# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_comp2
_database_code_depnum_ccdc_archive 'CCDC 1850465'
_audit_update_record             
;
2018-06-19 deposited with the CCDC.
2018-10-08 downloaded from the CCDC.
;
_audit_creation_date             2018-06-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C56 H56 N8 O2 Zn2'
_chemical_formula_sum            'C56 H56 N8 O2 Zn2'
_chemical_formula_weight         1003.82
_chemical_absolute_configuration unk
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0150 0.0070 '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 0.0250 0.0140 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0410 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -2.8020 0.5460 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   10.1814(3)
_cell_length_b                   13.3856(4)
_cell_length_c                   37.3018(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5083.6(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9013
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      60.65
_cell_measurement_theta_min      3.05
_shelx_estimated_absorpt_T_max   0.945
_shelx_estimated_absorpt_T_min   0.854
_exptl_absorpt_coefficient_mu    0.956
_exptl_absorpt_correction_T_max  0.7519
_exptl_absorpt_correction_T_min  0.6672
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/2 (Bruker,2014/2) was used for absorption correction. wR2(int) was 0.1115 before and 0.0677 after correction. The Ratio of minimum to maximum transmission is 0.8874. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2096
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0487
_diffrn_reflns_av_unetI/netI     0.0226
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            114196
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         60.742
_diffrn_reflns_theta_min         2.061
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 10.24
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Bruker Venture Metaljet'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   'Metal Jet'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.794
_reflns_Friedel_fraction_full    0.968
_reflns_Friedel_fraction_max     0.962
_reflns_number_gt                10840
_reflns_number_total             11290
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       
'APEX 2 (2013) Bruker AXS Inc., Madison, WI 53719-1173.'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.338
_refine_diff_density_min         -0.391
_refine_diff_density_rms         0.058
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.050(16)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     626
_refine_ls_number_reflns         11290
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0326
_refine_ls_R_factor_gt           0.0301
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0503P)²+0.9667P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0750
_refine_ls_wR_factor_ref         0.0765
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.950(16)
 0.050(16)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Ternary CH refined with riding coordinates:
 C7(H7), C15(H15), C29(H29), C37(H37)
3.b Secondary CH2 refined with riding coordinates:
 C45(H45A,H45B), C51(H51A,H51B)
3.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12), C13(H13), C17(H17),
 C18(H18), C19(H19), C20(H20), C21(H21), C23(H23), C25(H25), C26(H26), C28(H28),
  C31(H31), C32(H32), C33(H33), C34(H34), C35(H35), C39(H39), C40(H40),
 C41(H41), C42(H42), C43(H43), C47(H47), C48(H48), C49(H49), C50(H50), C53(H53),
  C54(H54), C55(H55), C56(H56)
3.d Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C22(H22A,H22B,H22C), C36(H36A,H36B,H36C), C44(H44A,H44B,
 H44C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.26898(3) 0.52789(2) 0.60399(2) 0.01430(8) Uani 1 1 d . . . . .
Zn2 Zn 0.38870(3) 0.57536(2) 0.67876(2) 0.01405(8) Uani 1 1 d . . . . .
O1 O 0.44893(16) 0.54234(11) 0.62955(4) 0.0148(3) Uani 1 1 d . . . . .
O2 O 0.20949(17) 0.56598(13) 0.65296(4) 0.0208(3) Uani 1 1 d . . . . .
N1 N 0.2421(2) 0.37570(14) 0.59003(5) 0.0166(4) Uani 1 1 d . . . . .
N2 N 0.0903(2) 0.53716(14) 0.57692(5) 0.0165(4) Uani 1 1 d . . . . .
N3 N -0.0993(2) 0.76423(14) 0.57887(5) 0.0181(4) Uani 1 1 d . . . . .
N4 N 0.4051(2) 0.71879(13) 0.70175(5) 0.0151(4) Uani 1 1 d . . . . .
N5 N 0.56757(19) 0.55671(13) 0.70540(5) 0.0140(4) Uani 1 1 d . . . . .
N6 N 0.7508(2) 0.32597(14) 0.69904(5) 0.0188(4) Uani 1 1 d . . . . .
N7 N 0.3753(2) 0.61630(14) 0.56729(5) 0.0160(4) Uani 1 1 d . . . . .
N8 N 0.2790(2) 0.48734(14) 0.71497(5) 0.0184(4) Uani 1 1 d . . . . .
C1 C 0.1427(2) 0.36482(16) 0.56887(6) 0.0177(5) Uani 1 1 d . . . . .
H1 H 0.1227 0.3010 0.5592 0.021 Uiso 1 1 calc R . . . .
C2 C 0.0629(2) 0.44919(16) 0.56005(6) 0.0167(4) Uani 1 1 d . . . . .
C3 C -0.0517(2) 0.45810(18) 0.53941(6) 0.0194(5) Uani 1 1 d . . . . .
H3 H -0.094(3) 0.407(2) 0.5262(8) 0.025(7) Uiso 1 1 d . . . . .
C4 C -0.0961(3) 0.55572(18) 0.54419(6) 0.0199(5) Uani 1 1 d . . . . .
H4 H -0.173(3) 0.586(2) 0.5335(8) 0.027(8) Uiso 1 1 d . . . . .
C5 C -0.0060(2) 0.60161(17) 0.56777(6) 0.0169(4) Uani 1 1 d . . . . .
C6 C -0.0069(2) 0.70133(17) 0.58332(6) 0.0178(5) Uani 1 1 d . . . . .
H6 H 0.0658 0.7207 0.5977 0.021 Uiso 1 1 calc R . . . .
C7 C -0.0816(3) 0.86332(18) 0.59522(6) 0.0212(5) Uani 1 1 d . . . . .
H7 H -0.0002 0.8621 0.6102 0.025 Uiso 1 1 calc R . . . .
C8 C -0.0611(3) 0.93657(17) 0.56441(6) 0.0204(5) Uani 1 1 d . . . . .
C9 C -0.1648(3) 0.98231(19) 0.54683(7) 0.0260(5) Uani 1 1 d . . . . .
H9 H -0.2521 0.9724 0.5551 0.031 Uiso 1 1 calc R . . . .
C10 C -0.1415(3) 1.0429(2) 0.51707(7) 0.0338(7) Uani 1 1 d . . . . .
H10 H -0.2132 1.0737 0.5051 0.041 Uiso 1 1 calc R . . . .
C11 C -0.0156(4) 1.0586(2) 0.50492(8) 0.0389(8) Uani 1 1 d . . . . .
H11 H -0.0003 1.1001 0.4847 0.047 Uiso 1 1 calc R . . . .
C12 C 0.0880(3) 1.0137(2) 0.52224(8) 0.0386(7) Uani 1 1 d . . . . .
H12 H 0.1752 1.0247 0.5140 0.046 Uiso 1 1 calc R . . . .
C13 C 0.0656(3) 0.9522(2) 0.55183(7) 0.0285(6) Uani 1 1 d . . . . .
H13 H 0.1376 0.9208 0.5635 0.034 Uiso 1 1 calc R . . . .
C14 C -0.1981(3) 0.8869(2) 0.61935(7) 0.0340(7) Uani 1 1 d . . . . .
H14A H -0.2795 0.8825 0.6054 0.051 Uiso 1 1 calc GR . . . .
H14B H -0.1887 0.9546 0.6290 0.051 Uiso 1 1 calc GR . . . .
H14C H -0.2010 0.8388 0.6391 0.051 Uiso 1 1 calc GR . . . .
C15 C 0.3141(2) 0.28548(16) 0.60170(6) 0.0183(5) Uani 1 1 d . . . . .
H15 H 0.2596 0.2258 0.5954 0.022 Uiso 1 1 calc R . . . .
C16 C 0.4429(2) 0.27686(16) 0.58214(6) 0.0169(4) Uani 1 1 d . . . . .
C17 C 0.4591(3) 0.20395(17) 0.55575(6) 0.0217(5) Uani 1 1 d . . . . .
H17 H 0.3884 0.1603 0.5502 0.026 Uiso 1 1 calc R . . . .
C18 C 0.5774(3) 0.19445(19) 0.53752(7) 0.0273(6) Uani 1 1 d . . . . .
H18 H 0.5874 0.1439 0.5199 0.033 Uiso 1 1 calc R . . . .
C19 C 0.6810(3) 0.25865(19) 0.54505(7) 0.0255(5) Uani 1 1 d . . . . .
H19 H 0.7621 0.2520 0.5327 0.031 Uiso 1 1 calc R . . . .
C20 C 0.6649(3) 0.33289(18) 0.57086(6) 0.0214(5) Uani 1 1 d . . . . .
H20 H 0.7348 0.3778 0.5758 0.026 Uiso 1 1 calc R . . . .
C21 C 0.5471(3) 0.34161(16) 0.58935(6) 0.0177(5) Uani 1 1 d . . . . .
H21 H 0.5373 0.3921 0.6071 0.021 Uiso 1 1 calc R . . . .
C22 C 0.3285(3) 0.28870(18) 0.64251(6) 0.0229(5) Uani 1 1 d . . . . .
H22A H 0.3794 0.3478 0.6494 0.034 Uiso 1 1 calc GR . . . .
H22B H 0.3740 0.2284 0.6507 0.034 Uiso 1 1 calc GR . . . .
H22C H 0.2413 0.2920 0.6536 0.034 Uiso 1 1 calc GR . . . .
C23 C 0.5007(2) 0.72027(16) 0.72442(6) 0.0167(4) Uani 1 1 d . . . . .
H23 H 0.5135 0.7773 0.7392 0.020 Uiso 1 1 calc R . . . .
C24 C 0.5879(2) 0.63661(16) 0.72752(6) 0.0164(4) Uani 1 1 d . . . . .
C25 C 0.6984(3) 0.62107(18) 0.74904(6) 0.0217(5) Uani 1 1 d . . . . .
H25 H 0.7332 0.6656 0.7665 0.026 Uiso 1 1 calc R . . . .
C26 C 0.7473(2) 0.52747(17) 0.73989(6) 0.0198(5) Uani 1 1 d . . . . .
H26 H 0.8218 0.4952 0.7499 0.024 Uiso 1 1 calc R . . . .
C27 C 0.6644(2) 0.48995(16) 0.71278(6) 0.0156(4) Uani 1 1 d . . . . .
C28 C 0.6695(3) 0.39630(17) 0.69293(6) 0.0172(4) Uani 1 1 d . . . . .
H28 H 0.6078 0.3870 0.6741 0.021 Uiso 1 1 calc R . . . .
C29 C 0.7331(3) 0.23608(16) 0.67643(6) 0.0192(5) Uani 1 1 d . . . . .
H29 H 0.6822 0.2554 0.6546 0.023 Uiso 1 1 calc R . . . .
C30 C 0.8638(2) 0.19205(16) 0.66460(6) 0.0177(5) Uani 1 1 d . . . . .
C31 C 0.9508(3) 0.14887(19) 0.68877(6) 0.0261(5) Uani 1 1 d . . . . .
H31 H 0.9340 0.1533 0.7138 0.031 Uiso 1 1 calc R . . . .
C32 C 1.0622(3) 0.0992(2) 0.67665(7) 0.0291(6) Uani 1 1 d . . . . .
H32 H 1.1205 0.0693 0.6934 0.035 Uiso 1 1 calc R . . . .
C33 C 1.0884(3) 0.09312(18) 0.64021(7) 0.0267(6) Uani 1 1 d . . . . .
H33 H 1.1641 0.0585 0.6320 0.032 Uiso 1 1 calc R . . . .
C34 C 1.0044(3) 0.13738(18) 0.61611(7) 0.0245(5) Uani 1 1 d . . . . .
H34 H 1.0230 0.1344 0.5912 0.029 Uiso 1 1 calc R . . . .
C35 C 0.8922(3) 0.18648(17) 0.62815(6) 0.0206(5) Uani 1 1 d . . . . .
H35 H 0.8344 0.2165 0.6113 0.025 Uiso 1 1 calc R . . . .
C36 C 0.6533(3) 0.15930(19) 0.69750(7) 0.0284(6) Uani 1 1 d . . . . .
H36A H 0.6920 0.1505 0.7213 0.043 Uiso 1 1 calc GR . . . .
H36B H 0.6541 0.0953 0.6847 0.043 Uiso 1 1 calc GR . . . .
H36C H 0.5626 0.1828 0.6999 0.043 Uiso 1 1 calc GR . . . .
C37 C 0.3240(2) 0.80985(17) 0.69821(6) 0.0185(5) Uani 1 1 d . . . . .
H37 H 0.3453 0.8557 0.7186 0.022 Uiso 1 1 calc R . . . .
C38 C 0.3600(2) 0.86197(16) 0.66326(6) 0.0172(4) Uani 1 1 d . . . . .
C39 C 0.4190(3) 0.95594(17) 0.66361(7) 0.0226(5) Uani 1 1 d . . . . .
H39 H 0.4354 0.9884 0.6858 0.027 Uiso 1 1 calc R . . . .
C40 C 0.4543(3) 1.00267(18) 0.63157(7) 0.0268(6) Uani 1 1 d . . . . .
H40 H 0.4945 1.0667 0.6320 0.032 Uiso 1 1 calc R . . . .
C41 C 0.4307(3) 0.95580(18) 0.59913(7) 0.0265(6) Uani 1 1 d . . . . .
H41 H 0.4550 0.9875 0.5773 0.032 Uiso 1 1 calc R . . . .
C42 C 0.3717(3) 0.86268(18) 0.59849(6) 0.0246(5) Uani 1 1 d . . . . .
H42 H 0.3551 0.8307 0.5762 0.030 Uiso 1 1 calc R . . . .
C43 C 0.3366(3) 0.81562(17) 0.63037(6) 0.0202(5) Uani 1 1 d . . . . .
H43 H 0.2965 0.7516 0.6297 0.024 Uiso 1 1 calc R . . . .
C44 C 0.1790(3) 0.7835(2) 0.70019(7) 0.0251(5) Uani 1 1 d . . . . .
H44A H 0.1583 0.7336 0.6818 0.038 Uiso 1 1 calc GR . . . .
H44B H 0.1264 0.8437 0.6961 0.038 Uiso 1 1 calc GR . . . .
H44C H 0.1589 0.7562 0.7239 0.038 Uiso 1 1 calc GR . . . .
C45 C 0.5459(2) 0.59746(16) 0.61217(6) 0.0167(4) Uani 1 1 d . . . . .
H45A H 0.6238 0.5545 0.6083 0.020 Uiso 1 1 calc R . . . .
H45B H 0.5729 0.6539 0.6277 0.020 Uiso 1 1 calc R . . . .
C46 C 0.4992(2) 0.63784(16) 0.57641(6) 0.0160(4) Uani 1 1 d . . . . .
C47 C 0.5800(3) 0.69590(18) 0.55461(6) 0.0206(5) Uani 1 1 d . . . . .
H47 H 0.6675 0.7109 0.5617 0.025 Uiso 1 1 calc R . . . .
C48 C 0.5304(3) 0.73139(19) 0.52240(6) 0.0239(5) Uani 1 1 d . . . . .
H48 H 0.5839 0.7706 0.5070 0.029 Uiso 1 1 calc R . . . .
C49 C 0.4016(3) 0.70917(18) 0.51284(6) 0.0228(5) Uani 1 1 d . . . . .
H49 H 0.3653 0.7334 0.4910 0.027 Uiso 1 1 calc R . . . .
C50 C 0.3283(3) 0.65123(17) 0.53575(6) 0.0197(5) Uani 1 1 d . . . . .
H50 H 0.2407 0.6350 0.5291 0.024 Uiso 1 1 calc R . . . .
C51 C 0.1091(3) 0.5140(2) 0.67037(7) 0.0270(5) Uani 1 1 d . . . . .
H51A H 0.0744 0.4618 0.6541 0.032 Uiso 1 1 calc R . . . .
H51B H 0.0366 0.5607 0.6759 0.032 Uiso 1 1 calc R . . . .
C52 C 0.1559(2) 0.46552(18) 0.70480(7) 0.0223(5) Uani 1 1 d . . . . .
C53 C 0.0765(3) 0.4023(2) 0.72507(8) 0.0302(6) Uani 1 1 d . . . . .
H53 H -0.0092 0.3853 0.7171 0.036 Uiso 1 1 calc R . . . .
C54 C 0.1247(3) 0.3646(2) 0.75712(8) 0.0349(7) Uani 1 1 d . . . . .
H54 H 0.0724 0.3210 0.7713 0.042 Uiso 1 1 calc R . . . .
C55 C 0.2496(3) 0.3908(2) 0.76832(8) 0.0313(6) Uani 1 1 d . . . . .
H55 H 0.2833 0.3679 0.7906 0.038 Uiso 1 1 calc R . . . .
C56 C 0.3237(3) 0.45104(17) 0.74633(6) 0.0224(5) Uani 1 1 d . . . . .
H56 H 0.4104 0.4678 0.7536 0.027 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 Zn2 3.1091(4) . ?
Zn1 O1 2.0744(16) . ?
Zn1 O2 1.9908(16) . ?
Zn1 N1 2.1205(19) . ?
Zn1 N2 2.084(2) . ?
Zn1 N7 2.1084(19) . ?
Zn2 O1 1.9850(15) . ?
Zn2 O2 2.0666(17) . ?
Zn2 N4 2.1095(18) . ?
Zn2 N5 2.0896(19) . ?
Zn2 N8 2.112(2) . ?
O1 C45 1.393(3) . ?
O2 C51 1.396(3) . ?
N1 C1 1.292(3) . ?
N1 C15 1.478(3) . ?
N2 C2 1.364(3) . ?
N2 C5 1.350(3) . ?
N3 C6 1.273(3) . ?
N3 C7 1.471(3) . ?
N4 C23 1.290(3) . ?
N4 C37 1.478(3) . ?
N5 C24 1.367(3) . ?
N5 C27 1.359(3) . ?
N6 C28 1.275(3) . ?
N6 C29 1.480(3) . ?
N7 C46 1.338(3) . ?
N7 C50 1.354(3) . ?
N8 C52 1.341(3) . ?
N8 C56 1.346(3) . ?
C1 H1 0.9500 . ?
C1 C2 1.430(3) . ?
C2 C3 1.402(3) . ?
C3 H3 0.94(3) . ?
C3 C4 1.394(3) . ?
C4 H4 0.96(3) . ?
C4 C5 1.411(3) . ?
C5 C6 1.455(3) . ?
C6 H6 0.9500 . ?
C7 H7 1.0000 . ?
C7 C8 1.525(3) . ?
C7 C14 1.522(4) . ?
C8 C9 1.385(4) . ?
C8 C13 1.389(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.395(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.376(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.374(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.396(4) . ?
C13 H13 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15 1.0000 . ?
C15 C16 1.505(4) . ?
C15 C22 1.530(3) . ?
C16 C17 1.396(3) . ?
C16 C21 1.396(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.388(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.389(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.393(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.388(4) . ?
C21 H21 0.9500 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23 0.9500 . ?
C23 C24 1.434(3) . ?
C24 C25 1.398(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.391(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.409(3) . ?
C27 C28 1.457(3) . ?
C28 H28 0.9500 . ?
C29 H29 1.0000 . ?
C29 C30 1.520(3) . ?
C29 C36 1.528(4) . ?
C30 C31 1.390(3) . ?
C30 C35 1.392(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.390(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.388(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.375(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.392(4) . ?
C35 H35 0.9500 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37 1.0000 . ?
C37 C38 1.523(3) . ?
C37 C44 1.519(4) . ?
C38 C39 1.394(3) . ?
C38 C43 1.395(3) . ?
C39 H39 0.9500 . ?
C39 C40 1.396(4) . ?
