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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
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# 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_kh_v069_2m

_database_code_depnum_ccdc_archive 'CCDC 2111218'
loop_
_audit_author_name
_audit_author_address
'Christoph Wolper'
;Universitaet Duisburg Essen
Germany
;
_audit_update_record             
;
2021-09-22 deposited with the CCDC.	2021-11-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H16 F16 N2 Zn2'
_chemical_formula_weight         803.16

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.018(2)
_cell_length_b                   12.159(2)
_cell_length_c                   13.418(3)
_cell_angle_alpha                79.522(9)
_cell_angle_beta                 68.845(9)
_cell_angle_gamma                64.640(8)
_cell_volume                     1514.0(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9311
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      31.97

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.762
_exptl_crystal_F_000             792
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.412
_exptl_crystal_size_mid          0.340
_exptl_crystal_size_min          0.326
_exptl_absorpt_coefficient_mu    1.705
_shelx_estimated_absorpt_T_min   0.540
_shelx_estimated_absorpt_T_max   0.606
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.63
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_process_details   
; 
 SADABS
 R.H. Blessing, Acta Cryst. (1995) A51 33-38 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'Triumph Goebel mirror'
_diffrn_measurement_device_type  'Bruker D8 KAPPA II (APEX II detector)'
_diffrn_measurement_method       'Data collection strategy APEX 2/COSMO'
_diffrn_detector_area_resol_mean 512
_diffrn_reflns_number            65658
_diffrn_reflns_av_unetI/netI     0.0225
_diffrn_reflns_av_R_equivalents  0.0375
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.628
_diffrn_reflns_theta_max         33.262
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.929
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.929
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.929
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             10816
_reflns_number_gt                8477
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'BRUKER APEX2(v2009.5-1)'
_computing_cell_refinement       'BRUKER APEX2(v2009.5-1)'
_computing_data_reduction        'BRUKER APEX2(v2009.5-1)'
_computing_structure_solution    'BRUKER APEX2(v2009.5-1)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'ORTEP/PLATON (Spek)'
_computing_publication_material  'BRUKER AXS SHELXTL (c) 2008 / Vers. 2008/4'

_refine_special_details          
;
 Treatment of hydrogen atoms:    
 Riding model on idealized geometries 
 with the 1.2 fold isotropic displacement 
 parameters of the equivalent Uij of the 
 corresponding carbon atom.
 The methyl groups are idealized with
 tetrahedral angles in a combined 
 rotating and rigid group refinement
 with the 1.5 fold isotropic displacement
 parameters of the equivalent Uij of the 
 corresponding carbon atom.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0551P)²+0.4425P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     patterson
_atom_sites_solution_secondary   diffmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10816
_refine_ls_number_parameters     429
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0477
_refine_ls_R_factor_gt           0.0347
_refine_ls_wR_factor_ref         0.1084
_refine_ls_wR_factor_gt          0.1003
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.18458(2) 0.94053(2) 0.23995(2) 0.03557(6) Uani 1 1 d . . . . .
Zn2 Zn 0.32760(2) 0.80408(2) 0.33336(2) 0.04699(7) Uani 1 1 d . . . . .
F1 F -0.00941(16) 1.36363(10) 0.17871(12) 0.0631(3) Uani 1 1 d . . . . .
F2 F 0.09882(15) 1.31647(12) 0.01558(11) 0.0644(4) Uani 1 1 d . . . . .
F3 F -0.12190(14) 1.35728(10) 0.08199(14) 0.0670(4) Uani 1 1 d . . . . .
F4 F -0.22330(13) 1.05644(11) 0.06913(11) 0.0535(3) Uani 1 1 d . . . . .
F5 F -0.13459(14) 0.87224(11) 0.11649(11) 0.0572(3) Uani 1 1 d . . . . .
F6 F -0.28574(14) 1.00287(17) 0.23421(11) 0.0737(4) Uani 1 1 d . . . . .
F7 F 0.14753(14) 1.19424(13) 0.34431(9) 0.0555(3) Uani 1 1 d . . . . .
F8 F 0.34648(16) 1.27494(16) 0.33109(12) 0.0729(4) Uani 1 1 d . . . . .
F9 F 0.54356(13) 1.28067(13) 0.14209(13) 0.0667(4) Uani 1 1 d . . . . .
F10 F 0.55155(14) 1.19400(15) -0.03374(11) 0.0657(4) Uani 1 1 d . . . . .
F11 F 0.35818(13) 1.10882(12) -0.02068(9) 0.0527(3) Uani 1 1 d . . . . .
F12 F -0.13934(15) 0.87120(11) 0.40550(10) 0.0615(3) Uani 1 1 d . . . . .
F13 F -0.12508(17) 0.64356(13) 0.46784(10) 0.0690(4) Uani 1 1 d . . . . .
F14 F 0.05037(17) 0.45802(11) 0.33472(11) 0.0637(3) Uani 1 1 d . . . . .
F15 F 0.21563(17) 0.49876(11) 0.13862(12) 0.0723(4) Uani 1 1 d . . . . .
F16 F 0.20283(14) 0.72584(11) 0.07569(9) 0.0571(3) Uani 1 1 d . . . . .
N1 N 0.14389(14) 1.10569(11) 0.16973(11) 0.0318(2) Uani 1 1 d . . . . .
N2 N 0.03042(14) 0.92174(12) 0.20659(11) 0.0328(2) Uani 1 1 d . . . . .
C1 C 0.03252(16) 1.16812(13) 0.13744(12) 0.0302(3) Uani 1 1 d . . . . .
C2 C -0.06308(16) 1.12398(14) 0.13362(13) 0.0323(3) Uani 1 1 d . . . . .
H2 H -0.138435 1.179269 0.108052 0.039 Uiso 1 1 calc R U . . .
C3 C -0.05986(15) 1.00712(13) 0.16339(12) 0.0297(3) Uani 1 1 d . . . . .
C4 C -0.00076(19) 1.30251(15) 0.10263(15) 0.0399(3) Uani 1 1 d . . . . .
C5 C -0.17710(17) 0.98463(16) 0.14603(14) 0.0376(3) Uani 1 1 d . . . . .
C6 C 0.24399(16) 1.15417(13) 0.16151(12) 0.0314(3) Uani 1 1 d . . . . .
C7 C 0.24642(18) 1.19385(16) 0.25079(13) 0.0376(3) Uani 1 1 d . . . . .
C8 C 0.3481(2) 1.23428(17) 0.24480(16) 0.0443(4) Uani 1 1 d . . . . .
C9 C 0.44941(18) 1.23639(17) 0.14877(17) 0.0445(4) Uani 1 1 d . . . . .
C10 C 0.45184(18) 1.19460(17) 0.05935(15) 0.0426(4) Uani 1 1 d . . . . .
C11 C 0.35135(18) 1.15263(15) 0.06665(13) 0.0368(3) Uani 1 1 d . . . . .
C12 C 0.02819(16) 0.80457(13) 0.23770(13) 0.0327(3) Uani 1 1 d . . . . .
C13 C -0.05264(19) 0.78063(15) 0.33851(14) 0.0391(3) Uani 1 1 d . . . . .
C14 C -0.0453(2) 0.66426(17) 0.37140(14) 0.0428(4) Uani 1 1 d . . . . .
C15 C 0.0444(2) 0.57008(16) 0.30389(16) 0.0433(4) Uani 1 1 d . . . . .
C16 C 0.1279(2) 0.59091(16) 0.20428(16) 0.0436(4) Uani 1 1 d . . . . .
C17 C 0.12057(18) 0.70707(16) 0.17247(14) 0.0383(3) Uani 1 1 d . . . . .
C18 C 0.4708(2) 0.60937(17) 0.35233(18) 0.0499(4) Uani 1 1 d . . . . .
C19 C 0.54414(19) 0.6847(2) 0.33907(16) 0.0488(4) Uani 1 1 d . . . . .
C20 C 0.4745(2) 0.76217(19) 0.42556(18) 0.0498(4) Uani 1 1 d . . . . .
C21 C 0.3570(2) 0.7366(2) 0.49298(15) 0.0521(5) Uani 1 1 d . . . . .
C22 C 0.3554(2) 0.64121(19) 0.44775(18) 0.0516(5) Uani 1 1 d . . . . .
C23 C 0.5129(4) 0.5081(3) 0.2816(3) 0.1034(12) Uani 1 1 d . . . . .
H23A H 0.431069 0.488417 0.293767 0.155 Uiso 1 1 calc R U . . .
H23B H 0.589411 0.435984 0.298137 0.155 Uiso 1 1 calc R U . . .
H23C H 0.545616 0.533737 0.206552 0.155 Uiso 1 1 calc R U . . .
C24 C 0.6796(3) 0.6756(4) 0.2520(3) 0.0932(11) Uani 1 1 d . . . . .
H24A H 0.687707 0.638278 0.189766 0.140 Uiso 1 1 calc R U . . .
H24B H 0.760147 0.625396 0.277752 0.140 Uiso 1 1 calc R U . . .
H24C H 0.679459 0.757272 0.231534 0.140 Uiso 1 1 calc R U . . .
C25 C 0.5197(4) 0.8541(3) 0.4469(3) 0.0958(11) Uani 1 1 d . . . . .
H25A H 0.552991 0.895817 0.379594 0.144 Uiso 1 1 calc R U . . .
H25B H 0.596571 0.812344 0.478122 0.144 Uiso 1 1 calc R U . . .
H25C H 0.439096 0.913874 0.496793 0.144 Uiso 1 1 calc R U . . .
C26 C 0.2561(4) 0.7945(4) 0.5980(2) 0.1017(12) Uani 1 1 d . . . . .
H26A H 0.308043 0.775599 0.648987 0.153 Uiso 1 1 calc R U . . .
H26B H 0.181716 0.762648 0.626509 0.153 Uiso 1 1 calc R U . . .
H26C H 0.213035 0.883015 0.586785 0.153 Uiso 1 1 calc R U . . .
C27 C 0.2561(4) 0.5775(3) 0.4965(3) 0.0956(11) Uani 1 1 d . . . . .
H27A H 0.245483 0.545194 0.439724 0.143 Uiso 1 1 calc R U . . .
H27B H 0.163454 0.635219 0.537687 0.143 Uiso 1 1 calc R U . . .
H27C H 0.294491 0.510309 0.543969 0.143 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N1 1.9917(13) . ?
Zn1 N2 2.0140(13) . ?
Zn1 Zn2 2.2883(5) . ?
Zn2 C20 2.2175(19) . ?
Zn2 C19 2.2203(19) . ?
Zn2 C21 2.236(2) . ?
Zn2 C18 2.2427(19) . ?
Zn2 C22 2.2550(18) . ?
F1 C4 1.322(2) . ?
F2 C4 1.326(2) . ?
F3 C4 1.319(2) . ?
F4 C5 1.325(2) . ?
F5 C5 1.326(2) . ?
F6 C5 1.314(2) . ?
F7 C7 1.331(2) . ?
F8 C8 1.331(2) . ?
F9 C9 1.3296(19) . ?
F10 C10 1.332(2) . ?
F11 C11 1.3385(19) . ?
F12 C13 1.331(2) . ?
F13 C14 1.327(2) . ?
F14 C15 1.330(2) . ?
F15 C16 1.335(2) . ?
F16 C17 1.334(2) . ?
N1 C1 1.318(2) . ?
N1 C6 1.4217(19) . ?
N2 C3 1.3099(19) . ?
N2 C12 1.4179(19) . ?
C1 C2 1.390(2) . ?
C1 C4 1.535(2) . ?
C2 C3 1.393(2) . ?
C3 C5 1.530(2) . ?
C6 C7 1.383(2) . ?
C6 C11 1.387(2) . ?
C7 C8 1.377(2) . ?
C8 C9 1.372(3) . ?
C9 C10 1.373(3) . ?
C10 C11 1.372(2) . ?
C12 C17 1.381(2) . ?
C12 C13 1.385(2) . ?
C13 C14 1.380(2) . ?
C14 C15 1.368(3) . ?
C15 C16 1.373(3) . ?
C16 C17 1.375(2) . ?
C18 C22 1.410(3) . ?
C18 C19 1.412(3) . ?
C18 C23 1.501(3) . ?
C19 C20 1.399(3) . ?
C19 C24 1.501(3) . ?
C20 C21 1.410(3) . ?
C20 C25 1.509(3) . ?
C21 C22 1.412(3) . ?
C21 C26 1.509(4) . ?
C22 C27 1.501(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
N1 Zn1 N2 92.38(5) . . ?
N1 Zn1 Zn2 141.00(4) . . ?
N2 Zn1 Zn2 126.57(4) . . ?
C20 Zn2 C19 36.76(8) . . ?
C20 Zn2 C21 36.91(8) . . ?
C19 Zn2 C21 61.56(8) . . ?
C20 Zn2 C18 61.32(8) . . ?
C19 Zn2 C18 36.90(8) . . ?
C21 Zn2 C18 61.34(8) . . ?
C20 Zn2 C22 61.19(7) . . ?
C19 Zn2 C22 61.28(7) . . ?
C21 Zn2 C22 36.65(8) . . ?
C18 Zn2 C22 36.55(8) . . ?
C20 Zn2 Zn1 150.08(5) . . ?
C19 Zn2 Zn1 149.05(5) . . ?
C21 Zn2 Zn1 147.26(6) . . ?
C18 Zn2 Zn1 146.03(6) . . ?
C22 Zn2 Zn1 145.15(5) . . ?
C1 N1 C6 122.07(13) . . ?
C1 N1 Zn1 124.35(10) . . ?
C6 N1 Zn1 113.52(10) . . ?
C3 N2 C12 123.17(13) . . ?
C3 N2 Zn1 124.91(10) . . ?
C12 N2 Zn1 111.91(10) . . ?
N1 C1 C2 125.72(14) . . ?
N1 C1 C4 119.17(13) . . ?
C2 C1 C4 115.10(14) . . ?
C1 C2 C3 126.77(14) . . ?
N2 C3 C2 124.99(14) . . ?
N2 C3 C5 120.49(13) . . ?
C2 C3 C5 114.47(13) . . ?
F3 C4 F1 106.95(15) . . ?
F3 C4 F2 106.91(16) . . ?
F1 C4 F2 106.92(15) . . ?
F3 C4 C1 113.00(14) . . ?
F1 C4 C1 110.49(15) . . ?
F2 C4 C1 112.22(14) . . ?
F6 C5 F4 108.03(15) . . ?
F6 C5 F5 107.58(15) . . ?
F4 C5 F5 105.09(14) . . ?
F6 C5 C3 110.62(14) . . ?
F4 C5 C3 112.43(13) . . ?
F5 C5 C3 112.77(14) . . ?
C7 C6 C11 117.13(14) . . ?
C7 C6 N1 120.93(14) . . ?
C11 C6 N1 121.64(14) . . ?
F7 C7 C8 119.23(15) . . ?
F7 C7 C6 119.38(15) . . ?
C8 C7 C6 121.38(16) . . ?
F8 C8 C9 119.50(16) . . ?
F8 C8 C7 120.44(17) . . ?
C9 C8 C7 120.03(16) . . ?
F9 C9 C8 119.96(17) . . ?
F9 C9 C10 120.16(18) . . ?
C8 C9 C10 119.87(15) . . ?
F10 C10 C11 120.16(17) . . ?
F10 C10 C9 120.27(16) . . ?
C11 C10 C9 119.57(16) . . ?
F11 C11 C10 118.62(15) . . ?
F11 C11 C6 119.44(14) . . ?
C10 C11 C6 121.93(15) . . ?
C17 C12 C13 117.64(14) . . ?
C17 C12 N2 120.28(14) . . ?
C13 C12 N2 121.61(14) . . ?
F12 C13 C14 118.99(16) . . ?
F12 C13 C12 119.70(15) . . ?
C14 C13 C12 121.31(16) . . ?
F13 C14 C15 120.00(16) . . ?
F13 C14 C13 120.33(17) . . ?
C15 C14 C13 119.67(16) . . ?
F14 C15 C14 119.87(17) . . ?
F14 C15 C16 119.92(17) . . ?
C14 C15 C16 120.21(15) . . ?
F15 C16 C15 120.10(16) . . ?
F15 C16 C17 120.18(17) . . ?
C15 C16 C17 119.71(16) . . ?
F16 C17 C16 119.05(16) . . ?
F16 C17 C12 119.52(15) . . ?
C16 C17 C12 121.41(16) . . ?
C22 C18 C19 107.82(18) . . ?
C22 C18 C23 125.8(3) . . ?
C19 C18 C23 126.3(3) . . ?
C22 C18 Zn2 72.20(11) . . ?
C19 C18 Zn2 70.69(11) . . ?
C23 C18 Zn2 125.54(19) . . ?
C20 C19 C18 108.00(18) . . ?
C20 C19 C24 126.3(2) . . ?
C18 C19 C24 125.5(3) . . ?
C20 C19 Zn2 71.52(11) . . ?
C18 C19 Zn2 72.42(11) . . ?
C24 C19 Zn2 125.47(17) . . ?
C19 C20 C21 108.56(18) . . ?
C19 C20 C25 126.3(3) . . ?
C21 C20 C25 125.1(3) . . ?
C19 C20 Zn2 71.73(11) . . ?
C21 C20 Zn2 72.25(11) . . ?
C25 C20 Zn2 124.02(18) . . ?
C20 C21 C22 107.55(18) . . ?
C20 C21 C26 126.5(3) . . ?
C22 C21 C26 125.8(3) . . ?
C20 C21 Zn2 70.84(11) . . ?
C22 C21 Zn2 72.41(11) . . ?
C26 C21 Zn2 125.06(19) . . ?
C18 C22 C21 108.07(18) . . ?
C18 C22 C27 125.5(3) . . ?
C21 C22 C27 126.3(3) . . ?
C18 C22 Zn2 71.25(11) . . ?
C21 C22 Zn2 70.94(11) . . ?
C27 C22 Zn2 127.17(16) . . ?

_refine_diff_density_max         0.544
_refine_diff_density_min         -0.512
_refine_diff_density_rms         0.159

####################################################################### 
# 
# 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_lb_230bm_sq

_database_code_depnum_ccdc_archive 'CCDC 2111222'
loop_
_audit_author_name
_audit_author_address
'Christoph Wolper'
;Universitaet Duisburg Essen
Germany
;
_audit_update_record             
;
2021-09-22 deposited with the CCDC.	2021-11-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C112 H158 N16 Zn3'
_chemical_formula_weight         1924.64

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 2/n'
_space_group_name_Hall           '-P 2yac'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z-1/2'

_cell_length_a                   16.1502(15)
_cell_length_b                   12.9869(11)
_cell_length_c                   24.457(2)
_cell_angle_alpha                90
_cell_angle_beta                 94.787(4)
_cell_angle_gamma                90
_cell_volume                     5111.7(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9644
_cell_measurement_theta_min      3.16
_cell_measurement_theta_max      79.59

_exptl_crystal_description       plate
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_F_000             2064
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.304
_exptl_crystal_size_mid          0.276
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    1.245
_shelx_estimated_absorpt_T_min   0.703
_shelx_estimated_absorpt_T_max   0.865
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.59
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_process_details   
; 
 SADABS
 R.H. Blessing, Acta Cryst. (1995) A51 33-38 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed tube'
_diffrn_source_type              'INCOATEC I\mS 3.0'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_measurement_device_type  'Bruker D8 Venture (Photon II detector)'
_diffrn_measurement_method       'Data collection strategy APEX 3/Queen'
_diffrn_detector_area_resol_mean 7.3910
_diffrn_reflns_number            139217
_diffrn_reflns_av_unetI/netI     0.0253
_diffrn_reflns_av_R_equivalents  0.0609
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         3.162
_diffrn_reflns_theta_max         79.938
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             11016
_reflns_number_gt                9461
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;
_computing_data_collection       'Bruker APEX3(v2017.3-0)'
_computing_cell_refinement       'Bruker APEX3(v2017.3-0)'
_computing_data_reduction        'Bruker APEX3(v2017.3-0)'
_computing_structure_solution    'Bruker APEX3(v2017.3-0)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'ORTEP/PLATON (Spek)'
_computing_publication_material  'BRUKER AXS SHELXTL (c) 2008 / Vers. 2008/4'

_refine_special_details          
;
 Treatment of hydrogen atoms:    
 Riding model on idealized geometries 
 with the 1.2 fold isotropic displacement 
 parameters of the equivalent Uij of the 
 corresponding carbon atom.
 The methyl groups are idealized with
 tetrahedral angles in a combined 
 rotating and rigid group refinement
 with the 1.5 fold isotropic displacement
 parameters of the equivalent Uij of the 
 corresponding carbon atom.
 Disorder:
 A diisopropyl group is disordered over two positions. Its corresponding bond
 lengths were restrained to be equal (SADI) and RIGU restraints were applied to
 its anisotropic displacement parameters. Additional SIMU restraints were used
 for C12 and C12' because of the close proximity of the alternate positions.
 SQUEEZE:
 The structure contains a highly disordered toluene molecule.  The final
 refinement was done with a solvent free dataset from a PLATON/SQUEEZE run. (For
 details see: A.~L.~Spek, Acta Cryst. A46 (1990),194--201). The molecule was
 included in the sum formula for completeness.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0754P)²+5.4521P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   diffmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11016
_refine_ls_number_parameters     568
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0623
_refine_ls_R_factor_gt           0.0534
_refine_ls_wR_factor_ref         0.1467
_refine_ls_wR_factor_gt          0.1361
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.73903(2) 0.66157(2) 0.56632(2) 0.02830(10) Uani 1 1 d . . . . .
Zn2 Zn 0.750000 0.53920(3) 0.750000 0.02939(11) Uani 1 2 d S T P . .
N1 N 0.64045(12) 0.74699(15) 0.54034(8) 0.0309(4) Uani 1 1 d . . . . .
N2 N 0.73848(11) 0.57872(14) 0.49847(7) 0.0282(4) Uani 1 1 d . . . . .
N3 N 0.82878(12) 0.71480(14) 0.62041(7) 0.0288(4) Uani 1 1 d . . . . .
N4 N 0.83033(12) 0.67770(15) 0.66971(8) 0.0314(4) Uani 1 1 d . . . . .
N5 N 0.77776(12) 0.60577(14) 0.67972(7) 0.0313(4) Uani 1 1 d . . . . .
N6 N 0.72341(12) 0.57666(14) 0.63477(7) 0.0297(4) Uani 1 1 d . . . . .
N7 N 0.66707(11) 0.50977(15) 0.64555(7) 0.0295(4) Uani 1 1 d . . . . .
N8 N 0.66691(12) 0.47665(14) 0.69569(7) 0.0288(4) Uani 1 1 d . . . . .
C1 C 0.57978(15) 0.70055(19) 0.50972(10) 0.0349(5) Uani 1 1 d . . . . .
C2 C 0.58984(14) 0.60489(18) 0.48393(10) 0.0337(5) Uani 1 1 d . . . . .
H2 H 0.539960 0.570166 0.471610 0.040 Uiso 1 1 calc R U . . .
C01L C 0.5412(2) 0.2871(3) 0.77346(12) 0.0564(8) Uani 1 1 d . . . . .
H01L H 0.549633 0.261623 0.812116 0.068 Uiso 1 1 calc R U . . .
C3 C 0.66380(15) 0.55419(17) 0.47406(9) 0.0322(5) Uani 1 1 d . . . . .
C4 C 0.49587(17) 0.7507(2) 0.49947(14) 0.0495(7) Uani 1 1 d . . . . .
H4A H 0.488699 0.775448 0.461518 0.074 Uiso 1 1 calc R U . . .
H4B H 0.491939 0.808839 0.524647 0.074 Uiso 1 1 calc R U . . .
H4C H 0.452359 0.700369 0.505563 0.074 Uiso 1 1 calc R U . . .
C5 C 0.65652(17) 0.46818(19) 0.43209(11) 0.0395(5) Uani 1 1 d . . . . .
H5A H 0.598469 0.461377 0.417357 0.059 Uiso 1 1 calc R U . . .
H5B H 0.675189 0.403400 0.449604 0.059 Uiso 1 1 calc R U . . .
H5C H 0.691208 0.484106 0.402176 0.059 Uiso 1 1 calc R U . . .
C6 C 0.63371(14) 0.85261(18) 0.55693(10) 0.0342(5) Uani 1 1 d . . . . .
C7 C 0.61724(16) 0.8744(2) 0.61124(11) 0.0403(5) Uani 1 1 d . . . . .
C8 C 0.62096(17) 0.9775(2) 0.62858(12) 0.0458(6) Uani 1 1 d . . . . .
H8 H 0.609718 0.993958 0.665078 0.055 Uiso 1 1 calc R U . . .
C9 C 0.64060(17) 1.0549(2) 0.59356(13) 0.0478(6) Uani 1 1 d . . . . .
H9 H 0.644949 1.123886 0.606361 0.057 Uiso 1 1 calc R U . . .
C10 C 0.65403(17) 1.0325(2) 0.53985(13) 0.0439(6) Uani 1 1 d . . . . .
H10 H 0.665840 1.086859 0.515710 0.053 Uiso 1 1 calc R U . . .
C11 C 0.65057(15) 0.93179(19) 0.52042(11) 0.0367(5) Uani 1 1 d . . . . .
C12 C 0.5896(5) 0.7861(11) 0.6502(4) 0.0476(19) Uani 0.710(14) 1 d D U P A 1
H12 H 0.599238 0.718014 0.632629 0.057 Uiso 0.710(14) 1 calc R U P A 1
C13 C 0.6404(6) 0.7906(7) 0.7048(3) 0.0622(19) Uani 0.710(14) 1 d D . P A 1
H13A H 0.627292 0.730912 0.727054 0.093 Uiso 0.710(14) 1 calc R U P A 1
H13B H 0.627204 0.854008 0.724041 0.093 Uiso 0.710(14) 1 calc R U P A 1
H13C H 0.699669 0.789885 0.698907 0.093 Uiso 0.710(14) 1 calc R U P A 1
C14 C 0.4973(3) 0.7950(6) 0.6600(3) 0.070(2) Uani 0.710(14) 1 d D . P A 1
H14A H 0.482765 0.740860 0.685449 0.106 Uiso 0.710(14) 1 calc R U P A 1
H14B H 0.463498 0.787174 0.625091 0.106 Uiso 0.710(14) 1 calc R U P A 1
H14C H 0.486731 0.862582 0.675813 0.106 Uiso 0.710(14) 1 calc R U P A 1
C12' C 0.6084(11) 0.798(2) 0.6510(9) 0.040(4) Uani 0.290(14) 1 d D U P A 2
H12' H 0.649666 0.743407 0.643193 0.048 Uiso 0.290(14) 1 calc R U P A 2
C13' C 0.6301(13) 0.8279(15) 0.7103(7) 0.049(4) Uani 0.290(14) 1 d D . P A 2
H13D H 0.635335 0.765761 0.733017 0.074 Uiso 0.290(14) 1 calc R U P A 2
H13E H 0.586085 0.871862 0.722749 0.074 Uiso 0.290(14) 1 calc R U P A 2
H13F H 0.682846 0.865568 0.713377 0.074 Uiso 0.290(14) 1 calc R U P A 2
C14' C 0.5243(8) 0.7461(9) 0.6413(4) 0.046(3) Uani 0.290(14) 1 d D . P A 2
H14D H 0.518297 0.694331 0.669874 0.070 Uiso 0.290(14) 1 calc R U P A 2
H14E H 0.519812 0.712772 0.605268 0.070 Uiso 0.290(14) 1 calc R U P A 2
H14F H 0.480343 0.797911 0.642630 0.070 Uiso 0.290(14) 1 calc R U P A 2
C15 C 0.66265(17) 0.91326(19) 0.46009(11) 0.0402(5) Uani 1 1 d . . . . .
H15 H 0.662561 0.837289 0.453425 0.048 Uiso 1 1 calc R U . . .
C16 C 0.74475(17) 0.9575(2) 0.44313(11) 0.0436(6) Uani 1 1 d . . . . .
H16A H 0.749955 0.942450 0.404304 0.065 Uiso 1 1 calc R U . . .
H16B H 0.791267 0.926095 0.465464 0.065 Uiso 1 1 calc R U . . .
H16C H 0.745498 1.032201 0.448799 0.065 Uiso 1 1 calc R U . . .
C17 C 0.59096(19) 0.9612(3) 0.42367(13) 0.0551(7) Uani 1 1 d . . . . .
H17A H 0.596777 0.943386 0.385240 0.083 Uiso 1 1 calc R U . . .
H17B H 0.592269 1.036205 0.427928 0.083 Uiso 1 1 calc R U . . .
H17C H 0.537978 0.934569 0.434560 0.083 Uiso 1 1 calc R U . . .
C18 C 0.81174(14) 0.53101(17) 0.47959(9) 0.0295(4) Uani 1 1 d . . . . .
C19 C 0.83737(15) 0.43355(17) 0.49937(9) 0.0323(5) Uani 1 1 d . . . . .
C20 C 0.90870(16) 0.39069(19) 0.48043(10) 0.0372(5) Uani 1 1 d . . . . .
H20 H 0.926901 0.324888 0.493453 0.045 Uiso 1 1 calc R U . . .
C21 C 0.95352(16) 0.4418(2) 0.44313(11) 0.0397(5) Uani 1 1 d . . . . .
H21 H 1.001583 0.410924 0.430299 0.048 Uiso 1 1 calc R U . . .
C22 C 0.92810(15) 0.53805(19) 0.42459(10) 0.0357(5) Uani 1 1 d . . . . .
H22 H 0.959206 0.572859 0.398951 0.043 Uiso 1 1 calc R U . . .
C23 C 0.85784(14) 0.58533(18) 0.44262(9) 0.0308(4) Uani 1 1 d . . . . .
C24 C 0.79140(16) 0.37694(18) 0.54203(10) 0.0369(5) Uani 1 1 d . . . . .
H24 H 0.738126 0.414261 0.546187 0.044 Uiso 1 1 calc R U . . .
C25 C 0.7702(2) 0.2654(2) 0.52562(13) 0.0530(7) Uani 1 1 d . . . . .
H25A H 0.738920 0.264572 0.489515 0.080 Uiso 1 1 calc R U . . .
H25B H 0.736481 0.234525 0.552819 0.080 Uiso 1 1 calc R U . . .
H25C H 0.821632 0.225896 0.524031 0.080 Uiso 1 1 calc R U . . .
C26 C 0.84241(18) 0.3782(2) 0.59759(11) 0.0446(6) Uani 1 1 d . . . . .
H26A H 0.893685 0.338731 0.595034 0.067 Uiso 1 1 calc R U . . .
H26B H 0.809951 0.347109 0.625431 0.067 Uiso 1 1 calc R U . . .
H26C H 0.856285 0.449385 0.607921 0.067 Uiso 1 1 calc R U . . .
C27 C 0.83203(15) 0.69158(19) 0.42173(10) 0.0345(5) Uani 1 1 d . . . . .
H27 H 0.802075 0.725840 0.450942 0.041 Uiso 1 1 calc R U . . .
C28 C 0.77191(17) 0.6848(2) 0.37056(12) 0.0466(6) Uani 1 1 d . . . . .
H28A H 0.758632 0.754348 0.356926 0.070 Uiso 1 1 calc R U . . .
H28B H 0.720822 0.650304 0.379545 0.070 Uiso 1 1 calc R U . . .
H28C H 0.797552 0.645476 0.342232 0.070 Uiso 1 1 calc R U . . .
C29 C 0.90536(16) 0.76018(19) 0.41033(10) 0.0376(5) Uani 1 1 d . . . . .
H29A H 0.931332 0.733929 0.378310 0.056 Uiso 1 1 calc R U . . .
H29B H 0.946155 0.760052 0.442326 0.056 Uiso 1 1 calc R U . . .
H29C H 0.885667 0.830627 0.403036 0.056 Uiso 1 1 calc R U . . .
C30 C 0.88564(14) 0.80368(17) 0.61683(9) 0.0301(4) Uani 1 1 d . . . . .
C31 C 0.97049(15) 0.78701(18) 0.64847(10) 0.0353(5) Uani 1 1 d . . . . .
H31A H 0.997101 0.724599 0.634659 0.042 Uiso 1 1 calc R U . . .
H31B H 0.963335 0.776893 0.687922 0.042 Uiso 1 1 calc R U . . .
C32 C 0.84524(15) 0.90051(18) 0.63905(11) 0.0359(5) Uani 1 1 d . . . . .
H32A H 0.836801 0.890765 0.678342 0.043 Uiso 1 1 calc R U . . .
H32B H 0.790231 0.911819 0.618917 0.043 Uiso 1 1 calc R U . . .
C33 C 0.89720(16) 0.81984(18) 0.55606(9) 0.0346(5) Uani 1 1 d . . . . .
H33A H 0.842385 0.830093 0.535492 0.042 Uiso 1 1 calc R U . . .
H33B H 0.923229 0.757976 0.541184 0.042 Uiso 1 1 calc R U . . .
C34 C 1.02612(16) 0.8819(2) 0.64091(11) 0.0404(5) Uani 1 1 d . . . . .
H34 H 1.081646 0.870889 0.661364 0.048 Uiso 1 1 calc R U . . .
C35 C 0.98514(18) 0.9777(2) 0.66351(11) 0.0427(6) Uani 1 1 d . . . . .
H35A H 0.978066 0.968122 0.703010 0.051 Uiso 1 1 calc R U . . .
H35B H 1.021061 1.038574 0.659531 0.051 Uiso 1 1 calc R U . . .
C36 C 0.90093(17) 0.99521(19) 0.63225(11) 0.0407(5) Uani 1 1 d . . . . .
H36 H 0.874187 1.057666 0.646970 0.049 Uiso 1 1 calc R U . . .
C37 C 0.91180(17) 1.01033(19) 0.57126(11) 0.0417(6) Uani 1 1 d . . . . .
H37A H 0.947139 1.071329 0.566232 0.050 Uiso 1 1 calc R U . . .
H37B H 0.857000 1.022288 0.550978 0.050 Uiso 1 1 calc R U . . .
C38 C 0.95239(17) 0.91422(19) 0.54867(10) 0.0395(5) Uani 1 1 d . . . . .
H38 H 0.959676 0.924163 0.508811 0.047 Uiso 1 1 calc R U . . .
C39 C 1.03733(16) 0.8971(2) 0.58010(12) 0.0430(6) Uani 1 1 d . . . . .
H39A H 1.064284 0.835659 0.565510 0.052 Uiso 1 1 calc R U . . .
H39B H 1.073520 0.957419 0.575251 0.052 Uiso 1 1 calc R U . . .
C40 C 0.59890(14) 0.40371(17) 0.70338(9) 0.0304(4) Uani 1 1 d . . . . .
C41 C 0.51449(16) 0.4576(2) 0.69470(12) 0.0417(6) Uani 1 1 d . . . . .
H41A H 0.506000 0.483269 0.656529 0.050 Uiso 1 1 calc R U . . .
H41B H 0.513199 0.517279 0.719776 0.050 Uiso 1 1 calc R U . . .
C42 C 0.60070(16) 0.3121(2) 0.66449(11) 0.0401(5) Uani 1 1 d . . . . .
H42A H 0.655105 0.276831 0.670052 0.048 Uiso 1 1 calc R U . . .
H42B H 0.593322 0.336300 0.626006 0.048 Uiso 1 1 calc R U . . .
C43 C 0.61056(18) 0.3646(3) 0.76235(11) 0.0490(7) Uani 1 1 d . . . . .
H43A H 0.609142 0.423342 0.788030 0.059 Uiso 1 1 calc R U . . .
H43B H 0.665420 0.330657 0.768721 0.059 Uiso 1 1 calc R U . . .
C44 C 0.44427(17) 0.3817(2) 0.70589(12) 0.0466(6) Uani 1 1 d . . . . .
H44 H 0.389095 0.416697 0.699991 0.056 Uiso 1 1 calc R U . . .
C45 C 0.44798(16) 0.2913(2) 0.66695(11) 0.0425(6) Uani 1 1 d . . . . .
H45A H 0.402345 0.242701 0.672906 0.051 Uiso 1 1 calc R U . . .
H45B H 0.440083 0.316239 0.628629 0.051 Uiso 1 1 calc R U . . .
C46 C 0.53008(17) 0.2359(2) 0.67565(12) 0.0447(6) Uani 1 1 d . . . . .
H46 H 0.530755 0.176206 0.649867 0.054 Uiso 1 1 calc R U . . .
C47 C 0.5443(2) 0.1979(2) 0.73441(14) 0.0556(8) Uani 1 1 d . . . . .
H47A H 0.501005 0.146999 0.741814 0.067 Uiso 1 1 calc R U . . .
H47B H 0.599104 0.163687 0.739895 0.067 Uiso 1 1 calc R U . . .
C48 C 0.4582(2) 0.3436(3) 0.76493(12) 0.0573(8) Uani 1 1 d . . . . .
H48A H 0.412517 0.296635 0.773047 0.069 Uiso 1 1 calc R U . . .
H48B H 0.458024 0.402844 0.790411 0.069 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N2 1.9770(18) . ?
Zn1 N1 2.0000(19) . ?
Zn1 N3 2.0024(19) . ?
Zn1 N6 2.0378(18) . ?
Zn2 N8 1.9817(19) . ?
Zn2 N8 1.9818(19) 2_656 ?
Zn2 N5 2.0079(18) . ?
Zn2 N5 2.0079(18) 2_656 ?
N1 C1 1.327(3) . ?
N1 C6 1.437(3) . ?
N2 C3 1.339(3) . ?
N2 C18 1.445(3) . ?
N3 N4 1.297(3) . ?
N3 C30 1.482(3) . ?
N4 N5 1.299(3) . ?
N5 N6 1.400(3) . ?
N6 N7 1.301(3) . ?
N7 N8 1.300(3) . ?
N8 C40 1.474(3) . ?
C1 C2 1.409(3) . ?
C1 C4 1.505(3) . ?
C2 C3 1.402(3) . ?
C01L C47 1.504(5) . ?
C01L C48 1.527(5) . ?
C01L C43 1.547(4) . ?
C3 C5 1.515(3) . ?
C6 C11 1.403(3) . ?
C6 C7 1.405(4) . ?
C7 C8 1.404(4) . ?
C7 C12' 1.41(3) . ?
C7 C12 1.578(12) . ?
C8 C9 1.375(4) . ?
C9 C10 1.380(4) . ?
C10 C11 1.391(4) . ?
C11 C15 1.524(4) . ?
C12 C13 1.511(8) . ?
C12 C14 1.534(9) . ?
C12' C13' 1.514(14) . ?
C12' C14' 1.516(13) . ?
C15 C17 1.533(4) . ?
C15 C16 1.534(4) . ?
C18 C19 1.405(3) . ?
C18 C23 1.408(3) . ?
C19 C20 1.393(3) . ?
C19 C24 1.520(3) . ?
C20 C21 1.381(4) . ?
C21 C22 1.380(4) . ?
C22 C23 1.394(3) . ?
C23 C27 1.518(3) . ?
C24 C26 1.529(4) . ?
C24 C25 1.534(4) . ?
C27 C28 1.521(4) . ?
C27 C29 1.526(3) . ?
C30 C33 1.528(3) . ?
C30 C31 1.532(3) . ?
C30 C32 1.537(3) . ?
C31 C34 1.546(3) . ?
C32 C36 1.541(3) . ?
C33 C38 1.535(3) . ?
C34 C39 1.526(4) . ?
C34 C35 1.534(4) . ?
C35 C36 1.521(4) . ?
C36 C37 1.529(4) . ?
C37 C38 1.534(4) . ?
C38 C39 1.532(4) . ?
C40 C42 1.525(3) . ?
C40 C43 1.526(3) . ?
C40 C41 1.531(3) . ?
C41 C44 1.544(4) . ?
C42 C46 1.551(4) . ?
C44 C45 1.516(4) . ?
C44 C48 1.525(4) . ?
C45 C46 1.508(4) . ?
C46 C47 1.519(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Zn1 N1 95.02(8) . . ?
N2 Zn1 N3 134.01(8) . . ?
N1 Zn1 N3 122.11(8) . . ?
N2 Zn1 N6 113.75(8) . . ?
N1 Zn1 N6 114.29(8) . . ?
N3 Zn1 N6 77.08(7) . . ?
N8 Zn2 N8 131.60(11) . 2_656 ?
N8 Zn2 N5 77.87(8) . . ?
N8 Zn2 N5 124.27(8) 2_656 . ?
N8 Zn2 N5 124.27(8) . 2_656 ?
N8 Zn2 N5 77.87(7) 2_656 2_656 ?
N5 Zn2 N5 128.99(11) . 2_656 ?
C1 N1 C6 121.5(2) . . ?
C1 N1 Zn1 117.24(16) . . ?
C6 N1 Zn1 121.11(15) . . ?
C3 N2 C18 119.12(19) . . ?
C3 N2 Zn1 116.39(15) . . ?
C18 N2 Zn1 123.72(14) . . ?
N4 N3 C30 112.36(18) . . ?
N4 N3 Zn1 116.29(14) . . ?
C30 N3 Zn1 130.37(14) . . ?
N3 N4 N5 118.70(19) . . ?
N4 N5 N6 115.01(17) . . ?
N4 N5 Zn2 131.84(15) . . ?
N6 N5 Zn2 112.68(13) . . ?
N7 N6 N5 115.11(17) . . ?
N7 N6 Zn1 131.65(15) . . ?
N5 N6 Zn1 112.73(13) . . ?
N8 N7 N6 117.96(18) . . ?
N7 N8 C40 113.14(18) . . ?
N7 N8 Zn2 116.24(14) . . ?
C40 N8 Zn2 130.39(14) . . ?
N1 C1 C2 123.1(2) . . ?
N1 C1 C4 120.6(2) . . ?
C2 C1 C4 116.3(2) . . ?
C3 C2 C1 128.5(2) . . ?
C47 C01L C48 111.0(3) . . ?
C47 C01L C43 109.0(3) . . ?
C48 C01L C43 107.7(3) . . ?
N2 C3 C2 124.1(2) . . ?
N2 C3 C5 119.6(2) . . ?
C2 C3 C5 116.4(2) . . ?
C11 C6 C7 121.1(2) . . ?
C11 C6 N1 119.8(2) . . ?
C7 C6 N1 118.9(2) . . ?
C8 C7 C6 118.1(2) . . ?
C8 C7 C12' 118.0(9) . . ?
C6 C7 C12' 123.3(9) . . ?
C8 C7 C12 121.2(5) . . ?
C6 C7 C12 120.6(5) . . ?
C9 C8 C7 121.0(3) . . ?
C8 C9 C10 120.1(3) . . ?
C9 C10 C11 121.2(3) . . ?
C10 C11 C6 118.4(2) . . ?
C10 C11 C15 118.3(2) . . ?
C6 C11 C15 123.2(2) . . ?
C13 C12 C14 108.7(7) . . ?
C13 C12 C7 110.2(7) . . ?
C14 C12 C7 111.5(8) . . ?
C7 C12' C13' 116.8(17) . . ?
C7 C12' C14' 110.3(14) . . ?
C13' C12' C14' 113.3(18) . . ?
C11 C15 C17 110.3(2) . . ?
C11 C15 C16 112.7(2) . . ?
C17 C15 C16 108.6(2) . . ?
C19 C18 C23 121.1(2) . . ?
C19 C18 N2 120.1(2) . . ?
C23 C18 N2 118.77(19) . . ?
C20 C19 C18 118.3(2) . . ?
C20 C19 C24 120.0(2) . . ?
C18 C19 C24 121.7(2) . . ?
C21 C20 C19 121.4(2) . . ?
C22 C21 C20 119.6(2) . . ?
C21 C22 C23 121.5(2) . . ?
C22 C23 C18 118.1(2) . . ?
C22 C23 C27 120.1(2) . . ?
C18 C23 C27 121.8(2) . . ?
C19 C24 C26 110.3(2) . . ?
C19 C24 C25 112.8(2) . . ?
C26 C24 C25 109.5(2) . . ?
C23 C27 C28 111.3(2) . . ?
C23 C27 C29 113.4(2) . . ?
C28 C27 C29 109.6(2) . . ?
N3 C30 C33 106.92(18) . . ?
N3 C30 C31 113.12(18) . . ?
C33 C30 C31 109.52(19) . . ?
N3 C30 C32 109.45(18) . . ?
C33 C30 C32 108.75(19) . . ?
C31 C30 C32 108.99(19) . . ?
C30 C31 C34 109.3(2) . . ?
C30 C32 C36 110.25(19) . . ?
C30 C33 C38 110.09(19) . . ?
C39 C34 C35 109.6(2) . . ?
C39 C34 C31 109.7(2) . . ?
C35 C34 C31 109.3(2) . . ?
C36 C35 C34 109.6(2) . . ?
C35 C36 C37 109.8(2) . . ?
C35 C36 C32 109.4(2) . . ?
C37 C36 C32 108.9(2) . . ?
C36 C37 C38 109.5(2) . . ?
C39 C38 C37 109.2(2) . . ?
C39 C38 C33 109.3(2) . . ?
C37 C38 C33 109.7(2) . . ?
C34 C39 C38 109.5(2) . . ?
N8 C40 C42 111.63(18) . . ?
N8 C40 C43 107.46(19) . . ?
C42 C40 C43 108.8(2) . . ?
N8 C40 C41 110.67(19) . . ?
C42 C40 C41 109.5(2) . . ?
C43 C40 C41 108.8(2) . . ?
C40 C41 C44 110.0(2) . . ?
C40 C42 C46 109.6(2) . . ?
C40 C43 C01L 110.4(2) . . ?
C45 C44 C48 109.5(3) . . ?
C45 C44 C41 108.4(2) . . ?
C48 C44 C41 108.8(2) . . ?
C46 C45 C44 111.2(2) . . ?
C45 C46 C47 110.5(2) . . ?
C45 C46 C42 108.8(2) . . ?
C47 C46 C42 108.6(2) . . ?
C01L C47 C46 109.9(2) . . ?
C44 C48 C01L 110.1(2) . . ?

