# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_5b
_database_code_depnum_ccdc_archive 'CCDC 2211702'
loop_
_audit_author_name
_audit_author_address
'Andreas Phanopoulos'
;Imperial College London
United Kingdom
;
_audit_update_record             
;
2022-10-07 deposited with the CCDC.	2023-01-09 downloaded from the CCDC.
;
_audit_creation_date             2022-10-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
a.phanopoulos11@imperial.ac.uk
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H50 N2 Zn'
_chemical_formula_sum            'C34 H50 N2 Zn'
_chemical_formula_weight         552.13
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C34 H50 N2 Zn1'
_chemical_oxdiff_usercomment     AV029
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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           61
_space_group_name_H-M_alt        'P b c a'
_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'
'-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                   15.0449(2)
_cell_length_b                   16.2449(2)
_cell_length_c                   26.5593(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6491.17(14)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    16785
_cell_measurement_temperature    173.00(14)
_cell_measurement_theta_max      73.6310
_cell_measurement_theta_min      4.3070
_shelx_estimated_absorpt_T_max   0.948
_shelx_estimated_absorpt_T_min   0.909
_exptl_absorpt_coefficient_mu    1.199
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83859
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.130
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2384
_exptl_crystal_preparation       'DippZnH + methylene cyclobutane'
_exptl_crystal_recrystallization_method 'Crystallised from pentane'
_exptl_crystal_size_max          0.0811
_exptl_crystal_size_mid          0.0688
_exptl_crystal_size_min          0.0448
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0319
_diffrn_reflns_av_unetI/netI     0.0198
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            36227
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.727
_diffrn_reflns_theta_min         3.328
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.00(14)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4115
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -72.00  34.00   1.00    3.96    --  -42.36  77.00 -60.00  106
  2  ω    -71.00  30.00   1.00    3.96    --  -42.36  57.00-150.00  101
  3  ω    -71.00  30.00   1.00    3.96    --  -42.36  57.00  90.00  101
  4  ω     30.00 132.00   1.00   10.05    --  105.75 -30.00 -90.00  102
  5  ω     93.00 178.00   1.00   10.05    --  105.75  30.00-120.00   85
  6  ω     65.00 122.00   1.00   10.05    --  105.75-125.00-120.00   57
  7  ω     43.00 109.00   1.00   10.05    --  105.75 -95.00 -30.00   66
  8  ω     33.00 132.00   1.00   10.05    --  105.75 -45.00-180.00   99
  9  ω     29.00 134.00   1.00   10.05    --  105.75 -30.00  60.00  105
 10  ω     30.00 127.00   1.00   10.05    --  105.75 -77.00  60.00   97
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0643802000
_diffrn_orient_matrix_UB_12      -0.0181980000
_diffrn_orient_matrix_UB_13      -0.0437244000
_diffrn_orient_matrix_UB_21      -0.0574655000
_diffrn_orient_matrix_UB_22      0.0743152000
_diffrn_orient_matrix_UB_23      0.0156162000
_diffrn_orient_matrix_UB_31      0.0549848000
_diffrn_orient_matrix_UB_32      0.0560661000
_diffrn_orient_matrix_UB_33      -0.0348160000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5624
_reflns_number_total             6480
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.316
_refine_diff_density_min         -0.548
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         6480
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0414
_refine_ls_R_factor_gt           0.0352
_refine_ls_restrained_S_all      1.039
_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)+(0.0517P)²+3.0368P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0941
_refine_ls_wR_factor_ref         0.1009
_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 Ternary CH refined with riding coordinates:
 C7(H7), C10(H10), C27(H27), C24(H24), C31(H31)
2.b Secondary CH2 refined with riding coordinates:
 C30(H30A,H30B), C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B)
2.c Aromatic/amide H refined with riding coordinates:
 C14(H14), C22(H22), C21(H21), C4(H4), C5(H5), C3(H3), C20(H20)
2.d Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C25(H25A,H25B,H25C), C11(H11A,H11B,
 H11C), C12(H12A,H12B,H12C), C26(H26A,H26B,H26C), C9(H9A,H9B,H9C), C8(H8A,H8B,
 H8C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.40634(2) 0.29744(2) 0.38985(2) 0.02734(9) Uani 1 1 d . . . . .
N2 N 0.31949(8) 0.33181(8) 0.33927(4) 0.0222(2) Uani 1 1 d . . . . .
N1 N 0.31825(8) 0.25385(8) 0.43838(5) 0.0241(3) Uani 1 1 d . . . . .
C18 C 0.35363(9) 0.36966(10) 0.29420(5) 0.0231(3) Uani 1 1 d . . . . .
C13 C 0.23128(10) 0.25626(9) 0.43141(5) 0.0233(3) Uani 1 1 d . . . . .
C1 C 0.35478(10) 0.21905(10) 0.48378(6) 0.0246(3) Uani 1 1 d . . . . .
C23 C 0.38313(10) 0.31970(10) 0.25437(6) 0.0268(3) Uani 1 1 d . . . . .
C15 C 0.23216(10) 0.32147(9) 0.34449(6) 0.0240(3) Uani 1 1 d . . . . .
C14 C 0.19194(10) 0.28706(9) 0.38736(6) 0.0255(3) Uani 1 1 d . . . . .
H14 H 0.128890 0.284249 0.386384 0.031 Uiso 1 1 calc R U . . .
C6 C 0.37642(11) 0.13481(10) 0.48458(6) 0.0291(3) Uani 1 1 d . . . . .
C22 C 0.42215(11) 0.35734(11) 0.21276(6) 0.0322(4) Uani 1 1 d . . . . .
H22 H 0.443188 0.324198 0.185811 0.039 Uiso 1 1 calc R U . . .
C19 C 0.36078(10) 0.45569(10) 0.29164(6) 0.0271(3) Uani 1 1 d . . . . .
C2 C 0.37438(11) 0.27037(10) 0.52470(6) 0.0288(3) Uani 1 1 d . . . . .
C16 C 0.16985(11) 0.22419(12) 0.47191(7) 0.0355(4) Uani 1 1 d . . . . .
H16A H 0.181181 0.165441 0.477293 0.053 Uiso 1 1 calc R U . . .
H16B H 0.107988 0.232033 0.461399 0.053 Uiso 1 1 calc R U . . .
H16C H 0.180542 0.254301 0.503303 0.053 Uiso 1 1 calc R U . . .
C21 C 0.43090(12) 0.44185(12) 0.20985(6) 0.0360(4) Uani 1 1 d . . . . .
H21 H 0.457972 0.466473 0.181260 0.043 Uiso 1 1 calc R U . . .
C4 C 0.44332(12) 0.15443(12) 0.56647(7) 0.0378(4) Uani 1 1 d . . . . .
H4 H 0.475091 0.132618 0.594356 0.045 Uiso 1 1 calc R U . . .
C5 C 0.42086(12) 0.10418(11) 0.52658(7) 0.0360(4) Uani 1 1 d . . . . .
H5 H 0.436035 0.047446 0.527788 0.043 Uiso 1 1 calc R U . . .
C3 C 0.41950(12) 0.23654(12) 0.56576(6) 0.0350(4) Uani 1 1 d . . . . .
H3 H 0.434046 0.270584 0.593654 0.042 Uiso 1 1 calc R U . . .
C7 C 0.34784(13) 0.36048(11) 0.52465(7) 0.0369(4) Uani 1 1 d . . . . .
H7 H 0.306457 0.368885 0.495638 0.044 Uiso 1 1 calc R U . . .
C10 C 0.35216(13) 0.07801(11) 0.44120(7) 0.0380(4) Uani 1 1 d . . . . .
H10 H 0.301883 0.104406 0.422602 0.046 Uiso 1 1 calc R U . . .
C27 C 0.37266(13) 0.22678(11) 0.25534(7) 0.0351(4) Uani 1 1 d . . . . .
H27 H 0.336215 0.212662 0.285614 0.042 Uiso 1 1 calc R U . . .
C20 C 0.39990(11) 0.49033(11) 0.24891(7) 0.0340(4) Uani 1 1 d . . . . .
H20 H 0.405339 0.548470 0.246620 0.041 Uiso 1 1 calc R U . . .
C24 C 0.32794(12) 0.51096(10) 0.33387(6) 0.0342(4) Uani 1 1 d . . . . .
H24 H 0.286776 0.477504 0.355202 0.041 Uiso 1 1 calc R U . . .
C17 C 0.17096(11) 0.34754(13) 0.30251(7) 0.0385(4) Uani 1 1 d . . . . .
H17A H 0.178586 0.406499 0.296016 0.058 Uiso 1 1 calc R U . . .
H17B H 0.109230 0.336676 0.312242 0.058 Uiso 1 1 calc R U . . .
H17C H 0.185253 0.316384 0.271967 0.058 Uiso 1 1 calc R U . . .
C31 C 0.58993(11) 0.36697(14) 0.38438(7) 0.0410(4) Uani 1 1 d . . . . .
H31 H 0.568224 0.416368 0.403187 0.049 Uiso 1 1 calc R U . . .
C30 C 0.53590(12) 0.29351(14) 0.40023(8) 0.0467(5) Uani 1 1 d . . . . .
H30A H 0.546827 0.284063 0.436530 0.056 Uiso 1 1 calc R U . . .
H30B H 0.559059 0.244890 0.381978 0.056 Uiso 1 1 calc R U . . .
C32 C 0.59808(12) 0.38921(15) 0.32856(8) 0.0465(5) Uani 1 1 d . . . . .
H32A H 0.558595 0.434796 0.317987 0.056 Uiso 1 1 calc R U . . .
H32B H 0.592220 0.341449 0.305649 0.056 Uiso 1 1 calc R U . . .
C33 C 0.69497(13) 0.41587(14) 0.33785(8) 0.0490(5) Uani 1 1 d . . . . .
H33A H 0.737477 0.395086 0.312391 0.059 Uiso 1 1 calc R U . . .
H33B H 0.702384 0.475779 0.343224 0.059 Uiso 1 1 calc R U . . .
C25 C 0.27558(16) 0.58481(13) 0.31452(8) 0.0515(5) Uani 1 1 d . . . . .
H25A H 0.315167 0.620987 0.295313 0.077 Uiso 1 1 calc R U . . .
H25B H 0.250670 0.615218 0.343098 0.077 Uiso 1 1 calc R U . . .
H25C H 0.227242 0.565705 0.292725 0.077 Uiso 1 1 calc R U . . .
C34 C 0.69316(13) 0.36555(15) 0.38645(8) 0.0473(5) Uani 1 1 d . . . . .
H34A H 0.718408 0.394731 0.415885 0.057 Uiso 1 1 calc R U . . .
H34B H 0.719102 0.309829 0.383013 0.057 Uiso 1 1 calc R U . . .
C11 C 0.42886(17) 0.06895(15) 0.40420(8) 0.0557(6) Uani 1 1 d . . . . .
H11A H 0.443908 0.123001 0.390200 0.083 Uiso 1 1 calc R U . . .
H11B H 0.411337 0.031779 0.376891 0.083 Uiso 1 1 calc R U . . .
H11C H 0.480703 0.046253 0.421706 0.083 Uiso 1 1 calc R U . . .
C12 C 0.32000(19) -0.00593(13) 0.45881(9) 0.0614(6) Uani 1 1 d . . . . .
H12A H 0.369199 -0.035526 0.474849 0.092 Uiso 1 1 calc R U . . .
H12B H 0.298522 -0.037542 0.429835 0.092 Uiso 1 1 calc R U . . .
H12C H 0.271566 0.001174 0.483097 0.092 Uiso 1 1 calc R U . . .
C26 C 0.40389(17) 0.53904(17) 0.36728(10) 0.0639(7) Uani 1 1 d . . . . .
H26A H 0.434925 0.490850 0.380826 0.096 Uiso 1 1 calc R U . . .
H26B H 0.380321 0.572106 0.395102 0.096 Uiso 1 1 calc R U . . .
H26C H 0.445504 0.572321 0.347486 0.096 Uiso 1 1 calc R U . . .
C9 C 0.2979(2) 0.38454(15) 0.57205(9) 0.0757(9) Uani 1 1 d . . . . .
H9A H 0.246999 0.347711 0.576652 0.114 Uiso 1 1 calc R U . . .
H9B H 0.276912 0.441409 0.568963 0.114 Uiso 1 1 calc R U . . .
H9C H 0.337698 0.380037 0.601149 0.114 Uiso 1 1 calc R U . . .
C8 C 0.4283(2) 0.41588(15) 0.51591(12) 0.0710(7) Uani 1 1 d . . . . .
H8A H 0.470442 0.409279 0.543775 0.106 Uiso 1 1 calc R U . . .
H8B H 0.408963 0.473397 0.514113 0.106 Uiso 1 1 calc R U . . .
H8C H 0.457314 0.400519 0.484222 0.106 Uiso 1 1 calc R U . . .
C28 C 0.3223(2) 0.19588(15) 0.20914(9) 0.0736(9) Uani 1 1 d . . . . .
H28A H 0.263281 0.221389 0.208100 0.110 Uiso 1 1 calc R U . . .
H28B H 0.315931 0.135927 0.211058 0.110 Uiso 1 1 calc R U . . .
H28C H 0.355303 0.210508 0.178619 0.110 Uiso 1 1 calc R U . . .
C29 C 0.46173(19) 0.18398(15) 0.26106(15) 0.0820(10) Uani 1 1 d . . . . .
H29A H 0.498723 0.195575 0.231533 0.123 Uiso 1 1 calc R U . . .
H29B H 0.452389 0.124464 0.263936 0.123 Uiso 1 1 calc R U . . .
H29C H 0.491591 0.204264 0.291417 0.123 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N2 1.9554(12) . ?
Zn1 N1 1.9797(12) . ?
Zn1 C30 1.9696(18) . ?
N2 C18 1.4407(18) . ?
N2 C15 1.3317(19) . ?
N1 C13 1.3221(19) . ?
N1 C1 1.4406(18) . ?
C18 C23 1.405(2) . ?
C18 C19 1.403(2) . ?
C13 C14 1.403(2) . ?
C13 C16 1.511(2) . ?
C1 C6 1.407(2) . ?
C1 C2 1.401(2) . ?
C23 C22 1.393(2) . ?
C23 C27 1.518(2) . ?
C15 C14 1.405(2) . ?
C15 C17 1.507(2) . ?
C14 H14 0.9500 . ?
C6 C5 1.392(2) . ?
C6 C10 1.520(2) . ?
C22 H22 0.9500 . ?
C22 C21 1.381(3) . ?
C19 C20 1.397(2) . ?
C19 C24 1.519(2) . ?
C2 C3 1.397(2) . ?
C2 C7 1.517(2) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C21 H21 0.9500 . ?
C21 C20 1.384(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.380(3) . ?
C4 C3 1.381(3) . ?
C5 H5 0.9500 . ?
C3 H3 0.9500 . ?
C7 H7 1.0000 . ?
C7 C9 1.517(3) . ?
C7 C8 1.527(3) . ?
C10 H10 1.0000 . ?
C10 C11 1.523(3) . ?
C10 C12 1.521(3) . ?
C27 H27 1.0000 . ?
C27 C28 1.527(3) . ?
C27 C29 1.517(3) . ?
C20 H20 0.9500 . ?
C24 H24 1.0000 . ?
C24 C25 1.524(2) . ?
C24 C26 1.517(3) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C31 H31 1.0000 . ?
C31 C30 1.504(3) . ?
C31 C32 1.531(3) . ?
C31 C34 1.554(2) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.540(3) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.528(3) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 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 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Zn1 N1 95.85(5) . . ?
N2 Zn1 C30 140.06(7) . . ?
C30 Zn1 N1 124.04(7) . . ?
C18 N2 Zn1 117.03(9) . . ?
C15 N2 Zn1 123.49(10) . . ?
C15 N2 C18 119.48(12) . . ?
C13 N1 Zn1 124.11(10) . . ?
C13 N1 C1 120.43(12) . . ?
C1 N1 Zn1 115.46(9) . . ?
C23 C18 N2 119.45(14) . . ?
C19 C18 N2 119.51(13) . . ?
C19 C18 C23 120.98(14) . . ?
N1 C13 C14 123.01(13) . . ?
N1 C13 C16 119.70(13) . . ?
C14 C13 C16 117.29(14) . . ?
C6 C1 N1 118.85(14) . . ?
C2 C1 N1 119.74(14) . . ?
C2 C1 C6 121.22(14) . . ?
C18 C23 C27 121.94(14) . . ?
C22 C23 C18 118.47(15) . . ?
C22 C23 C27 119.59(15) . . ?
N2 C15 C14 124.00(14) . . ?
N2 C15 C17 119.37(14) . . ?
C14 C15 C17 116.63(14) . . ?
C13 C14 C15 129.46(14) . . ?
C13 C14 H14 115.3 . . ?
C15 C14 H14 115.3 . . ?
C1 C6 C10 121.55(14) . . ?
C5 C6 C1 118.08(15) . . ?
C5 C6 C10 120.36(15) . . ?
C23 C22 H22 119.3 . . ?
C21 C22 C23 121.40(16) . . ?
C21 C22 H22 119.3 . . ?
C18 C19 C24 121.87(14) . . ?
C20 C19 C18 118.21(15) . . ?
C20 C19 C24 119.92(15) . . ?
C1 C2 C7 121.20(14) . . ?
C3 C2 C1 118.27(15) . . ?
C3 C2 C7 120.53(15) . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C22 C21 H21 120.3 . . ?
C22 C21 C20 119.45(15) . . ?
C20 C21 H21 120.3 . . ?
C5 C4 H4 120.1 . . ?
C5 C4 C3 119.83(16) . . ?
C3 C4 H4 120.1 . . ?
C6 C5 H5 119.3 . . ?
C4 C5 C6 121.43(16) . . ?
C4 C5 H5 119.3 . . ?
C2 C3 H3 119.5 . . ?
C4 C3 C2 121.10(16) . . ?
C4 C3 H3 119.5 . . ?
C2 C7 H7 107.2 . . ?
C2 C7 C8 111.10(18) . . ?
C9 C7 C2 112.22(16) . . ?
C9 C7 H7 107.2 . . ?
C9 C7 C8 111.5(2) . . ?
C8 C7 H7 107.2 . . ?
C6 C10 H10 107.2 . . ?
C6 C10 C11 111.45(17) . . ?
C6 C10 C12 112.80(16) . . ?
C11 C10 H10 107.2 . . ?
C12 C10 H10 107.2 . . ?
C12 C10 C11 110.66(18) . . ?
C23 C27 H27 107.4 . . ?
C23 C27 C28 111.40(16) . . ?
C28 C27 H27 107.4 . . ?
C29 C27 C23 111.45(17) . . ?
C29 C27 H27 107.4 . . ?
C29 C27 C28 111.6(2) . . ?
C19 C20 H20 119.3 . . ?
C21 C20 C19 121.47(16) . . ?
C21 C20 H20 119.3 . . ?
C19 C24 H24 107.4 . . ?
C19 C24 C25 112.60(15) . . ?
C25 C24 H24 107.4 . . ?
C26 C24 C19 111.39(16) . . ?
C26 C24 H24 107.4 . . ?
C26 C24 C25 110.47(18) . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C30 C31 H31 108.7 . . ?
C30 C31 C32 120.11(18) . . ?
C30 C31 C34 121.22(18) . . ?
C32 C31 H31 108.7 . . ?
C32 C31 C34 87.57(14) . . ?
C34 C31 H31 108.7 . . ?
Zn1 C30 H30A 107.8 . . ?
Zn1 C30 H30B 107.8 . . ?
C31 C30 Zn1 118.03(14) . . ?
C31 C30 H30A 107.8 . . ?
C31 C30 H30B 107.8 . . ?
H30A C30 H30B 107.1 . . ?
C31 C32 H32A 113.8 . . ?
C31 C32 H32B 113.8 . . ?
C31 C32 C33 89.26(15) . . ?
H32A C32 H32B 111.0 . . ?
C33 C32 H32A 113.8 . . ?
C33 C32 H32B 113.8 . . ?
C32 C33 H33A 114.0 . . ?
C32 C33 H33B 114.0 . . ?
H33A C33 H33B 111.2 . . ?
C34 C33 C32 88.18(15) . . ?
C34 C33 H33A 114.0 . . ?
C34 C33 H33B 114.0 . . ?
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 . . ?
C31 C34 H34A 113.8 . . ?
C31 C34 H34B 113.8 . . ?
C33 C34 C31 88.85(15) . . ?
C33 C34 H34A 113.8 . . ?
C33 C34 H34B 113.8 . . ?
H34A C34 H34B 111.1 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 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 N2 C18 C23 83.91(15) . . . . ?
Zn1 N2 C18 C19 -93.14(14) . . . . ?
Zn1 N2 C15 C14 2.0(2) . . . . ?
Zn1 N2 C15 C17 -177.95(12) . . . . ?
Zn1 N1 C13 C14 2.9(2) . . . . ?
Zn1 N1 C13 C16 -177.56(12) . . . . ?
Zn1 N1 C1 C6 -89.67(15) . . . . ?
Zn1 N1 C1 C2 85.47(15) . . . . ?
N2 C18 C23 C22 -175.16(14) . . . . ?
N2 C18 C23 C27 5.6(2) . . . . ?
N2 C18 C19 C20 175.56(14) . . . . ?
N2 C18 C19 C24 -4.0(2) . . . . ?
N2 C15 C14 C13 -1.2(3) . . . . ?
N1 C13 C14 C15 -1.6(3) . . . . ?
N1 C1 C6 C5 172.84(15) . . . . ?
N1 C1 C6 C10 -7.4(2) . . . . ?
N1 C1 C2 C3 -172.40(14) . . . . ?
N1 C1 C2 C7 7.4(2) . . . . ?
C18 N2 C15 C14 -178.46(14) . . . . ?
