# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
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# 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 
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data_Tp_MePh_Zn_1
_database_code_depnum_ccdc_archive 'CCDC 1999816'
loop_
_audit_author_name
_audit_author_address
'Benjamin Dick'
;University of California, San Diego
United States of America
;
_audit_update_record             
;
2020-04-28 deposited with the CCDC.	2020-06-17 downloaded from the CCDC.
;
_audit_creation_date             2020-01-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H33 B N8 O2 Zn, C H4 O, C3 H3'
_chemical_formula_sum            'C42 H40 B N8 O3 Zn'
_chemical_formula_weight         781.00
_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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.1116(16)
_cell_length_b                   22.132(3)
_cell_length_c                   16.382(2)
_cell_angle_alpha                90
_cell_angle_beta                 105.947(5)
_cell_angle_gamma                90
_cell_volume                     3873.7(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3585
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      21.54
_cell_measurement_theta_min      2.19
_shelx_estimated_absorpt_T_max   0.904
_shelx_estimated_absorpt_T_min   0.726
_exptl_absorpt_coefficient_mu    0.684
_exptl_absorpt_correction_T_max  0.0921
_exptl_absorpt_correction_T_min  0.0552
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0897 before and 0.0639 after correction. The Ratio of minimum to maximum transmission is 0.5993. 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    1.339
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1628
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0636
_diffrn_reflns_av_unetI/netI     0.0592
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            36424
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.802
_diffrn_reflns_theta_min         2.586
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker APEX-II CCD'
_diffrn_detector_area_resol_mean 8.258
_diffrn_detector_type            'CCD Area Detector'
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'Double Bounce Multilayer Mirrors'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Micro Focus Rotating Anode'
_diffrn_source_type              'Bruker TXS'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5284
_reflns_number_total             7278
_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 V8.38A (?, 2016)'
_computing_data_collection       'APEX3 v2016.1-0 (Bruker, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.704
_refine_diff_density_min         -1.085
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     501
_refine_ls_number_reflns         7278
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0836
_refine_ls_R_factor_gt           0.0543
_refine_ls_restrained_S_all      1.041
_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)+(0.0695P)²+3.7237P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1275
_refine_ls_wR_factor_ref         0.1428
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Rigid body (RIGU) restrains
 C40, C41, C42, C40, C41, C42
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.004
3.a Ternary CH refined with riding coordinates:
 B1(H1)
3.b Aromatic/amide H refined with riding coordinates:
 N8(H8), C3(H3), C13(H13), C7(H7), C10(H10), C37(H37), C6(H6), C34(H34),
 C30(H30), C23(H23), C35(H35), C26(H26), C20(H20), C8(H8A), C9(H9), C36(H36),
 C28(H28), C27(H27), C16(H16), C19(H19), C29(H29), C18(H18), C17(H17), C40(H40),
  C41(H41), C42(H42)
3.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C21(H21A,H21B,H21C), C11(H11A,H11B,H11C), C39(H39A,H39B,H39C)
3.d Idealised tetrahedral OH refined as rotating group:
 O3(H3A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.34427(4) 0.81839(2) 0.41324(2) 0.02379(14) Uani 1 1 d . . . . .
O1 O 0.1816(2) 0.78304(10) 0.34382(15) 0.0275(6) Uani 1 1 d . . . . .
O2 O 0.0146(3) 0.72806(11) 0.35026(16) 0.0371(6) Uani 1 1 d . . . . .
N7 N 0.2933(3) 0.76361(11) 0.50579(18) 0.0247(6) Uani 1 1 d . . . . .
O3 O 0.5699(3) 0.77688(13) 0.68090(17) 0.0452(7) Uani 1 1 d . . . . .
H3A H 0.5923 0.7588 0.7277 0.068 Uiso 1 1 calc GR . . . .
N8 N 0.3260(3) 0.75747(11) 0.59104(18) 0.0240(6) Uani 1 1 d . . . . .
H8 H 0.4003 0.7662 0.6249 0.029 Uiso 1 1 calc R . . . .
N1 N 0.4748(3) 0.90336(11) 0.33294(18) 0.0239(6) Uani 1 1 d . . . . .
N6 N 0.5085(3) 0.78000(11) 0.40228(17) 0.0221(6) Uani 1 1 d . . . . .
N2 N 0.3524(3) 0.88664(11) 0.32321(18) 0.0250(6) Uani 1 1 d . . . . .
N5 N 0.6064(3) 0.82038(11) 0.41688(17) 0.0225(6) Uani 1 1 d . . . . .
N3 N 0.5339(3) 0.90574(12) 0.49389(18) 0.0254(7) Uani 1 1 d . . . . .
N4 N 0.4240(3) 0.88425(12) 0.50450(18) 0.0259(7) Uani 1 1 d . . . . .
C32 C 0.1761(3) 0.74592(13) 0.4769(2) 0.0233(8) Uani 1 1 d . . . . .
C38 C 0.2284(3) 0.73602(13) 0.6172(2) 0.0239(8) Uani 1 1 d . . . . .
C31 C 0.1168(3) 0.75160(14) 0.3836(2) 0.0265(8) Uani 1 1 d . . . . .
C5 C 0.1502(3) 0.90000(13) 0.2156(2) 0.0270(8) Uani 1 1 d . . . . .
C33 C 0.1282(3) 0.72653(13) 0.5439(2) 0.0242(8) Uani 1 1 d . . . . .
C3 C 0.3686(3) 0.93219(14) 0.2047(2) 0.0272(8) Uani 1 1 d . . . . .
H3 H 0.3471 0.9486 0.1490 0.033 Uiso 1 1 calc R . . . .
C4 C 0.2868(3) 0.90497(14) 0.2455(2) 0.0247(8) Uani 1 1 d . . . . .
C2 C 0.4850(3) 0.93047(13) 0.2608(2) 0.0260(8) Uani 1 1 d . . . . .
C13 C 0.5231(3) 0.93781(14) 0.6188(2) 0.0271(8) Uani 1 1 d . . . . .
H13 H 0.5419 0.9568 0.6728 0.033 Uiso 1 1 calc R . . . .
C24 C 0.5602(3) 0.72477(14) 0.3984(2) 0.0221(7) Uani 1 1 d . . . . .
C14 C 0.4159(3) 0.90438(14) 0.5802(2) 0.0250(8) Uani 1 1 d . . . . .
C25 C 0.4845(3) 0.66929(14) 0.3772(2) 0.0259(8) Uani 1 1 d . . . . .
C7 C -0.0388(4) 0.88924(16) 0.1004(3) 0.0364(9) Uani 1 1 d . . . . .
H7 H -0.0777 0.8824 0.0419 0.044 Uiso 1 1 calc R . . . .
C10 C 0.0763(3) 0.90789(15) 0.2705(2) 0.0298(8) Uani 1 1 d . . . . .
H10 H 0.1149 0.9143 0.3292 0.036 Uiso 1 1 calc R . . . .
C15 C 0.3055(4) 0.89647(14) 0.6118(2) 0.0286(8) Uani 1 1 d . . . . .
C37 C 0.2176(4) 0.72574(14) 0.6994(2) 0.0284(8) Uani 1 1 d . . . . .
H37 H 0.2856 0.7320 0.7485 0.034 Uiso 1 1 calc R . . . .
C22 C 0.7149(3) 0.79174(15) 0.4234(2) 0.0270(8) Uani 1 1 d . . . . .
C6 C 0.0900(4) 0.89109(15) 0.1298(2) 0.0314(9) Uani 1 1 d . . . . .
H6 H 0.1387 0.8862 0.0908 0.038 Uiso 1 1 calc R . . . .
C34 C 0.0132(3) 0.70541(15) 0.5523(2) 0.0298(8) Uani 1 1 d . . . . .
H34 H -0.0553 0.6982 0.5039 0.036 Uiso 1 1 calc R . . . .
C12 C 0.5954(3) 0.93794(14) 0.5638(2) 0.0271(8) Uani 1 1 d . . . . .
C30 C 0.3598(4) 0.67104(15) 0.3313(3) 0.0347(9) Uani 1 1 d . . . . .
H30 H 0.3204 0.7090 0.3153 0.042 Uiso 1 1 calc R . . . .
C23 C 0.6880(3) 0.73049(15) 0.4121(2) 0.0272(8) Uani 1 1 d . . . . .
H23 H 0.7461 0.6988 0.4135 0.033 Uiso 1 1 calc R . . . .
C35 C 0.0030(4) 0.69561(16) 0.6324(3) 0.0344(9) Uani 1 1 d . . . . .
H35 H -0.0741 0.6812 0.6394 0.041 Uiso 1 1 calc R . . . .
C26 C 0.5411(4) 0.61294(15) 0.3999(2) 0.0312(9) Uani 1 1 d . . . . .
H26 H 0.6265 0.6106 0.4317 0.037 Uiso 1 1 calc R . . . .
C20 C 0.3205(4) 0.88502(16) 0.6979(2) 0.0367(9) Uani 1 1 d . . . . .
H20 H 0.4017 0.8780 0.7347 0.044 Uiso 1 1 calc R . . . .
C8 C -0.1116(4) 0.89733(15) 0.1560(3) 0.0354(9) Uani 1 1 d . . . . .
H8A H -0.2004 0.8966 0.1360 0.042 Uiso 1 1 calc R . . . .
C9 C -0.0528(4) 0.90650(17) 0.2411(3) 0.0365(9) Uani 1 1 d . . . . .
H9 H -0.1018 0.9119 0.2798 0.044 Uiso 1 1 calc R . . . .
C1 C 0.6073(3) 0.95241(16) 0.2505(2) 0.0318(9) Uani 1 1 d . . . . .
H1A H 0.6453 0.9806 0.2964 0.048 Uiso 1 1 calc GR . . . .
H1B H 0.5933 0.9730 0.1957 0.048 Uiso 1 1 calc GR . . . .
H1C H 0.6635 0.9180 0.2526 0.048 Uiso 1 1 calc GR . . . .
C36 C 0.1032(4) 0.70624(15) 0.7046(2) 0.0302(8) Uani 1 1 d . . . . .
H36 H 0.0911 0.6996 0.7591 0.036 Uiso 1 1 calc R . . . .
C21 C 0.8372(3) 0.82291(16) 0.4381(3) 0.0360(9) Uani 1 1 d . . . . .
H21A H 0.8252 0.8617 0.4081 0.054 Uiso 1 1 calc GR . . . .
H21B H 0.8946 0.7977 0.4169 0.054 Uiso 1 1 calc GR . . . .
H21C H 0.8727 0.8300 0.4991 0.054 Uiso 1 1 calc GR . . . .
C28 C 0.3493(4) 0.56349(16) 0.3310(3) 0.0454(11) Uani 1 1 d . . . . .
H28 H 0.3029 0.5272 0.3154 0.054 Uiso 1 1 calc R . . . .
C11 C 0.7191(4) 0.96716(16) 0.5730(3) 0.0345(9) Uani 1 1 d . . . . .
H11A H 0.7833 0.9360 0.5779 0.052 Uiso 1 1 calc GR . . . .
H11B H 0.7403 0.9924 0.6242 0.052 Uiso 1 1 calc GR . . . .
H11C H 0.7151 0.9924 0.5232 0.052 Uiso 1 1 calc GR . . . .
C27 C 0.4721(4) 0.56068(15) 0.3756(3) 0.0409(10) Uani 1 1 d . . . . .
H27 H 0.5109 0.5225 0.3903 0.049 Uiso 1 1 calc R . . . .
C16 C 0.1858(4) 0.90510(16) 0.5586(3) 0.0349(9) Uani 1 1 d . . . . .
H16 H 0.1740 0.9116 0.4996 0.042 Uiso 1 1 calc R . . . .
C19 C 0.2173(5) 0.88385(18) 0.7295(3) 0.0458(11) Uani 1 1 d . . . . .
H19 H 0.2282 0.8763 0.7882 0.055 Uiso 1 1 calc R . . . .
C39 C 0.6599(4) 0.76773(19) 0.6360(3) 0.0448(11) Uani 1 1 d . . . . .
H39A H 0.6180 0.7552 0.5777 0.067 Uiso 1 1 calc GR . . . .
H39B H 0.7186 0.7362 0.6641 0.067 Uiso 1 1 calc GR . . . .
H39C H 0.7056 0.8054 0.6349 0.067 Uiso 1 1 calc GR . . . .
C29 C 0.2917(4) 0.61863(17) 0.3082(3) 0.0461(11) Uani 1 1 d . . . . .
H29 H 0.2060 0.6205 0.2770 0.055 Uiso 1 1 calc R . . . .
C18 C 0.0991(5) 0.89343(19) 0.6771(3) 0.0497(12) Uani 1 1 d . . . . .
H18 H 0.0289 0.8926 0.6995 0.060 Uiso 1 1 calc R . . . .
B1 B 0.5768(4) 0.88930(16) 0.4154(3) 0.0250(9) Uani 1 1 d . . . . .
H1 H 0.6541 0.9127 0.4162 0.030 Uiso 1 1 calc R . . . .
C17 C 0.0828(4) 0.90422(19) 0.5916(3) 0.0452(11) Uani 1 1 d . . . . .
H17 H 0.0012 0.9111 0.5552 0.054 Uiso 1 1 calc R . . . .
C40 C 0.1304(10) 0.4922(5) 0.5269(6) 0.146(3) Uani 1 1 d . U . . .
H40 H 0.2184 0.4863 0.5454 0.175 Uiso 1 1 calc R . . . .
C41 C 0.0481(11) 0.4485(4) 0.5451(5) 0.140(3) Uani 1 1 d . U . . .
H41 H 0.0816 0.4133 0.5762 0.168 Uiso 1 1 calc R . . . .
C42 C 0.0810(10) 0.5435(5) 0.4819(6) 0.143(3) Uani 1 1 d . U . . .
H42 H 0.1351 0.5732 0.4695 0.172 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 2.011(2) . ?
Zn1 N7 2.136(3) . ?
Zn1 N6 2.065(3) . ?
Zn1 N2 2.130(3) . ?
Zn1 N4 2.102(3) . ?
O1 C31 1.298(4) . ?
O2 C31 1.233(4) . ?
N7 N8 1.350(4) . ?
N7 C32 1.317(4) . ?
O3 H3A 0.8400 . ?
O3 C39 1.409(5) . ?
N8 H8 0.8800 . ?
N8 C38 1.357(4) . ?
N1 N2 1.376(4) . ?
N1 C2 1.358(4) . ?
N1 B1 1.538(5) . ?
N6 N5 1.377(4) . ?
N6 C24 1.359(4) . ?
N2 C4 1.344(4) . ?
N5 C22 1.340(4) . ?
N5 B1 1.559(4) . ?
N3 N4 1.365(4) . ?
N3 C12 1.362(4) . ?
N3 B1 1.533(5) . ?
N4 C14 1.345(4) . ?
C32 C31 1.495(5) . ?
C32 C33 1.412(5) . ?
C38 C33 1.412(5) . ?
C38 C37 1.402(5) . ?
C5 C4 1.466(5) . ?
C5 C10 1.387(5) . ?
C5 C6 1.394(5) . ?
C33 C34 1.402(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.402(5) . ?
C3 C2 1.366(5) . ?
C2 C1 1.496(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.397(5) . ?
C13 C12 1.363(5) . ?
C24 C25 1.475(5) . ?
C24 C23 1.381(5) . ?
C14 C15 1.466(5) . ?
C25 C30 1.384(5) . ?
C25 C26 1.400(5) . ?
C7 H7 0.9500 . ?
C7 C6 1.379(5) . ?
C7 C8 1.386(6) . ?
C10 H10 0.9500 . ?
C10 C9 1.382(5) . ?
C15 C20 1.397(5) . ?
C15 C16 1.389(5) . ?
C37 H37 0.9500 . ?
C37 C36 1.367(5) . ?
C22 C23 1.390(5) . ?
C22 C21 1.483(5) . ?
C6 H6 0.9500 . ?
C34 H34 0.9500 . ?
C34 C35 1.365(5) . ?
C12 C11 1.488(5) . ?
C30 H30 0.9500 . ?
C30 C29 1.379(5) . ?
C23 H23 0.9500 . ?
C35 H35 0.9500 . ?
C35 C36 1.405(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.384(5) . ?
C20 H20 0.9500 . ?
C20 C19 1.382(6) . ?
C8 H8A 0.9500 . ?
C8 C9 1.382(5) . ?
C9 H9 0.9500 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C36 H36 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C28 H28 0.9500 . ?
C28 C27 1.361(6) . ?
C28 C29 1.381(6) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C27 H27 0.9500 . ?
C16 H16 0.9500 . ?
C16 C17 1.393(6) . ?
C19 H19 0.9500 . ?
C19 C18 1.374(6) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C29 H29 0.9500 . ?
C18 H18 0.9500 . ?
C18 C17 1.383(6) . ?
B1 H1 1.0000 . ?
C17 H17 0.9500 . ?
C40 H40 0.9500 . ?
C40 C41 1.417(14) . ?
C40 C42 1.383(13) . ?
C41 H41 0.9500 . ?
C41 C42 1.392(12) 3_566 ?
C42 C41 1.392(12) 3_566 ?
C42 H42 0.9500 . ?

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 N7 78.93(10) . . ?
O1 Zn1 N6 117.98(10) . . ?
O1 Zn1 N2 94.97(10) . . ?
O1 Zn1 N4 144.10(11) . . ?
N6 Zn1 N7 103.96(11) . . ?
N6 Zn1 N2 91.45(11) . . ?
N6 Zn1 N4 97.89(11) . . ?
N2 Zn1 N7 164.55(11) . . ?
N4 Zn1 N7 91.77(10) . . ?
N4 Zn1 N2 84.90(11) . . ?
C31 O1 Zn1 117.5(2) . . ?
N8 N7 Zn1 138.0(2) . . ?
C32 N7 Zn1 110.1(2) . . ?
C32 N7 N8 107.5(3) . . ?
C39 O3 H3A 109.5 . . ?
N7 N8 H8 124.7 . . ?
N7 N8 C38 110.5(3) . . ?
C38 N8 H8 124.7 . . ?
N2 N1 B1 120.9(3) . . ?
C2 N1 N2 109.5(3) . . ?
C2 N1 B1 129.5(3) . . ?
N5 N6 Zn1 113.13(18) . . ?
C24 N6 Zn1 140.3(2) . . ?
C24 N6 N5 105.5(3) . . ?
N1 N2 Zn1 109.8(2) . . ?
C4 N2 Zn1 139.0(2) . . ?
C4 N2 N1 106.8(3) . . ?
N6 N5 B1 118.6(3) . . ?
C22 N5 N6 111.0(3) . . ?
C22 N5 B1 130.2(3) . . ?
N4 N3 B1 121.3(3) . . ?
C12 N3 N4 109.6(3) . . ?
C12 N3 B1 129.0(3) . . ?
N3 N4 Zn1 111.6(2) . . ?
C14 N4 Zn1 139.8(2) . . ?
C14 N4 N3 106.9(3) . . ?
N7 C32 C31 117.2(3) . . ?
N7 C32 C33 111.0(3) . . ?
C33 C32 C31 131.8(3) . . ?
N8 C38 C33 107.2(3) . . ?
N8 C38 C37 130.3(3) . . ?
C37 C38 C33 122.5(3) . . ?
O1 C31 C32 114.2(3) . . ?
O2 C31 O1 125.1(3) . . ?
O2 C31 C32 120.7(3) . . ?
C10 C5 C4 121.2(3) . . ?
C10 C5 C6 117.8(3) . . ?
C6 C5 C4 120.9(3) . . ?
C38 C33 C32 103.8(3) . . ?
C34 C33 C32 136.6(3) . . ?
C34 C33 C38 119.6(3) . . ?
C4 C3 H3 126.7 . . ?
C2 C3 H3 126.7 . . ?
C2 C3 C4 106.6(3) . . ?
N2 C4 C5 122.4(3) . . ?
N2 C4 C3 109.1(3) . . ?
C3 C4 C5 128.3(3) . . ?
N1 C2 C3 107.9(3) . . ?
N1 C2 C1 122.5(3) . . ?
C3 C2 C1 129.6(3) . . ?
C14 C13 H13 126.7 . . ?
C12 C13 H13 126.7 . . ?
C12 C13 C14 106.7(3) . . ?
N6 C24 C25 122.6(3) . . ?
N6 C24 C23 109.8(3) . . ?
C23 C24 C25 127.5(3) . . ?
N4 C14 C13 109.1(3) . . ?
N4 C14 C15 124.1(3) . . ?
C13 C14 C15 126.6(3) . . ?
C30 C25 C24 121.7(3) . . ?
C30 C25 C26 118.6(3) . . ?
C26 C25 C24 119.6(3) . . ?
C6 C7 H7 119.9 . . ?
C6 C7 C8 120.3(4) . . ?
C8 C7 H7 119.9 . . ?
C5 C10 H10 119.5 . . ?
C9 C10 C5 120.9(4) . . ?
C9 C10 H10 119.5 . . ?
C20 C15 C14 119.9(4) . . ?
C16 C15 C14 120.8(3) . . ?
C16 C15 C20 119.1(4) . . ?
C38 C37 H37 122.0 . . ?
C36 C37 C38 116.0(3) . . ?
C36 C37 H37 122.0 . . ?
N5 C22 C23 107.1(3) . . ?
N5 C22 C21 123.8(3) . . ?
C23 C22 C21 129.0(3) . . ?
C5 C6 H6 119.3 . . ?
C7 C6 C5 121.4(4) . . ?
C7 C6 H6 119.3 . . ?
C33 C34 H34 121.1 . . ?
C35 C34 C33 117.8(3) . . ?
C35 C34 H34 121.1 . . ?
N3 C12 C13 107.7(3) . . ?
N3 C12 C11 123.3(3) . . ?
C13 C12 C11 129.0(3) . . ?
C25 C30 H30 119.4 . . ?
C29 C30 C25 121.1(3) . . ?
C29 C30 H30 119.4 . . ?
C24 C23 C22 106.6(3) . . ?
C24 C23 H23 126.7 . . ?
C22 C23 H23 126.7 . . ?
C34 C35 H35 119.1 . . ?
C34 C35 C36 121.8(4) . . ?
C36 C35 H35 119.1 . . ?
C25 C26 H26 120.2 . . ?
C27 C26 C25 119.6(4) . . ?
C27 C26 H26 120.2 . . ?
C15 C20 H20 120.0 . . ?
C19 C20 C15 120.1(4) . . ?
C19 C20 H20 120.0 . . ?
C7 C8 H8A 120.6 . . ?
C9 C8 C7 118.8(4) . . ?
C9 C8 H8A 120.6 . . ?
C10 C9 C8 120.8(4) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C37 C36 C35 122.4(4) . . ?
C37 C36 H36 118.8 . . ?
C35 C36 H36 118.8 . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C27 C28 H28 119.8 . . ?
C27 C28 C29 120.5(4) . . ?
C29 C28 H28 119.8 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C26 C27 H27 119.6 . . ?
C28 C27 C26 120.7(4) . . ?
C28 C27 H27 119.6 . . ?
C15 C16 H16 119.9 . . ?
C15 C16 C17 120.2(4) . . ?
C17 C16 H16 119.9 . . ?
C20 C19 H19 119.6 . . ?
C18 C19 C20 120.8(4) . . ?
C18 C19 H19 119.6 . . ?
O3 C39 H39A 109.5 . . ?
O3 C39 H39B 109.5 . . ?
O3 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C30 C29 C28 119.4(4) . . ?
C30 C29 H29 120.3 . . ?
C28 C29 H29 120.3 . . ?
C19 C18 H18 120.1 . . ?
C19 C18 C17 119.8(4) . . ?
C17 C18 H18 120.1 . . ?
N1 B1 N5 108.2(3) . . ?
N1 B1 H1 109.3 . . ?
N5 B1 H1 109.3 . . ?
N3 B1 N1 111.4(3) . . ?
N3 B1 N5 109.4(3) . . ?
N3 B1 H1 109.3 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 120.1(4) . . ?
C18 C17 H17 120.0 . . ?
C41 C40 H40 120.4 . . ?
C42 C40 H40 120.4 . . ?
C42 C40 C41 119.2(11) . . ?
C40 C41 H41 119.5 . . ?
C42 C41 C40 121.0(10) 3_566 . ?
C42 C41 H41 119.5 3_566 . ?
C40 C42 C41 119.8(11) . 3_566 ?
C40 C42 H42 120.1 . . ?
C41 C42 H42 120.1 3_566 . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: benzene/methanol/pentane'
####################################################################### 
# 
# 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_Tp_MePh_Zn_2d
_database_code_depnum_ccdc_archive 'CCDC 1999821'
loop_
_audit_author_name
_audit_author_address
'Benjamin Dick'
;University of California, San Diego
United States of America
;
_audit_update_record             
;
2020-04-28 deposited with the CCDC.	2020-06-17 downloaded from the CCDC.
;
_audit_creation_date             2019-08-20
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C39 H33 B N10 O2 Zn'
_chemical_formula_sum            'C39 H33 B N10 O2 Zn'
_chemical_formula_weight         749.93
_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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   19.2031(17)
_cell_length_b                   17.4413(16)
_cell_length_c                   10.8662(10)
_cell_angle_alpha                90
_cell_angle_beta                 103.602(3)
_cell_angle_gamma                90
_cell_volume                     3537.3(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9978
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.322
_cell_measurement_theta_min      2.255
_shelx_estimated_absorpt_T_max   0.950
_shelx_estimated_absorpt_T_min   0.835
_exptl_absorpt_coefficient_mu    0.746
_exptl_absorpt_correction_T_max  0.4908
_exptl_absorpt_correction_T_min  0.4210
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0655 before and 0.0537 after correction. The Ratio of minimum to maximum transmission is 0.8578. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.408
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1552
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0621
_diffrn_reflns_av_unetI/netI     0.0428
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            53135
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.476
_diffrn_reflns_theta_min         2.182
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker APEX CCD'
_diffrn_detector_area_resol_mean 8.0
_diffrn_detector_type            'CCD Area Detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker X8 APEX'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_source_type              fine-focus
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5694
_reflns_number_total             7284
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       'APEX2 v2013.6-2 (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2008)'
_refine_diff_density_max         0.887
_refine_diff_density_min         -0.423
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     481
_refine_ls_number_reflns         7284
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0622
_refine_ls_R_factor_gt           0.0421
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0532P)²+1.8558P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0958
_refine_ls_wR_factor_ref         0.1038
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 B1(H1)
2.b Aromatic/amide H refined with riding coordinates:
 N8(H8), C16(H16), C10(H10), C23(H23), C26(H26), C6(H6), C13(H13), C3(H3),
 C32(H32), C30(H30), C34(H34), C33(H33), C35(H35), C17(H17), C18(H18), C27(H27),
  C9(H9), C20(H20), C29(H29), C8(H8A), C7(H7), C19(H19), C28(H28)
2.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C21(H21A,H21B,H21C), C1(H1A,H1B,H1C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn01 Zn 0.26713(2) 0.45144(2) 0.47218(2) 0.01491(9) Uani 1 1 d . . . . .
O1 O 0.25968(9) 0.48721(10) 0.80835(15) 0.0220(4) Uani 1 1 d . . . . .
O2 O 0.14398(9) 0.52200(11) 0.73227(15) 0.0237(4) Uani 1 1 d . . . . .
N2 N 0.37416(10) 0.45528(11) 0.58146(18) 0.0176(4) Uani 1 1 d . . . . .
N4 N 0.26767(10) 0.33477(11) 0.46486(18) 0.0179(4) Uani 1 1 d . . . . .
N6 N 0.31566(10) 0.46977(11) 0.31890(18) 0.0165(4) Uani 1 1 d . . . . .
N8 N 0.04416(10) 0.48474(12) 0.33304(18) 0.0187(4) Uani 1 1 d . . . . .
H8 H 0.005469 0.498915 0.357258 0.022 Uiso 1 1 calc R . . . .
N5 N 0.36302(10) 0.41204(11) 0.31026(18) 0.0172(4) Uani 1 1 d . . . . .
N1 N 0.41576(10) 0.39931(11) 0.54504(18) 0.0176(4) Uani 1 1 d . . . . .
N9 N 0.20697(10) 0.49290(11) 0.58969(17) 0.0156(4) Uani 1 1 d . . . . .
N3 N 0.32467(10) 0.30242(11) 0.42767(18) 0.0178(4) Uani 1 1 d . . . . .
N7 N 0.16020(10) 0.46603(11) 0.33919(18) 0.0166(4) Uani 1 1 d . . . . .
N10 N 0.09588(11) 0.52398(13) 0.61071(18) 0.0220(5) Uani 1 1 d . . . . .
C37 C 0.11241(12) 0.48893(13) 0.4015(2) 0.0158(5) Uani 1 1 d . . . . .
C14 C 0.21664(13) 0.28058(13) 0.4503(2) 0.0176(5) Uani 1 1 d . . . . .
C15 C 0.14589(13) 0.29789(13) 0.4767(2) 0.0193(5) Uani 1 1 d . . . . .
C36 C 0.04707(13) 0.45362(13) 0.2169(2) 0.0171(5) Uani 1 1 d . . . . .
C39 C 0.21141(13) 0.49929(14) 0.7172(2) 0.0179(5) Uani 1 1 d . . . . .
C5 C 0.39105(13) 0.55627(14) 0.7450(2) 0.0189(5) Uani 1 1 d . . . . .
C38 C 0.13698(12) 0.50580(13) 0.5356(2) 0.0170(5) Uani 1 1 d . . . . .
C24 C 0.30068(12) 0.50612(14) 0.2070(2) 0.0174(5) Uani 1 1 d . . . . .
C16 C 0.08382(13) 0.29093(14) 0.3812(2) 0.0214(5) Uani 1 1 d . . . . .
H16 H 0.086939 0.275418 0.298821 0.026 Uiso 1 1 calc R . . . .
C2 C 0.48183(13) 0.39893(14) 0.6244(2) 0.0216(5) Uani 1 1 d . . . . .
C4 C 0.41542(13) 0.48957(14) 0.6834(2) 0.0184(5) Uani 1 1 d . . . . .
C10 C 0.41125(14) 0.56466(15) 0.8764(2) 0.0222(6) Uani 1 1 d . . . . .
H10 H 0.440254 0.526613 0.926261 0.027 Uiso 1 1 calc R . . . .
C23 C 0.33725(13) 0.47067(14) 0.1245(2) 0.0199(5) Uani 1 1 d . . . . .
H23 H 0.335596 0.484485 0.039251 0.024 Uiso 1 1 calc R . . . .
C31 C 0.12004(12) 0.44343(13) 0.2209(2) 0.0160(5) Uani 1 1 d . . . . .
C22 C 0.37608(13) 0.41161(15) 0.1928(2) 0.0201(5) Uani 1 1 d . . . . .
C12 C 0.30888(14) 0.22918(14) 0.3899(2) 0.0204(5) Uani 1 1 d . . . . .
C26 C 0.22238(13) 0.59458(15) 0.0573(2) 0.0233(6) Uani 1 1 d . . . . .
H26 H 0.231566 0.565202 -0.010787 0.028 Uiso 1 1 calc R . . . .
C6 C 0.34996(14) 0.61395(14) 0.6742(2) 0.0231(6) Uani 1 1 d . . . . .
H6 H 0.336732 0.609818 0.584509 0.028 Uiso 1 1 calc R . . . .
C13 C 0.24110(13) 0.21353(14) 0.4056(2) 0.0216(5) Uani 1 1 d . . . . .
H13 H 0.216072 0.166251 0.389084 0.026 Uiso 1 1 calc R . . . .
C25 C 0.25367(13) 0.57368(14) 0.1821(2) 0.0192(5) Uani 1 1 d . . . . .
C3 C 0.48279(14) 0.45493(15) 0.7140(2) 0.0236(6) Uani 1 1 d . . . . .
H3 H 0.521597 0.467500 0.783022 0.028 Uiso 1 1 calc R . . . .
C32 C 0.14127(13) 0.41086(14) 0.1182(2) 0.0195(5) Uani 1 1 d . . . . .
H32 H 0.190392 0.403842 0.118670 0.023 Uiso 1 1 calc R . . . .
C30 C 0.23929(14) 0.61811(14) 0.2804(2) 0.0232(6) Uani 1 1 d . . . . .
H30 H 0.260766 0.605035 0.365716 0.028 Uiso 1 1 calc R . . . .
C11 C 0.35678(15) 0.18011(15) 0.3324(2) 0.0270(6) Uani 1 1 d . . . . .
H11A H 0.348297 0.191285 0.241688 0.041 Uiso 1 1 calc GR . . . .
H11B H 0.346478 0.125941 0.344277 0.041 Uiso 1 1 calc GR . . . .
H11C H 0.406920 0.190971 0.373526 0.041 Uiso 1 1 calc GR . . . .
C34 C 0.01489(14) 0.39822(14) 0.0142(2) 0.0225(5) Uani 1 1 d . . . . .
H34 H -0.020166 0.381361 -0.057734 0.027 Uiso 1 1 calc R . . . .
C33 C 0.08737(14) 0.38931(14) 0.0156(2) 0.0231(6) Uani 1 1 d . . . . .
H33 H 0.100068 0.367685 -0.056300 0.028 Uiso 1 1 calc R . . . .
C35 C -0.00717(14) 0.43084(14) 0.1142(2) 0.0216(5) Uani 1 1 d . . . . .
H35 H -0.056416 0.437380 0.113237 0.026 Uiso 1 1 calc R . . . .
C21 C 0.42593(14) 0.35556(16) 0.1549(2) 0.0270(6) Uani 1 1 d . . . . .
H21A H 0.470875 0.353842 0.220081 0.041 Uiso 1 1 calc GR . . . .
H21B H 0.435777 0.371444 0.074125 0.041 Uiso 1 1 calc GR . . . .
H21C H 0.403854 0.304574 0.145492 0.041 Uiso 1 1 calc GR . . . .
C17 C 0.01747(14) 0.30639(15) 0.4049(3) 0.0270(6) Uani 1 1 d . . . . .
H17 H -0.024675 0.301523 0.338989 0.032 Uiso 1 1 calc R . . . .
C18 C 0.01261(14) 0.32895(15) 0.5248(3) 0.0285(6) Uani 1 1 d . . . . .
H18 H -0.032923 0.338938 0.541494 0.034 Uiso 1 1 calc R . . . .
C27 C 0.17812(14) 0.65786(16) 0.0327(3) 0.0310(6) Uani 1 1 d . . . . .
H27 H 0.157420 0.671879 -0.052529 0.037 Uiso 1 1 calc R . . . .
C9 C 0.38947(14) 0.62777(16) 0.9346(2) 0.0283(6) Uani 1 1 d . . . . .
H9 H 0.403522 0.632654 1.024129 0.034 Uiso 1 1 calc R . . . .
C20 C 0.14033(14) 0.32155(14) 0.5965(2) 0.0234(6) Uani 1 1 d . . . . .
H20 H 0.182299 0.327190 0.662567 0.028 Uiso 1 1 calc R . . . .
C1 C 0.54033(14) 0.34621(17) 0.6090(3) 0.0335(7) Uani 1 1 d . . . . .
H1A H 0.525031 0.292962 0.614466 0.050 Uiso 1 1 calc GR . . . .
H1B H 0.583318 0.356063 0.676217 0.050 Uiso 1 1 calc GR . . . .
H1C H 0.551084 0.354949 0.526360 0.050 Uiso 1 1 calc GR . . . .
C29 C 0.19433(15) 0.68067(16) 0.2548(3) 0.0318(6) Uani 1 1 d . . . . .
H29 H 0.184344 0.709960 0.322328 0.038 Uiso 1 1 calc R . . . .
C8 C 0.34750(15) 0.68368(16) 0.8638(3) 0.0298(6) Uani 1 1 d . . . . .
H8A H 0.331865 0.726442 0.904275 0.036 Uiso 1 1 calc R . . . .
C7 C 0.32816(15) 0.67702(15) 0.7322(3) 0.0293(6) Uani 1 1 d . . . . .
H7 H 0.300041 0.715795 0.682563 0.035 Uiso 1 1 calc R . . . .
C19 C 0.07374(15) 0.33687(15) 0.6195(3) 0.0285(6) Uani 1 1 d . . . . .
H19 H 0.070319 0.352968 0.701408 0.034 Uiso 1 1 calc R . . . .
C28 C 0.16350(15) 0.70091(16) 0.1295(3) 0.0326(7) Uani 1 1 d . . . . .
H28 H 0.132658 0.744106 0.111381 0.039 Uiso 1 1 calc R . . . .
B1 B 0.38893(14) 0.35450(16) 0.4200(3) 0.0178(6) Uani 1 1 d . . . . .
H1 H 0.428735 0.322509 0.402543 0.021 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn01 N2 2.119(2) . ?
Zn01 N4 2.037(2) . ?
Zn01 N6 2.1154(19) . ?
Zn01 N9 2.0449(19) . ?
Zn01 N7 2.230(2) . ?
O1 C39 1.205(3) . ?
O2 N10 1.423(3) . ?
O2 C39 1.400(3) . ?
N2 N1 1.377(3) . ?
N2 C4 1.342(3) . ?
N4 N3 1.374(3) . ?
N4 C14 1.344(3) . ?
N6 N5 1.375(3) . ?
N6 C24 1.341(3) . ?
N8 H8 0.8800 . ?
N8 C37 1.348(3) . ?
N8 C36 1.387(3) . ?
N5 C22 1.358(3) . ?
N5 B1 1.548(3) . ?
N1 C2 1.356(3) . ?
N1 B1 1.547(3) . ?
N9 C39 1.373(3) . ?
N9 C38 1.353(3) . ?
N3 C12 1.354(3) . ?
N3 B1 1.550(3) . ?
N7 C37 1.324(3) . ?
N7 C31 1.391(3) . ?
N10 C38 1.301(3) . ?
C37 C38 1.453(3) . ?
C14 C15 1.484(3) . ?
C14 C13 1.390(3) . ?
C15 C16 1.390(3) . ?
C15 C20 1.393(3) . ?
C36 C31 1.403(3) . ?
C36 C35 1.393(3) . ?
C5 C4 1.472(3) . ?
C5 C10 1.396(3) . ?
C5 C6 1.393(3) . ?
C24 C23 1.406(3) . ?
C24 C25 1.470(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.384(4) . ?
C2 C3 1.377(4) . ?
C2 C1 1.491(4) . ?
C4 C3 1.395(4) . ?
C10 H10 0.9500 . ?
C10 C9 1.383(4) . ?
C23 H23 0.9500 . ?
C23 C22 1.381(4) . ?
C31 C32 1.396(3) . ?
C22 C21 1.492(3) . ?
C12 C13 1.379(3) . ?
C12 C11 1.497(3) . ?
C26 H26 0.9500 . ?
C26 C25 1.396(3) . ?
C26 C27 1.380(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.381(4) . ?
C13 H13 0.9500 . ?
C25 C30 1.398(3) . ?
C3 H3 0.9500 . ?
C32 H32 0.9500 . ?
C32 C33 1.382(3) . ?
C30 H30 0.9500 . ?
C30 C29 1.378(4) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C34 H34 0.9500 . ?
C34 C33 1.397(4) . ?
C34 C35 1.379(3) . ?
C33 H33 0.9500 . ?
C35 H35 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C17 H17 0.9500 . ?
C17 C18 1.385(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.374(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.374(4) . ?
C9 H9 0.9500 . ?
C9 C8 1.379(4) . ?
C20 H20 0.9500 . ?
C20 C19 1.385(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C29 H29 0.9500 . ?
C29 C28 1.396(4) . ?
C8 H8A 0.9500 . ?
C8 C7 1.395(4) . ?
C7 H7 0.9500 . ?
C19 H19 0.9500 . ?
C28 H28 0.9500 . ?
B1 H1 1.0000 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Zn01 N7 169.52(7) . . ?
N4 Zn01 N2 92.31(8) . . ?
N4 Zn01 N6 96.49(7) . . ?
N4 Zn01 N9 112.74(8) . . ?
N4 Zn01 N7 95.80(7) . . ?
N6 Zn01 N2 83.55(7) . . ?
N6 Zn01 N7 88.94(7) . . ?
N9 Zn01 N2 104.77(7) . . ?
N9 Zn01 N6 148.91(8) . . ?
N9 Zn01 N7 78.17(7) . . ?
C39 O2 N10 108.35(17) . . ?
N1 N2 Zn01 111.61(14) . . ?
C4 N2 Zn01 141.57(17) . . ?
C4 N2 N1 106.47(19) . . ?
N3 N4 Zn01 115.69(14) . . ?
C14 N4 Zn01 134.19(16) . . ?
C14 N4 N3 106.61(19) . . ?
N5 N6 Zn01 111.36(13) . . ?
C24 N6 Zn01 138.15(16) . . ?
C24 N6 N5 106.78(18) . . ?
C37 N8 H8 126.8 . . ?
C37 N8 C36 106.3(2) . . ?
C36 N8 H8 126.8 . . ?
N6 N5 B1 121.33(18) . . ?
C22 N5 N6 109.86(19) . . ?
C22 N5 B1 128.6(2) . . ?
N2 N1 B1 120.97(18) . . ?
C2 N1 N2 109.87(19) . . ?
C2 N1 B1 128.7(2) . . ?
C39 N9 Zn01 138.50(16) . . ?
C38 N9 Zn01 115.90(15) . . ?
C38 N9 C39 104.16(19) . . ?
N4 N3 B1 118.32(19) . . ?
C12 N3 N4 109.83(19) . . ?
C12 N3 B1 131.4(2) . . ?
C37 N7 Zn01 110.28(15) . . ?
C37 N7 C31 104.92(19) . . ?
C31 N7 Zn01 142.39(16) . . ?
C38 N10 O2 102.66(18) . . ?
N8 C37 C38 127.5(2) . . ?
N7 C37 N8 113.7(2) . . ?
N7 C37 C38 118.3(2) . . ?
N4 C14 C15 120.6(2) . . ?
N4 C14 C13 109.6(2) . . ?
C13 C14 C15 129.7(2) . . ?
C16 C15 C14 120.0(2) . . ?
C16 C15 C20 118.9(2) . . ?
C20 C15 C14 121.1(2) . . ?
N8 C36 C31 106.0(2) . . ?
N8 C36 C35 131.1(2) . . ?
C35 C36 C31 122.8(2) . . ?
O1 C39 O2 120.5(2) . . ?
O1 C39 N9 131.9(2) . . ?
N9 C39 O2 107.53(19) . . ?
C10 C5 C4 120.4(2) . . ?
C6 C5 C4 121.2(2) . . ?
C6 C5 C10 118.3(2) . . ?
N9 C38 C37 117.2(2) . . ?
N10 C38 N9 117.1(2) . . ?
N10 C38 C37 125.2(2) . . ?
N6 C24 C23 109.7(2) . . ?
N6 C24 C25 122.5(2) . . ?
C23 C24 C25 127.7(2) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 C15 120.6(2) . . ?
C17 C16 H16 119.7 . . ?
N1 C2 C3 107.5(2) . . ?
N1 C2 C1 123.3(2) . . ?
C3 C2 C1 129.2(2) . . ?
N2 C4 C5 122.6(2) . . ?
N2 C4 C3 109.8(2) . . ?
C3 C4 C5 127.6(2) . . ?
C5 C10 H10 119.7 . . ?
C9 C10 C5 120.7(2) . . ?
C9 C10 H10 119.7 . . ?
C24 C23 H23 127.1 . . ?
C22 C23 C24 105.8(2) . . ?
C22 C23 H23 127.1 . . ?
N7 C31 C36 109.0(2) . . ?
N7 C31 C32 130.6(2) . . ?
C32 C31 C36 120.3(2) . . ?
N5 C22 C23 107.8(2) . . ?
N5 C22 C21 122.4(2) . . ?
C23 C22 C21 129.8(2) . . ?
N3 C12 C13 107.5(2) . . ?
N3 C12 C11 123.4(2) . . ?
C13 C12 C11 129.0(2) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 H26 119.9 . . ?
C27 C26 C25 120.1(3) . . ?
C5 C6 H6 119.5 . . ?
C7 C6 C5 121.1(2) . . ?
C7 C6 H6 119.5 . . ?
C14 C13 H13 126.8 . . ?
C12 C13 C14 106.4(2) . . ?
C12 C13 H13 126.8 . . ?
C26 C25 C24 119.6(2) . . ?
C26 C25 C30 118.7(2) . . ?
C30 C25 C24 121.8(2) . . ?
C2 C3 C4 106.3(2) . . ?
C2 C3 H3 126.8 . . ?
C4 C3 H3 126.8 . . ?
C31 C32 H32 121.6 . . ?
C33 C32 C31 116.8(2) . . ?
C33 C32 H32 121.6 . . ?
C25 C30 H30 119.6 . . ?
C29 C30 C25 120.8(2) . . ?
C29 C30 H30 119.6 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C33 C34 H34 119.1 . . ?
C35 C34 H34 119.1 . . ?
C35 C34 C33 121.8(2) . . ?
C32 C33 C34 122.3(2) . . ?
C32 C33 H33 118.9 . . ?
C34 C33 H33 118.9 . . ?
C36 C35 H35 122.0 . . ?
C34 C35 C36 116.0(2) . . ?
C34 C35 H35 122.0 . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 119.9(2) . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 120.1 . . ?
C19 C18 C17 119.9(2) . . ?
C19 C18 H18 120.1 . . ?
C26 C27 H27 119.5 . . ?
C28 C27 C26 121.1(3) . . ?
C28 C27 H27 119.5 . . ?
C10 C9 H9 119.8 . . ?
C8 C9 C10 120.5(2) . . ?
C8 C9 H9 119.8 . . ?
C15 C20 H20 119.9 . . ?
C19 C20 C15 120.2(2) . . ?
C19 C20 H20 119.9 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C30 C29 H29 120.0 . . ?
C30 C29 C28 119.9(3) . . ?
C28 C29 H29 120.0 . . ?
C9 C8 H8A 120.2 . . ?
C9 C8 C7 119.6(2) . . ?
C7 C8 H8A 120.2 . . ?
C6 C7 C8 119.9(3) . . ?
C6 C7 H7 120.1 . . ?
C8 C7 H7 120.1 . . ?
C18 C19 C20 120.5(2) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
C27 C28 C29 119.5(3) . . ?
C27 C28 H28 120.3 . . ?
C29 C28 H28 120.3 . . ?
N5 B1 N3 107.79(19) . . ?
N5 B1 H1 109.7 . . ?
N1 B1 N5 109.22(19) . . ?
N1 B1 N3 110.73(19) . . ?
N1 B1 H1 109.7 . . ?
N3 B1 H1 109.7 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: benzene/pentane'
####################################################################### 
# 
# 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_Tp_MePh_Zn_2a
_database_code_depnum_ccdc_archive 'CCDC 1999822'
loop_
_audit_author_name
_audit_author_address
'Benjamin Dick'
;University of California, San Diego
United States of America
;
_audit_update_record             
;
2020-04-28 deposited with the CCDC.	2020-06-17 downloaded from the CCDC.
;
_audit_creation_date             2020-02-03
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C39 H36 B N9 O2 Zn, 1.5(C6 H6)'
_chemical_formula_sum            'C48 H45 B N9 O2 Zn'
_chemical_formula_weight         856.11
_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      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                   11.951(7)
_cell_length_b                   12.222(7)
_cell_length_c                   33.40(2)
_cell_angle_alpha                96.044(11)
_cell_angle_beta                 90.661(10)
_cell_angle_gamma                117.154(13)
_cell_volume                     4307(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6498
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      21.33
_cell_measurement_theta_min      2.27
_shelx_estimated_absorpt_T_max   0.982
_shelx_estimated_absorpt_T_min   0.940
_exptl_absorpt_coefficient_mu    0.621
_exptl_absorpt_correction_T_max  0.4894
_exptl_absorpt_correction_T_min  0.4414
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0619 before and 0.0537 after correction. The Ratio of minimum to maximum transmission is 0.9012. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1788
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0983
_diffrn_reflns_av_unetI/netI     0.0998
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            61119
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        24.226
_diffrn_reflns_theta_max         24.226
_diffrn_reflns_theta_min         1.229
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker APEX-II CCD'
_diffrn_detector_area_resol_mean 8.258
_diffrn_detector_type            'CCD Area Detector'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker APEX II Ultra'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Double Bounce Multilayer Mirrors'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Micro Focus Rotating Anode'
_diffrn_source_type              'Bruker TXS'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9145
_reflns_number_total             13796
_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 v8.38A (Bruker, 2017)'
_computing_data_collection       'APEX3 v2017.3-0 (Bruker, 2017)'
_computing_data_reduction        'SAINT v8.38A (Bruker, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.430
_refine_diff_density_min         -0.441
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1230
_refine_ls_number_reflns         13796
_refine_ls_number_restraints     252
_refine_ls_R_factor_all          0.1049
_refine_ls_R_factor_gt           0.0568
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0197P)²+5.6819P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0986
_refine_ls_wR_factor_ref         0.1126
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All B(H,H) groups, All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(N14A) = Uanis(N14)
Uanis(N15A) = Uanis(N15)
Uanis(C60A) = Uanis(C60)
Uanis(C61A) = Uanis(C61)
Uanis(C62) = Uanis(C62A)
Uanis(C63A) = Uanis(C63)
Uanis(C64A) = Uanis(C64)
3. Rigid body (RIGU) restrains
 C96A, C91A, H91A, C92A, H96A, C95A, H92A, C93A, H95A, C94A, H93A, H94A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C91, C96, H96, C95, H91, C92, C94, H95, C93, H92, H94, H93
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C60, C61, N14, N15, C62, C63, C64, C69, C68, C67, C66, C65
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.004
 N14A, N15A, C63A, C62A, C61A, C60A, C64A, C69A, C68A, C67A, C66A, C65A
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.004
4. Others
 Sof(C91A)=Sof(H91A)=Sof(C96A)=Sof(H96A)=Sof(C95A)=Sof(H95A)=Sof(C94A)=
 Sof(H94A)=Sof(C92A)=Sof(H92A)=Sof(C93A)=Sof(H93A)=1-FVAR(1)
 Sof(C96)=Sof(H96)=Sof(C91)=Sof(H91)=Sof(C94)=Sof(H94)=Sof(C93)=Sof(H93)=
 Sof(C95)=Sof(H95)=Sof(C92)=Sof(H92)=FVAR(1)
 Sof(H2B)=Sof(C60A)=Sof(H60D)=Sof(H60E)=Sof(H60F)=Sof(C61A)=Sof(N14A)=
 Sof(N15A)=Sof(C63A)=Sof(C62A)=Sof(H62A)=Sof(C64A)=Sof(C69A)=Sof(H69A)=
 Sof(C68A)=Sof(H68A)=Sof(C67A)=Sof(H67A)=Sof(C66A)=Sof(H66A)=Sof(C65A)=
 Sof(H65A)=1-FVAR(2)
 Sof(H2A)=Sof(N14)=Sof(N15)=Sof(C61)=Sof(C63)=Sof(C60)=Sof(H60A)=Sof(H60B)=
 Sof(H60C)=Sof(C62)=Sof(H62)=Sof(C64)=Sof(C69)=Sof(H69)=Sof(C68)=Sof(H68)=
 Sof(C67)=Sof(H67)=Sof(C65)=Sof(H65)=Sof(C66)=Sof(H66)=FVAR(2)
5.a Ternary CH refined with riding coordinates:
 B1(H1), B2(H2A), B2(H2B)
5.b Aromatic/amide H refined with riding coordinates:
 N8(H8), N17(H17), C42(H42), C23(H23), C3(H3), C74(H74), C10(H10), C38(H38),
 C49(H49), C45(H45), C55(H55), C47(H47), C77(H77), C6(H6), C52(H52), C13(H13),
 C46(H46), C35(H35), C48(H48), C20(H20), C57(H57), C9(H9), C75(H75), C29(H29),
 C36(H36), C26(H26), C37(H37), C19(H19), C76(H76), C30(H30), C56(H56), C8(H8A),
 C7(H7), C81(H81), C59(H59), C80(H80), C16(H16), C28(H28), C87(H87), C83(H83),
 C27(H27), C79(H79), C58(H58), C18(H18), C17(H17A), C86(H86), C82(H82),
 C88(H88), C84(H84), C85(H85), C90(H90), C89(H89), C96(H96), C91(H91), C94(H94),
  C93(H93), C95(H95), C92(H92), C91A(H91A), C96A(H96A), C95A(H95A), C94A(H94A),
 C92A(H92A), C93A(H93A), C62(H62), C69(H69), C68(H68), C67(H67), C65(H65),
 C66(H66), C62A(H62A), C69A(H69A), C68A(H68A), C67A(H67A), C66A(H66A),
 C65A(H65A)
5.c Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C11(H11A,H11B,H11C), C40(H40A,H40B,H40C), C1(H1A,H1B,
 H1C), C31(H31A,H31B,H31C), C50(H50A,H50B,H50C), C70(H70A,H70B,H70C), C60(H60A,
 H60B,H60C), C60A(H60D,H60E,H60F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn -0.50264(4) 0.21716(4) 0.39696(2) 0.01979(13) Uani 1 1 d . . . . .