_refine_diff_density_max         1.360
_refine_diff_density_min         -0.421
_refine_diff_density_rms         0.080


####################################################################### 
# 
# 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_lb_216m

_database_code_depnum_ccdc_archive 'CCDC 2111220'
loop_
_audit_author_name
_audit_author_address
'Christoph Wolper'
;Universitaet Duisburg Essen
Germany
;
_audit_update_record             
;
2021-09-22 deposited with the CCDC.	2021-11-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C39 H56 Mg N2'
_chemical_formula_weight         577.16

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'
Mg Mg 0.0486 0.0363 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.4818(5)
_cell_length_b                   11.5578(6)
_cell_length_c                   17.0565(9)
_cell_angle_alpha                81.290(3)
_cell_angle_beta                 78.956(3)
_cell_angle_gamma                70.278(3)
_cell_volume                     1719.33(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9919
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      33.32

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.115
_exptl_crystal_F_000             632
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.281
_exptl_crystal_size_mid          0.208
_exptl_crystal_size_min          0.185
_exptl_absorpt_coefficient_mu    0.080
_shelx_estimated_absorpt_T_min   0.978
_shelx_estimated_absorpt_T_max   0.985
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.69
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_process_details   
; 
 SADABS
 R.H. Blessing, Acta Cryst. (1995) A51 33-38 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'Triumph Goebel mirror'
_diffrn_measurement_device_type  'Bruker D8 KAPPA II (APEX II detector)'
_diffrn_measurement_method       'Data collection strategy APEX 3/QUEEN'
_diffrn_detector_area_resol_mean 512
_diffrn_reflns_number            50637
_diffrn_reflns_av_unetI/netI     0.0325
_diffrn_reflns_av_R_equivalents  0.0283
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.880
_diffrn_reflns_theta_max         33.898
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.947
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.947
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             13161
_reflns_number_gt                9913
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'BRUKER APEX3(v2019.1-0)'
_computing_cell_refinement       'BRUKER APEX3(v2019.1-0)'
_computing_data_reduction        'BRUKER APEX3(v2019.1-0)'
_computing_structure_solution    'BRUKER APEX3(v2019.1-0)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'ORTEP/PLATON (Spek)'
_computing_publication_material  'BRUKER AXS SHELXTL (c) 2008 / Vers. 2008/4'

_refine_special_details          
;
 Treatment of hydrogen atoms:    
 Riding model on idealized geometries 
 with the 1.2 fold isotropic displacement 
 parameters of the equivalent Uij of the 
 corresponding carbon atom.
 The methyl groups are idealized with
 tetrahedral angles in a combined 
 rotating and rigid group refinement
 with the 1.5 fold isotropic displacement
 parameters of the equivalent Uij of the 
 corresponding carbon atom.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0737P)²+0.4072P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   diffmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13161
_refine_ls_number_parameters     394
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0703
_refine_ls_R_factor_gt           0.0489
_refine_ls_wR_factor_ref         0.1422
_refine_ls_wR_factor_gt          0.1290
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Mg1 Mg 0.59614(3) 0.20544(3) 0.27158(2) 0.01411(7) Uani 1 1 d . . . . .
N1 N 0.55115(8) 0.03940(7) 0.29021(5) 0.01467(14) Uani 1 1 d . . . . .
N2 N 0.36947(8) 0.30842(7) 0.26879(5) 0.01468(14) Uani 1 1 d . . . . .
C1 C 0.41082(10) 0.03199(8) 0.30960(6) 0.01600(16) Uani 1 1 d . . . . .
C2 C 0.27849(10) 0.13351(8) 0.31610(6) 0.01663(17) Uani 1 1 d . . . . .
H2 H 0.189236 0.115097 0.341513 0.020 Uiso 1 1 calc R U . . .
C3 C 0.25812(10) 0.25868(8) 0.29060(6) 0.01555(16) Uani 1 1 d . . . . .
C4 C 0.38275(12) -0.09174(9) 0.32017(7) 0.0240(2) Uani 1 1 d . . . . .
H4A H 0.378465 -0.114318 0.267768 0.036 Uiso 1 1 calc R U . . .
H4B H 0.286379 -0.085724 0.355410 0.036 Uiso 1 1 calc R U . . .
H4C H 0.465303 -0.154992 0.344162 0.036 Uiso 1 1 calc R U . . .
C5 C 0.09471(10) 0.33488(9) 0.28543(7) 0.0225(2) Uani 1 1 d . . . . .
H5A H 0.081723 0.422185 0.287617 0.034 Uiso 1 1 calc R U . . .
H5B H 0.028495 0.307572 0.330518 0.034 Uiso 1 1 calc R U . . .
H5C H 0.068129 0.324226 0.234823 0.034 Uiso 1 1 calc R U . . .
C6 C 0.66710(10) -0.07627(8) 0.27360(6) 0.01710(17) Uani 1 1 d . . . . .
C7 C 0.70812(11) -0.10711(9) 0.19383(7) 0.02107(19) Uani 1 1 d . . . . .
C8 C 0.80677(13) -0.22501(10) 0.17887(8) 0.0292(2) Uani 1 1 d . . . . .
H8 H 0.834605 -0.247611 0.125415 0.035 Uiso 1 1 calc R U . . .
C9 C 0.86444(14) -0.30921(11) 0.24061(9) 0.0343(3) Uani 1 1 d . . . . .
H9 H 0.927256 -0.390468 0.229958 0.041 Uiso 1 1 calc R U . . .
C10 C 0.83061(13) -0.27504(10) 0.31781(8) 0.0292(2) Uani 1 1 d . . . . .
H10 H 0.873938 -0.332628 0.359547 0.035 Uiso 1 1 calc R U . . .
C11 C 0.73406(11) -0.15764(9) 0.33616(7) 0.02094(19) Uani 1 1 d . . . . .
C12 C 0.64869(12) -0.01434(10) 0.12502(6) 0.0228(2) Uani 1 1 d . . . . .
H12 H 0.639800 0.069015 0.139069 0.027 Uiso 1 1 calc R U . . .
C13 C 0.49031(13) -0.00947(11) 0.11308(7) 0.0291(2) Uani 1 1 d . . . . .
H13A H 0.460708 0.047180 0.065803 0.044 Uiso 1 1 calc R U . . .
H13B H 0.417193 0.019728 0.160569 0.044 Uiso 1 1 calc R U . . .
H13C H 0.491927 -0.092192 0.105235 0.044 Uiso 1 1 calc R U . . .
C14 C 0.75666(14) -0.03599(12) 0.04555(7) 0.0315(2) Uani 1 1 d . . . . .
H14A H 0.753657 -0.109459 0.024679 0.047 Uiso 1 1 calc R U . . .
H14B H 0.860038 -0.048288 0.054438 0.047 Uiso 1 1 calc R U . . .
H14C H 0.725348 0.035937 0.006694 0.047 Uiso 1 1 calc R U . . .
C15 C 0.70777(12) -0.12037(10) 0.42078(6) 0.02290(19) Uani 1 1 d . . . . .
H15 H 0.675077 -0.028162 0.417062 0.027 Uiso 1 1 calc R U . . .
C16 C 0.58376(13) -0.16172(12) 0.47794(8) 0.0325(2) Uani 1 1 d . . . . .
H16A H 0.484469 -0.113554 0.462679 0.049 Uiso 1 1 calc R U . . .
H16B H 0.585852 -0.148397 0.533045 0.049 Uiso 1 1 calc R U . . .
H16C H 0.601873 -0.249590 0.474570 0.049 Uiso 1 1 calc R U . . .
C17 C 0.85406(13) -0.16935(12) 0.45868(7) 0.0296(2) Uani 1 1 d . . . . .
H17A H 0.937322 -0.151917 0.420388 0.044 Uiso 1 1 calc R U . . .
H17B H 0.878721 -0.258686 0.472408 0.044 Uiso 1 1 calc R U . . .
H17C H 0.839350 -0.128665 0.507382 0.044 Uiso 1 1 calc R U . . .
C18 C 0.32498(9) 0.43446(8) 0.23338(6) 0.01627(16) Uani 1 1 d . . . . .
C19 C 0.30351(11) 0.45874(9) 0.15256(6) 0.01988(18) Uani 1 1 d . . . . .
C20 C 0.26650(12) 0.58088(10) 0.11855(7) 0.0265(2) Uani 1 1 d . . . . .
H20 H 0.254326 0.598403 0.063551 0.032 Uiso 1 1 calc R U . . .
C21 C 0.24722(13) 0.67666(10) 0.16314(8) 0.0296(2) Uani 1 1 d . . . . .
H21 H 0.222798 0.759104 0.138760 0.035 Uiso 1 1 calc R U . . .
C22 C 0.26348(12) 0.65246(9) 0.24326(7) 0.0252(2) Uani 1 1 d . . . . .
H22 H 0.248079 0.719072 0.273828 0.030 Uiso 1 1 calc R U . . .
C23 C 0.30223(10) 0.53168(8) 0.28033(6) 0.01887(18) Uani 1 1 d . . . . .
C24 C 0.31742(12) 0.35697(10) 0.10157(7) 0.0240(2) Uani 1 1 d . . . . .
H24 H 0.323159 0.279696 0.138071 0.029 Uiso 1 1 calc R U . . .
C25 C 0.17911(16) 0.38739(15) 0.05855(9) 0.0415(3) Uani 1 1 d . . . . .
H25A H 0.175072 0.459607 0.019560 0.062 Uiso 1 1 calc R U . . .
H25B H 0.086479 0.405302 0.098015 0.062 Uiso 1 1 calc R U . . .
H25C H 0.187560 0.316668 0.030627 0.062 Uiso 1 1 calc R U . . .
C26 C 0.46211(14) 0.33209(12) 0.04056(8) 0.0322(2) Uani 1 1 d . . . . .
H26A H 0.469897 0.264678 0.009684 0.048 Uiso 1 1 calc R U . . .
H26B H 0.550038 0.308843 0.068685 0.048 Uiso 1 1 calc R U . . .
H26C H 0.459377 0.406749 0.004117 0.048 Uiso 1 1 calc R U . . .
C27 C 0.31660(12) 0.50717(9) 0.36916(7) 0.02214(19) Uani 1 1 d . . . . .
H27 H 0.407292 0.432705 0.375536 0.027 Uiso 1 1 calc R U . . .
C28 C 0.18000(13) 0.47918(11) 0.42192(7) 0.0292(2) Uani 1 1 d . . . . .
H28A H 0.087164 0.546262 0.412128 0.044 Uiso 1 1 calc R U . . .
H28B H 0.191546 0.471875 0.478514 0.044 Uiso 1 1 calc R U . . .
H28C H 0.173787 0.401467 0.408924 0.044 Uiso 1 1 calc R U . . .
C29 C 0.34194(17) 0.61344(11) 0.40243(9) 0.0372(3) Uani 1 1 d . . . . .
H29A H 0.422725 0.638504 0.366636 0.056 Uiso 1 1 calc R U . . .
H29B H 0.371178 0.586121 0.455947 0.056 Uiso 1 1 calc R U . . .
H29C H 0.248104 0.683626 0.405968 0.056 Uiso 1 1 calc R U . . .
C30 C 0.82393(11) 0.22673(10) 0.18796(6) 0.02003(18) Uani 1 1 d . . . . .
C31 C 0.87139(10) 0.13659(9) 0.25211(6) 0.01889(18) Uani 1 1 d . . . . .
C32 C 0.81634(11) 0.19538(10) 0.32420(6) 0.02168(19) Uani 1 1 d . . . . .
C33 C 0.73820(11) 0.32203(10) 0.30391(7) 0.0251(2) Uani 1 1 d . . . . .
C34 C 0.74258(11) 0.34173(9) 0.22003(7) 0.0238(2) Uani 1 1 d . . . . .
C35 C 0.87598(14) 0.20899(14) 0.10047(7) 0.0343(3) Uani 1 1 d . . . . .
H35A H 0.804065 0.270466 0.068755 0.051 Uiso 1 1 calc R U . . .
H35B H 0.881407 0.125918 0.091054 0.051 Uiso 1 1 calc R U . . .
H35C H 0.976444 0.218996 0.084503 0.051 Uiso 1 1 calc R U . . .
C36 C 0.98104(12) 0.00891(10) 0.24225(8) 0.0301(2) Uani 1 1 d . . . . .
H36A H 0.952151 -0.028744 0.202674 0.045 Uiso 1 1 calc R U . . .
H36B H 0.978950 -0.041526 0.293845 0.045 Uiso 1 1 calc R U . . .
H36C H 1.083505 0.013766 0.223802 0.045 Uiso 1 1 calc R U . . .
C37 C 0.85116(15) 0.14389(15) 0.40714(7) 0.0367(3) Uani 1 1 d . . . . .
H37A H 0.914113 0.057058 0.406344 0.055 Uiso 1 1 calc R U . . .
H37B H 0.756348 0.150157 0.443895 0.055 Uiso 1 1 calc R U . . .
H37C H 0.905749 0.190860 0.425292 0.055 Uiso 1 1 calc R U . . .
C38 C 0.69301(15) 0.42104(16) 0.36011(11) 0.0507(4) Uani 1 1 d . . . . .
H38A H 0.784132 0.430855 0.373439 0.076 Uiso 1 1 calc R U . . .
H38B H 0.632160 0.397714 0.409294 0.076 Uiso 1 1 calc R U . . .
H38C H 0.633236 0.499143 0.334258 0.076 Uiso 1 1 calc R U . . .
C39 C 0.68960(14) 0.46401(12) 0.17123(10) 0.0408(3) Uani 1 1 d . . . . .
H39A H 0.775203 0.495497 0.151939 0.061 Uiso 1 1 calc R U . . .
H39B H 0.610578 0.522926 0.204696 0.061 Uiso 1 1 calc R U . . .
H39C H 0.648527 0.453179 0.125307 0.061 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg1 N1 2.0693(8) . ?
Mg1 N2 2.0817(8) . ?
Mg1 C33 2.3809(10) . ?
Mg1 C32 2.3877(10) . ?
Mg1 C34 2.4023(10) . ?
Mg1 C30 2.4149(10) . ?
Mg1 C31 2.4292(9) . ?
N1 C1 1.3367(11) . ?
N1 C6 1.4421(11) . ?
N2 C3 1.3335(11) . ?
N2 C18 1.4426(11) . ?
C1 C2 1.3986(12) . ?
C1 C4 1.5195(13) . ?
C2 C3 1.4044(12) . ?
C3 C5 1.5140(12) . ?
C6 C11 1.4067(14) . ?
C6 C7 1.4071(14) . ?
C7 C8 1.3966(14) . ?
C7 C12 1.5196(15) . ?
C8 C9 1.3806(18) . ?
C9 C10 1.3795(18) . ?
C10 C11 1.3991(14) . ?
C11 C15 1.5195(15) . ?
C12 C14 1.5317(16) . ?
C12 C13 1.5351(15) . ?
C15 C16 1.5364(16) . ?
C15 C17 1.5378(14) . ?
C18 C19 1.4042(14) . ?
C18 C23 1.4119(13) . ?
C19 C20 1.3957(14) . ?
C19 C24 1.5228(15) . ?
C20 C21 1.3793(17) . ?
C21 C22 1.3804(18) . ?
C22 C23 1.3996(14) . ?
C23 C27 1.5224(15) . ?
C24 C26 1.5248(16) . ?
C24 C25 1.5366(16) . ?
C27 C28 1.5298(16) . ?
C27 C29 1.5332(15) . ?
C30 C31 1.4185(14) . ?
C30 C34 1.4239(14) . ?
C30 C35 1.5015(15) . ?
C31 C32 1.4191(14) . ?
C31 C36 1.5032(14) . ?
C32 C33 1.4228(16) . ?
C32 C37 1.5018(16) . ?
C33 C34 1.4090(17) . ?
C33 C38 1.5019(16) . ?
C34 C39 1.5057(16) . ?

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 Mg1 N2 92.90(3) . . ?
N1 Mg1 C33 146.54(4) . . ?
N2 Mg1 C33 112.58(4) . . ?
N1 Mg1 C32 113.00(4) . . ?
N2 Mg1 C32 143.04(4) . . ?
C33 Mg1 C32 34.72(4) . . ?
N1 Mg1 C34 155.77(4) . . ?
N2 Mg1 C34 107.13(3) . . ?
C33 Mg1 C34 34.26(4) . . ?
C32 Mg1 C34 57.30(4) . . ?
N1 Mg1 C30 121.44(4) . . ?
N2 Mg1 C30 130.78(4) . . ?
C33 Mg1 C30 56.93(4) . . ?
C32 Mg1 C30 56.90(4) . . ?
C34 Mg1 C30 34.38(3) . . ?
N1 Mg1 C31 101.74(3) . . ?
N2 Mg1 C31 163.80(4) . . ?
C33 Mg1 C31 57.11(3) . . ?
C32 Mg1 C31 34.26(3) . . ?
C34 Mg1 C31 57.03(3) . . ?
C30 Mg1 C31 34.05(3) . . ?
C1 N1 C6 114.36(7) . . ?
C1 N1 Mg1 122.91(6) . . ?
C6 N1 Mg1 122.31(6) . . ?
C3 N2 C18 115.47(7) . . ?
C3 N2 Mg1 122.41(6) . . ?
C18 N2 Mg1 121.66(6) . . ?
N1 C1 C2 124.71(8) . . ?
N1 C1 C4 121.11(8) . . ?
C2 C1 C4 114.02(8) . . ?
C1 C2 C3 129.53(8) . . ?
N2 C3 C2 124.99(8) . . ?
N2 C3 C5 121.28(8) . . ?
C2 C3 C5 113.65(8) . . ?
C11 C6 C7 120.99(9) . . ?
C11 C6 N1 120.59(9) . . ?
C7 C6 N1 118.40(8) . . ?
C8 C7 C6 118.48(10) . . ?
C8 C7 C12 120.37(10) . . ?
C6 C7 C12 121.14(8) . . ?
C9 C8 C7 120.98(11) . . ?
C10 C9 C8 119.83(10) . . ?
C9 C10 C11 121.62(10) . . ?
C10 C11 C6 117.76(10) . . ?
C10 C11 C15 120.10(9) . . ?
C6 C11 C15 122.13(9) . . ?
C7 C12 C14 112.86(9) . . ?
C7 C12 C13 112.91(10) . . ?
C14 C12 C13 109.45(9) . . ?
C11 C15 C16 114.05(9) . . ?
C11 C15 C17 111.69(9) . . ?
C16 C15 C17 108.41(9) . . ?
C19 C18 C23 120.86(9) . . ?
C19 C18 N2 119.33(8) . . ?
C23 C18 N2 119.80(9) . . ?
C20 C19 C18 118.43(10) . . ?
C20 C19 C24 119.26(10) . . ?
C18 C19 C24 122.31(9) . . ?
C21 C20 C19 121.36(11) . . ?
C20 C21 C22 119.86(10) . . ?
C21 C22 C23 121.28(10) . . ?
C22 C23 C18 118.14(10) . . ?
C22 C23 C27 120.45(9) . . ?
C18 C23 C27 121.40(8) . . ?
C19 C24 C26 111.08(9) . . ?
C19 C24 C25 111.89(10) . . ?
C26 C24 C25 110.01(10) . . ?
C23 C27 C28 113.33(9) . . ?
C23 C27 C29 113.22(9) . . ?
C28 C27 C29 107.90(10) . . ?
C31 C30 C34 108.49(9) . . ?
C31 C30 C35 125.13(10) . . ?
C34 C30 C35 125.45(11) . . ?
C31 C30 Mg1 73.53(5) . . ?
C34 C30 Mg1 72.32(6) . . ?
C35 C30 Mg1 128.80(7) . . ?
C30 C31 C32 107.48(9) . . ?
C30 C31 C36 124.80(10) . . ?
C32 C31 C36 127.02(10) . . ?
C30 C31 Mg1 72.42(5) . . ?
C32 C31 Mg1 71.27(5) . . ?
C36 C31 Mg1 129.22(7) . . ?
C31 C32 C33 108.03(9) . . ?
C31 C32 C37 128.07(11) . . ?
C33 C32 C37 123.25(11) . . ?
C31 C32 Mg1 74.47(5) . . ?
C33 C32 Mg1 72.38(6) . . ?
C37 C32 Mg1 126.10(7) . . ?
C34 C33 C32 108.39(9) . . ?
C34 C33 C38 125.72(12) . . ?
C32 C33 C38 124.42(12) . . ?
C34 C33 Mg1 73.70(6) . . ?
C32 C33 Mg1 72.90(5) . . ?
C38 C33 Mg1 130.28(7) . . ?
C33 C34 C30 107.58(9) . . ?
C33 C34 C39 126.74(11) . . ?
C30 C34 C39 125.25(12) . . ?
C33 C34 Mg1 72.04(6) . . ?
C30 C34 Mg1 73.29(6) . . ?
C39 C34 Mg1 126.12(7) . . ?

