 ?
C15 N5 C15 123.0(10) . 2_665 ?
N1 C1 H1 118.2 . . ?
N1 C1 C2 123.5(9) . . ?
C2 C1 H1 118.2 . . ?
C1 C2 H2 121.3 . . ?
C1 C2 C3 117.4(8) . . ?
C3 C2 H2 121.3 . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.3(7) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 119.9(8) . . ?
C5 C4 H4 120.0 . . ?
N1 C5 C4 118.5(7) . . ?
N2 C5 N1 115.2(7) . . ?
N2 C5 C4 126.2(7) . . ?
N2 C6 Zn1 52.2(3) . 2_665 ?
N2 C6 C7 131.3(7) . . ?
N3 C6 Zn1 57.2(4) . 2_665 ?
N3 C6 N2 109.1(6) . . ?
N3 C6 C7 119.4(7) . . ?
C7 C6 Zn1 169.4(5) . 2_665 ?
C6 C7 H7 120.8 . . ?
C8 C7 C6 118.5(8) . . ?
C8 C7 H7 120.8 . . ?
C7 C8 H8 119.0 . . ?
C7 C8 C9 122.0(7) . . ?
C9 C8 H8 119.0 . . ?
C8 C9 H9 121.7 . . ?
C8 C9 C10 116.5(8) . . ?
C10 C9 H9 121.7 . . ?
N3 C10 C9 122.6(8) . . ?
N3 C10 H10 118.7 . . ?
C9 C10 H10 118.7 . . ?
N4 C11 H11 120.4 . . ?
N4 C11 C12 119.3(9) . . ?
C12 C11 H11 120.4 . . ?
C11 C12 H12 120.6 . . ?
C13 C12 C11 118.8(9) . . ?
C13 C12 H12 120.6 . . ?
C12 C13 H13 119.3 . . ?
C14 C13 C12 121.4(8) . . ?
C14 C13 H13 119.3 . . ?
C13 C14 H14 120.4 . . ?
C13 C14 C15 119.3(9) . . ?
C15 C14 H14 120.4 . . ?
N4 C15 N5 112.7(7) . . ?
N4 C15 C14 118.3(8) . . ?
N5 C15 C14 128.7(9) . . ?
C16 O1 B1 103.5(10) . . ?
C17 O2 B1 112.4(10) . . ?
C22 O3 B1 90.6(5) . . ?
C22 O3 B1 90.6(5) . 2_765 ?
C22A O3 B1 90.6(5) . . ?
B1 O3 B1 178.8(11) 2_765 . ?
C23 O4 B1 102.2(10) . . ?
O1 C16 C17 120.5(10) . . ?
O1 C16 C21 117.1(11) . . ?
C17 C16 C21 120.9(9) . . ?
O2 C17 C16 103.3(9) . . ?
O2 C17 C18 135.8(10) . . ?
C16 C17 C18 119.4(9) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 C17 120.2(9) . . ?
C19 C18 H18 119.9 . . ?
C18 C19 H19 120.4 . . ?
C18 C19 C20 119.2(9) . . ?
C20 C19 H19 120.4 . . ?
C19 C20 H20 119.4 . . ?
C21 C20 C19 121.1(10) . . ?
C21 C20 H20 119.4 . . ?
C16 C21 H21 120.5 . . ?
C20 C21 C16 119.1(10) . . ?
C20 C21 H21 120.5 . . ?
O3 C22 C23 122.5(6) . 2_765 ?
O3 C22 C23 122.5(6) . . ?
C23 C22 C23 115.1(12) . 2_765 ?
O3 C22A C23A 122.5(6) . . ?
O4 C23 C22 115.0(9) . . ?
O4 C23 C24 120.9(12) . . ?
C22 C23 C24 123.9(12) . . ?
C22A C23A H23A 118.1 . . ?
C22A C23A C24 123.9(12) . . ?
C24 C23A H23A 118.1 . . ?
C23 C24 H24 120.7 . . ?
C25 C24 C23 118.6(14) . . ?
C25 C24 C23A 118.6(14) . . ?
C25 C24 H24 120.7 . . ?
C24 C25 C24 119.7(16) 2_765 . ?
C24 C25 H25 120.1 . . ?
C24 C25 H25 120.1 2_765 . ?
O1 B1 O2 99.9(9) . . ?
O1 B1 O3 109.3(9) . . ?
O1 B1 O4 106.4(10) . . ?
O2 B1 O3 126.7(10) . . ?
O4 B1 O2 106.3(10) . . ?
O4 B1 O3 106.8(9) . . ?
C17A O5 H5 109.5 . . ?
C18A O6 H6 109.5 . . ?
C17A C16A H16A 119.5 . . ?
C17A C16A C21A 120.9(9) . . ?
C21A C16A H16A 119.5 . . ?
C16A C17A O5 134.4(11) . . ?
C16A C17A C18A 119.4(9) . . ?
C18A C17A O5 104.6(11) . . ?
O6 C18A C17A 127.6(11) . . ?
C19A C18A O6 112.1(11) . . ?
C19A C18A C17A 120.2(9) . . ?
C18A C19A H19A 120.4 . . ?
C18A C19A C20A 119.2(9) . . ?
C20A C19A H19A 120.4 . . ?
C19A C20A H20A 119.4 . . ?
C21A C20A C19A 121.1(10) . . ?
C21A C20A H20A 119.4 . . ?
C16A C21A H21A 120.5 . . ?
C20A C21A C16A 119.1(10) . . ?
C20A C21A H21A 120.5 . . ?

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 N1 C1 C2 -173.1(6) . . . . ?
Zn1 N1 C5 N2 -7.9(9) . . . . ?
Zn1 N1 C5 C4 175.7(5) . . . . ?
Zn1 N2 C5 N1 -24.0(11) 2_665 . . . ?
Zn1 N2 C5 C4 152.1(6) 2_665 . . . ?
Zn1 N2 C6 N3 -7.0(6) 2_665 . . . ?
Zn1 N2 C6 C7 167.1(7) 2_665 . . . ?
Zn1 N3 C6 N2 6.6(5) 2_665 . . . ?
Zn1 N3 C6 C7 -168.3(6) 2_665 . . . ?
Zn1 N3 C10 C9 163.0(7) 2_665 . . . ?
Zn1 N4 C11 C12 -162.4(6) . . . . ?
Zn1 N4 C15 N5 -10.4(6) . . . . ?
Zn1 N4 C15 C14 164.6(5) . . . . ?
Zn1 N5 C15 N4 40.5(10) 2_665 . . . ?
Zn1 N5 C15 N4 8.1(5) . . . . ?
Zn1 N5 C15 C14 -166.3(7) . . . . ?
Zn1 N5 C15 C14 -133.9(9) 2_665 . . . ?
Zn1 C6 C7 C8 -72(4) 2_665 . . . ?
N1 C1 C2 C3 -2.3(12) . . . . ?
N2 C6 C7 C8 -177.2(8) . . . . ?
N3 C6 C7 C8 -3.7(11) . . . . ?
N4 C11 C12 C13 0.1(13) . . . . ?
C1 N1 C5 N2 178.1(7) . . . . ?
C1 N1 C5 C4 1.7(10) . . . . ?
C1 C2 C3 C4 0.2(12) . . . . ?
C2 C3 C4 C5 2.8(12) . . . . ?
C3 C4 C5 N1 -3.7(11) . . . . ?
C3 C4 C5 N2 -179.6(7) . . . . ?
C5 N1 C1 C2 1.3(11) . . . . ?
C5 N2 C6 Zn1 172.1(9) . . . 2_665 ?
C5 N2 C6 N3 165.1(7) . . . . ?
C5 N2 C6 C7 -20.8(12) . . . . ?
C6 N2 C5 N1 167.8(6) . . . . ?
C6 N2 C5 C4 -16.1(12) . . . . ?
C6 N3 C10 C9 -1.4(11) . . . . ?
C6 C7 C8 C9 2.0(12) . . . . ?
C7 C8 C9 C10 -0.1(12) . . . . ?
C8 C9 C10 N3 -0.3(12) . . . . ?
C10 N3 C6 Zn1 171.7(7) . . . 2_665 ?
C10 N3 C6 N2 178.3(6) . . . . ?
C10 N3 C6 C7 3.4(10) . . . . ?
C11 N4 C15 N5 -177.8(6) . . . . ?
C11 N4 C15 C14 -2.8(10) . . . . ?
C11 C12 C13 C14 -0.3(14) . . . . ?
C12 C13 C14 C15 -1.1(13) . . . . ?
C13 C14 C15 N4 2.6(10) . . . . ?
C13 C14 C15 N5 176.7(7) . . . . ?
C15 N4 C11 C12 1.5(11) . . . . ?
C15 N5 C15 N4 -161.9(6) 2_665 . . . ?
C15 N5 C15 C14 23.7(6) 2_665 . . . ?
O1 C16 C17 O2 4.0(14) . . . . ?
O1 C16 C17 C18 -164.2(9) . . . . ?
O1 C16 C21 C20 164.0(9) . . . . ?
O2 C17 C18 C19 -164.9(12) . . . . ?
O3 C22 C23 O4 -7.3(12) . . . . ?
O3 C22 C23 C24 178.2(8) . . . . ?
O3 C22A C23A C24 178.2(8) . . . . ?
O4 C23 C24 C25 -170.6(10) . . . . ?
C16 O1 B1 O2 5.9(11) . . . . ?
C16 O1 B1 O3 -128.8(9) . . . . ?
C16 O1 B1 O4 116.2(10) . . . . ?
C16 C17 C18 C19 -1.5(14) . . . . ?
C17 O2 B1 O1 -4.3(13) . . . . ?
C17 O2 B1 O3 118.9(12) . . . . ?
C17 O2 B1 O4 -114.8(11) . . . . ?
C17 C16 C21 C20 -2.5(15) . . . . ?
C17 C18 C19 C20 1.8(13) . . . . ?
C18 C19 C20 C21 -2.5(15) . . . . ?
C19 C20 C21 C16 2.8(15) . . . . ?
C21 C16 C17 O2 170.0(9) . . . . ?
C21 C16 C17 C18 1.9(15) . . . . ?
C22 O3 B1 O1 -130.5(8) . . . . ?
C22 O3 B1 O2 110.4(11) . . . . ?
C22 O3 B1 O4 -15.7(8) . . . . ?
C22 C23 C24 C25 3.6(15) . . . . ?
C22A C23A C24 C25 3.6(15) . . . . ?
C23 O4 B1 O1 130.8(10) . . . . ?
C23 O4 B1 O2 -123.4(11) . . . . ?
C23 O4 B1 O3 14.1(12) . . . . ?
C23 C22 C23 O4 172.7(12) 2_765 . . . ?
C23 C22 C23 C24 -1.8(8) 2_765 . . . ?
C23 C24 C25 C24 -1.7(7) . . . 2_765 ?
C23A C24 C25 C24 -1.7(7) . . . 2_765 ?
B1 O1 C16 C17 -6.7(14) . . . . ?
B1 O1 C16 C21 -173.3(9) . . . . ?
B1 O2 C17 C16 0.8(12) . . . . ?
B1 O2 C17 C18 166.0(12) . . . . ?
B1 O3 C22 C23 14.6(7) 2_765 . . 2_765 ?
B1 O3 C22 C23 -165.4(7) . . . 2_765 ?
B1 O3 C22 C23 -165.4(7) 2_765 . . . ?
B1 O3 C22 C23 14.6(7) . . . . ?
B1 O3 C22A C23A 14.6(7) . . . . ?
B1 O3 C22A C23A -165.4(7) 2_765 . . . ?
B1 O4 C23 C22 -5.9(13) . . . . ?
B1 O4 C23 C24 168.8(10) . . . . ?
O5 C17A C18A O6 -11.0(14) . . . . ?
O5 C17A C18A C19A 166.2(9) . . . . ?
O6 C18A C19A C20A 179.4(10) . . . . ?
C16A C17A C18A O6 -178.7(10) . . . . ?
C16A C17A C18A C19A -1.5(14) . . . . ?
C17A C16A C21A C20A -2.5(15) . . . . ?
C17A C18A C19A C20A 1.8(13) . . . . ?
C18A C19A C20A C21A -2.5(15) . . . . ?
C19A C20A C21A C16A 2.8(15) . . . . ?
C21A C16A C17A O5 -161.5(12) . . . . ?
C21A C16A C17A C18A 1.9(15) . . . . ?

_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 1.174
_oxdiff_exptl_absorpt_empirical_full_min 0.831
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mi21006
_database_code_depnum_ccdc_archive 'CCDC 2101028'
loop_
_audit_author_name
_audit_author_address
'Marina Uzelac'
;University of Edinburgh
United Kingdom
;
_audit_update_record             
;
2021-08-03 deposited with the CCDC.	2021-09-13 downloaded from the CCDC.
;
_audit_creation_date             2021-05-07
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
g.s.nichol@ed.ac.uk
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H32 B2 Li2 N6 O2'
_chemical_formula_sum            'C26 H32 B2 Li2 N6 O2'
_chemical_formula_weight         496.07
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0019 0.0015 '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 0.0004 0.0006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0007 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0037 0.0031 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0071 0.0057 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   10.756(3)
_cell_length_b                   15.008(4)
_cell_length_c                   17.229(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2781.2(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1920
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      20.02
_cell_measurement_theta_min      2.29
_shelx_estimated_absorpt_T_max   0.999
_shelx_estimated_absorpt_T_min   0.997
_exptl_absorpt_coefficient_mu    0.070
_exptl_absorpt_correction_T_max  0.7445
_exptl_absorpt_correction_T_min  0.5192
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1246 before and 0.0741 after correction.
The Ratio of minimum to maximum transmission is 0.6974.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.185
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.045
_exptl_crystal_size_mid          0.008
_exptl_crystal_size_min          0.008
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0950
_diffrn_reflns_av_unetI/netI     0.0692
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            18741
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        18.244
_diffrn_reflns_theta_max         18.244
_diffrn_reflns_theta_min         1.744
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Photon counting pixel array'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'Dectris PILATUS 2M'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'Fixed χ 3-circle diffractometer'
_diffrn_measurement_device_type  'Diamond Light Souce Beamline I-19'
_diffrn_measurement_method       'shutterless scans'
_diffrn_measurement_specimen_support 'MiTeGen MicroMount'
_diffrn_radiation_monochromator  'Silicon 111'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6889
_diffrn_source                   Synchrotron
_diffrn_source_current           0.0
_diffrn_source_details           'Allan et al. (2017)'
_diffrn_source_power             0.0
_diffrn_source_type              'Diamond Light Source Beamline I19-1'
_diffrn_source_voltage           0.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.711
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                1597
_reflns_number_total             2181
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       'GDA - generic data acquisition software'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.179
_refine_diff_density_min         -0.176
_refine_diff_density_rms         0.046
_refine_ls_abs_structure_details 
;
 Flack x determined using 533 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -1.3(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     359
_refine_ls_number_reflns         2181
_refine_ls_number_restraints     147
_refine_ls_R_factor_all          0.0882
_refine_ls_R_factor_gt           0.0584
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0606P)²+0.9261P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1251
_refine_ls_wR_factor_ref         0.1425
_refine_special_details          
;
Data were measured on a very small crystal at beamline I-19 of Diamond Light Source. The data set was reprocessed with SAINT and a resolution cut off of 1.1 Å applied during final refinement.  B-bound H atoms were restrained to target distances based on values from a search of the Cambridge Structural Database.


*
#===============================================================================
#>>> The Following Improvement and Query ALERTS were generated - (Acta-Mode) <<<
#===============================================================================
     Format: alert-number_ALERT_alert-type_alert-level text

023_ALERT_3_A Resolution (too) Low [sin(theta)/Lambda < 0.6]..       0.45 Ang-1
089_ALERT_3_A Poor Data / Parameter Ratio (Zmax < 18) ........       3.55 Note

Weak synchrotron data, cut at 1.1 Å and discussed above.

#===============================================================================
340_ALERT_3_B Low Bond Precision on  C-C Bonds ...............    0.01667 Ang.


Weak synchrotron data, cut at 1.1 Å and discussed above.

#===============================================================================
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H,H,H,H) groups, All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 B2-H2B = B2-H2D = B2-H2C = B2-H2A
 1.16 with sigma of 0.02
 H2D-H2C
 1.86 with sigma of 0.04
 H2A-H2C
 1.86 with sigma of 0.04
 H2B-H2D
 1.86 with sigma of 0.04
 H2D-H2A
 1.86 with sigma of 0.04
 H2B-H2A
 1.86 with sigma of 0.04
 H2B-H2C
 1.86 with sigma of 0.04
3. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C9(H9), C10(H10), C12(H12),
 C13(H13), C14(H14), C15(H15), C17(H17), C24(H24), C25(H25), C26(H26)
4.b Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C23(H23A,H23B,
 H23C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
O1 O 0.5551(7) 0.4596(4) 0.7933(4) 0.072(2) Uani 1 1 d . U . . .
O2 O 0.4030(6) 0.5651(4) 0.7684(4) 0.0689(19) Uani 1 1 d . U . . .
N1 N 0.4409(9) 0.4529(5) 0.6632(5) 0.067(2) Uani 1 1 d . U . . .
N2 N 0.6298(9) 0.3819(5) 0.6425(5) 0.070(2) Uani 1 1 d . U . . .
N3 N 0.2428(9) 0.5215(5) 0.6483(5) 0.068(2) Uani 1 1 d . U . . .
N4 N 0.6063(9) 0.5708(5) 0.6915(5) 0.067(2) Uani 1 1 d . U . . .
N5 N 0.7864(10) 0.5141(6) 0.7519(5) 0.072(2) Uani 1 1 d . U . . .
N6 N 0.4624(9) 0.6442(5) 0.6118(5) 0.072(2) Uani 1 1 d . U . . .
C1 C 0.5226(12) 0.4087(7) 0.6137(7) 0.069(3) Uani 1 1 d . U . . .
C2 C 0.7133(12) 0.3435(7) 0.5949(7) 0.079(3) Uani 1 1 d . U . . .
H2 H 0.789997 0.323764 0.616081 0.095 Uiso 1 1 calc R U . . .
C3 C 0.6922(13) 0.3317(7) 0.5165(8) 0.088(4) Uani 1 1 d . U . . .
H3 H 0.753763 0.305595 0.484198 0.105 Uiso 1 1 calc R U . . .
C4 C 0.5810(13) 0.3583(8) 0.4866(8) 0.092(4) Uani 1 1 d . U . . .
H4 H 0.564435 0.350129 0.432916 0.110 Uiso 1 1 calc R U . . .
C5 C 0.4915(12) 0.3974(7) 0.5340(7) 0.087(4) Uani 1 1 d . U . . .
H5 H 0.413217 0.415645 0.514086 0.105 Uiso 1 1 calc R U . . .
C6 C 0.3150(11) 0.4486(7) 0.6495(6) 0.064(3) Uani 1 1 d . U . . .
C7 C 0.1223(11) 0.5140(7) 0.6330(6) 0.073(3) Uani 1 1 d . U . . .
H7 H 0.073669 0.566837 0.632104 0.087 Uiso 1 1 calc R U . . .
C8 C 0.0632(11) 0.4337(8) 0.6183(6) 0.082(3) Uani 1 1 d . U . . .
H8 H -0.023193 0.431051 0.607036 0.098 Uiso 1 1 calc R U . . .
C9 C 0.1361(12) 0.3569(7) 0.6208(6) 0.081(4) Uani 1 1 d . U . . .
H9 H 0.099369 0.300298 0.611741 0.097 Uiso 1 1 calc R U . . .
C10 C 0.2602(13) 0.3632(7) 0.6362(6) 0.080(3) Uani 1 1 d . U . . .
H10 H 0.310021 0.310953 0.637980 0.096 Uiso 1 1 calc R U . . .
C11 C 0.7244(12) 0.5827(7) 0.7205(7) 0.072(3) Uani 1 1 d . U . . .
C12 C 0.9002(11) 0.5284(7) 0.7797(6) 0.076(3) Uani 1 1 d . U . . .
H12 H 0.941854 0.479320 0.802814 0.091 Uiso 1 1 calc R U . . .
C13 C 0.9635(11) 0.6097(8) 0.7775(6) 0.077(3) Uani 1 1 d . U . . .
H13 H 1.044964 0.616668 0.797879 0.092 Uiso 1 1 calc R U . . .
C14 C 0.8979(11) 0.6805(7) 0.7431(6) 0.077(3) Uani 1 1 d . U . . .
H14 H 0.936898 0.737029 0.738020 0.092 Uiso 1 1 calc R U . . .
C15 C 0.7811(11) 0.6696(7) 0.7173(6) 0.073(3) Uani 1 1 d . U . . .
H15 H 0.736080 0.718854 0.697057 0.088 Uiso 1 1 calc R U . . .
C16 C 0.5788(12) 0.6135(7) 0.6191(7) 0.067(3) Uani 1 1 d . U . . .
C17 C 0.4299(12) 0.6795(7) 0.5419(8) 0.079(3) Uani 1 1 d . U . . .
H17 H 0.347567 0.701148 0.535503 0.095 Uiso 1 1 calc R U . . .
C18 C 0.4760(10) 0.4654(7) 0.8607(6) 0.069(3) Uani 1 1 d . U . . .
C19 C 0.4166(10) 0.5605(7) 0.8520(6) 0.070(3) Uani 1 1 d . U . . .
C20 C 0.3800(10) 0.3906(7) 0.8564(7) 0.086(3) Uani 1 1 d . U . . .
H20A H 0.329580 0.397788 0.809427 0.129 Uiso 1 1 calc R U . . .
H20B H 0.326018 0.393118 0.902198 0.129 Uiso 1 1 calc R U . . .
H20C H 0.422653 0.332961 0.854845 0.129 Uiso 1 1 calc R U . . .
C21 C 0.5576(11) 0.4535(7) 0.9323(6) 0.085(3) Uani 1 1 d . U . . .
H21A H 0.587974 0.391977 0.934420 0.128 Uiso 1 1 calc R U . . .
H21B H 0.508910 0.466423 0.978985 0.128 Uiso 1 1 calc R U . . .
H21C H 0.628487 0.494417 0.929382 0.128 Uiso 1 1 calc R U . . .
C22 C 0.2938(10) 0.5700(7) 0.8906(6) 0.082(3) Uani 1 1 d . U . . .
H22A H 0.262300 0.630600 0.882484 0.122 Uiso 1 1 calc R U . . .
H22B H 0.302834 0.558784 0.946312 0.122 Uiso 1 1 calc R U . . .
H22C H 0.235226 0.527014 0.868334 0.122 Uiso 1 1 calc R U . . .
C23 C 0.5049(10) 0.6349(7) 0.8783(6) 0.082(3) Uani 1 1 d . U . . .
H23A H 0.588232 0.623615 0.857484 0.123 Uiso 1 1 calc R U . . .
H23B H 0.508430 0.636180 0.935111 0.123 Uiso 1 1 calc R U . . .
H23C H 0.474452 0.692301 0.859032 0.123 Uiso 1 1 calc R U . . .
C24 C 0.5096(12) 0.6854(7) 0.4809(8) 0.087(4) Uani 1 1 d . U . . .
H24 H 0.483772 0.710698 0.433058 0.104 Uiso 1 1 calc R U . . .
C25 C 0.6293(13) 0.6535(7) 0.4904(8) 0.086(4) Uani 1 1 d . U . . .
H25 H 0.686844 0.657244 0.448668 0.104 Uiso 1 1 calc R U . . .
C26 C 0.6654(12) 0.6165(7) 0.5594(7) 0.077(3) Uani 1 1 d . U . . .
H26 H 0.746990 0.593612 0.566302 0.092 Uiso 1 1 calc R U . . .
B1 B 0.5014(13) 0.5126(9) 0.7310(8) 0.070(3) Uani 1 1 d . U . . .
B2 B 0.2023(11) 0.7653(7) 0.7060(7) 0.057(3) Uani 1 1 d D U . . .
H2A H 0.301(3) 0.785(4) 0.691(4) 0.069 Uiso 1 1 d D U . . .
H2B H 0.210(6) 0.723(4) 0.761(2) 0.069 Uiso 1 1 d D U . . .
H2C H 0.140(5) 0.823(3) 0.723(4) 0.069 Uiso 1 1 d D U . . .
H2D H 0.158(5) 0.726(4) 0.657(3) 0.069 Uiso 1 1 d D U . . .
Li1 Li 0.6912(19) 0.3965(12) 0.7552(11) 0.081(4) Uani 1 1 d . U . . .
Li2 Li 0.3231(17) 0.6340(11) 0.6913(12) 0.078(4) Uani 1 1 d . U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
O1 C18 1.443(12) . ?
O1 B1 1.455(15) . ?
O1 Li1 1.86(2) . ?
O2 C19 1.450(11) . ?
O2 B1 1.469(14) . ?
O2 Li2 1.89(2) . ?
N1 C1 1.392(12) . ?
N1 C6 1.376(12) . ?
N1 B1 1.610(15) . ?
N2 C1 1.317(12) . ?
N2 C2 1.346(13) . ?
N2 Li1 2.06(2) . ?
N3 C6 1.342(12) . ?
N3 C7 1.328(12) . ?
N3 Li2 2.04(2) . ?
N4 C11 1.377(13) . ?
N4 C16 1.433(13) . ?
N4 B1 1.580(15) . ?
N5 C11 1.340(13) . ?
N5 C12 1.332(13) . ?
N5 Li1 2.04(2) . ?
N6 C16 1.340(13) . ?
N6 C17 1.360(13) . ?
N6 Li2 2.04(2) . ?
C1 C5 1.424(15) . ?
C2 H2 0.9500 . ?
C2 C3 1.380(14) . ?
C3 H3 0.9500 . ?
C3 C4 1.361(15) . ?
C4 H4 0.9500 . ?
C4 C5 1.392(14) . ?
C5 H5 0.9500 . ?
C6 C10 1.429(14) . ?
C7 H7 0.9500 . ?
C7 C8 1.386(14) . ?
C8 H8 0.9500 . ?
C8 C9 1.394(14) . ?
C9 H9 0.9500 . ?
C9 C10 1.364(14) . ?
C10 H10 0.9500 . ?
C11 C15 1.440(13) . ?
C12 H12 0.9500 . ?
C12 C13 1.397(14) . ?
C13 H13 0.9500 . ?
C13 C14 1.407(14) . ?
C14 H14 0.9500 . ?
C14 C15 1.343(13) . ?
C15 H15 0.9500 . ?
C16 C26 1.387(14) . ?
C17 H17 0.9500 . ?
C17 C24 1.359(14) . ?
C18 C19 1.571(14) . ?
C18 C20 1.528(14) . ?
C18 C21 1.524(14) . ?
C19 C22 1.485(14) . ?
C19 C23 1.534(13) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24 0.9500 . ?
C24 C25 1.383(14) . ?
C25 H25 0.9500 . ?
C25 C26 1.369(14) . ?
C26 H26 0.9500 . ?
B1 Li1 2.72(2) . ?
B1 Li2 2.73(2) . ?
B2 H2A 1.14(3) . ?
B2 H2B 1.14(3) . ?
B2 H2C 1.14(3) . ?
B2 H2D 1.14(3) . ?
B2 Li1 2.37(2) 4_656 ?
B2 Li2 2.37(2) . ?
Li2 H2A 2.28(7) . ?
Li2 H2B 2.17(7) . ?
Li2 H2D 2.33(7) . ?