Zn2 Zn -0.24743(4) 0.21592(4) 0.10714(2) 0.02674(14) Uani 1 1 d . . . . .
O1 O -0.3624(2) 0.3302(2) 0.36604(8) 0.0225(7) Uani 1 1 d . . . . .
O3 O -0.3702(3) 0.2541(3) 0.13510(9) 0.0321(8) Uani 1 1 d . . . . .
O2 O -0.1828(3) 0.4511(3) 0.32131(9) 0.0388(8) Uani 1 1 d . . . . .
N11 N -0.0736(3) 0.2955(3) 0.08748(9) 0.0180(8) Uani 1 1 d . . . . .
N10 N -0.0600(3) 0.2376(3) 0.05178(9) 0.0192(8) Uani 1 1 d . . . . .
N8 N -0.5383(3) 0.1514(3) 0.27284(10) 0.0214(8) Uani 1 1 d . . . . .
H8 H -0.4976 0.1773 0.2512 0.026 Uiso 1 1 calc R . . . .
N7 N -0.5763(3) 0.1384(3) 0.33788(9) 0.0181(8) Uani 1 1 d . . . . .
N9 N -0.2899(3) 0.3475(3) 0.30122(10) 0.0228(8) Uani 1 1 d . . . . .
N6 N -0.5762(3) 0.0532(3) 0.42249(10) 0.0208(8) Uani 1 1 d . . . . .
N16 N -0.2003(3) 0.2013(3) 0.16731(10) 0.0192(8) Uani 1 1 d . . . . .
N1 N -0.6794(3) 0.2293(3) 0.45384(10) 0.0206(8) Uani 1 1 d . . . . .
N4 N -0.3896(3) 0.2937(3) 0.45320(10) 0.0219(8) Uani 1 1 d . . . . .
N3 N -0.4652(3) 0.2854(3) 0.48469(10) 0.0216(8) Uani 1 1 d . . . . .
N13 N -0.3146(3) 0.0532(3) 0.07144(10) 0.0203(8) Uani 1 1 d . . . . .
N12 N -0.2814(3) 0.0617(3) 0.03222(10) 0.0210(8) Uani 1 1 d . . . . .
N5 N -0.6136(3) 0.0625(3) 0.46095(10) 0.0209(8) Uani 1 1 d . . . . .
N2 N -0.6333(3) 0.2683(3) 0.41790(10) 0.0205(8) Uani 1 1 d . . . . .
N18 N -0.4597(3) 0.2473(3) 0.19679(10) 0.0283(9) Uani 1 1 d . . . . .
O4 O -0.5568(3) 0.2537(3) 0.17307(10) 0.0511(10) Uani 1 1 d . . . . .
N17 N -0.2524(3) 0.2196(3) 0.23068(10) 0.0271(9) Uani 1 1 d . . . . .
H17 H -0.2904 0.2352 0.2513 0.033 Uiso 1 1 calc R . . . .
C32 C -0.3725(4) 0.2992(4) 0.32777(12) 0.0199(10) Uani 1 1 d . . . . .
C4 C -0.7160(4) 0.2970(3) 0.40010(12) 0.0188(9) Uani 1 1 d . . . . .
C78 C -0.1246(4) 0.1731(4) 0.19257(13) 0.0238(10) Uani 1 1 d . . . . .
C33 C -0.4952(4) 0.1956(4) 0.31139(12) 0.0185(9) Uani 1 1 d . . . . .
C34 C -0.6599(4) 0.0566(4) 0.27382(13) 0.0232(10) Uani 1 1 d . . . . .
C14 C -0.2732(4) 0.3830(4) 0.46596(12) 0.0230(10) Uani 1 1 d . . . . .
C42 C 0.1280(4) 0.3404(4) 0.08253(12) 0.0221(10) Uani 1 1 d . . . . .
H42 H 0.2161 0.3743 0.0887 0.027 Uiso 1 1 calc R . . . .
C39 C -0.6823(4) 0.0497(4) 0.31474(12) 0.0208(10) Uani 1 1 d . . . . .
C43 C 0.0420(4) 0.3592(3) 0.10647(12) 0.0192(10) Uani 1 1 d . . . . .
C73 C -0.1582(4) 0.1835(4) 0.23224(13) 0.0266(10) Uani 1 1 d . . . . .
C23 C -0.6519(4) -0.1324(4) 0.44504(12) 0.0230(10) Uani 1 1 d . . . . .
H23 H -0.6776 -0.2179 0.4461 0.028 Uiso 1 1 calc R . . . .
C41 C 0.0624(4) 0.2644(4) 0.04855(12) 0.0201(10) Uani 1 1 d . . . . .
C54 C -0.4780(4) -0.0983(4) 0.10919(13) 0.0248(10) Uani 1 1 d . . . . .
C72 C -0.2746(4) 0.2261(4) 0.19151(12) 0.0208(10) Uani 1 1 d . . . . .
C5 C -0.6892(4) 0.3496(3) 0.36158(12) 0.0198(10) Uani 1 1 d . . . . .
C24 C -0.5984(4) -0.0649(4) 0.41291(12) 0.0236(10) Uani 1 1 d . . . . .
C2 C -0.7893(4) 0.2326(4) 0.45861(13) 0.0229(10) Uani 1 1 d . . . . .
C3 C -0.8157(4) 0.2749(4) 0.42479(13) 0.0270(10) Uani 1 1 d . . . . .
H3 H -0.8874 0.2867 0.4194 0.032 Uiso 1 1 calc R . . . .
C22 C -0.6599(4) -0.0497(4) 0.47480(12) 0.0224(10) Uani 1 1 d . . . . .
C71 C -0.3740(4) 0.2460(4) 0.17308(13) 0.0238(10) Uani 1 1 d . . . . .
C44 C 0.0639(4) 0.4388(4) 0.14473(12) 0.0204(10) Uani 1 1 d . . . . .
C15 C -0.1648(4) 0.4095(4) 0.44082(14) 0.0284(11) Uani 1 1 d . . . . .
C51 C -0.3660(4) -0.0391(4) 0.00853(13) 0.0322(11) Uani 1 1 d . . . . .
C12 C -0.3967(4) 0.3698(4) 0.51638(13) 0.0305(11) Uani 1 1 d . . . . .
C74 C -0.1027(4) 0.1562(4) 0.26403(13) 0.0321(11) Uani 1 1 d . . . . .
H74 H -0.1245 0.1644 0.2911 0.039 Uiso 1 1 calc R . . . .
C10 C -0.5655(4) 0.4278(4) 0.35380(12) 0.0238(10) Uani 1 1 d . . . . .
H10 H -0.4993 0.4479 0.3736 0.029 Uiso 1 1 calc R . . . .
C38 C -0.7975(4) -0.0357(4) 0.32643(13) 0.0271(11) Uani 1 1 d . . . . .
H38 H -0.8135 -0.0419 0.3541 0.033 Uiso 1 1 calc R . . . .
C49 C -0.0125(4) 0.4940(4) 0.15474(12) 0.0245(10) Uani 1 1 d . . . . .
H49 H -0.0806 0.4797 0.1365 0.029 Uiso 1 1 calc R . . . .
C45 C 0.1647(4) 0.4632(4) 0.17148(13) 0.0287(11) Uani 1 1 d . . . . .
H45 H 0.2191 0.4275 0.1650 0.034 Uiso 1 1 calc R . . . .
C25 C -0.5697(4) -0.1089(4) 0.37357(13) 0.0251(10) Uani 1 1 d . . . . .
C55 C -0.4071(4) -0.0717(4) 0.14507(13) 0.0264(10) Uani 1 1 d . . . . .
H55 H -0.3178 -0.0284 0.1455 0.032 Uiso 1 1 calc R . . . .
C53 C -0.4184(4) -0.0569(4) 0.07165(13) 0.0236(10) Uani 1 1 d . . . . .
C47 C 0.1088(4) 0.5929(4) 0.21721(13) 0.0311(11) Uani 1 1 d . . . . .
H47 H 0.1246 0.6454 0.2419 0.037 Uiso 1 1 calc R . . . .
C77 C -0.0340(4) 0.1349(4) 0.18313(14) 0.0287(11) Uani 1 1 d . . . . .
H77 H -0.0103 0.1285 0.1563 0.034 Uiso 1 1 calc R . . . .
C6 C -0.7838(4) 0.3244(4) 0.33237(13) 0.0301(11) Uani 1 1 d . . . . .
H6 H -0.8690 0.2710 0.3369 0.036 Uiso 1 1 calc R . . . .
C52 C -0.4534(4) -0.1152(4) 0.03259(13) 0.0384(13) Uani 1 1 d . . . . .
H52 H -0.5241 -0.1928 0.0240 0.046 Uiso 1 1 calc R . . . .
C21 C -0.7072(4) -0.0704(4) 0.51597(13) 0.0316(11) Uani 1 1 d . . . . .
H21A H -0.6381 -0.0199 0.5364 0.047 Uiso 1 1 calc GR . . . .
H21B H -0.7395 -0.1582 0.5193 0.047 Uiso 1 1 calc GR . . . .
H21C H -0.7750 -0.0469 0.5192 0.047 Uiso 1 1 calc GR . . . .
C13 C -0.2755(4) 0.4326(4) 0.50513(14) 0.0335(12) Uani 1 1 d . . . . .
H13 H -0.2062 0.4977 0.5211 0.040 Uiso 1 1 calc R . . . .
C46 C 0.1864(4) 0.5390(4) 0.20743(13) 0.0322(11) Uani 1 1 d . . . . .
H46 H 0.2552 0.5543 0.2256 0.039 Uiso 1 1 calc R . . . .
C35 C -0.7510(4) -0.0198(4) 0.24324(14) 0.0316(11) Uani 1 1 d . . . . .
H35 H -0.7355 -0.0152 0.2155 0.038 Uiso 1 1 calc R . . . .
C48 C 0.0087(4) 0.5698(4) 0.19098(13) 0.0309(11) Uani 1 1 d . . . . .
H48 H -0.0456 0.6055 0.1976 0.037 Uiso 1 1 calc R . . . .
C20 C -0.1617(4) 0.3210(4) 0.41262(13) 0.0289(11) Uani 1 1 d . . . . .
H20 H -0.2304 0.2399 0.4093 0.035 Uiso 1 1 calc R . . . .
C57 C -0.5931(4) -0.1734(4) 0.18045(15) 0.0369(12) Uani 1 1 d . . . . .
H57 H -0.6325 -0.1962 0.2049 0.044 Uiso 1 1 calc R . . . .
C9 C -0.5377(4) 0.4767(4) 0.31765(13) 0.0293(11) Uani 1 1 d . . . . .
H9 H -0.4526 0.5279 0.3124 0.035 Uiso 1 1 calc R . . . .
C75 C -0.0142(4) 0.1164(4) 0.25400(14) 0.0335(12) Uani 1 1 d . . . . .
H75 H 0.0246 0.0949 0.2747 0.040 Uiso 1 1 calc R . . . .
C29 C -0.4372(5) -0.0818(4) 0.31761(14) 0.0384(12) Uani 1 1 d . . . . .
H29 H -0.3622 -0.0327 0.3053 0.046 Uiso 1 1 calc R . . . .
C36 C -0.8650(4) -0.1025(4) 0.25580(14) 0.0335(12) Uani 1 1 d . . . . .
H36 H -0.9305 -0.1556 0.2361 0.040 Uiso 1 1 calc R . . . .
C26 C -0.6540(4) -0.2241(4) 0.35342(14) 0.0374(12) Uani 1 1 d . . . . .
H26 H -0.7294 -0.2740 0.3654 0.045 Uiso 1 1 calc R . . . .
C37 C -0.8876(4) -0.1109(4) 0.29648(14) 0.0335(12) Uani 1 1 d . . . . .
H37 H -0.9673 -0.1702 0.3037 0.040 Uiso 1 1 calc R . . . .
C19 C -0.0604(4) 0.3473(5) 0.38884(15) 0.0380(12) Uani 1 1 d . . . . .
H19 H -0.0615 0.2849 0.3691 0.046 Uiso 1 1 calc R . . . .
C76 C 0.0198(4) 0.1071(4) 0.21452(14) 0.0341(12) Uani 1 1 d . . . . .
H76 H 0.0821 0.0806 0.2091 0.041 Uiso 1 1 calc R . . . .
C11 C -0.4532(5) 0.3835(4) 0.55491(13) 0.0430(13) Uani 1 1 d . . . . .
H11A H -0.5145 0.4140 0.5502 0.064 Uiso 1 1 calc GR . . . .
H11B H -0.3866 0.4426 0.5749 0.064 Uiso 1 1 calc GR . . . .
H11C H -0.4956 0.3029 0.5650 0.064 Uiso 1 1 calc GR . . . .
C30 C -0.4606(4) -0.0385(4) 0.35510(13) 0.0322(11) Uani 1 1 d . . . . .
H30 H -0.4013 0.0402 0.3683 0.039 Uiso 1 1 calc R . . . .
C56 C -0.4651(4) -0.1076(4) 0.18062(14) 0.0350(12) Uani 1 1 d . . . . .
H56 H -0.4151 -0.0862 0.2053 0.042 Uiso 1 1 calc R . . . .
C8 C -0.6335(5) 0.4512(4) 0.28915(14) 0.0409(13) Uani 1 1 d . . . . .
H8A H -0.6149 0.4857 0.2644 0.049 Uiso 1 1 calc R . . . .
C40 C 0.1065(4) 0.2144(4) 0.01262(13) 0.0321(11) Uani 1 1 d . . . . .
H40A H 0.0602 0.1237 0.0090 0.048 Uiso 1 1 calc GR . . . .
H40B H 0.1969 0.2406 0.0169 0.048 Uiso 1 1 calc GR . . . .
H40C H 0.0914 0.2461 -0.0115 0.048 Uiso 1 1 calc GR . . . .
C7 C -0.7558(5) 0.3758(4) 0.29678(14) 0.0412(13) Uani 1 1 d . . . . .
H7 H -0.8220 0.3589 0.2773 0.049 Uiso 1 1 calc R . . . .
C81 C -0.2427(4) 0.6626(5) 0.26798(15) 0.0391(13) Uani 1 1 d . . . . .
H81 H -0.2215 0.6502 0.2940 0.047 Uiso 1 1 calc R . . . .
C59 C -0.6074(4) -0.1680(4) 0.10934(15) 0.0403(13) Uani 1 1 d . . . . .
H59 H -0.6580 -0.1901 0.0848 0.048 Uiso 1 1 calc R . . . .
C80 C -0.3006(4) 0.5631(4) 0.23860(14) 0.0385(12) Uani 1 1 d . . . . .
H80 H -0.3197 0.4822 0.2444 0.046 Uiso 1 1 calc R . . . .
C16 C -0.0608(4) 0.5272(4) 0.44640(16) 0.0419(13) Uani 1 1 d . . . . .
H16 H -0.0591 0.5897 0.4662 0.050 Uiso 1 1 calc R . . . .
C28 C -0.5231(5) -0.1967(5) 0.29820(15) 0.0468(14) Uani 1 1 d . . . . .
H28 H -0.5078 -0.2263 0.2725 0.056 Uiso 1 1 calc R . . . .
C87 C -1.0094(5) -0.0783(5) 0.40917(15) 0.0453(14) Uani 1 1 d . . . . .
H87 H -0.9262 -0.0169 0.4179 0.054 Uiso 1 1 calc R . . . .
C1 C -0.8636(4) 0.1964(4) 0.49514(13) 0.0353(12) Uani 1 1 d . . . . .
H1A H -0.8835 0.1110 0.4987 0.053 Uiso 1 1 calc GR . . . .
H1B H -0.9420 0.2025 0.4915 0.053 Uiso 1 1 calc GR . . . .
H1C H -0.8138 0.2522 0.5190 0.053 Uiso 1 1 calc GR . . . .
C83 C -0.2460(5) 0.7972(5) 0.22250(19) 0.0562(16) Uani 1 1 d . . . . .
H83 H -0.2272 0.8781 0.2169 0.067 Uiso 1 1 calc R . . . .
C27 C -0.6298(5) -0.2666(5) 0.31639(16) 0.0509(15) Uani 1 1 d . . . . .
H27 H -0.6882 -0.3459 0.3033 0.061 Uiso 1 1 calc R . . . .
C31 C -0.0793(5) 0.4893(5) 0.29561(15) 0.0495(15) Uani 1 1 d . . . . .
H31A H -0.1076 0.4979 0.2690 0.074 Uiso 1 1 calc GR . . . .
H31B H -0.0489 0.4269 0.2928 0.074 Uiso 1 1 calc GR . . . .
H31C H -0.0110 0.5690 0.3076 0.074 Uiso 1 1 calc GR . . . .
C79 C -0.3307(4) 0.5809(5) 0.20097(15) 0.0426(13) Uani 1 1 d . . . . .
H79 H -0.3700 0.5121 0.1806 0.051 Uiso 1 1 calc R . . . .
C58 C -0.6642(4) -0.2061(5) 0.14462(15) 0.0432(13) Uani 1 1 d . . . . .
H58 H -0.7530 -0.2553 0.1440 0.052 Uiso 1 1 calc R . . . .
B1 B -0.6042(4) 0.1866(4) 0.48081(15) 0.0231(12) Uani 1 1 d . . . . .
H1 H -0.6384 0.1765 0.5081 0.028 Uiso 1 1 calc R . . . .
C18 C 0.0413(5) 0.4630(5) 0.39360(17) 0.0483(15) Uani 1 1 d . . . . .
H18 H 0.1106 0.4813 0.3772 0.058 Uiso 1 1 calc R . . . .
C17 C 0.0413(4) 0.5513(5) 0.42218(18) 0.0491(15) Uani 1 1 d . . . . .
H17A H 0.1121 0.6312 0.4258 0.059 Uiso 1 1 calc R . . . .
C86 C -1.0330(5) -0.1983(5) 0.39974(15) 0.0469(14) Uani 1 1 d . . . . .
H86 H -0.9660 -0.2193 0.4018 0.056 Uiso 1 1 calc R . . . .
C82 C -0.2150(4) 0.7806(5) 0.26005(17) 0.0471(14) Uani 1 1 d . . . . .
H82 H -0.1749 0.8492 0.2804 0.057 Uiso 1 1 calc R . . . .
B2 B -0.1727(4) 0.1792(4) 0.01907(14) 0.0231(12) Uani 1 1 d . . . . .
H2A H -0.1438 0.1576 -0.0072 0.028 Uiso 0.520(10) 1 calc R . P A 1
H2B H -0.1442 0.1586 -0.0074 0.028 Uiso 0.480(10) 1 calc R . P A 2
C88 C -1.1016(6) -0.0451(5) 0.40633(16) 0.0534(15) Uani 1 1 d . . . . .
H88 H -1.0832 0.0391 0.4133 0.064 Uiso 1 1 calc R . . . .
C50 C -0.3591(5) -0.0580(5) -0.03606(13) 0.0512(15) Uani 1 1 d . . . . .
H50A H -0.3532 0.0145 -0.0477 0.077 Uiso 1 1 calc GR . . . .
H50B H -0.4350 -0.1319 -0.0477 0.077 Uiso 1 1 calc GR . . . .
H50C H -0.2845 -0.0692 -0.0420 0.077 Uiso 1 1 calc GR . . . .
C84 C -0.3045(5) 0.6978(5) 0.19242(17) 0.0515(15) Uani 1 1 d . . . . .
H84 H -0.3261 0.7101 0.1664 0.062 Uiso 1 1 calc R . . . .
C85 C -1.1521(7) -0.2891(5) 0.38730(15) 0.0593(17) Uani 1 1 d . . . . .
H85 H -1.1694 -0.3732 0.3813 0.071 Uiso 1 1 calc R . . . .
C70 C -0.6375(5) 0.2790(6) 0.19775(19) 0.073(2) Uani 1 1 d . . . . .
H70A H -0.7088 0.2728 0.1812 0.109 Uiso 1 1 calc GR . . . .
H70B H -0.5918 0.3629 0.2121 0.109 Uiso 1 1 calc GR . . . .
H70C H -0.6688 0.2190 0.2173 0.109 Uiso 1 1 calc GR . . . .
C90 C -1.2481(6) -0.2530(6) 0.38379(15) 0.0647(19) Uani 1 1 d . . . . .
H90 H -1.3316 -0.3128 0.3747 0.078 Uiso 1 1 calc R . . . .
C89 C -1.2198(6) -0.1301(7) 0.39375(16) 0.0624(17) Uani 1 1 d . . . . .
H89 H -1.2843 -0.1055 0.3917 0.075 Uiso 1 1 calc R . . . .
C96 C -1.0164(16) -0.0191(11) 0.0884(3) 0.040(4) Uani 0.606(19) 1 d . U P B 1
H96 H -1.0452 0.0226 0.0718 0.048 Uiso 0.606(19) 1 calc R U P B 1
C91 C -0.8909(15) 0.0333(12) 0.1017(3) 0.041(3) Uani 0.606(19) 1 d . U P B 1
H91 H -0.8343 0.1118 0.0943 0.050 Uiso 0.606(19) 1 calc R U P B 1
C94 C -1.0571(15) -0.1959(13) 0.1230(5) 0.052(4) Uani 0.606(19) 1 d . U P B 1
H94 H -1.1140 -0.2751 0.1300 0.063 Uiso 0.606(19) 1 calc R U P B 1
C93 C -0.9311(13) -0.1406(12) 0.1358(3) 0.045(3) Uani 0.606(19) 1 d . U P B 1
H93 H -0.9011 -0.1823 0.1520 0.054 Uiso 0.606(19) 1 calc R U P B 1
C95 C -1.0985(15) -0.1308(12) 0.0993(3) 0.049(3) Uani 0.606(19) 1 d . U P B 1
H95 H -1.1853 -0.1657 0.0907 0.058 Uiso 0.606(19) 1 calc R U P B 1
C92 C -0.8457(15) -0.0242(12) 0.1253(3) 0.044(3) Uani 0.606(19) 1 d . U P B 1
H92 H -0.7591 0.0133 0.1343 0.053 Uiso 0.606(19) 1 calc R U P B 1
C91A C -0.956(2) -0.0077(19) 0.0950(5) 0.033(4) Uani 0.394(19) 1 d . U P B 2
H91A H -0.8960 0.0731 0.0905 0.039 Uiso 0.394(19) 1 calc R U P B 2
C96A C -1.0795(19) -0.0489(19) 0.0847(5) 0.040(4) Uani 0.394(19) 1 d . U P B 2
H96A H -1.1050 0.0060 0.0741 0.048 Uiso 0.394(19) 1 calc R U P B 2
C95A C -1.170(2) -0.1665(16) 0.0888(6) 0.055(5) Uani 0.394(19) 1 d . U P B 2
H95A H -1.2549 -0.1947 0.0796 0.066 Uiso 0.394(19) 1 calc R U P B 2
C94A C -1.134(2) -0.2413(17) 0.1063(6) 0.055(5) Uani 0.394(19) 1 d . U P B 2
H94A H -1.1952 -0.3223 0.1102 0.066 Uiso 0.394(19) 1 calc R U P B 2
C92A C -0.918(2) -0.087(2) 0.1128(6) 0.046(5) Uani 0.394(19) 1 d . U P B 2
H92A H -0.8321 -0.0595 0.1203 0.055 Uiso 0.394(19) 1 calc R U P B 2
C93A C -1.006(2) -0.201(2) 0.1188(8) 0.053(6) Uani 0.394(19) 1 d . U P B 2
H93A H -0.9824 -0.2546 0.1314 0.064 Uiso 0.394(19) 1 calc R U P B 2
N14 N -0.226(4) 0.269(3) 0.0137(11) 0.017(4) Uani 0.520(10) 1 d . U P A 1
N15 N -0.289(3) 0.294(2) 0.0461(6) 0.0210(16) Uani 0.520(10) 1 d . U P A 1
C61 C -0.188(2) 0.3679(18) -0.0102(6) 0.0196(19) Uani 0.520(10) 1 d . U P A 1
C63 C -0.304(2) 0.394(2) 0.0367(5) 0.020(2) Uani 0.520(10) 1 d . U P A 1
C60 C -0.102(3) 0.373(2) -0.0428(6) 0.024(3) Uani 0.520(10) 1 d . U P A 1
H60A H -0.0170 0.3983 -0.0308 0.036 Uiso 0.520(10) 1 calc GR . P A 1
H60B H -0.0982 0.4333 -0.0606 0.036 Uiso 0.520(10) 1 calc GR . P A 1
H60C H -0.1334 0.2911 -0.0585 0.036 Uiso 0.520(10) 1 calc GR . P A 1
C62 C -0.244(2) 0.4367(18) 0.0025(4) 0.021(2) Uani 0.520(10) 1 d . U P A 1
H62 H -0.2420 0.5037 -0.0100 0.026 Uiso 0.520(10) 1 calc R . P A 1
C64 C -0.3798(16) 0.4453(14) 0.0596(4) 0.023(2) Uani 0.520(10) 1 d . U P A 1
C69 C -0.4723(14) 0.3774(14) 0.0849(5) 0.026(3) Uani 0.520(10) 1 d . U P A 1
H69 H -0.4875 0.2958 0.0885 0.031 Uiso 0.520(10) 1 calc R . P A 1
C68 C -0.5412(13) 0.4279(11) 0.1046(4) 0.025(3) Uani 0.520(10) 1 d . U P A 1
H68 H -0.6037 0.3806 0.1217 0.030 Uiso 0.520(10) 1 calc R . P A 1
C67 C -0.5213(10) 0.5462(11) 0.1001(3) 0.025(2) Uani 0.520(10) 1 d . U P A 1
H67 H -0.5698 0.5801 0.1138 0.030 Uiso 0.520(10) 1 calc R . P A 1
C65 C -0.3596(10) 0.5648(8) 0.0555(4) 0.039(3) Uani 0.520(10) 1 d . U P A 1
H65 H -0.2964 0.6132 0.0388 0.047 Uiso 0.520(10) 1 calc R . P A 1
C66 C -0.4299(10) 0.6145(9) 0.0755(4) 0.039(3) Uani 0.520(10) 1 d . U P A 1
H66 H -0.4151 0.6962 0.0722 0.047 Uiso 0.520(10) 1 calc R . P A 1
C60A C -0.102(3) 0.349(3) -0.0492(7) 0.024(3) Uani 0.480(10) 1 d . U P A 2
H60D H -0.0136 0.3934 -0.0385 0.036 Uiso 0.480(10) 1 calc GR . P A 2
H60E H -0.1144 0.3919 -0.0707 0.036 Uiso 0.480(10) 1 calc GR . P A 2
H60F H -0.1217 0.2643 -0.0601 0.036 Uiso 0.480(10) 1 calc GR . P A 2
C61A C -0.187(3) 0.3464(19) -0.0160(6) 0.0196(19) Uani 0.480(10) 1 d . U P A 2
N14A N -0.208(4) 0.286(3) 0.0166(12) 0.017(4) Uani 0.480(10) 1 d . U P A 2
N15A N -0.290(3) 0.305(3) 0.0404(7) 0.0210(16) Uani 0.480(10) 1 d . U P A 2
C63A C -0.309(3) 0.393(2) 0.0262(5) 0.020(2) Uani 0.480(10) 1 d . U P A 2
C62A C -0.245(2) 0.4244(19) -0.0095(5) 0.021(2) Uani 0.480(10) 1 d . U P A 2
H62A H -0.2411 0.4853 -0.0256 0.026 Uiso 0.480(10) 1 calc R . P A 2
C64A C -0.3855(17) 0.4458(15) 0.0460(4) 0.023(2) Uani 0.480(10) 1 d . U P A 2
C69A C -0.4334(15) 0.4168(14) 0.0823(6) 0.033(4) Uani 0.480(10) 1 d . U P A 2
H69A H -0.4207 0.3570 0.0950 0.040 Uiso 0.480(10) 1 calc R . P A 2
C68A C -0.5024(14) 0.4745(14) 0.1018(5) 0.033(3) Uani 0.480(10) 1 d . U P A 2
H68A H -0.5350 0.4536 0.1273 0.040 Uiso 0.480(10) 1 calc R . P A 2
C67A C -0.5213(16) 0.5627(13) 0.0827(5) 0.039(3) Uani 0.480(10) 1 d . U P A 2
H67A H -0.5640 0.6044 0.0956 0.047 Uiso 0.480(10) 1 calc R . P A 2
C66A C -0.4772(10) 0.5877(10) 0.0454(4) 0.042(3) Uani 0.480(10) 1 d . U P A 2
H66A H -0.4926 0.6448 0.0320 0.050 Uiso 0.480(10) 1 calc R . P A 2
C65A C -0.4111(10) 0.5315(9) 0.0270(4) 0.035(3) Uani 0.480(10) 1 d . U P A 2
H65A H -0.3819 0.5504 0.0011 0.042 Uiso 0.480(10) 1 calc R . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 2.003(3) . ?
Zn1 N7 2.093(3) . ?
Zn1 N6 2.070(3) . ?
Zn1 N4 2.156(3) . ?
Zn1 N2 2.034(3) . ?
Zn2 O3 1.952(3) . ?
Zn2 N11 2.004(3) . ?
Zn2 N16 2.128(4) . ?
Zn2 N13 2.011(3) . ?
Zn2 N15 2.474(19) . ?
Zn2 N15A 2.72(2) . ?
O1 C32 1.282(5) . ?
O3 C71 1.283(5) . ?
O2 N9 1.418(4) . ?
O2 C31 1.437(5) . ?
N11 N10 1.371(4) . ?
N11 C43 1.346(5) . ?
N10 C41 1.353(5) . ?
N10 B2 1.562(6) . ?
N8 H8 0.8800 . ?
N8 C33 1.341(5) . ?
N8 C34 1.388(5) . ?
N7 C33 1.320(5) . ?
N7 C39 1.388(5) . ?
N9 C32 1.307(5) . ?
N6 N5 1.376(4) . ?
N6 C24 1.345(5) . ?
N16 C78 1.406(5) . ?
N16 C72 1.320(5) . ?
N1 N2 1.367(4) . ?
N1 C2 1.344(5) . ?
N1 B1 1.548(6) . ?
N4 N3 1.376(4) . ?
N4 C14 1.345(5) . ?
N3 C12 1.355(5) . ?
N3 B1 1.537(6) . ?
N13 N12 1.374(4) . ?
N13 C53 1.351(5) . ?
N12 C51 1.343(5) . ?
N12 B2 1.545(5) . ?
N5 C22 1.360(5) . ?
N5 B1 1.544(6) . ?
N2 C4 1.342(5) . ?
N18 O4 1.433(4) . ?
N18 C71 1.307(5) . ?
O4 C70 1.394(6) . ?
N17 H17 0.8800 . ?
N17 C73 1.385(5) . ?
N17 C72 1.350(5) . ?
C32 C33 1.481(6) . ?
C4 C5 1.472(5) . ?
C4 C3 1.396(5) . ?
C78 C73 1.399(6) . ?
C78 C77 1.388(6) . ?
C34 C39 1.400(5) . ?
C34 C35 1.395(6) . ?
C14 C15 1.479(6) . ?
C14 C13 1.389(6) . ?
C42 H42 0.9500 . ?
C42 C43 1.395(5) . ?
C42 C41 1.363(6) . ?
C39 C38 1.387(5) . ?
C43 C44 1.465(5) . ?
C73 C74 1.392(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.401(5) . ?
C23 C22 1.377(6) . ?
C41 C40 1.499(6) . ?
C54 C55 1.379(6) . ?
C54 C53 1.470(6) . ?
C54 C59 1.384(6) . ?
C72 C71 1.459(6) . ?
C5 C10 1.392(5) . ?
C5 C6 1.386(6) . ?
C24 C25 1.471(6) . ?
C2 C3 1.381(6) . ?
C2 C1 1.501(5) . ?
C3 H3 0.9500 . ?
C22 C21 1.495(5) . ?
C44 C49 1.387(5) . ?
C44 C45 1.389(5) . ?
C15 C20 1.372(6) . ?
C15 C16 1.398(6) . ?
C51 C52 1.375(6) . ?
C51 C50 1.492(6) . ?
C12 C13 1.373(6) . ?
C12 C11 1.489(6) . ?
C74 H74 0.9500 . ?
C74 C75 1.382(6) . ?
C10 H10 0.9500 . ?
C10 C9 1.380(6) . ?
C38 H38 0.9500 . ?
C38 C37 1.372(6) . ?
C49 H49 0.9500 . ?
C49 C48 1.389(6) . ?
C45 H45 0.9500 . ?
C45 C46 1.381(6) . ?
C25 C26 1.393(6) . ?
C25 C30 1.388(6) . ?
C55 H55 0.9500 . ?
C55 C56 1.391(6) . ?
C53 C52 1.380(6) . ?
C47 H47 0.9500 . ?
C47 C46 1.385(6) . ?
C47 C48 1.377(6) . ?
C77 H77 0.9500 . ?
C77 C76 1.374(6) . ?
C6 H6 0.9500 . ?
C6 C7 1.377(6) . ?
C52 H52 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C13 H13 0.9500 . ?
C46 H46 0.9500 . ?
C35 H35 0.9500 . ?
C35 C36 1.378(6) . ?
C48 H48 0.9500 . ?
C20 H20 0.9500 . ?
C20 C19 1.385(6) . ?
C57 H57 0.9500 . ?
C57 C56 1.365(6) . ?
C57 C58 1.371(6) . ?
C9 H9 0.9500 . ?
C9 C8 1.379(6) . ?
C75 H75 0.9500 . ?
C75 C76 1.393(6) . ?
C29 H29 0.9500 . ?
C29 C30 1.389(6) . ?
C29 C28 1.387(7) . ?
C36 H36 0.9500 . ?
C36 C37 1.394(6) . ?
C26 H26 0.9500 . ?
C26 C27 1.377(6) . ?
C37 H37 0.9500 . ?
C19 H19 0.9500 . ?
C19 C18 1.372(6) . ?
C76 H76 0.9500 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C30 H30 0.9500 . ?
C56 H56 0.9500 . ?
C8 H8A 0.9500 . ?
C8 C7 1.371(6) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C7 H7 0.9500 . ?
C81 H81 0.9500 . ?
C81 C80 1.374(6) . ?
C81 C82 1.380(7) . ?
C59 H59 0.9500 . ?
C59 C58 1.383(6) . ?
C80 H80 0.9500 . ?
C80 C79 1.369(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.405(7) . ?
C28 H28 0.9500 . ?
C28 C27 1.363(7) . ?
C87 H87 0.9500 . ?
C87 C86 1.361(7) . ?
C87 C88 1.342(7) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C83 H83 0.9500 . ?
C83 C82 1.365(7) . ?
C83 C84 1.388(7) . ?
C27 H27 0.9500 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C79 H79 0.9500 . ?
C79 C84 1.378(7) . ?
C58 H58 0.9500 . ?
B1 H1 1.0000 . ?
C18 H18 0.9500 . ?
C18 C17 1.363(7) . ?
C17 H17A 0.9500 . ?
C86 H86 0.9500 . ?
C86 C85 1.370(7) . ?
C82 H82 0.9500 . ?
B2 H2A 1.0000 . ?
B2 H2B 1.0000 . ?
B2 N14 1.52(3) . ?
B2 N14A 1.56(3) . ?
C88 H88 0.9500 . ?
C88 C89 1.344(7) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C84 H84 0.9500 . ?
C85 H85 0.9500 . ?
C85 C90 1.412(8) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C90 H90 0.9500 . ?
C90 C89 1.383(8) . ?
C89 H89 0.9500 . ?
C96 H96 0.9500 . ?
C96 C91 1.381(14) . ?
C96 C95 1.360(15) . ?
C91 H91 0.9500 . ?
C91 C92 1.362(13) . ?
C94 H94 0.9500 . ?
C94 C93 1.379(16) . ?
C94 C95 1.411(16) . ?
C93 H93 0.9500 . ?
C93 C92 1.406(14) . ?
C95 H95 0.9500 . ?
C92 H92 0.9500 . ?
C91A H91A 0.9500 . ?
C91A C96A 1.35(2) . ?
C91A C92A 1.42(2) . ?
C96A H96A 0.9500 . ?
C96A C95A 1.37(2) . ?
C95A H95A 0.9500 . ?
C95A C94A 1.35(2) . ?
C94A H94A 0.9500 . ?
C94A C93A 1.41(3) . ?
C92A H92A 0.9500 . ?
C92A C93A 1.35(2) . ?
C93A H93A 0.9500 . ?
N14 N15 1.41(3) . ?
N14 C61 1.42(4) . ?
N15 C63 1.39(2) . ?
C61 C60 1.49(2) . ?
C61 C62 1.334(17) . ?
C63 C62 1.377(16) . ?
C63 C64 1.488(19) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C62 H62 0.9500 . ?
C64 C69 1.400(16) . ?
C64 C65 1.389(16) . ?
C69 H69 0.9500 . ?
C69 C68 1.372(14) . ?
C68 H68 0.9500 . ?
C68 C67 1.379(15) . ?
C67 H67 0.9500 . ?
C67 C66 1.379(14) . ?
C65 H65 0.9500 . ?
C65 C66 1.382(12) . ?
C66 H66 0.9500 . ?
C60A H60D 0.9800 . ?
C60A H60E 0.9800 . ?
C60A H60F 0.9800 . ?
C60A C61A 1.51(2) . ?
C61A N14A 1.34(4) . ?
C61A C62A 1.41(2) . ?
N14A N15A 1.35(3) . ?
N15A C63A 1.32(2) . ?
C63A C62A 1.417(18) . ?
C63A C64A 1.47(2) . ?
C62A H62A 0.9500 . ?
C64A C69A 1.357(17) . ?
C64A C65A 1.421(16) . ?
C69A H69A 0.9500 . ?
C69A C68A 1.432(18) . ?
C68A H68A 0.9500 . ?
C68A C67A 1.407(18) . ?
C67A H67A 0.9500 . ?
C67A C66A 1.368(17) . ?
C66A H66A 0.9500 . ?
C66A C65A 1.375(13) . ?
C65A H65A 0.9500 . ?

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 N7 79.92(12) . . ?
O1 Zn1 N6 145.21(12) . . ?
O1 Zn1 N4 91.89(12) . . ?
O1 Zn1 N2 119.96(12) . . ?
N7 Zn1 N4 166.77(12) . . ?
N6 Zn1 N7 96.79(13) . . ?
N6 Zn1 N4 83.97(13) . . ?
N2 Zn1 N7 101.77(13) . . ?
N2 Zn1 N6 94.71(13) . . ?
N2 Zn1 N4 91.31(13) . . ?
O3 Zn2 N11 142.35(13) . . ?
O3 Zn2 N16 80.67(12) . . ?
O3 Zn2 N13 117.01(13) . . ?
O3 Zn2 N15 90.1(5) . . ?
O3 Zn2 N15A 90.2(5) . . ?
N11 Zn2 N16 98.99(13) . . ?
N11 Zn2 N13 98.13(13) . . ?
N11 Zn2 N15 79.9(6) . . ?
N11 Zn2 N15A 79.2(6) . . ?
N16 Zn2 N15 163.4(6) . . ?
N16 Zn2 N15A 162.6(6) . . ?
N13 Zn2 N16 112.28(13) . . ?
N13 Zn2 N15 84.2(6) . . ?
N13 Zn2 N15A 85.0(6) . . ?
C32 O1 Zn1 116.1(2) . . ?
C71 O3 Zn2 116.5(3) . . ?
N9 O2 C31 109.9(3) . . ?
N10 N11 Zn2 114.4(2) . . ?
C43 N11 Zn2 133.1(3) . . ?
C43 N11 N10 106.8(3) . . ?
N11 N10 B2 118.4(3) . . ?
C41 N10 N11 110.0(3) . . ?
C41 N10 B2 130.1(3) . . ?
C33 N8 H8 126.8 . . ?
C33 N8 C34 106.4(3) . . ?
C34 N8 H8 126.8 . . ?
C33 N7 Zn1 111.1(3) . . ?
C33 N7 C39 104.8(3) . . ?
C39 N7 Zn1 144.1(3) . . ?
C32 N9 O2 108.3(3) . . ?
N5 N6 Zn1 114.4(2) . . ?
C24 N6 Zn1 138.8(3) . . ?
C24 N6 N5 106.9(3) . . ?
C78 N16 Zn2 146.4(3) . . ?
C72 N16 Zn2 108.4(3) . . ?
C72 N16 C78 105.2(3) . . ?
N2 N1 B1 118.3(3) . . ?
C2 N1 N2 110.5(3) . . ?
C2 N1 B1 131.2(3) . . ?
N3 N4 Zn1 110.3(2) . . ?
C14 N4 Zn1 137.5(3) . . ?
C14 N4 N3 106.7(3) . . ?
N4 N3 B1 120.2(3) . . ?
C12 N3 N4 109.8(3) . . ?
C12 N3 B1 130.0(4) . . ?
N12 N13 Zn2 115.0(2) . . ?
C53 N13 Zn2 133.2(3) . . ?
C53 N13 N12 107.0(3) . . ?
N13 N12 B2 122.6(3) . . ?
C51 N12 N13 109.2(3) . . ?
C51 N12 B2 127.8(3) . . ?
N6 N5 B1 120.1(3) . . ?
C22 N5 N6 109.5(3) . . ?
C22 N5 B1 130.3(3) . . ?
N1 N2 Zn1 115.6(2) . . ?
C4 N2 Zn1 133.8(3) . . ?
C4 N2 N1 106.7(3) . . ?
C71 N18 O4 108.8(3) . . ?
C70 O4 N18 110.8(4) . . ?
C73 N17 H17 126.6 . . ?
C72 N17 H17 126.6 . . ?
C72 N17 C73 106.8(3) . . ?
O1 C32 N9 128.8(4) . . ?
O1 C32 C33 115.5(3) . . ?
N9 C32 C33 115.6(4) . . ?
N2 C4 C5 120.0(3) . . ?
N2 C4 C3 109.2(4) . . ?
C3 C4 C5 130.7(4) . . ?
C73 C78 N16 108.4(4) . . ?
C77 C78 N16 130.2(4) . . ?
C77 C78 C73 121.3(4) . . ?
N8 C33 C32 129.2(4) . . ?
N7 C33 N8 114.0(4) . . ?
N7 C33 C32 116.8(4) . . ?
N8 C34 C39 105.7(3) . . ?
N8 C34 C35 132.1(4) . . ?
C35 C34 C39 122.2(4) . . ?
N4 C14 C15 121.4(4) . . ?
N4 C14 C13 109.1(4) . . ?
C13 C14 C15 129.3(4) . . ?
C43 C42 H42 126.3 . . ?
C41 C42 H42 126.3 . . ?
C41 C42 C43 107.4(4) . . ?
N7 C39 C34 109.2(3) . . ?
C38 C39 N7 130.2(4) . . ?
C38 C39 C34 120.6(4) . . ?
N11 C43 C42 108.6(4) . . ?
N11 C43 C44 121.5(3) . . ?
C42 C43 C44 129.7(4) . . ?
N17 C73 C78 106.2(4) . . ?
N17 C73 C74 132.0(4) . . ?
C74 C73 C78 121.8(4) . . ?
C24 C23 H23 127.0 . . ?
C22 C23 H23 127.0 . . ?
C22 C23 C24 106.1(4) . . ?
N10 C41 C42 107.2(4) . . ?
N10 C41 C40 122.4(4) . . ?
C42 C41 C40 130.4(4) . . ?
C55 C54 C53 121.3(4) . . ?
C55 C54 C59 117.9(4) . . ?
C59 C54 C53 120.8(4) . . ?
N16 C72 N17 113.3(4) . . ?
N16 C72 C71 117.8(4) . . ?
N17 C72 C71 128.7(4) . . ?
C10 C5 C4 119.8(4) . . ?
C6 C5 C4 122.1(4) . . ?
C6 C5 C10 118.1(4) . . ?
N6 C24 C23 109.6(4) . . ?
N6 C24 C25 121.9(4) . . ?
C23 C24 C25 128.4(4) . . ?
N1 C2 C3 107.3(4) . . ?
N1 C2 C1 123.6(4) . . ?
C3 C2 C1 129.1(4) . . ?
C4 C3 H3 126.8 . . ?
C2 C3 C4 106.3(4) . . ?
C2 C3 H3 126.8 . . ?
N5 C22 C23 107.9(4) . . ?
N5 C22 C21 122.8(4) . . ?
C23 C22 C21 129.2(4) . . ?
O3 C71 N18 127.7(4) . . ?
O3 C71 C72 116.1(4) . . ?
N18 C71 C72 116.1(4) . . ?
C49 C44 C43 121.4(4) . . ?
C49 C44 C45 118.4(4) . . ?
C45 C44 C43 120.2(4) . . ?
C20 C15 C14 121.9(4) . . ?
C20 C15 C16 118.6(4) . . ?
C16 C15 C14 119.5(4) . . ?
N12 C51 C52 108.1(4) . . ?
N12 C51 C50 123.0(4) . . ?
C52 C51 C50 128.9(4) . . ?
N3 C12 C13 107.3(4) . . ?
N3 C12 C11 122.2(4) . . ?
C13 C12 C11 130.5(4) . . ?
C73 C74 H74 121.9 . . ?
C75 C74 C73 116.2(4) . . ?
C75 C74 H74 121.9 . . ?
C5 C10 H10 119.5 . . ?
C9 C10 C5 120.9(4) . . ?
C9 C10 H10 119.5 . . ?
C39 C38 H38 121.3 . . ?
C37 C38 C39 117.4(4) . . ?
C37 C38 H38 121.3 . . ?
C44 C49 H49 119.4 . . ?
C44 C49 C48 121.3(4) . . ?
C48 C49 H49 119.4 . . ?
C44 C45 H45 119.7 . . ?
C46 C45 C44 120.5(4) . . ?
C46 C45 H45 119.7 . . ?
C26 C25 C24 120.0(4) . . ?
C30 C25 C24 122.1(4) . . ?
C30 C25 C26 117.9(4) . . ?
C54 C55 H55 119.6 . . ?
C54 C55 C56 120.7(4) . . ?
C56 C55 H55 119.6 . . ?
N13 C53 C54 121.8(4) . . ?
N13 C53 C52 108.9(4) . . ?
C52 C53 C54 129.3(4) . . ?
C46 C47 H47 120.2 . . ?
C48 C47 H47 120.2 . . ?
C48 C47 C46 119.7(4) . . ?
C78 C77 H77 121.6 . . ?
C76 C77 C78 116.8(4) . . ?
C76 C77 H77 121.6 . . ?
C5 C6 H6 119.7 . . ?
C7 C6 C5 120.7(4) . . ?
C7 C6 H6 119.7 . . ?
C51 C52 C53 106.7(4) . . ?
C51 C52 H52 126.6 . . ?
C53 C52 H52 126.6 . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C14 C13 H13 126.5 . . ?
C12 C13 C14 107.1(4) . . ?
C12 C13 H13 126.5 . . ?
C45 C46 C47 120.5(4) . . ?
C45 C46 H46 119.7 . . ?
C47 C46 H46 119.7 . . ?
C34 C35 H35 122.1 . . ?
C36 C35 C34 115.9(4) . . ?
C36 C35 H35 122.1 . . ?
C49 C48 H48 120.2 . . ?
C47 C48 C49 119.6(4) . . ?
C47 C48 H48 120.2 . . ?
C15 C20 H20 119.3 . . ?
C15 C20 C19 121.5(4) . . ?
C19 C20 H20 119.3 . . ?
C56 C57 H57 120.4 . . ?
C56 C57 C58 119.3(4) . . ?
C58 C57 H57 120.4 . . ?
C10 C9 H9 120.0 . . ?
C8 C9 C10 120.0(4) . . ?
C8 C9 H9 120.0 . . ?
C74 C75 H75 119.0 . . ?
C74 C75 C76 122.0(4) . . ?
C76 C75 H75 119.0 . . ?
C30 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
C28 C29 C30 120.1(5) . . ?
C35 C36 H36 118.9 . . ?
C35 C36 C37 122.2(4) . . ?
C37 C36 H36 118.9 . . ?
C25 C26 H26 119.5 . . ?
C27 C26 C25 121.0(4) . . ?
C27 C26 H26 119.5 . . ?
C38 C37 C36 121.7(4) . . ?
C38 C37 H37 119.2 . . ?
C36 C37 H37 119.2 . . ?
C20 C19 H19 119.8 . . ?
C18 C19 C20 120.4(5) . . ?
C18 C19 H19 119.8 . . ?
C77 C76 C75 122.0(4) . . ?
C77 C76 H76 119.0 . . ?
C75 C76 H76 119.0 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C25 C30 C29 120.8(4) . . ?
C25 C30 H30 119.6 . . ?
C29 C30 H30 119.6 . . ?
C55 C56 H56 119.7 . . ?
C57 C56 C55 120.6(4) . . ?
C57 C56 H56 119.7 . . ?
C9 C8 H8A 120.2 . . ?
C7 C8 C9 119.5(4) . . ?
C7 C8 H8A 120.2 . . ?
C41 C40 H40A 109.5 . . ?
C41 C40 H40B 109.5 . . ?
C41 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C6 C7 H7 119.6 . . ?
C8 C7 C6 120.7(4) . . ?
C8 C7 H7 119.6 . . ?
C80 C81 H81 119.7 . . ?
C80 C81 C82 120.7(5) . . ?
C82 C81 H81 119.7 . . ?
C54 C59 H59 119.5 . . ?
C58 C59 C54 121.1(4) . . ?
C58 C59 H59 119.5 . . ?
C81 C80 H80 120.1 . . ?
C79 C80 C81 119.8(5) . . ?
C79 C80 H80 120.1 . . ?
C15 C16 H16 120.6 . . ?
C15 C16 C17 118.9(5) . . ?
C17 C16 H16 120.6 . . ?
C29 C28 H28 120.3 . . ?
C27 C28 C29 119.4(5) . . ?
C27 C28 H28 120.3 . . ?
C86 C87 H87 119.4 . . ?
C88 C87 H87 119.4 . . ?
C88 C87 C86 121.2(5) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C82 C83 H83 119.5 . . ?
C82 C83 C84 121.1(5) . . ?
C84 C83 H83 119.5 . . ?
C26 C27 H27 119.5 . . ?
C28 C27 C26 120.9(5) . . ?
C28 C27 H27 119.5 . . ?
O2 C31 H31A 109.5 . . ?
O2 C31 H31B 109.5 . . ?
O2 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C80 C79 H79 119.7 . . ?
C80 C79 C84 120.6(5) . . ?
C84 C79 H79 119.7 . . ?
C57 C58 C59 120.4(4) . . ?
C57 C58 H58 119.8 . . ?
C59 C58 H58 119.8 . . ?
N1 B1 H1 109.9 . . ?
N3 B1 N1 108.5(3) . . ?
N3 B1 N5 109.1(3) . . ?
N3 B1 H1 109.9 . . ?
N5 B1 N1 109.6(3) . . ?
N5 B1 H1 109.9 . . ?
C19 C18 H18 120.5 . . ?
C17 C18 C19 118.9(5) . . ?
C17 C18 H18 120.5 . . ?
C16 C17 H17A 119.2 . . ?
C18 C17 C16 121.7(5) . . ?
C18 C17 H17A 119.2 . . ?
C87 C86 H86 119.6 . . ?
C87 C86 C85 120.8(5) . . ?
C85 C86 H86 119.6 . . ?
C81 C82 H82 120.5 . . ?
C83 C82 C81 119.1(5) . . ?
C83 C82 H82 120.5 . . ?
N10 B2 H2A 109.7 . . ?
N10 B2 H2B 110.2 . . ?
N12 B2 N10 110.6(3) . . ?
N12 B2 H2A 109.7 . . ?
N12 B2 H2B 110.2 . . ?
N12 B2 N14A 112.9(13) . . ?
N14 B2 N10 110.6(17) . . ?
N14 B2 N12 106.7(12) . . ?
N14 B2 H2A 109.7 . . ?
N14A B2 N10 102.6(19) . . ?
N14A B2 H2B 110.2 . . ?
C87 C88 H88 119.8 . . ?
C87 C88 C89 120.5(6) . . ?
C89 C88 H88 119.8 . . ?
C51 C50 H50A 109.5 . . ?
C51 C50 H50B 109.5 . . ?
C51 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C83 C84 H84 120.6 . . ?
C79 C84 C83 118.8(5) . . ?
C79 C84 H84 120.6 . . ?
C86 C85 H85 121.2 . . ?
C86 C85 C90 117.6(5) . . ?
C90 C85 H85 121.2 . . ?
O4 C70 H70A 109.5 . . ?
O4 C70 H70B 109.5 . . ?
O4 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C85 C90 H90 120.3 . . ?
C89 C90 C85 119.5(5) . . ?