_refine_diff_density_max         0.509
_refine_diff_density_min         -0.382
_refine_diff_density_rms         0.055

####################################################################### 
# 
# 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_lb_210m

_database_code_depnum_ccdc_archive 'CCDC 2111219'
loop_
_audit_author_name
_audit_author_address
'Christoph Wolper'
;Universitaet Duisburg Essen
Germany
;
_audit_update_record             
;
2021-09-22 deposited with the CCDC.	2021-11-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C39 H56 N2 Zn2'
_chemical_formula_weight         683.59

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   11.0628(6)
_cell_length_b                   13.3567(7)
_cell_length_c                   12.7357(7)
_cell_angle_alpha                90
_cell_angle_beta                 92.424(2)
_cell_angle_gamma                90
_cell_volume                     1880.18(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9508
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      33.08

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.207
_exptl_crystal_F_000             728
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.516
_exptl_crystal_size_mid          0.333
_exptl_crystal_size_min          0.295
_exptl_absorpt_coefficient_mu    1.302
_shelx_estimated_absorpt_T_min   0.553
_shelx_estimated_absorpt_T_max   0.700
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.62
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_process_details   
; 
 SADABS
 R.H. Blessing, Acta Cryst. (1995) A51 33-38 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'Triumph Goebel mirror'
_diffrn_measurement_device_type  'Bruker D8 KAPPA II (APEX II detector)'
_diffrn_measurement_method       'Data collection strategy APEX 3/QUEEN'
_diffrn_detector_area_resol_mean 512
_diffrn_reflns_number            108008
_diffrn_reflns_av_unetI/netI     0.0238
_diffrn_reflns_av_R_equivalents  0.0271
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.389
_diffrn_reflns_theta_max         33.206
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             14383
_reflns_number_gt                13745
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.928
_reflns_Friedel_fraction_max     0.997
_reflns_Friedel_fraction_full    0.996

_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.
;

_computing_data_collection       'BRUKER APEX3(v2019.1-0)'
_computing_cell_refinement       'BRUKER APEX3(v2019.1-0)'
_computing_data_reduction        'BRUKER APEX3(v2019.1-0)'
_computing_structure_solution    'BRUKER APEX3(v2019.1-0)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'ORTEP/PLATON (Spek)'
_computing_publication_material  'BRUKER AXS SHELXTL (c) 2008 / Vers. 2008/4'

_refine_special_details          
;
 Treatment of hydrogen atoms:    
 Riding model on idealized geometries 
 with the 1.2 fold isotropic displacement 
 parameters of the equivalent Uij of the 
 corresponding carbon atom.
 The methyl groups are idealized with
 tetrahedral angles in a combined 
 rotating and rigid group refinement
 with the 1.5 fold isotropic displacement
 parameters of the equivalent Uij of the 
 corresponding carbon atom.
 Disorder:
 An isopropyl group is disorderd over two positions. The corresponding bond 
 length and angles were restrained to be equal (SADI)
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0312P)²+0.0127P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   diffmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 6397 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.0044(17)
_chemical_absolute_configuration .
_refine_ls_number_reflns         14383
_refine_ls_number_parameters     424
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0207
_refine_ls_R_factor_gt           0.0191
_refine_ls_wR_factor_ref         0.0510
_refine_ls_wR_factor_gt          0.0504
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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 0.27035(2) 0.59902(2) 0.21696(2) 0.01302(3) Uani 1 1 d . . . . .
Zn2 Zn 0.09600(2) 0.53861(2) 0.28625(2) 0.02070(4) Uani 1 1 d . . . . .
N1 N 0.38366(9) 0.70658(8) 0.25633(8) 0.01344(17) Uani 1 1 d . . . . .
N2 N 0.36401(9) 0.54687(8) 0.10174(8) 0.01372(17) Uani 1 1 d . . . . .
C1 C 0.48253(11) 0.72762(9) 0.20506(10) 0.0147(2) Uani 1 1 d . . . . .
C2 C 0.52021(11) 0.67216(10) 0.11849(10) 0.0175(2) Uani 1 1 d . . . . .
H2 H 0.590333 0.696525 0.086317 0.021 Uiso 1 1 calc R U . . .
C3 C 0.46818(10) 0.58562(9) 0.07314(9) 0.0155(2) Uani 1 1 d . . . . .
C4 C 0.56126(12) 0.81504(11) 0.24042(12) 0.0215(2) Uani 1 1 d . . . . .
H4A H 0.633824 0.816904 0.198913 0.032 Uiso 1 1 calc R U . . .
H4B H 0.584987 0.807230 0.314977 0.032 Uiso 1 1 calc R U . . .
H4C H 0.515923 0.877569 0.230249 0.032 Uiso 1 1 calc R U . . .
C5 C 0.53543(12) 0.53468(12) -0.01273(11) 0.0223(2) Uani 1 1 d . . . . .
H5A H 0.486138 0.536629 -0.078473 0.033 Uiso 1 1 calc R U . . .
H5B H 0.551632 0.464885 0.006984 0.033 Uiso 1 1 calc R U . . .
H5C H 0.612149 0.569469 -0.022427 0.033 Uiso 1 1 calc R U . . .
C6 C 0.35409(10) 0.75832(9) 0.35016(10) 0.0145(2) Uani 1 1 d . . . . .
C7 C 0.37889(12) 0.71036(10) 0.44719(10) 0.0188(2) Uani 1 1 d . . . . .
C8 C 0.33663(14) 0.75555(12) 0.53785(11) 0.0245(3) Uani 1 1 d . . . . .
H8 H 0.352485 0.724428 0.604080 0.029 Uiso 1 1 calc R U . . .
C9 C 0.27241(13) 0.84431(13) 0.53332(12) 0.0260(3) Uani 1 1 d . . . . .
H9 H 0.244709 0.873771 0.595800 0.031 Uiso 1 1 calc R U . . .
C10 C 0.24876(12) 0.89000(11) 0.43698(12) 0.0228(3) Uani 1 1 d . . . . .
H10 H 0.204400 0.950912 0.434116 0.027 Uiso 1 1 calc R U . . .
C11 C 0.28871(11) 0.84845(10) 0.34398(10) 0.0167(2) Uani 1 1 d . . . . .
C12 C 0.45041(16) 0.61340(11) 0.45472(11) 0.0269(3) Uani 1 1 d D . . . .
H12 H 0.462624 0.589959 0.381348 0.032 Uiso 0.556(19) 1 calc R U P A 1
H12' H 0.431481 0.576142 0.387922 0.032 Uiso 0.444(19) 1 calc R U P A 2
C13 C 0.5813(5) 0.6350(4) 0.5082(8) 0.0401(13) Uani 0.556(19) 1 d D . P A 1
H13A H 0.630463 0.574071 0.506443 0.060 Uiso 0.556(19) 1 calc R U P A 1
H13B H 0.572723 0.655841 0.581292 0.060 Uiso 0.556(19) 1 calc R U P A 1
H13C H 0.620868 0.688446 0.469594 0.060 Uiso 0.556(19) 1 calc R U P A 1
C14 C 0.3907(7) 0.5322(5) 0.5100(7) 0.0440(13) Uani 0.556(19) 1 d D . P A 1
H14A H 0.311839 0.518303 0.475019 0.066 Uiso 0.556(19) 1 calc R U P A 1
H14B H 0.379167 0.552193 0.582906 0.066 Uiso 0.556(19) 1 calc R U P A 1
H14C H 0.441049 0.471923 0.508901 0.066 Uiso 0.556(19) 1 calc R U P A 1
C13' C 0.5788(6) 0.6275(5) 0.4605(11) 0.038(2) Uani 0.444(19) 1 d D . P A 2
H13D H 0.602306 0.670541 0.402478 0.057 Uiso 0.444(19) 1 calc R U P A 2
H13E H 0.619086 0.562473 0.455365 0.057 Uiso 0.444(19) 1 calc R U P A 2
H13F H 0.602757 0.659179 0.527585 0.057 Uiso 0.444(19) 1 calc R U P A 2
C14' C 0.4071(7) 0.5448(8) 0.5462(9) 0.0399(18) Uani 0.444(19) 1 d D . P A 2
H14D H 0.318726 0.538782 0.541128 0.060 Uiso 0.444(19) 1 calc R U P A 2
H14E H 0.431922 0.574618 0.614034 0.060 Uiso 0.444(19) 1 calc R U P A 2
H14F H 0.443546 0.478273 0.540445 0.060 Uiso 0.444(19) 1 calc R U P A 2
C15 C 0.25402(12) 0.89550(10) 0.23865(12) 0.0206(2) Uani 1 1 d . . . . .
H15 H 0.311921 0.870219 0.186582 0.025 Uiso 1 1 calc R U . . .
C16 C 0.26189(19) 1.00970(12) 0.23908(16) 0.0368(4) Uani 1 1 d . . . . .
H16A H 0.244643 1.035089 0.167817 0.055 Uiso 1 1 calc R U . . .
H16B H 0.343429 1.030325 0.263176 0.055 Uiso 1 1 calc R U . . .
H16C H 0.202642 1.036938 0.286513 0.055 Uiso 1 1 calc R U . . .
C17 C 0.12696(15) 0.86147(15) 0.20175(16) 0.0360(4) Uani 1 1 d . . . . .
H17A H 0.108141 0.887469 0.130983 0.054 Uiso 1 1 calc R U . . .
H17B H 0.067688 0.887007 0.250149 0.054 Uiso 1 1 calc R U . . .
H17C H 0.123767 0.788149 0.200520 0.054 Uiso 1 1 calc R U . . .
C18 C 0.31637(11) 0.45657(9) 0.05651(9) 0.01392(19) Uani 1 1 d . . . . .
C19 C 0.34156(12) 0.36500(10) 0.10754(10) 0.0181(2) Uani 1 1 d . . . . .
C20 C 0.27623(13) 0.28053(10) 0.07490(12) 0.0230(3) Uani 1 1 d . . . . .
H20 H 0.290304 0.218713 0.110227 0.028 Uiso 1 1 calc R U . . .
C21 C 0.19133(13) 0.28486(11) -0.00787(12) 0.0241(3) Uani 1 1 d . . . . .
H21 H 0.146486 0.226852 -0.028169 0.029 Uiso 1 1 calc R U . . .
C22 C 0.17208(12) 0.37456(11) -0.06109(12) 0.0224(3) Uani 1 1 d . . . . .
H22 H 0.116351 0.376619 -0.119889 0.027 Uiso 1 1 calc R U . . .
C23 C 0.23286(11) 0.46144(10) -0.02991(10) 0.0173(2) Uani 1 1 d . . . . .
C24 C 0.43653(14) 0.35739(11) 0.19646(12) 0.0246(3) Uani 1 1 d . . . . .
H24 H 0.477947 0.423785 0.202992 0.030 Uiso 1 1 calc R U . . .
C25 C 0.53252(16) 0.27904(14) 0.17328(14) 0.0327(3) Uani 1 1 d . . . . .
H25A H 0.495318 0.212451 0.170803 0.049 Uiso 1 1 calc R U . . .
H25B H 0.596638 0.280653 0.228762 0.049 Uiso 1 1 calc R U . . .
H25C H 0.567154 0.293791 0.105429 0.049 Uiso 1 1 calc R U . . .
C26 C 0.37893(19) 0.33546(17) 0.30112(14) 0.0390(4) Uani 1 1 d . . . . .
H26A H 0.321236 0.388640 0.316435 0.059 Uiso 1 1 calc R U . . .
H26B H 0.442124 0.332606 0.357333 0.059 Uiso 1 1 calc R U . . .
H26C H 0.336520 0.271085 0.296647 0.059 Uiso 1 1 calc R U . . .
C27 C 0.20565(13) 0.56024(11) -0.08482(11) 0.0233(3) Uani 1 1 d . . . . .
H27 H 0.269559 0.609168 -0.061130 0.028 Uiso 1 1 calc R U . . .
C28 C 0.20907(18) 0.55114(16) -0.20449(13) 0.0364(4) Uani 1 1 d . . . . .
H28A H 0.141833 0.508969 -0.230624 0.055 Uiso 1 1 calc R U . . .
H28B H 0.285892 0.520808 -0.223222 0.055 Uiso 1 1 calc R U . . .
H28C H 0.201683 0.617815 -0.236230 0.055 Uiso 1 1 calc R U . . .
C29 C 0.08354(16) 0.60136(17) -0.05257(14) 0.0374(4) Uani 1 1 d . . . . .
H29A H 0.068157 0.665902 -0.087214 0.056 Uiso 1 1 calc R U . . .
H29B H 0.084980 0.610438 0.023826 0.056 Uiso 1 1 calc R U . . .
H29C H 0.019280 0.554070 -0.073687 0.056 Uiso 1 1 calc R U . . .
C30 C -0.10196(13) 0.55764(15) 0.32074(14) 0.0330(4) Uani 1 1 d . . . . .
C31 C -0.09020(15) 0.47144(16) 0.25708(13) 0.0366(4) Uani 1 1 d . . . . .
C32 C -0.01718(15) 0.39994(12) 0.31434(12) 0.0278(3) Uani 1 1 d . . . . .
C33 C 0.01505(12) 0.44299(10) 0.41383(11) 0.0193(2) Uani 1 1 d . . . . .
C34 C -0.03724(12) 0.54063(12) 0.41753(11) 0.0224(2) Uani 1 1 d . . . . .
C35 C -0.1732(2) 0.6513(2) 0.2935(2) 0.0618(8) Uani 1 1 d . . . . .
H35A H -0.222480 0.640171 0.228810 0.093 Uiso 1 1 calc R U . . .
H35B H -0.117276 0.706998 0.283089 0.093 Uiso 1 1 calc R U . . .
H35C H -0.226036 0.667531 0.350978 0.093 Uiso 1 1 calc R U . . .
C36 C -0.1502(2) 0.4560(3) 0.14988(18) 0.0704(10) Uani 1 1 d . . . . .
H36A H -0.150827 0.519357 0.110990 0.106 Uiso 1 1 calc R U . . .
H36B H -0.233540 0.433102 0.157486 0.106 Uiso 1 1 calc R U . . .
H36C H -0.105325 0.405618 0.111430 0.106 Uiso 1 1 calc R U . . .
C37 C 0.0148(2) 0.29595(15) 0.27942(17) 0.0498(6) Uani 1 1 d . . . . .
H37A H -0.051374 0.250020 0.294490 0.075 Uiso 1 1 calc R U . . .
H37B H 0.089023 0.273976 0.317311 0.075 Uiso 1 1 calc R U . . .
H37C H 0.027435 0.296146 0.203728 0.075 Uiso 1 1 calc R U . . .
C38 C 0.08392(16) 0.39225(12) 0.50278(13) 0.0279(3) Uani 1 1 d . . . . .
H38A H 0.148790 0.351441 0.474829 0.042 Uiso 1 1 calc R U . . .
H38B H 0.028976 0.349268 0.540941 0.042 Uiso 1 1 calc R U . . .
H38C H 0.119000 0.442907 0.550674 0.042 Uiso 1 1 calc R U . . .
C39 C -0.02766(18) 0.61091(12) 0.50984(15) 0.0349(4) Uani 1 1 d . . . . .
H39A H 0.016799 0.671110 0.490342 0.052 Uiso 1 1 calc R U . . .
H39B H 0.015414 0.577674 0.568942 0.052 Uiso 1 1 calc R U . . .
H39C H -0.108968 0.629732 0.530368 0.052 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N1 1.9580(10) . ?
Zn1 N2 1.9598(10) . ?
Zn1 Zn2 2.3008(2) . ?
Zn2 C31 2.2631(15) . ?
Zn2 C30 2.2661(15) . ?
Zn2 C32 2.2725(14) . ?
Zn2 C34 2.2754(13) . ?
Zn2 C33 2.2795(13) . ?
N1 C1 1.3275(15) . ?
N1 C6 1.4302(16) . ?
N2 C3 1.3282(15) . ?
N2 C18 1.4278(16) . ?
C1 C2 1.4060(18) . ?
C1 C4 1.5137(18) . ?
C2 C3 1.4046(18) . ?
C3 C5 1.5104(17) . ?
C6 C11 1.4049(17) . ?
C6 C7 1.4085(18) . ?
C7 C8 1.4007(19) . ?
C7 C12 1.519(2) . ?
C8 C9 1.382(2) . ?
C9 C10 1.385(2) . ?
C10 C11 1.3966(19) . ?
C11 C15 1.516(2) . ?
C12 C13' 1.431(7) . ?
C12 C14 1.465(6) . ?
C12 C14' 1.573(6) . ?
C12 C13 1.600(5) . ?
C15 C16 1.528(2) . ?
C15 C17 1.532(2) . ?
C18 C19 1.4073(18) . ?
C18 C23 1.4082(17) . ?
C19 C20 1.3938(19) . ?
C19 C24 1.5152(19) . ?
C20 C21 1.383(2) . ?
C21 C22 1.389(2) . ?
C22 C23 1.3906(19) . ?
C23 C27 1.518(2) . ?
C24 C25 1.529(2) . ?
C24 C26 1.530(2) . ?
C27 C29 1.530(2) . ?
C27 C28 1.531(2) . ?
C30 C31 1.417(3) . ?
C30 C34 1.417(2) . ?
C30 C35 1.511(3) . ?
C31 C32 1.431(3) . ?
C31 C36 1.507(3) . ?
C32 C33 1.423(2) . ?
C32 C37 1.505(3) . ?
C33 C34 1.428(2) . ?
C33 C38 1.500(2) . ?
C34 C39 1.505(2) . ?

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 N2 95.71(4) . . ?
N1 Zn1 Zn2 134.19(3) . . ?
N2 Zn1 Zn2 129.86(3) . . ?
C31 Zn2 C30 36.47(8) . . ?
C31 Zn2 C32 36.77(7) . . ?
C30 Zn2 C32 61.15(7) . . ?
C31 Zn2 C34 60.78(6) . . ?
C30 Zn2 C34 36.37(6) . . ?
C32 Zn2 C34 61.03(6) . . ?
C31 Zn2 C33 60.83(6) . . ?
C30 Zn2 C33 60.83(5) . . ?
C32 Zn2 C33 36.43(5) . . ?
C34 Zn2 C33 36.55(5) . . ?
C31 Zn2 Zn1 148.00(4) . . ?
C30 Zn2 Zn1 150.19(5) . . ?
C32 Zn2 Zn1 145.35(4) . . ?
C34 Zn2 Zn1 149.01(4) . . ?
C33 Zn2 Zn1 146.18(4) . . ?
C1 N1 C6 122.08(10) . . ?
C1 N1 Zn1 124.14(9) . . ?
C6 N1 Zn1 113.70(7) . . ?
C3 N2 C18 121.89(10) . . ?
C3 N2 Zn1 124.00(8) . . ?
C18 N2 Zn1 113.86(7) . . ?
N1 C1 C2 123.50(11) . . ?
N1 C1 C4 119.51(11) . . ?
C2 C1 C4 116.98(11) . . ?
C3 C2 C1 128.76(11) . . ?
N2 C3 C2 123.58(11) . . ?
N2 C3 C5 118.86(11) . . ?
C2 C3 C5 117.56(11) . . ?
C11 C6 C7 121.30(11) . . ?
C11 C6 N1 120.17(11) . . ?
C7 C6 N1 118.05(11) . . ?
C8 C7 C6 117.89(13) . . ?
C8 C7 C12 120.44(13) . . ?
C6 C7 C12 121.66(12) . . ?
C9 C8 C7 121.61(14) . . ?
C8 C9 C10 119.50(13) . . ?
C9 C10 C11 121.42(13) . . ?
C10 C11 C6 118.27(12) . . ?
C10 C11 C15 120.56(12) . . ?
C6 C11 C15 121.01(11) . . ?
C13' C12 C7 113.8(3) . . ?
C14 C12 C7 114.6(3) . . ?
C13' C12 C14' 111.8(4) . . ?
C7 C12 C14' 111.7(4) . . ?
C14 C12 C13 110.3(3) . . ?
C7 C12 C13 109.4(2) . . ?
C11 C15 C16 113.48(13) . . ?
C11 C15 C17 110.06(12) . . ?
C16 C15 C17 110.41(14) . . ?
C19 C18 C23 120.77(11) . . ?
C19 C18 N2 119.03(10) . . ?
C23 C18 N2 119.67(11) . . ?
C20 C19 C18 118.40(12) . . ?
C20 C19 C24 120.20(12) . . ?
C18 C19 C24 121.39(12) . . ?
C21 C20 C19 121.35(13) . . ?
C20 C21 C22 119.56(12) . . ?
C21 C22 C23 121.21(13) . . ?
C22 C23 C18 118.56(12) . . ?
C22 C23 C27 120.65(12) . . ?
C18 C23 C27 120.74(12) . . ?
C19 C24 C25 111.53(12) . . ?
C19 C24 C26 111.27(14) . . ?
C25 C24 C26 110.82(13) . . ?
C23 C27 C29 110.40(13) . . ?
C23 C27 C28 112.15(13) . . ?
C29 C27 C28 110.79(13) . . ?
C31 C30 C34 108.19(15) . . ?
C31 C30 C35 126.93(19) . . ?
C34 C30 C35 124.9(2) . . ?
C31 C30 Zn2 71.65(9) . . ?
C34 C30 Zn2 72.17(8) . . ?
C35 C30 Zn2 123.18(13) . . ?
C30 C31 C32 108.31(14) . . ?
C30 C31 C36 125.6(2) . . ?
C32 C31 C36 126.0(2) . . ?
C30 C31 Zn2 71.88(9) . . ?
C32 C31 Zn2 71.97(8) . . ?
C36 C31 Zn2 124.48(13) . . ?
C33 C32 C31 107.40(15) . . ?
C33 C32 C37 125.65(18) . . ?
C31 C32 C37 126.87(17) . . ?
C33 C32 Zn2 72.05(8) . . ?
C31 C32 Zn2 71.26(8) . . ?
C37 C32 Zn2 124.60(12) . . ?
C32 C33 C34 108.17(14) . . ?
C32 C33 C38 126.16(14) . . ?
C34 C33 C38 125.52(13) . . ?
C32 C33 Zn2 71.51(8) . . ?
C34 C33 Zn2 71.57(7) . . ?
C38 C33 Zn2 126.09(10) . . ?
C30 C34 C33 107.94(14) . . ?
C30 C34 C39 126.57(16) . . ?
C33 C34 C39 125.47(14) . . ?
C30 C34 Zn2 71.46(8) . . ?
C33 C34 Zn2 71.88(7) . . ?
C39 C34 Zn2 123.72(10) . . ?

_refine_diff_density_max         0.421
_refine_diff_density_min         -0.223
_refine_diff_density_rms         0.044

####################################################################### 
# 
# 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_lb_241_tw5_comp1

_database_code_depnum_ccdc_archive 'CCDC 2111224'
loop_
_audit_author_name
_audit_author_address
'Christoph Wolper'
;Universitaet Duisburg Essen
Germany
;
_audit_update_record             
;
2021-09-22 deposited with the CCDC.	2021-11-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C109.75 H149 N15 Zn3'
_chemical_formula_weight         1874.54

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   16.1999(12)
_cell_length_b                   26.0860(19)
_cell_length_c                   27.400(2)
_cell_angle_alpha                67.694(3)
_cell_angle_beta                 89.990(4)
_cell_angle_gamma                82.864(4)
_cell_volume                     10615.4(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9501
_cell_measurement_theta_min      2.99
_cell_measurement_theta_max      79.40

_exptl_crystal_description       tablet
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.173
_exptl_crystal_F_000             4010
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.238
_exptl_crystal_size_mid          0.193
_exptl_crystal_size_min          0.103
_exptl_absorpt_coefficient_mu    1.184
_shelx_estimated_absorpt_T_min   0.766
_shelx_estimated_absorpt_T_max   0.888
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.61
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_process_details   
; 
 TWINABS
 R.H. Blessing, Acta Cryst. (1995) A51 33-38 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed tube'
_diffrn_source_type              'INCOATEC I\mS 3.0'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_measurement_device_type  'Bruker D8 Venture (Photon II detector)'
_diffrn_measurement_method       'Data collection strategy APEX 3/Queen'
_diffrn_detector_area_resol_mean 7.3910
_diffrn_reflns_number            374590
_diffrn_reflns_av_unetI/netI     0.0712
_diffrn_reflns_av_R_equivalents  0.1195
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         2.752
_diffrn_reflns_theta_max         79.593
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             43822
_reflns_number_gt                35982
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _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.
;

_computing_data_collection       'Bruker APEX3(v2017.3-0)'
_computing_cell_refinement       'Bruker APEX3(v2017.3-0)'
_computing_data_reduction        'Bruker APEX3(v2017.3-0)'
_computing_structure_solution    'Bruker APEX3(v2017.3-0)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'ORTEP/PLATON (Spek)'
_computing_publication_material  'BRUKER AXS SHELXTL (c) 2008 / Vers. 2008/4'

_refine_special_details          
;
 Treatment of hydrogen atoms:    
 Riding model on idealized geometries 
 with the 1.2 fold isotropic displacement 
 parameters of the equivalent Uij of the 
 corresponding carbon atom.
 The methyl groups are idealized with
 tetrahedral angles in a combined 
 rotating and rigid group refinement
 with the 1.5 fold isotropic displacement
 parameters of the equivalent Uij of the 
 corresponding carbon atom.
 Disorder:
 An isopropyl group is disordered over two sites. Its corresponding bond lengths
 and angles were restrained to be equal (SADI) and RIGU and SIMU restraints
 were applied to the displacement parameters of its atoms. Three of the toluene
 molecules are disordered over centres of inversion. The local symmetry was
 ignored in their refinement (negative PART) and the bond lengths and angles of
 the phenyl rings of all solvent molecules were restrained to be equal (SADI).
 RIGU and SIMU restraints were used for the refinement of the displacement
 parameters of the solvent molecules' atoms. The displacement ellipsoids of the
 solvent molecules suggest further disorder, however no further alternate
 positions could be identified. In combination with the twinning and mediocre
 data quality quantitative results should be carefully assessed.
 Twinning:
 The crystal was a non-merohedral twin of two components and the model was
 refined as a 2-component twin against HKLF5 data. 