C18 N2 C15 C17 1.6(2) . . . . ?
C18 C23 C22 C21 -0.9(2) . . . . ?
C18 C23 C27 C28 124.3(2) . . . . ?
C18 C23 C27 C29 -110.4(2) . . . . ?
C18 C19 C20 C21 0.1(2) . . . . ?
C18 C19 C24 C25 -135.33(17) . . . . ?
C18 C19 C24 C26 99.9(2) . . . . ?
C13 N1 C1 C6 91.18(18) . . . . ?
C13 N1 C1 C2 -93.68(18) . . . . ?
C1 N1 C13 C14 -178.00(14) . . . . ?
C1 N1 C13 C16 1.5(2) . . . . ?
C1 C6 C5 C4 0.0(3) . . . . ?
C1 C6 C10 C11 94.9(2) . . . . ?
C1 C6 C10 C12 -139.86(19) . . . . ?
C1 C2 C3 C4 -0.8(3) . . . . ?
C1 C2 C7 C9 128.9(2) . . . . ?
C1 C2 C7 C8 -105.5(2) . . . . ?
C23 C18 C19 C20 -1.4(2) . . . . ?
C23 C18 C19 C24 178.98(15) . . . . ?
C23 C22 C21 C20 -0.3(3) . . . . ?
C15 N2 C18 C23 -95.69(17) . . . . ?
C15 N2 C18 C19 87.26(18) . . . . ?
C6 C1 C2 C3 2.6(2) . . . . ?
C6 C1 C2 C7 -177.60(15) . . . . ?
C22 C23 C27 C28 -55.0(2) . . . . ?
C22 C23 C27 C29 70.4(2) . . . . ?
C22 C21 C20 C19 0.8(3) . . . . ?
C19 C18 C23 C22 1.9(2) . . . . ?
C19 C18 C23 C27 -177.44(15) . . . . ?
C2 C1 C6 C5 -2.2(2) . . . . ?
C2 C1 C6 C10 177.57(16) . . . . ?
C16 C13 C14 C15 178.90(16) . . . . ?
C5 C6 C10 C11 -85.3(2) . . . . ?
C5 C6 C10 C12 39.9(3) . . . . ?
C5 C4 C3 C2 -1.3(3) . . . . ?
C3 C2 C7 C9 -51.4(3) . . . . ?
C3 C2 C7 C8 74.3(2) . . . . ?
C3 C4 C5 C6 1.7(3) . . . . ?
C7 C2 C3 C4 179.40(17) . . . . ?
C10 C6 C5 C4 -179.79(17) . . . . ?
C27 C23 C22 C21 178.36(16) . . . . ?
C20 C19 C24 C25 45.1(2) . . . . ?
C20 C19 C24 C26 -79.6(2) . . . . ?
C24 C19 C20 C21 179.70(16) . . . . ?
C17 C15 C14 C13 178.77(16) . . . . ?
C31 C32 C33 C34 18.79(18) . . . . ?
C30 C31 C32 C33 -143.58(19) . . . . ?
C30 C31 C34 C33 142.8(2) . . . . ?
C32 C31 C30 Zn1 -66.9(2) . . . . ?
C32 C31 C34 C33 18.62(18) . . . . ?
C32 C33 C34 C31 -18.50(17) . . . . ?
C34 C31 C30 Zn1 -174.01(15) . . . . ?
C34 C31 C32 C33 -18.47(18) . . . . ?

_olex2_submission_original_sample_id MRC2228
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.124
_oxdiff_exptl_absorpt_empirical_full_min 0.910
####################################################################### 
# 
# 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_7a
_database_code_depnum_ccdc_archive 'CCDC 2211704'
loop_
_audit_author_name
_audit_author_address
'Andreas Phanopoulos'
;Imperial College London
United Kingdom
;
_audit_update_record             
;
2022-10-07 deposited with the CCDC.	2023-01-09 downloaded from the CCDC.
;
_audit_creation_date             2022-10-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H48 N2 Zn'
_chemical_formula_sum            'C33 H48 N2 Zn'
_chemical_formula_weight         538.10
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C33 H48 N2 Zn1'
_chemical_oxdiff_usercomment     AV025
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.7471(7)
_cell_length_b                   21.2654(8)
_cell_length_c                   13.8275(7)
_cell_angle_alpha                90
_cell_angle_beta                 93.143(4)
_cell_angle_gamma                90
_cell_volume                     3155.4(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4260
_cell_measurement_temperature    173.05(10)
_cell_measurement_theta_max      26.7440
_cell_measurement_theta_min      2.6860
_shelx_estimated_absorpt_T_max   0.949
_shelx_estimated_absorpt_T_min   0.834
_exptl_absorpt_coefficient_mu    0.800
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77739
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.133
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.236
_exptl_crystal_size_mid          0.0846
_exptl_crystal_size_min          0.0656
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0366
_diffrn_reflns_av_unetI/netI     0.0479
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.847
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            18291
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.847
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.170
_diffrn_reflns_theta_min         2.418
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.05(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0382
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.847
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -40.00  54.00   1.00    6.96    --  -13.18  77.00 150.00   94
  2  ω    -79.00  13.00   1.00    6.96    --  -13.18 -77.00  30.00   92
  3  ω     -2.00  82.00   1.00    6.96    --   14.43  57.00 -60.00   84
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0598377000
_diffrn_orient_matrix_UB_12      0.0049890000
_diffrn_orient_matrix_UB_13      0.0178777000
_diffrn_orient_matrix_UB_21      0.0052571000
_diffrn_orient_matrix_UB_22      -0.0286640000
_diffrn_orient_matrix_UB_23      0.0260624000
_diffrn_orient_matrix_UB_31      0.0276317000
_diffrn_orient_matrix_UB_32      0.0163039000
_diffrn_orient_matrix_UB_33      0.0404876000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4907
_reflns_number_total             6567
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.525
_refine_diff_density_min         -0.490
_refine_diff_density_rms         0.156
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     347
_refine_ls_number_reflns         6567
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0720
_refine_ls_R_factor_gt           0.0457
_refine_ls_restrained_S_all      1.094
_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)+(0.0678P)²+1.0697P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1169
_refine_ls_wR_factor_ref         0.1399
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C32B-C33B
 1.213 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C31A \\sim C32A \\sim C33A \\sim C31B \\sim C32B \\sim C33B: within 1A with
sigma of 0.02 and sigma for terminal atoms of 0.02 within 1A
C33A \\sim C33B: within 1.2A with sigma of 0.01 and sigma for terminal atoms of
0.01 within 1.2A
C33B \\sim C33A: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.01 within 2A
4. Others
 Fixed Sof: H30A(0.8) H30B(0.8) H30C(0.2) H30D(0.2) C31A(0.8) H31A(0.8)
 H31B(0.8) C32A(0.8) H32A(0.8) C33A(0.8) H33A(0.8) H33B(0.8) C31B(0.2)
 H31C(0.2) H31D(0.2) C32B(0.2) H32B(0.2) C33B(0.2) H33C(0.2) H33D(0.2)
5.a Ternary CH refined with riding coordinates:
 C27(H27), C24(H24), C10(H10), C7(H7)
5.b Secondary CH2 refined with riding coordinates:
 C30(H30A,H30B), C30(H30C,H30D), C31A(H31A,H31B), C31B(H31C,H31D)
5.c Aromatic/amide H refined with riding coordinates:
 C14(H14), C22(H22), C3(H3), C20(H20), C5(H5), C4(H4), C21(H21), C32A(H32A),
 C32B(H32B)
5.d X=CH2 refined with riding coordinates:
 C33A(H33A,H33B), C33B(H33C,H33D)
5.e Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C16(H16A,H16B,H16C), C26(H26A,H26B,H26C), C25(H25A,H25B,
 H25C), C28(H28A,H28B,H28C), C9(H9A,H9B,H9C), C11(H11A,H11B,H11C), C8(H8A,H8B,
 H8C), C29(H29A,H29B,H29C), C12(H12A,H12B,H12C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.61385(3) 0.70906(2) 0.38320(2) 0.03180(13) Uani 1 1 d . . . . .
N2 N 0.6438(2) 0.77831(9) 0.29346(16) 0.0282(5) Uani 1 1 d . . . . .
N1 N 0.6241(2) 0.64191(9) 0.28725(15) 0.0308(5) Uani 1 1 d . . . . .
C18 C 0.6345(3) 0.84054(11) 0.33386(18) 0.0293(6) Uani 1 1 d . . . . .
C15 C 0.6626(3) 0.77045(12) 0.20033(19) 0.0297(6) Uani 1 1 d . . . . .
C13 C 0.6484(3) 0.65156(12) 0.19533(19) 0.0325(6) Uani 1 1 d . . . . .
C14 C 0.6669(3) 0.71141(11) 0.1555(2) 0.0338(6) Uani 1 1 d . . . . .
H14 H 0.684826 0.711939 0.088971 0.041 Uiso 1 1 calc R U . . .
C19 C 0.7425(3) 0.87098(13) 0.37160(19) 0.0351(6) Uani 1 1 d . . . . .
C23 C 0.5161(3) 0.86675(12) 0.3421(2) 0.0347(6) Uani 1 1 d . . . . .
C1 C 0.6010(3) 0.57874(12) 0.32062(19) 0.0339(6) Uani 1 1 d . . . . .
C27 C 0.3990(3) 0.83425(14) 0.3009(2) 0.0460(8) Uani 1 1 d . . . . .
H27 H 0.425550 0.796781 0.263444 0.055 Uiso 1 1 calc R U . . .
C17 C 0.6804(3) 0.82714(13) 0.1367(2) 0.0449(8) Uani 1 1 d . . . . .
H17A H 0.610703 0.856328 0.142748 0.067 Uiso 1 1 calc R U . . .
H17B H 0.683432 0.813618 0.069071 0.067 Uiso 1 1 calc R U . . .
H17C H 0.758634 0.848249 0.156846 0.067 Uiso 1 1 calc R U . . .
C22 C 0.5076(3) 0.92393(14) 0.3892(2) 0.0461(8) Uani 1 1 d . . . . .
H22 H 0.428043 0.942532 0.395100 0.055 Uiso 1 1 calc R U . . .
C24 C 0.8707(3) 0.84259(15) 0.3627(2) 0.0449(7) Uani 1 1 d . . . . .
H24 H 0.867173 0.815767 0.303244 0.054 Uiso 1 1 calc R U . . .
C6 C 0.4781(3) 0.55657(12) 0.3191(2) 0.0399(7) Uani 1 1 d . . . . .
C2 C 0.7004(3) 0.54282(12) 0.3603(2) 0.0392(7) Uani 1 1 d . . . . .
C16 C 0.6573(3) 0.59588(13) 0.1280(2) 0.0474(8) Uani 1 1 d . . . . .
H16A H 0.726163 0.568635 0.151206 0.071 Uiso 1 1 calc R U . . .
H16B H 0.672433 0.610823 0.062624 0.071 Uiso 1 1 calc R U . . .
H16C H 0.579096 0.572120 0.126507 0.071 Uiso 1 1 calc R U . . .
C30 C 0.5774(4) 0.70760(13) 0.5205(2) 0.0503(8) Uani 1 1 d . . . . .
H30A H 0.487412 0.698584 0.524530 0.060 Uiso 0.8 1 calc R U P A 1
H30B H 0.623450 0.671854 0.551192 0.060 Uiso 0.8 1 calc R U P A 1
H30C H 0.539579 0.665673 0.529334 0.060 Uiso 0.2 1 calc R U P B 2
H30D H 0.660664 0.705415 0.554648 0.060 Uiso 0.2 1 calc R U P B 2
C10 C 0.3688(3) 0.59500(15) 0.2773(2) 0.0504(8) Uani 1 1 d . . . . .
H10 H 0.403609 0.632990 0.245748 0.061 Uiso 1 1 calc R U . . .
C3 C 0.6738(4) 0.48432(13) 0.3996(2) 0.0505(9) Uani 1 1 d . . . . .
H3 H 0.739878 0.459427 0.427342 0.061 Uiso 1 1 calc R U . . .
C20 C 0.7276(3) 0.92806(14) 0.4189(2) 0.0462(8) Uani 1 1 d . . . . .
H20 H 0.799118 0.949370 0.445710 0.055 Uiso 1 1 calc R U . . .
C7 C 0.8334(3) 0.56708(15) 0.3619(2) 0.0483(8) Uani 1 1 d . . . . .
H7 H 0.836039 0.602054 0.313753 0.058 Uiso 1 1 calc R U . . .
C5 C 0.4574(4) 0.49738(14) 0.3589(2) 0.0506(8) Uani 1 1 d . . . . .
H5 H 0.374908 0.481259 0.358348 0.061 Uiso 1 1 calc R U . . .
C4 C 0.5541(4) 0.46201(14) 0.3990(2) 0.0560(9) Uani 1 1 d . . . . .
H4 H 0.538017 0.422021 0.426248 0.067 Uiso 1 1 calc R U . . .
C21 C 0.6118(3) 0.95435(15) 0.4276(2) 0.0524(9) Uani 1 1 d . . . . .
H21 H 0.603837 0.993397 0.460043 0.063 Uiso 1 1 calc R U . . .
C26 C 0.9725(3) 0.89195(18) 0.3511(3) 0.0657(10) Uani 1 1 d . . . . .
H26A H 0.945609 0.921650 0.299975 0.099 Uiso 1 1 calc R U . . .
H26B H 1.049462 0.871118 0.333717 0.099 Uiso 1 1 calc R U . . .
H26C H 0.987582 0.914694 0.412304 0.099 Uiso 1 1 calc R U . . .
C25 C 0.9070(4) 0.80020(18) 0.4486(3) 0.0710(12) Uani 1 1 d . . . . .
H25A H 0.907867 0.824810 0.508579 0.107 Uiso 1 1 calc R U . . .
H25B H 0.990126 0.782623 0.440600 0.107 Uiso 1 1 calc R U . . .
H25C H 0.846453 0.765926 0.451902 0.107 Uiso 1 1 calc R U . . .
C28 C 0.3225(4) 0.8766(2) 0.2313(3) 0.0808(13) Uani 1 1 d . . . . .
H28A H 0.289323 0.912016 0.267104 0.121 Uiso 1 1 calc R U . . .
H28B H 0.253423 0.852434 0.200596 0.121 Uiso 1 1 calc R U . . .
H28C H 0.375683 0.892484 0.181338 0.121 Uiso 1 1 calc R U . . .
C9 C 0.9274(4) 0.51667(19) 0.3334(3) 0.0761(12) Uani 1 1 d . . . . .
H9A H 0.937272 0.485292 0.385171 0.114 Uiso 1 1 calc R U . . .
H9B H 1.008016 0.536517 0.323575 0.114 Uiso 1 1 calc R U . . .
H9C H 0.896733 0.496097 0.273312 0.114 Uiso 1 1 calc R U . . .
C31A C 0.6069(5) 0.7652(2) 0.5803(3) 0.0681(14) Uani 0.8 1 d . . P C 1
H31A H 0.698665 0.769075 0.589176 0.082 Uiso 0.8 1 calc R U P C 1
H31B H 0.576277 0.802524 0.543269 0.082 Uiso 0.8 1 calc R U P C 1
C11 C 0.2864(4) 0.6178(2) 0.3562(3) 0.0746(12) Uani 1 1 d . . . . .
H11A H 0.249580 0.581518 0.387678 0.112 Uiso 1 1 calc R U . . .
H11B H 0.219962 0.644507 0.327406 0.112 Uiso 1 1 calc R U . . .
H11C H 0.336713 0.642014 0.404288 0.112 Uiso 1 1 calc R U . . .
C8 C 0.8735(4) 0.5940(2) 0.4614(3) 0.0779(13) Uani 1 1 d . . . . .
H8A H 0.816380 0.627750 0.477874 0.117 Uiso 1 1 calc R U . . .
H8B H 0.958320 0.610790 0.459828 0.117 Uiso 1 1 calc R U . . .
H8C H 0.871686 0.560637 0.510222 0.117 Uiso 1 1 calc R U . . .
C29 C 0.3178(4) 0.8110(2) 0.3794(3) 0.0800(13) Uani 1 1 d . . . . .
H29A H 0.367219 0.784185 0.424548 0.120 Uiso 1 1 calc R U . . .
H29B H 0.247998 0.786725 0.350048 0.120 Uiso 1 1 calc R U . . .
H29C H 0.285559 0.847011 0.414492 0.120 Uiso 1 1 calc R U . . .
C12 C 0.2905(4) 0.5592(2) 0.1997(3) 0.0861(14) Uani 1 1 d . . . . .
H12A H 0.344577 0.543530 0.150292 0.129 Uiso 1 1 calc R U . . .
H12B H 0.227634 0.587486 0.169567 0.129 Uiso 1 1 calc R U . . .
H12C H 0.248971 0.523713 0.229649 0.129 Uiso 1 1 calc R U . . .
C32A C 0.5546(4) 0.7668(2) 0.6759(3) 0.0492(10) Uani 0.8 1 d . . P C 1
H32A H 0.575963 0.731718 0.716007 0.059 Uiso 0.8 1 calc R U P C 1
C33A C 0.4915(7) 0.8036(3) 0.7106(6) 0.111(2) Uani 0.8 1 d . U P C 1
H33A H 0.465820 0.840059 0.675300 0.133 Uiso 0.8 1 calc R U P C 1
H33B H 0.465447 0.797263 0.774425 0.133 Uiso 0.8 1 calc R U P C 1
C31B C 0.5133(17) 0.7448(7) 0.5758(12) 0.046(4) Uiso 0.2 1 d . . P C 2
H31C H 0.518414 0.725949 0.641329 0.055 Uiso 0.2 1 calc R U P C 2
H31D H 0.425126 0.741529 0.551673 0.055 Uiso 0.2 1 calc R U P C 2
C32B C 0.5392(14) 0.8121(7) 0.5889(10) 0.035(3) Uiso 0.2 1 d D . P C 2
H32B H 0.601022 0.829356 0.550157 0.042 Uiso 0.2 1 calc R U P C 2
C33B C 0.494(3) 0.8461(14) 0.640(2) 0.131(6) Uiso 0.2 1 d D U P C 2
H33C H 0.431511 0.831588 0.680394 0.157 Uiso 0.2 1 calc R U P C 2
H33D H 0.518806 0.888954 0.641832 0.157 Uiso 0.2 1 calc R U 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 N2 1.964(2) . ?
Zn1 N1 1.956(2) . ?
Zn1 C30 1.960(3) . ?
N2 C18 1.442(3) . ?
N2 C15 1.325(3) . ?
N1 C13 1.327(3) . ?
N1 C1 1.446(3) . ?
C18 C19 1.404(4) . ?
C18 C23 1.399(4) . ?
C15 C14 1.402(4) . ?
C15 C17 1.511(4) . ?
C13 C14 1.405(4) . ?
C13 C16 1.513(4) . ?
C14 H14 0.9500 . ?
C19 C24 1.515(4) . ?
C19 C20 1.392(4) . ?
C23 C27 1.519(4) . ?
C23 C22 1.385(4) . ?
C1 C6 1.401(4) . ?
C1 C2 1.401(4) . ?
C27 H27 1.0000 . ?
C27 C28 1.525(5) . ?
C27 C29 1.513(5) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C22 H22 0.9500 . ?
C22 C21 1.374(5) . ?
C24 H24 1.0000 . ?
C24 C26 1.531(4) . ?
C24 C25 1.525(5) . ?
C6 C10 1.519(4) . ?
C6 C5 1.396(4) . ?
C2 C3 1.393(4) . ?
C2 C7 1.519(5) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 H30C 0.9900 . ?
C30 H30D 0.9900 . ?
C30 C31A 1.502(5) . ?
C30 C31B 1.320(16) . ?
C10 H10 1.0000 . ?
C10 C11 1.522(5) . ?
C10 C12 1.529(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.370(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.376(5) . ?
C7 H7 1.0000 . ?
C7 C9 1.539(5) . ?
C7 C8 1.530(5) . ?
C5 H5 0.9500 . ?
C5 C4 1.375(5) . ?
C4 H4 0.9500 . ?
C21 H21 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C31A H31A 0.9900 . ?
C31A H31B 0.9900 . ?
C31A C32A 1.466(6) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C32A H32A 0.9500 . ?
C32A C33A 1.156(8) . ?
C33A H33A 0.9500 . ?
C33A H33B 0.9500 . ?
C31B H31C 0.9900 . ?
C31B H31D 0.9900 . ?
C31B C32B 1.47(2) . ?
C32B H32B 0.9500 . ?
C32B C33B 1.136(17) . ?
C33B H33C 0.9500 . ?
C33B H33D 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Zn1 N2 95.83(9) . . ?
N1 Zn1 C30 131.84(10) . . ?
C30 Zn1 N2 132.26(10) . . ?
C18 N2 Zn1 115.22(16) . . ?
C15 N2 Zn1 123.96(17) . . ?
C15 N2 C18 120.6(2) . . ?
C13 N1 Zn1 123.90(17) . . ?
C13 N1 C1 119.7(2) . . ?
C1 N1 Zn1 116.39(16) . . ?
C19 C18 N2 119.5(2) . . ?
C23 C18 N2 118.7(2) . . ?
C23 C18 C19 121.5(2) . . ?
N2 C15 C14 123.6(2) . . ?
N2 C15 C17 119.8(2) . . ?
C14 C15 C17 116.6(2) . . ?
N1 C13 C14 123.7(2) . . ?
N1 C13 C16 119.4(2) . . ?
C14 C13 C16 116.9(2) . . ?
C15 C14 C13 129.0(3) . . ?
C15 C14 H14 115.5 . . ?
C13 C14 H14 115.5 . . ?
C18 C19 C24 121.5(2) . . ?
C20 C19 C18 117.5(3) . . ?