C89 C90 H90 120.3 . . ?
C88 C89 C90 120.4(6) . . ?
C88 C89 H89 119.8 . . ?
C90 C89 H89 119.8 . . ?
C91 C96 H96 120.2 . . ?
C95 C96 H96 120.2 . . ?
C95 C96 C91 119.6(11) . . ?
C96 C91 H91 119.0 . . ?
C92 C91 C96 122.0(10) . . ?
C92 C91 H91 119.0 . . ?
C93 C94 H94 121.2 . . ?
C93 C94 C95 117.6(11) . . ?
C95 C94 H94 121.2 . . ?
C94 C93 H93 119.1 . . ?
C94 C93 C92 121.7(10) . . ?
C92 C93 H93 119.1 . . ?
C96 C95 C94 121.1(11) . . ?
C96 C95 H95 119.4 . . ?
C94 C95 H95 119.4 . . ?
C91 C92 C93 118.0(10) . . ?
C91 C92 H92 121.0 . . ?
C93 C92 H92 121.0 . . ?
C96A C91A H91A 120.6 . . ?
C96A C91A C92A 118.9(17) . . ?
C92A C91A H91A 120.6 . . ?
C91A C96A H96A 118.6 . . ?
C91A C96A C95A 123(2) . . ?
C95A C96A H96A 118.6 . . ?
C96A C95A H95A 120.9 . . ?
C94A C95A C96A 118.1(17) . . ?
C94A C95A H95A 120.9 . . ?
C95A C94A H94A 119.4 . . ?
C95A C94A C93A 121.2(17) . . ?
C93A C94A H94A 119.4 . . ?
C91A C92A H92A 120.3 . . ?
C93A C92A C91A 119.4(17) . . ?
C93A C92A H92A 120.3 . . ?
C94A C93A H93A 120.3 . . ?
C92A C93A C94A 119.3(19) . . ?
C92A C93A H93A 120.3 . . ?
N15 N14 B2 117(2) . . ?
N15 N14 C61 108(2) . . ?
C61 N14 B2 131(2) . . ?
N14 N15 Zn2 110.1(19) . . ?
C63 N15 Zn2 137.9(14) . . ?
C63 N15 N14 104.2(17) . . ?
N14 C61 C60 118.0(17) . . ?
C62 C61 N14 107.8(17) . . ?
C62 C61 C60 134.2(16) . . ?
N15 C63 C64 124.2(12) . . ?
C62 C63 N15 110.4(14) . . ?
C62 C63 C64 125.3(13) . . ?
C61 C60 H60A 109.5 . . ?
C61 C60 H60B 109.5 . . ?
C61 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C61 C62 C63 108.6(14) . . ?
C61 C62 H62 125.7 . . ?
C63 C62 H62 125.7 . . ?
C69 C64 C63 122.9(12) . . ?
C65 C64 C63 119.1(12) . . ?
C65 C64 C69 117.9(12) . . ?
C64 C69 H69 119.8 . . ?
C68 C69 C64 120.5(11) . . ?
C68 C69 H69 119.8 . . ?
C69 C68 H68 119.4 . . ?
C69 C68 C67 121.1(11) . . ?
C67 C68 H68 119.4 . . ?
C68 C67 H67 120.5 . . ?
C68 C67 C66 119.0(11) . . ?
C66 C67 H67 120.5 . . ?
C64 C65 H65 119.5 . . ?
C66 C65 C64 121.0(10) . . ?
C66 C65 H65 119.5 . . ?
C67 C66 C65 120.4(9) . . ?
C67 C66 H66 119.8 . . ?
C65 C66 H66 119.8 . . ?
H60D C60A H60E 109.5 . . ?
H60D C60A H60F 109.5 . . ?
H60E C60A H60F 109.5 . . ?
C61A C60A H60D 109.5 . . ?
C61A C60A H60E 109.5 . . ?
C61A C60A H60F 109.5 . . ?
N14A C61A C60A 129(2) . . ?
N14A C61A C62A 105.0(18) . . ?
C62A C61A C60A 125.7(17) . . ?
C61A N14A B2 121(2) . . ?
C61A N14A N15A 112(3) . . ?
N15A N14A B2 124(2) . . ?
N14A N15A Zn2 99(2) . . ?
C63A N15A Zn2 146.5(16) . . ?
C63A N15A N14A 106.9(19) . . ?
N15A C63A C62A 109.3(15) . . ?
N15A C63A C64A 123.0(14) . . ?
C62A C63A C64A 127.6(13) . . ?
C61A C62A C63A 105.5(14) . . ?
C61A C62A H62A 127.2 . . ?
C63A C62A H62A 127.2 . . ?
C69A C64A C63A 122.6(12) . . ?
C69A C64A C65A 117.7(12) . . ?
C65A C64A C63A 119.6(11) . . ?
C64A C69A H69A 119.3 . . ?
C64A C69A C68A 121.4(13) . . ?
C68A C69A H69A 119.3 . . ?
C69A C68A H68A 120.5 . . ?
C67A C68A C69A 119.0(13) . . ?
C67A C68A H68A 120.5 . . ?
C68A C67A H67A 120.4 . . ?
C66A C67A C68A 119.2(13) . . ?
C66A C67A H67A 120.4 . . ?
C67A C66A H66A 119.5 . . ?
C67A C66A C65A 121.1(11) . . ?
C65A C66A H66A 119.5 . . ?
C64A C65A H65A 119.3 . . ?
C66A C65A C64A 121.4(11) . . ?
C66A C65A H65A 119.3 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: benzene/pentane'
####################################################################### 
# 
# 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_Tp_MePh_Zn_1d
_database_code_depnum_ccdc_archive 'CCDC 1999820'
loop_
_audit_author_name
_audit_author_address
'Benjamin Dick'
;University of California, San Diego
United States of America
;
_audit_update_record             
;
2020-04-28 deposited with the CCDC.	2020-06-17 downloaded from the CCDC.
;
_audit_creation_date             2020-01-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C39 H33 B N10 O2 Zn, 1.5(C H4 O)'
_chemical_formula_sum            'C40.50 H39 B N10 O3.50 Zn'
_chemical_formula_weight         797.99
_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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   22.1038(7)
_cell_length_b                   18.2437(6)
_cell_length_c                   20.8443(7)
_cell_angle_alpha                90
_cell_angle_beta                 110.7280(10)
_cell_angle_gamma                90
_cell_volume                     7861.5(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    6917
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.80
_cell_measurement_theta_min      2.18
_shelx_estimated_absorpt_T_max   0.993
_shelx_estimated_absorpt_T_min   0.876
_exptl_absorpt_coefficient_mu    0.678
_exptl_absorpt_correction_T_max  0.4903
_exptl_absorpt_correction_T_min  0.4228
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0545 before and 0.0483 after correction. The Ratio of minimum to maximum transmission is 0.8623. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             3320
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0602
_diffrn_reflns_av_unetI/netI     0.0776
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            48259
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.697
_diffrn_reflns_theta_min         1.489
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker APEX-II CCD'
_diffrn_detector_area_resol_mean 8.258
_diffrn_detector_type            'CCD Area Detector'
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker APEX II Ultra'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Double Bounce Multilayer Mirrors'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Micro Focus Rotating Anode'
_diffrn_source_type              'Bruker TXS'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10328
_reflns_number_total             14806
_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 v8.37A (Bruker, 2016)'
_computing_data_collection       'APEX3 v2016.1-0 (Bruker, 2016)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.725
_refine_diff_density_min         -0.507
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1021
_refine_ls_number_reflns         14806
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0881
_refine_ls_R_factor_gt           0.0512
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0427P)²+6.3429P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1021
_refine_ls_wR_factor_ref         0.1147
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 B2(H2), B1(H1)
2.b Aromatic/amide H refined with riding coordinates:
 N17(H17A), N7(H7), C10(H10), C65(H65), C42(H42), C59(H59), C16(H16), C49(H49),
  C52(H52), C74(H74), C66(H66), C62(H62), C13(H13), C23(H23), C67(H67),
 C69(H69), C17(H17), C68(H68), C73(H73), C3(H3), C9(H9), C48(H48), C71(H71),
 C45(H45), C72(H72), C30(H30), C55(H55), C35(H35), C58(H58), C46(H46), C6(H6),
 C8(H8), C18(H18), C7(H7A), C26(H26), C47(H47), C57(H57), C56(H56), C34(H34),
 C20(H20), C27(H27), C32(H32), C29(H29), C28(H28), C33(H33), C19(H19)
2.c Idealised Me refined as rotating group:
 C60(H60A,H60B,H60C), C50(H50A,H50B,H50C), C21(H21A,H21B,H21C), C40(H40A,H40B,
 H40C), C11(H11A,H11B,H11C), C1(H1A,H1B,H1C), C80(H80A,H80B,H80C), C79(H79A,
 H79B,H79C), C81(H81A,H81B,H81C)
2.d Idealised tetrahedral OH refined as rotating group:
 O6(H6A), O5(H5), O7(H7B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.03070(2) 0.74709(2) 0.81694(2) 0.01690(10) Uani 1 1 d . . . . .
Zn2 Zn 0.47741(2) 0.42300(2) 0.69453(2) 0.01635(10) Uani 1 1 d . . . . .
O6 O 0.41305(11) 0.71224(13) 0.87223(13) 0.0279(6) Uani 1 1 d . . . . .
H6A H 0.3965 0.6713 0.8745 0.042 Uiso 1 1 calc GR . . . .
O2 O 0.13057(11) 0.86768(12) 0.77187(13) 0.0279(6) Uani 1 1 d . . . . .
O3 O 0.33120(12) 0.39346(13) 0.77321(13) 0.0318(6) Uani 1 1 d . . . . .
N12 N 0.48181(12) 0.53465(14) 0.67290(13) 0.0158(6) Uani 1 1 d . . . . .
O1 O 0.19704(11) 0.77370(12) 0.77120(13) 0.0306(6) Uani 1 1 d . . . . .
N9 N 0.11136(12) 0.74732(13) 0.79848(13) 0.0163(6) Uani 1 1 d . . . . .
N4 N 0.00235(12) 0.69591(14) 0.88882(14) 0.0178(6) Uani 1 1 d . . . . .
O4 O 0.39394(12) 0.49557(13) 0.79208(13) 0.0314(6) Uani 1 1 d . . . . .
N2 N 0.00202(12) 0.84474(14) 0.84995(14) 0.0200(6) Uani 1 1 d . . . . .
N14 N 0.57336(12) 0.41716(14) 0.75261(13) 0.0164(6) Uani 1 1 d . . . . .
N11 N 0.54071(12) 0.55076(13) 0.66759(13) 0.0150(6) Uani 1 1 d . . . . .
N16 N 0.48378(12) 0.40535(14) 0.60054(13) 0.0154(6) Uani 1 1 d . . . . .
N19 N 0.40886(12) 0.39648(14) 0.72902(13) 0.0168(6) Uani 1 1 d . . . . .
N6 N -0.05332(12) 0.74067(14) 0.73614(14) 0.0184(6) Uani 1 1 d . . . . .
N3 N -0.05926(12) 0.71560(14) 0.88446(14) 0.0189(6) Uani 1 1 d . . . . .
N13 N 0.61205(12) 0.44322(13) 0.71863(13) 0.0147(6) Uani 1 1 d . . . . .
N15 N 0.53721(12) 0.43890(13) 0.59469(13) 0.0148(6) Uani 1 1 d . . . . .
N18 N 0.46385(12) 0.28017(14) 0.68804(13) 0.0168(6) Uani 1 1 d . . . . .
N17 N 0.47935(13) 0.21810(15) 0.66236(14) 0.0208(6) Uani 1 1 d . . . . .
H17A H 0.5157 0.2115 0.6548 0.025 Uiso 1 1 calc R . . . .
N1 N -0.06318(12) 0.84369(14) 0.84026(14) 0.0203(6) Uani 1 1 d . . . . .
N8 N 0.05723(13) 0.60938(15) 0.79531(14) 0.0224(6) Uani 1 1 d . . . . .
O5 O 0.36890(16) 0.57800(14) 0.88534(15) 0.0511(8) Uani 1 1 d . . . . .
H5 H 0.3767 0.5539 0.8548 0.077 Uiso 1 1 calc GR . . . .
N5 N -0.10634(12) 0.74016(14) 0.75631(14) 0.0186(6) Uani 1 1 d . . . . .
N7 N 0.04687(14) 0.53856(16) 0.80751(15) 0.0292(7) Uani 1 1 d . . . . .
H7 H 0.0094 0.5213 0.8066 0.035 Uiso 1 1 calc R . . . .
N20 N 0.33245(14) 0.32273(15) 0.74316(16) 0.0279(7) Uani 1 1 d . . . . .
N10 N 0.19563(14) 0.69541(16) 0.77896(16) 0.0310(8) Uani 1 1 d . . . . .
C64 C 0.39590(14) 0.32381(17) 0.52920(16) 0.0158(7) Uani 1 1 d . . . . .
C43 C 0.45373(15) 0.59946(17) 0.67611(16) 0.0159(7) Uani 1 1 d . . . . .
C24 C -0.07364(16) 0.71741(17) 0.67075(17) 0.0196(7) Uani 1 1 d . . . . .
C10 C 0.13730(17) 0.88801(19) 0.93023(18) 0.0263(8) Uani 1 1 d . . . . .
H10 H 0.1244 0.8431 0.9446 0.032 Uiso 1 1 calc R . . . .
C53 C 0.61299(16) 0.38391(17) 0.80970(16) 0.0192(7) Uani 1 1 d . . . . .
C60 C 0.59834(15) 0.44346(18) 0.51400(17) 0.0211(8) Uani 1 1 d . . . . .
H60A H 0.5984 0.4971 0.5126 0.032 Uiso 1 1 calc GR . . . .
H60B H 0.5926 0.4241 0.4684 0.032 Uiso 1 1 calc GR . . . .
H60C H 0.6396 0.4261 0.5470 0.032 Uiso 1 1 calc GR . . . .
C65 C 0.34480(15) 0.35234(18) 0.54513(17) 0.0221(8) Uani 1 1 d . . . . .
H65 H 0.3493 0.3989 0.5668 0.026 Uiso 1 1 calc R . . . .
C61 C 0.54421(14) 0.41759(16) 0.53533(16) 0.0150(7) Uani 1 1 d . . . . .
C44 C 0.38652(15) 0.60358(17) 0.67293(16) 0.0176(7) Uani 1 1 d . . . . .
C75 C 0.38183(15) 0.19822(17) 0.66729(16) 0.0176(7) Uani 1 1 d . . . . .
C63 C 0.45760(14) 0.36406(16) 0.54414(16) 0.0151(7) Uani 1 1 d . . . . .
C4 C 0.02180(16) 0.91470(17) 0.86494(17) 0.0208(7) Uani 1 1 d . . . . .
C5 C 0.09060(16) 0.93431(17) 0.88633(17) 0.0202(7) Uani 1 1 d . . . . .
C41 C 0.54981(15) 0.62427(17) 0.66983(15) 0.0157(7) Uani 1 1 d . . . . .
O7 O 0.06714(14) 0.97916(16) 0.68898(18) 0.0546(9) Uani 1 1 d . . . . .
H7B H 0.0869 0.9434 0.7125 0.082 Uiso 1 1 calc GR . . . .
C42 C 0.49572(15) 0.65668(17) 0.67493(16) 0.0163(7) Uani 1 1 d . . . . .
H42 H 0.4882 0.7077 0.6772 0.020 Uiso 1 1 calc R . . . .
C70 C 0.43166(16) 0.16672(17) 0.64947(16) 0.0203(7) Uani 1 1 d . . . . .
C59 C 0.53427(17) 0.38225(19) 0.87064(17) 0.0257(8) Uani 1 1 d . . . . .
H59 H 0.5111 0.4210 0.8420 0.031 Uiso 1 1 calc R . . . .
C25 C -0.02941(17) 0.71323(18) 0.63150(17) 0.0247(8) Uani 1 1 d . . . . .
C14 C 0.02588(16) 0.65052(17) 0.94266(17) 0.0200(7) Uani 1 1 d . . . . .
C77 C 0.37965(15) 0.32907(17) 0.71978(16) 0.0173(7) Uani 1 1 d . . . . .
C16 C 0.14348(15) 0.66240(19) 0.96102(17) 0.0234(8) Uani 1 1 d . . . . .
H16 H 0.1363 0.7114 0.9447 0.028 Uiso 1 1 calc R . . . .
C49 C 0.34134(16) 0.55144(18) 0.63611(17) 0.0215(8) Uani 1 1 d . . . . .
H49 H 0.3547 0.5128 0.6136 0.026 Uiso 1 1 calc R . . . .
C38 C 0.14408(15) 0.68524(17) 0.79385(17) 0.0186(7) Uani 1 1 d . . . . .
C52 C 0.67651(16) 0.38773(17) 0.81169(18) 0.0223(8) Uani 1 1 d . . . . .
H52 H 0.7138 0.3680 0.8460 0.027 Uiso 1 1 calc R . . . .
C74 C 0.32489(16) 0.15800(18) 0.65840(17) 0.0225(8) Uani 1 1 d . . . . .
H74 H 0.2903 0.1786 0.6694 0.027 Uiso 1 1 calc R . . . .
C51 C 0.67457(15) 0.42583(17) 0.75402(17) 0.0190(7) Uani 1 1 d . . . . .
C66 C 0.28714(16) 0.3138(2) 0.52981(18) 0.0258(8) Uani 1 1 d . . . . .
H66 H 0.2527 0.3339 0.5415 0.031 Uiso 1 1 calc R . . . .
C62 C 0.49484(15) 0.36995(17) 0.50273(16) 0.0167(7) Uani 1 1 d . . . . .
H62 H 0.4875 0.3458 0.4603 0.020 Uiso 1 1 calc R . . . .
C15 C 0.09204(16) 0.62083(18) 0.96436(17) 0.0220(8) Uani 1 1 d . . . . .
C13 C -0.02078(16) 0.64022(18) 0.97267(18) 0.0255(8) Uani 1 1 d . . . . .
H13 H -0.0171 0.6100 1.0110 0.031 Uiso 1 1 calc R . . . .
C54 C 0.58901(16) 0.35418(18) 0.86188(17) 0.0219(8) Uani 1 1 d . . . . .
C50 C 0.72862(16) 0.4464(2) 0.72989(19) 0.0287(9) Uani 1 1 d . . . . .
H50A H 0.7198 0.4267 0.6837 0.043 Uiso 1 1 calc GR . . . .
H50B H 0.7693 0.4260 0.7613 0.043 Uiso 1 1 calc GR . . . .
H50C H 0.7320 0.4999 0.7289 0.043 Uiso 1 1 calc GR . . . .
C37 C 0.11928(15) 0.61334(17) 0.80182(16) 0.0192(7) Uani 1 1 d . . . . .
C23 C -0.13939(16) 0.70157(17) 0.64896(18) 0.0229(8) Uani 1 1 d . . . . .
H23 H -0.1658 0.6842 0.6050 0.027 Uiso 1 1 calc R . . . .
C12 C -0.07294(16) 0.68235(18) 0.93603(17) 0.0227(8) Uani 1 1 d . . . . .
C39 C 0.14337(16) 0.80267(19) 0.78073(17) 0.0222(8) Uani 1 1 d . . . . .
C67 C 0.27973(16) 0.2467(2) 0.49768(18) 0.0278(8) Uani 1 1 d . . . . .
H67 H 0.2403 0.2204 0.4872 0.033 Uiso 1 1 calc R . . . .
C22 C -0.15886(16) 0.71610(18) 0.70384(18) 0.0226(8) Uani 1 1 d . . . . .
C69 C 0.38751(16) 0.25595(18) 0.49585(17) 0.0223(8) Uani 1 1 d . . . . .
H69 H 0.4215 0.2359 0.4834 0.027 Uiso 1 1 calc R . . . .
C17 C 0.20537(17) 0.6330(2) 0.98136(18) 0.0324(9) Uani 1 1 d . . . . .
H17 H 0.2401 0.6618 0.9784 0.039 Uiso 1 1 calc R . . . .
C76 C 0.40535(15) 0.26942(17) 0.69151(16) 0.0171(7) Uani 1 1 d . . . . .
C68 C 0.32985(16) 0.21789(19) 0.48083(18) 0.0262(8) Uani 1 1 d . . . . .
H68 H 0.3248 0.1715 0.4588 0.031 Uiso 1 1 calc R . . . .
C73 C 0.32130(18) 0.08812(18) 0.63328(18) 0.0291(9) Uani 1 1 d . . . . .
H73 H 0.2836 0.0597 0.6270 0.035 Uiso 1 1 calc R . . . .
C3 C -0.03085(16) 0.95822(18) 0.86322(17) 0.0232(8) Uani 1 1 d . . . . .
H3 H -0.0306 1.0096 0.8708 0.028 Uiso 1 1 calc R . . . .
C21 C -0.22443(16) 0.7091(2) 0.7085(2) 0.0330(9) Uani 1 1 d . . . . .
H21A H -0.2236 0.6711 0.7420 0.050 Uiso 1 1 calc GR . . . .
H21B H -0.2558 0.6956 0.6635 0.050 Uiso 1 1 calc GR . . . .
H21C H -0.2370 0.7560 0.7231 0.050 Uiso 1 1 calc GR . . . .
C9 C 0.20219(18) 0.9067(2) 0.9532(2) 0.0352(10) Uani 1 1 d . . . . .
H9 H 0.2336 0.8751 0.9834 0.042 Uiso 1 1 calc R . . . .
C2 C -0.08300(16) 0.91204(18) 0.84842(18) 0.0234(8) Uani 1 1 d . . . . .
C48 C 0.27749(16) 0.55487(19) 0.63170(18) 0.0264(8) Uani 1 1 d . . . . .
H48 H 0.2476 0.5186 0.6068 0.032 Uiso 1 1 calc R . . . .
C71 C 0.42799(17) 0.09545(19) 0.62387(17) 0.0269(8) Uani 1 1 d . . . . .
H71 H 0.4621 0.0746 0.6122 0.032 Uiso 1 1 calc R . . . .
C45 C 0.36477(16) 0.66153(18) 0.70309(18) 0.0241(8) Uani 1 1 d . . . . .
H45 H 0.3941 0.6989 0.7268 0.029 Uiso 1 1 calc R . . . .
C72 C 0.37251(18) 0.05734(19) 0.61652(19) 0.0323(9) Uani 1 1 d . . . . .
H72 H 0.3683 0.0085 0.5996 0.039 Uiso 1 1 calc R . . . .
C40 C 0.61020(15) 0.65769(18) 0.66587(17) 0.0206(8) Uani 1 1 d . . . . .
H40A H 0.6476 0.6408 0.7048 0.031 Uiso 1 1 calc GR . . . .
H40B H 0.6072 0.7112 0.6673 0.031 Uiso 1 1 calc GR . . . .
H40C H 0.6154 0.6429 0.6229 0.031 Uiso 1 1 calc GR . . . .
C30 C 0.02197(16) 0.76238(19) 0.64421(17) 0.0258(8) Uani 1 1 d . . . . .
H30 H 0.0277 0.8005 0.6769 0.031 Uiso 1 1 calc R . . . .
C55 C 0.62379(18) 0.29889(19) 0.90610(18) 0.0302(9) Uani 1 1 d . . . . .
H55 H 0.6619 0.2797 0.9013 0.036 Uiso 1 1 calc R . . . .
C78 C 0.38056(17) 0.43503(19) 0.76582(18) 0.0249(8) Uani 1 1 d . . . . .
C35 C 0.21340(19) 0.51695(19) 0.83131(19) 0.0328(9) Uani 1 1 d . . . . .
H35 H 0.2470 0.5480 0.8289 0.039 Uiso 1 1 calc R . . . .
C58 C 0.51288(19) 0.3543(2) 0.92079(19) 0.0339(9) Uani 1 1 d . . . . .
H58 H 0.4744 0.3728 0.9254 0.041 Uiso 1 1 calc R . . . .
C46 C 0.30093(17) 0.6646(2) 0.6985(2) 0.0326(9) Uani 1 1 d . . . . .
H46 H 0.2868 0.7039 0.7197 0.039 Uiso 1 1 calc R . . . .
C6 C 0.11035(17) 0.99965(18) 0.8656(2) 0.0290(9) Uani 1 1 d . . . . .
H6 H 0.0792 1.0320 0.8360 0.035 Uiso 1 1 calc R . . . .
C8 C 0.22084(19) 0.9718(2) 0.9316(2) 0.0413(11) Uani 1 1 d . . . . .
H8 H 0.2653 0.9850 0.9471 0.050 Uiso 1 1 calc R . . . .
C18 C 0.2167(2) 0.5618(2) 1.0060(2) 0.0407(10) Uani 1 1 d . . . . .
H18 H 0.2590 0.5415 1.0195 0.049 Uiso 1 1 calc R . . . .
C36 C 0.15040(16) 0.54386(18) 0.81781(17) 0.0229(8) Uani 1 1 d . . . . .
C11 C -0.13574(17) 0.6940(2) 0.9476(2) 0.0352(10) Uani 1 1 d . . . . .
H11A H -0.1413 0.7463 0.9547 0.053 Uiso 1 1 calc GR . . . .
H11B H -0.1351 0.6664 0.9881 0.053 Uiso 1 1 calc GR . . . .
H11C H -0.1717 0.6768 0.9074 0.053 Uiso 1 1 calc GR . . . .
C7 C 0.17550(18) 1.0175(2) 0.8880(2) 0.0389(10) Uani 1 1 d . . . . .
H7A H 0.1889 1.0618 0.8731 0.047 Uiso 1 1 calc R . . . .
C26 C -0.0391(2) 0.6596(2) 0.58092(19) 0.0346(9) Uani 1 1 d . . . . .
H26 H -0.0745 0.6267 0.5709 0.041 Uiso 1 1 calc R . . . .
C47 C 0.25736(17) 0.6112(2) 0.6636(2) 0.0342(10) Uani 1 1 d . . . . .
H47 H 0.2138 0.6133 0.6616 0.041 Uiso 1 1 calc R . . . .
C1 C -0.15099(16) 0.9289(2) 0.8429(2) 0.0343(9) Uani 1 1 d . . . . .
H1A H -0.1811 0.9104 0.7991 0.052 Uiso 1 1 calc GR . . . .
H1B H -0.1563 0.9820 0.8453 0.052 Uiso 1 1 calc GR . . . .
H1C H -0.1601 0.9052 0.8807 0.052 Uiso 1 1 calc GR . . . .
C57 C 0.5477(2) 0.2995(2) 0.9642(2) 0.0387(10) Uani 1 1 d . . . . .
H57 H 0.5335 0.2808 0.9990 0.046 Uiso 1 1 calc R . . . .
C31 C 0.10129(18) 0.49714(19) 0.82140(18) 0.0276(8) Uani 1 1 d . . . . .
C80 C 0.36467(18) 0.7670(2) 0.8563(2) 0.0353(9) Uani 1 1 d . . . . .
H80A H 0.3627 0.7923 0.8142 0.053 Uiso 1 1 calc GR . . . .
H80B H 0.3751 0.8023 0.8941 0.053 Uiso 1 1 calc GR . . . .
H80C H 0.3227 0.7442 0.8497 0.053 Uiso 1 1 calc GR . . . .
C56 C 0.6030(2) 0.2720(2) 0.95667(19) 0.0372(10) Uani 1 1 d . . . . .
H56 H 0.6269 0.2344 0.9865 0.045 Uiso 1 1 calc R . . . .
C34 C 0.2243(2) 0.4444(2) 0.8480(2) 0.0435(11) Uani 1 1 d . . . . .
H34 H 0.2663 0.4249 0.8567 0.052 Uiso 1 1 calc R . . . .
C20 C 0.1043(2) 0.5495(2) 0.9900(2) 0.0403(10) Uani 1 1 d . . . . .
H20 H 0.0699 0.5204 0.9935 0.048 Uiso 1 1 calc R . . . .
C27 C 0.0036(2) 0.6546(2) 0.5453(2) 0.0453(12) Uani 1 1 d . . . . .
H27 H -0.0031 0.6187 0.5105 0.054 Uiso 1 1 calc R . . . .
B2 B 0.58167(17) 0.4885(2) 0.65285(19) 0.0164(8) Uani 1 1 d . . . . .
H2 H 0.6165 0.5100 0.6385 0.020 Uiso 1 1 calc R . . . .
C32 C 0.1133(2) 0.4224(2) 0.8387(2) 0.0414(10) Uani 1 1 d . . . . .
H32 H 0.0801 0.3904 0.8407 0.050 Uiso 1 1 calc R . . . .
B1 B -0.09926(18) 0.7697(2) 0.8287(2) 0.0217(9) Uani 1 1 d . . . . .
H1 H -0.1430 0.7765 0.8319 0.026 Uiso 1 1 calc R . . . .
C29 C 0.06456(19) 0.7557(2) 0.6093(2) 0.0375(10) Uani 1 1 d . . . . .
H29 H 0.1001 0.7884 0.6192 0.045 Uiso 1 1 calc R . . . .
C28 C 0.0559(2) 0.7020(3) 0.5605(2) 0.0493(12) Uani 1 1 d . . . . .
H28 H 0.0856 0.6975 0.5371 0.059 Uiso 1 1 calc R . . . .
C33 C 0.1758(2) 0.3984(2) 0.8525(2) 0.0463(12) Uani 1 1 d . . . . .
H33 H 0.1860 0.3488 0.8656 0.056 Uiso 1 1 calc R . . . .
C19 C 0.1664(2) 0.5209(2) 1.0105(2) 0.0487(12) Uani 1 1 d . . . . .
H19 H 0.1741 0.4723 1.0279 0.058 Uiso 1 1 calc R . . . .
C79 C 0.3844(3) 0.5347(2) 0.9462(2) 0.0602(14) Uani 1 1 d . . . . .
H79A H 0.3561 0.4917 0.9370 0.090 Uiso 1 1 calc GR . . . .
H79B H 0.3783 0.5640 0.9828 0.090 Uiso 1 1 calc GR . . . .
H79C H 0.4296 0.5187 0.9605 0.090 Uiso 1 1 calc GR . . . .
C81 C 0.1101(2) 1.0280(3) 0.6828(3) 0.100(2) Uani 1 1 d . . . . .
H81A H 0.1298 1.0092 0.6507 0.151 Uiso 1 1 calc GR . . . .
H81B H 0.1438 1.0362 0.7277 0.151 Uiso 1 1 calc GR . . . .
H81C H 0.0881 1.0744 0.6654 0.151 Uiso 1 1 calc GR . . . .


_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 N9 1.953(2) . ?
Zn1 N4 2.043(3) . ?
Zn1 N2 2.088(3) . ?
Zn1 N6 2.021(3) . ?
Zn1 N8 2.654(3) . ?
Zn2 N12 2.096(3) . ?
Zn2 N14 2.039(3) . ?
Zn2 N16 2.039(2) . ?
Zn2 N19 1.954(2) . ?
Zn2 N18 2.621(3) . ?
O6 H6A 0.8400 . ?
O6 C80 1.414(4) . ?
O2 C39 1.218(4) . ?
O3 N20 1.439(4) . ?
O3 C78 1.381(4) . ?
N12 N11 1.377(3) . ?
N12 C43 1.348(4) . ?
O1 N10 1.439(4) . ?
O1 C39 1.376(4) . ?
N9 C38 1.365(4) . ?
N9 C39 1.357(4) . ?
N4 N3 1.380(3) . ?
N4 C14 1.343(4) . ?
O4 C78 1.222(4) . ?
N2 N1 1.383(3) . ?
N2 C4 1.349(4) . ?
N14 N13 1.374(3) . ?
N14 C53 1.347(4) . ?
N11 C41 1.354(4) . ?
N11 B2 1.549(4) . ?
N16 N15 1.373(3) . ?
N16 C63 1.343(4) . ?
N19 C77 1.370(4) . ?
N19 C78 1.347(4) . ?
N6 N5 1.378(3) . ?
N6 C24 1.344(4) . ?
N3 C12 1.358(4) . ?
N3 B1 1.542(5) . ?
N13 C51 1.354(4) . ?
N13 B2 1.537(4) . ?
N15 C61 1.357(4) . ?
N15 B2 1.553(4) . ?
N18 N17 1.348(4) . ?
N18 C76 1.335(4) . ?
N17 H17A 0.8800 . ?
N17 C70 1.364(4) . ?
N1 C2 1.352(4) . ?
N1 B1 1.543(4) . ?
N8 N7 1.352(4) . ?
N8 C37 1.331(4) . ?
O5 H5 0.8400 . ?
O5 C79 1.429(5) . ?
N5 C22 1.356(4) . ?
N5 B1 1.557(5) . ?
N7 H7 0.8800 . ?
N7 C31 1.362(4) . ?
N20 C77 1.304(4) . ?
N10 C38 1.296(4) . ?
C64 C65 1.387(4) . ?
C64 C63 1.482(4) . ?
C64 C69 1.400(4) . ?
C43 C44 1.465(4) . ?
C43 C42 1.403(4) . ?
C24 C25 1.482(4) . ?
C24 C23 1.391(4) . ?
C10 H10 0.9500 . ?
C10 C5 1.396(5) . ?
C10 C9 1.384(5) . ?
C53 C52 1.392(4) . ?
C53 C54 1.472(4) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C60 C61 1.493(4) . ?
C65 H65 0.9500 . ?
C65 C66 1.390(4) . ?
C61 C62 1.372(4) . ?
C44 C49 1.396(5) . ?
C44 C45 1.399(4) . ?
C75 C70 1.404(4) . ?
C75 C74 1.411(4) . ?
C75 C76 1.424(4) . ?
C63 C62 1.392(4) . ?
C4 C5 1.469(4) . ?
C4 C3 1.399(4) . ?
C5 C6 1.390(4) . ?
C41 C42 1.371(4) . ?
C41 C40 1.496(4) . ?
O7 H7B 0.8400 . ?
O7 C81 1.342(5) . ?
C42 H42 0.9500 . ?
C70 C71 1.397(5) . ?
C59 H59 0.9500 . ?
C59 C54 1.384(5) . ?
C59 C58 1.388(4) . ?
C25 C30 1.397(5) . ?
C25 C26 1.398(5) . ?
C14 C15 1.473(4) . ?
C14 C13 1.396(4) . ?
C77 C76 1.446(4) . ?
C16 H16 0.9500 . ?
C16 C15 1.389(4) . ?
C16 C17 1.388(5) . ?
C49 H49 0.9500 . ?
C49 C48 1.383(4) . ?
C38 C37 1.454(4) . ?
C52 H52 0.9500 . ?
C52 C51 1.376(4) . ?
C74 H74 0.9500 . ?
C74 C73 1.370(5) . ?
C51 C50 1.499(4) . ?
C66 H66 0.9500 . ?
C66 C67 1.377(5) . ?
C62 H62 0.9500 . ?
C15 C20 1.397(5) . ?
C13 H13 0.9500 . ?
C13 C12 1.371(5) . ?
C54 C55 1.399(5) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C37 C36 1.424(4) . ?
C23 H23 0.9500 . ?
C23 C22 1.383(5) . ?
C12 C11 1.505(4) . ?
C67 H67 0.9500 . ?
C67 C68 1.379(5) . ?
C22 C21 1.492(4) . ?
C69 H69 0.9500 . ?
C69 C68 1.386(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.387(5) . ?
C68 H68 0.9500 . ?
C73 H73 0.9500 . ?
C73 C72 1.414(5) . ?
C3 H3 0.9500 . ?
C3 C2 1.372(5) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C9 H9 0.9500 . ?
C9 C8 1.384(5) . ?
C2 C1 1.498(4) . ?
C48 H48 0.9500 . ?
C48 C47 1.381(5) . ?
C71 H71 0.9500 . ?
C71 C72 1.370(5) . ?
C45 H45 0.9500 . ?
C45 C46 1.382(4) . ?
C72 H72 0.9500 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C30 H30 0.9500 . ?
C30 C29 1.384(5) . ?
C55 H55 0.9500 . ?
C55 C56 1.380(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.408(5) . ?
C35 C34 1.368(5) . ?
C58 H58 0.9500 . ?
C58 C57 1.385(5) . ?
C46 H46 0.9500 . ?
C46 C47 1.382(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.386(5) . ?
C8 H8 0.9500 . ?
C8 C7 1.371(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.370(6) . ?
C36 C31 1.403(5) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C7 H7A 0.9500 . ?
C26 H26 0.9500 . ?
C26 C27 1.395(5) . ?
C47 H47 0.9500 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C57 H57 0.9500 . ?
C57 C56 1.381(5) . ?
C31 C32 1.411(5) . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C56 H56 0.9500 . ?
C34 H34 0.9500 . ?
C34 C33 1.392(6) . ?
C20 H20 0.9500 . ?
C20 C19 1.387(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.387(6) . ?
B2 H2 1.0000 . ?
C32 H32 0.9500 . ?
C32 C33 1.378(6) . ?
B1 H1 1.0000 . ?
C29 H29 0.9500 . ?
C29 C28 1.376(6) . ?
C28 H28 0.9500 . ?
C33 H33 0.9500 . ?
C19 H19 0.9500 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N9 Zn1 N4 133.16(11) . . ?
N9 Zn1 N2 117.91(10) . . ?
N9 Zn1 N6 118.01(10) . . ?
N9 Zn1 N8 72.33(9) . . ?
N4 Zn1 N2 86.59(10) . . ?
N4 Zn1 N8 80.54(9) . . ?
N2 Zn1 N8 167.12(9) . . ?
N6 Zn1 N4 98.90(10) . . ?
N6 Zn1 N2 91.57(10) . . ?
N6 Zn1 N8 89.81(9) . . ?
N12 Zn2 N18 165.53(9) . . ?
N14 Zn2 N12 93.49(10) . . ?
N14 Zn2 N16 98.70(10) . . ?
N14 Zn2 N18 93.13(9) . . ?
N16 Zn2 N12 85.56(10) . . ?
N16 Zn2 N18 80.73(9) . . ?
N19 Zn2 N12 114.89(10) . . ?
N19 Zn2 N14 123.21(10) . . ?
N19 Zn2 N16 129.84(11) . . ?
N19 Zn2 N18 71.54(9) . . ?
C80 O6 H6A 109.5 . . ?
C78 O3 N20 107.8(2) . . ?
N11 N12 Zn2 109.99(18) . . ?
C43 N12 Zn2 141.68(19) . . ?
C43 N12 N11 106.4(2) . . ?
C39 O1 N10 108.1(2) . . ?
C38 N9 Zn1 123.8(2) . . ?
C39 N9 Zn1 131.0(2) . . ?
C39 N9 C38 104.9(2) . . ?
N3 N4 Zn1 112.61(19) . . ?
C14 N4 Zn1 140.0(2) . . ?
C14 N4 N3 107.3(2) . . ?
N1 N2 Zn1 111.25(19) . . ?
C4 N2 Zn1 140.6(2) . . ?
C4 N2 N1 106.4(2) . . ?
N13 N14 Zn2 112.47(18) . . ?
C53 N14 Zn2 139.7(2) . . ?
C53 N14 N13 106.4(2) . . ?
N12 N11 B2 119.7(2) . . ?
C41 N11 N12 110.0(2) . . ?
C41 N11 B2 130.0(2) . . ?
N15 N16 Zn2 111.65(19) . . ?
C63 N16 Zn2 140.8(2) . . ?
C63 N16 N15 106.9(2) . . ?
C77 N19 Zn2 124.0(2) . . ?
C78 N19 Zn2 131.1(2) . . ?
C78 N19 C77 104.9(2) . . ?
N5 N6 Zn1 112.09(19) . . ?
C24 N6 Zn1 137.9(2) . . ?
C24 N6 N5 107.0(3) . . ?
N4 N3 B1 120.4(2) . . ?
C12 N3 N4 108.8(3) . . ?
C12 N3 B1 130.8(3) . . ?
N14 N13 B2 119.4(2) . . ?
C51 N13 N14 109.8(2) . . ?
C51 N13 B2 130.7(3) . . ?
N16 N15 B2 121.1(2) . . ?
C61 N15 N16 109.4(2) . . ?
C61 N15 B2 129.3(2) . . ?
N17 N18 Zn2 144.63(18) . . ?
C76 N18 Zn2 103.79(19) . . ?
C76 N18 N17 106.6(2) . . ?
N18 N17 H17A 124.2 . . ?
N18 N17 C70 111.6(2) . . ?
C70 N17 H17A 124.2 . . ?
N2 N1 B1 119.3(2) . . ?
C2 N1 N2 109.6(3) . . ?
C2 N1 B1 130.8(3) . . ?
N7 N8 Zn1 144.1(2) . . ?
C37 N8 Zn1 102.3(2) . . ?
C37 N8 N7 105.6(3) . . ?
C79 O5 H5 109.5 . . ?
N6 N5 B1 119.3(3) . . ?
C22 N5 N6 109.5(3) . . ?
C22 N5 B1 131.1(3) . . ?
N8 N7 H7 124.0 . . ?
N8 N7 C31 112.0(3) . . ?
C31 N7 H7 124.0 . . ?
C77 N20 O3 103.0(2) . . ?
C38 N10 O1 103.0(2) . . ?
C65 C64 C63 122.1(3) . . ?
C65 C64 C69 118.4(3) . . ?
C69 C64 C63 119.6(3) . . ?
N12 C43 C44 121.3(3) . . ?
N12 C43 C42 109.4(3) . . ?
C42 C43 C44 128.9(3) . . ?
N6 C24 C25 121.8(3) . . ?
N6 C24 C23 109.4(3) . . ?
C23 C24 C25 128.8(3) . . ?
C5 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
C9 C10 C5 120.9(3) . . ?
N14 C53 C52 109.7(3) . . ?
N14 C53 C54 121.8(3) . . ?
C52 C53 C54 128.3(3) . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C61 C60 H60A 109.5 . . ?
C61 C60 H60B 109.5 . . ?
C61 C60 H60C 109.5 . . ?
C64 C65 H65 119.5 . . ?
C64 C65 C66 120.9(3) . . ?
C66 C65 H65 119.5 . . ?
N15 C61 C60 122.9(3) . . ?
N15 C61 C62 107.8(3) . . ?
C62 C61 C60 129.3(3) . . ?
C49 C44 C43 120.4(3) . . ?
C49 C44 C45 118.0(3) . . ?
C45 C44 C43 121.5(3) . . ?
C70 C75 C74 119.9(3) . . ?
C70 C75 C76 104.2(3) . . ?
C74 C75 C76 135.9(3) . . ?
N16 C63 C64 122.8(3) . . ?
N16 C63 C62 109.5(3) . . ?
C62 C63 C64 127.6(3) . . ?
N2 C4 C5 121.1(3) . . ?
N2 C4 C3 109.4(3) . . ?
C3 C4 C5 129.2(3) . . ?
C10 C5 C4 119.8(3) . . ?
C6 C5 C10 118.8(3) . . ?
C6 C5 C4 121.3(3) . . ?
N11 C41 C42 107.9(3) . . ?
N11 C41 C40 121.8(3) . . ?
C42 C41 C40 130.4(3) . . ?
C81 O7 H7B 109.5 . . ?
C43 C42 H42 126.8 . . ?
C41 C42 C43 106.3(3) . . ?
C41 C42 H42 126.8 . . ?
N17 C70 C75 106.9(3) . . ?
N17 C70 C71 130.6(3) . . ?
C71 C70 C75 122.5(3) . . ?
C54 C59 H59 119.7 . . ?
C54 C59 C58 120.7(3) . . ?
C58 C59 H59 119.7 . . ?
C30 C25 C24 120.9(3) . . ?
C26 C25 C24 119.9(3) . . ?
C26 C25 C30 119.3(3) . . ?
N4 C14 C15 122.2(3) . . ?
N4 C14 C13 109.2(3) . . ?
C13 C14 C15 128.6(3) . . ?
N19 C77 C76 119.9(3) . . ?
N20 C77 N19 115.3(3) . . ?
N20 C77 C76 124.6(3) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 H16 119.7 . . ?
C17 C16 C15 120.6(3) . . ?
C44 C49 H49 119.3 . . ?
C48 C49 C44 121.4(3) . . ?
C48 C49 H49 119.3 . . ?
N9 C38 C37 120.6(3) . . ?
N10 C38 N9 115.5(3) . . ?
N10 C38 C37 123.8(3) . . ?
C53 C52 H52 126.9 . . ?
C51 C52 C53 106.3(3) . . ?
C51 C52 H52 126.9 . . ?
C75 C74 H74 121.2 . . ?
C73 C74 C75 117.5(3) . . ?
C73 C74 H74 121.2 . . ?
N13 C51 C52 107.7(3) . . ?
N13 C51 C50 122.7(3) . . ?
C52 C51 C50 129.6(3) . . ?
C65 C66 H66 119.9 . . ?
C67 C66 C65 120.2(3) . . ?
C67 C66 H66 119.9 . . ?
C61 C62 C63 106.4(3) . . ?
C61 C62 H62 126.8 . . ?
C63 C62 H62 126.8 . . ?
C16 C15 C14 121.7(3) . . ?
C16 C15 C20 118.5(3) . . ?
C20 C15 C14 119.8(3) . . ?
C14 C13 H13 126.8 . . ?
C12 C13 C14 106.5(3) . . ?
C12 C13 H13 126.8 . . ?
C59 C54 C53 121.4(3) . . ?
C59 C54 C55 118.8(3) . . ?
C55 C54 C53 119.7(3) . . ?
C51 C50 H50A 109.5 . . ?
C51 C50 H50B 109.5 . . ?
C51 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
N8 C37 C38 117.0(3) . . ?
N8 C37 C36 111.7(3) . . ?
C36 C37 C38 131.2(3) . . ?
C24 C23 H23 126.7 . . ?
C22 C23 C24 106.6(3) . . ?
C22 C23 H23 126.7 . . ?
N3 C12 C13 108.2(3) . . ?
N3 C12 C11 122.6(3) . . ?
C13 C12 C11 129.2(3) . . ?
O2 C39 O1 121.2(3) . . ?
O2 C39 N9 130.5(3) . . ?
N9 C39 O1 108.2(3) . . ?
C66 C67 H67 120.2 . . ?
C66 C67 C68 119.7(3) . . ?
C68 C67 H67 120.2 . . ?
N5 C22 C23 107.5(3) . . ?
N5 C22 C21 123.3(3) . . ?
C23 C22 C21 129.2(3) . . ?
C64 C69 H69 119.8 . . ?
C68 C69 C64 120.3(3) . . ?
C68 C69 H69 119.8 . . ?
C16 C17 H17 119.9 . . ?
C18 C17 C16 120.2(3) . . ?
C18 C17 H17 119.9 . . ?
N18 C76 C75 110.7(3) . . ?
N18 C76 C77 116.1(3) . . ?
C75 C76 C77 133.2(3) . . ?
C67 C68 C69 120.6(3) . . ?
C67 C68 H68 119.7 . . ?
C69 C68 H68 119.7 . . ?
C74 C73 H73 119.3 . . ?
C74 C73 C72 121.4(3) . . ?
C72 C73 H73 119.3 . . ?
C4 C3 H3 126.8 . . ?
C2 C3 C4 106.4(3) . . ?
C2 C3 H3 126.8 . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C10 C9 H9 120.3 . . ?
C8 C9 C10 119.4(4) . . ?
C8 C9 H9 120.3 . . ?
N1 C2 C3 108.1(3) . . ?
N1 C2 C1 122.7(3) . . ?
C3 C2 C1 129.2(3) . . ?
C49 C48 H48 120.1 . . ?
C47 C48 C49 119.8(3) . . ?
C47 C48 H48 120.1 . . ?
C70 C71 H71 121.8 . . ?
C72 C71 C70 116.3(3) . . ?
C72 C71 H71 121.8 . . ?
C44 C45 H45 119.8 . . ?
C46 C45 C44 120.3(3) . . ?
C46 C45 H45 119.8 . . ?
C73 C72 H72 118.9 . . ?
C71 C72 C73 122.3(3) . . ?
C71 C72 H72 118.9 . . ?
C41 C40 H40A 109.5 . . ?
C41 C40 H40B 109.5 . . ?
C41 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C25 C30 H30 119.9 . . ?
C29 C30 C25 120.1(3) . . ?
C29 C30 H30 119.9 . . ?
C54 C55 H55 119.8 . . ?
C56 C55 C54 120.4(4) . . ?
C56 C55 H55 119.8 . . ?
O4 C78 O3 121.5(3) . . ?
O4 C78 N19 129.8(3) . . ?
N19 C78 O3 108.7(3) . . ?
C36 C35 H35 121.3 . . ?
C34 C35 H35 121.3 . . ?
C34 C35 C36 117.5(4) . . ?
C59 C58 H58 120.1 . . ?
C57 C58 C59 119.9(4) . . ?
C57 C58 H58 120.1 . . ?
C45 C46 H46 119.6 . . ?
C47 C46 C45 120.8(3) . . ?
C47 C46 H46 119.6 . . ?
C5 C6 H6 120.0 . . ?
C7 C6 C5 120.0(3) . . ?
C7 C6 H6 120.0 . . ?
C9 C8 H8 119.8 . . ?
C7 C8 C9 120.3(4) . . ?
C7 C8 H8 119.8 . . ?
C17 C18 H18 120.3 . . ?
C19 C18 C17 119.4(4) . . ?
C19 C18 H18 120.3 . . ?
C35 C36 C37 135.9(3) . . ?
C31 C36 C37 103.6(3) . . ?
C31 C36 C35 120.4(3) . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C6 C7 H7A 119.7 . . ?
C8 C7 C6 120.6(4) . . ?
C8 C7 H7A 119.7 . . ?
C25 C26 H26 120.1 . . ?
C27 C26 C25 119.7(4) . . ?
C27 C26 H26 120.1 . . ?
C48 C47 H47 120.2 . . ?
C46 C47 C48 119.7(3) . . ?
C46 C47 H47 120.2 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C58 C57 H57 120.1 . . ?
C58 C57 C56 119.9(3) . . ?
C56 C57 H57 120.1 . . ?
N7 C31 C36 107.1(3) . . ?
N7 C31 C32 131.5(3) . . ?
C36 C31 C32 121.4(3) . . ?
O6 C80 H80A 109.5 . . ?
O6 C80 H80B 109.5 . . ?
O6 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C55 C56 C57 120.3(4) . . ?
C55 C56 H56 119.8 . . ?
C57 C56 H56 119.8 . . ?
C35 C34 H34 119.0 . . ?
C35 C34 C33 122.0(4) . . ?
C33 C34 H34 119.0 . . ?
C15 C20 H20 119.9 . . ?
C19 C20 C15 120.3(4) . . ?
C19 C20 H20 119.9 . . ?
C26 C27 H27 119.9 . . ?
C28 C27 C26 120.2(4) . . ?
C28 C27 H27 119.9 . . ?
N11 B2 N15 109.2(3) . . ?
N11 B2 H2 109.7 . . ?
N13 B2 N11 108.6(2) . . ?
N13 B2 N15 109.8(3) . . ?
N13 B2 H2 109.7 . . ?
N15 B2 H2 109.7 . . ?
C31 C32 H32 121.8 . . ?
C33 C32 C31 116.4(4) . . ?
C33 C32 H32 121.8 . . ?
N3 B1 N1 108.4(3) . . ?
N3 B1 N5 110.1(3) . . ?
N3 B1 H1 109.8 . . ?
N1 B1 N5 108.8(3) . . ?
N1 B1 H1 109.8 . . ?
N5 B1 H1 109.8 . . ?
C30 C29 H29 119.7 . . ?
C28 C29 C30 120.6(4) . . ?
C28 C29 H29 119.7 . . ?
C27 C28 H28 120.0 . . ?
C29 C28 C27 119.9(4) . . ?
C29 C28 H28 120.0 . . ?
C34 C33 H33 118.9 . . ?
C32 C33 C34 122.3(4) . . ?
C32 C33 H33 118.9 . . ?
C18 C19 C20 120.9(4) . . ?
C18 C19 H19 119.5 . . ?
C20 C19 H19 119.5 . . ?
O5 C79 H79A 109.5 . . ?
O5 C79 H79B 109.5 . . ?
O5 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
O7 C81 H81A 109.5 . . ?
O7 C81 H81B 109.5 . . ?
O7 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: benzene/methanol/pentane'
####################################################################### 
# 
# 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_Tp_MePh_Zn_1a
_database_code_depnum_ccdc_archive 'CCDC 1999818'
loop_
_audit_author_name
_audit_author_address
'Benjamin Dick'
;University of California, San Diego
United States of America
;
_audit_update_record             
;
2020-04-28 deposited with the CCDC.	2020-06-17 downloaded from the CCDC.