C40 H40 0.9500 . ?
C40 C41 1.384(4) . ?
C41 H41 0.9500 . ?
C41 C42 1.384(4) . ?
C42 H42 0.9500 . ?
C42 C43 1.393(3) . ?
C43 H43 0.9500 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.516(3) . ?
C46 C47 1.394(3) . ?
C47 H47 0.9500 . ?
C47 C48 1.387(3) . ?
C48 H48 0.9500 . ?
C48 C49 1.391(4) . ?
C49 H49 0.9500 . ?
C49 C50 1.374(3) . ?
C50 H50 0.9500 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.516(4) . ?
C52 C53 1.393(4) . ?
C53 H53 0.9500 . ?
C53 C54 1.388(4) . ?
C54 H54 0.9500 . ?
C54 C55 1.384(5) . ?
C55 H55 0.9500 . ?
C55 C56 1.376(4) . ?
C56 H56 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 Zn2 38.96(4) . . ?
O1 Zn1 N1 108.44(7) . . ?
O1 Zn1 N2 171.10(7) . . ?
O1 Zn1 N7 78.04(7) . . ?
O2 Zn1 Zn2 40.88(5) . . ?
O2 Zn1 O1 79.82(6) . . ?
O2 Zn1 N1 115.61(7) . . ?
O2 Zn1 N2 99.43(7) . . ?
O2 Zn1 N7 127.46(7) . . ?
N1 Zn1 Zn2 117.85(5) . . ?
N2 Zn1 Zn2 139.88(5) . . ?
N2 Zn1 N1 79.96(8) . . ?
N2 Zn1 N7 95.73(8) . . ?
N7 Zn1 Zn2 105.45(5) . . ?
N7 Zn1 N1 116.48(7) . . ?
O1 Zn2 Zn1 41.08(5) . . ?
O1 Zn2 O2 80.14(7) . . ?
O1 Zn2 N4 123.65(7) . . ?
O1 Zn2 N5 98.28(7) . . ?
O1 Zn2 N8 129.10(7) . . ?
O2 Zn2 Zn1 39.09(4) . . ?
O2 Zn2 N4 108.33(8) . . ?
O2 Zn2 N5 169.62(7) . . ?
O2 Zn2 N8 78.28(8) . . ?
N4 Zn2 Zn1 125.57(5) . . ?
N4 Zn2 N8 106.82(7) . . ?
N5 Zn2 Zn1 138.06(5) . . ?
N5 Zn2 N4 81.16(7) . . ?
N5 Zn2 N8 95.17(8) . . ?
N8 Zn2 Zn1 104.62(6) . . ?
Zn2 O1 Zn1 99.95(7) . . ?
C45 O1 Zn1 117.51(12) . . ?
C45 O1 Zn2 122.10(13) . . ?
Zn1 O2 Zn2 100.03(8) . . ?
C51 O2 Zn1 121.45(14) . . ?
C51 O2 Zn2 117.38(15) . . ?
C1 N1 Zn1 111.06(15) . . ?
C1 N1 C15 118.44(19) . . ?
C15 N1 Zn1 130.45(15) . . ?
C2 N2 Zn1 110.55(15) . . ?
C5 N2 Zn1 142.62(16) . . ?
C5 N2 C2 106.62(19) . . ?
C6 N3 C7 116.9(2) . . ?
C23 N4 Zn2 109.90(15) . . ?
C23 N4 C37 117.88(18) . . ?
C37 N4 Zn2 132.06(15) . . ?
C24 N5 Zn2 109.00(15) . . ?
C27 N5 Zn2 143.83(15) . . ?
C27 N5 C24 106.41(18) . . ?
C28 N6 C29 114.8(2) . . ?
C46 N7 Zn1 116.10(14) . . ?
C46 N7 C50 118.7(2) . . ?
C50 N7 Zn1 125.23(17) . . ?
C52 N8 Zn2 115.75(16) . . ?
C52 N8 C56 118.9(2) . . ?
C56 N8 Zn2 125.31(18) . . ?
N1 C1 H1 120.1 . . ?
N1 C1 C2 119.8(2) . . ?
C2 C1 H1 120.1 . . ?
N2 C2 C1 117.3(2) . . ?
N2 C2 C3 110.5(2) . . ?
C3 C2 C1 131.8(2) . . ?
C2 C3 H3 127.4(19) . . ?
C4 C3 C2 106.2(2) . . ?
C4 C3 H3 126.3(19) . . ?
C3 C4 H4 127.0(19) . . ?
C3 C4 C5 106.1(2) . . ?
C5 C4 H4 126.9(19) . . ?
N2 C5 C4 110.6(2) . . ?
N2 C5 C6 119.3(2) . . ?
C4 C5 C6 130.0(2) . . ?
N3 C6 C5 124.0(2) . . ?
N3 C6 H6 118.0 . . ?
C5 C6 H6 118.0 . . ?
N3 C7 H7 108.6 . . ?
N3 C7 C8 106.51(17) . . ?
N3 C7 C14 109.7(2) . . ?
C8 C7 H7 108.6 . . ?
C14 C7 H7 108.6 . . ?
C14 C7 C8 114.8(2) . . ?
C9 C8 C7 122.5(2) . . ?
C9 C8 C13 118.8(2) . . ?
C13 C8 C7 118.6(2) . . ?
C8 C9 H9 119.9 . . ?
C8 C9 C10 120.2(3) . . ?
C10 C9 H9 119.9 . . ?
C9 C10 H10 119.7 . . ?
C11 C10 C9 120.6(3) . . ?
C11 C10 H10 119.7 . . ?
C10 C11 H11 120.2 . . ?
C12 C11 C10 119.6(3) . . ?
C12 C11 H11 120.2 . . ?
C11 C12 H12 119.9 . . ?
C11 C12 C13 120.3(3) . . ?
C13 C12 H12 119.9 . . ?
C8 C13 C12 120.5(3) . . ?
C8 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C7 C14 H14A 109.5 . . ?
C7 C14 H14B 109.5 . . ?
C7 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N1 C15 H15 108.0 . . ?
N1 C15 C16 110.59(18) . . ?
N1 C15 C22 108.52(18) . . ?
C16 C15 H15 108.0 . . ?
C16 C15 C22 113.6(2) . . ?
C22 C15 H15 108.0 . . ?
C17 C16 C15 119.9(2) . . ?
C17 C16 C21 118.7(2) . . ?
C21 C16 C15 121.4(2) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 C16 120.8(2) . . ?
C18 C17 H17 119.6 . . ?
C17 C18 H18 119.9 . . ?
C17 C18 C19 120.2(2) . . ?
C19 C18 H18 119.9 . . ?
C18 C19 H19 120.3 . . ?
C18 C19 C20 119.4(3) . . ?
C20 C19 H19 120.3 . . ?
C19 C20 H20 119.8 . . ?
C21 C20 C19 120.3(2) . . ?
C21 C20 H20 119.8 . . ?
C16 C21 H21 119.7 . . ?
C20 C21 C16 120.6(2) . . ?
C20 C21 H21 119.7 . . ?
C15 C22 H22A 109.5 . . ?
C15 C22 H22B 109.5 . . ?
C15 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N4 C23 H23 119.7 . . ?
N4 C23 C24 120.5(2) . . ?
C24 C23 H23 119.7 . . ?
N5 C24 C23 118.0(2) . . ?
N5 C24 C25 110.6(2) . . ?
C25 C24 C23 131.4(2) . . ?
C24 C25 H25 126.8 . . ?
C26 C25 C24 106.3(2) . . ?
C26 C25 H25 126.8 . . ?
C25 C26 H26 126.8 . . ?
C25 C26 C27 106.5(2) . . ?
C27 C26 H26 126.8 . . ?
N5 C27 C26 110.20(19) . . ?
N5 C27 C28 119.2(2) . . ?
C26 C27 C28 130.6(2) . . ?
N6 C28 C27 124.6(2) . . ?
N6 C28 H28 117.7 . . ?
C27 C28 H28 117.7 . . ?
N6 C29 H29 108.5 . . ?
N6 C29 C30 111.9(2) . . ?
N6 C29 C36 108.58(19) . . ?
C30 C29 H29 108.5 . . ?
C30 C29 C36 110.7(2) . . ?
C36 C29 H29 108.5 . . ?
C31 C30 C29 122.1(2) . . ?
C31 C30 C35 118.6(2) . . ?
C35 C30 C29 119.1(2) . . ?
C30 C31 H31 119.7 . . ?
C32 C31 C30 120.5(2) . . ?
C32 C31 H31 119.7 . . ?
C31 C32 H32 119.9 . . ?
C33 C32 C31 120.3(2) . . ?
C33 C32 H32 119.9 . . ?
C32 C33 H33 120.2 . . ?
C34 C33 C32 119.7(2) . . ?
C34 C33 H33 120.2 . . ?
C33 C34 H34 119.9 . . ?
C33 C34 C35 120.2(2) . . ?
C35 C34 H34 119.9 . . ?
C30 C35 C34 120.7(2) . . ?
C30 C35 H35 119.6 . . ?
C34 C35 H35 119.6 . . ?
C29 C36 H36A 109.5 . . ?
C29 C36 H36B 109.5 . . ?
C29 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N4 C37 H37 108.5 . . ?
N4 C37 C38 108.63(18) . . ?
N4 C37 C44 110.31(19) . . ?
C38 C37 H37 108.5 . . ?
C44 C37 H37 108.5 . . ?
C44 C37 C38 112.4(2) . . ?
C39 C38 C37 120.6(2) . . ?
C39 C38 C43 118.9(2) . . ?
C43 C38 C37 120.5(2) . . ?
C38 C39 H39 119.8 . . ?
C38 C39 C40 120.5(2) . . ?
C40 C39 H39 119.8 . . ?
C39 C40 H40 120.0 . . ?
C41 C40 C39 120.1(2) . . ?
C41 C40 H40 120.0 . . ?
C40 C41 H41 120.0 . . ?
C42 C41 C40 119.9(2) . . ?
C42 C41 H41 120.0 . . ?
C41 C42 H42 119.9 . . ?
C41 C42 C43 120.3(2) . . ?
C43 C42 H42 119.9 . . ?
C38 C43 H43 119.8 . . ?
C42 C43 C38 120.4(2) . . ?
C42 C43 H43 119.8 . . ?
C37 C44 H44A 109.5 . . ?
C37 C44 H44B 109.5 . . ?
C37 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O1 C45 H45A 109.2 . . ?
O1 C45 H45B 109.2 . . ?
O1 C45 C46 112.06(19) . . ?
H45A C45 H45B 107.9 . . ?
C46 C45 H45A 109.2 . . ?
C46 C45 H45B 109.2 . . ?
N7 C46 C45 116.3(2) . . ?
N7 C46 C47 121.9(2) . . ?
C47 C46 C45 121.8(2) . . ?
C46 C47 H47 120.6 . . ?
C48 C47 C46 118.7(2) . . ?
C48 C47 H47 120.6 . . ?
C47 C48 H48 120.3 . . ?
C47 C48 C49 119.5(2) . . ?
C49 C48 H48 120.3 . . ?
C48 C49 H49 120.9 . . ?
C50 C49 C48 118.2(2) . . ?
C50 C49 H49 120.9 . . ?
N7 C50 C49 122.9(2) . . ?
N7 C50 H50 118.5 . . ?
C49 C50 H50 118.5 . . ?
O2 C51 H51A 109.2 . . ?
O2 C51 H51B 109.2 . . ?
O2 C51 C52 112.2(2) . . ?
H51A C51 H51B 107.9 . . ?
C52 C51 H51A 109.2 . . ?
C52 C51 H51B 109.2 . . ?
N8 C52 C51 116.1(2) . . ?
N8 C52 C53 121.4(3) . . ?
C53 C52 C51 122.5(2) . . ?
C52 C53 H53 120.5 . . ?
C54 C53 C52 118.9(3) . . ?
C54 C53 H53 120.5 . . ?
C53 C54 H54 120.2 . . ?
C55 C54 C53 119.5(3) . . ?
C55 C54 H54 120.2 . . ?
C54 C55 H55 120.9 . . ?
C56 C55 C54 118.2(3) . . ?
C56 C55 H55 120.9 . . ?
N8 C56 C55 122.9(3) . . ?
N8 C56 H56 118.5 . . ?
C55 C56 H56 118.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 O1 C45 C46 0.0(2) . . . . ?
Zn1 O2 C51 C52 118.36(18) . . . . ?
Zn1 N1 C1 C2 -4.1(3) . . . . ?
Zn1 N1 C15 C16 -78.0(2) . . . . ?
Zn1 N1 C15 C22 47.2(3) . . . . ?
Zn1 N2 C2 C1 11.2(2) . . . . ?
Zn1 N2 C2 C3 -175.07(15) . . . . ?
Zn1 N2 C5 C4 172.75(19) . . . . ?
Zn1 N2 C5 C6 -9.4(4) . . . . ?
Zn1 N7 C46 C45 -1.0(2) . . . . ?
Zn1 N7 C46 C47 -179.78(17) . . . . ?
Zn1 N7 C50 C49 179.62(17) . . . . ?
Zn2 O1 C45 C46 -123.87(16) . . . . ?
Zn2 O2 C51 C52 -4.8(3) . . . . ?
Zn2 N4 C23 C24 7.9(3) . . . . ?
Zn2 N4 C37 C38 -79.7(2) . . . . ?
Zn2 N4 C37 C44 44.0(3) . . . . ?
Zn2 N5 C24 C23 -9.4(2) . . . . ?
Zn2 N5 C24 C25 172.73(16) . . . . ?
Zn2 N5 C27 C26 -167.88(19) . . . . ?
Zn2 N5 C27 C28 12.6(4) . . . . ?
Zn2 N8 C52 C51 -4.9(3) . . . . ?
Zn2 N8 C52 C53 175.45(18) . . . . ?
Zn2 N8 C56 C55 -177.44(18) . . . . ?
O1 C45 C46 N7 0.7(3) . . . . ?
O1 C45 C46 C47 179.5(2) . . . . ?
O2 C51 C52 N8 6.3(3) . . . . ?
O2 C51 C52 C53 -174.1(2) . . . . ?
N1 C1 C2 N2 -5.0(3) . . . . ?
N1 C1 C2 C3 -177.0(2) . . . . ?
N1 C15 C16 C17 -107.7(2) . . . . ?
N1 C15 C16 C21 71.2(3) . . . . ?
N2 C2 C3 C4 -0.4(3) . . . . ?
N2 C5 C6 N3 -173.6(2) . . . . ?
N3 C7 C8 C9 86.9(3) . . . . ?
N3 C7 C8 C13 -88.2(3) . . . . ?
N4 C23 C24 N5 1.0(3) . . . . ?
N4 C23 C24 C25 178.4(2) . . . . ?
N4 C37 C38 C39 -114.6(2) . . . . ?
N4 C37 C38 C43 64.3(3) . . . . ?
N5 C24 C25 C26 -0.4(3) . . . . ?
N5 C27 C28 N6 -175.7(2) . . . . ?
N6 C29 C30 C31 67.0(3) . . . . ?
N6 C29 C30 C35 -119.0(2) . . . . ?
N7 C46 C47 C48 -0.6(3) . . . . ?
N8 C52 C53 C54 2.5(4) . . . . ?
C1 N1 C15 C16 104.8(2) . . . . ?
C1 N1 C15 C22 -129.9(2) . . . . ?
C1 C2 C3 C4 172.0(2) . . . . ?
C2 N2 C5 C4 -1.0(3) . . . . ?
C2 N2 C5 C6 176.9(2) . . . . ?
C2 C3 C4 C5 -0.2(3) . . . . ?
C3 C4 C5 N2 0.8(3) . . . . ?
C3 C4 C5 C6 -176.8(2) . . . . ?
C4 C5 C6 N3 3.8(4) . . . . ?
C5 N2 C2 C1 -172.8(2) . . . . ?
C5 N2 C2 C3 0.9(3) . . . . ?
C6 N3 C7 C8 110.1(2) . . . . ?
C6 N3 C7 C14 -125.1(2) . . . . ?
C7 N3 C6 C5 -177.3(2) . . . . ?
C7 C8 C9 C10 -175.2(2) . . . . ?
C7 C8 C13 C12 176.0(2) . . . . ?
C8 C9 C10 C11 -0.4(4) . . . . ?
C9 C8 C13 C12 0.7(4) . . . . ?
C9 C10 C11 C12 0.2(4) . . . . ?
C10 C11 C12 C13 0.4(4) . . . . ?
C11 C12 C13 C8 -0.9(4) . . . . ?
C13 C8 C9 C10 0.0(4) . . . . ?
C14 C7 C8 C9 -34.6(3) . . . . ?
C14 C7 C8 C13 150.2(2) . . . . ?
C15 N1 C1 C2 173.6(2) . . . . ?
C15 C16 C17 C18 -179.7(2) . . . . ?
C15 C16 C21 C20 -179.6(2) . . . . ?
C16 C17 C18 C19 -0.8(4) . . . . ?
C17 C16 C21 C20 -0.6(3) . . . . ?
C17 C18 C19 C20 -0.4(4) . . . . ?
C18 C19 C20 C21 1.1(4) . . . . ?
C19 C20 C21 C16 -0.6(3) . . . . ?
C21 C16 C17 C18 1.4(3) . . . . ?
C22 C15 C16 C17 130.0(2) . . . . ?
C22 C15 C16 C21 -51.1(3) . . . . ?
C23 N4 C37 C38 105.4(2) . . . . ?
C23 N4 C37 C44 -130.9(2) . . . . ?
C23 C24 C25 C26 -177.9(2) . . . . ?
C24 N5 C27 C26 0.1(3) . . . . ?
C24 N5 C27 C28 -179.44(19) . . . . ?
C24 C25 C26 C27 0.4(3) . . . . ?
C25 C26 C27 N5 -0.3(3) . . . . ?
C25 C26 C27 C28 179.1(2) . . . . ?
C26 C27 C28 N6 5.0(4) . . . . ?
C27 N5 C24 C23 178.11(19) . . . . ?
C27 N5 C24 C25 0.2(3) . . . . ?
C28 N6 C29 C30 140.2(2) . . . . ?
C28 N6 C29 C36 -97.3(2) . . . . ?
C29 N6 C28 C27 177.4(2) . . . . ?
C29 C30 C31 C32 172.6(2) . . . . ?
C29 C30 C35 C34 -173.3(2) . . . . ?
C30 C31 C32 C33 0.7(4) . . . . ?
C31 C30 C35 C34 1.0(4) . . . . ?
C31 C32 C33 C34 0.7(4) . . . . ?
C32 C33 C34 C35 -1.2(4) . . . . ?
C33 C34 C35 C30 0.4(4) . . . . ?
C35 C30 C31 C32 -1.5(4) . . . . ?
C36 C29 C30 C31 -54.3(3) . . . . ?
C36 C29 C30 C35 119.7(2) . . . . ?
C37 N4 C23 C24 -176.1(2) . . . . ?
C37 C38 C39 C40 178.7(2) . . . . ?
C37 C38 C43 C42 -178.9(2) . . . . ?
C38 C39 C40 C41 0.1(4) . . . . ?
C39 C38 C43 C42 0.0(4) . . . . ?
C39 C40 C41 C42 0.2(4) . . . . ?
C40 C41 C42 C43 -0.4(4) . . . . ?
C41 C42 C43 C38 0.3(4) . . . . ?
C43 C38 C39 C40 -0.1(4) . . . . ?
C44 C37 C38 C39 123.0(2) . . . . ?
C44 C37 C38 C43 -58.1(3) . . . . ?
C45 C46 C47 C48 -179.3(2) . . . . ?
C46 N7 C50 C49 -1.0(3) . . . . ?