C20 C19 C24 120.9(3) . . ?
C18 C23 C27 121.8(2) . . ?
C22 C23 C18 118.1(3) . . ?
C22 C23 C27 120.1(3) . . ?
C6 C1 N1 119.1(2) . . ?
C2 C1 N1 119.4(3) . . ?
C2 C1 C6 121.3(3) . . ?
C23 C27 H27 107.6 . . ?
C23 C27 C28 112.0(3) . . ?
C28 C27 H27 107.6 . . ?
C29 C27 C23 112.2(3) . . ?
C29 C27 H27 107.6 . . ?
C29 C27 C28 109.5(3) . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C23 C22 H22 119.3 . . ?
C21 C22 C23 121.5(3) . . ?
C21 C22 H22 119.3 . . ?
C19 C24 H24 107.5 . . ?
C19 C24 C26 113.2(3) . . ?
C19 C24 C25 111.6(3) . . ?
C26 C24 H24 107.5 . . ?
C25 C24 H24 107.5 . . ?
C25 C24 C26 109.5(3) . . ?
C1 C6 C10 122.2(2) . . ?
C5 C6 C1 117.9(3) . . ?
C5 C6 C10 119.9(3) . . ?
C1 C2 C7 121.2(3) . . ?
C3 C2 C1 118.1(3) . . ?
C3 C2 C7 120.7(3) . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Zn1 C30 H30A 107.8 . . ?
Zn1 C30 H30B 107.8 . . ?
Zn1 C30 H30C 103.8 . . ?
Zn1 C30 H30D 103.8 . . ?
H30A C30 H30B 107.1 . . ?
H30C C30 H30D 105.4 . . ?
C31A C30 Zn1 118.2(3) . . ?
C31A C30 H30A 107.8 . . ?
C31A C30 H30B 107.8 . . ?
C31B C30 Zn1 133.6(7) . . ?
C31B C30 H30C 103.8 . . ?
C31B C30 H30D 103.8 . . ?
C6 C10 H10 107.5 . . ?
C6 C10 C11 111.5(3) . . ?
C6 C10 C12 112.6(3) . . ?
C11 C10 H10 107.5 . . ?
C11 C10 C12 110.0(3) . . ?
C12 C10 H10 107.5 . . ?
C2 C3 H3 119.4 . . ?
C4 C3 C2 121.3(3) . . ?
C4 C3 H3 119.4 . . ?
C19 C20 H20 119.2 . . ?
C21 C20 C19 121.5(3) . . ?
C21 C20 H20 119.2 . . ?
C2 C7 H7 107.7 . . ?
C2 C7 C9 113.0(3) . . ?
C2 C7 C8 111.1(3) . . ?
C9 C7 H7 107.7 . . ?
C8 C7 H7 107.7 . . ?
C8 C7 C9 109.5(3) . . ?
C6 C5 H5 119.4 . . ?
C4 C5 C6 121.2(3) . . ?
C4 C5 H5 119.4 . . ?
C3 C4 C5 120.1(3) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C22 C21 C20 119.8(3) . . ?
C22 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
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 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C30 C31A H31A 108.4 . . ?
C30 C31A H31B 108.4 . . ?
H31A C31A H31B 107.4 . . ?
C32A C31A C30 115.7(4) . . ?
C32A C31A H31A 108.4 . . ?
C32A C31A H31B 108.4 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C31A C32A H32A 114.6 . . ?
C33A C32A C31A 130.7(6) . . ?
C33A C32A H32A 114.6 . . ?
C32A C33A H33A 120.0 . . ?
C32A C33A H33B 120.0 . . ?
H33A C33A H33B 120.0 . . ?
C30 C31B H31C 106.4 . . ?
C30 C31B H31D 106.4 . . ?
C30 C31B C32B 123.8(14) . . ?
H31C C31B H31D 106.5 . . ?
C32B C31B H31C 106.4 . . ?
C32B C31B H31D 106.4 . . ?
C31B C32B H32B 116.1 . . ?
C33B C32B C31B 128(2) . . ?
C33B C32B H32B 116.1 . . ?
C32B C33B H33C 120.0 . . ?
C32B C33B H33D 120.0 . . ?
H33C C33B H33D 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 N2 C18 C19 94.5(2) . . . . ?
Zn1 N2 C18 C23 -80.0(3) . . . . ?
Zn1 N2 C15 C14 -1.9(4) . . . . ?
Zn1 N2 C15 C17 177.9(2) . . . . ?
Zn1 N1 C13 C14 -1.5(4) . . . . ?
Zn1 N1 C13 C16 178.5(2) . . . . ?
Zn1 N1 C1 C6 86.4(3) . . . . ?
Zn1 N1 C1 C2 -88.9(3) . . . . ?
Zn1 C30 C31A C32A 167.7(4) . . . . ?
Zn1 C30 C31B C32B -57(2) . . . . ?
N2 C18 C19 C24 5.7(4) . . . . ?
N2 C18 C19 C20 -173.5(2) . . . . ?
N2 C18 C23 C27 -6.0(4) . . . . ?
N2 C18 C23 C22 174.0(2) . . . . ?
N2 C15 C14 C13 2.8(5) . . . . ?
N1 C13 C14 C15 -0.9(5) . . . . ?
N1 C1 C6 C10 4.3(4) . . . . ?
N1 C1 C6 C5 -174.9(2) . . . . ?
N1 C1 C2 C3 174.5(2) . . . . ?
N1 C1 C2 C7 -4.7(4) . . . . ?
C18 N2 C15 C14 -177.0(3) . . . . ?
C18 N2 C15 C17 2.9(4) . . . . ?
C18 C19 C24 C26 146.3(3) . . . . ?
C18 C19 C24 C25 -89.7(3) . . . . ?
C18 C19 C20 C21 -0.7(4) . . . . ?
C18 C23 C27 C28 -124.6(3) . . . . ?
C18 C23 C27 C29 111.8(3) . . . . ?
C18 C23 C22 C21 -0.4(5) . . . . ?
C15 N2 C18 C19 -90.1(3) . . . . ?
C15 N2 C18 C23 95.5(3) . . . . ?
C13 N1 C1 C6 -92.4(3) . . . . ?
C13 N1 C1 C2 92.3(3) . . . . ?
C19 C18 C23 C27 179.6(3) . . . . ?
C19 C18 C23 C22 -0.3(4) . . . . ?
C19 C20 C21 C22 0.1(5) . . . . ?
C23 C18 C19 C24 180.0(3) . . . . ?
C23 C18 C19 C20 0.8(4) . . . . ?
C23 C22 C21 C20 0.5(5) . . . . ?
C1 N1 C13 C14 177.3(3) . . . . ?
C1 N1 C13 C16 -2.8(4) . . . . ?
C1 C6 C10 C11 -110.2(3) . . . . ?
C1 C6 C10 C12 125.7(3) . . . . ?
C1 C6 C5 C4 0.4(4) . . . . ?
C1 C2 C3 C4 0.5(4) . . . . ?
C1 C2 C7 C9 -136.8(3) . . . . ?
C1 C2 C7 C8 99.7(3) . . . . ?
C27 C23 C22 C21 179.7(3) . . . . ?
C17 C15 C14 C13 -177.0(3) . . . . ?
C22 C23 C27 C28 55.3(4) . . . . ?
C22 C23 C27 C29 -68.3(4) . . . . ?
C24 C19 C20 C21 -179.9(3) . . . . ?
C6 C1 C2 C3 -0.7(4) . . . . ?
C6 C1 C2 C7 -179.9(3) . . . . ?
C6 C5 C4 C3 -0.6(5) . . . . ?
C2 C1 C6 C10 179.4(3) . . . . ?
C2 C1 C6 C5 0.3(4) . . . . ?
C2 C3 C4 C5 0.1(5) . . . . ?
C16 C13 C14 C15 179.2(3) . . . . ?
C30 C31A C32A C33A -124.4(7) . . . . ?
C30 C31B C32B C33B -174(3) . . . . ?
C10 C6 C5 C4 -178.8(3) . . . . ?
C3 C2 C7 C9 44.0(4) . . . . ?
C3 C2 C7 C8 -79.5(4) . . . . ?
C20 C19 C24 C26 -34.5(4) . . . . ?
C20 C19 C24 C25 89.4(4) . . . . ?
C7 C2 C3 C4 179.7(3) . . . . ?
C5 C6 C10 C11 69.0(4) . . . . ?
C5 C6 C10 C12 -55.2(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.165
_oxdiff_exptl_absorpt_empirical_full_min 0.842

# start Validation Reply Form
_vrf_PLAT919_7a                  
;
PROBLEM: Reflection # Likely Affected by the Beamstop ... 2 Check
RESPONSE: A consequence of the orientation of the mounting of the crystal
combinted with the restricteds of the goniometer and the beam stop, it was 
not possible to collect intensity data for a small number of reflections. 
This has no signficiant effect on any aspect of the structure.
;
_vrf_PLAT934_7a                  
;
PROBLEM: Number of (Iobs-Icalc)/Sigma(W) > 10 Outliers .. 2 Check
RESPONSE: A consequence of the orientation of the mounting of the crystal
combinted with the restricteds of the goniometer and the beam stop, it was
not possible to collect intensity data for a small number of reflections.
This has no signficiant effect on any aspect of the structure.
;
_vrf_PLAT939_7a                  
;
PROBLEM: Large Value of Not (SHELXL) Weight Optimized S . 271.50 Check
RESPONSE: A consequence of the disordered butene chain and restraints
required to model the second minor (20%) orientation satisfactorily. 
Bond lengths and angles within this part of the structure are not analysed 
in detail.
;
####################################################################### 
# 
# 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_9a
_database_code_depnum_ccdc_archive 'CCDC 2211705'
loop_
_audit_author_name
_audit_author_address
'Andreas Phanopoulos'
;Imperial College London
United Kingdom
;
_audit_update_record             
;
2022-10-07 deposited with the CCDC.	2023-01-09 downloaded from the CCDC.
;
_audit_creation_date             2022-10-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
a.phanopoulos11@imperial.ac.uk
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C62 H90 N4 Zn2'
_chemical_formula_sum            'C62 H90 N4 Zn2'
_chemical_formula_weight         1022.11
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C33 H48 N2 Zn1'
_chemical_oxdiff_usercomment     AV014
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   12.4022(4)
_cell_length_b                   15.9790(4)
_cell_length_c                   31.6956(7)
_cell_angle_alpha                83.997(2)
_cell_angle_beta                 83.924(2)
_cell_angle_gamma                68.783(2)
_cell_volume                     5807.7(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12800
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      73.6360
_cell_measurement_theta_min      3.9000
_shelx_estimated_absorpt_T_max   0.987
_shelx_estimated_absorpt_T_min   0.938
_exptl_absorpt_coefficient_mu    1.302
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92981
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.169
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2200
_exptl_crystal_preparation       'From DippZnH + methylenecyclopropane'
_exptl_crystal_recrystallization_method 'Recrystallised from n-pentane'
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_av_unetI/netI     0.0428
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.943
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            34431
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.943
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.703
_diffrn_reflns_theta_min         3.380
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4115
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -67.00  32.00   1.00    5.27    --  -42.36  38.00 -90.00   99
  2  ω    -98.00  -2.00   1.00    5.27    --  -42.36 125.00 -30.00   96
  3  ω   -112.00 -18.00   1.00    5.27    --  -42.36 -38.00  90.00   94
  4  ω     31.00 105.00   1.00   19.80    --  105.75 -30.00 120.00   74
  5  ω     89.00 178.00   1.00   19.80    --  105.75  30.00  60.00   89
  6  ω     43.00 122.00   1.00   19.80    --  105.75-125.00 -60.00   79
  7  ω     31.00 131.00   1.00   19.80    --  105.75 -30.00-120.00  100
  8  ω     34.00 133.00   1.00   19.80    --  105.75 -77.00 -30.00   99
  9  ω     34.00 127.00   1.00   19.80    --  105.75 -77.00 120.00   93
 10  ω     29.00 127.00   1.00   19.80    --  105.75 -30.00  30.00   98
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1181212000
_diffrn_orient_matrix_UB_12      0.0358481000
_diffrn_orient_matrix_UB_13      -0.0196513000
_diffrn_orient_matrix_UB_21      -0.0441369000
_diffrn_orient_matrix_UB_22      -0.0606841000
_diffrn_orient_matrix_UB_23      0.0327951000
_diffrn_orient_matrix_UB_31      -0.0441662000
_diffrn_orient_matrix_UB_32      0.0760492000
_diffrn_orient_matrix_UB_33      0.0306559000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                17283
_reflns_number_total             22157
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.752
_refine_diff_density_min         -0.525
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1284
_refine_ls_number_reflns         22157
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0567
_refine_ls_R_factor_gt           0.0426
_refine_ls_restrained_S_all      1.028
_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)+(0.0594P)²+0.9156P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1101
_refine_ls_wR_factor_ref         0.1232
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(H12C)=Sof(H12D)=Sof(H12J)=Sof(H12K)=Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(C1B)=
 Sof(H1BA)=Sof(H1BB)=1-FVAR(1)
 Sof(H12A)=Sof(H12B)=Sof(H12H)=Sof(H12I)=Sof(C122)=Sof(H12L)=Sof(H12M)=
 Sof(C123)=Sof(H12N)=Sof(H12O)=FVAR(1)
3.a Ternary CH refined with riding coordinates:
 C56(H56), C27(H27), C115(H115), C10(H10), C86(H86), C53(H53), C118(H118),
 C89(H89), C36(H36), C72(H72), C24(H24), C39(H39), C98(H98), C7(H7), C69(H69),
 C101(H101)
3.b Secondary CH2 refined with riding coordinates:
 C59(H59A,H59B), C61(H61A,H61B), C60(H60A,H60B), C62(H62A,H62B), C124(H12A,
 H12B), C124(H12C,H12D), C121(H12H,H12I), C121(H12J,H12K), C122(H12L,H12M),
 C123(H12N,H12O), C1A(H1AA,H1AB), C1B(H1BA,H1BB)
3.c Aromatic/amide H refined with riding coordinates:
 C76(H76), C43(H43), C14(H14), C105(H105), C32(H32), C20(H20), C33(H33),
 C111(H111), C22(H22), C34(H34), C51(H51), C21(H21), C113(H113), C112(H112),
 C82(H82), C5(H5), C83(H83), C49(H49), C50(H50), C94(H94), C84(H84), C3(H3),
 C4(H4), C96(H96), C95(H95), C67(H67), C65(H65), C66(H66)
3.d Idealised Me refined as rotating group:
 C108(H10A,H10B,H10C), C79(H79A,H79B,H79C), C46(H46A,H46B,H46C), C107(H10D,
 H10E,H10F), C78(H78A,H78B,H78C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C),
 C58(H58A,H58B,H58C), C45(H45A,H45B,H45C), C116(H11A,H11B,H11C), C37(H37A,H37B,
 H37C), C57(H57A,H57B,H57C), C28(H28A,H28B,H28C), C11(H11J,H11K,H11L), C12(H12P,
 H12Q,H12R), C54(H54A,H54B,H54C), C117(H11D,H11E,H11F), C120(H12E,H12F,H12G),
 C73(H73A,H73B,H73C), C55(H55A,H55B,H55C), C29(H29A,H29B,H29C), C119(H11G,H11H,
 H11I), C87(H87A,H87B,H87C), C88(H88A,H88B,H88C), C91(H91A,H91B,H91C), C38(H38A,
 H38B,H38C), C90(H90A,H90B,H90C), C70(H70A,H70B,H70C), C9(H9A,H9B,H9C),
 C74(H74A,H74B,H74C), C99(H99A,H99B,H99C), C102(H10G,H10H,H10I), C100(H10J,H10K,
 H10L), C103(H10M,H10N,H10O), C8(H8A,H8B,H8C), C26(H26A,H26B,H26C), C25(H25A,
 H25B,H25C), C41(H41A,H41B,H41C), C71(H71A,H71B,H71C), C40(H40A,H40B,H40C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.69958(2) 0.29217(2) 0.14195(2) 0.03304(8) Uani 1 1 d . . . . .
Zn4 Zn 0.76623(2) 0.71218(2) 0.35058(2) 0.03417(8) Uani 1 1 d . . . . .
Zn2 Zn 0.79972(2) 0.20080(2) 0.36259(2) 0.03220(7) Uani 1 1 d . . . . .
Zn3 Zn 0.73968(2) 0.78773(2) 0.14725(2) 0.03492(8) Uani 1 1 d . . . . .
N3 N 0.76753(15) 0.18696(12) 0.42426(5) 0.0300(3) Uani 1 1 d . . . . .
N8 N 0.82717(15) 0.67218(11) 0.40747(6) 0.0302(3) Uani 1 1 d . . . . .
N6 N 0.67586(15) 0.80497(12) 0.09082(6) 0.0307(3) Uani 1 1 d . . . . .
N4 N 0.96086(14) 0.19367(12) 0.36534(5) 0.0298(3) Uani 1 1 d . . . . .
N7 N 0.61226(15) 0.79220(12) 0.37218(6) 0.0323(4) Uani 1 1 d . . . . .
N2 N 0.73351(15) 0.28994(12) 0.08019(5) 0.0306(3) Uani 1 1 d . . . . .
N1 N 0.54150(15) 0.38107(12) 0.13945(6) 0.0313(4) Uani 1 1 d . . . . .
N5 N 0.89363(15) 0.78787(12) 0.12467(6) 0.0330(4) Uani 1 1 d . . . . .
C77 C 0.72849(18) 0.82832(14) 0.05530(7) 0.0316(4) Uani 1 1 d . . . . .
C106 C 0.77378(18) 0.71163(14) 0.44273(7) 0.0308(4) Uani 1 1 d . . . . .
C18 C 0.83183(19) 0.21448(14) 0.06670(6) 0.0318(4) Uani 1 1 d . . . . .
C47 C 1.02906(17) 0.18096(15) 0.32519(7) 0.0327(4) Uani 1 1 d . . . . .
C76 C 0.83867(18) 0.83462(14) 0.05292(7) 0.0318(4) Uani 1 1 d . . . . .
H76 H 0.862847 0.858364 0.026399 0.038 Uiso 1 1 calc R U . . .
C80 C 0.57471(18) 0.78233(14) 0.08854(6) 0.0308(4) Uani 1 1 d . . . . .
C30 C 0.66806(18) 0.16169(14) 0.43663(6) 0.0306(4) Uani 1 1 d . . . . .
C15 C 0.66524(19) 0.34597(14) 0.05224(6) 0.0318(4) Uani 1 1 d . . . . .
C42 C 0.8371(2) 0.19076(14) 0.45249(6) 0.0328(4) Uani 1 1 d . . . . .
C75 C 0.91827(18) 0.81067(14) 0.08434(7) 0.0325(4) Uani 1 1 d . . . . .
C52 C 1.04157(19) 0.25525(16) 0.30022(7) 0.0360(5) Uani 1 1 d . . . . .
C43 C 0.94510(19) 0.20019(14) 0.44125(7) 0.0336(4) Uani 1 1 d . . . . .
H43 H 0.982125 0.210395 0.463919 0.040 Uiso 1 1 calc R U . . .
C104 C 0.58491(18) 0.81224(14) 0.41271(7) 0.0321(4) Uani 1 1 d . . . . .
C13 C 0.49680(18) 0.42416(14) 0.10383(7) 0.0317(4) Uani 1 1 d . . . . .
C23 C 0.8144(2) 0.13628(15) 0.05716(7) 0.0351(4) Uani 1 1 d . . . . .
C92 C 0.52508(18) 0.81982(16) 0.34234(7) 0.0364(5) Uani 1 1 d . . . . .
C14 C 0.55691(19) 0.41015(14) 0.06340(7) 0.0339(4) Uani 1 1 d . . . . .
H14 H 0.518785 0.449574 0.040643 0.041 Uiso 1 1 calc R U . . .
C109 C 0.92764(18) 0.59136(14) 0.41061(7) 0.0314(4) Uani 1 1 d . . . . .
C44 C 1.00581(17) 0.19655(13) 0.40093(7) 0.0309(4) Uani 1 1 d . . . . .
C19 C 0.9445(2) 0.21560(16) 0.06737(7) 0.0371(5) Uani 1 1 d . . . . .
C1 C 0.47288(18) 0.39727(15) 0.17949(7) 0.0334(4) Uani 1 1 d . . . . .
C105 C 0.66312(19) 0.77937(14) 0.44437(7) 0.0321(4) Uani 1 1 d . . . . .
H105 H 0.638110 0.806528 0.470658 0.038 Uiso 1 1 calc R U . . .
C31 C 0.68311(19) 0.06999(15) 0.44350(7) 0.0347(4) Uani 1 1 d . . . . .
C85 C 0.58725(19) 0.69921(15) 0.07348(7) 0.0368(5) Uani 1 1 d . . . . .
C110 C 0.91395(19) 0.50998(15) 0.42646(7) 0.0345(4) Uani 1 1 d . . . . .
C32 C 0.5847(2) 0.04599(16) 0.45110(8) 0.0393(5) Uani 1 1 d . . . . .
H32 H 0.593763 -0.015698 0.456495 0.047 Uiso 1 1 calc R U . . .
C6 C 0.46895(19) 0.46941(16) 0.20209(7) 0.0359(5) Uani 1 1 d . . . . .
C48 C 1.07000(19) 0.09445(16) 0.30998(7) 0.0369(5) Uani 1 1 d . . . . .
C108 C 0.8306(2) 0.68241(16) 0.48429(7) 0.0404(5) Uani 1 1 d . . . . .
H10A H 0.815331 0.629067 0.497387 0.061 Uiso 1 1 calc R U . . .
H10B H 0.798804 0.731257 0.503485 0.061 Uiso 1 1 calc R U . . .
H10C H 0.914422 0.667937 0.478992 0.061 Uiso 1 1 calc R U . . .