;
_audit_creation_date             2020-01-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C39 H36 B N9 O2 Zn, C H4 O'
_chemical_formula_sum            'C40 H40 B N9 O3 Zn'
_chemical_formula_weight         770.99
_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      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                   11.652(4)
_cell_length_b                   12.368(4)
_cell_length_c                   13.917(4)
_cell_angle_alpha                92.104(6)
_cell_angle_beta                 105.552(4)
_cell_angle_gamma                103.261(9)
_cell_volume                     1870.4(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9996
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.85
_cell_measurement_theta_min      2.17
_shelx_estimated_absorpt_T_max   0.946
_shelx_estimated_absorpt_T_min   0.946
_exptl_absorpt_coefficient_mu    0.708
_exptl_absorpt_correction_T_max  0.4898
_exptl_absorpt_correction_T_min  0.4684
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0615 before and 0.0557 after correction. The Ratio of minimum to maximum transmission is 0.9563. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             804
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0515
_diffrn_reflns_av_unetI/netI     0.0338
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            46382
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.405
_diffrn_reflns_theta_min         1.527
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker APEX-II CCD'
_diffrn_detector_area_resol_mean 8.258
_diffrn_detector_type            'CCD Area Detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'Double Bounce Multilayer Mirrors'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Micro Focus Rotating Anode'
_diffrn_source_type              'Bruker TXS'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6707
_reflns_number_total             7674
_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 V8.38A (?, 2016)'
_computing_data_collection       'APEX3 v2016.1-0 (Bruker, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.615
_refine_diff_density_min         -0.286
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     493
_refine_ls_number_reflns         7674
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0379
_refine_ls_R_factor_gt           0.0306
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0280P)²+1.1807P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0722
_refine_ls_wR_factor_ref         0.0762
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 B1(H1)
2.b Aromatic/amide H refined with riding coordinates:
 N10(H10), C6(H6), C3(H3), C10(H10A), C35(H35), C13(H13), C29(H29), C23(H23),
 C26(H26), C38(H38), C36(H36), C9(H9), C27(H27), C28(H28), C30(H30), C20(H20),
 C37(H37), C18(H18), C17(H17), C7(H7), C8(H8), C16(H16), C19(H19)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C31(H31A,H31B,H31C), C21(H21A,H21B,H21C), C11(H11A,H11B,
 H11C), C40(H40A,H40B,H40C)
2.d Idealised tetrahedral OH refined as rotating group:
 O3(H3A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.72709(2) 0.70675(2) 0.37934(2) 0.01302(6) Uani 1 1 d . . . . .
O2 O 0.80068(11) 0.86431(10) 0.31951(9) 0.0192(3) Uani 1 1 d . . . . .
N1 N 0.80093(13) 0.75692(12) 0.59398(10) 0.0147(3) Uani 1 1 d . . . . .
N2 N 0.73005(13) 0.78973(12) 0.50985(10) 0.0145(3) Uani 1 1 d . . . . .
N9 N 0.51687(14) 0.89324(12) 0.06939(11) 0.0195(3) Uani 1 1 d . . . . .
C4 C 0.71793(16) 0.89124(14) 0.53583(13) 0.0160(4) Uani 1 1 d . . . . .
N10 N 0.40757(14) 0.86953(13) -0.00321(11) 0.0211(3) Uani 1 1 d . . . . .
H10 H 0.3858 0.9150 -0.0479 0.025 Uiso 1 1 calc R . . . .
N7 N 0.71495(13) 0.88333(12) 0.23025(11) 0.0183(3) Uani 1 1 d . . . . .
C33 C 0.51559(16) 0.80408(14) 0.12094(13) 0.0163(4) Uani 1 1 d . . . . .
N6 N 0.90444(13) 0.68834(12) 0.42757(10) 0.0147(3) Uani 1 1 d . . . . .
O3 O 0.79369(13) 1.04622(12) 0.11450(12) 0.0355(4) Uani 1 1 d . . . . .
H3A H 0.7625 1.0002 0.1491 0.053 Uiso 1 1 calc GR . . . .
N3 N 0.72287(13) 0.55228(12) 0.52906(10) 0.0141(3) Uani 1 1 d . . . . .
O1 O 0.60413(11) 0.71047(10) 0.25599(9) 0.0173(3) Uani 1 1 d . . . . .
C5 C 0.64669(16) 0.95111(14) 0.46160(13) 0.0171(4) Uani 1 1 d . . . . .
C39 C 0.33561(16) 0.76729(15) 0.00125(13) 0.0185(4) Uani 1 1 d . . . . .
N4 N 0.67537(13) 0.54802(12) 0.42662(10) 0.0144(3) Uani 1 1 d . . . . .
C34 C 0.40274(16) 0.72080(15) 0.08166(13) 0.0165(4) Uani 1 1 d . . . . .
C6 C 0.53565(16) 0.89495(15) 0.39300(14) 0.0206(4) Uani 1 1 d . . . . .
H6 H 0.5035 0.8176 0.3955 0.025 Uiso 1 1 calc R . . . .
C2 C 0.83340(15) 0.83778(14) 0.67158(13) 0.0164(4) Uani 1 1 d . . . . .
C3 C 0.78191(16) 0.92412(15) 0.63696(13) 0.0181(4) Uani 1 1 d . . . . .
H3 H 0.7886 0.9922 0.6744 0.022 Uiso 1 1 calc R . . . .
N5 N 0.93378(13) 0.65876(12) 0.52420(10) 0.0145(3) Uani 1 1 d . . . . .
C10 C 0.69136(18) 1.06512(15) 0.45754(14) 0.0237(4) Uani 1 1 d . . . . .
H10A H 0.7663 1.1049 0.5044 0.028 Uiso 1 1 calc R . . . .
C35 C 0.35232(16) 0.61269(15) 0.10334(13) 0.0185(4) Uani 1 1 d . . . . .
H35 H 0.3965 0.5794 0.1568 0.022 Uiso 1 1 calc R . . . .
C13 C 0.58049(16) 0.39380(14) 0.48101(13) 0.0165(4) Uani 1 1 d . . . . .
H13 H 0.5261 0.3238 0.4814 0.020 Uiso 1 1 calc R . . . .
C29 C 1.11812(18) 0.77699(16) 0.17239(14) 0.0234(4) Uani 1 1 d . . . . .
H29 H 1.1947 0.8055 0.1592 0.028 Uiso 1 1 calc R . . . .
C32 C 0.61906(16) 0.79891(14) 0.20813(13) 0.0163(4) Uani 1 1 d . . . . .
C23 C 1.09607(16) 0.66524(14) 0.46921(13) 0.0164(4) Uani 1 1 d . . . . .
H23 H 1.1755 0.6623 0.4655 0.020 Uiso 1 1 calc R . . . .
C25 C 1.00371(16) 0.71492(14) 0.29062(13) 0.0151(3) Uani 1 1 d . . . . .
C24 C 1.00281(15) 0.69131(13) 0.39383(13) 0.0144(3) Uani 1 1 d . . . . .
C12 C 0.66527(16) 0.45983(14) 0.56267(13) 0.0161(4) Uani 1 1 d . . . . .
C26 C 0.89551(16) 0.69137(15) 0.21104(13) 0.0187(4) Uani 1 1 d . . . . .
H26 H 0.8188 0.6609 0.2234 0.022 Uiso 1 1 calc R . . . .
C38 C 0.21768(17) 0.71004(16) -0.05899(14) 0.0221(4) Uani 1 1 d . . . . .
H38 H 0.1729 0.7423 -0.1129 0.026 Uiso 1 1 calc R . . . .
C36 C 0.23718(17) 0.55711(16) 0.04469(14) 0.0226(4) Uani 1 1 d . . . . .
H36 H 0.2012 0.4845 0.0585 0.027 Uiso 1 1 calc R . . . .
C9 C 0.6268(2) 1.12087(16) 0.38532(16) 0.0291(5) Uani 1 1 d . . . . .
H9 H 0.6581 1.1984 0.3828 0.035 Uiso 1 1 calc R . . . .
C27 C 0.89892(17) 0.71198(16) 0.11438(14) 0.0227(4) Uani 1 1 d . . . . .
H27 H 0.8246 0.6970 0.0614 0.027 Uiso 1 1 calc R . . . .
C14 C 0.59044(15) 0.45063(14) 0.39692(13) 0.0141(3) Uani 1 1 d . . . . .
C15 C 0.53168(15) 0.41145(14) 0.28993(13) 0.0149(3) Uani 1 1 d . . . . .
C28 C 1.01034(18) 0.75436(16) 0.09485(14) 0.0244(4) Uani 1 1 d . . . . .
H28 H 1.0126 0.7678 0.0285 0.029 Uiso 1 1 calc R . . . .
C1 C 0.91228(17) 0.82754(16) 0.77359(14) 0.0227(4) Uani 1 1 d . . . . .
H1A H 0.8827 0.7535 0.7936 0.034 Uiso 1 1 calc GR . . . .
H1B H 0.9082 0.8851 0.8220 0.034 Uiso 1 1 calc GR . . . .
H1C H 0.9976 0.8373 0.7719 0.034 Uiso 1 1 calc GR . . . .
C22 C 1.04954(15) 0.64473(14) 0.54993(13) 0.0159(4) Uani 1 1 d . . . . .
C30 C 1.11494(16) 0.75816(15) 0.26953(14) 0.0189(4) Uani 1 1 d . . . . .
H30 H 1.1895 0.7749 0.3224 0.023 Uiso 1 1 calc R . . . .
C20 C 0.58915(16) 0.45056(14) 0.21731(13) 0.0167(4) Uani 1 1 d . . . . .
H20 H 0.6648 0.5061 0.2370 0.020 Uiso 1 1 calc R . . . .
C37 C 0.17081(18) 0.60538(16) -0.03582(14) 0.0249(4) Uani 1 1 d . . . . .
H37 H 0.0916 0.5641 -0.0749 0.030 Uiso 1 1 calc R . . . .
C31 C 0.90912(17) 0.95293(16) 0.34403(15) 0.0252(4) Uani 1 1 d . . . . .
H31A H 0.8880 1.0239 0.3546 0.038 Uiso 1 1 calc GR . . . .
H31B H 0.9471 0.9558 0.2890 0.038 Uiso 1 1 calc GR . . . .
H31C H 0.9671 0.9402 0.4055 0.038 Uiso 1 1 calc GR . . . .
C18 C 0.42835(18) 0.32712(17) 0.08777(15) 0.0263(4) Uani 1 1 d . . . . .
H18 H 0.3932 0.2981 0.0193 0.032 Uiso 1 1 calc R . . . .
C21 C 1.11041(17) 0.61342(16) 0.65044(13) 0.0213(4) Uani 1 1 d . . . . .
H21A H 1.1263 0.6757 0.7018 0.032 Uiso 1 1 calc GR . . . .
H21B H 1.1883 0.5967 0.6493 0.032 Uiso 1 1 calc GR . . . .
H21C H 1.0564 0.5474 0.6660 0.032 Uiso 1 1 calc GR . . . .
C11 C 0.69629(18) 0.43992(15) 0.67095(13) 0.0210(4) Uani 1 1 d . . . . .
H11A H 0.7800 0.4296 0.6925 0.032 Uiso 1 1 calc GR . . . .
H11B H 0.6381 0.3728 0.6800 0.032 Uiso 1 1 calc GR . . . .
H11C H 0.6911 0.5043 0.7113 0.032 Uiso 1 1 calc GR . . . .
C17 C 0.37072(18) 0.28722(17) 0.15951(16) 0.0289(5) Uani 1 1 d . . . . .
H17 H 0.2958 0.2308 0.1396 0.035 Uiso 1 1 calc R . . . .
C7 C 0.47161(18) 0.95099(17) 0.32114(15) 0.0254(4) Uani 1 1 d . . . . .
H7 H 0.3963 0.9117 0.2746 0.031 Uiso 1 1 calc R . . . .
C8 C 0.51694(19) 1.06393(17) 0.31690(15) 0.0287(4) Uani 1 1 d . . . . .
H8 H 0.4731 1.1021 0.2675 0.034 Uiso 1 1 calc R . . . .
C16 C 0.42122(17) 0.32884(15) 0.25963(15) 0.0221(4) Uani 1 1 d . . . . .
H16 H 0.3806 0.3011 0.3078 0.027 Uiso 1 1 calc R . . . .
C19 C 0.53761(17) 0.40967(15) 0.11713(14) 0.0210(4) Uani 1 1 d . . . . .
H19 H 0.5771 0.4382 0.0686 0.025 Uiso 1 1 calc R . . . .
C40 C 0.8077(2) 0.9877(2) 0.0302(2) 0.0460(6) Uani 1 1 d . . . . .
H40A H 0.7273 0.9424 -0.0099 0.069 Uiso 1 1 calc GR . . . .
H40B H 0.8630 0.9391 0.0533 0.069 Uiso 1 1 calc GR . . . .
H40C H 0.8426 1.0415 -0.0108 0.069 Uiso 1 1 calc GR . . . .
B1 B 0.83817(18) 0.64542(16) 0.58543(15) 0.0152(4) Uani 1 1 d . . . . .
H1 H 0.8747 0.6251 0.6538 0.018 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O2 2.2275(13) . ?
Zn1 N2 2.0413(15) . ?
Zn1 N6 2.0631(15) . ?
Zn1 O1 1.9284(12) . ?
Zn1 N4 2.1012(15) . ?
O2 N7 1.4354(18) . ?
O2 C31 1.421(2) . ?
N1 N2 1.3740(19) . ?
N1 C2 1.356(2) . ?
N1 B1 1.547(2) . ?
N2 C4 1.343(2) . ?
N9 N10 1.359(2) . ?
N9 C33 1.337(2) . ?
C4 C5 1.478(2) . ?
C4 C3 1.399(2) . ?
N10 H10 0.8800 . ?
N10 C39 1.361(2) . ?
N7 C32 1.300(2) . ?
C33 C34 1.429(2) . ?
C33 C32 1.479(2) . ?
N6 N5 1.3806(19) . ?
N6 C24 1.344(2) . ?
O3 H3A 0.8400 . ?
O3 C40 1.422(3) . ?
N3 N4 1.3783(19) . ?
N3 C12 1.354(2) . ?
N3 B1 1.551(2) . ?
O1 C32 1.303(2) . ?
C5 C6 1.394(3) . ?
C5 C10 1.395(3) . ?
C39 C34 1.407(2) . ?
C39 C38 1.409(3) . ?
N4 C14 1.341(2) . ?
C34 C35 1.410(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.388(3) . ?
C2 C3 1.382(3) . ?
C2 C1 1.498(2) . ?
C3 H3 0.9500 . ?
N5 C22 1.353(2) . ?
N5 B1 1.559(2) . ?
C10 H10A 0.9500 . ?
C10 C9 1.391(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.374(3) . ?
C13 H13 0.9500 . ?
C13 C12 1.376(2) . ?
C13 C14 1.405(2) . ?
C29 H29 0.9500 . ?
C29 C28 1.382(3) . ?
C29 C30 1.389(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.400(2) . ?
C23 C22 1.380(2) . ?
C25 C24 1.479(2) . ?
C25 C26 1.400(2) . ?
C25 C30 1.396(2) . ?
C12 C11 1.496(2) . ?
C26 H26 0.9500 . ?
C26 C27 1.388(3) . ?
C38 H38 0.9500 . ?
C38 C37 1.371(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.416(3) . ?
C9 H9 0.9500 . ?
C9 C8 1.387(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.386(3) . ?
C14 C15 1.473(2) . ?
C15 C20 1.398(2) . ?
C15 C16 1.397(2) . ?
C28 H28 0.9500 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C22 C21 1.498(2) . ?
C30 H30 0.9500 . ?
C20 H20 0.9500 . ?
C20 C19 1.386(2) . ?
C37 H37 0.9500 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C18 H18 0.9500 . ?
C18 C17 1.391(3) . ?
C18 C19 1.387(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C17 H17 0.9500 . ?
C17 C16 1.386(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.385(3) . ?
C8 H8 0.9500 . ?
C16 H16 0.9500 . ?
C19 H19 0.9500 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
B1 H1 1.0000 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Zn1 O2 92.62(6) . . ?
N2 Zn1 N6 96.14(6) . . ?
N2 Zn1 N4 93.87(6) . . ?
N6 Zn1 O2 88.22(5) . . ?
N6 Zn1 N4 85.50(6) . . ?
O1 Zn1 O2 74.87(5) . . ?
O1 Zn1 N2 120.67(6) . . ?
O1 Zn1 N6 139.54(6) . . ?
O1 Zn1 N4 106.41(5) . . ?
N4 Zn1 O2 171.41(5) . . ?
N7 O2 Zn1 111.95(9) . . ?
C31 O2 Zn1 138.40(11) . . ?
C31 O2 N7 109.65(12) . . ?
N2 N1 B1 118.91(13) . . ?
C2 N1 N2 109.84(14) . . ?
C2 N1 B1 131.06(14) . . ?
N1 N2 Zn1 113.48(10) . . ?
C4 N2 Zn1 134.82(12) . . ?
C4 N2 N1 106.96(14) . . ?
C33 N9 N10 105.91(14) . . ?
N2 C4 C5 120.80(15) . . ?
N2 C4 C3 109.38(15) . . ?
C3 C4 C5 129.82(16) . . ?
N9 N10 H10 123.9 . . ?
N9 N10 C39 112.17(14) . . ?
C39 N10 H10 123.9 . . ?
C32 N7 O2 107.93(13) . . ?
N9 C33 C34 110.95(15) . . ?
N9 C33 C32 122.14(15) . . ?
C34 C33 C32 126.89(15) . . ?
N5 N6 Zn1 112.66(10) . . ?
C24 N6 Zn1 140.41(12) . . ?
C24 N6 N5 106.86(13) . . ?
C40 O3 H3A 109.5 . . ?
N4 N3 B1 119.99(13) . . ?
C12 N3 N4 109.89(14) . . ?
C12 N3 B1 129.53(14) . . ?
C32 O1 Zn1 118.43(11) . . ?
C6 C5 C4 121.03(16) . . ?
C6 C5 C10 118.75(17) . . ?
C10 C5 C4 120.20(16) . . ?
N10 C39 C34 106.65(15) . . ?
N10 C39 C38 130.99(17) . . ?
C34 C39 C38 122.35(17) . . ?
N3 N4 Zn1 110.03(10) . . ?
C14 N4 Zn1 140.81(12) . . ?
C14 N4 N3 106.73(13) . . ?
C39 C34 C33 104.31(15) . . ?
C39 C34 C35 119.73(16) . . ?
C35 C34 C33 135.94(16) . . ?
C5 C6 H6 119.7 . . ?
C7 C6 C5 120.65(17) . . ?
C7 C6 H6 119.7 . . ?
N1 C2 C3 107.51(15) . . ?
N1 C2 C1 122.71(16) . . ?
C3 C2 C1 129.78(16) . . ?
C4 C3 H3 126.8 . . ?
C2 C3 C4 106.31(15) . . ?
C2 C3 H3 126.8 . . ?
N6 N5 B1 120.37(13) . . ?
C22 N5 N6 109.62(14) . . ?
C22 N5 B1 130.00(14) . . ?
C5 C10 H10A 119.8 . . ?
C9 C10 C5 120.34(18) . . ?
C9 C10 H10A 119.8 . . ?
C34 C35 H35 121.1 . . ?
C36 C35 C34 117.83(17) . . ?
C36 C35 H35 121.1 . . ?
C12 C13 H13 126.9 . . ?
C12 C13 C14 106.28(15) . . ?
C14 C13 H13 126.9 . . ?
C28 C29 H29 119.9 . . ?
C28 C29 C30 120.27(17) . . ?
C30 C29 H29 119.9 . . ?
N7 C32 C33 117.00(15) . . ?
N7 C32 O1 126.49(16) . . ?
O1 C32 C33 116.50(15) . . ?
C24 C23 H23 126.8 . . ?
C22 C23 H23 126.8 . . ?
C22 C23 C24 106.31(15) . . ?
C26 C25 C24 121.83(16) . . ?
C30 C25 C24 120.08(15) . . ?
C30 C25 C26 118.05(16) . . ?
N6 C24 C23 109.38(15) . . ?
N6 C24 C25 122.58(15) . . ?
C23 C24 C25 128.00(16) . . ?
N3 C12 C13 107.69(15) . . ?
N3 C12 C11 122.70(16) . . ?
C13 C12 C11 129.60(16) . . ?
C25 C26 H26 119.6 . . ?
C27 C26 C25 120.81(17) . . ?
C27 C26 H26 119.6 . . ?
C39 C38 H38 121.7 . . ?
C37 C38 C39 116.60(17) . . ?
C37 C38 H38 121.7 . . ?
C35 C36 H36 119.2 . . ?
C35 C36 C37 121.64(18) . . ?
C37 C36 H36 119.2 . . ?
C10 C9 H9 119.8 . . ?
C8 C9 C10 120.40(18) . . ?
C8 C9 H9 119.8 . . ?
C26 C27 H27 119.9 . . ?
C28 C27 C26 120.27(17) . . ?
C28 C27 H27 119.9 . . ?
N4 C14 C13 109.37(15) . . ?
N4 C14 C15 121.55(15) . . ?
C13 C14 C15 128.75(16) . . ?
C20 C15 C14 120.75(15) . . ?
C16 C15 C14 120.56(16) . . ?
C16 C15 C20 118.55(16) . . ?
C29 C28 C27 119.64(18) . . ?
C29 C28 H28 120.2 . . ?
C27 C28 H28 120.2 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N5 C22 C23 107.83(15) . . ?
N5 C22 C21 123.31(16) . . ?
C23 C22 C21 128.86(16) . . ?
C29 C30 C25 120.94(17) . . ?
C29 C30 H30 119.5 . . ?
C25 C30 H30 119.5 . . ?
C15 C20 H20 119.5 . . ?
C19 C20 C15 121.09(17) . . ?
C19 C20 H20 119.5 . . ?
C38 C37 C36 121.84(18) . . ?
C38 C37 H37 119.1 . . ?
C36 C37 H37 119.1 . . ?
O2 C31 H31A 109.5 . . ?
O2 C31 H31B 109.5 . . ?
O2 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C17 C18 H18 120.3 . . ?
C19 C18 H18 120.3 . . ?
C19 C18 C17 119.38(18) . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C18 C17 H17 119.6 . . ?
C16 C17 C18 120.81(18) . . ?
C16 C17 H17 119.6 . . ?
C6 C7 H7 119.8 . . ?
C8 C7 C6 120.34(18) . . ?
C8 C7 H7 119.8 . . ?
C9 C8 H8 120.2 . . ?
C7 C8 C9 119.50(18) . . ?
C7 C8 H8 120.2 . . ?
C15 C16 H16 119.9 . . ?
C17 C16 C15 120.17(18) . . ?
C17 C16 H16 119.9 . . ?
C20 C19 C18 119.99(18) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
O3 C40 H40A 109.5 . . ?
O3 C40 H40B 109.5 . . ?
O3 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N1 B1 N3 109.27(14) . . ?
N1 B1 N5 109.01(14) . . ?
N1 B1 H1 109.9 . . ?
N3 B1 N5 108.74(14) . . ?
N3 B1 H1 109.9 . . ?
N5 B1 H1 109.9 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: benzene/methanol/pentane'
####################################################################### 
# 
# 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_Tp_MePh_Zn_1c
_database_code_depnum_ccdc_archive 'CCDC 1999819'
loop_
_audit_author_name
_audit_author_address
'Benjamin Dick'
;University of California, San Diego
United States of America
;
_audit_update_record             
;
2020-04-28 deposited with the CCDC.	2020-06-17 downloaded from the CCDC.
;
_audit_creation_date             2020-01-28
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H33 B N12 Zn, H O0.5'
_chemical_formula_sum            'C38 H34 B N12 O0.50 Zn'
_chemical_formula_weight         742.95
_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        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   21.265(2)
_cell_length_b                   12.2666(12)
_cell_length_c                   26.802(3)
_cell_angle_alpha                90
_cell_angle_beta                 96.968(2)
_cell_angle_gamma                90
_cell_volume                     6939.8(12)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    5882
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.49
_cell_measurement_theta_min      2.31
_shelx_estimated_absorpt_T_max   0.928
_shelx_estimated_absorpt_T_min   0.751
_exptl_absorpt_coefficient_mu    0.758
_exptl_absorpt_correction_T_max  0.0932
_exptl_absorpt_correction_T_min  0.0600
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0687 before and 0.0582 after correction. The Ratio of minimum to maximum transmission is 0.6438. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3080
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0665
_diffrn_reflns_av_unetI/netI     0.0527
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            34629
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.680
_diffrn_reflns_theta_min         1.531
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker APEX CCD'
_diffrn_detector_area_resol_mean 8.0
_diffrn_detector_type            'CCD Area Detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker X8 APEX'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_source_type              fine-focus
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5064
_reflns_number_total             6569
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       'APEX2 v2013.6-2 (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2008)'
_refine_diff_density_max         0.312
_refine_diff_density_min         -0.409
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     480
_refine_ls_number_reflns         6569
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0629
_refine_ls_R_factor_gt           0.0413
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0253P)²+13.7819P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0827
_refine_ls_wR_factor_ref         0.0902
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Free rotating group:
 O1(H1D)
2.b Ternary CH refined with riding coordinates:
 B1(H1)
2.c Aromatic/amide H refined with riding coordinates:
 N12(H12), C27(H27), C26(H26), C3(H3), C34(H34), C6(H6), C28(H28), C23(H23),
 C29(H29), C10(H10), C30(H30), C9(H9), C13(H13), C35(H35), C7(H7), C8(H8),
 C16(H16), C20(H20), C37(H37), C17(H17), C36(H36), C19(H19), C18(H18)
2.d Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C1(H1A,H1B,H1C), C11(H11A,H11B,H11C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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 0.70249(2) 0.52107(2) 0.38968(2) 0.01886(9) Uani 1 1 d . . . . .
N7 N 0.63364(10) 0.62616(16) 0.36668(7) 0.0169(5) Uani 1 1 d . . . . .
N1 N 0.83661(10) 0.49190(17) 0.39233(8) 0.0201(5) Uani 1 1 d . . . . .
N2 N 0.78920(10) 0.55438(17) 0.36744(8) 0.0193(5) Uani 1 1 d . . . . .
N6 N 0.73360(10) 0.54717(16) 0.46643(8) 0.0196(5) Uani 1 1 d . . . . .
N4 N 0.71847(10) 0.35946(17) 0.40284(8) 0.0206(5) Uani 1 1 d . . . . .
N8 N 0.61898(11) 0.71743(18) 0.39097(8) 0.0248(5) Uani 1 1 d . . . . .
N5 N 0.79632(10) 0.51590(17) 0.47636(8) 0.0202(5) Uani 1 1 d . . . . .
N3 N 0.77718(10) 0.33979(17) 0.42938(8) 0.0215(5) Uani 1 1 d . . . . .
N10 N 0.57376(10) 0.72731(18) 0.31309(8) 0.0230(5) Uani 1 1 d . . . . .
N11 N 0.65802(10) 0.47502(19) 0.29700(8) 0.0254(5) Uani 1 1 d . . . . .
N9 N 0.58258(11) 0.77674(18) 0.35897(8) 0.0258(5) Uani 1 1 d . . . . .
N12 N 0.66666(11) 0.41770(18) 0.25516(9) 0.0279(6) Uani 1 1 d . . . . .
H12 H 0.689853 0.358237 0.255427 0.033 Uiso 1 1 calc R . . . .
C31 C 0.60675(12) 0.6356(2) 0.31936(10) 0.0205(6) Uani 1 1 d . . . . .
C27 C 0.54183(13) 0.6293(2) 0.49606(10) 0.0253(6) Uani 1 1 d . . . . .
H27 H 0.505460 0.596385 0.478094 0.030 Uiso 1 1 calc R . . . .
C5 C 0.77110(12) 0.6617(2) 0.28983(10) 0.0208(6) Uani 1 1 d . . . . .
C32 C 0.61962(12) 0.5566(2) 0.28165(10) 0.0205(6) Uani 1 1 d . . . . .
C21 C 0.88943(13) 0.5386(2) 0.54202(10) 0.0274(6) Uani 1 1 d . . . . .
H21A H 0.895863 0.460965 0.549671 0.041 Uiso 1 1 calc GR . . . .
H21B H 0.899476 0.581371 0.572829 0.041 Uiso 1 1 calc GR . . . .
H21C H 0.917215 0.560934 0.517244 0.041 Uiso 1 1 calc GR . . . .
C26 C 0.60195(13) 0.5948(2) 0.48793(10) 0.0221(6) Uani 1 1 d . . . . .
H26 H 0.606291 0.536777 0.465098 0.027 Uiso 1 1 calc R . . . .
C4 C 0.81035(12) 0.5900(2) 0.32522(10) 0.0197(6) Uani 1 1 d . . . . .
C33 C 0.60278(12) 0.5536(2) 0.22841(10) 0.0214(6) Uani 1 1 d . . . . .
C2 C 0.88641(12) 0.4883(2) 0.36552(10) 0.0227(6) Uani 1 1 d . . . . .
C14 C 0.68805(13) 0.2629(2) 0.39796(10) 0.0221(6) Uani 1 1 d . . . . .
C25 C 0.65597(13) 0.6438(2) 0.51276(9) 0.0202(6) Uani 1 1 d . . . . .
C3 C 0.87102(13) 0.5494(2) 0.32273(10) 0.0237(6) Uani 1 1 d . . . . .
H3 H 0.896728 0.561490 0.296643 0.028 Uiso 1 1 calc R . . . .
C24 C 0.72036(13) 0.6059(2) 0.50655(9) 0.0197(6) Uani 1 1 d . . . . .
C34 C 0.56710(13) 0.6196(2) 0.19286(10) 0.0260(6) Uani 1 1 d . . . . .
H34 H 0.544722 0.681254 0.202978 0.031 Uiso 1 1 calc R . . . .
C6 C 0.73688(12) 0.7477(2) 0.30712(11) 0.0236(6) Uani 1 1 d . . . . .
H6 H 0.739484 0.761681 0.342176 0.028 Uiso 1 1 calc R . . . .
C28 C 0.53479(14) 0.7117(2) 0.53034(11) 0.0289(7) Uani 1 1 d . . . . .
H28 H 0.493716 0.734546 0.536402 0.035 Uiso 1 1 calc R . . . .
C23 C 0.77537(12) 0.6142(2) 0.54117(10) 0.0220(6) Uani 1 1 d . . . . .
H23 H 0.779461 0.651760 0.572390 0.026 Uiso 1 1 calc R . . . .
C22 C 0.82203(13) 0.5576(2) 0.52117(10) 0.0211(6) Uani 1 1 d . . . . .
C15 C 0.62435(13) 0.2518(2) 0.37067(10) 0.0240(6) Uani 1 1 d . . . . .
C29 C 0.58812(14) 0.7603(2) 0.55569(11) 0.0293(7) Uani 1 1 d . . . . .
H29 H 0.583572 0.816516 0.579385 0.035 Uiso 1 1 calc R . . . .
C10 C 0.76748(13) 0.6433(2) 0.23831(10) 0.0266(6) Uani 1 1 d . . . . .
H10 H 0.791167 0.585685 0.225992 0.032 Uiso 1 1 calc R . . . .
C30 C 0.64801(14) 0.7276(2) 0.54669(10) 0.0238(6) Uani 1 1 d . . . . .
H30 H 0.684196 0.762692 0.563844 0.029 Uiso 1 1 calc R . . . .
C12 C 0.78292(13) 0.2327(2) 0.44091(10) 0.0239(6) Uani 1 1 d . . . . .
C38 C 0.63539(12) 0.4624(2) 0.21253(10) 0.0225(6) Uani 1 1 d . . . . .
C9 C 0.72942(14) 0.7087(3) 0.20487(11) 0.0336(7) Uani 1 1 d . . . . .
H9 H 0.726919 0.695499 0.169757 0.040 Uiso 1 1 calc R . . . .
C1 C 0.94611(13) 0.4260(3) 0.38240(12) 0.0329(7) Uani 1 1 d . . . . .
H1A H 0.967942 0.459649 0.412843 0.049 Uiso 1 1 calc GR . . . .
H1B H 0.973857 0.427286 0.355758 0.049 Uiso 1 1 calc GR . . . .
H1C H 0.935428 0.350308 0.389582 0.049 Uiso 1 1 calc GR . . . .
C13 C 0.72770(14) 0.1819(2) 0.42134(10) 0.0257(6) Uani 1 1 d . . . . .
H13 H 0.718281 0.106398 0.423297 0.031 Uiso 1 1 calc R . . . .
C35 C 0.56544(14) 0.5928(2) 0.14315(11) 0.0287(7) Uani 1 1 d . . . . .
H35 H 0.541050 0.635978 0.118507 0.034 Uiso 1 1 calc R . . . .
C7 C 0.69888(14) 0.8135(2) 0.27349(12) 0.0306(7) Uani 1 1 d . . . . .
H7 H 0.675653 0.872021 0.285525 0.037 Uiso 1 1 calc R . . . .
C8 C 0.69515(14) 0.7930(2) 0.22257(12) 0.0343(7) Uani 1 1 d . . . . .
H8 H 0.668880 0.837207 0.199558 0.041 Uiso 1 1 calc R . . . .
C16 C 0.58124(13) 0.3374(2) 0.36703(11) 0.0287(7) Uani 1 1 d . . . . .
H16 H 0.592203 0.403723 0.384227 0.034 Uiso 1 1 calc R . . . .
C20 C 0.60594(15) 0.1535(2) 0.34677(11) 0.0326(7) Uani 1 1 d . . . . .
H20 H 0.634242 0.093268 0.349494 0.039 Uiso 1 1 calc R . . . .
C37 C 0.63411(14) 0.4360(2) 0.16178(10) 0.0284(7) Uani 1 1 d . . . . .
H37 H 0.656416 0.374760 0.151204 0.034 Uiso 1 1 calc R . . . .
C17 C 0.52257(15) 0.3276(3) 0.33875(13) 0.0394(8) Uani 1 1 d . . . . .
H17 H 0.494124 0.387611 0.335730 0.047 Uiso 1 1 calc R . . . .
C36 C 0.59916(14) 0.5026(2) 0.12786(11) 0.0305(7) Uani 1 1 d . . . . .
H36 H 0.597683 0.487337 0.092990 0.037 Uiso 1 1 calc R . . . .
C11 C 0.84072(14) 0.1853(2) 0.46977(11) 0.0317(7) Uani 1 1 d . . . . .
H11A H 0.877320 0.198386 0.451617 0.048 Uiso 1 1 calc GR . . . .
H11B H 0.834893 0.106661 0.473731 0.048 Uiso 1 1 calc GR . . . .
H11C H 0.847984 0.219676 0.502981 0.048 Uiso 1 1 calc GR . . . .
C19 C 0.54660(16) 0.1431(3) 0.31907(12) 0.0406(8) Uani 1 1 d . . . . .
H19 H 0.534327 0.076112 0.302995 0.049 Uiso 1 1 calc R . . . .
C18 C 0.50561(16) 0.2308(3) 0.31506(13) 0.0441(9) Uani 1 1 d . . . . .
H18 H 0.465278 0.224106 0.295746 0.053 Uiso 1 1 calc R . . . .
B1 B 0.82481(15) 0.4342(2) 0.44163(11) 0.0215(7) Uani 1 1 d . . . . .
H1 H 0.865648 0.404807 0.458877 0.026 Uiso 1 1 calc R . . . .
O1 O 1.000000 0.3944(3) 0.250000 0.0522(10) Uani 1 2 d S T P . .
H1D H 1.028774 0.354073 0.266909 0.078 Uiso 1 1 d G . . . .


_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 N7 1.991(2) . ?
Zn1 N2 2.047(2) . ?
Zn1 N6 2.108(2) . ?
Zn1 N4 2.035(2) . ?
N7 N8 1.351(3) . ?
N7 C31 1.332(3) . ?
N1 N2 1.373(3) . ?
N1 C2 1.351(3) . ?
N1 B1 1.546(4) . ?
N2 C4 1.341(3) . ?
N6 N5 1.382(3) . ?
N6 C24 1.352(3) . ?
N4 N3 1.381(3) . ?
N4 C14 1.348(3) . ?
N8 N9 1.305(3) . ?
N5 C22 1.357(3) . ?
N5 B1 1.541(4) . ?
N3 C12 1.352(3) . ?
N3 B1 1.547(4) . ?
N10 N9 1.363(3) . ?
N10 C31 1.326(3) . ?
N11 N12 1.355(3) . ?
N11 C32 1.326(3) . ?
N12 H12 0.8800 . ?
N12 C38 1.366(3) . ?
C31 C32 1.450(4) . ?
C27 H27 0.9500 . ?
C27 C26 1.389(4) . ?
C27 C28 1.386(4) . ?
C5 C4 1.476(4) . ?
C5 C6 1.392(4) . ?
C5 C10 1.392(4) . ?
C32 C33 1.429(4) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C21 C22 1.492(4) . ?
C26 H26 0.9500 . ?
C26 C25 1.393(4) . ?
C4 C3 1.392(4) . ?
C33 C34 1.402(4) . ?
C33 C38 1.408(4) . ?
C2 C3 1.376(4) . ?
C2 C1 1.504(4) . ?
C14 C15 1.466(4) . ?
C14 C13 1.401(4) . ?
C25 C24 1.475(4) . ?
C25 C30 1.397(4) . ?
C3 H3 0.9500 . ?
C24 C23 1.406(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.369(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.392(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.385(4) . ?
C23 H23 0.9500 . ?
C23 C22 1.372(4) . ?
C15 C16 1.389(4) . ?
C15 C20 1.399(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.384(4) . ?
C10 H10 0.9500 . ?
C10 C9 1.388(4) . ?
C30 H30 0.9500 . ?
C12 C13 1.376(4) . ?
C12 C11 1.489(4) . ?
C38 C37 1.395(4) . ?
C9 H9 0.9500 . ?
C9 C8 1.382(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C13 H13 0.9500 . ?
C35 H35 0.9500 . ?
C35 C36 1.406(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.381(4) . ?
C8 H8 0.9500 . ?
C16 H16 0.9500 . ?
C16 C17 1.384(4) . ?
C20 H20 0.9500 . ?
C20 C19 1.390(4) . ?
C37 H37 0.9500 . ?
C37 C36 1.372(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.374(4) . ?
C36 H36 0.9500 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C19 H19 0.9500 . ?
C19 C18 1.380(5) . ?
C18 H18 0.9500 . ?
B1 H1 1.0000 . ?
O1 H1D 0.87(4) 2_755 ?
O1 H1D 0.8704 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N7 Zn1 N2 115.79(8) . . ?
N7 Zn1 N6 109.62(8) . . ?
N7 Zn1 N4 141.75(9) . . ?
N2 Zn1 N6 93.82(8) . . ?
N4 Zn1 N2 96.17(8) . . ?
N4 Zn1 N6 87.29(8) . . ?
N8 N7 Zn1 126.26(16) . . ?
C31 N7 Zn1 124.45(17) . . ?
C31 N7 N8 106.8(2) . . ?
N2 N1 B1 119.0(2) . . ?
C2 N1 N2 109.7(2) . . ?
C2 N1 B1 131.2(2) . . ?
N1 N2 Zn1 112.42(15) . . ?
C4 N2 Zn1 135.82(17) . . ?
C4 N2 N1 106.9(2) . . ?
N5 N6 Zn1 109.09(15) . . ?
C24 N6 Zn1 141.85(18) . . ?
C24 N6 N5 106.5(2) . . ?
N3 N4 Zn1 112.39(15) . . ?
C14 N4 Zn1 140.44(19) . . ?
C14 N4 N3 106.8(2) . . ?
N9 N8 N7 107.4(2) . . ?
N6 N5 B1 120.3(2) . . ?
C22 N5 N6 110.0(2) . . ?
C22 N5 B1 129.3(2) . . ?
N4 N3 B1 120.4(2) . . ?
C12 N3 N4 109.8(2) . . ?
C12 N3 B1 129.8(2) . . ?
C31 N10 N9 104.5(2) . . ?
C32 N11 N12 106.0(2) . . ?
N8 N9 N10 110.5(2) . . ?
N11 N12 H12 123.7 . . ?
N11 N12 C38 112.5(2) . . ?
C38 N12 H12 123.7 . . ?
N7 C31 C32 120.7(2) . . ?
N10 C31 N7 110.7(2) . . ?
N10 C31 C32 128.3(2) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
C28 C27 C26 120.1(3) . . ?
C6 C5 C4 121.0(2) . . ?
C10 C5 C4 120.0(2) . . ?
C10 C5 C6 119.0(3) . . ?
N11 C32 C31 116.7(2) . . ?
N11 C32 C33 111.1(2) . . ?
C33 C32 C31 131.9(2) . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
C27 C26 H26 119.5 . . ?
C27 C26 C25 121.0(2) . . ?
C25 C26 H26 119.5 . . ?
N2 C4 C5 121.0(2) . . ?
N2 C4 C3 109.4(2) . . ?
C3 C4 C5 129.6(2) . . ?
C34 C33 C32 135.5(3) . . ?
C34 C33 C38 119.9(2) . . ?
C38 C33 C32 104.5(2) . . ?
N1 C2 C3 107.6(2) . . ?
N1 C2 C1 123.0(2) . . ?
C3 C2 C1 129.4(3) . . ?
N4 C14 C15 122.2(2) . . ?
N4 C14 C13 108.9(2) . . ?
C13 C14 C15 128.8(2) . . ?
C26 C25 C24 122.2(2) . . ?
C26 C25 C30 118.1(2) . . ?
C30 C25 C24 119.6(2) . . ?
C4 C3 H3 126.8 . . ?
C2 C3 C4 106.4(2) . . ?
C2 C3 H3 126.8 . . ?
N6 C24 C25 122.9(2) . . ?
N6 C24 C23 109.1(2) . . ?
C23 C24 C25 127.8(2) . . ?
C33 C34 H34 121.0 . . ?
C35 C34 C33 118.1(3) . . ?
C35 C34 H34 121.0 . . ?
C5 C6 H6 119.7 . . ?
C7 C6 C5 120.6(3) . . ?
C7 C6 H6 119.7 . . ?
C27 C28 H28 120.3 . . ?
C29 C28 C27 119.5(3) . . ?
C29 C28 H28 120.3 . . ?
C24 C23 H23 126.6 . . ?
C22 C23 C24 106.8(2) . . ?
C22 C23 H23 126.6 . . ?
N5 C22 C21 122.5(2) . . ?
N5 C22 C23 107.7(2) . . ?
C23 C22 C21 129.8(2) . . ?
C16 C15 C14 121.8(2) . . ?
C16 C15 C20 118.3(3) . . ?
C20 C15 C14 119.9(3) . . ?
C28 C29 H29 119.8 . . ?
C30 C29 C28 120.4(3) . . ?
C30 C29 H29 119.8 . . ?
C5 C10 H10 119.9 . . ?
C9 C10 C5 120.3(3) . . ?
C9 C10 H10 119.9 . . ?
C25 C30 H30 119.5 . . ?
C29 C30 C25 120.9(3) . . ?
C29 C30 H30 119.5 . . ?
N3 C12 C13 107.7(2) . . ?
N3 C12 C11 123.0(3) . . ?
C13 C12 C11 129.3(3) . . ?
N12 C38 C33 105.9(2) . . ?
N12 C38 C37 132.2(3) . . ?
C37 C38 C33 121.8(2) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 C10 120.1(3) . . ?
C8 C9 H9 120.0 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C14 C13 H13 126.6 . . ?
C12 C13 C14 106.8(2) . . ?
C12 C13 H13 126.6 . . ?
C34 C35 H35 119.4 . . ?
C34 C35 C36 121.3(3) . . ?
C36 C35 H35 119.4 . . ?
C6 C7 H7 120.2 . . ?
C8 C7 C6 119.6(3) . . ?
C8 C7 H7 120.2 . . ?
C9 C8 H8 119.8 . . ?
C7 C8 C9 120.4(3) . . ?
C7 C8 H8 119.8 . . ?
C15 C16 H16 119.5 . . ?
C17 C16 C15 121.1(3) . . ?
C17 C16 H16 119.5 . . ?
C15 C20 H20 119.7 . . ?
C19 C20 C15 120.6(3) . . ?
C19 C20 H20 119.7 . . ?
C38 C37 H37 121.6 . . ?
C36 C37 C38 116.9(3) . . ?
C36 C37 H37 121.6 . . ?
C16 C17 H17 120.1 . . ?
C18 C17 C16 119.8(3) . . ?
C18 C17 H17 120.1 . . ?
C35 C36 H36 119.0 . . ?
C37 C36 C35 122.0(3) . . ?
C37 C36 H36 119.0 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C20 C19 H19 120.2 . . ?
C18 C19 C20 119.6(3) . . ?
C18 C19 H19 120.2 . . ?
C17 C18 C19 120.6(3) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 H18 119.7 . . ?
N1 B1 N3 109.3(2) . . ?
N1 B1 H1 109.8 . . ?
N5 B1 N1 109.6(2) . . ?
N5 B1 N3 108.6(2) . . ?
N5 B1 H1 109.8 . . ?
N3 B1 H1 109.8 . . ?
H1D O1 H1D 110.7 . 2_755 ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: benzene/methanol/pentane'
####################################################################### 
# 
# 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_Tp_MePh_Zn_1b
_database_code_depnum_ccdc_archive 'CCDC 1999817'
loop_
_audit_author_name
_audit_author_address
'Benjamin Dick'
;University of California, San Diego
United States of America
;
_audit_update_record             
;
2020-04-28 deposited with the CCDC.	2020-06-17 downloaded from the CCDC.
;
_audit_creation_date             2020-01-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H34 B N9 O2 Zn, C H4 O'
_chemical_formula_sum            'C39 H38 B N9 O3 Zn'
_chemical_formula_weight         756.96
_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      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                   11.5454(6)
_cell_length_b                   12.4466(6)
_cell_length_c                   13.3968(7)
_cell_angle_alpha                87.8610(10)
_cell_angle_beta                 72.8450(10)
_cell_angle_gamma                88.9960(10)
_cell_volume                     1838.16(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5126
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.343
_cell_measurement_theta_min      2.245
_shelx_estimated_absorpt_T_max   0.965
_shelx_estimated_absorpt_T_min   0.965
_exptl_absorpt_coefficient_mu    0.719
_exptl_absorpt_correction_T_max  0.490139
_exptl_absorpt_correction_T_min  0.446335
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.

Final HKLF 4 output contains 35713 reflections, Rint = 0.0475
 (20004 with I > 3sig(I), Rint = 0.0379)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             788
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0270
_diffrn_reflns_av_unetI/netI     0.0452
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11609
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.365
_diffrn_reflns_theta_min         1.592
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker APEX-II CCD'
_diffrn_detector_area_resol_mean 8.258
_diffrn_detector_type            'CCD Area Detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker APEX II Ultra'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Double Bounce Multilayer Mirrors'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Micro Focus Rotating Anode'
_diffrn_source_type              'Bruker TXS'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5463
_reflns_number_total             6726
_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 V8.38A (?, 2016)'
_computing_data_collection       'APEX3 v2017.3-0 (Bruker, 2017)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.530
_refine_diff_density_min         -0.321
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     483
_refine_ls_number_reflns         6726
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0455
_refine_ls_R_factor_gt           0.0335
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0313P)²+0.4328P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0711
_refine_ls_wR_factor_ref         0.0749
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 B1(H1)
2.b Aromatic/amide H refined with riding coordinates:
 N7(H7), N9(H9), C3(H3), C10(H10), C23(H23), C18(H18), C16(H16), C17(H17),
 C19(H19), C13(H13), C34(H34), C20(H20), C30(H30), C26(H26), C35(H35), C28(H28),
  C27(H27), C37(H37), C6(H6), C29(H29), C9(H9A), C36(H36), C7(H7A), C8(H8)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C39(H39A,H39B,H39C), C21(H21A,H21B,H21C), C11(H11A,H11B,H11C)
2.d Idealised tetrahedral OH refined as rotating group:
 O3(H3A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.69803(2) 0.32572(2) 0.24758(2) 0.01287(8) Uani 1 1 d . . . . .
O1 O 0.71652(12) 0.29302(11) 0.39616(11) 0.0159(3) Uani 1 1 d . . . . .
O2 O 0.64933(13) 0.17111(11) 0.26584(10) 0.0165(3) Uani 1 1 d . . . . .
O3 O 0.43863(13) 0.12680(11) 0.22285(12) 0.0205(3) Uani 1 1 d . . . . .
H3A H 0.5064 0.1351 0.2328 0.031 Uiso 1 1 calc GR . . . .
N5 N 0.83321(14) 0.51258(13) 0.14112(13) 0.0122(4) Uani 1 1 d . . . . .
N3 N 0.60572(14) 0.53649(13) 0.21449(13) 0.0130(4) Uani 1 1 d . . . . .
N6 N 0.84791(15) 0.42436(13) 0.20069(13) 0.0134(4) Uani 1 1 d . . . . .
N4 N 0.56894(14) 0.44655(13) 0.27852(13) 0.0122(4) Uani 1 1 d . . . . .
N2 N 0.70978(14) 0.33025(13) 0.08397(13) 0.0132(4) Uani 1 1 d . . . . .
N1 N 0.69481(14) 0.43363(13) 0.04972(13) 0.0132(4) Uani 1 1 d . . . . .
N7 N 0.65762(15) 0.13204(14) 0.36103(13) 0.0170(4) Uani 1 1 d . . . . .
H7 H 0.6405 0.0644 0.3803 0.020 Uiso 1 1 calc R . . . .
N8 N 0.64919(16) 0.05893(14) 0.56450(14) 0.0193(4) Uani 1 1 d . . . . .
N9 N 0.68877(16) 0.03567(14) 0.64835(13) 0.0192(4) Uani 1 1 d . . . . .
H9 H 0.6656 -0.0209 0.6905 0.023 Uiso 1 1 calc R . . . .
C2 C 0.67325(17) 0.43255(16) -0.04452(15) 0.0134(4) Uani 1 1 d . . . . .
C31 C 0.69139(17) 0.19649(16) 0.42324(16) 0.0141(4) Uani 1 1 d . . . . .
C25 C 1.00759(17) 0.34761(17) 0.27086(15) 0.0146(5) Uani 1 1 d . . . . .
C14 C 0.47270(17) 0.47714(16) 0.35778(16) 0.0130(4) Uani 1 1 d . . . . .
C4 C 0.70039(17) 0.26577(16) 0.00891(15) 0.0131(4) Uani 1 1 d . . . . .
C32 C 0.70417(18) 0.14992(16) 0.52194(16) 0.0155(5) Uani 1 1 d . . . . .
C15 C 0.40519(17) 0.40287(16) 0.44251(16) 0.0140(4) Uani 1 1 d . . . . .
C12 C 0.53425(17) 0.62149(16) 0.25404(16) 0.0141(4) Uani 1 1 d . . . . .
C33 C 0.78046(18) 0.18798(16) 0.57931(16) 0.0142(4) Uani 1 1 d . . . . .
C3 C 0.67722(17) 0.32713(17) -0.07293(16) 0.0151(5) Uani 1 1 d . . . . .
H3 H 0.6664 0.3012 -0.1354 0.018 Uiso 1 1 calc R . . . .
C24 C 0.95851(17) 0.43168(16) 0.21425(15) 0.0131(4) Uani 1 1 d . . . . .
C5 C 0.71843(18) 0.14833(16) 0.01374(16) 0.0149(5) Uani 1 1 d . . . . .
C38 C 0.76896(18) 0.11022(16) 0.65994(16) 0.0154(5) Uani 1 1 d . . . . .
C10 C 0.64901(19) 0.08196(17) -0.02625(17) 0.0203(5) Uani 1 1 d . . . . .
H10 H 0.5875 0.1126 -0.0526 0.024 Uiso 1 1 calc R . . . .
C22 C 0.93382(18) 0.57446(16) 0.11822(15) 0.0141(4) Uani 1 1 d . . . . .
C23 C 1.01405(18) 0.52577(16) 0.16415(16) 0.0155(5) Uani 1 1 d . . . . .
H23 H 1.0918 0.5512 0.1622 0.019 Uiso 1 1 calc R . . . .
C18 C 0.26915(19) 0.26661(18) 0.60382(16) 0.0197(5) Uani 1 1 d . . . . .
H18 H 0.2228 0.2205 0.6586 0.024 Uiso 1 1 calc R . . . .
C16 C 0.42049(17) 0.29206(17) 0.43826(16) 0.0149(5) Uani 1 1 d . . . . .
H16 H 0.4779 0.2623 0.3795 0.018 Uiso 1 1 calc R . . . .
C17 C 0.35373(18) 0.22387(18) 0.51807(16) 0.0181(5) Uani 1 1 d . . . . .
H17 H 0.3659 0.1483 0.5139 0.022 Uiso 1 1 calc R . . . .
C19 C 0.25262(18) 0.37659(18) 0.60918(16) 0.0190(5) Uani 1 1 d . . . . .
H19 H 0.1945 0.4058 0.6679 0.023 Uiso 1 1 calc R . . . .
