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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# 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_[Zn(1)2]
_database_code_depnum_ccdc_archive 'CCDC 1972259'
loop_
_audit_author_name
_audit_author_address
'Matthew Jones'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2019-12-16 deposited with the CCDC.	2020-02-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H52 N2 O2 Zn, 0.5(C7 H8)'
_chemical_formula_sum            'C45.50 H56 N2 O2 Zn'
_chemical_formula_weight         727.79

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

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

# start Validation Reply Form
_vrf_CELLZ01_[Zn(1)2]            
;
PROBLEM: There is a discrepancy between the atom counts.  
RESPONSE: Half a molecule of toluene in the unit cell.
;
_vrf_FORMU01_[Zn(1)2]            
;
PROBLEM: H atoms missing from atom site list.  
RESPONSE: Half a molecule of toluene in the unit cell.
;
# end Validation Reply Form


_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   9.7165(4)
_cell_length_b                   13.0789(8)
_cell_length_c                   16.8043(8)
_cell_angle_alpha                76.357(5)
_cell_angle_beta                 79.830(4)
_cell_angle_gamma                85.530(4)
_cell_volume                     2041.18(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9917
_cell_measurement_theta_min      3.9220
_cell_measurement_theta_max      72.4820

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.184
_exptl_crystal_F_000             777
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    1.114
_exptl_absorpt_correction_T_min  0.81060
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.644
_oxdiff_exptl_absorpt_empirical_full_max 1.871
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      150.00(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            EosS2
_diffrn_detector_area_resol_mean 8.1150
_diffrn_reflns_number            20807
_diffrn_reflns_av_unetI/netI     0.0401
_diffrn_reflns_av_R_equivalents  0.0474
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.480
_diffrn_reflns_theta_max         66.600
_diffrn_reflns_theta_full        66.600
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7214
_reflns_number_gt                6306
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_solution    
; 
 SHELXT
 Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.
;
_computing_structure_refinement  
;
 SHELXL-2016/6 (Sheldrick, 2016)
 Sheldrick GM (2008) Acta Crystallogr A64:112-122 and 
 C. B. Hübschle, G. M. Sheldrick and B. Dittrich
 ShelXle: a Qt graphical user interface for SHELXL
 J. Appl. Cryst., 44, (2011) 1281-1284.
;
_computing_molecular_graphics    
'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565'