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
C18 O1 B1 109.0(8) . . ?
C18 O1 Li1 141.1(8) . . ?
B1 O1 Li1 109.3(9) . . ?
C19 O2 B1 109.7(8) . . ?
C19 O2 Li2 140.4(8) . . ?
B1 O2 Li2 108.2(9) . . ?
C1 N1 B1 117.0(10) . . ?
C6 N1 C1 119.6(9) . . ?
C6 N1 B1 123.2(9) . . ?
C1 N2 C2 119.0(11) . . ?
C1 N2 Li1 127.0(10) . . ?
C2 N2 Li1 113.9(10) . . ?
C6 N3 Li2 115.2(9) . . ?
C7 N3 C6 119.9(9) . . ?
C7 N3 Li2 123.8(9) . . ?
C11 N4 C16 116.6(10) . . ?
C11 N4 B1 125.0(9) . . ?
C16 N4 B1 118.4(10) . . ?
C11 N5 Li1 115.2(9) . . ?
C12 N5 C11 118.6(10) . . ?
C12 N5 Li1 126.2(9) . . ?
C16 N6 C17 117.2(11) . . ?
C16 N6 Li2 126.8(10) . . ?
C17 N6 Li2 115.8(10) . . ?
N1 C1 C5 119.9(11) . . ?
N2 C1 N1 117.9(11) . . ?
N2 C1 C5 122.1(11) . . ?
N2 C2 H2 118.6 . . ?
N2 C2 C3 122.8(13) . . ?
C3 C2 H2 118.6 . . ?
C2 C3 H3 120.8 . . ?
C4 C3 C2 118.5(13) . . ?
C4 C3 H3 120.8 . . ?
C3 C4 H4 119.7 . . ?
C3 C4 C5 120.6(13) . . ?
C5 C4 H4 119.7 . . ?
C1 C5 H5 121.5 . . ?
C4 C5 C1 117.0(12) . . ?
C4 C5 H5 121.5 . . ?
N1 C6 C10 118.4(10) . . ?
N3 C6 N1 122.2(10) . . ?
N3 C6 C10 119.4(10) . . ?
N3 C7 H7 118.0 . . ?
N3 C7 C8 123.9(11) . . ?
C8 C7 H7 118.0 . . ?
C7 C8 H8 121.5 . . ?
C7 C8 C9 117.1(11) . . ?
C9 C8 H8 121.5 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 120.0(11) . . ?
C10 C9 H9 120.0 . . ?
C6 C10 H10 120.1 . . ?
C9 C10 C6 119.8(11) . . ?
C9 C10 H10 120.1 . . ?
N4 C11 C15 119.6(11) . . ?
N5 C11 N4 120.4(10) . . ?
N5 C11 C15 120.0(11) . . ?
N5 C12 H12 117.3 . . ?
N5 C12 C13 125.4(11) . . ?
C13 C12 H12 117.3 . . ?
C12 C13 H13 122.4 . . ?
C12 C13 C14 115.3(11) . . ?
C14 C13 H13 122.4 . . ?
C13 C14 H14 119.5 . . ?
C15 C14 C13 121.1(11) . . ?
C15 C14 H14 119.5 . . ?
C11 C15 H15 120.2 . . ?
C14 C15 C11 119.6(11) . . ?
C14 C15 H15 120.2 . . ?
N6 C16 N4 115.3(11) . . ?
N6 C16 C26 123.1(11) . . ?
C26 C16 N4 121.4(11) . . ?
N6 C17 H17 118.4 . . ?
C24 C17 N6 123.1(12) . . ?
C24 C17 H17 118.4 . . ?
O1 C18 C19 102.6(8) . . ?
O1 C18 C20 108.4(8) . . ?
O1 C18 C21 107.7(8) . . ?
C20 C18 C19 112.8(9) . . ?
C21 C18 C19 114.7(9) . . ?
C21 C18 C20 110.0(9) . . ?
O2 C19 C18 100.3(8) . . ?
O2 C19 C22 110.5(9) . . ?
O2 C19 C23 108.7(9) . . ?
C22 C19 C18 114.0(9) . . ?
C22 C19 C23 110.4(9) . . ?
C23 C19 C18 112.4(8) . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19 C23 H23A 109.5 . . ?
C19 C23 H23B 109.5 . . ?
C19 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C17 C24 H24 120.9 . . ?
C17 C24 C25 118.3(13) . . ?
C25 C24 H24 120.9 . . ?
C24 C25 H25 119.8 . . ?
C26 C25 C24 120.4(13) . . ?
C26 C25 H25 119.8 . . ?
C16 C26 H26 121.1 . . ?
C25 C26 C16 117.8(12) . . ?
C25 C26 H26 121.1 . . ?
O1 B1 O2 104.8(9) . . ?
O1 B1 N1 113.0(9) . . ?
O1 B1 N4 109.7(10) . . ?
O1 B1 Li1 40.3(6) . . ?
O1 B1 Li2 145.9(9) . . ?
O2 B1 N1 109.0(10) . . ?
O2 B1 N4 114.0(9) . . ?
O2 B1 Li1 144.9(9) . . ?
O2 B1 Li2 41.1(6) . . ?
N1 B1 Li1 93.3(8) . . ?
N1 B1 Li2 84.6(8) . . ?
N4 B1 N1 106.5(9) . . ?
N4 B1 Li1 83.4(8) . . ?
N4 B1 Li2 91.4(8) . . ?
Li1 B1 Li2 173.6(8) . . ?
H2A B2 H2B 105(4) . . ?
H2A B2 H2C 114(4) . . ?
H2A B2 H2D 111(4) . . ?
H2B B2 H2C 105(4) . . ?
H2B B2 H2D 112(4) . . ?
H2C B2 H2D 110(4) . . ?
Li1 B2 H2A 52(3) 4_656 . ?
Li1 B2 H2B 101(3) 4_656 . ?
Li1 B2 H2C 65(3) 4_656 . ?
Li1 B2 H2D 147(4) 4_656 . ?
Li1 B2 Li2 117.0(8) 4_656 . ?
Li2 B2 H2A 71(3) . . ?
Li2 B2 H2B 66(3) . . ?
Li2 B2 H2C 170(3) . . ?
Li2 B2 H2D 74(3) . . ?
O1 Li1 N2 97.7(9) . . ?
O1 Li1 N5 88.0(8) . . ?
O1 Li1 B1 30.4(5) . . ?
O1 Li1 B2 134.6(10) . 4_646 ?
N2 Li1 B1 71.5(7) . . ?
N2 Li1 B2 109.4(8) . 4_646 ?
N5 Li1 N2 103.0(9) . . ?
N5 Li1 B1 79.5(7) . . ?
N5 Li1 B2 118.9(10) . 4_646 ?
B2 Li1 B1 159.7(10) 4_646 . ?
O2 Li2 N3 89.7(8) . . ?
O2 Li2 N6 100.3(9) . . ?
O2 Li2 B1 30.7(4) . . ?
O2 Li2 B2 128.9(10) . . ?
O2 Li2 H2A 126.1(19) . . ?
O2 Li2 H2B 101.7(13) . . ?
O2 Li2 H2D 148.4(18) . . ?
N3 Li2 N6 97.5(9) . . ?
N3 Li2 B1 80.6(7) . . ?
N3 Li2 B2 119.7(9) . . ?
N3 Li2 H2A 141.4(17) . . ?
N3 Li2 H2B 118.5(19) . . ?
N3 Li2 H2D 94.5(13) . . ?
N6 Li2 B1 72.7(7) . . ?
N6 Li2 B2 114.3(9) . . ?
N6 Li2 H2A 90.1(13) . . ?
N6 Li2 H2B 137.5(16) . . ?
N6 Li2 H2D 110.1(18) . . ?
B1 Li2 H2A 137.3(15) . . ?
B1 Li2 H2B 131.7(13) . . ?
B1 Li2 H2D 174.7(15) . . ?
B2 Li2 B1 155.6(9) . . ?
B2 Li2 H2A 28.1(7) . . ?
B2 Li2 H2B 28.6(7) . . ?
B2 Li2 H2D 27.9(7) . . ?
H2A Li2 H2B 47.8(14) . . ?
H2A Li2 H2D 47.9(14) . . ?
H2B Li2 H2D 49.4(13) . . ?

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
O1 C18 C19 O2 35.9(9) . . . . ?
O1 C18 C19 C22 154.0(9) . . . . ?
O1 C18 C19 C23 -79.4(10) . . . . ?
N1 C1 C5 C4 175.5(9) . . . . ?
N1 C6 C10 C9 -178.6(10) . . . . ?
N2 C1 C5 C4 -1.4(16) . . . . ?
N2 C2 C3 C4 -1.5(17) . . . . ?
N3 C6 C10 C9 1.4(16) . . . . ?
N3 C7 C8 C9 0.7(17) . . . . ?
N4 C11 C15 C14 -177.7(10) . . . . ?
N4 C16 C26 C25 175.9(9) . . . . ?
N5 C11 C15 C14 2.7(17) . . . . ?
N5 C12 C13 C14 0.3(17) . . . . ?
N6 C16 C26 C25 0.7(16) . . . . ?
N6 C17 C24 C25 0.3(18) . . . . ?
C1 N1 C6 N3 -130.8(10) . . . . ?
C1 N1 C6 C10 49.1(13) . . . . ?
C1 N1 B1 O1 -73.2(12) . . . . ?
C1 N1 B1 O2 170.7(9) . . . . ?
C1 N1 B1 N4 47.3(12) . . . . ?
C1 N1 B1 Li1 -36.8(10) . . . . ?
C1 N1 B1 Li2 137.2(9) . . . . ?
C1 N2 C2 C3 0.7(15) . . . . ?
C2 N2 C1 N1 -176.3(9) . . . . ?
C2 N2 C1 C5 0.7(15) . . . . ?
C2 C3 C4 C5 0.7(18) . . . . ?
C3 C4 C5 C1 0.7(17) . . . . ?
C6 N1 C1 N2 -152.3(10) . . . . ?
C6 N1 C1 C5 30.6(14) . . . . ?
C6 N1 B1 O1 111.1(12) . . . . ?
C6 N1 B1 O2 -5.0(14) . . . . ?
C6 N1 B1 N4 -128.5(10) . . . . ?
C6 N1 B1 Li1 147.5(9) . . . . ?
C6 N1 B1 Li2 -38.6(10) . . . . ?
C6 N3 C7 C8 0.5(17) . . . . ?
C7 N3 C6 N1 178.4(10) . . . . ?
C7 N3 C6 C10 -1.5(15) . . . . ?
C7 C8 C9 C10 -0.8(17) . . . . ?
C8 C9 C10 C6 -0.1(17) . . . . ?
C11 N4 C16 N6 -144.9(9) . . . . ?
C11 N4 C16 C26 39.6(13) . . . . ?
C11 N4 B1 O1 -11.4(15) . . . . ?
C11 N4 B1 O2 105.8(12) . . . . ?
C11 N4 B1 N1 -134.0(10) . . . . ?
C11 N4 B1 Li1 -42.5(11) . . . . ?
C11 N4 B1 Li2 141.3(10) . . . . ?
C11 N5 C12 C13 -1.5(17) . . . . ?
C12 N5 C11 N4 -179.6(10) . . . . ?
C12 N5 C11 C15 0.0(16) . . . . ?
C12 C13 C14 C15 2.4(16) . . . . ?
C13 C14 C15 C11 -3.9(17) . . . . ?
C16 N4 C11 N5 -137.7(10) . . . . ?
C16 N4 C11 C15 42.7(14) . . . . ?
C16 N4 B1 O1 167.2(9) . . . . ?
C16 N4 B1 O2 -75.6(12) . . . . ?
C16 N4 B1 N1 44.6(12) . . . . ?
C16 N4 B1 Li1 136.1(9) . . . . ?
C16 N4 B1 Li2 -40.1(10) . . . . ?
C16 N6 C17 C24 -0.5(16) . . . . ?
C17 N6 C16 N4 -175.5(8) . . . . ?
C17 N6 C16 C26 0.0(15) . . . . ?
C17 C24 C25 C26 0.5(17) . . . . ?
C18 O1 B1 O2 11.7(11) . . . . ?
C18 O1 B1 N1 -106.9(10) . . . . ?
C18 O1 B1 N4 134.5(9) . . . . ?
C18 O1 B1 Li1 -173.1(11) . . . . ?
C18 O1 B1 Li2 9.4(19) . . . . ?
C18 O1 Li1 N2 139.3(11) . . . . ?
C18 O1 Li1 N5 -117.8(12) . . . . ?
C18 O1 Li1 B1 169.6(16) . . . . ?
C18 O1 Li1 B2 12(2) . . . 4_646 ?
C19 O2 B1 O1 13.4(11) . . . . ?
C19 O2 B1 N1 134.6(9) . . . . ?
C19 O2 B1 N4 -106.6(11) . . . . ?
C19 O2 B1 Li1 7.9(18) . . . . ?
C19 O2 B1 Li2 -168.5(11) . . . . ?
C19 O2 Li2 N3 -125.3(12) . . . . ?
C19 O2 Li2 N6 137.2(11) . . . . ?
C19 O2 Li2 B1 162.9(16) . . . . ?
C19 O2 Li2 B2 4(2) . . . . ?
C20 C18 C19 O2 -80.5(11) . . . . ?
C20 C18 C19 C22 37.6(13) . . . . ?
C20 C18 C19 C23 164.3(9) . . . . ?
C21 C18 C19 O2 152.5(9) . . . . ?
C21 C18 C19 C22 -89.4(11) . . . . ?
C21 C18 C19 C23 37.2(13) . . . . ?
C24 C25 C26 C16 -0.9(16) . . . . ?
B1 O1 C18 C19 -29.8(10) . . . . ?
B1 O1 C18 C20 89.7(10) . . . . ?
B1 O1 C18 C21 -151.3(9) . . . . ?
B1 O1 Li1 N2 -30.4(10) . . . . ?
B1 O1 Li1 N5 72.5(9) . . . . ?
B1 O1 Li1 B2 -157.4(13) . . . 4_646 ?
B1 O2 C19 C18 -30.3(10) . . . . ?
B1 O2 C19 C22 -151.0(9) . . . . ?
B1 O2 C19 C23 87.7(10) . . . . ?
B1 O2 Li2 N3 71.8(9) . . . . ?
B1 O2 Li2 N6 -25.8(10) . . . . ?
B1 O2 Li2 B2 -159.0(11) . . . . ?
B1 N1 C1 N2 31.8(12) . . . . ?
B1 N1 C1 C5 -145.3(10) . . . . ?
B1 N1 C6 N3 44.8(15) . . . . ?
B1 N1 C6 C10 -135.2(10) . . . . ?
B1 N4 C11 N5 40.9(16) . . . . ?
B1 N4 C11 C15 -138.7(11) . . . . ?
B1 N4 C16 N6 36.4(12) . . . . ?
B1 N4 C16 C26 -139.1(10) . . . . ?
Li1 O1 C18 C19 160.5(12) . . . . ?
Li1 O1 C18 C20 -80.0(15) . . . . ?
Li1 O1 C18 C21 39.0(16) . . . . ?
Li1 O1 B1 O2 -175.2(9) . . . . ?
Li1 O1 B1 N1 66.3(12) . . . . ?
Li1 O1 B1 N4 -52.3(11) . . . . ?
Li1 O1 B1 Li2 -177.4(15) . . . . ?
Li1 N2 C1 N1 1.0(14) . . . . ?
Li1 N2 C1 C5 178.1(10) . . . . ?
Li1 N2 C2 C3 -176.9(10) . . . . ?
Li1 N5 C11 N4 -1.5(15) . . . . ?
Li1 N5 C11 C15 178.0(9) . . . . ?
Li1 N5 C12 C13 -179.3(10) . . . . ?
Li2 O2 C19 C18 166.9(12) . . . . ?
Li2 O2 C19 C22 46.3(16) . . . . ?
Li2 O2 C19 C23 -75.0(15) . . . . ?
Li2 O2 B1 O1 -178.1(9) . . . . ?
Li2 O2 B1 N1 -56.8(11) . . . . ?
Li2 O2 B1 N4 62.0(12) . . . . ?
Li2 O2 B1 Li1 176.5(14) . . . . ?
Li2 N3 C6 N1 -13.1(14) . . . . ?
Li2 N3 C6 C10 167.0(10) . . . . ?
Li2 N3 C7 C8 -167.0(10) . . . . ?
Li2 N6 C16 N4 -1.2(14) . . . . ?
Li2 N6 C16 C26 174.3(9) . . . . ?
Li2 N6 C17 C24 -175.4(10) . . . . ?

_entry.id                        xia2
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems Cryostream 800'
_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT023_mi21006             
;
PROBLEM: Resolution (too) Low [sin(theta)/Lambda < 0.6]..       0.45 Ang-1
RESPONSE: Synchrotron data collection, resolution cut at 1.1 \%A.
;
_vrf_PLAT089_mi21006             
;
PROBLEM: Poor Data / Parameter Ratio (Zmax < 18) ........       3.55 Note
RESPONSE: Synchrotron data collection, resolution cut at 1.1 \%A.
;
_vrf_THETM01_mi21006             
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: Synchrotron data collection, resolution cut at 1.1 \%A.
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_mi21001_0m
_database_code_depnum_ccdc_archive 'CCDC 2101033'
loop_
_audit_author_name
_audit_author_address
'Marina Uzelac'
;University of Edinburgh
United Kingdom
;
_audit_update_record             
;
2021-08-03 deposited with the CCDC.	2021-09-13 downloaded from the CCDC.
;
_audit_creation_date             2021-03-04
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H41 Li N6 Zn'
_chemical_formula_sum            'C31 H41 Li N6 Zn'
_chemical_formula_weight         570.01
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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'

_cell_length_a                   29.6035(15)
_cell_length_b                   10.2616(5)
_cell_length_c                   20.0024(10)
_cell_angle_alpha                90
_cell_angle_beta                 91.660(2)
_cell_angle_gamma                90
_cell_volume                     6073.8(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9704
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      32.41
_cell_measurement_theta_min      2.43
_shelx_estimated_absorpt_T_max   0.956
_shelx_estimated_absorpt_T_min   0.793
_exptl_absorpt_coefficient_mu    0.838
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.6978
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0908 before and 0.0459 after correction.
The Ratio of minimum to maximum transmission is 0.9348.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.247
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2416
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 -1.00 0.00 0.0440
1.00 0.00 0.00 0.0250
-1.00 0.00 0.00 0.0270
1.00 1.00 0.00 0.0410
-1.00 0.00 1.00 0.1160
1.00 0.00 -1.00 0.0880
0.00 0.00 1.00 0.1460
1.00 -1.00 2.00 0.1090
1.00 -1.00 0.00 0.0440