C46 C47 C48 C49 0.6(4) . . . . ?
C47 C48 C49 C50 -0.8(4) . . . . ?
C48 C49 C50 N7 1.0(4) . . . . ?
C50 N7 C46 C45 179.50(19) . . . . ?
C50 N7 C46 C47 0.8(3) . . . . ?
C51 C52 C53 C54 -177.1(2) . . . . ?
C52 N8 C56 C55 1.1(3) . . . . ?
C52 C53 C54 C55 0.4(4) . . . . ?
C53 C54 C55 C56 -2.4(4) . . . . ?
C54 C55 C56 N8 1.7(4) . . . . ?
C56 N8 C52 C51 176.4(2) . . . . ?
C56 N8 C52 C53 -3.3(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.950(16)
2 0.050(16)

_vrf_PLAT051_comp2               
;
RESPONSE:
Due to slightly different atomic scattering factors employed by
CHECKCIF and SHELXL.
;
_vrf_PLAT601_comp2               
;
RESPONSE:
No electron density was found in the voids.
;
####################################################################### 
# 
# 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_comp9
_database_code_depnum_ccdc_archive 'CCDC 1850467'
_audit_update_record             
;
2018-06-19 deposited with the CCDC.
2018-10-08 downloaded from the CCDC.
;
_audit_creation_date             2018-06-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H60 N4 O Si2 Zn'
_chemical_formula_sum            'C29 H60 N4 O Si2 Zn'
_chemical_formula_weight         602.36
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0150 0.0070 '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 0.0250 0.0140 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0410 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2150 0.2490 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -2.8020 0.5460 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   13.6954(8)
_cell_length_b                   13.8027(8)
_cell_length_c                   19.6030(11)
_cell_angle_alpha                78.331(3)
_cell_angle_beta                 89.408(3)
_cell_angle_gamma                81.562(3)
_cell_volume                     3589.0(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9947
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      59.96
_cell_measurement_theta_min      2.84
_shelx_estimated_absorpt_T_max   0.957
_shelx_estimated_absorpt_T_min   0.851
_exptl_absorpt_coefficient_mu    1.115
_exptl_absorpt_correction_T_max  0.7519
_exptl_absorpt_correction_T_min  0.5999
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/2 (Bruker,2014/2) was used for absorption correction. wR2(int) was 0.1247 before and 0.0912 after correction. The Ratio of minimum to maximum transmission is 0.7978. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.115
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1312
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0904
_diffrn_reflns_av_unetI/netI     0.0669
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            90622
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         61.161
_diffrn_reflns_theta_min         2.002
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean 10.24
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker Venture Metaljet'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   'Metal Jet'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11082
_reflns_number_total             16482
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       
'APEX 2 (2013) Bruker AXS Inc., Madison, WI 53719-1173.'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.640
_refine_diff_density_min         -0.380
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     699
_refine_ls_number_reflns         16482
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1085
_refine_ls_R_factor_gt           0.0644
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0700P)²+3.5800P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1432
_refine_ls_wR_factor_ref         0.1660
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C16(H16A,H16B), C17(H17A,H17B), C20(H20A,H20B), C21(H21A,H21B),
 C30(H30A,H30B), C45(H45A,H45B), C46(H46A,H46B), C49(H49A,H49B), C50(H50A,H50B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C32(H32), C34(H34)
2.c Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C13(H13A,H13B,
 H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C18(H18A,H18B,H18C), C19(H19A,
 H19B,H19C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C),
 C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,
 H28C), C29(H29A,H29B,H29C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C40(H40A,
 H40B,H40C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C),
 C47(H47A,H47B,H47C), C48(H48A,H48B,H48C), C51(H51A,H51B,H51C), C52(H52A,H52B,
 H52C), C53(H53A,H53B,H53C), C54(H54A,H54B,H54C), C55(H55A,H55B,H55C), C56(H56A,
 H56B,H56C), C57(H57A,H57B,H57C), C58(H58A,H58B,H58C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.75945(3) 0.35419(3) 0.82207(2) 0.03235(12) Uani 1 1 d . . . . .
Si1 Si 0.81660(7) 0.11446(7) 0.86387(5) 0.0403(2) Uani 1 1 d . . . . .
Si2 Si 0.93166(6) 0.25470(7) 0.91796(4) 0.0360(2) Uani 1 1 d . . . . .
O1 O 0.79587(15) 0.47669(16) 0.84268(11) 0.0355(5) Uani 1 1 d . . . . .
N1 N 0.73295(18) 0.40680(19) 0.71374(13) 0.0331(6) Uani 1 1 d . . . . .
N2 N 0.60102(19) 0.3754(2) 0.82982(14) 0.0400(6) Uani 1 1 d . . . . .
N3 N 0.9414(2) 0.3230(2) 0.64803(15) 0.0469(7) Uani 1 1 d . . . . .
N4 N 0.84289(19) 0.23231(19) 0.86435(13) 0.0355(6) Uani 1 1 d . . . . .
C1 C 0.7936(2) 0.4895(2) 0.69446(16) 0.0353(7) Uani 1 1 d . . . . .
H1A H 0.787662 0.514087 0.643391 0.042 Uiso 1 1 calc R . . . .
H1B H 0.863627 0.461272 0.705587 0.042 Uiso 1 1 calc R . . . .
C2 C 0.7678(2) 0.5781(2) 0.72917(15) 0.0318(6) Uani 1 1 d . . . . .
C3 C 0.7444(2) 0.6719(2) 0.68602(17) 0.0368(7) Uani 1 1 d . . . . .
H3 H 0.736768 0.676629 0.637287 0.044 Uiso 1 1 calc R . . . .
C4 C 0.7318(2) 0.7591(2) 0.71272(18) 0.0383(7) Uani 1 1 d . . . . .
C5 C 0.7461(2) 0.7474(3) 0.78418(18) 0.0407(7) Uani 1 1 d . . . . .
H5 H 0.740172 0.806079 0.803121 0.049 Uiso 1 1 calc R . . . .
C6 C 0.7686(2) 0.6556(2) 0.82981(16) 0.0358(7) Uani 1 1 d . . . . .
C7 C 0.7770(2) 0.5669(2) 0.80192(16) 0.0328(7) Uani 1 1 d . . . . .
C8 C 0.7058(3) 0.8635(3) 0.6662(2) 0.0463(8) Uani 1 1 d . . . . .
C9 C 0.6936(3) 0.8582(3) 0.5898(2) 0.0588(10) Uani 1 1 d . . . . .
H9A H 0.755832 0.827014 0.573258 0.088 Uiso 1 1 calc GR . . . .
H9B H 0.675666 0.925919 0.562016 0.088 Uiso 1 1 calc GR . . . .
H9C H 0.641407 0.818268 0.585120 0.088 Uiso 1 1 calc GR . . . .
C10 C 0.6085(3) 0.9165(3) 0.6898(2) 0.0595(10) Uani 1 1 d . . . . .
H10A H 0.554756 0.879049 0.683831 0.089 Uiso 1 1 calc GR . . . .
H10B H 0.593996 0.984390 0.661579 0.089 Uiso 1 1 calc GR . . . .
H10C H 0.614651 0.919972 0.738961 0.089 Uiso 1 1 calc GR . . . .
C11 C 0.7884(3) 0.9258(3) 0.6725(2) 0.0582(10) Uani 1 1 d . . . . .
H11A H 0.798308 0.928231 0.721530 0.087 Uiso 1 1 calc GR . . . .
H11B H 0.769771 0.993934 0.645436 0.087 Uiso 1 1 calc GR . . . .
H11C H 0.849811 0.895104 0.654524 0.087 Uiso 1 1 calc GR . . . .
C12 C 0.7890(3) 0.6500(3) 0.90808(18) 0.0436(8) Uani 1 1 d . . . . .
C13 C 0.7168(3) 0.5917(3) 0.95333(18) 0.0506(9) Uani 1 1 d . . . . .
H13A H 0.649290 0.626340 0.942804 0.076 Uiso 1 1 calc GR . . . .
H13B H 0.732669 0.587130 1.002613 0.076 Uiso 1 1 calc GR . . . .
H13C H 0.722155 0.524245 0.943554 0.076 Uiso 1 1 calc GR . . . .
C14 C 0.8951(3) 0.5985(3) 0.92696(19) 0.0526(9) Uani 1 1 d . . . . .
H14A H 0.904949 0.533018 0.913779 0.079 Uiso 1 1 calc GR . . . .
H14B H 0.906556 0.589726 0.977256 0.079 Uiso 1 1 calc GR . . . .
H14C H 0.941615 0.639953 0.901919 0.079 Uiso 1 1 calc GR . . . .
C15 C 0.7781(3) 0.7540(3) 0.9262(2) 0.0619(11) Uani 1 1 d . . . . .
H15A H 0.710331 0.787868 0.915716 0.093 Uiso 1 1 calc GR . . . .
H15B H 0.824137 0.793451 0.898662 0.093 Uiso 1 1 calc GR . . . .
H15C H 0.792907 0.747177 0.975939 0.093 Uiso 1 1 calc GR . . . .
C16 C 0.6255(2) 0.4458(3) 0.70588(17) 0.0399(7) Uani 1 1 d . . . . .
H16A H 0.603089 0.447010 0.657841 0.048 Uiso 1 1 calc R . . . .
H16B H 0.614047 0.515272 0.713601 0.048 Uiso 1 1 calc R . . . .
C17 C 0.5660(2) 0.3814(3) 0.75744(18) 0.0431(8) Uani 1 1 d . . . . .
H17A H 0.495319 0.410351 0.752506 0.052 Uiso 1 1 calc R . . . .
H17B H 0.572942 0.313317 0.747283 0.052 Uiso 1 1 calc R . . . .
C18 C 0.5662(3) 0.4708(3) 0.8523(2) 0.0524(9) Uani 1 1 d . . . . .
H18A H 0.589554 0.466278 0.900107 0.079 Uiso 1 1 calc GR . . . .
H18B H 0.493832 0.483422 0.850538 0.079 Uiso 1 1 calc GR . . . .
H18C H 0.592079 0.525735 0.821200 0.079 Uiso 1 1 calc GR . . . .
C19 C 0.5609(3) 0.2952(3) 0.8783(2) 0.0565(10) Uani 1 1 d . . . . .
H19A H 0.580984 0.231289 0.863976 0.085 Uiso 1 1 calc GR . . . .
H19B H 0.488680 0.310058 0.877735 0.085 Uiso 1 1 calc GR . . . .
H19C H 0.586389 0.290902 0.925552 0.085 Uiso 1 1 calc GR . . . .
C20 C 0.7581(2) 0.3338(2) 0.66706(17) 0.0397(7) Uani 1 1 d . . . . .
H20A H 0.751717 0.370959 0.618141 0.048 Uiso 1 1 calc R . . . .
H20B H 0.708867 0.287007 0.673673 0.048 Uiso 1 1 calc R . . . .
C21 C 0.8608(3) 0.2728(3) 0.67823(18) 0.0447(8) Uani 1 1 d . . . . .
H21A H 0.873757 0.250695 0.729000 0.054 Uiso 1 1 calc R . . . .
H21B H 0.860751 0.212001 0.658721 0.054 Uiso 1 1 calc R . . . .
C22 C 1.0352(3) 0.2652(4) 0.6759(2) 0.0666(12) Uani 1 1 d . . . . .
H22A H 1.034899 0.253258 0.726936 0.100 Uiso 1 1 calc GR . . . .
H22B H 1.089168 0.302366 0.658711 0.100 Uiso 1 1 calc GR . . . .
H22C H 1.044563 0.200938 0.660905 0.100 Uiso 1 1 calc GR . . . .
C23 C 0.9404(3) 0.3389(4) 0.5726(2) 0.0703(13) Uani 1 1 d . . . . .
H23A H 0.947156 0.274191 0.558406 0.105 Uiso 1 1 calc GR . . . .
H23B H 0.995509 0.373872 0.554496 0.105 Uiso 1 1 calc GR . . . .
H23C H 0.877973 0.379383 0.554071 0.105 Uiso 1 1 calc GR . . . .
C24 C 0.7228(3) 0.1134(3) 0.7944(2) 0.0512(9) Uani 1 1 d . . . . .
H24A H 0.668665 0.168546 0.793772 0.077 Uiso 1 1 calc GR . . . .
H24B H 0.696707 0.049688 0.804353 0.077 Uiso 1 1 calc GR . . . .
H24C H 0.754303 0.121387 0.748854 0.077 Uiso 1 1 calc GR . . . .
C25 C 0.7650(3) 0.0557(3) 0.9485(2) 0.0569(10) Uani 1 1 d . . . . .
H25A H 0.751852 -0.011460 0.946113 0.085 Uiso 1 1 calc GR . . . .
H25B H 0.703435 0.096782 0.957417 0.085 Uiso 1 1 calc GR . . . .
H25C H 0.812832 0.050936 0.986355 0.085 Uiso 1 1 calc GR . . . .
C26 C 0.9258(3) 0.0263(3) 0.8435(2) 0.0559(10) Uani 1 1 d . . . . .
H26A H 0.958177 0.058622 0.802016 0.084 Uiso 1 1 calc GR . . . .
H26B H 0.903640 -0.034512 0.834798 0.084 Uiso 1 1 calc GR . . . .
H26C H 0.972656 0.008857 0.883074 0.084 Uiso 1 1 calc GR . . . .
C27 C 0.8723(3) 0.3101(3) 0.99072(17) 0.0490(9) Uani 1 1 d . . . . .
H27A H 0.827294 0.371305 0.971274 0.074 Uiso 1 1 calc GR . . . .
H27B H 0.923475 0.326205 1.019429 0.074 Uiso 1 1 calc GR . . . .
H27C H 0.835266 0.261916 1.019474 0.074 Uiso 1 1 calc GR . . . .
C28 C 1.0164(3) 0.1406(3) 0.9618(2) 0.0535(9) Uani 1 1 d . . . . .
H28A H 0.977484 0.091832 0.987947 0.080 Uiso 1 1 calc GR . . . .
H28B H 1.061496 0.159171 0.993837 0.080 Uiso 1 1 calc GR . . . .
H28C H 1.054664 0.111092 0.926599 0.080 Uiso 1 1 calc GR . . . .
C29 C 1.0129(2) 0.3421(3) 0.86930(18) 0.0421(8) Uani 1 1 d . . . . .
H29A H 1.050662 0.310065 0.834995 0.063 Uiso 1 1 calc GR . . . .
H29B H 1.058545 0.358170 0.902115 0.063 Uiso 1 1 calc GR . . . .
H29C H 0.972089 0.403646 0.845343 0.063 Uiso 1 1 calc GR . . . .
Zn2 Zn 1.21586(3) 0.66554(3) 0.67207(2) 0.03402(12) Uani 1 1 d . . . . .
Si3 Si 1.36108(6) 0.76186(7) 0.57411(4) 0.0348(2) Uani 1 1 d . . . . .
Si4 Si 1.20437(7) 0.90510(7) 0.62560(5) 0.0447(2) Uani 1 1 d . . . . .
O2 O 1.28654(15) 0.54212(16) 0.65214(11) 0.0352(5) Uani 1 1 d . . . . .
N5 N 1.20184(19) 0.6116(2) 0.78059(13) 0.0361(6) Uani 1 1 d . . . . .
N6 N 1.06285(19) 0.6470(2) 0.66438(15) 0.0420(6) Uani 1 1 d . . . . .
N7 N 1.3860(2) 0.6925(2) 0.84587(16) 0.0493(7) Uani 1 1 d . . . . .
N8 N 1.26442(18) 0.78703(19) 0.62775(13) 0.0348(6) Uani 1 1 d . . . . .
C30 C 1.2846(2) 0.5275(2) 0.80057(17) 0.0387(7) Uani 1 1 d . . . . .
H30A H 1.282890 0.502790 0.851558 0.046 Uiso 1 1 calc R . . . .
H30B H 1.347470 0.554610 0.790543 0.046 Uiso 1 1 calc R . . . .
C31 C 1.2864(2) 0.4394(2) 0.76579(16) 0.0355(7) Uani 1 1 d . . . . .
C32 C 1.2910(2) 0.3446(2) 0.80797(16) 0.0378(7) Uani 1 1 d . . . . .
H32 H 1.283963 0.338933 0.856818 0.045 Uiso 1 1 calc R . . . .
C33 C 1.3057(2) 0.2581(2) 0.78095(17) 0.0373(7) Uani 1 1 d . . . . .
C34 C 1.3161(2) 0.2716(2) 0.70876(17) 0.0377(7) Uani 1 1 d . . . . .
H34 H 1.327093 0.213436 0.689128 0.045 Uiso 1 1 calc R . . . .
C35 C 1.3115(2) 0.3640(2) 0.66366(16) 0.0347(7) Uani 1 1 d . . . . .
C36 C 1.2934(2) 0.4517(2) 0.69262(15) 0.0307(6) Uani 1 1 d . . . . .
C37 C 1.3120(3) 0.1528(3) 0.82613(18) 0.0444(8) Uani 1 1 d . . . . .
C38 C 1.2241(3) 0.1043(3) 0.8076(2) 0.0549(9) Uani 1 1 d . . . . .
H38A H 1.162211 0.144039 0.817586 0.082 Uiso 1 1 calc GR . . . .
H38B H 1.228630 0.036283 0.835464 0.082 Uiso 1 1 calc GR . . . .
H38C H 1.225488 0.101842 0.757993 0.082 Uiso 1 1 calc GR . . . .
C39 C 1.3082(3) 0.1539(3) 0.90356(19) 0.0579(10) Uani 1 1 d . . . . .
H39A H 1.365467 0.181311 0.917152 0.087 Uiso 1 1 calc GR . . . .
H39B H 1.309289 0.085574 0.930218 0.087 Uiso 1 1 calc GR . . . .
H39C H 1.247427 0.195664 0.913191 0.087 Uiso 1 1 calc GR . . . .
C40 C 1.4084(3) 0.0888(3) 0.8121(2) 0.0581(10) Uani 1 1 d . . . . .
H40A H 1.464692 0.118946 0.824188 0.087 Uiso 1 1 calc GR . . . .
H40B H 1.410782 0.085305 0.762659 0.087 Uiso 1 1 calc GR . . . .
H40C H 1.411512 0.021223 0.840471 0.087 Uiso 1 1 calc GR . . . .
C41 C 1.3310(2) 0.3703(2) 0.58543(16) 0.0381(7) Uani 1 1 d . . . . .
C42 C 1.3513(3) 0.2670(3) 0.56643(19) 0.0533(10) Uani 1 1 d . . . . .
H42A H 1.407676 0.226940 0.594262 0.080 Uiso 1 1 calc GR . . . .
H42B H 1.366443 0.274643 0.516824 0.080 Uiso 1 1 calc GR . . . .
H42C H 1.292957 0.233447 0.576054 0.080 Uiso 1 1 calc GR . . . .
C43 C 1.4222(3) 0.4219(3) 0.56670(18) 0.0453(8) Uani 1 1 d . . . . .
H43A H 1.412132 0.487346 0.579976 0.068 Uiso 1 1 calc GR . . . .
H43B H 1.432577 0.430848 0.516409 0.068 Uiso 1 1 calc GR . . . .
H43C H 1.480224 0.380498 0.591738 0.068 Uiso 1 1 calc GR . . . .
C44 C 1.2424(3) 0.4292(3) 0.54123(17) 0.0473(8) Uani 1 1 d . . . . .
H44A H 1.258382 0.436533 0.491776 0.071 Uiso 1 1 calc GR . . . .
H44B H 1.226467 0.495445 0.552789 0.071 Uiso 1 1 calc GR . . . .