C20 C 1.0381(2) 0.13772(17) 0.05864(8) 0.0407(5) Uani 1 1 d . . . . .
H20 H 1.114640 0.137420 0.059172 0.049 Uiso 1 1 calc R U . . .
C33 C 0.4745(2) 0.11039(17) 0.45089(8) 0.0410(5) Uani 1 1 d . . . . .
H33 H 0.408345 0.093049 0.455488 0.049 Uiso 1 1 calc R U . . .
C79 C 0.6692(2) 0.84883(17) 0.01417(7) 0.0402(5) Uani 1 1 d . . . . .
H79A H 0.675221 0.792397 0.002854 0.060 Uiso 1 1 calc R U . . .
H79B H 0.706641 0.881605 -0.006531 0.060 Uiso 1 1 calc R U . . .
H79C H 0.587235 0.885779 0.019533 0.060 Uiso 1 1 calc R U . . .
C111 C 1.0115(2) 0.43148(15) 0.42704(8) 0.0396(5) Uani 1 1 d . . . . .
H111 H 1.003377 0.375975 0.437465 0.048 Uiso 1 1 calc R U . . .
C22 C 0.9109(2) 0.06065(16) 0.04832(8) 0.0409(5) Uani 1 1 d . . . . .
H22 H 0.900259 0.007753 0.041534 0.049 Uiso 1 1 calc R U . . .
C63 C 0.98315(18) 0.75921(17) 0.15413(7) 0.0386(5) Uani 1 1 d . . . . .
C56 C 0.9878(2) 0.35014(16) 0.31455(8) 0.0408(5) Uani 1 1 d . . . . .
H56 H 0.968127 0.345649 0.345928 0.049 Uiso 1 1 calc R U . . .
C93 C 0.4811(2) 0.75495(18) 0.33223(8) 0.0420(5) Uani 1 1 d . . . . .
C2 C 0.4188(2) 0.33628(17) 0.19602(8) 0.0410(5) Uani 1 1 d . . . . .
C34 C 0.4615(2) 0.20003(17) 0.44396(8) 0.0418(5) Uani 1 1 d . . . . .
H34 H 0.385624 0.244119 0.443930 0.050 Uiso 1 1 calc R U . . .
C46 C 1.12889(19) 0.19500(16) 0.39931(8) 0.0392(5) Uani 1 1 d . . . . .
H46A H 1.133584 0.250039 0.383755 0.059 Uiso 1 1 calc R U . . .
H46B H 1.181260 0.142485 0.384803 0.059 Uiso 1 1 calc R U . . .
H46C H 1.151547 0.191460 0.428331 0.059 Uiso 1 1 calc R U . . .
C51 C 1.0982(2) 0.24060(18) 0.25971(8) 0.0447(5) Uani 1 1 d . . . . .
H51 H 1.107738 0.289908 0.242280 0.054 Uiso 1 1 calc R U . . .
C21 C 1.0220(2) 0.06057(16) 0.04919(8) 0.0432(5) Uani 1 1 d . . . . .
H21 H 1.087073 0.007923 0.043332 0.052 Uiso 1 1 calc R U . . .
C35 C 0.5570(2) 0.22773(15) 0.43699(7) 0.0377(5) Uani 1 1 d . . . . .
C81 C 0.46539(19) 0.84062(15) 0.10396(7) 0.0339(4) Uani 1 1 d . . . . .
C114 C 1.03734(19) 0.59344(15) 0.39507(7) 0.0351(4) Uani 1 1 d . . . . .
C107 C 0.4632(2) 0.87277(17) 0.42616(8) 0.0407(5) Uani 1 1 d . . . . .
H10D H 0.452412 0.870463 0.457289 0.061 Uiso 1 1 calc R U . . .
H10E H 0.406953 0.852319 0.414967 0.061 Uiso 1 1 calc R U . . .
H10F H 0.451291 0.934743 0.414953 0.061 Uiso 1 1 calc R U . . .
C113 C 1.1324(2) 0.51291(16) 0.39679(8) 0.0404(5) Uani 1 1 d . . . . .
H113 H 1.207253 0.513133 0.386789 0.048 Uiso 1 1 calc R U . . .
C112 C 1.1197(2) 0.43298(16) 0.41275(8) 0.0427(5) Uani 1 1 d . . . . .
H112 H 1.185594 0.378998 0.413870 0.051 Uiso 1 1 calc R U . . .
C27 C 0.6931(2) 0.13211(16) 0.05856(8) 0.0428(5) Uani 1 1 d . . . . .
H27 H 0.635802 0.194793 0.060350 0.051 Uiso 1 1 calc R U . . .
C82 C 0.3705(2) 0.81370(16) 0.10419(8) 0.0403(5) Uani 1 1 d . . . . .
H82 H 0.296195 0.852248 0.114511 0.048 Uiso 1 1 calc R U . . .
C59 C 0.7869(2) 0.23119(18) 0.19069(7) 0.0467(6) Uani 1 1 d . . . . .
H59A H 0.828806 0.167257 0.185048 0.056 Uiso 1 1 calc R U . . .
H59B H 0.845537 0.258381 0.193714 0.056 Uiso 1 1 calc R U . . .
C115 C 0.7960(2) 0.50362(15) 0.44112(8) 0.0406(5) Uani 1 1 d . . . . .
H115 H 0.739017 0.566029 0.444317 0.049 Uiso 1 1 calc R U . . .
C10 C 0.5363(2) 0.53026(17) 0.18580(8) 0.0422(5) Uani 1 1 d . . . . .
H10 H 0.551736 0.525895 0.154347 0.051 Uiso 1 1 calc R U . . .
C5 C 0.4061(2) 0.48050(19) 0.24173(8) 0.0467(6) Uani 1 1 d . . . . .
H5 H 0.402212 0.528756 0.257696 0.056 Uiso 1 1 calc R U . . .
C61 C 0.7829(2) 0.19845(18) 0.27127(7) 0.0437(5) Uani 1 1 d . . . . .
H61A H 0.844831 0.224196 0.269875 0.052 Uiso 1 1 calc R U . . .
H61B H 0.820539 0.132375 0.270382 0.052 Uiso 1 1 calc R U . . .
C78 C 1.03945(19) 0.81008(18) 0.06985(8) 0.0412(5) Uani 1 1 d . . . . .
H78A H 1.055512 0.854851 0.084531 0.062 Uiso 1 1 calc R U . . .
H78B H 1.044401 0.824759 0.039073 0.062 Uiso 1 1 calc R U . . .
H78C H 1.096502 0.750241 0.076619 0.062 Uiso 1 1 calc R U . . .
C86 C 0.44828(19) 0.93233(15) 0.11873(8) 0.0371(5) Uani 1 1 d . . . . .
H86 H 0.526367 0.933447 0.123172 0.045 Uiso 1 1 calc R U . . .
C97 C 0.4941(2) 0.90558(18) 0.32064(8) 0.0442(6) Uani 1 1 d . . . . .
C16 C 0.3744(2) 0.49220(17) 0.10575(8) 0.0433(5) Uani 1 1 d . . . . .
H16A H 0.372446 0.545290 0.119190 0.065 Uiso 1 1 calc R U . . .
H16B H 0.322429 0.465315 0.122457 0.065 Uiso 1 1 calc R U . . .
H16C H 0.348991 0.510036 0.076864 0.065 Uiso 1 1 calc R U . . .
C83 C 0.3820(2) 0.73189(17) 0.08970(9) 0.0449(5) Uani 1 1 d . . . . .
H83 H 0.316096 0.714779 0.090042 0.054 Uiso 1 1 calc R U . . .
C53 C 1.0496(2) 0.01557(16) 0.33639(8) 0.0438(5) Uani 1 1 d . . . . .
H53 H 0.973546 0.040343 0.353280 0.053 Uiso 1 1 calc R U . . .
C68 C 1.0108(2) 0.82440(19) 0.17294(8) 0.0448(6) Uani 1 1 d . . . . .
C17 C 0.7029(2) 0.34070(18) 0.00525(7) 0.0459(6) Uani 1 1 d . . . . .
H17A H 0.784722 0.334695 0.000786 0.069 Uiso 1 1 calc R U . . .
H17B H 0.655537 0.395620 -0.010457 0.069 Uiso 1 1 calc R U . . .
H17C H 0.692885 0.288385 -0.004997 0.069 Uiso 1 1 calc R U . . .
C49 C 1.1261(2) 0.08440(18) 0.26916(8) 0.0442(5) Uani 1 1 d . . . . .
H49 H 1.154851 0.026610 0.258220 0.053 Uiso 1 1 calc R U . . .
C64 C 1.0343(2) 0.66699(18) 0.16539(8) 0.0472(6) Uani 1 1 d . . . . .
C118 C 1.0552(2) 0.68033(16) 0.37853(8) 0.0409(5) Uani 1 1 d . . . . .
H118 H 0.978245 0.724867 0.370704 0.049 Uiso 1 1 calc R U . . .
C50 C 1.1405(2) 0.1563(2) 0.24446(8) 0.0492(6) Uani 1 1 d . . . . .
H50 H 1.179590 0.147665 0.216933 0.059 Uiso 1 1 calc R U . . .
C89 C 0.7045(2) 0.63310(17) 0.05805(9) 0.0449(6) Uani 1 1 d . . . . .
H89 H 0.760744 0.665545 0.053853 0.054 Uiso 1 1 calc R U . . .
C60 C 0.7128(2) 0.2353(2) 0.23268(7) 0.0460(6) Uani 1 1 d . . . . .
H60A H 0.662955 0.298760 0.236483 0.055 Uiso 1 1 calc R U . . .
H60B H 0.661376 0.200881 0.231067 0.055 Uiso 1 1 calc R U . . .
C94 C 0.4045(2) 0.7785(2) 0.30002(8) 0.0541(7) Uani 1 1 d . . . . .
H94 H 0.372501 0.736350 0.293157 0.065 Uiso 1 1 calc R U . . .
C62 C 0.7093(2) 0.2195(2) 0.31372(7) 0.0471(6) Uani 1 1 d . . . . .
H62A H 0.661283 0.181090 0.318491 0.057 Uiso 1 1 calc R U . . .
H62B H 0.655961 0.282991 0.311551 0.057 Uiso 1 1 calc R U . . .
C84 C 0.4894(2) 0.67537(17) 0.07477(8) 0.0441(5) Uani 1 1 d . . . . .
H84 H 0.496806 0.619037 0.065172 0.053 Uiso 1 1 calc R U . . .
C36 C 0.8022(2) -0.00323(16) 0.44052(9) 0.0454(6) Uani 1 1 d . . . . .
H36 H 0.861530 0.026333 0.437093 0.055 Uiso 1 1 calc R U . . .
C58 C 1.0698(2) 0.40290(18) 0.30632(9) 0.0507(6) Uani 1 1 d . . . . .
H58A H 1.082800 0.414916 0.275608 0.076 Uiso 1 1 calc R U . . .
H58B H 1.143999 0.367593 0.318232 0.076 Uiso 1 1 calc R U . . .
H58C H 1.035333 0.460034 0.319837 0.076 Uiso 1 1 calc R U . . .
C72 C 0.9466(2) 0.92434(18) 0.16397(8) 0.0444(5) Uani 1 1 d . . . . .
H72 H 0.914070 0.932838 0.135625 0.053 Uiso 1 1 calc R U . . .
C24 C 0.9658(2) 0.29934(19) 0.07742(10) 0.0504(6) Uani 1 1 d . . . . .
H24 H 0.889036 0.344775 0.086397 0.060 Uiso 1 1 calc R U . . .
C45 C 0.8025(3) 0.1826(2) 0.49944(8) 0.0515(6) Uani 1 1 d . . . . .
H45A H 0.817261 0.119225 0.508707 0.077 Uiso 1 1 calc R U . . .
H45B H 0.719809 0.217534 0.504710 0.077 Uiso 1 1 calc R U . . .
H45C H 0.848007 0.205749 0.515365 0.077 Uiso 1 1 calc R U . . .
C3 C 0.3566(2) 0.3511(2) 0.23582(9) 0.0508(6) Uani 1 1 d . . . . .
H3 H 0.318646 0.311060 0.247659 0.061 Uiso 1 1 calc R U . . .
C116 C 0.7559(2) 0.46182(19) 0.40751(10) 0.0520(6) Uani 1 1 d . . . . .
H11A H 0.808763 0.399593 0.404763 0.078 Uiso 1 1 calc R U . . .
H11B H 0.755804 0.496578 0.380137 0.078 Uiso 1 1 calc R U . . .
H11C H 0.677317 0.462446 0.416058 0.078 Uiso 1 1 calc R U . . .
C39 C 0.5384(2) 0.32713(17) 0.43021(11) 0.0568(8) Uani 1 1 d . . . . .
H39 H 0.616145 0.332432 0.422727 0.068 Uiso 1 1 calc R U . . .
C4 C 0.3496(3) 0.4228(2) 0.25807(9) 0.0556(7) Uani 1 1 d . . . . .
H4 H 0.305819 0.432473 0.284725 0.067 Uiso 1 1 calc R U . . .
C37 C 0.8169(2) -0.05621(18) 0.40125(10) 0.0533(7) Uani 1 1 d . . . . .
H37A H 0.896812 -0.098837 0.398019 0.080 Uiso 1 1 calc R U . . .
H37B H 0.800171 -0.014356 0.375857 0.080 Uiso 1 1 calc R U . . .
H37C H 0.763249 -0.089218 0.404819 0.080 Uiso 1 1 calc R U . . .
C98 C 0.5173(2) 0.66149(19) 0.35495(8) 0.0462(6) Uani 1 1 d . . . . .
H98 H 0.598063 0.646872 0.363236 0.055 Uiso 1 1 calc R U . . .
C57 C 0.8749(2) 0.40053(19) 0.29322(11) 0.0567(7) Uani 1 1 d . . . . .
H57A H 0.841384 0.461995 0.302387 0.085 Uiso 1 1 calc R U . . .
H57B H 0.819995 0.369315 0.301343 0.085 Uiso 1 1 calc R U . . .
H57C H 0.890916 0.402592 0.262259 0.085 Uiso 1 1 calc R U . . .
C28 C 0.6716(3) 0.0760(2) 0.09860(10) 0.0552(7) Uani 1 1 d . . . . .
H28A H 0.727694 0.014377 0.097811 0.083 Uiso 1 1 calc R U . . .
H28B H 0.592760 0.075087 0.099713 0.083 Uiso 1 1 calc R U . . .
H28C H 0.680529 0.102730 0.123864 0.083 Uiso 1 1 calc R U . . .
C7 C 0.4289(3) 0.25515(19) 0.17247(10) 0.0529(6) Uani 1 1 d . . . . .
H7 H 0.496713 0.244548 0.150965 0.063 Uiso 1 1 calc R U . . .
C69 C 0.9948(2) 0.59888(18) 0.14782(10) 0.0550(7) Uani 1 1 d . . . . .
H69 H 0.908821 0.627210 0.146441 0.066 Uiso 1 1 calc R U . . .
C96 C 0.4190(2) 0.9239(2) 0.28821(9) 0.0573(8) Uani 1 1 d . . . . .
H96 H 0.397769 0.980913 0.272647 0.069 Uiso 1 1 calc R U . . .
C11 C 0.4706(3) 0.62907(19) 0.19367(10) 0.0561(7) Uani 1 1 d . . . . .
H11J H 0.461594 0.636502 0.224294 0.084 Uiso 1 1 calc R U . . .
H11K H 0.393926 0.648595 0.182497 0.084 Uiso 1 1 calc R U . . .
H11L H 0.514105 0.665608 0.179264 0.084 Uiso 1 1 calc R U . . .
C95 C 0.3749(2) 0.8611(2) 0.27822(9) 0.0612(8) Uani 1 1 d . . . . .
H95 H 0.323674 0.875345 0.256103 0.073 Uiso 1 1 calc R U . . .
C124 C 0.8505(3) 0.6719(2) 0.29617(8) 0.0603(8) Uani 1 1 d . . . . .
H12A H 0.932633 0.664255 0.298250 0.072 Uiso 0.571(9) 1 calc R U P A 1
H12B H 0.848419 0.611487 0.292984 0.072 Uiso 0.571(9) 1 calc R U P A 1
H12C H 0.903970 0.705267 0.288393 0.072 Uiso 0.429(9) 1 calc R U P A 2
H12D H 0.898873 0.607462 0.300743 0.072 Uiso 0.429(9) 1 calc R U P A 2
C101 C 0.5436(2) 0.97469(18) 0.33042(9) 0.0508(6) Uani 1 1 d . . . . .
H101 H 0.579865 0.954259 0.358165 0.061 Uiso 1 1 calc R U . . .
C67 C 1.0948(2) 0.7934(3) 0.20259(9) 0.0610(8) Uani 1 1 d . . . . .
H67 H 1.115358 0.835509 0.215912 0.073 Uiso 1 1 calc R U . . .
C12 C 0.6534(2) 0.4964(2) 0.20525(10) 0.0541(7) Uani 1 1 d . . . . .
H12P H 0.696126 0.536424 0.194967 0.081 Uiso 1 1 calc R U . . .
H12Q H 0.698278 0.435350 0.196937 0.081 Uiso 1 1 calc R U . . .
H12R H 0.641067 0.495717 0.236320 0.081 Uiso 1 1 calc R U . . .
C54 C 1.0404(3) -0.05537(19) 0.30914(10) 0.0565(7) Uani 1 1 d . . . . .
H54A H 1.116879 -0.087809 0.295477 0.085 Uiso 1 1 calc R U . . .
H54B H 0.985913 -0.025552 0.287281 0.085 Uiso 1 1 calc R U . . .
H54C H 1.012477 -0.097960 0.327291 0.085 Uiso 1 1 calc R U . . .
C117 C 0.7975(3) 0.44943(19) 0.48427(10) 0.0576(7) Uani 1 1 d . . . . .
H11D H 0.718546 0.452317 0.493856 0.086 Uiso 1 1 calc R U . . .
H11E H 0.827303 0.474888 0.505214 0.086 Uiso 1 1 calc R U . . .
H11F H 0.847589 0.386562 0.481212 0.086 Uiso 1 1 calc R U . . .
C120 C 1.0951(3) 0.71798(18) 0.41384(10) 0.0520(6) Uani 1 1 d . . . . .
H12E H 1.167230 0.673459 0.423917 0.078 Uiso 1 1 calc R U . . .
H12F H 1.035171 0.731395 0.437482 0.078 Uiso 1 1 calc R U . . .
H12G H 1.108580 0.773255 0.402778 0.078 Uiso 1 1 calc R U . . .
C73 C 0.8439(3) 0.9582(2) 0.19724(10) 0.0567(7) Uani 1 1 d . . . . .
H73A H 0.872355 0.945123 0.225772 0.085 Uiso 1 1 calc R U . . .
H73B H 0.789002 0.927736 0.195200 0.085 Uiso 1 1 calc R U . . .
H73C H 0.804896 1.023281 0.191971 0.085 Uiso 1 1 calc R U . . .
C55 C 1.1417(3) -0.02899(19) 0.36808(9) 0.0576(7) Uani 1 1 d . . . . .
H55A H 1.126336 -0.079997 0.383964 0.086 Uiso 1 1 calc R U . . .
H55B H 1.139527 0.014819 0.387902 0.086 Uiso 1 1 calc R U . . .
H55C H 1.218423 -0.050429 0.352729 0.086 Uiso 1 1 calc R U . . .
C121 C 0.6531(3) 0.7889(3) 0.20313(8) 0.0651(9) Uani 1 1 d . . . . .
H12H H 0.633215 0.849568 0.213264 0.078 Uiso 0.571(9) 1 calc R U P A 1
H12I H 0.578994 0.782476 0.198233 0.078 Uiso 0.571(9) 1 calc R U P A 1
H12J H 0.587782 0.847192 0.204250 0.078 Uiso 0.429(9) 1 calc R U P A 2
H12K H 0.619109 0.741186 0.204783 0.078 Uiso 0.429(9) 1 calc R U P A 2
C65 C 1.1186(2) 0.6406(2) 0.19477(10) 0.0628(8) Uani 1 1 d . . . . .
H65 H 1.156199 0.578377 0.202426 0.075 Uiso 1 1 calc R U . . .
C29 C 0.6731(3) 0.0948(2) 0.01879(10) 0.0582(7) Uani 1 1 d . . . . .
H29A H 0.685429 0.132243 -0.006442 0.087 Uiso 1 1 calc R U . . .
H29B H 0.593469 0.095410 0.020738 0.087 Uiso 1 1 calc R U . . .
H29C H 0.727627 0.032949 0.016572 0.087 Uiso 1 1 calc R U . . .
C119 C 1.1386(3) 0.6695(2) 0.33876(9) 0.0558(7) Uani 1 1 d . . . . .
H11G H 1.141452 0.728459 0.327882 0.084 Uiso 1 1 calc R U . . .
H11H H 1.111660 0.644042 0.316970 0.084 Uiso 1 1 calc R U . . .
H11I H 1.216245 0.629151 0.345876 0.084 Uiso 1 1 calc R U . . .
C87 C 0.3954(3) 1.00568(19) 0.08456(11) 0.0621(8) Uani 1 1 d . . . . .
H87A H 0.444559 0.993413 0.057962 0.093 Uiso 1 1 calc R U . . .
H87B H 0.389628 1.064052 0.093597 0.093 Uiso 1 1 calc R U . . .
H87C H 0.317828 1.006921 0.080074 0.093 Uiso 1 1 calc R U . . .
C88 C 0.3740(3) 0.9515(2) 0.16070(10) 0.0603(7) Uani 1 1 d . . . . .
H88A H 0.294227 0.957964 0.156341 0.090 Uiso 1 1 calc R U . . .
H88B H 0.374491 1.007302 0.170762 0.090 Uiso 1 1 calc R U . . .