_exptl_crystal_size_max          0.291
_exptl_crystal_size_mid          0.107
_exptl_crystal_size_min          0.054
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_av_unetI/netI     0.0150
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            266524
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.196
_diffrn_reflns_theta_min         2.326
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9954
_reflns_number_total             11613
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.432
_refine_diff_density_min         -0.579
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     357
_refine_ls_number_reflns         11613
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0400
_refine_ls_R_factor_gt           0.0307
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0413P)²+5.5028P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0808
_refine_ls_wR_factor_ref         0.0869
_refine_special_details          ?
_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.a Secondary CH2 refined with riding coordinates:
 C24(H24A,H24B), C23(H23A,H23B), C25(H25A,H25B), C26(H26A,H26B)
2.b Aromatic/amide H refined with riding coordinates:
 C16(H16), C7(H7), C12(H12), C15(H15), C5(H5), C2(H2), C10(H10), C14(H14),
 C22(H22), C13(H13), C8(H8), C4(H4), C18(H18), C3(H3), C9(H9), C21(H21),
 C19(H19), C20(H20)
2.c Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C27(H27A,H27B,H27C), C31(H31A,H31B,
 H31C), C30(H30A,H30B,H30C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.61024(2) 0.77452(2) 0.48807(2) 0.01878(4) Uani 1 1 d . . . . .
N2 N 0.57072(3) 0.86461(9) 0.41268(4) 0.01946(15) Uani 1 1 d . . . . .
N3 N 0.61572(3) 0.62288(9) 0.41773(4) 0.01874(15) Uani 1 1 d . . . . .
N1 N 0.59733(3) 0.74609(9) 0.31792(4) 0.01897(15) Uani 1 1 d . . . . .
N4 N 0.57925(3) 0.77998(9) 0.14455(4) 0.02193(16) Uani 1 1 d . . . . .
N5 N 0.67067(3) 0.66597(11) 0.16330(5) 0.02742(19) Uani 1 1 d . . . . .
C17 C 0.66600(4) 0.88471(11) 0.49976(5) 0.02108(18) Uani 1 1 d . . . . .
C16 C 0.52956(4) 0.64125(11) 0.54286(5) 0.02223(18) Uani 1 1 d . . . . .
H16 H 0.521512 0.628542 0.497008 0.027 Uiso 1 1 calc R U . . .
C11 C 0.57032(3) 0.70553(10) 0.55898(5) 0.01916(17) Uani 1 1 d . . . . .
C6 C 0.60809(3) 0.63352(10) 0.35069(5) 0.01767(16) Uani 1 1 d . . . . .
C1 C 0.57868(3) 0.85282(9) 0.34653(5) 0.01703(16) Uani 1 1 d . . . . .
C7 C 0.62651(4) 0.50541(11) 0.44388(5) 0.0247(2) Uani 1 1 d . . . . .
H7 H 0.631248 0.499925 0.490969 0.030 Uiso 1 1 calc R U . . .
C12 C 0.57976(4) 0.72026(11) 0.62782(5) 0.02263(19) Uani 1 1 d . . . . .
H12 H 0.606881 0.763142 0.641693 0.027 Uiso 1 1 calc R U . . .
C15 C 0.50035(4) 0.59519(11) 0.59092(6) 0.0266(2) Uani 1 1 d . . . . .
H15 H 0.473081 0.552480 0.577588 0.032 Uiso 1 1 calc R U . . .
N6 N 0.67967(4) 0.90225(14) 0.24262(6) 0.0393(3) Uani 1 1 d . . . . .
C5 C 0.56524(4) 0.95597(10) 0.30284(5) 0.02229(18) Uani 1 1 d . . . . .
H5 H 0.571842 0.950615 0.256730 0.027 Uiso 1 1 calc R U . . .
C2 C 0.54736(4) 0.96909(12) 0.43412(6) 0.0256(2) Uani 1 1 d . . . . .
H2 H 0.540648 0.972932 0.480234 0.031 Uiso 1 1 calc R U . . .
C10 C 0.61216(4) 0.52033(11) 0.31037(5) 0.0257(2) Uani 1 1 d . . . . .
H10 H 0.606797 0.526446 0.263421 0.031 Uiso 1 1 calc R U . . .
C14 C 0.51125(4) 0.61194(11) 0.65827(6) 0.0279(2) Uani 1 1 d . . . . .
H14 H 0.491585 0.580629 0.691353 0.034 Uiso 1 1 calc R U . . .
C22 C 0.66965(4) 1.00852(12) 0.47065(6) 0.0272(2) Uani 1 1 d . . . . .
H22 H 0.644677 1.041535 0.445007 0.033 Uiso 1 1 calc R U . . .
C13 C 0.55096(4) 0.67456(12) 0.67678(5) 0.0264(2) Uani 1 1 d . . . . .
H13 H 0.558705 0.686577 0.722792 0.032 Uiso 1 1 calc R U . . .
C8 C 0.63114(4) 0.39336(11) 0.40741(6) 0.0286(2) Uani 1 1 d . . . . .
H8 H 0.639053 0.313051 0.428273 0.034 Uiso 1 1 calc R U . . .
C4 C 0.54293(4) 1.06292(11) 0.32615(6) 0.0260(2) Uani 1 1 d . . . . .
H4 H 0.534470 1.131724 0.296573 0.031 Uiso 1 1 calc R U . . .
C24 C 0.64956(4) 0.69874(14) 0.09769(6) 0.0300(2) Uani 1 1 d . . . . .
H24A H 0.661777 0.641002 0.062912 0.036 Uiso 1 1 calc R U . . .
H24B H 0.656983 0.789837 0.085965 0.036 Uiso 1 1 calc R U . . .
C18 C 0.70420(4) 0.84376(13) 0.53719(6) 0.0290(2) Uani 1 1 d . . . . .
H18 H 0.703451 0.761114 0.558527 0.035 Uiso 1 1 calc R U . . .
C3 C 0.53268(4) 1.06994(12) 0.39405(6) 0.0285(2) Uani 1 1 d . . . . .
H3 H 0.516310 1.141272 0.411513 0.034 Uiso 1 1 calc R U . . .
C23 C 0.59865(4) 0.68278(13) 0.09941(6) 0.0283(2) Uani 1 1 d . . . . .
H23A H 0.585347 0.693864 0.053779 0.034 Uiso 1 1 calc R U . . .
H23B H 0.591248 0.593989 0.115046 0.034 Uiso 1 1 calc R U . . .
C9 C 0.62373(5) 0.40227(12) 0.33825(6) 0.0299(2) Uani 1 1 d . . . . .
H9 H 0.626664 0.327382 0.310796 0.036 Uiso 1 1 calc R U . . .
C28 C 0.53367(4) 0.73838(13) 0.16273(7) 0.0291(2) Uani 1 1 d . . . . .
H28A H 0.514837 0.726958 0.122049 0.044 Uiso 1 1 calc R U . . .
H28B H 0.520187 0.804829 0.191144 0.044 Uiso 1 1 calc R U . . .
H28C H 0.535615 0.655636 0.187108 0.044 Uiso 1 1 calc R U . . .
C21 C 0.70841(4) 1.08516(13) 0.47777(7) 0.0343(3) Uani 1 1 d . . . . .
H21 H 0.709385 1.168526 0.457200 0.041 Uiso 1 1 calc R U . . .
C19 C 0.74325(4) 0.91913(15) 0.54444(7) 0.0369(3) Uani 1 1 d . . . . .
H19 H 0.768453 0.887138 0.569937 0.044 Uiso 1 1 calc R U . . .
C20 C 0.74529(4) 1.04023(14) 0.51457(8) 0.0369(3) Uani 1 1 d . . . . .
H20 H 0.771797 1.091973 0.519331 0.044 Uiso 1 1 calc R U . . .
C29 C 0.67758(5) 0.52437(16) 0.16750(8) 0.0422(3) Uani 1 1 d . . . . .
H29A H 0.648803 0.479675 0.158335 0.063 Uiso 1 1 calc R U . . .
H29B H 0.688960 0.501456 0.212469 0.063 Uiso 1 1 calc R U . . .
H29C H 0.699570 0.497539 0.134498 0.063 Uiso 1 1 calc R U . . .
C27 C 0.57602(6) 0.90731(14) 0.11103(7) 0.0388(3) Uani 1 1 d . . . . .
H27A H 0.606267 0.936140 0.098914 0.058 Uiso 1 1 calc R U . . .
H27B H 0.562874 0.971092 0.141310 0.058 Uiso 1 1 calc R U . . .
H27C H 0.556783 0.899557 0.070529 0.058 Uiso 1 1 calc R U . . .
C25 C 0.71444(4) 0.73269(18) 0.17244(8) 0.0413(3) Uani 1 1 d . . . . .
H25A H 0.732155 0.720950 0.131646 0.050 Uiso 1 1 calc R U . . .
H25B H 0.731532 0.691854 0.210199 0.050 Uiso 1 1 calc R U . . .
C26 C 0.70937(5) 0.87651(18) 0.18615(8) 0.0439(4) Uani 1 1 d . . . . .
H26A H 0.739546 0.914498 0.196210 0.053 Uiso 1 1 calc R U . . .
H26B H 0.696733 0.919918 0.145551 0.053 Uiso 1 1 calc R U . . .
C31 C 0.70012(6) 0.8550(3) 0.30585(8) 0.0603(6) Uani 1 1 d . . . . .
H31A H 0.702732 0.759842 0.304337 0.090 Uiso 1 1 calc R U . . .
H31B H 0.681047 0.880124 0.342958 0.090 Uiso 1 1 calc R U . . .
H31C H 0.730213 0.893478 0.312451 0.090 Uiso 1 1 calc R U . . .
C30 C 0.67137(7) 1.0424(2) 0.24717(14) 0.0702(7) Uani 1 1 d . . . . .
H30A H 0.700224 1.088322 0.253255 0.105 Uiso 1 1 calc R U . . .
H30B H 0.652301 1.060177 0.285353 0.105 Uiso 1 1 calc R U . . .
H30C H 0.656032 1.072602 0.205951 0.105 Uiso 1 1 calc R U . . .
Li1 Li 0.62499(7) 0.77123(19) 0.22726(9) 0.0219(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 N2 2.0966(9) . ?
Zn1 N3 2.1071(9) . ?
Zn1 C17 2.0088(11) . ?
Zn1 C11 2.0018(10) . ?
N2 C1 1.3561(12) . ?
N2 C2 1.3522(14) . ?
N3 C6 1.3578(12) . ?
N3 C7 1.3487(14) . ?
N1 C6 1.3615(13) . ?
N1 C1 1.3601(13) . ?
N1 Li1 2.028(2) . ?
N4 C23 1.4732(15) . ?
N4 C28 1.4709(15) . ?
N4 C27 1.4704(16) . ?
N4 Li1 2.109(2) . ?
N5 C24 1.4759(16) . ?
N5 C29 1.4694(19) . ?
N5 C25 1.4721(17) . ?
N5 Li1 2.175(2) . ?
C17 C22 1.4030(16) . ?
C17 C18 1.4025(16) . ?
C16 H16 0.9500 . ?
C16 C11 1.4043(15) . ?
C16 C15 1.3941(15) . ?
C11 C12 1.4053(14) . ?
C6 C10 1.4212(14) . ?
C1 C5 1.4220(14) . ?
C7 H7 0.9500 . ?
C7 C8 1.3705(16) . ?
C12 H12 0.9500 . ?
C12 C13 1.3979(16) . ?
C15 H15 0.9500 . ?
C15 C14 1.3867(17) . ?
N6 C26 1.4751(18) . ?
N6 C31 1.469(2) . ?
N6 C30 1.462(3) . ?
N6 Li1 2.120(2) . ?
C5 H5 0.9500 . ?
C5 C4 1.3696(15) . ?
C2 H2 0.9500 . ?
C2 C3 1.3720(17) . ?
C10 H10 0.9500 . ?
C10 C9 1.3728(16) . ?
C14 H14 0.9500 . ?
C14 C13 1.3807(18) . ?
C22 H22 0.9500 . ?
C22 C21 1.3949(17) . ?
C13 H13 0.9500 . ?
C8 H8 0.9500 . ?
C8 C9 1.3974(17) . ?
C4 H4 0.9500 . ?
C4 C3 1.4020(17) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C23 1.5174(17) . ?
C18 H18 0.9500 . ?
C18 C19 1.3949(18) . ?
C3 H3 0.9500 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C9 H9 0.9500 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C21 H21 0.9500 . ?
C21 C20 1.378(2) . ?
C19 H19 0.9500 . ?
C19 C20 1.381(2) . ?
C20 H20 0.9500 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.509(2) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?

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
N2 Zn1 N3 84.12(3) . . ?
C17 Zn1 N2 105.97(4) . . ?
C17 Zn1 N3 114.49(4) . . ?
C11 Zn1 N2 109.69(4) . . ?
C11 Zn1 N3 105.68(4) . . ?
C11 Zn1 C17 128.07(4) . . ?
C1 N2 Zn1 123.59(7) . . ?
C2 N2 Zn1 113.66(7) . . ?
C2 N2 C1 119.02(9) . . ?
C6 N3 Zn1 125.89(7) . . ?
C7 N3 Zn1 115.03(7) . . ?
C7 N3 C6 119.04(9) . . ?
C6 N1 Li1 116.33(9) . . ?
C1 N1 C6 124.95(8) . . ?
C1 N1 Li1 116.94(9) . . ?
C23 N4 Li1 101.49(8) . . ?
C28 N4 C23 109.38(9) . . ?
C28 N4 Li1 111.50(9) . . ?
C27 N4 C23 110.08(10) . . ?
C27 N4 C28 108.83(10) . . ?
C27 N4 Li1 115.29(10) . . ?
C24 N5 Li1 98.95(9) . . ?
C29 N5 C24 109.31(11) . . ?
C29 N5 C25 109.41(11) . . ?
C29 N5 Li1 123.04(10) . . ?
C25 N5 C24 110.66(11) . . ?
C25 N5 Li1 104.83(10) . . ?
C22 C17 Zn1 122.30(8) . . ?
C18 C17 Zn1 122.73(9) . . ?
C18 C17 C22 114.98(10) . . ?
C11 C16 H16 118.4 . . ?
C15 C16 H16 118.4 . . ?
C15 C16 C11 123.16(10) . . ?
C16 C11 Zn1 121.63(7) . . ?
C16 C11 C12 114.87(9) . . ?
C12 C11 Zn1 123.48(8) . . ?
N3 C6 N1 125.00(9) . . ?
N3 C6 C10 118.71(9) . . ?
N1 C6 C10 116.28(9) . . ?
N2 C1 N1 124.50(9) . . ?
N2 C1 C5 118.66(9) . . ?
N1 C1 C5 116.79(9) . . ?
N3 C7 H7 117.6 . . ?
N3 C7 C8 124.73(10) . . ?
C8 C7 H7 117.6 . . ?
C11 C12 H12 118.6 . . ?
C13 C12 C11 122.85(10) . . ?
C13 C12 H12 118.6 . . ?
C16 C15 H15 120.1 . . ?
C14 C15 C16 119.75(11) . . ?
C14 C15 H15 120.1 . . ?
C26 N6 Li1 104.18(10) . . ?
C31 N6 C26 111.13(14) . . ?
C31 N6 Li1 102.08(11) . . ?
C30 N6 C26 109.19(15) . . ?
C30 N6 C31 109.69(17) . . ?
C30 N6 Li1 120.25(12) . . ?
C1 C5 H5 119.5 . . ?
C4 C5 C1 121.10(10) . . ?
C4 C5 H5 119.5 . . ?
N2 C2 H2 117.7 . . ?
N2 C2 C3 124.68(10) . . ?
C3 C2 H2 117.7 . . ?
C6 C10 H10 119.5 . . ?
C9 C10 C6 120.99(10) . . ?
C9 C10 H10 119.5 . . ?
C15 C14 H14 120.3 . . ?
C13 C14 C15 119.38(10) . . ?
C13 C14 H14 120.3 . . ?
C17 C22 H22 118.6 . . ?
C21 C22 C17 122.77(12) . . ?
C21 C22 H22 118.6 . . ?
C12 C13 H13 120.0 . . ?
C14 C13 C12 120.00(10) . . ?
C14 C13 H13 120.0 . . ?
C7 C8 H8 121.4 . . ?
C7 C8 C9 117.17(10) . . ?
C9 C8 H8 121.4 . . ?
C5 C4 H4 120.3 . . ?
C5 C4 C3 119.40(10) . . ?
C3 C4 H4 120.3 . . ?
N5 C24 H24A 109.5 . . ?
N5 C24 H24B 109.5 . . ?
N5 C24 C23 110.51(10) . . ?
H24A C24 H24B 108.1 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C17 C18 H18 118.6 . . ?
C19 C18 C17 122.84(12) . . ?
C19 C18 H18 118.6 . . ?
C2 C3 C4 116.96(10) . . ?
C2 C3 H3 121.5 . . ?
C4 C3 H3 121.5 . . ?
N4 C23 C24 110.24(10) . . ?
N4 C23 H23A 109.6 . . ?
N4 C23 H23B 109.6 . . ?
C24 C23 H23A 109.6 . . ?
C24 C23 H23B 109.6 . . ?
H23A C23 H23B 108.1 . . ?
C10 C9 C8 119.34(11) . . ?
C10 C9 H9 120.3 . . ?
C8 C9 H9 120.3 . . ?
N4 C28 H28A 109.5 . . ?
N4 C28 H28B 109.5 . . ?
N4 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C22 C21 H21 119.9 . . ?
C20 C21 C22 120.15(13) . . ?
C20 C21 H21 119.9 . . ?
C18 C19 H19 120.0 . . ?
C20 C19 C18 120.03(13) . . ?
C20 C19 H19 120.0 . . ?
C21 C20 C19 119.23(12) . . ?
C21 C20 H20 120.4 . . ?
C19 C20 H20 120.4 . . ?
N5 C29 H29A 109.5 . . ?
N5 C29 H29B 109.5 . . ?
N5 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N4 C27 H27A 109.5 . . ?
N4 C27 H27B 109.5 . . ?
N4 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N5 C25 H25A 109.1 . . ?
N5 C25 H25B 109.1 . . ?
N5 C25 C26 112.68(11) . . ?
H25A C25 H25B 107.8 . . ?
C26 C25 H25A 109.1 . . ?
C26 C25 H25B 109.1 . . ?
N6 C26 C25 112.26(13) . . ?
N6 C26 H26A 109.2 . . ?
N6 C26 H26B 109.2 . . ?
C25 C26 H26A 109.2 . . ?
C25 C26 H26B 109.2 . . ?
H26A C26 H26B 107.9 . . ?
N6 C31 H31A 109.5 . . ?
N6 C31 H31B 109.5 . . ?
N6 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N6 C30 H30A 109.5 . . ?
N6 C30 H30B 109.5 . . ?
N6 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N1 Li1 N4 116.11(10) . . ?
N1 Li1 N5 137.46(11) . . ?
N1 Li1 N6 106.12(9) . . ?
N4 Li1 N5 87.46(8) . . ?
N4 Li1 N6 123.84(10) . . ?
N6 Li1 N5 85.12(8) . . ?

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 N2 C1 N1 30.63(14) . . . . ?
Zn1 N2 C1 C5 -151.98(8) . . . . ?
Zn1 N2 C2 C3 155.48(10) . . . . ?
Zn1 N3 C6 N1 2.71(14) . . . . ?
Zn1 N3 C6 C10 -178.37(8) . . . . ?
Zn1 N3 C7 C8 179.01(10) . . . . ?
Zn1 C17 C22 C21 -179.20(9) . . . . ?
Zn1 C17 C18 C19 178.87(10) . . . . ?
Zn1 C11 C12 C13 178.27(9) . . . . ?
N2 C1 C5 C4 -2.80(16) . . . . ?
N2 C2 C3 C4 -0.11(19) . . . . ?
N3 C6 C10 C9 -0.24(17) . . . . ?
N3 C7 C8 C9 -0.52(19) . . . . ?
N1 C6 C10 C9 178.77(11) . . . . ?
N1 C1 C5 C4 174.79(10) . . . . ?
N5 C24 C23 N4 66.56(14) . . . . ?
N5 C25 C26 N6 53.36(17) . . . . ?
C17 C22 C21 C20 0.06(19) . . . . ?
C17 C18 C19 C20 0.6(2) . . . . ?
C16 C11 C12 C13 0.06(16) . . . . ?
C16 C15 C14 C13 0.19(17) . . . . ?
C11 C16 C15 C14 -0.19(18) . . . . ?
C11 C12 C13 C14 -0.07(17) . . . . ?
C6 N3 C7 C8 0.95(17) . . . . ?
C6 N1 C1 N2 4.13(16) . . . . ?
C6 N1 C1 C5 -173.30(10) . . . . ?
C6 C10 C9 C8 0.65(19) . . . . ?
C1 N2 C2 C3 -3.55(17) . . . . ?
C1 N1 C6 N3 -22.22(16) . . . . ?
C1 N1 C6 C10 158.83(10) . . . . ?
C1 C5 C4 C3 -0.82(17) . . . . ?
C7 N3 C6 N1 -179.45(10) . . . . ?
C7 N3 C6 C10 -0.53(15) . . . . ?
C7 C8 C9 C10 -0.29(19) . . . . ?
C15 C16 C11 Zn1 -178.17(9) . . . . ?
C15 C16 C11 C12 0.07(16) . . . . ?
C15 C14 C13 C12 -0.06(17) . . . . ?
C5 C4 C3 C2 2.24(18) . . . . ?
C2 N2 C1 N1 -172.54(10) . . . . ?
C2 N2 C1 C5 4.85(14) . . . . ?
C22 C17 C18 C19 -0.82(17) . . . . ?
C22 C21 C20 C19 -0.3(2) . . . . ?
C24 N5 C25 C26 73.93(14) . . . . ?
C18 C17 C22 C21 0.49(17) . . . . ?
C18 C19 C20 C21 0.0(2) . . . . ?
C28 N4 C23 C24 -161.84(10) . . . . ?
C29 N5 C24 C23 84.34(13) . . . . ?
C29 N5 C25 C26 -165.56(13) . . . . ?
C27 N4 C23 C24 78.64(13) . . . . ?
C25 N5 C24 C23 -155.10(11) . . . . ?
C31 N6 C26 C25 66.55(17) . . . . ?
C30 N6 C26 C25 -172.32(15) . . . . ?
Li1 N1 C6 N3 142.08(10) . . . . ?
Li1 N1 C6 C10 -36.86(13) . . . . ?
Li1 N1 C1 N2 -160.09(10) . . . . ?
Li1 N1 C1 C5 22.48(13) . . . . ?
Li1 N4 C23 C24 -43.94(12) . . . . ?
Li1 N5 C24 C23 -45.45(12) . . . . ?
Li1 N5 C25 C26 -31.84(15) . . . . ?
Li1 N6 C26 C25 -42.67(16) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mu384_reproces
_database_code_depnum_ccdc_archive 'CCDC 2101029'
loop_
_audit_author_name
_audit_author_address
'Marina Uzelac'
;University of Edinburgh
United Kingdom
;
_audit_update_record             
;
2021-08-03 deposited with the CCDC.	2021-09-13 downloaded from the CCDC.
;
_audit_creation_date             2020-11-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H42 Li N3 O3 Zn'
_chemical_formula_sum            'C34 H42 Li N3 O3 Zn'
_chemical_formula_weight         613.01
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Zn1 Li1 N3 O3 C34 H42'
_chemical_oxdiff_usercomment     '120 K colourless cube'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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'