H44C H 1.185521 0.393250 0.550755 0.071 Uiso 1 1 calc GR . . . .
C45 C 1.1048(2) 0.5744(3) 0.78799(18) 0.0444(8) Uani 1 1 d . . . . .
H45A H 1.081563 0.572300 0.836194 0.053 Uiso 1 1 calc R . . . .
H45B H 1.112546 0.505488 0.779268 0.053 Uiso 1 1 calc R . . . .
C46 C 1.0290(2) 0.6411(3) 0.73739(18) 0.0461(8) Uani 1 1 d . . . . .
H46A H 0.965558 0.614303 0.742614 0.055 Uiso 1 1 calc R . . . .
H46B H 1.018085 0.708956 0.747995 0.055 Uiso 1 1 calc R . . . .
C47 C 1.0020(3) 0.7290(3) 0.6173(2) 0.0561(10) Uani 1 1 d . . . . .
H47A H 1.003157 0.791592 0.633368 0.084 Uiso 1 1 calc GR . . . .
H47B H 0.933942 0.714993 0.616810 0.084 Uiso 1 1 calc GR . . . .
H47C H 1.028225 0.735284 0.570134 0.084 Uiso 1 1 calc GR . . . .
C48 C 1.0538(3) 0.5527(3) 0.6415(2) 0.0533(9) Uani 1 1 d . . . . .
H48A H 1.075877 0.557515 0.593365 0.080 Uiso 1 1 calc GR . . . .
H48B H 0.984771 0.541516 0.644099 0.080 Uiso 1 1 calc GR . . . .
H48C H 1.094932 0.496845 0.671880 0.080 Uiso 1 1 calc GR . . . .
C49 C 1.2058(3) 0.6847(3) 0.82691(19) 0.0452(8) Uani 1 1 d . . . . .
H49A H 1.208299 0.647819 0.875886 0.054 Uiso 1 1 calc R . . . .
H49B H 1.143545 0.732470 0.820133 0.054 Uiso 1 1 calc R . . . .
C50 C 1.2913(3) 0.7441(3) 0.81622(19) 0.0480(9) Uani 1 1 d . . . . .
H50A H 1.299067 0.766974 0.765502 0.058 Uiso 1 1 calc R . . . .
H50B H 1.273716 0.804515 0.836319 0.058 Uiso 1 1 calc R . . . .
C51 C 1.3877(3) 0.6746(4) 0.9212(2) 0.0676(12) Uani 1 1 d . . . . .
H51A H 1.375537 0.738634 0.936437 0.101 Uiso 1 1 calc GR . . . .
H51B H 1.452334 0.638612 0.939066 0.101 Uiso 1 1 calc GR . . . .
H51C H 1.336190 0.634330 0.939248 0.101 Uiso 1 1 calc GR . . . .
C52 C 1.4638(3) 0.7498(4) 0.8184(2) 0.0675(12) Uani 1 1 d . . . . .
H52A H 1.462129 0.761318 0.767386 0.101 Uiso 1 1 calc GR . . . .
H52B H 1.528008 0.712435 0.836070 0.101 Uiso 1 1 calc GR . . . .
H52C H 1.453662 0.814170 0.833168 0.101 Uiso 1 1 calc GR . . . .
C53 C 1.4659(2) 0.6747(2) 0.62408(17) 0.0381(7) Uani 1 1 d . . . . .
H53A H 1.495126 0.708589 0.656409 0.057 Uiso 1 1 calc GR . . . .
H53B H 1.516106 0.654780 0.591576 0.057 Uiso 1 1 calc GR . . . .
H53C H 1.441338 0.615180 0.650379 0.057 Uiso 1 1 calc GR . . . .
C54 C 1.3190(3) 0.7053(3) 0.50260(18) 0.0472(8) Uani 1 1 d . . . . .
H54A H 1.289253 0.645783 0.522795 0.071 Uiso 1 1 calc GR . . . .
H54B H 1.375672 0.686282 0.474669 0.071 Uiso 1 1 calc GR . . . .
H54C H 1.270036 0.754118 0.472864 0.071 Uiso 1 1 calc GR . . . .
C55 C 1.4157(3) 0.8737(3) 0.5282(2) 0.0542(10) Uani 1 1 d . . . . .
H55A H 1.364185 0.921676 0.500165 0.081 Uiso 1 1 calc GR . . . .
H55B H 1.468242 0.852592 0.497683 0.081 Uiso 1 1 calc GR . . . .
H55C H 1.443086 0.905353 0.562607 0.081 Uiso 1 1 calc GR . . . .
C56 C 1.2879(4) 0.9966(3) 0.6371(3) 0.0709(13) Uani 1 1 d . . . . .
H56A H 1.330295 0.969052 0.678514 0.106 Uiso 1 1 calc GR . . . .
H56B H 1.248138 1.059425 0.642922 0.106 Uiso 1 1 calc GR . . . .
H56C H 1.328977 1.009384 0.595982 0.106 Uiso 1 1 calc GR . . . .
C57 C 1.1339(3) 0.9586(4) 0.5415(2) 0.0725(13) Uani 1 1 d . . . . .
H57A H 1.179498 0.960294 0.502581 0.109 Uiso 1 1 calc GR . . . .
H57B H 1.101760 1.026687 0.542203 0.109 Uiso 1 1 calc GR . . . .
H57C H 1.083771 0.916817 0.535944 0.109 Uiso 1 1 calc GR . . . .
C58 C 1.1140(3) 0.9117(3) 0.6986(2) 0.0581(10) Uani 1 1 d . . . . .
H58A H 1.078041 0.854289 0.704955 0.087 Uiso 1 1 calc GR . . . .
H58B H 1.067156 0.973793 0.686870 0.087 Uiso 1 1 calc GR . . . .
H58C H 1.149984 0.910573 0.741764 0.087 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 1.949(2) . ?
Zn1 N1 2.118(2) . ?
Zn1 N2 2.154(3) . ?
Zn1 N4 1.927(3) . ?
Si1 N4 1.719(3) . ?
Si1 C24 1.886(4) . ?
Si1 C25 1.874(4) . ?
Si1 C26 1.878(4) . ?
Si2 N4 1.716(3) . ?
Si2 C27 1.875(4) . ?
Si2 C28 1.872(4) . ?
Si2 C29 1.873(3) . ?
O1 C7 1.328(4) . ?
N1 C1 1.494(4) . ?
N1 C16 1.489(4) . ?
N1 C20 1.495(4) . ?
N2 C17 1.485(4) . ?
N2 C18 1.484(4) . ?
N2 C19 1.474(5) . ?
N3 C21 1.448(5) . ?
N3 C22 1.457(5) . ?
N3 C23 1.449(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.512(4) . ?
C2 C3 1.391(4) . ?
C2 C7 1.408(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.394(4) . ?
C4 C5 1.390(5) . ?
C4 C8 1.536(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.390(5) . ?
C6 C7 1.429(4) . ?
C6 C12 1.547(4) . ?
C8 C9 1.525(5) . ?
C8 C10 1.538(5) . ?
C8 C11 1.539(5) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.530(5) . ?
C12 C14 1.534(5) . ?
C12 C15 1.534(5) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.520(5) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.523(5) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
Zn2 O2 1.941(2) . ?
Zn2 N5 2.124(3) . ?
Zn2 N6 2.158(3) . ?
Zn2 N8 1.933(3) . ?
Si3 N8 1.721(3) . ?
Si3 C53 1.874(3) . ?
Si3 C54 1.871(4) . ?
Si3 C55 1.875(4) . ?
Si4 N8 1.707(3) . ?
Si4 C56 1.871(4) . ?
Si4 C57 1.877(4) . ?
Si4 C58 1.889(4) . ?
O2 C36 1.328(4) . ?
N5 C30 1.492(4) . ?
N5 C45 1.490(4) . ?
N5 C49 1.495(4) . ?
N6 C46 1.490(4) . ?
N6 C47 1.464(5) . ?
N6 C48 1.481(4) . ?
N7 C50 1.451(5) . ?
N7 C51 1.448(5) . ?
N7 C52 1.453(5) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.507(4) . ?
C31 C32 1.392(5) . ?
C31 C36 1.414(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.389(4) . ?
C33 C34 1.398(4) . ?
C33 C37 1.533(5) . ?
C34 H34 0.9500 . ?
C34 C35 1.391(5) . ?
C35 C36 1.427(4) . ?
C35 C41 1.541(4) . ?
C37 C38 1.541(5) . ?
C37 C39 1.521(5) . ?
C37 C40 1.532(5) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.531(5) . ?
C41 C43 1.532(5) . ?
C41 C44 1.526(5) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.510(5) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.515(5) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 N1 97.34(9) . . ?
O1 Zn1 N2 103.43(10) . . ?
N1 Zn1 N2 85.29(10) . . ?
N4 Zn1 O1 115.62(10) . . ?
N4 Zn1 N1 125.49(10) . . ?
N4 Zn1 N2 123.32(11) . . ?
N4 Si1 C24 112.88(15) . . ?
N4 Si1 C25 112.25(16) . . ?
N4 Si1 C26 113.49(16) . . ?
C25 Si1 C24 106.12(18) . . ?
C25 Si1 C26 108.18(19) . . ?
C26 Si1 C24 103.27(18) . . ?
N4 Si2 C27 110.15(15) . . ?
N4 Si2 C28 114.69(16) . . ?
N4 Si2 C29 111.64(14) . . ?
C28 Si2 C27 105.13(18) . . ?
C28 Si2 C29 106.00(17) . . ?
C29 Si2 C27 108.87(17) . . ?
C7 O1 Zn1 125.53(18) . . ?
C1 N1 Zn1 104.56(17) . . ?
C1 N1 C20 109.0(2) . . ?
C16 N1 Zn1 105.56(18) . . ?
C16 N1 C1 111.1(2) . . ?
C16 N1 C20 108.8(2) . . ?
C20 N1 Zn1 117.68(19) . . ?
C17 N2 Zn1 103.58(19) . . ?
C18 N2 Zn1 110.2(2) . . ?
C18 N2 C17 110.0(3) . . ?
C19 N2 Zn1 115.0(2) . . ?
C19 N2 C17 110.6(3) . . ?
C19 N2 C18 107.5(3) . . ?
C21 N3 C22 109.8(3) . . ?
C21 N3 C23 112.3(3) . . ?
C23 N3 C22 109.8(3) . . ?
Si1 N4 Zn1 124.18(14) . . ?
Si2 N4 Zn1 111.44(14) . . ?
Si2 N4 Si1 123.02(15) . . ?
N1 C1 H1A 108.2 . . ?
N1 C1 H1B 108.2 . . ?
N1 C1 C2 116.4(3) . . ?
H1A C1 H1B 107.3 . . ?
C2 C1 H1A 108.2 . . ?
C2 C1 H1B 108.2 . . ?
C3 C2 C1 117.3(3) . . ?
C3 C2 C7 121.4(3) . . ?
C7 C2 C1 120.9(3) . . ?
C2 C3 H3 119.3 . . ?
C2 C3 C4 121.5(3) . . ?
C4 C3 H3 119.3 . . ?
C3 C4 C8 122.4(3) . . ?
C5 C4 C3 116.6(3) . . ?
C5 C4 C8 121.0(3) . . ?
C4 C5 H5 117.8 . . ?
C4 C5 C6 124.4(3) . . ?
C6 C5 H5 117.8 . . ?
C5 C6 C7 118.2(3) . . ?
C5 C6 C12 120.8(3) . . ?
C7 C6 C12 120.9(3) . . ?
O1 C7 C2 120.8(3) . . ?
O1 C7 C6 121.4(3) . . ?
C2 C7 C6 117.8(3) . . ?
C4 C8 C10 109.7(3) . . ?
C4 C8 C11 109.4(3) . . ?
C9 C8 C4 111.9(3) . . ?
C9 C8 C10 108.3(3) . . ?
C9 C8 C11 108.7(3) . . ?
C10 C8 C11 108.8(3) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 C6 111.0(3) . . ?
C13 C12 C14 109.5(3) . . ?
C13 C12 C15 107.0(3) . . ?
C14 C12 C6 109.2(3) . . ?
C14 C12 C15 107.9(3) . . ?
C15 C12 C6 112.1(3) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N1 C16 H16A 109.4 . . ?
N1 C16 H16B 109.4 . . ?
N1 C16 C17 111.1(3) . . ?
H16A C16 H16B 108.0 . . ?
C17 C16 H16A 109.4 . . ?
C17 C16 H16B 109.4 . . ?
N2 C17 C16 110.4(3) . . ?
N2 C17 H17A 109.6 . . ?
N2 C17 H17B 109.6 . . ?
C16 C17 H17A 109.6 . . ?
C16 C17 H17B 109.6 . . ?
H17A C17 H17B 108.1 . . ?
N2 C18 H18A 109.5 . . ?
N2 C18 H18B 109.5 . . ?
N2 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N2 C19 H19A 109.5 . . ?
N2 C19 H19B 109.5 . . ?
N2 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N1 C20 H20A 108.4 . . ?
N1 C20 H20B 108.4 . . ?
N1 C20 C21 115.5(3) . . ?
H20A C20 H20B 107.5 . . ?
C21 C20 H20A 108.4 . . ?
C21 C20 H20B 108.4 . . ?
N3 C21 C20 116.2(3) . . ?
N3 C21 H21A 108.2 . . ?
N3 C21 H21B 108.2 . . ?
C20 C21 H21A 108.2 . . ?
C20 C21 H21B 108.2 . . ?
H21A C21 H21B 107.4 . . ?
N3 C22 H22A 109.5 . . ?
N3 C22 H22B 109.5 . . ?
N3 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N3 C23 H23A 109.5 . . ?
N3 C23 H23B 109.5 . . ?
N3 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si1 C24 H24A 109.5 . . ?
Si1 C24 H24B 109.5 . . ?
Si1 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si1 C25 H25A 109.5 . . ?
Si1 C25 H25B 109.5 . . ?
Si1 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si1 C26 H26A 109.5 . . ?
Si1 C26 H26B 109.5 . . ?
Si1 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si2 C27 H27A 109.5 . . ?
Si2 C27 H27B 109.5 . . ?
Si2 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si2 C28 H28A 109.5 . . ?
Si2 C28 H28B 109.5 . . ?
Si2 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Si2 C29 H29A 109.5 . . ?
Si2 C29 H29B 109.5 . . ?
Si2 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O2 Zn2 N5 96.37(9) . . ?
O2 Zn2 N6 103.35(10) . . ?
N5 Zn2 N6 85.30(10) . . ?
N8 Zn2 O2 116.02(10) . . ?
N8 Zn2 N5 127.11(10) . . ?
N8 Zn2 N6 122.16(11) . . ?
N8 Si3 C53 111.20(14) . . ?
N8 Si3 C54 110.20(15) . . ?
N8 Si3 C55 115.24(15) . . ?
C53 Si3 C55 105.75(16) . . ?
C54 Si3 C53 109.39(16) . . ?
C54 Si3 C55 104.71(18) . . ?
N8 Si4 C56 113.85(18) . . ?
N8 Si4 C57 112.22(18) . . ?
N8 Si4 C58 112.98(16) . . ?
C56 Si4 C57 106.7(2) . . ?
C56 Si4 C58 103.19(19) . . ?
C57 Si4 C58 107.3(2) . . ?
C36 O2 Zn2 126.67(17) . . ?
C30 N5 Zn2 105.65(17) . . ?
C30 N5 C49 108.8(2) . . ?
C45 N5 Zn2 105.29(19) . . ?
C45 N5 C30 110.9(3) . . ?
C45 N5 C49 109.3(2) . . ?
C49 N5 Zn2 116.8(2) . . ?
C46 N6 Zn2 102.88(19) . . ?
C47 N6 Zn2 114.6(2) . . ?
C47 N6 C46 110.4(3) . . ?
C47 N6 C48 108.0(3) . . ?
C48 N6 Zn2 110.8(2) . . ?
C48 N6 C46 110.1(3) . . ?
C50 N7 C52 109.8(3) . . ?
C51 N7 C50 112.2(3) . . ?
C51 N7 C52 110.2(3) . . ?
Si3 N8 Zn2 110.93(13) . . ?
Si4 N8 Zn2 124.86(14) . . ?
Si4 N8 Si3 122.71(16) . . ?
N5 C30 H30A 108.0 . . ?
N5 C30 H30B 108.0 . . ?
N5 C30 C31 117.0(3) . . ?
H30A C30 H30B 107.3 . . ?
C31 C30 H30A 108.0 . . ?
C31 C30 H30B 108.0 . . ?
C32 C31 C30 118.1(3) . . ?
C32 C31 C36 120.9(3) . . ?
C36 C31 C30 120.6(3) . . ?
C31 C32 H32 118.9 . . ?
C33 C32 C31 122.1(3) . . ?
C33 C32 H32 118.9 . . ?
C32 C33 C34 116.1(3) . . ?
C32 C33 C37 123.3(3) . . ?
C34 C33 C37 120.5(3) . . ?
C33 C34 H34 117.7 . . ?
C35 C34 C33 124.6(3) . . ?
C35 C34 H34 117.7 . . ?
C34 C35 C36 118.0(3) . . ?
C34 C35 C41 120.5(3) . . ?
C36 C35 C41 121.4(3) . . ?
O2 C36 C31 121.0(3) . . ?
O2 C36 C35 120.9(3) . . ?
C31 C36 C35 118.1(3) . . ?
C33 C37 C38 109.0(3) . . ?
C39 C37 C33 112.3(3) . . ?
C39 C37 C38 107.9(3) . . ?
C39 C37 C40 108.6(3) . . ?
C40 C37 C33 109.9(3) . . ?
C40 C37 C38 109.1(3) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 C35 112.4(3) . . ?
C42 C41 C43 107.7(3) . . ?
C43 C41 C35 108.7(3) . . ?
C44 C41 C35 111.0(3) . . ?
C44 C41 C42 107.3(3) . . ?
C44 C41 C43 109.7(3) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N5 C45 H45A 109.5 . . ?
N5 C45 H45B 109.5 . . ?
N5 C45 C46 110.9(3) . . ?
H45A C45 H45B 108.0 . . ?
C46 C45 H45A 109.5 . . ?
C46 C45 H45B 109.5 . . ?
N6 C46 C45 110.6(3) . . ?
N6 C46 H46A 109.5 . . ?
N6 C46 H46B 109.5 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 108.1 . . ?
N6 C47 H47A 109.5 . . ?
N6 C47 H47B 109.5 . . ?
N6 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
N6 C48 H48A 109.5 . . ?
N6 C48 H48B 109.5 . . ?
N6 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N5 C49 H49A 108.2 . . ?
N5 C49 H49B 108.2 . . ?
N5 C49 C50 116.2(3) . . ?
H49A C49 H49B 107.4 . . ?
C50 C49 H49A 108.2 . . ?
C50 C49 H49B 108.2 . . ?
N7 C50 C49 116.4(3) . . ?
N7 C50 H50A 108.2 . . ?
N7 C50 H50B 108.2 . . ?
C49 C50 H50A 108.2 . . ?
C49 C50 H50B 108.2 . . ?
H50A C50 H50B 107.3 . . ?
N7 C51 H51A 109.5 . . ?
N7 C51 H51B 109.5 . . ?
N7 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
N7 C52 H52A 109.5 . . ?
N7 C52 H52B 109.5 . . ?
N7 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
Si3 C53 H53A 109.5 . . ?
Si3 C53 H53B 109.5 . . ?
Si3 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
Si3 C54 H54A 109.5 . . ?
Si3 C54 H54B 109.5 . . ?
Si3 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
Si3 C55 H55A 109.5 . . ?
Si3 C55 H55B 109.5 . . ?
