# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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. 
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#######################################################################

data_complex2a
_database_code_depnum_ccdc_archive 'CCDC 2444573'
loop_
_audit_author_name
_audit_author_address
'Xu-Qiong Xiao'
;Hangzhou Normal University
China
;
_audit_update_record             
;
2025-04-17 deposited with the CCDC.	2025-05-06 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT415_mo190403c           
;
PROBLEM: Short Inter D-H..H-X       H1BB     ..H4A      .       1.40 Ang.
RESPONSE: Due to the disordered solvent molecules.
;
_vrf_PLAT420_mo190403c           
;
PROBLEM: D-H Bond Without Acceptor  O3       --H3B      .     Please Check
RESPONSE:  Due to the disordered solvent molecules that have been
 removed by the SQUEEZE algorithm.
;
# end Validation Reply Form
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C32 H48 B18 N4 O8 Zn3, 4(C4 H8 O), 2(H2 O), 0.5[], 0.5[]'
_chemical_formula_sum            'C48 H84 B18 N4 O14 Zn3'
_chemical_formula_weight         1331.88
_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'
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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        C2/c
_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                   31.280(3)
_cell_length_b                   13.2146(11)
_cell_length_c                   22.686(4)
_cell_angle_alpha                90
_cell_angle_beta                 128.651(2)
_cell_angle_gamma                90
_cell_volume                     7323.3(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3384
_cell_measurement_temperature    106.55
_cell_measurement_theta_max      23.77
_cell_measurement_theta_min      2.36
_shelx_estimated_absorpt_T_max   0.869
_shelx_estimated_absorpt_T_min   0.861
_exptl_absorpt_coefficient_mu    1.029
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8710
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0642 before and 0.0556 after correction.
The Ratio of minimum to maximum transmission is 0.8710.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.208
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2768
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0810
_diffrn_reflns_av_unetI/netI     0.0950
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            29602
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.332
_diffrn_reflns_theta_min         1.667
_diffrn_ambient_temperature      106.55
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5741
_reflns_number_total             9077
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_refine_diff_density_max         0.617
_refine_diff_density_min         -0.556
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     422
_refine_ls_number_reflns         9077
_refine_ls_number_restraints     475
_refine_ls_R_factor_all          0.0974
_refine_ls_R_factor_gt           0.0501
_refine_ls_restrained_S_all      0.985
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0544P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1088
_refine_ls_wR_factor_ref         0.1264
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 B9-H7B
 1.2 with sigma of 0.02
 B7-H7B
 1.2 with sigma of 0.02
 C18-C19 \\sim C18-C19A
 with sigma of 0.02
 C19-C20 \\sim C19A-C20
 with sigma of 0.02
 C22-C23 \\sim C22-C23A
 with sigma of 0.02
 C23-C24 \\sim C23A-C24
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(H18C)=Sof(H18D)=Sof(C19A)=Sof(H19C)=Sof(H19D)=1-FVAR(1)
 Sof(H18A)=Sof(H18B)=Sof(C19)=Sof(H19A)=Sof(H19B)=FVAR(1)
 Sof(H22C)=Sof(H22D)=Sof(H24C)=Sof(H24D)=Sof(C23A)=Sof(H23C)=Sof(H23D)=1-FVAR(2)
 Sof(H22A)=Sof(H22B)=Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(H24A)=Sof(H24B)=FVAR(2)
5.a Free rotating group:
 O8(H8B,H8C)
5.b Rotating group:
 O3(H3A,H3B), O4(H4A,H4B)
5.c Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C18(H18A,H18B), C18(H18C,H18D), C19(H19A,H19B), C19A(H19C,
 H19D), C20(H20A,H20B), C21(H21A,H21B), C22(H22A,H22B), C22(H22C,H22D),
 C23(H23A,H23B), C24(H24A,H24B), C24(H24C,H24D), C23A(H23C,H23D)
5.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C6(H6), C7(H7), C8(H8), C10(H10), C12(H12), C13(H13),
 C14(H14), C15(H15)
5.e Boron cage BH refined with riding coordinates:
 B1(H1), B2(H2), B3(H3C), B4(H4), B5(H5A), B6(H6A), B7(H7A), B8(H8A), B9(H9)
;
_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
Zn1 Zn 0.54242(2) 0.36404(3) 0.38203(2) 0.01654(10) Uani 1 1 d . . . . .
Zn2 Zn 0.500000 0.51570(4) 0.250000 0.01650(13) Uani 1 2 d S T P . .
O1 O 0.47214(8) 0.40023(15) 0.28225(12) 0.0197(5) Uani 1 1 d . . . . .
O2 O 0.56540(8) 0.49470(15) 0.36686(11) 0.0180(5) Uani 1 1 d . . . . .
O3 O 0.52078(9) 0.40872(16) 0.44662(12) 0.0224(5) Uani 1 1 d . . . . .
H3A H 0.498826 0.462548 0.426109 0.034 Uiso 1 1 d R U . . .
H3B H 0.549796 0.431433 0.491377 0.034 Uiso 1 1 d R U . . .
O4 O 0.53702(10) 0.62140(17) 0.22924(13) 0.0297(6) Uani 1 1 d . . . . .
H4A H 0.524329 0.682684 0.226548 0.045 Uiso 1 1 d R U . . .
H4B H 0.527083 0.611971 0.183518 0.045 Uiso 1 1 d R U . . .
N1 N 0.52389(10) 0.21425(18) 0.35787(14) 0.0179(6) Uani 1 1 d . . . . .
N2 N 0.62101(10) 0.31163(18) 0.44953(14) 0.0174(5) Uani 1 1 d . . . . .
C1 C 0.56942(12) 0.1461(2) 0.40630(18) 0.0190(7) Uani 1 1 d . . . . .
C2 C 0.62633(12) 0.2038(2) 0.46080(17) 0.0191(7) Uani 1 1 d . . . . .
C3 C 0.47541(13) 0.1797(2) 0.30717(17) 0.0204(7) Uani 1 1 d . . . . .
H3 H 0.471152 0.108231 0.302410 0.024 Uiso 1 1 calc R U . . .
C4 C 0.42681(12) 0.2404(2) 0.25675(17) 0.0192(7) Uani 1 1 d . . . . .
C5 C 0.37645(13) 0.1889(3) 0.21614(18) 0.0240(7) Uani 1 1 d . . . . .
H5 H 0.376439 0.117595 0.221469 0.029 Uiso 1 1 calc R U . . .
C6 C 0.32724(13) 0.2389(3) 0.16892(18) 0.0277(8) Uani 1 1 d . . . . .
H6 H 0.293703 0.202732 0.142566 0.033 Uiso 1 1 calc R U . . .
C7 C 0.32729(13) 0.3425(3) 0.16040(18) 0.0241(7) Uani 1 1 d . . . . .
H7 H 0.293530 0.377709 0.127940 0.029 Uiso 1 1 calc R U . . .
C8 C 0.37581(12) 0.3951(3) 0.19850(17) 0.0204(7) Uani 1 1 d . . . . .
H8 H 0.374785 0.466272 0.191638 0.024 Uiso 1 1 calc R U . . .
C25 C 0.42658(12) 0.3468(2) 0.24703(17) 0.0183(7) Uani 1 1 d . . . . .
C10 C 0.66340(12) 0.3686(2) 0.47900(17) 0.0194(6) Uani 1 1 d . . . . .
H10 H 0.698264 0.336730 0.509528 0.023 Uiso 1 1 calc R U . . .
C11 C 0.66213(12) 0.4778(2) 0.46924(17) 0.0188(7) Uani 1 1 d . . . . .
C12 C 0.71303(13) 0.5267(2) 0.51679(19) 0.0265(8) Uani 1 1 d . . . . .
H12 H 0.744990 0.487615 0.551400 0.032 Uiso 1 1 calc R U . . .
C13 C 0.71777(14) 0.6300(3) 0.5145(2) 0.0306(8) Uani 1 1 d . . . . .
H13 H 0.752582 0.661680 0.547267 0.037 Uiso 1 1 calc R U . . .
C14 C 0.67100(14) 0.6875(3) 0.4637(2) 0.0290(8) Uani 1 1 d . . . . .
H14 H 0.673784 0.758987 0.462507 0.035 Uiso 1 1 calc R U . . .
C15 C 0.62074(13) 0.6412(2) 0.41515(18) 0.0219(7) Uani 1 1 d . . . . .
H15 H 0.589339 0.681368 0.380224 0.026 Uiso 1 1 calc R U . . .
C16 C 0.61471(12) 0.5360(2) 0.41598(17) 0.0179(6) Uani 1 1 d . . . . .
B1 B 0.62925(16) 0.0435(3) 0.5409(2) 0.0278(9) Uani 1 1 d . . . . .
H1 H 0.635027 0.011299 0.591085 0.033 Uiso 1 1 calc R U . . .
B2 B 0.61426(16) -0.0348(3) 0.4656(2) 0.0292(9) Uani 1 1 d . . . . .
H2 H 0.609129 -0.118718 0.465589 0.035 Uiso 1 1 calc R U . . .
B3 B 0.56459(15) 0.0471(3) 0.4512(2) 0.0230(8) Uani 1 1 d . . . . .
H3C H 0.526949 0.019931 0.442096 0.028 Uiso 1 1 calc R U . . .
B4 B 0.59681(15) 0.1605(3) 0.5004(2) 0.0213(8) Uani 1 1 d . . . . .
H4 H 0.580083 0.209202 0.522162 0.026 Uiso 1 1 calc R U . . .
B5 B 0.66742(15) 0.1480(3) 0.5488(2) 0.0256(8) Uani 1 1 d . . . . .
H5A H 0.697769 0.186984 0.604162 0.031 Uiso 1 1 calc R U . . .
B6 B 0.67989(16) 0.0291(3) 0.5279(2) 0.0313(9) Uani 1 1 d . . . . .
H6A H 0.719574 -0.010958 0.570302 0.038 Uiso 1 1 calc R U . . .
B7 B 0.57418(16) 0.0352(3) 0.3813(2) 0.0248(8) Uani 1 1 d D . . . .
H7A H 0.547869 0.023565 0.318824 0.030 Uiso 1 1 calc R U . . .
H7B H 0.6112(10) 0.067(3) 0.382(3) 0.14(2) Uiso 1 1 d D . . . .
B8 B 0.67641(15) 0.1358(3) 0.4783(2) 0.0254(8) Uani 1 1 d . . . . .
H8A H 0.700619 0.173729 0.463541 0.030 Uiso 1 1 calc R U . . .
B9 B 0.64710(16) 0.0139(3) 0.4302(2) 0.0277(9) Uani 1 1 d D . . . .
H9 H 0.658448 -0.014008 0.395026 0.033 Uiso 1 1 calc R U . . .
O5 O 0.46664(10) 0.30044(17) 0.48351(14) 0.0310(6) Uani 1 1 d . . . . .
C17 C 0.44815(17) 0.1990(3) 0.4536(3) 0.0438(10) Uani 1 1 d . . . . .
H17A H 0.454127 0.153049 0.492594 0.053 Uiso 1 1 calc R U . . .
H17B H 0.468242 0.172091 0.436371 0.053 Uiso 1 1 calc R U . . .
C18 C 0.38810(19) 0.2080(3) 0.3883(2) 0.0552(12) Uani 1 1 d D . . . .
H18A H 0.379891 0.174639 0.343196 0.066 Uiso 0.590(12) 1 calc R U P A 1
H18B H 0.366419 0.174154 0.400841 0.066 Uiso 0.590(12) 1 calc R U P A 1
H18C H 0.382036 0.225094 0.341141 0.066 Uiso 0.410(12) 1 calc R U P A 2
H18D H 0.368546 0.144297 0.380781 0.066 Uiso 0.410(12) 1 calc R U P A 2
C19 C 0.3738(3) 0.3136(5) 0.3730(4) 0.043(2) Uani 0.590(12) 1 d D . P A 1
H19A H 0.335945 0.325858 0.354389 0.052 Uiso 0.590(12) 1 calc R U P A 1
H19B H 0.378027 0.340854 0.336303 0.052 Uiso 0.590(12) 1 calc R U P A 1
C19A C 0.3702(4) 0.2900(7) 0.4114(6) 0.038(3) Uani 0.410(12) 1 d D . P A 2
H19C H 0.360973 0.264184 0.443145 0.045 Uiso 0.410(12) 1 calc R U P A 2
H19D H 0.337854 0.324811 0.366871 0.045 Uiso 0.410(12) 1 calc R U P A 2
C20 C 0.41799(17) 0.3593(3) 0.4551(3) 0.0484(11) Uani 1 1 d D . . . .
H20A H 0.424051 0.432223 0.452710 0.058 Uiso 1 1 calc R U . A 1
H20B H 0.406716 0.350062 0.486964 0.058 Uiso 1 1 calc R U . A 1
O6 O 0.35193(11) 0.5624(2) 0.32520(16) 0.0534(8) Uani 1 1 d . . . . .
C21 C 0.33227(18) 0.5884(4) 0.3651(3) 0.0574(13) Uani 1 1 d . . . . .
H21A H 0.343210 0.658292 0.384902 0.069 Uiso 1 1 calc R U . . .
H21B H 0.347210 0.541576 0.408023 0.069 Uiso 1 1 calc R U . . .
C22 C 0.2715(2) 0.5798(6) 0.3099(4) 0.099(2) Uani 1 1 d D . . . .
H22A H 0.253644 0.631121 0.319865 0.119 Uiso 0.824(12) 1 calc R U P B 1
H22B H 0.259105 0.511601 0.311334 0.119 Uiso 0.824(12) 1 calc R U P B 1
H22C H 0.254430 0.647012 0.289281 0.119 Uiso 0.176(12) 1 calc R U P B 2
H22D H 0.256714 0.549333 0.333711 0.119 Uiso 0.176(12) 1 calc R U P B 2
C23 C 0.2595(2) 0.5991(8) 0.2348(4) 0.094(3) Uani 0.824(12) 1 d D . P B 1
H23A H 0.224024 0.569272 0.192244 0.113 Uiso 0.824(12) 1 calc R U P B 1
H23B H 0.259563 0.672305 0.225602 0.113 Uiso 0.824(12) 1 calc R U P B 1
C24 C 0.30651(18) 0.5459(4) 0.2471(3) 0.0684(16) Uani 1 1 d D . . . .
H24A H 0.298778 0.472689 0.236306 0.082 Uiso 0.824(12) 1 calc R U P B 1
H24B H 0.314148 0.574420 0.214148 0.082 Uiso 0.824(12) 1 calc R U P B 1
H24C H 0.315170 0.493094 0.225010 0.082 Uiso 0.176(12) 1 calc R U P B 2
H24D H 0.296322 0.609040 0.217541 0.082 Uiso 0.176(12) 1 calc R U P B 2
O8 O 0.45888(10) 0.58155(18) 0.38583(14) 0.0286(6) Uani 1 1 d G . . . .
H8B H 0.472004 0.629465 0.419234 0.043 Uiso 1 1 d G U . . .
H8C H 0.425077 0.574773 0.368327 0.043 Uiso 1 1 d G U . . .
C23A C 0.2614(9) 0.512(2) 0.2488(14) 0.059(8) Uani 0.176(12) 1 d D . P B 2
H23C H 0.265168 0.439448 0.262533 0.071 Uiso 0.176(12) 1 calc R U P B 2
H23D H 0.224835 0.523617 0.199767 0.071 Uiso 0.176(12) 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 Zn2 3.1279(6) . ?
Zn1 O1 1.992(2) . ?
Zn1 O2 1.981(2) . ?
Zn1 O3 2.048(2) . ?
Zn1 N1 2.039(2) . ?
Zn1 N2 2.041(2) . ?
Zn2 O1 2.102(2) 2_655 ?
Zn2 O1 2.102(2) . ?
Zn2 O2 2.125(2) . ?
Zn2 O2 2.125(2) 2_655 ?
Zn2 O4 2.048(2) . ?
Zn2 O4 2.048(2) 2_655 ?
O1 C25 1.321(4) . ?
O2 C16 1.331(3) . ?
O3 H3A 0.8916 . ?
O3 H3B 0.8909 . ?
O4 H4A 0.8870 . ?
O4 H4B 0.8863 . ?
N1 C1 1.446(4) . ?
N1 C3 1.286(4) . ?
N2 C2 1.439(4) . ?
N2 C10 1.290(4) . ?
C1 C2 1.591(4) . ?
C1 B3 1.721(5) . ?
C1 B4 1.745(5) . ?
C1 B7 1.611(5) . ?
C2 B4 1.739(5) . ?
C2 B5 1.725(5) . ?
C2 B8 1.626(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.446(4) . ?
C4 C5 1.407(4) . ?
C4 C25 1.423(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.376(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.383(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.377(4) . ?
C8 H8 0.9500 . ?
C8 C25 1.399(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.457(4) . ?
C11 C12 1.404(4) . ?
C11 C16 1.419(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.377(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.393(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.378(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.404(4) . ?
B1 H1 1.1200 . ?
B1 B2 1.790(6) . ?
B1 B3 1.758(5) . ?
B1 B4 1.760(5) . ?
B1 B5 1.760(5) . ?
B1 B6 1.792(6) . ?
B2 H2 1.1200 . ?
B2 B3 1.749(5) . ?
B2 B6 1.816(6) . ?
B2 B7 1.758(5) . ?
B2 B9 1.774(6) . ?
B3 H3C 1.1200 . ?
B3 B4 1.760(5) . ?
B3 B7 1.795(6) . ?
B4 H4 1.1200 . ?
B4 B5 1.755(5) . ?
B5 H5A 1.1200 . ?
B5 B6 1.755(6) . ?
B5 B8 1.796(6) . ?
B6 H6A 1.1200 . ?
B6 B8 1.764(6) . ?
B6 B9 1.778(6) . ?
B7 H7A 1.1200 . ?
B7 H7B 1.23(2) . ?
B7 B9 1.831(6) . ?
B8 H8A 1.1200 . ?
B8 B9 1.837(6) . ?
B9 H7B 1.19(2) . ?
B9 H9 1.1200 . ?
O5 C17 1.450(4) . ?
O5 C20 1.453(4) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.503(6) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 H18C 0.9900 . ?
C18 H18D 0.9900 . ?
C18 C19 1.440(8) . ?
C18 C19A 1.458(10) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.590(8) . ?
C19A H19C 0.9900 . ?
C19A H19D 0.9900 . ?
C19A C20 1.484(9) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
O6 C21 1.418(5) . ?
O6 C24 1.436(5) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.490(6) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 H22C 0.9900 . ?
C22 H22D 0.9900 . ?
C22 C23 1.520(9) . ?
C22 C23A 1.512(17) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.491(7) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 H24C 0.9900 . ?