_cell_length_a                   11.3465(5)
_cell_length_b                   15.5769(6)
_cell_length_c                   18.7091(9)
_cell_angle_alpha                90
_cell_angle_beta                 106.863(5)
_cell_angle_gamma                90
_cell_volume                     3164.5(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    17426
_cell_measurement_temperature    120.00(11)
_cell_measurement_theta_max      29.6280
_cell_measurement_theta_min      3.5790
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.813
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85250
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.287
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.323
_exptl_crystal_size_mid          0.237
_exptl_crystal_size_min          0.065
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0605
_diffrn_reflns_av_unetI/netI     0.0433
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.921
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            78720
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.921
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.724
_diffrn_reflns_theta_min         3.343
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.00(11)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0521
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.921
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -91.00 -27.00   1.00   22.50    --  -18.82 164.00 145.00   64
  2  ω    -67.00   7.00   1.00   22.50    --  -18.82 116.00  -2.00   74
  3  ω     -7.00  69.00   1.00   22.50    --   20.54-116.00 -91.00   76
  4  ω     27.00  93.00   1.00   22.50    --   20.54-164.00 120.00   66
  5  ω    -39.00   8.00   1.00   22.50    --  -18.82 -77.00 120.00   47
  6  ω    -91.00 -39.00   1.00   22.50    --  -18.82-178.00 -60.00   52
  7  ω    -88.00   0.00   1.00   22.50    --  -18.82 -37.00 -30.00   88
  8  ω    -38.00  50.00   1.00   22.50    --  -18.82  37.00 150.00   88
  9  ω    -36.00  48.00   1.00   22.50    --  -18.82  57.00 -90.00   84
 10  ω     39.00  93.00   1.00   22.50    --   20.54 178.00 -30.00   54
 11  ω     -6.00  39.00   1.00   22.50    --   20.54  77.00   0.00   45
 12  ω     -6.00  39.00   1.00   22.50    --   20.54  77.00 120.00   45
 13  ω     -6.00  39.00   1.00   22.50    --   20.54  77.00  60.00   45
 14  ω     -6.00  39.00   1.00   22.50    --   20.54  77.00 -60.00   45
 15  ω    -49.00  40.00   1.00   22.50    --   20.54 -37.00 -90.00   89
 16  ω     -9.00  92.00   1.00   22.50    --   20.54  19.00-120.00  101
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0160154000
_diffrn_orient_matrix_UB_12      0.0336837000
_diffrn_orient_matrix_UB_13      0.0266041000
_diffrn_orient_matrix_UB_21      0.0021200000
_diffrn_orient_matrix_UB_22      0.0291805000
_diffrn_orient_matrix_UB_23      -0.0287164000
_diffrn_orient_matrix_UB_31      -0.0632537000
_diffrn_orient_matrix_UB_32      0.0094681000
_diffrn_orient_matrix_UB_33      -0.0060879000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6396
_reflns_number_total             9075
_reflns_odcompleteness_completeness 99.78
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.82
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.537
_refine_diff_density_min         -0.404
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         9075
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0775
_refine_ls_R_factor_gt           0.0440
_refine_ls_restrained_S_all      1.017
_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)+(0.0433P)²+2.2418P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0961
_refine_ls_wR_factor_ref         0.1105
_refine_special_details          'RIGU restraint was applied to atoms C31-C34.'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Rigid body (RIGU) restrains
 C34, C33, C32, C31
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
3.a Secondary CH2 refined with riding coordinates:
 C23(H23A,H23B), C24(H24A,H24B), C25(H25A,H25B), C26(H26A,H26B), C27(H27A,
 H27B), C28(H28A,H28B), C29(H29A,H29B), C30(H30A,H30B), C31(H31A,H31B),
 C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C9(H9), C10(H10), C12(H12),
 C13(H13), C14(H14), C15(H15), C16(H16), C18(H18), C19(H19), C20(H20), C21(H21),
  C22(H22)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.18146(2) 0.20653(2) 0.65412(2) 0.02599(7) Uani 1 1 d . . . . .
O1 O 0.56080(13) 0.42966(10) 0.70883(9) 0.0327(3) Uani 1 1 d . . . . .
N1 N 0.48906(15) 0.22756(11) 0.72496(9) 0.0249(3) Uani 1 1 d . . . . .
C1 C 0.45133(17) 0.16437(12) 0.67319(11) 0.0235(4) Uani 1 1 d . . . . .
Li1 Li 0.6235(3) 0.3127(2) 0.7193(2) 0.0297(7) Uani 1 1 d . . . . .
O2 O 0.69113(13) 0.30521(11) 0.63482(9) 0.0363(4) Uani 1 1 d . . . . .
N2 N 0.33406(15) 0.13525(10) 0.64668(9) 0.0244(3) Uani 1 1 d . . . . .
C2 C 0.3094(2) 0.06914(13) 0.59834(12) 0.0298(4) Uani 1 1 d . . . . .
H2 H 0.228365 0.050157 0.581377 0.036 Uiso 1 1 calc R . . . .
O3 O 0.77426(13) 0.30399(10) 0.80160(9) 0.0362(4) Uani 1 1 d . . . . .
N3 N 0.29875(15) 0.25172(11) 0.75557(9) 0.0254(3) Uani 1 1 d . . . . .
C3 C 0.3950(2) 0.02800(14) 0.57247(13) 0.0353(5) Uani 1 1 d . . . . .
H3 H 0.373509 -0.017480 0.539005 0.042 Uiso 1 1 calc R . . . .
C4 C 0.5165(2) 0.05728(15) 0.59853(13) 0.0363(5) Uani 1 1 d . . . . .
H4 H 0.578070 0.031084 0.582601 0.044 Uiso 1 1 calc R . . . .
C5 C 0.54414(19) 0.12415(14) 0.64721(12) 0.0310(4) Uani 1 1 d . . . . .
H5 H 0.624819 0.143977 0.663836 0.037 Uiso 1 1 calc R . . . .
C6 C 0.42229(18) 0.25785(12) 0.76982(11) 0.0231(4) Uani 1 1 d . . . . .
C7 C 0.2445(2) 0.28512(13) 0.80471(12) 0.0299(4) Uani 1 1 d . . . . .
H7 H 0.159312 0.281130 0.793296 0.036 Uiso 1 1 calc R . . . .
C8 C 0.3066(2) 0.32438(14) 0.87010(12) 0.0317(5) Uani 1 1 d . . . . .
H8 H 0.265213 0.346036 0.902456 0.038 Uiso 1 1 calc R . . . .
C9 C 0.4338(2) 0.33072(14) 0.88642(12) 0.0307(4) Uani 1 1 d . . . . .
H9 H 0.479690 0.356354 0.930636 0.037 Uiso 1 1 calc R . . . .
C10 C 0.49124(19) 0.29898(13) 0.83698(11) 0.0288(4) Uani 1 1 d . . . . .
H10 H 0.576180 0.304319 0.847334 0.035 Uiso 1 1 calc R . . . .
C11 C 0.17803(18) 0.30096(13) 0.58080(12) 0.0284(4) Uani 1 1 d . . . . .
C12 C 0.12836(19) 0.38271(15) 0.58369(14) 0.0377(5) Uani 1 1 d . . . . .
H12 H 0.085518 0.392651 0.618391 0.045 Uiso 1 1 calc R . . . .
C13 C 0.1401(2) 0.44984(16) 0.53707(17) 0.0484(7) Uani 1 1 d . . . . .
H13 H 0.106177 0.503250 0.541449 0.058 Uiso 1 1 calc R . . . .
C14 C 0.2015(2) 0.43727(17) 0.48478(15) 0.0485(7) Uani 1 1 d . . . . .
H14 H 0.209188 0.481872 0.453400 0.058 Uiso 1 1 calc R . . . .
C15 C 0.2516(2) 0.35797(17) 0.47912(13) 0.0429(6) Uani 1 1 d . . . . .
H15 H 0.292741 0.348596 0.443443 0.051 Uiso 1 1 calc R . . . .
C16 C 0.2407(2) 0.29187(14) 0.52683(12) 0.0314(4) Uani 1 1 d . . . . .
H16 H 0.276791 0.239193 0.522698 0.038 Uiso 1 1 calc R . . . .
C17 C 0.06020(18) 0.12518(13) 0.67755(12) 0.0295(4) Uani 1 1 d . . . . .
C18 C 0.06893(19) 0.09964(14) 0.75041(13) 0.0328(5) Uani 1 1 d . . . . .
H18 H 0.133467 0.121010 0.789184 0.039 Uiso 1 1 calc R . . . .
C19 C -0.0146(2) 0.04354(15) 0.76782(15) 0.0408(6) Uani 1 1 d . . . . .
H19 H -0.005373 0.028670 0.817296 0.049 Uiso 1 1 calc R . . . .
C20 C -0.1107(2) 0.01024(16) 0.71184(17) 0.0463(6) Uani 1 1 d . . . . .
H20 H -0.167618 -0.026292 0.723147 0.056 Uiso 1 1 calc R . . . .
C21 C -0.1214(2) 0.03170(16) 0.63895(16) 0.0457(6) Uani 1 1 d . . . . .
H21 H -0.184734 0.008450 0.600491 0.055 Uiso 1 1 calc R . . . .
C22 C -0.0377(2) 0.08819(15) 0.62259(14) 0.0378(5) Uani 1 1 d . . . . .
H22 H -0.047166 0.101967 0.572863 0.045 Uiso 1 1 calc R . . . .
C23 C 0.4327(2) 0.45264(15) 0.69056(15) 0.0408(6) Uani 1 1 d . . . . .
H23A H 0.405746 0.453500 0.735248 0.049 Uiso 1 1 calc R . . . .
H23B H 0.382782 0.411519 0.655767 0.049 Uiso 1 1 calc R . . . .
C24 C 0.4205(2) 0.54102(15) 0.65558(13) 0.0386(5) Uani 1 1 d . . . . .
H24A H 0.419842 0.585230 0.691965 0.046 Uiso 1 1 calc R . . . .
H24B H 0.346027 0.545529 0.614127 0.046 Uiso 1 1 calc R . . . .
C25 C 0.5344(3) 0.54798(16) 0.62900(15) 0.0478(6) Uani 1 1 d . . . . .
H25A H 0.521325 0.521627 0.580347 0.057 Uiso 1 1 calc R . . . .
H25B H 0.558851 0.607346 0.626704 0.057 Uiso 1 1 calc R . . . .
C26 C 0.6282(2) 0.49915(15) 0.68867(14) 0.0394(5) Uani 1 1 d . . . . .
H26A H 0.693369 0.477443 0.669634 0.047 Uiso 1 1 calc R . . . .
H26B H 0.664283 0.535630 0.731442 0.047 Uiso 1 1 calc R . . . .
C27 C 0.6175(2) 0.30748(18) 0.55819(13) 0.0423(6) Uani 1 1 d . . . . .
H27A H 0.594170 0.365847 0.542116 0.051 Uiso 1 1 calc R . . . .
H27B H 0.543640 0.273046 0.550619 0.051 Uiso 1 1 calc R . . . .
C28 C 0.7024(3) 0.2698(2) 0.51667(16) 0.0575(8) Uani 1 1 d . . . . .
H28A H 0.699538 0.207519 0.516834 0.069 Uiso 1 1 calc R . . . .
H28B H 0.680019 0.289801 0.465398 0.069 Uiso 1 1 calc R . . . .
C29 C 0.8256(2) 0.30134(18) 0.55901(15) 0.0482(6) Uani 1 1 d . . . . .
H29A H 0.840240 0.358671 0.543203 0.058 Uiso 1 1 calc R . . . .
H29B H 0.889903 0.263282 0.553248 0.058 Uiso 1 1 calc R . . . .
C30 C 0.8191(2) 0.3013(2) 0.63808(15) 0.0485(7) Uani 1 1 d . . . . .
H30A H 0.856318 0.249464 0.663608 0.058 Uiso 1 1 calc R . . . .
H30B H 0.862790 0.350462 0.664974 0.058 Uiso 1 1 calc R . . . .
C31 C 0.8531(3) 0.3717(2) 0.84001(18) 0.0622(8) Uani 1 1 d . U . . .
H31A H 0.805621 0.415200 0.856511 0.075 Uiso 1 1 calc R . . A .
H31B H 0.895241 0.398393 0.807494 0.075 Uiso 1 1 calc R . . A .
C32 C 0.9414(3) 0.3317(2) 0.90391(18) 0.0774(11) Uani 1 1 d . U . B 1
H32A H 0.915840 0.339714 0.948639 0.093 Uiso 1 1 calc R . . B 1
H32B H 1.022151 0.357357 0.912025 0.093 Uiso 1 1 calc R . . B 1
C33 C 0.9458(2) 0.2392(2) 0.88708(15) 0.0529(7) Uani 1 1 d . U . . .
H33A H 0.955173 0.204814 0.931582 0.064 Uiso 1 1 calc R . . B .
H33B H 1.013365 0.226798 0.866663 0.064 Uiso 1 1 calc R . . B .
C34 C 0.8250(2) 0.22242(16) 0.83091(15) 0.0438(6) Uani 1 1 d . U . . .
H34A H 0.836119 0.186372 0.791083 0.053 Uiso 1 1 calc R . . . .
H34B H 0.770038 0.193322 0.854147 0.053 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 N2 2.0952(16) . ?
Zn1 N3 2.0985(17) . ?
Zn1 C11 2.004(2) . ?
Zn1 C17 2.010(2) . ?
O1 Li1 1.945(4) . ?
O1 C23 1.439(3) . ?
O1 C26 1.437(3) . ?
N1 C1 1.360(3) . ?
N1 Li1 2.047(4) . ?
N1 C6 1.367(2) . ?
C1 N2 1.356(2) . ?
C1 C5 1.426(3) . ?
Li1 O2 1.951(4) . ?
Li1 O3 1.946(4) . ?
O2 C27 1.435(3) . ?
O2 C30 1.437(3) . ?
N2 C2 1.345(3) . ?
C2 C3 1.364(3) . ?
O3 C31 1.434(3) . ?
O3 C34 1.436(3) . ?
N3 C6 1.352(2) . ?
N3 C7 1.350(2) . ?
C3 C4 1.398(3) . ?
C4 C5 1.359(3) . ?
C6 C10 1.425(3) . ?
C7 C8 1.366(3) . ?
C8 C9 1.390(3) . ?
C9 C10 1.369(3) . ?
C11 C12 1.400(3) . ?
C11 C16 1.401(3) . ?
C12 C13 1.393(4) . ?
C13 C14 1.370(4) . ?
C14 C15 1.377(4) . ?
C15 C16 1.391(3) . ?
C17 C18 1.396(3) . ?
C17 C22 1.400(3) . ?
C18 C19 1.396(3) . ?
C19 C20 1.375(4) . ?
C20 C21 1.375(4) . ?
C21 C22 1.393(3) . ?
C23 C24 1.513(3) . ?
C24 C25 1.517(4) . ?
C25 C26 1.506(4) . ?
C27 C28 1.520(4) . ?
C28 C29 1.477(4) . ?
C29 C30 1.503(4) . ?
C31 C32 1.458(4) . ?
C32 C33 1.478(5) . ?
C33 C34 1.489(3) . ?

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
N2 Zn1 N3 85.32(6) . . ?
C11 Zn1 N2 101.29(7) . . ?
C11 Zn1 N3 104.72(7) . . ?
C11 Zn1 C17 137.17(8) . . ?
C17 Zn1 N2 108.16(7) . . ?
C17 Zn1 N3 107.99(8) . . ?
C23 O1 Li1 124.87(17) . . ?
C26 O1 Li1 121.67(16) . . ?
C26 O1 C23 109.15(17) . . ?
C1 N1 Li1 121.17(16) . . ?
C1 N1 C6 124.81(17) . . ?
C6 N1 Li1 111.21(16) . . ?
N1 C1 C5 116.71(18) . . ?
N2 C1 N1 125.12(17) . . ?
N2 C1 C5 118.13(18) . . ?
O1 Li1 N1 110.86(17) . . ?
O1 Li1 O2 101.11(18) . . ?
O1 Li1 O3 110.92(19) . . ?
O2 Li1 N1 118.50(19) . . ?
O3 Li1 N1 114.27(19) . . ?
O3 Li1 O2 100.06(17) . . ?
C27 O2 Li1 123.78(17) . . ?
C27 O2 C30 109.39(17) . . ?
C30 O2 Li1 126.75(18) . . ?
C1 N2 Zn1 122.72(13) . . ?
C2 N2 Zn1 115.84(13) . . ?
C2 N2 C1 119.49(17) . . ?
N2 C2 C3 124.6(2) . . ?
C31 O3 Li1 128.50(19) . . ?
C31 O3 C34 109.67(19) . . ?
C34 O3 Li1 121.79(17) . . ?
C6 N3 Zn1 123.45(13) . . ?
C7 N3 Zn1 116.78(14) . . ?
C7 N3 C6 119.31(18) . . ?
C2 C3 C4 117.0(2) . . ?
C5 C4 C3 119.8(2) . . ?
C4 C5 C1 121.0(2) . . ?
N1 C6 C10 115.85(17) . . ?
N3 C6 N1 125.58(18) . . ?
N3 C6 C10 118.57(18) . . ?
N3 C7 C8 124.4(2) . . ?
C7 C8 C9 117.43(19) . . ?
C10 C9 C8 119.58(19) . . ?
C9 C10 C6 120.73(19) . . ?
C12 C11 Zn1 124.71(17) . . ?
C12 C11 C16 114.5(2) . . ?
C16 C11 Zn1 120.40(16) . . ?
C13 C12 C11 123.1(2) . . ?
C14 C13 C12 120.0(2) . . ?
C13 C14 C15 119.4(2) . . ?
C14 C15 C16 119.9(2) . . ?
C15 C16 C11 123.1(2) . . ?
C18 C17 Zn1 122.24(16) . . ?
C18 C17 C22 114.6(2) . . ?
C22 C17 Zn1 123.12(17) . . ?
C17 C18 C19 123.1(2) . . ?
C20 C19 C18 120.0(2) . . ?
C21 C20 C19 119.1(2) . . ?
C20 C21 C22 120.1(2) . . ?
C21 C22 C17 123.0(2) . . ?
O1 C23 C24 106.74(18) . . ?
C23 C24 C25 103.15(19) . . ?
C26 C25 C24 101.9(2) . . ?
O1 C26 C25 105.04(19) . . ?
O2 C27 C28 103.26(19) . . ?
C29 C28 C27 103.8(2) . . ?
C28 C29 C30 102.6(2) . . ?
O2 C30 C29 107.2(2) . . ?
O3 C31 C32 106.1(3) . . ?
C31 C32 C33 107.4(2) . . ?
C32 C33 C34 103.9(2) . . ?
O3 C34 C33 107.4(2) . . ?

# end Validation Reply Form
_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 1.304
_oxdiff_exptl_absorpt_empirical_full_min 0.811
# start Validation Reply Form
_vrf_PLAT910_mu384_reproces      
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min). 13 Note
RESPONSE: Reduction of beam stop mask did not yield significant improvement.
Most of those missing strong reflections appeared to be very strong and were
treated as overflows.
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mu506_reprocess
_database_code_depnum_ccdc_archive 'CCDC 2101031'
loop_
_audit_author_name
_audit_author_address
'Marina Uzelac'
;University of Edinburgh
United Kingdom
;
_audit_update_record             
;
2021-08-03 deposited with the CCDC.	2021-09-13 downloaded from the CCDC.
;
_audit_creation_date             2021-02-24
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H21 N3 Zn'
_chemical_formula_sum            'C23 H21 N3 Zn'
_chemical_formula_weight         404.80
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C23 H21 N3 Zn'
_chemical_oxdiff_usercomment     '120 K'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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'

_cell_length_a                   9.8368(2)
_cell_length_b                   14.6402(2)
_cell_length_c                   14.2478(2)
_cell_angle_alpha                90
_cell_angle_beta                 105.724(2)
_cell_angle_gamma                90
_cell_volume                     1975.08(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    17179
_cell_measurement_temperature    120.01(13)
_cell_measurement_theta_max      29.0610
_cell_measurement_theta_min      3.9980
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.255
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86852
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             840
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method 
'The material was recrystallised by slow cooling of boiling 1,2-difluorobenzene solution to room temperature.'
_exptl_crystal_size_max          0.352
_exptl_crystal_size_mid          0.258
_exptl_crystal_size_min          0.099
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_av_unetI/netI     0.0223
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.907
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            43196
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.907
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.415
_diffrn_reflns_theta_min         3.281
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.01(13)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0521
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.907
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -35.00  54.00   1.00   20.00    --  -15.82  36.00  50.00   89
  2  ω    -85.00   4.00   1.00   20.00    --  -15.82 -36.00-106.00   89
  3  ω     -2.00  87.00   1.00   20.00    --   17.54  36.00  50.00   89
  4  ω    -52.00  37.00   1.00   20.00    --   17.54 -36.00-106.00   89
  5  ω    -39.00  11.00   1.00   20.00    --  -15.82 -77.00 120.00   50
  6  ω     -9.00  39.00   1.00   20.00    --   17.54  77.00 -60.00   48
  7  ω    -20.00  56.00   1.00   20.00    --   17.54 -99.00-120.00   76
  8  ω    -20.00  56.00   1.00   20.00    --   17.54 -99.00  60.00   76
  9  ω      1.00  85.00   1.00   20.00    --   17.54  57.00 -30.00   84
 10  ω     39.00  90.00   1.00   20.00    --   17.54 178.00-150.00   51
 11  ω    -39.00  11.00   1.00   20.00    --  -15.82 -77.00-180.00   50
 12  ω    -39.00  11.00   1.00   20.00    --  -15.82 -77.00  60.00   50
 13  ω    -20.00  56.00   1.00   20.00    --   17.54 -99.00 -30.00   76
 14  ω    -20.00   7.00   1.00   20.00    --   17.54 -99.00 150.00   27
 15  ω     -9.00  39.00   1.00   20.00    --   17.54  77.00 120.00   48
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0329427000
_diffrn_orient_matrix_UB_12      -0.0195921000
_diffrn_orient_matrix_UB_13      0.0460855000
_diffrn_orient_matrix_UB_21      0.0672531000
_diffrn_orient_matrix_UB_22      0.0105935000
_diffrn_orient_matrix_UB_23      -0.0064297000
_diffrn_orient_matrix_UB_31      -0.0015514000
_diffrn_orient_matrix_UB_32      0.0430259000
_diffrn_orient_matrix_UB_33      0.0225901000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4287
_reflns_number_total             4951
_reflns_odcompleteness_completeness 99.69
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.366
_refine_diff_density_min         -0.296
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         4951
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0397
_refine_ls_R_factor_gt           0.0312
_refine_ls_restrained_S_all      1.083
_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)+(0.0131P)²+2.6340P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0669
_refine_ls_wR_factor_ref         0.0698
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C22(H22), C8(H8), C12(H12), C21(H21), C19(H19), C6(H6), C17(H17), C2(H2),
 C9(H9), C20(H20), C14(H14), C11(H11), C10(H10), C16(H16), C15(H15), C3(H3),
 C5(H5), C4(H4)
2.b Idealised Me refined as rotating group:
 C23(H23a,H23b,H23c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.36833(2) 0.72499(2) 0.33521(2) 0.01502(6) Uani 1 1 d . . . . .
N2 N 0.33435(18) 0.62797(10) 0.22235(11) 0.0194(3) Uani 1 1 d . . . . .
N3 N 0.27276(16) 0.62150(10) 0.40114(10) 0.0144(3) Uani 1 1 d . . . . .
N1 N 0.37943(17) 0.50402(10) 0.33280(11) 0.0160(3) Uani 1 1 d . . . . .
C7 C 0.23036(19) 0.82735(12) 0.29483(12) 0.0155(3) Uani 1 1 d . . . . .
C22 C 0.19642(19) 0.64875(12) 0.46169(13) 0.0170(4) Uani 1 1 d . . . . .
H22 H 0.167030 0.709324 0.458559 0.020 Uiso 1 1 calc R U . . .
C18 C 0.30907(19) 0.53302(12) 0.40133(12) 0.0148(3) Uani 1 1 d . . . . .
C13 C 0.34405(19) 0.53743(12) 0.23621(13) 0.0165(3) Uani 1 1 d . . . . .
C8 C 0.2755(2) 0.91852(13) 0.30474(13) 0.0183(4) Uani 1 1 d . . . . .
H8 H 0.371639 0.930452 0.327707 0.022 Uiso 1 1 calc R U . . .
C1 C 0.5739(2) 0.73732(12) 0.40197(14) 0.0185(4) Uani 1 1 d . . . . .
C12 C 0.0837(2) 0.81494(14) 0.25969(14) 0.0211(4) Uani 1 1 d . . . . .
H12 H 0.048245 0.755727 0.251032 0.025 Uiso 1 1 calc R U . . .
C23 C 0.4457(2) 0.41331(12) 0.34807(14) 0.0198(4) Uani 1 1 d . . . . .
H23A H 0.495564 0.406096 0.415599 0.030 Uiso 1 1 calc R U . . .
H23B H 0.510729 0.407458 0.308879 0.030 Uiso 1 1 calc R U . . .
H23C H 0.374169 0.367101 0.329701 0.030 Uiso 1 1 calc R U . . .
C21 C 0.1596(2) 0.59228(13) 0.52765(14) 0.0207(4) Uani 1 1 d . . . . .
H21 H 0.107383 0.613630 0.568616 0.025 Uiso 1 1 calc R U . . .
C19 C 0.2773(2) 0.47127(12) 0.46745(13) 0.0197(4) Uani 1 1 d . . . . .
H19 H 0.305621 0.410578 0.468544 0.024 Uiso 1 1 calc R U . . .
C6 C 0.6779(2) 0.71633(13) 0.35460(16) 0.0243(4) Uani 1 1 d . . . . .
H6 H 0.650136 0.692056 0.291973 0.029 Uiso 1 1 calc R U . . .
C17 C 0.2992(3) 0.66013(14) 0.13063(14) 0.0292(5) Uani 1 1 d . . . . .
H17 H 0.289639 0.722944 0.121474 0.035 Uiso 1 1 calc R U . . .
C2 C 0.6243(2) 0.77342(13) 0.49612(15) 0.0233(4) Uani 1 1 d . . . . .
H2 H 0.559273 0.789536 0.530023 0.028 Uiso 1 1 calc R U . . .
C9 C 0.1824(2) 0.99207(13) 0.28168(15) 0.0254(4) Uani 1 1 d . . . . .
H9 H 0.216920 1.051547 0.288642 0.031 Uiso 1 1 calc R U . . .
C20 C 0.2036(2) 0.50177(13) 0.53074(14) 0.0222(4) Uani 1 1 d . . . . .
H20 H 0.183200 0.461742 0.575750 0.027 Uiso 1 1 calc R U . . .
C14 C 0.3215(2) 0.47698(13) 0.15766(14) 0.0238(4) Uani 1 1 d . . . . .
H14 H 0.328540 0.414253 0.168157 0.029 Uiso 1 1 calc R U . . .
C11 C -0.0107(2) 0.88756(16) 0.23732(16) 0.0309(5) Uani 1 1 d . . . . .
H11 H -0.107146 0.876334 0.214882 0.037 Uiso 1 1 calc R U . . .
C10 C 0.0386(2) 0.97643(15) 0.24839(16) 0.0318(5) Uani 1 1 d . . . . .
H10 H -0.024176 1.025177 0.233611 0.038 Uiso 1 1 calc R U . . .
C16 C 0.2767(3) 0.60540(15) 0.04972(15) 0.0371(6) Uani 1 1 d . . . . .
H16 H 0.254141 0.630161 -0.012706 0.045 Uiso 1 1 calc R U . . .
C15 C 0.2888(3) 0.51173(15) 0.06445(15) 0.0347(5) Uani 1 1 d . . . . .
H15 H 0.274876 0.472460 0.011382 0.042 Uiso 1 1 calc R U . . .
C3 C 0.7678(2) 0.78623(14) 0.54121(18) 0.0324(5) Uani 1 1 d . . . . .
H3 H 0.796993 0.808709 0.604550 0.039 Uiso 1 1 calc R U . . .
C5 C 0.8219(2) 0.73066(15) 0.39838(19) 0.0333(5) Uani 1 1 d . . . . .
H5 H 0.887719 0.716668 0.364466 0.040 Uiso 1 1 calc R U . . .
C4 C 0.8661(2) 0.76538(15) 0.4914(2) 0.0397(6) Uani 1 1 d . . . . .
H4 H 0.961795 0.774759 0.520525 0.048 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 N2 2.1032(15) . ?
Zn1 N3 2.1309(15) . ?
Zn1 C7 1.9988(18) . ?
Zn1 C1 1.9964(19) . ?
N2 C13 1.340(2) . ?
N2 C17 1.343(2) . ?
N3 C22 1.349(2) . ?
N3 C18 1.343(2) . ?
N1 C18 1.407(2) . ?
N1 C13 1.412(2) . ?
N1 C23 1.469(2) . ?
C7 C8 1.402(3) . ?
C7 C12 1.405(3) . ?
C22 H22 0.9300 . ?
C22 C21 1.372(3) . ?
C18 C19 1.401(2) . ?
C13 C14 1.397(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.393(3) . ?
C1 C6 1.403(3) . ?
C1 C2 1.401(3) . ?
C12 H12 0.9300 . ?
C12 C11 1.390(3) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C21 H21 0.9300 . ?
C21 C20 1.391(3) . ?
C19 H19 0.9300 . ?
C19 C20 1.376(3) . ?
C6 H6 0.9300 . ?
C6 C5 1.400(3) . ?
C17 H17 0.9300 . ?
C17 C16 1.372(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.396(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.384(3) . ?
C20 H20 0.9300 . ?
C14 H14 0.9300 . ?
C14 C15 1.376(3) . ?
C11 H11 0.9300 . ?
C11 C10 1.383(3) . ?
C10 H10 0.9300 . ?
C16 H16 0.9300 . ?
C16 C15 1.387(3) . ?
C15 H15 0.9300 . ?
C3 H3 0.9300 . ?
C3 C4 1.381(3) . ?
C5 H5 0.9300 . ?
C5 C4 1.375(4) . ?
C4 H4 0.9300 . ?

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
N2 Zn1 N3 81.90(6) . . ?
C7 Zn1 N2 109.35(7) . . ?
C7 Zn1 N3 108.28(6) . . ?
C1 Zn1 N2 110.85(7) . . ?
C1 Zn1 N3 111.43(7) . . ?
C1 Zn1 C7 126.20(7) . . ?
C13 N2 Zn1 124.42(12) . . ?
C13 N2 C17 118.65(16) . . ?
C17 N2 Zn1 116.92(13) . . ?
C22 N3 Zn1 117.40(12) . . ?
C18 N3 Zn1 122.52(12) . . ?
C18 N3 C22 118.55(15) . . ?
C18 N1 C13 122.28(15) . . ?
C18 N1 C23 116.88(14) . . ?
C13 N1 C23 116.07(14) . . ?
C8 C7 Zn1 120.88(14) . . ?
C8 C7 C12 115.18(17) . . ?
C12 C7 Zn1 123.87(14) . . ?
N3 C22 H22 118.1 . . ?
N3 C22 C21 123.77(17) . . ?
C21 C22 H22 118.1 . . ?
N3 C18 N1 118.05(15) . . ?
N3 C18 C19 121.07(16) . . ?
C19 C18 N1 120.88(16) . . ?
N2 C13 N1 118.37(16) . . ?
N2 C13 C14 121.29(17) . . ?
C14 C13 N1 120.34(16) . . ?
C7 C8 H8 118.6 . . ?
C9 C8 C7 122.85(18) . . ?
C9 C8 H8 118.6 . . ?
C6 C1 Zn1 121.81(15) . . ?
C2 C1 Zn1 122.65(14) . . ?
C2 C1 C6 115.39(18) . . ?
C7 C12 H12 118.7 . . ?
C11 C12 C7 122.70(19) . . ?
C11 C12 H12 118.6 . . ?
N1 C23 H23A 109.5 . . ?
N1 C23 H23B 109.5 . . ?
N1 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C21 H21 121.4 . . ?
C22 C21 C20 117.26(17) . . ?
C20 C21 H21 121.4 . . ?
C18 C19 H19 120.5 . . ?
C20 C19 C18 118.99(17) . . ?
C20 C19 H19 120.5 . . ?
C1 C6 H6 118.9 . . ?
C5 C6 C1 122.3(2) . . ?
C5 C6 H6 118.9 . . ?
N2 C17 H17 118.2 . . ?
N2 C17 C16 123.59(19) . . ?
C16 C17 H17 118.2 . . ?
C1 C2 H2 118.6 . . ?
C3 C2 C1 122.80(19) . . ?
C3 C2 H2 118.6 . . ?
C8 C9 H9 120.1 . . ?
C10 C9 C8 119.86(19) . . ?
C10 C9 H9 120.1 . . ?
C21 C20 H20 119.9 . . ?
C19 C20 C21 120.22(17) . . ?
C19 C20 H20 119.9 . . ?
C13 C14 H14 120.5 . . ?
C15 C14 C13 118.94(18) . . ?
C15 C14 H14 120.5 . . ?
C12 C11 H11 120.0 . . ?
C10 C11 C12 120.1(2) . . ?
C10 C11 H11 120.0 . . ?
C9 C10 C11 119.30(19) . . ?
C9 C10 H10 120.3 . . ?
C11 C10 H10 120.3 . . ?
C17 C16 H16 121.2 . . ?
C17 C16 C15 117.55(19) . . ?
C15 C16 H16 121.2 . . ?
C14 C15 C16 119.95(19) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C2 C3 H3 120.1 . . ?
C4 C3 C2 119.7(2) . . ?
C4 C3 H3 120.1 . . ?
C6 C5 H5 119.9 . . ?
C4 C5 C6 120.2(2) . . ?
C4 C5 H5 119.9 . . ?
C3 C4 H4 120.2 . . ?
C5 C4 C3 119.6(2) . . ?
C5 C4 H4 120.2 . . ?