Si3 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
Si4 C56 H56A 109.5 . . ?
Si4 C56 H56B 109.5 . . ?
Si4 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
Si4 C57 H57A 109.5 . . ?
Si4 C57 H57B 109.5 . . ?
Si4 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
Si4 C58 H58A 109.5 . . ?
Si4 C58 H58B 109.5 . . ?
Si4 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT051_comp9               
;
RESPONSE:
Due to slightly different atomic scattering factors employed by CHECKCIF 
and SHELXL.
;
_vrf_PLAT601_comp9               
;
RESPONSE:
SQUEEZE was **not** used on this structure. No unassigned electron density
was found in the difference Fourieur map and if SQUEEZE was employed as a test,
PLATON reported 3 electrons per unit cell in the voids. 
;
_vrf_PLAT906_comp9               
;
RESPONSE:
HKL statistics(Fobs-Fcal, Normal probability (OLEX2)) is normal.
Due to the large number of unobserved reflections, variance analysis
has several groups for very low intensity reflections. All K values above 1.1 
are for reflections with Fc < 2% Fc(max).
;
####################################################################### 
# 
# 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_comp10
_database_code_depnum_ccdc_archive 'CCDC 1850468'
_audit_update_record             
;
2018-06-19 deposited with the CCDC.
2018-10-08 downloaded from the CCDC.
;
_audit_creation_date             2018-06-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H52 N4 O Si2 Zn, C6 H14'
_chemical_formula_sum            'C39 H66 N4 O Si2 Zn'
_chemical_formula_weight         728.50
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0150 0.0070 '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 0.0250 0.0140 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0410 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2150 0.2490 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -2.8020 0.5460 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   18.8720(5)
_cell_length_b                   18.6906(5)
_cell_length_c                   12.3226(3)
_cell_angle_alpha                90
_cell_angle_beta                 105.3650(10)
_cell_angle_gamma                90
_cell_volume                     4191.18(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9556
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      60.58
_cell_measurement_theta_min      2.95
_shelx_estimated_absorpt_T_max   0.924
_shelx_estimated_absorpt_T_min   0.872
_exptl_absorpt_coefficient_mu    1.010
_exptl_absorpt_correction_T_max  0.7519
_exptl_absorpt_correction_T_min  0.6935
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/2 (Bruker,2014/2) was used for absorption correction. wR2(int) was 0.1437 before and 0.0483 after correction. The Ratio of minimum to maximum transmission is 0.9223. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.155
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1576
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_av_unetI/netI     0.0163
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            70912
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         60.670
_diffrn_reflns_theta_min         2.112
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean 10.24
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Venture Metaljet'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   'Metal Jet'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8521
_reflns_number_total             9608
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       
'APEX 2 (2013) Bruker AXS Inc., Madison, WI 53719-1173.'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.905
_refine_diff_density_min         -0.751
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     438
_refine_ls_number_reflns         9608
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0567
_refine_ls_R_factor_gt           0.0509
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0792P)²+3.0040P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1396
_refine_ls_wR_factor_ref         0.1462
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1(H1a,H1b), C16(H16a,H16b), C22(H22a,H22b), C35(H35a,H35b), C36(H36a,H36b),
 C37(H37a,H37b), C38(H38a,H38b)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C18(H18), C19(H19), C20(H20), C21(H21), C24(H24), C25(H25),
 C26(H26), C27(H27)
2.c Idealised Me refined as rotating group:
 C9(H9a,H9b,H9c), C10(H10a,H10b,H10c), C11(H11a,H11b,H11c), C13(H13a,H13b,
 H13c), C14(H14a,H14b,H14c), C15(H15a,H15b,H15c), C28(H28a,H28b,H28c), C29(H29a,
 H29b,H29c), C30(H30a,H30b,H30c), C31(H31a,H31b,H31c), C32(H32a,H32b,H32c),
 C33(H33a,H33b,H33c), C34(H34a,H34b,H34c), C39(H39a,H39b,H39c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.77650(2) 0.62782(2) 0.22326(2) 0.03073(10) Uani 1 1 d . . . . .
Si1 Si 0.88753(4) 0.53406(5) 0.13783(7) 0.0591(2) Uani 1 1 d . . . . .
Si2 Si 0.84485(3) 0.47945(3) 0.33864(5) 0.04293(15) Uani 1 1 d . . . . .
O1 O 0.70890(7) 0.63852(7) 0.31986(10) 0.0280(3) Uani 1 1 d . . . . .
N1 N 0.74407(10) 0.73716(9) 0.13765(13) 0.0348(4) Uani 1 1 d . . . . .
N2 N 0.68985(9) 0.60394(9) 0.06768(13) 0.0329(3) Uani 1 1 d . . . . .
N3 N 0.86688(10) 0.70406(10) 0.29764(17) 0.0455(4) Uani 1 1 d . . . . .
N4 N 0.84045(9) 0.54269(10) 0.23707(16) 0.0395(4) Uani 1 1 d . . . . .
C1 C 0.70304(11) 0.77141(9) 0.21229(15) 0.0317(4) Uani 1 1 d . . . . .
H1A H 0.689233 0.820649 0.185199 0.038 Uiso 1 1 calc R . . . .
H1B H 0.735944 0.774916 0.289403 0.038 Uiso 1 1 calc R . . . .
C2 C 0.63473(10) 0.73136(9) 0.21676(14) 0.0281(3) Uani 1 1 d . . . . .
C3 C 0.56592(11) 0.75926(9) 0.16364(15) 0.0302(4) Uani 1 1 d . . . . .
H3 H 0.563006 0.803190 0.123914 0.036 Uiso 1 1 calc R . . . .
C4 C 0.50169(10) 0.72490(9) 0.16703(15) 0.0299(4) Uani 1 1 d . . . . .
C5 C 0.50954(10) 0.66178(9) 0.23122(15) 0.0284(3) Uani 1 1 d . . . . .
H5 H 0.466114 0.638433 0.237612 0.034 Uiso 1 1 calc R . . . .
C6 C 0.57681(10) 0.63127(8) 0.28602(14) 0.0253(3) Uani 1 1 d . . . . .
C7 C 0.64236(9) 0.66558(9) 0.27566(13) 0.0254(3) Uani 1 1 d . . . . .
C8 C 0.42477(11) 0.75170(11) 0.10554(18) 0.0382(4) Uani 1 1 d . . . . .
C9 C 0.42849(14) 0.81641(13) 0.0310(2) 0.0510(6) Uani 1 1 d . . . . .
H9A H 0.453710 0.855922 0.077898 0.076 Uiso 1 1 calc GR . . . .
H9B H 0.378572 0.831294 -0.008795 0.076 Uiso 1 1 calc GR . . . .
H9C H 0.455572 0.803414 -0.023893 0.076 Uiso 1 1 calc GR . . . .
C10 C 0.38214(14) 0.69216(13) 0.0297(2) 0.0538(6) Uani 1 1 d . . . . .
H10A H 0.409822 0.676604 -0.023109 0.081 Uiso 1 1 calc GR . . . .
H10B H 0.334016 0.710369 -0.012504 0.081 Uiso 1 1 calc GR . . . .
H10C H 0.375378 0.651535 0.076196 0.081 Uiso 1 1 calc GR . . . .
C11 C 0.38352(14) 0.77355(15) 0.1923(2) 0.0547(6) Uani 1 1 d . . . . .
H11A H 0.380255 0.732402 0.240009 0.082 Uiso 1 1 calc GR . . . .
H11B H 0.333929 0.789682 0.153110 0.082 Uiso 1 1 calc GR . . . .
H11C H 0.410041 0.812505 0.239082 0.082 Uiso 1 1 calc GR . . . .
C12 C 0.57985(9) 0.56175(9) 0.35368(14) 0.0257(3) Uani 1 1 d . . . . .
C13 C 0.50303(10) 0.53368(10) 0.35280(16) 0.0315(4) Uani 1 1 d . . . . .
H13A H 0.477432 0.569495 0.386517 0.047 Uiso 1 1 calc GR . . . .
H13B H 0.507910 0.489198 0.396273 0.047 Uiso 1 1 calc GR . . . .
H13C H 0.474821 0.524466 0.275064 0.047 Uiso 1 1 calc GR . . . .
C14 C 0.62215(11) 0.57457(10) 0.47703(15) 0.0329(4) Uani 1 1 d . . . . .
H14A H 0.671797 0.591622 0.480456 0.049 Uiso 1 1 calc GR . . . .
H14B H 0.625246 0.529710 0.519202 0.049 Uiso 1 1 calc GR . . . .
H14C H 0.596362 0.610564 0.510102 0.049 Uiso 1 1 calc GR . . . .
C15 C 0.61890(11) 0.50320(9) 0.30423(16) 0.0323(4) Uani 1 1 d . . . . .
H15A H 0.592237 0.494774 0.225509 0.049 Uiso 1 1 calc GR . . . .
H15B H 0.620230 0.458927 0.347327 0.049 Uiso 1 1 calc GR . . . .
H15C H 0.669210 0.518478 0.308248 0.049 Uiso 1 1 calc GR . . . .
C16 C 0.69609(14) 0.72945(11) 0.02251(16) 0.0417(5) Uani 1 1 d . . . . .
H16A H 0.726243 0.732567 -0.031963 0.050 Uiso 1 1 calc R . . . .
H16B H 0.660201 0.769245 0.006653 0.050 Uiso 1 1 calc R . . . .
C17 C 0.65551(12) 0.65944(10) 0.00701(15) 0.0350(4) Uani 1 1 d . . . . .
C18 C 0.58779(13) 0.65243(12) -0.07130(17) 0.0435(5) Uani 1 1 d . . . . .
H18 H 0.564164 0.692806 -0.112117 0.052 Uiso 1 1 calc R . . . .
C19 C 0.55558(14) 0.58601(13) -0.08863(19) 0.0490(5) Uani 1 1 d . . . . .
H19 H 0.509169 0.579927 -0.141524 0.059 Uiso 1 1 calc R . . . .
C20 C 0.59141(13) 0.52791(12) -0.02824(18) 0.0444(5) Uani 1 1 d . . . . .
H20 H 0.570489 0.481389 -0.039925 0.053 Uiso 1 1 calc R . . . .
C21 C 0.65813(12) 0.53921(10) 0.04919(16) 0.0359(4) Uani 1 1 d . . . . .
H21 H 0.682605 0.499577 0.091116 0.043 Uiso 1 1 calc R . . . .
C22 C 0.80987(14) 0.78027(12) 0.1408(2) 0.0463(5) Uani 1 1 d . . . . .
H22A H 0.796637 0.831647 0.135619 0.056 Uiso 1 1 calc R . . . .
H22B H 0.828518 0.768063 0.075169 0.056 Uiso 1 1 calc R . . . .
C23 C 0.86882(12) 0.76709(12) 0.2468(2) 0.0457(5) Uani 1 1 d . . . . .
C24 C 0.92443(15) 0.81658(14) 0.2892(3) 0.0610(7) Uani 1 1 d . . . . .
H24 H 0.925234 0.861050 0.252230 0.073 Uiso 1 1 calc R . . . .
C25 C 0.97814(15) 0.80017(18) 0.3854(3) 0.0757(10) Uani 1 1 d . . . . .
H25 H 1.016489 0.833330 0.415318 0.091 Uiso 1 1 calc R . . . .
C26 C 0.97625(14) 0.73545(17) 0.4384(3) 0.0706(9) Uani 1 1 d . . . . .
H26 H 1.012648 0.723476 0.505333 0.085 Uiso 1 1 calc R . . . .
C27 C 0.91985(13) 0.68846(15) 0.3912(2) 0.0560(6) Uani 1 1 d . . . . .
H27 H 0.918539 0.643434 0.426397 0.067 Uiso 1 1 calc R . . . .
C28 C 0.8598(3) 0.60331(19) 0.0253(3) 0.0921(13) Uani 1 1 d . . . . .
H28A H 0.806373 0.602075 -0.006103 0.138 Uiso 1 1 calc GR . . . .
H28B H 0.883936 0.593487 -0.034433 0.138 Uiso 1 1 calc GR . . . .
H28C H 0.874567 0.650715 0.057369 0.138 Uiso 1 1 calc GR . . . .
C29 C 0.9898(2) 0.5412(4) 0.1949(5) 0.133(2) Uani 1 1 d . . . . .
H29A H 1.002278 0.587832 0.231369 0.200 Uiso 1 1 calc GR . . . .
H29B H 1.013223 0.536506 0.133125 0.200 Uiso 1 1 calc GR . . . .
H29C H 1.007379 0.503053 0.249989 0.200 Uiso 1 1 calc GR . . . .
C30 C 0.8699(2) 0.44538(18) 0.0629(3) 0.0813(10) Uani 1 1 d . . . . .
H30A H 0.884733 0.406536 0.117650 0.122 Uiso 1 1 calc GR . . . .
H30B H 0.898469 0.442530 0.007146 0.122 Uiso 1 1 calc GR . . . .
H30C H 0.817496 0.440928 0.024899 0.122 Uiso 1 1 calc GR . . . .
C31 C 0.82714(14) 0.51947(15) 0.4683(2) 0.0531(6) Uani 1 1 d . . . . .
H31A H 0.785411 0.552477 0.446849 0.080 Uiso 1 1 calc GR . . . .
H31B H 0.870875 0.545569 0.510296 0.080 Uiso 1 1 calc GR . . . .
H31C H 0.815873 0.481306 0.515682 0.080 Uiso 1 1 calc GR . . . .
C32 C 0.77975(14) 0.40263(13) 0.2904(3) 0.0568(6) Uani 1 1 d . . . . .
H32A H 0.783848 0.368957 0.352722 0.085 Uiso 1 1 calc GR . . . .
H32B H 0.792183 0.378130 0.227570 0.085 Uiso 1 1 calc GR . . . .
H32C H 0.729305 0.420775 0.265773 0.085 Uiso 1 1 calc GR . . . .
C33 C 0.93766(15) 0.43440(19) 0.3882(3) 0.0715(8) Uani 1 1 d . . . . .
H33A H 0.976314 0.470877 0.406316 0.107 Uiso 1 1 calc GR . . . .
H33B H 0.945513 0.403245 0.328438 0.107 Uiso 1 1 calc GR . . . .
H33C H 0.939213 0.405759 0.455362 0.107 Uiso 1 1 calc GR . . . .
C34 C 1.2802(3) 0.4936(4) 0.2304(4) 0.141(2) Uani 1 1 d . . . . .
H34A H 1.280007 0.497188 0.151031 0.212 Uiso 1 1 calc GR . . . .
H34B H 1.235638 0.468827 0.236576 0.212 Uiso 1 1 calc GR . . . .
H34C H 1.323551 0.466638 0.271580 0.212 Uiso 1 1 calc GR . . . .
C35 C 1.2824(3) 0.5705(4) 0.2819(7) 0.142(2) Uani 1 1 d . . . . .
H35A H 1.306491 0.567148 0.363504 0.171 Uiso 1 1 calc R . . . .
H35B H 1.314112 0.600729 0.248246 0.171 Uiso 1 1 calc R . . . .
C36 C 1.2135(3) 0.6071(3) 0.2681(4) 0.1123(16) Uani 1 1 d . . . . .
H36A H 1.178331 0.572881 0.286414 0.135 Uiso 1 1 calc R . . . .
H36B H 1.194555 0.619644 0.187579 0.135 Uiso 1 1 calc R . . . .
C37 C 1.2130(3) 0.6714(4) 0.3334(8) 0.167(3) Uani 1 1 d . . . . .
H37A H 1.239448 0.659568 0.412017 0.200 Uiso 1 1 calc R . . . .
H37B H 1.243797 0.706816 0.307068 0.200 Uiso 1 1 calc R . . . .
C38 C 1.1469(3) 0.7086(4) 0.3385(7) 0.155(3) Uani 1 1 d . . . . .
H38A H 1.158795 0.753964 0.380803 0.187 Uiso 1 1 calc R . . . .
H38B H 1.116589 0.678527 0.374940 0.187 Uiso 1 1 calc R . . . .
C39 C 1.1073(5) 0.7226(4) 0.2158(7) 0.191(4) Uani 1 1 d . . . . .
H39A H 1.137200 0.704794 0.167600 0.287 Uiso 1 1 calc GR . . . .
H39B H 1.099434 0.774199 0.203981 0.287 Uiso 1 1 calc GR . . . .
H39C H 1.059762 0.698014 0.196866 0.287 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 1.9722(12) . ?
Zn1 N1 2.3070(17) . ?
Zn1 N2 2.2107(16) . ?
Zn1 N3 2.2251(18) . ?
Zn1 N4 1.9769(18) . ?
Si1 N4 1.6990(18) . ?
Si1 C28 1.868(4) . ?
Si1 C29 1.876(4) . ?
Si1 C30 1.884(3) . ?
Si2 N4 1.707(2) . ?
Si2 C31 1.873(3) . ?
Si2 C32 1.881(3) . ?
Si2 C33 1.893(3) . ?
O1 C7 1.329(2) . ?
N1 C1 1.494(2) . ?
N1 C16 1.474(3) . ?
N1 C22 1.472(3) . ?
N2 C17 1.341(3) . ?
N2 C21 1.342(3) . ?
N3 C23 1.339(3) . ?
N3 C27 1.343(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.504(2) . ?
C2 C3 1.392(3) . ?
C2 C7 1.415(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.382(3) . ?
C4 C5 1.406(2) . ?
C4 C8 1.533(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.392(2) . ?
C6 C7 1.429(2) . ?
C6 C12 1.537(2) . ?
C8 C9 1.532(3) . ?
C8 C10 1.537(3) . ?
C8 C11 1.535(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.539(2) . ?
C12 C14 1.537(2) . ?
C12 C15 1.533(2) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.503(3) . ?
C17 C18 1.389(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.374(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.387(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.380(3) . ?
C21 H21 0.9500 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.495(4) . ?
C23 C24 1.393(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.374(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.380(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.383(3) . ?
C27 H27 0.9500 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C34 C35 1.568(9) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.438(7) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.448(8) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.443(8) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.522(10) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 N1 92.89(5) . . ?
O1 Zn1 N2 95.49(6) . . ?
O1 Zn1 N3 103.55(6) . . ?
O1 Zn1 N4 120.49(6) . . ?
N2 Zn1 N1 74.73(6) . . ?
N2 Zn1 N3 142.81(7) . . ?
N3 Zn1 N1 72.70(7) . . ?
N4 Zn1 N1 146.55(7) . . ?
N4 Zn1 N2 101.93(7) . . ?
N4 Zn1 N3 95.52(7) . . ?
N4 Si1 C28 111.82(12) . . ?
N4 Si1 C29 113.95(17) . . ?
N4 Si1 C30 112.25(14) . . ?
C28 Si1 C29 106.7(2) . . ?
C28 Si1 C30 105.52(18) . . ?
C29 Si1 C30 106.1(2) . . ?
N4 Si2 C31 111.34(11) . . ?
N4 Si2 C32 113.33(12) . . ?
N4 Si2 C33 113.92(13) . . ?
C31 Si2 C32 108.98(13) . . ?
C31 Si2 C33 105.17(14) . . ?
C32 Si2 C33 103.50(14) . . ?
C7 O1 Zn1 118.90(10) . . ?
C1 N1 Zn1 102.47(10) . . ?
C16 N1 Zn1 111.99(12) . . ?
C16 N1 C1 110.37(17) . . ?
C22 N1 Zn1 110.68(14) . . ?
C22 N1 C1 108.70(15) . . ?
C22 N1 C16 112.17(16) . . ?
C17 N2 Zn1 117.67(13) . . ?
C17 N2 C21 118.34(18) . . ?