C24 H24D 0.9900 . ?
C24 C23A 1.504(17) . ?
O8 H8B 0.8689 . ?
O8 H8C 0.8712 . ?
C23A H23C 0.9900 . ?
C23A H23D 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 Zn2 41.51(6) . . ?
O1 Zn1 O3 96.92(9) . . ?
O1 Zn1 N1 90.05(9) . . ?
O1 Zn1 N2 153.02(10) . . ?
O2 Zn1 Zn2 42.12(6) . . ?
O2 Zn1 O1 81.72(8) . . ?
O2 Zn1 O3 101.01(9) . . ?
O2 Zn1 N1 150.73(9) . . ?
O2 Zn1 N2 91.62(9) . . ?
O3 Zn1 Zn2 111.62(6) . . ?
N1 Zn1 Zn2 119.03(7) . . ?
N1 Zn1 O3 107.86(10) . . ?
N1 Zn1 N2 83.07(10) . . ?
N2 Zn1 Zn2 121.85(7) . . ?
N2 Zn1 O3 110.03(10) . . ?
Zn1 Zn2 Zn1 100.31(2) . 2_655 ?
O1 Zn2 Zn1 81.27(6) 2_655 . ?
O1 Zn2 Zn1 38.91(6) . . ?
O1 Zn2 Zn1 81.27(6) . 2_655 ?
O1 Zn2 Zn1 38.90(6) 2_655 2_655 ?
O1 Zn2 O1 86.93(12) . 2_655 ?
O1 Zn2 O2 75.90(8) 2_655 2_655 ?
O1 Zn2 O2 93.10(8) . 2_655 ?
O1 Zn2 O2 75.90(8) . . ?
O1 Zn2 O2 93.10(8) 2_655 . ?
O2 Zn2 Zn1 38.71(5) 2_655 2_655 ?
O2 Zn2 Zn1 127.81(6) . 2_655 ?
O2 Zn2 Zn1 38.70(5) . . ?
O2 Zn2 Zn1 127.81(6) 2_655 . ?
O2 Zn2 O2 164.99(11) 2_655 . ?
O4 Zn2 Zn1 133.99(7) 2_655 2_655 ?
O4 Zn2 Zn1 100.34(6) 2_655 . ?
O4 Zn2 Zn1 133.99(7) . . ?
O4 Zn2 Zn1 100.33(6) . 2_655 ?
O4 Zn2 O1 89.90(9) 2_655 . ?
O4 Zn2 O1 89.90(9) . 2_655 ?
O4 Zn2 O1 172.67(9) 2_655 2_655 ?
O4 Zn2 O1 172.67(9) . . ?
O4 Zn2 O2 97.69(9) 2_655 2_655 ?
O4 Zn2 O2 92.54(9) 2_655 . ?
O4 Zn2 O2 92.54(9) . 2_655 ?
O4 Zn2 O2 97.69(9) . . ?
O4 Zn2 O4 94.00(13) 2_655 . ?
Zn1 O1 Zn2 99.59(9) . . ?
C25 O1 Zn1 124.55(19) . . ?
C25 O1 Zn2 134.61(19) . . ?
Zn1 O2 Zn2 99.18(9) . . ?
C16 O2 Zn1 124.65(19) . . ?
C16 O2 Zn2 134.43(19) . . ?
Zn1 O3 H3A 110.3 . . ?
Zn1 O3 H3B 110.8 . . ?
H3A O3 H3B 103.3 . . ?
Zn2 O4 H4A 110.2 . . ?
Zn2 O4 H4B 109.7 . . ?
H4A O4 H4B 103.5 . . ?
C1 N1 Zn1 114.87(19) . . ?
C3 N1 Zn1 124.3(2) . . ?
C3 N1 C1 120.7(3) . . ?
C2 N2 Zn1 114.88(19) . . ?
C10 N2 Zn1 123.9(2) . . ?
C10 N2 C2 121.2(3) . . ?
N1 C1 C2 112.6(2) . . ?
N1 C1 B3 120.9(2) . . ?
N1 C1 B4 111.1(2) . . ?
N1 C1 B7 124.3(3) . . ?
C2 C1 B3 111.9(2) . . ?
C2 C1 B4 62.7(2) . . ?
C2 C1 B7 113.9(2) . . ?
B3 C1 B4 61.0(2) . . ?
B7 C1 B3 65.1(2) . . ?
B7 C1 B4 116.5(3) . . ?
N2 C2 C1 112.8(2) . . ?
N2 C2 B4 112.2(2) . . ?
N2 C2 B5 123.3(3) . . ?
N2 C2 B8 125.3(3) . . ?
C1 C2 B4 63.0(2) . . ?
C1 C2 B5 111.0(2) . . ?
C1 C2 B8 111.4(3) . . ?
B5 C2 B4 60.9(2) . . ?
B8 C2 B4 115.7(2) . . ?
B8 C2 B5 64.7(2) . . ?
N1 C3 H3 117.3 . . ?
N1 C3 C4 125.4(3) . . ?
C4 C3 H3 117.3 . . ?
C5 C4 C3 116.3(3) . . ?
C5 C4 C25 118.8(3) . . ?
C25 C4 C3 124.9(3) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 C4 121.9(3) . . ?
C6 C5 H5 119.1 . . ?
C5 C6 H6 120.5 . . ?
C5 C6 C7 119.0(3) . . ?
C7 C6 H6 120.5 . . ?
C6 C7 H7 119.7 . . ?
C8 C7 C6 120.6(3) . . ?
C8 C7 H7 119.7 . . ?
C7 C8 H8 119.1 . . ?
C7 C8 C25 121.9(3) . . ?
C25 C8 H8 119.1 . . ?
O1 C25 C4 122.4(3) . . ?
O1 C25 C8 119.9(3) . . ?
C8 C25 C4 117.8(3) . . ?
N2 C10 H10 117.4 . . ?
N2 C10 C11 125.3(3) . . ?
C11 C10 H10 117.4 . . ?
C12 C11 C10 115.4(3) . . ?
C12 C11 C16 119.0(3) . . ?
C16 C11 C10 125.6(3) . . ?
C11 C12 H12 119.2 . . ?
C13 C12 C11 121.6(3) . . ?
C13 C12 H12 119.2 . . ?
C12 C13 H13 120.3 . . ?
C12 C13 C14 119.3(3) . . ?
C14 C13 H13 120.3 . . ?
C13 C14 H14 119.9 . . ?
C15 C14 C13 120.2(3) . . ?
C15 C14 H14 119.9 . . ?
C14 C15 H15 119.2 . . ?
C14 C15 C16 121.7(3) . . ?
C16 C15 H15 119.2 . . ?
O2 C16 C11 122.6(3) . . ?
O2 C16 C15 119.3(3) . . ?
C15 C16 C11 118.1(3) . . ?
B2 B1 H1 122.0 . . ?
B2 B1 B6 60.9(2) . . ?
B3 B1 H1 121.7 . . ?
B3 B1 B2 59.1(2) . . ?
B3 B1 B4 60.0(2) . . ?
B3 B1 B5 108.3(3) . . ?
B3 B1 B6 108.0(3) . . ?
B4 B1 H1 122.6 . . ?
B4 B1 B2 106.8(3) . . ?
B4 B1 B5 59.8(2) . . ?
B4 B1 B6 106.8(3) . . ?
B5 B1 H1 121.7 . . ?
B5 B1 B2 108.0(3) . . ?
B5 B1 B6 59.2(2) . . ?
B6 B1 H1 121.9 . . ?
B1 B2 H2 121.7 . . ?
B1 B2 B6 59.6(2) . . ?
B3 B2 B1 59.6(2) . . ?
B3 B2 H2 120.2 . . ?
B3 B2 B6 107.3(3) . . ?
B3 B2 B7 61.6(2) . . ?
B3 B2 B9 112.8(3) . . ?
B6 B2 H2 123.5 . . ?
B7 B2 B1 108.5(3) . . ?
B7 B2 H2 121.0 . . ?
B7 B2 B6 107.0(3) . . ?
B7 B2 B9 62.4(2) . . ?
B9 B2 B1 109.9(3) . . ?
B9 B2 H2 118.8 . . ?
B9 B2 B6 59.4(2) . . ?
C1 B3 B1 104.1(3) . . ?
C1 B3 B2 100.7(3) . . ?
C1 B3 H3C 127.3 . . ?
C1 B3 B4 60.1(2) . . ?
C1 B3 B7 54.49(19) . . ?
B1 B3 H3C 121.5 . . ?
B1 B3 B4 60.0(2) . . ?
B1 B3 B7 108.3(3) . . ?
B2 B3 B1 61.4(2) . . ?
B2 B3 H3C 123.0 . . ?
B2 B3 B4 108.6(3) . . ?
B2 B3 B7 59.5(2) . . ?
B4 B3 H3C 120.6 . . ?
B4 B3 B7 106.8(3) . . ?
B7 B3 H3C 123.0 . . ?
C1 B4 B1 103.0(3) . . ?
C1 B4 B3 58.8(2) . . ?
C1 B4 H4 126.5 . . ?
C1 B4 B5 102.7(3) . . ?
C2 B4 C1 54.33(18) . . ?
C2 B4 B1 103.9(3) . . ?
C2 B4 B3 103.4(3) . . ?
C2 B4 H4 125.7 . . ?
C2 B4 B5 59.2(2) . . ?
B1 B4 H4 123.4 . . ?
B3 B4 B1 59.9(2) . . ?
B3 B4 H4 121.9 . . ?
B5 B4 B1 60.1(2) . . ?
B5 B4 B3 108.4(3) . . ?
B5 B4 H4 122.0 . . ?
C2 B5 B1 104.5(3) . . ?
C2 B5 B4 59.9(2) . . ?
C2 B5 H5A 126.7 . . ?
C2 B5 B6 101.6(3) . . ?
C2 B5 B8 54.96(19) . . ?
B1 B5 H5A 121.4 . . ?
B1 B5 B8 108.2(3) . . ?
B4 B5 B1 60.1(2) . . ?
B4 B5 H5A 120.8 . . ?
B4 B5 B8 106.7(3) . . ?
B6 B5 B1 61.3(2) . . ?
B6 B5 B4 108.7(3) . . ?
B6 B5 H5A 122.6 . . ?
B6 B5 B8 59.6(2) . . ?
B8 B5 H5A 123.1 . . ?
B1 B6 B2 59.5(2) . . ?
B1 B6 H6A 121.9 . . ?
B2 B6 H6A 123.8 . . ?
B5 B6 B1 59.5(2) . . ?
B5 B6 B2 107.0(3) . . ?
B5 B6 H6A 120.3 . . ?
B5 B6 B8 61.4(2) . . ?
B5 B6 B9 112.6(3) . . ?
B8 B6 B1 108.1(3) . . ?
B8 B6 B2 106.6(3) . . ?
B8 B6 H6A 121.2 . . ?
B8 B6 B9 62.5(2) . . ?
B9 B6 B1 109.6(3) . . ?
B9 B6 B2 59.1(2) . . ?
B9 B6 H6A 119.0 . . ?
C1 B7 B2 104.8(3) . . ?
C1 B7 B3 60.4(2) . . ?
C1 B7 H7A 114.4 . . ?
C1 B7 H7B 89(3) . . ?
C1 B7 B9 106.3(3) . . ?
B2 B7 B3 59.0(2) . . ?
B2 B7 H7A 140.0 . . ?
B2 B7 H7B 98.2(12) . . ?
B2 B7 B9 59.2(2) . . ?
B3 B7 H7A 137.3 . . ?
B3 B7 H7B 130(3) . . ?
B3 B7 B9 108.1(3) . . ?
H7A B7 H7B 89.9 . . ?
B9 B7 H7A 113.5 . . ?
B9 B7 H7B 40.0(10) . . ?
C2 B8 B5 60.3(2) . . ?
C2 B8 B6 105.3(3) . . ?
C2 B8 H8A 114.0 . . ?
C2 B8 B9 107.0(3) . . ?
B5 B8 H8A 137.5 . . ?
B5 B8 B9 108.1(3) . . ?
B6 B8 B5 59.0(2) . . ?
B6 B8 H8A 139.9 . . ?
B6 B8 B9 59.1(2) . . ?
B9 B8 H8A 113.3 . . ?
B2 B9 B6 61.5(2) . . ?
B2 B9 B7 58.4(2) . . ?
B2 B9 H7B 98.9(12) . . ?
B2 B9 B8 105.4(3) . . ?
B2 B9 H9 137.3 . . ?
B6 B9 B7 105.6(3) . . ?
B6 B9 H7B 124(3) . . ?
B6 B9 B8 58.4(2) . . ?
B6 B9 H9 137.1 . . ?
B7 B9 H7B 41.6(10) . . ?
B7 B9 B8 101.3(3) . . ?
B7 B9 H9 116.6 . . ?
H7B B9 H9 93.9 . . ?
B8 B9 H7B 82(3) . . ?
B8 B9 H9 116.7 . . ?
C17 O5 C20 106.6(3) . . ?
O5 C17 H17A 110.5 . . ?
O5 C17 H17B 110.5 . . ?
O5 C17 C18 106.0(3) . . ?
H17A C17 H17B 108.7 . . ?
C18 C17 H17A 110.5 . . ?
C18 C17 H17B 110.5 . . ?
C17 C18 H18A 109.9 . . ?
C17 C18 H18B 109.9 . . ?
C17 C18 H18C 111.1 . . ?
C17 C18 H18D 111.1 . . ?
H18A C18 H18B 108.3 . . ?
H18C C18 H18D 109.1 . . ?
C19 C18 C17 108.9(4) . . ?
C19 C18 H18A 109.9 . . ?
C19 C18 H18B 109.9 . . ?
C19A C18 C17 103.2(5) . . ?
C19A C18 H18C 111.1 . . ?
C19A C18 H18D 111.1 . . ?
C18 C19 H19A 111.8 . . ?
C18 C19 H19B 111.8 . . ?
C18 C19 C20 100.0(5) . . ?
H19A C19 H19B 109.5 . . ?
C20 C19 H19A 111.8 . . ?
C20 C19 H19B 111.8 . . ?
C18 C19A H19C 110.9 . . ?
C18 C19A H19D 110.9 . . ?
C18 C19A C20 104.3(6) . . ?
H19C C19A H19D 108.9 . . ?
C20 C19A H19C 110.9 . . ?
C20 C19A H19D 110.9 . . ?
O5 C20 C19 102.7(4) . . ?
O5 C20 C19A 107.7(4) . . ?
O5 C20 H20A 111.2 . . ?
O5 C20 H20B 111.2 . . ?
C19 C20 H20A 111.2 . . ?
C19 C20 H20B 111.2 . . ?
H20A C20 H20B 109.1 . . ?
C21 O6 C24 109.6(3) . . ?
O6 C21 H21A 110.5 . . ?
O6 C21 H21B 110.5 . . ?
O6 C21 C22 106.2(4) . . ?
H21A C21 H21B 108.7 . . ?
C22 C21 H21A 110.5 . . ?
C22 C21 H21B 110.5 . . ?
C21 C22 H22A 111.2 . . ?
C21 C22 H22B 111.2 . . ?
C21 C22 H22C 111.0 . . ?
C21 C22 H22D 111.0 . . ?
C21 C22 C23 102.8(4) . . ?
C21 C22 C23A 104.0(9) . . ?
H22A C22 H22B 109.1 . . ?
H22C C22 H22D 109.0 . . ?
C23 C22 H22A 111.2 . . ?
C23 C22 H22B 111.2 . . ?
C23A C22 H22C 111.0 . . ?
C23A C22 H22D 111.0 . . ?
C22 C23 H23A 111.6 . . ?
C22 C23 H23B 111.6 . . ?
H23A C23 H23B 109.4 . . ?
C24 C23 C22 100.8(5) . . ?
C24 C23 H23A 111.6 . . ?
C24 C23 H23B 111.6 . . ?
O6 C24 C23 105.0(4) . . ?
O6 C24 H24A 110.7 . . ?
O6 C24 H24B 110.7 . . ?
O6 C24 H24C 111.0 . . ?
O6 C24 H24D 111.0 . . ?
O6 C24 C23A 103.6(10) . . ?
C23 C24 H24A 110.7 . . ?
C23 C24 H24B 110.7 . . ?
H24A C24 H24B 108.8 . . ?
H24C C24 H24D 109.0 . . ?
C23A C24 H24C 111.0 . . ?
C23A C24 H24D 111.0 . . ?
H8B O8 H8C 104.5 . . ?
C22 C23A H23C 111.7 . . ?
C22 C23A H23D 111.7 . . ?
C24 C23A C22 100.6(11) . . ?
C24 C23A H23C 111.7 . . ?
C24 C23A H23D 111.7 . . ?
H23C C23A H23D 109.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 O1 C25 C4 -28.4(4) . . . . ?
Zn1 O1 C25 C8 151.2(2) . . . . ?
Zn1 O2 C16 C11 25.2(4) . . . . ?
Zn1 O2 C16 C15 -155.5(2) . . . . ?
Zn1 N1 C1 C2 -8.3(3) . . . . ?
Zn1 N1 C1 B3 127.8(2) . . . . ?
Zn1 N1 C1 B4 59.8(3) . . . . ?
Zn1 N1 C1 B7 -152.9(2) . . . . ?
Zn1 N1 C3 C4 3.2(5) . . . . ?
Zn1 N2 C2 C1 10.4(3) . . . . ?
Zn1 N2 C2 B4 -58.5(3) . . . . ?
Zn1 N2 C2 B5 -127.3(3) . . . . ?
Zn1 N2 C2 B8 151.9(3) . . . . ?
Zn1 N2 C10 C11 0.2(4) . . . . ?
Zn2 O1 C25 C4 136.0(3) . . . . ?
Zn2 O1 C25 C8 -44.4(4) . . . . ?
Zn2 O2 C16 C11 -136.4(3) . . . . ?
Zn2 O2 C16 C15 42.9(4) . . . . ?
N1 C1 C2 N2 -1.4(4) . . . . ?
N1 C1 C2 B4 102.9(3) . . . . ?
N1 C1 C2 B5 141.7(3) . . . . ?
N1 C1 C2 B8 -148.3(3) . . . . ?
N1 C1 B3 B1 -141.0(3) . . . . ?
N1 C1 B3 B2 156.1(3) . . . . ?
N1 C1 B3 B4 -98.5(3) . . . . ?
N1 C1 B3 B7 116.4(3) . . . . ?
N1 C1 B4 C2 -105.4(3) . . . . ?
N1 C1 B4 B1 156.8(2) . . . . ?
N1 C1 B4 B3 114.6(3) . . . . ?
N1 C1 B4 B5 -141.4(3) . . . . ?
N1 C1 B7 B2 -151.9(3) . . . . ?