 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0509P)²+39.5877P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   diffmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         43822
_refine_ls_number_parameters     2494
_refine_ls_number_restraints     3043
_refine_ls_R_factor_all          0.1076
_refine_ls_R_factor_gt           0.0789
_refine_ls_wR_factor_ref         0.1901
_refine_ls_wR_factor_gt          0.1705
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.19630(4) 0.22954(3) 0.04115(3) 0.02516(15) Uani 1 1 d . . . . .
Zn2 Zn -0.13459(4) 0.21703(3) 0.12485(3) 0.02505(15) Uani 1 1 d . . . . .
Zn3 Zn -0.09857(4) 0.27199(3) -0.09894(3) 0.02360(15) Uani 1 1 d . . . . .
Zn4 Zn 0.77661(4) 0.74895(3) 0.46593(3) 0.02800(16) Uani 1 1 d . . . . .
Zn5 Zn 0.49173(4) 0.73311(3) 0.60059(3) 0.02371(15) Uani 1 1 d . . . . .
Zn6 Zn 0.44167(4) 0.76808(3) 0.38008(3) 0.02355(15) Uani 1 1 d . . . . .
N1_1 N 0.1272(3) 0.2183(2) 0.1034(2) 0.0338(11) Uani 1 1 d . . . . .
N2_1 N 0.0542(3) 0.2172(2) 0.10188(18) 0.0309(10) Uani 1 1 d . . . . .
N3_1 N -0.0167(3) 0.2144(2) 0.1015(2) 0.0409(13) Uani 1 1 d . . . . .
N1_2 N -0.1943(3) 0.2360(2) 0.0571(2) 0.0369(12) Uani 1 1 d . . . . .
N2_2 N -0.1600(3) 0.2467(2) 0.01664(18) 0.0291(10) Uani 1 1 d . . . . .
N3_2 N -0.1272(4) 0.2578(2) -0.0233(2) 0.0458(14) Uani 1 1 d . . . . .
N1_3 N 0.0243(3) 0.2640(2) -0.0912(2) 0.0325(10) Uani 1 1 d . . . . .
N2_3 N 0.0630(3) 0.25299(19) -0.05065(18) 0.0273(9) Uani 1 1 d . . . . .
N3_3 N 0.1011(4) 0.2429(2) -0.0121(2) 0.0424(13) Uani 1 1 d . . . . .
N1_4 N 0.6849(4) 0.7403(3) 0.5186(3) 0.0506(15) Uani 1 1 d . . . . .
N2_4 N 0.6496(3) 0.7363(2) 0.5548(2) 0.0337(11) Uani 1 1 d . . . . .
N3_4 N 0.6098(3) 0.7307(2) 0.59320(19) 0.0347(11) Uani 1 1 d . . . . .
N1_5 N 0.4577(4) 0.7437(2) 0.5251(2) 0.0425(13) Uani 1 1 d . . . . .
N2_5 N 0.4235(3) 0.7521(2) 0.48646(19) 0.0324(11) Uani 1 1 d . . . . .
N3_5 N 0.3854(3) 0.7600(2) 0.4465(2) 0.0365(12) Uani 1 1 d . . . . .
N1_6 N 0.5609(3) 0.7638(2) 0.4058(3) 0.0426(13) Uani 1 1 d . . . . .
N2_6 N 0.6324(3) 0.7599(2) 0.40484(18) 0.0311(10) Uani 1 1 d . . . . .
N3_6 N 0.7057(3) 0.7566(2) 0.4034(2) 0.0342(11) Uani 1 1 d . . . . .
N1_7 N 0.2605(3) 0.29264(19) 0.01653(18) 0.0285(10) Uani 1 1 d . . . . .
N2_7 N 0.2825(3) 0.16856(19) 0.04530(18) 0.0266(9) Uani 1 1 d . . . . .
C1_7 C 0.3353(4) 0.2860(3) -0.0018(2) 0.0363(13) Uani 1 1 d . . . . .
C2_7 C 0.3736(4) 0.2352(3) -0.0018(2) 0.0369(13) Uani 1 1 d . . . . .
H2_7 H 0.421715 0.238092 -0.022041 0.044 Uiso 1 1 calc R U . . .
C3_7 C 0.3542(4) 0.1802(3) 0.0226(2) 0.0334(12) Uani 1 1 d . . . . .
C4_7 C 0.3817(5) 0.3358(3) -0.0253(3) 0.0535(19) Uani 1 1 d . . . . .
H4A_7 H 0.421128 0.329381 -0.050137 0.080 Uiso 1 1 calc R U . . .
H4B_7 H 0.412116 0.341118 0.002990 0.080 Uiso 1 1 calc R U . . .
H4C_7 H 0.341945 0.369300 -0.043934 0.080 Uiso 1 1 calc R U . . .
C5_7 C 0.4173(4) 0.1338(3) 0.0228(3) 0.0475(17) Uani 1 1 d . . . . .
H5A_7 H 0.391506 0.109941 0.008709 0.071 Uiso 1 1 calc R U . . .
H5B_7 H 0.439259 0.111691 0.059064 0.071 Uiso 1 1 calc R U . . .
H5C_7 H 0.462934 0.149210 0.000791 0.071 Uiso 1 1 calc R U . . .
C6_7 C 0.2304(4) 0.3442(2) 0.0221(2) 0.0303(12) Uani 1 1 d . . . . .
C7_7 C 0.1779(4) 0.3858(2) -0.0176(2) 0.0371(14) Uani 1 1 d . . . . .
C8_7 C 0.1484(5) 0.4341(3) -0.0098(3) 0.0437(16) Uani 1 1 d . . . . .
H8_7 H 0.113163 0.462839 -0.036498 0.052 Uiso 1 1 calc R U . . .
C9_7 C 0.1686(5) 0.4416(3) 0.0359(3) 0.0506(18) Uani 1 1 d . . . . .
H9_7 H 0.148010 0.475280 0.040178 0.061 Uiso 1 1 calc R U . . .
C10_7 C 0.2186(5) 0.4000(3) 0.0748(3) 0.0451(16) Uani 1 1 d . . . . .
H10_7 H 0.232651 0.405218 0.106061 0.054 Uiso 1 1 calc R U . . .
C11_7 C 0.2497(4) 0.3498(3) 0.0695(2) 0.0374(14) Uani 1 1 d . . . . .
C12_7 C 0.1520(5) 0.3806(2) -0.0688(2) 0.0393(15) Uani 1 1 d . . . . .
H12_7 H 0.175834 0.342669 -0.067164 0.047 Uiso 1 1 calc R U . . .
C13_7 C 0.1857(7) 0.4246(3) -0.1167(3) 0.068(3) Uani 1 1 d . . . . .
H13A_7 H 0.171434 0.418632 -0.148788 0.101 Uiso 1 1 calc R U . . .
H13B_7 H 0.246366 0.421183 -0.112076 0.101 Uiso 1 1 calc R U . . .
H13C_7 H 0.160782 0.462003 -0.119996 0.101 Uiso 1 1 calc R U . . .
C14_7 C 0.0571(5) 0.3856(3) -0.0737(3) 0.0515(18) Uani 1 1 d . . . . .
H14A_7 H 0.032619 0.422139 -0.074371 0.077 Uiso 1 1 calc R U . . .
H14B_7 H 0.037502 0.355950 -0.043433 0.077 Uiso 1 1 calc R U . . .
H14C_7 H 0.040396 0.381839 -0.106436 0.077 Uiso 1 1 calc R U . . .
C15_7 C 0.3082(19) 0.3091(14) 0.1139(12) 0.040(6) Uani 0.40(4) 1 d D U P A 1
H15_7 H 0.334325 0.279338 0.101875 0.048 Uiso 0.40(4) 1 calc R U P A 1
C16_7 C 0.3779(11) 0.3366(10) 0.1267(10) 0.043(5) Uani 0.40(4) 1 d D U P A 1
H16A_7 H 0.420638 0.340413 0.100667 0.064 Uiso 0.40(4) 1 calc R U P A 1
H16B_7 H 0.402659 0.313574 0.162060 0.064 Uiso 0.40(4) 1 calc R U P A 1
H16C_7 H 0.355340 0.373741 0.125554 0.064 Uiso 0.40(4) 1 calc R U P A 1
C17_7 C 0.262(2) 0.280(2) 0.1640(15) 0.046(8) Uani 0.40(4) 1 d D U P A 1
H17A_7 H 0.302839 0.262857 0.194176 0.070 Uiso 0.40(4) 1 calc R U P A 1
H17B_7 H 0.233006 0.251718 0.159457 0.070 Uiso 0.40(4) 1 calc R U P A 1
H17C_7 H 0.222239 0.308212 0.170345 0.070 Uiso 0.40(4) 1 calc R U P A 1
C15'_7 C 0.2973(12) 0.3007(15) 0.1133(8) 0.052(5) Uani 0.60(4) 1 d D U P A 2
H15'_7 H 0.294533 0.267154 0.104450 0.062 Uiso 0.60(4) 1 calc R U P A 2
C16'_7 C 0.3886(10) 0.3057(18) 0.1189(8) 0.095(11) Uani 0.60(4) 1 d D U P A 2
H16D_7 H 0.416227 0.305858 0.087019 0.143 Uiso 0.60(4) 1 calc R U P A 2
H16E_7 H 0.414723 0.273799 0.149657 0.143 Uiso 0.60(4) 1 calc R U P A 2
H16F_7 H 0.394060 0.340495 0.123659 0.143 Uiso 0.60(4) 1 calc R U P A 2
C17'_7 C 0.2560(18) 0.2896(17) 0.1661(11) 0.056(7) Uani 0.60(4) 1 d D U P A 2
H17D_7 H 0.258589 0.321279 0.176661 0.083 Uiso 0.60(4) 1 calc R U P A 2
H17E_7 H 0.285406 0.255525 0.193200 0.083 Uiso 0.60(4) 1 calc R U P A 2
H17F_7 H 0.197689 0.284713 0.162200 0.083 Uiso 0.60(4) 1 calc R U P A 2
C18_7 C 0.2712(3) 0.1113(2) 0.0739(2) 0.0281(11) Uani 1 1 d . . . . .
C19_7 C 0.2305(3) 0.0826(2) 0.0488(2) 0.0285(11) Uani 1 1 d . . . . .
C20_7 C 0.2210(4) 0.0270(2) 0.0777(2) 0.0335(12) Uani 1 1 d . . . . .
H20_7 H 0.195269 0.006722 0.061000 0.040 Uiso 1 1 calc R U . . .
C21_7 C 0.2479(4) 0.0009(2) 0.1297(3) 0.0376(13) Uani 1 1 d . . . . .
H21_7 H 0.240870 -0.037102 0.148609 0.045 Uiso 1 1 calc R U . . .
C22_7 C 0.2853(4) 0.0300(3) 0.1546(2) 0.0369(13) Uani 1 1 d . . . . .
H22_7 H 0.303024 0.011704 0.190859 0.044 Uiso 1 1 calc R U . . .
C23_7 C 0.2974(4) 0.0853(3) 0.1278(2) 0.0323(12) Uani 1 1 d . . . . .
C24_7 C 0.1945(4) 0.1108(2) -0.0077(2) 0.0302(12) Uani 1 1 d . . . . .
H24_7 H 0.209506 0.149636 -0.022217 0.036 Uiso 1 1 calc R U . . .
C25_7 C 0.2287(5) 0.0816(3) -0.0431(3) 0.0485(17) Uani 1 1 d . . . . .
H25A_7 H 0.206971 0.103378 -0.079523 0.073 Uiso 1 1 calc R U . . .
H25B_7 H 0.211645 0.044232 -0.031163 0.073 Uiso 1 1 calc R U . . .
H25C_7 H 0.289655 0.078440 -0.041758 0.073 Uiso 1 1 calc R U . . .
C26_7 C 0.0989(4) 0.1151(3) -0.0075(3) 0.0378(14) Uani 1 1 d . . . . .
H26A_7 H 0.075307 0.133099 -0.043911 0.057 Uiso 1 1 calc R U . . .
H26B_7 H 0.077871 0.137432 0.012773 0.057 Uiso 1 1 calc R U . . .
H26C_7 H 0.082536 0.077568 0.008665 0.057 Uiso 1 1 calc R U . . .
C27_7 C 0.3367(4) 0.1165(3) 0.1567(3) 0.0408(15) Uani 1 1 d . . . . .
H27_7 H 0.343261 0.154747 0.130730 0.049 Uiso 1 1 calc R U . . .
C28_7 C 0.4232(4) 0.0859(4) 0.1814(3) 0.063(2) Uani 1 1 d . . . . .
H28A_7 H 0.459107 0.082833 0.153564 0.094 Uiso 1 1 calc R U . . .
H28B_7 H 0.417523 0.048477 0.207110 0.094 Uiso 1 1 calc R U . . .
H28C_7 H 0.447948 0.107083 0.199111 0.094 Uiso 1 1 calc R U . . .
C29_7 C 0.2824(5) 0.1221(3) 0.1992(3) 0.056(2) Uani 1 1 d . . . . .
H29A_7 H 0.305584 0.145886 0.214666 0.083 Uiso 1 1 calc R U . . .
H29B_7 H 0.280012 0.085085 0.226770 0.083 Uiso 1 1 calc R U . . .
H29C_7 H 0.226096 0.139122 0.184073 0.083 Uiso 1 1 calc R U . . .
N1_8 N -0.1592(3) 0.27142(19) 0.15754(18) 0.0273(9) Uani 1 1 d . . . . .
N2_8 N -0.1428(3) 0.14808(19) 0.18611(19) 0.0289(10) Uani 1 1 d . . . . .
C1_8 C -0.1488(3) 0.2544(2) 0.2097(2) 0.0274(11) Uani 1 1 d . . . . .
C2_8 C -0.1336(4) 0.1983(2) 0.2437(2) 0.0321(12) Uani 1 1 d . . . . .
H2_8 H -0.118674 0.192007 0.279223 0.038 Uiso 1 1 calc R U . . .
C3_8 C -0.1370(4) 0.1495(2) 0.2336(2) 0.0311(12) Uani 1 1 d . . . . .
C4_8 C -0.1547(4) 0.2979(3) 0.2342(2) 0.0366(13) Uani 1 1 d . . . . .
H4A_8 H -0.102704 0.314505 0.229533 0.055 Uiso 1 1 calc R U . . .
H4B_8 H -0.163796 0.280195 0.271945 0.055 Uiso 1 1 calc R U . . .
H4C_8 H -0.201262 0.327211 0.216854 0.055 Uiso 1 1 calc R U . . .
C5_8 C -0.1340(5) 0.0953(3) 0.2820(2) 0.0412(15) Uani 1 1 d . . . . .
H5A_8 H -0.185355 0.078953 0.282312 0.062 Uiso 1 1 calc R U . . .
H5B_8 H -0.128529 0.103079 0.314077 0.062 Uiso 1 1 calc R U . . .
H5C_8 H -0.086062 0.068949 0.280800 0.062 Uiso 1 1 calc R U . . .
C6_8 C -0.1881(4) 0.3290(2) 0.1264(2) 0.0282(11) Uani 1 1 d . . . . .
C7_8 C -0.1322(4) 0.3689(2) 0.1104(2) 0.0329(12) Uani 1 1 d . . . . .
C8_8 C -0.1637(4) 0.4241(3) 0.0820(3) 0.0436(15) Uani 1 1 d . . . . .
H8_8 H -0.126737 0.451510 0.070838 0.052 Uiso 1 1 calc R U . . .
C9_8 C -0.2485(5) 0.4403(3) 0.0696(3) 0.0450(16) Uani 1 1 d . . . . .
H9_8 H -0.269237 0.478606 0.050592 0.054 Uiso 1 1 calc R U . . .
C10_8 C -0.3018(4) 0.4012(3) 0.0847(3) 0.0416(14) Uani 1 1 d . . . . .
H10_8 H -0.359616 0.412735 0.075524 0.050 Uiso 1 1 calc R U . . .
C11_8 C -0.2737(4) 0.3446(3) 0.1134(3) 0.0360(13) Uani 1 1 d . . . . .
C12_8 C -0.0386(4) 0.3522(3) 0.1197(3) 0.0355(13) Uani 1 1 d . . . . .
H12_8 H -0.028035 0.313064 0.146648 0.043 Uiso 1 1 calc R U . . .
C13_8 C 0.0033(5) 0.3902(3) 0.1410(3) 0.0504(17) Uani 1 1 d . . . . .
H13A_8 H -0.001904 0.428194 0.113910 0.076 Uiso 1 1 calc R U . . .
H13B_8 H 0.062342 0.375541 0.149974 0.076 Uiso 1 1 calc R U . . .
H13C_8 H -0.024098 0.391068 0.172657 0.076 Uiso 1 1 calc R U . . .
C14_8 C 0.0009(4) 0.3529(3) 0.0689(3) 0.0414(14) Uani 1 1 d . . . . .
H14A_8 H -0.025806 0.328810 0.055575 0.062 Uiso 1 1 calc R U . . .
H14B_8 H 0.060537 0.339256 0.076177 0.062 Uiso 1 1 calc R U . . .
H14C_8 H -0.006618 0.391269 0.042412 0.062 Uiso 1 1 calc R U . . .
C15_8 C -0.3346(4) 0.3018(3) 0.1288(3) 0.0430(15) Uani 1 1 d . . . . .
H15_8 H -0.301558 0.263685 0.142103 0.052 Uiso 1 1 calc R U . . .
C16_8 C -0.3872(6) 0.3071(5) 0.1738(4) 0.076(3) Uani 1 1 d . . . . .
H16A_8 H -0.421718 0.343640 0.161244 0.114 Uiso 1 1 calc R U . . .
H16B_8 H -0.350246 0.303454 0.203584 0.114 Uiso 1 1 calc R U . . .
H16C_8 H -0.423039 0.277454 0.185237 0.114 Uiso 1 1 calc R U . . .
C17_8 C -0.3909(5) 0.3072(4) 0.0825(4) 0.063(2) Uani 1 1 d . . . . .
H17A_8 H -0.426126 0.343526 0.069986 0.095 Uiso 1 1 calc R U . . .
H17B_8 H -0.426231 0.277226 0.093632 0.095 Uiso 1 1 calc R U . . .
H17C_8 H -0.356897 0.304270 0.053829 0.095 Uiso 1 1 calc R U . . .
C18_8 C -0.1521(4) 0.0970(2) 0.1800(2) 0.0323(12) Uani 1 1 d . . . . .
C19_8 C -0.0823(4) 0.0577(2) 0.1840(2) 0.0312(12) Uani 1 1 d . . . . .
C20_8 C -0.0948(4) 0.0080(2) 0.1781(3) 0.0371(13) Uani 1 1 d . . . . .
H20_8 H -0.048198 -0.018760 0.180072 0.045 Uiso 1 1 calc R U . . .
C21_8 C -0.1737(5) -0.0024(3) 0.1695(3) 0.0433(15) Uani 1 1 d . . . . .
H21_8 H -0.181421 -0.037132 0.167584 0.052 Uiso 1 1 calc R U . . .
C22_8 C -0.2411(4) 0.0373(3) 0.1637(3) 0.0399(14) Uani 1 1 d . . . . .
H22_8 H -0.294835 0.029953 0.156550 0.048 Uiso 1 1 calc R U . . .
C23_8 C -0.2334(4) 0.0884(2) 0.1679(3) 0.0349(13) Uani 1 1 d . . . . .
C24_8 C 0.0061(4) 0.0692(3) 0.1902(3) 0.0348(13) Uani 1 1 d . . . . .
H24_8 H 0.002968 0.104673 0.196481 0.042 Uiso 1 1 calc R U . . .
C25_8 C 0.0564(5) 0.0225(3) 0.2368(3) 0.061(2) Uani 1 1 d . . . . .
H25A_8 H 0.063265 -0.012180 0.230304 0.091 Uiso 1 1 calc R U . . .
H25B_8 H 0.026921 0.016849 0.269248 0.091 Uiso 1 1 calc R U . . .
H25C_8 H 0.111343 0.033127 0.240503 0.091 Uiso 1 1 calc R U . . .
C26_8 C 0.0516(4) 0.0768(3) 0.1403(3) 0.0452(16) Uani 1 1 d . . . . .
H26A_8 H 0.019299 0.106094 0.110183 0.068 Uiso 1 1 calc R U . . .
H26B_8 H 0.058637 0.041637 0.134700 0.068 Uiso 1 1 calc R U . . .
H26C_8 H 0.106417 0.087744 0.143648 0.068 Uiso 1 1 calc R U . . .
C27_8 C -0.3082(4) 0.1318(3) 0.1602(3) 0.0477(18) Uani 1 1 d . . . . .
H27_8 H -0.286832 0.168459 0.151430 0.057 Uiso 1 1 calc R U . . .
C28_8 C -0.3540(5) 0.1205(5) 0.2104(4) 0.075(3) Uani 1 1 d . . . . .
H28A_8 H -0.399108 0.151162 0.205010 0.112 Uiso 1 1 calc R U . . .
H28B_8 H -0.315229 0.117827 0.238972 0.112 Uiso 1 1 calc R U . . .
H28C_8 H -0.377316 0.085320 0.219710 0.112 Uiso 1 1 calc R U . . .
C29_8 C -0.3667(5) 0.1382(4) 0.1143(4) 0.066(2) Uani 1 1 d . . . . .
H29A_8 H -0.410227 0.169945 0.108292 0.099 Uiso 1 1 calc R U . . .
H29B_8 H -0.392425 0.104003 0.122572 0.099 Uiso 1 1 calc R U . . .
H29C_8 H -0.335273 0.144885 0.082371 0.099 Uiso 1 1 calc R U . . .
N1_9 N -0.1611(3) 0.34071(18) -0.14923(17) 0.0273(9) Uani 1 1 d . . . . .
N2_9 N -0.1397(3) 0.21671(18) -0.12093(17) 0.0235(8) Uani 1 1 d . . . . .
C1_9 C -0.2277(4) 0.3361(2) -0.1753(2) 0.0315(12) Uani 1 1 d . . . . .
C2_9 C -0.2507(4) 0.2863(2) -0.1741(2) 0.0316(12) Uani 1 1 d . . . . .
H2_9 H -0.303521 0.289795 -0.190872 0.038 Uiso 1 1 calc R U . . .
C3_9 C -0.2084(3) 0.2309(2) -0.1518(2) 0.0282(11) Uani 1 1 d . . . . .
C4_9 C -0.2816(4) 0.3893(3) -0.2102(3) 0.0432(15) Uani 1 1 d . . . . .
H4A_9 H -0.246639 0.414648 -0.234540 0.065 Uiso 1 1 calc R U . . .
H4B_9 H -0.309864 0.407475 -0.188230 0.065 Uiso 1 1 calc R U . . .
H4C_9 H -0.323245 0.380217 -0.230545 0.065 Uiso 1 1 calc R U . . .
C5_9 C -0.2453(4) 0.1880(3) -0.1657(3) 0.0385(14) Uani 1 1 d . . . . .
H5A_9 H -0.286761 0.206766 -0.195131 0.058 Uiso 1 1 calc R U . . .
H5B_9 H -0.272223 0.163771 -0.134978 0.058 Uiso 1 1 calc R U . . .
H5C_9 H -0.201221 0.165348 -0.175947 0.058 Uiso 1 1 calc R U . . .
C6_9 C -0.1362(4) 0.3949(2) -0.1603(2) 0.0325(12) Uani 1 1 d . . . . .
C7_9 C -0.1665(4) 0.4269(2) -0.1314(2) 0.0374(14) Uani 1 1 d . . . . .
C8_9 C -0.1417(5) 0.4796(3) -0.1443(3) 0.0465(17) Uani 1 1 d . . . . .
H8_9 H -0.163730 0.502473 -0.126165 0.056 Uiso 1 1 calc R U . . .
C9_9 C -0.0852(6) 0.4992(3) -0.1832(3) 0.054(2) Uani 1 1 d . . . . .
H9_9 H -0.067368 0.534681 -0.190871 0.065 Uiso 1 1 calc R U . . .
C10_9 C -0.0557(6) 0.4668(3) -0.2104(3) 0.0522(19) Uani 1 1 d . . . . .
H10_9 H -0.017854 0.480671 -0.237309 0.063 Uiso 1 1 calc R U . . .
C11_9 C -0.0794(5) 0.4137(2) -0.1998(2) 0.0385(14) Uani 1 1 d . . . . .
C12_9 C -0.2229(4) 0.4056(3) -0.0863(3) 0.0423(15) Uani 1 1 d . . . . .
H12_9 H -0.240998 0.370644 -0.087147 0.051 Uiso 1 1 calc R U . . .
C13_9 C -0.3008(6) 0.4455(3) -0.0899(4) 0.068(2) Uani 1 1 d . . . . .
H13A_9 H -0.285356 0.480945 -0.090592 0.103 Uiso 1 1 calc R U . . .
H13B_9 H -0.333727 0.429167 -0.059090 0.103 Uiso 1 1 calc R U . . .
H13C_9 H -0.333902 0.452348 -0.122194 0.103 Uiso 1 1 calc R U . . .
C14_9 C -0.1755(5) 0.3898(3) -0.0330(3) 0.0497(17) Uani 1 1 d . . . . .
H14A_9 H -0.126055 0.362920 -0.030404 0.074 Uiso 1 1 calc R U . . .
H14B_9 H -0.211765 0.372962 -0.004267 0.074 Uiso 1 1 calc R U . . .
H14C_9 H -0.158370 0.423430 -0.030381 0.074 Uiso 1 1 calc R U . . .
C15_9 C -0.0426(5) 0.3794(3) -0.2305(3) 0.0465(17) Uani 1 1 d . . . . .
H15_9 H -0.066175 0.343191 -0.217288 0.056 Uiso 1 1 calc R U . . .
C16_9 C -0.0669(6) 0.4092(4) -0.2903(3) 0.066(2) Uani 1 1 d . . . . .
H16A_9 H -0.036513 0.441431 -0.305568 0.099 Uiso 1 1 calc R U . . .
H16B_9 H -0.126920 0.421886 -0.295205 0.099 Uiso 1 1 calc R U . . .
H16C_9 H -0.052547 0.383058 -0.307862 0.099 Uiso 1 1 calc R U . . .
C17_9 C 0.0523(5) 0.3660(4) -0.2223(3) 0.059(2) Uani 1 1 d . . . . .
H17A_9 H 0.072549 0.339240 -0.238243 0.089 Uiso 1 1 calc R U . . .
H17B_9 H 0.067727 0.349774 -0.184392 0.089 Uiso 1 1 calc R U . . .
H17C_9 H 0.077457 0.400434 -0.239008 0.089 Uiso 1 1 calc R U . . .
C18_9 C -0.0957(3) 0.1611(2) -0.1067(2) 0.0267(11) Uani 1 1 d . . . . .
C19_9 C -0.1150(4) 0.1166(2) -0.0612(2) 0.0281(11) Uani 1 1 d . . . . .
C20_9 C -0.0729(4) 0.0632(2) -0.0513(2) 0.0330(12) Uani 1 1 d . . . . .
H20_9 H -0.085637 0.032546 -0.021202 0.040 Uiso 1 1 calc R U . . .
C21_9 C -0.0135(4) 0.0540(2) -0.0838(3) 0.0358(14) Uani 1 1 d . . . . .
H21_9 H 0.012004 0.017078 -0.077247 0.043 Uiso 1 1 calc R U . . .
C22_9 C 0.0093(4) 0.0987(2) -0.1263(2) 0.0318(12) Uani 1 1 d . . . . .
H22_9 H 0.052260 0.092146 -0.147677 0.038 Uiso 1 1 calc R U . . .
C23_9 C -0.0298(3) 0.1531(2) -0.1382(2) 0.0288(12) Uani 1 1 d . . . . .
C24_9 C -0.1769(4) 0.1260(2) -0.0232(3) 0.0338(13) Uani 1 1 d . . . . .
H24_9 H -0.201581 0.166239 -0.038375 0.041 Uiso 1 1 calc R U . . .
C25_9 C -0.2484(5) 0.0908(3) -0.0150(4) 0.065(2) Uani 1 1 d . . . . .
H25A_9 H -0.278389 0.099955 -0.048922 0.098 Uiso 1 1 calc R U . . .
H25B_9 H -0.286613 0.098847 0.009664 0.098 Uiso 1 1 calc R U . . .
H25C_9 H -0.225828 0.051016 -0.000468 0.098 Uiso 1 1 calc R U . . .
C26_9 C -0.1322(5) 0.1148(3) 0.0298(3) 0.0467(17) Uani 1 1 d . . . . .
H26A_9 H -0.085822 0.136899 0.023877 0.070 Uiso 1 1 calc R U . . .
H26B_9 H -0.110674 0.074923 0.046743 0.070 Uiso 1 1 calc R U . . .
H26C_9 H -0.171415 0.125261 0.052709 0.070 Uiso 1 1 calc R U . . .
C27_9 C -0.0025(4) 0.2024(3) -0.1838(2) 0.0321(12) Uani 1 1 d . . . . .
H27_9 H -0.025058 0.237416 -0.178839 0.039 Uiso 1 1 calc R U . . .
C28_9 C -0.0391(5) 0.2058(4) -0.2367(3) 0.0522(18) Uani 1 1 d . . . . .
H28A_9 H -0.027960 0.240586 -0.264800 0.078 Uiso 1 1 calc R U . . .
H28B_9 H -0.099412 0.205182 -0.234661 0.078 Uiso 1 1 calc R U . . .
H28C_9 H -0.013439 0.173806 -0.244330 0.078 Uiso 1 1 calc R U . . .
C29_9 C 0.0927(4) 0.1993(3) -0.1844(3) 0.0411(15) Uani 1 1 d . . . . .
H29A_9 H 0.107769 0.233362 -0.211843 0.062 Uiso 1 1 calc R U . . .
H29B_9 H 0.116200 0.166689 -0.191794 0.062 Uiso 1 1 calc R U . . .
H29C_9 H 0.115040 0.195935 -0.149902 0.062 Uiso 1 1 calc R U . . .
N1_10 N 0.8400(3) 0.81027(19) 0.45899(18) 0.0268(9) Uani 1 1 d . . . . .
N2_10 N 0.8634(3) 0.6851(2) 0.4940(2) 0.0314(10) Uani 1 1 d . . . . .
C1_10 C 0.9168(4) 0.7973(3) 0.4819(2) 0.0330(12) Uani 1 1 d . . . . .
C2_10 C 0.9574(4) 0.7436(3) 0.5077(3) 0.0372(14) Uani 1 1 d . . . . .
H2_10 H 1.008450 0.741316 0.525930 0.045 Uiso 1 1 calc R U . . .
C3_10 C 0.9354(4) 0.6914(3) 0.5113(3) 0.0358(13) Uani 1 1 d . . . . .
C4_10 C 0.9652(4) 0.8446(3) 0.4789(3) 0.0434(15) Uani 1 1 d . . . . .
H4A_10 H 0.974469 0.866587 0.441884 0.065 Uiso 1 1 calc R U . . .
H4B_10 H 1.018926 0.828976 0.498561 0.065 Uiso 1 1 calc R U . . .
H4C_10 H 0.933275 0.868634 0.494315 0.065 Uiso 1 1 calc R U . . .
C5_10 C 0.9998(4) 0.6405(3) 0.5385(3) 0.0527(19) Uani 1 1 d . . . . .
H5A_10 H 0.990943 0.610924 0.525973 0.079 Uiso 1 1 calc R U . . .
H5B_10 H 0.994247 0.626893 0.576791 0.079 Uiso 1 1 calc R U . . .
H5C_10 H 1.055841 0.650738 0.530237 0.079 Uiso 1 1 calc R U . . .
C6_10 C 0.8089(3) 0.8676(2) 0.4285(2) 0.0280(11) Uani 1 1 d . . . . .
C7_10 C 0.8275(4) 0.8917(3) 0.3750(2) 0.0344(13) Uani 1 1 d . . . . .
C8_10 C 0.7966(4) 0.9477(3) 0.3463(2) 0.0372(14) Uani 1 1 d . . . . .
H8_10 H 0.808608 0.964535 0.310176 0.045 Uiso 1 1 calc R U . . .
C9_10 C 0.7490(4) 0.9790(3) 0.3694(3) 0.0383(13) Uani 1 1 d . . . . .
H9_10 H 0.729187 1.017174 0.349281 0.046 Uiso 1 1 calc R U . . .
C10_10 C 0.7301(4) 0.9551(3) 0.4214(3) 0.0356(13) Uani 1 1 d . . . . .
H10_10 H 0.697385 0.977100 0.436964 0.043 Uiso 1 1 calc R U . . .
C11_10 C 0.7582(3) 0.8992(2) 0.4515(2) 0.0298(11) Uani 1 1 d . . . . .
C12_10 C 0.8798(4) 0.8586(3) 0.3479(3) 0.0440(16) Uani 1 1 d . . . . .
H12_10 H 0.902413 0.821317 0.375175 0.053 Uiso 1 1 calc R U . . .
C13_10 C 0.9543(5) 0.8895(4) 0.3216(3) 0.062(2) Uani 1 1 d . . . . .
H13A_10 H 0.988615 0.866970 0.305605 0.093 Uiso 1 1 calc R U . . .
H13B_10 H 0.988090 0.894949 0.348466 0.093 Uiso 1 1 calc R U . . .
H13C_10 H 0.933110 0.925879 0.294281 0.093 Uiso 1 1 calc R U . . .
C14_10 C 0.8283(5) 0.8495(4) 0.3069(3) 0.0543(19) Uani 1 1 d . . . . .
H14A_10 H 0.812920 0.885189 0.277060 0.081 Uiso 1 1 calc R U . . .
H14B_10 H 0.777668 0.834475 0.322440 0.081 Uiso 1 1 calc R U . . .
H14C_10 H 0.860664 0.822967 0.294430 0.081 Uiso 1 1 calc R U . . .
C15_10 C 0.7312(4) 0.8734(3) 0.5080(2) 0.0326(12) Uani 1 1 d . . . . .
H15_10 H 0.758130 0.833609 0.523762 0.039 Uiso 1 1 calc R U . . .
C16_10 C 0.7593(5) 0.9041(3) 0.5420(3) 0.0460(16) Uani 1 1 d . . . . .
H16A_10 H 0.819931 0.903204 0.541693 0.069 Uiso 1 1 calc R U . . .
H16B_10 H 0.743093 0.885714 0.578390 0.069 Uiso 1 1 calc R U . . .
H16C_10 H 0.732628 0.943078 0.527595 0.069 Uiso 1 1 calc R U . . .
C17_10 C 0.6373(4) 0.8739(3) 0.5092(3) 0.0407(15) Uani 1 1 d . . . . .
H17A_10 H 0.609916 0.912533 0.497301 0.061 Uiso 1 1 calc R U . . .
H17B_10 H 0.622259 0.852881 0.545320 0.061 Uiso 1 1 calc R U . . .
H17C_10 H 0.619198 0.856453 0.485722 0.061 Uiso 1 1 calc R U . . .
C18_10 C 0.8519(4) 0.6316(2) 0.4920(3) 0.0341(13) Uani 1 1 d . . . . .
C19_10 C 0.8735(4) 0.6227(3) 0.4453(3) 0.0495(18) Uani 1 1 d . . . . .
C20_10 C 0.8654(5) 0.5698(4) 0.4449(4) 0.061(2) Uani 1 1 d . . . . .
H20_10 H 0.881035 0.561908 0.414753 0.073 Uiso 1 1 calc R U . . .
C21_10 C 0.8355(5) 0.5290(3) 0.4871(4) 0.064(2) Uani 1 1 d . . . . .
H21_10 H 0.830824 0.493616 0.485867 0.077 Uiso 1 1 calc R U . . .
C22_10 C 0.8129(5) 0.5393(3) 0.5304(3) 0.0521(18) Uani 1 1 d . . . . .
H22_10 H 0.791645 0.510777 0.558843 0.062 Uiso 1 1 calc R U . . .
C23_10 C 0.8197(4) 0.5908(3) 0.5347(3) 0.0434(15) Uani 1 1 d . . . . .
C24_10 C 0.9038(5) 0.6676(4) 0.3982(4) 0.060(2) Uani 1 1 d . . . . .
H24_10 H 0.890436 0.703541 0.403451 0.072 Uiso 1 1 calc R U . . .
C25_10 C 0.9971(6) 0.6584(7) 0.3941(5) 0.113(5) Uani 1 1 d . . . . .
H25A_10 H 1.013868 0.621121 0.393851 0.170 Uiso 1 1 calc R U . . .
H25B_10 H 1.024998 0.661516 0.424412 0.170 Uiso 1 1 calc R U . . .
H25C_10 H 1.013026 0.686752 0.361354 0.170 Uiso 1 1 calc R U . . .
C26_10 C 0.8598(6) 0.6754(4) 0.3470(4) 0.071(3) Uani 1 1 d . . . . .
H26A_10 H 0.878846 0.706802 0.318211 0.106 Uiso 1 1 calc R U . . .
H26B_10 H 0.799582 0.683210 0.349589 0.106 Uiso 1 1 calc R U . . .
H26C_10 H 0.872379 0.641255 0.339840 0.106 Uiso 1 1 calc R U . . .
C27_10 C 0.7886(5) 0.6004(3) 0.5829(3) 0.0535(19) Uani 1 1 d . . . . .
H27_10 H 0.800293 0.638306 0.579401 0.064 Uiso 1 1 calc R U . . .
C28_10 C 0.8316(7) 0.5584(4) 0.6341(4) 0.081(3) Uani 1 1 d . . . . .
H28A_10 H 0.892056 0.555026 0.630546 0.121 Uiso 1 1 calc R U . . .
H28B_10 H 0.812824 0.521925 0.642025 0.121 Uiso 1 1 calc R U . . .
H28C_10 H 0.817858 0.571119 0.662854 0.121 Uiso 1 1 calc R U . . .
C29_10 C 0.6942(5) 0.6001(3) 0.5859(3) 0.0534(18) Uani 1 1 d . . . . .
H29A_10 H 0.666481 0.626638 0.552477 0.080 Uiso 1 1 calc R U . . .
H29B_10 H 0.674669 0.610996 0.614838 0.080 Uiso 1 1 calc R U . . .
H29C_10 H 0.681159 0.562472 0.592199 0.080 Uiso 1 1 calc R U . . .
N1_11 N 0.4334(3) 0.79294(17) 0.61885(17) 0.0240(9) Uani 1 1 d . . . . .
N2_11 N 0.4476(3) 0.66821(19) 0.65140(18) 0.0315(10) Uani 1 1 d . . . . .
C1_11 C 0.3671(3) 0.7824(2) 0.6483(2) 0.0255(10) Uani 1 1 d . . . . .
C2_11 C 0.3408(4) 0.7301(2) 0.6705(2) 0.0329(12) Uani 1 1 d . . . . .
H2_11 H 0.288085 0.730100 0.685649 0.039 Uiso 1 1 calc R U . . .
C3_11 C 0.3788(4) 0.6771(2) 0.6744(2) 0.0328(12) Uani 1 1 d . . . . .
C4_11 C 0.3176(4) 0.8302(2) 0.6587(3) 0.0349(13) Uani 1 1 d . . . . .
H4A_11 H 0.288710 0.856934 0.625799 0.052 Uiso 1 1 calc R U . . .
H4B_11 H 0.355382 0.848961 0.672061 0.052 Uiso 1 1 calc R U . . .
H4C_11 H 0.276588 0.815448 0.685001 0.052 Uiso 1 1 calc R U . . .
C5_11 C 0.3381(5) 0.6272(3) 0.7092(3) 0.055(2) Uani 1 1 d . . . . .
H5A_11 H 0.283766 0.640291 0.719022 0.082 Uiso 1 1 calc R U . . .
H5B_11 H 0.373743 0.605845 0.741154 0.082 Uiso 1 1 calc R U . . .
H5C_11 H 0.330630 0.603202 0.689766 0.082 Uiso 1 1 calc R U . . .
C6_11 C 0.4612(3) 0.8468(2) 0.6049(2) 0.0261(11) Uani 1 1 d . . . . .
C7_11 C 0.5238(3) 0.8526(2) 0.6364(2) 0.0269(11) Uani 1 1 d . . . . .
C8_11 C 0.5459(4) 0.9057(3) 0.6253(3) 0.0373(14) Uani 1 1 d . . . . .
H8_11 H 0.586725 0.910485 0.647515 0.045 Uiso 1 1 calc R U . . .
C9_11 C 0.5093(4) 0.9513(3) 0.5827(3) 0.0386(14) Uani 1 1 d . . . . .
H9_11 H 0.524206 0.987424 0.575958 0.046 Uiso 1 1 calc R U . . .
C10_11 C 0.4508(4) 0.9443(2) 0.5497(2) 0.0327(12) Uani 1 1 d . . . . .
H10_11 H 0.426718 0.975692 0.519925 0.039 Uiso 1 1 calc R U . . .
C11_11 C 0.4266(3) 0.8922(2) 0.5591(2) 0.0287(11) Uani 1 1 d . . . . .
C12_11 C 0.5670(4) 0.8030(3) 0.6833(2) 0.0336(13) Uani 1 1 d . . . . .
H12_11 H 0.552068 0.768153 0.680399 0.040 Uiso 1 1 calc R U . . .
C13_11 C 0.5350(5) 0.8045(4) 0.7353(3) 0.060(2) Uani 1 1 d . . . . .
H13A_11 H 0.548246 0.838463 0.739188 0.089 Uiso 1 1 calc R U . . .
H13B_11 H 0.561678 0.771569 0.764854 0.089 Uiso 1 1 calc R U . . .
H13C_11 H 0.474487 0.804487 0.735236 0.089 Uiso 1 1 calc R U . . .
C14_11 C 0.6611(4) 0.7997(3) 0.6833(3) 0.0498(17) Uani 1 1 d . . . . .
H14A_11 H 0.680701 0.794360 0.651423 0.075 Uiso 1 1 calc R U . . .
H14B_11 H 0.685975 0.768045 0.714633 0.075 Uiso 1 1 calc R U . . .
H14C_11 H 0.677597 0.834397 0.683665 0.075 Uiso 1 1 calc R U . . .
C15_11 C 0.3668(4) 0.8844(2) 0.5203(2) 0.0312(12) Uani 1 1 d . . . . .
H15_11 H 0.346456 0.847398 0.538058 0.037 Uiso 1 1 calc R U . . .
C16_11 C 0.2913(5) 0.9295(3) 0.5034(3) 0.0547(19) Uani 1 1 d . . . . .
H16A_11 H 0.309091 0.965612 0.482040 0.082 Uiso 1 1 calc R U . . .
H16B_11 H 0.264944 0.931959 0.534749 0.082 Uiso 1 1 calc R U . . .
H16C_11 H 0.251235 0.920026 0.482385 0.082 Uiso 1 1 calc R U . . .
C17_11 C 0.4132(4) 0.8835(3) 0.4715(2) 0.0392(14) Uani 1 1 d . . . . .
H17A_11 H 0.375440 0.875969 0.447797 0.059 Uiso 1 1 calc R U . . .
H17B_11 H 0.461164 0.854063 0.482773 0.059 Uiso 1 1 calc R U . . .
H17C_11 H 0.432412 0.919767 0.452933 0.059 Uiso 1 1 calc R U . . .
C18_11 C 0.4877(4) 0.6121(2) 0.6638(2) 0.0340(13) Uani 1 1 d . . . . .
C19_11 C 0.5473(6) 0.5879(3) 0.7056(3) 0.053(2) Uani 1 1 d . . . . .
C20_11 C 0.5855(7) 0.5335(3) 0.7166(3) 0.069(3) Uani 1 1 d . . . . .
H20_11 H 0.626483 0.516799 0.744943 0.083 Uiso 1 1 calc R U . . .
C21_11 C 0.5657(6) 0.5033(3) 0.6877(3) 0.059(2) Uani 1 1 d . . . . .
H21_11 H 0.591659 0.466021 0.696213 0.070 Uiso 1 1 calc R U . . .
C22_11 C 0.5071(5) 0.5282(3) 0.6461(3) 0.0475(17) Uani 1 1 d . . . . .
H22_11 H 0.493767 0.507646 0.625712 0.057 Uiso 1 1 calc R U . . .
C23_11 C 0.4672(4) 0.5821(2) 0.6332(2) 0.0352(13) Uani 1 1 d . . . . .
C24_11 C 0.5712(8) 0.6199(4) 0.7390(3) 0.078(4) Uani 1 1 d . . . . .
H24_11 H 0.534588 0.656759 0.726714 0.093 Uiso 1 1 calc R U . . .
C25_11 C 0.5528(10) 0.5861(5) 0.7979(4) 0.118(6) Uani 1 1 d . . . . .
H25A_11 H 0.494420 0.579621 0.800010 0.176 Uiso 1 1 calc R U . . .
H25B_11 H 0.563580 0.607485 0.819390 0.176 Uiso 1 1 calc R U . . .
H25C_11 H 0.589018 0.550186 0.811079 0.176 Uiso 1 1 calc R U . . .
C26_11 C 0.6602(9) 0.6312(4) 0.7315(4) 0.100(4) Uani 1 1 d . . . . .
H26A_11 H 0.668294 0.650491 0.693752 0.150 Uiso 1 1 calc R U . . .
H26B_11 H 0.697437 0.595662 0.745273 0.150 Uiso 1 1 calc R U . . .
H26C_11 H 0.672751 0.654652 0.750458 0.150 Uiso 1 1 calc R U . . .
C27_11 C 0.4070(4) 0.6080(3) 0.5856(3) 0.0380(14) Uani 1 1 d . . . . .
H27_11 H 0.383319 0.646240 0.583093 0.046 Uiso 1 1 calc R U . . .
C28_11 C 0.3345(5) 0.5739(3) 0.5900(4) 0.068(3) Uani 1 1 d . . . . .
H28A_11 H 0.292524 0.594856 0.561300 0.102 Uiso 1 1 calc R U . . .
H28B_11 H 0.309323 0.566824 0.624049 0.102 Uiso 1 1 calc R U . . .
H28C_11 H 0.355460 0.538151 0.587349 0.102 Uiso 1 1 calc R U . . .
C29_11 C 0.4530(5) 0.6139(3) 0.5350(3) 0.0490(18) Uani 1 1 d . . . . .
H29A_11 H 0.415470 0.635689 0.504082 0.074 Uiso 1 1 calc R U . . .
H29B_11 H 0.471179 0.576743 0.534854 0.074 Uiso 1 1 calc R U . . .
H29C_11 H 0.501676 0.633120 0.533974 0.074 Uiso 1 1 calc R U . . .
N1_12 N 0.4124(3) 0.83657(18) 0.31706(18) 0.0252(9) Uani 1 1 d . . . . .
N2_12 N 0.4353(3) 0.71245(17) 0.34903(17) 0.0232(9) Uani 1 1 d . . . . .
C1_12 C 0.4197(3) 0.8338(2) 0.2700(2) 0.0287(11) Uani 1 1 d . . . . .
C2_12 C 0.4362(3) 0.7833(2) 0.2619(2) 0.0285(11) Uani 1 1 d . . . . .
H2_12 H 0.447011 0.787795 0.226514 0.034 Uiso 1 1 calc R U . . .
C3_12 C 0.4393(3) 0.7279(2) 0.2972(2) 0.0281(11) Uani 1 1 d . . . . .
C4_12 C 0.4450(4) 0.6840(2) 0.2738(2) 0.0354(13) Uani 1 1 d . . . . .
H4A_12 H 0.442565 0.702043 0.235131 0.053 Uiso 1 1 calc R U . . .
H4B_12 H 0.398441 0.662152 0.284909 0.053 Uiso 1 1 calc R U . . .
H4C_12 H 0.497737 0.659085 0.285960 0.053 Uiso 1 1 calc R U . . .
C5_12 C 0.4075(5) 0.8872(2) 0.2210(2) 0.0391(14) Uani 1 1 d . . . . .
H5A_12 H 0.396692 0.878303 0.190056 0.059 Uiso 1 1 calc R U . . .
H5B_12 H 0.457841 0.905510 0.216238 0.059 Uiso 1 1 calc R U . . .
H5C_12 H 0.360006 0.912324 0.224855 0.059 Uiso 1 1 calc R U . . .
C6_12 C 0.3866(4) 0.8894(2) 0.3219(2) 0.0291(11) Uani 1 1 d . . . . .
C7_12 C 0.3026(4) 0.9015(2) 0.3337(2) 0.0310(12) Uani 1 1 d . . . . .
C8_12 C 0.2784(4) 0.9521(2) 0.3376(2) 0.0374(13) Uani 1 1 d . . . . .
H8_12 H 0.222209 0.960939 0.344865 0.045 Uiso 1 1 calc R U . . .
C9_12 C 0.3330(4) 0.9905(3) 0.3314(3) 0.0395(14) Uani 1 1 d . . . . .
H9_12 H 0.314018 1.025893 0.332810 0.047 Uiso 1 1 calc R U . . .
C10_12 C 0.4160(4) 0.9769(2) 0.3231(2) 0.0345(13) Uani 1 1 d . . . . .
H10_12 H 0.454382 1.002429 0.320385 0.041 Uiso 1 1 calc R U . . .
C11_12 C 0.4438(4) 0.9261(2) 0.3187(2) 0.0314(12) Uani 1 1 d . . . . .
C12_12 C 0.2423(4) 0.8591(3) 0.3416(3) 0.0383(14) Uani 1 1 d . . . . .
H12_12 H 0.276229 0.821316 0.355283 0.046 Uiso 1 1 calc R U . . .
C13_12 C 0.1979(5) 0.8659(4) 0.2898(3) 0.059(2) Uani 1 1 d . . . . .
H13A_12 H 0.165410 0.903089 0.274397 0.088 Uiso 1 1 calc R U . . .
H13B_12 H 0.160541 0.837313 0.296849 0.088 Uiso 1 1 calc R U . . .
H13C_12 H 0.239225 0.861458 0.265109 0.088 Uiso 1 1 calc R U . . .
C14_12 C 0.1793(5) 0.8595(4) 0.3828(3) 0.0541(19) Uani 1 1 d . . . . .
H14A_12 H 0.140293 0.894227 0.368990 0.081 Uiso 1 1 calc R U . . .
H14B_12 H 0.208633 0.857173 0.415046 0.081 Uiso 1 1 calc R U . . .
H14C_12 H 0.148592 0.827447 0.390920 0.081 Uiso 1 1 calc R U . . .
C15_12 C 0.5370(4) 0.9115(3) 0.3130(3) 0.0352(13) Uani 1 1 d . . . . .
H15_12 H 0.544734 0.876252 0.306217 0.042 Uiso 1 1 calc R U . . .
C16_12 C 0.5737(5) 0.9561(3) 0.2679(3) 0.0486(17) Uani 1 1 d . . . . .
H16A_12 H 0.545271 0.961518 0.234393 0.073 Uiso 1 1 calc R U . . .
H16B_12 H 0.633253 0.944223 0.266827 0.073 Uiso 1 1 calc R U . . .
H16C_12 H 0.566226 0.991401 0.273367 0.073 Uiso 1 1 calc R U . . .
C17_12 C 0.5831(4) 0.8999(3) 0.3657(3) 0.0393(14) Uani 1 1 d . . . . .
H17A_12 H 0.642304 0.887933 0.363690 0.059 Uiso 1 1 calc R U . . .
H17B_12 H 0.559597 0.870229 0.394019 0.059 Uiso 1 1 calc R U . . .
H17C_12 H 0.576731 0.933958 0.373270 0.059 Uiso 1 1 calc R U . . .
C18_12 C 0.4275(4) 0.6552(2) 0.3807(2) 0.0251(11) Uani 1 1 d . . . . .
C19_12 C 0.3461(4) 0.6412(2) 0.3924(2) 0.0315(12) Uani 1 1 d . . . . .
C20_12 C 0.3378(4) 0.5855(3) 0.4234(2) 0.0370(13) Uani 1 1 d . . . . .
H20_12 H 0.283792 0.575045 0.431617 0.044 Uiso 1 1 calc R U . . .
C21_12 C 0.4059(4) 0.5459(2) 0.4420(3) 0.0378(14) Uani 1 1 d . . . . .
H21_12 H 0.398737 0.508196 0.462218 0.045 Uiso 1 1 calc R U . . .
C22_12 C 0.4854(4) 0.5602(2) 0.4315(2) 0.0314(12) Uani 1 1 d . . . . .
H22_12 H 0.532382 0.532253 0.444974 0.038 Uiso 1 1 calc R U . . .
C23_12 C 0.4973(4) 0.6159(2) 0.4011(2) 0.0277(11) Uani 1 1 d . . . . .
C24_12 C 0.2689(4) 0.6842(3) 0.3724(3) 0.0443(16) Uani 1 1 d . . . . .
H24_12 H 0.287020 0.721392 0.352090 0.053 Uiso 1 1 calc R U . . .
C25_12 C 0.2139(5) 0.6696(4) 0.3354(3) 0.061(2) Uani 1 1 d . . . . .
H25A_12 H 0.167299 0.699639 0.320307 0.091 Uiso 1 1 calc R U . . .
H25B_12 H 0.192182 0.634499 0.355223 0.091 Uiso 1 1 calc R U . . .
H25C_12 H 0.246902 0.665419 0.306809 0.091 Uiso 1 1 calc R U . . .
C26_12 C 0.2179(5) 0.6888(4) 0.4184(4) 0.058(2) Uani 1 1 d . . . . .
H26A_12 H 0.167653 0.715815 0.404187 0.087 Uiso 1 1 calc R U . . .
H26B_12 H 0.251628 0.701284 0.440301 0.087 Uiso 1 1 calc R U . . .
H26C_12 H 0.201949 0.652133 0.439816 0.087 Uiso 1 1 calc R U . . .
C27_12 C 0.5854(4) 0.6301(2) 0.3912(2) 0.0313(12) Uani 1 1 d . . . . .
H27_12 H 0.581300 0.670189 0.366577 0.038 Uiso 1 1 calc R U . . .
C28_12 C 0.6375(4) 0.5954(3) 0.3653(3) 0.0473(16) Uani 1 1 d . . . . .
H28A_12 H 0.606639 0.596773 0.334000 0.071 Uiso 1 1 calc R U . . .
H28B_12 H 0.649444 0.556593 0.390453 0.071 Uiso 1 1 calc R U . . .
H28C_12 H 0.690008 0.610698 0.354826 0.071 Uiso 1 1 calc R U . . .
C29_12 C 0.6294(4) 0.6246(3) 0.4427(3) 0.0400(14) Uani 1 1 d . . . . .
H29A_12 H 0.684777 0.636353 0.435479 0.060 Uiso 1 1 calc R U . . .
H29B_12 H 0.635049 0.585537 0.467641 0.060 Uiso 1 1 calc R U . . .
H29C_12 H 0.596549 0.648318 0.458123 0.060 Uiso 1 1 calc R U . . .
C1_13 C 0.5251(5) 0.3200(4) 0.8719(3) 0.075(2) Uani 1 1 d D U . . .
C2_13 C 0.5156(5) 0.2674(4) 0.8737(4) 0.083(3) Uani 1 1 d D U . . .
H2_13 H 0.479561 0.263420 0.848322 0.100 Uiso 1 1 calc R U . . .
C3_13 C 0.5577(8) 0.2215(4) 0.9116(5) 0.124(4) Uani 1 1 d D U . . .
H3_13 H 0.548342 0.185225 0.914509 0.148 Uiso 1 1 calc R U . . .
C4_13 C 0.6144(7) 0.2275(5) 0.9463(5) 0.143(6) Uani 1 1 d D U . . .
H4_13 H 0.645691 0.195257 0.971838 0.172 Uiso 1 1 calc R U . . .
C5_13 C 0.6257(6) 0.2796(6) 0.9440(4) 0.123(5) Uani 1 1 d D U . . .
H5_13 H 0.662939 0.283625 0.968632 0.148 Uiso 1 1 calc R U . . .
C6_13 C 0.5820(5) 0.3261(5) 0.9052(4) 0.091(3) Uani 1 1 d D U . . .
H6_13 H 0.591648 0.362471 0.901819 0.109 Uiso 1 1 calc R U . . .
C7_13 C 0.4763(8) 0.3727(6) 0.8301(5) 0.131(6) Uani 1 1 d . U . . .
H7A_13 H 0.515422 0.396591 0.808406 0.197 Uiso 1 1 calc R U . . .
H7B_13 H 0.441273 0.393197 0.847657 0.197 Uiso 1 1 calc R U . . .
H7C_13 H 0.441038 0.361872 0.807508 0.197 Uiso 1 1 calc R U . . .
C1_14 C 0.2216(6) 0.5015(4) 0.7303(4) 0.092(3) Uani 1 1 d D U . . .
C2_14 C 0.1812(7) 0.5370(4) 0.7531(4) 0.097(3) Uani 1 1 d D U . . .
H2_14 H 0.205883 0.539576 0.783418 0.116 Uiso 1 1 calc R U . . .
C3_14 C 0.1058(6) 0.5680(5) 0.7315(4) 0.097(3) Uani 1 1 d D U . . .
H3_14 H 0.078362 0.592048 0.746941 0.117 Uiso 1 1 calc R U . . .
C4_14 C 0.0699(6) 0.5646(4) 0.6875(4) 0.089(3) Uani 1 1 d D U . . .
H4_14 H 0.019111 0.587534 0.671714 0.107 Uiso 1 1 calc R U . . .
C5_14 C 0.1078(6) 0.5276(4) 0.6663(4) 0.094(3) Uani 1 1 d D U . . .
H5_14 H 0.081585 0.523488 0.637211 0.113 Uiso 1 1 calc R U . . .
C6_14 C 0.1825(7) 0.4974(4) 0.6873(4) 0.102(3) Uani 1 1 d D U . . .
H6_14 H 0.208699 0.472811 0.672054 0.122 Uiso 1 1 calc R U . . .
C7_14 C 0.3039(10) 0.4729(6) 0.7526(7) 0.155(7) Uani 1 1 d . U . . .
H7A_14 H 0.345404 0.486590 0.726432 0.233 Uiso 1 1 calc R U . . .
H7B_14 H 0.304919 0.432560 0.762326 0.233 Uiso 1 1 calc R U . . .
H7C_14 H 0.316743 0.480210 0.784122 0.233 Uiso 1 1 calc R U . . .
C1_15 C 0.1264(4) 0.8008(3) 0.5871(3) 0.0561(17) Uani 1 1 d D U . . .
C2_15 C 0.1050(5) 0.7512(4) 0.6200(3) 0.082(3) Uani 1 1 d D U . . .
H2_15 H 0.065384 0.750386 0.645823 0.099 Uiso 1 1 calc R U . . .
C3_15 C 0.1400(7) 0.7019(4) 0.6165(4) 0.101(3) Uani 1 1 d D U . . .
H3_15 H 0.127280 0.667116 0.641058 0.121 Uiso 1 1 calc R U . . .
C4_15 C 0.1933(6) 0.7036(4) 0.5772(5) 0.100(3) Uani 1 1 d D U . . .
H4_15 H 0.216266 0.669909 0.573726 0.120 Uiso 1 1 calc R U . . .
C5_15 C 0.2138(6) 0.7544(5) 0.5427(4) 0.091(3) Uani 1 1 d D U . . .
H5_15 H 0.251266 0.755487 0.515770 0.109 Uiso 1 1 calc R U . . .
C6_15 C 0.1797(5) 0.8032(3) 0.5475(3) 0.0621(19) Uani 1 1 d D U . . .
H6_15 H 0.192903 0.838210 0.523557 0.075 Uiso 1 1 calc R U . . .
C7_15 C 0.0869(8) 0.8526(6) 0.5923(6) 0.123(5) Uani 1 1 d . U . . .
H7A_15 H 0.079549 0.883048 0.557340 0.185 Uiso 1 1 calc R U . . .
H7B_15 H 0.122565 0.862507 0.615362 0.185 Uiso 1 1 calc R U . . .
H7C_15 H 0.032540 0.846656 0.607540 0.185 Uiso 1 1 calc R U . . .
C1_16 C 0.484(2) 0.4936(10) 0.9541(12) 0.060(6) Uani 0.5 1 d D U P B -1
C2_16 C 0.449(2) 0.4714(11) 1.0025(13) 0.067(6) Uani 0.5 1 d D U P B -1
H2_16 H 0.408538 0.446902 1.007242 0.080 Uiso 0.5 1 calc R U P B -1
C3_16 C 0.474(2) 0.4845(12) 1.0440(12) 0.069(6) Uani 0.5 1 d D U P B -1
H3_16 H 0.451238 0.467936 1.077525 0.083 Uiso 0.5 1 calc R U P B -1
C4_16 C 0.531(2) 0.5215(12) 1.0372(11) 0.064(6) Uani 0.5 1 d D U P B -1
H4_16 H 0.544860 0.532286 1.065238 0.077 Uiso 0.5 1 calc R U P B -1
C5_16 C 0.566(2) 0.5427(11) 0.9893(11) 0.060(5) Uani 0.5 1 d D U P B -1
H5_16 H 0.607113 0.567237 0.984572 0.072 Uiso 0.5 1 calc R U P B -1
C6_16 C 0.544(2) 0.5285(11) 0.9481(12) 0.064(6) Uani 0.5 1 d D U P B -1
H6_16 H 0.569475 0.542849 0.915310 0.076 Uiso 0.5 1 calc R U P B -1
C7_16 C 0.4522(14) 0.4782(8) 0.9076(8) 0.079(5) Uani 0.5 1 d . U P B -1
H7A_16 H 0.426015 0.443993 0.922239 0.119 Uiso 0.5 1 calc R U P B -1
H7B_16 H 0.499567 0.472207 0.887286 0.119 Uiso 0.5 1 calc R U P B -1
H7C_16 H 0.411510 0.508867 0.884506 0.119 Uiso 0.5 1 calc R U P B -1
C1_17 C 0.8986(8) 0.7759(6) 0.7085(5) 0.124(4) Uani 1 1 d D U . . .
C2_17 C 0.8833(9) 0.7995(5) 0.6544(5) 0.152(6) Uani 1 1 d D U . . .
H2_17 H 0.877363 0.838805 0.635261 0.182 Uiso 1 1 calc R U . . .
C3_17 C 0.8772(8) 0.7631(7) 0.6302(4) 0.152(6) Uani 1 1 d D U . . .
H3_17 H 0.870338 0.777852 0.592748 0.183 Uiso 1 1 calc R U . . .
C4_17 C 0.8802(9) 0.7065(7) 0.6564(6) 0.149(6) Uani 1 1 d D U . . .
H4_17 H 0.872400 0.683193 0.637722 0.178 Uiso 1 1 calc R U . . .
C5_17 C 0.8948(12) 0.6840(5) 0.7105(6) 0.162(6) Uani 1 1 d D U . . .
H5_17 H 0.899941 0.644804 0.729955 0.194 Uiso 1 1 calc R U . . .
C6_17 C 0.9018(8) 0.7211(6) 0.7354(4) 0.118(4) Uani 1 1 d D U . . .
H6_17 H 0.909134 0.706770 0.772814 0.142 Uiso 1 1 calc R U . . .
C7_17 C 0.9038(8) 0.8217(9) 0.7287(10) 0.206(9) Uani 1 1 d . U . . .
H7A_17 H 0.942400 0.807716 0.759932 0.309 Uiso 1 1 calc R U . . .
H7B_17 H 0.848503 0.833519 0.738311 0.309 Uiso 1 1 calc R U . . .
H7C_17 H 0.924041 0.853558 0.701169 0.309 Uiso 1 1 calc R U . . .
C1_18 C 0.4984(10) -0.0037(7) 1.0204(6) 0.069(4) Uani 0.5 1 d D U P C -2
C2_18 C 0.5653(14) 0.0131(16) 0.9898(9) 0.090(7) Uani 0.5 1 d D U P C -2
H2_18 H 0.615671 0.016156 1.005626 0.108 Uiso 0.5 1 calc R U P C -2
C3_18 C 0.5588(9) 0.0253(8) 0.9367(8) 0.104(6) Uani 0.5 1 d D U P C -2
H3_18 H 0.603358 0.039498 0.915321 0.125 Uiso 0.5 1 calc R U P C -2
C4_18 C 0.4886(14) 0.0171(17) 0.9139(7) 0.087(7) Uani 0.5 1 d D U P C -2
H4_18 H 0.484181 0.025992 0.876945 0.104 Uiso 0.5 1 calc R U P C -2
C5_18 C 0.4243(9) -0.0040(7) 0.9454(6) 0.069(4) Uani 0.5 1 d D U P C -2
H5_18 H 0.375150 -0.009569 0.930218 0.082 Uiso 0.5 1 calc R U P C -2
C6_18 C 0.4325(14) -0.0170(16) 0.9988(7) 0.061(5) Uani 0.5 1 d D U P C -2
H6_18 H 0.391476 -0.035561 1.021037 0.073 Uiso 0.5 1 calc R U P C -2
C7_18 C 0.507(3) -0.0118(18) 1.0782(13) 0.113(11) Uani 0.5 1 d . U P C -2
H7A_18 H 0.531204 -0.050545 1.099149 0.170 Uiso 0.5 1 calc R U P C -2
H7B_18 H 0.452623 -0.003828 1.090804 0.170 Uiso 0.5 1 calc R U P C -2
H7C_18 H 0.544396 0.013639 1.081961 0.170 Uiso 0.5 1 calc R U P C -2
C1_19 C 0.7082(6) 0.7452(4) 0.1715(4) 0.085(3) Uani 1 1 d D U . . .
C2_19 C 0.6778(7) 0.7986(5) 0.1422(4) 0.113(4) Uani 1 1 d D U . . .
H2_19 H 0.676081 0.811430 0.104762 0.136 Uiso 1 1 calc R U . . .
C3_19 C 0.6492(11) 0.8352(5) 0.1661(6) 0.152(6) Uani 1 1 d D U . . .
H3_19 H 0.630022 0.873223 0.145069 0.182 Uiso 1 1 calc R U . . .
C4_19 C 0.6486(9) 0.8163(6) 0.2202(6) 0.152(6) Uani 1 1 d D U . . .
H4_19 H 0.629444 0.841189 0.236929 0.182 Uiso 1 1 calc R U . . .
C5_19 C 0.6759(8) 0.7610(6) 0.2498(4) 0.128(5) Uani 1 1 d D U . . .
H5_19 H 0.675301 0.747683 0.287250 0.154 Uiso 1 1 calc R U . . .
C6_19 C 0.7042(7) 0.7247(5) 0.2259(4) 0.107(4) Uani 1 1 d D U . . .
H6_19 H 0.720701 0.686200 0.246505 0.128 Uiso 1 1 calc R U . . .
C7_19 C 0.7323(9) 0.7096(7) 0.1454(6) 0.123(5) Uani 1 1 d . U . . .
H7A_19 H 0.688395 0.713405 0.119237 0.147 Uiso 1 1 calc R U . . .
H7B_19 H 0.741730 0.670889 0.171086 0.147 Uiso 1 1 calc R U . . .
H7C_19 H 0.783909 0.719489 0.127626 0.147 Uiso 1 1 calc R U . . .
C1_20 C -0.0057(17) 0.0069(11) 0.5193(12) 0.156(11) Uani 0.5 1 d D U P D -3
C2_20 C -0.0712(16) 0.0007(18) 0.4910(15) 0.170(13) Uani 0.5 1 d D U P D -3
H2_20 H -0.124508 -0.002669 0.505482 0.204 Uiso 0.5 1 calc R U P D -3
C3_20 C -0.0596(14) -0.0007(14) 0.4418(14) 0.179(12) Uani 0.5 1 d D U P D -3
H3_20 H -0.105241 -0.003988 0.421848 0.215 Uiso 0.5 1 calc R U P D -3
C4_20 C 0.0182(17) 0.0027(17) 0.4214(12) 0.150(10) Uani 0.5 1 d D U P D -3
H4_20 H 0.026470 0.001214 0.387592 0.180 Uiso 0.5 1 calc R U P D -3
C5_20 C 0.0837(12) 0.0082(9) 0.4500(10) 0.130(9) Uani 0.5 1 d D U P D -3
H5_20 H 0.137798 0.009150 0.436541 0.156 Uiso 0.5 1 calc R U P D -3
C6_20 C 0.0711(16) 0.0122(14) 0.4980(11) 0.123(9) Uani 0.5 1 d D U P D -3
H6_20 H 0.115646 0.018640 0.516563 0.147 Uiso 0.5 1 calc R U P D -3
C7_20 C 0.001(3) 0.0073(19) 0.578(2) 0.186(13) Uani 0.5 1 d . U P D -3
H7A_20 H 0.034793 0.035913 0.577935 0.279 Uiso 0.5 1 calc R U P D -3
H7B_20 H 0.026826 -0.029456 0.602678 0.279 Uiso 0.5 1 calc R U P D -3
H7C_20 H -0.055063 0.015616 0.589069 0.279 Uiso 0.5 1 calc R U P D -3