C21 N2 Zn1 121.56(13) . . ?
C23 N3 Zn1 118.93(16) . . ?
C23 N3 C27 119.1(2) . . ?
C27 N3 Zn1 121.98(17) . . ?
Si1 N4 Zn1 115.98(10) . . ?
Si1 N4 Si2 121.92(11) . . ?
Si2 N4 Zn1 122.03(10) . . ?
N1 C1 H1A 108.9 . . ?
N1 C1 H1B 108.9 . . ?
N1 C1 C2 113.46(15) . . ?
H1A C1 H1B 107.7 . . ?
C2 C1 H1A 108.9 . . ?
C2 C1 H1B 108.9 . . ?
C3 C2 C1 119.88(15) . . ?
C3 C2 C7 121.48(16) . . ?
C7 C2 C1 118.64(16) . . ?
C2 C3 H3 119.1 . . ?
C4 C3 C2 121.89(16) . . ?
C4 C3 H3 119.1 . . ?
C3 C4 C5 116.38(16) . . ?
C3 C4 C8 123.82(16) . . ?
C5 C4 C8 119.81(17) . . ?
C4 C5 H5 117.9 . . ?
C6 C5 C4 124.27(16) . . ?
C6 C5 H5 117.9 . . ?
C5 C6 C7 118.20(15) . . ?
C5 C6 C12 120.51(15) . . ?
C7 C6 C12 121.28(15) . . ?
O1 C7 C2 119.82(15) . . ?
O1 C7 C6 122.61(15) . . ?
C2 C7 C6 117.56(16) . . ?
C4 C8 C10 109.80(17) . . ?
C4 C8 C11 109.35(17) . . ?
C9 C8 C4 111.51(18) . . ?
C9 C8 C10 107.85(19) . . ?
C9 C8 C11 108.66(19) . . ?
C11 C8 C10 109.6(2) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C6 C12 C13 112.63(14) . . ?
C6 C12 C14 109.85(14) . . ?
C14 C12 C13 107.54(14) . . ?
C15 C12 C6 109.92(14) . . ?
C15 C12 C13 107.76(14) . . ?
C15 C12 C14 109.03(15) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N1 C16 H16A 109.3 . . ?
N1 C16 H16B 109.3 . . ?
N1 C16 C17 111.71(15) . . ?
H16A C16 H16B 107.9 . . ?
C17 C16 H16A 109.3 . . ?
C17 C16 H16B 109.3 . . ?
N2 C17 C16 116.62(18) . . ?
N2 C17 C18 122.29(19) . . ?
C18 C17 C16 120.98(19) . . ?
C17 C18 H18 120.6 . . ?
C19 C18 C17 118.8(2) . . ?
C19 C18 H18 120.6 . . ?
C18 C19 H19 120.3 . . ?
C18 C19 C20 119.4(2) . . ?
C20 C19 H19 120.3 . . ?
C19 C20 H20 120.8 . . ?
C21 C20 C19 118.5(2) . . ?
C21 C20 H20 120.8 . . ?
N2 C21 C20 122.66(19) . . ?
N2 C21 H21 118.7 . . ?
C20 C21 H21 118.7 . . ?
N1 C22 H22A 109.4 . . ?
N1 C22 H22B 109.4 . . ?
N1 C22 C23 111.09(17) . . ?
H22A C22 H22B 108.0 . . ?
C23 C22 H22A 109.4 . . ?
C23 C22 H22B 109.4 . . ?
N3 C23 C22 116.57(18) . . ?
N3 C23 C24 121.3(3) . . ?
C24 C23 C22 122.1(2) . . ?
C23 C24 H24 120.5 . . ?
C25 C24 C23 119.0(3) . . ?
C25 C24 H24 120.5 . . ?
C24 C25 H25 120.1 . . ?
C24 C25 C26 119.9(2) . . ?
C26 C25 H25 120.1 . . ?
C25 C26 H26 120.9 . . ?
C25 C26 C27 118.1(3) . . ?
C27 C26 H26 120.9 . . ?
N3 C27 C26 122.5(3) . . ?
N3 C27 H27 118.7 . . ?
C26 C27 H27 118.7 . . ?
Si1 C28 H28A 109.5 . . ?
Si1 C28 H28B 109.5 . . ?
Si1 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Si1 C29 H29A 109.5 . . ?
Si1 C29 H29B 109.5 . . ?
Si1 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Si1 C30 H30A 109.5 . . ?
Si1 C30 H30B 109.5 . . ?
Si1 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Si2 C31 H31A 109.5 . . ?
Si2 C31 H31B 109.5 . . ?
Si2 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Si2 C32 H32A 109.5 . . ?
Si2 C32 H32B 109.5 . . ?
Si2 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Si2 C33 H33A 109.5 . . ?
Si2 C33 H33B 109.5 . . ?
Si2 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C35 C34 H34A 109.5 . . ?
C35 C34 H34B 109.5 . . ?
C35 C34 H34C 109.5 . . ?
C34 C35 H35A 107.9 . . ?
C34 C35 H35B 107.9 . . ?
H35A C35 H35B 107.2 . . ?
C36 C35 C34 117.5(5) . . ?
C36 C35 H35A 107.9 . . ?
C36 C35 H35B 107.9 . . ?
C35 C36 H36A 107.8 . . ?
C35 C36 H36B 107.8 . . ?
C35 C36 C37 117.9(5) . . ?
H36A C36 H36B 107.2 . . ?
C37 C36 H36A 107.8 . . ?
C37 C36 H36B 107.8 . . ?
C36 C37 H37A 106.4 . . ?
C36 C37 H37B 106.4 . . ?
H37A C37 H37B 106.5 . . ?
C38 C37 C36 123.8(5) . . ?
C38 C37 H37A 106.4 . . ?
C38 C37 H37B 106.4 . . ?
C37 C38 H38A 110.9 . . ?
C37 C38 H38B 110.9 . . ?
C37 C38 C39 104.0(7) . . ?
H38A C38 H38B 109.0 . . ?
C39 C38 H38A 110.9 . . ?
C39 C38 H38B 110.9 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT051_comp10              
;
RESPONSE:
Due to slightly different atomic scattering factors employed by CHECKCIF 
and SHELXL.
;
_vrf_PLAT220_comp10              
;
RESPONSE:
All atoms have been assigned correctly. Cocrystallized hexane solvent 
shows large thermal parameters.
;
_vrf_PLAT222_comp10              
;
RESPONSE:
All atoms have been assigned correctly. Cocrystallized hexane solvent 
shows large thermal parameters.
;
_vrf_PLAT242_comp10              
;
RESPONSE:
Si is part of a freely rotating SiMe3 group, close to disordered 
co-crystallized solvent. The disorder can be resolved but requires severe
restraints, yield strongly overlapping positions and did not, overall, 
improve structural quality.
;
_vrf_PLAT243_comp10              
;
RESPONSE:
Co-crystallized solvent has a relatively well defined part (C34-C36) and a
more disordered part (C37-C39), closer to the main molecule. The amount of 
positional disorder is small however and is better described as strong side-
chain motion than as positional disorder on two distinct positions. 
;
_vrf_PLAT244_comp10              
;
RESPONSE:
see PLAT243.
;
####################################################################### 
# 
# 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_L1ZnL1
_database_code_depnum_ccdc_archive 'CCDC 1850469'
_audit_update_record             
;
2018-06-19 deposited with the CCDC.
2018-10-08 downloaded from the CCDC.
;
_audit_creation_date             2018-06-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C44 H44 N6 Zn'
_chemical_formula_sum            'C44 H44 N6 Zn'
_chemical_formula_weight         722.22
_chemical_absolute_configuration unk
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0150 0.0070 '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 0.0250 0.0140 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -2.8020 0.5460 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           18
_space_group_name_H-M_alt        'P 21 21 2'
_space_group_name_Hall           'P 2 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'

_cell_length_a                   11.4428(7)
_cell_length_b                   11.9319(8)
_cell_length_c                   14.2169(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1941.1(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9463
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      60.72
_cell_measurement_theta_min      2.70
_shelx_estimated_absorpt_T_max   0.912
_shelx_estimated_absorpt_T_min   0.801
_exptl_absorpt_coefficient_mu    0.725
_exptl_absorpt_correction_T_max  0.7519
_exptl_absorpt_correction_T_min  0.6073
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/2 (Bruker,2014/2) was used for absorption correction. wR2(int) was 0.1496 before and 0.0844 after correction. The Ratio of minimum to maximum transmission is 0.8077. The λ/2 correction factor is 0.00150.'
_exptl_crystal_colour            white
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.236
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.13
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0607
_diffrn_reflns_av_unetI/netI     0.0361
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            21172
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         60.691
_diffrn_reflns_theta_min         2.704
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 10.24
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Venture Metaljet'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   'Metal Jet'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.762
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                4224
_reflns_number_total             4452
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       
'APEX 2 (2013) Bruker AXS Inc., Madison, WI 53719-1173.'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.336
_refine_diff_density_min         -0.302
_refine_diff_density_rms         0.060
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.12(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     234
_refine_ls_number_reflns         4452
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_gt           0.0361
_refine_ls_restrained_S_all      1.120
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0479P)²+0.3490P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0896
_refine_ls_wR_factor_ref         0.0909
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.88(3)
 0.12(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Ternary CH refined with riding coordinates:
 C7(H7), C15(H15)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C4(H4), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21)
3.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C22(H22A,H22B,H22C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.5000 0.5000 0.78888(3) 0.01750(13) Uani 1 2 d S T P . .
N1 N 0.43607(18) 0.63509(16) 0.87443(15) 0.0186(4) Uani 1 1 d . . . . .
N2 N 0.33765(16) 0.49346(19) 0.75230(12) 0.0165(4) Uani 1 1 d . . . . .
N3 N 0.42810(19) 0.33096(16) 0.63158(16) 0.0213(4) Uani 1 1 d . . . . .
C1 C 0.3250(2) 0.64319(19) 0.86319(18) 0.0180(5) Uani 1 1 d . . . . .
H1 H 0.2815 0.6983 0.8964 0.022 Uiso 1 1 calc R . . . .
C2 C 0.2678(2) 0.56759(19) 0.79956(18) 0.0184(5) Uani 1 1 d . . . . .
C3 C 0.1508(2) 0.5516(2) 0.7734(2) 0.0230(5) Uani 1 1 d . . . . .
H3 H 0.0849 0.5923 0.7953 0.028 Uiso 1 1 calc R . . . .
C4 C 0.1508(2) 0.4632(2) 0.7082(2) 0.0230(5) Uani 1 1 d . . . . .
H4 H 0.0846 0.4317 0.6777 0.028 Uiso 1 1 calc R . . . .
C5 C 0.2683(2) 0.43013(19) 0.69668(17) 0.0182(5) Uani 1 1 d . . . . .
C6 C 0.3181(2) 0.34876(19) 0.63220(18) 0.0187(5) Uani 1 1 d . . . . .
H6 H 0.2687 0.3087 0.5904 0.022 Uiso 1 1 calc R . . . .
C7 C 0.4724(2) 0.2535(2) 0.5591(2) 0.0258(6) Uani 1 1 d . . . . .
H7 H 0.4052 0.2233 0.5220 0.031 Uiso 1 1 calc R . . . .
C8 C 0.5536(2) 0.3174(2) 0.4941(2) 0.0245(5) Uani 1 1 d . . . . .
C9 C 0.5377(2) 0.3154(2) 0.3970(2) 0.0277(6) Uani 1 1 d . . . . .
H9 H 0.4745 0.2742 0.3709 0.033 Uiso 1 1 calc R . . . .
C10 C 0.6135(3) 0.3732(3) 0.3376(2) 0.0331(7) Uani 1 1 d . . . . .
H10 H 0.6024 0.3705 0.2714 0.040 Uiso 1 1 calc R . . . .
C11 C 0.7047(3) 0.4345(2) 0.3750(2) 0.0299(6) Uani 1 1 d . . . . .
H11 H 0.7559 0.4747 0.3347 0.036 Uiso 1 1 calc R . . . .
C12 C 0.7212(2) 0.4371(2) 0.4715(2) 0.0267(6) Uani 1 1 d . . . . .
H12 H 0.7840 0.4792 0.4974 0.032 Uiso 1 1 calc R . . . .
C13 C 0.6467(2) 0.3787(2) 0.5304(2) 0.0260(6) Uani 1 1 d . . . . .
H13 H 0.6592 0.3805 0.5964 0.031 Uiso 1 1 calc R . . . .
C14 C 0.5352(3) 0.1571(2) 0.6078(2) 0.0360(7) Uani 1 1 d . . . . .
H14A H 0.5996 0.1868 0.6458 0.054 Uiso 1 1 calc GR . . . .
H14B H 0.5663 0.1055 0.5603 0.054 Uiso 1 1 calc GR . . . .
H14C H 0.4802 0.1171 0.6485 0.054 Uiso 1 1 calc GR . . . .
C15 C 0.4949(3) 0.71934(18) 0.93465(16) 0.0217(4) Uani 1 1 d . . . . .
H15 H 0.4340 0.7580 0.9733 0.026 Uiso 1 1 calc R . . . .
C16 C 0.5802(2) 0.66255(19) 1.00079(18) 0.0204(5) Uani 1 1 d . . . . .
C17 C 0.5535(2) 0.6530(2) 1.0962(2) 0.0266(6) Uani 1 1 d . . . . .
H17 H 0.4817 0.6825 1.1189 0.032 Uiso 1 1 calc R . . . .
C18 C 0.6298(3) 0.6011(2) 1.1587(2) 0.0300(6) Uani 1 1 d . . . . .
H18 H 0.6110 0.5965 1.2237 0.036 Uiso 1 1 calc R . . . .
C19 C 0.7336(2) 0.5560(2) 1.1254(2) 0.0267(6) Uani 1 1 d . . . . .
H19 H 0.7853 0.5189 1.1673 0.032 Uiso 1 1 calc R . . . .
C20 C 0.7616(2) 0.5652(2) 1.0306(2) 0.0244(5) Uani 1 1 d . . . . .
H20 H 0.8328 0.5344 1.0079 0.029 Uiso 1 1 calc R . . . .
C21 C 0.6862(2) 0.6193(2) 0.96879(19) 0.0228(5) Uani 1 1 d . . . . .
H21 H 0.7070 0.6268 0.9044 0.027 Uiso 1 1 calc R . . . .
C22 C 0.5531(3) 0.8065(2) 0.8715(2) 0.0293(6) Uani 1 1 d . . . . .
H22A H 0.6049 0.7688 0.8266 0.044 Uiso 1 1 calc GR . . . .
H22B H 0.5989 0.8584 0.9102 0.044 Uiso 1 1 calc GR . . . .
H22C H 0.4930 0.8483 0.8371 0.044 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N1 2.148(2) . ?
Zn1 N1 2.148(2) 2_665 ?
Zn1 N2 1.9308(19) . ?
Zn1 N2 1.9308(19) 2_665 ?
Zn1 N3 3.122(2) . ?
N1 C1 1.284(3) . ?
N1 C15 1.482(3) . ?
N2 C2 1.369(3) . ?
N2 C5 1.351(3) . ?
N3 C6 1.276(3) . ?
N3 C7 1.473(3) . ?
C1 H1 0.9500 . ?
C1 C2 1.436(3) . ?
C2 C3 1.402(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.405(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.411(3) . ?
C5 C6 1.452(3) . ?
C6 H6 0.9500 . ?
C7 H7 1.0000 . ?
C7 C8 1.516(4) . ?
C7 C14 1.523(4) . ?
C8 C9 1.394(4) . ?
C8 C13 1.391(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.393(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.381(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.386(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.383(4) . ?
C13 H13 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15 1.0000 . ?
C15 C16 1.515(4) . ?
C15 C22 1.527(4) . ?
C16 C17 1.395(4) . ?
C16 C21 1.395(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.392(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.386(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.390(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.390(4) . ?
C21 H21 0.9500 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Zn1 N1 111.02(11) 2_665 . ?
N1 Zn1 N3 143.20(7) . . ?
N1 Zn1 N3 90.60(7) 2_665 . ?
N2 Zn1 N1 81.67(8) 2_665 2_665 ?
N2 Zn1 N1 116.74(8) . 2_665 ?
N2 Zn1 N1 81.67(8) . . ?
N2 Zn1 N1 116.74(8) 2_665 . ?
N2 Zn1 N2 148.74(11) . 2_665 ?
N2 Zn1 N3 94.97(7) 2_665 . ?
N2 Zn1 N3 61.79(7) . . ?
C1 N1 Zn1 108.85(16) . . ?
C1 N1 C15 118.0(2) . . ?
C15 N1 Zn1 132.95(17) . . ?
C2 N2 Zn1 113.81(16) . . ?
C5 N2 Zn1 138.17(17) . . ?
C5 N2 C2 107.8(2) . . ?
C6 N3 Zn1 98.47(15) . . ?
C6 N3 C7 116.6(2) . . ?
C7 N3 Zn1 144.62(16) . . ?
N1 C1 H1 120.6 . . ?
N1 C1 C2 118.8(2) . . ?
C2 C1 H1 120.6 . . ?
N2 C2 C1 116.7(2) . . ?
N2 C2 C3 109.8(2) . . ?
C3 C2 C1 133.5(2) . . ?
C2 C3 H3 126.9 . . ?
C2 C3 C4 106.1(2) . . ?
C4 C3 H3 126.9 . . ?
C3 C4 H4 126.7 . . ?
C3 C4 C5 106.6(2) . . ?
C5 C4 H4 126.7 . . ?
N2 C5 C4 109.6(2) . . ?
N2 C5 C6 120.9(2) . . ?
C4 C5 C6 129.3(2) . . ?
N3 C6 C5 120.2(2) . . ?
N3 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
N3 C7 H7 109.3 . . ?
N3 C7 C8 108.8(2) . . ?
N3 C7 C14 108.6(2) . . ?
C8 C7 H7 109.3 . . ?
C8 C7 C14 111.5(2) . . ?
C14 C7 H7 109.3 . . ?
C9 C8 C7 121.0(2) . . ?
C13 C8 C7 120.5(2) . . ?
C13 C8 C9 118.4(3) . . ?
C8 C9 H9 119.6 . . ?
C10 C9 C8 120.7(3) . . ?
C10 C9 H9 119.6 . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 120.0(3) . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 120.1 . . ?
C10 C11 C12 119.7(3) . . ?
C12 C11 H11 120.1 . . ?
C11 C12 H12 119.9 . . ?
C13 C12 C11 120.3(3) . . ?
C13 C12 H12 119.9 . . ?
C8 C13 H13 119.6 . . ?
C12 C13 C8 120.9(3) . . ?
C12 C13 H13 119.6 . . ?
C7 C14 H14A 109.5 . . ?
C7 C14 H14B 109.5 . . ?
C7 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N1 C15 H15 108.3 . . ?
N1 C15 C16 110.35(18) . . ?
N1 C15 C22 108.70(19) . . ?
C16 C15 H15 108.3 . . ?
C16 C15 C22 112.8(2) . . ?
C22 C15 H15 108.3 . . ?
C17 C16 C15 119.9(2) . . ?
C21 C16 C15 121.6(2) . . ?
C21 C16 C17 118.5(2) . . ?
C16 C17 H17 119.3 . . ?
C18 C17 C16 121.3(3) . . ?
C18 C17 H17 119.3 . . ?
C17 C18 H18 120.3 . . ?
C19 C18 C17 119.5(3) . . ?
C19 C18 H18 120.3 . . ?
C18 C19 H19 120.1 . . ?
C18 C19 C20 119.9(3) . . ?
C20 C19 H19 120.1 . . ?
C19 C20 H20 119.8 . . ?