H88C H 0.405590 0.901561 0.181933 0.090 Uiso 1 1 calc R U . . .
C91 C 0.7485(3) 0.55531(19) 0.09174(11) 0.0618(8) Uani 1 1 d . . . . .
H91A H 0.696016 0.521223 0.095724 0.093 Uiso 1 1 calc R U . . .
H91B H 0.751078 0.579269 0.118684 0.093 Uiso 1 1 calc R U . . .
H91C H 0.826444 0.515586 0.082393 0.093 Uiso 1 1 calc R U . . .
C38 C 0.8245(3) -0.0671(2) 0.48051(11) 0.0656(8) Uani 1 1 d . . . . .
H38A H 0.771144 -0.100379 0.483325 0.098 Uiso 1 1 calc R U . . .
H38B H 0.812016 -0.032436 0.505465 0.098 Uiso 1 1 calc R U . . .
H38C H 0.904648 -0.109604 0.478444 0.098 Uiso 1 1 calc R U . . .
C90 C 0.7012(3) 0.5964(2) 0.01560(11) 0.0674(9) Uani 1 1 d . . . . .
H90A H 0.779738 0.558444 0.005846 0.101 Uiso 1 1 calc R U . . .
H90B H 0.670949 0.646727 -0.005605 0.101 Uiso 1 1 calc R U . . .
H90C H 0.650764 0.560677 0.019411 0.101 Uiso 1 1 calc R U . . .
C66 C 1.1484(3) 0.7029(3) 0.21281(10) 0.0705(10) Uani 1 1 d . . . . .
H66 H 1.206553 0.683211 0.232574 0.085 Uiso 1 1 calc R U . . .
C70 C 1.0459(3) 0.5773(2) 0.10255(11) 0.0642(8) Uani 1 1 d . . . . .
H70A H 1.130714 0.556027 0.101820 0.096 Uiso 1 1 calc R U . . .
H70B H 1.017942 0.631709 0.083384 0.096 Uiso 1 1 calc R U . . .
H70C H 1.021813 0.530443 0.093407 0.096 Uiso 1 1 calc R U . . .
C9 C 0.4502(3) 0.1691(2) 0.20149(13) 0.0729(10) Uani 1 1 d . . . . .
H9A H 0.516509 0.159241 0.218127 0.109 Uiso 1 1 calc R U . . .
H9B H 0.466576 0.117958 0.184186 0.109 Uiso 1 1 calc R U . . .
H9C H 0.381066 0.174951 0.220783 0.109 Uiso 1 1 calc R U . . .
C74 C 1.0238(3) 0.9810(2) 0.16174(11) 0.0626(8) Uani 1 1 d . . . . .
H74A H 0.979804 1.043174 0.151890 0.094 Uiso 1 1 calc R U . . .
H74B H 1.091589 0.956132 0.141859 0.094 Uiso 1 1 calc R U . . .
H74C H 1.049439 0.980076 0.190049 0.094 Uiso 1 1 calc R U . . .
C99 C 0.5213(3) 0.5883(2) 0.32718(11) 0.0674(8) Uani 1 1 d . . . . .
H99A H 0.442308 0.596202 0.320967 0.101 Uiso 1 1 calc R U . . .
H99B H 0.556627 0.529170 0.342170 0.101 Uiso 1 1 calc R U . . .
H99C H 0.567531 0.592249 0.300500 0.101 Uiso 1 1 calc R U . . .
C102 C 0.6388(3) 0.9808(2) 0.29651(12) 0.0751(10) Uani 1 1 d . . . . .
H10G H 0.606509 0.997978 0.268648 0.113 Uiso 1 1 calc R U . . .
H10H H 0.701898 0.922178 0.295680 0.113 Uiso 1 1 calc R U . . .
H10I H 0.668905 1.026120 0.303538 0.113 Uiso 1 1 calc R U . . .
C100 C 0.4419(4) 0.6587(2) 0.39607(10) 0.0712(9) Uani 1 1 d . . . . .
H10J H 0.451396 0.698326 0.415835 0.107 Uiso 1 1 calc R U . . .
H10K H 0.465620 0.596908 0.409070 0.107 Uiso 1 1 calc R U . . .
H10L H 0.360418 0.678927 0.389685 0.107 Uiso 1 1 calc R U . . .
C103 C 0.4506(3) 1.0685(2) 0.33510(12) 0.0739(10) Uani 1 1 d . . . . .
H10M H 0.485444 1.108505 0.344908 0.111 Uiso 1 1 calc R U . . .
H10N H 0.388180 1.064025 0.355859 0.111 Uiso 1 1 calc R U . . .
H10O H 0.418963 1.092956 0.307537 0.111 Uiso 1 1 calc R U . . .
C8 C 0.3216(4) 0.2728(2) 0.14858(12) 0.0848(12) Uani 1 1 d . . . . .
H8A H 0.253471 0.283817 0.168897 0.127 Uiso 1 1 calc R U . . .
H8B H 0.331750 0.220284 0.133013 0.127 Uiso 1 1 calc R U . . .
H8C H 0.310544 0.325644 0.128468 0.127 Uiso 1 1 calc R U . . .
C26 C 1.0149(4) 0.3401(2) 0.03822(13) 0.0809(11) Uani 1 1 d . . . . .
H26A H 1.027190 0.394020 0.045403 0.121 Uiso 1 1 calc R U . . .
H26B H 0.960312 0.356495 0.015933 0.121 Uiso 1 1 calc R U . . .
H26C H 1.089016 0.296169 0.027974 0.121 Uiso 1 1 calc R U . . .
C25 C 1.0425(4) 0.2794(3) 0.11411(14) 0.0927(13) Uani 1 1 d . . . . .
H25A H 1.121311 0.240628 0.105097 0.139 Uiso 1 1 calc R U . . .
H25B H 1.011580 0.248762 0.138080 0.139 Uiso 1 1 calc R U . . .
H25C H 1.044204 0.335903 0.122869 0.139 Uiso 1 1 calc R U . . .
C41 C 0.4646(3) 0.3713(2) 0.39342(16) 0.0918(14) Uani 1 1 d . . . . .
H41A H 0.386493 0.369500 0.400255 0.138 Uiso 1 1 calc R U . . .
H41B H 0.499505 0.339115 0.367868 0.138 Uiso 1 1 calc R U . . .
H41C H 0.459847 0.434081 0.388282 0.138 Uiso 1 1 calc R U . . .
C71 C 1.0176(4) 0.5114(2) 0.17643(14) 0.0901(13) Uani 1 1 d . . . . .
H71A H 0.980003 0.474272 0.165675 0.135 Uiso 1 1 calc R U . . .
H71B H 0.986006 0.525794 0.205532 0.135 Uiso 1 1 calc R U . . .
H71C H 1.101316 0.478177 0.176316 0.135 Uiso 1 1 calc R U . . .
C40 C 0.4881(5) 0.3751(3) 0.47041(16) 0.1084(18) Uani 1 1 d . . . . .
H40A H 0.477850 0.438974 0.465011 0.163 Uiso 1 1 calc R U . . .
H40B H 0.541020 0.348210 0.493025 0.163 Uiso 1 1 calc R U . . .
H40C H 0.412827 0.369295 0.479230 0.163 Uiso 1 1 calc R U . . .
C122 C 0.7048(5) 0.7212(5) 0.23965(15) 0.0569(17) Uani 0.571(9) 1 d . . P A 1
H12L H 0.645332 0.728861 0.263817 0.068 Uiso 0.571(9) 1 calc R U P A 1
H12M H 0.725620 0.659627 0.230457 0.068 Uiso 0.571(9) 1 calc R U P A 1
C123 C 0.8102(4) 0.7308(4) 0.25444(13) 0.0456(15) Uani 0.571(9) 1 d . . P A 1
H12N H 0.793029 0.794727 0.259272 0.055 Uiso 0.571(9) 1 calc R U P A 1
H12O H 0.874075 0.713396 0.231848 0.055 Uiso 0.571(9) 1 calc R U P A 1
C1A C 0.7215(6) 0.7750(6) 0.24388(18) 0.050(2) Uani 0.429(9) 1 d . . P A 2
H1AA H 0.779830 0.804480 0.237854 0.060 Uiso 0.429(9) 1 calc R U P A 2
H1AB H 0.666553 0.805507 0.267296 0.060 Uiso 0.429(9) 1 calc R U P A 2
C1B C 0.7796(8) 0.6819(6) 0.2580(2) 0.059(2) Uani 0.429(9) 1 d . . P A 2
H1BA H 0.831811 0.650271 0.234226 0.071 Uiso 0.429(9) 1 calc R U P A 2
H1BB H 0.721186 0.653029 0.265825 0.071 Uiso 0.429(9) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N2 1.9593(17) . ?
Zn1 N1 1.9651(18) . ?
Zn1 C59 1.945(2) . ?
Zn4 N8 1.9822(17) . ?
Zn4 N7 1.9721(17) . ?
Zn4 C124 1.961(3) . ?
Zn2 N3 1.9591(17) . ?
Zn2 N4 1.9710(17) . ?
Zn2 C62 1.943(2) . ?
Zn3 N6 1.9850(18) . ?
Zn3 N5 1.9675(18) . ?
Zn3 C121 1.970(3) . ?
N3 C30 1.437(3) . ?
N3 C42 1.327(3) . ?
N8 C106 1.332(3) . ?
N8 C109 1.437(3) . ?
N6 C77 1.329(3) . ?
N6 C80 1.436(3) . ?
N4 C47 1.442(3) . ?
N4 C44 1.322(3) . ?
N7 C104 1.335(3) . ?
N7 C92 1.429(3) . ?
N2 C18 1.434(3) . ?
N2 C15 1.322(3) . ?
N1 C13 1.323(3) . ?
N1 C1 1.443(3) . ?
N5 C75 1.327(3) . ?
N5 C63 1.441(3) . ?
C77 C76 1.400(3) . ?
C77 C79 1.512(3) . ?
C106 C105 1.407(3) . ?
C106 C108 1.510(3) . ?
C18 C23 1.410(3) . ?
C18 C19 1.406(3) . ?
C47 C52 1.404(3) . ?
C47 C48 1.407(3) . ?
C76 H76 0.9500 . ?
C76 C75 1.403(3) . ?
C80 C85 1.408(3) . ?
C80 C81 1.409(3) . ?
C30 C31 1.405(3) . ?
C30 C35 1.399(3) . ?
C15 C14 1.400(3) . ?
C15 C17 1.515(3) . ?
C42 C43 1.406(3) . ?
C42 C45 1.510(3) . ?
C75 C78 1.521(3) . ?
C52 C56 1.516(3) . ?
C52 C51 1.396(3) . ?
C43 H43 0.9500 . ?
C43 C44 1.408(3) . ?
C104 C105 1.397(3) . ?
C104 C107 1.513(3) . ?
C13 C14 1.409(3) . ?
C13 C16 1.513(3) . ?
C23 C22 1.387(3) . ?
C23 C27 1.525(3) . ?
C92 C93 1.411(4) . ?
C92 C97 1.406(3) . ?
C14 H14 0.9500 . ?
C109 C110 1.406(3) . ?
C109 C114 1.408(3) . ?
C44 C46 1.513(3) . ?
C19 C20 1.389(3) . ?
C19 C24 1.525(3) . ?
C1 C6 1.403(3) . ?
C1 C2 1.402(3) . ?
C105 H105 0.9500 . ?
C31 C32 1.397(3) . ?
C31 C36 1.518(3) . ?
C85 C89 1.522(3) . ?
C85 C84 1.393(3) . ?
C110 C111 1.393(3) . ?
C110 C115 1.523(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.382(3) . ?
C6 C10 1.516(3) . ?
C6 C5 1.399(3) . ?
C48 C53 1.523(3) . ?
C48 C49 1.398(3) . ?
C108 H10A 0.9800 . ?
C108 H10B 0.9800 . ?
C108 H10C 0.9800 . ?
C20 H20 0.9500 . ?
C20 C21 1.384(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.379(4) . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C111 H111 0.9500 . ?
C111 C112 1.378(4) . ?
C22 H22 0.9500 . ?
C22 C21 1.382(4) . ?
C63 C68 1.411(4) . ?
C63 C64 1.401(4) . ?
C56 H56 1.0000 . ?
C56 C58 1.528(3) . ?
C56 C57 1.528(4) . ?
C93 C94 1.397(4) . ?
C93 C98 1.519(4) . ?
C2 C3 1.403(3) . ?
C2 C7 1.523(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.396(3) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C51 H51 0.9500 . ?
C51 C50 1.377(4) . ?
C21 H21 0.9500 . ?
C35 C39 1.515(3) . ?
C81 C82 1.391(3) . ?
C81 C86 1.519(3) . ?
C114 C113 1.396(3) . ?
C114 C118 1.515(3) . ?
C107 H10D 0.9800 . ?
C107 H10E 0.9800 . ?
C107 H10F 0.9800 . ?
C113 H113 0.9500 . ?
C113 C112 1.380(4) . ?
C112 H112 0.9500 . ?
C27 H27 1.0000 . ?
C27 C28 1.532(4) . ?
C27 C29 1.528(4) . ?
C82 H82 0.9500 . ?
C82 C83 1.385(4) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 C60 1.528(3) . ?
C115 H115 1.0000 . ?
C115 C116 1.526(4) . ?
C115 C117 1.538(4) . ?
C10 H10 1.0000 . ?
C10 C11 1.526(4) . ?
C10 C12 1.528(4) . ?
C5 H5 0.9500 . ?
C5 C4 1.377(4) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 C60 1.517(3) . ?
C61 C62 1.539(3) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C86 H86 1.0000 . ?
C86 C87 1.518(4) . ?
C86 C88 1.528(4) . ?
C97 C96 1.397(4) . ?
C97 C101 1.515(4) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C83 H83 0.9500 . ?
C83 C84 1.378(4) . ?
C53 H53 1.0000 . ?
C53 C54 1.537(4) . ?
C53 C55 1.525(4) . ?
C68 C72 1.516(4) . ?
C68 C67 1.397(4) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C49 H49 0.9500 . ?
C49 C50 1.376(4) . ?
C64 C69 1.518(4) . ?
C64 C65 1.394(4) . ?
C118 H118 1.0000 . ?
C118 C120 1.528(4) . ?
C118 C119 1.526(4) . ?
C50 H50 0.9500 . ?
C89 H89 1.0000 . ?
C89 C91 1.529(4) . ?
C89 C90 1.533(4) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C94 H94 0.9500 . ?
C94 C95 1.365(5) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C84 H84 0.9500 . ?
C36 H36 1.0000 . ?
C36 C37 1.536(4) . ?
C36 C38 1.524(4) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C72 H72 1.0000 . ?
C72 C73 1.537(3) . ?
C72 C74 1.530(4) . ?
C24 H24 1.0000 . ?
C24 C26 1.516(4) . ?
C24 C25 1.515(5) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C3 H3 0.9500 . ?
C3 C4 1.379(4) . ?
C116 H11A 0.9800 . ?
C116 H11B 0.9800 . ?
C116 H11C 0.9800 . ?
C39 H39 1.0000 . ?
C39 C41 1.511(5) . ?
C39 C40 1.513(5) . ?
C4 H4 0.9500 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C98 H98 1.0000 . ?
C98 C99 1.520(4) . ?
C98 C100 1.528(4) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C7 H7 1.0000 . ?
C7 C9 1.526(4) . ?
C7 C8 1.524(5) . ?
C69 H69 1.0000 . ?
C69 C70 1.527(4) . ?
C69 C71 1.537(4) . ?
C96 H96 0.9500 . ?
C96 C95 1.381(5) . ?
C11 H11J 0.9800 . ?
C11 H11K 0.9800 . ?
C11 H11L 0.9800 . ?
C95 H95 0.9500 . ?
C124 H12A 0.9900 . ?
C124 H12B 0.9900 . ?
C124 H12C 0.9900 . ?
C124 H12D 0.9900 . ?
C124 C123 1.557(5) . ?
C124 C1B 1.532(8) . ?
C101 H101 1.0000 . ?
C101 C102 1.534(4) . ?
C101 C103 1.536(4) . ?
C67 H67 0.9500 . ?
C67 C66 1.375(5) . ?
C12 H12P 0.9800 . ?
C12 H12Q 0.9800 . ?
C12 H12R 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C117 H11D 0.9800 . ?
C117 H11E 0.9800 . ?
C117 H11F 0.9800 . ?
C120 H12E 0.9800 . ?
C120 H12F 0.9800 . ?
C120 H12G 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C121 H12H 0.9900 . ?
C121 H12I 0.9900 . ?
C121 H12J 0.9900 . ?
C121 H12K 0.9900 . ?
C121 C122 1.521(6) . ?
C121 C1A 1.573(7) . ?
C65 H65 0.9500 . ?
C65 C66 1.372(5) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C119 H11G 0.9800 . ?
C119 H11H 0.9800 . ?
C119 H11I 0.9800 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C66 H66 0.9500 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
C102 H10G 0.9800 . ?
C102 H10H 0.9800 . ?
C102 H10I 0.9800 . ?
C100 H10J 0.9800 . ?
C100 H10K 0.9800 . ?
C100 H10L 0.9800 . ?
C103 H10M 0.9800 . ?
C103 H10N 0.9800 . ?
C103 H10O 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C122 H12L 0.9900 . ?
C122 H12M 0.9900 . ?
C122 C123 1.498(8) . ?
C123 H12N 0.9900 . ?
C123 H12O 0.9900 . ?
C1A H1AA 0.9900 . ?
C1A H1AB 0.9900 . ?
C1A C1B 1.445(12) . ?
C1B H1BA 0.9900 . ?
C1B H1BB 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Zn1 N1 95.47(7) . . ?
C59 Zn1 N2 134.22(9) . . ?
C59 Zn1 N1 130.32(9) . . ?
N7 Zn4 N8 95.11(7) . . ?
C124 Zn4 N8 125.75(10) . . ?
C124 Zn4 N7 139.12(10) . . ?
N3 Zn2 N4 95.36(7) . . ?
C62 Zn2 N3 134.53(9) . . ?
C62 Zn2 N4 130.08(9) . . ?
N5 Zn3 N6 95.34(7) . . ?
N5 Zn3 C121 137.74(10) . . ?
C121 Zn3 N6 126.43(10) . . ?
C30 N3 Zn2 113.94(13) . . ?
C42 N3 Zn2 123.78(14) . . ?
C42 N3 C30 121.91(17) . . ?
C106 N8 Zn4 123.19(14) . . ?
C106 N8 C109 119.36(18) . . ?
C109 N8 Zn4 117.16(13) . . ?
C77 N6 Zn3 122.74(14) . . ?
C77 N6 C80 119.60(18) . . ?
C80 N6 Zn3 117.37(13) . . ?
C47 N4 Zn2 114.37(13) . . ?
C44 N4 Zn2 123.77(14) . . ?
C44 N4 C47 121.80(17) . . ?
C104 N7 Zn4 123.91(15) . . ?
C104 N7 C92 120.61(18) . . ?
C92 N7 Zn4 115.06(14) . . ?
C18 N2 Zn1 114.62(13) . . ?
C15 N2 Zn1 124.02(15) . . ?
C15 N2 C18 120.87(18) . . ?
C13 N1 Zn1 123.81(14) . . ?
C13 N1 C1 120.15(18) . . ?
C1 N1 Zn1 116.03(14) . . ?
C75 N5 Zn3 123.54(14) . . ?
C75 N5 C63 119.75(18) . . ?
C63 N5 Zn3 116.70(14) . . ?
N6 C77 C76 124.00(19) . . ?
N6 C77 C79 119.72(19) . . ?
C76 C77 C79 116.28(19) . . ?
N8 C106 C105 123.72(19) . . ?
N8 C106 C108 120.08(19) . . ?
C105 C106 C108 116.18(19) . . ?
C23 C18 N2 119.00(19) . . ?
C19 C18 N2 119.96(19) . . ?
C19 C18 C23 120.7(2) . . ?
C52 C47 N4 120.1(2) . . ?
C52 C47 C48 121.6(2) . . ?
C48 C47 N4 117.79(19) . . ?
C77 C76 H76 115.6 . . ?
C77 C76 C75 128.84(19) . . ?
C75 C76 H76 115.6 . . ?
C85 C80 N6 119.40(19) . . ?
C85 C80 C81 120.76(19) . . ?
C81 C80 N6 119.71(19) . . ?
C31 C30 N3 119.18(19) . . ?
C35 C30 N3 119.57(19) . . ?
C35 C30 C31 120.86(19) . . ?
N2 C15 C14 123.62(19) . . ?
N2 C15 C17 119.4(2) . . ?
C14 C15 C17 116.9(2) . . ?
N3 C42 C43 123.45(19) . . ?
N3 C42 C45 119.8(2) . . ?
C43 C42 C45 116.8(2) . . ?
N5 C75 C76 123.80(19) . . ?
N5 C75 C78 119.9(2) . . ?
C76 C75 C78 116.32(19) . . ?
C47 C52 C56 122.1(2) . . ?
C51 C52 C47 117.9(2) . . ?
C51 C52 C56 119.9(2) . . ?
C42 C43 H43 115.6 . . ?
C42 C43 C44 128.8(2) . . ?
C44 C43 H43 115.6 . . ?
N7 C104 C105 123.43(19) . . ?
N7 C104 C107 119.66(19) . . ?
C105 C104 C107 116.91(19) . . ?
N1 C13 C14 123.6(2) . . ?
N1 C13 C16 119.27(19) . . ?
C14 C13 C16 117.18(19) . . ?
C18 C23 C27 121.5(2) . . ?
C22 C23 C18 118.5(2) . . ?
C22 C23 C27 119.9(2) . . ?
C93 C92 N7 117.6(2) . . ?