_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_7 1.951(5) . ?
Zn1 N1_7 1.957(4) . ?
Zn1 N1_1 1.986(5) . ?
Zn1 N3_3 2.027(5) . ?
Zn2 N1_8 1.949(5) . ?
Zn2 N1_2 1.952(5) . ?
Zn2 N2_8 1.959(5) . ?
Zn2 N3_1 2.014(5) . ?
Zn3 N2_9 1.945(4) . ?
Zn3 N1_9 1.952(4) . ?
Zn3 N1_3 1.979(5) . ?
Zn3 N3_2 2.027(5) . ?
Zn4 N2_10 1.947(5) . ?
Zn4 N1_10 1.956(5) . ?
Zn4 N3_6 1.996(5) . ?
Zn4 N1_4 2.043(6) . ?
Zn5 N3_4 1.920(5) . ?
Zn5 N1_11 1.950(4) . ?
Zn5 N2_11 1.956(5) . ?
Zn5 N1_5 2.046(5) . ?
Zn6 N2_12 1.953(4) . ?
Zn6 N1_12 1.961(4) . ?
Zn6 N3_5 1.985(5) . ?
Zn6 N1_6 2.031(5) . ?
N1_1 N2_1 1.189(7) . ?
N2_1 N3_1 1.160(7) . ?
N1_2 N2_2 1.191(7) . ?
N2_2 N3_2 1.167(7) . ?
N1_3 N2_3 1.192(7) . ?
N2_3 N3_3 1.147(7) . ?
N1_4 N2_4 1.123(7) . ?
N2_4 N3_4 1.204(7) . ?
N1_5 N2_5 1.127(7) . ?
N2_5 N3_5 1.192(7) . ?
N1_6 N2_6 1.152(7) . ?
N2_6 N3_6 1.181(7) . ?
N1_7 C1_7 1.328(8) . ?
N1_7 C6_7 1.435(7) . ?
N2_7 C3_7 1.331(7) . ?
N2_7 C18_7 1.434(7) . ?
C1_7 C2_7 1.392(9) . ?
C1_7 C4_7 1.508(8) . ?
C2_7 C3_7 1.409(8) . ?
C3_7 C5_7 1.482(8) . ?
C6_7 C7_7 1.400(9) . ?
C6_7 C11_7 1.404(8) . ?
C7_7 C8_7 1.383(9) . ?
C7_7 C12_7 1.524(8) . ?
C8_7 C9_7 1.383(9) . ?
C9_7 C10_7 1.370(11) . ?
C10_7 C11_7 1.401(10) . ?
C11_7 C15'_7 1.50(3) . ?
C11_7 C15_7 1.51(3) . ?
C12_7 C14_7 1.528(11) . ?
C12_7 C13_7 1.533(10) . ?
C15_7 C16_7 1.520(16) . ?
C15_7 C17_7 1.534(16) . ?
C15'_7 C16'_7 1.514(14) . ?
C15'_7 C17'_7 1.533(13) . ?
C18_7 C19_7 1.408(8) . ?
C18_7 C23_7 1.411(8) . ?
C19_7 C20_7 1.392(8) . ?
C19_7 C24_7 1.517(8) . ?
C20_7 C21_7 1.367(9) . ?
C21_7 C22_7 1.385(9) . ?
C22_7 C23_7 1.388(8) . ?
C23_7 C27_7 1.520(8) . ?
C24_7 C25_7 1.511(8) . ?
C24_7 C26_7 1.540(8) . ?
C27_7 C29_7 1.501(11) . ?
C27_7 C28_7 1.539(10) . ?
N1_8 C1_8 1.330(7) . ?
N1_8 C6_8 1.434(7) . ?
N2_8 C3_8 1.321(8) . ?
N2_8 C18_8 1.429(7) . ?
C1_8 C2_8 1.395(8) . ?
C1_8 C4_8 1.517(8) . ?
C2_8 C3_8 1.407(8) . ?
C3_8 C5_8 1.523(8) . ?
C6_8 C11_8 1.402(9) . ?
C6_8 C7_8 1.409(8) . ?
C7_8 C8_8 1.381(8) . ?
C7_8 C12_8 1.519(9) . ?
C8_8 C9_8 1.388(10) . ?
C9_8 C10_8 1.363(10) . ?
C10_8 C11_8 1.400(9) . ?
C11_8 C15_8 1.520(9) . ?
C12_8 C14_8 1.526(9) . ?
C12_8 C13_8 1.547(9) . ?
C15_8 C17_8 1.517(11) . ?
C15_8 C16_8 1.537(11) . ?
C18_8 C19_8 1.403(8) . ?
C18_8 C23_8 1.423(9) . ?
C19_8 C20_8 1.404(8) . ?
C19_8 C24_8 1.521(8) . ?
C20_8 C21_8 1.378(10) . ?
C21_8 C22_8 1.374(9) . ?
C22_8 C23_8 1.401(8) . ?
C23_8 C27_8 1.506(8) . ?
C24_8 C26_8 1.510(9) . ?
C24_8 C25_8 1.532(9) . ?
C27_8 C28_8 1.509(11) . ?
C27_8 C29_8 1.520(12) . ?
N1_9 C1_9 1.337(7) . ?
N1_9 C6_9 1.438(7) . ?
N2_9 C3_9 1.324(7) . ?
N2_9 C18_9 1.442(7) . ?
C1_9 C2_9 1.383(8) . ?
C1_9 C4_9 1.515(8) . ?
C2_9 C3_9 1.421(8) . ?
C3_9 C5_9 1.497(8) . ?
C6_9 C7_9 1.402(8) . ?
C6_9 C11_9 1.403(9) . ?
C7_9 C8_9 1.394(9) . ?
C7_9 C12_9 1.508(10) . ?
C8_9 C9_9 1.393(11) . ?
C9_9 C10_9 1.369(10) . ?
C10_9 C11_9 1.406(9) . ?
C11_9 C15_9 1.518(9) . ?
C12_9 C13_9 1.511(10) . ?
C12_9 C14_9 1.536(10) . ?
C15_9 C17_9 1.531(12) . ?
C15_9 C16_9 1.548(10) . ?
C18_9 C19_9 1.410(8) . ?
C18_9 C23_9 1.418(8) . ?
C19_9 C20_9 1.399(7) . ?
C19_9 C24_9 1.509(8) . ?
C20_9 C21_9 1.372(9) . ?
C21_9 C22_9 1.389(9) . ?
C22_9 C23_9 1.394(7) . ?
C23_9 C27_9 1.527(8) . ?
C24_9 C25_9 1.530(9) . ?
C24_9 C26_9 1.532(9) . ?
C27_9 C28_9 1.531(9) . ?
C27_9 C29_9 1.535(9) . ?
N1_10 C1_10 1.338(7) . ?
N1_10 C6_10 1.433(7) . ?
N2_10 C3_10 1.312(8) . ?
N2_10 C18_10 1.451(8) . ?
C1_10 C2_10 1.384(9) . ?
C1_10 C4_10 1.518(8) . ?
C2_10 C3_10 1.417(9) . ?
C3_10 C5_10 1.521(9) . ?
C6_10 C7_10 1.408(8) . ?
C6_10 C11_10 1.409(8) . ?
C7_10 C8_10 1.396(9) . ?
C7_10 C12_10 1.522(8) . ?
C8_10 C9_10 1.377(9) . ?
C9_10 C10_10 1.372(9) . ?
C10_10 C11_10 1.392(8) . ?
C11_10 C15_10 1.523(8) . ?
C12_10 C14_10 1.506(10) . ?
C12_10 C13_10 1.557(10) . ?
C15_10 C17_10 1.520(8) . ?
C15_10 C16_10 1.542(8) . ?
C18_10 C23_10 1.401(9) . ?
C18_10 C19_10 1.422(10) . ?
C19_10 C20_10 1.407(10) . ?
C19_10 C24_10 1.508(12) . ?
C20_10 C21_10 1.378(12) . ?
C21_10 C22_10 1.350(12) . ?
C22_10 C23_10 1.412(10) . ?
C23_10 C27_10 1.510(11) . ?
C24_10 C26_10 1.504(13) . ?
C24_10 C25_10 1.512(12) . ?
C27_10 C28_10 1.517(11) . ?
C27_10 C29_10 1.531(11) . ?
N1_11 C1_11 1.336(7) . ?
N1_11 C6_11 1.440(7) . ?
N2_11 C3_11 1.320(8) . ?
N2_11 C18_11 1.437(7) . ?
C1_11 C2_11 1.389(8) . ?
C1_11 C4_11 1.516(8) . ?
C2_11 C3_11 1.406(8) . ?
C3_11 C5_11 1.519(8) . ?
C6_11 C7_11 1.389(8) . ?
C6_11 C11_11 1.413(8) . ?
C7_11 C8_11 1.394(8) . ?
C7_11 C12_11 1.526(8) . ?
C8_11 C9_11 1.380(9) . ?
C9_11 C10_11 1.386(9) . ?
C10_11 C11_11 1.390(8) . ?
C11_11 C15_11 1.525(8) . ?
C12_11 C14_11 1.517(9) . ?
C12_11 C13_11 1.529(9) . ?
C15_11 C16_11 1.525(8) . ?
C15_11 C17_11 1.540(9) . ?
C18_11 C19_11 1.394(10) . ?
C18_11 C23_11 1.409(8) . ?
C19_11 C20_11 1.396(9) . ?
C19_11 C24_11 1.533(11) . ?
C20_11 C21_11 1.374(12) . ?
C21_11 C22_11 1.381(11) . ?
C22_11 C23_11 1.386(8) . ?
C23_11 C27_11 1.510(9) . ?
C24_11 C26_11 1.505(18) . ?
C24_11 C25_11 1.565(14) . ?
C27_11 C29_11 1.537(10) . ?
C27_11 C28_11 1.538(9) . ?
N1_12 C1_12 1.323(7) . ?
N1_12 C6_12 1.444(7) . ?
N2_12 C3_12 1.326(7) . ?
N2_12 C18_12 1.436(6) . ?
C1_12 C2_12 1.410(8) . ?
C1_12 C5_12 1.516(7) . ?
C2_12 C3_12 1.397(8) . ?
C3_12 C4_12 1.504(8) . ?
C6_12 C11_12 1.392(8) . ?
C6_12 C7_12 1.424(8) . ?
C7_12 C8_12 1.374(8) . ?
C7_12 C12_12 1.519(8) . ?
C8_12 C9_12 1.381(9) . ?
C9_12 C10_12 1.390(10) . ?
C10_12 C11_12 1.394(8) . ?
C11_12 C15_12 1.534(8) . ?
C12_12 C14_12 1.524(10) . ?
C12_12 C13_12 1.530(9) . ?
C15_12 C16_12 1.522(9) . ?
C15_12 C17_12 1.532(9) . ?
C18_12 C23_12 1.385(8) . ?
C18_12 C19_12 1.417(8) . ?
C19_12 C20_12 1.402(8) . ?
C19_12 C24_12 1.518(8) . ?
C20_12 C21_12 1.364(9) . ?
C21_12 C22_12 1.385(9) . ?
C22_12 C23_12 1.412(7) . ?
C23_12 C27_12 1.519(8) . ?
C24_12 C25_12 1.532(11) . ?
C24_12 C26_12 1.540(11) . ?
C27_12 C28_12 1.526(8) . ?
C27_12 C29_12 1.532(8) . ?
C1_13 C6_13 1.363(9) . ?
C1_13 C2_13 1.383(10) . ?
C1_13 C7_13 1.536(14) . ?
C2_13 C3_13 1.354(10) . ?
C3_13 C4_13 1.385(11) . ?
C4_13 C5_13 1.371(11) . ?
C5_13 C6_13 1.382(10) . ?
C1_14 C6_14 1.384(10) . ?
C1_14 C2_14 1.401(10) . ?
C1_14 C7_14 1.453(16) . ?
C2_14 C3_14 1.375(10) . ?
C3_14 C4_14 1.376(10) . ?
C4_14 C5_14 1.388(10) . ?
C5_14 C6_14 1.354(10) . ?
C1_15 C2_15 1.355(9) . ?
C1_15 C6_15 1.376(9) . ?
C1_15 C7_15 1.477(12) . ?
C2_15 C3_15 1.377(10) . ?
C3_15 C4_15 1.371(10) . ?
C4_15 C5_15 1.384(10) . ?
C5_15 C6_15 1.377(9) . ?
C1_16 C2_16 1.379(11) . ?
C1_16 C6_16 1.381(12) . ?
C1_16 C7_16 1.57(4) . ?
C2_16 C3_16 1.376(11) . ?
C3_16 C4_16 1.378(11) . ?
C4_16 C5_16 1.377(11) . ?
C5_16 C6_16 1.377(11) . ?
C1_17 C6_17 1.331(10) . ?
C1_17 C2_17 1.380(11) . ?
C1_17 C7_17 1.51(2) . ?
C2_17 C3_17 1.363(11) . ?
C3_17 C4_17 1.369(11) . ?
C4_17 C5_17 1.378(11) . ?
C5_17 C6_17 1.395(11) . ?
C1_18 C6_18 1.364(12) . ?
C1_18 C2_18 1.380(12) . ?
C1_18 C7_18 1.52(3) . ?
C2_18 C3_18 1.368(12) . ?
C3_18 C4_18 1.375(12) . ?
C4_18 C5_18 1.383(12) . ?
C5_18 C6_18 1.373(12) . ?
C1_19 C2_19 1.345(10) . ?
C1_19 C6_19 1.385(9) . ?
C1_19 C7_19 1.392(14) . ?
C2_19 C3_19 1.383(11) . ?
C3_19 C4_19 1.375(11) . ?
C4_19 C5_19 1.374(11) . ?
C5_19 C6_19 1.378(11) . ?
C1_20 C6_20 1.375(12) . ?
C1_20 C2_20 1.376(12) . ?
C1_20 C7_20 1.62(5) . ?
C2_20 C3_20 1.375(12) . ?
C3_20 C4_20 1.378(12) . ?
C4_20 C5_20 1.373(12) . ?
C5_20 C6_20 1.372(12) . ?