N1 C1 B7 B3 -111.7(3) . . . . ?
N1 C1 B7 B9 146.4(3) . . . . ?
N1 C3 C4 C5 -167.6(3) . . . . ?
N1 C3 C4 C25 11.0(5) . . . . ?
N2 C2 B4 C1 105.2(3) . . . . ?
N2 C2 B4 B1 -158.6(3) . . . . ?
N2 C2 B4 B3 139.6(3) . . . . ?
N2 C2 B4 B5 -116.8(3) . . . . ?
N2 C2 B5 B1 140.7(3) . . . . ?
N2 C2 B5 B4 98.8(3) . . . . ?
N2 C2 B5 B6 -156.2(3) . . . . ?
N2 C2 B5 B8 -117.0(3) . . . . ?
N2 C2 B8 B5 114.2(3) . . . . ?
N2 C2 B8 B6 153.8(3) . . . . ?
N2 C2 B8 B9 -144.4(3) . . . . ?
N2 C10 C11 C12 169.2(3) . . . . ?
N2 C10 C11 C16 -11.8(5) . . . . ?
C1 N1 C3 C4 178.7(3) . . . . ?
C1 C2 B4 B1 96.2(3) . . . . ?
C1 C2 B4 B3 34.4(2) . . . . ?
C1 C2 B4 B5 138.0(3) . . . . ?
C1 C2 B5 B1 2.3(3) . . . . ?
C1 C2 B5 B4 -39.7(3) . . . . ?
C1 C2 B5 B6 65.3(3) . . . . ?
C1 C2 B5 B8 104.5(3) . . . . ?
C1 C2 B8 B5 -103.9(3) . . . . ?
C1 C2 B8 B6 -64.2(3) . . . . ?
C1 C2 B8 B9 -2.4(4) . . . . ?
C1 B3 B4 C2 -32.4(2) . . . . ?
C1 B3 B4 B1 -130.9(3) . . . . ?
C1 B3 B4 B5 -94.0(3) . . . . ?
C1 B3 B7 B2 133.2(3) . . . . ?
C1 B3 B7 B9 98.8(3) . . . . ?
C1 B4 B5 C2 33.9(2) . . . . ?
C1 B4 B5 B1 -97.8(3) . . . . ?
C1 B4 B5 B6 -59.0(3) . . . . ?
C1 B4 B5 B8 3.9(3) . . . . ?
C1 B7 B9 B2 97.8(3) . . . . ?
C1 B7 B9 B6 56.7(3) . . . . ?
C1 B7 B9 B8 -3.3(3) . . . . ?
C2 N2 C10 C11 178.3(3) . . . . ?
C2 C1 B3 B1 -4.5(3) . . . . ?
C2 C1 B3 B2 -67.4(3) . . . . ?
C2 C1 B3 B4 37.9(3) . . . . ?
C2 C1 B3 B7 -107.1(3) . . . . ?
C2 C1 B4 B1 -97.9(3) . . . . ?
C2 C1 B4 B3 -140.0(3) . . . . ?
C2 C1 B4 B5 -36.1(2) . . . . ?
C2 C1 B7 B2 63.9(3) . . . . ?
C2 C1 B7 B3 104.2(3) . . . . ?
C2 C1 B7 B9 2.2(4) . . . . ?
C2 B4 B5 B1 -131.7(3) . . . . ?
C2 B4 B5 B6 -92.8(3) . . . . ?
C2 B4 B5 B8 -30.0(2) . . . . ?
C2 B5 B6 B1 -100.3(3) . . . . ?
C2 B5 B6 B2 -63.1(3) . . . . ?
C2 B5 B6 B8 36.9(2) . . . . ?
C2 B5 B6 B9 -0.1(4) . . . . ?
C2 B5 B8 B6 -134.1(3) . . . . ?
C2 B5 B8 B9 -99.7(3) . . . . ?
C2 B8 B9 B2 -56.6(3) . . . . ?
C2 B8 B9 B6 -98.0(3) . . . . ?
C2 B8 B9 B7 3.4(3) . . . . ?
C3 N1 C1 C2 175.7(3) . . . . ?
C3 N1 C1 B3 -48.1(4) . . . . ?
C3 N1 C1 B4 -116.1(3) . . . . ?
C3 N1 C1 B7 31.2(5) . . . . ?
C3 C4 C5 C6 177.1(3) . . . . ?
C3 C4 C25 O1 2.5(5) . . . . ?
C3 C4 C25 C8 -177.1(3) . . . . ?
C4 C5 C6 C7 0.9(5) . . . . ?
C5 C4 C25 O1 -178.9(3) . . . . ?
C5 C4 C25 C8 1.4(4) . . . . ?
C5 C6 C7 C8 0.0(5) . . . . ?
C6 C7 C8 C25 -0.1(5) . . . . ?
C7 C8 C25 O1 179.8(3) . . . . ?
C7 C8 C25 C4 -0.6(5) . . . . ?
C25 C4 C5 C6 -1.6(5) . . . . ?
C10 N2 C2 C1 -167.9(3) . . . . ?
C10 N2 C2 B4 123.2(3) . . . . ?
C10 N2 C2 B5 54.4(4) . . . . ?
C10 N2 C2 B8 -26.4(5) . . . . ?
C10 C11 C12 C13 -179.0(3) . . . . ?
C10 C11 C16 O2 -1.8(5) . . . . ?
C10 C11 C16 C15 178.9(3) . . . . ?
C11 C12 C13 C14 -0.2(6) . . . . ?
C12 C11 C16 O2 177.1(3) . . . . ?
C12 C11 C16 C15 -2.2(5) . . . . ?
C12 C13 C14 C15 -1.4(5) . . . . ?
C13 C14 C15 C16 1.1(5) . . . . ?
C14 C15 C16 O2 -178.7(3) . . . . ?
C14 C15 C16 C11 0.7(5) . . . . ?
C16 C11 C12 C13 2.0(5) . . . . ?
B1 B2 B3 C1 100.3(3) . . . . ?
B1 B2 B3 B4 38.4(3) . . . . ?
B1 B2 B3 B7 137.4(3) . . . . ?
B1 B2 B6 B5 -37.1(3) . . . . ?
B1 B2 B6 B8 -101.6(3) . . . . ?
B1 B2 B6 B9 -143.8(3) . . . . ?
B1 B2 B7 C1 3.0(3) . . . . ?
B1 B2 B7 B3 -38.0(3) . . . . ?
B1 B2 B7 B9 103.3(3) . . . . ?
B1 B2 B9 B6 32.8(3) . . . . ?
B1 B2 B9 B7 -101.0(3) . . . . ?
B1 B2 B9 B8 -7.0(3) . . . . ?
B1 B3 B4 C1 130.9(3) . . . . ?
B1 B3 B4 C2 98.4(3) . . . . ?
B1 B3 B4 B5 36.9(3) . . . . ?
B1 B3 B7 C1 -94.5(3) . . . . ?
B1 B3 B7 B2 38.7(3) . . . . ?
B1 B3 B7 B9 4.3(3) . . . . ?
B1 B4 B5 C2 131.7(3) . . . . ?
B1 B4 B5 B6 38.9(3) . . . . ?
B1 B4 B5 B8 101.7(3) . . . . ?
B1 B5 B6 B2 37.1(3) . . . . ?
B1 B5 B6 B8 137.1(3) . . . . ?
B1 B5 B6 B9 100.1(3) . . . . ?
B1 B5 B8 C2 95.2(3) . . . . ?
B1 B5 B8 B6 -38.9(3) . . . . ?
B1 B5 B8 B9 -4.5(3) . . . . ?
B1 B6 B8 C2 -2.2(4) . . . . ?
B1 B6 B8 B5 38.1(3) . . . . ?
B1 B6 B8 B9 -103.1(3) . . . . ?
B1 B6 B9 B2 -32.7(3) . . . . ?
B1 B6 B9 B7 6.9(3) . . . . ?
B1 B6 B9 B8 100.7(3) . . . . ?
B2 B1 B3 C1 -94.6(3) . . . . ?
B2 B1 B3 B4 -137.2(3) . . . . ?
B2 B1 B3 B7 -37.9(2) . . . . ?
B2 B1 B4 C1 -4.1(3) . . . . ?
B2 B1 B4 C2 -60.1(3) . . . . ?
B2 B1 B4 B3 37.5(2) . . . . ?
B2 B1 B4 B5 -101.4(3) . . . . ?
B2 B1 B5 C2 57.5(3) . . . . ?
B2 B1 B5 B4 99.3(3) . . . . ?
B2 B1 B5 B6 -38.0(3) . . . . ?
B2 B1 B5 B8 0.1(3) . . . . ?
B2 B1 B6 B5 137.9(3) . . . . ?
B2 B1 B6 B8 99.0(3) . . . . ?
B2 B1 B6 B9 32.6(3) . . . . ?
B2 B3 B4 C1 91.9(3) . . . . ?
B2 B3 B4 C2 59.4(3) . . . . ?
B2 B3 B4 B1 -39.0(3) . . . . ?
B2 B3 B4 B5 -2.1(4) . . . . ?
B2 B3 B7 C1 -133.2(3) . . . . ?
B2 B3 B7 B9 -34.4(3) . . . . ?
B2 B6 B8 C2 60.4(4) . . . . ?
B2 B6 B8 B5 100.7(3) . . . . ?
B2 B6 B8 B9 -40.6(3) . . . . ?
B2 B6 B9 B7 39.6(2) . . . . ?
B2 B6 B9 B8 133.5(3) . . . . ?
B2 B7 B9 B6 -41.1(3) . . . . ?
B2 B7 B9 B8 -101.2(3) . . . . ?
B3 C1 C2 N2 -141.5(3) . . . . ?
B3 C1 C2 B4 -37.3(2) . . . . ?
B3 C1 C2 B5 1.5(3) . . . . ?
B3 C1 C2 B8 71.5(3) . . . . ?
B3 C1 B4 C2 140.0(3) . . . . ?
B3 C1 B4 B1 42.2(2) . . . . ?
B3 C1 B4 B5 104.0(3) . . . . ?
B3 C1 B7 B2 -40.2(2) . . . . ?
B3 C1 B7 B9 -101.9(3) . . . . ?
B3 B1 B2 B6 138.2(3) . . . . ?
B3 B1 B2 B7 38.9(3) . . . . ?
B3 B1 B2 B9 105.4(3) . . . . ?
B3 B1 B4 C1 -41.6(2) . . . . ?
B3 B1 B4 C2 -97.6(3) . . . . ?
B3 B1 B4 B5 -138.9(3) . . . . ?
B3 B1 B5 C2 -5.0(4) . . . . ?
B3 B1 B5 B4 36.9(3) . . . . ?
B3 B1 B5 B6 -100.5(3) . . . . ?
B3 B1 B5 B8 -62.4(3) . . . . ?
B3 B1 B6 B2 -37.0(3) . . . . ?
B3 B1 B6 B5 101.0(3) . . . . ?
B3 B1 B6 B8 62.0(4) . . . . ?
B3 B1 B6 B9 -4.4(4) . . . . ?
B3 B2 B6 B1 37.0(3) . . . . ?
B3 B2 B6 B5 -0.1(4) . . . . ?
B3 B2 B6 B8 -64.5(4) . . . . ?
B3 B2 B6 B9 -106.7(3) . . . . ?
B3 B2 B7 C1 41.0(2) . . . . ?
B3 B2 B7 B9 141.3(3) . . . . ?
B3 B2 B9 B6 97.3(3) . . . . ?
B3 B2 B9 B7 -36.6(3) . . . . ?
B3 B2 B9 B8 57.4(4) . . . . ?
B3 B4 B5 C2 94.9(3) . . . . ?
B3 B4 B5 B1 -36.8(3) . . . . ?
B3 B4 B5 B6 2.1(4) . . . . ?
B3 B4 B5 B8 64.9(3) . . . . ?
B3 B7 B9 B2 34.3(3) . . . . ?
B3 B7 B9 B6 -6.8(3) . . . . ?
B3 B7 B9 B8 -66.9(3) . . . . ?
B4 C1 C2 N2 -104.3(3) . . . . ?
B4 C1 C2 B5 38.8(2) . . . . ?
B4 C1 C2 B8 108.8(3) . . . . ?
B4 C1 B3 B1 -42.5(2) . . . . ?
B4 C1 B3 B2 -105.4(3) . . . . ?
B4 C1 B3 B7 -145.1(3) . . . . ?
B4 C1 B7 B2 -6.2(4) . . . . ?
B4 C1 B7 B3 34.1(3) . . . . ?
B4 C1 B7 B9 -67.9(3) . . . . ?
B4 C2 B5 B1 41.9(2) . . . . ?
B4 C2 B5 B6 105.0(3) . . . . ?
B4 C2 B5 B8 144.2(3) . . . . ?
B4 C2 B8 B5 -34.5(3) . . . . ?
B4 C2 B8 B6 5.1(4) . . . . ?
B4 C2 B8 B9 66.9(3) . . . . ?
B4 B1 B2 B3 -38.0(2) . . . . ?
B4 B1 B2 B6 100.2(3) . . . . ?
B4 B1 B2 B7 0.9(4) . . . . ?
B4 B1 B2 B9 67.5(3) . . . . ?
B4 B1 B3 C1 42.5(2) . . . . ?
B4 B1 B3 B2 137.2(3) . . . . ?
B4 B1 B3 B7 99.3(3) . . . . ?
B4 B1 B5 C2 -41.9(2) . . . . ?
B4 B1 B5 B6 -137.3(3) . . . . ?
B4 B1 B5 B8 -99.2(3) . . . . ?
B4 B1 B6 B2 -100.2(3) . . . . ?
B4 B1 B6 B5 37.7(3) . . . . ?
B4 B1 B6 B8 -1.2(4) . . . . ?
B4 B1 B6 B9 -67.6(3) . . . . ?
B4 B3 B7 C1 -31.2(2) . . . . ?
B4 B3 B7 B2 102.0(3) . . . . ?
B4 B3 B7 B9 67.6(3) . . . . ?
B4 B5 B6 B1 -38.3(3) . . . . ?
B4 B5 B6 B2 -1.2(4) . . . . ?
B4 B5 B6 B8 98.8(3) . . . . ?
B4 B5 B6 B9 61.8(4) . . . . ?
B4 B5 B8 C2 31.9(2) . . . . ?
B4 B5 B8 B6 -102.2(3) . . . . ?
B4 B5 B8 B9 -67.8(3) . . . . ?
B5 C2 B4 C1 -138.0(3) . . . . ?
B5 C2 B4 B1 -41.8(3) . . . . ?
B5 C2 B4 B3 -103.6(3) . . . . ?
B5 C2 B8 B6 39.7(3) . . . . ?
B5 C2 B8 B9 101.5(3) . . . . ?
B5 B1 B2 B3 -100.9(3) . . . . ?
B5 B1 B2 B6 37.2(2) . . . . ?
B5 B1 B2 B7 -62.1(3) . . . . ?
B5 B1 B2 B9 4.5(4) . . . . ?
B5 B1 B3 C1 5.8(4) . . . . ?
B5 B1 B3 B2 100.4(3) . . . . ?
B5 B1 B3 B4 -36.8(3) . . . . ?
B5 B1 B3 B7 62.5(3) . . . . ?
B5 B1 B4 C1 97.3(3) . . . . ?
B5 B1 B4 C2 41.3(2) . . . . ?
B5 B1 B4 B3 138.9(3) . . . . ?
B5 B1 B6 B2 -137.9(3) . . . . ?
B5 B1 B6 B8 -38.9(3) . . . . ?
B5 B1 B6 B9 -105.3(3) . . . . ?
B5 B6 B8 C2 -40.3(3) . . . . ?
B5 B6 B8 B9 -141.2(3) . . . . ?
B5 B6 B9 B2 -96.9(3) . . . . ?
B5 B6 B9 B7 -57.3(4) . . . . ?
B5 B6 B9 B8 36.6(3) . . . . ?
B5 B8 B9 B2 7.0(3) . . . . ?
B5 B8 B9 B6 -34.4(3) . . . . ?
B5 B8 B9 B7 67.0(3) . . . . ?
B6 B1 B2 B3 -138.2(3) . . . . ?
B6 B1 B2 B7 -99.3(3) . . . . ?
B6 B1 B2 B9 -32.8(3) . . . . ?
B6 B1 B3 C1 -56.9(3) . . . . ?
B6 B1 B3 B2 37.8(3) . . . . ?
B6 B1 B3 B4 -99.4(3) . . . . ?
B6 B1 B3 B7 -0.1(3) . . . . ?
B6 B1 B4 C1 59.9(3) . . . . ?
B6 B1 B4 C2 3.9(3) . . . . ?
B6 B1 B4 B3 101.5(3) . . . . ?
B6 B1 B4 B5 -37.4(3) . . . . ?
B6 B1 B5 C2 95.5(3) . . . . ?
B6 B1 B5 B4 137.3(3) . . . . ?
B6 B1 B5 B8 38.1(3) . . . . ?
B6 B2 B3 C1 63.2(3) . . . . ?
B6 B2 B3 B1 -37.0(3) . . . . ?
B6 B2 B3 B4 1.4(4) . . . . ?
B6 B2 B3 B7 100.4(3) . . . . ?
B6 B2 B7 C1 -59.9(3) . . . . ?
B6 B2 B7 B3 -100.9(3) . . . . ?
B6 B2 B7 B9 40.5(3) . . . . ?
B6 B2 B9 B7 -133.9(3) . . . . ?
B6 B2 B9 B8 -39.9(2) . . . . ?
B6 B5 B8 C2 134.1(3) . . . . ?
B6 B5 B8 B9 34.5(2) . . . . ?
B6 B8 B9 B2 41.4(3) . . . . ?
B6 B8 B9 B7 101.4(3) . . . . ?
B7 C1 C2 N2 147.0(3) . . . . ?
B7 C1 C2 B4 -108.7(3) . . . . ?
B7 C1 C2 B5 -70.0(3) . . . . ?
B7 C1 C2 B8 0.1(4) . . . . ?
B7 C1 B3 B1 102.6(3) . . . . ?
B7 C1 B3 B2 39.7(3) . . . . ?
B7 C1 B3 B4 145.1(3) . . . . ?
B7 C1 B4 C2 104.6(3) . . . . ?
B7 C1 B4 B1 6.7(3) . . . . ?
B7 C1 B4 B3 -35.5(3) . . . . ?
B7 C1 B4 B5 68.5(3) . . . . ?
B7 B2 B3 C1 -37.1(2) . . . . ?
B7 B2 B3 B1 -137.4(3) . . . . ?
B7 B2 B3 B4 -99.0(3) . . . . ?
B7 B2 B6 B1 101.8(3) . . . . ?