C97 C92 N7 120.6(2) . . ?
C97 C92 C93 121.5(2) . . ?
C15 C14 C13 128.8(2) . . ?
C15 C14 H14 115.6 . . ?
C13 C14 H14 115.6 . . ?
C110 C109 N8 119.46(19) . . ?
C110 C109 C114 120.8(2) . . ?
C114 C109 N8 119.58(18) . . ?
N4 C44 C43 123.29(19) . . ?
N4 C44 C46 119.61(19) . . ?
C43 C44 C46 117.10(19) . . ?
C18 C19 C24 121.8(2) . . ?
C20 C19 C18 118.4(2) . . ?
C20 C19 C24 119.8(2) . . ?
C6 C1 N1 119.28(19) . . ?
C2 C1 N1 118.6(2) . . ?
C2 C1 C6 122.0(2) . . ?
C106 C105 H105 115.5 . . ?
C104 C105 C106 129.0(2) . . ?
C104 C105 H105 115.5 . . ?
C30 C31 C36 121.93(19) . . ?
C32 C31 C30 118.6(2) . . ?
C32 C31 C36 119.4(2) . . ?
C80 C85 C89 122.2(2) . . ?
C84 C85 C80 118.5(2) . . ?
C84 C85 C89 119.2(2) . . ?
C109 C110 C115 122.6(2) . . ?
C111 C110 C109 118.6(2) . . ?
C111 C110 C115 118.7(2) . . ?
C31 C32 H32 119.4 . . ?
C33 C32 C31 121.2(2) . . ?
C33 C32 H32 119.4 . . ?
C1 C6 C10 121.70(19) . . ?
C5 C6 C1 117.7(2) . . ?
C5 C6 C10 120.5(2) . . ?
C47 C48 C53 121.1(2) . . ?
C49 C48 C47 117.6(2) . . ?
C49 C48 C53 121.3(2) . . ?
C106 C108 H10A 109.5 . . ?
C106 C108 H10B 109.5 . . ?
C106 C108 H10C 109.5 . . ?
H10A C108 H10B 109.5 . . ?
H10A C108 H10C 109.5 . . ?
H10B C108 H10C 109.5 . . ?
C19 C20 H20 119.3 . . ?
C21 C20 C19 121.4(2) . . ?
C21 C20 H20 119.3 . . ?
C32 C33 H33 120.3 . . ?
C34 C33 C32 119.4(2) . . ?
C34 C33 H33 120.3 . . ?
C77 C79 H79A 109.5 . . ?
C77 C79 H79B 109.5 . . ?
C77 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C110 C111 H111 119.5 . . ?
C112 C111 C110 121.1(2) . . ?
C112 C111 H111 119.5 . . ?
C23 C22 H22 119.3 . . ?
C21 C22 C23 121.4(2) . . ?
C21 C22 H22 119.3 . . ?
C68 C63 N5 119.4(2) . . ?
C64 C63 N5 118.4(2) . . ?
C64 C63 C68 122.0(2) . . ?
C52 C56 H56 107.7 . . ?
C52 C56 C58 112.9(2) . . ?
C52 C56 C57 110.1(2) . . ?
C58 C56 H56 107.7 . . ?
C58 C56 C57 110.5(2) . . ?
C57 C56 H56 107.7 . . ?
C92 C93 C98 121.3(2) . . ?
C94 C93 C92 118.0(3) . . ?
C94 C93 C98 120.7(2) . . ?
C1 C2 C3 117.7(2) . . ?
C1 C2 C7 121.8(2) . . ?
C3 C2 C7 120.5(2) . . ?
C33 C34 H34 119.1 . . ?
C33 C34 C35 121.7(2) . . ?
C35 C34 H34 119.1 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C52 C51 H51 119.3 . . ?
C50 C51 C52 121.4(2) . . ?
C50 C51 H51 119.3 . . ?
C20 C21 H21 120.2 . . ?
C22 C21 C20 119.6(2) . . ?
C22 C21 H21 120.2 . . ?
C30 C35 C39 121.9(2) . . ?
C34 C35 C30 118.3(2) . . ?
C34 C35 C39 119.8(2) . . ?
C80 C81 C86 121.96(19) . . ?
C82 C81 C80 118.3(2) . . ?
C82 C81 C86 119.7(2) . . ?
C109 C114 C118 122.0(2) . . ?
C113 C114 C109 118.2(2) . . ?
C113 C114 C118 119.8(2) . . ?
C104 C107 H10D 109.5 . . ?
C104 C107 H10E 109.5 . . ?
C104 C107 H10F 109.5 . . ?
H10D C107 H10E 109.5 . . ?
H10D C107 H10F 109.5 . . ?
H10E C107 H10F 109.5 . . ?
C114 C113 H113 119.4 . . ?
C112 C113 C114 121.3(2) . . ?
C112 C113 H113 119.4 . . ?
C111 C112 C113 120.0(2) . . ?
C111 C112 H112 120.0 . . ?
C113 C112 H112 120.0 . . ?
C23 C27 H27 107.9 . . ?
C23 C27 C28 109.9(2) . . ?
C23 C27 C29 112.5(2) . . ?
C28 C27 H27 107.9 . . ?
C29 C27 H27 107.9 . . ?
C29 C27 C28 110.5(2) . . ?
C81 C82 H82 119.3 . . ?
C83 C82 C81 121.4(2) . . ?
C83 C82 H82 119.3 . . ?
Zn1 C59 H59A 108.7 . . ?
Zn1 C59 H59B 108.7 . . ?
H59A C59 H59B 107.6 . . ?
C60 C59 Zn1 114.34(17) . . ?
C60 C59 H59A 108.7 . . ?
C60 C59 H59B 108.7 . . ?
C110 C115 H115 108.1 . . ?
C110 C115 C116 109.9(2) . . ?
C110 C115 C117 112.2(2) . . ?
C116 C115 H115 108.1 . . ?
C116 C115 C117 110.2(2) . . ?
C117 C115 H115 108.1 . . ?
C6 C10 H10 107.6 . . ?
C6 C10 C11 113.5(2) . . ?
C6 C10 C12 109.8(2) . . ?
C11 C10 H10 107.6 . . ?
C11 C10 C12 110.6(2) . . ?
C12 C10 H10 107.6 . . ?
C6 C5 H5 119.4 . . ?
C4 C5 C6 121.3(2) . . ?
C4 C5 H5 119.4 . . ?
H61A C61 H61B 107.7 . . ?
C60 C61 H61A 108.9 . . ?
C60 C61 H61B 108.9 . . ?
C60 C61 C62 113.2(2) . . ?
C62 C61 H61A 108.9 . . ?
C62 C61 H61B 108.9 . . ?
C75 C78 H78A 109.5 . . ?
C75 C78 H78B 109.5 . . ?
C75 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C81 C86 H86 107.9 . . ?
C81 C86 C88 112.8(2) . . ?
C87 C86 C81 110.2(2) . . ?
C87 C86 H86 107.9 . . ?
C87 C86 C88 110.2(2) . . ?
C88 C86 H86 107.9 . . ?
C92 C97 C101 121.8(2) . . ?
C96 C97 C92 117.4(3) . . ?
C96 C97 C101 120.7(3) . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C82 C83 H83 120.1 . . ?
C84 C83 C82 119.8(2) . . ?
C84 C83 H83 120.1 . . ?
C48 C53 H53 107.1 . . ?
C48 C53 C54 113.1(2) . . ?
C48 C53 C55 112.1(2) . . ?
C54 C53 H53 107.1 . . ?
C55 C53 H53 107.1 . . ?
C55 C53 C54 110.0(2) . . ?
C63 C68 C72 121.8(2) . . ?
C67 C68 C63 117.3(3) . . ?
C67 C68 C72 120.7(3) . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C48 C49 H49 119.2 . . ?
C50 C49 C48 121.6(2) . . ?
C50 C49 H49 119.2 . . ?
C63 C64 C69 121.0(2) . . ?
C65 C64 C63 117.6(3) . . ?
C65 C64 C69 121.3(3) . . ?
C114 C118 H118 107.5 . . ?
C114 C118 C120 109.8(2) . . ?
C114 C118 C119 112.8(2) . . ?
C120 C118 H118 107.5 . . ?
C119 C118 H118 107.5 . . ?
C119 C118 C120 111.4(2) . . ?
C51 C50 H50 120.0 . . ?
C49 C50 C51 119.9(2) . . ?
C49 C50 H50 120.0 . . ?
C85 C89 H89 108.0 . . ?
C85 C89 C91 110.2(2) . . ?
C85 C89 C90 112.6(2) . . ?
C91 C89 H89 108.0 . . ?
C91 C89 C90 110.0(2) . . ?
C90 C89 H89 108.0 . . ?
C59 C60 H60A 108.8 . . ?
C59 C60 H60B 108.8 . . ?
C61 C60 C59 113.9(2) . . ?
C61 C60 H60A 108.8 . . ?
C61 C60 H60B 108.8 . . ?
H60A C60 H60B 107.7 . . ?
C93 C94 H94 119.4 . . ?
C95 C94 C93 121.3(3) . . ?
C95 C94 H94 119.4 . . ?
Zn2 C62 H62A 108.7 . . ?
Zn2 C62 H62B 108.7 . . ?
C61 C62 Zn2 114.03(17) . . ?
C61 C62 H62A 108.7 . . ?
C61 C62 H62B 108.7 . . ?
H62A C62 H62B 107.6 . . ?
C85 C84 H84 119.4 . . ?
C83 C84 C85 121.3(2) . . ?
C83 C84 H84 119.4 . . ?
C31 C36 H36 108.0 . . ?
C31 C36 C37 110.4(2) . . ?
C31 C36 C38 112.1(2) . . ?
C37 C36 H36 108.0 . . ?
C38 C36 H36 108.0 . . ?
C38 C36 C37 110.1(2) . . ?
C56 C58 H58A 109.5 . . ?
C56 C58 H58B 109.5 . . ?
C56 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C68 C72 H72 107.5 . . ?
C68 C72 C73 110.0(2) . . ?
C68 C72 C74 113.8(2) . . ?
C73 C72 H72 107.5 . . ?
C74 C72 H72 107.5 . . ?
C74 C72 C73 110.4(2) . . ?
C19 C24 H24 107.5 . . ?
C26 C24 C19 111.0(2) . . ?
C26 C24 H24 107.5 . . ?
C25 C24 C19 111.4(3) . . ?
C25 C24 H24 107.5 . . ?
C25 C24 C26 111.7(3) . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C2 C3 H3 119.4 . . ?
C4 C3 C2 121.1(2) . . ?
C4 C3 H3 119.4 . . ?
C115 C116 H11A 109.5 . . ?
C115 C116 H11B 109.5 . . ?
C115 C116 H11C 109.5 . . ?
H11A C116 H11B 109.5 . . ?
H11A C116 H11C 109.5 . . ?
H11B C116 H11C 109.5 . . ?
C35 C39 H39 107.4 . . ?
C41 C39 C35 111.5(3) . . ?
C41 C39 H39 107.4 . . ?
C41 C39 C40 111.3(3) . . ?
C40 C39 C35 111.6(3) . . ?
C40 C39 H39 107.4 . . ?
C5 C4 C3 120.2(2) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C93 C98 H98 106.8 . . ?
C93 C98 C99 113.7(2) . . ?
C93 C98 C100 111.9(2) . . ?
C99 C98 H98 106.8 . . ?
C99 C98 C100 110.3(2) . . ?
C100 C98 H98 106.8 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C2 C7 H7 107.6 . . ?
C2 C7 C9 113.2(3) . . ?
C2 C7 C8 111.4(3) . . ?
C9 C7 H7 107.6 . . ?
C8 C7 H7 107.6 . . ?
C8 C7 C9 109.1(3) . . ?
C64 C69 H69 106.7 . . ?
C64 C69 C70 112.7(3) . . ?
C64 C69 C71 113.5(3) . . ?
C70 C69 H69 106.7 . . ?
C70 C69 C71 110.0(3) . . ?
C71 C69 H69 106.7 . . ?
C97 C96 H96 119.2 . . ?
C95 C96 C97 121.6(3) . . ?
C95 C96 H96 119.2 . . ?
C10 C11 H11J 109.5 . . ?
C10 C11 H11K 109.5 . . ?
C10 C11 H11L 109.5 . . ?
H11J C11 H11K 109.5 . . ?
H11J C11 H11L 109.5 . . ?
H11K C11 H11L 109.5 . . ?
C94 C95 C96 120.2(3) . . ?
C94 C95 H95 119.9 . . ?
C96 C95 H95 119.9 . . ?
Zn4 C124 H12A 107.5 . . ?
Zn4 C124 H12B 107.5 . . ?
Zn4 C124 H12C 107.8 . . ?
Zn4 C124 H12D 107.8 . . ?
H12A C124 H12B 107.0 . . ?
H12C C124 H12D 107.1 . . ?
C123 C124 Zn4 119.2(2) . . ?
C123 C124 H12A 107.5 . . ?
C123 C124 H12B 107.5 . . ?
C1B C124 Zn4 118.0(4) . . ?
C1B C124 H12C 107.8 . . ?
C1B C124 H12D 107.8 . . ?
C97 C101 H101 107.6 . . ?
C97 C101 C102 111.2(2) . . ?
C97 C101 C103 112.9(3) . . ?
C102 C101 H101 107.6 . . ?
C102 C101 C103 109.6(3) . . ?
C103 C101 H101 107.6 . . ?
C68 C67 H67 119.5 . . ?
C66 C67 C68 121.1(3) . . ?
C66 C67 H67 119.5 . . ?
C10 C12 H12P 109.5 . . ?
C10 C12 H12Q 109.5 . . ?
C10 C12 H12R 109.5 . . ?
H12P C12 H12Q 109.5 . . ?
H12P C12 H12R 109.5 . . ?
H12Q C12 H12R 109.5 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C115 C117 H11D 109.5 . . ?
C115 C117 H11E 109.5 . . ?
C115 C117 H11F 109.5 . . ?
H11D C117 H11E 109.5 . . ?
H11D C117 H11F 109.5 . . ?
H11E C117 H11F 109.5 . . ?
C118 C120 H12E 109.5 . . ?
C118 C120 H12F 109.5 . . ?
C118 C120 H12G 109.5 . . ?
H12E C120 H12F 109.5 . . ?
H12E C120 H12G 109.5 . . ?
H12F C120 H12G 109.5 . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
Zn3 C121 H12H 107.0 . . ?
Zn3 C121 H12I 107.0 . . ?
Zn3 C121 H12J 107.9 . . ?
Zn3 C121 H12K 107.9 . . ?
H12H C121 H12I 106.7 . . ?
H12J C121 H12K 107.2 . . ?
C122 C121 Zn3 121.3(3) . . ?
C122 C121 H12H 107.0 . . ?
C122 C121 H12I 107.0 . . ?
C1A C121 Zn3 117.7(3) . . ?
C1A C121 H12J 107.9 . . ?
C1A C121 H12K 107.9 . . ?
C64 C65 H65 119.4 . . ?
C66 C65 C64 121.2(3) . . ?
C66 C65 H65 119.4 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C118 C119 H11G 109.5 . . ?
C118 C119 H11H 109.5 . . ?
C118 C119 H11I 109.5 . . ?
H11G C119 H11H 109.5 . . ?
H11G C119 H11I 109.5 . . ?
H11H C119 H11I 109.5 . . ?
C86 C87 H87A 109.5 . . ?
C86 C87 H87B 109.5 . . ?
C86 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C86 C88 H88A 109.5 . . ?
C86 C88 H88B 109.5 . . ?
C86 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C89 C91 H91A 109.5 . . ?
C89 C91 H91B 109.5 . . ?
C89 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.5 . . ?
C89 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C67 C66 H66 119.6 . . ?
C65 C66 C67 120.7(3) . . ?
C65 C66 H66 119.6 . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C72 C74 H74A 109.5 . . ?
C72 C74 H74B 109.5 . . ?
C72 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C98 C99 H99A 109.5 . . ?
C98 C99 H99B 109.5 . . ?
C98 C99 H99C 109.5 . . ?
H99A C99 H99B 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
C101 C102 H10G 109.5 . . ?
C101 C102 H10H 109.5 . . ?
C101 C102 H10I 109.5 . . ?
H10G C102 H10H 109.5 . . ?
H10G C102 H10I 109.5 . . ?
H10H C102 H10I 109.5 . . ?
C98 C100 H10J 109.5 . . ?
C98 C100 H10K 109.5 . . ?
C98 C100 H10L 109.5 . . ?
H10J C100 H10K 109.5 . . ?
H10J C100 H10L 109.5 . . ?
H10K C100 H10L 109.5 . . ?
C101 C103 H10M 109.5 . . ?
C101 C103 H10N 109.5 . . ?
C101 C103 H10O 109.5 . . ?
H10M C103 H10N 109.5 . . ?
H10M C103 H10O 109.5 . . ?
H10N C103 H10O 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
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 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C69 C71 H71A 109.5 . . ?
C69 C71 H71B 109.5 . . ?
C69 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C121 C122 H12L 108.9 . . ?
C121 C122 H12M 108.9 . . ?
H12L C122 H12M 107.8 . . ?
C123 C122 C121 113.2(5) . . ?
C123 C122 H12L 108.9 . . ?
C123 C122 H12M 108.9 . . ?
C124 C123 H12N 109.1 . . ?
C124 C123 H12O 109.1 . . ?
C122 C123 C124 112.5(5) . . ?
C122 C123 H12N 109.1 . . ?
C122 C123 H12O 109.1 . . ?
H12N C123 H12O 107.8 . . ?
C121 C1A H1AA 108.7 . . ?
C121 C1A H1AB 108.7 . . ?
H1AA C1A H1AB 107.6 . . ?
C1B C1A C121 114.2(7) . . ?
C1B C1A H1AA 108.7 . . ?
C1B C1A H1AB 108.7 . . ?
C124 C1B H1BA 109.2 . . ?
C124 C1B H1BB 109.2 . . ?
C1A C1B C124 112.2(7) . . ?
C1A C1B H1BA 109.2 . . ?
C1A C1B H1BB 109.2 . . ?
H1BA C1B H1BB 107.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 N2 C18 C23 92.3(2) . . . . ?
Zn1 N2 C18 C19 -81.1(2) . . . . ?
Zn1 N2 C15 C14 -4.1(3) . . . . ?
Zn1 N2 C15 C17 177.26(16) . . . . ?
Zn1 N1 C13 C14 1.1(3) . . . . ?
Zn1 N1 C13 C16 -179.25(16) . . . . ?
Zn1 N1 C1 C6 95.0(2) . . . . ?
Zn1 N1 C1 C2 -80.4(2) . . . . ?
Zn1 C59 C60 C61 -172.42(19) . . . . ?
Zn4 N8 C106 C105 6.9(3) . . . . ?
Zn4 N8 C106 C108 -174.83(15) . . . . ?
Zn4 N8 C109 C110 -100.6(2) . . . . ?
Zn4 N8 C109 C114 75.1(2) . . . . ?
Zn4 N7 C104 C105 0.7(3) . . . . ?
Zn4 N7 C104 C107 -178.59(15) . . . . ?
Zn4 N7 C92 C93 72.4(2) . . . . ?
Zn4 N7 C92 C97 -100.9(2) . . . . ?
Zn4 C124 C123 C122 -77.5(5) . . . . ?
Zn4 C124 C1B C1A 67.9(7) . . . . ?
Zn2 N3 C30 C31 91.4(2) . . . . ?
Zn2 N3 C30 C35 -81.5(2) . . . . ?
Zn2 N3 C42 C43 -3.7(3) . . . . ?
Zn2 N3 C42 C45 177.81(18) . . . . ?
Zn2 N4 C47 C52 96.3(2) . . . . ?
Zn2 N4 C47 C48 -76.3(2) . . . . ?
Zn2 N4 C44 C43 3.5(3) . . . . ?
Zn2 N4 C44 C46 -177.11(15) . . . . ?
Zn3 N6 C77 C76 6.5(3) . . . . ?
Zn3 N6 C77 C79 -174.21(16) . . . . ?
Zn3 N6 C80 C85 -100.0(2) . . . . ?
Zn3 N6 C80 C81 75.8(2) . . . . ?
Zn3 N5 C75 C76 -2.0(3) . . . . ?
Zn3 N5 C75 C78 179.12(16) . . . . ?
Zn3 N5 C63 C68 -99.4(2) . . . . ?
Zn3 N5 C63 C64 76.1(2) . . . . ?
Zn3 C121 C122 C123 64.3(6) . . . . ?
Zn3 C121 C1A C1B -86.0(7) . . . . ?
N3 C30 C31 C32 -173.3(2) . . . . ?
N3 C30 C31 C36 3.3(3) . . . . ?
N3 C30 C35 C34 172.2(2) . . . . ?
N3 C30 C35 C39 -8.0(3) . . . . ?
N3 C42 C43 C44 -8.3(4) . . . . ?
N8 C106 C105 C104 6.4(3) . . . . ?
N8 C109 C110 C111 176.46(19) . . . . ?
N8 C109 C110 C115 -0.7(3) . . . . ?
N8 C109 C114 C113 -177.1(2) . . . . ?
N8 C109 C114 C118 5.6(3) . . . . ?
N6 C77 C76 C75 6.7(4) . . . . ?
N6 C80 C85 C89 -2.0(3) . . . . ?
N6 C80 C85 C84 174.8(2) . . . . ?
N6 C80 C81 C82 -175.33(19) . . . . ?
N6 C80 C81 C86 6.8(3) . . . . ?
N4 C47 C52 C56 1.7(3) . . . . ?
N4 C47 C52 C51 -173.4(2) . . . . ?
N4 C47 C48 C53 -3.9(3) . . . . ?
N4 C47 C48 C49 173.7(2) . . . . ?
N7 C104 C105 C106 -10.8(4) . . . . ?