C1 C 0.65170(19) 0.53248(17) -0.10191(17) 0.0184(5) Uani 1 1 d . . . . .
H1A H 0.5811 0.5710 -0.0585 0.028 Uiso 1 1 calc GR . . . .
H1B H 0.6367 0.5134 -0.1673 0.028 Uiso 1 1 calc GR . . . .
H1C H 0.7232 0.5786 -0.1176 0.028 Uiso 1 1 calc GR . . . .
C13 C 0.44879(18) 0.58605(17) 0.34413(17) 0.0168(5) Uani 1 1 d . . . . .
H13 H 0.3859 0.6277 0.3883 0.020 Uiso 1 1 calc R . . . .
C34 C 0.85817(18) 0.27587(17) 0.57057(16) 0.0178(5) Uani 1 1 d . . . . .
H34 H 0.8669 0.3294 0.5165 0.021 Uiso 1 1 calc R . . . .
C20 C 0.31963(18) 0.44505(18) 0.53002(16) 0.0165(5) Uani 1 1 d . . . . .
H20 H 0.3076 0.5206 0.5350 0.020 Uiso 1 1 calc R . . . .
C30 C 1.08367(17) 0.37596(18) 0.32931(16) 0.0179(5) Uani 1 1 d . . . . .
H30 H 1.1033 0.4494 0.3321 0.021 Uiso 1 1 calc R . . . .
C39 C 0.40106(19) 0.22512(17) 0.18453(17) 0.0194(5) Uani 1 1 d . . . . .
H39A H 0.4499 0.2387 0.1119 0.029 Uiso 1 1 calc GR . . . .
H39B H 0.4120 0.2840 0.2274 0.029 Uiso 1 1 calc GR . . . .
H39C H 0.3154 0.2206 0.1878 0.029 Uiso 1 1 calc GR . . . .
C26 C 0.98145(19) 0.23903(17) 0.26709(17) 0.0188(5) Uani 1 1 d . . . . .
H26 H 0.9305 0.2181 0.2271 0.023 Uiso 1 1 calc R . . . .
C21 C 0.94729(19) 0.67720(17) 0.05450(17) 0.0198(5) Uani 1 1 d . . . . .
H21A H 0.9314 0.6642 -0.0120 0.030 Uiso 1 1 calc GR . . . .
H21B H 1.0300 0.7042 0.0408 0.030 Uiso 1 1 calc GR . . . .
H21C H 0.8893 0.7306 0.0929 0.030 Uiso 1 1 calc GR . . . .
C35 C 0.92074(19) 0.28194(19) 0.64225(17) 0.0227(5) Uani 1 1 d . . . . .
H35 H 0.9730 0.3411 0.6382 0.027 Uiso 1 1 calc R . . . .
C28 C 1.10314(19) 0.19130(19) 0.38007(17) 0.0256(6) Uani 1 1 d . . . . .
H28 H 1.1346 0.1383 0.4181 0.031 Uiso 1 1 calc R . . . .
C27 C 1.0291(2) 0.16138(18) 0.32114(18) 0.0238(5) Uani 1 1 d . . . . .
H27 H 1.0111 0.0877 0.3178 0.029 Uiso 1 1 calc R . . . .
C37 C 0.83455(19) 0.11529(18) 0.73255(17) 0.0207(5) Uani 1 1 d . . . . .
H37 H 0.8276 0.0615 0.7861 0.025 Uiso 1 1 calc R . . . .
C11 C 0.5532(2) 0.73207(17) 0.20463(18) 0.0215(5) Uani 1 1 d . . . . .
H11A H 0.6321 0.7589 0.2057 0.032 Uiso 1 1 calc GR . . . .
H11B H 0.4889 0.7801 0.2437 0.032 Uiso 1 1 calc GR . . . .
H11C H 0.5510 0.7297 0.1322 0.032 Uiso 1 1 calc GR . . . .
C6 C 0.80811(19) 0.10154(17) 0.05162(17) 0.0200(5) Uani 1 1 d . . . . .
H6 H 0.8565 0.1456 0.0795 0.024 Uiso 1 1 calc R . . . .
C29 C 1.13092(19) 0.29834(19) 0.38336(17) 0.0229(5) Uani 1 1 d . . . . .
H29 H 1.1826 0.3188 0.4228 0.028 Uiso 1 1 calc R . . . .
C9 C 0.6676(2) -0.02801(18) -0.02848(18) 0.0251(5) Uani 1 1 d . . . . .
H9A H 0.6187 -0.0722 -0.0557 0.030 Uiso 1 1 calc R . . . .
C36 C 0.9095(2) 0.20232(19) 0.72211(17) 0.0238(5) Uani 1 1 d . . . . .
H36 H 0.9551 0.2090 0.7701 0.029 Uiso 1 1 calc R . . . .
C7 C 0.8276(2) -0.00822(18) 0.04910(18) 0.0266(5) Uani 1 1 d . . . . .
H7A H 0.8894 -0.0391 0.0750 0.032 Uiso 1 1 calc R . . . .
C8 C 0.7571(2) -0.07364(19) 0.00880(19) 0.0282(6) Uani 1 1 d . . . . .
H8 H 0.7705 -0.1492 0.0069 0.034 Uiso 1 1 calc R . . . .
B1 B 0.7131(2) 0.53007(19) 0.11318(18) 0.0134(5) Uani 1 1 d . . . . .
H1 H 0.7174 0.5982 0.0703 0.016 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 2.0882(14) . ?
Zn1 O2 2.0002(14) . ?
Zn1 N6 2.0669(16) . ?
Zn1 N4 2.0635(16) . ?
Zn1 N2 2.1544(17) . ?
O1 C31 1.256(2) . ?
O2 N7 1.377(2) . ?
O3 H3A 0.8400 . ?
O3 C39 1.419(2) . ?
N5 N6 1.371(2) . ?
N5 C22 1.357(2) . ?
N5 B1 1.550(3) . ?
N3 N4 1.378(2) . ?
N3 C12 1.354(3) . ?
N3 B1 1.548(3) . ?
N6 C24 1.347(2) . ?
N4 C14 1.351(2) . ?
N2 N1 1.375(2) . ?
N2 C4 1.340(3) . ?
N1 C2 1.357(3) . ?
N1 B1 1.549(3) . ?
N7 H7 0.8800 . ?
N7 C31 1.320(3) . ?
N8 N9 1.352(2) . ?
N8 C32 1.332(3) . ?
N9 H9 0.8800 . ?
N9 C38 1.367(3) . ?
C2 C3 1.376(3) . ?
C2 C1 1.494(3) . ?
C31 C32 1.470(3) . ?
C25 C24 1.471(3) . ?
C25 C30 1.395(3) . ?
C25 C26 1.396(3) . ?
C14 C15 1.475(3) . ?
C14 C13 1.395(3) . ?
C4 C3 1.400(3) . ?
C4 C5 1.475(3) . ?
C32 C33 1.425(3) . ?
C15 C16 1.389(3) . ?
C15 C20 1.404(3) . ?
C12 C13 1.378(3) . ?
C12 C11 1.496(3) . ?
C33 C38 1.401(3) . ?
C33 C34 1.407(3) . ?
C3 H3 0.9500 . ?
C24 C23 1.395(3) . ?
C5 C10 1.386(3) . ?
C5 C6 1.391(3) . ?
C38 C37 1.402(3) . ?
C10 H10 0.9500 . ?
C10 C9 1.382(3) . ?
C22 C23 1.376(3) . ?
C22 C21 1.495(3) . ?
C23 H23 0.9500 . ?
C18 H18 0.9500 . ?
C18 C17 1.386(3) . ?
C18 C19 1.380(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.388(3) . ?
C17 H17 0.9500 . ?
C19 H19 0.9500 . ?
C19 C20 1.386(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C13 H13 0.9500 . ?
C34 H34 0.9500 . ?
C34 C35 1.366(3) . ?
C20 H20 0.9500 . ?
C30 H30 0.9500 . ?
C30 C29 1.385(3) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C26 H26 0.9500 . ?
C26 C27 1.388(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C35 H35 0.9500 . ?
C35 C36 1.410(3) . ?
C28 H28 0.9500 . ?
C28 C27 1.387(3) . ?
C28 C29 1.381(3) . ?
C27 H27 0.9500 . ?
C37 H37 0.9500 . ?
C37 C36 1.376(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C6 H6 0.9500 . ?
C6 C7 1.381(3) . ?
C29 H29 0.9500 . ?
C9 H9A 0.9500 . ?
C9 C8 1.380(3) . ?
C36 H36 0.9500 . ?
C7 H7A 0.9500 . ?
C7 C8 1.390(3) . ?
C8 H8 0.9500 . ?
B1 H1 1.0000 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 N2 166.72(6) . . ?
O2 Zn1 O1 80.55(5) . . ?
O2 Zn1 N6 142.37(6) . . ?
O2 Zn1 N4 120.77(6) . . ?
O2 Zn1 N2 92.59(6) . . ?
N6 Zn1 O1 94.13(6) . . ?
N6 Zn1 N2 84.33(6) . . ?
N4 Zn1 O1 101.14(6) . . ?
N4 Zn1 N6 96.84(6) . . ?
N4 Zn1 N2 92.14(6) . . ?
C31 O1 Zn1 110.18(13) . . ?
N7 O2 Zn1 108.96(11) . . ?
C39 O3 H3A 109.5 . . ?
N6 N5 B1 120.22(15) . . ?
C22 N5 N6 109.47(16) . . ?
C22 N5 B1 130.28(17) . . ?
N4 N3 B1 120.63(15) . . ?
C12 N3 N4 109.87(16) . . ?
C12 N3 B1 129.49(17) . . ?
N5 N6 Zn1 113.88(12) . . ?
C24 N6 Zn1 138.97(14) . . ?
C24 N6 N5 107.08(16) . . ?
N3 N4 Zn1 112.22(11) . . ?
C14 N4 Zn1 138.61(13) . . ?
C14 N4 N3 106.51(15) . . ?
N1 N2 Zn1 110.65(12) . . ?
C4 N2 Zn1 140.77(14) . . ?
C4 N2 N1 106.44(16) . . ?
N2 N1 B1 120.08(16) . . ?
C2 N1 N2 109.96(16) . . ?
C2 N1 B1 129.77(17) . . ?
O2 N7 H7 120.1 . . ?
C31 N7 O2 119.72(17) . . ?
C31 N7 H7 120.1 . . ?
C32 N8 N9 105.63(17) . . ?
N8 N9 H9 123.9 . . ?
N8 N9 C38 112.14(17) . . ?
C38 N9 H9 123.9 . . ?
N1 C2 C3 107.62(17) . . ?
N1 C2 C1 122.91(18) . . ?
C3 C2 C1 129.47(19) . . ?
O1 C31 N7 120.56(19) . . ?
O1 C31 C32 121.65(19) . . ?
N7 C31 C32 117.72(18) . . ?
C30 C25 C24 119.69(19) . . ?
C30 C25 C26 118.43(19) . . ?
C26 C25 C24 121.88(19) . . ?
N4 C14 C15 123.34(18) . . ?
N4 C14 C13 109.36(17) . . ?
C13 C14 C15 127.28(18) . . ?
N2 C4 C3 109.93(18) . . ?
N2 C4 C5 122.95(18) . . ?
C3 C4 C5 127.06(19) . . ?
N8 C32 C31 121.71(19) . . ?
N8 C32 C33 111.58(18) . . ?
C33 C32 C31 126.54(18) . . ?
C16 C15 C14 122.63(19) . . ?
C16 C15 C20 118.28(19) . . ?
C20 C15 C14 119.07(18) . . ?
N3 C12 C13 107.66(18) . . ?
N3 C12 C11 123.07(18) . . ?
C13 C12 C11 129.26(19) . . ?
C38 C33 C32 103.93(18) . . ?
C38 C33 C34 119.93(19) . . ?
C34 C33 C32 136.11(19) . . ?
C2 C3 C4 106.04(18) . . ?
C2 C3 H3 127.0 . . ?
C4 C3 H3 127.0 . . ?
N6 C24 C25 122.17(18) . . ?
N6 C24 C23 109.20(18) . . ?
C23 C24 C25 128.60(18) . . ?
C10 C5 C4 119.37(19) . . ?
C10 C5 C6 118.3(2) . . ?
C6 C5 C4 122.19(19) . . ?
N9 C38 C33 106.70(18) . . ?
N9 C38 C37 131.06(19) . . ?
C33 C38 C37 122.21(19) . . ?
C5 C10 H10 119.4 . . ?
C9 C10 C5 121.2(2) . . ?
C9 C10 H10 119.4 . . ?
N5 C22 C23 107.85(18) . . ?
N5 C22 C21 123.18(18) . . ?
C23 C22 C21 128.97(18) . . ?
C24 C23 H23 126.8 . . ?
C22 C23 C24 106.39(18) . . ?
C22 C23 H23 126.8 . . ?
C17 C18 H18 120.2 . . ?
C19 C18 H18 120.2 . . ?
C19 C18 C17 119.64(19) . . ?
C15 C16 H16 119.3 . . ?
C17 C16 C15 121.4(2) . . ?
C17 C16 H16 119.3 . . ?
C18 C17 C16 119.7(2) . . ?
C18 C17 H17 120.2 . . ?
C16 C17 H17 120.2 . . ?
C18 C19 H19 119.6 . . ?
C18 C19 C20 120.9(2) . . ?
C20 C19 H19 119.6 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C14 C13 H13 126.7 . . ?
C12 C13 C14 106.59(18) . . ?
C12 C13 H13 126.7 . . ?
C33 C34 H34 121.0 . . ?
C35 C34 C33 118.0(2) . . ?
C35 C34 H34 121.0 . . ?
C15 C20 H20 120.0 . . ?
C19 C20 C15 120.1(2) . . ?
C19 C20 H20 120.0 . . ?
C25 C30 H30 119.6 . . ?
C29 C30 C25 120.8(2) . . ?
C29 C30 H30 119.6 . . ?
O3 C39 H39A 109.5 . . ?
O3 C39 H39B 109.5 . . ?
O3 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C25 C26 H26 119.7 . . ?
C27 C26 C25 120.7(2) . . ?
C27 C26 H26 119.7 . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C34 C35 H35 119.3 . . ?
C34 C35 C36 121.5(2) . . ?
C36 C35 H35 119.3 . . ?
C27 C28 H28 120.1 . . ?
C29 C28 H28 120.1 . . ?
C29 C28 C27 119.8(2) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 C26 120.1(2) . . ?
C28 C27 H27 120.0 . . ?
C38 C37 H37 121.8 . . ?
C36 C37 C38 116.5(2) . . ?
C36 C37 H37 121.8 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C5 C6 H6 119.6 . . ?
C7 C6 C5 120.8(2) . . ?
C7 C6 H6 119.6 . . ?
C30 C29 H29 119.9 . . ?
C28 C29 C30 120.2(2) . . ?
C28 C29 H29 119.9 . . ?
C10 C9 H9A 120.0 . . ?
C8 C9 C10 120.1(2) . . ?
C8 C9 H9A 120.0 . . ?
C35 C36 H36 119.0 . . ?
C37 C36 C35 121.9(2) . . ?
C37 C36 H36 119.0 . . ?
C6 C7 H7A 119.9 . . ?
C6 C7 C8 120.2(2) . . ?
C8 C7 H7A 119.9 . . ?
C9 C8 C7 119.5(2) . . ?
C9 C8 H8 120.3 . . ?
C7 C8 H8 120.3 . . ?
N5 B1 H1 109.7 . . ?
N3 B1 N5 109.82(16) . . ?
N3 B1 N1 109.48(16) . . ?
N3 B1 H1 109.7 . . ?
N1 B1 N5 108.43(16) . . ?
N1 B1 H1 109.7 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: benzene/methanol/pentane'
####################################################################### 
# 
# 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_Tp_MePh_Zn_2
_database_code_depnum_ccdc_archive 'CCDC 1999824'
loop_
_audit_author_name
_audit_author_address
'Benjamin Dick'
;University of California, San Diego
United States of America
;
_audit_update_record             
;
2020-04-28 deposited with the CCDC.	2020-06-17 downloaded from the CCDC.
;
_audit_creation_date             2020-01-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H33 B N8 O2 Zn, 2.5(C6 H6)'
_chemical_formula_sum            'C53 H48 B N8 O2 Zn'
_chemical_formula_weight         905.17
_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      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                   11.7557(10)
_cell_length_b                   13.3890(16)
_cell_length_c                   16.6386(11)
_cell_angle_alpha                67.385(4)
_cell_angle_beta                 74.545(2)
_cell_angle_gamma                89.452(4)
_cell_volume                     2317.3(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1176
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.35
_cell_measurement_theta_min      2.30
_shelx_estimated_absorpt_T_max   0.893
_shelx_estimated_absorpt_T_min   0.893
_exptl_absorpt_coefficient_mu    0.581
_exptl_absorpt_correction_T_max  0.4725
_exptl_absorpt_correction_T_min  0.4447
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0946 before and 0.0769 after correction. The Ratio of minimum to maximum transmission is 0.9412. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             946
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0647
_diffrn_reflns_av_unetI/netI     0.0436
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            42525
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.407
_diffrn_reflns_theta_min         1.657
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker APEX-II CCD'
_diffrn_detector_area_resol_mean 8.258
_diffrn_detector_type            'CCD Area Detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker APEX II Ultra'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Double Bounce Multilayer Mirrors'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Micro Focus Rotating Anode'
_diffrn_source_type              'Bruker TXS'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8731
_reflns_number_total             9499
_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 v8.38A (Bruker, 2017)'
_computing_data_collection       'APEX3 v2017.3-0 (Bruker, 2017)'
_computing_data_reduction        'SAINT v8.38A (Bruker, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.357
_refine_diff_density_min         -0.276
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     589
_refine_ls_number_reflns         9499
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_gt           0.0326
_refine_ls_restrained_S_all      1.055
_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)+(0.0357P)²+1.0365P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0869
_refine_ls_wR_factor_ref         0.0896
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 B1(H1)
2.b Aromatic/amide H refined with riding coordinates:
 N8(H8), C23(H23), C8(H8A), C29(H29), C34(H34), C6(H6), C30(H30), C9(H9),
 C3(H3), C10(H10), C7(H7), C35(H35), C36(H36), C28(H28), C49(H49), C13(H13),
 C48(H48), C39(H39), C47(H47), C37(H37), C50(H50), C41(H41), C26(H26), C46(H46),
  C45(H45), C43(H43), C42(H42), C51(H51), C27(H27), C44(H44), C52(H52),
 C53(H53), C19(H19), C17(H17), C16(H16), C20(H20), C18(H18), C40(H40)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C21(H21A,H21B,H21C), C11(H11A,H11B,H11C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.35189(2) 0.66624(2) 0.80584(2) 0.01354(6) Uani 1 1 d . . . . .
N2 N 0.23948(11) 0.56057(10) 0.79152(8) 0.0147(2) Uani 1 1 d . . . . .
N7 N 0.45817(11) 0.70551(10) 0.66860(8) 0.0151(2) Uani 1 1 d . . . . .
N3 N 0.21146(11) 0.50308(10) 0.98153(8) 0.0154(2) Uani 1 1 d . . . . .
N6 N 0.46756(11) 0.56199(10) 0.85532(8) 0.0158(3) Uani 1 1 d . . . . .
O2 O 0.41913(10) 0.98108(8) 0.62794(7) 0.0214(2) Uani 1 1 d . . . . .
N8 N 0.51677(11) 0.84095(10) 0.53187(8) 0.0165(3) Uani 1 1 d . . . . .
H8 H 0.5283 0.9073 0.4895 0.020 Uiso 1 1 calc R . . . .
C2 C 0.21930(13) 0.38683(12) 0.81036(11) 0.0187(3) Uani 1 1 d . . . . .
N4 N 0.23755(11) 0.61472(10) 0.94822(8) 0.0150(2) Uani 1 1 d . . . . .
C23 C 0.60899(14) 0.45341(13) 0.88946(10) 0.0212(3) Uani 1 1 d . . . . .
H23 H 0.6847 0.4287 0.8910 0.025 Uiso 1 1 calc R . . . .
C24 C 0.58536(13) 0.55847(12) 0.83925(10) 0.0173(3) Uani 1 1 d . . . . .
C12 C 0.12125(13) 0.46791(12) 1.05895(10) 0.0172(3) Uani 1 1 d . . . . .
C8 C 0.17825(16) 0.84772(15) 0.50290(12) 0.0294(4) Uani 1 1 d . . . . .
H8A H 0.1748 0.9125 0.4533 0.035 Uiso 1 1 calc R . . . .
C29 C 0.78083(14) 0.63507(14) 0.72614(11) 0.0229(3) Uani 1 1 d . . . . .
H29 H 0.8000 0.5628 0.7371 0.027 Uiso 1 1 calc R . . . .
C34 C 0.53613(14) 0.55544(13) 0.61964(11) 0.0218(3) Uani 1 1 d . . . . .
H34 H 0.5123 0.4979 0.6782 0.026 Uiso 1 1 calc R . . . .
N1 N 0.24780(11) 0.45516(10) 0.84575(8) 0.0159(3) Uani 1 1 d . . . . .
C14 C 0.16252(13) 0.64665(12) 1.00859(10) 0.0151(3) Uani 1 1 d . . . . .
C6 C 0.20033(15) 0.65645(15) 0.56280(11) 0.0252(3) Uani 1 1 d . . . . .
H6 H 0.2108 0.5904 0.5542 0.030 Uiso 1 1 calc R . . . .
C30 C 0.86198(15) 0.72179(15) 0.66222(12) 0.0284(4) Uani 1 1 d . . . . .
H30 H 0.9362 0.7087 0.6297 0.034 Uiso 1 1 calc R . . . .
C22 C 0.50013(14) 0.39341(13) 0.93602(10) 0.0203(3) Uani 1 1 d . . . . .
C9 C 0.16773(14) 0.85000(14) 0.58733(11) 0.0244(3) Uani 1 1 d . . . . .
H9 H 0.1564 0.9161 0.5956 0.029 Uiso 1 1 calc R . . . .
C1 C 0.22718(16) 0.26709(13) 0.85124(13) 0.0282(4) Uani 1 1 d . . . . .
H1A H 0.3102 0.2536 0.8470 0.042 Uiso 1 1 calc GR . . . .
H1B H 0.1963 0.2320 0.8183 0.042 Uiso 1 1 calc GR . . . .
H1C H 0.1802 0.2372 0.9152 0.042 Uiso 1 1 calc GR . . . .
O1 O 0.36005(9) 0.82926(8) 0.75478(7) 0.0173(2) Uani 1 1 d . . . . .
C3 C 0.18930(13) 0.44907(13) 0.73202(11) 0.0196(3) Uani 1 1 d . . . . .
H3 H 0.1638 0.4236 0.6930 0.023 Uiso 1 1 calc R . . . .
C10 C 0.17377(13) 0.75542(13) 0.65960(10) 0.0187(3) Uani 1 1 d . . . . .
H10 H 0.1658 0.7569 0.7175 0.022 Uiso 1 1 calc R . . . .
C33 C 0.51383(13) 0.66270(12) 0.60678(10) 0.0165(3) Uani 1 1 d . . . . .
C25 C 0.67128(13) 0.65262(13) 0.77462(10) 0.0184(3) Uani 1 1 d . . . . .
N5 N 0.41544(11) 0.45959(10) 0.91451(8) 0.0170(3) Uani 1 1 d . . . . .
C4 C 0.20438(13) 0.55729(12) 0.72216(10) 0.0165(3) Uani 1 1 d . . . . .
C7 C 0.19383(16) 0.75109(16) 0.49086(11) 0.0309(4) Uani 1 1 d . . . . .
H7 H 0.2001 0.7497 0.4332 0.037 Uiso 1 1 calc R . . . .
C21 C 0.47147(16) 0.27659(14) 0.99993(12) 0.0294(4) Uani 1 1 d . . . . .
H21A H 0.4416 0.2352 0.9710 0.044 Uiso 1 1 calc GR . . . .
H21B H 0.4107 0.2704 1.0554 0.044 Uiso 1 1 calc GR . . . .
H21C H 0.5432 0.2475 1.0153 0.044 Uiso 1 1 calc GR . . . .
C35 C 0.59421(15) 0.53715(14) 0.54355(12) 0.0275(4) Uani 1 1 d . . . . .
H35 H 0.6116 0.4655 0.5499 0.033 Uiso 1 1 calc R . . . .
C32 C 0.46230(13) 0.81055(12) 0.62137(10) 0.0153(3) Uani 1 1 d . . . . .
C31 C 0.41074(13) 0.88174(12) 0.66950(10) 0.0160(3) Uani 1 1 d . . . . .
C5 C 0.19159(13) 0.65763(13) 0.64778(10) 0.0174(3) Uani 1 1 d . . . . .
C36 C 0.62822(15) 0.62234(14) 0.45671(12) 0.0275(4) Uani 1 1 d . . . . .
H36 H 0.6664 0.6061 0.4058 0.033 Uiso 1 1 calc R . . . .
C28 C 0.83486(16) 0.82759(15) 0.64565(13) 0.0329(4) Uani 1 1 d . . . . .
H28 H 0.8902 0.8871 0.6015 0.039 Uiso 1 1 calc R . . . .
C38 C 0.55076(13) 0.74720(12) 0.52000(10) 0.0169(3) Uani 1 1 d . . . . .
C49 C -0.08413(18) 0.96237(17) 0.79511(13) 0.0358(4) Uani 1 1 d . . . . .
H49 H -0.1522 0.9184 0.8405 0.043 Uiso 1 1 calc R . . . .
C13 C 0.08795(13) 0.55658(12) 1.07829(10) 0.0177(3) Uani 1 1 d . . . . .
H13 H 0.0267 0.5569 1.1287 0.021 Uiso 1 1 calc R . . . .
C48 C -0.09732(17) 1.04909(16) 0.72053(14) 0.0339(4) Uani 1 1 d . . . . .
H48 H -0.1743 1.0660 0.7152 0.041 Uiso 1 1 calc R . . . .
C11 C 0.07079(15) 0.35162(13) 1.11052(11) 0.0232(3) Uani 1 1 d . . . . .
H11A H 0.0461 0.3246 1.0701 0.035 Uiso 1 1 calc GR . . . .
H11B H 0.0020 0.3458 1.1613 0.035 Uiso 1 1 calc GR . . . .
H11C H 0.1312 0.3081 1.1340 0.035 Uiso 1 1 calc GR . . . .
C39 C 0.64406(18) 0.16303(19) 0.85048(15) 0.0409(5) Uani 1 1 d . . . . .
H39 H 0.6813 0.1835 0.8868 0.049 Uiso 1 1 calc R . . . .
C47 C 0.00194(19) 1.11103(16) 0.65382(15) 0.0402(5) Uani 1 1 d . . . . .
H47 H -0.0065 1.1702 0.6019 0.048 Uiso 1 1 calc R . . . .
C15 C 0.16336(13) 0.75869(12) 1.00469(10) 0.0167(3) Uani 1 1 d . . . . .
C37 C 0.60808(14) 0.72845(13) 0.44287(11) 0.0218(3) Uani 1 1 d . . . . .
H37 H 0.6319 0.7856 0.3841 0.026 Uiso 1 1 calc R . . . .
C50 C 0.02793(19) 0.93909(15) 0.80408(13) 0.0344(4) Uani 1 1 d . . . . .
H50 H 0.0364 0.8798 0.8559 0.041 Uiso 1 1 calc R . . . .
C41 C 0.55646(18) 0.02543(16) 0.82118(15) 0.0399(5) Uani 1 1 d . . . . .
H41 H 0.5328 -0.0491 0.8378 0.048 Uiso 1 1 calc R . . . .
C26 C 0.64569(14) 0.75974(13) 0.75799(11) 0.0223(3) Uani 1 1 d . . . . .
H26 H 0.5722 0.7733 0.7910 0.027 Uiso 1 1 calc R . . . .
C46 C 0.11366(19) 1.08682(18) 0.66270(15) 0.0436(5) Uani 1 1 d . . . . .
H46 H 0.1819 1.1293 0.6164 0.052 Uiso 1 1 calc R . . . .
C45 C 0.12705(17) 1.00163(16) 0.73806(14) 0.0347(4) Uani 1 1 d . . . . .
H45 H 0.2040 0.9862 0.7444 0.042 Uiso 1 1 calc R . . . .
C43 C 0.57213(19) 0.21113(17) 0.72035(14) 0.0403(5) Uani 1 1 d . . . . .
H43 H 0.5593 0.2651 0.6673 0.048 Uiso 1 1 calc R . . . .
C42 C 0.53803(18) 0.10315(17) 0.74390(14) 0.0374(4) Uani 1 1 d . . . . .
H42 H 0.5020 0.0824 0.7071 0.045 Uiso 1 1 calc R . . . .
C51 C 0.0704(2) 0.4173(2) 0.5226(2) 0.0615(8) Uani 1 1 d . . . . .
H51 H 0.1191 0.3599 0.5382 0.074 Uiso 1 1 calc R . . . .
C27 C 0.72686(16) 0.84630(14) 0.69358(13) 0.0305(4) Uani 1 1 d . . . . .
H27 H 0.7083 0.9188 0.6823 0.037 Uiso 1 1 calc R . . . .
C44 C 0.62516(19) 0.24115(17) 0.77384(16) 0.0427(5) Uani 1 1 d . . . . .
H44 H 0.6485 0.3157 0.7576 0.051 Uiso 1 1 calc R . . . .
C52 C -0.0323(3) 0.4179(2) 0.5849(2) 0.0630(7) Uani 1 1 d . . . . .
H52 H -0.0547 0.3611 0.6438 0.076 Uiso 1 1 calc R . . . .
B1 B 0.28100(15) 0.43183(13) 0.93558(11) 0.0164(3) Uani 1 1 d . . . . .
H1 H 0.2583 0.3533 0.9767 0.020 Uiso 1 1 calc R . . . .
C53 C -0.1029(2) 0.5006(3) 0.5623(2) 0.0616(7) Uani 1 1 d . . . . .
H53 H -0.1743 0.5009 0.6056 0.074 Uiso 1 1 calc R . . . .
C19 C 0.23996(16) 0.94895(13) 0.93896(11) 0.0255(4) Uani 1 1 d . . . . .
H19 H 0.2949 1.0073 0.8927 0.031 Uiso 1 1 calc R . . . .
C17 C 0.07798(16) 0.88233(15) 1.07402(14) 0.0335(4) Uani 1 1 d . . . . .
H17 H 0.0214 0.8943 1.1213 0.040 Uiso 1 1 calc R . . . .
C16 C 0.08100(15) 0.77952(14) 1.07300(13) 0.0282(4) Uani 1 1 d . . . . .
H16 H 0.0259 0.7217 1.1198 0.034 Uiso 1 1 calc R . . . .
C20 C 0.24368(15) 0.84517(13) 0.93811(10) 0.0227(3) Uani 1 1 d . . . . .
H20 H 0.3018 0.8334 0.8915 0.027 Uiso 1 1 calc R . . . .
C18 C 0.15698(15) 0.96751(13) 1.00660(12) 0.0255(4) Uani 1 1 d . . . . .
H18 H 0.1543 1.0384 1.0067 0.031 Uiso 1 1 calc R . . . .
C40 C 0.60917(18) 0.05542(18) 0.87453(14) 0.0408(5) Uani 1 1 d . . . . .
H40 H 0.6213 0.0016 0.9279 0.049 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N2 2.0657(12) . ?
Zn1 N7 2.1495(12) . ?
Zn1 N6 2.0376(12) . ?
Zn1 N4 2.2269(12) . ?
Zn1 O1 2.0074(11) . ?
N2 N1 1.3714(17) . ?
N2 C4 1.3406(19) . ?
N7 C33 1.3792(19) . ?
N7 C32 1.3148(19) . ?
N3 N4 1.3845(17) . ?
N3 C12 1.3493(19) . ?
N3 B1 1.541(2) . ?
N6 C24 1.3426(19) . ?
N6 N5 1.3716(17) . ?
O2 C31 1.2311(18) . ?
N8 C32 1.3505(19) . ?
N8 C38 1.3832(19) . ?
C2 N1 1.350(2) . ?
C2 C1 1.495(2) . ?
C2 C3 1.386(2) . ?
N4 C14 1.3493(19) . ?
C23 C24 1.402(2) . ?
C23 C22 1.377(2) . ?
C24 C25 1.473(2) . ?
C12 C13 1.373(2) . ?
C12 C11 1.494(2) . ?
C8 C9 1.389(2) . ?
C8 C7 1.387(3) . ?
C29 C30 1.386(2) . ?
C29 C25 1.397(2) . ?
C34 C33 1.401(2) . ?
C34 C35 1.380(2) . ?
N1 B1 1.560(2) . ?
C14 C13 1.404(2) . ?
C14 C15 1.476(2) . ?
C6 C7 1.387(2) . ?
C6 C5 1.396(2) . ?
C30 C28 1.386(3) . ?
C22 N5 1.3541(19) . ?
C22 C21 1.494(2) . ?
C9 C10 1.388(2) . ?
O1 C31 1.2856(18) . ?
C3 C4 1.402(2) . ?
C10 C5 1.403(2) . ?
C33 C38 1.404(2) . ?
C25 C26 1.398(2) . ?
N5 B1 1.541(2) . ?
C4 C5 1.475(2) . ?
C35 C36 1.408(3) . ?
C32 C31 1.495(2) . ?
C36 C37 1.378(2) . ?
C28 C27 1.385(3) . ?
C38 C37 1.396(2) . ?
C49 C48 1.379(3) . ?
C49 C50 1.384(3) . ?
C48 C47 1.379(3) . ?
C39 C44 1.375(3) . ?
C39 C40 1.373(3) . ?
C47 C46 1.382(3) . ?
C15 C16 1.400(2) . ?
C15 C20 1.392(2) . ?
C50 C45 1.376(3) . ?
C41 C42 1.378(3) . ?
C41 C40 1.380(3) . ?
C26 C27 1.387(2) . ?
C46 C45 1.378(3) . ?
C43 C42 1.377(3) . ?
C43 C44 1.385(3) . ?
C51 C52 1.368(4) . ?
C51 C53 1.370(4) 2_566 ?
C52 C53 1.372(4) . ?
C53 C51 1.370(4) 2_566 ?
C19 C20 1.395(2) . ?
C19 C18 1.380(2) . ?
C17 C16 1.383(2) . ?
C17 C18 1.379(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Zn1 N7 89.43(5) . . ?
N2 Zn1 N4 87.01(5) . . ?
N7 Zn1 N4 176.08(4) . . ?
N6 Zn1 N2 99.78(5) . . ?
N6 Zn1 N7 91.12(5) . . ?
N6 Zn1 N4 87.88(5) . . ?
O1 Zn1 N2 126.84(5) . . ?
O1 Zn1 N7 79.26(4) . . ?
O1 Zn1 N6 131.84(5) . . ?
O1 Zn1 N4 104.21(4) . . ?
N1 N2 Zn1 110.32(9) . . ?
C4 N2 Zn1 134.84(10) . . ?
C4 N2 N1 106.83(12) . . ?
C33 N7 Zn1 144.58(10) . . ?
C32 N7 Zn1 109.14(9) . . ?
C32 N7 C33 105.71(12) . . ?
N4 N3 B1 122.99(11) . . ?
C12 N3 N4 110.59(12) . . ?
C12 N3 B1 126.40(12) . . ?
C24 N6 Zn1 138.38(10) . . ?
C24 N6 N5 106.89(12) . . ?
N5 N6 Zn1 114.11(9) . . ?
C32 N8 C38 106.43(12) . . ?
N1 C2 C1 122.64(14) . . ?
N1 C2 C3 107.59(13) . . ?
C3 C2 C1 129.71(14) . . ?
N3 N4 Zn1 106.52(8) . . ?
C14 N4 Zn1 145.53(10) . . ?
C14 N4 N3 105.50(11) . . ?
C22 C23 C24 106.00(14) . . ?
N6 C24 C23 109.45(14) . . ?
N6 C24 C25 122.56(13) . . ?
C23 C24 C25 127.93(14) . . ?
N3 C12 C13 107.76(13) . . ?
N3 C12 C11 123.53(14) . . ?
C13 C12 C11 128.72(14) . . ?
C7 C8 C9 120.16(16) . . ?
C30 C29 C25 120.82(16) . . ?
C35 C34 C33 117.05(15) . . ?
N2 N1 B1 118.94(12) . . ?
C2 N1 N2 110.13(12) . . ?
C2 N1 B1 130.87(13) . . ?
N4 C14 C13 109.96(13) . . ?
N4 C14 C15 124.96(13) . . ?
C13 C14 C15 124.99(13) . . ?
C7 C6 C5 120.40(16) . . ?
C29 C30 C28 120.02(16) . . ?
C23 C22 C21 129.45(14) . . ?
N5 C22 C23 107.89(14) . . ?
N5 C22 C21 122.66(15) . . ?
C10 C9 C8 119.86(16) . . ?
C31 O1 Zn1 118.15(9) . . ?
C2 C3 C4 105.85(13) . . ?
C9 C10 C5 120.44(15) . . ?
N7 C33 C34 130.32(14) . . ?
N7 C33 C38 108.84(13) . . ?
C34 C33 C38 120.84(14) . . ?
C29 C25 C24 119.26(14) . . ?
C29 C25 C26 118.54(15) . . ?
C26 C25 C24 122.17(14) . . ?
N6 N5 B1 119.74(12) . . ?
C22 N5 N6 109.76(12) . . ?
C22 N5 B1 129.85(13) . . ?
N2 C4 C3 109.59(13) . . ?
N2 C4 C5 121.50(13) . . ?
C3 C4 C5 128.86(14) . . ?
C8 C7 C6 120.18(16) . . ?
C34 C35 C36 121.42(15) . . ?
N7 C32 N8 113.25(13) . . ?
N7 C32 C31 119.12(13) . . ?
N8 C32 C31 127.62(13) . . ?
O2 C31 O1 125.68(14) . . ?
O2 C31 C32 120.58(13) . . ?
O1 C31 C32 113.74(12) . . ?
C6 C5 C10 118.93(15) . . ?
C6 C5 C4 119.51(14) . . ?
C10 C5 C4 121.54(14) . . ?
C37 C36 C35 122.34(15) . . ?
C27 C28 C30 119.82(17) . . ?
N8 C38 C33 105.77(13) . . ?
N8 C38 C37 132.14(14) . . ?
C37 C38 C33 122.09(14) . . ?
C48 C49 C50 120.27(19) . . ?
C12 C13 C14 106.17(13) . . ?
C47 C48 C49 119.61(18) . . ?
C40 C39 C44 120.01(19) . . ?
C48 C47 C46 119.88(19) . . ?
C16 C15 C14 118.61(14) . . ?
C20 C15 C14 123.86(14) . . ?
C20 C15 C16 117.50(14) . . ?
C36 C37 C38 116.24(15) . . ?
C45 C50 C49 120.17(18) . . ?
C42 C41 C40 120.30(19) . . ?
C27 C26 C25 120.45(15) . . ?
C45 C46 C47 120.6(2) . . ?
C50 C45 C46 119.41(18) . . ?
C42 C43 C44 120.10(19) . . ?
C43 C42 C41 119.57(19) . . ?
C52 C51 C53 119.9(2) . 2_566 ?
C28 C27 C26 120.33(17) . . ?
C39 C44 C43 120.0(2) . . ?
C51 C52 C53 120.1(3) . . ?
N3 B1 N1 107.98(12) . . ?
N5 B1 N3 110.07(12) . . ?
N5 B1 N1 110.00(12) . . ?
C51 C53 C52 120.0(3) 2_566 . ?
C18 C19 C20 120.47(16) . . ?
C18 C17 C16 120.15(16) . . ?
C17 C16 C15 121.55(16) . . ?
C15 C20 C19 120.83(15) . . ?
C17 C18 C19 119.48(15) . . ?
C39 C40 C41 120.04(19) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: benzene/pentane'
####################################################################### 
# 
# 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 
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#######################################################################

data_Tp_MePh_Zn_2c
_database_code_depnum_ccdc_archive 'CCDC 1999823'
loop_
_audit_author_name
_audit_author_address
'Benjamin Dick'
;University of California, San Diego
United States of America
;
_audit_update_record             
;
2020-04-28 deposited with the CCDC.	2020-06-17 downloaded from the CCDC.
;
_audit_creation_date             2020-01-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C38 H33 B N12 Zn), 5(C3 H3)'
_chemical_formula_sum            'C91 H81 B2 N24 Zn2'
_chemical_formula_weight         1663.15
_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'
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                   14.290(3)
_cell_length_b                   16.009(4)
_cell_length_c                   20.236(5)
_cell_angle_alpha                111.296(6)
_cell_angle_beta                 101.338(4)
_cell_angle_gamma                94.752(4)
_cell_volume                     4168.3(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9711
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.97
_cell_measurement_theta_min      2.19
_shelx_estimated_absorpt_T_max   0.910
_shelx_estimated_absorpt_T_min   0.832
_exptl_absorpt_coefficient_mu    0.638
_exptl_absorpt_correction_T_max  0.4912
_exptl_absorpt_correction_T_min  0.4410
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1108 before and 0.0733 after correction. The Ratio of minimum to maximum transmission is 0.8978. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1730
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0635
_diffrn_reflns_av_unetI/netI     0.0429
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            83446
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.342
_diffrn_reflns_theta_min         1.385
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker APEX-II CCD'
_diffrn_detector_area_resol_mean 8.258
_diffrn_detector_type            'CCD Area Detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'Double Bounce Multilayer Mirrors'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Micro Focus Rotating Anode'
_diffrn_source_type              'Bruker TXS'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14493
_reflns_number_total             16899
_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 V8.38A (?, 2016)'
_computing_data_collection       'APEX3 v2016.1-0 (Bruker, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.518
_refine_diff_density_min         -0.404
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1073
_refine_ls_number_reflns         16899
_refine_ls_number_restraints     84
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_gt           0.0341
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0289P)²+2.7904P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0840
_refine_ls_wR_factor_ref         0.0896
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C98-C97 \\sim C98A-C97A
 with sigma of 0.02
 C98-C93 \\sim C98A-C93A
 with sigma of 0.02
 C95-C96 \\sim C95A-C96A
 with sigma of 0.02
 C95-C94 \\sim C95A-C94A
 with sigma of 0.02
 C96-C97 \\sim C96A-C97A
 with sigma of 0.02
 C94-C93 \\sim C94A-C93A
 with sigma of 0.02
 C98-C96 \\sim C98A-C96A
 with sigma of 0.04
 C98-C94 \\sim C98A-C94A
 with sigma of 0.04
 C95-C97 \\sim C95A-C97A
 with sigma of 0.04
 C95-C93 \\sim C95A-C93A
 with sigma of 0.04
 C96-C94 \\sim C96A-C94A
 with sigma of 0.04
 C97-C93 \\sim C97A-C93A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(C98) = Uanis(C95) = Uanis(C96) = Uanis(C94) = Uanis(C97) = Uanis(C93)
Uanis(C93A) = Uanis(C98A) = Uanis(C97A) = Uanis(C96A) = Uanis(C94A) =
Uanis(C95A)
4. Rigid body (RIGU) restrains
 C95, C98, C97, C93, C96, C94
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C87, C92, C91, C90, C88, C89
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C93A)=Sof(H93A)=Sof(C98A)=Sof(H98A)=Sof(C97A)=Sof(H97A)=Sof(C96A)=
 Sof(H96A)=Sof(C94A)=Sof(H94A)=Sof(C95A)=Sof(H95A)=1-FVAR(1)
 Sof(C98)=Sof(H98)=Sof(C95)=Sof(H95)=Sof(C96)=Sof(H96)=Sof(C94)=Sof(H94)=
 Sof(C97)=Sof(H97)=Sof(C93)=Sof(H93)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 B1(H1), B2(H2)
6.b Aromatic/amide H refined with riding coordinates:
 N20(H20A), N8(H8), C33(H33), C40(H40), C83(H83), C61(H61), C71(H71), C51(H51),
  C36(H36), C45(H45), C68(H68), C30(H30), C64(H64), C23(H23), C54(H54),
 C44(H44), C80(H80), C42(H42), C13(H13), C65(H65), C81(H81), C74(H74), C26(H26),
  C43(H43), C58(H58), C39(H39), C55(H55), C82(H82), C16(H16), C78(H78),
 C38(H38), C57(H57), C67(H67), C20(H20), C66(H66), C37(H37), C75(H75), C17(H17),
  C29(H29), C56(H56), C77(H77), C101(H101), C18(H18), C27(H27), C99(H99),
 C19(H19), C100(H100), C76(H76), C28(H28), C98(H98), C92(H92), C91(H91),
 C90(H90), C95(H95), C96(H96), C94(H94), C97(H97), C93(H93), C89(H89), C87(H87),
  C88(H88), C93A(H93A), C98A(H98A), C97A(H97A), C96A(H96A), C94A(H94A),
 C95A(H95A)
6.c Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C59(H59A,H59B,H59C), C31(H31A,H31B,H31C), C69(H69A,H69B,
 H69C), C49(H49A,H49B,H49C), C11(H11A,H11B,H11C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.48790(2) 0.16960(2) 0.31477(2) 0.01525(5) Uani 1 1 d . . . . .
Zn2 Zn 0.90912(2) 0.77851(2) 0.20181(2) 0.01682(6) Uani 1 1 d . . . . .
N21 N 1.00559(10) 0.73977(10) 0.13957(8) 0.0186(3) Uani 1 1 d . . . . .
N3 N 0.59989(11) 0.06970(9) 0.21533(8) 0.0174(3) Uani 1 1 d . . . . .
N20 N 0.87278(11) 0.50503(9) 0.04549(8) 0.0192(3) Uani 1 1 d . . . . .
H20A H 0.8984 0.4710 0.0110 0.023 Uiso 1 1 calc R . . . .
N1 N 0.42760(10) 0.18735(9) 0.22032(8) 0.0175(3) Uani 1 1 d . . . . .
N4 N 0.61068(10) 0.12209(9) 0.28796(8) 0.0166(3) Uani 1 1 d . . . . .
N5 N 0.42621(10) -0.00342(9) 0.19163(8) 0.0166(3) Uani 1 1 d . . . . .
N8 N 0.58767(11) 0.45342(10) 0.42606(8) 0.0211(3) Uani 1 1 d . . . . .
H8 H 0.5794 0.5014 0.4619 0.025 Uiso 1 1 calc R . . . .
N13 N 0.86931(11) 0.81159(10) 0.34290(8) 0.0187(3) Uani 1 1 d . . . . .
N18 N 0.94375(11) 0.92736(10) 0.25751(8) 0.0199(3) Uani 1 1 d . . . . .
N2 N 0.46123(11) 0.13454(9) 0.16251(8) 0.0177(3) Uani 1 1 d . . . . .
N15 N 0.74753(11) 0.85264(10) 0.25456(9) 0.0198(3) Uani 1 1 d . . . . .
N14 N 0.92601(11) 0.76467(9) 0.29963(8) 0.0184(3) Uani 1 1 d . . . . .
N6 N 0.42050(10) 0.03040(9) 0.26380(8) 0.0159(3) Uani 1 1 d . . . . .
N24 N 1.06406(11) 0.63288(10) 0.06283(9) 0.0225(3) Uani 1 1 d . . . . .
N17 N 0.91116(11) 0.95263(10) 0.32047(8) 0.0193(3) Uani 1 1 d . . . . .
N9 N 0.44202(12) 0.23947(10) 0.40479(8) 0.0221(3) Uani 1 1 d . . . . .
N16 N 0.76883(11) 0.80067(10) 0.19011(8) 0.0195(3) Uani 1 1 d . . . . .
N19 N 0.85342(10) 0.62707(9) 0.13772(8) 0.0177(3) Uani 1 1 d . . . . .
N7 N 0.57665(11) 0.30743(10) 0.35326(8) 0.0189(3) Uani 1 1 d . . . . .
N22 N 1.09240(11) 0.77676(10) 0.13646(9) 0.0230(3) Uani 1 1 d . . . . .
N23 N 1.12746(12) 0.71353(10) 0.09078(9) 0.0262(4) Uani 1 1 d . . . . .
N12 N 0.43149(13) 0.37160(10) 0.48664(9) 0.0288(4) Uani 1 1 d . . . . .
C86 C 0.99170(12) 0.65181(11) 0.09433(10) 0.0176(3) Uani 1 1 d . . . . .
C46 C 0.64228(13) 0.45249(12) 0.37640(10) 0.0193(4) Uani 1 1 d . . . . .
C79 C 0.78988(13) 0.47957(12) 0.06383(10) 0.0196(4) Uani 1 1 d . . . . .
N10 N 0.36940(13) 0.22630(10) 0.43601(9) 0.0294(4) Uani 1 1 d . . . . .
C84 C 0.77858(12) 0.55648(11) 0.12190(10) 0.0180(4) Uani 1 1 d . . . . .
C35 C 0.33089(13) -0.02189(11) 0.33929(10) 0.0188(4) Uani 1 1 d . . . . .
C33 C 0.31657(13) -0.10140(12) 0.20167(10) 0.0221(4) Uani 1 1 d . . . . .
H33 H 0.2687 -0.1525 0.1907 0.027 Uiso 1 1 calc R . . . .
C85 C 0.90664(12) 0.59274(11) 0.09109(10) 0.0174(3) Uani 1 1 d . . . . .
C41 C 0.63532(13) 0.36043(11) 0.33112(10) 0.0187(4) Uani 1 1 d . . . . .
N11 N 0.36370(14) 0.30529(11) 0.48495(10) 0.0340(4) Uani 1 1 d . . . . .
C22 C 0.68846(13) 0.05535(12) 0.20295(11) 0.0217(4) Uani 1 1 d . . . . .
C25 C 0.74106(13) 0.19715(12) 0.39898(10) 0.0210(4) Uani 1 1 d . . . . .
C70 C 0.85835(13) 0.77470(12) 0.39227(10) 0.0209(4) Uani 1 1 d . . . . .
C60 C 0.95872(13) 1.03637(12) 0.36834(10) 0.0210(4) Uani 1 1 d . . . . .
C40 C 0.39919(14) 0.01832(12) 0.40608(10) 0.0222(4) Uani 1 1 d . . . . .
H40 H 0.4620 0.0452 0.4080 0.027 Uiso 1 1 calc R . . . .
C34 C 0.35459(12) -0.02990(11) 0.26974(10) 0.0173(3) Uani 1 1 d . . . . .
C62 C 1.00968(13) 0.99805(12) 0.26573(10) 0.0196(4) Uani 1 1 d . . . . .
C14 C 0.40484(13) 0.26044(12) 0.20700(10) 0.0213(4) Uani 1 1 d . . . . .
C63 C 1.05268(13) 0.99962(11) 0.20553(10) 0.0197(4) Uani 1 1 d . . . . .
C72 C 0.95000(13) 0.69846(11) 0.32256(10) 0.0187(4) Uani 1 1 d . . . . .
C83 C 0.70076(13) 0.55284(13) 0.15359(10) 0.0226(4) Uani 1 1 d . . . . .
H83 H 0.6924 0.6041 0.1930 0.027 Uiso 1 1 calc R . . . .
C61 C 1.02195(13) 1.06726(12) 0.33522(10) 0.0220(4) Uani 1 1 d . . . . .
H61 H 1.0649 1.1237 0.3554 0.026 Uiso 1 1 calc R . . . .
C73 C 1.00977(13) 0.63372(12) 0.28682(10) 0.0208(4) Uani 1 1 d . . . . .
C50 C 0.65089(13) 0.85447(12) 0.24228(11) 0.0229(4) Uani 1 1 d . . . . .
C47 C 0.54956(13) 0.36533(11) 0.40832(10) 0.0196(4) Uani 1 1 d . . . . .
C32 C 0.36282(13) -0.08241(11) 0.15393(10) 0.0204(4) Uani 1 1 d . . . . .
C71 C 0.90886(13) 0.70296(12) 0.38078(10) 0.0215(4) Uani 1 1 d . . . . .
H71 H 0.9146 0.6644 0.4071 0.026 Uiso 1 1 calc R . . . .
C53 C 0.68335(13) 0.70928(13) 0.06284(11) 0.0232(4) Uani 1 1 d . . . . .
C24 C 0.70526(13) 0.14024(11) 0.32048(10) 0.0184(4) Uani 1 1 d . . . . .
C52 C 0.68550(13) 0.77057(12) 0.13819(11) 0.0214(4) Uani 1 1 d . . . . .
C51 C 0.60945(13) 0.80315(13) 0.16915(11) 0.0248(4) Uani 1 1 d . . . . .
H51 H 0.5429 0.7921 0.1448 0.030 Uiso 1 1 calc R . . . .
C36 C 0.23859(14) -0.06151(12) 0.33763(11) 0.0247(4) Uani 1 1 d . . . . .
H36 H 0.1912 -0.0890 0.2925 0.030 Uiso 1 1 calc R . . . .