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 N2 C13 N1 0.0(2) . . . . ?
Zn1 N2 C13 C14 -179.28(14) . . . . ?
Zn1 N2 C17 C16 178.6(2) . . . . ?
Zn1 N3 C22 C21 -162.67(15) . . . . ?
Zn1 N3 C18 N1 -19.2(2) . . . . ?
Zn1 N3 C18 C19 161.14(14) . . . . ?
Zn1 C7 C8 C9 -177.04(14) . . . . ?
Zn1 C7 C12 C11 176.24(15) . . . . ?
Zn1 C1 C6 C5 175.51(15) . . . . ?
Zn1 C1 C2 C3 -176.82(15) . . . . ?
N2 C13 C14 C15 0.0(3) . . . . ?
N2 C17 C16 C15 1.2(4) . . . . ?
N3 C22 C21 C20 -0.5(3) . . . . ?
N3 C18 C19 C20 2.2(3) . . . . ?
N1 C18 C19 C20 -177.54(17) . . . . ?
N1 C13 C14 C15 -179.2(2) . . . . ?
C7 C8 C9 C10 0.7(3) . . . . ?
C7 C12 C11 C10 0.7(3) . . . . ?
C22 N3 C18 N1 175.31(16) . . . . ?
C22 N3 C18 C19 -4.4(3) . . . . ?
C22 C21 C20 C19 -1.9(3) . . . . ?
C18 N3 C22 C21 3.6(3) . . . . ?
C18 N1 C13 N2 49.9(2) . . . . ?
C18 N1 C13 C14 -130.80(19) . . . . ?
C18 C19 C20 C21 1.1(3) . . . . ?
C13 N2 C17 C16 -2.1(3) . . . . ?
C13 N1 C18 N3 -38.7(2) . . . . ?
C13 N1 C18 C19 140.99(18) . . . . ?
C13 C14 C15 C16 -0.9(4) . . . . ?
C8 C7 C12 C11 -0.7(3) . . . . ?
C8 C9 C10 C11 -0.8(3) . . . . ?
C1 C6 C5 C4 0.8(3) . . . . ?
C1 C2 C3 C4 1.9(3) . . . . ?
C12 C7 C8 C9 0.0(3) . . . . ?
C12 C11 C10 C9 0.1(3) . . . . ?
C23 N1 C18 N3 166.72(16) . . . . ?
C23 N1 C18 C19 -13.6(3) . . . . ?
C23 N1 C13 N2 -155.32(17) . . . . ?
C23 N1 C13 C14 24.0(3) . . . . ?
C6 C1 C2 C3 -1.2(3) . . . . ?
C6 C5 C4 C3 -0.2(3) . . . . ?
C17 N2 C13 N1 -179.28(18) . . . . ?
C17 N2 C13 C14 1.4(3) . . . . ?
C17 C16 C15 C14 0.4(4) . . . . ?
C2 C1 C6 C5 -0.1(3) . . . . ?
C2 C3 C4 C5 -1.1(3) . . . . ?

_olex2_exptl_crystal_mounting_method 
'The crystal was mountedon a MITIGEN holder in oil.'
_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 1.215
_oxdiff_exptl_absorpt_empirical_full_min 0.906
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mu494_reprocess
_database_code_depnum_ccdc_archive 'CCDC 2101030'
loop_
_audit_author_name
_audit_author_address
'Marina Uzelac'
;University of Edinburgh
United Kingdom
;
_audit_update_record             
;
2021-08-03 deposited with the CCDC.	2021-09-13 downloaded from the CCDC.
;
_audit_creation_date             2021-06-28
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'0.95(C48 H39 N9 Zn3), 2(C3 D3), C5.395 H1.946 D3 N0.449 Zn0.15'
_chemical_formula_sum            'C57 H39 D9 N9 Zn3'
_chemical_formula_weight         1064.21
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Zn3 N9 C54 D6 H39'
_chemical_oxdiff_usercomment     '@120 K'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
D D 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 1 2/c 1'
_space_group_name_Hall           '-P 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'

_cell_length_a                   20.7441(4)
_cell_length_b                   14.2785(2)
_cell_length_c                   17.5264(3)
_cell_angle_alpha                90
_cell_angle_beta                 106.317(2)
_cell_angle_gamma                90
_cell_volume                     4982.13(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    27648
_cell_measurement_temperature    120.00(13)
_cell_measurement_theta_max      28.9520
_cell_measurement_theta_min      3.6820
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.481
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.97831
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.419
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2172
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-26 -8 -1 0.0775
13 6 -23 0.1399
-7 0 -21 0.1420
6 16 -14 0.1255
4 -17 -13 0.0933
28 -4 -3 0.0610
12 17 6 0.0688
3 -2 23 0.1371
-20 12 14 0.0902
-11 18 -4 0.0938
0 -18 10 0.1272

_exptl_crystal_size_max          0.324
_exptl_crystal_size_mid          0.201
_exptl_crystal_size_min          0.162
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-25.9792 -7.9929 -1.0131 0.2312 0.9870 -0.1070
12.9920 5.9989 -22.9854 -0.0313 -0.1488 0.9834
-6.9925 0.0039 -20.9964 0.1181 0.5669 0.7963
5.9915 15.9946 -13.9919 -0.6170 -0.1163 0.7484
4.0058 -16.9919 -12.9939 0.9307 0.1866 0.2968
27.9832 -4.0020 -2.9848 0.3813 -0.9056 0.1157
11.9844 16.9906 6.0044 -0.7810 -0.6404 0.0013
2.9957 -2.0028 22.9937 -0.0625 -0.4422 -0.9053
-19.9932 11.9961 13.9853 -0.7971 0.3966 -0.4258
-10.9992 17.9949 -4.0039 -0.8906 0.3115 0.3579
0.0058 -17.9941 9.9963 0.7786 -0.0177 -0.6085