B7 B2 B6 B5 64.7(4) . . . . ?
B7 B2 B6 B8 0.2(4) . . . . ?
B7 B2 B6 B9 -41.9(3) . . . . ?
B7 B2 B9 B6 133.9(3) . . . . ?
B7 B2 B9 B8 94.0(3) . . . . ?
B7 B3 B4 C1 29.1(2) . . . . ?
B7 B3 B4 C2 -3.3(3) . . . . ?
B7 B3 B4 B1 -101.7(3) . . . . ?
B7 B3 B4 B5 -64.8(3) . . . . ?
B8 C2 B4 C1 -102.1(3) . . . . ?
B8 C2 B4 B1 -5.8(4) . . . . ?
B8 C2 B4 B3 -67.7(3) . . . . ?
B8 C2 B4 B5 35.9(3) . . . . ?
B8 C2 B5 B1 -102.3(3) . . . . ?
B8 C2 B5 B4 -144.2(3) . . . . ?
B8 C2 B5 B6 -39.2(2) . . . . ?
B8 B5 B6 B1 -137.1(3) . . . . ?
B8 B5 B6 B2 -100.0(3) . . . . ?
B8 B5 B6 B9 -37.0(3) . . . . ?
B8 B6 B9 B2 -133.5(3) . . . . ?
B8 B6 B9 B7 -93.9(3) . . . . ?
B9 B2 B3 C1 -0.2(4) . . . . ?
B9 B2 B3 B1 -100.5(3) . . . . ?
B9 B2 B3 B4 -62.0(4) . . . . ?
B9 B2 B3 B7 37.0(3) . . . . ?
B9 B2 B6 B1 143.8(3) . . . . ?
B9 B2 B6 B5 106.6(3) . . . . ?
B9 B2 B6 B8 42.2(3) . . . . ?
B9 B2 B7 C1 -100.4(3) . . . . ?
B9 B2 B7 B3 -141.3(3) . . . . ?
B9 B6 B8 C2 100.9(3) . . . . ?
B9 B6 B8 B5 141.2(3) . . . . ?
O5 C17 C18 C19 8.8(6) . . . . ?
O5 C17 C18 C19A -32.6(6) . . . . ?
C17 O5 C20 C19 -35.2(5) . . . . ?
C17 O5 C20 C19A 3.4(6) . . . . ?
C17 C18 C19 C20 -28.7(6) . . . . ?
C17 C18 C19A C20 33.9(8) . . . . ?
C18 C19 C20 O5 39.1(6) . . . . ?
C18 C19A C20 O5 -23.9(8) . . . . ?
C20 O5 C17 C18 17.9(4) . . . . ?
O6 C21 C22 C23 -26.9(7) . . . . ?
O6 C21 C22 C23A 20.6(13) . . . . ?
O6 C24 C23A C22 38.8(18) . . . . ?
C21 O6 C24 C23 20.5(7) . . . . ?
C21 O6 C24 C23A -27.7(12) . . . . ?
C21 C22 C23 C24 38.0(7) . . . . ?
C21 C22 C23A C24 -36.1(19) . . . . ?
C22 C23 C24 O6 -36.0(7) . . . . ?
C24 O6 C21 C22 4.4(6) . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.355 0.250 317 81 ' '
2 0.000 0.645 0.750 315 81 ' '
3 0.500 0.145 0.750 315 81 ' '
4 0.500 0.855 0.250 317 81 ' '

_platon_squeeze_void_probe_radius 1.20
_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_complex4a
_database_code_depnum_ccdc_archive 'CCDC 2444575'
loop_
_audit_author_name
_audit_author_address
'Xu-Qiong Xiao'
;Hangzhou Normal University
China
;
_audit_update_record             
;
2025-04-17 deposited with the CCDC.	2025-05-06 downloaded from the CCDC.
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H22 B10 N2 O3 Zn'
_chemical_formula_sum            'C16 H22 B10 N2 O3 Zn'
_chemical_formula_weight         463.82
_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'
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           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   8.8274(8)
_cell_length_b                   17.7768(12)
_cell_length_c                   13.8438(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2172.4(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1918
_cell_measurement_temperature    173.00
_cell_measurement_theta_max      26.090
_cell_measurement_theta_min      2.736
_shelx_estimated_absorpt_T_max   0.934
_shelx_estimated_absorpt_T_min   0.913
_exptl_absorpt_coefficient_mu    1.153
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6790
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0947 before and 0.0751 after correction.
The Ratio of minimum to maximum transmission is 0.9104.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0937
_diffrn_reflns_av_unetI/netI     0.0755
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12163
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.115
_diffrn_reflns_theta_min         2.737
_diffrn_ambient_temperature      173.00
_diffrn_detector                 'Bruker Photon II'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.6
_diffrn_source_power             0.08
_diffrn_source_type              'Incoatec I\ms'
_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                2098
_reflns_number_total             2981
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.369
_refine_diff_density_min         -0.561
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     158
_refine_ls_number_reflns         2981
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0741
_refine_ls_R_factor_gt           0.0498
_refine_ls_restrained_S_all      1.052
_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)+(0.0469P)²+0.9759P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1107
_refine_ls_wR_factor_ref         0.1251
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
2. Restrained distances
 O2-H2B
 0.963 with sigma of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C6(H6), C7(H7)
3.b Boron cage BH refined with riding coordinates:
 B1(H1), B2(H2A), B3(H3), B4(H4A), B5(H5A), B6(H6A), B7(H7A)
;
_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
Zn1 Zn 0.14093(5) 0.750000 0.35918(3) 0.02157(15) Uani 1 2 d S T P . .
O1 O -0.0077(2) 0.66960(13) 0.33346(17) 0.0345(6) Uani 1 1 d . . . . .
O2 O 0.2652(3) 0.750000 0.2373(2) 0.0291(7) Uani 1 2 d DS T P . .
H2B H 0.335(4) 0.7122(17) 0.230(3) 0.076(16) Uiso 1 1 d D . . . .
N1 N 0.2574(2) 0.67252(13) 0.44930(16) 0.0211(5) Uani 1 1 d . . . . .
C1 C 0.3752(3) 0.70310(15) 0.5072(2) 0.0204(5) Uani 1 1 d . . . . .
C2 C 0.2358(3) 0.60070(16) 0.4498(2) 0.0235(6) Uani 1 1 d . . . . .
H2 H 0.302817 0.571391 0.488161 0.028 Uiso 1 1 calc R U . . .
C3 C 0.1204(3) 0.56115(17) 0.3980(2) 0.0240(6) Uani 1 1 d . . . . .
C4 C 0.1226(3) 0.48206(17) 0.4041(2) 0.0303(7) Uani 1 1 d . . . . .
H4 H 0.199763 0.458535 0.441129 0.036 Uiso 1 1 calc R U . . .
C5 C 0.0170(4) 0.43761(19) 0.3583(2) 0.0362(8) Uani 1 1 d . . . . .
H5 H 0.021592 0.384325 0.362567 0.043 Uiso 1 1 calc R U . . .
C6 C -0.0963(4) 0.4730(2) 0.3056(2) 0.0383(8) Uani 1 1 d . . . . .
H6 H -0.169833 0.443345 0.273044 0.046 Uiso 1 1 calc R U . . .
C7 C -0.1039(4) 0.5494(2) 0.2999(2) 0.0360(8) Uani 1 1 d . . . . .
H7 H -0.185292 0.571506 0.265084 0.043 Uiso 1 1 calc R U . . .
C8 C 0.0040(3) 0.59679(18) 0.3435(2) 0.0268(6) Uani 1 1 d . . . . .
B1 B 0.3155(5) 0.750000 0.6106(3) 0.0224(9) Uani 1 2 d S T P . .
H1 H 0.196528 0.750000 0.638744 0.027 Uiso 1 2 calc R U P . .
B2 B 0.4336(4) 0.66931(19) 0.6161(2) 0.0252(7) Uani 1 1 d . . . . .
H2A H 0.392636 0.615464 0.649014 0.030 Uiso 1 1 calc R U . . .
B3 B 0.5552(4) 0.6690(2) 0.5134(2) 0.0254(7) Uani 1 1 d . . . . .
H3 H 0.593388 0.615346 0.478822 0.030 Uiso 1 1 calc R U . . .
B4 B 0.5156(5) 0.750000 0.4430(4) 0.0263(10) Uani 1 2 d S T P . .
H4A H 0.526800 0.750000 0.362450 0.032 Uiso 1 2 calc R U P . .
B5 B 0.4740(5) 0.750000 0.6867(3) 0.0249(10) Uani 1 2 d S T P . .
H5A H 0.460822 0.750001 0.767180 0.030 Uiso 1 2 calc R U P . .
B6 B 0.6231(4) 0.7002(2) 0.6276(2) 0.0253(7) Uani 1 1 d . . . . .
H6A H 0.708867 0.667041 0.669397 0.030 Uiso 1 1 calc R U . . .
B7 B 0.6743(5) 0.750000 0.5214(3) 0.0268(10) Uani 1 2 d S T P . .
H7A H 0.793239 0.750000 0.493184 0.032 Uiso 1 2 calc R U P . .


_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 O1 1.973(2) 7_575 ?
Zn1 O1 1.973(2) . ?
Zn1 O2 2.012(3) . ?
Zn1 N1 2.124(2) 7_575 ?
Zn1 N1 2.124(2) . ?
O1 C8 1.306(4) . ?
O2 H2B 0.915(18) . ?
N1 C1 1.421(3) . ?
N1 C2 1.291(3) . ?
C1 C1 1.667(5) 7_575 ?
C1 B1 1.738(5) . ?
C1 B2 1.702(4) . ?
C1 B3 1.703(4) . ?
C1 B4 1.738(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.431(4) . ?
C3 C4 1.409(4) . ?
C3 C8 1.424(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.376(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.388(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.362(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.408(4) . ?
B1 H1 1.1200 . ?
B1 B2 1.775(4) . ?
B1 B2 1.775(4) 7_575 ?
B1 B5 1.752(6) . ?
B2 H2A 1.1200 . ?
B2 B3 1.781(5) . ?
B2 B5 1.772(4) . ?
B2 B6 1.768(5) . ?
B3 H3 1.1200 . ?
B3 B4 1.773(4) . ?
B3 B6 1.779(5) . ?
B3 B7 1.786(4) . ?
B4 H4A 1.1200 . ?
B4 B7 1.772(7) . ?
B5 H5A 1.1200 . ?
B5 B6 1.785(5) 7_575 ?
B5 B6 1.785(5) . ?
B6 B6 1.772(7) 7_575 ?
B6 H6A 1.1200 . ?
B6 B7 1.775(5) . ?
B7 H7A 1.1200 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 O1 92.87(13) 7_575 . ?
O1 Zn1 O2 102.20(9) 7_575 . ?
O1 Zn1 O2 102.20(9) . . ?
O1 Zn1 N1 87.59(9) 7_575 7_575 ?
O1 Zn1 N1 87.59(9) . . ?
O1 Zn1 N1 153.88(10) 7_575 . ?
O1 Zn1 N1 153.88(10) . 7_575 ?
O2 Zn1 N1 103.21(9) . 7_575 ?
O2 Zn1 N1 103.21(9) . . ?
N1 Zn1 N1 80.87(12) 7_575 . ?
C8 O1 Zn1 130.28(19) . . ?
Zn1 O2 H2B 117(3) . . ?
C1 N1 Zn1 115.94(17) . . ?
C2 N1 Zn1 125.00(19) . . ?
C2 N1 C1 118.9(2) . . ?
N1 C1 C1 112.49(14) . 7_575 ?
N1 C1 B1 115.2(2) . . ?
N1 C1 B2 125.9(2) . . ?
N1 C1 B3 125.1(2) . . ?
N1 C1 B4 114.6(2) . . ?
C1 C1 B1 61.33(11) 7_575 . ?
C1 C1 B2 110.66(15) 7_575 . ?
C1 C1 B3 110.83(15) 7_575 . ?
C1 C1 B4 61.34(12) 7_575 . ?
B1 C1 B4 114.0(2) . . ?
B2 C1 B1 62.11(19) . . ?
B2 C1 B3 63.08(19) . . ?
B2 C1 B4 113.9(2) . . ?
B3 C1 B1 114.3(2) . . ?
B3 C1 B4 62.01(19) . . ?
N1 C2 H2 117.0 . . ?
N1 C2 C3 126.0(3) . . ?
C3 C2 H2 117.0 . . ?
C4 C3 C2 116.8(3) . . ?
C4 C3 C8 119.1(3) . . ?
C8 C3 C2 124.1(3) . . ?
C3 C4 H4 118.8 . . ?
C5 C4 C3 122.4(3) . . ?
C5 C4 H4 118.8 . . ?
C4 C5 H5 121.0 . . ?
C4 C5 C6 118.0(3) . . ?
C6 C5 H5 121.0 . . ?
C5 C6 H6 119.4 . . ?
C7 C6 C5 121.2(3) . . ?
C7 C6 H6 119.4 . . ?
C6 C7 H7 118.7 . . ?
C6 C7 C8 122.6(3) . . ?
C8 C7 H7 118.7 . . ?
O1 C8 C3 123.7(3) . . ?
O1 C8 C7 119.6(3) . . ?
C7 C8 C3 116.7(3) . . ?
C1 B1 C1 57.3(2) 7_575 . ?
C1 B1 H1 124.8 . . ?
C1 B1 H1 124.8 7_575 . ?
C1 B1 B2 57.97(17) . . ?
C1 B1 B2 57.97(17) 7_575 7_575 ?
C1 B1 B2 104.2(3) . 7_575 ?
C1 B1 B2 104.2(3) 7_575 . ?
C1 B1 B5 104.7(3) 7_575 . ?
C1 B1 B5 104.7(3) . . ?
B2 B1 H1 122.4 . . ?
B2 B1 H1 122.4 7_575 . ?
B2 B1 B2 107.8(3) 7_575 . ?
B5 B1 H1 122.6 . . ?
B5 B1 B2 60.32(18) . 7_575 ?
B5 B1 B2 60.32(18) . . ?
C1 B2 B1 59.92(19) . . ?
C1 B2 H2A 124.3 . . ?
C1 B2 B3 58.47(17) . . ?
C1 B2 B5 105.3(2) . . ?
C1 B2 B6 104.9(2) . . ?
B1 B2 H2A 121.2 . . ?
B1 B2 B3 108.8(2) . . ?
B3 B2 H2A 121.1 . . ?
B5 B2 B1 59.2(2) . . ?
B5 B2 H2A 122.2 . . ?
B5 B2 B3 108.7(3) . . ?
B6 B2 B1 108.0(2) . . ?
B6 B2 H2A 122.3 . . ?
B6 B2 B3 60.16(19) . . ?
B6 B2 B5 60.6(2) . . ?
C1 B3 B2 58.45(17) . . ?
C1 B3 H3 124.2 . . ?
C1 B3 B4 60.0(2) . . ?
C1 B3 B6 104.4(2) . . ?
C1 B3 B7 105.4(2) . . ?
B2 B3 H3 121.7 . . ?
B2 B3 B7 107.7(3) . . ?
B4 B3 B2 108.5(2) . . ?
B4 B3 H3 121.1 . . ?
B4 B3 B6 107.6(3) . . ?
B4 B3 B7 59.7(2) . . ?
B6 B3 B2 59.55(19) . . ?
B6 B3 H3 123.0 . . ?
B6 B3 B7 59.7(2) . . ?
B7 B3 H3 122.4 . . ?
C1 B4 C1 57.3(2) 7_575 . ?
C1 B4 B3 58.01(17) . . ?
C1 B4 B3 104.4(3) . 7_575 ?
C1 B4 B3 104.4(3) 7_575 . ?
C1 B4 B3 58.01(17) 7_575 7_575 ?
C1 B4 H4A 124.9 7_575 . ?
C1 B4 H4A 124.9 . . ?
C1 B4 B7 104.5(3) . . ?
C1 B4 B7 104.5(3) 7_575 . ?
B3 B4 B3 108.5(3) . 7_575 ?
B3 B4 H4A 122.0 . . ?
B3 B4 H4A 122.0 7_575 . ?
B7 B4 B3 60.50(18) . . ?
B7 B4 B3 60.51(18) . 7_575 ?
B7 B4 H4A 122.7 . . ?
B1 B5 B2 60.48(18) . . ?
B1 B5 B2 60.48(18) . 7_575 ?
B1 B5 H5A 121.0 . . ?
B1 B5 B6 108.3(3) . 7_575 ?
B1 B5 B6 108.3(3) . . ?
B2 B5 B2 108.1(3) . 7_575 ?
B2 B5 H5A 121.9 . . ?
B2 B5 H5A 121.9 7_575 . ?
B2 B5 B6 107.3(3) . 7_575 ?
B2 B5 B6 59.60(18) 7_575 7_575 ?
B2 B5 B6 59.60(18) . . ?
B2 B5 B6 107.3(3) 7_575 . ?
B6 B5 H5A 122.2 . . ?
B6 B5 H5A 122.2 7_575 . ?
B6 B5 B6 59.5(3) 7_575 . ?
B2 B6 B3 60.29(18) . . ?
B2 B6 B5 59.84(19) . . ?
B2 B6 B6 108.08(16) . 7_575 ?
B2 B6 H6A 121.5 . . ?
B2 B6 B7 108.7(2) . . ?
B3 B6 B5 108.2(2) . . ?
B3 B6 H6A 121.5 . . ?
B5 B6 H6A 121.5 . . ?
B6 B6 B3 108.12(16) 7_575 . ?
B6 B6 B5 60.25(14) 7_575 . ?
B6 B6 H6A 121.7 7_575 . ?
B6 B6 B7 60.07(13) 7_575 . ?
B7 B6 B3 60.32(19) . . ?
B7 B6 B5 108.7(2) . . ?
B7 B6 H6A 121.2 . . ?
B3 B7 B3 107.4(3) . 7_575 ?
B3 B7 H7A 122.0 . . ?
B3 B7 H7A 122.0 7_575 . ?
B4 B7 B3 59.78(17) . 7_575 ?
B4 B7 B3 59.78(17) . . ?
B4 B7 B6 107.8(3) . 7_575 ?
B4 B7 B6 107.8(3) . . ?
B4 B7 H7A 121.9 . . ?
B6 B7 B3 107.7(3) 7_575 . ?
B6 B7 B3 59.94(18) 7_575 7_575 ?
B6 B7 B3 107.7(3) . 7_575 ?
B6 B7 B3 59.93(18) . . ?
B6 B7 B6 59.9(3) 7_575 . ?
B6 B7 H7A 121.8 7_575 . ?
B6 B7 H7A 121.8 . . ?

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 O1 C8 C3 15.6(4) . . . . ?
Zn1 O1 C8 C7 -165.4(2) . . . . ?