C48 C 0.47755(14) 0.32908(12) 0.43692(10) 0.0217(4) Uani 1 1 d . . . . .
C45 C 0.69308(14) 0.52294(12) 0.36573(10) 0.0229(4) Uani 1 1 d . . . . .
H45 H 0.6982 0.5849 0.3970 0.027 Uiso 1 1 calc R . . . .
C68 C 1.14577(13) 1.04785(12) 0.22007(11) 0.0240(4) Uani 1 1 d . . . . .
H68 H 1.1825 1.0786 0.2692 0.029 Uiso 1 1 calc R . . . .
C30 C 0.82726(14) 0.25930(13) 0.42403(12) 0.0286(4) Uani 1 1 d . . . . .
H30 H 0.8635 0.2636 0.3904 0.034 Uiso 1 1 calc R . . . .
C64 C 0.99940(14) 0.95625(12) 0.13295(11) 0.0243(4) Uani 1 1 d . . . . .
H64 H 0.9358 0.9241 0.1223 0.029 Uiso 1 1 calc R . . . .
C23 C 0.75693(13) 0.09887(12) 0.26838(11) 0.0221(4) Uani 1 1 d . . . . .
H23 H 0.8250 0.1005 0.2765 0.027 Uiso 1 1 calc R . . . .
C21 C 0.70326(15) 0.00048(14) 0.12931(11) 0.0298(4) Uani 1 1 d . . . . .
H21A H 0.6675 -0.0615 0.1117 0.045 Uiso 1 1 calc GR . . . .
H21B H 0.7724 -0.0015 0.1331 0.045 Uiso 1 1 calc GR . . . .
H21C H 0.6795 0.0285 0.0949 0.045 Uiso 1 1 calc GR . . . .
C54 C 0.60957(14) 0.63397(13) 0.02569(11) 0.0285(4) Uani 1 1 d . . . . .
H54 H 0.5569 0.6268 0.0465 0.034 Uiso 1 1 calc R . . . .
C12 C 0.45984(14) 0.17532(13) 0.11424(10) 0.0245(4) Uani 1 1 d . . . . .
C15 C 0.36552(14) 0.33166(12) 0.25898(11) 0.0249(4) Uani 1 1 d . . . . .
C59 C 0.94057(15) 1.08096(13) 0.44262(11) 0.0265(4) Uani 1 1 d . . . . .
H59A H 0.8722 1.0875 0.4376 0.040 Uiso 1 1 calc GR . . . .
H59B H 0.9813 1.1411 0.4680 0.040 Uiso 1 1 calc GR . . . .
H59C H 0.9563 1.0434 0.4709 0.040 Uiso 1 1 calc GR . . . .
C44 C 0.73552(14) 0.49771(13) 0.30729(11) 0.0251(4) Uani 1 1 d . . . . .
H44 H 0.7695 0.5437 0.2974 0.030 Uiso 1 1 calc R . . . .
C80 C 0.72390(14) 0.39844(12) 0.03440(11) 0.0260(4) Uani 1 1 d . . . . .
H80 H 0.7312 0.3474 -0.0057 0.031 Uiso 1 1 calc R . . . .
C42 C 0.68051(14) 0.33612(12) 0.27313(10) 0.0225(4) Uani 1 1 d . . . . .
H42 H 0.6774 0.2742 0.2427 0.027 Uiso 1 1 calc R . . . .
C13 C 0.42407(15) 0.25536(13) 0.14064(11) 0.0267(4) Uani 1 1 d . . . . .
H13 H 0.4145 0.2980 0.1184 0.032 Uiso 1 1 calc R . . . .
C65 C 1.03851(15) 0.95962(13) 0.07619(11) 0.0291(4) Uani 1 1 d . . . . .
H65 H 1.0018 0.9296 0.0270 0.035 Uiso 1 1 calc R . . . .
C31 C 0.34678(15) -0.13511(13) 0.07356(10) 0.0290(4) Uani 1 1 d . . . . .
H31A H 0.3347 -0.0944 0.0477 0.044 Uiso 1 1 calc GR . . . .
H31B H 0.2907 -0.1837 0.0567 0.044 Uiso 1 1 calc GR . . . .
H31C H 0.4044 -0.1617 0.0636 0.044 Uiso 1 1 calc GR . . . .
C81 C 0.64733(14) 0.39625(13) 0.06658(12) 0.0286(4) Uani 1 1 d . . . . .
H81 H 0.6010 0.3421 0.0483 0.034 Uiso 1 1 calc R . . . .
C74 C 1.08839(14) 0.66165(13) 0.26365(10) 0.0247(4) Uani 1 1 d . . . . .
H74 H 1.1049 0.7238 0.2716 0.030 Uiso 1 1 calc R . . . .
C26 C 0.68948(15) 0.19124(14) 0.44910(11) 0.0286(4) Uani 1 1 d . . . . .
H26 H 0.6312 0.1486 0.4329 0.034 Uiso 1 1 calc R . . . .
C43 C 0.73000(14) 0.40573(13) 0.26175(11) 0.0252(4) Uani 1 1 d . . . . .
H43 H 0.7609 0.3913 0.2224 0.030 Uiso 1 1 calc R . . . .
C58 C 0.75739(14) 0.72060(14) 0.02944(11) 0.0269(4) Uani 1 1 d . . . . .
H58 H 0.8066 0.7728 0.0531 0.032 Uiso 1 1 calc R . . . .
C39 C 0.37617(16) 0.01944(13) 0.47018(11) 0.0276(4) Uani 1 1 d . . . . .
H39 H 0.4230 0.0476 0.5156 0.033 Uiso 1 1 calc R . . . .
C69 C 0.80090(15) 0.81139(13) 0.44798(11) 0.0271(4) Uani 1 1 d . . . . .
H69A H 0.8327 0.8728 0.4822 0.041 Uiso 1 1 calc GR . . . .
H69B H 0.7970 0.7717 0.4749 0.041 Uiso 1 1 calc GR . . . .
H69C H 0.7355 0.8136 0.4232 0.041 Uiso 1 1 calc GR . . . .
C55 C 0.61265(16) 0.56972(14) -0.04132(12) 0.0343(5) Uani 1 1 d . . . . .
H55 H 0.5628 0.5180 -0.0656 0.041 Uiso 1 1 calc R . . . .
C82 C 0.63623(14) 0.47198(13) 0.12558(11) 0.0270(4) Uani 1 1 d . . . . .
H82 H 0.5832 0.4675 0.1467 0.032 Uiso 1 1 calc R . . . .
C16 C 0.29987(15) 0.30829(14) 0.29482(12) 0.0314(5) Uani 1 1 d . . . . .
H16 H 0.2792 0.2461 0.2852 0.038 Uiso 1 1 calc R . . . .
C78 C 0.98815(16) 0.54233(13) 0.27613(12) 0.0306(5) Uani 1 1 d . . . . .
H78 H 0.9358 0.5230 0.2927 0.037 Uiso 1 1 calc R . . . .
C49 C 0.60361(15) 0.90519(13) 0.30115(12) 0.0298(5) Uani 1 1 d . . . . .
H49A H 0.6111 0.8790 0.3384 0.045 Uiso 1 1 calc GR . . . .
H49B H 0.5346 0.9004 0.2799 0.045 Uiso 1 1 calc GR . . . .
H49C H 0.6342 0.9693 0.3237 0.045 Uiso 1 1 calc GR . . . .
C38 C 0.28474(16) -0.02065(13) 0.46768(12) 0.0308(5) Uani 1 1 d . . . . .
H38 H 0.2693 -0.0205 0.5113 0.037 Uiso 1 1 calc R . . . .
C57 C 0.75992(15) 0.65650(15) -0.03796(12) 0.0331(5) Uani 1 1 d . . . . .
H57 H 0.8109 0.6648 -0.0600 0.040 Uiso 1 1 calc R . . . .
C67 C 1.18461(14) 1.05087(13) 0.16308(12) 0.0280(4) Uani 1 1 d . . . . .
H67 H 1.2480 1.0832 0.1733 0.034 Uiso 1 1 calc R . . . .
C20 C 0.39414(16) 0.42306(13) 0.27294(12) 0.0326(5) Uani 1 1 d . . . . .
H20 H 0.4382 0.4398 0.2485 0.039 Uiso 1 1 calc R . . . .
C66 C 1.13129(16) 1.00689(14) 0.09139(12) 0.0307(5) Uani 1 1 d . . . . .
H66 H 1.1582 1.0090 0.0525 0.037 Uiso 1 1 calc R . . . .
C37 C 0.21605(15) -0.06086(14) 0.40148(12) 0.0304(5) Uani 1 1 d . . . . .
H37 H 0.1535 -0.0880 0.3998 0.036 Uiso 1 1 calc R . . . .
C75 C 1.14235(15) 0.59852(15) 0.22899(11) 0.0330(5) Uani 1 1 d . . . . .
H75 H 1.1951 0.6176 0.2127 0.040 Uiso 1 1 calc R . . . .
C17 C 0.26481(17) 0.37564(16) 0.34449(13) 0.0415(6) Uani 1 1 d . . . . .
H17 H 0.2204 0.3594 0.3688 0.050 Uiso 1 1 calc R . . . .
C29 C 0.86026(16) 0.31480(14) 0.49761(12) 0.0358(5) Uani 1 1 d . . . . .
H29 H 0.9192 0.3567 0.5142 0.043 Uiso 1 1 calc R . . . .
C56 C 0.68795(16) 0.58016(14) -0.07328(12) 0.0344(5) Uani 1 1 d . . . . .
H56 H 0.6903 0.5355 -0.1189 0.041 Uiso 1 1 calc R . . . .
C77 C 1.04233(18) 0.47935(15) 0.24158(14) 0.0408(6) Uani 1 1 d . . . . .
H77 H 1.0267 0.4172 0.2341 0.049 Uiso 1 1 calc R . . . .
C11 C 0.4941(2) 0.13625(15) 0.04606(12) 0.0395(6) Uani 1 1 d . . . . .
H11A H 0.5647 0.1410 0.0587 0.059 Uiso 1 1 calc GR . . . .
H11B H 0.4761 0.1700 0.0149 0.059 Uiso 1 1 calc GR . . . .
H11C H 0.4642 0.0722 0.0197 0.059 Uiso 1 1 calc GR . . . .
C101 C 1.08809(18) 0.46830(17) 0.50184(14) 0.0448(6) Uani 1 1 d . . . . .
H101 H 1.1483 0.4470 0.5034 0.054 Uiso 1 1 calc R . . . .
C18 C 0.29419(19) 0.46618(16) 0.35872(14) 0.0465(6) Uani 1 1 d . . . . .
H18 H 0.2705 0.5120 0.3932 0.056 Uiso 1 1 calc R . . . .
C27 C 0.72269(17) 0.24746(16) 0.52284(12) 0.0379(5) Uani 1 1 d . . . . .
H27 H 0.6869 0.2433 0.5567 0.046 Uiso 1 1 calc R . . . .
C99 C 0.93315(18) 0.47601(16) 0.43409(14) 0.0436(6) Uani 1 1 d . . . . .
H99 H 0.8872 0.4596 0.3887 0.052 Uiso 1 1 calc R . . . .
C19 C 0.35790(18) 0.49013(15) 0.32296(14) 0.0431(6) Uani 1 1 d . . . . .
H19 H 0.3772 0.5524 0.3324 0.052 Uiso 1 1 calc R . . . .
B1 B 0.49731(14) 0.04541(13) 0.16323(11) 0.0174(4) Uani 1 1 d . . . . .
H1 H 0.4993 0.0050 0.1127 0.021 Uiso 1 1 calc R . . . .
C100 C 1.02074(19) 0.44388(17) 0.43544(14) 0.0449(6) Uani 1 1 d . . . . .
H100 H 1.0344 0.4055 0.3913 0.054 Uiso 1 1 calc R . . . .
C76 C 1.11936(17) 0.50787(16) 0.21816(13) 0.0403(6) Uani 1 1 d . . . . .
H76 H 1.1566 0.4651 0.1946 0.048 Uiso 1 1 calc R . . . .
C28 C 0.80782(17) 0.30943(15) 0.54687(12) 0.0388(5) Uani 1 1 d . . . . .
H28 H 0.8301 0.3482 0.5971 0.047 Uiso 1 1 calc R . . . .
B2 B 0.82750(15) 0.89132(13) 0.32767(12) 0.0203(4) Uani 1 1 d . . . . .
H2 H 0.7998 0.9271 0.3689 0.024 Uiso 1 1 calc R . . . .
C98 C 0.5322(3) 0.3495(3) 0.7789(3) 0.0360(7) Uani 0.612(6) 1 d D U P A 1
H98 H 0.5287 0.3806 0.8280 0.043 Uiso 0.612(6) 1 calc R . P A 1
C92 C 0.8544(2) 1.2428(2) 0.12738(18) 0.0617(8) Uani 1 1 d . U . . .
H92 H 0.7872 1.2457 0.1198 0.074 Uiso 1 1 calc R . . . .
C91 C 0.9029(2) 1.2543(2) 0.08021(16) 0.0551(7) Uani 1 1 d . U . . .
H91 H 0.8700 1.2666 0.0400 0.066 Uiso 1 1 calc R . . . .
C90 C 0.9986(2) 1.2485(2) 0.08917(17) 0.0635(8) Uani 1 1 d . U . . .
H90 H 1.0316 1.2559 0.0547 0.076 Uiso 1 1 calc R . . . .
C95 C 0.5332(4) 0.2494(3) 0.6337(2) 0.0360(7) Uani 0.612(6) 1 d D U P A 1
H95 H 0.5313 0.2139 0.5841 0.043 Uiso 0.612(6) 1 calc R . P A 1
C96 C 0.6047(3) 0.2450(3) 0.6907(3) 0.0360(7) Uani 0.612(6) 1 d D U P A 1
H96 H 0.6531 0.2083 0.6804 0.043 Uiso 0.612(6) 1 calc R . P A 1
C94 C 0.4651(3) 0.3066(3) 0.6510(3) 0.0360(7) Uani 0.612(6) 1 d D U P A 1
H94 H 0.4171 0.3107 0.6130 0.043 Uiso 0.612(6) 1 calc R . P A 1
C97 C 0.6028(3) 0.2968(3) 0.7639(3) 0.0360(7) Uani 0.612(6) 1 d D U P A 1
H97 H 0.6507 0.2951 0.8031 0.043 Uiso 0.612(6) 1 calc R . P A 1
C93 C 0.4675(3) 0.3570(3) 0.7231(3) 0.0360(7) Uani 0.612(6) 1 d D U P A 1
H93 H 0.4230 0.3979 0.7340 0.043 Uiso 0.612(6) 1 calc R . P A 1
C89 C 1.0474(3) 1.2324(2) 0.1464(2) 0.0820(11) Uani 1 1 d . U . . .
H89 H 1.1143 1.2286 0.1521 0.098 Uiso 1 1 calc R . . . .
C87 C 0.9010(4) 1.2268(2) 0.1867(2) 0.0834(11) Uani 1 1 d . U . . .
H87 H 0.8667 1.2194 0.2205 0.100 Uiso 1 1 calc R . . . .
C88 C 0.9997(4) 1.2215(2) 0.1967(2) 0.0975(14) Uani 1 1 d . U . . .
H88 H 1.0335 1.2106 0.2374 0.117 Uiso 1 1 calc R . . . .
C93A C 0.4580(5) 0.3241(4) 0.6934(4) 0.0404(11) Uani 0.388(6) 1 d D . P A 2
H93A H 0.3974 0.3429 0.6827 0.048 Uiso 0.388(6) 1 calc R . P A 2
C98A C 0.5101(6) 0.3543(5) 0.7622(4) 0.0404(11) Uani 0.388(6) 1 d D . P A 2
H98A H 0.4889 0.3998 0.7987 0.048 Uiso 0.388(6) 1 calc R . P A 2
C97A C 0.5897(6) 0.3243(4) 0.7822(4) 0.0404(11) Uani 0.388(6) 1 d D . P A 2
H97A H 0.6221 0.3451 0.8324 0.048 Uiso 0.388(6) 1 calc R . P A 2
C96A C 0.6259(5) 0.2621(4) 0.7296(4) 0.0404(11) Uani 0.388(6) 1 d D . P A 2
H96A H 0.6832 0.2402 0.7436 0.048 Uiso 0.388(6) 1 calc R . P A 2
C94A C 0.4919(6) 0.2647(5) 0.6369(4) 0.0404(11) Uani 0.388(6) 1 d D . P A 2
H94A H 0.4581 0.2471 0.5873 0.048 Uiso 0.388(6) 1 calc R . P A 2
C95A C 0.5775(6) 0.2316(4) 0.6551(4) 0.0404(11) Uani 0.388(6) 1 d D . P A 2
H95A H 0.6018 0.1898 0.6182 0.048 Uiso 0.388(6) 1 calc R . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N1 2.0649(16) . ?
Zn1 N4 2.0607(15) . ?
Zn1 N6 2.1311(14) . ?
Zn1 N9 2.0274(15) . ?
Zn1 N7 2.2325(15) . ?
Zn2 N21 2.0318(15) . ?
Zn2 N18 2.1973(15) . ?
Zn2 N14 2.0410(16) . ?
Zn2 N16 2.0477(15) . ?
Zn2 N19 2.2769(15) . ?
N21 N22 1.353(2) . ?
N21 C86 1.344(2) . ?
N3 N4 1.372(2) . ?
N3 C22 1.360(2) . ?
N3 B1 1.553(3) . ?
N20 H20A 0.8800 . ?
N20 C79 1.382(2) . ?
N20 C85 1.352(2) . ?
N1 N2 1.373(2) . ?
N1 C14 1.344(2) . ?
N4 C24 1.338(2) . ?
N5 N6 1.383(2) . ?
N5 C32 1.356(2) . ?
N5 B1 1.548(2) . ?
N8 H8 0.8800 . ?
N8 C46 1.385(2) . ?
N8 C47 1.357(2) . ?
N13 N14 1.3746(19) . ?
N13 C70 1.359(2) . ?
N13 B2 1.556(2) . ?
N18 N17 1.376(2) . ?
N18 C62 1.349(2) . ?
N2 C12 1.356(2) . ?
N2 B1 1.561(2) . ?
N15 N16 1.377(2) . ?
N15 C50 1.359(2) . ?
N15 B2 1.559(3) . ?
N14 C72 1.346(2) . ?
N6 C34 1.346(2) . ?
N24 N23 1.372(2) . ?
N24 C86 1.318(2) . ?
N17 C60 1.358(2) . ?
N17 B2 1.547(2) . ?
N9 N10 1.356(2) . ?
N9 C48 1.346(2) . ?
N16 C52 1.341(2) . ?
N19 C84 1.388(2) . ?
N19 C85 1.321(2) . ?
N7 C41 1.389(2) . ?
N7 C47 1.315(2) . ?
N22 N23 1.310(2) . ?
N12 N11 1.362(2) . ?
N12 C48 1.321(2) . ?
C86 C85 1.452(2) . ?
C46 C41 1.407(2) . ?
C46 C45 1.396(3) . ?
C79 C84 1.407(2) . ?
C79 C80 1.395(2) . ?
N10 N11 1.314(2) . ?
C84 C83 1.396(2) . ?
C35 C40 1.392(3) . ?
C35 C34 1.475(2) . ?
C35 C36 1.404(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.400(2) . ?
C33 C32 1.376(3) . ?
C41 C42 1.397(3) . ?
C22 C23 1.380(3) . ?
C22 C21 1.497(3) . ?
C25 C24 1.472(3) . ?
C25 C30 1.396(3) . ?
C25 C26 1.390(3) . ?
C70 C71 1.380(3) . ?
C70 C69 1.501(2) . ?
C60 C61 1.384(3) . ?
C60 C59 1.497(3) . ?
C40 H40 0.9500 . ?
C40 C39 1.394(3) . ?
C62 C63 1.475(3) . ?
C62 C61 1.405(3) . ?
C14 C15 1.480(2) . ?
C14 C13 1.398(3) . ?
C63 C68 1.401(3) . ?
C63 C64 1.397(3) . ?
C72 C73 1.474(2) . ?
C72 C71 1.399(3) . ?
C83 H83 0.9500 . ?
C83 C82 1.382(3) . ?
C61 H61 0.9500 . ?
C73 C74 1.399(3) . ?
C73 C78 1.397(3) . ?
C50 C51 1.381(3) . ?
C50 C49 1.497(3) . ?
C47 C48 1.452(3) . ?
C32 C31 1.495(3) . ?
C71 H71 0.9500 . ?
C53 C52 1.476(3) . ?
C53 C54 1.396(3) . ?
C53 C58 1.396(3) . ?
C24 C23 1.405(2) . ?
C52 C51 1.404(3) . ?
C51 H51 0.9500 . ?
C36 H36 0.9500 . ?
C36 C37 1.388(3) . ?
C45 H45 0.9500 . ?
C45 C44 1.380(3) . ?
C68 H68 0.9500 . ?
C68 C67 1.389(3) . ?
C30 H30 0.9500 . ?
C30 C29 1.386(3) . ?
C64 H64 0.9500 . ?
C64 C65 1.388(3) . ?
C23 H23 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C54 H54 0.9500 . ?
C54 C55 1.384(3) . ?
C12 C13 1.381(3) . ?
C12 C11 1.492(3) . ?
C15 C16 1.397(3) . ?
C15 C20 1.394(3) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C44 H44 0.9500 . ?
C44 C43 1.411(3) . ?
C80 H80 0.9500 . ?
C80 C81 1.383(3) . ?
C42 H42 0.9500 . ?
C42 C43 1.384(3) . ?
C13 H13 0.9500 . ?
C65 H65 0.9500 . ?
C65 C66 1.389(3) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C81 H81 0.9500 . ?
C81 C82 1.405(3) . ?
C74 H74 0.9500 . ?
C74 C75 1.391(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.392(3) . ?
C43 H43 0.9500 . ?
C58 H58 0.9500 . ?
C58 C57 1.387(3) . ?
C39 H39 0.9500 . ?
C39 C38 1.390(3) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C55 H55 0.9500 . ?
C55 C56 1.388(3) . ?
C82 H82 0.9500 . ?
C16 H16 0.9500 . ?
C16 C17 1.387(3) . ?
C78 H78 0.9500 . ?
C78 C77 1.391(3) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C38 H38 0.9500 . ?
C38 C37 1.387(3) . ?
C57 H57 0.9500 . ?
C57 C56 1.389(3) . ?
C67 H67 0.9500 . ?
C67 C66 1.384(3) . ?
C20 H20 0.9500 . ?
C20 C19 1.398(3) . ?
C66 H66 0.9500 . ?
C37 H37 0.9500 . ?
C75 H75 0.9500 . ?
C75 C76 1.387(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.382(3) . ?
C29 H29 0.9500 . ?
C29 C28 1.381(3) . ?
C56 H56 0.9500 . ?
C77 H77 0.9500 . ?
C77 C76 1.387(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C101 H101 0.9500 . ?
C101 C99 1.389(4) 2_766 ?
C101 C100 1.390(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.379(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.385(3) . ?
C99 C101 1.389(4) 2_766 ?
C99 H99 0.9500 . ?
C99 C100 1.391(4) . ?
C19 H19 0.9500 . ?
B1 H1 1.0000 . ?
C100 H100 0.9500 . ?
C76 H76 0.9500 . ?
C28 H28 0.9500 . ?
B2 H2 1.0000 . ?
C98 H98 0.9500 . ?
C98 C97 1.378(6) . ?
C98 C93 1.359(6) . ?
C92 H92 0.9500 . ?
C92 C91 1.338(4) . ?
C92 C87 1.374(5) . ?
C91 H91 0.9500 . ?
C91 C90 1.360(4) . ?
C90 H90 0.9500 . ?
C90 C89 1.349(5) . ?
C95 H95 0.9500 . ?
C95 C96 1.410(6) . ?
C95 C94 1.400(6) . ?
C96 H96 0.9500 . ?
C96 C97 1.418(6) . ?
C94 H94 0.9500 . ?
C94 C93 1.379(6) . ?
C97 H97 0.9500 . ?
C93 H93 0.9500 . ?
C89 H89 0.9500 . ?
C89 C88 1.383(6) . ?
C87 H87 0.9500 . ?
C87 C88 1.399(6) . ?
C88 H88 0.9500 . ?
C93A H93A 0.9500 . ?
C93A C98A 1.330(9) . ?
C93A C94A 1.396(10) . ?
C98A H98A 0.9500 . ?
C98A C97A 1.320(9) . ?
C97A H97A 0.9500 . ?
C97A C96A 1.387(9) . ?
C96A H96A 0.9500 . ?
C96A C95A 1.410(9) . ?
C94A H94A 0.9500 . ?
C94A C95A 1.408(10) . ?
C95A H95A 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Zn1 N6 89.29(6) . . ?
N1 Zn1 N7 87.10(6) . . ?
N4 Zn1 N1 99.35(6) . . ?
N4 Zn1 N6 85.34(5) . . ?
N4 Zn1 N7 85.01(6) . . ?
N6 Zn1 N7 169.01(5) . . ?
N9 Zn1 N1 116.27(6) . . ?
N9 Zn1 N4 139.31(6) . . ?
N9 Zn1 N6 112.69(6) . . ?
N9 Zn1 N7 78.17(6) . . ?
N21 Zn2 N18 106.95(6) . . ?
N21 Zn2 N14 120.71(6) . . ?
N21 Zn2 N16 139.26(6) . . ?
N21 Zn2 N19 77.14(5) . . ?
N18 Zn2 N19 172.41(6) . . ?
N14 Zn2 N18 91.08(6) . . ?
N14 Zn2 N16 97.67(6) . . ?
N14 Zn2 N19 92.20(6) . . ?
N16 Zn2 N18 83.69(6) . . ?
N16 Zn2 N19 89.09(6) . . ?
N22 N21 Zn2 136.66(11) . . ?
C86 N21 Zn2 117.29(11) . . ?
C86 N21 N22 105.40(14) . . ?
N4 N3 B1 118.32(13) . . ?
C22 N3 N4 109.09(15) . . ?
C22 N3 B1 132.35(15) . . ?
C79 N20 H20A 126.9 . . ?
C85 N20 H20A 126.9 . . ?
C85 N20 C79 106.22(14) . . ?
N2 N1 Zn1 111.22(11) . . ?
C14 N1 Zn1 132.98(12) . . ?
C14 N1 N2 106.85(14) . . ?
N3 N4 Zn1 115.04(11) . . ?
C24 N4 Zn1 136.27(12) . . ?
C24 N4 N3 107.61(14) . . ?
N6 N5 B1 122.22(13) . . ?
C32 N5 N6 109.43(14) . . ?
C32 N5 B1 128.34(15) . . ?
C46 N8 H8 126.9 . . ?
C47 N8 H8 126.9 . . ?
C47 N8 C46 106.12(14) . . ?
N14 N13 B2 118.72(14) . . ?
C70 N13 N14 109.70(14) . . ?
C70 N13 B2 131.55(15) . . ?
N17 N18 Zn2 108.44(10) . . ?
C62 N18 Zn2 140.43(12) . . ?
C62 N18 N17 106.44(14) . . ?
N1 N2 B1 119.21(14) . . ?
C12 N2 N1 109.42(14) . . ?
C12 N2 B1 131.30(15) . . ?
N16 N15 B2 120.48(14) . . ?
C50 N15 N16 109.25(15) . . ?
C50 N15 B2 130.00(15) . . ?
N13 N14 Zn2 114.10(11) . . ?
C72 N14 Zn2 133.99(12) . . ?
C72 N14 N13 106.80(14) . . ?
N5 N6 Zn1 109.04(10) . . ?
C34 N6 Zn1 141.69(12) . . ?
C34 N6 N5 106.43(13) . . ?
C86 N24 N23 104.63(14) . . ?
N18 N17 B2 120.90(14) . . ?
C60 N17 N18 110.18(14) . . ?
C60 N17 B2 128.82(15) . . ?
N10 N9 Zn1 137.16(12) . . ?
C48 N9 Zn1 115.53(12) . . ?
C48 N9 N10 105.78(14) . . ?
N15 N16 Zn2 114.01(11) . . ?
C52 N16 Zn2 138.10(13) . . ?
C52 N16 N15 107.35(14) . . ?
C84 N19 Zn2 144.74(12) . . ?
C85 N19 Zn2 109.90(11) . . ?
C85 N19 C84 104.83(14) . . ?
C41 N7 Zn1 142.09(12) . . ?
C47 N7 Zn1 110.37(12) . . ?
C47 N7 C41 105.39(14) . . ?
N23 N22 N21 108.66(14) . . ?
N22 N23 N24 109.61(14) . . ?
C48 N12 N11 104.83(15) . . ?
N21 C86 C85 117.67(15) . . ?
N24 C86 N21 111.69(15) . . ?
N24 C86 C85 130.49(16) . . ?
N8 C46 C41 106.03(15) . . ?
N8 C46 C45 131.52(16) . . ?
C45 C46 C41 122.39(17) . . ?
N20 C79 C84 105.95(15) . . ?
N20 C79 C80 131.74(17) . . ?
C80 C79 C84 122.29(16) . . ?
N11 N10 N9 107.93(15) . . ?
N19 C84 C79 109.09(15) . . ?
N19 C84 C83 130.66(16) . . ?
C83 C84 C79 120.25(16) . . ?
C40 C35 C34 122.06(16) . . ?
C40 C35 C36 118.84(17) . . ?
C36 C35 C34 118.96(17) . . ?
C34 C33 H33 127.1 . . ?
C32 C33 H33 127.1 . . ?
C32 C33 C34 105.86(15) . . ?
N20 C85 C86 128.42(16) . . ?
N19 C85 N20 113.90(15) . . ?
N19 C85 C86 117.68(15) . . ?
N7 C41 C46 108.77(15) . . ?
N7 C41 C42 130.75(16) . . ?
C42 C41 C46 120.42(16) . . ?
N10 N11 N12 110.19(15) . . ?
N3 C22 C23 108.16(16) . . ?
N3 C22 C21 123.24(17) . . ?
C23 C22 C21 128.59(17) . . ?
C30 C25 C24 120.06(17) . . ?
C26 C25 C24 121.02(17) . . ?
C26 C25 C30 118.92(18) . . ?
N13 C70 C71 107.75(16) . . ?
N13 C70 C69 122.64(16) . . ?
C71 C70 C69 129.61(17) . . ?
N17 C60 C61 107.64(16) . . ?
N17 C60 C59 122.45(17) . . ?
C61 C60 C59 129.91(17) . . ?
C35 C40 H40 119.7 . . ?
C35 C40 C39 120.55(18) . . ?
C39 C40 H40 119.7 . . ?
N6 C34 C35 123.78(15) . . ?
N6 C34 C33 109.95(16) . . ?
C33 C34 C35 126.22(16) . . ?
N18 C62 C63 121.83(16) . . ?
N18 C62 C61 109.69(16) . . ?
C61 C62 C63 128.29(16) . . ?
N1 C14 C15 120.89(17) . . ?
N1 C14 C13 109.92(16) . . ?
C13 C14 C15 129.20(17) . . ?
C68 C63 C62 120.79(17) . . ?
C64 C63 C62 120.38(16) . . ?
C64 C63 C68 118.77(17) . . ?
N14 C72 C73 121.19(16) . . ?
N14 C72 C71 109.58(15) . . ?
C71 C72 C73 129.22(17) . . ?
C84 C83 H83 121.2 . . ?
C82 C83 C84 117.65(17) . . ?
C82 C83 H83 121.2 . . ?
C60 C61 C62 105.99(16) . . ?
C60 C61 H61 127.0 . . ?
C62 C61 H61 127.0 . . ?
C74 C73 C72 121.57(17) . . ?
C78 C73 C72 119.46(17) . . ?
C78 C73 C74 118.98(17) . . ?
N15 C50 C51 107.99(16) . . ?
N15 C50 C49 122.96(18) . . ?
C51 C50 C49 129.04(18) . . ?
N8 C47 C48 128.78(16) . . ?
N7 C47 N8 113.65(16) . . ?
N7 C47 C48 117.27(15) . . ?
N5 C32 C33 108.32(16) . . ?
N5 C32 C31 123.64(16) . . ?
C33 C32 C31 128.01(17) . . ?
C70 C71 C72 106.18(16) . . ?
C70 C71 H71 126.9 . . ?
C72 C71 H71 126.9 . . ?
C54 C53 C52 119.56(18) . . ?
C58 C53 C52 121.60(17) . . ?
C58 C53 C54 118.66(19) . . ?
N4 C24 C25 120.96(16) . . ?
N4 C24 C23 109.33(16) . . ?
C23 C24 C25 129.70(17) . . ?
N16 C52 C53 120.64(16) . . ?
N16 C52 C51 109.34(17) . . ?
C51 C52 C53 129.96(17) . . ?
C50 C51 C52 106.07(17) . . ?
C50 C51 H51 127.0 . . ?
C52 C51 H51 127.0 . . ?
C35 C36 H36 119.7 . . ?
C37 C36 C35 120.51(19) . . ?
C37 C36 H36 119.7 . . ?
N9 C48 C47 118.18(15) . . ?
N12 C48 N9 111.26(16) . . ?
N12 C48 C47 130.18(16) . . ?
C46 C45 H45 121.8 . . ?
C44 C45 C46 116.34(17) . . ?
C44 C45 H45 121.8 . . ?
C63 C68 H68 119.8 . . ?
C67 C68 C63 120.35(19) . . ?
C67 C68 H68 119.8 . . ?
C25 C30 H30 119.8 . . ?
C29 C30 C25 120.4(2) . . ?
C29 C30 H30 119.8 . . ?
C63 C64 H64 119.7 . . ?
C65 C64 C63 120.64(18) . . ?
C65 C64 H64 119.7 . . ?
C22 C23 C24 105.80(16) . . ?
C22 C23 H23 127.1 . . ?
C24 C23 H23 127.1 . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C53 C54 H54 119.8 . . ?
C55 C54 C53 120.4(2) . . ?
C55 C54 H54 119.8 . . ?
N2 C12 C13 108.25(17) . . ?
N2 C12 C11 122.82(17) . . ?
C13 C12 C11 128.92(18) . . ?
C16 C15 C14 120.56(17) . . ?
C20 C15 C14 120.15(19) . . ?
C20 C15 C16 119.28(18) . . ?
C60 C59 H59A 109.5 . . ?
C60 C59 H59B 109.5 . . ?
C60 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C45 C44 H44 119.0 . . ?
C45 C44 C43 122.00(17) . . ?
C43 C44 H44 119.0 . . ?
C79 C80 H80 121.7 . . ?
C81 C80 C79 116.52(17) . . ?
C81 C80 H80 121.7 . . ?
C41 C42 H42 121.3 . . ?
C43 C42 C41 117.44(17) . . ?
C43 C42 H42 121.3 . . ?
C14 C13 H13 127.2 . . ?
C12 C13 C14 105.56(17) . . ?
C12 C13 H13 127.2 . . ?
C64 C65 H65 120.0 . . ?
C64 C65 C66 120.0(2) . . ?
C66 C65 H65 120.0 . . ?
C32 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
C32 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C80 C81 H81 119.1 . . ?
C80 C81 C82 121.77(18) . . ?
C82 C81 H81 119.1 . . ?
C73 C74 H74 119.9 . . ?
C75 C74 C73 120.11(19) . . ?
C75 C74 H74 119.9 . . ?
C25 C26 H26 119.8 . . ?
C25 C26 C27 120.38(19) . . ?
C27 C26 H26 119.8 . . ?
C44 C43 H43 119.3 . . ?
C42 C43 C44 121.38(18) . . ?
C42 C43 H43 119.3 . . ?
C53 C58 H58 119.6 . . ?
C57 C58 C53 120.76(19) . . ?
C57 C58 H58 119.6 . . ?
C40 C39 H39 120.0 . . ?
C38 C39 C40 120.02(19) . . ?
C38 C39 H39 120.0 . . ?
C70 C69 H69A 109.5 . . ?
C70 C69 H69B 109.5 . . ?
C70 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C54 C55 H55 119.7 . . ?
C54 C55 C56 120.55(19) . . ?
C56 C55 H55 119.7 . . ?
C83 C82 C81 121.48(17) . . ?
C83 C82 H82 119.3 . . ?
C81 C82 H82 119.3 . . ?
C15 C16 H16 119.9 . . ?
C17 C16 C15 120.1(2) . . ?
C17 C16 H16 119.9 . . ?
C73 C78 H78 119.6 . . ?
C77 C78 C73 120.8(2) . . ?
C77 C78 H78 119.6 . . ?
C50 C49 H49A 109.5 . . ?
C50 C49 H49B 109.5 . . ?
C50 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C39 C38 H38 120.0 . . ?
C37 C38 C39 119.98(18) . . ?
C37 C38 H38 120.0 . . ?
C58 C57 H57 120.0 . . ?
C58 C57 C56 120.1(2) . . ?
C56 C57 H57 120.0 . . ?
C68 C67 H67 119.9 . . ?
C66 C67 C68 120.24(18) . . ?
C66 C67 H67 119.9 . . ?
C15 C20 H20 120.1 . . ?
C15 C20 C19 119.9(2) . . ?
C19 C20 H20 120.1 . . ?
C65 C66 H66 120.0 . . ?
C67 C66 C65 120.04(19) . . ?
C67 C66 H66 120.0 . . ?
C36 C37 H37 119.9 . . ?
C38 C37 C36 120.11(19) . . ?
C38 C37 H37 119.9 . . ?
C74 C75 H75 119.9 . . ?
C76 C75 C74 120.2(2) . . ?
C76 C75 H75 119.9 . . ?
C16 C17 H17 119.8 . . ?
C18 C17 C16 120.4(2) . . ?
C18 C17 H17 119.8 . . ?
C30 C29 H29 119.9 . . ?
C28 C29 C30 120.3(2) . . ?
C28 C29 H29 119.9 . . ?
C55 C56 C57 119.5(2) . . ?
C55 C56 H56 120.3 . . ?
C57 C56 H56 120.3 . . ?
C78 C77 H77 120.2 . . ?
C76 C77 C78 119.6(2) . . ?
C76 C77 H77 120.2 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C99 C101 H101 120.2 2_766 . ?
C99 C101 C100 119.6(2) 2_766 . ?
C100 C101 H101 120.2 . . ?
C17 C18 H18 119.9 . . ?
C19 C18 C17 120.1(2) . . ?
C19 C18 H18 119.9 . . ?
C26 C27 H27 119.9 . . ?
C28 C27 C26 120.1(2) . . ?
C28 C27 H27 119.9 . . ?
C101 C99 H99 119.5 2_766 . ?
C101 C99 C100 120.9(2) 2_766 . ?
C100 C99 H99 119.5 . . ?
C20 C19 H19 119.9 . . ?
C18 C19 C20 120.2(2) . . ?
C18 C19 H19 119.9 . . ?
N3 B1 N2 109.43(14) . . ?
N3 B1 H1 109.9 . . ?
N5 B1 N3 109.35(14) . . ?
N5 B1 N2 108.33(14) . . ?
N5 B1 H1 109.9 . . ?
N2 B1 H1 109.9 . . ?
C101 C100 C99 119.5(3) . . ?
C101 C100 H100 120.2 . . ?
C99 C100 H100 120.2 . . ?
C75 C76 H76 119.8 . . ?
C77 C76 C75 120.36(19) . . ?
C77 C76 H76 119.8 . . ?
C29 C28 C27 119.9(2) . . ?
C29 C28 H28 120.1 . . ?
C27 C28 H28 120.1 . . ?
N13 B2 N15 109.56(14) . . ?
N13 B2 H2 110.0 . . ?
N15 B2 H2 110.0 . . ?
N17 B2 N13 107.87(15) . . ?
N17 B2 N15 109.24(15) . . ?
N17 B2 H2 110.0 . . ?
C97 C98 H98 120.1 . . ?
C93 C98 H98 120.1 . . ?
C93 C98 C97 119.8(4) . . ?
C91 C92 H92 119.7 . . ?
C91 C92 C87 120.5(3) . . ?
C87 C92 H92 119.7 . . ?
C92 C91 H91 119.6 . . ?
C92 C91 C90 120.7(3) . . ?
C90 C91 H91 119.6 . . ?
C91 C90 H90 119.6 . . ?
C89 C90 C91 120.8(3) . . ?
C89 C90 H90 119.6 . . ?
C96 C95 H95 120.4 . . ?
C94 C95 H95 120.4 . . ?
C94 C95 C96 119.2(4) . . ?
C95 C96 H96 120.8 . . ?
C95 C96 C97 118.5(4) . . ?
C97 C96 H96 120.8 . . ?
C95 C94 H94 120.0 . . ?
C93 C94 C95 120.1(4) . . ?
C93 C94 H94 120.0 . . ?
C98 C97 C96 120.7(4) . . ?
C98 C97 H97 119.7 . . ?
C96 C97 H97 119.7 . . ?
C98 C93 C94 121.6(4) . . ?
C98 C93 H93 119.2 . . ?
C94 C93 H93 119.2 . . ?
C90 C89 H89 120.1 . . ?
C90 C89 C88 119.9(3) . . ?
C88 C89 H89 120.1 . . ?
C92 C87 H87 120.4 . . ?
C92 C87 C88 119.1(3) . . ?
C88 C87 H87 120.4 . . ?
C89 C88 C87 118.9(3) . . ?
C89 C88 H88 120.6 . . ?
C87 C88 H88 120.6 . . ?
C98A C93A H93A 119.9 . . ?
C98A C93A C94A 120.2(7) . . ?
C94A C93A H93A 119.9 . . ?
C93A C98A H98A 118.4 . . ?
C97A C98A C93A 123.3(8) . . ?
C97A C98A H98A 118.4 . . ?
C98A C97A H97A 120.1 . . ?
C98A C97A C96A 119.7(7) . . ?
C96A C97A H97A 120.1 . . ?
C97A C96A H96A 120.1 . . ?
C97A C96A C95A 119.8(7) . . ?
C95A C96A H96A 120.1 . . ?
C93A C94A H94A 120.7 . . ?
C93A C94A C95A 118.6(6) . . ?
C95A C94A H94A 120.7 . . ?
C96A C95A H95A 121.0 . . ?
C94A C95A C96A 118.1(6) . . ?
C94A C95A H95A 121.0 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: benzene/methanol/pentane'
####################################################################### 
# 
# 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_Tp_MePh_Zn_3a
_database_code_depnum_ccdc_archive 'CCDC 1999827'
loop_
_audit_author_name
_audit_author_address
'Benjamin Dick'
;University of California, San Diego
United States of America
;
_audit_update_record             
;
2020-04-28 deposited with the CCDC.	2020-06-17 downloaded from the CCDC.
;
_audit_creation_date             2020-01-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C39 H35 B N8 O2 S Zn, C6 H6'
_chemical_formula_sum            'C45 H41 B N8 O2 S Zn'
_chemical_formula_weight         834.10
_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'
S S 0.1246 0.1234 '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                   11.7747(6)
_cell_length_b                   12.2627(6)
_cell_length_c                   16.6658(8)
_cell_angle_alpha                88.998(2)
_cell_angle_beta                 71.4110(10)
_cell_angle_gamma                63.5020(10)
_cell_volume                     2019.04(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9922
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.35
_cell_measurement_theta_min      2.44
_shelx_estimated_absorpt_T_max   0.972
_shelx_estimated_absorpt_T_min   0.932
_exptl_absorpt_coefficient_mu    0.710
_exptl_absorpt_correction_T_max  0.4908
_exptl_absorpt_correction_T_min  0.4572
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0646 before and 0.0367 after correction. The Ratio of minimum to maximum transmission is 0.9315. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             868
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_av_unetI/netI     0.0335
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            25629
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.437
_diffrn_reflns_theta_min         1.303
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker APEX-II CCD'
_diffrn_detector_area_resol_mean 8.258
_diffrn_detector_type            'CCD Area Detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker APEX II Ultra'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Double Bounce Multilayer Mirrors'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Micro Focus Rotating Anode'
_diffrn_source_type              'Bruker TXS'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7093
_reflns_number_total             8307
_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 v8.38A (Bruker, 2017)'
_computing_data_collection       'APEX3 v2017.3-0 (Bruker, 2017)'
_computing_data_reduction        'SAINT v8.38A (Bruker, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.384
_refine_diff_density_min         -0.268
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     527
_refine_ls_number_reflns         8307
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0409
_refine_ls_R_factor_gt           0.0313
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0295P)²+0.9555P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0704
_refine_ls_wR_factor_ref         0.0742
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 B1(H1)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C23(H23), C16(H16), C27(H27), C26(H26), C13(H13), C18(H18), C20(H20),
 C35(H35), C10(H10), C17(H17), C28(H28), C36(H36), C38(H38), C30(H30), C29(H29),
  C8(H8), C9(H9), C19(H19), C37(H37), C6(H6), C7(H7), C41(H41), C40(H40),
 C42(H42), C43(H43), C44(H44), C45(H45)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C21(H21A,H21B,H21C), C11(H11A,H11B,H11C), C31(H31A,H31B,H31C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.41324(2) 0.36272(2) 0.32853(2) 0.01656(6) Uani 1 1 d . . . . .
S1 S 0.68956(4) 0.05702(4) 0.20565(3) 0.02344(11) Uani 1 1 d . . . . .
O1 O 0.42686(11) 0.44430(11) 0.22914(7) 0.0203(3) Uani 1 1 d . . . . .
O2 O 0.48544(13) 0.57309(11) 0.11507(8) 0.0288(3) Uani 1 1 d . . . . .
N2 N 0.24051(13) 0.50562(13) 0.43072(9) 0.0158(3) Uani 1 1 d . . . . .
N5 N 0.32120(13) 0.22230(13) 0.44495(9) 0.0168(3) Uani 1 1 d . . . . .
N1 N 0.21186(13) 0.44811(13) 0.50089(9) 0.0157(3) Uani 1 1 d . . . . .
N4 N 0.51912(14) 0.32762(13) 0.40871(9) 0.0174(3) Uani 1 1 d . . . . .
N6 N 0.33153(13) 0.24473(13) 0.36280(9) 0.0168(3) Uani 1 1 d . . . . .
N3 N 0.45400(14) 0.31026(13) 0.48848(9) 0.0173(3) Uani 1 1 d . . . . .
N7 N 0.59186(14) 0.20894(13) 0.22051(9) 0.0198(3) Uani 1 1 d . . . . .
N8 N 0.57084(15) 0.44319(13) 0.09541(10) 0.0222(3) Uani 1 1 d . . . . .
C14 C 0.63890(16) 0.31405(15) 0.40809(11) 0.0180(4) Uani 1 1 d . . . . .
C3 C 0.04126(17) 0.63475(16) 0.53035(11) 0.0190(4) Uani 1 1 d . . . . .
H3 H -0.0420 0.7062 0.5583 0.023 Uiso 1 1 calc R . . . .
C34 C 0.71377(16) 0.16883(16) 0.07437(11) 0.0188(4) Uani 1 1 d . . . . .
C15 C 0.73477(17) 0.32881(15) 0.33201(11) 0.0182(4) Uani 1 1 d . . . . .
C22 C 0.31234(17) 0.11654(16) 0.45651(11) 0.0203(4) Uani 1 1 d . . . . .
C4 C 0.13648(16) 0.62091(15) 0.44990(11) 0.0159(3) Uani 1 1 d . . . . .
C33 C 0.61348(16) 0.25575(16) 0.14921(11) 0.0183(4) Uani 1 1 d . . . . .
C2 C 0.09173(16) 0.52499(16) 0.56081(11) 0.0176(4) Uani 1 1 d . . . . .
C39 C 0.76607(17) 0.04944(16) 0.09677(11) 0.0207(4) Uani 1 1 d . . . . .
C23 C 0.31440(17) 0.07071(16) 0.38044(12) 0.0210(4) Uani 1 1 d . . . . .
H23 H 0.3084 -0.0019 0.3693 0.025 Uiso 1 1 calc R . . . .
C16 C 0.87378(17) 0.25618(16) 0.31220(12) 0.0227(4) Uani 1 1 d . . . . .
H16 H 0.9060 0.1983 0.3484 0.027 Uiso 1 1 calc R . . . .
C12 C 0.53268(17) 0.28628(15) 0.53721(11) 0.0195(4) Uani 1 1 d . . . . .
C5 C 0.13100(16) 0.71991(15) 0.39677(11) 0.0167(3) Uani 1 1 d . . . . .
C25 C 0.33069(16) 0.14956(16) 0.23407(11) 0.0190(4) Uani 1 1 d . . . . .
C32 C 0.52976(17) 0.39095(16) 0.15832(11) 0.0182(4) Uani 1 1 d . . . . .
C24 C 0.32713(16) 0.15312(15) 0.32322(11) 0.0176(4) Uani 1 1 d . . . . .
C27 C 0.29623(18) 0.25166(19) 0.11192(12) 0.0255(4) Uani 1 1 d . . . . .
H27 H 0.2741 0.3243 0.0858 0.031 Uiso 1 1 calc R . . . .
C26 C 0.29844(17) 0.25548(17) 0.19462(11) 0.0207(4) Uani 1 1 d . . . . .
H26 H 0.2778 0.3309 0.2247 0.025 Uiso 1 1 calc R . . . .
C13 C 0.65128(17) 0.28713(16) 0.48767(12) 0.0218(4) Uani 1 1 d . . . . .
H13 H 0.7263 0.2724 0.5044 0.026 Uiso 1 1 calc R . . . .
C18 C 0.91963(19) 0.35213(18) 0.18769(12) 0.0262(4) Uani 1 1 d . . . . .
H18 H 0.9824 0.3598 0.1384 0.031 Uiso 1 1 calc R . . . .
C1 C 0.03269(18) 0.48953(17) 0.64389(11) 0.0238(4) Uani 1 1 d . . . . .
H1A H 0.0277 0.4138 0.6330 0.036 Uiso 1 1 calc GR . . . .
H1B H -0.0584 0.5558 0.6747 0.036 Uiso 1 1 calc GR . . . .
H1C H 0.0900 0.4757 0.6785 0.036 Uiso 1 1 calc GR . . . .
C20 C 0.69029(18) 0.41453(17) 0.27883(12) 0.0236(4) Uani 1 1 d . . . . .
H20 H 0.5961 0.4659 0.2919 0.028 Uiso 1 1 calc R . . . .
C35 C 0.76261(17) 0.18527(17) -0.01124(11) 0.0217(4) Uani 1 1 d . . . . .
H35 H 0.7292 0.2651 -0.0276 0.026 Uiso 1 1 calc R . . . .
C10 C 0.22120(19) 0.70209(17) 0.31459(12) 0.0267(4) Uani 1 1 d . . . . .
H10 H 0.2891 0.6211 0.2881 0.032 Uiso 1 1 calc R . . . .
C17 C 0.96533(18) 0.26744(17) 0.24035(12) 0.0255(4) Uani 1 1 d . . . . .
H17 H 1.0597 0.2168 0.2273 0.031 Uiso 1 1 calc R . . . .
C28 C 0.32614(19) 0.1425(2) 0.06729(12) 0.0295(4) Uani 1 1 d . . . . .
H28 H 0.3238 0.1403 0.0109 0.035 Uiso 1 1 calc R . . . .
C36 C 0.85968(18) 0.08360(18) -0.07089(12) 0.0246(4) Uani 1 1 d . . . . .
H36 H 0.8932 0.0938 -0.1289 0.030 Uiso 1 1 calc R . . . .
C21 C 0.3035(2) 0.06550(17) 0.53914(12) 0.0272(4) Uani 1 1 d . . . . .
H21A H 0.3813 0.0539 0.5547 0.041 Uiso 1 1 calc GR . . . .
H21B H 0.3038 -0.0139 0.5327 0.041 Uiso 1 1 calc GR . . . .
H21C H 0.2197 0.1230 0.5842 0.041 Uiso 1 1 calc GR . . . .
C38 C 0.86512(18) -0.05355(17) 0.03565(12) 0.0246(4) Uani 1 1 d . . . . .
H38 H 0.9002 -0.1338 0.0512 0.030 Uiso 1 1 calc R . . . .
C11 C 0.48926(19) 0.26410(18) 0.62780(12) 0.0249(4) Uani 1 1 d . . . . .
H11A H 0.4017 0.3334 0.6606 0.037 Uiso 1 1 calc GR . . . .
H11B H 0.5568 0.2563 0.6530 0.037 Uiso 1 1 calc GR . . . .
H11C H 0.4809 0.1880 0.6292 0.037 Uiso 1 1 calc GR . . . .
C30 C 0.36206(17) 0.03976(17) 0.18771(12) 0.0245(4) Uani 1 1 d . . . . .
H30 H 0.3854 -0.0336 0.2130 0.029 Uiso 1 1 calc R . . . .
C29 C 0.35940(19) 0.03696(19) 0.10511(13) 0.0298(5) Uani 1 1 d . . . . .
H29 H 0.3806 -0.0382 0.0744 0.036 Uiso 1 1 calc R . . . .