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0515
_diffrn_reflns_av_unetI/netI     0.0385
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.908
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            107408
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.908
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.429
_diffrn_reflns_theta_min         3.334
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.00(13)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0521
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.908
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -79.00 -12.00   1.00   15.00    --  -15.66 142.00 -52.00   67
  2  ω    -71.00  -3.00   1.00   15.00    --  -15.66 128.00 137.00   68
  3  ω      3.00  73.00   1.00   15.00    --   17.38-128.00  62.00   70
  4  ω     12.00  80.00   1.00   15.00    --   17.38-142.00-108.00   68
  5  ω    -87.00  14.00   1.00   15.00    --  -15.66 -19.00  90.00  101
  6  ω    -45.00  56.00   1.00   15.00    --  -15.66  19.00 -90.00  101
  7  ω    -83.00   1.00   1.00   15.00    --  -15.66 -57.00 120.00   84
  8  ω    -45.00  56.00   1.00   15.00    --  -15.66  19.00 -60.00  101
  9  ω    -85.00  -7.00   1.00   15.00    --  -15.66 -37.00 -60.00   78
 10  ω    -39.00  11.00   1.00   15.00    --  -15.66 -77.00 -90.00   50
 11  ω     39.00  89.00   1.00   15.00    --   17.38 178.00 -30.00   50
 12  ω     -9.00  37.00   1.00   15.00    --   17.38  77.00  90.00   46
 13  ω      1.00  85.00   1.00   15.00    --   17.38  57.00  60.00   84
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0060165000
_diffrn_orient_matrix_UB_12      -0.0475125000
_diffrn_orient_matrix_UB_13      -0.0076391000
_diffrn_orient_matrix_UB_21      -0.0350750000
_diffrn_orient_matrix_UB_22      -0.0075360000
_diffrn_orient_matrix_UB_23      -0.0153199000
_diffrn_orient_matrix_UB_31      0.0018017000
_diffrn_orient_matrix_UB_32      0.0124177000
_diffrn_orient_matrix_UB_33      -0.0385241000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9939
_reflns_number_total             12534
_reflns_odcompleteness_completeness 99.71
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.609
_refine_diff_density_min         -0.414
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     699
_refine_ls_number_reflns         12534
_refine_ls_number_restraints     183
_refine_ls_R_factor_all          0.0586
_refine_ls_R_factor_gt           0.0395
_refine_ls_restrained_S_all      1.071
_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)+(0.0304P)²+5.6599P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0814
_refine_ls_wR_factor_ref         0.0879
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 Zn3-N7 \\sim Zn3A-N7A
 with sigma of 0.02
 Zn3-N6 \\sim Zn3A-N6A
 with sigma of 0.02
 Zn3-N5 \\sim Zn3A-N5A
 with sigma of 0.02
 Zn3-C33 \\sim Zn3A-C33A
 with sigma of 0.02
 C35-C37 \\sim C35A-C37A
 with sigma of 0.04
 N2-N3 \\sim N2A-N3A
 with sigma of 0.04
 Zn1-N1 \\sim Zn1A-N1A
 with sigma of 0.02
 Zn1-N8 \\sim Zn1A-N8A
 with sigma of 0.02
 Zn1-N9 \\sim Zn1A-N9A
 with sigma of 0.02
 Zn1-C1 \\sim Zn1A-C1A
 with sigma of 0.02
 Zn2-N4 \\sim Zn2A-N4A
 with sigma of 0.02
 Zn2-N2 \\sim Zn2A-N2A
 with sigma of 0.02
 Zn2-N3 \\sim Zn2A-N3A
 with sigma of 0.02
 Zn2-C17 \\sim Zn2A-C17A
 with sigma of 0.02
 C34-C36 \\sim C34A-C36A
 with sigma of 0.04
 N1-C12 \\sim N1A-C12A
 with sigma of 0.02
 C43-C41 \\sim C43A-C41A
 with sigma of 0.04
 N1-C7 \\sim N1A-C7A
 with sigma of 0.02
 N4-N5 \\sim N4A-N5A
 with sigma of 0.04
 N7-C44 \\sim N7A-C44A
 with sigma of 0.02
 N7-C39 \\sim N7A-C39A
 with sigma of 0.02
 N8-C40 \\sim N8A-C40A
 with sigma of 0.04
 N3-C17 \\sim N3A-C17A
 with sigma of 0.04
 N6-N5 \\sim N6A-N5A
 with sigma of 0.04
 N9-C1 \\sim N9A-C1A
 with sigma of 0.04
 N4-C23 \\sim N4A-C23A
 with sigma of 0.02
 N5-C33 \\sim N5A-C33A
 with sigma of 0.04
 N4-C28 \\sim N4A-C28A
 with sigma of 0.02
 C12-C7 \\sim C12A-C7A
 with sigma of 0.04
 C23-C27 \\sim C23A-C27A
 with sigma of 0.04
 C44-C48 \\sim C44A-C48A
 with sigma of 0.04
 C17-C19 \\sim C17A-C19A
 with sigma of 0.04
 N2-C7 \\sim N2A-C7A
 with sigma of 0.02
 C33-C35 \\sim C33A-C35A
 with sigma of 0.04
 N2-C11 \\sim N2A-C11A
 with sigma of 0.02
 C39-C41 \\sim C39A-C41A
 with sigma of 0.04
 N8-C39 \\sim N8A-C39A
 with sigma of 0.02
 N8-C43 \\sim N8A-C43A
 with sigma of 0.02
 N3-C12 \\sim N3A-C12A
 with sigma of 0.02
 N3-C16 \\sim N3A-C16A
 with sigma of 0.02
 N6-C32 \\sim N6A-C32A
 with sigma of 0.02
 N6-C28 \\sim N6A-C28A
 with sigma of 0.02
 N9-C44 \\sim N9A-C44A
 with sigma of 0.02
 N9-C48 \\sim N9A-C48A
 with sigma of 0.02
 N4-N3 \\sim N4A-N3A
 with sigma of 0.04
 N4-C29 \\sim N4A-C29A
 with sigma of 0.04
 N5-C23 \\sim N5A-C23A
 with sigma of 0.02
 N5-C27 \\sim N5A-C27A
 with sigma of 0.02
 N2-C10 \\sim N2A-C10A
 with sigma of 0.04
 N8-N9 \\sim N8A-N9A
 with sigma of 0.04
 C12-C13 \\sim C12A-C13A
 with sigma of 0.02
 C23-C24 \\sim C23A-C24A
 with sigma of 0.02
 N3-C13 \\sim N3A-C13A
 with sigma of 0.04
 N6-C31 \\sim N6A-C31A
 with sigma of 0.04
 C44-C45 \\sim C44A-C45A
 with sigma of 0.02
 N9-C47 \\sim N9A-C47A
 with sigma of 0.04
 N5-C26 \\sim N5A-C26A
 with sigma of 0.04
 C32-C31 \\sim C32A-C31A
 with sigma of 0.02
 C7-C8 \\sim C7A-C8A
 with sigma of 0.02
 C12-C16 \\sim C12A-C16A
 with sigma of 0.04
 C17-C18 \\sim C17A-C18A
 with sigma of 0.02
 C17-C22 \\sim C17A-C22A
 with sigma of 0.02
 C32-C28 \\sim C32A-C28A
 with sigma of 0.04
 C7-C11 \\sim C7A-C11A
 with sigma of 0.04
 C33-C34 \\sim C33A-C34A
 with sigma of 0.02
 C33-C38 \\sim C33A-C38A
 with sigma of 0.02
 C11-C10 \\sim C11A-C10A
 with sigma of 0.02
 C39-C40 \\sim C39A-C40A
 with sigma of 0.02
 C1-C3 \\sim C1A-C3A
 with sigma of 0.04
 C1-C2 \\sim C1A-C2A
 with sigma of 0.02
 C1-C6 \\sim C1A-C6A
 with sigma of 0.02
 C2-C4 \\sim C2A-C4A
 with sigma of 0.04
 C28-C30 \\sim C28A-C30A
 with sigma of 0.04
 C10-C8 \\sim C10A-C8A
 with sigma of 0.04
 C2-C3 \\sim C2A-C3A
 with sigma of 0.02
 C28-C29 \\sim C28A-C29A
 with sigma of 0.02
 C27-C26 \\sim C27A-C26A
 with sigma of 0.02
 C18-C20 \\sim C18A-C20A
 with sigma of 0.04
 C10-C9 \\sim C10A-C9A
 with sigma of 0.02
 C31-C30 \\sim C31A-C30A
 with sigma of 0.02
 C38-C36 \\sim C38A-C36A
 with sigma of 0.04
 C29-C30 \\sim C29A-C30A
 with sigma of 0.02
 C24-C25 \\sim C24A-C25A
 with sigma of 0.02
 C22-C20 \\sim C22A-C20A
 with sigma of 0.04
 C34-C35 \\sim C34A-C35A
 with sigma of 0.02
 C19-C21 \\sim C19A-C21A
 with sigma of 0.04
 C26-C25 \\sim C26A-C25A
 with sigma of 0.02
 C15-C14 \\sim C15A-C14A
 with sigma of 0.02
 C15-C16 \\sim C15A-C16A
 with sigma of 0.02
 C14-C13 \\sim C14A-C13A
 with sigma of 0.02
 N4-N2 \\sim N4A-N2A
 with sigma of 0.04
 C9-C8 \\sim C9A-C8A
 with sigma of 0.02
 N4-N6 \\sim N4A-N6A
 with sigma of 0.04
 N4-C17 \\sim N4A-C17A
 with sigma of 0.04
 N4-C24 \\sim N4A-C24A
 with sigma of 0.04
 C40-C41 \\sim C40A-C41A
 with sigma of 0.02
 C18-C19 \\sim C18A-C19A
 with sigma of 0.02
 N2-C17 \\sim N2A-C17A
 with sigma of 0.04
 N2-C8 \\sim N2A-C8A
 with sigma of 0.04
 C48-C47 \\sim C48A-C47A
 with sigma of 0.02
 C45-C46 \\sim C45A-C46A
 with sigma of 0.02
 N8-C1 \\sim N8A-C1A
 with sigma of 0.04
 C38-C37 \\sim C38A-C37A
 with sigma of 0.02
 N8-C42 \\sim N8A-C42A
 with sigma of 0.04
 C43-C42 \\sim C43A-C42A
 with sigma of 0.02
 C3-C4 \\sim C3A-C4A
 with sigma of 0.02
 N3-C15 \\sim N3A-C15A
 with sigma of 0.04
 C42-C41 \\sim C42A-C41A
 with sigma of 0.02
 C35-C36 \\sim C35A-C36A
 with sigma of 0.02
 N6-C33 \\sim N6A-C33A
 with sigma of 0.04
 C22-C21 \\sim C22A-C21A
 with sigma of 0.02
 N6-C29 \\sim N6A-C29A
 with sigma of 0.04
 C6-C5 \\sim C6A-C5A
 with sigma of 0.02
 N9-C45 \\sim N9A-C45A
 with sigma of 0.04
 C37-C36 \\sim C37A-C36A
 with sigma of 0.02
 C46-C47 \\sim C46A-C47A
 with sigma of 0.02
 N5-C24 \\sim N5A-C24A
 with sigma of 0.04
 C19-C20 \\sim C19A-C20A
 with sigma of 0.02
 C20-C21 \\sim C20A-C21A
 with sigma of 0.02
 C12-C14 \\sim C12A-C14A
 with sigma of 0.04
 C4-C5 \\sim C4A-C5A
 with sigma of 0.02
 C23-C28 \\sim C23A-C28A
 with sigma of 0.04
 C23-C25 \\sim C23A-C25A
 with sigma of 0.04
 Zn3-C23 \\sim Zn3A-C23A
 with sigma of 0.04
 Zn3-C44 \\sim Zn3A-C44A
 with sigma of 0.04
 C44-C39 \\sim C44A-C39A
 with sigma of 0.04
 Zn3-C32 \\sim Zn3A-C32A
 with sigma of 0.04
 C44-C46 \\sim C44A-C46A
 with sigma of 0.04
 Zn3-C39 \\sim Zn3A-C39A
 with sigma of 0.04
 Zn3-C28 \\sim Zn3A-C28A
 with sigma of 0.04
 Zn3-C27 \\sim Zn3A-C27A
 with sigma of 0.04
 C32-C30 \\sim C32A-C30A
 with sigma of 0.04
 Zn3-C34 \\sim Zn3A-C34A
 with sigma of 0.04
 Zn3-C38 \\sim Zn3A-C38A
 with sigma of 0.04
 C7-C9 \\sim C7A-C9A
 with sigma of 0.04
 C17-C21 \\sim C17A-C21A
 with sigma of 0.04
 C33-C37 \\sim C33A-C37A
 with sigma of 0.04
 Zn1-C12 \\sim Zn1A-C12A
 with sigma of 0.04
 Zn1-C44 \\sim Zn1A-C44A
 with sigma of 0.04
 C11-C9 \\sim C11A-C9A
 with sigma of 0.04
 Zn1-C7 \\sim Zn1A-C7A
 with sigma of 0.04
 C39-C43 \\sim C39A-C43A
 with sigma of 0.04
 Zn1-C39 \\sim Zn1A-C39A
 with sigma of 0.04
 Zn1-C2 \\sim Zn1A-C2A
 with sigma of 0.04
 Zn1-C48 \\sim Zn1A-C48A
 with sigma of 0.04
 Zn1-C43 \\sim Zn1A-C43A
 with sigma of 0.04
 C1-C5 \\sim C1A-C5A
 with sigma of 0.04
 Zn1-C6 \\sim Zn1A-C6A
 with sigma of 0.04
 C2-C6 \\sim C2A-C6A
 with sigma of 0.04
 C27-C25 \\sim C27A-C25A
 with sigma of 0.04
 Zn2-C12 \\sim Zn2A-C12A
 with sigma of 0.04
 C31-C29 \\sim C31A-C29A
 with sigma of 0.04
 Zn2-C23 \\sim Zn2A-C23A
 with sigma of 0.04
 Zn2-C7 \\sim Zn2A-C7A
 with sigma of 0.04
 C24-C26 \\sim C24A-C26A
 with sigma of 0.04
 Zn2-C11 \\sim Zn2A-C11A
 with sigma of 0.04
 Zn2-C28 \\sim Zn2A-C28A
 with sigma of 0.04
 C34-C38 \\sim C34A-C38A
 with sigma of 0.04
 Zn2-C16 \\sim Zn2A-C16A
 with sigma of 0.04
 Zn2-C18 \\sim Zn2A-C18A
 with sigma of 0.04
 C15-C13 \\sim C15A-C13A
 with sigma of 0.04
 Zn2-C22 \\sim Zn2A-C22A
 with sigma of 0.04
 C14-C16 \\sim C14A-C16A
 with sigma of 0.04
 C40-C42 \\sim C40A-C42A
 with sigma of 0.04
 C18-C22 \\sim C18A-C22A
 with sigma of 0.04
 N1-N2 \\sim N1A-N2A
 with sigma of 0.04
 C48-C46 \\sim C48A-C46A
 with sigma of 0.04
 N1-N8 \\sim N1A-N8A
 with sigma of 0.04
 N1-N3 \\sim N1A-N3A
 with sigma of 0.04
 C45-C47 \\sim C45A-C47A
 with sigma of 0.04
 N1-N9 \\sim N1A-N9A
 with sigma of 0.04
 N1-C1 \\sim N1A-C1A
 with sigma of 0.04
 N1-C8 \\sim N1A-C8A
 with sigma of 0.04
 N1-C13 \\sim N1A-C13A
 with sigma of 0.04
 C3-C5 \\sim C3A-C5A
 with sigma of 0.04
 C6-C4 \\sim C6A-C4A
 with sigma of 0.04
 N7-N8 \\sim N7A-N8A
 with sigma of 0.04
 N7-N6 \\sim N7A-N6A
 with sigma of 0.04
 N7-N9 \\sim N7A-N9A
 with sigma of 0.04
 N7-N5 \\sim N7A-N5A
 with sigma of 0.04
 N7-C33 \\sim N7A-C33A
 with sigma of 0.04
 N7-C40 \\sim N7A-C40A
 with sigma of 0.04
 N7-C45 \\sim N7A-C45A
 with sigma of 0.04
3. Rigid body (RIGU) restrains
 Zn1A, Zn2A, Zn3A, N1A, N2A, N3A, N4A, N5A, N6A, N7A, N8A, N9A, C1A, C2A, C3A,
 C4A, C5A, C6A, C7A, C8A, C9A, C10A, C11A, C12A, C13A, C14A, C15A, C16A, C17A,
 C18A, C19A, C20A, C21A, C22A, C23A, C24A, C25A, C26A, C27A, C28A, C29A, C30A,
 C31A, C32A, C33A, C34A, C35A, C36A, C37A, C38A, C39A, C40A, C41A, C42A, C43A,
 C44A, C45A, C46A, C47A, C48A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(Zn3A)=Sof(N7A)=Sof(C33A)=Sof(C38A)=Sof(H38A)=Sof(C37A)=Sof(H37A)=
 Sof(C36A)=Sof(H36A)=Sof(C35A)=Sof(H35A)=Sof(C34A)=Sof(H34A)=Sof(C28A)=Sof(N6A)=
 Sof(C32A)=Sof(H32A)=Sof(C31A)=Sof(H31A)=Sof(C30A)=Sof(H30A)=Sof(C29A)=
 Sof(H29A)=Sof(C27A)=Sof(H27A)=Sof(N5A)=Sof(C23A)=Sof(C24A)=Sof(H24A)=Sof(C25A)=
 Sof(H25A)=Sof(C26A)=Sof(H26A)=Sof(N9A)=Sof(C44A)=Sof(C45A)=Sof(H45A)=Sof(C46A)=
 Sof(H46A)=Sof(C47A)=Sof(H47A)=Sof(C48A)=Sof(H48A)=Sof(N8A)=Sof(C43A)=Sof(H43A)=
 Sof(C42A)=Sof(H42A)=Sof(C41A)=Sof(H41A)=Sof(C40A)=Sof(H40A)=Sof(C39A)=Sof(N4A)=
 Sof(Zn1A)=Sof(Zn2A)=Sof(N1A)=Sof(C1A)=Sof(C2A)=Sof(H2A)=Sof(C3A)=Sof(H3A)=
 Sof(C4A)=Sof(H4A)=Sof(C5A)=Sof(H5A)=Sof(C6A)=Sof(H6A)=Sof(N2A)=Sof(C11A)=
 Sof(H11A)=Sof(C10A)=Sof(H10A)=Sof(C9A)=Sof(H9A)=Sof(C8A)=Sof(H8A)=Sof(C7A)=
 Sof(N3A)=Sof(C12A)=Sof(C13A)=Sof(H13A)=Sof(C14A)=Sof(H14A)=Sof(C15A)=Sof(H15A)=
 Sof(C16A)=Sof(H16A)=Sof(C17A)=Sof(C22A)=Sof(H22A)=Sof(C21A)=Sof(H21A)=
 Sof(C20A)=Sof(H20A)=Sof(C19A)=Sof(H19A)=Sof(C18A)=Sof(H18A)=1-FVAR(1)
 Sof(Zn3)=Sof(Zn1)=Sof(Zn2)=Sof(N1)=Sof(N7)=Sof(N4)=Sof(N2)=Sof(N8)=Sof(N3)=
 Sof(N6)=Sof(N9)=Sof(N5)=Sof(C12)=Sof(C23)=Sof(C44)=Sof(C32)=Sof(H32)=Sof(C7)=
 Sof(C17)=Sof(C33)=Sof(C11)=Sof(H11)=Sof(C39)=Sof(C1)=Sof(C2)=Sof(H2)=Sof(C28)=
 Sof(C27)=Sof(H27)=Sof(C10)=Sof(H10)=Sof(C31)=Sof(H31)=Sof(C29)=Sof(H29)=
 Sof(C24)=Sof(H24)=Sof(C34)=Sof(H34)=Sof(C26)=Sof(H26)=Sof(C15)=Sof(H15)=
 Sof(C14)=Sof(H14)=Sof(C9)=Sof(H9)=Sof(C16)=Sof(H16)=Sof(C8)=Sof(H8)=Sof(C13)=
 Sof(H13)=Sof(C40)=Sof(H40)=Sof(C18)=Sof(H18)=Sof(C25)=Sof(H25)=Sof(C48)=
 Sof(H48)=Sof(C30)=Sof(H30)=Sof(C45)=Sof(H45)=Sof(C38)=Sof(H38)=Sof(C43)=
 Sof(H43)=Sof(C3)=Sof(H3)=Sof(C42)=Sof(H42)=Sof(C35)=Sof(H35)=Sof(C22)=Sof(H22)=
 Sof(C41)=Sof(H41)=Sof(C6)=Sof(H6)=Sof(C37)=Sof(H37)=Sof(C46)=Sof(H46)=Sof(C36)=
 Sof(H36)=Sof(C19)=Sof(H19)=Sof(C20)=Sof(H20)=Sof(C47)=Sof(H47)=Sof(C21)=
 Sof(H21)=Sof(C4)=Sof(H4)=Sof(C5)=Sof(H5)=FVAR(1)
 Fixed Uiso: N7A(0.05) C33A(0.05) C38A(0.05) C37A(0.05) C36A(0.05) C35A(0.05)
 C34A(0.05) C28A(0.05) N6A(0.05) C32A(0.05) C31A(0.05) C30A(0.05) C29A(0.05)
 C27A(0.05) N5A(0.05) C23A(0.05) C24A(0.05) C25A(0.05) C26A(0.05) N9A(0.05)
 C44A(0.05) C45A(0.05) C46A(0.05) C47A(0.05) C48A(0.05) N8A(0.05) C43A(0.05)
 C42A(0.05) C41A(0.05) C40A(0.05) C39A(0.05) N4A(0.05) N1A(0.05) C1A(0.05)
 C2A(0.05) C3A(0.05) C4A(0.05) C5A(0.05) C6A(0.05) N2A(0.05) C11A(0.05)
 C10A(0.05) C9A(0.05) C8A(0.05) C7A(0.05) N3A(0.05) C12A(0.05) C13A(0.05)
 C14A(0.05) C15A(0.05) C16A(0.05) C17A(0.05) C22A(0.05) C21A(0.05) C20A(0.05)
 C19A(0.05) C18A(0.05)
5.a Aromatic/amide H refined with riding coordinates:
 C32(H32), C11(H11), C2(H2), C27(H27), C10(H10), C31(H31), C29(H29), C24(H24),
 C34(H34), C26(H26), C15(H15), C14(H14), C9(H9), C16(H16), C8(H8), C13(H13),
 C40(H40), C18(H18), C25(H25), C48(H48), C30(H30), C45(H45), C38(H38), C43(H43),
  C3(H3), C42(H42), C35(H35), C22(H22), C41(H41), C6(H6), C53(D53), C54(D54),
 C55(D55), C37(H37), C46(H46), C36(H36), C19(H19), C20(H20), C47(H47), C21(H21),
  C4(H4), C5(H5), C57(D57), C56(D56), C58(D58), C50(D50), C51(D51), C49(D49),
 C52(D52), C38A(H38A), C37A(H37A), C36A(H36A), C35A(H35A), C34A(H34A),
 C32A(H32A), C31A(H31A), C30A(H30A), C29A(H29A), C27A(H27A), C24A(H24A),
 C25A(H25A), C26A(H26A), C45A(H45A), C46A(H46A), C47A(H47A), C48A(H48A),
 C43A(H43A), C42A(H42A), C41A(H41A), C40A(H40A), C2A(H2A), C3A(H3A), C4A(H4A),
 C5A(H5A), C6A(H6A), C11A(H11A), C10A(H10A), C9A(H9A), C8A(H8A), C13A(H13A),
 C14A(H14A), C15A(H15A), C16A(H16A), C22A(H22A), C21A(H21A), C20A(H20A),
 C19A(H19A), C18A(H18A)
5.b Fitted hexagon refined as free rotating group:
 C33A(C38A,C37A,C36A,C35A,C34A), C28A(N6A,C32A,C31A,C30A,C29A), C27A(N5A,C23A,
 C24A,C25A,C26A), N9A(C44A,C45A,C46A,C47A,C48A), N8A(C43A,C42A,C41A,C40A,C39A),
 C1A(C2A,C3A,C4A,C5A,C6A), N2A(C11A,C10A,C9A,C8A,C7A), N3A(C12A,C13A,C14A,C15A,
 C16A), C17A(C22A,C21A,C20A,C19A,C18A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Zn Zn 0.18364(2) 0.20116(2) 0.51532(2) 0.01554(7) Uani 0.9501(7) 1 d D . P A 1
Zn1 Zn 0.23465(2) 0.25678(2) 0.24963(2) 0.01620(7) Uani 0.9501(7) 1 d D . P A 1
Zn2 Zn 0.42795(2) 0.24791(2) 0.50794(2) 0.01456(7) Uani 0.9501(7) 1 d D . P A 1
N1 N 0.33003(10) 0.26585(13) 0.32681(11) 0.0164(4) Uani 0.9501(7) 1 d D . P A 1
N7 N 0.16954(10) 0.21456(13) 0.39543(11) 0.0168(4) Uani 0.9501(7) 1 d D . P A 1
N4 N 0.34794(10) 0.22455(13) 0.55360(11) 0.0153(4) Uani 0.9501(7) 1 d D . P A 1
N2 N 0.41172(10) 0.16344(13) 0.40987(11) 0.0160(4) Uani 0.9501(7) 1 d D . P A 1
N8 N 0.17627(10) 0.33474(14) 0.30169(11) 0.0185(4) Uani 0.9501(7) 1 d D . P A 1
N3 N 0.39647(10) 0.35987(13) 0.43412(11) 0.0164(4) Uani 0.9501(7) 1 d D . P A 1
N6 N 0.26298(10) 0.10983(13) 0.55213(11) 0.0171(4) Uani 0.9501(7) 1 d D . P A 1
N9 N 0.19636(10) 0.13904(14) 0.28581(12) 0.0192(4) Uani 0.9501(7) 1 d D . P A 1
N5 N 0.24906(10) 0.30777(13) 0.56235(11) 0.0172(4) Uani 0.9501(7) 1 d D . P A 1
C12 C 0.35204(12) 0.35053(15) 0.36113(14) 0.0170(5) Uani 0.9501(7) 1 d D . P A
1
C23 C 0.31573(12) 0.30231(15) 0.57239(13) 0.0157(5) Uani 0.9501(7) 1 d D . P A
1
C44 C 0.17529(12) 0.13602(16) 0.35217(14) 0.0179(5) Uani 0.9501(7) 1 d D . P A
1
C32 C 0.24815(13) 0.01891(16) 0.55935(14) 0.0194(5) Uani 0.9501(7) 1 d D . P A
1
H H 0.204326 0.004402 0.558825 0.023 Uiso 0.9501(7) 1 calc R U P A 1
C7 C 0.36655(12) 0.18358(15) 0.34022(14) 0.0165(5) Uani 0.9501(7) 1 d D . P A 1
C17 C 0.52062(12) 0.23702(15) 0.58076(14) 0.0169(5) Uani 0.9501(7) 1 d D . P A
1
C33 C 0.10867(12) 0.18619(15) 0.56424(14) 0.0191(5) Uani 0.9501(7) 1 d D . P A
1
C11 C 0.44641(13) 0.08230(15) 0.41637(14) 0.0185(5) Uani 0.9501(7) 1 d D . P A
1
HA H 0.478777 0.070228 0.464106 0.022 Uiso 0.9501(7) 1 calc R U P A 1
C39 C 0.15716(11) 0.30370(16) 0.36522(14) 0.0174(5) Uani 0.9501(7) 1 d D . P A
1
C1 C 0.23155(13) 0.27427(16) 0.13621(13) 0.0185(5) Uani 0.9501(7) 1 d D . P A 1
C2 C 0.28961(13) 0.29912(17) 0.11524(15) 0.0215(5) Uani 0.9501(7) 1 d D . P A 1
HB H 0.329703 0.305292 0.155324 0.026 Uiso 0.9501(7) 1 calc R U P A 1
C28 C 0.32678(12) 0.13333(15) 0.55667(12) 0.0162(5) Uani 0.9501(7) 1 d D . P A
1
C27 C 0.22319(13) 0.38788(16) 0.58170(14) 0.0196(5) Uani 0.9501(7) 1 d D . P A
1
HC H 0.177201 0.390169 0.575557 0.023 Uiso 0.9501(7) 1 calc R U P A 1
C10 C 0.43699(14) 0.01677(16) 0.35728(14) 0.0205(5) Uani 0.9501(7) 1 d D . P A
1
HD H 0.461310 -0.038836 0.365046 0.025 Uiso 0.9501(7) 1 calc R U P A 1
C31 C 0.29221(14) -0.05290(17) 0.56730(16) 0.0232(6) Uani 0.9501(7) 1 d D . P A
1
HE H 0.278908 -0.114670 0.570306 0.028 Uiso 0.9501(7) 1 calc R U P A 1
C29 C 0.37583(13) 0.06230(18) 0.56655(16) 0.0217(5) Uani 0.9501(7) 1 d D . P A
1
HF H 0.420078 0.078143 0.570188 0.026 Uiso 0.9501(7) 1 calc R U P A 1
C24 C 0.35717(12) 0.38073(16) 0.60399(15) 0.0188(5) Uani 0.9501(7) 1 d D . P A
1
HG H 0.403388 0.376791 0.612354 0.023 Uiso 0.9501(7) 1 calc R U P A 1
C34 C 0.11257(13) 0.22523(17) 0.63852(14) 0.0220(5) Uani 0.9501(7) 1 d D . P A
1
HH H 0.150994 0.258347 0.664819 0.026 Uiso 0.9501(7) 1 calc R U P A 1
C26 C 0.26038(13) 0.46614(17) 0.60983(16) 0.0217(5) Uani 0.9501(7) 1 d D . P A
1
HI H 0.240032 0.520742 0.620460 0.026 Uiso 0.9501(7) 1 calc R U P A 1
C15 C 0.39680(14) 0.52678(17) 0.41948(16) 0.0234(5) Uani 0.9501(7) 1 d D . P A
1
HJ H 0.412988 0.584816 0.440410 0.028 Uiso 0.9501(7) 1 calc R U P A 1
C14 C 0.34968(14) 0.51909(16) 0.34519(15) 0.0242(6) Uani 0.9501(7) 1 d D . P A
1
HK H 0.333292 0.572407 0.315602 0.029 Uiso 0.9501(7) 1 calc R U P A 1
C9 C 0.38978(13) 0.03616(17) 0.28515(14) 0.0215(5) Uani 0.9501(7) 1 d D . P A 1
HL H 0.381732 -0.006511 0.243437 0.026 Uiso 0.9501(7) 1 calc R U P A 1
C16 C 0.41813(13) 0.44630(16) 0.46008(14) 0.0206(5) Uani 0.9501(7) 1 d D . P A
1
HM H 0.449952 0.451186 0.509303 0.025 Uiso 0.9501(7) 1 calc R U P A 1
C8 C 0.35532(13) 0.11931(17) 0.27667(14) 0.0212(5) Uani 0.9501(7) 1 d D . P A 1
HN H 0.324206 0.133484 0.228471 0.025 Uiso 0.9501(7) 1 calc R U P A 1
C13 C 0.32803(13) 0.43265(17) 0.31659(14) 0.0209(5) Uani 0.9501(7) 1 d D . P A
1
HO H 0.296904 0.427254 0.266917 0.025 Uiso 0.9501(7) 1 calc R U P A 1
C40 C 0.12207(14) 0.36530(18) 0.40263(15) 0.0228(5) Uani 0.9501(7) 1 d D . P A
1
HP H 0.108307 0.344480 0.445838 0.027 Uiso 0.9501(7) 1 calc R U P A 1
C18 C 0.57612(13) 0.2148(2) 0.55351(16) 0.0219(5) Uani 0.9501(7) 1 d D . P A 1
HQ H 0.570066 0.210423 0.498998 0.026 Uiso 0.9501(7) 1 calc R U P A 1
C25 C 0.32953(12) 0.46156(16) 0.62207(16) 0.0205(5) Uani 0.9501(7) 1 d D . P A
1
HR H 0.356561 0.512863 0.642281 0.025 Uiso 0.9501(7) 1 calc R U P A 1
C48 C 0.19749(13) 0.05928(18) 0.24542(16) 0.0253(6) Uani 0.9501(7) 1 d D . P A
1
HS H 0.209550 0.063166 0.198261 0.030 Uiso 0.9501(7) 1 calc R U P A 1
C30 C 0.35856(14) -0.03018(17) 0.57081(16) 0.0252(6) Uani 0.9501(7) 1 d D . P A
1
HT H 0.390638 -0.077043 0.575973 0.030 Uiso 0.9501(7) 1 calc R U P A 1
C45 C 0.15813(14) 0.04833(18) 0.37904(15) 0.0228(5) Uani 0.9501(7) 1 d D . P A
1
HU H 0.143646 0.045619 0.424625 0.027 Uiso 0.9501(7) 1 calc R U P A 1
C38 C 0.04904(13) 0.13702(18) 0.52790(16) 0.0257(6) Uani 0.9501(7) 1 d D . P A
1
HV H 0.043871 0.110144 0.478208 0.031 Uiso 0.9501(7) 1 calc R U P A 1
C43 C 0.15943(13) 0.42214(18) 0.27468(15) 0.0249(5) Uani 0.9501(7) 1 d D . P A
1
HW H 0.170906 0.441174 0.229451 0.030 Uiso 0.9501(7) 1 calc R U P A 1
C3 C 0.28990(18) 0.3149(2) 0.03746(16) 0.0295(6) Uani 0.9501(7) 1 d D . P A 1
HX H 0.329528 0.331839 0.026163 0.035 Uiso 0.9501(7) 1 calc R U P A 1
C42 C 0.12662(15) 0.48465(19) 0.30933(17) 0.0306(6) Uani 0.9501(7) 1 d D . P A
1
HY H 0.116906 0.544882 0.289177 0.037 Uiso 0.9501(7) 1 calc R U P A 1
C35 C 0.06113(14) 0.21636(19) 0.67452(16) 0.0288(6) Uani 0.9501(7) 1 d D . P A
1
HZ H 0.065371 0.244141 0.723679 0.035 Uiso 0.9501(7) 1 calc R U P A 1
C22 C 0.53410(14) 0.24339(19) 0.66287(15) 0.0270(6) Uani 0.9501(7) 1 d D . P A
1
H1 H 0.498997 0.258161 0.684066 0.032 Uiso 0.9501(7) 1 calc R U P A 1
C41 C 0.10816(14) 0.45501(19) 0.37602(16) 0.0278(6) Uani 0.9501(7) 1 d D . P A
1
H2 H 0.086598 0.495884 0.402125 0.033 Uiso 0.9501(7) 1 calc R U P A 1
C6 C 0.17364(14) 0.2641(2) 0.07293(15) 0.0274(6) Uani 0.9501(7) 1 d D . P A 1
H3 H 0.133983 0.246302 0.083750 0.033 Uiso 0.9501(7) 1 calc R U P A 1
C53 C 0.04499(14) 0.44551(19) 0.05453(17) 0.0337(6) Uani 1 1 d . . . . .
D D 0.075538 0.408808 0.091474 0.040 Uiso 1 1 calc R U . . .
C54 C 0.04125(14) 0.54067(19) 0.06759(17) 0.0316(6) Uani 1 1 d . . . . .
DA D 0.069115 0.567724 0.113297 0.038 Uiso 1 1 calc R U . . .
C55 C -0.00368(14) 0.59521(18) 0.01294(17) 0.0314(6) Uani 1 1 d . . . . .
DB D -0.006192 0.659229 0.021450 0.038 Uiso 1 1 calc R U . . .
C37 C -0.00262(15) 0.1274(2) 0.5642(2) 0.0362(7) Uani 0.9501(7) 1 d D . P A 1
H4 H -0.041384 0.094443 0.538806 0.043 Uiso 0.9501(7) 1 calc R U P A 1
C46 C 0.16261(15) -0.03240(18) 0.33867(16) 0.0284(6) Uani 0.9501(7) 1 d D . P A
1
H5 H 0.152773 -0.090004 0.357504 0.034 Uiso 0.9501(7) 1 calc R U P A 1
C36 C 0.00412(15) 0.1669(2) 0.63795(18) 0.0339(7) Uani 0.9501(7) 1 d D . P A 1
H6 H -0.029804 0.159949 0.662715 0.041 Uiso 0.9501(7) 1 calc R U P A 1
C19 C 0.63989(14) 0.1989(3) 0.6045(2) 0.0303(7) Uani 0.9501(7) 1 d D . P A 1
H7 H 0.675224 0.183517 0.583887 0.036 Uiso 0.9501(7) 1 calc R U P A 1
C20 C 0.65066(15) 0.2060(4) 0.6851(3) 0.0348(7) Uani 0.9501(7) 1 d D . P A 1
H8 H 0.693243 0.195537 0.719321 0.042 Uiso 0.9501(7) 1 calc R U P A 1
C47 C 0.18214(16) -0.02696(19) 0.26895(18) 0.0316(6) Uani 0.9501(7) 1 d D . P A
1
H9 H 0.184627 -0.080303 0.239451 0.038 Uiso 0.9501(7) 1 calc R U P A 1
C21 C 0.59777(17) 0.2287(3) 0.71499(18) 0.0365(8) Uani 0.9501(7) 1 d D . P A 1
H10 H 0.604574 0.234178 0.769556 0.044 Uiso 0.9501(7) 1 calc R U P A 1
C4 C 0.23144(19) 0.3054(4) -0.02318(17) 0.0384(9) Uani 0.9501(7) 1 d D . P A 1
H11 H 0.231367 0.316409 -0.075507 0.046 Uiso 0.9501(7) 1 calc R U P A 1
C5 C 0.17281(17) 0.2796(3) -0.00600(16) 0.0397(8) Uani 0.9501(7) 1 d D . P A 1
H12 H 0.133167 0.272542 -0.046663 0.048 Uiso 0.9501(7) 1 calc R U P A 1
C57 C 0.51233(16) 0.3485(3) 0.3307(2) 0.0553(10) Uani 1 1 d . . . . .
DC D 0.520792 0.348205 0.385654 0.066 Uiso 1 1 calc R U . . .
C56 C 0.50572(16) 0.4315(3) 0.2906(2) 0.0605(11) Uani 1 1 d . . . . .
DD D 0.508947 0.487820 0.318068 0.073 Uiso 1 1 calc R U . . .
C58 C 0.50655(17) 0.2662(3) 0.2902(2) 0.0553(9) Uani 1 1 d . . . . .
DE D 0.511565 0.209776 0.317732 0.066 Uiso 1 1 calc R U . . .
C50 C 0.02286(17) 0.2102(4) 0.1946(2) 0.0643(12) Uani 1 1 d . . . . .
DF D 0.038695 0.240922 0.156718 0.077 Uiso 1 1 calc R U . . .
C51 C 0.000000 0.2607(4) 0.250000 0.0613(16) Uani 1 2 d S T P . .
DG D -0.000001 0.325809 0.250000 0.074 Uiso 1 2 calc R U P . .
C49 C 0.0215(2) 0.1153(4) 0.1972(2) 0.0745(14) Uani 1 1 d . . . . .
DH D 0.036458 0.081371 0.160203 0.089 Uiso 1 1 calc R U . . .
C52 C 0.000000 0.0699(5) 0.250000 0.087(2) Uani 1 2 d S T P . .
DI D 0.000000 0.004793 0.250001 0.104 Uiso 1 2 calc R U P . .
ZnA Zn 0.1590(3) 0.2007(4) 0.4676(4) 0.0169(13) Uiso 0.0499(7) 1 d D . P A 2
N7A N 0.1685(18) 0.2191(18) 0.3596(14) 0.050 Uiso 0.0499(7) 1 d D U P A 2
C33A C 0.0719(9) 0.188(3) 0.4925(18) 0.050 Uiso 0.0499(7) 1 d DG U P A 2
C38A C 0.0108(12) 0.200(3) 0.4351(18) 0.050 Uiso 0.0499(7) 1 d DG U P A 2
H38A H 0.009434 0.229649 0.387259 0.060 Uiso 0.0499(7) 1 calc R U P A 2
C37A C -0.0483(10) 0.169(3) 0.449(2) 0.050 Uiso 0.0499(7) 1 d DG U P A 2
H37A H -0.089126 0.177271 0.410764 0.060 Uiso 0.0499(7) 1 calc R U P A 2
C36A C -0.0462(14) 0.125(3) 0.521(3) 0.050 Uiso 0.0499(7) 1 d DG U P A 2
H36A H -0.085755 0.104259 0.530077 0.060 Uiso 0.0499(7) 1 calc R U P A 2
C35A C 0.0148(18) 0.113(4) 0.578(2) 0.050 Uiso 0.0499(7) 1 d DG U P A 2
H35A H 0.016176 0.083624 0.625887 0.060 Uiso 0.0499(7) 1 calc R U P A 2
C34A C 0.0739(13) 0.144(4) 0.5640(19) 0.050 Uiso 0.0499(7) 1 d DG U P A 2
H34A H 0.114736 0.136001 0.602383 0.060 Uiso 0.0499(7) 1 calc R U P A 2
C28A C 0.3028(11) 0.1274(18) 0.536(3) 0.050 Uiso 0.0499(7) 1 d DG U P A 2
N6A N 0.2357(10) 0.1068(15) 0.528(2) 0.050 Uiso 0.0499(7) 1 d DG U P A 2
C32A C 0.2167(14) 0.0159(18) 0.540(3) 0.050 Uiso 0.0499(7) 1 d DG U P A 2
H32A H 0.171736 0.002068 0.533983 0.060 Uiso 0.0499(7) 1 calc R U P A 2
C31A C 0.265(2) -0.0544(16) 0.560(3) 0.050 Uiso 0.0499(7) 1 d DG U P A 2
H31A H 0.252099 -0.115200 0.568568 0.060 Uiso 0.0499(7) 1 calc R U P A 2
C30A C 0.3320(17) -0.034(2) 0.569(3) 0.050 Uiso 0.0499(7) 1 d DG U P A 2
H30A H 0.364176 -0.080768 0.582875 0.060 Uiso 0.0499(7) 1 calc R U P A 2
C29A C 0.3510(11) 0.057(2) 0.557(3) 0.050 Uiso 0.0499(7) 1 d DG U P A 2
H29A H 0.395891 0.070933 0.562597 0.060 Uiso 0.0499(7) 1 calc R U P A 2
C27A C 0.1960(13) 0.380(2) 0.559(3) 0.050 Uiso 0.0499(7) 1 d DG U P A 2
H27A H 0.149492 0.383719 0.547971 0.060 Uiso 0.0499(7) 1 calc R U P A 2
N5A N 0.2254(10) 0.2995(17) 0.539(2) 0.050 Uiso 0.0499(7) 1 d DG U P A 2
C23A C 0.2948(11) 0.294(2) 0.555(3) 0.050 Uiso 0.0499(7) 1 d DG U P A 2
C24A C 0.3349(12) 0.368(3) 0.592(3) 0.050 Uiso 0.0499(7) 1 d DG U P A 2
H24A H 0.381329 0.364162 0.603088 0.060 Uiso 0.0499(7) 1 calc R U P A 2
C25A C 0.3054(19) 0.448(2) 0.612(3) 0.050 Uiso 0.0499(7) 1 d DG U P A 2
H25A H 0.332230 0.498263 0.636519 0.060 Uiso 0.0499(7) 1 calc R U P A 2
C26A C 0.236(2) 0.454(2) 0.596(3) 0.050 Uiso 0.0499(7) 1 d DG U P A 2
H26A H 0.216311 0.508043 0.608962 0.060 Uiso 0.0499(7) 1 calc R U P A 2
N9A N 0.2277(17) 0.1462(13) 0.2780(19) 0.050 Uiso 0.0499(7) 1 d DG U P A 2
C44A C 0.199(2) 0.1427(16) 0.341(2) 0.050 Uiso 0.0499(7) 1 d DG U P A 2
C45A C 0.170(3) 0.060(2) 0.357(3) 0.050 Uiso 0.0499(7) 1 d DG U P A 2
H45A H 0.150250 0.057781 0.398485 0.060 Uiso 0.0499(7) 1 calc R U P A 2
C46A C 0.169(3) -0.0189(17) 0.310(3) 0.050 Uiso 0.0499(7) 1 d DG U P A 2
H46A H 0.149858 -0.074179 0.321125 0.060 Uiso 0.0499(7) 1 calc R U P A 2
C47A C 0.198(3) -0.0154(16) 0.248(3) 0.050 Uiso 0.0499(7) 1 d DG U P A 2
H47A H 0.198131 -0.068334 0.216791 0.060 Uiso 0.0499(7) 1 calc R U P A 2
C48A C 0.227(2) 0.0671(18) 0.232(2) 0.050 Uiso 0.0499(7) 1 d DG U P A 2
H48A H 0.246796 0.069470 0.189818 0.060 Uiso 0.0499(7) 1 calc R U P A 2
N8A N 0.2074(15) 0.3424(16) 0.2947(19) 0.050 Uiso 0.0499(7) 1 d DG U P A 2
C43A C 0.191(2) 0.4304(19) 0.261(2) 0.050 Uiso 0.0499(7) 1 d DG U P A 2
H43A H 0.209036 0.451397 0.221595 0.060 Uiso 0.0499(7) 1 calc R U P A 2
C42A C 0.146(2) 0.487(2) 0.287(3) 0.050 Uiso 0.0499(7) 1 d DG U P A 2
H42A H 0.135053 0.546015 0.264207 0.060 Uiso 0.0499(7) 1 calc R U P A 2
C41A C 0.119(2) 0.456(2) 0.346(3) 0.050 Uiso 0.0499(7) 1 d DG U P A 2
H41A H 0.089100 0.493721 0.362867 0.060 Uiso 0.0499(7) 1 calc R U P A 2
C40A C 0.136(2) 0.368(2) 0.379(3) 0.050 Uiso 0.0499(7) 1 d DG U P A 2
H40A H 0.117130 0.346810 0.418915 0.060 Uiso 0.0499(7) 1 calc R U P A 2
C39A C 0.180(2) 0.3111(18) 0.354(2) 0.050 Uiso 0.0499(7) 1 d DG U P A 2
N4A N 0.3304(10) 0.211(2) 0.570(2) 0.050 Uiso 0.0499(7) 1 d D U P A 2
Zn1A Zn 0.2803(3) 0.2654(3) 0.2556(3) 0.0130(13) Uiso 0.0499(7) 1 d D . P A 2
Zn2A Zn 0.4179(2) 0.2229(3) 0.5466(3) 0.0117(13) Uiso 0.0499(7) 1 d D . P A 2
N1A N 0.3655(12) 0.268(2) 0.3409(14) 0.050 Uiso 0.0499(7) 1 d D U P A 2
C1A C 0.2606(19) 0.283(3) 0.1378(10) 0.050 Uiso 0.0499(7) 1 d DG U P A 2
C2A C 0.308(2) 0.307(4) 0.098(2) 0.050 Uiso 0.0499(7) 1 d DG U P A 2
H2A H 0.352433 0.315288 0.126582 0.060 Uiso 0.0499(7) 1 calc R U P A 2
C3A C 0.288(4) 0.319(6) 0.016(2) 0.050 Uiso 0.0499(7) 1 d DG U P A 2
H3A H 0.319168 0.335038 -0.010319 0.060 Uiso 0.0499(7) 1 calc R U P A 2
C4A C 0.221(4) 0.307(7) -0.0262(12) 0.050 Uiso 0.0499(7) 1 d DG U P A 2
H4A H 0.207427 0.314525 -0.081121 0.060 Uiso 0.0499(7) 1 calc R U P A 2
C5A C 0.174(3) 0.282(7) 0.013(2) 0.050 Uiso 0.0499(7) 1 d DG U P A 2
H5A H 0.128950 0.274261 -0.015023 0.060 Uiso 0.0499(7) 1 calc R U P A 2
C6A C 0.1937(19) 0.271(5) 0.095(2) 0.050 Uiso 0.0499(7) 1 d DG U P A 2
H6A H 0.162214 0.254511 0.121878 0.060 Uiso 0.0499(7) 1 calc R U P A 2
N2A N 0.4136(18) 0.1497(18) 0.4401(11) 0.050 Uiso 0.0499(7) 1 d DG U P A 2
C11A C 0.449(2) 0.066(2) 0.4507(16) 0.050 Uiso 0.0499(7) 1 d DG U P A 2
H11A H 0.474283 0.047914 0.501254 0.060 Uiso 0.0499(7) 1 calc R U P A 2
C10A C 0.447(3) 0.009(2) 0.386(2) 0.050 Uiso 0.0499(7) 1 d DG U P A 2
H10A H 0.470649 -0.047076 0.392732 0.060 Uiso 0.0499(7) 1 calc R U P A 2
C9A C 0.409(3) 0.036(3) 0.3100(17) 0.050 Uiso 0.0499(7) 1 d DG U P A 2
H9A H 0.407793 -0.002155 0.266546 0.060 Uiso 0.0499(7) 1 calc R U P A 2
C8A C 0.374(3) 0.120(3) 0.2995(12) 0.050 Uiso 0.0499(7) 1 d DG U P A 2
H8A H 0.348569 0.137757 0.248880 0.060 Uiso 0.0499(7) 1 calc R U P A 2
C7A C 0.376(2) 0.177(2) 0.3645(13) 0.050 Uiso 0.0499(7) 1 d DG U P A 2
N3A N 0.4014(17) 0.3430(13) 0.4683(13) 0.050 Uiso 0.0499(7) 1 d DG U P A 2
C12A C 0.359(2) 0.3383(17) 0.3915(14) 0.050 Uiso 0.0499(7) 1 d DG U P A 2
C13A C 0.341(2) 0.420(2) 0.3468(16) 0.050 Uiso 0.0499(7) 1 d DG U P A 2
H13A H 0.312563 0.416404 0.295421 0.060 Uiso 0.0499(7) 1 calc R U P A 2
C14A C 0.366(3) 0.5055(17) 0.379(2) 0.050 Uiso 0.0499(7) 1 d DG U P A 2
H14A H 0.354787 0.559880 0.348946 0.060 Uiso 0.0499(7) 1 calc R U P A 2
C15A C 0.409(2) 0.5102(13) 0.456(2) 0.050 Uiso 0.0499(7) 1 d DG U P A 2
H15A H 0.426164 0.567744 0.477119 0.060 Uiso 0.0499(7) 1 calc R U P A 2
C16A C 0.4267(19) 0.4290(16) 0.5004(17) 0.050 Uiso 0.0499(7) 1 d DG U P A 2
H16A H 0.455318 0.432131 0.551770 0.060 Uiso 0.0499(7) 1 calc R U P A 2
C17A C 0.5147(9) 0.217(4) 0.6091(18) 0.050 Uiso 0.0499(7) 1 d DG U P A 2
C22A C 0.5363(19) 0.219(4) 0.6917(18) 0.050 Uiso 0.0499(7) 1 d DG U P A 2
H22A H 0.505150 0.222206 0.720690 0.060 Uiso 0.0499(7) 1 calc R U P A 2
C21A C 0.605(2) 0.215(7) 0.731(3) 0.050 Uiso 0.0499(7) 1 d DG U P A 2
H21A H 0.619046 0.216279 0.786143 0.060 Uiso 0.0499(7) 1 calc R U P A 2
C20A C 0.6512(12) 0.210(8) 0.688(4) 0.050 Uiso 0.0499(7) 1 d DG U P A 2
H20A H 0.696864 0.207404 0.713754 0.060 Uiso 0.0499(7) 1 calc R U P A 2
C19A C 0.6296(13) 0.208(8) 0.605(4) 0.050 Uiso 0.0499(7) 1 d DG U P A 2
H19A H 0.660787 0.204455 0.575913 0.060 Uiso 0.0499(7) 1 calc R U P A 2
C18A C 0.5614(16) 0.212(5) 0.566(3) 0.050 Uiso 0.0499(7) 1 d DG U P A 2
H18A H 0.546891 0.210381 0.510458 0.060 Uiso 0.0499(7) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Zn N7 2.0476(19) . ?
Zn N6 2.056(2) . ?
Zn N5 2.052(2) . ?
Zn C33 1.987(2) . ?
Zn1 N1 2.063(2) . ?
Zn1 N8 2.0394(19) . ?
Zn1 N9 2.035(2) . ?
Zn1 C1 1.987(2) . ?
Zn2 N4 2.0622(19) . ?
Zn2 N2 2.0488(19) . ?
Zn2 N3 2.0449(19) . ?
Zn2 C17 1.992(2) . ?
N1 C12 1.370(3) . ?
N1 C7 1.382(3) . ?
N7 C44 1.377(3) . ?
N7 C39 1.375(3) . ?
N4 C23 1.383(3) . ?
N4 C28 1.380(3) . ?
N2 C7 1.345(3) . ?
N2 C11 1.352(3) . ?
N8 C39 1.357(3) . ?
N8 C43 1.346(3) . ?
N3 C12 1.357(3) . ?
N3 C16 1.348(3) . ?
N6 C32 1.348(3) . ?
N6 C28 1.346(3) . ?
N9 C44 1.353(3) . ?
N9 C48 1.345(3) . ?
N5 C23 1.346(3) . ?
N5 C27 1.347(3) . ?
C12 C13 1.419(3) . ?
C23 C24 1.425(3) . ?
C44 C45 1.418(3) . ?
C32 H 0.9300 . ?
C32 C31 1.354(3) . ?
C7 C8 1.411(3) . ?
C17 C18 1.401(3) . ?
C17 C22 1.390(3) . ?
C33 C34 1.398(3) . ?
C33 C38 1.409(3) . ?
C11 HA 0.9300 . ?
C11 C10 1.368(3) . ?
C39 C40 1.415(3) . ?
C1 C2 1.400(3) . ?
C1 C6 1.395(4) . ?
C2 HB 0.9300 . ?
C2 C3 1.383(4) . ?
C28 C29 1.412(3) . ?
C27 HC 0.9300 . ?
C27 C26 1.369(3) . ?
C10 HD 0.9300 . ?
C10 C9 1.392(3) . ?
C31 HE 0.9300 . ?
C31 C30 1.399(4) . ?
C29 HF 0.9300 . ?
C29 C30 1.376(3) . ?
C24 HG 0.9300 . ?
C24 C25 1.365(3) . ?
C34 HH 0.9300 . ?
C34 C35 1.390(3) . ?
C26 HI 0.9300 . ?
C26 C25 1.391(3) . ?
C15 HJ 0.9300 . ?
C15 C14 1.396(4) . ?
C15 C16 1.359(3) . ?
C14 HK 0.9300 . ?
C14 C13 1.360(3) . ?
C9 HL 0.9300 . ?
C9 C8 1.372(3) . ?
C16 HM 0.9300 . ?
C8 HN 0.9300 . ?
C13 HO 0.9300 . ?
C40 HP 0.9300 . ?
C40 C41 1.366(3) . ?
C18 HQ 0.9300 . ?
C18 C19 1.391(4) . ?
C25 HR 0.9300 . ?
C48 HS 0.9300 . ?
C48 C47 1.364(4) . ?
C30 HT 0.9300 . ?
C45 HU 0.9300 . ?
C45 C46 1.369(3) . ?
C38 HV 0.9300 . ?
C38 C37 1.399(4) . ?
C43 HW 0.9300 . ?
C43 C42 1.364(4) . ?
C3 HX 0.9300 . ?
C3 C4 1.376(4) . ?
C42 HY 0.9300 . ?
C42 C41 1.394(4) . ?
C35 HZ 0.9300 . ?
C35 C36 1.372(4) . ?
C22 H1 0.9300 . ?
C22 C21 1.395(4) . ?
C41 H2 0.9300 . ?
C6 H3 0.9300 . ?
C6 C5 1.396(4) . ?
C53 D 0.9300 . ?
C53 C54 1.384(4) . ?
C53 C55 1.379(4) 3_565 ?
C54 DA 0.9300 . ?
C54 C55 1.375(4) . ?
C55 DB 0.9300 . ?
C37 H4 0.9300 . ?
C37 C36 1.380(4) . ?
C46 H5 0.9300 . ?
C46 C47 1.393(4) . ?
C36 H6 0.9300 . ?
C19 H7 0.9300 . ?
C19 C20 1.370(4) . ?
C20 H8 0.9300 . ?
C20 C21 1.381(4) . ?
C47 H9 0.9300 . ?
C21 H10 0.9300 . ?
C4 H11 0.9300 . ?
C4 C5 1.383(4) . ?
C5 H12 0.9300 . ?
C57 DC 0.9300 . ?
C57 C56 1.365(5) . ?
C57 C58 1.359(5) . ?
C56 C56 1.375(8) 2_655 ?
C56 DD 0.9300 . ?
C58 C58 1.359(7) 2_655 ?
C58 DE 0.9300 . ?
C50 DF 0.9300 . ?
C50 C51 1.395(5) . ?
C50 C49 1.356(6) . ?
C51 DG 0.9300 . ?
C49 DH 0.9300 . ?
C49 C52 1.306(6) . ?
C52 DI 0.9300 . ?
ZnA N7A 1.975(16) . ?
ZnA C33A 1.984(14) . ?
ZnA N6A 2.120(14) . ?
ZnA N5A 2.116(14) . ?
N7A C44A 1.347(17) . ?
N7A C39A 1.343(17) . ?
C33A C38A 1.3900 . ?
C33A C34A 1.3900 . ?
C38A H38A 0.9300 . ?
C38A C37A 1.3900 . ?
C37A H37A 0.9300 . ?
C37A C36A 1.3900 . ?
C36A H36A 0.9300 . ?
C36A C35A 1.3900 . ?
C35A H35A 0.9300 . ?
C35A C34A 1.3900 . ?
C34A H34A 0.9300 . ?
C28A N6A 1.3900 . ?
C28A C29A 1.3900 . ?
C28A N4A 1.381(18) . ?
N6A C32A 1.3900 . ?
C32A H32A 0.9300 . ?
C32A C31A 1.3900 . ?
C31A H31A 0.9300 . ?
C31A C30A 1.3900 . ?
C30A H30A 0.9300 . ?
C30A C29A 1.3900 . ?
C29A H29A 0.9300 . ?
C27A H27A 0.9300 . ?
C27A N5A 1.3900 . ?
C27A C26A 1.3900 . ?
N5A C23A 1.3900 . ?
C23A C24A 1.3900 . ?
C23A N4A 1.379(17) . ?
C24A H24A 0.9300 . ?
C24A C25A 1.3900 . ?
C25A H25A 0.9300 . ?
C25A C26A 1.3900 . ?
C26A H26A 0.9300 . ?
N9A C44A 1.3900 . ?
N9A C48A 1.3900 . ?
N9A Zn1A 2.117(14) . ?
C44A C45A 1.3900 . ?
C45A H45A 0.9300 . ?
C45A C46A 1.3900 . ?
C46A H46A 0.9300 . ?
C46A C47A 1.3900 . ?
C47A H47A 0.9300 . ?
C47A C48A 1.3900 . ?
C48A H48A 0.9300 . ?
N8A C43A 1.3900 . ?
N8A C39A 1.3900 . ?
N8A Zn1A 2.132(14) . ?
C43A H43A 0.9300 . ?
C43A C42A 1.3900 . ?
C42A H42A 0.9300 . ?
C42A C41A 1.3900 . ?
C41A H41A 0.9300 . ?
C41A C40A 1.3900 . ?
C40A H40A 0.9300 . ?
C40A C39A 1.3900 . ?
N4A Zn2A 1.979(16) . ?
Zn1A N1A 1.968(17) . ?
Zn1A C1A 2.005(15) . ?
Zn2A N2A 2.119(14) . ?
Zn2A N3A 2.162(14) . ?
Zn2A C17A 2.002(15) . ?
N1A C7A 1.372(17) . ?
N1A C12A 1.370(18) . ?
C1A C2A 1.3900 . ?
C1A C6A 1.3900 . ?
C2A H2A 0.9300 . ?
C2A C3A 1.3900 . ?
C3A H3A 0.9300 . ?
C3A C4A 1.3900 . ?
C4A H4A 0.9300 . ?
C4A C5A 1.3900 . ?
C5A H5A 0.9300 . ?
C5A C6A 1.3900 . ?
C6A H6A 0.9300 . ?
N2A C11A 1.3900 . ?
N2A C7A 1.3900 . ?
C11A H11A 0.9300 . ?
C11A C10A 1.3900 . ?
C10A H10A 0.9300 . ?
C10A C9A 1.3900 . ?
C9A H9A 0.9300 . ?
C9A C8A 1.3900 . ?
C8A H8A 0.9300 . ?
C8A C7A 1.3900 . ?
N3A C12A 1.3900 . ?
N3A C16A 1.3900 . ?
C12A C13A 1.3900 . ?
C13A H13A 0.9300 . ?
C13A C14A 1.3900 . ?
C14A H14A 0.9300 . ?
C14A C15A 1.3900 . ?
C15A H15A 0.9300 . ?
C15A C16A 1.3900 . ?
C16A H16A 0.9300 . ?
C17A C22A 1.3900 . ?
C17A C18A 1.3900 . ?
C22A H22A 0.9300 . ?
C22A C21A 1.3900 . ?
C21A H21A 0.9300 . ?
C21A C20A 1.3900 . ?
C20A H20A 0.9300 . ?
C20A C19A 1.3900 . ?
C19A H19A 0.9300 . ?
C19A C18A 1.3900 . ?
C18A H18A 0.9300 . ?