Zn1 N1 C1 C1 10.87(18) . . . 7_575 ?
Zn1 N1 C1 B1 78.6(2) . . . . ?
Zn1 N1 C1 B2 151.3(2) . . . . ?
Zn1 N1 C1 B3 -128.7(2) . . . . ?
Zn1 N1 C1 B4 -56.7(2) . . . . ?
Zn1 N1 C2 C3 -6.9(4) . . . . ?
N1 C1 B1 C1 -103.0(2) . . . 7_575 ?
N1 C1 B1 B2 -138.7(3) . . . 7_575 ?
N1 C1 B1 B2 118.9(3) . . . . ?
N1 C1 B1 B5 158.8(2) . . . . ?
N1 C1 B2 B1 -102.3(3) . . . . ?
N1 C1 B2 B3 115.4(3) . . . . ?
N1 C1 B2 B5 -141.7(3) . . . . ?
N1 C1 B2 B6 155.3(2) . . . . ?
N1 C1 B3 B2 -116.5(3) . . . . ?
N1 C1 B3 B4 101.7(3) . . . . ?
N1 C1 B3 B6 -156.0(3) . . . . ?
N1 C1 B3 B7 141.9(3) . . . . ?
N1 C1 B4 C1 103.2(2) . . . 7_575 ?
N1 C1 B4 B3 -118.2(3) . . . . ?
N1 C1 B4 B3 138.7(3) . . . 7_575 ?
N1 C1 B4 B7 -158.6(2) . . . . ?
N1 C2 C3 C4 176.3(3) . . . . ?
N1 C2 C3 C8 -5.1(5) . . . . ?
C1 N1 C2 C3 178.3(3) . . . . ?
C1 C1 B1 B2 -138.1(2) 7_575 . . . ?
C1 C1 B1 B2 -35.72(15) 7_575 . . 7_575 ?
C1 C1 B1 B5 -98.22(18) 7_575 . . . ?
C1 C1 B2 B1 38.77(18) 7_575 . . . ?
C1 C1 B2 B3 -103.58(16) 7_575 . . . ?
C1 C1 B2 B5 -0.7(3) 7_575 . . . ?
C1 C1 B2 B6 -63.7(2) 7_575 . . . ?
C1 C1 B3 B2 103.31(16) 7_575 . . . ?
C1 C1 B3 B4 -38.44(19) 7_575 . . . ?
C1 C1 B3 B6 63.8(2) 7_575 . . . ?
C1 C1 B3 B7 1.8(3) 7_575 . . . ?
C1 C1 B4 B3 138.5(2) 7_575 . . . ?
C1 C1 B4 B3 35.44(15) 7_575 . . 7_575 ?
C1 C1 B4 B7 98.15(18) 7_575 . . . ?
C1 B1 B2 C1 -35.4(2) 7_575 . . . ?
C1 B1 B2 B3 -2.1(3) 7_575 . . . ?
C1 B1 B2 B3 33.4(2) . . . . ?
C1 B1 B2 B5 99.0(3) 7_575 . . . ?
C1 B1 B2 B5 134.4(3) . . . . ?
C1 B1 B2 B6 61.7(3) 7_575 . . . ?
C1 B1 B2 B6 97.1(2) . . . . ?
C1 B1 B5 B2 38.73(19) 7_575 . . 7_575 ?
C1 B1 B5 B2 98.2(2) . . . 7_575 ?
C1 B1 B5 B2 -98.2(2) 7_575 . . . ?
C1 B1 B5 B2 -38.73(19) . . . . ?
C1 B1 B5 B6 1.8(2) 7_575 . . 7_575 ?
C1 B1 B5 B6 -61.23(19) 7_575 . . . ?
C1 B1 B5 B6 -1.8(2) . . . . ?
C1 B1 B5 B6 61.23(19) . . . 7_575 ?
C1 B2 B3 B4 34.4(2) . . . . ?
C1 B2 B3 B6 134.4(2) . . . . ?
C1 B2 B3 B7 97.6(2) . . . . ?
C1 B2 B5 B1 39.8(2) . . . . ?
C1 B2 B5 B2 1.1(4) . . . 7_575 ?
C1 B2 B5 B6 -61.7(3) . . . 7_575 ?
C1 B2 B5 B6 -98.7(2) . . . . ?
C1 B2 B6 B3 -39.1(2) . . . . ?
C1 B2 B6 B5 99.4(3) . . . . ?
C1 B2 B6 B6 61.9(2) . . . 7_575 ?
C1 B2 B6 B7 -1.8(3) . . . . ?
C1 B3 B4 C1 35.1(2) . . . 7_575 ?
C1 B3 B4 B3 95.7(3) . . . 7_575 ?
C1 B3 B4 B7 133.9(3) . . . . ?
C1 B3 B6 B2 39.0(2) . . . . ?
C1 B3 B6 B5 1.8(3) . . . . ?
C1 B3 B6 B6 -61.9(2) . . . 7_575 ?
C1 B3 B6 B7 -99.7(3) . . . . ?
C1 B3 B7 B3 -2.8(4) . . . 7_575 ?
C1 B3 B7 B4 -40.3(3) . . . . ?
C1 B3 B7 B6 60.4(3) . . . 7_575 ?
C1 B3 B7 B6 97.9(2) . . . . ?
C1 B4 B7 B3 -39.16(19) 7_575 . . 7_575 ?
C1 B4 B7 B3 39.15(19) . . . . ?
C1 B4 B7 B3 -98.6(3) . . . 7_575 ?
C1 B4 B7 B3 98.6(3) 7_575 . . . ?
C1 B4 B7 B6 -1.9(2) 7_575 . . 7_575 ?
C1 B4 B7 B6 61.30(19) 7_575 . . . ?
C1 B4 B7 B6 1.9(2) . . . . ?
C1 B4 B7 B6 -61.30(19) . . . 7_575 ?
C2 N1 C1 C1 -173.81(19) . . . 7_575 ?
C2 N1 C1 B1 -106.1(3) . . . . ?
C2 N1 C1 B2 -33.4(4) . . . . ?
C2 N1 C1 B3 46.6(4) . . . . ?
C2 N1 C1 B4 118.6(3) . . . . ?
C2 C3 C4 C5 179.4(3) . . . . ?
C2 C3 C8 O1 1.4(5) . . . . ?
C2 C3 C8 C7 -177.7(3) . . . . ?
C3 C4 C5 C6 -1.0(5) . . . . ?
C4 C3 C8 O1 -180.0(3) . . . . ?
C4 C3 C8 C7 0.9(4) . . . . ?
C4 C5 C6 C7 -0.5(5) . . . . ?
C5 C6 C7 C8 2.3(5) . . . . ?
C6 C7 C8 O1 178.4(3) . . . . ?
C6 C7 C8 C3 -2.4(5) . . . . ?
C8 C3 C4 C5 0.7(5) . . . . ?
B1 C1 B2 B3 -142.3(2) . . . . ?
B1 C1 B2 B5 -39.5(3) . . . . ?
B1 C1 B2 B6 -102.4(3) . . . . ?
B1 C1 B3 B2 36.3(2) . . . . ?
B1 C1 B3 B4 -105.4(2) . . . . ?
B1 C1 B3 B6 -3.2(3) . . . . ?
B1 C1 B3 B7 -65.2(3) . . . . ?
B1 C1 B4 C1 -32.6(3) . . . 7_575 ?
B1 C1 B4 B3 105.9(3) . . . . ?
B1 C1 B4 B3 2.8(3) . . . 7_575 ?
B1 C1 B4 B7 65.5(2) . . . . ?
B1 B2 B3 C1 -33.9(2) . . . . ?
B1 B2 B3 B4 0.5(3) . . . . ?
B1 B2 B3 B6 100.4(3) . . . . ?
B1 B2 B3 B7 63.6(3) . . . . ?
B1 B2 B5 B2 -38.7(3) . . . 7_575 ?
B1 B2 B5 B6 -101.6(3) . . . 7_575 ?
B1 B2 B5 B6 -138.5(3) . . . . ?
B1 B2 B6 B3 -101.8(3) . . . . ?
B1 B2 B6 B5 36.7(3) . . . . ?
B1 B2 B6 B6 -0.8(2) . . . 7_575 ?
B1 B2 B6 B7 -64.4(3) . . . . ?
B1 B5 B6 B2 -37.34(19) . . . . ?
B1 B5 B6 B3 0.0(3) . . . . ?
B1 B5 B6 B6 100.9(2) . . . 7_575 ?
B1 B5 B6 B7 63.9(3) . . . . ?
B2 C1 B1 C1 138.1(2) . . . 7_575 ?
B2 C1 B1 B2 102.4(3) . . . 7_575 ?
B2 C1 B1 B5 39.88(19) . . . . ?
B2 C1 B3 B4 -141.8(3) . . . . ?
B2 C1 B3 B6 -39.5(2) . . . . ?
B2 C1 B3 B7 -101.5(3) . . . . ?
B2 C1 B4 C1 -101.4(2) . . . 7_575 ?
B2 C1 B4 B3 37.2(2) . . . . ?
B2 C1 B4 B3 -65.9(3) . . . 7_575 ?
B2 C1 B4 B7 -3.2(3) . . . . ?
B2 B1 B2 C1 -95.9(3) 7_575 . . . ?
B2 B1 B2 B3 -62.5(3) 7_575 . . . ?
B2 B1 B2 B5 38.6(3) 7_575 . . . ?
B2 B1 B2 B6 1.2(4) 7_575 . . . ?
B2 B1 B5 B2 136.9(3) . . . 7_575 ?
B2 B1 B5 B2 -136.9(3) 7_575 . . . ?
B2 B1 B5 B6 37.0(2) . . . . ?
B2 B1 B5 B6 100.0(3) . . . 7_575 ?
B2 B1 B5 B6 -100.0(3) 7_575 . . . ?
B2 B1 B5 B6 -37.0(2) 7_575 . . 7_575 ?
B2 B3 B4 C1 1.3(3) . . . 7_575 ?
B2 B3 B4 C1 -33.8(2) . . . . ?
B2 B3 B4 B3 61.9(4) . . . 7_575 ?
B2 B3 B4 B7 100.1(3) . . . . ?
B2 B3 B6 B5 -37.1(2) . . . . ?
B2 B3 B6 B6 -100.91(16) . . . 7_575 ?
B2 B3 B6 B7 -138.6(2) . . . . ?
B2 B3 B7 B3 -64.0(4) . . . 7_575 ?
B2 B3 B7 B4 -101.5(3) . . . . ?
B2 B3 B7 B6 -0.8(3) . . . 7_575 ?
B2 B3 B7 B6 36.7(2) . . . . ?
B2 B5 B6 B2 -101.2(3) 7_575 . . . ?
B2 B5 B6 B3 -63.9(3) 7_575 . . . ?
B2 B5 B6 B3 37.3(2) . . . . ?
B2 B5 B6 B6 37.01(15) 7_575 . . 7_575 ?
B2 B5 B6 B6 138.2(2) . . . 7_575 ?
B2 B5 B6 B7 0.1(3) 7_575 . . . ?
B2 B5 B6 B7 101.3(3) . . . . ?
B2 B6 B7 B3 -37.3(2) . . . . ?
B2 B6 B7 B3 63.0(3) . . . 7_575 ?
B2 B6 B7 B4 -0.1(3) . . . . ?
B2 B6 B7 B6 100.5(2) . . . 7_575 ?
B3 C1 B1 C1 101.4(2) . . . 7_575 ?
B3 C1 B1 B2 65.7(3) . . . 7_575 ?
B3 C1 B1 B2 -36.7(2) . . . . ?
B3 C1 B1 B5 3.2(3) . . . . ?
B3 C1 B2 B1 142.3(2) . . . . ?
B3 C1 B2 B5 102.9(3) . . . . ?
B3 C1 B2 B6 39.9(2) . . . . ?
B3 C1 B4 C1 -138.5(2) . . . 7_575 ?
B3 C1 B4 B3 -103.1(3) . . . 7_575 ?
B3 C1 B4 B7 -40.39(19) . . . . ?
B3 B2 B5 B1 101.2(3) . . . . ?
B3 B2 B5 B2 62.5(4) . . . 7_575 ?
B3 B2 B5 B6 -37.4(2) . . . . ?
B3 B2 B5 B6 -0.4(3) . . . 7_575 ?
B3 B2 B6 B5 138.5(3) . . . . ?
B3 B2 B6 B6 100.98(16) . . . 7_575 ?
B3 B2 B6 B7 37.3(2) . . . . ?
B3 B4 B7 B3 137.7(3) 7_575 . . . ?
B3 B4 B7 B3 -137.7(3) . . . 7_575 ?
B3 B4 B7 B6 -100.5(3) . . . 7_575 ?
B3 B4 B7 B6 37.3(2) 7_575 . . 7_575 ?
B3 B4 B7 B6 -37.2(2) . . . . ?
B3 B4 B7 B6 100.5(3) 7_575 . . . ?
B3 B6 B7 B3 100.3(3) . . . 7_575 ?
B3 B6 B7 B4 37.18(19) . . . . ?
B3 B6 B7 B6 137.84(19) . . . 7_575 ?
B4 C1 B1 C1 32.6(3) . . . 7_575 ?
B4 C1 B1 B2 -3.1(3) . . . 7_575 ?
B4 C1 B1 B2 -105.5(3) . . . . ?
B4 C1 B1 B5 -65.6(2) . . . . ?
B4 C1 B2 B1 105.6(2) . . . . ?
B4 C1 B2 B3 -36.7(2) . . . . ?
B4 C1 B2 B5 66.1(3) . . . . ?
B4 C1 B2 B6 3.2(3) . . . . ?
B4 C1 B3 B2 141.8(3) . . . . ?
B4 C1 B3 B6 102.3(3) . . . . ?
B4 C1 B3 B7 40.2(3) . . . . ?
B4 B3 B6 B2 101.5(3) . . . . ?
B4 B3 B6 B5 64.4(3) . . . . ?
B4 B3 B6 B6 0.6(2) . . . 7_575 ?
B4 B3 B6 B7 -37.1(3) . . . . ?
B4 B3 B7 B3 37.5(3) . . . 7_575 ?
B4 B3 B7 B6 138.3(3) . . . . ?
B4 B3 B7 B6 100.7(3) . . . 7_575 ?
B5 B1 B2 C1 -134.4(3) . . . . ?
B5 B1 B2 B3 -101.1(3) . . . . ?
B5 B1 B2 B6 -37.3(3) . . . . ?
B5 B2 B3 C1 -96.8(3) . . . . ?
B5 B2 B3 B4 -62.4(3) . . . . ?
B5 B2 B3 B6 37.6(2) . . . . ?
B5 B2 B3 B7 0.8(3) . . . . ?
B5 B2 B6 B3 -138.5(3) . . . . ?
B5 B2 B6 B6 -37.49(18) . . . 7_575 ?
B5 B2 B6 B7 -101.2(3) . . . . ?
B5 B6 B7 B3 -100.8(2) . . . . ?
B5 B6 B7 B3 -0.6(3) . . . 7_575 ?
B5 B6 B7 B4 -63.7(3) . . . . ?
B5 B6 B7 B6 37.0(3) . . . 7_575 ?
B6 B2 B3 C1 -134.4(2) . . . . ?
B6 B2 B3 B4 -100.0(3) . . . . ?
B6 B2 B3 B7 -36.8(2) . . . . ?
B6 B2 B5 B1 138.5(3) . . . . ?
B6 B2 B5 B2 99.8(3) . . . 7_575 ?
B6 B2 B5 B6 37.0(2) . . . 7_575 ?
B6 B3 B4 C1 -96.8(2) . . . . ?
B6 B3 B4 C1 -61.6(3) . . . 7_575 ?
B6 B3 B4 B3 -1.0(4) . . . 7_575 ?
B6 B3 B4 B7 37.1(3) . . . . ?
B6 B3 B7 B3 -100.7(3) . . . 7_575 ?
B6 B3 B7 B4 -138.3(3) . . . . ?
B6 B3 B7 B6 -37.5(2) . . . 7_575 ?
B6 B5 B6 B2 -138.2(2) 7_575 . . . ?
B6 B5 B6 B3 -100.9(2) 7_575 . . . ?
B6 B5 B6 B7 -36.9(3) 7_575 . . . ?
B6 B6 B7 B3 -137.84(19) 7_575 . . . ?
B6 B6 B7 B3 -37.56(15) 7_575 . . 7_575 ?
B6 B6 B7 B4 -100.7(2) 7_575 . . . ?
B7 B3 B4 C1 -133.9(3) . . . . ?
B7 B3 B4 C1 -98.8(3) . . . 7_575 ?
B7 B3 B4 B3 -38.2(3) . . . 7_575 ?
B7 B3 B6 B2 138.6(2) . . . . ?
B7 B3 B6 B5 101.5(3) . . . . ?
B7 B3 B6 B6 37.74(17) . . . 7_575 ?

_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_complex3b
_database_code_depnum_ccdc_archive 'CCDC 2444574'
loop_
_audit_author_name
_audit_author_address
'Xu-Qiong Xiao'
;Hangzhou Normal University
China
;
_audit_update_record             
;
2025-04-17 deposited with the CCDC.	2025-05-06 downloaded from the CCDC.
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H36 B9 Cl N2 O2 Zn, C H Cl3, 2(C6 H16 N)'
_chemical_formula_sum            'C37 H69 B9 Cl4 N4 O2 Zn'
_chemical_formula_weight         906.42
_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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.390(6)
_cell_length_b                   12.226(7)
_cell_length_c                   22.240(13)
_cell_angle_alpha                103.925(12)
_cell_angle_beta                 99.199(12)
_cell_angle_gamma                97.975(12)
_cell_volume                     2660(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3782
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      20.581
_cell_measurement_theta_min      2.225
_shelx_estimated_absorpt_T_max   0.921
_shelx_estimated_absorpt_T_min   0.903
_exptl_absorpt_coefficient_mu    0.695
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5891
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1267 before and 0.0588 after correction.