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_7 Zn1 N1_7 100.32(19) . . ?
N2_7 Zn1 N1_1 117.3(2) . . ?
N1_7 Zn1 N1_1 119.6(2) . . ?
N2_7 Zn1 N3_3 114.1(2) . . ?
N1_7 Zn1 N3_3 109.4(2) . . ?
N1_1 Zn1 N3_3 96.7(2) . . ?
N1_8 Zn2 N1_2 114.9(2) . . ?
N1_8 Zn2 N2_8 99.62(19) . . ?
N1_2 Zn2 N2_8 123.1(2) . . ?
N1_8 Zn2 N3_1 111.8(2) . . ?
N1_2 Zn2 N3_1 99.4(2) . . ?
N2_8 Zn2 N3_1 108.3(2) . . ?
N2_9 Zn3 N1_9 100.67(19) . . ?
N2_9 Zn3 N1_3 114.0(2) . . ?
N1_9 Zn3 N1_3 120.5(2) . . ?
N2_9 Zn3 N3_2 109.9(2) . . ?
N1_9 Zn3 N3_2 112.3(2) . . ?
N1_3 Zn3 N3_2 99.7(2) . . ?
N2_10 Zn4 N1_10 100.8(2) . . ?
N2_10 Zn4 N3_6 118.5(2) . . ?
N1_10 Zn4 N3_6 117.4(2) . . ?
N2_10 Zn4 N1_4 109.3(2) . . ?
N1_10 Zn4 N1_4 113.5(2) . . ?
N3_6 Zn4 N1_4 97.9(2) . . ?
N3_4 Zn5 N1_11 118.0(2) . . ?
N3_4 Zn5 N2_11 119.4(2) . . ?
N1_11 Zn5 N2_11 100.70(19) . . ?
N3_4 Zn5 N1_5 98.1(2) . . ?
N1_11 Zn5 N1_5 110.5(2) . . ?
N2_11 Zn5 N1_5 110.3(2) . . ?
N2_12 Zn6 N1_12 99.58(18) . . ?
N2_12 Zn6 N3_5 119.6(2) . . ?
N1_12 Zn6 N3_5 119.3(2) . . ?
N2_12 Zn6 N1_6 109.7(2) . . ?
N1_12 Zn6 N1_6 109.8(2) . . ?
N3_5 Zn6 N1_6 98.9(2) . . ?
N2_1 N1_1 Zn1 123.3(4) . . ?
N3_1 N2_1 N1_1 178.0(7) . . ?
N2_1 N3_1 Zn2 158.3(5) . . ?
N2_2 N1_2 Zn2 122.7(4) . . ?
N3_2 N2_2 N1_2 179.1(7) . . ?
N2_2 N3_2 Zn3 164.7(6) . . ?
N2_3 N1_3 Zn3 124.8(4) . . ?
N3_3 N2_3 N1_3 178.9(7) . . ?
N2_3 N3_3 Zn1 162.9(5) . . ?
N2_4 N1_4 Zn4 163.4(6) . . ?
N1_4 N2_4 N3_4 177.4(7) . . ?
N2_4 N3_4 Zn5 129.8(4) . . ?
N2_5 N1_5 Zn5 166.2(6) . . ?
N1_5 N2_5 N3_5 177.9(7) . . ?
N2_5 N3_5 Zn6 121.9(4) . . ?
N2_6 N1_6 Zn6 157.7(6) . . ?
N1_6 N2_6 N3_6 179.2(8) . . ?
N2_6 N3_6 Zn4 121.1(4) . . ?
C1_7 N1_7 C6_7 120.0(5) . . ?
C1_7 N1_7 Zn1 119.2(4) . . ?
C6_7 N1_7 Zn1 120.5(3) . . ?
C3_7 N2_7 C18_7 119.3(5) . . ?
C3_7 N2_7 Zn1 119.5(4) . . ?
C18_7 N2_7 Zn1 121.2(3) . . ?
N1_7 C1_7 C2_7 123.6(5) . . ?
N1_7 C1_7 C4_7 119.3(6) . . ?
C2_7 C1_7 C4_7 117.1(5) . . ?
C1_7 C2_7 C3_7 131.9(5) . . ?
N2_7 C3_7 C2_7 123.0(5) . . ?
N2_7 C3_7 C5_7 119.3(5) . . ?
C2_7 C3_7 C5_7 117.8(5) . . ?
C7_7 C6_7 C11_7 121.2(6) . . ?
C7_7 C6_7 N1_7 120.2(5) . . ?
C11_7 C6_7 N1_7 118.4(6) . . ?
C8_7 C7_7 C6_7 118.1(6) . . ?
C8_7 C7_7 C12_7 118.7(6) . . ?
C6_7 C7_7 C12_7 123.2(5) . . ?
C9_7 C8_7 C7_7 122.0(7) . . ?
C10_7 C9_7 C8_7 119.2(6) . . ?
C9_7 C10_7 C11_7 121.6(6) . . ?
C10_7 C11_7 C6_7 117.8(6) . . ?
C10_7 C11_7 C15'_7 123.4(12) . . ?
C6_7 C11_7 C15'_7 118.6(12) . . ?
C10_7 C11_7 C15_7 116.1(14) . . ?
C6_7 C11_7 C15_7 125.8(14) . . ?
C7_7 C12_7 C14_7 109.4(6) . . ?
C7_7 C12_7 C13_7 111.1(6) . . ?
C14_7 C12_7 C13_7 111.2(6) . . ?
C11_7 C15_7 C16_7 112(2) . . ?
C11_7 C15_7 C17_7 112(3) . . ?
C16_7 C15_7 C17_7 109.8(15) . . ?
C11_7 C15'_7 C16'_7 113.9(19) . . ?
C11_7 C15'_7 C17'_7 111(2) . . ?
C16'_7 C15'_7 C17'_7 110.6(12) . . ?
C19_7 C18_7 C23_7 120.7(5) . . ?
C19_7 C18_7 N2_7 120.0(5) . . ?
C23_7 C18_7 N2_7 119.3(5) . . ?
C20_7 C19_7 C18_7 118.3(5) . . ?
C20_7 C19_7 C24_7 119.5(5) . . ?
C18_7 C19_7 C24_7 122.2(5) . . ?
C21_7 C20_7 C19_7 121.5(6) . . ?
C20_7 C21_7 C22_7 119.9(6) . . ?
C21_7 C22_7 C23_7 121.4(6) . . ?
C22_7 C23_7 C18_7 118.2(5) . . ?
C22_7 C23_7 C27_7 120.1(5) . . ?
C18_7 C23_7 C27_7 121.8(5) . . ?
C25_7 C24_7 C19_7 113.2(5) . . ?
C25_7 C24_7 C26_7 111.1(6) . . ?
C19_7 C24_7 C26_7 109.1(5) . . ?
C29_7 C27_7 C23_7 110.8(6) . . ?
C29_7 C27_7 C28_7 109.3(6) . . ?
C23_7 C27_7 C28_7 110.7(6) . . ?
C1_8 N1_8 C6_8 119.9(5) . . ?
C1_8 N1_8 Zn2 118.9(4) . . ?
C6_8 N1_8 Zn2 121.2(4) . . ?
C3_8 N2_8 C18_8 120.6(5) . . ?
C3_8 N2_8 Zn2 118.1(4) . . ?
C18_8 N2_8 Zn2 121.3(4) . . ?
N1_8 C1_8 C2_8 123.7(5) . . ?
N1_8 C1_8 C4_8 118.7(5) . . ?
C2_8 C1_8 C4_8 117.6(5) . . ?
C1_8 C2_8 C3_8 130.2(6) . . ?
N2_8 C3_8 C2_8 124.8(5) . . ?
N2_8 C3_8 C5_8 119.2(5) . . ?
C2_8 C3_8 C5_8 116.1(5) . . ?
C11_8 C6_8 C7_8 121.0(5) . . ?
C11_8 C6_8 N1_8 118.1(5) . . ?
C7_8 C6_8 N1_8 120.8(5) . . ?
C8_8 C7_8 C6_8 118.5(6) . . ?
C8_8 C7_8 C12_8 119.5(6) . . ?
C6_8 C7_8 C12_8 121.8(5) . . ?
C7_8 C8_8 C9_8 121.1(6) . . ?
C10_8 C9_8 C8_8 119.9(6) . . ?
C9_8 C10_8 C11_8 121.7(6) . . ?
C10_8 C11_8 C6_8 117.8(6) . . ?
C10_8 C11_8 C15_8 120.6(6) . . ?
C6_8 C11_8 C15_8 121.7(5) . . ?
C7_8 C12_8 C14_8 110.4(5) . . ?
C7_8 C12_8 C13_8 112.4(5) . . ?
C14_8 C12_8 C13_8 109.7(5) . . ?
C17_8 C15_8 C11_8 112.3(6) . . ?
C17_8 C15_8 C16_8 110.0(6) . . ?
C11_8 C15_8 C16_8 110.3(6) . . ?
C19_8 C18_8 C23_8 121.4(5) . . ?
C19_8 C18_8 N2_8 120.5(5) . . ?
C23_8 C18_8 N2_8 118.0(5) . . ?
C18_8 C19_8 C20_8 118.3(6) . . ?
C18_8 C19_8 C24_8 122.2(5) . . ?
C20_8 C19_8 C24_8 119.3(5) . . ?
C21_8 C20_8 C19_8 121.0(6) . . ?
C22_8 C21_8 C20_8 120.0(6) . . ?
C21_8 C22_8 C23_8 122.2(6) . . ?
C22_8 C23_8 C18_8 116.9(5) . . ?
C22_8 C23_8 C27_8 121.1(6) . . ?
C18_8 C23_8 C27_8 122.0(5) . . ?
C26_8 C24_8 C19_8 110.5(5) . . ?
C26_8 C24_8 C25_8 108.9(6) . . ?
C19_8 C24_8 C25_8 112.8(6) . . ?
C23_8 C27_8 C28_8 111.3(7) . . ?
C23_8 C27_8 C29_8 113.0(6) . . ?
C28_8 C27_8 C29_8 111.2(6) . . ?
C1_9 N1_9 C6_9 119.7(5) . . ?
C1_9 N1_9 Zn3 117.7(4) . . ?
C6_9 N1_9 Zn3 122.6(4) . . ?
C3_9 N2_9 C18_9 118.3(4) . . ?
C3_9 N2_9 Zn3 119.5(4) . . ?
C18_9 N2_9 Zn3 122.2(3) . . ?
N1_9 C1_9 C2_9 125.1(5) . . ?
N1_9 C1_9 C4_9 118.1(5) . . ?
C2_9 C1_9 C4_9 116.8(5) . . ?
C1_9 C2_9 C3_9 130.7(5) . . ?
N2_9 C3_9 C2_9 123.2(5) . . ?
N2_9 C3_9 C5_9 120.6(5) . . ?
C2_9 C3_9 C5_9 116.2(5) . . ?
C7_9 C6_9 C11_9 121.5(6) . . ?
C7_9 C6_9 N1_9 120.6(6) . . ?
C11_9 C6_9 N1_9 117.9(5) . . ?
C8_9 C7_9 C6_9 118.4(6) . . ?
C8_9 C7_9 C12_9 119.4(6) . . ?
C6_9 C7_9 C12_9 122.2(6) . . ?
C9_9 C8_9 C7_9 121.2(6) . . ?
C10_9 C9_9 C8_9 119.2(7) . . ?
C9_9 C10_9 C11_9 122.2(7) . . ?
C6_9 C11_9 C10_9 117.4(6) . . ?
C6_9 C11_9 C15_9 123.1(5) . . ?
C10_9 C11_9 C15_9 119.5(6) . . ?
C7_9 C12_9 C13_9 114.2(6) . . ?
C7_9 C12_9 C14_9 110.8(6) . . ?
C13_9 C12_9 C14_9 109.8(6) . . ?
C11_9 C15_9 C17_9 112.2(6) . . ?
C11_9 C15_9 C16_9 111.4(6) . . ?
C17_9 C15_9 C16_9 109.6(7) . . ?
C19_9 C18_9 C23_9 121.1(5) . . ?
C19_9 C18_9 N2_9 120.8(5) . . ?
C23_9 C18_9 N2_9 118.0(5) . . ?
C20_9 C19_9 C18_9 117.7(5) . . ?
C20_9 C19_9 C24_9 120.5(5) . . ?
C18_9 C19_9 C24_9 121.7(5) . . ?
C21_9 C20_9 C19_9 121.7(6) . . ?
C20_9 C21_9 C22_9 120.1(5) . . ?
C21_9 C22_9 C23_9 121.1(5) . . ?
C22_9 C23_9 C18_9 117.9(5) . . ?
C22_9 C23_9 C27_9 120.9(5) . . ?
C18_9 C23_9 C27_9 121.2(5) . . ?
C19_9 C24_9 C25_9 113.2(5) . . ?
C19_9 C24_9 C26_9 110.0(5) . . ?
C25_9 C24_9 C26_9 110.3(6) . . ?
C23_9 C27_9 C28_9 110.6(5) . . ?
C23_9 C27_9 C29_9 111.8(5) . . ?
C28_9 C27_9 C29_9 110.8(6) . . ?
C1_10 N1_10 C6_10 119.5(5) . . ?
C1_10 N1_10 Zn4 117.9(4) . . ?
C6_10 N1_10 Zn4 122.5(3) . . ?
C3_10 N2_10 C18_10 119.3(5) . . ?
C3_10 N2_10 Zn4 119.7(4) . . ?
C18_10 N2_10 Zn4 120.7(4) . . ?
N1_10 C1_10 C2_10 125.2(5) . . ?
N1_10 C1_10 C4_10 118.4(5) . . ?
C2_10 C1_10 C4_10 116.3(5) . . ?
C1_10 C2_10 C3_10 130.6(5) . . ?
N2_10 C3_10 C2_10 123.9(5) . . ?
N2_10 C3_10 C5_10 119.7(6) . . ?
C2_10 C3_10 C5_10 116.4(5) . . ?
C7_10 C6_10 C11_10 120.2(5) . . ?
C7_10 C6_10 N1_10 119.7(5) . . ?
C11_10 C6_10 N1_10 120.1(5) . . ?
C8_10 C7_10 C6_10 118.4(5) . . ?
C8_10 C7_10 C12_10 119.6(6) . . ?
C6_10 C7_10 C12_10 122.1(6) . . ?
C9_10 C8_10 C7_10 121.3(6) . . ?
C10_10 C9_10 C8_10 120.1(6) . . ?
C9_10 C10_10 C11_10 121.0(6) . . ?
C10_10 C11_10 C6_10 119.0(5) . . ?
C10_10 C11_10 C15_10 119.3(5) . . ?
C6_10 C11_10 C15_10 121.7(5) . . ?
C14_10 C12_10 C7_10 111.2(6) . . ?
C14_10 C12_10 C13_10 109.6(6) . . ?
C7_10 C12_10 C13_10 110.5(6) . . ?
C17_10 C15_10 C11_10 111.0(5) . . ?
C17_10 C15_10 C16_10 109.6(5) . . ?
C11_10 C15_10 C16_10 111.3(5) . . ?
C23_10 C18_10 C19_10 121.7(6) . . ?
C23_10 C18_10 N2_10 120.6(6) . . ?
C19_10 C18_10 N2_10 117.6(6) . . ?
C20_10 C19_10 C18_10 116.9(7) . . ?
C20_10 C19_10 C24_10 121.2(7) . . ?
C18_10 C19_10 C24_10 121.9(6) . . ?
C21_10 C20_10 C19_10 121.6(8) . . ?
C22_10 C21_10 C20_10 120.3(7) . . ?
C21_10 C22_10 C23_10 122.2(7) . . ?
C18_10 C23_10 C22_10 117.2(7) . . ?
C18_10 C23_10 C27_10 123.6(6) . . ?
C22_10 C23_10 C27_10 119.2(7) . . ?
C26_10 C24_10 C19_10 112.9(7) . . ?
C26_10 C24_10 C25_10 110.4(7) . . ?
C19_10 C24_10 C25_10 112.7(9) . . ?
C23_10 C27_10 C28_10 113.3(8) . . ?
C23_10 C27_10 C29_10 111.2(6) . . ?
C28_10 C27_10 C29_10 109.5(7) . . ?
C1_11 N1_11 C6_11 118.2(4) . . ?
C1_11 N1_11 Zn5 118.4(4) . . ?
C6_11 N1_11 Zn5 123.3(3) . . ?
C3_11 N2_11 C18_11 120.0(5) . . ?
C3_11 N2_11 Zn5 118.0(4) . . ?
C18_11 N2_11 Zn5 122.0(4) . . ?
N1_11 C1_11 C2_11 124.0(5) . . ?
N1_11 C1_11 C4_11 118.4(5) . . ?
C2_11 C1_11 C4_11 117.6(5) . . ?
C1_11 C2_11 C3_11 131.1(5) . . ?
N2_11 C3_11 C2_11 124.5(5) . . ?
N2_11 C3_11 C5_11 118.8(5) . . ?
C2_11 C3_11 C5_11 116.7(5) . . ?
C7_11 C6_11 C11_11 121.2(5) . . ?
C7_11 C6_11 N1_11 118.8(5) . . ?
C11_11 C6_11 N1_11 120.0(5) . . ?
C6_11 C7_11 C8_11 118.6(6) . . ?
C6_11 C7_11 C12_11 122.0(5) . . ?
C8_11 C7_11 C12_11 119.4(5) . . ?
C9_11 C8_11 C7_11 121.1(6) . . ?
C8_11 C9_11 C10_11 119.6(6) . . ?
C9_11 C10_11 C11_11 121.5(6) . . ?
C10_11 C11_11 C6_11 117.7(5) . . ?
C10_11 C11_11 C15_11 120.7(5) . . ?
C6_11 C11_11 C15_11 121.6(5) . . ?
C14_11 C12_11 C7_11 112.4(6) . . ?
C14_11 C12_11 C13_11 111.0(6) . . ?
C7_11 C12_11 C13_11 110.7(5) . . ?
C16_11 C15_11 C11_11 112.5(5) . . ?
C16_11 C15_11 C17_11 110.1(6) . . ?
C11_11 C15_11 C17_11 109.8(5) . . ?
C19_11 C18_11 C23_11 120.4(6) . . ?
C19_11 C18_11 N2_11 119.8(6) . . ?
C23_11 C18_11 N2_11 119.8(5) . . ?
C18_11 C19_11 C20_11 118.7(7) . . ?
C18_11 C19_11 C24_11 121.3(6) . . ?
C20_11 C19_11 C24_11 120.1(7) . . ?
C21_11 C20_11 C19_11 121.8(8) . . ?
C20_11 C21_11 C22_11 118.7(7) . . ?
C21_11 C22_11 C23_11 122.1(7) . . ?
C22_11 C23_11 C18_11 118.4(6) . . ?
C22_11 C23_11 C27_11 119.5(6) . . ?
C18_11 C23_11 C27_11 122.1(5) . . ?
C26_11 C24_11 C19_11 110.6(8) . . ?
C26_11 C24_11 C25_11 113.5(9) . . ?
C19_11 C24_11 C25_11 108.4(9) . . ?
C23_11 C27_11 C29_11 110.1(6) . . ?
C23_11 C27_11 C28_11 112.0(6) . . ?
C29_11 C27_11 C28_11 110.0(6) . . ?
C1_12 N1_12 C6_12 120.6(5) . . ?
C1_12 N1_12 Zn6 118.6(4) . . ?
C6_12 N1_12 Zn6 120.7(4) . . ?
C3_12 N2_12 C18_12 119.0(4) . . ?
C3_12 N2_12 Zn6 119.0(4) . . ?
C18_12 N2_12 Zn6 122.0(3) . . ?
N1_12 C1_12 C2_12 124.0(5) . . ?
N1_12 C1_12 C5_12 119.4(5) . . ?
C2_12 C1_12 C5_12 116.6(5) . . ?
C3_12 C2_12 C1_12 130.7(5) . . ?
N2_12 C3_12 C2_12 123.9(5) . . ?
N2_12 C3_12 C4_12 119.2(5) . . ?
C2_12 C3_12 C4_12 116.8(5) . . ?
C11_12 C6_12 C7_12 120.4(5) . . ?
C11_12 C6_12 N1_12 120.9(5) . . ?
C7_12 C6_12 N1_12 118.5(5) . . ?
C8_12 C7_12 C6_12 118.2(5) . . ?
C8_12 C7_12 C12_12 121.6(6) . . ?
C6_12 C7_12 C12_12 120.2(5) . . ?
C7_12 C8_12 C9_12 122.1(6) . . ?
C8_12 C9_12 C10_12 119.2(6) . . ?
C9_12 C10_12 C11_12 120.9(5) . . ?
C6_12 C11_12 C10_12 119.0(6) . . ?
C6_12 C11_12 C15_12 122.3(5) . . ?
C10_12 C11_12 C15_12 118.7(5) . . ?
C7_12 C12_12 C14_12 112.8(5) . . ?
C7_12 C12_12 C13_12 112.5(6) . . ?
C14_12 C12_12 C13_12 110.5(6) . . ?
C16_12 C15_12 C17_12 110.9(5) . . ?
C16_12 C15_12 C11_12 114.0(5) . . ?
C17_12 C15_12 C11_12 108.3(5) . . ?
C23_12 C18_12 C19_12 121.4(5) . . ?
C23_12 C18_12 N2_12 121.1(5) . . ?
C19_12 C18_12 N2_12 117.4(5) . . ?
C20_12 C19_12 C18_12 117.9(5) . . ?
C20_12 C19_12 C24_12 119.7(5) . . ?
C18_12 C19_12 C24_12 122.4(5) . . ?
C21_12 C20_12 C19_12 121.2(6) . . ?
C20_12 C21_12 C22_12 120.6(5) . . ?
C21_12 C22_12 C23_12 120.5(6) . . ?
C18_12 C23_12 C22_12 118.4(5) . . ?
C18_12 C23_12 C27_12 122.7(5) . . ?
C22_12 C23_12 C27_12 119.0(5) . . ?
C19_12 C24_12 C25_12 110.9(6) . . ?
C19_12 C24_12 C26_12 111.4(6) . . ?
C25_12 C24_12 C26_12 109.6(6) . . ?
C23_12 C27_12 C28_12 113.8(5) . . ?
C23_12 C27_12 C29_12 110.1(5) . . ?
C28_12 C27_12 C29_12 110.3(5) . . ?
C6_13 C1_13 C2_13 120.2(8) . . ?
C6_13 C1_13 C7_13 118.7(11) . . ?
C2_13 C1_13 C7_13 120.9(10) . . ?
C3_13 C2_13 C1_13 119.9(8) . . ?
C2_13 C3_13 C4_13 119.9(9) . . ?
C5_13 C4_13 C3_13 120.6(8) . . ?
C4_13 C5_13 C6_13 119.0(8) . . ?
C1_13 C6_13 C5_13 120.2(8) . . ?
C6_14 C1_14 C2_14 118.4(8) . . ?
C6_14 C1_14 C7_14 124.4(12) . . ?
C2_14 C1_14 C7_14 117.2(12) . . ?
C3_14 C2_14 C1_14 119.7(8) . . ?
C2_14 C3_14 C4_14 120.5(8) . . ?
C3_14 C4_14 C5_14 119.9(8) . . ?
C6_14 C5_14 C4_14 119.5(8) . . ?
C5_14 C6_14 C1_14 121.8(8) . . ?
C2_15 C1_15 C6_15 120.5(7) . . ?
C2_15 C1_15 C7_15 118.7(10) . . ?
C6_15 C1_15 C7_15 120.6(9) . . ?
C1_15 C2_15 C3_15 120.7(7) . . ?
C4_15 C3_15 C2_15 119.4(8) . . ?
C3_15 C4_15 C5_15 120.0(7) . . ?
C6_15 C5_15 C4_15 119.9(7) . . ?
C1_15 C6_15 C5_15 119.4(7) . . ?
C2_16 C1_16 C6_16 119.1(9) . . ?
C2_16 C1_16 C7_16 118.3(17) . . ?
C6_16 C1_16 C7_16 122.6(16) . . ?
C3_16 C2_16 C1_16 120.3(9) . . ?
C2_16 C3_16 C4_16 120.5(9) . . ?
C5_16 C4_16 C3_16 119.1(9) . . ?
C4_16 C5_16 C6_16 120.4(9) . . ?
C5_16 C6_16 C1_16 120.3(9) . . ?
C6_17 C1_17 C2_17 121.5(9) . . ?
C6_17 C1_17 C7_17 129.2(15) . . ?
C2_17 C1_17 C7_17 109.1(15) . . ?
C3_17 C2_17 C1_17 116.0(9) . . ?
C2_17 C3_17 C4_17 124.1(9) . . ?
C3_17 C4_17 C5_17 118.6(9) . . ?
C4_17 C5_17 C6_17 117.4(9) . . ?
C1_17 C6_17 C5_17 122.1(9) . . ?
C6_18 C1_18 C2_18 118.8(10) . . ?
C6_18 C1_18 C7_18 124.0(19) . . ?
C2_18 C1_18 C7_18 117(2) . . ?
C3_18 C2_18 C1_18 119.8(10) . . ?
C2_18 C3_18 C4_18 120.7(10) . . ?
C3_18 C4_18 C5_18 119.3(10) . . ?
C6_18 C5_18 C4_18 119.3(10) . . ?
C1_18 C6_18 C5_18 121.1(10) . . ?
C2_19 C1_19 C6_19 120.1(8) . . ?
C2_19 C1_19 C7_19 118.2(11) . . ?
C6_19 C1_19 C7_19 121.1(11) . . ?
C1_19 C2_19 C3_19 120.7(9) . . ?
C4_19 C3_19 C2_19 119.9(9) . . ?
C5_19 C4_19 C3_19 119.2(9) . . ?
C4_19 C5_19 C6_19 120.8(9) . . ?
C5_19 C6_19 C1_19 119.1(9) . . ?
C6_20 C1_20 C2_20 119.8(10) . . ?
C6_20 C1_20 C7_20 109(2) . . ?
C2_20 C1_20 C7_20 131(2) . . ?
C3_20 C2_20 C1_20 120.0(10) . . ?
C2_20 C3_20 C4_20 119.9(10) . . ?
C5_20 C4_20 C3_20 119.9(10) . . ?
C6_20 C5_20 C4_20 120.0(10) . . ?
C5_20 C6_20 C1_20 120.2(10) . . ?