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
N7 Zn N6 104.61(8) . . ?
N7 Zn N5 103.33(8) . . ?
N5 Zn N6 87.92(8) . . ?
C33 Zn N7 123.32(9) . . ?
C33 Zn N6 116.80(8) . . ?
C33 Zn N5 114.58(9) . . ?
N8 Zn1 N1 104.65(8) . . ?
N9 Zn1 N1 103.53(8) . . ?
N9 Zn1 N8 88.78(8) . . ?
C1 Zn1 N1 113.80(9) . . ?
C1 Zn1 N8 121.51(9) . . ?
C1 Zn1 N9 120.65(9) . . ?
N2 Zn2 N4 105.66(8) . . ?
N3 Zn2 N4 102.90(8) . . ?
N3 Zn2 N2 88.93(7) . . ?
C17 Zn2 N4 118.40(9) . . ?
C17 Zn2 N2 113.14(9) . . ?
C17 Zn2 N3 123.06(9) . . ?
C12 N1 Zn1 118.88(15) . . ?
C12 N1 C7 125.2(2) . . ?
C7 N1 Zn1 115.92(15) . . ?
C44 N7 Zn 118.63(15) . . ?
C39 N7 Zn 116.04(15) . . ?
C39 N7 C44 125.3(2) . . ?
C23 N4 Zn2 117.26(15) . . ?
C28 N4 Zn2 117.85(15) . . ?
C28 N4 C23 124.6(2) . . ?
C7 N2 Zn2 122.97(15) . . ?
C7 N2 C11 118.59(19) . . ?
C11 N2 Zn2 118.41(15) . . ?
C39 N8 Zn1 122.41(15) . . ?
C43 N8 Zn1 118.49(16) . . ?
C43 N8 C39 119.0(2) . . ?
C12 N3 Zn2 122.09(15) . . ?
C16 N3 Zn2 119.03(16) . . ?
C16 N3 C12 118.81(19) . . ?
C32 N6 Zn 117.15(16) . . ?
C28 N6 Zn 123.20(15) . . ?
C28 N6 C32 118.7(2) . . ?
C44 N9 Zn1 122.86(15) . . ?
C48 N9 Zn1 118.00(16) . . ?
C48 N9 C44 118.9(2) . . ?
C23 N5 Zn 123.28(15) . . ?
C23 N5 C27 118.9(2) . . ?
C27 N5 Zn 117.77(16) . . ?
N1 C12 C13 117.7(2) . . ?
N3 C12 N1 123.7(2) . . ?
N3 C12 C13 118.5(2) . . ?
N4 C23 C24 116.4(2) . . ?
N5 C23 N4 124.2(2) . . ?
N5 C23 C24 119.4(2) . . ?
N7 C44 C45 117.9(2) . . ?
N9 C44 N7 123.1(2) . . ?
N9 C44 C45 119.0(2) . . ?
N6 C32 H 117.5 . . ?
N6 C32 C31 125.0(2) . . ?
C31 C32 H 117.5 . . ?
N1 C7 C8 117.2(2) . . ?
N2 C7 N1 123.0(2) . . ?
N2 C7 C8 119.7(2) . . ?
C18 C17 Zn2 122.45(18) . . ?
C22 C17 Zn2 122.37(19) . . ?
C22 C17 C18 115.0(2) . . ?
C34 C33 Zn 120.77(18) . . ?
C34 C33 C38 115.7(2) . . ?
C38 C33 Zn 123.55(18) . . ?
N2 C11 HA 117.9 . . ?
N2 C11 C10 124.3(2) . . ?
C10 C11 HA 117.9 . . ?
N7 C39 C40 117.5(2) . . ?
N8 C39 N7 123.5(2) . . ?
N8 C39 C40 119.0(2) . . ?
C2 C1 Zn1 120.42(19) . . ?
C6 C1 Zn1 124.13(19) . . ?
C6 C1 C2 115.5(2) . . ?
C1 C2 HB 118.6 . . ?
C3 C2 C1 122.8(2) . . ?
C3 C2 HB 118.6 . . ?
N4 C28 C29 117.2(2) . . ?
N6 C28 N4 123.4(2) . . ?
N6 C28 C29 119.4(2) . . ?
N5 C27 HC 118.0 . . ?
N5 C27 C26 124.0(2) . . ?
C26 C27 HC 118.0 . . ?
C11 C10 HD 121.1 . . ?
C11 C10 C9 117.8(2) . . ?
C9 C10 HD 121.1 . . ?
C32 C31 HE 121.4 . . ?
C32 C31 C30 117.1(2) . . ?
C30 C31 HE 121.4 . . ?
C28 C29 HF 119.8 . . ?
C30 C29 C28 120.4(2) . . ?
C30 C29 HF 119.8 . . ?
C23 C24 HG 119.8 . . ?
C25 C24 C23 120.5(2) . . ?
C25 C24 HG 119.8 . . ?
C33 C34 HH 118.8 . . ?
C35 C34 C33 122.4(2) . . ?
C35 C34 HH 118.8 . . ?
C27 C26 HI 121.0 . . ?
C27 C26 C25 118.0(2) . . ?
C25 C26 HI 121.0 . . ?
C14 C15 HJ 121.2 . . ?
C16 C15 HJ 121.2 . . ?
C16 C15 C14 117.5(2) . . ?
C15 C14 HK 120.4 . . ?
C13 C14 C15 119.2(2) . . ?
C13 C14 HK 120.4 . . ?
C10 C9 HL 120.6 . . ?
C8 C9 C10 118.8(2) . . ?
C8 C9 HL 120.6 . . ?
N3 C16 C15 124.7(2) . . ?
N3 C16 HM 117.7 . . ?
C15 C16 HM 117.7 . . ?
C7 C8 HN 119.6 . . ?
C9 C8 C7 120.8(2) . . ?
C9 C8 HN 119.6 . . ?
C12 C13 HO 119.4 . . ?
C14 C13 C12 121.2(2) . . ?
C14 C13 HO 119.4 . . ?
C39 C40 HP 119.6 . . ?
C41 C40 C39 120.8(2) . . ?
C41 C40 HP 119.6 . . ?
C17 C18 HQ 118.6 . . ?
C19 C18 C17 122.8(2) . . ?
C19 C18 HQ 118.6 . . ?
C24 C25 C26 119.1(2) . . ?
C24 C25 HR 120.5 . . ?
C26 C25 HR 120.5 . . ?
N9 C48 HS 117.8 . . ?
N9 C48 C47 124.4(2) . . ?
C47 C48 HS 117.8 . . ?
C31 C30 HT 120.4 . . ?
C29 C30 C31 119.2(2) . . ?
C29 C30 HT 120.4 . . ?
C44 C45 HU 119.6 . . ?
C46 C45 C44 120.8(2) . . ?
C46 C45 HU 119.6 . . ?
C33 C38 HV 119.0 . . ?
C37 C38 C33 122.1(3) . . ?
C37 C38 HV 119.0 . . ?
N8 C43 HW 117.9 . . ?
N8 C43 C42 124.3(2) . . ?
C42 C43 HW 117.9 . . ?
C2 C3 HX 120.1 . . ?
C4 C3 C2 119.9(3) . . ?
C4 C3 HX 120.1 . . ?
C43 C42 HY 121.2 . . ?
C43 C42 C41 117.6(2) . . ?
C41 C42 HY 121.2 . . ?
C34 C35 HZ 119.8 . . ?
C36 C35 C34 120.4(2) . . ?
C36 C35 HZ 119.8 . . ?
C17 C22 H1 118.4 . . ?
C17 C22 C21 123.1(3) . . ?
C21 C22 H1 118.4 . . ?
C40 C41 C42 119.3(2) . . ?
C40 C41 H2 120.3 . . ?
C42 C41 H2 120.3 . . ?
C1 C6 H3 118.7 . . ?
C1 C6 C5 122.6(3) . . ?
C5 C6 H3 118.7 . . ?
C54 C53 D 119.8 . . ?
C55 C53 D 119.8 3_565 . ?
C55 C53 C54 120.4(3) 3_565 . ?
C53 C54 DA 120.0 . . ?
C55 C54 C53 120.0(3) . . ?
C55 C54 DA 120.0 . . ?
C53 C55 DB 120.2 3_565 . ?
C54 C55 C53 119.7(2) . 3_565 ?
C54 C55 DB 120.2 . . ?
C38 C37 H4 120.1 . . ?
C36 C37 C38 119.8(3) . . ?
C36 C37 H4 120.1 . . ?
C45 C46 H5 120.5 . . ?
C45 C46 C47 119.0(2) . . ?
C47 C46 H5 120.5 . . ?
C35 C36 C37 119.7(2) . . ?
C35 C36 H6 120.2 . . ?
C37 C36 H6 120.2 . . ?
C18 C19 H7 120.0 . . ?
C20 C19 C18 120.0(3) . . ?
C20 C19 H7 120.0 . . ?
C19 C20 H8 120.3 . . ?
C19 C20 C21 119.5(3) . . ?
C21 C20 H8 120.3 . . ?
C48 C47 C46 117.7(2) . . ?
C48 C47 H9 121.1 . . ?
C46 C47 H9 121.1 . . ?
C22 C21 H10 120.2 . . ?
C20 C21 C22 119.6(3) . . ?
C20 C21 H10 120.2 . . ?
C3 C4 H11 120.1 . . ?
C3 C4 C5 119.7(2) . . ?
C5 C4 H11 120.1 . . ?
C6 C5 H12 120.3 . . ?
C4 C5 C6 119.4(3) . . ?
C4 C5 H12 120.3 . . ?
C56 C57 DC 120.0 . . ?
C58 C57 DC 120.0 . . ?
C58 C57 C56 120.1(3) . . ?
C57 C56 C56 119.7(2) . 2_655 ?
C57 C56 DD 120.1 . . ?
C56 C56 DD 120.1 2_655 . ?
C57 C58 C58 120.2(2) . 2_655 ?
C57 C58 DE 119.9 . . ?
C58 C58 DE 119.9 2_655 . ?
C51 C50 DF 120.7 . . ?
C49 C50 DF 120.7 . . ?
C49 C50 C51 118.6(4) . . ?
C50 C51 C50 117.7(5) 2 . ?
C50 C51 DG 121.1 . . ?
C50 C51 DG 121.1 2 . ?
C50 C49 DH 118.9 . . ?
C52 C49 C50 122.2(5) . . ?
C52 C49 DH 118.9 . . ?
C49 C52 C49 120.5(6) 2 . ?
C49 C52 DI 119.7 2 . ?
C49 C52 DI 119.7 . . ?
N7A ZnA C33A 124.4(13) . . ?
N7A ZnA N6A 107.3(12) . . ?
N7A ZnA N5A 104.8(12) . . ?
C33A ZnA N6A 115.8(12) . . ?
C33A ZnA N5A 114.4(13) . . ?
N5A ZnA N6A 81.7(9) . . ?
C44A N7A ZnA 108.0(16) . . ?
C39A N7A ZnA 105.6(16) . . ?
C39A N7A C44A 132(2) . . ?
C38A C33A ZnA 122.1(15) . . ?
C38A C33A C34A 120.0 . . ?
C34A C33A ZnA 116.1(15) . . ?
C33A C38A H38A 120.0 . . ?
C33A C38A C37A 120.0 . . ?
C37A C38A H38A 120.0 . . ?
C38A C37A H37A 120.0 . . ?
C36A C37A C38A 120.0 . . ?
C36A C37A H37A 120.0 . . ?
C37A C36A H36A 120.0 . . ?
C35A C36A C37A 120.0 . . ?
C35A C36A H36A 120.0 . . ?
C36A C35A H35A 120.0 . . ?
C36A C35A C34A 120.0 . . ?
C34A C35A H35A 120.0 . . ?
C33A C34A H34A 120.0 . . ?
C35A C34A C33A 120.0 . . ?
C35A C34A H34A 120.0 . . ?
N6A C28A C29A 120.0 . . ?
N4A C28A N6A 120.7(19) . . ?
N4A C28A C29A 109.3(17) . . ?
C28A N6A ZnA 120.6(13) . . ?
C28A N6A C32A 120.0 . . ?
C32A N6A ZnA 117.5(12) . . ?
N6A C32A H32A 120.0 . . ?
C31A C32A N6A 120.0 . . ?
C31A C32A H32A 120.0 . . ?
C32A C31A H31A 120.0 . . ?
C32A C31A C30A 120.0 . . ?
C30A C31A H31A 120.0 . . ?
C31A C30A H30A 120.0 . . ?
C29A C30A C31A 120.0 . . ?
C29A C30A H30A 120.0 . . ?
C28A C29A H29A 120.0 . . ?
C30A C29A C28A 120.0 . . ?
C30A C29A H29A 120.0 . . ?
N5A C27A H27A 120.0 . . ?
N5A C27A C26A 120.0 . . ?
C26A C27A H27A 120.0 . . ?
C27A N5A ZnA 116.1(12) . . ?
C27A N5A C23A 120.0 . . ?
C23A N5A ZnA 123.1(13) . . ?
C24A C23A N5A 120.0 . . ?
N4A C23A N5A 124.0(18) . . ?
N4A C23A C24A 110.6(17) . . ?
C23A C24A H24A 120.0 . . ?
C23A C24A C25A 120.0 . . ?
C25A C24A H24A 120.0 . . ?
C24A C25A H25A 120.0 . . ?
C24A C25A C26A 120.0 . . ?
C26A C25A H25A 120.0 . . ?
C27A C26A H26A 120.0 . . ?
C25A C26A C27A 120.0 . . ?
C25A C26A H26A 120.0 . . ?
C44A N9A C48A 120.0 . . ?
C44A N9A Zn1A 122.3(12) . . ?
C48A N9A Zn1A 117.5(12) . . ?
N7A C44A N9A 120.1(18) . . ?
N7A C44A C45A 112.1(18) . . ?
C45A C44A N9A 120.0 . . ?
C44A C45A H45A 120.0 . . ?
C44A C45A C46A 120.0 . . ?
C46A C45A H45A 120.0 . . ?
C45A C46A H46A 120.0 . . ?
C45A C46A C47A 120.0 . . ?
C47A C46A H46A 120.0 . . ?
C46A C47A H47A 120.0 . . ?
C48A C47A C46A 120.0 . . ?
C48A C47A H47A 120.0 . . ?
N9A C48A H48A 120.0 . . ?
C47A C48A N9A 120.0 . . ?
C47A C48A H48A 120.0 . . ?
C43A N8A C39A 120.0 . . ?
C43A N8A Zn1A 116.5(12) . . ?
C39A N8A Zn1A 123.4(12) . . ?
N8A C43A H43A 120.0 . . ?
C42A C43A N8A 120.0 . . ?
C42A C43A H43A 120.0 . . ?
C43A C42A H42A 120.0 . . ?
C43A C42A C41A 120.0 . . ?
C41A C42A H42A 120.0 . . ?
C42A C41A H41A 120.0 . . ?
C40A C41A C42A 120.0 . . ?
C40A C41A H41A 120.0 . . ?
C41A C40A H40A 120.0 . . ?
C41A C40A C39A 120.0 . . ?
C39A C40A H40A 120.0 . . ?
N7A C39A N8A 119.2(17) . . ?
N7A C39A C40A 113.5(18) . . ?
C40A C39A N8A 120.0 . . ?
C28A N4A Zn2A 106.2(16) . . ?
C23A N4A C28A 122(2) . . ?
C23A N4A Zn2A 111.1(18) . . ?
N9A Zn1A N8A 84.6(9) . . ?
N1A Zn1A N9A 106.1(12) . . ?
N1A Zn1A N8A 108.2(12) . . ?
N1A Zn1A C1A 131.2(14) . . ?
C1A Zn1A N9A 109.0(13) . . ?
C1A Zn1A N8A 108.0(13) . . ?
N4A Zn2A N2A 109.0(13) . . ?
N4A Zn2A N3A 102.2(12) . . ?
N4A Zn2A C17A 136.1(14) . . ?
N2A Zn2A N3A 82.7(9) . . ?
C17A Zn2A N2A 104.4(13) . . ?
C17A Zn2A N3A 109.7(14) . . ?
C7A N1A Zn1A 103.9(17) . . ?
C12A N1A Zn1A 105.8(17) . . ?
C12A N1A C7A 122(2) . . ?
C2A C1A Zn1A 125.2(18) . . ?
C2A C1A C6A 120.0 . . ?
C6A C1A Zn1A 114.7(18) . . ?
C1A C2A H2A 120.0 . . ?
C3A C2A C1A 120.0 . . ?
C3A C2A H2A 120.0 . . ?
C2A C3A H3A 120.0 . . ?
C4A C3A C2A 120.0 . . ?
C4A C3A H3A 120.0 . . ?
C3A C4A H4A 120.0 . . ?
C5A C4A C3A 120.0 . . ?
C5A C4A H4A 120.0 . . ?
C4A C5A H5A 120.0 . . ?
C4A C5A C6A 120.0 . . ?
C6A C5A H5A 120.0 . . ?
C1A C6A H6A 120.0 . . ?
C5A C6A C1A 120.0 . . ?
C5A C6A H6A 120.0 . . ?
C11A N2A Zn2A 114.7(12) . . ?
C11A N2A C7A 120.0 . . ?
C7A N2A Zn2A 125.2(13) . . ?
N2A C11A H11A 120.0 . . ?
N2A C11A C10A 120.0 . . ?
C10A C11A H11A 120.0 . . ?
C11A C10A H10A 120.0 . . ?
C9A C10A C11A 120.0 . . ?
C9A C10A H10A 120.0 . . ?
C10A C9A H9A 120.0 . . ?
C10A C9A C8A 120.0 . . ?
C8A C9A H9A 120.0 . . ?
C9A C8A H8A 120.0 . . ?
C9A C8A C7A 120.0 . . ?
C7A C8A H8A 120.0 . . ?
N1A C7A N2A 123.4(18) . . ?
N1A C7A C8A 110.2(18) . . ?
C8A C7A N2A 120.0 . . ?
C12A N3A Zn2A 121.3(13) . . ?
C12A N3A C16A 120.0 . . ?
C16A N3A Zn2A 118.0(12) . . ?
N1A C12A N3A 120.6(19) . . ?
N1A C12A C13A 107.5(17) . . ?
N3A C12A C13A 120.0 . . ?
C12A C13A H13A 120.0 . . ?
C12A C13A C14A 120.0 . . ?
C14A C13A H13A 120.0 . . ?
C13A C14A H14A 120.0 . . ?
C15A C14A C13A 120.0 . . ?
C15A C14A H14A 120.0 . . ?
C14A C15A H15A 120.0 . . ?
C16A C15A C14A 120.0 . . ?
C16A C15A H15A 120.0 . . ?
N3A C16A H16A 120.0 . . ?
C15A C16A N3A 120.0 . . ?
C15A C16A H16A 120.0 . . ?
C22A C17A Zn2A 123.3(17) . . ?
C22A C17A C18A 120.0 . . ?
C18A C17A Zn2A 116.7(17) . . ?
C17A C22A H22A 120.0 . . ?
C21A C22A C17A 120.0 . . ?
C21A C22A H22A 120.0 . . ?
C22A C21A H21A 120.0 . . ?
C22A C21A C20A 120.0 . . ?
C20A C21A H21A 120.0 . . ?
C21A C20A H20A 120.0 . . ?
C21A C20A C19A 120.0 . . ?
C19A C20A H20A 120.0 . . ?
C20A C19A H19A 120.0 . . ?
C18A C19A C20A 120.0 . . ?
C18A C19A H19A 120.0 . . ?
C17A C18A H18A 120.0 . . ?
C19A C18A C17A 120.0 . . ?
C19A C18A H18A 120.0 . . ?