The Ratio of minimum to maximum transmission is 0.7896.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.132
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             956
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0744
_diffrn_reflns_av_unetI/netI     0.1264
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.893
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            34030
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.893
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.505
_diffrn_reflns_theta_min         1.746
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.893
_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           30.0
_diffrn_source_power             1.35
_diffrn_source_voltage           45.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7136
_reflns_number_total             14512
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.434
_refine_diff_density_min         -0.547
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.960
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     550
_refine_ls_number_reflns         14512
_refine_ls_number_restraints     524
_refine_ls_R_factor_all          0.1441
_refine_ls_R_factor_gt           0.0642
_refine_ls_restrained_S_all      0.947
_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)+(0.0673P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1417
_refine_ls_wR_factor_ref         0.1737
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N3-H3B
 1 with sigma of 0.02
 B8-H8A
 1.2 with sigma of 0.02
 B9-H8A
 1.2 with sigma of 0.02
 N4-H4A
 1 with sigma of 0.02
3. Rigid bond restraints
 C25, C26
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C25 \\sim C26: within 2A with sigma of 0.02 and sigma for terminal atoms of
0.04 within 2A
5. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6.a Ternary CH refined with riding coordinates:
 C37(H37)
6.b Secondary CH2 refined with riding coordinates:
 C25(H25A,H25B), C27(H27A,H27B), C29(H29A,H29B), C31(H31A,H31B), C33(H33A,
 H33B), C35(H35A,H35B)
6.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C6(H6), C7(H7), C14(H14), C16(H16), C17(H17), C18(H18)
6.d Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C22(H22A,H22B,
 H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C28(H28A,
 H28B,H28C), C30(H30A,H30B,H30C), C32(H32A,H32B,H32C), C34(H34A,H34B,H34C),
 C36(H36A,H36B,H36C)
6.e Boron cage BH refined with riding coordinates:
 B1(H1), B2(H2), B3(H3A), B4(H4), B5(H5A), B6(H6A)
;
_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
Zn1 Zn 0.78386(3) 0.38550(3) 0.20965(2) 0.04031(12) Uani 1 1 d . . . . .
Cl1 Cl 0.92334(9) 0.26090(8) 0.23492(4) 0.0638(3) Uani 1 1 d . . . . .
O1 O 0.6394(2) 0.37955(17) 0.26079(8) 0.0415(5) Uani 1 1 d . . . . .
O2 O 0.8806(2) 0.53661(19) 0.26073(9) 0.0527(6) Uani 1 1 d . . . . .
N1 N 0.6363(2) 0.2630(2) 0.13839(10) 0.0389(6) Uani 1 1 d . . . . .
N2 N 0.8157(2) 0.4357(2) 0.12820(10) 0.0390(6) Uani 1 1 d . . . . .
C1 C 0.6394(3) 0.2603(2) 0.07319(12) 0.0376(7) Uani 1 1 d . . . . .
C2 C 0.7427(3) 0.3637(2) 0.06746(12) 0.0383(7) Uani 1 1 d . . . . .
C3 C 0.9047(3) 0.5211(3) 0.12972(13) 0.0422(7) Uani 1 1 d . . . . .
H3 H 0.918874 0.530207 0.090823 0.051 Uiso 1 1 calc R U . . .
C4 C 0.9843(3) 0.6039(3) 0.18458(13) 0.0430(7) Uani 1 1 d . . . . .
C5 C 1.0848(3) 0.6818(3) 0.17324(15) 0.0472(8) Uani 1 1 d . . . . .
H5 H 1.094876 0.676768 0.131905 0.057 Uiso 1 1 calc R U . . .
C6 C 1.1673(3) 0.7641(3) 0.22140(16) 0.0546(9) Uani 1 1 d . . . . .
H6 H 1.234672 0.813795 0.213353 0.065 Uiso 1 1 calc R U . . .
C7 C 1.1494(4) 0.7732(3) 0.28382(16) 0.0577(9) Uani 1 1 d . . . . .
H7 H 1.204961 0.830912 0.316449 0.069 Uiso 1 1 calc R U . . .
C8 C 1.0526(3) 0.6999(3) 0.29881(14) 0.0497(8) Uani 1 1 d . . . . .
C9 C 0.9692(3) 0.6100(3) 0.24837(14) 0.0436(7) Uani 1 1 d . . . . .
C10 C 1.0371(4) 0.7137(3) 0.36762(15) 0.0647(10) Uani 1 1 d . . . . .
C11 C 1.1286(5) 0.8212(4) 0.41285(18) 0.1044(17) Uani 1 1 d . . . . .
H11A H 1.219282 0.816208 0.410949 0.157 Uiso 1 1 calc R U . . .
H11B H 1.115827 0.826864 0.455227 0.157 Uiso 1 1 calc R U . . .
H11C H 1.107781 0.887962 0.400683 0.157 Uiso 1 1 calc R U . . .
C12 C 1.0735(4) 0.6101(4) 0.38900(17) 0.0824(12) Uani 1 1 d . . . . .
H12A H 1.021743 0.540931 0.359922 0.124 Uiso 1 1 calc R U . . .
H12B H 1.055549 0.614958 0.430491 0.124 Uiso 1 1 calc R U . . .
H12C H 1.166096 0.609281 0.390001 0.124 Uiso 1 1 calc R U . . .
C13 C 0.8934(4) 0.7245(4) 0.37324(17) 0.0832(13) Uani 1 1 d . . . . .
H13A H 0.870285 0.787637 0.357938 0.125 Uiso 1 1 calc R U . . .
H13B H 0.885685 0.737509 0.416741 0.125 Uiso 1 1 calc R U . . .
H13C H 0.834460 0.654974 0.348555 0.125 Uiso 1 1 calc R U . . .
C14 C 0.5584(3) 0.1843(3) 0.15139(13) 0.0423(7) Uani 1 1 d . . . . .
H14 H 0.510619 0.123805 0.117817 0.051 Uiso 1 1 calc R U . . .
C15 C 0.5394(3) 0.1829(3) 0.21459(13) 0.0412(7) Uani 1 1 d . . . . .
C16 C 0.4708(3) 0.0818(3) 0.22128(15) 0.0528(8) Uani 1 1 d . . . . .
H16 H 0.435748 0.020606 0.185749 0.063 Uiso 1 1 calc R U . . .
C17 C 0.4544(4) 0.0716(3) 0.27955(17) 0.0656(10) Uani 1 1 d . . . . .
H17 H 0.407895 0.004171 0.283837 0.079 Uiso 1 1 calc R U . . .
C18 C 0.5081(4) 0.1631(3) 0.33220(16) 0.0612(10) Uani 1 1 d . . . . .
H18 H 0.498303 0.154099 0.371662 0.073 Uiso 1 1 calc R U . . .
C19 C 0.5751(3) 0.2664(3) 0.32946(14) 0.0490(8) Uani 1 1 d . . . . .
C20 C 0.5876(3) 0.2797(3) 0.26798(13) 0.0414(7) Uani 1 1 d . . . . .
C21 C 0.6369(4) 0.3638(3) 0.38971(14) 0.0575(9) Uani 1 1 d . . . . .
C22 C 0.5802(5) 0.4728(4) 0.39022(17) 0.0844(13) Uani 1 1 d . . . . .
H22A H 0.600762 0.501145 0.355526 0.127 Uiso 1 1 calc R U . . .
H22B H 0.618563 0.529925 0.429307 0.127 Uiso 1 1 calc R U . . .
H22C H 0.485674 0.455933 0.386155 0.127 Uiso 1 1 calc R U . . .
C23 C 0.7869(4) 0.3904(4) 0.39334(18) 0.0833(13) Uani 1 1 d . . . . .
H23A H 0.824119 0.323822 0.396268 0.125 Uiso 1 1 calc R U . . .
H23B H 0.826923 0.452703 0.429982 0.125 Uiso 1 1 calc R U . . .
H23C H 0.803778 0.411470 0.356034 0.125 Uiso 1 1 calc R U . . .
C24 C 0.6131(5) 0.3288(4) 0.44999(16) 0.0993(16) Uani 1 1 d . . . . .
H24A H 0.519519 0.310934 0.448420 0.149 Uiso 1 1 calc R U . . .
H24B H 0.653331 0.391029 0.486612 0.149 Uiso 1 1 calc R U . . .
H24C H 0.651857 0.262684 0.452332 0.149 Uiso 1 1 calc R U . . .
B1 B 0.7367(4) 0.1818(4) -0.03338(17) 0.0529(10) Uani 1 1 d . . . . .
H1 H 0.786310 0.121940 -0.062697 0.064 Uiso 1 1 calc R U . . .
B2 B 0.6327(4) 0.1372(3) 0.01540(16) 0.0473(9) Uani 1 1 d . . . . .
H2 H 0.617287 0.048856 0.019814 0.057 Uiso 1 1 calc R U . . .
B3 B 0.5609(4) 0.1762(3) -0.05175(16) 0.0496(9) Uani 1 1 d . . . . .
H3A H 0.496620 0.111094 -0.092398 0.060 Uiso 1 1 calc R U . . .
B4 B 0.6753(4) 0.2958(4) -0.05932(16) 0.0529(10) Uani 1 1 d . . . . .
H4 H 0.687837 0.311362 -0.104921 0.063 Uiso 1 1 calc R U . . .
B5 B 0.8124(4) 0.3246(3) 0.00315(15) 0.0485(9) Uani 1 1 d . . . . .
H5A H 0.913659 0.357734 -0.001001 0.058 Uiso 1 1 calc R U . . .
B6 B 0.7854(4) 0.2301(3) 0.04903(18) 0.0510(9) Uani 1 1 d . . . . .
H6A H 0.867584 0.202927 0.075990 0.061 Uiso 1 1 calc R U . . .
B7 B 0.5074(4) 0.2224(3) 0.01851(16) 0.0447(8) Uani 1 1 d . . . . .
H7A H 0.420(3) 0.184(2) 0.0314(12) 0.039(7) Uiso 1 1 d . . . . .
B8 B 0.5251(4) 0.3164(4) -0.03270(17) 0.0500(9) Uani 1 1 d D . . . .
H8A H 0.575(2) 0.375(3) 0.0221(9) 0.090(12) Uiso 1 1 d D . . . .
H8B H 0.442(3) 0.340(2) -0.0624(13) 0.051(9) Uiso 1 1 d . . . . .
B9 B 0.6849(4) 0.4111(4) 0.00772(17) 0.0483(9) Uani 1 1 d D . . . .
H9 H 0.701(3) 0.497(3) 0.0104(12) 0.043(8) Uiso 1 1 d . . . . .
Cl2 Cl 1.14702(19) 0.34921(16) 0.44842(7) 0.1502(7) Uani 1 1 d . . . . .
Cl3 Cl 0.9790(2) 0.13093(17) 0.40723(9) 0.1553(7) Uani 1 1 d . . . . .
Cl4 Cl 1.20158(15) 0.17375(17) 0.34993(7) 0.1392(7) Uani 1 1 d . . . . .
C37 C 1.0787(5) 0.2332(5) 0.3844(2) 0.0951(15) Uani 1 1 d . . . . .
H37 H 1.023106 0.259499 0.352866 0.114 Uiso 1 1 calc R U . . .
N4 N 0.4250(3) 0.4656(3) 0.20206(16) 0.0656(8) Uani 1 1 d D . . . .
H4A H 0.497(3) 0.435(3) 0.2255(17) 0.104(15) Uiso 1 1 d D . . . .
C25 C 0.3488(6) 0.5146(5) 0.2490(2) 0.1118(18) Uani 1 1 d . U . . .
H25A H 0.285804 0.554124 0.229950 0.134 Uiso 1 1 calc R U . . .
H25B H 0.409046 0.570532 0.284297 0.134 Uiso 1 1 calc R U . . .
C26 C 0.2752(5) 0.4249(7) 0.2734(3) 0.149(3) Uani 1 1 d . U . . .
H26A H 0.200664 0.380941 0.241242 0.223 Uiso 1 1 calc R U . . .
H26B H 0.244453 0.461597 0.310229 0.223 Uiso 1 1 calc R U . . .
H26C H 0.333414 0.375062 0.284144 0.223 Uiso 1 1 calc R U . . .
C27 C 0.3412(4) 0.3715(4) 0.14935(19) 0.0776(12) Uani 1 1 d . . . . .
H27A H 0.313077 0.307737 0.166038 0.093 Uiso 1 1 calc R U . . .
H27B H 0.395162 0.345478 0.118930 0.093 Uiso 1 1 calc R U . . .
C28 C 0.2190(5) 0.4022(4) 0.1150(2) 0.0892(14) Uani 1 1 d . . . . .
H28A H 0.176397 0.339223 0.079090 0.134 Uiso 1 1 calc R U . . .
H28B H 0.244522 0.468870 0.100934 0.134 Uiso 1 1 calc R U . . .
H28C H 0.158644 0.417850 0.143070 0.134 Uiso 1 1 calc R U . . .
C29 C 0.4962(6) 0.5497(5) 0.1744(3) 0.142(3) Uani 1 1 d . . . . .
H29A H 0.539714 0.508403 0.143009 0.171 Uiso 1 1 calc R U . . .
H29B H 0.431168 0.584134 0.152597 0.171 Uiso 1 1 calc R U . . .
C30 C 0.5943(6) 0.6406(5) 0.2190(3) 0.152(3) Uani 1 1 d . . . . .
H30A H 0.648986 0.678817 0.196480 0.227 Uiso 1 1 calc R U . . .
H30B H 0.648487 0.608704 0.246935 0.227 Uiso 1 1 calc R U . . .
H30C H 0.550474 0.694546 0.243101 0.227 Uiso 1 1 calc R U . . .
N3 N 0.9276(3) 0.0045(3) 0.16753(17) 0.0699(9) Uani 1 1 d D . . . .
H3B H 0.900(4) 0.078(2) 0.179(2) 0.114(17) Uiso 1 1 d D . . . .
C31 C 0.9047(5) -0.0514(4) 0.2187(2) 0.0892(13) Uani 1 1 d . . . . .
H31A H 0.971432 -0.013159 0.256521 0.107 Uiso 1 1 calc R U . . .
H31B H 0.915537 -0.130615 0.205683 0.107 Uiso 1 1 calc R U . . .
C32 C 0.7694(5) -0.0483(5) 0.2344(3) 0.1145(18) Uani 1 1 d . . . . .
H32A H 0.754210 0.029111 0.243172 0.172 Uiso 1 1 calc R U . . .
H32B H 0.764514 -0.076445 0.270901 0.172 Uiso 1 1 calc R U . . .
H32C H 0.703103 -0.095697 0.199202 0.172 Uiso 1 1 calc R U . . .
C33 C 0.8362(4) -0.0543(4) 0.1041(2) 0.0853(13) Uani 1 1 d . . . . .
H33A H 0.744885 -0.059057 0.109466 0.102 Uiso 1 1 calc R U . . .
H33B H 0.849014 -0.007829 0.075058 0.102 Uiso 1 1 calc R U . . .
C34 C 0.8592(5) -0.1731(4) 0.0755(2) 0.1039(17) Uani 1 1 d . . . . .
H34A H 0.798810 -0.205995 0.035677 0.156 Uiso 1 1 calc R U . . .
H34B H 0.844702 -0.220167 0.103594 0.156 Uiso 1 1 calc R U . . .
H34C H 0.948775 -0.168930 0.069123 0.156 Uiso 1 1 calc R U . . .
C35 C 1.0720(4) 0.0194(4) 0.1641(2) 0.0769(12) Uani 1 1 d . . . . .
H35A H 1.124273 0.058364 0.205971 0.092 Uiso 1 1 calc R U . . .
H35B H 1.095458 -0.055707 0.151614 0.092 Uiso 1 1 calc R U . . .
C36 C 1.1074(5) 0.0852(4) 0.1194(3) 0.1010(16) Uani 1 1 d . . . . .
H36A H 1.063085 0.043351 0.077102 0.152 Uiso 1 1 calc R U . . .
H36B H 1.201628 0.096559 0.121905 0.152 Uiso 1 1 calc R U . . .
H36C H 1.080436 0.158244 0.130036 0.152 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 Cl1 2.3454(13) . ?
Zn1 O1 2.027(2) . ?
Zn1 O2 1.955(2) . ?
Zn1 N1 2.133(3) . ?
Zn1 N2 2.107(2) . ?
O1 C20 1.321(3) . ?
O2 C9 1.303(4) . ?
N1 C1 1.448(3) . ?
N1 C14 1.287(4) . ?
N2 C2 1.446(3) . ?
N2 C3 1.285(4) . ?
C1 C2 1.584(4) . ?
C1 B2 1.713(4) . ?
C1 B6 1.745(5) . ?
C1 B7 1.611(5) . ?
C2 B5 1.702(4) . ?
C2 B6 1.723(5) . ?
C2 B9 1.635(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.431(4) . ?
C4 C5 1.409(4) . ?
C4 C9 1.437(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.357(4) . ?
C6 H6 0.9300 . ?
C6 C7 1.410(5) . ?
C7 H7 0.9300 . ?
C7 C8 1.387(5) . ?
C8 C9 1.431(4) . ?
C8 C10 1.536(4) . ?
C10 C11 1.534(5) . ?
C10 C12 1.530(6) . ?
C10 C13 1.540(5) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14 0.9300 . ?
C14 C15 1.454(4) . ?
C15 C16 1.391(4) . ?
C15 C20 1.425(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.366(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.386(5) . ?
C18 H18 0.9300 . ?
C18 C19 1.374(5) . ?
C19 C20 1.439(4) . ?
C19 C21 1.540(5) . ?
C21 C22 1.528(5) . ?
C21 C23 1.533(5) . ?
C21 C24 1.547(5) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
B1 H1 1.1000 . ?
B1 B2 1.772(5) . ?
B1 B3 1.795(6) . ?
B1 B4 1.788(6) . ?
B1 B5 1.748(6) . ?
B1 B6 1.750(5) . ?
B2 H2 1.1000 . ?
B2 B3 1.760(5) . ?
B2 B6 1.754(6) . ?
B2 B7 1.777(5) . ?
B3 H3A 1.1000 . ?
B3 B4 1.811(6) . ?
B3 B7 1.735(5) . ?
B3 B8 1.770(6) . ?
B4 H4 1.1000 . ?
B4 B5 1.754(5) . ?
B4 B8 1.784(6) . ?
B4 B9 1.767(5) . ?
B5 H5A 1.1000 . ?
B5 B6 1.739(6) . ?
B5 B9 1.807(6) . ?
B6 H6A 1.1000 . ?
B7 H7A 1.07(3) . ?
B7 B8 1.813(5) . ?
B8 H8A 1.241(18) . ?
B8 H8B 1.12(3) . ?
B8 B9 1.843(6) . ?
B9 H8A 1.283(18) . ?
B9 H9 1.02(3) . ?
Cl2 C37 1.722(5) . ?
Cl3 C37 1.734(5) . ?
Cl4 C37 1.747(5) . ?
C37 H37 0.9800 . ?
N4 H4A 1.010(19) . ?
N4 C25 1.473(6) . ?
N4 C27 1.484(5) . ?
N4 C29 1.491(6) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C26 1.505(8) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C28 1.516(6) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.445(7) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
N3 H3B 0.974(19) . ?
N3 C31 1.495(5) . ?
N3 C33 1.517(5) . ?
N3 C35 1.503(5) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32 1.505(6) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C34 1.508(6) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C36 1.481(6) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 Cl1 107.51(7) . . ?