_refine_diff_density_max         1.066
_refine_diff_density_min         -0.855
_refine_diff_density_rms         0.106

####################################################################### 
# 
# 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_lb_245m

_database_code_depnum_ccdc_archive 'CCDC 2111223'
loop_
_audit_author_name
_audit_author_address
'Christoph Wolper'
;Universitaet Duisburg Essen
Germany
;
_audit_update_record             
;
2021-09-22 deposited with the CCDC.	2021-11-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C45 H61 N5 Zn'
_chemical_formula_weight         737.35

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_H-M_alt        'P 21/m'
_space_group_name_Hall           '-P 2yb'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'

_cell_length_a                   10.8458(11)
_cell_length_b                   17.2914(17)
_cell_length_c                   11.5079(11)
_cell_angle_alpha                90
_cell_angle_beta                 103.356(2)
_cell_angle_gamma                90
_cell_volume                     2099.8(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9941
_cell_measurement_theta_min      2.17
_cell_measurement_theta_max      28.25

_exptl_crystal_description       tablet
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.166
_exptl_crystal_F_000             792
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.114
_exptl_crystal_size_min          0.064
_exptl_absorpt_coefficient_mu    0.620
_shelx_estimated_absorpt_T_min   0.876
_shelx_estimated_absorpt_T_max   0.961
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.70
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_process_details   
; 
 SADABS
 R.H. Blessing, Acta Cryst. (1995) A51 33-38 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'Triumph Goebel mirror'
_diffrn_measurement_device_type  'Bruker D8 KAPPA II (APEX II detector)'
_diffrn_measurement_method       'Data collection strategy APEX 3/QUEEN'
_diffrn_detector_area_resol_mean 512
_diffrn_reflns_number            74237
_diffrn_reflns_av_unetI/netI     0.0305
_diffrn_reflns_av_R_equivalents  0.0534
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.819
_diffrn_reflns_theta_max         33.311
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8327
_reflns_number_gt                6491
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'BRUKER APEX3(v2019.1-0)'
_computing_cell_refinement       'BRUKER APEX3(v2019.1-0)'
_computing_data_reduction        'BRUKER APEX3(v2019.1-0)'
_computing_structure_solution    'BRUKER APEX3(v2019.1-0)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'ORTEP/PLATON (Spek)'
_computing_publication_material  'BRUKER AXS SHELXTL (c) 2008 / Vers. 2008/4'

_refine_special_details          
;
 Treatment of hydrogen atoms:    
 Riding model on idealized geometries 
 with the 1.2 fold isotropic displacement 
 parameters of the equivalent Uij of the 
 corresponding carbon atom.
 The methyl groups are idealized with
 tetrahedral angles in a combined 
 rotating and rigid group refinement
 with the 1.5 fold isotropic displacement
 parameters of the equivalent Uij of the 
 corresponding carbon atom.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0486P)²+0.4970P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   diffmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8327
_refine_ls_number_parameters     258
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0580
_refine_ls_R_factor_gt           0.0383
_refine_ls_wR_factor_ref         0.0996
_refine_ls_wR_factor_gt          0.0907
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.75026(2) 0.250000 0.75788(2) 0.01793(5) Uani 1 2 d S T P . .
N1 N 0.56412(13) 0.250000 0.77862(12) 0.0231(3) Uani 1 2 d S T P . .
N2 N 0.85615(9) 0.33691(6) 0.83093(8) 0.01900(17) Uani 1 1 d . . . . .
N3 N 0.51355(13) 0.250000 0.66299(12) 0.0235(3) Uani 1 2 d S T P . .
N4 N 0.60508(13) 0.250000 0.60760(12) 0.0219(3) Uani 1 2 d S T P . .
C3 C 0.93996(10) 0.32376(7) 0.93368(9) 0.0197(2) Uani 1 1 d . . . . .
C4 C 0.96984(14) 0.250000 0.98366(13) 0.0202(3) Uani 1 2 d S T P . .
H4 H 1.017835 0.250000 1.063955 0.024 Uiso 1 2 calc R U P . .
C5 C 1.01270(12) 0.39050(8) 1.00142(12) 0.0288(3) Uani 1 1 d . . . . .
H5A H 1.081922 0.405141 0.964154 0.043 Uiso 1 1 calc R U . . .
H5B H 1.047726 0.375028 1.084412 0.043 Uiso 1 1 calc R U . . .
H5C H 0.955691 0.434674 0.999690 0.043 Uiso 1 1 calc R U . . .
C6 C 0.84313(11) 0.41398(7) 0.78215(10) 0.0240(2) Uani 1 1 d . . . . .
C7 C 0.92860(14) 0.44024(8) 0.71578(11) 0.0300(3) Uani 1 1 d . . . . .
C8 C 0.91203(17) 0.51455(9) 0.66744(14) 0.0423(4) Uani 1 1 d . . . . .
H8 H 0.969228 0.533271 0.622680 0.051 Uiso 1 1 calc R U . . .
C9 C 0.81388(18) 0.56160(9) 0.68340(16) 0.0485(4) Uani 1 1 d . . . . .
H9 H 0.804449 0.612121 0.650085 0.058 Uiso 1 1 calc R U . . .
C10 C 0.73035(15) 0.53510(9) 0.74739(15) 0.0433(4) Uani 1 1 d . . . . .
H10 H 0.663020 0.567649 0.757471 0.052 Uiso 1 1 calc R U . . .
C11 C 0.74220(12) 0.46104(8) 0.79822(12) 0.0307(3) Uani 1 1 d . . . . .
C12 C 1.03200(15) 0.38855(8) 0.69014(13) 0.0334(3) Uani 1 1 d . . . . .
H12 H 1.048024 0.346267 0.751069 0.040 Uiso 1 1 calc R U . . .
C13 C 1.15724(15) 0.43022(10) 0.69475(15) 0.0428(4) Uani 1 1 d . . . . .
H13A H 1.220942 0.392735 0.682771 0.064 Uiso 1 1 calc R U . . .
H13B H 1.186150 0.455184 0.772748 0.064 Uiso 1 1 calc R U . . .
H13C H 1.144965 0.469461 0.631674 0.064 Uiso 1 1 calc R U . . .
C14 C 0.9845(2) 0.35194(15) 0.5679(2) 0.0696(7) Uani 1 1 d . . . . .
H14A H 0.965458 0.392580 0.507011 0.104 Uiso 1 1 calc R U . . .
H14B H 0.907585 0.322042 0.567139 0.104 Uiso 1 1 calc R U . . .
H14C H 1.049944 0.317582 0.550664 0.104 Uiso 1 1 calc R U . . .
C15 C 0.64981(12) 0.43409(9) 0.86942(13) 0.0347(3) Uani 1 1 d . . . . .
H15 H 0.664814 0.377621 0.885474 0.042 Uiso 1 1 calc R U . . .
C16 C 0.67223(15) 0.47538(11) 0.99036(15) 0.0440(4) Uani 1 1 d . . . . .
H16A H 0.658116 0.531017 0.977466 0.066 Uiso 1 1 calc R U . . .
H16B H 0.759567 0.466393 1.034988 0.066 Uiso 1 1 calc R U . . .
H16C H 0.613348 0.455140 1.035948 0.066 Uiso 1 1 calc R U . . .
C17 C 0.51100(14) 0.44402(12) 0.80027(16) 0.0475(4) Uani 1 1 d . . . . .
H17A H 0.499120 0.419644 0.721584 0.071 Uiso 1 1 calc R U . . .
H17B H 0.490884 0.499232 0.790367 0.071 Uiso 1 1 calc R U . . .
H17C H 0.454746 0.419516 0.844901 0.071 Uiso 1 1 calc R U . . .
C18 C 0.56872(16) 0.250000 0.47614(14) 0.0231(3) Uani 1 2 d S T P . .
C19 C 0.62692(13) 0.31871(7) 0.42606(10) 0.0280(3) Uani 1 1 d . . . . .
C20 C 0.69570(13) 0.29273(9) 0.35105(11) 0.0318(3) Uani 1 1 d . . . . .
C21 C 0.42422(19) 0.250000 0.42714(18) 0.0426(5) Uani 1 2 d S T P . .
H21A H 0.404970 0.244838 0.340003 0.064 Uiso 1 2 calc R U P . .
H21B H 0.388778 0.298640 0.448652 0.064 Uiso 0.5 1 calc R U P . .
H21C H 0.386856 0.206522 0.461551 0.064 Uiso 0.5 1 calc R U P . .
C22 C 0.6045(2) 0.39965(9) 0.46145(14) 0.0498(5) Uani 1 1 d . . . . .
H22A H 0.643661 0.435913 0.415282 0.075 Uiso 1 1 calc R U . . .
H22B H 0.641893 0.406655 0.546819 0.075 Uiso 1 1 calc R U . . .
H22C H 0.513113 0.409509 0.445464 0.075 Uiso 1 1 calc R U . . .
C23 C 0.7651(2) 0.33918(14) 0.27621(14) 0.0589(6) Uani 1 1 d . . . . .
H23A H 0.732069 0.326553 0.191719 0.088 Uiso 1 1 calc R U . . .
H23B H 0.855674 0.326893 0.299202 0.088 Uiso 1 1 calc R U . . .
H23C H 0.752815 0.394430 0.288836 0.088 Uiso 1 1 calc R U . . .
C24 C 0.48145(15) 0.250000 0.85545(15) 0.0269(3) Uani 1 2 d S T P . .
C25 C 0.53771(17) 0.250000 0.97757(16) 0.0376(5) Uani 1 2 d S T P . .
H25 H 0.627457 0.250000 1.003650 0.045 Uiso 1 2 calc R U P . .
C26 C 0.4636(2) 0.250000 1.06131(18) 0.0481(6) Uani 1 2 d S T P . .
H26 H 0.502849 0.250000 1.144135 0.058 Uiso 1 2 calc R U P . .
C27 C 0.3325(2) 0.250000 1.0244(2) 0.0466(6) Uani 1 2 d S T P . .
H27 H 0.281643 0.250000 1.081398 0.056 Uiso 1 2 calc R U P . .
C28 C 0.27650(18) 0.250000 0.90308(19) 0.0384(5) Uani 1 2 d S T P . .
H28 H 0.186716 0.250000 0.877511 0.046 Uiso 1 2 calc R U P . .
C29 C 0.34901(16) 0.250000 0.81866(17) 0.0302(4) Uani 1 2 d S T P . .
H29 H 0.309069 0.250000 0.735986 0.036 Uiso 1 2 calc R U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N2 1.9591(10) . ?
Zn1 N2 1.9592(10) 4_565 ?
Zn1 N4 2.0524(13) . ?
Zn1 N1 2.0869(14) . ?
N1 N3 1.3170(18) . ?
N1 C24 1.397(2) . ?
N2 C3 1.3339(14) . ?
N2 C6 1.4402(16) . ?
N3 N4 1.298(2) . ?
N4 C18 1.473(2) . ?
C3 C4 1.4060(13) . ?
C3 C5 1.5092(17) . ?
C6 C7 1.4057(19) . ?
C6 C11 1.4101(18) . ?
C7 C8 1.395(2) . ?
C7 C12 1.515(2) . ?
C8 C9 1.385(3) . ?
C9 C10 1.372(3) . ?
C10 C11 1.401(2) . ?
C11 C15 1.507(2) . ?
C12 C14 1.520(2) . ?
C12 C13 1.528(2) . ?
C15 C16 1.533(2) . ?
C15 C17 1.5413(19) . ?
C18 C19 1.5199(17) 4_565 ?
C18 C19 1.5200(17) . ?
C18 C21 1.538(3) . ?
C19 C20 1.342(2) . ?
C19 C22 1.493(2) . ?
C20 C20 1.478(3) 4_565 ?
C20 C23 1.501(2) . ?
C24 C25 1.397(2) . ?
C24 C29 1.400(2) . ?
C25 C26 1.390(3) . ?
C26 C27 1.386(3) . ?
C27 C28 1.388(3) . ?
C28 C29 1.384(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 N2 100.19(6) . 4_565 ?
N2 Zn1 N4 128.40(3) . . ?
N2 Zn1 N4 128.40(3) 4_565 . ?
N2 Zn1 N1 115.95(3) . . ?
N2 Zn1 N1 115.95(3) 4_565 . ?
N4 Zn1 N1 61.46(5) . . ?
N3 N1 C24 117.45(13) . . ?
N3 N1 Zn1 94.16(10) . . ?
C24 N1 Zn1 148.39(11) . . ?
C3 N2 C6 119.25(10) . . ?
C3 N2 Zn1 117.48(8) . . ?
C6 N2 Zn1 123.20(7) . . ?
N4 N3 N1 108.00(13) . . ?
N3 N4 C18 116.80(13) . . ?
N3 N4 Zn1 96.38(9) . . ?
C18 N4 Zn1 146.81(11) . . ?
N2 C3 C4 124.25(11) . . ?
N2 C3 C5 119.70(11) . . ?
C4 C3 C5 116.02(10) . . ?
C3 C4 C3 130.24(14) 4_565 . ?
C7 C6 C11 120.94(12) . . ?
C7 C6 N2 119.54(11) . . ?
C11 C6 N2 119.48(12) . . ?
C8 C7 C6 118.28(14) . . ?
C8 C7 C12 119.90(14) . . ?
C6 C7 C12 121.72(12) . . ?
C9 C8 C7 121.34(17) . . ?
C10 C9 C8 119.88(15) . . ?
C9 C10 C11 121.41(15) . . ?
C10 C11 C6 118.15(15) . . ?
C10 C11 C15 120.07(13) . . ?
C6 C11 C15 121.77(13) . . ?
C7 C12 C14 108.56(15) . . ?
C7 C12 C13 114.02(13) . . ?
C14 C12 C13 109.68(13) . . ?
C11 C15 C16 111.31(13) . . ?
C11 C15 C17 112.18(14) . . ?
C16 C15 C17 110.36(12) . . ?
N4 C18 C19 110.70(9) . 4_565 ?
N4 C18 C19 110.70(9) . . ?
C19 C18 C19 102.83(15) 4_565 . ?
N4 C18 C21 112.64(15) . . ?
C19 C18 C21 109.77(9) 4_565 . ?
C19 C18 C21 109.77(9) . . ?
C20 C19 C22 129.72(14) . . ?
C20 C19 C18 108.87(12) . . ?
C22 C19 C18 121.40(13) . . ?
C19 C20 C20 109.56(8) . 4_565 ?
C19 C20 C23 128.09(16) . . ?
C20 C20 C23 122.35(11) 4_565 . ?
C25 C24 N1 116.20(15) . . ?
C25 C24 C29 118.91(16) . . ?
N1 C24 C29 124.89(16) . . ?
C26 C25 C24 120.60(17) . . ?
C27 C26 C25 120.24(19) . . ?
C26 C27 C28 119.21(19) . . ?
C29 C28 C27 121.22(17) . . ?
C28 C29 C24 119.82(17) . . ?

_refine_diff_density_max         0.669
_refine_diff_density_min         -0.448
_refine_diff_density_rms         0.060

####################################################################### 
# 
# 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_lb_254m

_database_code_depnum_ccdc_archive 'CCDC 2111225'
loop_
_audit_author_name
_audit_author_address
'Christoph Wolper'
;Universitaet Duisburg Essen
Germany
;
_audit_update_record             
;
2021-09-22 deposited with the CCDC.	2021-11-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C58 H75 N5 O2 Zn2'
_chemical_formula_weight         1004.97

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.6879(3)
_cell_length_b                   14.0466(4)
_cell_length_c                   18.0390(4)
_cell_angle_alpha                102.3992(10)
_cell_angle_beta                 106.8997(10)
_cell_angle_gamma                108.9096(11)
_cell_volume                     2735.36(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9605
_cell_measurement_theta_min      2.72
_cell_measurement_theta_max      80.00

_exptl_crystal_description       tablet
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.220
_exptl_crystal_F_000             1068
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.215
_exptl_crystal_size_mid          0.139
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    1.412
_shelx_estimated_absorpt_T_min   0.751
_shelx_estimated_absorpt_T_max   0.908
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.65
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_process_details   
; 
 SADABS
 R.H. Blessing, Acta Cryst. (1995) A51 33-38 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed tube'
_diffrn_source_type              'INCOATEC I\mS 3.0'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_measurement_device_type  'Bruker D8 Venture (Photon II detector)'
_diffrn_measurement_method       'Data collection strategy APEX 3/Queen'
_diffrn_detector_area_resol_mean 7.3910
_diffrn_reflns_number            166330
_diffrn_reflns_av_unetI/netI     0.0145
_diffrn_reflns_av_R_equivalents  0.0408
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.724
_diffrn_reflns_theta_max         80.325
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             11860
_reflns_number_gt                10619
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEX3(v2017.3-0)'
_computing_cell_refinement       'Bruker APEX3(v2017.3-0)'
_computing_data_reduction        'Bruker APEX3(v2017.3-0)'
_computing_structure_solution    'Bruker APEX3(v2017.3-0)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'ORTEP/PLATON (Spek)'
_computing_publication_material  'BRUKER AXS SHELXTL (c) 2008 / Vers. 2008/4'

_refine_special_details          
;
 Treatment of hydrogen atoms:    
 Riding model on idealized geometries 
 with the 1.2 fold isotropic displacement 
 parameters of the equivalent Uij of the 
 corresponding carbon atom.
 The methyl groups are idealized with
 tetrahedral angles in a combined 
 rotating and rigid group refinement
 with the 1.5 fold isotropic displacement
 parameters of the equivalent Uij of the 
 corresponding carbon atom.
 Disorder:
 The solvent molecules are disordered over centres of inversion. The bond
 lengths of the phenyl rings were restrained to be equal (SADI). The local
 symmetry was ignored in the refinement (negative PART).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0301P)²+1.4997P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   diffmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11860
_refine_ls_number_parameters     688
_refine_ls_number_restraints     132
_refine_ls_R_factor_all          0.0308
_refine_ls_R_factor_gt           0.0260
_refine_ls_wR_factor_ref         0.0699
_refine_ls_wR_factor_gt          0.0665
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.60198(2) 0.79263(2) 0.26450(2) 0.01691(5) Uani 1 1 d . . . . .
Zn2 Zn 0.61041(2) 0.46730(2) 0.21598(2) 0.01804(5) Uani 1 1 d . . . . .
O1 O 0.58795(8) 0.60509(7) 0.22428(5) 0.01803(17) Uani 1 1 d . . . . .
O2 O 0.71221(8) 0.58539(7) 0.32904(5) 0.02098(18) Uani 1 1 d . . . . .
N1 N 0.45258(9) 0.81086(9) 0.24352(6) 0.0182(2) Uani 1 1 d . . . . .
N2 N 0.66408(10) 0.87359(8) 0.20000(6) 0.0176(2) Uani 1 1 d . . . . .
N3 N 0.68845(10) 0.40868(9) 0.15153(7) 0.0192(2) Uani 1 1 d . . . . .
N4 N 0.49570(10) 0.33460(9) 0.21541(7) 0.0207(2) Uani 1 1 d . . . . .
N5 N 0.68796(10) 0.74508(9) 0.34270(6) 0.0187(2) Uani 1 1 d . . . . .
C1 C 0.40838(11) 0.83995(10) 0.17997(8) 0.0188(2) Uani 1 1 d . . . . .
C2 C 0.47088(12) 0.87330(10) 0.13085(8) 0.0194(2) Uani 1 1 d . . . . .
H2 H 0.424872 0.882180 0.082970 0.023 Uiso 1 1 calc R U . . .
C3 C 0.59179(12) 0.89523(10) 0.14288(8) 0.0187(2) Uani 1 1 d . . . . .
C4 C 0.28314(12) 0.83778(12) 0.15750(9) 0.0262(3) Uani 1 1 d . . . . .
H4A H 0.252242 0.835946 0.100472 0.039 Uiso 1 1 calc R U . . .
H4B H 0.286640 0.902029 0.194521 0.039 Uiso 1 1 calc R U . . .
H4C H 0.229244 0.773949 0.162936 0.039 Uiso 1 1 calc R U . . .
C5 C 0.64045(13) 0.94570(12) 0.08702(9) 0.0254(3) Uani 1 1 d . . . . .
H5A H 0.678191 0.904061 0.062520 0.038 Uiso 1 1 calc R U . . .
H5B H 0.700763 1.019198 0.119134 0.038 Uiso 1 1 calc R U . . .
H5C H 0.573939 0.946574 0.043185 0.038 Uiso 1 1 calc R U . . .
C6 C 0.39327(11) 0.79921(11) 0.30000(8) 0.0192(2) Uani 1 1 d . . . . .
C7 C 0.40618(12) 0.89120(11) 0.35781(8) 0.0216(3) Uani 1 1 d . . . . .
C8 C 0.35084(13) 0.87845(12) 0.41373(9) 0.0274(3) Uani 1 1 d . . . . .
H8 H 0.357234 0.940196 0.452136 0.033 Uiso 1 1 calc R U . . .
C9 C 0.28671(13) 0.77798(13) 0.41473(9) 0.0306(3) Uani 1 1 d . . . . .
C10 C 0.27931(13) 0.68881(12) 0.35872(9) 0.0285(3) Uani 1 1 d . . . . .
H10 H 0.238060 0.619883 0.360175 0.034 Uiso 1 1 calc R U . . .
C11 C 0.33050(12) 0.69706(11) 0.30025(8) 0.0236(3) Uani 1 1 d . . . . .
C12 C 0.47896(14) 1.00151(11) 0.36101(9) 0.0270(3) Uani 1 1 d . . . . .
H12A H 0.439908 1.012568 0.310072 0.041 Uiso 1 1 calc R U . . .
H12B H 0.560710 1.008870 0.366772 0.041 Uiso 1 1 calc R U . . .
H12C H 0.483725 1.054995 0.408263 0.041 Uiso 1 1 calc R U . . .
C13 C 0.22648(17) 0.76571(17) 0.47537(11) 0.0483(5) Uani 1 1 d . . . . .
H13A H 0.153614 0.698375 0.450572 0.072 Uiso 1 1 calc R U . . .
H13B H 0.204176 0.825794 0.489257 0.072 Uiso 1 1 calc R U . . .
H13C H 0.282646 0.765000 0.525537 0.072 Uiso 1 1 calc R U . . .
C14 C 0.31541(14) 0.59846(12) 0.23773(10) 0.0322(3) Uani 1 1 d . . . . .
H14A H 0.270581 0.595273 0.182252 0.048 Uiso 1 1 calc R U . . .
H14B H 0.270612 0.534767 0.247985 0.048 Uiso 1 1 calc R U . . .
H14C H 0.395212 0.601057 0.242187 0.048 Uiso 1 1 calc R U . . .
C15 C 0.79187(11) 0.91397(10) 0.21965(8) 0.0181(2) Uani 1 1 d . . . . .
C16 C 0.86665(12) 1.01881(11) 0.27356(8) 0.0217(3) Uani 1 1 d . . . . .
C17 C 0.99161(12) 1.05338(11) 0.29827(8) 0.0247(3) Uani 1 1 d . . . . .
H17 H 1.042932 1.124832 0.334135 0.030 Uiso 1 1 calc R U . . .
C18 C 1.04324(12) 0.98613(12) 0.27183(8) 0.0246(3) Uani 1 1 d . . . . .
C19 C 0.96660(12) 0.88249(11) 0.21860(8) 0.0221(3) Uani 1 1 d . . . . .
H19 H 1.000778 0.835720 0.200367 0.027 Uiso 1 1 calc R U . . .
C20 C 0.84126(12) 0.84484(10) 0.19106(8) 0.0190(2) Uani 1 1 d . . . . .
C21 C 0.81446(14) 1.09363(11) 0.30549(10) 0.0295(3) Uani 1 1 d . . . . .
H21A H 0.779420 1.118688 0.261771 0.044 Uiso 1 1 calc R U . . .
H21B H 0.878747 1.155115 0.352718 0.044 Uiso 1 1 calc R U . . .
H21C H 0.751394 1.055561 0.322679 0.044 Uiso 1 1 calc R U . . .
C22 C 1.17875(13) 1.02612(14) 0.29833(10) 0.0344(3) Uani 1 1 d . . . . .
H22A H 1.204794 1.066846 0.264273 0.052 Uiso 1 1 calc R U . . .
H22B H 1.200830 0.965028 0.291584 0.052 Uiso 1 1 calc R U . . .
H22C H 1.218555 1.072420 0.356332 0.052 Uiso 1 1 calc R U . . .
C23 C 0.75951(13) 0.73351(11) 0.13148(9) 0.0235(3) Uani 1 1 d . . . . .
H23A H 0.703623 0.737050 0.082622 0.035 Uiso 1 1 calc R U . . .
H23B H 0.713301 0.692732 0.157878 0.035 Uiso 1 1 calc R U . . .
H23C H 0.808266 0.698104 0.115064 0.035 Uiso 1 1 calc R U . . .
C24 C 0.67406(12) 0.30746(11) 0.13883(8) 0.0219(3) Uani 1 1 d . . . . .
C25 C 0.59493(13) 0.23378(11) 0.16088(9) 0.0254(3) Uani 1 1 d . . . . .
H25 H 0.600745 0.166910 0.153478 0.031 Uiso 1 1 calc R U . . .
C26 C 0.50844(13) 0.24415(11) 0.19224(9) 0.0238(3) Uani 1 1 d . . . . .
C27 C 0.74735(13) 0.26706(11) 0.09795(9) 0.0274(3) Uani 1 1 d . . . . .
H27A H 0.726144 0.270917 0.042249 0.041 Uiso 1 1 calc R U . . .
H27B H 0.729588 0.192654 0.094738 0.041 Uiso 1 1 calc R U . . .
H27C H 0.833751 0.311473 0.130381 0.041 Uiso 1 1 calc R U . . .
C28 C 0.42537(15) 0.14429(12) 0.19930(11) 0.0324(3) Uani 1 1 d . . . . .
H28A H 0.343189 0.119987 0.158520 0.049 Uiso 1 1 calc R U . . .
H28B H 0.424868 0.160324 0.254784 0.049 Uiso 1 1 calc R U . . .
H28C H 0.454269 0.087892 0.189163 0.049 Uiso 1 1 calc R U . . .
C29 C 0.76199(11) 0.46931(10) 0.11613(8) 0.0187(2) Uani 1 1 d . . . . .
C30 C 0.70903(12) 0.46186(10) 0.03419(8) 0.0198(2) Uani 1 1 d . . . . .
C31 C 0.78277(13) 0.51537(10) -0.00110(8) 0.0224(3) Uani 1 1 d . . . . .
H31 H 0.747713 0.510274 -0.056847 0.027 Uiso 1 1 calc R U . . .
C32 C 0.90637(13) 0.57607(11) 0.04308(9) 0.0233(3) Uani 1 1 d . . . . .
C33 C 0.95526(12) 0.58605(11) 0.12564(9) 0.0232(3) Uani 1 1 d . . . . .
H33 H 1.039084 0.628998 0.156900 0.028 Uiso 1 1 calc R U . . .
C34 C 0.88476(12) 0.53487(11) 0.16371(8) 0.0213(3) Uani 1 1 d . . . . .
C35 C 0.57532(12) 0.39702(11) -0.01515(9) 0.0258(3) Uani 1 1 d . . . . .
H35A H 0.553344 0.406267 -0.069063 0.039 Uiso 1 1 calc R U . . .
H35B H 0.529935 0.421440 0.014354 0.039 Uiso 1 1 calc R U . . .
H35C H 0.555757 0.321199 -0.022832 0.039 Uiso 1 1 calc R U . . .
C36 C 0.98454(14) 0.63195(12) 0.00279(10) 0.0313(3) Uani 1 1 d . . . . .
H36A H 0.940205 0.602967 -0.057153 0.047 Uiso 1 1 calc R U . . .
H36B H 1.058862 0.620219 0.016771 0.047 Uiso 1 1 calc R U . . .
H36C H 1.005195 0.708886 0.022660 0.047 Uiso 1 1 calc R U . . .
C37 C 0.93869(13) 0.54923(13) 0.25380(9) 0.0301(3) Uani 1 1 d . . . . .
H37A H 0.930236 0.479706 0.259727 0.045 Uiso 1 1 calc R U . . .
H37B H 0.896273 0.579272 0.282940 0.045 Uiso 1 1 calc R U . . .
H37C H 1.024608 0.598060 0.277283 0.045 Uiso 1 1 calc R U . . .
C38 C 0.39465(12) 0.33236(10) 0.23686(9) 0.0218(3) Uani 1 1 d . . . . .
C39 C 0.28222(13) 0.30170(11) 0.17366(9) 0.0253(3) Uani 1 1 d . . . . .
C40 C 0.18572(14) 0.30273(12) 0.19529(10) 0.0311(3) Uani 1 1 d . . . . .
H40 H 0.108839 0.281036 0.152917 0.037 Uiso 1 1 calc R U . . .
C41 C 0.19852(15) 0.33448(12) 0.27686(11) 0.0340(3) Uani 1 1 d . . . . .
C42 C 0.31059(16) 0.36448(13) 0.33804(10) 0.0340(3) Uani 1 1 d . . . . .
H42 H 0.320020 0.386092 0.394068 0.041 Uiso 1 1 calc R U . . .
C43 C 0.41020(14) 0.36394(12) 0.31986(9) 0.0279(3) Uani 1 1 d . . . . .
C44 C 0.26642(14) 0.26905(13) 0.08457(9) 0.0325(3) Uani 1 1 d . . . . .
H44A H 0.184053 0.255152 0.049530 0.049 Uiso 1 1 calc R U . . .
H44B H 0.280167 0.204002 0.070217 0.049 Uiso 1 1 calc R U . . .
H44C H 0.324753 0.326776 0.076000 0.049 Uiso 1 1 calc R U . . .
C45 C 0.09318(18) 0.33934(16) 0.29835(15) 0.0512(5) Uani 1 1 d . . . . .
H45A H 0.080574 0.402240 0.290302 0.077 Uiso 1 1 calc R U . . .
H45B H 0.110791 0.344514 0.356047 0.077 Uiso 1 1 calc R U . . .
H45C H 0.019977 0.274419 0.262605 0.077 Uiso 1 1 calc R U . . .
C46 C 0.53060(16) 0.39469(15) 0.38750(10) 0.0388(4) Uani 1 1 d . . . . .
H46A H 0.554449 0.334694 0.379852 0.058 Uiso 1 1 calc R U . . .
H46B H 0.523914 0.412231 0.441057 0.058 Uiso 1 1 calc R U . . .
H46C H 0.591744 0.457146 0.385562 0.058 Uiso 1 1 calc R U . . .
C47 C 0.66604(11) 0.64595(10) 0.30188(7) 0.0169(2) Uani 1 1 d . . . . .
C48 C 0.77178(13) 0.80141(11) 0.42991(8) 0.0233(3) Uani 1 1 d . . . . .
C49 C 0.90101(13) 0.81763(13) 0.43979(10) 0.0341(3) Uani 1 1 d . . . . .
H49A H 0.904444 0.747781 0.424033 0.051 Uiso 1 1 calc R U . . .
H49B H 0.956126 0.858859 0.497384 0.051 Uiso 1 1 calc R U . . .
H49C H 0.925218 0.856630 0.404298 0.051 Uiso 1 1 calc R U . . .
C50 C 0.72994(15) 0.73952(12) 0.48377(9) 0.0325(3) Uani 1 1 d . . . . .
H50A H 0.646465 0.728767 0.475342 0.049 Uiso 1 1 calc R U . . .
H50B H 0.782678 0.780355 0.541865 0.049 Uiso 1 1 calc R U . . .
H50C H 0.733890 0.669834 0.468575 0.049 Uiso 1 1 calc R U . . .
C51 C 0.76681(16) 0.91072(12) 0.45439(9) 0.0336(3) Uani 1 1 d . . . . .
H51A H 0.791827 0.949780 0.419142 0.050 Uiso 1 1 calc R U . . .
H51B H 0.821440 0.951750 0.512103 0.050 Uiso 1 1 calc R U . . .
H51C H 0.683978 0.900581 0.447590 0.050 Uiso 1 1 calc R U . . .
C1_1 C 0.0816(5) 0.5567(4) 0.5628(3) 0.0206(9) Uani 0.5 1 d D . P A -2
C2_1 C -0.0115(5) 0.5790(4) 0.5155(4) 0.0270(12) Uani 0.5 1 d D . P A -2
H2_1 H -0.012628 0.647078 0.534173 0.032 Uiso 0.5 1 calc R U P A -2
C3_1 C -0.1000(6) 0.5041(5) 0.4432(4) 0.0282(12) Uani 0.5 1 d D . P A -2
H3_1 H -0.161659 0.520950 0.412295 0.034 Uiso 0.5 1 calc R U P A -2
C4_1 C -0.1014(5) 0.4043(5) 0.4142(3) 0.0285(11) Uani 0.5 1 d D . P A -2
H4_1 H -0.163106 0.352418 0.363795 0.034 Uiso 0.5 1 calc R U P A -2
C5_1 C -0.0101(6) 0.3817(4) 0.4606(4) 0.0274(11) Uani 0.5 1 d D . P A -2
H5_1 H -0.009819 0.313346 0.441495 0.033 Uiso 0.5 1 calc R U P A -2
C6_1 C 0.0801(6) 0.4567(5) 0.5339(4) 0.0232(11) Uani 0.5 1 d D . P A -2
H6_1 H 0.141441 0.439287 0.564694 0.028 Uiso 0.5 1 calc R U P A -2
C7_1 C 0.1800(3) 0.6397(2) 0.64213(19) 0.0286(6) Uani 0.5 1 d . . P A -2
H7A_1 H 0.226355 0.701551 0.630679 0.043 Uiso 0.5 1 calc R U P A -2
H7B_1 H 0.234040 0.608925 0.667557 0.043 Uiso 0.5 1 calc R U P A -2
H7C_1 H 0.143761 0.662478 0.679812 0.043 Uiso 0.5 1 calc R U P A -2
C1_2 C -0.0528(3) 0.0400(3) 0.0135(2) 0.0215(6) Uani 0.5 1 d D . P B -1
C2_2 C 0.0043(4) 0.0042(3) 0.0721(2) 0.0245(8) Uani 0.5 1 d D . P B -1
H2_2 H -0.006904 0.014547 0.122540 0.029 Uiso 0.5 1 calc R U P B -1
C3_2 C 0.0772(4) -0.0462(3) 0.0584(2) 0.0301(8) Uani 0.5 1 d D . P B -1
H3_2 H 0.115476 -0.070565 0.099229 0.036 Uiso 0.5 1 calc R U P B -1
C4_2 C 0.0945(4) -0.0614(3) -0.0148(2) 0.0283(7) Uani 0.5 1 d D . P B -1
H4_2 H 0.144895 -0.095884 -0.024238 0.034 Uiso 0.5 1 calc R U P B -1
C5_2 C 0.0383(4) -0.0263(3) -0.0741(2) 0.0287(7) Uani 0.5 1 d D . P B -1
H5_2 H 0.050147 -0.036434 -0.124425 0.034 Uiso 0.5 1 calc R U P B -1
C6_2 C -0.0352(4) 0.0238(3) -0.0600(2) 0.0243(8) Uani 0.5 1 d D . P B -1
H6_2 H -0.074258 0.047427 -0.101070 0.029 Uiso 0.5 1 calc R U P B -1
C7_2 C -0.1317(3) 0.0946(3) 0.0298(2) 0.0281(6) Uani 0.5 1 d . . P B -1
H7A_2 H -0.106082 0.163334 0.020617 0.042 Uiso 0.5 1 calc R U P B -1
H7B_2 H -0.124562 0.106990 0.086918 0.042 Uiso 0.5 1 calc R U P B -1
H7C_2 H -0.216045 0.049235 -0.007682 0.042 Uiso 0.5 1 calc R U P B -1


_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 N5 1.8996(10) . ?
Zn1 N1 1.9342(11) . ?
Zn1 N2 1.9464(11) . ?
Zn1 C47 2.5931(12) . ?
Zn2 N3 1.9486(11) . ?
Zn2 N4 1.9539(11) . ?
Zn2 O1 2.0267(9) . ?
Zn2 O2 2.0509(9) . ?
Zn2 C47 2.3963(13) . ?
O1 C47 1.3231(15) . ?
O2 C47 1.2814(15) . ?
N1 C1 1.3310(16) . ?
N1 C6 1.4384(16) . ?
N2 C3 1.3271(16) . ?
N2 C15 1.4351(16) . ?
N3 C24 1.3323(17) . ?
N3 C29 1.4382(16) . ?
N4 C26 1.3265(17) . ?
N4 C38 1.4359(17) . ?
N5 C47 1.3221(16) . ?
N5 C48 1.4762(16) . ?
C1 C2 1.4069(18) . ?
C1 C4 1.5097(18) . ?
C2 C3 1.4024(18) . ?
C3 C5 1.5112(17) . ?
C6 C11 1.3990(19) . ?
C6 C7 1.4031(18) . ?
C7 C8 1.3966(19) . ?
C7 C12 1.5034(19) . ?
C8 C9 1.389(2) . ?
C9 C10 1.387(2) . ?
C9 C13 1.514(2) . ?
C10 C11 1.3962(19) . ?
C11 C14 1.503(2) . ?
C15 C16 1.3992(18) . ?
C15 C20 1.4031(17) . ?
C16 C17 1.3947(19) . ?
C16 C21 1.5125(18) . ?
C17 C18 1.392(2) . ?
C18 C19 1.388(2) . ?
C18 C22 1.5104(19) . ?
C19 C20 1.3923(18) . ?
C20 C23 1.5017(18) . ?
C24 C25 1.4045(19) . ?
C24 C27 1.5137(18) . ?
C25 C26 1.4051(19) . ?
C26 C28 1.5137(19) . ?
C29 C30 1.3992(18) . ?
C29 C34 1.4017(18) . ?
C30 C31 1.3935(19) . ?
C30 C35 1.5074(18) . ?
C31 C32 1.392(2) . ?
C32 C33 1.393(2) . ?
C32 C36 1.5124(19) . ?
C33 C34 1.3932(19) . ?
C34 C37 1.5076(19) . ?
C38 C43 1.401(2) . ?
C38 C39 1.402(2) . ?
C39 C40 1.392(2) . ?
C39 C44 1.507(2) . ?
C40 C41 1.387(2) . ?
C41 C42 1.385(2) . ?
C41 C45 1.513(2) . ?
C42 C43 1.397(2) . ?
C43 C46 1.507(2) . ?
C48 C49 1.531(2) . ?
C48 C51 1.5311(19) . ?
C48 C50 1.531(2) . ?
C1_1 C6_1 1.382(5) . ?
C1_1 C2_1 1.410(6) . ?
C1_1 C7_1 1.506(5) . ?
C2_1 C3_1 1.364(6) . ?
C3_1 C4_1 1.379(6) . ?
C4_1 C5_1 1.389(7) . ?
C5_1 C6_1 1.382(5) . ?
C1_2 C2_2 1.383(5) . ?
C1_2 C6_2 1.391(5) . ?
C1_2 C7_2 1.500(5) . ?
C2_2 C3_2 1.378(5) . ?
C3_2 C4_2 1.385(5) . ?
C4_2 C5_2 1.381(5) . ?
C5_2 C6_2 1.385(5) . ?