N7 C92 C93 C94 -173.7(2) . . . . ?
N7 C92 C93 C98 5.1(3) . . . . ?
N7 C92 C97 C96 172.2(2) . . . . ?
N7 C92 C97 C101 -5.2(3) . . . . ?
N2 C18 C23 C22 -173.6(2) . . . . ?
N2 C18 C23 C27 3.3(3) . . . . ?
N2 C18 C19 C20 173.0(2) . . . . ?
N2 C18 C19 C24 -6.9(3) . . . . ?
N2 C15 C14 C13 -4.7(4) . . . . ?
N1 C13 C14 C15 6.4(4) . . . . ?
N1 C1 C6 C10 -0.8(3) . . . . ?
N1 C1 C6 C5 -177.0(2) . . . . ?
N1 C1 C2 C3 177.3(2) . . . . ?
N1 C1 C2 C7 -1.2(3) . . . . ?
N5 C63 C68 C72 1.7(3) . . . . ?
N5 C63 C68 C67 177.5(2) . . . . ?
N5 C63 C64 C69 -1.3(3) . . . . ?
N5 C63 C64 C65 -178.4(2) . . . . ?
C77 N6 C80 C85 74.0(3) . . . . ?
C77 N6 C80 C81 -110.2(2) . . . . ?
C77 C76 C75 N5 -9.3(4) . . . . ?
C77 C76 C75 C78 169.6(2) . . . . ?
C106 N8 C109 C110 73.5(3) . . . . ?
C106 N8 C109 C114 -110.9(2) . . . . ?
C18 N2 C15 C14 167.46(19) . . . . ?
C18 N2 C15 C17 -11.2(3) . . . . ?
C18 C23 C22 C21 0.7(3) . . . . ?
C18 C23 C27 C28 -104.8(3) . . . . ?
C18 C23 C27 C29 131.6(2) . . . . ?
C18 C19 C20 C21 0.4(4) . . . . ?
C18 C19 C24 C26 -110.2(3) . . . . ?
C18 C19 C24 C25 124.7(3) . . . . ?
C47 N4 C44 C43 -173.7(2) . . . . ?
C47 N4 C44 C46 5.7(3) . . . . ?
C47 C52 C56 C58 136.5(2) . . . . ?
C47 C52 C56 C57 -99.5(3) . . . . ?
C47 C52 C51 C50 0.1(4) . . . . ?
C47 C48 C53 C54 150.1(2) . . . . ?
C47 C48 C53 C55 -84.9(3) . . . . ?
C47 C48 C49 C50 -0.3(4) . . . . ?
C80 N6 C77 C76 -167.1(2) . . . . ?
C80 N6 C77 C79 12.1(3) . . . . ?
C80 C85 C89 C91 103.6(3) . . . . ?
C80 C85 C89 C90 -133.2(2) . . . . ?
C80 C85 C84 C83 1.1(4) . . . . ?
C80 C81 C82 C83 0.0(3) . . . . ?
C80 C81 C86 C87 101.5(3) . . . . ?
C80 C81 C86 C88 -134.9(2) . . . . ?
C30 N3 C42 C43 168.9(2) . . . . ?
C30 N3 C42 C45 -9.6(3) . . . . ?
C30 C31 C32 C33 1.6(3) . . . . ?
C30 C31 C36 C37 -110.6(2) . . . . ?
C30 C31 C36 C38 126.2(3) . . . . ?
C30 C35 C39 C41 123.6(3) . . . . ?
C30 C35 C39 C40 -111.3(3) . . . . ?
C15 N2 C18 C23 -80.0(3) . . . . ?
C15 N2 C18 C19 106.6(2) . . . . ?
C42 N3 C30 C31 -81.9(3) . . . . ?
C42 N3 C30 C35 105.3(2) . . . . ?
C42 C43 C44 N4 8.4(4) . . . . ?
C42 C43 C44 C46 -171.0(2) . . . . ?
C75 N5 C63 C68 82.1(3) . . . . ?
C75 N5 C63 C64 -102.4(3) . . . . ?
C52 C47 C48 C53 -176.4(2) . . . . ?
C52 C47 C48 C49 1.2(3) . . . . ?
C52 C51 C50 C49 0.8(4) . . . . ?
C104 N7 C92 C93 -100.5(2) . . . . ?
C104 N7 C92 C97 86.1(3) . . . . ?
C13 N1 C1 C6 -85.7(3) . . . . ?
C13 N1 C1 C2 98.8(3) . . . . ?
C23 C18 C19 C20 -0.4(3) . . . . ?
C23 C18 C19 C24 179.8(2) . . . . ?
C23 C22 C21 C20 -0.6(4) . . . . ?
C92 N7 C104 C105 173.0(2) . . . . ?
C92 N7 C104 C107 -6.3(3) . . . . ?
C92 C93 C94 C95 1.4(4) . . . . ?
C92 C93 C98 C99 -147.6(2) . . . . ?
C92 C93 C98 C100 86.6(3) . . . . ?
C92 C97 C96 C95 1.2(4) . . . . ?
C92 C97 C101 C102 102.7(3) . . . . ?
C92 C97 C101 C103 -133.5(3) . . . . ?
C109 N8 C106 C105 -166.72(19) . . . . ?
C109 N8 C106 C108 11.5(3) . . . . ?
C109 C110 C111 C112 0.5(3) . . . . ?
C109 C110 C115 C116 103.7(3) . . . . ?
C109 C110 C115 C117 -133.4(2) . . . . ?
C109 C114 C113 C112 0.8(4) . . . . ?
C109 C114 C118 C120 95.6(3) . . . . ?
C109 C114 C118 C119 -139.5(2) . . . . ?
C44 N4 C47 C52 -86.2(3) . . . . ?
C44 N4 C47 C48 101.2(2) . . . . ?
C19 C18 C23 C22 -0.2(3) . . . . ?
C19 C18 C23 C27 176.7(2) . . . . ?
C19 C20 C21 C22 0.1(4) . . . . ?
C1 N1 C13 C14 -178.1(2) . . . . ?
C1 N1 C13 C16 1.6(3) . . . . ?
C1 C6 C10 C11 141.5(2) . . . . ?
C1 C6 C10 C12 -94.1(3) . . . . ?
C1 C6 C5 C4 -0.1(4) . . . . ?
C1 C2 C3 C4 -0.5(4) . . . . ?
C1 C2 C7 C9 136.9(3) . . . . ?
C1 C2 C7 C8 -99.7(3) . . . . ?
C31 C30 C35 C34 -0.6(3) . . . . ?
C31 C30 C35 C39 179.2(2) . . . . ?
C31 C32 C33 C34 -1.4(4) . . . . ?
C85 C80 C81 C82 0.4(3) . . . . ?
C85 C80 C81 C86 -177.5(2) . . . . ?
C110 C109 C114 C113 -1.5(3) . . . . ?
C110 C109 C114 C118 -178.9(2) . . . . ?
C110 C111 C112 C113 -1.2(4) . . . . ?
C32 C31 C36 C37 66.0(3) . . . . ?
C32 C31 C36 C38 -57.2(3) . . . . ?
C32 C33 C34 C35 0.2(4) . . . . ?
C6 C1 C2 C3 2.0(4) . . . . ?
C6 C1 C2 C7 -176.6(2) . . . . ?
C6 C5 C4 C3 1.6(5) . . . . ?
C48 C47 C52 C56 174.0(2) . . . . ?
C48 C47 C52 C51 -1.1(3) . . . . ?
C48 C49 C50 C51 -0.7(4) . . . . ?
C108 C106 C105 C104 -171.9(2) . . . . ?
C20 C19 C24 C26 69.9(4) . . . . ?
C20 C19 C24 C25 -55.2(3) . . . . ?
C33 C34 C35 C30 0.8(4) . . . . ?
C33 C34 C35 C39 -179.0(3) . . . . ?
C79 C77 C76 C75 -172.6(2) . . . . ?
C111 C110 C115 C116 -73.5(3) . . . . ?
C111 C110 C115 C117 49.5(3) . . . . ?
C22 C23 C27 C28 72.1(3) . . . . ?
C22 C23 C27 C29 -51.5(3) . . . . ?
C63 N5 C75 C76 176.4(2) . . . . ?
C63 N5 C75 C78 -2.5(3) . . . . ?
C63 C68 C72 C73 91.9(3) . . . . ?
C63 C68 C72 C74 -143.6(2) . . . . ?
C63 C68 C67 C66 0.2(4) . . . . ?
C63 C64 C69 C70 79.5(3) . . . . ?
C63 C64 C69 C71 -154.7(3) . . . . ?
C63 C64 C65 C66 1.6(4) . . . . ?
C56 C52 C51 C50 -175.1(2) . . . . ?
C93 C92 C97 C96 -0.8(3) . . . . ?
C93 C92 C97 C101 -178.2(2) . . . . ?
C93 C94 C95 C96 -1.1(4) . . . . ?
C2 C1 C6 C10 174.5(2) . . . . ?
C2 C1 C6 C5 -1.7(3) . . . . ?
C2 C3 C4 C5 -1.3(5) . . . . ?
C34 C35 C39 C41 -56.6(4) . . . . ?
C34 C35 C39 C40 68.6(4) . . . . ?
C51 C52 C56 C58 -48.5(3) . . . . ?
C51 C52 C56 C57 75.5(3) . . . . ?
C35 C30 C31 C32 -0.6(3) . . . . ?
C35 C30 C31 C36 176.1(2) . . . . ?
C81 C80 C85 C89 -177.8(2) . . . . ?
C81 C80 C85 C84 -0.9(3) . . . . ?
C81 C82 C83 C84 0.2(4) . . . . ?
C114 C109 C110 C111 0.9(3) . . . . ?
C114 C109 C110 C115 -176.3(2) . . . . ?
C114 C113 C112 C111 0.5(4) . . . . ?
C107 C104 C105 C106 168.6(2) . . . . ?
C113 C114 C118 C120 -81.7(3) . . . . ?
C113 C114 C118 C119 43.1(3) . . . . ?
C27 C23 C22 C21 -176.3(2) . . . . ?
C82 C81 C86 C87 -76.3(3) . . . . ?
C82 C81 C86 C88 47.2(3) . . . . ?
C82 C83 C84 C85 -0.7(4) . . . . ?
C115 C110 C111 C112 177.8(2) . . . . ?
C10 C6 C5 C4 -176.4(3) . . . . ?
C5 C6 C10 C11 -42.4(3) . . . . ?
C5 C6 C10 C12 82.0(3) . . . . ?
C86 C81 C82 C83 177.9(2) . . . . ?
C97 C92 C93 C94 -0.5(3) . . . . ?
C97 C92 C93 C98 178.3(2) . . . . ?
C97 C96 C95 C94 -0.3(4) . . . . ?
C16 C13 C14 C15 -173.3(2) . . . . ?
C53 C48 C49 C50 177.3(2) . . . . ?
C68 C63 C64 C69 174.1(2) . . . . ?
C68 C63 C64 C65 -3.0(4) . . . . ?
C68 C67 C66 C65 -1.4(5) . . . . ?
C17 C15 C14 C13 174.0(2) . . . . ?
C49 C48 C53 C54 -27.4(3) . . . . ?
C49 C48 C53 C55 97.6(3) . . . . ?
C64 C63 C68 C72 -173.7(2) . . . . ?
C64 C63 C68 C67 2.1(4) . . . . ?
C64 C65 C66 C67 0.5(5) . . . . ?
C118 C114 C113 C112 178.2(2) . . . . ?
C89 C85 C84 C83 178.0(2) . . . . ?
C60 C61 C62 Zn2 -165.25(19) . . . . ?
C94 C93 C98 C99 31.2(3) . . . . ?
C94 C93 C98 C100 -94.7(3) . . . . ?
C62 C61 C60 C59 168.8(2) . . . . ?
C84 C85 C89 C91 -73.3(3) . . . . ?
C84 C85 C89 C90 49.9(3) . . . . ?
C36 C31 C32 C33 -175.1(2) . . . . ?
C72 C68 C67 C66 176.0(3) . . . . ?
C24 C19 C20 C21 -179.7(2) . . . . ?
C45 C42 C43 C44 170.2(2) . . . . ?
C3 C2 C7 C9 -41.6(4) . . . . ?
C3 C2 C7 C8 81.8(4) . . . . ?
C98 C93 C94 C95 -177.4(2) . . . . ?
C7 C2 C3 C4 178.1(3) . . . . ?
C69 C64 C65 C66 -175.4(3) . . . . ?
C96 C97 C101 C102 -74.6(3) . . . . ?
C96 C97 C101 C103 49.1(3) . . . . ?
C101 C97 C96 C95 178.6(2) . . . . ?
C67 C68 C72 C73 -83.7(3) . . . . ?
C67 C68 C72 C74 40.8(3) . . . . ?
C121 C122 C123 C124 170.9(4) . . . . ?
C121 C1A C1B C124 176.8(4) . . . . ?
C65 C64 C69 C70 -103.6(3) . . . . ?
C65 C64 C69 C71 22.3(4) . . . . ?

_olex2_submission_original_sample_id MRC2210b
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.168
_oxdiff_exptl_absorpt_empirical_full_min 0.830

# start Validation Reply Form
_vrf_PLAT934_9a                  
;
PROBLEM: Number of (Iobs-Icalc)/Sigma(W) > 10 Outliers .. 2 Check
RESPONSE: A consequence of the orientation of the mounting of the crystal
combinted with the restricteds of the goniometer and the beam stop, it was
not possible to collect intensity data for a small number of reflections.
This has no signficiant effect on any aspect of the structure
;
# end Validation Reply Form
####################################################################### 
# 
# 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_5c
_database_code_depnum_ccdc_archive 'CCDC 2211703'
loop_
_audit_author_name
_audit_author_address
'Andreas Phanopoulos'
;Imperial College London
United Kingdom
;
_audit_update_record             
;
2022-10-07 deposited with the CCDC.	2023-01-09 downloaded from the CCDC.
;
_audit_creation_date             2022-10-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C35 H52 N2 Zn'
_chemical_formula_sum            'C35 H52 N2 Zn'
_chemical_formula_weight         566.15
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C35 H52 N2 Zn'
_chemical_oxdiff_usercomment     AP197
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.2164(3)
_cell_length_b                   20.8079(5)
_cell_length_c                   14.1171(4)
_cell_angle_alpha                90
_cell_angle_beta                 96.264(2)
_cell_angle_gamma                90
_cell_volume                     3275.11(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3626
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      72.9910
_cell_measurement_theta_min      3.7630
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.199
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94248
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.148
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.1474
_exptl_crystal_size_mid          0.1033
_exptl_crystal_size_min          0.0661
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_av_unetI/netI     0.0416
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.949
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10970
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.949
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.736
_diffrn_reflns_theta_min         3.799
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4115
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -71.00  29.00   1.00    1.64    --  -42.23  77.00  30.00  100
  2  ω     23.00 109.00   1.00    1.64    --   42.23  38.00-180.00   86
  3  ω     76.00 128.00   1.00    5.71    --  105.75 -61.00-150.00   52
  4  ω     34.00  60.00   1.00    5.71    --  105.75 -61.00-150.00   26
  5  ω     59.00 135.00   1.00    5.71    --  105.75 -61.00  60.00   76
  6  ω     73.00 178.00   1.00    5.71    --  105.75 125.00 150.00  105
  7  ω     82.00 175.00   1.00    5.71    --  105.75 125.00  30.00   93
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0901727000
_diffrn_orient_matrix_UB_12      -0.0347753000
_diffrn_orient_matrix_UB_13      -0.0571817000
_diffrn_orient_matrix_UB_21      0.0792874000
_diffrn_orient_matrix_UB_22      0.0606838000
_diffrn_orient_matrix_UB_23      0.0053612000
_diffrn_orient_matrix_UB_31      0.0682801000
_diffrn_orient_matrix_UB_32      -0.0245951000
_diffrn_orient_matrix_UB_33      0.0934190000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4761
_reflns_number_total             6283
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         3.400
_refine_diff_density_min         -0.515
_refine_diff_density_rms         0.117
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     374
_refine_ls_number_reflns         6283
_refine_ls_number_restraints     38
_refine_ls_R_factor_all          0.0964
_refine_ls_R_factor_gt           0.0791
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1635P)²+1.6655P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2064
_refine_ls_wR_factor_ref         0.2418
_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
 C7-C9B \\sim C7-C9A
 with sigma of 0.02
 C7-C8B \\sim C7-C8A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C9B \\sim C9A \\sim C7 \\sim C8A \\sim C8B: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
4. Others
 Sof(H7B)=Sof(C8A)=Sof(H8AA)=Sof(H8AB)=Sof(H8AC)=Sof(C9A)=Sof(H9AA)=Sof(H9AB)=
 Sof(H9AC)=1-FVAR(1)
 Sof(H7A)=Sof(C9B)=Sof(H9BA)=Sof(H9BB)=Sof(H9BC)=Sof(C8B)=Sof(H8BA)=Sof(H8BB)=
 Sof(H8BC)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C10(H10), C27(H27), C31(H31), C24(H24), C7(H7A), C7(H7B)
5.b Secondary CH2 refined with riding coordinates:
 C35(H35A,H35B), C33(H33A,H33B), C34(H34A,H34B), C30(H30A,H30B), C32(H32A,H32B)
5.c Aromatic/amide H refined with riding coordinates:
 C14(H14), C22(H22), C4(H4), C5(H5), C3(H3), C21(H21), C20(H20)
5.d Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C29(H29A,H29B,H29C), C12(H12A,H12B,
 H12C), C11(H11A,H11B,H11C), C28(H28A,H28B,H28C), C25(H25A,H25B,H25C), C26(H26A,
 H26B,H26C), C9B(H9BA,H9BB,H9BC), C8B(H8BA,H8BB,H8BC), C8A(H8AA,H8AB,H8AC),
 C9A(H9AA,H9AB,H9AC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.38340(4) 0.71844(2) 0.61848(3) 0.0319(2) Uani 1 1 d . . . . .
N1 N 0.3640(2) 0.78909(13) 0.7057(2) 0.0267(6) Uani 1 1 d . . . . .
N2 N 0.3681(2) 0.64972(13) 0.71288(18) 0.0272(5) Uani 1 1 d . . . . .
C13 C 0.3457(3) 0.78172(14) 0.7970(2) 0.0260(7) Uani 1 1 d . . . . .
C14 C 0.3375(3) 0.72149(14) 0.8412(2) 0.0280(7) Uani 1 1 d . . . . .
H14 H 0.321923 0.722710 0.904498 0.034 Uiso 1 1 calc R U . . .
C1 C 0.3745(3) 0.85276(15) 0.6656(3) 0.0354(8) Uani 1 1 d . . . . .
C15 C 0.3495(3) 0.66026(16) 0.8033(2) 0.0299(7) Uani 1 1 d . . . . .
C18 C 0.3832(3) 0.58554(15) 0.6792(2) 0.0307(7) Uani 1 1 d . . . . .
C6 C 0.2722(3) 0.88499(17) 0.6245(2) 0.0331(7) Uani 1 1 d . . . . .
C16 C 0.3312(3) 0.84070(17) 0.8564(3) 0.0354(7) Uani 1 1 d . . . . .
H16A H 0.403489 0.865737 0.860401 0.053 Uiso 1 1 calc R U . . .
H16B H 0.315584 0.828041 0.919296 0.053 Uiso 1 1 calc R U . . .
H16C H 0.265396 0.865935 0.827533 0.053 Uiso 1 1 calc R U . . .
C23 C 0.2818(3) 0.55154(15) 0.6359(2) 0.0302(7) Uani 1 1 d . . . . .
C17 C 0.3406(3) 0.60414(17) 0.8692(2) 0.0366(7) Uani 1 1 d . . . . .
H17A H 0.272712 0.578185 0.846334 0.055 Uiso 1 1 calc R U . . .
H17B H 0.330913 0.619584 0.931971 0.055 Uiso 1 1 calc R U . . .
H17C H 0.412362 0.578823 0.871327 0.055 Uiso 1 1 calc R U . . .
C10 C 0.1483(3) 0.85486(18) 0.6224(3) 0.0386(8) Uani 1 1 d . . . . .
H10 H 0.150979 0.824084 0.675119 0.046 Uiso 1 1 calc R U . . .
C22 C 0.3011(4) 0.49288(17) 0.5942(3) 0.0404(8) Uani 1 1 d . . . . .
H22 H 0.235723 0.470153 0.565027 0.048 Uiso 1 1 calc R U . . .
C27 C 0.1555(3) 0.57838(17) 0.6361(3) 0.0358(7) Uani 1 1 d . . . . .
H27 H 0.157480 0.609459 0.688429 0.043 Uiso 1 1 calc R U . . .
C35 C 0.4903(4) 0.72207(19) 0.3257(3) 0.0455(10) Uani 1 1 d . . . . .
H35A H 0.560298 0.694558 0.327612 0.055 Uiso 1 1 calc R U . . .
H35B H 0.421001 0.698042 0.297869 0.055 Uiso 1 1 calc R U . . .
C4 C 0.3996(4) 0.97168(18) 0.5837(3) 0.0446(9) Uani 1 1 d . . . . .
H4 H 0.407514 1.011714 0.555819 0.054 Uiso 1 1 calc R U . . .
C5 C 0.2869(4) 0.94403(18) 0.5820(3) 0.0392(8) Uani 1 1 d . . . . .
H5 H 0.220432 0.965383 0.551909 0.047 Uiso 1 1 calc R U . . .
C3 C 0.4984(4) 0.94104(19) 0.6257(3) 0.0459(9) Uani 1 1 d . . . . .
H3 H 0.573139 0.960401 0.625835 0.055 Uiso 1 1 calc R U . . .
C19 C 0.4989(3) 0.56013(17) 0.6815(3) 0.0375(8) Uani 1 1 d . . . . .