C21 C20 C19 120.4(3) . . ?
C21 C20 H20 119.8 . . ?
C16 C21 H21 119.8 . . ?
C20 C21 C16 120.4(3) . . ?
C20 C21 H21 119.8 . . ?
C15 C22 H22A 109.5 . . ?
C15 C22 H22B 109.5 . . ?
C15 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 N1 C1 C2 -0.8(3) . . . . ?
Zn1 N1 C15 C16 -50.1(3) . . . . ?
Zn1 N1 C15 C22 74.2(3) . . . . ?
Zn1 N2 C2 C1 4.2(3) . . . . ?
Zn1 N2 C2 C3 -175.89(18) . . . . ?
Zn1 N2 C5 C4 173.8(2) . . . . ?
Zn1 N2 C5 C6 -10.4(4) . . . . ?
Zn1 N3 C6 C5 -0.1(2) . . . . ?
Zn1 N3 C7 C8 -55.3(4) . . . . ?
Zn1 N3 C7 C14 66.2(3) . . . . ?
N1 C1 C2 N2 -2.1(3) . . . . ?
N1 C1 C2 C3 177.9(3) . . . . ?
N1 C15 C16 C17 -106.7(3) . . . . ?
N1 C15 C16 C21 73.5(3) . . . . ?
N2 C2 C3 C4 0.6(3) . . . . ?
N2 C5 C6 N3 4.5(4) . . . . ?
N3 C7 C8 C9 -127.4(3) . . . . ?
N3 C7 C8 C13 53.2(3) . . . . ?
C1 N1 C15 C16 135.0(2) . . . . ?
C1 N1 C15 C22 -100.8(3) . . . . ?
C1 C2 C3 C4 -179.5(3) . . . . ?
C2 N2 C5 C4 -0.3(3) . . . . ?
C2 N2 C5 C6 175.4(2) . . . . ?
C2 C3 C4 C5 -0.7(3) . . . . ?
C3 C4 C5 N2 0.6(3) . . . . ?
C3 C4 C5 C6 -174.6(2) . . . . ?
C4 C5 C6 N3 179.3(3) . . . . ?
C5 N2 C2 C1 179.9(2) . . . . ?
C5 N2 C2 C3 -0.2(3) . . . . ?
C6 N3 C7 C8 116.7(2) . . . . ?
C6 N3 C7 C14 -121.7(3) . . . . ?
C7 N3 C6 C5 -175.5(2) . . . . ?
C7 C8 C9 C10 -179.2(2) . . . . ?
C7 C8 C13 C12 179.9(2) . . . . ?
C8 C9 C10 C11 -0.8(4) . . . . ?
C9 C8 C13 C12 0.5(4) . . . . ?
C9 C10 C11 C12 0.8(4) . . . . ?
C10 C11 C12 C13 -0.1(4) . . . . ?
C11 C12 C13 C8 -0.6(4) . . . . ?
C13 C8 C9 C10 0.2(4) . . . . ?
C14 C7 C8 C9 112.9(3) . . . . ?
C14 C7 C8 C13 -66.5(3) . . . . ?
C15 N1 C1 C2 175.4(2) . . . . ?
C15 C16 C17 C18 179.8(2) . . . . ?
C15 C16 C21 C20 -178.5(2) . . . . ?
C16 C17 C18 C19 -1.2(4) . . . . ?
C17 C16 C21 C20 1.7(4) . . . . ?
C17 C18 C19 C20 1.4(4) . . . . ?
C18 C19 C20 C21 -0.1(4) . . . . ?
C19 C20 C21 C16 -1.5(4) . . . . ?
C21 C16 C17 C18 -0.4(4) . . . . ?
C22 C15 C16 C17 131.5(3) . . . . ?
C22 C15 C16 C21 -48.3(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.88(3)
2 0.12(3)

_vrf_PLAT051_L1ZnL1              
;
RESPONSE:
Due to slightly different atomic scattering factors employed 
by CHECKCIF and SHELXL.
;


####################################################################### 
# 
# 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_comp8
_database_code_depnum_ccdc_archive 'CCDC 1850466'
_audit_update_record             
;
2018-06-19 deposited with the CCDC.
2018-10-08 downloaded from the CCDC.
;
_vrf_PLAT084_comp8               
;
RESPONSE:
High amount of disorder due to the flexibility 
of the aminoethylene and ethyl substituent, which in 
turn causes different orientations of the SiMe3 group. I/sigma vs 
resolution plot show a drastic drop at from 18 at 1.5 Ang to
7 at 1.2 Ang. All reflections with resolution < 1.2 Ang have
I/sigma <5, all reflections with resolution <0.9 Ang have
I/sigma <3.
;

_vrf_PLAT922_comp8               
;
RESPONSE:
R1, wR2, S and fcf found in the CIF were the values included by 
SHELXTL upon CIF generation. Differences arise most likely from
slightly different scattering factors used between CHECKCIF and
SHELXL for Ga radiation.
;
_vrf_PLAT923_comp8               
;
RESPONSE:
See PLAT922.
;

_audit_creation_date             2017-11-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H47 N3 O Zn'
_chemical_formula_sum            'C25 H47 N3 O Zn'
_chemical_formula_weight         471.02
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'

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

_cell_length_a                   9.9872(6)
_cell_length_b                   24.3367(16)
_cell_length_c                   11.7387(7)
_cell_angle_alpha                90
_cell_angle_beta                 102.843(2)
_cell_angle_gamma                90
_cell_volume                     2781.8(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9837
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      71.38
_cell_measurement_theta_min      5.30
_shelx_estimated_absorpt_T_max   0.923
_shelx_estimated_absorpt_T_min   0.813
_exptl_absorpt_coefficient_mu    1.350
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.6732
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/2 (Bruker,2014/2) was used for absorption correction. wR2(int) was 0.1262 before and 0.0413 after correction. The Ratio of minimum to maximum transmission is 0.8888. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.125
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0454
_diffrn_reflns_av_unetI/netI     0.0356
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            31767
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.276
_diffrn_reflns_theta_min         5.306
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'Microfocus Source'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4211
_reflns_number_total             5351
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       
'APEX 2 (2013) Bruker AXS Inc., Madison, WI 53719-1173.'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.709
_refine_diff_density_min         -1.162
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.271
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     410
_refine_ls_number_reflns         5351
_refine_ls_number_restraints     272
_refine_ls_R_factor_all          0.0882
_refine_ls_R_factor_gt           0.0586
_refine_ls_restrained_S_all      1.275
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1793P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1964
_refine_ls_wR_factor_ref         0.2791
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C18A-N2A \\sim C18B-N2B \\sim C19A-N2A \\sim C19B-N2B
 with sigma of 0.001
 C18A-C19A \\sim C18B-C19B
 with sigma of 0.02
 C17A-N2A \\sim C17B-N2B
 with sigma of 0.001
 C16A-C17A \\sim C16B-C17B
 with sigma of 0.001
 N1-C16A \\sim N1-C16B
 with sigma of 0.001
 N1-C17A \\sim N1-C17B
 with sigma of 0.02
 N2A-C16A \\sim N2B-C16B
 with sigma of 0.02
 C8A-C9A \\sim C8A-C10A \\sim C8A-C11A \\sim C8B-C9B \\sim C8B-C10B \\sim
C8B-C11B
 with sigma of 0.001
 C9A-C10A \\sim C10A-C11A \\sim C11A-C9A \\sim C9B-C10B \\sim C10B-C11B \\sim
C11B-C9B
 with sigma of 0.02
 C4-C8A \\sim C4-C8B
 with sigma of 0.001
 C12A-C13A \\sim C12A-C14A \\sim C12A-C15A \\sim C12B-C13B \\sim C12B-C14B
\\sim C12B-C15B
 with sigma of 0.001
 C13A-C14A \\sim C14A-C15A \\sim C15A-C13A \\sim C13B-C14B \\sim C14B-C15B
\\sim C15B-C13B
 with sigma of 0.02
 C6-C12A \\sim C6-C12B
 with sigma of 0.001
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 0.8A with sigma of 0.002 and
sigma for terminal atoms of 0.002
4. Rigid body (RIGU) restrains
 C16A, C17A, C18A, C19A, C16B, C17B, C18B, C19B, N2A, N2B, N1
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C8A, C9A, C10A, C11A, C8B, C9B, C10B, C11B
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C12A, C13A, C14A, C15A, C12B, C13B, C14B, C15B
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
5. Others
 Sof(N2B)=Sof(C19B)=Sof(H19D)=Sof(H19E)=Sof(H19F)=Sof(C18B)=Sof(H18D)=
 Sof(H18E)=Sof(H18F)=Sof(C17B)=Sof(H17C)=Sof(H17D)=Sof(C16B)=Sof(H16C)=
 Sof(H16D)=1-FVAR(1)
 Sof(C16A)=Sof(H16A)=Sof(H16B)=Sof(C17A)=Sof(H17A)=Sof(H17B)=Sof(N2A)=
 Sof(C18A)=Sof(H18A)=Sof(H18B)=Sof(H18C)=Sof(C19A)=Sof(H19A)=Sof(H19B)=
 Sof(H19C)=FVAR(1)
 Sof(C11B)=Sof(H11D)=Sof(H11E)=Sof(H11F)=Sof(C10B)=Sof(H10D)=Sof(H10E)=
 Sof(H10F)=Sof(C9B)=Sof(H9BA)=Sof(H9BB)=Sof(H9BC)=Sof(C8B)=1-FVAR(2)
 Sof(C8A)=Sof(C9A)=Sof(H9AA)=Sof(H9AB)=Sof(H9AC)=Sof(C10A)=Sof(H10A)=Sof(H10B)=
 Sof(H10C)=Sof(C11A)=Sof(H11A)=Sof(H11B)=Sof(H11C)=FVAR(2)
 Sof(C15B)=Sof(H15D)=Sof(H15E)=Sof(H15F)=Sof(C12B)=Sof(C13B)=Sof(H13D)=
 Sof(H13E)=Sof(H13F)=Sof(C14B)=Sof(H14D)=Sof(H14E)=Sof(H14F)=1-FVAR(3)
 Sof(C12A)=Sof(C13A)=Sof(H13A)=Sof(H13B)=Sof(H13C)=Sof(C14A)=Sof(H14A)=
 Sof(H14B)=Sof(H14C)=Sof(C15A)=Sof(H15A)=Sof(H15B)=Sof(H15C)=FVAR(3)
6.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C20(H20A,H20B), C21(H21A,H21B), C24(H24A,H24B), C16A(H16A,H16B),
 C17A(H17A,H17B), C17B(H17C,H17D), C16B(H16C,H16D)
6.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5)
6.c Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C25(H25A,H25B,H25C), C18A(H18A,H18B,
 H18C), C19A(H19A,H19B,H19C), C19B(H19D,H19E,H19F), C18B(H18D,H18E,H18F),
 C9A(H9AA,H9AB,H9AC), C10A(H10A,H10B,H10C), C11A(H11A,H11B,H11C), C11B(H11D,
 H11E,H11F), C10B(H10D,H10E,H10F), C9B(H9BA,H9BB,H9BC), C13A(H13A,H13B,H13C),
 C14A(H14A,H14B,H14C), C15A(H15A,H15B,H15C), C15B(H15D,H15E,H15F), C13B(H13D,
 H13E,H13F), C14B(H14D,H14E,H14F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.22689(4) 0.60197(2) 0.44101(4) 0.0499(3) Uani 1 1 d . U . . .
O1 O 0.3171(2) 0.55962(10) 0.57861(18) 0.0539(6) Uani 1 1 d . U . . .
N1 N 0.4198(3) 0.61764(11) 0.3907(2) 0.0456(6) Uani 1 1 d D U . . .
N3 N 0.1988(3) 0.54025(11) 0.3057(2) 0.0545(7) Uani 1 1 d . U . . .
C1 C 0.5330(3) 0.59206(14) 0.4806(3) 0.0512(8) Uani 1 1 d . U . . .
H1A H 0.6223 0.6039 0.4653 0.061 Uiso 1 1 calc R . . . .
H1B H 0.5273 0.5516 0.4715 0.061 Uiso 1 1 calc R . . . .
C2 C 0.5303(4) 0.60625(12) 0.6045(3) 0.0484(8) Uani 1 1 d . U . . .
C3 C 0.6405(3) 0.63300(14) 0.6762(3) 0.0555(8) Uani 1 1 d . U . . .
H3 H 0.7123 0.6466 0.6429 0.067 Uiso 1 1 calc R . . . .
C4 C 0.6490(3) 0.64052(14) 0.7944(3) 0.0584(8) Uani 1 1 d D U . . .
C5 C 0.5417(4) 0.61876(16) 0.8389(3) 0.0615(9) Uani 1 1 d . U . . .
H5 H 0.5461 0.6225 0.9202 0.074 Uiso 1 1 calc R . . . .
C6 C 0.4278(4) 0.59175(14) 0.7705(3) 0.0548(8) Uani 1 1 d D U . . .
C7 C 0.4207(3) 0.58544(13) 0.6503(3) 0.0473(7) Uani 1 1 d . U . . .
C20 C 0.4076(4) 0.58722(14) 0.2781(3) 0.0552(8) Uani 1 1 d . U . . .
H20A H 0.5004 0.5810 0.2635 0.066 Uiso 1 1 calc R . . . .
H20B H 0.3549 0.6097 0.2130 0.066 Uiso 1 1 calc R . . . .
C21 C 0.3364(4) 0.53264(14) 0.2814(3) 0.0595(8) Uani 1 1 d . U . . .
H21A H 0.3276 0.5138 0.2054 0.071 Uiso 1 1 calc R . . . .
H21B H 0.3925 0.5091 0.3427 0.071 Uiso 1 1 calc R . . . .
C22 C 0.0989(4) 0.55845(18) 0.1999(3) 0.0753(11) Uani 1 1 d . U . . .
H22A H 0.0118 0.5678 0.2204 0.113 Uiso 1 1 calc GR . . . .
H22B H 0.0838 0.5288 0.1420 0.113 Uiso 1 1 calc GR . . . .
H22C H 0.1349 0.5908 0.1671 0.113 Uiso 1 1 calc GR . . . .
C23 C 0.1512(4) 0.48902(15) 0.3512(4) 0.0760(11) Uani 1 1 d . U . . .
H23A H 0.2093 0.4808 0.4282 0.114 Uiso 1 1 calc GR . . . .
H23B H 0.1569 0.4587 0.2975 0.114 Uiso 1 1 calc GR . . . .
H23C H 0.0558 0.4935 0.3581 0.114 Uiso 1 1 calc GR . . . .
C24 C 0.0641(4) 0.64975(16) 0.4277(4) 0.0775(12) Uani 1 1 d . U . . .
H24A H 0.0893 0.6804 0.4838 0.093 Uiso 1 1 calc R . . . .
H24B H 0.0429 0.6659 0.3483 0.093 Uiso 1 1 calc R . . . .
C25 C -0.0667(6) 0.6236(3) 0.4489(7) 0.127(2) Uani 1 1 d . U . . .
H25A H -0.1114 0.6025 0.3797 0.191 Uiso 1 1 calc GR . . . .
H25B H -0.1290 0.6524 0.4641 0.191 Uiso 1 1 calc GR . . . .
H25C H -0.0437 0.5989 0.5165 0.191 Uiso 1 1 calc GR . . . .