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
Zn N7 C44 N9 -149.86(18) . . . . ?
Zn N7 C44 C45 30.2(3) . . . . ?
Zn N7 C39 N8 148.65(18) . . . . ?
Zn N7 C39 C40 -31.9(3) . . . . ?
Zn N6 C32 C31 166.3(2) . . . . ?
Zn N6 C28 N4 14.1(3) . . . . ?
Zn N6 C28 C29 -167.07(17) . . . . ?
Zn N5 C23 N4 -1.1(3) . . . . ?
Zn N5 C23 C24 178.66(16) . . . . ?
Zn N5 C27 C26 -176.64(19) . . . . ?
Zn C33 C34 C35 179.89(19) . . . . ?
Zn C33 C38 C37 179.6(2) . . . . ?
Zn1 N1 C12 N3 149.62(18) . . . . ?
Zn1 N1 C12 C13 -32.0(3) . . . . ?
Zn1 N1 C7 N2 -147.90(18) . . . . ?
Zn1 N1 C7 C8 32.6(3) . . . . ?
Zn1 N8 C39 N7 -6.5(3) . . . . ?
Zn1 N8 C39 C40 174.05(17) . . . . ?
Zn1 N8 C43 C42 -173.0(2) . . . . ?
Zn1 N9 C44 N7 8.8(3) . . . . ?
Zn1 N9 C44 C45 -171.28(17) . . . . ?
Zn1 N9 C48 C47 170.8(2) . . . . ?
Zn1 C1 C2 C3 -178.0(2) . . . . ?
Zn1 C1 C6 C5 178.1(3) . . . . ?
Zn2 N4 C23 N5 143.58(18) . . . . ?
Zn2 N4 C23 C24 -36.1(2) . . . . ?
Zn2 N4 C28 N6 -150.99(17) . . . . ?
Zn2 N4 C28 C29 30.2(3) . . . . ?
Zn2 N2 C7 N1 4.3(3) . . . . ?
Zn2 N2 C7 C8 -176.27(17) . . . . ?
Zn2 N2 C11 C10 175.3(2) . . . . ?
Zn2 N3 C12 N1 -7.4(3) . . . . ?
Zn2 N3 C12 C13 174.27(17) . . . . ?
Zn2 N3 C16 C15 -174.5(2) . . . . ?
Zn2 C17 C18 C19 -174.2(2) . . . . ?
Zn2 C17 C22 C21 174.8(2) . . . . ?
N1 C12 C13 C14 -177.2(2) . . . . ?
N1 C7 C8 C9 179.8(2) . . . . ?
N7 C44 C45 C46 179.9(2) . . . . ?
N7 C39 C40 C41 179.8(2) . . . . ?
N4 C23 C24 C25 178.1(2) . . . . ?
N4 C28 C29 C30 179.4(2) . . . . ?
N2 C7 C8 C9 0.3(4) . . . . ?
N2 C11 C10 C9 1.7(4) . . . . ?
N8 C39 C40 C41 -0.7(4) . . . . ?
N8 C43 C42 C41 -1.5(4) . . . . ?
N3 C12 C13 C14 1.2(4) . . . . ?
N6 C32 C31 C30 2.2(4) . . . . ?
N6 C28 C29 C30 0.6(3) . . . . ?
N9 C44 C45 C46 -0.1(4) . . . . ?
N9 C48 C47 C46 1.4(4) . . . . ?
N5 C23 C24 C25 -1.7(3) . . . . ?
N5 C27 C26 C25 -2.5(4) . . . . ?
C12 N1 C7 N2 31.3(3) . . . . ?
C12 N1 C7 C8 -148.2(2) . . . . ?
C12 N3 C16 C15 2.6(4) . . . . ?
C23 N4 C28 N6 23.0(3) . . . . ?
C23 N4 C28 C29 -155.8(2) . . . . ?
C23 N5 C27 C26 1.4(3) . . . . ?
C23 C24 C25 C26 0.5(4) . . . . ?
C44 N7 C39 N8 -29.0(4) . . . . ?
C44 N7 C39 C40 150.4(2) . . . . ?
C44 N9 C48 C47 -3.7(4) . . . . ?
C44 C45 C46 C47 -2.2(4) . . . . ?
C32 N6 C28 N4 -177.0(2) . . . . ?
C32 N6 C28 C29 1.8(3) . . . . ?
C32 C31 C30 C29 0.3(4) . . . . ?
C7 N1 C12 N3 -29.6(3) . . . . ?
C7 N1 C12 C13 148.8(2) . . . . ?
C7 N2 C11 C10 -2.5(4) . . . . ?
C17 C18 C19 C20 -0.8(4) . . . . ?
C17 C22 C21 C20 -0.5(5) . . . . ?
C33 C34 C35 C36 0.9(4) . . . . ?
C33 C38 C37 C36 0.1(4) . . . . ?
C11 N2 C7 N1 -178.0(2) . . . . ?
C11 N2 C7 C8 1.4(3) . . . . ?
C11 C10 C9 C8 0.1(4) . . . . ?
C39 N7 C44 N9 27.8(4) . . . . ?
C39 N7 C44 C45 -152.2(2) . . . . ?
C39 N8 C43 C42 3.2(4) . . . . ?
C39 C40 C41 C42 2.5(4) . . . . ?
C1 C2 C3 C4 -0.6(4) . . . . ?
C1 C6 C5 C4 0.4(5) . . . . ?
C2 C1 C6 C5 -1.4(4) . . . . ?
C2 C3 C4 C5 -0.5(4) . . . . ?
C28 N4 C23 N5 -30.5(3) . . . . ?
C28 N4 C23 C24 149.8(2) . . . . ?
C28 N6 C32 C31 -3.3(3) . . . . ?
C28 C29 C30 C31 -1.6(4) . . . . ?
C27 N5 C23 N4 -179.0(2) . . . . ?
C27 N5 C23 C24 0.7(3) . . . . ?
C27 C26 C25 C24 1.5(4) . . . . ?
C10 C9 C8 C7 -1.1(4) . . . . ?
C34 C33 C38 C37 -0.5(4) . . . . ?
C34 C35 C36 C37 -1.3(4) . . . . ?
C15 C14 C13 C12 0.5(4) . . . . ?
C14 C15 C16 N3 -0.8(4) . . . . ?
C16 N3 C12 N1 175.7(2) . . . . ?
C16 N3 C12 C13 -2.7(3) . . . . ?
C16 C15 C14 C13 -0.8(4) . . . . ?
C18 C17 C22 C21 -0.2(4) . . . . ?
C18 C19 C20 C21 0.1(4) . . . . ?
C48 N9 C44 N7 -177.0(2) . . . . ?
C48 N9 C44 C45 2.9(3) . . . . ?
C45 C46 C47 C48 1.6(4) . . . . ?
C38 C33 C34 C35 0.0(3) . . . . ?
C38 C37 C36 C35 0.9(4) . . . . ?
C43 N8 C39 N7 177.4(2) . . . . ?
C43 N8 C39 C40 -2.1(3) . . . . ?
C43 C42 C41 C40 -1.4(4) . . . . ?
C3 C4 C5 C6 0.5(5) . . . . ?
C22 C17 C18 C19 0.8(4) . . . . ?
C6 C1 C2 C3 1.5(3) . . . . ?
C53 C54 C55 C53 0.2(4) . . . 3_565 ?
C55 C53 C54 C55 -0.2(4) 3_565 . . . ?
C19 C20 C21 C22 0.5(5) . . . . ?
C56 C57 C58 C58 -0.7(6) . . . 2_655 ?
C58 C57 C56 C56 -1.0(6) . . . 2_655 ?
C50 C49 C52 C49 0.2(3) . . . 2 ?
C51 C50 C49 C52 -0.4(5) . . . . ?
C49 C50 C51 C50 0.2(2) . . . 2 ?
ZnA N7A C44A N9A -163(2) . . . . ?
ZnA N7A C44A C45A 48(3) . . . . ?
ZnA N7A C39A N8A 162(2) . . . . ?
ZnA N7A C39A C40A -48(3) . . . . ?
ZnA C33A C38A C37A 164(3) . . . . ?
ZnA C33A C34A C35A -165(3) . . . . ?
ZnA N6A C32A C31A 164(3) . . . . ?
ZnA N5A C23A C24A 170(3) . . . . ?
ZnA N5A C23A N4A -39(5) . . . . ?
N7A C44A C45A C46A 149(4) . . . . ?
C33A C38A C37A C36A 0.0 . . . . ?
C38A C33A C34A C35A 0.0 . . . . ?
C38A C37A C36A C35A 0.0 . . . . ?
C37A C36A C35A C34A 0.0 . . . . ?
C36A C35A C34A C33A 0.0 . . . . ?
C34A C33A C38A C37A 0.0 . . . . ?
C28A N6A C32A C31A 0.0 . . . . ?
N6A C28A C29A C30A 0.0 . . . . ?
N6A C28A N4A C23A -38(5) . . . . ?
N6A C28A N4A Zn2A -167(2) . . . . ?
N6A C32A C31A C30A 0.0 . . . . ?
C32A C31A C30A C29A 0.0 . . . . ?
C31A C30A C29A C28A 0.0 . . . . ?
C29A C28A N6A ZnA -164(3) . . . . ?
C29A C28A N6A C32A 0.0 . . . . ?
C29A C28A N4A C23A 176(3) . . . . ?
C29A C28A N4A Zn2A 48(3) . . . . ?
C27A N5A C23A C24A 0.0 . . . . ?
C27A N5A C23A N4A 152(4) . . . . ?
N5A C27A C26A C25A 0.0 . . . . ?
N5A C23A C24A C25A 0.0 . . . . ?
N5A C23A N4A C28A 30(5) . . . . ?
N5A C23A N4A Zn2A 156(3) . . . . ?
C23A C24A C25A C26A 0.0 . . . . ?
C24A C23A N4A C28A -176(3) . . . . ?
C24A C23A N4A Zn2A -50(3) . . . . ?
C24A C25A C26A C27A 0.0 . . . . ?
C26A C27A N5A ZnA -171(3) . . . . ?
C26A C27A N5A C23A 0.0 . . . . ?
N9A C44A C45A C46A 0.0 . . . . ?
C44A N7A C39A N8A 29(6) . . . . ?
C44A N7A C39A C40A 179(4) . . . . ?
C44A N9A C48A C47A 0.0 . . . . ?
C44A C45A C46A C47A 0.0 . . . . ?
C45A C46A C47A C48A 0.0 . . . . ?
C46A C47A C48A N9A 0.0 . . . . ?
C48A N9A C44A N7A -147(4) . . . . ?
C48A N9A C44A C45A 0.0 . . . . ?
N8A C43A C42A C41A 0.0 . . . . ?
C43A N8A C39A N7A 148(4) . . . . ?
C43A N8A C39A C40A 0.0 . . . . ?
C43A C42A C41A C40A 0.0 . . . . ?
C42A C41A C40A C39A 0.0 . . . . ?
C41A C40A C39A N7A -150(4) . . . . ?
C41A C40A C39A N8A 0.0 . . . . ?
C39A N7A C44A N9A -31(6) . . . . ?
C39A N7A C44A C45A -180(4) . . . . ?
C39A N8A C43A C42A 0.0 . . . . ?
N4A C28A N6A ZnA 54(4) . . . . ?
N4A C28A N6A C32A -142(4) . . . . ?
N4A C28A C29A C30A 146(4) . . . . ?
N4A C23A C24A C25A -155(4) . . . . ?
Zn1A N9A C44A N7A 39(4) . . . . ?
Zn1A N9A C44A C45A -175(3) . . . . ?
Zn1A N9A C48A C47A 175(3) . . . . ?
Zn1A N8A C43A C42A -176(3) . . . . ?
Zn1A N8A C39A N7A -35(4) . . . . ?
Zn1A N8A C39A C40A 176(3) . . . . ?
Zn1A N1A C7A N2A -154(3) . . . . ?
Zn1A N1A C7A C8A 54(3) . . . . ?
Zn1A N1A C12A N3A 162(2) . . . . ?
Zn1A N1A C12A C13A -55(2) . . . . ?
Zn1A C1A C2A C3A -179(5) . . . . ?
Zn1A C1A C6A C5A 179(4) . . . . ?
Zn2A N2A C11A C10A 176(3) . . . . ?
Zn2A N2A C7A N1A 35(5) . . . . ?
Zn2A N2A C7A C8A -176(3) . . . . ?
Zn2A N3A C12A N1A -51(4) . . . . ?
Zn2A N3A C12A C13A 170(3) . . . . ?
Zn2A N3A C16A C15A -171(3) . . . . ?
Zn2A C17A C22A C21A -179(5) . . . . ?
Zn2A C17A C18A C19A 179(4) . . . . ?
N1A C12A C13A C14A -143(3) . . . . ?
C1A C2A C3A C4A 0.0 . . . . ?
C2A C1A C6A C5A 0.0 . . . . ?
C2A C3A C4A C5A 0.0 . . . . ?
C3A C4A C5A C6A 0.0 . . . . ?
C4A C5A C6A C1A 0.0 . . . . ?
C6A C1A C2A C3A 0.0 . . . . ?
N2A C11A C10A C9A 0.0 . . . . ?
C11A N2A C7A N1A -149(4) . . . . ?
C11A N2A C7A C8A 0.0 . . . . ?
C11A C10A C9A C8A 0.0 . . . . ?
C10A C9A C8A C7A 0.0 . . . . ?
C9A C8A C7A N1A 153(4) . . . . ?
C9A C8A C7A N2A 0.0 . . . . ?
C7A N1A C12A N3A 44(4) . . . . ?
C7A N1A C12A C13A -173(3) . . . . ?
C7A N2A C11A C10A 0.0 . . . . ?
N3A C12A C13A C14A 0.0 . . . . ?
C12A N1A C7A N2A -35(5) . . . . ?
C12A N1A C7A C8A 174(3) . . . . ?
C12A N3A C16A C15A 0.0 . . . . ?
C12A C13A C14A C15A 0.0 . . . . ?
C13A C14A C15A C16A 0.0 . . . . ?
C14A C15A C16A N3A 0.0 . . . . ?
C16A N3A C12A N1A 138(4) . . . . ?
C16A N3A C12A C13A 0.0 . . . . ?
C17A C22A C21A C20A 0.0 . . . . ?
C22A C17A C18A C19A 0.0 . . . . ?
C22A C21A C20A C19A 0.0 . . . . ?
C21A C20A C19A C18A 0.0 . . . . ?
C20A C19A C18A C17A 0.0 . . . . ?
C18A C17A C22A C21A 0.0 . . . . ?

_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 1.102
_oxdiff_exptl_absorpt_empirical_full_min 0.937