C8 C 0.11619(18) 0.91891(17) 0.30665(12) 0.0252(4) Uani 1 1 d . . . . .
H8 H 0.1112 0.9860 0.2761 0.030 Uiso 1 1 calc R . . . .
C9 C 0.21377(19) 0.80054(17) 0.27061(12) 0.0280(4) Uani 1 1 d . . . . .
H9 H 0.2771 0.7860 0.2146 0.034 Uiso 1 1 calc R . . . .
C19 C 0.78219(19) 0.42565(18) 0.20704(13) 0.0275(4) Uani 1 1 d . . . . .
H19 H 0.7506 0.4841 0.1710 0.033 Uiso 1 1 calc R . . . .
C37 C 0.90978(18) -0.03443(17) -0.04768(12) 0.0257(4) Uani 1 1 d . . . . .
H37 H 0.9761 -0.1029 -0.0904 0.031 Uiso 1 1 calc R . . . .
C6 C 0.0327(2) 0.84047(17) 0.43289(13) 0.0296(4) Uani 1 1 d . . . . .
H6 H -0.0304 0.8557 0.4891 0.035 Uiso 1 1 calc R . . . .
C31 C 0.54935(19) 0.62740(18) 0.05234(13) 0.0281(4) Uani 1 1 d . . . . .
H31A H 0.5670 0.5908 -0.0049 0.042 Uiso 1 1 calc GR . . . .
H31B H 0.6351 0.6125 0.0583 0.042 Uiso 1 1 calc GR . . . .
H31C H 0.4900 0.7163 0.0604 0.042 Uiso 1 1 calc GR . . . .
C7 C 0.0254(2) 0.93812(18) 0.38840(14) 0.0355(5) Uani 1 1 d . . . . .
H7 H -0.0427 1.0193 0.4142 0.043 Uiso 1 1 calc R . . . .
C41 C 0.8352(2) -0.25005(19) 0.22007(13) 0.0348(5) Uani 1 1 d . . . . .
H41 H 0.7614 -0.2030 0.2707 0.042 Uiso 1 1 calc R . . . .
C40 C 0.9647(2) -0.2763(2) 0.21386(14) 0.0395(5) Uani 1 1 d . . . . .
H40 H 0.9795 -0.2463 0.2598 0.047 Uiso 1 1 calc R . . . .
C42 C 0.8120(2) -0.2914(2) 0.15356(14) 0.0383(5) Uani 1 1 d . . . . .
H42 H 0.7225 -0.2729 0.1583 0.046 Uiso 1 1 calc R . . . .
C43 C 0.9192(3) -0.3600(2) 0.08006(15) 0.0444(6) Uani 1 1 d . . . . .
H43 H 0.9037 -0.3885 0.0339 0.053 Uiso 1 1 calc R . . . .
B1 B 0.31314(19) 0.31789(18) 0.50908(13) 0.0173(4) Uani 1 1 d . . . . .
H1 H 0.2815 0.3004 0.5687 0.021 Uiso 1 1 calc R . . . .
C44 C 1.0497(2) -0.3871(2) 0.07376(16) 0.0466(6) Uani 1 1 d . . . . .
H44 H 1.1236 -0.4340 0.0231 0.056 Uiso 1 1 calc R . . . .
C45 C 1.0729(2) -0.3461(2) 0.14092(16) 0.0430(6) Uani 1 1 d . . . . .
H45 H 1.1624 -0.3657 0.1369 0.052 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 1.9200(12) . ?
Zn1 N2 2.1962(14) . ?
Zn1 N4 2.0219(14) . ?
Zn1 N6 2.0514(14) . ?
Zn1 N7 2.3209(14) . ?
S1 N7 1.6666(15) . ?
S1 C39 1.7326(18) . ?
O1 C32 1.303(2) . ?
O2 N8 1.4265(18) . ?
O2 C31 1.423(2) . ?
N2 N1 1.3823(19) . ?
N2 C4 1.350(2) . ?
N5 N6 1.3694(19) . ?
N5 C22 1.352(2) . ?
N5 B1 1.551(2) . ?
N1 C2 1.352(2) . ?
N1 B1 1.545(2) . ?
N4 N3 1.3736(19) . ?
N4 C14 1.341(2) . ?
N6 C24 1.341(2) . ?
N3 C12 1.354(2) . ?
N3 B1 1.542(2) . ?
N7 C33 1.311(2) . ?
N8 C32 1.294(2) . ?
C14 C15 1.475(2) . ?
C14 C13 1.398(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.401(2) . ?
C3 C2 1.370(2) . ?
C34 C33 1.439(2) . ?
C34 C39 1.409(2) . ?
C34 C35 1.406(2) . ?
C15 C16 1.395(2) . ?
C15 C20 1.392(2) . ?
C22 C23 1.385(2) . ?
C22 C21 1.495(2) . ?
C4 C5 1.480(2) . ?
C33 C32 1.483(2) . ?
C2 C1 1.491(2) . ?
C39 C38 1.402(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.401(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.385(3) . ?
C12 C13 1.382(2) . ?
C12 C11 1.494(2) . ?
C5 C10 1.388(2) . ?
C5 C6 1.396(2) . ?
C25 C24 1.474(2) . ?
C25 C26 1.397(3) . ?
C25 C30 1.399(2) . ?
C27 H27 0.9500 . ?
C27 C26 1.389(3) . ?
C27 C28 1.384(3) . ?
C26 H26 0.9500 . ?
C13 H13 0.9500 . ?
C18 H18 0.9500 . ?
C18 C17 1.382(3) . ?
C18 C19 1.382(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C20 H20 0.9500 . ?
C20 C19 1.386(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.377(3) . ?
C10 H10 0.9500 . ?
C10 C9 1.385(3) . ?
C17 H17 0.9500 . ?
C28 H28 0.9500 . ?
C28 C29 1.379(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.399(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C38 H38 0.9500 . ?
C38 C37 1.376(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C30 H30 0.9500 . ?
C30 C29 1.388(3) . ?
C29 H29 0.9500 . ?
C8 H8 0.9500 . ?
C8 C9 1.375(3) . ?
C8 C7 1.383(3) . ?
C9 H9 0.9500 . ?
C19 H19 0.9500 . ?
C37 H37 0.9500 . ?
C6 H6 0.9500 . ?
C6 C7 1.382(3) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C7 H7 0.9500 . ?
C41 H41 0.9500 . ?
C41 C40 1.379(3) . ?
C41 C42 1.377(3) . ?
C40 H40 0.9500 . ?
C40 C45 1.382(3) . ?
C42 H42 0.9500 . ?
C42 C43 1.379(3) . ?
C43 H43 0.9500 . ?
C43 C44 1.389(3) . ?
B1 H1 1.0000 . ?
C44 H44 0.9500 . ?
C44 C45 1.384(3) . ?
C45 H45 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 N2 104.23(5) . . ?
O1 Zn1 N4 129.56(5) . . ?
O1 Zn1 N6 129.25(5) . . ?
O1 Zn1 N7 76.27(5) . . ?
N2 Zn1 N7 178.31(5) . . ?
N4 Zn1 N2 87.55(5) . . ?
N4 Zn1 N6 99.08(6) . . ?
N4 Zn1 N7 93.36(5) . . ?
N6 Zn1 N2 89.54(5) . . ?
N6 Zn1 N7 88.92(5) . . ?
N7 S1 C39 93.68(8) . . ?
C32 O1 Zn1 120.97(11) . . ?
C31 O2 N8 106.78(13) . . ?
N1 N2 Zn1 107.08(9) . . ?
C4 N2 Zn1 145.80(12) . . ?
C4 N2 N1 105.65(13) . . ?
N6 N5 B1 119.33(13) . . ?
C22 N5 N6 109.93(14) . . ?
C22 N5 B1 130.63(15) . . ?
N2 N1 B1 122.39(13) . . ?
C2 N1 N2 110.53(13) . . ?
C2 N1 B1 126.88(14) . . ?
N3 N4 Zn1 113.95(10) . . ?
C14 N4 Zn1 138.98(12) . . ?
C14 N4 N3 107.06(14) . . ?
N5 N6 Zn1 111.16(10) . . ?
C24 N6 Zn1 137.00(12) . . ?
C24 N6 N5 107.14(13) . . ?
N4 N3 B1 119.66(13) . . ?
C12 N3 N4 109.76(13) . . ?
C12 N3 B1 130.57(15) . . ?
S1 N7 Zn1 138.63(8) . . ?
C33 N7 Zn1 109.08(11) . . ?
C33 N7 S1 112.01(12) . . ?
C32 N8 O2 109.24(14) . . ?
N4 C14 C15 121.54(15) . . ?
N4 C14 C13 109.32(15) . . ?
C13 C14 C15 129.13(15) . . ?
C4 C3 H3 126.7 . . ?
C2 C3 H3 126.7 . . ?
C2 C3 C4 106.54(15) . . ?
C39 C34 C33 109.55(15) . . ?
C35 C34 C33 131.21(16) . . ?
C35 C34 C39 119.24(16) . . ?
C16 C15 C14 119.94(16) . . ?
C20 C15 C14 121.62(15) . . ?
C20 C15 C16 118.44(17) . . ?
N5 C22 C23 107.56(15) . . ?
N5 C22 C21 122.67(16) . . ?
C23 C22 C21 129.77(16) . . ?
N2 C4 C3 109.72(15) . . ?
N2 C4 C5 124.52(15) . . ?
C3 C4 C5 125.56(15) . . ?
N7 C33 C34 115.53(15) . . ?
N7 C33 C32 114.59(15) . . ?
C34 C33 C32 129.88(16) . . ?
N1 C2 C3 107.53(15) . . ?
N1 C2 C1 123.30(15) . . ?
C3 C2 C1 129.16(16) . . ?
C34 C39 S1 109.22(13) . . ?
C38 C39 S1 129.18(15) . . ?
C38 C39 C34 121.59(17) . . ?
C22 C23 H23 127.0 . . ?
C22 C23 C24 106.07(15) . . ?
C24 C23 H23 127.0 . . ?
C15 C16 H16 119.6 . . ?
C17 C16 C15 120.77(17) . . ?
C17 C16 H16 119.6 . . ?
N3 C12 C13 107.53(15) . . ?
N3 C12 C11 122.58(15) . . ?
C13 C12 C11 129.90(16) . . ?
C10 C5 C4 124.47(15) . . ?
C10 C5 C6 117.42(17) . . ?
C6 C5 C4 118.04(16) . . ?
C26 C25 C24 121.43(16) . . ?
C26 C25 C30 118.23(17) . . ?
C30 C25 C24 120.30(16) . . ?
O1 C32 C33 117.12(15) . . ?
N8 C32 O1 127.31(16) . . ?
N8 C32 C33 115.52(15) . . ?
N6 C24 C23 109.30(15) . . ?
N6 C24 C25 122.16(15) . . ?
C23 C24 C25 128.50(16) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 H27 119.8 . . ?
C28 C27 C26 120.35(19) . . ?
C25 C26 H26 119.7 . . ?
C27 C26 C25 120.66(17) . . ?
C27 C26 H26 119.7 . . ?
C14 C13 H13 126.8 . . ?
C12 C13 C14 106.32(15) . . ?
C12 C13 H13 126.8 . . ?
C17 C18 H18 120.1 . . ?
C17 C18 C19 119.74(18) . . ?
C19 C18 H18 120.1 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C15 C20 H20 119.7 . . ?
C19 C20 C15 120.62(17) . . ?
C19 C20 H20 119.7 . . ?
C34 C35 H35 120.6 . . ?
C36 C35 C34 118.80(17) . . ?
C36 C35 H35 120.6 . . ?
C5 C10 H10 119.5 . . ?
C9 C10 C5 121.05(17) . . ?
C9 C10 H10 119.5 . . ?
C16 C17 H17 119.9 . . ?
C18 C17 C16 120.12(17) . . ?
C18 C17 H17 119.9 . . ?
C27 C28 H28 120.2 . . ?
C29 C28 C27 119.64(18) . . ?
C29 C28 H28 120.2 . . ?
C35 C36 H36 119.4 . . ?
C35 C36 C37 121.23(18) . . ?
C37 C36 H36 119.4 . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C39 C38 H38 121.1 . . ?
C37 C38 C39 117.70(17) . . ?
C37 C38 H38 121.1 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C25 C30 H30 119.7 . . ?
C29 C30 C25 120.65(18) . . ?
C29 C30 H30 119.7 . . ?
C28 C29 C30 120.46(18) . . ?
C28 C29 H29 119.8 . . ?
C30 C29 H29 119.8 . . ?
C9 C8 H8 120.7 . . ?
C9 C8 C7 118.56(18) . . ?
C7 C8 H8 120.7 . . ?
C10 C9 H9 119.5 . . ?
C8 C9 C10 121.07(18) . . ?
C8 C9 H9 119.5 . . ?
C18 C19 C20 120.29(18) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C36 C37 H37 119.3 . . ?
C38 C37 C36 121.44(17) . . ?
C38 C37 H37 119.3 . . ?
C5 C6 H6 119.4 . . ?
C7 C6 C5 121.19(18) . . ?
C7 C6 H6 119.4 . . ?
O2 C31 H31A 109.5 . . ?
O2 C31 H31B 109.5 . . ?
O2 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C8 C7 H7 119.6 . . ?
C6 C7 C8 120.71(18) . . ?
C6 C7 H7 119.6 . . ?
C40 C41 H41 119.7 . . ?
C42 C41 H41 119.7 . . ?
C42 C41 C40 120.6(2) . . ?
C41 C40 H40 120.0 . . ?
C41 C40 C45 120.1(2) . . ?
C45 C40 H40 120.0 . . ?
C41 C42 H42 120.1 . . ?
C41 C42 C43 119.8(2) . . ?
C43 C42 H42 120.1 . . ?
C42 C43 H43 120.1 . . ?
C42 C43 C44 119.7(2) . . ?
C44 C43 H43 120.1 . . ?
N5 B1 H1 109.6 . . ?
N1 B1 N5 108.81(13) . . ?
N1 B1 H1 109.6 . . ?
N3 B1 N5 109.65(13) . . ?
N3 B1 N1 109.62(14) . . ?
N3 B1 H1 109.6 . . ?
C43 C44 H44 119.8 . . ?
C45 C44 C43 120.3(2) . . ?
C45 C44 H44 119.8 . . ?
C40 C45 C44 119.4(2) . . ?
C40 C45 H45 120.3 . . ?
C44 C45 H45 120.3 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: benzene/pentane'
####################################################################### 
# 
# 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_Tp_MePh_Zn_3d
_database_code_depnum_ccdc_archive 'CCDC 1999825'
loop_
_audit_author_name
_audit_author_address
'Benjamin Dick'
;University of California, San Diego
United States of America
;
_audit_update_record             
;
2020-04-28 deposited with the CCDC.	2020-06-17 downloaded from the CCDC.
;
_audit_creation_date             2020-01-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C39 H32 B N9 O2 S Zn'
_chemical_formula_sum            'C39 H32 B N9 O2 S Zn'
_chemical_formula_weight         766.97
_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'
S S 0.1246 0.1234 '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                   11.3437(6)
_cell_length_b                   12.4724(6)
_cell_length_c                   13.2663(7)
_cell_angle_alpha                93.307(2)
_cell_angle_beta                 106.813(2)
_cell_angle_gamma                102.442(2)
_cell_volume                     1740.01(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5090
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.96
_cell_measurement_theta_min      2.18
_shelx_estimated_absorpt_T_max   0.953
_shelx_estimated_absorpt_T_min   0.908
_exptl_absorpt_coefficient_mu    0.817
_exptl_absorpt_correction_T_max  0.4906
_exptl_absorpt_correction_T_min  0.4537
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0439 before and 0.0367 after correction. The Ratio of minimum to maximum transmission is 0.9248. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_av_unetI/netI     0.0474
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            17297
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.121
_diffrn_reflns_theta_min         1.617
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker APEX-II CCD'
_diffrn_detector_area_resol_mean 8.258
_diffrn_detector_type            'CCD Area Detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker APEX II Ultra'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Double Bounce Multilayer Mirrors'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Micro Focus Rotating Anode'
_diffrn_source_type              'Bruker TXS'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5676
_reflns_number_total             6893
_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 v8.38A (Bruker, 2017)'
_computing_data_collection       'APEX3 v2017.3-0 (Bruker, 2017)'
_computing_data_reduction        'SAINT v8.38A (Bruker, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.369
_refine_diff_density_min         -0.313
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     481
_refine_ls_number_reflns         6893
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0474
_refine_ls_R_factor_gt           0.0337
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0263P)²+1.0729P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0700
_refine_ls_wR_factor_ref         0.0749
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 B1(H1)
2.b Aromatic/amide H refined with riding coordinates:
 C20(H20), C38(H38), C3(H3), C26(H26), C35(H35), C27(H27), C8(H8), C36(H36),
 C18(H18), C16(H16), C28(H28), C19(H19), C9(H9), C6(H6), C10(H10), C17(H17),
 C7(H7), C30(H30), C29(H29), C37(H37), C13(H13), C23(H23)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C11(H11A,H11B,H11C), C21(H21A,H21B,H21C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.23499(2) 0.27818(2) 0.70795(2) 0.01118(7) Uani 1 1 d . . . . .
S1 S 0.32684(5) 0.36736(4) 0.41477(4) 0.01609(12) Uani 1 1 d . . . . .
O2 O 0.45181(14) 0.20630(12) 0.90531(12) 0.0170(3) Uani 1 1 d . . . . .
O1 O 0.56060(14) 0.16576(12) 0.79489(12) 0.0182(3) Uani 1 1 d . . . . .
N8 N 0.38937(15) 0.22825(14) 0.72511(13) 0.0109(4) Uani 1 1 d . . . . .
N4 N 0.25233(16) 0.44054(14) 0.75670(13) 0.0120(4) Uani 1 1 d . . . . .
N6 N 0.08008(16) 0.25700(14) 0.57854(14) 0.0134(4) Uani 1 1 d . . . . .
N2 N 0.11352(15) 0.21953(14) 0.79256(14) 0.0122(4) Uani 1 1 d . . . . .
N3 N 0.13736(16) 0.46445(14) 0.75024(14) 0.0130(4) Uani 1 1 d . . . . .
N1 N 0.02390(15) 0.28072(14) 0.78365(14) 0.0123(4) Uani 1 1 d . . . . .
N5 N 0.00013(16) 0.32041(14) 0.59410(14) 0.0138(4) Uani 1 1 d . . . . .
N7 N 0.35298(16) 0.33135(14) 0.53689(14) 0.0142(4) Uani 1 1 d . . . . .
N9 N 0.55456(17) 0.18033(15) 0.68757(14) 0.0173(4) Uani 1 1 d . . . . .
C25 C 0.09607(19) 0.13470(17) 0.43349(17) 0.0146(5) Uani 1 1 d . . . . .
C15 C 0.47973(19) 0.53466(16) 0.83997(17) 0.0122(4) Uani 1 1 d . . . . .
C32 C 0.45302(19) 0.21784(16) 0.65355(16) 0.0119(4) Uani 1 1 d . . . . .
C5 C 0.18012(19) 0.07271(17) 0.89639(17) 0.0131(4) Uani 1 1 d . . . . .
C4 C 0.10290(19) 0.15438(17) 0.86789(16) 0.0127(4) Uani 1 1 d . . . . .
C20 C 0.5308(2) 0.48644(16) 0.77087(17) 0.0140(5) Uani 1 1 d . . . . .
H20 H 0.4766 0.4479 0.7041 0.017 Uiso 1 1 calc R . . . .
C14 C 0.34309(19) 0.52938(17) 0.81285(17) 0.0131(4) Uani 1 1 d . . . . .
C31 C 0.46196(19) 0.20161(16) 0.81696(17) 0.0132(4) Uani 1 1 d . . . . .
C34 C 0.45086(19) 0.21857(17) 0.45808(17) 0.0135(4) Uani 1 1 d . . . . .
C39 C 0.40197(19) 0.27437(17) 0.37261(17) 0.0139(5) Uani 1 1 d . . . . .
C24 C 0.03938(19) 0.21558(17) 0.47531(17) 0.0144(5) Uani 1 1 d . . . . .
C2 C -0.03897(19) 0.25477(17) 0.85509(17) 0.0139(5) Uani 1 1 d . . . . .
C38 C 0.4134(2) 0.24969(18) 0.27245(17) 0.0166(5) Uani 1 1 d . . . . .
H38 H 0.3780 0.2864 0.2145 0.020 Uiso 1 1 calc R . . . .
C3 C 0.00936(19) 0.17502(17) 0.90984(17) 0.0143(5) Uani 1 1 d . . . . .
H3 H -0.0160 0.1410 0.9650 0.017 Uiso 1 1 calc R . . . .
C26 C 0.14549(19) 0.05932(18) 0.49694(18) 0.0165(5) Uani 1 1 d . . . . .
H26 H 0.1452 0.0622 0.5686 0.020 Uiso 1 1 calc R . . . .
C22 C -0.0881(2) 0.32077(18) 0.49994(18) 0.0164(5) Uani 1 1 d . . . . .
C35 C 0.5161(2) 0.13764(17) 0.44371(18) 0.0163(5) Uani 1 1 d . . . . .
H35 H 0.5505 0.0997 0.5009 0.020 Uiso 1 1 calc R . . . .
C27 C 0.1951(2) -0.01975(18) 0.45654(18) 0.0194(5) Uani 1 1 d . . . . .
H27 H 0.2286 -0.0704 0.5007 0.023 Uiso 1 1 calc R . . . .
C8 C 0.3250(2) -0.08093(18) 0.95493(19) 0.0199(5) Uani 1 1 d . . . . .
H8 H 0.3760 -0.1320 0.9752 0.024 Uiso 1 1 calc R . . . .
C36 C 0.5290(2) 0.11465(18) 0.34547(18) 0.0189(5) Uani 1 1 d . . . . .
H36 H 0.5731 0.0604 0.3349 0.023 Uiso 1 1 calc R . . . .
C12 C 0.1573(2) 0.56670(17) 0.80225(17) 0.0155(5) Uani 1 1 d . . . . .
C18 C 0.7398(2) 0.55182(18) 0.89583(18) 0.0191(5) Uani 1 1 d . . . . .
H18 H 0.8285 0.5572 0.9151 0.023 Uiso 1 1 calc R . . . .
C33 C 0.41775(19) 0.25469(17) 0.54851(17) 0.0134(4) Uani 1 1 d . . . . .
C16 C 0.5607(2) 0.59292(17) 0.93737(17) 0.0151(5) Uani 1 1 d . . . . .
H16 H 0.5269 0.6267 0.9850 0.018 Uiso 1 1 calc R . . . .
C28 C 0.1959(2) -0.02510(19) 0.35227(19) 0.0221(5) Uani 1 1 d . . . . .
H28 H 0.2306 -0.0787 0.3249 0.027 Uiso 1 1 calc R . . . .
C19 C 0.6606(2) 0.49422(17) 0.79872(18) 0.0172(5) Uani 1 1 d . . . . .
H19 H 0.6949 0.4603 0.7516 0.021 Uiso 1 1 calc R . . . .
C9 C 0.2798(2) -0.06632(18) 0.84892(19) 0.0189(5) Uani 1 1 d . . . . .
H9 H 0.2989 -0.1084 0.7963 0.023 Uiso 1 1 calc R . . . .
C6 C 0.2238(2) 0.05613(18) 1.00191(18) 0.0181(5) Uani 1 1 d . . . . .
H6 H 0.2045 0.0978 1.0546 0.022 Uiso 1 1 calc R . . . .
C10 C 0.20662(19) 0.00980(17) 0.81953(17) 0.0144(5) Uani 1 1 d . . . . .
H10 H 0.1747 0.0188 0.7468 0.017 Uiso 1 1 calc R . . . .
C17 C 0.6902(2) 0.60139(18) 0.96450(18) 0.0178(5) Uani 1 1 d . . . . .
H17 H 0.7451 0.6414 1.0305 0.021 Uiso 1 1 calc R . . . .
C7 C 0.2952(2) -0.02072(18) 1.03108(19) 0.0224(5) Uani 1 1 d . . . . .
H7 H 0.3238 -0.0321 1.1034 0.027 Uiso 1 1 calc R . . . .
C30 C 0.0956(2) 0.12693(18) 0.32799(18) 0.0177(5) Uani 1 1 d . . . . .
H30 H 0.0605 0.1762 0.2830 0.021 Uiso 1 1 calc R . . . .
C29 C 0.1458(2) 0.04830(19) 0.28795(19) 0.0214(5) Uani 1 1 d . . . . .
H29 H 0.1459 0.0447 0.2162 0.026 Uiso 1 1 calc R . . . .
C37 C 0.4778(2) 0.17033(18) 0.26026(18) 0.0192(5) Uani 1 1 d . . . . .
H37 H 0.4879 0.1529 0.1930 0.023 Uiso 1 1 calc R . . . .
C1 C -0.1416(2) 0.30699(19) 0.86711(19) 0.0203(5) Uani 1 1 d . . . . .
H1A H -0.1061 0.3863 0.8915 0.030 Uiso 1 1 calc GR . . . .
H1B H -0.1780 0.2722 0.9192 0.030 Uiso 1 1 calc GR . . . .
H1C H -0.2080 0.2968 0.7985 0.030 Uiso 1 1 calc GR . . . .
C13 C 0.2865(2) 0.60982(18) 0.84230(18) 0.0164(5) Uani 1 1 d . . . . .
H13 H 0.3288 0.6804 0.8821 0.020 Uiso 1 1 calc R . . . .
C23 C -0.0658(2) 0.25568(18) 0.42338(18) 0.0175(5) Uani 1 1 d . . . . .
H23 H -0.1125 0.2409 0.3499 0.021 Uiso 1 1 calc R . . . .
C11 C 0.0517(2) 0.61608(19) 0.8126(2) 0.0226(5) Uani 1 1 d . . . . .
H11A H -0.0117 0.6085 0.7428 0.034 Uiso 1 1 calc GR . . . .
H11B H 0.0857 0.6947 0.8407 0.034 Uiso 1 1 calc GR . . . .
H11C H 0.0121 0.5774 0.8612 0.034 Uiso 1 1 calc GR . . . .
C21 C -0.1891(2) 0.3838(2) 0.48899(19) 0.0241(5) Uani 1 1 d . . . . .
H21A H -0.2411 0.3573 0.5342 0.036 Uiso 1 1 calc GR . . . .
H21B H -0.2430 0.3724 0.4148 0.036 Uiso 1 1 calc GR . . . .
H21C H -0.1491 0.4629 0.5108 0.036 Uiso 1 1 calc GR . . . .
B1 B 0.0137(2) 0.3712(2) 0.7075(2) 0.0141(5) Uani 1 1 d . . . . .
H1 H -0.0613 0.4016 0.7064 0.017 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N8 1.9396(16) . ?
Zn1 N4 2.0399(17) . ?
Zn1 N6 2.0267(17) . ?
Zn1 N2 2.0612(17) . ?
S1 N7 1.6667(18) . ?
S1 C39 1.735(2) . ?
O2 C31 1.210(3) . ?
O1 N9 1.429(2) . ?
O1 C31 1.389(2) . ?
N8 C32 1.365(3) . ?
N8 C31 1.363(3) . ?
N4 N3 1.379(2) . ?
N4 C14 1.346(3) . ?
N6 N5 1.374(2) . ?
N6 C24 1.344(3) . ?
N2 N1 1.380(2) . ?
N2 C4 1.340(3) . ?
N3 C12 1.356(3) . ?
N3 B1 1.550(3) . ?
N1 C2 1.356(3) . ?
N1 B1 1.558(3) . ?
N5 C22 1.357(3) . ?
N5 B1 1.550(3) . ?
N7 C33 1.316(3) . ?
N9 C32 1.306(3) . ?
C25 C24 1.470(3) . ?
C25 C26 1.397(3) . ?
C25 C30 1.396(3) . ?
C15 C20 1.390(3) . ?
C15 C14 1.472(3) . ?
C15 C16 1.400(3) . ?
C32 C33 1.464(3) . ?
C5 C4 1.478(3) . ?
C5 C6 1.387(3) . ?
C5 C10 1.390(3) . ?
C4 C3 1.394(3) . ?
C20 H20 0.9500 . ?
C20 C19 1.390(3) . ?
C14 C13 1.396(3) . ?
C34 C39 1.404(3) . ?
C34 C35 1.409(3) . ?
C34 C33 1.433(3) . ?
C39 C38 1.396(3) . ?
C24 C23 1.404(3) . ?
C2 C3 1.380(3) . ?
C2 C1 1.492(3) . ?
C38 H38 0.9500 . ?
C38 C37 1.379(3) . ?
C3 H3 0.9500 . ?
C26 H26 0.9500 . ?
C26 C27 1.389(3) . ?
C22 C23 1.377(3) . ?
C22 C21 1.502(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.374(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.384(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.388(3) . ?
C8 C7 1.385(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.408(3) . ?
C12 C13 1.377(3) . ?
C12 C11 1.495(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.389(3) . ?
C18 C17 1.382(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.387(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.387(3) . ?
C19 H19 0.9500 . ?
C9 H9 0.9500 . ?
C9 C10 1.392(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.386(3) . ?
C10 H10 0.9500 . ?
C17 H17 0.9500 . ?
C7 H7 0.9500 . ?
C30 H30 0.9500 . ?
C30 C29 1.387(3) . ?
C29 H29 0.9500 . ?
C37 H37 0.9500 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C13 H13 0.9500 . ?
C23 H23 0.9500 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
B1 H1 1.0000 . ?

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
N8 Zn1 N4 117.89(7) . . ?
N8 Zn1 N6 129.73(7) . . ?
N8 Zn1 N2 120.66(7) . . ?
N4 Zn1 N2 94.15(7) . . ?
N6 Zn1 N4 98.01(7) . . ?
N6 Zn1 N2 87.76(7) . . ?
N7 S1 C39 94.63(10) . . ?
C31 O1 N9 108.50(15) . . ?
C32 N8 Zn1 129.28(13) . . ?
C31 N8 Zn1 125.60(14) . . ?
C31 N8 C32 105.02(16) . . ?
N3 N4 Zn1 112.92(12) . . ?
C14 N4 Zn1 138.87(14) . . ?
C14 N4 N3 106.64(16) . . ?
N5 N6 Zn1 111.35(13) . . ?
C24 N6 Zn1 139.79(15) . . ?
C24 N6 N5 107.58(16) . . ?
N1 N2 Zn1 110.68(12) . . ?
C4 N2 Zn1 141.27(14) . . ?
C4 N2 N1 106.78(17) . . ?
N4 N3 B1 119.40(16) . . ?
C12 N3 N4 109.68(17) . . ?
C12 N3 B1 129.80(18) . . ?
N2 N1 B1 121.24(17) . . ?
C2 N1 N2 109.44(16) . . ?
C2 N1 B1 129.10(17) . . ?
N6 N5 B1 120.42(16) . . ?
C22 N5 N6 109.23(17) . . ?
C22 N5 B1 130.20(18) . . ?
C33 N7 S1 110.41(15) . . ?
C32 N9 O1 102.96(16) . . ?
C26 C25 C24 120.6(2) . . ?
C30 C25 C24 121.05(19) . . ?
C30 C25 C26 118.2(2) . . ?
C20 C15 C14 122.13(19) . . ?
C20 C15 C16 119.26(19) . . ?
C16 C15 C14 118.59(19) . . ?
N8 C32 C33 122.98(18) . . ?
N9 C32 N8 115.55(18) . . ?
N9 C32 C33 121.27(19) . . ?
C6 C5 C4 119.2(2) . . ?
C6 C5 C10 119.30(19) . . ?
C10 C5 C4 121.50(19) . . ?
N2 C4 C5 122.48(19) . . ?
N2 C4 C3 109.81(18) . . ?
C3 C4 C5 127.69(19) . . ?
C15 C20 H20 119.7 . . ?
C19 C20 C15 120.5(2) . . ?
C19 C20 H20 119.7 . . ?
N4 C14 C15 123.21(18) . . ?
N4 C14 C13 109.46(18) . . ?
C13 C14 C15 127.29(19) . . ?
O2 C31 O1 121.65(19) . . ?
O2 C31 N8 130.7(2) . . ?
N8 C31 O1 107.65(18) . . ?
C39 C34 C35 119.5(2) . . ?
C39 C34 C33 109.69(19) . . ?
C35 C34 C33 130.7(2) . . ?
C34 C39 S1 108.56(16) . . ?
C38 C39 S1 129.80(17) . . ?
C38 C39 C34 121.6(2) . . ?
N6 C24 C25 121.77(18) . . ?
N6 C24 C23 108.77(19) . . ?
C23 C24 C25 129.3(2) . . ?
N1 C2 C3 107.80(18) . . ?
N1 C2 C1 123.23(19) . . ?
C3 C2 C1 129.0(2) . . ?
C39 C38 H38 121.1 . . ?
C37 C38 C39 117.9(2) . . ?
C37 C38 H38 121.1 . . ?
C4 C3 H3 126.9 . . ?
C2 C3 C4 106.15(19) . . ?
C2 C3 H3 126.9 . . ?
C25 C26 H26 119.6 . . ?
C27 C26 C25 120.8(2) . . ?
C27 C26 H26 119.6 . . ?
N5 C22 C23 107.94(19) . . ?
N5 C22 C21 122.8(2) . . ?
C23 C22 C21 129.3(2) . . ?
C34 C35 H35 120.6 . . ?
C36 C35 C34 118.8(2) . . ?
C36 C35 H35 120.6 . . ?
C26 C27 H27 119.9 . . ?
C28 C27 C26 120.3(2) . . ?
C28 C27 H27 119.9 . . ?
C9 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
C7 C8 C9 119.7(2) . . ?
C35 C36 H36 119.5 . . ?
C35 C36 C37 120.9(2) . . ?
C37 C36 H36 119.5 . . ?
N3 C12 C13 107.72(19) . . ?
N3 C12 C11 123.0(2) . . ?
C13 C12 C11 129.3(2) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C17 C18 C19 120.3(2) . . ?
N7 C33 C32 116.85(19) . . ?
N7 C33 C34 116.66(19) . . ?
C34 C33 C32 126.45(19) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 120.1(2) . . ?
C17 C16 H16 120.0 . . ?
C27 C28 H28 120.2 . . ?
C27 C28 C29 119.6(2) . . ?
C29 C28 H28 120.2 . . ?
C20 C19 H19 120.2 . . ?
C18 C19 C20 119.6(2) . . ?
C18 C19 H19 120.2 . . ?
C8 C9 H9 119.9 . . ?
C8 C9 C10 120.1(2) . . ?
C10 C9 H9 119.9 . . ?
C5 C6 H6 119.7 . . ?
C7 C6 C5 120.6(2) . . ?
C7 C6 H6 119.7 . . ?
C5 C10 C9 120.1(2) . . ?
C5 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C18 C17 C16 120.2(2) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C8 C7 C6 120.1(2) . . ?
C8 C7 H7 119.9 . . ?
C6 C7 H7 119.9 . . ?
C25 C30 H30 119.6 . . ?
C29 C30 C25 120.9(2) . . ?
C29 C30 H30 119.6 . . ?
C28 C29 C30 120.2(2) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 H29 119.9 . . ?
C38 C37 C36 121.3(2) . . ?
C38 C37 H37 119.4 . . ?
C36 C37 H37 119.4 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C14 C13 H13 126.8 . . ?
C12 C13 C14 106.49(19) . . ?
C12 C13 H13 126.8 . . ?
C24 C23 H23 126.8 . . ?
C22 C23 C24 106.45(19) . . ?
C22 C23 H23 126.8 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N3 B1 N1 107.48(17) . . ?
N3 B1 N5 109.93(18) . . ?
N3 B1 H1 109.9 . . ?
N1 B1 H1 109.9 . . ?
N5 B1 N1 109.59(17) . . ?
N5 B1 H1 109.9 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: benzene/methanol/pentane'
####################################################################### 
# 
# 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_Tp_MePh_Zn_3b
_database_code_depnum_ccdc_archive 'CCDC 1999828'
loop_
_audit_author_name
_audit_author_address
'Benjamin Dick'
;University of California, San Diego
United States of America
;
_audit_update_record             
;
2020-04-28 deposited with the CCDC.	2020-06-17 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT420_Tp_MePh_Zn_3b       
;
PROBLEM: D-H Without Acceptor       O3       --H3A      .     Please Check
RESPONSE: From disordered solvent.
;
# Added during the CSD deposition process: Tuesday 28 April 2020 07:44 PM
# end Validation Reply Form

_audit_creation_date             2020-02-03
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H33 B N8 O2 S Zn, C H4 O'
_chemical_formula_sum            'C39 H37 B N8 O3 S Zn'
_chemical_formula_weight         774.00
_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'
S S 0.1246 0.1234 '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                   11.767(3)
_cell_length_b                   13.044(3)
_cell_length_c                   14.552(4)
_cell_angle_alpha                110.451(4)
_cell_angle_beta                 94.891(5)
_cell_angle_gamma                107.004(4)
_cell_volume                     1957.2(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6677
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.07
_cell_measurement_theta_min      2.64
_shelx_estimated_absorpt_T_max   0.868
_shelx_estimated_absorpt_T_min   0.594
_exptl_absorpt_coefficient_mu    0.728
_exptl_absorpt_correction_T_max  0.4901
_exptl_absorpt_correction_T_min  0.3606
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0884 before and 0.0588 after correction. The Ratio of minimum to maximum transmission is 0.7358. 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    1.313
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Plate
_exptl_crystal_F_000             804
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0649
_diffrn_reflns_av_unetI/netI     0.0718
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            25764
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.422
_diffrn_reflns_theta_min         1.527
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker APEX CCD'
_diffrn_detector_area_resol_mean 8.0
_diffrn_detector_type            'CCD Area Detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker X8 APEX'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_source_type              fine-focus
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5211
_reflns_number_total             7168
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       'APEX2 v2013.6-2 (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2008)'
_refine_diff_density_max         1.330
_refine_diff_density_min         -0.953
_refine_diff_density_rms         0.099
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     486
_refine_ls_number_reflns         7168
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0868
_refine_ls_R_factor_gt           0.0585
_refine_ls_restrained_S_all      1.033
_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)+(0.0837P)²+2.4530P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1461
_refine_ls_wR_factor_ref         0.1613
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 B1(H1)
2.b Aromatic/amide H refined with riding coordinates:
 C23(H23), C10(H10), C13(H13), C6(H6), C20(H20), C3(H3), C30(H30), C16(H16),
 C26(H26), C34(H34), C7(H7A), C8(H8), C9(H9), C35(H35), C36(H36), C37(H37),
 C19(H19), C28(H28), C17(H17), C27(H27), C29(H29), C18(H18)
2.c Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C1(H1A,H1B,H1C), C11(H11A,H11B,H11C), C39(H39A,H39B,H39C)
2.d Idealised tetrahedral OH refined as rotating group:
 O3(H3A)
;
_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 0.26021(4) 0.66746(4) 0.34644(4) 0.01870(16) Uani 1 1 d . . . . .
S1 S 0.20833(10) 0.95533(10) 0.05525(9) 0.0305(3) Uani 1 1 d . . . . .
O1 O 0.2303(2) 0.8069(2) 0.3159(2) 0.0212(6) Uani 1 1 d . . . . .
N5 N 0.2991(3) 0.5212(3) 0.4527(3) 0.0196(8) Uani 1 1 d . . . . .
N2 N 0.4195(3) 0.7560(3) 0.4534(3) 0.0170(7) Uani 1 1 d . . . . .
N1 N 0.4078(3) 0.7382(3) 0.5401(3) 0.0195(8) Uani 1 1 d . . . . .
N3 N 0.1810(3) 0.6502(3) 0.5246(3) 0.0175(7) Uani 1 1 d . . . . .
N4 N 0.1418(3) 0.6669(3) 0.4420(3) 0.0187(7) Uani 1 1 d . . . . .
N6 N 0.2619(3) 0.5042(3) 0.3561(3) 0.0182(7) Uani 1 1 d . . . . .
N7 N 0.2398(3) 0.6903(3) 0.1639(3) 0.0229(8) Uani 1 1 d . . . . .
H7 H 0.247(4) 0.666(4) 0.095(3) 0.027 Uiso 1 1 d R . . . .
N8 N 0.2497(3) 0.8655(3) 0.0974(3) 0.0285(9) Uani 1 1 d . . . . .
C22 C 0.3223(3) 0.4260(3) 0.4566(3) 0.0197(9) Uani 1 1 d . . . . .
C24 C 0.2604(3) 0.3983(3) 0.2983(3) 0.0200(9) Uani 1 1 d . . . . .
C12 C 0.0986(3) 0.6533(3) 0.5839(3) 0.0219(9) Uani 1 1 d . . . . .
C23 C 0.2975(3) 0.3467(3) 0.3599(3) 0.0225(9) Uani 1 1 d . . . . .
H23 H 0.304132 0.271431 0.338617 0.027 Uiso 1 1 calc R . . . .
C31 C 0.2282(3) 0.7850(3) 0.2240(3) 0.0178(9) Uani 1 1 d . . . . .
C5 C 0.5670(3) 0.8938(3) 0.4026(3) 0.0194(9) Uani 1 1 d . . . . .
C2 C 0.4991(3) 0.8195(3) 0.6166(3) 0.0215(9) Uani 1 1 d . . . . .
C33 C 0.1361(3) 0.9392(3) 0.2120(3) 0.0226(9) Uani 1 1 d . . . . .
C14 C 0.0334(3) 0.6805(3) 0.4500(3) 0.0202(9) Uani 1 1 d . . . . .
C32 C 0.2070(3) 0.8644(3) 0.1779(3) 0.0218(9) Uani 1 1 d . . . . .
C15 C -0.0408(3) 0.6953(3) 0.3725(3) 0.0223(9) Uani 1 1 d . . . . .
C25 C 0.2205(4) 0.3457(3) 0.1887(3) 0.0254(10) Uani 1 1 d . . . . .
O3 O 0.3030(5) 0.6206(4) -0.0223(3) 0.0678(13) Uani 1 1 d . . . . .
H3A H 0.366432 0.605767 -0.011615 0.102 Uiso 1 1 calc GR . . . .
C10 C 0.5235(3) 0.8323(4) 0.3006(3) 0.0229(9) Uani 1 1 d . . . . .
H10 H 0.459537 0.759084 0.277103 0.028 Uiso 1 1 calc R . . . .
C13 C 0.0044(3) 0.6737(3) 0.5389(3) 0.0235(10) Uani 1 1 d . . . . .
H13 H -0.066082 0.681539 0.563573 0.028 Uiso 1 1 calc R . . . .
C6 C 0.6629(3) 1.0011(3) 0.4356(4) 0.0241(10) Uani 1 1 d . . . . .
H6 H 0.694308 1.045481 0.505338 0.029 Uiso 1 1 calc R . . . .
C4 C 0.5214(3) 0.8489(3) 0.4770(3) 0.0187(9) Uani 1 1 d . . . . .
C20 C -0.0468(4) 0.6373(4) 0.2711(3) 0.0264(10) Uani 1 1 d . . . . .
H20 H 0.002777 0.591090 0.250514 0.032 Uiso 1 1 calc R . . . .
C3 C 0.5731(3) 0.8901(3) 0.5779(3) 0.0221(9) Uani 1 1 d . . . . .
H3 H 0.645485 0.954595 0.613464 0.027 Uiso 1 1 calc R . . . .
C30 C 0.1207(4) 0.3584(4) 0.1409(3) 0.0271(10) Uani 1 1 d . . . . .
H30 H 0.080614 0.406601 0.179256 0.033 Uiso 1 1 calc R . . . .
C38 C 0.1271(4) 0.9951(3) 0.1469(3) 0.0238(10) Uani 1 1 d . . . . .
C16 C -0.1130(4) 0.7643(4) 0.4013(4) 0.0268(10) Uani 1 1 d . . . . .
H16 H -0.109805 0.804991 0.470427 0.032 Uiso 1 1 calc R . . . .
C26 C 0.2780(4) 0.2759(3) 0.1310(3) 0.0275(10) Uani 1 1 d . . . . .
H26 H 0.345996 0.266227 0.162480 0.033 Uiso 1 1 calc R . . . .
C34 C 0.0757(3) 0.9552(4) 0.2908(3) 0.0238(10) Uani 1 1 d . . . . .
H34 H 0.080687 0.917071 0.335155 0.029 Uiso 1 1 calc R . . . .
C21 C 0.3688(4) 0.4191(4) 0.5524(3) 0.0257(10) Uani 1 1 d . . . . .
H21A H 0.443687 0.485544 0.588547 0.039 Uiso 1 1 calc GR . . . .
H21B H 0.385603 0.346347 0.537372 0.039 Uiso 1 1 calc GR . . . .
H21C H 0.307527 0.420966 0.593928 0.039 Uiso 1 1 calc GR . . . .
C1 C 0.5085(4) 0.8266(4) 0.7208(3) 0.0289(10) Uani 1 1 d . . . . .
H1A H 0.443758 0.851833 0.748843 0.043 Uiso 1 1 calc GR . . . .
H1B H 0.587712 0.882944 0.761376 0.043 Uiso 1 1 calc GR . . . .
H1C H 0.500130 0.749799 0.721169 0.043 Uiso 1 1 calc GR . . . .
C7 C 0.7115(4) 1.0422(4) 0.3672(4) 0.0274(10) Uani 1 1 d . . . . .
H7A H 0.776866 1.114384 0.390339 0.033 Uiso 1 1 calc R . . . .
C8 C 0.6669(4) 0.9804(4) 0.2659(4) 0.0290(11) Uani 1 1 d . . . . .
H8 H 0.701302 1.009465 0.219382 0.035 Uiso 1 1 calc R . . . .
C9 C 0.5707(4) 0.8744(4) 0.2319(4) 0.0295(10) Uani 1 1 d . . . . .
H9 H 0.537907 0.831656 0.162164 0.035 Uiso 1 1 calc R . . . .
C35 C 0.0080(4) 1.0278(4) 0.3033(4) 0.0304(11) Uani 1 1 d . . . . .
H35 H -0.032773 1.040793 0.357631 0.037 Uiso 1 1 calc R . . . .
C11 C 0.1149(4) 0.6392(4) 0.6808(3) 0.0290(10) Uani 1 1 d . . . . .
H11A H 0.122480 0.562916 0.668842 0.044 Uiso 1 1 calc GR . . . .
H11B H 0.044425 0.644391 0.711012 0.044 Uiso 1 1 calc GR . . . .
H11C H 0.188630 0.700842 0.726402 0.044 Uiso 1 1 calc GR . . . .
C36 C -0.0012(4) 1.0822(4) 0.2375(4) 0.0330(12) Uani 1 1 d . . . . .
H36 H -0.049075 1.130987 0.247651 0.040 Uiso 1 1 calc R . . . .
C37 C 0.0564(4) 1.0678(4) 0.1587(4) 0.0288(11) Uani 1 1 d . . . . .
H37 H 0.049226 1.105013 0.113922 0.035 Uiso 1 1 calc R . . . .
C19 C -0.1247(4) 0.6464(4) 0.1995(4) 0.0323(11) Uani 1 1 d . . . . .
H19 H -0.128875 0.606010 0.130168 0.039 Uiso 1 1 calc R . . . .
C28 C 0.1383(4) 0.2317(4) -0.0177(4) 0.0349(12) Uani 1 1 d . . . . .
H28 H 0.109283 0.191807 -0.088142 0.042 Uiso 1 1 calc R . . . .
C17 C -0.1891(4) 0.7732(4) 0.3290(4) 0.0321(11) Uani 1 1 d . . . . .
H17 H -0.237429 0.820886 0.348954 0.038 Uiso 1 1 calc R . . . .
C27 C 0.2378(4) 0.2198(4) 0.0278(4) 0.0343(11) Uani 1 1 d . . . . .
H27 H 0.278947 0.173285 -0.011185 0.041 Uiso 1 1 calc R . . . .
C29 C 0.0800(4) 0.3017(4) 0.0387(4) 0.0358(12) Uani 1 1 d . . . . .
H29 H 0.011722 0.310605 0.006745 0.043 Uiso 1 1 calc R . . . .
C18 C -0.1960(4) 0.7144(4) 0.2293(4) 0.0338(12) Uani 1 1 d . . . . .
H18 H -0.249885 0.720343 0.180412 0.041 Uiso 1 1 calc R . . . .
B1 B 0.3042(4) 0.6316(4) 0.5391(4) 0.0195(10) Uani 1 1 d . . . . .
H1 H 0.319299 0.622646 0.604123 0.023 Uiso 1 1 calc R . . . .
C39 C 0.3104(13) 0.6688(8) -0.0951(6) 0.164(6) Uani 1 1 d . . . . .
H39A H 0.228393 0.656236 -0.127885 0.245 Uiso 1 1 calc GR . . . .
H39B H 0.351793 0.631233 -0.145281 0.245 Uiso 1 1 calc GR . . . .
H39C H 0.356332 0.752670 -0.062942 0.245 Uiso 1 1 calc GR . . . .
O2 O 0.2560(2) 0.6119(2) 0.2025(2) 0.0235(7) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 2.132(3) . ?
Zn1 N2 2.062(3) . ?
Zn1 N4 2.051(3) . ?
Zn1 N6 2.188(3) . ?
Zn1 O2 1.954(3) . ?
S1 N8 1.665(4) . ?
S1 C38 1.728(5) . ?
O1 C31 1.262(5) . ?
N5 N6 1.356(5) . ?
N5 C22 1.366(5) . ?
N5 B1 1.527(6) . ?
N2 N1 1.370(5) . ?
N2 C4 1.346(5) . ?
N1 C2 1.351(5) . ?
N1 B1 1.553(5) . ?
N3 N4 1.361(5) . ?
N3 C12 1.352(5) . ?
N3 B1 1.547(5) . ?
N4 C14 1.347(5) . ?
N6 C24 1.337(5) . ?
N7 H7 0.96(5) . ?
N7 C31 1.294(5) . ?
N7 O2 1.376(4) . ?
N8 C32 1.315(5) . ?
C22 C23 1.367(6) . ?
C22 C21 1.495(6) . ?
C24 C23 1.406(6) . ?
C24 C25 1.467(6) . ?
C12 C13 1.378(6) . ?
C12 C11 1.489(6) . ?
C23 H23 0.9500 . ?
C31 C32 1.482(6) . ?
C5 C10 1.380(6) . ?
C5 C6 1.406(5) . ?
C5 C4 1.471(6) . ?
C2 C3 1.379(6) . ?
C2 C1 1.478(6) . ?
C33 C32 1.450(6) . ?
C33 C38 1.398(6) . ?
C33 C34 1.386(6) . ?
C14 C15 1.467(6) . ?
C14 C13 1.391(6) . ?
C15 C20 1.388(6) . ?
C15 C16 1.398(6) . ?
C25 C30 1.394(6) . ?
C25 C26 1.385(6) . ?
O3 H3A 0.8400 . ?
O3 C39 1.405(8) . ?
C10 H10 0.9500 . ?
C10 C9 1.382(6) . ?
C13 H13 0.9500 . ?
C6 H6 0.9500 . ?
C6 C7 1.376(6) . ?
C4 C3 1.386(6) . ?
C20 H20 0.9500 . ?
C20 C19 1.388(6) . ?
C3 H3 0.9500 . ?
C30 H30 0.9500 . ?
C30 C29 1.376(6) . ?
C38 C37 1.411(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.381(6) . ?
C26 H26 0.9500 . ?
C26 C27 1.386(6) . ?
C34 H34 0.9500 . ?
C34 C35 1.382(6) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C7 H7A 0.9500 . ?
C7 C8 1.374(6) . ?
C8 H8 0.9500 . ?
C8 C9 1.396(6) . ?
C9 H9 0.9500 . ?
C35 H35 0.9500 . ?
C35 C36 1.391(7) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C36 H36 0.9500 . ?
C36 C37 1.366(7) . ?
C37 H37 0.9500 . ?
C19 H19 0.9500 . ?
C19 C18 1.382(6) . ?
C28 H28 0.9500 . ?
C28 C27 1.371(7) . ?
C28 C29 1.385(7) . ?
C17 H17 0.9500 . ?
C17 C18 1.367(7) . ?
C27 H27 0.9500 . ?
C29 H29 0.9500 . ?
C18 H18 0.9500 . ?
B1 H1 1.0000 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 N6 169.63(11) . . ?
N2 Zn1 O1 100.80(11) . . ?
N2 Zn1 N6 89.55(12) . . ?
N4 Zn1 O1 93.88(12) . . ?
N4 Zn1 N2 97.81(13) . . ?
N4 Zn1 N6 85.37(12) . . ?
O2 Zn1 O1 79.81(11) . . ?
O2 Zn1 N2 123.05(12) . . ?
O2 Zn1 N4 139.14(12) . . ?
O2 Zn1 N6 93.98(12) . . ?
N8 S1 C38 94.5(2) . . ?