C16A C 0.4533(18) 0.6771(3) 0.3858(17) 0.0553(17) Uani 0.408(11) 1 d D U P A 1
H16A H 0.5403 0.6807 0.3591 0.066 Uiso 0.408(11) 1 calc R . P A 1
H16B H 0.4691 0.6924 0.4658 0.066 Uiso 0.408(11) 1 calc R . P A 1
C17A C 0.344(2) 0.7114(6) 0.3060(9) 0.0655(13) Uani 0.408(11) 1 d D U P A 1
H17A H 0.2546 0.7043 0.3269 0.079 Uiso 0.408(11) 1 calc R . P A 1
H17B H 0.3659 0.7507 0.3219 0.079 Uiso 0.408(11) 1 calc R . P A 1
N2A N 0.3270(11) 0.7018(6) 0.1797(9) 0.0697(17) Uani 0.408(11) 1 d D U P A 1
C18A C 0.2042(13) 0.7327(6) 0.1233(13) 0.094(2) Uani 0.408(11) 1 d D U P A 1
H18A H 0.1224 0.7147 0.1391 0.141 Uiso 0.408(11) 1 calc GR . P A 1
H18B H 0.1976 0.7340 0.0388 0.141 Uiso 0.408(11) 1 calc GR . P A 1
H18C H 0.2105 0.7703 0.1544 0.141 Uiso 0.408(11) 1 calc GR . P A 1
C19A C 0.4482(14) 0.7208(8) 0.1400(14) 0.099(2) Uani 0.408(11) 1 d D U P A 1
H19A H 0.4795 0.7558 0.1778 0.149 Uiso 0.408(11) 1 calc GR . P A 1
H19B H 0.4245 0.7259 0.0550 0.149 Uiso 0.408(11) 1 calc GR . P A 1
H19C H 0.5217 0.6935 0.1605 0.149 Uiso 0.408(11) 1 calc GR . P A 1
N2B N 0.2869(8) 0.7076(4) 0.1956(6) 0.0698(16) Uani 0.592(11) 1 d D U P A 2
C19B C 0.3807(12) 0.7304(5) 0.1279(8) 0.099(2) Uani 0.592(11) 1 d D U P A 2
H19D H 0.3432 0.7240 0.0445 0.149 Uiso 0.592(11) 1 calc GR . P A 2
H19E H 0.4705 0.7124 0.1514 0.149 Uiso 0.592(11) 1 calc GR . P A 2
H19F H 0.3911 0.7700 0.1425 0.149 Uiso 0.592(11) 1 calc GR . P A 2
C18B C 0.1503(10) 0.7324(4) 0.1599(9) 0.094(2) Uani 0.592(11) 1 d D U P A 2
H18D H 0.1562 0.7717 0.1786 0.141 Uiso 0.592(11) 1 calc GR . P A 2
H18E H 0.0874 0.7146 0.2016 0.141 Uiso 0.592(11) 1 calc GR . P A 2
H18F H 0.1161 0.7276 0.0755 0.141 Uiso 0.592(11) 1 calc GR . P A 2
C17B C 0.3459(16) 0.7142(4) 0.3215(7) 0.0650(12) Uani 0.592(11) 1 d D U P A 2
H17C H 0.2714 0.7093 0.3639 0.078 Uiso 0.592(11) 1 calc R . P A 2
H17D H 0.3800 0.7523 0.3354 0.078 Uiso 0.592(11) 1 calc R . P A 2
C16B C 0.4625(12) 0.6752(2) 0.3744(12) 0.0554(16) Uani 0.592(11) 1 d D U P A 2
H16C H 0.5293 0.6747 0.3235 0.066 Uiso 0.592(11) 1 calc R . P A 2
H16D H 0.5104 0.6899 0.4513 0.066 Uiso 0.592(11) 1 calc R . P A 2
C8A C 0.7743(4) 0.66739(17) 0.8741(4) 0.0739(11) Uani 0.797(9) 1 d D U P B 1
C9A C 0.7272(6) 0.7127(3) 0.9464(7) 0.098(2) Uani 0.797(9) 1 d D U P B 1
H9AA H 0.6760 0.7405 0.8940 0.147 Uiso 0.797(9) 1 calc GR . P B 1
H9AB H 0.8075 0.7297 0.9974 0.147 Uiso 0.797(9) 1 calc GR . P B 1
H9AC H 0.6678 0.6968 0.9940 0.147 Uiso 0.797(9) 1 calc GR . P B 1
C10A C 0.8544(6) 0.6239(3) 0.9555(6) 0.0883(17) Uani 0.797(9) 1 d D U P B 1
H10A H 0.8056 0.6152 1.0170 0.132 Uiso 0.797(9) 1 calc GR . P B 1
H10B H 0.9461 0.6380 0.9910 0.132 Uiso 0.797(9) 1 calc GR . P B 1
H10C H 0.8629 0.5906 0.9106 0.132 Uiso 0.797(9) 1 calc GR . P B 1
C11A C 0.8738(6) 0.6928(3) 0.8073(6) 0.097(2) Uani 0.797(9) 1 d D U P B 1
H11A H 0.9059 0.6644 0.7605 0.146 Uiso 0.797(9) 1 calc GR . P B 1
H11B H 0.9525 0.7085 0.8629 0.146 Uiso 0.797(9) 1 calc GR . P B 1
H11C H 0.8269 0.7219 0.7558 0.146 Uiso 0.797(9) 1 calc GR . P B 1
C11B C 0.800(2) 0.7220(6) 0.8221(16) 0.086(4) Uani 0.203(9) 1 d D U P B 2
H11D H 0.7925 0.7144 0.7389 0.128 Uiso 0.203(9) 1 calc GR . P B 2
H11E H 0.8949 0.7325 0.8580 0.128 Uiso 0.203(9) 1 calc GR . P B 2
H11F H 0.7380 0.7521 0.8307 0.128 Uiso 0.203(9) 1 calc GR . P B 2
C10B C 0.8861(18) 0.6325(8) 0.904(2) 0.0881(19) Uani 0.203(9) 1 d D U P B 2
H10D H 0.8552 0.5942 0.9025 0.132 Uiso 0.203(9) 1 calc GR . P B 2
H10E H 0.9451 0.6406 0.9809 0.132 Uiso 0.203(9) 1 calc GR . P B 2
H10F H 0.9380 0.6381 0.8434 0.132 Uiso 0.203(9) 1 calc GR . P B 2
C9B C 0.735(2) 0.6881(10) 1.0001(13) 0.085(5) Uani 0.203(9) 1 d D U P B 2
H9BA H 0.6488 0.7090 0.9875 0.127 Uiso 0.203(9) 1 calc GR . P B 2
H9BB H 0.8107 0.7111 1.0413 0.127 Uiso 0.203(9) 1 calc GR . P B 2
H9BC H 0.7273 0.6554 1.0470 0.127 Uiso 0.203(9) 1 calc GR . P B 2
C8B C 0.7616(10) 0.6706(5) 0.8822(9) 0.0748(14) Uani 0.203(9) 1 d D U P B 2
C12A C 0.3108(6) 0.5693(3) 0.8239(7) 0.0641(11) Uani 0.538(18) 1 d D U P C 1
C13A C 0.3330(16) 0.5850(6) 0.9542(8) 0.080(2) Uani 0.538(18) 1 d D U P C 1
H13A H 0.4253 0.5739 0.9955 0.120 Uiso 0.538(18) 1 calc GR . P C 1
H13B H 0.2645 0.5663 0.9886 0.120 Uiso 0.538(18) 1 calc GR . P C 1
H13C H 0.3232 0.6249 0.9613 0.120 Uiso 0.538(18) 1 calc GR . P C 1
C14A C 0.2943(17) 0.5062(3) 0.8163(12) 0.069(2) Uani 0.538(18) 1 d D U P C 1
H14A H 0.2809 0.4946 0.7346 0.104 Uiso 0.538(18) 1 calc GR . P C 1
H14B H 0.2145 0.4953 0.8468 0.104 Uiso 0.538(18) 1 calc GR . P C 1
H14C H 0.3770 0.4888 0.8627 0.104 Uiso 0.538(18) 1 calc GR . P C 1
C15A C 0.1782(9) 0.5975(4) 0.7563(10) 0.0649(17) Uani 0.538(18) 1 d D U P C 1
H15A H 0.1960 0.6366 0.7470 0.097 Uiso 0.538(18) 1 calc GR . P C 1
H15B H 0.1058 0.5933 0.7999 0.097 Uiso 0.538(18) 1 calc GR . P C 1
H15C H 0.1488 0.5804 0.6792 0.097 Uiso 0.538(18) 1 calc GR . P C 1
C15B C 0.1776(11) 0.5957(5) 0.7961(12) 0.0666(18) Uani 0.462(18) 1 d D U P C 2
H15D H 0.1863 0.6339 0.8232 0.100 Uiso 0.462(18) 1 calc GR . P C 2
H15E H 0.1116 0.5764 0.8323 0.100 Uiso 0.462(18) 1 calc GR . P C 2
H15F H 0.1453 0.5949 0.7109 0.100 Uiso 0.462(18) 1 calc GR . P C 2
C12B C 0.3188(7) 0.5671(3) 0.8305(8) 0.0641(11) Uani 0.462(18) 1 d D U P C 2
C13B C 0.3579(18) 0.5682(7) 0.9654(8) 0.079(2) Uani 0.462(18) 1 d D U P C 2
H13D H 0.4509 0.5535 0.9927 0.119 Uiso 0.462(18) 1 calc GR . P C 2
H13E H 0.2928 0.5457 0.9964 0.119 Uiso 0.462(18) 1 calc GR . P C 2
H13F H 0.3547 0.6061 0.9927 0.119 Uiso 0.462(18) 1 calc GR . P C 2
C14B C 0.308(2) 0.5063(4) 0.7917(13) 0.069(2) Uani 0.462(18) 1 d D U P C 2
H14D H 0.2781 0.5044 0.7064 0.103 Uiso 0.462(18) 1 calc GR . P C 2
H14E H 0.2412 0.4873 0.8275 0.103 Uiso 0.462(18) 1 calc GR . P C 2
H14F H 0.3980 0.4886 0.8164 0.103 Uiso 0.462(18) 1 calc GR . P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 1.959(2) . ?
Zn1 N1 2.171(3) . ?
Zn1 N3 2.158(3) . ?
Zn1 C24 1.977(4) . ?
O1 C7 1.337(4) . ?
N1 C1 1.500(4) . ?
N1 C20 1.496(4) . ?
N1 C16A 1.489(4) . ?
N1 C16B 1.489(4) . ?
N3 C21 1.477(4) . ?
N3 C22 1.477(4) . ?
N3 C23 1.476(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.501(5) . ?
C2 C3 1.390(5) . ?
C2 C7 1.417(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.383(5) . ?
C4 C5 1.397(5) . ?
C4 C8A 1.532(5) . ?
C4 C8B 1.532(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.401(5) . ?
C6 C7 1.405(5) . ?
C6 C12A 1.544(5) . ?
C6 C12B 1.544(5) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.511(5) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.522(7) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C16A H16A 0.9900 . ?
C16A H16B 0.9900 . ?
C16A C17A 1.523(5) . ?
C17A H17A 0.9900 . ?
C17A H17B 0.9900 . ?
C17A N2A 1.473(6) . ?
N2A C18A 1.466(4) . ?
N2A C19A 1.466(4) . ?
C18A H18A 0.9800 . ?
C18A H18B 0.9800 . ?
C18A H18C 0.9800 . ?
C19A H19A 0.9800 . ?
C19A H19B 0.9800 . ?
C19A H19C 0.9800 . ?
N2B C19B 1.466(4) . ?
N2B C18B 1.466(4) . ?
N2B C17B 1.473(6) . ?
C19B H19D 0.9800 . ?
C19B H19E 0.9800 . ?
C19B H19F 0.9800 . ?
C18B H18D 0.9800 . ?
C18B H18E 0.9800 . ?
C18B H18F 0.9800 . ?
C17B H17C 0.9900 . ?
C17B H17D 0.9900 . ?
C17B C16B 1.523(5) . ?
C16B H16C 0.9900 . ?
C16B H16D 0.9900 . ?
C8A C9A 1.527(3) . ?
C8A C10A 1.527(3) . ?
C8A C11A 1.527(4) . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
C10A H10A 0.9800 . ?
C10A H10B 0.9800 . ?
C10A H10C 0.9800 . ?
C11A H11A 0.9800 . ?
C11A H11B 0.9800 . ?
C11A H11C 0.9800 . ?
C11B H11D 0.9800 . ?
C11B H11E 0.9800 . ?
C11B H11F 0.9800 . ?
C11B C8B 1.527(4) . ?
C10B H10D 0.9800 . ?
C10B H10E 0.9800 . ?
C10B H10F 0.9800 . ?
C10B C8B 1.527(4) . ?
C9B H9BA 0.9800 . ?
C9B H9BB 0.9800 . ?
C9B H9BC 0.9800 . ?
C9B C8B 1.527(4) . ?
C12A C13A 1.544(3) . ?
C12A C14A 1.544(3) . ?
C12A C15A 1.544(3) . ?
C13A H13A 0.9800 . ?
C13A H13B 0.9800 . ?
C13A H13C 0.9800 . ?
C14A H14A 0.9800 . ?
C14A H14B 0.9800 . ?
C14A H14C 0.9800 . ?
C15A H15A 0.9800 . ?
C15A H15B 0.9800 . ?
C15A H15C 0.9800 . ?
C15B H15D 0.9800 . ?
C15B H15E 0.9800 . ?
C15B H15F 0.9800 . ?
C15B C12B 1.544(3) . ?
C12B C13B 1.544(3) . ?
C12B C14B 1.544(3) . ?
C13B H13D 0.9800 . ?
C13B H13E 0.9800 . ?
C13B H13F 0.9800 . ?
C14B H14D 0.9800 . ?
C14B H14E 0.9800 . ?
C14B H14F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 N1 92.50(10) . . ?
O1 Zn1 N3 101.62(10) . . ?
O1 Zn1 C24 126.44(16) . . ?
N3 Zn1 N1 84.27(10) . . ?
C24 Zn1 N1 129.75(15) . . ?
C24 Zn1 N3 112.40(16) . . ?
C7 O1 Zn1 114.9(2) . . ?
C1 N1 Zn1 108.16(19) . . ?
C20 N1 Zn1 104.52(19) . . ?
C20 N1 C1 108.5(3) . . ?
C16A N1 Zn1 113.7(10) . . ?
C16A N1 C1 106.8(5) . . ?
C16A N1 C20 114.9(9) . . ?
C16B N1 Zn1 119.8(6) . . ?
C16B N1 C1 106.7(4) . . ?
C16B N1 C20 108.8(6) . . ?
C21 N3 Zn1 104.8(2) . . ?
C21 N3 C22 111.0(3) . . ?
C22 N3 Zn1 111.3(2) . . ?
C23 N3 Zn1 108.7(2) . . ?
C23 N3 C21 110.6(3) . . ?
C23 N3 C22 110.2(3) . . ?
N1 C1 H1A 108.7 . . ?
N1 C1 H1B 108.7 . . ?
N1 C1 C2 114.4(3) . . ?
H1A C1 H1B 107.6 . . ?
C2 C1 H1A 108.7 . . ?
C2 C1 H1B 108.7 . . ?
C3 C2 C1 120.8(3) . . ?
C3 C2 C7 120.8(3) . . ?
C7 C2 C1 117.9(3) . . ?
C2 C3 H3 118.9 . . ?
C4 C3 C2 122.3(3) . . ?
C4 C3 H3 118.9 . . ?
C3 C4 C5 116.3(3) . . ?
C3 C4 C8A 122.0(3) . . ?
C3 C4 C8B 127.6(6) . . ?
C5 C4 C8A 121.6(3) . . ?
C5 C4 C8B 116.0(6) . . ?
C4 C5 H5 118.1 . . ?
C4 C5 C6 123.8(3) . . ?
C6 C5 H5 118.1 . . ?
C5 C6 C7 118.7(3) . . ?
C5 C6 C12A 121.6(4) . . ?
C5 C6 C12B 119.0(5) . . ?
C7 C6 C12A 119.7(4) . . ?
C7 C6 C12B 122.1(5) . . ?
O1 C7 C2 119.0(3) . . ?
O1 C7 C6 122.9(3) . . ?
C6 C7 C2 118.1(3) . . ?
N1 C20 H20A 109.4 . . ?
N1 C20 H20B 109.4 . . ?
N1 C20 C21 111.0(3) . . ?
H20A C20 H20B 108.0 . . ?
C21 C20 H20A 109.4 . . ?
C21 C20 H20B 109.4 . . ?
N3 C21 C20 111.0(3) . . ?
N3 C21 H21A 109.4 . . ?
N3 C21 H21B 109.4 . . ?
C20 C21 H21A 109.4 . . ?
C20 C21 H21B 109.4 . . ?
H21A C21 H21B 108.0 . . ?
N3 C22 H22A 109.5 . . ?
N3 C22 H22B 109.5 . . ?
N3 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N3 C23 H23A 109.5 . . ?
N3 C23 H23B 109.5 . . ?
N3 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Zn1 C24 H24A 107.9 . . ?
Zn1 C24 H24B 107.9 . . ?
H24A C24 H24B 107.2 . . ?
C25 C24 Zn1 117.5(4) . . ?
C25 C24 H24A 107.9 . . ?
C25 C24 H24B 107.9 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N1 C16A H16A 108.6 . . ?
N1 C16A H16B 108.6 . . ?
N1 C16A C17A 114.8(8) . . ?
H16A C16A H16B 107.5 . . ?
C17A C16A H16A 108.6 . . ?
C17A C16A H16B 108.6 . . ?
C16A C17A H17A 108.3 . . ?
C16A C17A H17B 108.3 . . ?
H17A C17A H17B 107.4 . . ?
N2A C17A C16A 115.9(9) . . ?
N2A C17A H17A 108.3 . . ?
N2A C17A H17B 108.3 . . ?
C18A N2A C17A 105.6(10) . . ?
C18A N2A C19A 111.2(8) . . ?
C19A N2A C17A 110.7(14) . . ?
N2A C18A H18A 109.5 . . ?
N2A C18A H18B 109.5 . . ?
N2A C18A H18C 109.5 . . ?
H18A C18A H18B 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
N2A C19A H19A 109.5 . . ?
N2A C19A H19B 109.5 . . ?
N2A C19A H19C 109.5 . . ?
H19A C19A H19B 109.5 . . ?
H19A C19A H19C 109.5 . . ?
H19B C19A H19C 109.5 . . ?
C19B N2B C18B 110.8(6) . . ?
C19B N2B C17B 110.0(9) . . ?
C18B N2B C17B 112.4(7) . . ?
N2B C19B H19D 109.5 . . ?
N2B C19B H19E 109.5 . . ?
N2B C19B H19F 109.5 . . ?
H19D C19B H19E 109.5 . . ?
H19D C19B H19F 109.5 . . ?
H19E C19B H19F 109.5 . . ?
N2B C18B H18D 109.5 . . ?
N2B C18B H18E 109.5 . . ?
N2B C18B H18F 109.5 . . ?
H18D C18B H18E 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 109.5 . . ?
N2B C17B H17C 108.3 . . ?
N2B C17B H17D 108.3 . . ?
N2B C17B C16B 116.1(6) . . ?
H17C C17B H17D 107.4 . . ?
C16B C17B H17C 108.3 . . ?
C16B C17B H17D 108.3 . . ?
N1 C16B C17B 115.0(6) . . ?
N1 C16B H16C 108.5 . . ?
N1 C16B H16D 108.5 . . ?
C17B C16B H16C 108.5 . . ?
C17B C16B H16D 108.5 . . ?
H16C C16B H16D 107.5 . . ?
C9A C8A C4 109.7(4) . . ?
C9A C8A C10A 109.7(4) . . ?
C9A C8A C11A 108.0(4) . . ?
C10A C8A C4 109.2(4) . . ?
C11A C8A C4 113.3(4) . . ?
C11A C8A C10A 107.0(4) . . ?
C8A C9A H9AA 109.5 . . ?
C8A C9A H9AB 109.5 . . ?
C8A C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C8A C10A H10A 109.5 . . ?
C8A C10A H10B 109.5 . . ?
C8A C10A H10C 109.5 . . ?
H10A C10A H10B 109.5 . . ?
H10A C10A H10C 109.5 . . ?
H10B C10A H10C 109.5 . . ?
C8A C11A H11A 109.5 . . ?
C8A C11A H11B 109.5 . . ?
C8A C11A H11C 109.5 . . ?
H11A C11A H11B 109.5 . . ?
H11A C11A H11C 109.5 . . ?
H11B C11A H11C 109.5 . . ?
H11D C11B H11E 109.5 . . ?
H11D C11B H11F 109.5 . . ?
H11E C11B H11F 109.5 . . ?
C8B C11B H11D 109.5 . . ?
C8B C11B H11E 109.5 . . ?
C8B C11B H11F 109.5 . . ?
H10D C10B H10E 109.5 . . ?
H10D C10B H10F 109.5 . . ?
H10E C10B H10F 109.5 . . ?
C8B C10B H10D 109.5 . . ?
C8B C10B H10E 109.5 . . ?
C8B C10B H10F 109.5 . . ?
H9BA C9B H9BB 109.5 . . ?
H9BA C9B H9BC 109.5 . . ?
H9BB C9B H9BC 109.5 . . ?
C8B C9B H9BA 109.5 . . ?
C8B C9B H9BB 109.5 . . ?
C8B C9B H9BC 109.5 . . ?
C11B C8B C4 107.7(9) . . ?
C11B C8B C10B 107.2(8) . . ?
C11B C8B C9B 107.7(8) . . ?
C10B C8B C4 105.7(11) . . ?
C9B C8B C4 119.5(11) . . ?
C9B C8B C10B 108.5(8) . . ?
C6 C12A C13A 111.1(8) . . ?
C14A C12A C6 114.1(8) . . ?
C14A C12A C13A 107.1(6) . . ?
C14A C12A C15A 110.1(6) . . ?
C15A C12A C6 105.9(6) . . ?
C15A C12A C13A 108.5(6) . . ?
C12A C13A H13A 109.5 . . ?
C12A C13A H13B 109.5 . . ?
C12A C13A H13C 109.5 . . ?
H13A C13A H13B 109.5 . . ?
H13A C13A H13C 109.5 . . ?
H13B C13A H13C 109.5 . . ?
C12A C14A H14A 109.5 . . ?
C12A C14A H14B 109.5 . . ?
C12A C14A H14C 109.5 . . ?
H14A C14A H14B 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
C12A C15A H15A 109.5 . . ?
C12A C15A H15B 109.5 . . ?
C12A C15A H15C 109.5 . . ?
H15A C15A H15B 109.5 . . ?
H15A C15A H15C 109.5 . . ?
H15B C15A H15C 109.5 . . ?
H15D C15B H15E 109.5 . . ?
H15D C15B H15F 109.5 . . ?
H15E C15B H15F 109.5 . . ?
C12B C15B H15D 109.5 . . ?
C12B C15B H15E 109.5 . . ?
C12B C15B H15F 109.5 . . ?
C6 C12B C13B 114.7(9) . . ?
C15B C12B C6 113.6(7) . . ?
C15B C12B C13B 105.5(6) . . ?
C14B C12B C6 104.4(9) . . ?
C14B C12B C15B 110.8(7) . . ?
C14B C12B C13B 107.8(7) . . ?
C12B C13B H13D 109.5 . . ?
C12B C13B H13E 109.5 . . ?
C12B C13B H13F 109.5 . . ?
H13D C13B H13E 109.5 . . ?
H13D C13B H13F 109.5 . . ?
H13E C13B H13F 109.5 . . ?
C12B C14B H14D 109.5 . . ?
C12B C14B H14E 109.5 . . ?
C12B C14B H14F 109.5 . . ?
H14D C14B H14E 109.5 . . ?
H14D C14B H14F 109.5 . . ?
H14E C14B H14F 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