O1 Zn1 N1 82.54(9) . . ?
O1 Zn1 N2 137.85(9) . . ?
O2 Zn1 Cl1 103.43(8) . . ?
O2 Zn1 O1 95.10(8) . . ?
O2 Zn1 N1 157.74(10) . . ?
O2 Zn1 N2 88.52(9) . . ?
N1 Zn1 Cl1 98.35(8) . . ?
N2 Zn1 Cl1 112.41(7) . . ?
N2 Zn1 N1 78.91(10) . . ?
C20 O1 Zn1 118.86(17) . . ?
C9 O2 Zn1 130.75(18) . . ?
C1 N1 Zn1 117.25(18) . . ?
C14 N1 Zn1 121.98(19) . . ?
C14 N1 C1 120.1(2) . . ?
C2 N2 Zn1 117.97(18) . . ?
C3 N2 Zn1 123.0(2) . . ?
C3 N2 C2 118.7(2) . . ?
N1 C1 C2 112.2(2) . . ?
N1 C1 B2 123.6(3) . . ?
N1 C1 B6 115.1(2) . . ?
N1 C1 B7 122.3(2) . . ?
C2 C1 B2 111.9(2) . . ?
C2 C1 B6 62.1(2) . . ?
C2 C1 B7 114.5(2) . . ?
B2 C1 B6 61.0(2) . . ?
B7 C1 B2 64.6(2) . . ?
B7 C1 B6 115.7(2) . . ?
N2 C2 C1 112.9(2) . . ?
N2 C2 B5 123.7(2) . . ?
N2 C2 B6 112.8(2) . . ?
N2 C2 B9 124.6(3) . . ?
C1 C2 B5 111.3(2) . . ?
C1 C2 B6 63.5(2) . . ?
C1 C2 B9 110.7(3) . . ?
B5 C2 B6 61.0(2) . . ?
B9 C2 B5 65.5(2) . . ?
B9 C2 B6 116.4(2) . . ?
N2 C3 H3 116.4 . . ?
N2 C3 C4 127.3(3) . . ?
C4 C3 H3 116.4 . . ?
C3 C4 C9 124.5(3) . . ?
C5 C4 C3 115.7(3) . . ?
C5 C4 C9 119.7(3) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 C4 121.4(3) . . ?
C6 C5 H5 119.3 . . ?
C5 C6 H6 120.5 . . ?
C5 C6 C7 119.0(3) . . ?
C7 C6 H6 120.5 . . ?
C6 C7 H7 118.5 . . ?
C8 C7 C6 123.0(3) . . ?
C8 C7 H7 118.5 . . ?
C7 C8 C9 118.0(3) . . ?
C7 C8 C10 120.9(3) . . ?
C9 C8 C10 121.0(3) . . ?
O2 C9 C4 121.3(3) . . ?
O2 C9 C8 119.9(3) . . ?
C8 C9 C4 118.7(3) . . ?
C8 C10 C13 110.0(3) . . ?
C11 C10 C8 112.0(3) . . ?
C11 C10 C13 107.6(3) . . ?
C12 C10 C8 109.5(3) . . ?
C12 C10 C11 107.5(3) . . ?
C12 C10 C13 110.2(3) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N1 C14 H14 117.5 . . ?
N1 C14 C15 124.9(3) . . ?
C15 C14 H14 117.5 . . ?
C16 C15 C14 117.0(3) . . ?
C16 C15 C20 120.5(3) . . ?
C20 C15 C14 122.5(3) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 C15 120.6(3) . . ?
C17 C16 H16 119.7 . . ?
C16 C17 H17 120.4 . . ?
C16 C17 C18 119.1(3) . . ?
C18 C17 H17 120.4 . . ?
C17 C18 H18 118.1 . . ?
C19 C18 C17 123.8(3) . . ?
C19 C18 H18 118.1 . . ?
C18 C19 C20 117.4(3) . . ?
C18 C19 C21 121.6(3) . . ?
C20 C19 C21 121.0(3) . . ?
O1 C20 C15 120.6(2) . . ?
O1 C20 C19 121.1(3) . . ?
C15 C20 C19 118.3(3) . . ?
C19 C21 C24 111.6(3) . . ?
C22 C21 C19 112.4(3) . . ?
C22 C21 C23 109.1(4) . . ?
C22 C21 C24 107.3(3) . . ?
C23 C21 C19 108.3(3) . . ?
C23 C21 C24 108.2(3) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
B2 B1 H1 122.0 . . ?
B2 B1 B3 59.2(2) . . ?
B2 B1 B4 107.7(3) . . ?
B3 B1 H1 122.0 . . ?
B4 B1 H1 121.9 . . ?
B4 B1 B3 60.7(2) . . ?
B5 B1 H1 121.8 . . ?
B5 B1 B2 107.8(2) . . ?
B5 B1 B3 107.9(3) . . ?
B5 B1 B4 59.5(2) . . ?
B5 B1 B6 59.6(2) . . ?
B6 B1 H1 122.7 . . ?
B6 B1 B2 59.8(2) . . ?
B6 B1 B3 106.7(2) . . ?
B6 B1 B4 106.8(3) . . ?
C1 B2 B1 103.6(3) . . ?
C1 B2 H2 127.1 . . ?
C1 B2 B3 100.3(3) . . ?
C1 B2 B6 60.4(2) . . ?
C1 B2 B7 54.95(19) . . ?
B1 B2 H2 122.1 . . ?
B1 B2 B7 107.5(3) . . ?
B3 B2 B1 61.1(2) . . ?
B3 B2 H2 123.5 . . ?
B3 B2 B7 58.7(2) . . ?
B6 B2 B1 59.5(2) . . ?
B6 B2 H2 120.6 . . ?
B6 B2 B3 108.0(3) . . ?
B6 B2 B7 107.2(3) . . ?
B7 B2 H2 123.1 . . ?
B1 B3 H3A 121.6 . . ?
B1 B3 B4 59.4(2) . . ?
B2 B3 B1 59.8(2) . . ?
B2 B3 H3A 120.4 . . ?
B2 B3 B4 107.2(3) . . ?
B2 B3 B8 112.5(3) . . ?
B4 B3 H3A 123.5 . . ?
B7 B3 B1 108.3(3) . . ?
B7 B3 B2 61.1(2) . . ?
B7 B3 H3A 121.3 . . ?
B7 B3 B4 107.0(3) . . ?
B7 B3 B8 62.3(2) . . ?
B8 B3 B1 110.1(3) . . ?
B8 B3 H3A 118.7 . . ?
B8 B3 B4 59.7(2) . . ?
B1 B4 B3 59.8(2) . . ?
B1 B4 H4 121.7 . . ?
B3 B4 H4 123.8 . . ?
B5 B4 B1 59.1(2) . . ?
B5 B4 B3 107.0(3) . . ?
B5 B4 H4 120.4 . . ?
B5 B4 B8 112.7(2) . . ?
B5 B4 B9 61.8(2) . . ?
B8 B4 B1 109.8(3) . . ?
B8 B4 B3 59.0(2) . . ?
B8 B4 H4 119.0 . . ?
B9 B4 B1 108.5(3) . . ?
B9 B4 B3 106.9(2) . . ?
B9 B4 H4 120.9 . . ?
B9 B4 B8 62.5(2) . . ?
C2 B5 B1 105.0(2) . . ?
C2 B5 B4 102.0(2) . . ?
C2 B5 H5A 126.3 . . ?
C2 B5 B6 60.08(19) . . ?
C2 B5 B9 55.46(18) . . ?
B1 B5 B4 61.4(2) . . ?
B1 B5 H5A 121.2 . . ?
B1 B5 B9 108.5(3) . . ?
B4 B5 H5A 122.6 . . ?
B4 B5 B9 59.5(2) . . ?
B6 B5 B1 60.3(2) . . ?
B6 B5 B4 108.8(3) . . ?
B6 B5 H5A 120.6 . . ?
B6 B5 B9 107.2(2) . . ?
B9 B5 H5A 122.8 . . ?
C1 B6 B1 103.2(3) . . ?
C1 B6 B2 58.6(2) . . ?
C1 B6 H6A 126.7 . . ?
C2 B6 C1 54.36(17) . . ?
C2 B6 B1 104.0(3) . . ?
C2 B6 B2 103.6(3) . . ?
C2 B6 B5 58.9(2) . . ?
C2 B6 H6A 125.7 . . ?
B1 B6 B2 60.7(2) . . ?
B1 B6 H6A 123.1 . . ?
B2 B6 H6A 121.4 . . ?
B5 B6 C1 102.4(3) . . ?
B5 B6 B1 60.1(2) . . ?
B5 B6 B2 109.0(3) . . ?
B5 B6 H6A 122.1 . . ?
C1 B7 B2 60.5(2) . . ?
C1 B7 B3 105.6(3) . . ?
C1 B7 H7A 115.4(14) . . ?
C1 B7 B8 106.4(3) . . ?
B2 B7 H7A 113.4(15) . . ?
B2 B7 B8 109.7(3) . . ?
B3 B7 B2 60.2(2) . . ?
B3 B7 H7A 126.6(15) . . ?
B3 B7 B8 59.8(2) . . ?
B8 B7 H7A 130.4(15) . . ?
B3 B8 B4 61.3(2) . . ?
B3 B8 B7 57.9(2) . . ?
B3 B8 H8A 115.0(18) . . ?
B3 B8 H8B 121.2(15) . . ?
B3 B8 B9 105.4(3) . . ?
B4 B8 B7 104.8(3) . . ?
B4 B8 H8A 98.1(11) . . ?
B4 B8 H8B 121.5(14) . . ?
B4 B8 B9 58.3(2) . . ?
B7 B8 H8A 73.2(15) . . ?
B7 B8 H8B 125.7(15) . . ?
B7 B8 B9 101.4(3) . . ?
H8A B8 H8B 122(2) . . ?
B9 B8 H8A 44.0(9) . . ?
B9 B8 H8B 125.7(15) . . ?
C2 B9 B4 104.2(3) . . ?
C2 B9 B5 59.0(2) . . ?
C2 B9 B8 106.9(3) . . ?
C2 B9 H8A 80.8(14) . . ?
C2 B9 H9 121.3(16) . . ?
B4 B9 B5 58.8(2) . . ?
B4 B9 B8 59.2(2) . . ?
B4 B9 H8A 97.3(11) . . ?
B4 B9 H9 127.4(15) . . ?
B5 B9 B8 107.6(3) . . ?
B5 B9 H8A 120.7(17) . . ?
B5 B9 H9 123.8(16) . . ?
B8 B9 H8A 42.2(8) . . ?
B8 B9 H9 121.8(17) . . ?
H8A B9 H9 114(2) . . ?
Cl2 C37 Cl3 110.1(3) . . ?
Cl2 C37 Cl4 111.2(3) . . ?
Cl2 C37 H37 108.3 . . ?
Cl3 C37 Cl4 110.4(3) . . ?
Cl3 C37 H37 108.3 . . ?
Cl4 C37 H37 108.3 . . ?
C25 N4 H4A 106(2) . . ?
C25 N4 C27 112.1(3) . . ?
C25 N4 C29 115.2(4) . . ?
C27 N4 H4A 110(2) . . ?
C27 N4 C29 108.2(4) . . ?
C29 N4 H4A 105(3) . . ?
N4 C25 H25A 109.1 . . ?
N4 C25 H25B 109.1 . . ?
N4 C25 C26 112.6(4) . . ?
H25A C25 H25B 107.8 . . ?
C26 C25 H25A 109.1 . . ?
C26 C25 H25B 109.1 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N4 C27 H27A 108.4 . . ?
N4 C27 H27B 108.4 . . ?
N4 C27 C28 115.3(4) . . ?
H27A C27 H27B 107.5 . . ?
C28 C27 H27A 108.4 . . ?
C28 C27 H27B 108.4 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N4 C29 H29A 108.4 . . ?
N4 C29 H29B 108.4 . . ?
H29A C29 H29B 107.5 . . ?
C30 C29 N4 115.5(5) . . ?
C30 C29 H29A 108.4 . . ?
C30 C29 H29B 108.4 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C31 N3 H3B 106(3) . . ?
C31 N3 C33 113.9(3) . . ?
C31 N3 C35 109.7(3) . . ?
C33 N3 H3B 103(3) . . ?
C35 N3 H3B 111(3) . . ?
C35 N3 C33 113.3(3) . . ?
N3 C31 H31A 108.9 . . ?
N3 C31 H31B 108.9 . . ?
N3 C31 C32 113.3(4) . . ?
H31A C31 H31B 107.7 . . ?
C32 C31 H31A 108.9 . . ?
C32 C31 H31B 108.9 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N3 C33 H33A 108.9 . . ?
N3 C33 H33B 108.9 . . ?
H33A C33 H33B 107.8 . . ?
C34 C33 N3 113.2(3) . . ?
C34 C33 H33A 108.9 . . ?
C34 C33 H33B 108.9 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N3 C35 H35A 108.8 . . ?
N3 C35 H35B 108.8 . . ?
H35A C35 H35B 107.7 . . ?
C36 C35 N3 113.8(4) . . ?
C36 C35 H35A 108.8 . . ?
C36 C35 H35B 108.8 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 O1 C20 C15 -51.2(3) . . . . ?
Zn1 O1 C20 C19 130.5(3) . . . . ?
Zn1 O2 C9 C4 18.4(5) . . . . ?
Zn1 O2 C9 C8 -162.5(2) . . . . ?
Zn1 N1 C1 C2 -8.2(3) . . . . ?
Zn1 N1 C1 B2 130.8(2) . . . . ?
Zn1 N1 C1 B6 60.2(3) . . . . ?
Zn1 N1 C1 B7 -150.1(2) . . . . ?
Zn1 N1 C14 C15 14.2(4) . . . . ?
Zn1 N2 C2 C1 4.4(3) . . . . ?
Zn1 N2 C2 B5 -134.7(2) . . . . ?
Zn1 N2 C2 B6 -65.3(3) . . . . ?
Zn1 N2 C2 B9 143.6(2) . . . . ?
Zn1 N2 C3 C4 -8.2(4) . . . . ?
N1 C1 C2 N2 2.5(3) . . . . ?
N1 C1 C2 B5 146.7(3) . . . . ?
N1 C1 C2 B6 107.5(3) . . . . ?
N1 C1 C2 B9 -142.4(3) . . . . ?
N1 C1 B2 B1 -144.8(3) . . . . ?
N1 C1 B2 B3 152.7(3) . . . . ?
N1 C1 B2 B6 -102.3(3) . . . . ?
N1 C1 B2 B7 113.2(3) . . . . ?
N1 C1 B6 C2 -103.0(3) . . . . ?
N1 C1 B6 B1 159.1(3) . . . . ?
N1 C1 B6 B2 116.0(3) . . . . ?
N1 C1 B6 B5 -139.1(3) . . . . ?
N1 C1 B7 B2 -115.1(3) . . . . ?
N1 C1 B7 B3 -156.3(3) . . . . ?
N1 C1 B7 B8 141.2(3) . . . . ?
N1 C14 C15 C16 -168.5(3) . . . . ?
N1 C14 C15 C20 11.7(5) . . . . ?
N2 C2 B5 B1 141.1(3) . . . . ?
N2 C2 B5 B4 -155.6(3) . . . . ?
N2 C2 B5 B6 99.4(3) . . . . ?
N2 C2 B5 B9 -116.5(3) . . . . ?
N2 C2 B6 C1 105.2(2) . . . . ?
N2 C2 B6 B1 -158.5(2) . . . . ?
N2 C2 B6 B2 138.7(2) . . . . ?
N2 C2 B6 B5 -117.1(3) . . . . ?
N2 C2 B9 B4 154.5(3) . . . . ?
N2 C2 B9 B5 115.3(3) . . . . ?
N2 C2 B9 B8 -143.9(3) . . . . ?
N2 C3 C4 C5 173.3(3) . . . . ?
N2 C3 C4 C9 -5.5(5) . . . . ?
C1 N1 C14 C15 -175.1(3) . . . . ?
C1 C2 B5 B1 1.5(3) . . . . ?
C1 C2 B5 B4 64.7(3) . . . . ?
C1 C2 B5 B6 -40.3(3) . . . . ?
C1 C2 B5 B9 103.8(3) . . . . ?
C1 C2 B6 B1 96.3(3) . . . . ?
C1 C2 B6 B2 33.6(2) . . . . ?
C1 C2 B6 B5 137.7(3) . . . . ?
C1 C2 B9 B4 -65.6(3) . . . . ?
C1 C2 B9 B5 -104.8(3) . . . . ?
C1 C2 B9 B8 -4.0(3) . . . . ?
C1 B2 B3 B1 99.9(3) . . . . ?
C1 B2 B3 B4 62.7(3) . . . . ?
C1 B2 B3 B7 -37.5(2) . . . . ?
C1 B2 B3 B8 -1.0(4) . . . . ?
C1 B2 B6 C2 -31.8(2) . . . . ?
C1 B2 B6 B1 -130.4(3) . . . . ?
C1 B2 B6 B5 -93.2(3) . . . . ?
C1 B2 B7 B3 133.0(3) . . . . ?
C1 B2 B7 B8 98.2(3) . . . . ?
C1 B7 B8 B3 98.8(3) . . . . ?
C1 B7 B8 B4 57.6(3) . . . . ?
C1 B7 B8 B9 -2.3(3) . . . . ?
C2 N2 C3 C4 178.0(3) . . . . ?
C2 C1 B2 B1 -5.6(3) . . . . ?
C2 C1 B2 B3 -68.1(3) . . . . ?
C2 C1 B2 B6 36.9(3) . . . . ?
C2 C1 B2 B7 -107.6(3) . . . . ?
C2 C1 B6 B1 -98.0(3) . . . . ?
C2 C1 B6 B2 -141.0(3) . . . . ?
C2 C1 B6 B5 -36.1(2) . . . . ?
C2 C1 B7 B2 103.8(3) . . . . ?
C2 C1 B7 B3 62.5(3) . . . . ?
C2 C1 B7 B8 0.0(3) . . . . ?
C2 B5 B6 C1 34.0(2) . . . . ?
C2 B5 B6 B1 132.2(3) . . . . ?
C2 B5 B6 B2 94.8(3) . . . . ?
C2 B5 B9 B4 -134.3(3) . . . . ?
C2 B5 B9 B8 -99.4(3) . . . . ?
C3 N2 C2 C1 178.5(3) . . . . ?
C3 N2 C2 B5 39.4(4) . . . . ?
C3 N2 C2 B6 108.8(3) . . . . ?
C3 N2 C2 B9 -42.3(4) . . . . ?
C3 C4 C5 C6 -179.7(3) . . . . ?
C3 C4 C9 O2 1.3(5) . . . . ?