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
N5 Zn1 N1 133.05(5) . . ?
N5 Zn1 N2 127.26(5) . . ?
N1 Zn1 N2 98.05(4) . . ?
N5 Zn1 C47 29.38(4) . . ?
N1 Zn1 C47 132.68(4) . . ?
N2 Zn1 C47 123.97(4) . . ?
N3 Zn2 N4 99.69(5) . . ?
N3 Zn2 O1 127.00(4) . . ?
N4 Zn2 O1 125.99(4) . . ?
N3 Zn2 O2 120.39(4) . . ?
N4 Zn2 O2 115.79(4) . . ?
O1 Zn2 O2 65.82(3) . . ?
N3 Zn2 C47 131.48(4) . . ?
N4 Zn2 C47 127.14(4) . . ?
O1 Zn2 C47 33.50(4) . . ?
O2 Zn2 C47 32.32(4) . . ?
C47 O1 Zn2 88.76(7) . . ?
C47 O2 Zn2 88.85(7) . . ?
C1 N1 C6 120.00(10) . . ?
C1 N1 Zn1 120.38(9) . . ?
C6 N1 Zn1 119.51(8) . . ?
C3 N2 C15 121.28(11) . . ?
C3 N2 Zn1 121.13(9) . . ?
C15 N2 Zn1 117.50(8) . . ?
C24 N3 C29 117.32(11) . . ?
C24 N3 Zn2 119.35(9) . . ?
C29 N3 Zn2 123.32(8) . . ?
C26 N4 C38 119.10(11) . . ?
C26 N4 Zn2 119.83(9) . . ?
C38 N4 Zn2 121.03(8) . . ?
C47 N5 C48 122.70(10) . . ?
C47 N5 Zn1 105.80(8) . . ?
C48 N5 Zn1 131.34(9) . . ?
N1 C1 C2 124.31(12) . . ?
N1 C1 C4 119.21(11) . . ?
C2 C1 C4 116.48(11) . . ?
C3 C2 C1 128.87(12) . . ?
N2 C3 C2 123.43(12) . . ?
N2 C3 C5 119.13(12) . . ?
C2 C3 C5 117.44(11) . . ?
C11 C6 C7 120.93(12) . . ?
C11 C6 N1 119.72(12) . . ?
C7 C6 N1 119.22(12) . . ?
C8 C7 C6 118.47(13) . . ?
C8 C7 C12 120.13(13) . . ?
C6 C7 C12 121.40(12) . . ?
C9 C8 C7 121.81(14) . . ?
C10 C9 C8 118.28(13) . . ?
C10 C9 C13 120.66(15) . . ?
C8 C9 C13 121.06(15) . . ?
C9 C10 C11 122.14(14) . . ?
C10 C11 C6 118.31(13) . . ?
C10 C11 C14 120.72(13) . . ?
C6 C11 C14 120.94(12) . . ?
C16 C15 C20 120.84(12) . . ?
C16 C15 N2 119.33(11) . . ?
C20 C15 N2 119.54(11) . . ?
C17 C16 C15 118.58(12) . . ?
C17 C16 C21 120.13(12) . . ?
C15 C16 C21 121.29(12) . . ?
C18 C17 C16 121.85(13) . . ?
C19 C18 C17 118.16(12) . . ?
C19 C18 C22 121.01(13) . . ?
C17 C18 C22 120.80(13) . . ?
C18 C19 C20 122.12(12) . . ?
C19 C20 C15 118.43(12) . . ?
C19 C20 C23 121.46(12) . . ?
C15 C20 C23 120.11(12) . . ?
N3 C24 C25 124.67(12) . . ?
N3 C24 C27 118.76(12) . . ?
C25 C24 C27 116.56(12) . . ?
C24 C25 C26 129.70(12) . . ?
N4 C26 C25 124.32(12) . . ?
N4 C26 C28 118.98(12) . . ?
C25 C26 C28 116.70(12) . . ?
C30 C29 C34 120.99(12) . . ?
C30 C29 N3 119.04(11) . . ?
C34 C29 N3 119.97(11) . . ?
C31 C30 C29 118.53(12) . . ?
C31 C30 C35 120.57(12) . . ?
C29 C30 C35 120.90(12) . . ?
C32 C31 C30 121.79(12) . . ?
C31 C32 C33 118.26(12) . . ?
C31 C32 C36 120.64(13) . . ?
C33 C32 C36 121.09(13) . . ?
C32 C33 C34 121.89(12) . . ?
C33 C34 C29 118.34(12) . . ?
C33 C34 C37 121.07(12) . . ?
C29 C34 C37 120.59(12) . . ?
C43 C38 C39 121.06(13) . . ?
C43 C38 N4 120.05(12) . . ?
C39 C38 N4 118.86(12) . . ?
C40 C39 C38 118.35(14) . . ?
C40 C39 C44 120.83(14) . . ?
C38 C39 C44 120.82(13) . . ?
C41 C40 C39 121.94(15) . . ?
C42 C41 C40 118.49(14) . . ?
C42 C41 C45 120.88(16) . . ?
C40 C41 C45 120.60(17) . . ?
C41 C42 C43 121.99(15) . . ?
C42 C43 C38 118.16(14) . . ?
C42 C43 C46 121.00(14) . . ?
C38 C43 C46 120.83(13) . . ?
O2 C47 N5 127.25(11) . . ?
O2 C47 O1 116.56(11) . . ?
N5 C47 O1 116.19(11) . . ?
O2 C47 Zn2 58.83(6) . . ?
N5 C47 Zn2 173.89(9) . . ?
O1 C47 Zn2 57.73(6) . . ?
O2 C47 Zn1 171.22(9) . . ?
N5 C47 Zn1 44.82(6) . . ?
O1 C47 Zn1 71.50(6) . . ?
Zn2 C47 Zn1 129.16(5) . . ?
N5 C48 C49 110.56(11) . . ?
N5 C48 C51 106.14(11) . . ?
C49 C48 C51 109.28(12) . . ?
N5 C48 C50 110.26(11) . . ?
C49 C48 C50 111.10(12) . . ?
C51 C48 C50 109.37(12) . . ?
C6_1 C1_1 C2_1 118.0(5) . . ?
C6_1 C1_1 C7_1 121.0(4) . . ?
C2_1 C1_1 C7_1 121.0(5) . . ?
C3_1 C2_1 C1_1 121.0(4) . . ?
C2_1 C3_1 C4_1 121.1(4) . . ?
C3_1 C4_1 C5_1 118.3(4) . . ?
C6_1 C5_1 C4_1 121.4(4) . . ?
C5_1 C6_1 C1_1 120.3(4) . . ?
C2_2 C1_2 C6_2 118.4(3) . . ?
C2_2 C1_2 C7_2 120.2(3) . . ?
C6_2 C1_2 C7_2 121.4(3) . . ?
C3_2 C2_2 C1_2 121.1(4) . . ?
C2_2 C3_2 C4_2 119.9(4) . . ?
C5_2 C4_2 C3_2 120.0(4) . . ?
C4_2 C5_2 C6_2 119.7(4) . . ?
C5_2 C6_2 C1_2 120.9(4) . . ?

_refine_diff_density_max         0.325
_refine_diff_density_min         -0.284
_refine_diff_density_rms         0.043

####################################################################### 
# 
# 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_lb_219m

_database_code_depnum_ccdc_archive 'CCDC 2111221'
loop_
_audit_author_name
_audit_author_address
'Christoph Wolper'
;Universitaet Duisburg Essen
Germany
;
_audit_update_record             
;
2021-09-22 deposited with the CCDC.	2021-11-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C49 H74 N4 O3 Zn2'
_chemical_formula_weight         897.86

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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                   19.4204(17)
_cell_length_b                   10.7070(9)
_cell_length_c                   22.939(2)
_cell_angle_alpha                90
_cell_angle_beta                 93.2035(19)
_cell_angle_gamma                90
_cell_volume                     4762.4(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9721
_cell_measurement_theta_min      2.17
_cell_measurement_theta_max      33.21

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.252
_exptl_crystal_F_000             1920
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.389
_exptl_crystal_size_mid          0.307
_exptl_crystal_size_min          0.302
_exptl_absorpt_coefficient_mu    1.050
_shelx_estimated_absorpt_T_min   0.685
_shelx_estimated_absorpt_T_max   0.742
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.65
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_process_details   
; 
 SADABS
 R.H. Blessing, Acta Cryst. (1995) A51 33-38 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'Triumph Goebel mirror'
_diffrn_measurement_device_type  'Bruker D8 KAPPA II (APEX II detector)'
_diffrn_measurement_method       'Data collection strategy APEX 3/QUEEN'
_diffrn_detector_area_resol_mean 512
_diffrn_reflns_number            171922
_diffrn_reflns_av_unetI/netI     0.0195
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         1.050
_diffrn_reflns_theta_max         33.579
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             18623
_reflns_number_gt                15224
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'BRUKER APEX3(v2019.1-0)'
_computing_cell_refinement       'BRUKER APEX3(v2019.1-0)'
_computing_data_reduction        'BRUKER APEX3(v2019.1-0)'
_computing_structure_solution    'BRUKER APEX3(v2019.1-0)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'ORTEP/PLATON (Spek)'
_computing_publication_material  'BRUKER AXS SHELXTL (c) 2008 / Vers. 2008/4'

_refine_special_details          
;
 Treatment of hydrogen atoms:    
 Riding model on idealized geometries 
 with the 1.2 fold isotropic displacement 
 parameters of the equivalent Uij of the 
 corresponding carbon atom.
 The methyl groups are idealized with
 tetrahedral angles in a combined 
 rotating and rigid group refinement
 with the 1.5 fold isotropic displacement
 parameters of the equivalent Uij of the 
 corresponding carbon atom.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0384P)²+2.5365P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   diffmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         18623
_refine_ls_number_parameters     544
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_gt           0.0312
_refine_ls_wR_factor_ref         0.0830
_refine_ls_wR_factor_gt          0.0768
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.26599(2) 0.41750(2) 0.12347(2) 0.01029(3) Uani 1 1 d . . . . .
Zn2 Zn 0.22457(2) 0.42011(2) 0.30657(2) 0.01490(3) Uani 1 1 d . . . . .
O1 O 0.14942(5) 0.64051(9) 0.42901(4) 0.02500(19) Uani 1 1 d . . . . .
O2 O 0.25699(4) 0.25278(7) 0.16628(3) 0.01416(14) Uani 1 1 d . . . . .
O3 O 0.25466(4) 0.43531(7) 0.21226(3) 0.01286(13) Uani 1 1 d . . . . .
N1 N 0.34869(4) 0.45061(8) 0.08221(4) 0.01094(14) Uani 1 1 d . . . . .
N2 N 0.19608(4) 0.48121(8) 0.06706(4) 0.01073(14) Uani 1 1 d . . . . .
N3 N 0.16103(5) 0.51658(9) 0.34770(4) 0.01541(16) Uani 1 1 d . . . . .
N4 N 0.23609(5) 0.26567(8) 0.26599(4) 0.01350(15) Uani 1 1 d . . . . .
C1 C 0.34276(5) 0.47886(9) 0.02530(4) 0.01171(16) Uani 1 1 d . . . . .
C2 C 0.27997(5) 0.49919(10) -0.00650(4) 0.01226(16) Uani 1 1 d . . . . .
H2 H 0.283107 0.506321 -0.047548 0.015 Uiso 1 1 calc R U . . .
C3 C 0.21262(5) 0.51066(9) 0.01350(4) 0.01140(16) Uani 1 1 d . . . . .
C4 C 0.40757(5) 0.49457(11) -0.00753(5) 0.01655(19) Uani 1 1 d . . . . .
H4A H 0.433160 0.415650 -0.006977 0.025 Uiso 1 1 calc R U . . .
H4B H 0.436415 0.559957 0.011138 0.025 Uiso 1 1 calc R U . . .
H4C H 0.395156 0.518286 -0.048019 0.025 Uiso 1 1 calc R U . . .
C5 C 0.15826(6) 0.56447(11) -0.02870(5) 0.01662(19) Uani 1 1 d . . . . .
H5A H 0.176594 0.570748 -0.067539 0.025 Uiso 1 1 calc R U . . .
H5B H 0.145167 0.647734 -0.015453 0.025 Uiso 1 1 calc R U . . .
H5C H 0.117669 0.509950 -0.030567 0.025 Uiso 1 1 calc R U . . .
C6 C 0.41585(5) 0.44467(10) 0.11144(5) 0.01234(17) Uani 1 1 d . . . . .
C7 C 0.44047(6) 0.54962(10) 0.14372(5) 0.01488(18) Uani 1 1 d . . . . .
C8 C 0.50546(6) 0.54081(12) 0.17275(5) 0.0205(2) Uani 1 1 d . . . . .
H8 H 0.523454 0.610598 0.194163 0.025 Uiso 1 1 calc R U . . .
C9 C 0.54424(6) 0.43228(13) 0.17096(6) 0.0236(2) Uani 1 1 d . . . . .
H9 H 0.588507 0.428701 0.190720 0.028 Uiso 1 1 calc R U . . .
C10 C 0.51872(6) 0.32928(12) 0.14054(6) 0.0223(2) Uani 1 1 d . . . . .
H10 H 0.545299 0.254822 0.140259 0.027 Uiso 1 1 calc R U . . .
C11 C 0.45430(5) 0.33321(10) 0.11017(5) 0.01672(19) Uani 1 1 d . . . . .
C12 C 0.39610(6) 0.66639(11) 0.14898(5) 0.0183(2) Uani 1 1 d . . . . .
H12 H 0.348827 0.637892 0.157996 0.022 Uiso 1 1 calc R U . . .
C13 C 0.38872(8) 0.74368(12) 0.09292(6) 0.0270(3) Uani 1 1 d . . . . .
H13A H 0.367757 0.692294 0.061335 0.040 Uiso 1 1 calc R U . . .
H13B H 0.434339 0.771977 0.082269 0.040 Uiso 1 1 calc R U . . .
H13C H 0.359344 0.816315 0.099219 0.040 Uiso 1 1 calc R U . . .
C14 C 0.42157(8) 0.75366(13) 0.19847(6) 0.0265(3) Uani 1 1 d . . . . .
H14A H 0.465258 0.792011 0.188659 0.040 Uiso 1 1 calc R U . . .
H14B H 0.428580 0.705733 0.234716 0.040 Uiso 1 1 calc R U . . .
H14C H 0.387184 0.819097 0.203725 0.040 Uiso 1 1 calc R U . . .
C15 C 0.42718(6) 0.21662(11) 0.07896(7) 0.0242(2) Uani 1 1 d . . . . .
H15 H 0.385840 0.241004 0.053562 0.029 Uiso 1 1 calc R U . . .
C16 C 0.47991(8) 0.15802(15) 0.03979(8) 0.0346(3) Uani 1 1 d . . . . .
H16A H 0.458489 0.088109 0.017977 0.052 Uiso 1 1 calc R U . . .
H16B H 0.519580 0.127591 0.064005 0.052 Uiso 1 1 calc R U . . .
H16C H 0.495350 0.220906 0.012356 0.052 Uiso 1 1 calc R U . . .
C17 C 0.40405(8) 0.12044(13) 0.12321(9) 0.0392(4) Uani 1 1 d . . . . .
H17A H 0.385941 0.046354 0.102477 0.059 Uiso 1 1 calc R U . . .
H17B H 0.367925 0.156801 0.146094 0.059 Uiso 1 1 calc R U . . .
H17C H 0.443467 0.096597 0.149387 0.059 Uiso 1 1 calc R U . . .
C18 C 0.12919(5) 0.51307(10) 0.08661(4) 0.01191(16) Uani 1 1 d . . . . .
C19 C 0.12148(5) 0.62881(10) 0.11484(5) 0.01413(17) Uani 1 1 d . . . . .
C20 C 0.05884(6) 0.65370(11) 0.13971(5) 0.0180(2) Uani 1 1 d . . . . .
H20 H 0.052675 0.730845 0.159197 0.022 Uiso 1 1 calc R U . . .
C21 C 0.00553(6) 0.56721(12) 0.13631(5) 0.0196(2) Uani 1 1 d . . . . .
H21 H -0.036226 0.584328 0.154470 0.024 Uiso 1 1 calc R U . . .
C22 C 0.01311(5) 0.45580(11) 0.10646(5) 0.01739(19) Uani 1 1 d . . . . .
H22 H -0.024132 0.398193 0.103653 0.021 Uiso 1 1 calc R U . . .
C23 C 0.07461(5) 0.42663(10) 0.08039(5) 0.01371(17) Uani 1 1 d . . . . .
C24 C 0.17888(6) 0.72587(10) 0.11862(5) 0.01734(19) Uani 1 1 d . . . . .
H24 H 0.217806 0.693258 0.096246 0.021 Uiso 1 1 calc R U . . .
C25 C 0.15584(7) 0.85039(12) 0.09109(6) 0.0253(2) Uani 1 1 d . . . . .
H25A H 0.194708 0.908895 0.092794 0.038 Uiso 1 1 calc R U . . .
H25B H 0.118071 0.885198 0.112585 0.038 Uiso 1 1 calc R U . . .
H25C H 0.139989 0.836769 0.050276 0.038 Uiso 1 1 calc R U . . .
C26 C 0.20597(7) 0.74518(12) 0.18188(6) 0.0253(2) Uani 1 1 d . . . . .
H26A H 0.244788 0.803771 0.182948 0.038 Uiso 1 1 calc R U . . .
H26B H 0.221389 0.664987 0.198562 0.038 Uiso 1 1 calc R U . . .
H26C H 0.169088 0.779140 0.204673 0.038 Uiso 1 1 calc R U . . .
C27 C 0.08146(5) 0.30559(10) 0.04633(5) 0.01561(18) Uani 1 1 d . . . . .
H27 H 0.118247 0.318372 0.018113 0.019 Uiso 1 1 calc R U . . .
C28 C 0.01489(6) 0.27067(12) 0.01090(6) 0.0222(2) Uani 1 1 d . . . . .
H28A H -0.001012 0.342288 -0.012809 0.033 Uiso 1 1 calc R U . . .
H28B H -0.020684 0.247513 0.037579 0.033 Uiso 1 1 calc R U . . .
H28C H 0.023839 0.199909 -0.014693 0.033 Uiso 1 1 calc R U . . .
C29 C 0.10433(7) 0.19822(12) 0.08672(6) 0.0231(2) Uani 1 1 d . . . . .
H29A H 0.107378 0.121243 0.063896 0.035 Uiso 1 1 calc R U . . .
H29B H 0.070683 0.187047 0.116580 0.035 Uiso 1 1 calc R U . . .
H29C H 0.149595 0.217453 0.105604 0.035 Uiso 1 1 calc R U . . .
C30 C 0.26273(6) 0.56250(10) 0.41027(5) 0.01648(19) Uani 1 1 d . . . . .
C31 C 0.30297(6) 0.57945(10) 0.35591(5) 0.01671(19) Uani 1 1 d . . . . .
C32 C 0.34197(5) 0.47562(11) 0.34774(5) 0.01583(19) Uani 1 1 d . . . . .
C33 C 0.32934(6) 0.38435(11) 0.39462(5) 0.01771(19) Uani 1 1 d . . . . .
C34 C 0.28195(6) 0.43086(11) 0.42964(5) 0.0186(2) Uani 1 1 d . . . . .
C35 C 0.29963(7) 0.69947(12) 0.32247(6) 0.0251(2) Uani 1 1 d . . . . .
H35A H 0.320621 0.687925 0.284981 0.038 Uiso 1 1 calc R U . . .
H35B H 0.324725 0.764442 0.345003 0.038 Uiso 1 1 calc R U . . .
H35C H 0.251352 0.724658 0.315539 0.038 Uiso 1 1 calc R U . . .
C36 C 0.39357(6) 0.45449(14) 0.30249(6) 0.0239(2) Uani 1 1 d . . . . .
H36A H 0.388085 0.369845 0.286648 0.036 Uiso 1 1 calc R U . . .
H36B H 0.440283 0.464336 0.320344 0.036 Uiso 1 1 calc R U . . .
H36C H 0.386049 0.515462 0.270917 0.036 Uiso 1 1 calc R U . . .
C37 C 0.36704(7) 0.26266(12) 0.39997(7) 0.0267(3) Uani 1 1 d . . . . .
H37A H 0.361677 0.217232 0.362905 0.040 Uiso 1 1 calc R U . . .
H37B H 0.348044 0.212615 0.431031 0.040 Uiso 1 1 calc R U . . .
H37C H 0.416096 0.278437 0.409468 0.040 Uiso 1 1 calc R U . . .
C38 C 0.25083(8) 0.37139(16) 0.48118(6) 0.0316(3) Uani 1 1 d . . . . .
H38A H 0.200477 0.378101 0.476873 0.047 Uiso 1 1 calc R U . . .
H38B H 0.267602 0.414082 0.517002 0.047 Uiso 1 1 calc R U . . .
H38C H 0.264071 0.283120 0.483345 0.047 Uiso 1 1 calc R U . . .
C39 C 0.28772(7) 0.65628(14) 0.45765(6) 0.0293(3) Uani 1 1 d . . . . .
H39A H 0.337275 0.644931 0.466531 0.044 Uiso 1 1 calc R U . . .
H39B H 0.262799 0.642111 0.493044 0.044 Uiso 1 1 calc R U . . .
H39C H 0.279019 0.741548 0.443563 0.044 Uiso 1 1 calc R U . . .
C40 C 0.18396(6) 0.57749(10) 0.39638(5) 0.01664(19) Uani 1 1 d . . . . .
C41 C 0.08650(6) 0.52088(11) 0.32896(5) 0.0176(2) Uani 1 1 d . . . . .
C42 C 0.07638(7) 0.44011(14) 0.27405(6) 0.0258(3) Uani 1 1 d . . . . .
H42A H 0.027807 0.442464 0.259984 0.039 Uiso 1 1 calc R U . . .
H42B H 0.089689 0.353787 0.283351 0.039 Uiso 1 1 calc R U . . .
H42C H 0.105147 0.472386 0.243685 0.039 Uiso 1 1 calc R U . . .
C43 C 0.06537(7) 0.65551(13) 0.31357(6) 0.0258(2) Uani 1 1 d . . . . .
H43A H 0.093859 0.686913 0.282819 0.039 Uiso 1 1 calc R U . . .
H43B H 0.072040 0.708320 0.348323 0.039 Uiso 1 1 calc R U . . .
H43C H 0.016712 0.657287 0.299744 0.039 Uiso 1 1 calc R U . . .
C44 C 0.04239(7) 0.46742(13) 0.37618(6) 0.0256(2) Uani 1 1 d . . . . .
H44A H -0.006212 0.467808 0.362161 0.038 Uiso 1 1 calc R U . . .
H44B H 0.048196 0.518647 0.411521 0.038 Uiso 1 1 calc R U . . .
H44C H 0.056913 0.381559 0.385129 0.038 Uiso 1 1 calc R U . . .
C45 C 0.24949(5) 0.31178(9) 0.21413(4) 0.01165(16) Uani 1 1 d . . . . .
C46 C 0.21999(6) 0.13264(10) 0.27509(5) 0.01639(19) Uani 1 1 d . . . . .
C47 C 0.20222(8) 0.12026(13) 0.33906(5) 0.0253(2) Uani 1 1 d . . . . .
H47A H 0.163333 0.175191 0.346565 0.038 Uiso 1 1 calc R U . . .
H47B H 0.242302 0.144124 0.364479 0.038 Uiso 1 1 calc R U . . .
H47C H 0.189656 0.033540 0.347071 0.038 Uiso 1 1 calc R U . . .
C48 C 0.15764(7) 0.09114(11) 0.23608(6) 0.0223(2) Uani 1 1 d . . . . .
H48A H 0.169120 0.095234 0.195063 0.033 Uiso 1 1 calc R U . . .
H48B H 0.118524 0.146444 0.242334 0.033 Uiso 1 1 calc R U . . .
H48C H 0.145357 0.005181 0.245870 0.033 Uiso 1 1 calc R U . . .
C49 C 0.28251(7) 0.05081(12) 0.26358(6) 0.0258(3) Uani 1 1 d . . . . .
H49A H 0.292734 0.056978 0.222322 0.039 Uiso 1 1 calc R U . . .
H49B H 0.272293 -0.036236 0.273081 0.039 Uiso 1 1 calc R U . . .
H49C H 0.322480 0.079357 0.287961 0.039 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N1 1.9418(9) . ?
Zn1 N2 1.9460(9) . ?
Zn1 O2 2.0309(8) . ?
Zn1 O3 2.0697(8) . ?
Zn1 C45 2.4050(10) . ?
Zn2 N3 1.9000(9) . ?
Zn2 N4 1.9169(9) . ?
Zn2 O3 2.2780(8) . ?
Zn2 C45 2.4881(10) . ?
Zn2 C32 2.4906(11) . ?
Zn2 C31 2.5135(11) . ?
O1 C40 1.2336(14) . ?
O2 C45 1.2819(12) . ?
O3 C45 1.3273(12) . ?
N1 C1 1.3387(13) . ?
N1 C6 1.4343(13) . ?
N2 C3 1.3253(13) . ?
N2 C18 1.4388(13) . ?
N3 C40 1.3473(14) . ?
N3 C41 1.4872(14) . ?
N4 C45 1.3270(13) . ?
N4 C46 1.4756(14) . ?
C1 C2 1.4026(14) . ?
C1 C4 1.5118(14) . ?
C2 C3 1.4154(14) . ?
C3 C5 1.5064(15) . ?
C6 C11 1.4089(15) . ?
C6 C7 1.4142(15) . ?
C7 C8 1.3969(16) . ?
C7 C12 1.5270(16) . ?
C8 C9 1.3866(19) . ?
C9 C10 1.3821(19) . ?
C10 C11 1.3981(16) . ?
C11 C15 1.5186(17) . ?
C12 C13 1.5293(18) . ?
C12 C14 1.5311(17) . ?
C15 C17 1.531(2) . ?
C15 C16 1.5338(19) . ?
C18 C23 1.4084(15) . ?
C18 C19 1.4099(15) . ?
C19 C20 1.3979(15) . ?
C19 C24 1.5230(16) . ?
C20 C21 1.3879(17) . ?
C21 C22 1.3873(17) . ?
C22 C23 1.4005(15) . ?
C23 C27 1.5229(15) . ?
C24 C26 1.5299(17) . ?
C24 C25 1.5313(17) . ?
C27 C29 1.5268(16) . ?
C27 C28 1.5344(16) . ?
C30 C34 1.5182(16) . ?
C30 C31 1.5191(16) . ?
C30 C39 1.5382(17) . ?
C30 C40 1.5533(16) . ?
C31 C32 1.3640(16) . ?
C31 C35 1.4961(17) . ?
C32 C33 1.4837(16) . ?
C32 C36 1.4996(16) . ?
C33 C34 1.3501(17) . ?
C33 C37 1.4962(17) . ?
C34 C38 1.4994(18) . ?
C41 C44 1.5293(17) . ?
C41 C42 1.5315(18) . ?
C41 C43 1.5346(18) . ?
C46 C48 1.5308(17) . ?
C46 C47 1.5319(17) . ?
C46 C49 1.5320(18) . ?

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 N2 100.21(4) . . ?
N1 Zn1 O2 119.35(3) . . ?
N2 Zn1 O2 123.38(3) . . ?
N1 Zn1 O3 126.82(3) . . ?
N2 Zn1 O3 120.89(3) . . ?
O2 Zn1 O3 65.63(3) . . ?
N1 Zn1 C45 131.40(4) . . ?
N2 Zn1 C45 128.19(3) . . ?
O2 Zn1 C45 32.21(3) . . ?
O3 Zn1 C45 33.46(3) . . ?
N3 Zn2 N4 143.79(4) . . ?
N3 Zn2 O3 129.86(4) . . ?
N4 Zn2 O3 63.73(3) . . ?
N3 Zn2 C45 147.06(4) . . ?
N4 Zn2 C45 31.83(3) . . ?
O3 Zn2 C45 31.95(3) . . ?
N3 Zn2 C32 106.75(4) . . ?
N4 Zn2 C32 105.12(4) . . ?
O3 Zn2 C32 93.73(3) . . ?
C45 Zn2 C32 102.53(3) . . ?
N3 Zn2 C31 78.54(4) . . ?
N4 Zn2 C31 136.05(4) . . ?
O3 Zn2 C31 101.42(3) . . ?
C45 Zn2 C31 123.95(4) . . ?
C32 Zn2 C31 31.63(4) . . ?
C45 O2 Zn1 90.17(6) . . ?
C45 O3 Zn1 87.27(6) . . ?
C45 O3 Zn2 82.77(6) . . ?
Zn1 O3 Zn2 167.17(4) . . ?
C1 N1 C6 119.49(8) . . ?
C1 N1 Zn1 119.22(7) . . ?
C6 N1 Zn1 121.28(7) . . ?
C3 N2 C18 120.16(8) . . ?
C3 N2 Zn1 120.24(7) . . ?
C18 N2 Zn1 118.97(7) . . ?
C40 N3 C41 119.73(9) . . ?
C40 N3 Zn2 118.75(8) . . ?
C41 N3 Zn2 121.45(7) . . ?
C45 N4 C46 122.66(9) . . ?
C45 N4 Zn2 98.53(7) . . ?
C46 N4 Zn2 137.10(7) . . ?
N1 C1 C2 124.55(9) . . ?
N1 C1 C4 118.83(9) . . ?
C2 C1 C4 116.58(9) . . ?
C1 C2 C3 129.58(9) . . ?
N2 C3 C2 123.79(9) . . ?
N2 C3 C5 119.30(9) . . ?
C2 C3 C5 116.87(9) . . ?
C11 C6 C7 121.32(10) . . ?
C11 C6 N1 119.80(9) . . ?
C7 C6 N1 118.79(9) . . ?
C8 C7 C6 117.77(10) . . ?
C8 C7 C12 121.10(10) . . ?
C6 C7 C12 121.07(9) . . ?
C9 C8 C7 121.35(11) . . ?
C10 C9 C8 120.24(11) . . ?
C9 C10 C11 120.88(11) . . ?
C10 C11 C6 118.40(11) . . ?
C10 C11 C15 119.16(10) . . ?
C6 C11 C15 122.40(10) . . ?
C7 C12 C13 113.80(10) . . ?
C7 C12 C14 113.44(10) . . ?
C13 C12 C14 107.73(10) . . ?
C11 C15 C17 110.32(13) . . ?
C11 C15 C16 112.78(11) . . ?
C17 C15 C16 110.09(11) . . ?
C23 C18 C19 121.70(9) . . ?
C23 C18 N2 120.01(9) . . ?
C19 C18 N2 118.19(9) . . ?
C20 C19 C18 118.17(10) . . ?
C20 C19 C24 119.84(10) . . ?
C18 C19 C24 121.99(9) . . ?
C21 C20 C19 120.88(11) . . ?
C22 C21 C20 120.13(10) . . ?
C21 C22 C23 121.27(11) . . ?
C22 C23 C18 117.72(10) . . ?
C22 C23 C27 120.65(10) . . ?
C18 C23 C27 121.63(9) . . ?
C19 C24 C26 110.98(10) . . ?
C19 C24 C25 111.99(10) . . ?
C26 C24 C25 110.53(10) . . ?
C23 C27 C29 111.12(10) . . ?
C23 C27 C28 112.58(9) . . ?
C29 C27 C28 110.23(9) . . ?
C34 C30 C31 102.81(9) . . ?
C34 C30 C39 109.67(10) . . ?
C31 C30 C39 110.21(10) . . ?
C34 C30 C40 112.29(9) . . ?
C31 C30 C40 111.42(9) . . ?
C39 C30 C40 110.23(9) . . ?
C32 C31 C35 129.65(11) . . ?
C32 C31 C30 109.30(10) . . ?
C35 C31 C30 120.92(10) . . ?
C32 C31 Zn2 73.26(7) . . ?
C35 C31 Zn2 110.14(8) . . ?
C30 C31 Zn2 87.83(6) . . ?
C31 C32 C33 108.76(10) . . ?
C31 C32 C36 128.01(11) . . ?
C33 C32 C36 123.11(10) . . ?
C31 C32 Zn2 75.11(6) . . ?
C33 C32 Zn2 86.14(7) . . ?
C36 C32 Zn2 109.54(8) . . ?
C34 C33 C32 109.52(10) . . ?
C34 C33 C37 128.26(11) . . ?
C32 C33 C37 122.21(11) . . ?
C33 C34 C38 129.10(12) . . ?
C33 C34 C30 109.45(10) . . ?
C38 C34 C30 121.44(11) . . ?
O1 C40 N3 127.01(11) . . ?
O1 C40 C30 119.65(10) . . ?
N3 C40 C30 113.34(9) . . ?
N3 C41 C44 111.00(10) . . ?
N3 C41 C42 107.36(9) . . ?
C44 C41 C42 108.66(11) . . ?
N3 C41 C43 109.81(10) . . ?
C44 C41 C43 111.18(10) . . ?
C42 C41 C43 108.71(11) . . ?
O2 C45 N4 128.43(10) . . ?
O2 C45 O3 116.81(9) . . ?
N4 C45 O3 114.75(9) . . ?
O2 C45 Zn1 57.62(5) . . ?
N4 C45 Zn1 173.01(8) . . ?
O3 C45 Zn1 59.27(5) . . ?
O2 C45 Zn2 175.13(8) . . ?
N4 C45 Zn2 49.63(5) . . ?
O3 C45 Zn2 65.27(5) . . ?
Zn1 C45 Zn2 124.00(4) . . ?
N4 C46 C48 111.37(9) . . ?
N4 C46 C47 106.26(9) . . ?
C48 C46 C47 108.76(10) . . ?
N4 C46 C49 110.57(10) . . ?
C48 C46 C49 109.99(10) . . ?
C47 C46 C49 109.80(10) . . ?

_refine_diff_density_max         1.591
_refine_diff_density_min         -0.739
_refine_diff_density_rms         0.066