C31 O1 Zn1 108.0(2) . . ?
N6 N5 C22 110.1(3) . . ?
N6 N5 B1 121.0(3) . . ?
C22 N5 B1 128.8(4) . . ?
N1 N2 Zn1 111.7(2) . . ?
C4 N2 Zn1 139.1(3) . . ?
C4 N2 N1 106.2(3) . . ?
N2 N1 B1 120.4(3) . . ?
C2 N1 N2 110.4(3) . . ?
C2 N1 B1 129.1(4) . . ?
N4 N3 B1 120.3(3) . . ?
C12 N3 N4 110.0(3) . . ?
C12 N3 B1 129.7(4) . . ?
N3 N4 Zn1 114.1(2) . . ?
C14 N4 Zn1 139.1(3) . . ?
C14 N4 N3 106.8(3) . . ?
N5 N6 Zn1 110.4(2) . . ?
C24 N6 Zn1 140.7(3) . . ?
C24 N6 N5 107.3(3) . . ?
C31 N7 H7 131(3) . . ?
C31 N7 O2 118.3(4) . . ?
O2 N7 H7 111(3) . . ?
C32 N8 S1 110.9(3) . . ?
N5 C22 C23 107.0(4) . . ?
N5 C22 C21 123.2(4) . . ?
C23 C22 C21 129.8(4) . . ?
N6 C24 C23 108.9(4) . . ?
N6 C24 C25 124.0(4) . . ?
C23 C24 C25 127.1(4) . . ?
N3 C12 C13 107.7(4) . . ?
N3 C12 C11 123.4(4) . . ?
C13 C12 C11 129.0(4) . . ?
C22 C23 C24 106.6(4) . . ?
C22 C23 H23 126.7 . . ?
C24 C23 H23 126.7 . . ?
O1 C31 N7 122.2(4) . . ?
O1 C31 C32 121.7(4) . . ?
N7 C31 C32 116.1(4) . . ?
C10 C5 C6 118.2(4) . . ?
C10 C5 C4 122.6(3) . . ?
C6 C5 C4 119.1(4) . . ?
N1 C2 C3 107.0(4) . . ?
N1 C2 C1 123.2(4) . . ?
C3 C2 C1 129.7(4) . . ?
C38 C33 C32 109.3(4) . . ?
C34 C33 C32 130.5(4) . . ?
C34 C33 C38 120.1(4) . . ?
N4 C14 C15 123.1(4) . . ?
N4 C14 C13 109.4(4) . . ?
C13 C14 C15 127.4(4) . . ?
N8 C32 C31 119.3(4) . . ?
N8 C32 C33 116.0(4) . . ?
C33 C32 C31 124.6(4) . . ?
C20 C15 C14 121.9(4) . . ?
C20 C15 C16 118.9(4) . . ?
C16 C15 C14 119.1(4) . . ?
C30 C25 C24 121.6(4) . . ?
C26 C25 C24 119.7(4) . . ?
C26 C25 C30 118.6(4) . . ?
C39 O3 H3A 109.5 . . ?
C5 C10 H10 119.2 . . ?
C5 C10 C9 121.6(4) . . ?
C9 C10 H10 119.2 . . ?
C12 C13 C14 106.1(4) . . ?
C12 C13 H13 126.9 . . ?
C14 C13 H13 126.9 . . ?
C5 C6 H6 119.9 . . ?
C7 C6 C5 120.2(4) . . ?
C7 C6 H6 119.9 . . ?
N2 C4 C5 122.8(4) . . ?
N2 C4 C3 109.6(4) . . ?
C3 C4 C5 127.6(3) . . ?
C15 C20 H20 119.8 . . ?
C19 C20 C15 120.5(4) . . ?
C19 C20 H20 119.8 . . ?
C2 C3 C4 106.7(4) . . ?
C2 C3 H3 126.6 . . ?
C4 C3 H3 126.6 . . ?
C25 C30 H30 119.7 . . ?
C29 C30 C25 120.5(4) . . ?
C29 C30 H30 119.7 . . ?
C33 C38 S1 109.3(3) . . ?
C33 C38 C37 121.4(4) . . ?
C37 C38 S1 129.2(4) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 C15 119.8(4) . . ?
C17 C16 H16 120.1 . . ?
C25 C26 H26 119.5 . . ?
C25 C26 C27 120.9(4) . . ?
C27 C26 H26 119.5 . . ?
C33 C34 H34 120.7 . . ?
C35 C34 C33 118.5(4) . . ?
C35 C34 H34 120.7 . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C6 C7 H7A 119.5 . . ?
C8 C7 C6 121.0(4) . . ?
C8 C7 H7A 119.5 . . ?
C7 C8 H8 120.3 . . ?
C7 C8 C9 119.4(4) . . ?
C9 C8 H8 120.3 . . ?
C10 C9 C8 119.5(4) . . ?
C10 C9 H9 120.3 . . ?
C8 C9 H9 120.3 . . ?
C34 C35 H35 119.6 . . ?
C34 C35 C36 120.9(5) . . ?
C36 C35 H35 119.6 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C35 C36 H36 118.9 . . ?
C37 C36 C35 122.2(4) . . ?
C37 C36 H36 118.9 . . ?
C38 C37 H37 121.6 . . ?
C36 C37 C38 116.9(4) . . ?
C36 C37 H37 121.6 . . ?
C20 C19 H19 120.1 . . ?
C18 C19 C20 119.9(5) . . ?
C18 C19 H19 120.1 . . ?
C27 C28 H28 119.9 . . ?
C27 C28 C29 120.3(5) . . ?
C29 C28 H28 119.9 . . ?
C16 C17 H17 119.5 . . ?
C18 C17 C16 121.0(4) . . ?
C18 C17 H17 119.5 . . ?
C26 C27 H27 120.2 . . ?
C28 C27 C26 119.7(5) . . ?
C28 C27 H27 120.2 . . ?
C30 C29 C28 120.0(4) . . ?
C30 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
C19 C18 H18 120.0 . . ?
C17 C18 C19 120.0(4) . . ?
C17 C18 H18 120.0 . . ?
N5 B1 N1 109.8(3) . . ?
N5 B1 N3 108.8(3) . . ?
N5 B1 H1 109.6 . . ?
N1 B1 H1 109.6 . . ?
N3 B1 N1 109.6(3) . . ?
N3 B1 H1 109.6 . . ?
O3 C39 H39A 109.5 . . ?
O3 C39 H39B 109.5 . . ?
O3 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N7 O2 Zn1 111.6(2) . . ?

_platon_squeeze_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 0.500 1.000 20 1 ' '
2 0.500 0.500 1.000 107 39 ' '
3 0.500 1.000 1.000 58 5 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: benzene/methanol/pentane'
####################################################################### 
# 
# 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_Tp_MePh_Zn_3c
_database_code_depnum_ccdc_archive 'CCDC 1999826'
loop_
_audit_author_name
_audit_author_address
'Benjamin Dick'
;University of California, San Diego
United States of America
;
_audit_update_record             
;
2020-04-28 deposited with the CCDC.	2020-06-17 downloaded from the CCDC.
;
_audit_creation_date             2020-01-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H32 B N11 S Zn'
_chemical_formula_sum            'C38 H32 B N11 S Zn'
_chemical_formula_weight         750.98
_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'
S S 0.1246 0.1234 '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                   11.3854(9)
_cell_length_b                   12.2324(9)
_cell_length_c                   12.9278(11)
_cell_angle_alpha                95.296(2)
_cell_angle_beta                 103.872(2)
_cell_angle_gamma                100.760(2)
_cell_volume                     1699.4(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1010
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.26
_shelx_estimated_absorpt_T_max   0.975
_shelx_estimated_absorpt_T_min   0.960
_exptl_absorpt_coefficient_mu    0.832
_exptl_absorpt_correction_T_max  0.6466
_exptl_absorpt_correction_T_min  0.6008
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0502 before and 0.0396 after correction. The Ratio of minimum to maximum transmission is 0.9292. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0441
_diffrn_reflns_av_unetI/netI     0.0655
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            19604
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.761
_diffrn_reflns_theta_min         1.640
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker APEX-II CCD'
_diffrn_detector_area_resol_mean 8.258
_diffrn_detector_type            'CCD Area Detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'Double Bounce Multilayer Mirrors'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Micro Focus Rotating Anode'
_diffrn_source_type              'Bruker TXS'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5452
_reflns_number_total             7243
_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 V8.38A (?, 2016)'
_computing_data_collection       'APEX3 v2017.3-0 (Bruker, 2017)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.390
_refine_diff_density_min         -0.527
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.912
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     472
_refine_ls_number_reflns         7243
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0681
_refine_ls_R_factor_gt           0.0423
_refine_ls_restrained_S_all      0.912
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0494P)²+1.8583P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0900
_refine_ls_wR_factor_ref         0.1013
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 B1(H1)
2.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C16(H16), C30(H30), C6(H6), C37(H37), C18(H18), C20(H20), C23(H23),
 C13(H13), C26(H26), C28(H28), C29(H29), C34(H34), C8(H8), C19(H19), C17(H17),
 C10(H10), C27(H27), C3(H3), C7(H7), C35(H35), C36(H36)
2.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C21(H21A,H21B,H21C), C1(H1A,H1B,H1C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.71306(3) 0.28013(2) 0.71325(2) 0.01120(9) Uani 1 1 d . . . . .
S1 S 0.83467(7) 0.37448(6) 0.42039(6) 0.01980(17) Uani 1 1 d . . . . .
N2 N 0.56914(19) 0.25521(18) 0.58128(18) 0.0132(5) Uani 1 1 d . . . . .
N4 N 0.71902(19) 0.44549(17) 0.76383(18) 0.0125(5) Uani 1 1 d . . . . .
N3 N 0.60223(19) 0.46651(17) 0.75475(17) 0.0119(5) Uani 1 1 d . . . . .
N5 N 0.49747(19) 0.28006(17) 0.78923(18) 0.0129(5) Uani 1 1 d . . . . .
N7 N 0.86650(19) 0.22527(17) 0.72987(17) 0.0119(5) Uani 1 1 d . . . . .
N1 N 0.48458(19) 0.31802(17) 0.59624(18) 0.0125(5) Uani 1 1 d . . . . .
N6 N 0.59131(19) 0.22165(17) 0.79923(18) 0.0121(5) Uani 1 1 d . . . . .
N8 N 0.9227(2) 0.18939(19) 0.82027(19) 0.0179(5) Uani 1 1 d . . . . .
C9 C 0.6995(2) -0.0262(2) 0.4570(2) 0.0166(6) Uani 1 1 d . . . . .
H9 H 0.7284 -0.0788 0.5009 0.020 Uiso 1 1 calc R . . . .
C14 C 0.7999(2) 0.5395(2) 0.8194(2) 0.0125(5) Uani 1 1 d . . . . .
N11 N 0.8506(2) 0.34048(19) 0.54436(19) 0.0184(5) Uani 1 1 d . . . . .
C16 C 1.0055(2) 0.6209(2) 0.9449(2) 0.0142(6) Uani 1 1 d . . . . .
H16 H 0.9656 0.6614 0.9871 0.017 Uiso 1 1 calc R . . . .
C2 C 0.4068(2) 0.3217(2) 0.4995(2) 0.0150(6) Uani 1 1 d . . . . .
C12 C 0.6112(2) 0.5712(2) 0.8038(2) 0.0143(6) Uani 1 1 d . . . . .
C15 C 0.9353(2) 0.5498(2) 0.8508(2) 0.0119(5) Uani 1 1 d . . . . .
C4 C 0.5407(2) 0.2159(2) 0.4762(2) 0.0131(5) Uani 1 1 d . . . . .
N9 N 1.0249(2) 0.1636(2) 0.8066(2) 0.0208(5) Uani 1 1 d . . . . .
C25 C 0.6656(2) 0.0798(2) 0.9055(2) 0.0123(5) Uani 1 1 d . . . . .
C30 C 0.7230(2) 0.0750(2) 1.0126(2) 0.0172(6) Uani 1 1 d . . . . .
H30 H 0.7099 0.1237 1.0684 0.021 Uiso 1 1 calc R . . . .
C24 C 0.5839(2) 0.1591(2) 0.8783(2) 0.0130(5) Uani 1 1 d . . . . .
C6 C 0.6135(2) 0.1258(2) 0.3286(2) 0.0166(6) Uani 1 1 d . . . . .
H6 H 0.5836 0.1772 0.2835 0.020 Uiso 1 1 calc R . . . .
N10 N 1.0387(2) 0.1832(2) 0.70762(19) 0.0198(5) Uani 1 1 d . . . . .
C37 C 0.9368(3) 0.2513(2) 0.2808(2) 0.0195(6) Uani 1 1 d . . . . .
H37 H 0.9074 0.2884 0.2216 0.023 Uiso 1 1 calc R . . . .
C18 C 1.1914(2) 0.5720(2) 0.9174(2) 0.0191(6) Uani 1 1 d . . . . .
H18 H 1.2783 0.5780 0.9410 0.023 Uiso 1 1 calc R . . . .
C20 C 0.9955(2) 0.4926(2) 0.7892(2) 0.0152(6) Uani 1 1 d . . . . .
H20 H 0.9492 0.4465 0.7236 0.018 Uiso 1 1 calc R . . . .
C23 C 0.4878(2) 0.1799(2) 0.9223(2) 0.0147(6) Uani 1 1 d . . . . .
H23 H 0.4636 0.1483 0.9804 0.018 Uiso 1 1 calc R . . . .
C22 C 0.4357(2) 0.2555(2) 0.8641(2) 0.0144(6) Uani 1 1 d . . . . .
C13 C 0.7351(2) 0.6199(2) 0.8446(2) 0.0152(6) Uani 1 1 d . . . . .
H13 H 0.7696 0.6937 0.8824 0.018 Uiso 1 1 calc R . . . .
C5 C 0.6030(2) 0.1334(2) 0.4344(2) 0.0127(5) Uani 1 1 d . . . . .
C26 C 0.6855(2) 0.0072(2) 0.8248(2) 0.0145(6) Uani 1 1 d . . . . .
H26 H 0.6459 0.0085 0.7515 0.017 Uiso 1 1 calc R . . . .
C28 C 0.8201(2) -0.0701(2) 0.9579(2) 0.0180(6) Uani 1 1 d . . . . .
H28 H 0.8737 -0.1203 0.9755 0.022 Uiso 1 1 calc R . . . .
C29 C 0.7991(3) -0.0003(2) 1.0384(2) 0.0197(6) Uani 1 1 d . . . . .
H29 H 0.8368 -0.0038 1.1116 0.024 Uiso 1 1 calc R . . . .
C11 C 0.5007(3) 0.6182(2) 0.8110(3) 0.0209(6) Uani 1 1 d . . . . .
H11A H 0.4448 0.6104 0.7388 0.031 Uiso 1 1 calc GR . . . .
H11B H 0.5278 0.6979 0.8416 0.031 Uiso 1 1 calc GR . . . .
H11C H 0.4572 0.5771 0.8572 0.031 Uiso 1 1 calc GR . . . .
C34 C 1.0244(2) 0.1392(2) 0.4557(2) 0.0185(6) Uani 1 1 d . . . . .
H34 H 1.0544 0.1014 0.5141 0.022 Uiso 1 1 calc R . . . .
C8 C 0.7109(2) -0.0316(2) 0.3528(2) 0.0191(6) Uani 1 1 d . . . . .
H8 H 0.7486 -0.0868 0.3254 0.023 Uiso 1 1 calc R . . . .
C19 C 1.1229(3) 0.5024(2) 0.8230(2) 0.0199(6) Uani 1 1 d . . . . .
H19 H 1.1632 0.4615 0.7815 0.024 Uiso 1 1 calc R . . . .
C32 C 0.9161(2) 0.2622(2) 0.5579(2) 0.0158(6) Uani 1 1 d . . . . .
C17 C 1.1329(3) 0.6326(2) 0.9771(2) 0.0190(6) Uani 1 1 d . . . . .
H17 H 1.1802 0.6824 1.0403 0.023 Uiso 1 1 calc R . . . .
C10 C 0.6463(2) 0.0553(2) 0.4982(2) 0.0152(6) Uani 1 1 d . . . . .
H10 H 0.6393 0.0581 0.5700 0.018 Uiso 1 1 calc R . . . .
C31 C 0.9396(2) 0.2223(2) 0.6631(2) 0.0150(6) Uani 1 1 d . . . . .
C27 C 0.7626(2) -0.0668(2) 0.8509(2) 0.0167(6) Uani 1 1 d . . . . .
H27 H 0.7763 -0.1154 0.7955 0.020 Uiso 1 1 calc R . . . .
C33 C 0.9573(2) 0.2232(2) 0.4681(2) 0.0165(6) Uani 1 1 d . . . . .
C21 C 0.3278(3) 0.3052(2) 0.8759(2) 0.0207(6) Uani 1 1 d . . . . .
H21A H 0.3572 0.3852 0.9049 0.031 Uiso 1 1 calc GR . . . .
H21B H 0.2874 0.2661 0.9252 0.031 Uiso 1 1 calc GR . . . .
H21C H 0.2684 0.2966 0.8054 0.031 Uiso 1 1 calc GR . . . .
C3 C 0.4401(2) 0.2576(2) 0.4222(2) 0.0160(6) Uani 1 1 d . . . . .
H3 H 0.4020 0.2443 0.3470 0.019 Uiso 1 1 calc R . . . .
C7 C 0.6671(3) 0.0442(2) 0.2886(2) 0.0190(6) Uani 1 1 d . . . . .
H7 H 0.6737 0.0402 0.2165 0.023 Uiso 1 1 calc R . . . .
C35 C 1.0454(3) 0.1136(2) 0.3570(2) 0.0216(6) Uani 1 1 d . . . . .
H35 H 1.0904 0.0571 0.3472 0.026 Uiso 1 1 calc R . . . .
C1 C 0.3055(3) 0.3860(2) 0.4864(2) 0.0224(7) Uani 1 1 d . . . . .
H1A H 0.2487 0.3584 0.5291 0.034 Uiso 1 1 calc GR . . . .
H1B H 0.2599 0.3755 0.4103 0.034 Uiso 1 1 calc GR . . . .
H1C H 0.3416 0.4661 0.5112 0.034 Uiso 1 1 calc GR . . . .
C38 C 0.9154(2) 0.2786(2) 0.3806(2) 0.0165(6) Uani 1 1 d . . . . .
C36 C 1.0020(3) 0.1688(2) 0.2708(2) 0.0219(6) Uani 1 1 d . . . . .
H36 H 1.0178 0.1489 0.2034 0.026 Uiso 1 1 calc R . . . .
B1 B 0.4865(3) 0.3687(2) 0.7107(2) 0.0134(6) Uani 1 1 d . . . . .
H1 H 0.4095 0.3976 0.7086 0.016 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N2 2.016(2) . ?
Zn1 N4 2.051(2) . ?
Zn1 N7 1.958(2) . ?
Zn1 N6 2.046(2) . ?
Zn1 N11 3.045(2) . ?
S1 N11 1.669(2) . ?
S1 C38 1.732(3) . ?
N2 N1 1.376(3) . ?
N2 C4 1.339(3) . ?
N4 N3 1.381(3) . ?
N4 C14 1.350(3) . ?
N3 C12 1.350(3) . ?
N3 B1 1.554(4) . ?
N5 N6 1.380(3) . ?
N5 C22 1.350(3) . ?
N5 B1 1.554(4) . ?
N7 N8 1.345(3) . ?
N7 C31 1.337(3) . ?
N1 C2 1.358(3) . ?
N1 B1 1.544(4) . ?
N6 C24 1.341(3) . ?
N8 N9 1.307(3) . ?
C9 H9 0.9500 . ?
C9 C8 1.381(4) . ?
C9 C10 1.388(4) . ?
C14 C15 1.474(4) . ?
C14 C13 1.395(4) . ?
N11 C32 1.318(3) . ?
C16 H16 0.9500 . ?
C16 C15 1.398(4) . ?
C16 C17 1.386(4) . ?
C2 C3 1.379(4) . ?
C2 C1 1.500(4) . ?
C12 C13 1.376(4) . ?
C12 C11 1.496(4) . ?
C15 C20 1.390(4) . ?
C4 C5 1.471(4) . ?
C4 C3 1.399(4) . ?
N9 N10 1.363(3) . ?
C25 C30 1.393(4) . ?
C25 C24 1.474(4) . ?
C25 C26 1.396(4) . ?
C30 H30 0.9500 . ?
C30 C29 1.389(4) . ?
C24 C23 1.400(4) . ?
C6 H6 0.9500 . ?
C6 C5 1.398(4) . ?
C6 C7 1.386(4) . ?
N10 C31 1.333(3) . ?
C37 H37 0.9500 . ?
C37 C38 1.393(4) . ?
C37 C36 1.373(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.388(4) . ?
C18 C17 1.384(4) . ?
C20 H20 0.9500 . ?
C20 C19 1.390(4) . ?
C23 H23 0.9500 . ?
C23 C22 1.375(4) . ?
C22 C21 1.501(4) . ?
C13 H13 0.9500 . ?
C5 C10 1.400(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.383(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.378(4) . ?
C28 C27 1.389(4) . ?
C29 H29 0.9500 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C34 H34 0.9500 . ?
C34 C33 1.409(4) . ?
C34 C35 1.373(4) . ?
C8 H8 0.9500 . ?
C8 C7 1.383(4) . ?
C19 H19 0.9500 . ?
C32 C31 1.469(4) . ?
C32 C33 1.428(4) . ?
C17 H17 0.9500 . ?
C10 H10 0.9500 . ?
C27 H27 0.9500 . ?
C33 C38 1.404(4) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C3 H3 0.9500 . ?
C7 H7 0.9500 . ?
C35 H35 0.9500 . ?
C35 C36 1.393(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C36 H36 0.9500 . ?
B1 H1 1.0000 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Zn1 N4 98.33(8) . . ?
N2 Zn1 N6 88.84(9) . . ?
N2 Zn1 N11 79.81(8) . . ?
N4 Zn1 N11 92.53(8) . . ?
N7 Zn1 N2 128.02(9) . . ?
N7 Zn1 N4 120.31(9) . . ?
N7 Zn1 N6 119.21(9) . . ?
N7 Zn1 N11 66.14(8) . . ?
N6 Zn1 N4 93.37(9) . . ?
N6 Zn1 N11 167.86(7) . . ?
N11 S1 C38 94.67(12) . . ?
N1 N2 Zn1 111.18(16) . . ?
C4 N2 Zn1 139.41(18) . . ?
C4 N2 N1 107.5(2) . . ?
N3 N4 Zn1 112.18(15) . . ?
C14 N4 Zn1 140.52(18) . . ?
C14 N4 N3 106.2(2) . . ?
N4 N3 B1 119.6(2) . . ?
C12 N3 N4 110.0(2) . . ?
C12 N3 B1 129.6(2) . . ?
N6 N5 B1 120.5(2) . . ?
C22 N5 N6 108.9(2) . . ?
C22 N5 B1 130.2(2) . . ?
N8 N7 Zn1 123.31(17) . . ?
C31 N7 Zn1 129.76(18) . . ?
C31 N7 N8 106.8(2) . . ?
N2 N1 B1 120.4(2) . . ?
C2 N1 N2 109.4(2) . . ?
C2 N1 B1 130.2(2) . . ?
N5 N6 Zn1 111.37(15) . . ?
C24 N6 Zn1 139.94(17) . . ?
C24 N6 N5 107.2(2) . . ?
N9 N8 N7 107.8(2) . . ?
C8 C9 H9 119.7 . . ?
C8 C9 C10 120.7(3) . . ?
C10 C9 H9 119.7 . . ?
N4 C14 C15 123.5(2) . . ?
N4 C14 C13 109.6(2) . . ?
C13 C14 C15 126.9(2) . . ?
S1 N11 Zn1 144.25(12) . . ?
C32 N11 Zn1 95.37(17) . . ?
C32 N11 S1 110.2(2) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C17 C16 C15 120.5(3) . . ?
N1 C2 C3 107.4(2) . . ?
N1 C2 C1 123.3(2) . . ?
C3 C2 C1 129.3(2) . . ?
N3 C12 C13 107.8(2) . . ?
N3 C12 C11 123.0(2) . . ?
C13 C12 C11 129.1(2) . . ?
C16 C15 C14 118.8(2) . . ?
C20 C15 C14 122.2(2) . . ?
C20 C15 C16 119.0(2) . . ?
N2 C4 C5 121.5(2) . . ?
N2 C4 C3 108.9(2) . . ?
C3 C4 C5 129.3(2) . . ?
N8 N9 N10 110.4(2) . . ?
C30 C25 C24 120.5(2) . . ?
C30 C25 C26 118.8(2) . . ?
C26 C25 C24 120.7(2) . . ?
C25 C30 H30 119.7 . . ?
C29 C30 C25 120.6(3) . . ?
C29 C30 H30 119.7 . . ?
N6 C24 C25 121.6(2) . . ?
N6 C24 C23 109.4(2) . . ?
C23 C24 C25 128.9(2) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 H6 119.6 . . ?
C7 C6 C5 120.7(3) . . ?
C31 N10 N9 104.5(2) . . ?
C38 C37 H37 121.1 . . ?
C36 C37 H37 121.1 . . ?
C36 C37 C38 117.8(3) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C19 120.0(3) . . ?
C15 C20 H20 119.8 . . ?
C15 C20 C19 120.5(3) . . ?
C19 C20 H20 119.8 . . ?
C24 C23 H23 127.1 . . ?
C22 C23 C24 105.8(2) . . ?
C22 C23 H23 127.1 . . ?
N5 C22 C23 108.7(2) . . ?
N5 C22 C21 122.9(2) . . ?
C23 C22 C21 128.5(3) . . ?
C14 C13 H13 126.8 . . ?
C12 C13 C14 106.4(2) . . ?
C12 C13 H13 126.8 . . ?
C6 C5 C4 121.3(2) . . ?
C6 C5 C10 118.2(2) . . ?
C10 C5 C4 120.4(2) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 C25 120.4(3) . . ?
C27 C26 H26 119.8 . . ?
C29 C28 H28 120.1 . . ?
C29 C28 C27 119.9(3) . . ?
C27 C28 H28 120.1 . . ?
C30 C29 H29 119.9 . . ?
C28 C29 C30 120.1(3) . . ?
C28 C29 H29 119.9 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C33 C34 H34 120.8 . . ?
C35 C34 H34 120.8 . . ?
C35 C34 C33 118.3(3) . . ?
C9 C8 H8 120.3 . . ?
C9 C8 C7 119.5(3) . . ?
C7 C8 H8 120.3 . . ?
C18 C19 C20 120.0(3) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
N11 C32 C31 117.5(2) . . ?
N11 C32 C33 116.7(2) . . ?
C33 C32 C31 125.8(2) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 120.1(3) . . ?
C18 C17 H17 120.0 . . ?
C9 C10 C5 120.4(3) . . ?
C9 C10 H10 119.8 . . ?
C5 C10 H10 119.8 . . ?
N7 C31 C32 124.3(2) . . ?
N10 C31 N7 110.5(2) . . ?
N10 C31 C32 125.1(3) . . ?
C26 C27 C28 120.2(3) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
C34 C33 C32 130.5(3) . . ?
C38 C33 C34 119.6(3) . . ?
C38 C33 C32 109.9(2) . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C2 C3 C4 106.7(2) . . ?
C2 C3 H3 126.6 . . ?
C4 C3 H3 126.6 . . ?
C6 C7 H7 119.8 . . ?
C8 C7 C6 120.5(3) . . ?
C8 C7 H7 119.8 . . ?
C34 C35 H35 119.4 . . ?
C34 C35 C36 121.3(3) . . ?
C36 C35 H35 119.4 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C37 C38 S1 130.0(2) . . ?
C37 C38 C33 121.4(3) . . ?
C33 C38 S1 108.5(2) . . ?
C37 C36 C35 121.6(3) . . ?
C37 C36 H36 119.2 . . ?
C35 C36 H36 119.2 . . ?
N3 B1 H1 109.8 . . ?
N5 B1 N3 107.1(2) . . ?
N5 B1 H1 109.8 . . ?
N1 B1 N3 109.2(2) . . ?
N1 B1 N5 111.1(2) . . ?
N1 B1 H1 109.8 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: benzene/pentane'
####################################################################### 
# 
# 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_Tp_MePh_Zn_4c
_database_code_depnum_ccdc_archive 'CCDC 1999831'
loop_
_audit_author_name
_audit_author_address
'Benjamin Dick'
;University of California, San Diego
United States of America
;
_audit_update_record             
;
2020-04-28 deposited with the CCDC.	2020-06-17 downloaded from the CCDC.
;
_audit_creation_date             2020-01-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H32 B N11 S Zn, C6 H6'
_chemical_formula_sum            'C44 H38 B N11 S Zn'
_chemical_formula_weight         829.09
_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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.4626(11)
_cell_length_b                   24.908(3)
_cell_length_c                   14.0421(15)
_cell_angle_alpha                90
_cell_angle_beta                 92.074(4)
_cell_angle_gamma                90
_cell_volume                     4006.5(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8807
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.75
_cell_measurement_theta_min      2.40
_shelx_estimated_absorpt_T_max   0.717
_shelx_estimated_absorpt_T_min   0.536
_exptl_absorpt_coefficient_mu    0.713
_exptl_absorpt_correction_T_max  0.4908
_exptl_absorpt_correction_T_min  0.4620
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0538 before and 0.0511 after correction. The Ratio of minimum to maximum transmission is 0.9413. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1720
_exptl_crystal_size_max          1
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.5
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0530
_diffrn_reflns_av_unetI/netI     0.0455
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            46011
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.412
_diffrn_reflns_theta_min         1.666
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker APEX-II CCD'
_diffrn_detector_area_resol_mean 8.258
_diffrn_detector_type            'CCD Area Detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'Double Bounce Multilayer Mirrors'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Micro Focus Rotating Anode'
_diffrn_source_type              'Bruker TXS'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6427
_reflns_number_total             8205
_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 v8.38A (Bruker, 2017)'
_computing_data_collection       'APEX3 v2016.1-0 (Bruker, 2016)'
_computing_data_reduction        'SAINT v8.38A (Bruker, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.401
_refine_diff_density_min         -0.328
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     526
_refine_ls_number_reflns         8205
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0549
_refine_ls_R_factor_gt           0.0363
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0266P)²+2.7387P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0743
_refine_ls_wR_factor_ref         0.0807
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 B1(H1)
2.b Aromatic/amide H refined with riding coordinates:
 C23(H23), C26(H26), C3(H3), C13(H13), C30(H30), C10(H10), C16(H16), C27(H27),
 C35(H35), C38(H38), C28(H28), C29(H29), C6(H6), C20(H20), C37(H37), C7(H7),
 C9(H9), C17(H17), C40(H40), C43(H43), C36(H36), C41(H41), C39(H39), C44(H44),
 C8(H8), C18(H18), C42(H42), C19(H19)
2.c Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C1(H1A,H1B,H1C), C11(H11A,H11B,H11C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.18990(2) 0.61226(2) 0.69276(2) 0.01548(7) Uani 1 1 d . . . . .
S1 S 0.48354(4) 0.72076(2) 0.55063(4) 0.02332(13) Uani 1 1 d . . . . .
N8 N 0.35289(14) 0.61927(6) 0.74396(12) 0.0153(4) Uani 1 1 d . . . . .
N1 N -0.02732(14) 0.55755(7) 0.72911(12) 0.0174(4) Uani 1 1 d . . . . .
N5 N -0.04263(14) 0.65328(7) 0.66989(12) 0.0163(4) Uani 1 1 d . . . . .
N3 N 0.00914(14) 0.57933(7) 0.55728(12) 0.0175(4) Uani 1 1 d . . . . .
N6 N 0.06315(14) 0.66848(7) 0.71112(12) 0.0159(4) Uani 1 1 d . . . . .
N7 N 0.28216(14) 0.68160(7) 0.59253(12) 0.0164(4) Uani 1 1 d . . . . .
N2 N 0.08982(14) 0.54964(7) 0.75340(12) 0.0173(4) Uani 1 1 d . . . . .
N4 N 0.12857(14) 0.58532(7) 0.56269(12) 0.0169(4) Uani 1 1 d . . . . .
N11 N 0.53547(15) 0.64762(7) 0.74195(13) 0.0230(4) Uani 1 1 d . . . . .
N9 N 0.41291(15) 0.59729(7) 0.81957(13) 0.0213(4) Uani 1 1 d . . . . .
N10 N 0.52118(15) 0.61415(8) 0.81761(14) 0.0258(4) Uani 1 1 d . . . . .
C33 C 0.26206(18) 0.71484(8) 0.51438(15) 0.0176(4) Uani 1 1 d . . . . .
C25 C 0.16414(17) 0.75296(8) 0.75208(15) 0.0175(4) Uani 1 1 d . . . . .
C31 C 0.43054(17) 0.64971(8) 0.69960(15) 0.0167(4) Uani 1 1 d . . . . .
C24 C 0.06427(17) 0.72241(8) 0.71207(14) 0.0161(4) Uani 1 1 d . . . . .
C4 C 0.09337(18) 0.51002(8) 0.81834(15) 0.0178(4) Uani 1 1 d . . . . .
C15 C 0.29146(19) 0.58160(8) 0.45210(15) 0.0208(5) Uani 1 1 d . . . . .
C2 C -0.09389(18) 0.52397(8) 0.78039(15) 0.0190(5) Uani 1 1 d . . . . .
C22 C -0.10610(17) 0.69735(8) 0.64521(15) 0.0179(5) Uani 1 1 d . . . . .
C23 C -0.04038(17) 0.74182(8) 0.67111(15) 0.0193(5) Uani 1 1 d . . . . .
H23 H -0.0620 0.7784 0.6627 0.023 Uiso 1 1 calc R . . . .
C32 C 0.39252(17) 0.68161(8) 0.61763(15) 0.0163(4) Uani 1 1 d . . . . .
C14 C 0.16638(18) 0.57774(8) 0.47435(15) 0.0187(5) Uani 1 1 d . . . . .
C34 C 0.36208(17) 0.74046(9) 0.48173(15) 0.0205(5) Uani 1 1 d . . . . .
C26 C 0.23168(18) 0.73303(9) 0.82904(15) 0.0197(5) Uani 1 1 d . . . . .
H26 H 0.2119 0.6997 0.8571 0.024 Uiso 1 1 calc R . . . .
C3 C -0.02026(18) 0.49359(8) 0.83755(15) 0.0200(5) Uani 1 1 d . . . . .
H3 H -0.0420 0.4667 0.8815 0.024 Uiso 1 1 calc R . . . .
C12 C -0.02597(19) 0.56806(8) 0.46616(16) 0.0204(5) Uani 1 1 d . . . . .
C5 C 0.20378(19) 0.48705(8) 0.85774(15) 0.0191(5) Uani 1 1 d . . . . .
C13 C 0.07193(19) 0.56713(8) 0.41197(16) 0.0218(5) Uani 1 1 d . . . . .
H13 H 0.0745 0.5606 0.3454 0.026 Uiso 1 1 calc R . . . .
C21 C -0.22575(17) 0.69419(9) 0.59985(16) 0.0222(5) Uani 1 1 d . . . . .
H21A H -0.2219 0.6764 0.5378 0.033 Uiso 1 1 calc GR . . . .
H21B H -0.2572 0.7305 0.5911 0.033 Uiso 1 1 calc GR . . . .
H21C H -0.2766 0.6736 0.6409 0.033 Uiso 1 1 calc GR . . . .
C30 C 0.19358(18) 0.80259(9) 0.71318(16) 0.0219(5) Uani 1 1 d . . . . .
H30 H 0.1480 0.8169 0.6613 0.026 Uiso 1 1 calc R . . . .
C10 C 0.30470(19) 0.48548(8) 0.80547(16) 0.0225(5) Uani 1 1 d . . . . .
H10 H 0.3036 0.4998 0.7427 0.027 Uiso 1 1 calc R . . . .
C16 C 0.38015(19) 0.56282(9) 0.51359(17) 0.0239(5) Uani 1 1 d . . . . .
H16 H 0.3614 0.5457 0.5715 0.029 Uiso 1 1 calc R . . . .
C27 C 0.32752(18) 0.76167(9) 0.86460(16) 0.0252(5) Uani 1 1 d . . . . .
H27 H 0.3736 0.7476 0.9164 0.030 Uiso 1 1 calc R . . . .
C35 C 0.35639(19) 0.77612(10) 0.40509(16) 0.0277(5) Uani 1 1 d . . . . .
H35 H 0.4244 0.7933 0.3832 0.033 Uiso 1 1 calc R . . . .
C1 C -0.22466(18) 0.52194(9) 0.76899(17) 0.0245(5) Uani 1 1 d . . . . .
H1A H -0.2569 0.5579 0.7792 0.037 Uiso 1 1 calc GR . . . .
H1B H -0.2556 0.4970 0.8158 0.037 Uiso 1 1 calc GR . . . .
H1C H -0.2468 0.5096 0.7046 0.037 Uiso 1 1 calc GR . . . .
C38 C 0.15354(18) 0.72416(9) 0.46846(16) 0.0249(5) Uani 1 1 d . . . . .
H38 H 0.0854 0.7065 0.4888 0.030 Uiso 1 1 calc R . . . .
C28 C 0.3563(2) 0.81054(9) 0.82502(17) 0.0281(6) Uani 1 1 d . . . . .
H28 H 0.4223 0.8299 0.8494 0.034 Uiso 1 1 calc R . . . .
C29 C 0.2891(2) 0.83118(9) 0.74990(18) 0.0285(6) Uani 1 1 d . . . . .
H29 H 0.3083 0.8650 0.7233 0.034 Uiso 1 1 calc R . . . .
C6 C 0.2068(2) 0.46397(9) 0.94883(16) 0.0282(5) Uani 1 1 d . . . . .
H6 H 0.1383 0.4640 0.9850 0.034 Uiso 1 1 calc R . . . .
C20 C 0.3211(2) 0.60505(10) 0.36642(17) 0.0313(6) Uani 1 1 d . . . . .
H20 H 0.2612 0.6172 0.3232 0.038 Uiso 1 1 calc R . . . .
C11 C -0.15107(19) 0.55842(9) 0.43672(17) 0.0277(5) Uani 1 1 d . . . . .
H11A H -0.1834 0.5304 0.4771 0.042 Uiso 1 1 calc GR . . . .
H11B H -0.1561 0.5469 0.3700 0.042 Uiso 1 1 calc GR . . . .
H11C H -0.1956 0.5917 0.4438 0.042 Uiso 1 1 calc GR . . . .
C37 C 0.14791(19) 0.75950(10) 0.39318(16) 0.0293(6) Uani 1 1 d . . . . .
H37 H 0.0748 0.7664 0.3616 0.035 Uiso 1 1 calc R . . . .
C7 C 0.3082(2) 0.44124(10) 0.98650(18) 0.0366(6) Uani 1 1 d . . . . .
H7 H 0.3091 0.4256 1.0482 0.044 Uiso 1 1 calc R . . . .
C9 C 0.4071(2) 0.46316(9) 0.84415(18) 0.0316(6) Uani 1 1 d . . . . .
H9 H 0.4760 0.4630 0.8085 0.038 Uiso 1 1 calc R . . . .
C17 C 0.4968(2) 0.56916(9) 0.49021(19) 0.0318(6) Uani 1 1 d . . . . .
H17 H 0.5573 0.5569 0.5329 0.038 Uiso 1 1 calc R . . . .
C40 C 0.5805(2) 0.88361(10) 0.48754(19) 0.0384(6) Uani 1 1 d . . . . .
H40 H 0.5364 0.8975 0.4345 0.046 Uiso 1 1 calc R . . . .
C43 C 0.7083(2) 0.84212(10) 0.64151(19) 0.0373(6) Uani 1 1 d . . . . .
H43 H 0.7524 0.8276 0.6940 0.045 Uiso 1 1 calc R . . . .
C36 C 0.2479(2) 0.78547(10) 0.36227(17) 0.0315(6) Uani 1 1 d . . . . .
H36 H 0.2411 0.8101 0.3107 0.038 Uiso 1 1 calc R . . . .
C41 C 0.7006(3) 0.88730(10) 0.4904(2) 0.0443(7) Uani 1 1 d . . . . .
H41 H 0.7393 0.9042 0.4398 0.053 Uiso 1 1 calc R . . . .
C39 C 0.5245(2) 0.85967(9) 0.56207(19) 0.0352(6) Uani 1 1 d . . . . .
H39 H 0.4417 0.8573 0.5605 0.042 Uiso 1 1 calc R . . . .
C44 C 0.5891(2) 0.83917(9) 0.63909(18) 0.0335(6) Uani 1 1 d . . . . .
H44 H 0.5504 0.8230 0.6905 0.040 Uiso 1 1 calc R . . . .
C8 C 0.4084(2) 0.44122(10) 0.93457(19) 0.0376(6) Uani 1 1 d . . . . .
H8 H 0.4783 0.4261 0.9611 0.045 Uiso 1 1 calc R . . . .
B1 B -0.0651(2) 0.59355(10) 0.64450(18) 0.0185(5) Uani 1 1 d . . . . .
H1 H -0.1498 0.5879 0.6281 0.022 Uiso 1 1 calc R . . . .
C18 C 0.5246(2) 0.59325(10) 0.4050(2) 0.0376(6) Uani 1 1 d . . . . .
H18 H 0.6040 0.5976 0.3892 0.045 Uiso 1 1 calc R . . . .
C42 C 0.7647(3) 0.86633(11) 0.5671(2) 0.0465(7) Uani 1 1 d . . . . .
H42 H 0.8475 0.8685 0.5687 0.056 Uiso 1 1 calc R . . . .
C19 C 0.4368(2) 0.61090(11) 0.34323(19) 0.0392(6) Uani 1 1 d . . . . .
H19 H 0.4557 0.6271 0.2845 0.047 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N8 1.9851(16) . ?
Zn1 N6 2.0410(16) . ?
Zn1 N7 2.4880(17) . ?
Zn1 N2 2.1317(17) . ?
Zn1 N4 2.0463(17) . ?
S1 C32 1.731(2) . ?
S1 C34 1.737(2) . ?
N8 N9 1.359(2) . ?
N8 C31 1.340(3) . ?
N1 N2 1.387(2) . ?
N1 C2 1.357(3) . ?
N1 B1 1.538(3) . ?
N5 N6 1.378(2) . ?
N5 C22 1.355(3) . ?
N5 B1 1.549(3) . ?
N3 N4 1.376(2) . ?
N3 C12 1.357(3) . ?
N3 B1 1.557(3) . ?
N6 C24 1.343(3) . ?
N7 C33 1.387(3) . ?
N7 C32 1.301(2) . ?
N2 C4 1.343(3) . ?
N4 C14 1.342(3) . ?
N11 N10 1.365(2) . ?
N11 C31 1.323(3) . ?
N9 N10 1.311(2) . ?
C33 C34 1.404(3) . ?
C33 C38 1.400(3) . ?
C25 C24 1.469(3) . ?
C25 C26 1.397(3) . ?
C25 C30 1.398(3) . ?
C31 C32 1.453(3) . ?
C24 C23 1.398(3) . ?
C4 C3 1.401(3) . ?
C4 C5 1.478(3) . ?
C15 C14 1.481(3) . ?
C15 C16 1.391(3) . ?
C15 C20 1.391(3) . ?
C2 C3 1.371(3) . ?
C2 C1 1.503(3) . ?
C22 C23 1.381(3) . ?
C22 C21 1.493(3) . ?
C23 H23 0.9500 . ?
C14 C13 1.393(3) . ?
C34 C35 1.395(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.388(3) . ?
C3 H3 0.9500 . ?
C12 C13 1.379(3) . ?
C12 C11 1.497(3) . ?
C5 C10 1.393(3) . ?
C5 C6 1.402(3) . ?
C13 H13 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C30 H30 0.9500 . ?
C30 C29 1.390(3) . ?
C10 H10 0.9500 . ?
C10 C9 1.392(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.398(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.383(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.381(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C38 H38 0.9500 . ?
C38 C37 1.375(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.383(3) . ?
C29 H29 0.9500 . ?
C6 H6 0.9500 . ?
C6 C7 1.382(3) . ?
C20 H20 0.9500 . ?
C20 C19 1.385(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C37 H37 0.9500 . ?
C37 C36 1.399(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.382(4) . ?
C9 H9 0.9500 . ?
C9 C8 1.382(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.386(4) . ?
C40 H40 0.9500 . ?
C40 C41 1.379(4) . ?
C40 C39 1.383(4) . ?
C43 H43 0.9500 . ?
C43 C44 1.367(4) . ?
C43 C42 1.387(4) . ?
C36 H36 0.9500 . ?
C41 H41 0.9500 . ?
C41 C42 1.383(4) . ?
C39 H39 0.9500 . ?
C39 C44 1.386(4) . ?
C44 H44 0.9500 . ?
C8 H8 0.9500 . ?
B1 H1 1.0000 . ?
C18 H18 0.9500 . ?
C18 C19 1.376(4) . ?
C42 H42 0.9500 . ?
C19 H19 0.9500 . ?

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
N8 Zn1 N6 123.97(7) . . ?
N8 Zn1 N7 74.34(6) . . ?
N8 Zn1 N2 115.64(7) . . ?
N8 Zn1 N4 129.83(7) . . ?
N6 Zn1 N7 85.08(6) . . ?
N6 Zn1 N2 93.20(7) . . ?
N6 Zn1 N4 96.58(7) . . ?
N2 Zn1 N7 168.46(6) . . ?
N4 Zn1 N7 82.07(6) . . ?
N4 Zn1 N2 86.80(7) . . ?
C32 S1 C34 88.58(10) . . ?
N9 N8 Zn1 133.67(13) . . ?
C31 N8 Zn1 120.92(14) . . ?
C31 N8 N9 105.38(16) . . ?
N2 N1 B1 121.04(16) . . ?
C2 N1 N2 109.88(16) . . ?
C2 N1 B1 128.41(17) . . ?
N6 N5 B1 119.82(16) . . ?
C22 N5 N6 109.94(16) . . ?
C22 N5 B1 129.47(17) . . ?
N4 N3 B1 120.18(16) . . ?
C12 N3 N4 109.57(17) . . ?
C12 N3 B1 129.55(17) . . ?
N5 N6 Zn1 112.21(12) . . ?
C24 N6 Zn1 132.90(13) . . ?
C24 N6 N5 106.68(15) . . ?
C33 N7 Zn1 143.12(13) . . ?
C32 N7 Zn1 106.02(13) . . ?
C32 N7 C33 110.26(17) . . ?
N1 N2 Zn1 109.14(12) . . ?
C4 N2 Zn1 143.63(14) . . ?
C4 N2 N1 106.05(16) . . ?
N3 N4 Zn1 113.18(13) . . ?
C14 N4 Zn1 139.39(14) . . ?
C14 N4 N3 106.71(16) . . ?
C31 N11 N10 103.95(17) . . ?
N10 N9 N8 107.89(17) . . ?
N9 N10 N11 110.63(16) . . ?
N7 C33 C34 114.55(18) . . ?
N7 C33 C38 125.65(19) . . ?
C38 C33 C34 119.8(2) . . ?
C26 C25 C24 120.93(19) . . ?
C26 C25 C30 118.79(19) . . ?
C30 C25 C24 120.28(19) . . ?
N8 C31 C32 119.51(17) . . ?
N11 C31 N8 112.15(18) . . ?
N11 C31 C32 128.28(19) . . ?
N6 C24 C25 121.91(17) . . ?
N6 C24 C23 109.52(18) . . ?
C23 C24 C25 128.57(19) . . ?
N2 C4 C3 109.87(18) . . ?
N2 C4 C5 122.88(19) . . ?
C3 C4 C5 127.19(19) . . ?
C16 C15 C14 122.6(2) . . ?
C20 C15 C14 118.6(2) . . ?
C20 C15 C16 118.8(2) . . ?
N1 C2 C3 107.75(18) . . ?
N1 C2 C1 122.84(19) . . ?
C3 C2 C1 129.4(2) . . ?
N5 C22 C23 107.44(18) . . ?
N5 C22 C21 122.87(18) . . ?
C23 C22 C21 129.68(19) . . ?
C24 C23 H23 126.8 . . ?
C22 C23 C24 106.42(18) . . ?
C22 C23 H23 126.8 . . ?
N7 C32 S1 116.89(16) . . ?
N7 C32 C31 118.39(18) . . ?
C31 C32 S1 124.71(15) . . ?
N4 C14 C15 122.22(18) . . ?
N4 C14 C13 109.77(19) . . ?
C13 C14 C15 128.0(2) . . ?
C33 C34 S1 109.71(16) . . ?
C35 C34 S1 128.58(17) . . ?
C35 C34 C33 121.71(19) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 C25 120.3(2) . . ?
C27 C26 H26 119.8 . . ?
C4 C3 H3 126.8 . . ?
C2 C3 C4 106.44(19) . . ?
C2 C3 H3 126.8 . . ?
N3 C12 C13 107.72(19) . . ?
N3 C12 C11 122.8(2) . . ?
C13 C12 C11 129.5(2) . . ?
C10 C5 C4 122.0(2) . . ?
C10 C5 C6 118.4(2) . . ?
C6 C5 C4 119.5(2) . . ?
C14 C13 H13 126.9 . . ?
C12 C13 C14 106.2(2) . . ?
C12 C13 H13 126.9 . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C25 C30 H30 119.8 . . ?
C29 C30 C25 120.4(2) . . ?
C29 C30 H30 119.8 . . ?
C5 C10 H10 119.6 . . ?
C9 C10 C5 120.7(2) . . ?
C9 C10 H10 119.6 . . ?
C15 C16 H16 120.0 . . ?
C15 C16 C17 120.0(2) . . ?
C17 C16 H16 120.0 . . ?
C26 C27 H27 119.8 . . ?
C28 C27 C26 120.3(2) . . ?
C28 C27 H27 119.8 . . ?
C34 C35 H35 121.3 . . ?
C36 C35 C34 117.3(2) . . ?
C36 C35 H35 121.3 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C33 C38 H38 120.8 . . ?
C37 C38 C33 118.5(2) . . ?
C37 C38 H38 120.8 . . ?
C27 C28 H28 120.0 . . ?
C29 C28 C27 120.0(2) . . ?
C29 C28 H28 120.0 . . ?
C30 C29 H29 119.9 . . ?
C28 C29 C30 120.1(2) . . ?
C28 C29 H29 119.9 . . ?
C5 C6 H6 119.7 . . ?
C7 C6 C5 120.7(2) . . ?
C7 C6 H6 119.7 . . ?
C15 C20 H20 119.5 . . ?
C19 C20 C15 120.9(2) . . ?
C19 C20 H20 119.5 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C38 C37 H37 119.4 . . ?
C38 C37 C36 121.2(2) . . ?
C36 C37 H37 119.4 . . ?
C6 C7 H7 119.9 . . ?
C6 C7 C8 120.1(2) . . ?
C8 C7 H7 119.9 . . ?
C10 C9 H9 120.1 . . ?
C8 C9 C10 119.8(2) . . ?
C8 C9 H9 120.1 . . ?
C16 C17 H17 119.9 . . ?
C18 C17 C16 120.2(2) . . ?
C18 C17 H17 119.9 . . ?
C41 C40 H40 120.1 . . ?
C41 C40 C39 119.8(3) . . ?
C39 C40 H40 120.1 . . ?
C44 C43 H43 120.1 . . ?
C44 C43 C42 119.8(3) . . ?
C42 C43 H43 120.1 . . ?
C35 C36 C37 121.5(2) . . ?
C35 C36 H36 119.3 . . ?
C37 C36 H36 119.3 . . ?
C40 C41 H41 120.0 . . ?
C40 C41 C42 120.0(3) . . ?
C42 C41 H41 120.0 . . ?
C40 C39 H39 120.0 . . ?
C40 C39 C44 120.0(2) . . ?
C44 C39 H39 120.0 . . ?
C43 C44 C39 120.3(2) . . ?
C43 C44 H44 119.8 . . ?
C39 C44 H44 119.8 . . ?
C7 C8 H8 119.9 . . ?
C9 C8 C7 120.2(2) . . ?
C9 C8 H8 119.9 . . ?
N1 B1 N5 110.01(17) . . ?
N1 B1 N3 109.15(17) . . ?
N1 B1 H1 109.9 . . ?
N5 B1 N3 107.96(17) . . ?
N5 B1 H1 109.9 . . ?
N3 B1 H1 109.9 . . ?
C17 C18 H18 120.1 . . ?
C19 C18 C17 119.8(2) . . ?
C19 C18 H18 120.1 . . ?
C43 C42 H42 119.9 . . ?
C41 C42 C43 120.1(3) . . ?
C41 C42 H42 119.9 . . ?
C20 C19 H19 119.9 . . ?
C18 C19 C20 120.2(2) . . ?
C18 C19 H19 119.9 . . ?