C2 C 0.4898(3) 0.88085(18) 0.6686(3) 0.0403(8) Uani 1 1 d . . . . .
C21 C 0.4149(4) 0.46693(17) 0.5945(3) 0.0449(9) Uani 1 1 d . . . . .
H21 H 0.425749 0.427542 0.565509 0.054 Uiso 1 1 calc R U . . .
C33 C 0.4982(4) 0.8395(2) 0.3342(3) 0.0496(10) Uani 1 1 d . . . . .
H33A H 0.577209 0.855412 0.357637 0.060 Uiso 1 1 calc R U . . .
H33B H 0.452434 0.874152 0.301953 0.060 Uiso 1 1 calc R U . . .
C20 C 0.5129(4) 0.50062(19) 0.6388(3) 0.0453(9) Uani 1 1 d . . . . .
H20 H 0.589267 0.483019 0.639961 0.054 Uiso 1 1 calc R U . . .
C34 C 0.5079(4) 0.78229(19) 0.2664(3) 0.0485(10) Uani 1 1 d . . . . .
H34A H 0.446480 0.784930 0.212545 0.058 Uiso 1 1 calc R U . . .
H34B H 0.585889 0.781659 0.242776 0.058 Uiso 1 1 calc R U . . .
C29 C 0.0639(4) 0.5271(2) 0.6538(3) 0.0512(10) Uani 1 1 d . . . . .
H29A H 0.059437 0.495924 0.603377 0.077 Uiso 1 1 calc R U . . .
H29B H -0.013289 0.546694 0.655661 0.077 Uiso 1 1 calc R U . . .
H29C H 0.087666 0.506213 0.713548 0.077 Uiso 1 1 calc R U . . .
C12 C 0.0512(4) 0.9043(3) 0.6367(4) 0.0573(11) Uani 1 1 d . . . . .
H12A H 0.072653 0.927302 0.695054 0.086 Uiso 1 1 calc R U . . .
H12B H -0.023949 0.882768 0.639753 0.086 Uiso 1 1 calc R U . . .
H12C H 0.043888 0.933992 0.584309 0.086 Uiso 1 1 calc R U . . .
C31 C 0.4713(5) 0.7445(2) 0.4267(3) 0.0532(11) Uani 1 1 d . . . . .
H31 H 0.552508 0.746381 0.460227 0.064 Uiso 1 1 calc R U . . .
C24 C 0.6087(3) 0.5955(2) 0.7279(3) 0.0471(9) Uani 1 1 d . . . . .
H24 H 0.579731 0.633863 0.758584 0.057 Uiso 1 1 calc R U . . .
C11 C 0.1164(4) 0.8177(2) 0.5302(4) 0.0567(11) Uani 1 1 d . . . . .
H11A H 0.115423 0.846527 0.477004 0.085 Uiso 1 1 calc R U . . .
H11B H 0.038714 0.798499 0.530768 0.085 Uiso 1 1 calc R U . . .
H11C H 0.175072 0.784701 0.524695 0.085 Uiso 1 1 calc R U . . .
C30 C 0.4064(5) 0.7005(2) 0.4850(3) 0.0558(11) Uani 1 1 d . . . . .
H30A H 0.446494 0.659264 0.484365 0.067 Uiso 1 1 calc R U . . .
H30B H 0.327095 0.694663 0.451211 0.067 Uiso 1 1 calc R U . . .
C7 C 0.6007(4) 0.8478(2) 0.7161(4) 0.0632(13) Uani 1 1 d D U . . .
H7A H 0.578742 0.803989 0.733007 0.076 Uiso 0.42(2) 1 calc R U P A 1
H7B H 0.571376 0.818551 0.762816 0.076 Uiso 0.58(2) 1 calc R U P A 2
C28 C 0.1157(4) 0.6144(3) 0.5439(4) 0.0623(13) Uani 1 1 d . . . . .
H28A H 0.170242 0.649091 0.536322 0.093 Uiso 1 1 calc R U . . .
H28B H 0.036440 0.631219 0.546418 0.093 Uiso 1 1 calc R U . . .
H28C H 0.115389 0.585452 0.490867 0.093 Uiso 1 1 calc R U . . .
C32 C 0.4346(5) 0.8132(2) 0.4152(4) 0.0623(13) Uani 1 1 d . . . . .
H32A H 0.457956 0.836904 0.473367 0.075 Uiso 1 1 calc R U . . .
H32B H 0.348351 0.816499 0.400114 0.075 Uiso 1 1 calc R U . . .
C25 C 0.6783(5) 0.5557(3) 0.8057(5) 0.0755(16) Uani 1 1 d . . . . .
H25A H 0.626529 0.544282 0.852854 0.113 Uiso 1 1 calc R U . . .
H25B H 0.744736 0.580350 0.835001 0.113 Uiso 1 1 calc R U . . .
H25C H 0.707668 0.517373 0.778328 0.113 Uiso 1 1 calc R U . . .
C26 C 0.6867(5) 0.6185(4) 0.6536(5) 0.091(2) Uani 1 1 d . . . . .
H26A H 0.730228 0.582774 0.631530 0.137 Uiso 1 1 calc R U . . .
H26B H 0.742169 0.650184 0.681253 0.137 Uiso 1 1 calc R U . . .
H26C H 0.637033 0.637088 0.600975 0.137 Uiso 1 1 calc R U . . .
C9B C 0.665(2) 0.8774(14) 0.7995(13) 0.098(5) Uani 0.42(2) 1 d D U P A 1
H9BA H 0.685024 0.920952 0.784850 0.147 Uiso 0.42(2) 1 calc R U P A 1
H9BB H 0.737745 0.853800 0.817726 0.147 Uiso 0.42(2) 1 calc R U P A 1
H9BC H 0.616068 0.877126 0.850934 0.147 Uiso 0.42(2) 1 calc R U P A 1
C8B C 0.6882(12) 0.8434(11) 0.6320(10) 0.070(4) Uani 0.42(2) 1 d D U P A 1
H8BA H 0.645837 0.823690 0.576737 0.105 Uiso 0.42(2) 1 calc R U P A 1
H8BB H 0.757457 0.818058 0.653431 0.105 Uiso 0.42(2) 1 calc R U P A 1
H8BC H 0.713028 0.885835 0.616110 0.105 Uiso 0.42(2) 1 calc R U P A 1
C8A C 0.6681(11) 0.8066(8) 0.6557(10) 0.078(4) Uani 0.58(2) 1 d D U P A 2
H8AA H 0.614341 0.776548 0.621805 0.117 Uiso 0.58(2) 1 calc R U P A 2
H8AB H 0.729133 0.783664 0.695020 0.117 Uiso 0.58(2) 1 calc R U P A 2
H8AC H 0.704748 0.832850 0.611023 0.117 Uiso 0.58(2) 1 calc R U P A 2
C9A C 0.6846(12) 0.8954(5) 0.7756(8) 0.057(3) Uani 0.58(2) 1 d D U P A 2
H9AA H 0.726333 0.921321 0.733709 0.086 Uiso 0.58(2) 1 calc R U P A 2
H9AB H 0.741570 0.871781 0.817824 0.086 Uiso 0.58(2) 1 calc R U P A 2
H9AC H 0.637750 0.922536 0.812250 0.086 Uiso 0.58(2) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N1 1.945(3) . ?
Zn1 N2 1.975(3) . ?
Zn1 C30 1.965(4) . ?
N1 C13 1.335(4) . ?
N1 C1 1.451(4) . ?
N2 C15 1.334(4) . ?
N2 C18 1.434(4) . ?
C13 C14 1.407(4) . ?
C13 C16 1.506(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.394(4) . ?
C1 C6 1.399(5) . ?
C1 C2 1.416(5) . ?
C15 C17 1.503(4) . ?
C18 C23 1.420(5) . ?
C18 C19 1.399(5) . ?
C6 C10 1.521(5) . ?
C6 C5 1.385(5) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C23 C22 1.383(5) . ?
C23 C27 1.522(5) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C10 H10 0.9800 . ?
C10 C12 1.528(5) . ?
C10 C11 1.522(6) . ?
C22 H22 0.9300 . ?
C22 C21 1.386(6) . ?
C27 H27 0.9800 . ?
C27 C29 1.522(5) . ?
C27 C28 1.526(6) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C34 1.531(5) . ?
C35 C31 1.537(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.386(6) . ?
C4 C3 1.357(6) . ?
C5 H5 0.9300 . ?
C3 H3 0.9300 . ?
C3 C2 1.399(5) . ?
C19 C20 1.393(5) . ?
C19 C24 1.520(5) . ?
C2 C7 1.513(6) . ?
C21 H21 0.9300 . ?
C21 C20 1.393(6) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C34 1.538(6) . ?
C33 C32 1.515(6) . ?
C20 H20 0.9300 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C31 H31 0.9800 . ?
C31 C30 1.475(6) . ?
C31 C32 1.491(7) . ?
C24 H24 0.9800 . ?
C24 C25 1.522(7) . ?
C24 C26 1.515(7) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 C9B 1.451(15) . ?
C7 C8B 1.623(13) . ?
C7 C8A 1.473(10) . ?
C7 C9A 1.549(10) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C9B H9BA 0.9600 . ?
C9B H9BB 0.9600 . ?
C9B H9BC 0.9600 . ?
C8B H8BA 0.9600 . ?
C8B H8BB 0.9600 . ?
C8B H8BC 0.9600 . ?
C8A H8AA 0.9600 . ?
C8A H8AB 0.9600 . ?
C8A H8AC 0.9600 . ?
C9A H9AA 0.9600 . ?
C9A H9AB 0.9600 . ?
C9A H9AC 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Zn1 N2 95.51(12) . . ?
N1 Zn1 C30 141.80(16) . . ?
C30 Zn1 N2 122.67(16) . . ?
C13 N1 Zn1 124.3(2) . . ?
C13 N1 C1 120.6(3) . . ?
C1 N1 Zn1 115.1(2) . . ?
C15 N2 Zn1 124.1(2) . . ?
C15 N2 C18 120.4(3) . . ?
C18 N2 Zn1 115.4(2) . . ?
N1 C13 C14 123.7(3) . . ?
N1 C13 C16 118.8(3) . . ?
C14 C13 C16 117.6(3) . . ?
C13 C14 H14 115.5 . . ?
C15 C14 C13 129.1(3) . . ?
C15 C14 H14 115.5 . . ?
C6 C1 N1 120.1(3) . . ?
C6 C1 C2 121.3(3) . . ?
C2 C1 N1 118.6(3) . . ?
N2 C15 C14 123.3(3) . . ?
N2 C15 C17 119.5(3) . . ?
C14 C15 C17 117.2(3) . . ?
C23 C18 N2 119.3(3) . . ?
C19 C18 N2 119.1(3) . . ?
C19 C18 C23 121.3(3) . . ?
C1 C6 C10 121.1(3) . . ?
C5 C6 C1 118.2(3) . . ?
C5 C6 C10 120.6(3) . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C23 C27 121.2(3) . . ?
C22 C23 C18 117.9(3) . . ?
C22 C23 C27 120.9(3) . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C6 C10 H10 107.6 . . ?
C6 C10 C12 112.5(3) . . ?
C6 C10 C11 110.8(3) . . ?
C12 C10 H10 107.6 . . ?
C11 C10 H10 107.6 . . ?
C11 C10 C12 110.5(3) . . ?
C23 C22 H22 119.0 . . ?
C23 C22 C21 122.0(4) . . ?
C21 C22 H22 119.0 . . ?
C23 C27 H27 107.4 . . ?
C23 C27 C28 111.3(3) . . ?
C29 C27 C23 112.8(3) . . ?
C29 C27 H27 107.4 . . ?
C29 C27 C28 110.1(3) . . ?
C28 C27 H27 107.4 . . ?
H35A C35 H35B 108.5 . . ?
C34 C35 H35A 110.2 . . ?
C34 C35 H35B 110.2 . . ?
C34 C35 C31 107.3(3) . . ?
C31 C35 H35A 110.2 . . ?
C31 C35 H35B 110.2 . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C3 C4 C5 120.8(4) . . ?
C6 C5 C4 120.8(4) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C4 C3 H3 119.4 . . ?
C4 C3 C2 121.2(4) . . ?
C2 C3 H3 119.4 . . ?
C18 C19 C24 122.2(3) . . ?
C20 C19 C18 118.3(4) . . ?
C20 C19 C24 119.5(3) . . ?
C1 C2 C7 122.0(3) . . ?
C3 C2 C1 117.5(4) . . ?
C3 C2 C7 120.5(4) . . ?
C22 C21 H21 120.4 . . ?
C22 C21 C20 119.1(3) . . ?
C20 C21 H21 120.4 . . ?
H33A C33 H33B 108.8 . . ?
C34 C33 H33A 110.7 . . ?
C34 C33 H33B 110.7 . . ?
C32 C33 H33A 110.7 . . ?
C32 C33 H33B 110.7 . . ?
C32 C33 C34 105.1(3) . . ?
C19 C20 H20 119.3 . . ?
C21 C20 C19 121.4(4) . . ?
C21 C20 H20 119.3 . . ?
C35 C34 C33 105.7(3) . . ?
C35 C34 H34A 110.6 . . ?
C35 C34 H34B 110.6 . . ?
C33 C34 H34A 110.6 . . ?
C33 C34 H34B 110.6 . . ?
H34A C34 H34B 108.7 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C35 C31 H31 104.2 . . ?
C30 C31 C35 117.2(4) . . ?
C30 C31 H31 104.2 . . ?
C30 C31 C32 120.5(4) . . ?
C32 C31 C35 104.7(3) . . ?
C32 C31 H31 104.2 . . ?
C19 C24 H24 107.0 . . ?
C19 C24 C25 112.1(4) . . ?
C25 C24 H24 107.0 . . ?
C26 C24 C19 110.8(4) . . ?
C26 C24 H24 107.0 . . ?
C26 C24 C25 112.4(5) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Zn1 C30 H30A 106.6 . . ?
Zn1 C30 H30B 106.6 . . ?
C31 C30 Zn1 122.8(3) . . ?
C31 C30 H30A 106.6 . . ?
C31 C30 H30B 106.6 . . ?
H30A C30 H30B 106.6 . . ?
C2 C7 H7A 108.3 . . ?
C2 C7 H7B 105.1 . . ?
C2 C7 C8B 103.6(7) . . ?
C2 C7 C9A 111.7(6) . . ?
C9B C7 C2 118.7(12) . . ?
C9B C7 H7A 108.3 . . ?
C9B C7 C8B 109.2(12) . . ?
C8B C7 H7A 108.3 . . ?
C8A C7 C2 117.2(7) . . ?
C8A C7 H7B 105.1 . . ?
C8A C7 C9A 111.5(8) . . ?
C9A C7 H7B 105.1 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C33 C32 H32A 110.5 . . ?
C33 C32 H32B 110.5 . . ?
C31 C32 C33 106.3(4) . . ?
C31 C32 H32A 110.5 . . ?
C31 C32 H32B 110.5 . . ?
H32A C32 H32B 108.7 . . ?
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 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C7 C9B H9BA 109.5 . . ?
C7 C9B H9BB 109.5 . . ?
C7 C9B H9BC 109.5 . . ?
H9BA C9B H9BB 109.5 . . ?
H9BA C9B H9BC 109.5 . . ?
H9BB C9B H9BC 109.5 . . ?
C7 C8B H8BA 109.5 . . ?
C7 C8B H8BB 109.5 . . ?
C7 C8B H8BC 109.5 . . ?
H8BA C8B H8BB 109.5 . . ?
H8BA C8B H8BC 109.5 . . ?
H8BB C8B H8BC 109.5 . . ?
C7 C8A H8AA 109.5 . . ?
C7 C8A H8AB 109.5 . . ?
C7 C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C7 C9A H9AA 109.5 . . ?
C7 C9A H9AB 109.5 . . ?
C7 C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 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 C13 C14 -0.4(5) . . . . ?
Zn1 N1 C13 C16 -179.6(2) . . . . ?
Zn1 N1 C1 C6 92.3(4) . . . . ?
Zn1 N1 C1 C2 -87.4(4) . . . . ?
Zn1 N2 C15 C14 0.7(4) . . . . ?
Zn1 N2 C15 C17 -179.4(2) . . . . ?
Zn1 N2 C18 C23 -88.9(3) . . . . ?
Zn1 N2 C18 C19 85.0(3) . . . . ?
N1 C13 C14 C15 2.1(6) . . . . ?
N1 C1 C6 C10 1.0(5) . . . . ?
N1 C1 C6 C5 -176.2(3) . . . . ?
N1 C1 C2 C3 177.2(3) . . . . ?
N1 C1 C2 C7 -2.8(6) . . . . ?
N2 C18 C23 C22 172.5(3) . . . . ?
N2 C18 C23 C27 -8.1(5) . . . . ?
N2 C18 C19 C20 -172.9(3) . . . . ?
N2 C18 C19 C24 6.6(5) . . . . ?
C13 N1 C1 C6 -89.5(4) . . . . ?
C13 N1 C1 C2 90.8(4) . . . . ?
C13 C14 C15 N2 -2.2(6) . . . . ?
C13 C14 C15 C17 177.8(3) . . . . ?
C1 N1 C13 C14 -178.4(3) . . . . ?
C1 N1 C13 C16 2.4(5) . . . . ?
C1 C6 C10 C12 143.4(4) . . . . ?
C1 C6 C10 C11 -92.4(4) . . . . ?
C1 C6 C5 C4 -2.7(5) . . . . ?
C1 C2 C7 C9B -115.5(14) . . . . ?
C1 C2 C7 C8B 123.4(8) . . . . ?
C1 C2 C7 C8A 91.9(10) . . . . ?
C1 C2 C7 C9A -137.7(7) . . . . ?
C15 N2 C18 C23 93.4(4) . . . . ?
C15 N2 C18 C19 -92.7(4) . . . . ?
C18 N2 C15 C14 178.2(3) . . . . ?
C18 N2 C15 C17 -1.9(5) . . . . ?
C18 C23 C22 C21 0.5(5) . . . . ?
C18 C23 C27 C29 -139.7(3) . . . . ?
C18 C23 C27 C28 95.8(4) . . . . ?
C18 C19 C20 C21 0.3(6) . . . . ?
C18 C19 C24 C25 122.7(4) . . . . ?
C18 C19 C24 C26 -110.8(5) . . . . ?
C6 C1 C2 C3 -2.5(6) . . . . ?
C6 C1 C2 C7 177.6(4) . . . . ?
C16 C13 C14 C15 -178.7(3) . . . . ?
C23 C18 C19 C20 0.8(5) . . . . ?
C23 C18 C19 C24 -179.7(3) . . . . ?
C23 C22 C21 C20 0.5(6) . . . . ?
C10 C6 C5 C4 -180.0(3) . . . . ?
C22 C23 C27 C29 39.6(5) . . . . ?
C22 C23 C27 C28 -84.8(4) . . . . ?
C22 C21 C20 C19 -0.9(6) . . . . ?
C27 C23 C22 C21 -178.9(3) . . . . ?
C35 C31 C30 Zn1 175.7(4) . . . . ?
C35 C31 C32 C33 -32.1(5) . . . . ?
C4 C3 C2 C1 0.8(6) . . . . ?
C4 C3 C2 C7 -179.2(4) . . . . ?
C5 C6 C10 C12 -39.5(5) . . . . ?
C5 C6 C10 C11 84.8(4) . . . . ?
C5 C4 C3 C2 -0.2(6) . . . . ?
C3 C4 C5 C6 1.2(6) . . . . ?
C3 C2 C7 C9B 64.6(15) . . . . ?
C3 C2 C7 C8B -56.6(9) . . . . ?
C3 C2 C7 C8A -88.0(10) . . . . ?
C3 C2 C7 C9A 42.4(8) . . . . ?
C19 C18 C23 C22 -1.2(5) . . . . ?
C19 C18 C23 C27 178.2(3) . . . . ?
C2 C1 C6 C10 -179.4(3) . . . . ?
C2 C1 C6 C5 3.4(6) . . . . ?
C20 C19 C24 C25 -57.8(5) . . . . ?
C20 C19 C24 C26 68.7(6) . . . . ?
C34 C35 C31 C30 156.2(5) . . . . ?
C34 C35 C31 C32 19.8(5) . . . . ?
C34 C33 C32 C31 32.2(5) . . . . ?
C31 C35 C34 C33 -0.3(5) . . . . ?
C24 C19 C20 C21 -179.2(4) . . . . ?
C30 C31 C32 C33 -166.7(5) . . . . ?
C32 C33 C34 C35 -19.1(5) . . . . ?
C32 C31 C30 Zn1 -55.0(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.123
_oxdiff_exptl_absorpt_empirical_full_min 0.927

# start Validation Reply Form
_vrf_PLAT973_5c                  
;
PROBLEM: Check Calcd Positive Resid. Density on Zn1 2.41 eA-3
RESPONSE: Likely a consequence of the large unassigned peak of electron
density centred just above C1. Please see manuscript ESI for more details.
;
_vrf_PLAT094_5c                  
;
PROBLEM: Ratio of Maximum / Minimum Residual Density .... 6.60 Report
RESPONSE: Likely a consequence of the large unassigned peak of electron
density centred just above C1. Please see manuscript ESI for more details.
;
_vrf_PLAT097_5c                  
;
PROBLEM: Large Reported Max. (Positive) Residual Density 3.40 eA-3
RESPONSE: This is a large unassigned peak of electron density centred
just above C1. Please see manuscript ESI for more details.
;
_vrf_PLAT971_5c                  
;
PROBLEM: Check Calcd Resid. Dens. 0.89Ang From C1 3.13 eA-3
RESPONSE: This is a large unassigned peak of electron density centred
just above C1. Please see manuscript ESI for more details.
;