C3 C4 C9 C8 -177.8(3) . . . . ?
C4 C5 C6 C7 -1.6(5) . . . . ?
C5 C4 C9 O2 -177.4(3) . . . . ?
C5 C4 C9 C8 3.5(5) . . . . ?
C5 C6 C7 C8 1.5(5) . . . . ?
C6 C7 C8 C9 1.1(5) . . . . ?
C6 C7 C8 C10 -179.9(3) . . . . ?
C7 C8 C9 O2 177.3(3) . . . . ?
C7 C8 C9 C4 -3.6(5) . . . . ?
C7 C8 C10 C11 5.8(5) . . . . ?
C7 C8 C10 C12 -113.4(4) . . . . ?
C7 C8 C10 C13 125.5(4) . . . . ?
C9 C4 C5 C6 -0.9(5) . . . . ?
C9 C8 C10 C11 -175.2(4) . . . . ?
C9 C8 C10 C12 65.6(4) . . . . ?
C9 C8 C10 C13 -55.6(5) . . . . ?
C10 C8 C9 O2 -1.7(5) . . . . ?
C10 C8 C9 C4 177.4(3) . . . . ?
C14 N1 C1 C2 -179.4(3) . . . . ?
C14 N1 C1 B2 -40.3(4) . . . . ?
C14 N1 C1 B6 -110.9(3) . . . . ?
C14 N1 C1 B7 38.7(4) . . . . ?
C14 C15 C16 C17 176.8(3) . . . . ?
C14 C15 C20 O1 7.5(5) . . . . ?
C14 C15 C20 C19 -174.1(3) . . . . ?
C15 C16 C17 C18 -0.5(6) . . . . ?
C16 C15 C20 O1 -172.3(3) . . . . ?
C16 C15 C20 C19 6.1(5) . . . . ?
C16 C17 C18 C19 1.8(6) . . . . ?
C17 C18 C19 C20 1.0(6) . . . . ?
C17 C18 C19 C21 -177.9(3) . . . . ?
C18 C19 C20 O1 173.6(3) . . . . ?
C18 C19 C20 C15 -4.8(5) . . . . ?
C18 C19 C21 C22 -120.4(4) . . . . ?
C18 C19 C21 C23 119.0(4) . . . . ?
C18 C19 C21 C24 0.1(5) . . . . ?
C20 C15 C16 C17 -3.4(5) . . . . ?
C20 C19 C21 C22 60.7(4) . . . . ?
C20 C19 C21 C23 -59.8(4) . . . . ?
C20 C19 C21 C24 -178.8(3) . . . . ?
C21 C19 C20 O1 -7.5(5) . . . . ?
C21 C19 C20 C15 174.1(3) . . . . ?
B1 B2 B3 B4 -37.2(2) . . . . ?
B1 B2 B3 B7 -137.5(3) . . . . ?
B1 B2 B3 B8 -100.9(3) . . . . ?
B1 B2 B6 C1 130.4(3) . . . . ?
B1 B2 B6 C2 98.6(3) . . . . ?
B1 B2 B6 B5 37.2(3) . . . . ?
B1 B2 B7 C1 -94.6(3) . . . . ?
B1 B2 B7 B3 38.3(2) . . . . ?
B1 B2 B7 B8 3.6(3) . . . . ?
B1 B3 B4 B5 -37.1(2) . . . . ?
B1 B3 B4 B8 -143.8(3) . . . . ?
B1 B3 B4 B9 -102.0(3) . . . . ?
B1 B3 B7 C1 3.4(4) . . . . ?
B1 B3 B7 B2 -38.0(3) . . . . ?
B1 B3 B7 B8 103.7(3) . . . . ?
B1 B3 B8 B4 32.8(2) . . . . ?
B1 B3 B8 B7 -100.7(3) . . . . ?
B1 B3 B8 B9 -6.7(3) . . . . ?
B1 B4 B5 C2 -100.7(3) . . . . ?
B1 B4 B5 B6 -38.5(2) . . . . ?
B1 B4 B5 B9 -137.8(3) . . . . ?
B1 B4 B8 B3 -32.8(3) . . . . ?
B1 B4 B8 B7 6.7(3) . . . . ?
B1 B4 B8 B9 101.1(3) . . . . ?
B1 B4 B9 C2 -1.8(4) . . . . ?
B1 B4 B9 B5 37.5(3) . . . . ?
B1 B4 B9 B8 -103.2(3) . . . . ?
B1 B5 B6 C1 -98.2(3) . . . . ?
B1 B5 B6 C2 -132.2(3) . . . . ?
B1 B5 B6 B2 -37.5(3) . . . . ?
B1 B5 B9 C2 95.8(3) . . . . ?
B1 B5 B9 B4 -38.5(2) . . . . ?
B1 B5 B9 B8 -3.6(3) . . . . ?
B2 C1 C2 N2 -141.5(3) . . . . ?
B2 C1 C2 B5 2.8(3) . . . . ?
B2 C1 C2 B6 -36.4(2) . . . . ?
B2 C1 C2 B9 73.6(3) . . . . ?
B2 C1 B6 C2 141.0(3) . . . . ?
B2 C1 B6 B1 43.0(3) . . . . ?
B2 C1 B6 B5 104.8(3) . . . . ?
B2 C1 B7 B3 -41.2(3) . . . . ?
B2 C1 B7 B8 -103.7(3) . . . . ?
B2 B1 B3 B4 137.9(3) . . . . ?
B2 B1 B3 B7 38.6(3) . . . . ?
B2 B1 B3 B8 105.0(3) . . . . ?
B2 B1 B4 B3 -37.2(2) . . . . ?
B2 B1 B4 B5 100.6(3) . . . . ?
B2 B1 B4 B8 -4.7(4) . . . . ?
B2 B1 B4 B9 61.9(3) . . . . ?
B2 B1 B5 C2 -4.9(3) . . . . ?
B2 B1 B5 B4 -100.5(3) . . . . ?
B2 B1 B5 B6 36.7(3) . . . . ?
B2 B1 B5 B9 -62.9(3) . . . . ?
B2 B1 B6 C1 -41.9(2) . . . . ?
B2 B1 B6 C2 -97.9(3) . . . . ?
B2 B1 B6 B5 -138.7(3) . . . . ?
B2 B3 B4 B1 37.4(2) . . . . ?
B2 B3 B4 B5 0.3(3) . . . . ?
B2 B3 B4 B8 -106.5(3) . . . . ?
B2 B3 B4 B9 -64.6(3) . . . . ?
B2 B3 B7 C1 41.4(3) . . . . ?
B2 B3 B7 B8 141.6(3) . . . . ?
B2 B3 B8 B4 97.4(3) . . . . ?
B2 B3 B8 B7 -36.0(3) . . . . ?
B2 B3 B8 B9 58.0(3) . . . . ?
B2 B7 B8 B3 34.9(3) . . . . ?
B2 B7 B8 B4 -6.3(3) . . . . ?
B2 B7 B8 B9 -66.2(3) . . . . ?
B3 B1 B2 C1 -94.4(3) . . . . ?
B3 B1 B2 B6 -137.4(3) . . . . ?
B3 B1 B2 B7 -37.3(2) . . . . ?
B3 B1 B4 B5 137.8(2) . . . . ?
B3 B1 B4 B8 32.5(2) . . . . ?
B3 B1 B4 B9 99.2(3) . . . . ?
B3 B1 B5 C2 57.6(3) . . . . ?
B3 B1 B5 B4 -38.0(2) . . . . ?
B3 B1 B5 B6 99.2(3) . . . . ?
B3 B1 B5 B9 -0.4(3) . . . . ?
B3 B1 B6 C1 -4.5(3) . . . . ?
B3 B1 B6 C2 -60.6(3) . . . . ?
B3 B1 B6 B2 37.4(3) . . . . ?
B3 B1 B6 B5 -101.4(3) . . . . ?
B3 B2 B6 C1 91.8(3) . . . . ?
B3 B2 B6 C2 60.0(3) . . . . ?
B3 B2 B6 B1 -38.6(3) . . . . ?
B3 B2 B6 B5 -1.4(3) . . . . ?
B3 B2 B7 C1 -133.0(3) . . . . ?
B3 B2 B7 B8 -34.8(3) . . . . ?
B3 B4 B5 C2 -63.3(3) . . . . ?
B3 B4 B5 B1 37.4(2) . . . . ?
B3 B4 B5 B6 -1.1(3) . . . . ?
B3 B4 B5 B9 -100.4(3) . . . . ?
B3 B4 B8 B7 39.5(2) . . . . ?
B3 B4 B8 B9 134.0(3) . . . . ?
B3 B4 B9 C2 61.3(3) . . . . ?
B3 B4 B9 B5 100.6(3) . . . . ?
B3 B4 B9 B8 -40.1(3) . . . . ?
B3 B7 B8 B4 -41.2(3) . . . . ?
B3 B7 B8 B9 -101.1(3) . . . . ?
B3 B8 B9 C2 -55.8(3) . . . . ?
B3 B8 B9 B4 40.9(2) . . . . ?
B3 B8 B9 B5 6.3(3) . . . . ?
B4 B1 B2 C1 -56.5(3) . . . . ?
B4 B1 B2 B3 37.9(2) . . . . ?
B4 B1 B2 B6 -99.4(3) . . . . ?
B4 B1 B2 B7 0.6(3) . . . . ?
B4 B1 B3 B2 -137.9(3) . . . . ?
B4 B1 B3 B7 -99.3(3) . . . . ?
B4 B1 B3 B8 -32.9(2) . . . . ?
B4 B1 B5 C2 95.6(3) . . . . ?
B4 B1 B5 B6 137.3(3) . . . . ?
B4 B1 B5 B9 37.6(2) . . . . ?
B4 B1 B6 C1 59.2(3) . . . . ?
B4 B1 B6 C2 3.2(3) . . . . ?
B4 B1 B6 B2 101.1(3) . . . . ?
B4 B1 B6 B5 -37.6(3) . . . . ?
B4 B3 B7 C1 -59.2(3) . . . . ?
B4 B3 B7 B2 -100.7(3) . . . . ?
B4 B3 B7 B8 41.0(3) . . . . ?
B4 B3 B8 B7 -133.5(3) . . . . ?
B4 B3 B8 B9 -39.4(2) . . . . ?
B4 B5 B6 C1 -59.2(3) . . . . ?
B4 B5 B6 C2 -93.2(3) . . . . ?
B4 B5 B6 B1 39.0(3) . . . . ?
B4 B5 B6 B2 1.5(3) . . . . ?
B4 B5 B9 C2 134.3(3) . . . . ?
B4 B5 B9 B8 34.8(2) . . . . ?
B4 B8 B9 C2 -96.7(3) . . . . ?
B4 B8 B9 B5 -34.6(2) . . . . ?
B5 C2 B6 C1 -137.7(3) . . . . ?
B5 C2 B6 B1 -41.4(2) . . . . ?
B5 C2 B6 B2 -104.2(3) . . . . ?
B5 C2 B9 B4 39.2(2) . . . . ?
B5 C2 B9 B8 100.8(3) . . . . ?
B5 B1 B2 C1 6.3(3) . . . . ?
B5 B1 B2 B3 100.7(3) . . . . ?
B5 B1 B2 B6 -36.7(3) . . . . ?
B5 B1 B2 B7 63.4(3) . . . . ?
B5 B1 B3 B2 -100.4(3) . . . . ?
B5 B1 B3 B4 37.5(2) . . . . ?
B5 B1 B3 B7 -61.8(3) . . . . ?
B5 B1 B3 B8 4.6(3) . . . . ?
B5 B1 B4 B3 -137.8(2) . . . . ?
B5 B1 B4 B8 -105.2(3) . . . . ?
B5 B1 B4 B9 -38.6(3) . . . . ?
B5 B1 B6 C1 96.9(3) . . . . ?
B5 B1 B6 C2 40.8(2) . . . . ?
B5 B1 B6 B2 138.7(3) . . . . ?
B5 B4 B8 B3 -96.7(3) . . . . ?
B5 B4 B8 B7 -57.2(4) . . . . ?
B5 B4 B8 B9 37.2(3) . . . . ?
B5 B4 B9 C2 -39.3(2) . . . . ?
B5 B4 B9 B8 -140.7(3) . . . . ?
B6 C1 C2 N2 -105.1(3) . . . . ?
B6 C1 C2 B5 39.2(2) . . . . ?
B6 C1 C2 B9 110.0(3) . . . . ?
B6 C1 B2 B1 -42.5(2) . . . . ?
B6 C1 B2 B3 -105.0(3) . . . . ?
B6 C1 B2 B7 -144.5(3) . . . . ?
B6 C1 B7 B2 34.3(3) . . . . ?
B6 C1 B7 B3 -6.9(4) . . . . ?
B6 C1 B7 B8 -69.4(3) . . . . ?
B6 C2 B5 B1 41.7(3) . . . . ?
B6 C2 B5 B4 105.0(3) . . . . ?
B6 C2 B5 B9 144.1(3) . . . . ?
B6 C2 B9 B4 4.2(4) . . . . ?
B6 C2 B9 B5 -34.9(3) . . . . ?
B6 C2 B9 B8 65.9(3) . . . . ?
B6 B1 B2 C1 43.0(2) . . . . ?
B6 B1 B2 B3 137.4(3) . . . . ?
B6 B1 B2 B7 100.1(3) . . . . ?
B6 B1 B3 B2 -37.7(3) . . . . ?
B6 B1 B3 B4 100.2(3) . . . . ?
B6 B1 B3 B7 0.9(4) . . . . ?
B6 B1 B3 B8 67.3(3) . . . . ?
B6 B1 B4 B3 -100.1(3) . . . . ?
B6 B1 B4 B5 37.7(2) . . . . ?
B6 B1 B4 B8 -67.6(3) . . . . ?
B6 B1 B4 B9 -0.9(4) . . . . ?
B6 B1 B5 C2 -41.6(2) . . . . ?
B6 B1 B5 B4 -137.3(3) . . . . ?
B6 B1 B5 B9 -99.7(3) . . . . ?
B6 B2 B3 B1 37.9(2) . . . . ?
B6 B2 B3 B4 0.7(3) . . . . ?
B6 B2 B3 B7 -99.6(3) . . . . ?
B6 B2 B3 B8 -63.1(3) . . . . ?
B6 B2 B7 C1 -31.9(2) . . . . ?
B6 B2 B7 B3 101.0(3) . . . . ?
B6 B2 B7 B8 66.3(3) . . . . ?
B6 B5 B9 C2 32.2(2) . . . . ?
B6 B5 B9 B4 -102.1(3) . . . . ?
B6 B5 B9 B8 -67.3(3) . . . . ?
B7 C1 C2 N2 147.5(2) . . . . ?
B7 C1 C2 B5 -68.2(3) . . . . ?
B7 C1 C2 B6 -107.4(3) . . . . ?
B7 C1 C2 B9 2.6(3) . . . . ?
B7 C1 B2 B1 102.0(3) . . . . ?
B7 C1 B2 B3 39.5(2) . . . . ?
B7 C1 B2 B6 144.5(3) . . . . ?
B7 C1 B6 C2 105.4(3) . . . . ?
B7 C1 B6 B1 7.4(4) . . . . ?
B7 C1 B6 B2 -35.6(3) . . . . ?
B7 C1 B6 B5 69.2(3) . . . . ?
B7 B2 B3 B1 137.5(3) . . . . ?
B7 B2 B3 B4 100.3(3) . . . . ?
B7 B2 B3 B8 36.5(3) . . . . ?
B7 B2 B6 C1 29.9(2) . . . . ?
B7 B2 B6 C2 -1.9(3) . . . . ?
B7 B2 B6 B1 -100.5(3) . . . . ?
B7 B2 B6 B5 -63.3(3) . . . . ?
B7 B3 B4 B1 101.6(3) . . . . ?
B7 B3 B4 B5 64.5(3) . . . . ?
B7 B3 B4 B8 -42.2(3) . . . . ?
B7 B3 B4 B9 -0.4(4) . . . . ?
B7 B3 B8 B4 133.5(3) . . . . ?
B7 B3 B8 B9 94.0(3) . . . . ?
B7 B8 B9 C2 3.7(3) . . . . ?
B7 B8 B9 B4 100.4(3) . . . . ?
B7 B8 B9 B5 65.8(3) . . . . ?
B8 B3 B4 B1 143.8(3) . . . . ?
B8 B3 B4 B5 106.7(3) . . . . ?
B8 B3 B4 B9 41.9(3) . . . . ?
B8 B3 B7 C1 -100.2(3) . . . . ?
B8 B3 B7 B2 -141.6(3) . . . . ?
B8 B4 B5 C2 -0.4(4) . . . . ?
B8 B4 B5 B1 100.3(3) . . . . ?
B8 B4 B5 B6 61.8(4) . . . . ?
B8 B4 B5 B9 -37.5(3) . . . . ?
B8 B4 B9 C2 101.4(3) . . . . ?
B8 B4 B9 B5 140.7(3) . . . . ?
B9 C2 B5 B1 -102.4(3) . . . . ?
B9 C2 B5 B4 -39.1(3) . . . . ?
B9 C2 B5 B6 -144.1(3) . . . . ?
B9 C2 B6 C1 -101.1(3) . . . . ?
B9 C2 B6 B1 -4.9(4) . . . . ?
B9 C2 B6 B2 -67.6(3) . . . . ?
B9 C2 B6 B5 36.6(3) . . . . ?
B9 B4 B5 C2 37.1(2) . . . . ?
B9 B4 B5 B1 137.8(3) . . . . ?
B9 B4 B5 B6 99.3(3) . . . . ?
B9 B4 B8 B3 -134.0(3) . . . . ?
B9 B4 B8 B7 -94.5(3) . . . . ?
B9 B5 B6 C1 3.6(3) . . . . ?
B9 B5 B6 C2 -30.4(2) . . . . ?
B9 B5 B6 B1 101.8(3) . . . . ?
B9 B5 B6 B2 64.4(3) . . . . ?
C25 N4 C27 C28 55.2(5) . . . . ?
C25 N4 C29 C30 60.5(7) . . . . ?
C27 N4 C25 C26 53.6(5) . . . . ?
C27 N4 C29 C30 -173.1(5) . . . . ?
C29 N4 C25 C26 177.9(4) . . . . ?
C29 N4 C27 C28 -72.9(5) . . . . ?
C31 N3 C33 C34 -66.0(5) . . . . ?
C31 N3 C35 C36 -173.9(4) . . . . ?
C33 N3 C31 C32 -63.5(5) . . . . ?
C33 N3 C35 C36 57.6(5) . . . . ?
C35 N3 C31 C32 168.4(4) . . . . ?
C35 N3 C33 C34 60.3(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