_computing_publication_material  
;
 'WinGX publication routines, Farrugia, 
 L. J., J. Appl. Crystallogr., 1999, 32, 837-838
;
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0982P)²+1.3267P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7214
_refine_ls_number_parameters     473
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0596
_refine_ls_R_factor_gt           0.0536
_refine_ls_wR_factor_ref         0.1570
_refine_ls_wR_factor_gt          0.1494
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.66065(3) 0.58539(3) 0.75721(2) 0.02822(14) Uani 1 1 d . . . . .
O2 O 0.77085(17) 0.67652(14) 0.66817(11) 0.0306(4) Uani 1 1 d . . . . .
O1 O 0.73463(18) 0.44350(14) 0.77868(11) 0.0319(4) Uani 1 1 d . . . . .
N2 N 0.4837(2) 0.60735(16) 0.70977(13) 0.0257(4) Uani 1 1 d . . . . .
N1 N 0.6671(2) 0.60722(17) 0.87071(13) 0.0289(5) Uani 1 1 d . . . . .
C1 C 0.7719(2) 0.3876(2) 0.84738(15) 0.0279(5) Uani 1 1 d . . . . .
C37 C 0.3638(3) 0.5480(2) 0.75097(16) 0.0283(5) Uani 1 1 d . . . . .
C36 C 0.4814(3) 0.6702(2) 0.63729(16) 0.0281(5) Uani 1 1 d . . . . .
H36 H 0.396131 0.674131 0.616267 0.034 Uiso 1 1 calc R U . . .
C2 C 0.7629(3) 0.4278(2) 0.91994(16) 0.0301(5) Uani 1 1 d . . . . .
C23 C 0.5899(3) 0.73402(19) 0.58494(16) 0.0269(5) Uani 1 1 d . . . . .
C22 C 0.7299(3) 0.73256(19) 0.60024(15) 0.0263(5) Uani 1 1 d . . . . .
C3 C 0.8098(3) 0.3637(2) 0.99165(17) 0.0350(6) Uani 1 1 d . . . . .
H3 H 0.804770 0.391689 1.039397 0.042 Uiso 1 1 calc R U . . .
C26 C 0.7853(3) 0.8555(2) 0.46812(15) 0.0281(5) Uani 1 1 d . . . . .
H26 H 0.852470 0.896787 0.427800 0.034 Uiso 1 1 calc R U . . .
C27 C 0.8298(2) 0.7935(2) 0.53830(15) 0.0269(5) Uani 1 1 d . . . . .
C4 C 0.8621(3) 0.2625(2) 0.99414(17) 0.0360(6) Uani 1 1 d . . . . .
C6 C 0.8258(3) 0.2827(2) 0.84952(16) 0.0300(5) Uani 1 1 d . . . . .
C25 C 0.6463(3) 0.8614(2) 0.45249(15) 0.0279(5) Uani 1 1 d . . . . .
C28 C 0.9843(3) 0.7869(2) 0.55063(16) 0.0300(5) Uani 1 1 d . . . . .
C24 C 0.5532(3) 0.7985(2) 0.51066(16) 0.0286(5) Uani 1 1 d . . . . .
H24 H 0.459912 0.798036 0.500827 0.034 Uiso 1 1 calc R U . . .
C16 C 0.6230(3) 0.7060(2) 0.89102(17) 0.0325(6) Uani 1 1 d . . . . .
C5 C 0.8669(3) 0.2245(2) 0.92213(17) 0.0321(6) Uani 1 1 d . . . . .
H5 H 0.900672 0.154083 0.923391 0.038 Uiso 1 1 calc R U . . .
C32 C 0.6061(3) 0.9317(2) 0.37236(16) 0.0315(6) Uani 1 1 d . . . . .
C31 C 1.0761(3) 0.8582(2) 0.47832(17) 0.0364(6) Uani 1 1 d . . . . .
H31A H 1.172836 0.852107 0.488740 0.055 Uiso 1 1 calc R U . . .
H31B H 1.041292 0.931467 0.473367 0.055 Uiso 1 1 calc R U . . .
H31C H 1.072815 0.836694 0.426663 0.055 Uiso 1 1 calc R U . . .
C38 C 0.3854(3) 0.4521(2) 0.80445(18) 0.0387(6) Uani 1 1 d . . . . .
H38 H 0.477827 0.427627 0.812219 0.046 Uiso 1 1 calc R U . . .
C15 C 0.7144(3) 0.5322(2) 0.92668(16) 0.0325(6) Uani 1 1 d . . . . .
H15 H 0.716973 0.548904 0.978399 0.039 Uiso 1 1 calc R U . . .
C30 C 0.9977(3) 0.8215(2) 0.63035(17) 0.0354(6) Uani 1 1 d . . . . .
H30A H 0.948321 0.772845 0.678633 0.053 Uiso 1 1 calc R U . . .
H30B H 0.956610 0.892823 0.627833 0.053 Uiso 1 1 calc R U . . .
H30C H 1.096798 0.820894 0.635289 0.053 Uiso 1 1 calc R U . . .
C11 C 0.8433(3) 0.2381(2) 0.77103(17) 0.0346(6) Uani 1 1 d . . . . .
C21 C 0.6526(3) 0.7973(2) 0.82984(18) 0.0366(6) Uani 1 1 d . . . . .
H21 H 0.699744 0.792877 0.776116 0.044 Uiso 1 1 calc R U . . .
C42 C 0.2275(3) 0.5835(2) 0.74094(17) 0.0350(6) Uani 1 1 d . . . . .
H42 H 0.210934 0.649688 0.705239 0.042 Uiso 1 1 calc R U . . .
C41 C 0.1162(3) 0.5217(2) 0.78332(19) 0.0411(7) Uani 1 1 d . . . . .
H41 H 0.023503 0.545712 0.775985 0.049 Uiso 1 1 calc R U . . .
C35 C 0.4482(3) 0.9582(2) 0.38193(18) 0.0404(7) Uani 1 1 d . . . . .
H35A H 0.427244 1.009112 0.332145 0.061 Uiso 1 1 calc R U . . .
H35B H 0.419053 0.988668 0.430559 0.061 Uiso 1 1 calc R U . . .
H35C H 0.397491 0.893919 0.389191 0.061 Uiso 1 1 calc R U . . .
C7 C 0.9174(4) 0.1913(3) 1.0691(2) 0.0482(8) Uani 1 1 d . . . . .
C40 C 0.1383(3) 0.4264(2) 0.83577(19) 0.0418(7) Uani 1 1 d . . . . .
H40 H 0.061412 0.384524 0.864389 0.050 Uiso 1 1 calc R U . . .
C29 C 1.0432(3) 0.6738(2) 0.55455(19) 0.0382(6) Uani 1 1 d . . . . .
H29A H 1.141894 0.669965 0.560906 0.057 Uiso 1 1 calc R U . . .
H29B H 1.034851 0.653208 0.503225 0.057 Uiso 1 1 calc R U . . .
H29C H 0.990356 0.626010 0.602010 0.057 Uiso 1 1 calc R U . . .
C39 C 0.2730(3) 0.3919(2) 0.8466(2) 0.0442(7) Uani 1 1 d . . . . .
H39 H 0.288678 0.326248 0.883302 0.053 Uiso 1 1 calc R U . . .
C17 C 0.5502(3) 0.7129(3) 0.96883(19) 0.0406(7) Uani 1 1 d . . . . .
H17 H 0.528030 0.650811 1.010526 0.049 Uiso 1 1 calc R U . . .
C33 C 0.6807(3) 1.0364(2) 0.3496(2) 0.0448(7) Uani 1 1 d . . . . .
H33A H 0.781715 1.023154 0.335697 0.067 Uiso 1 1 calc R U . . .
H33B H 0.661444 1.070187 0.396816 0.067 Uiso 1 1 calc R U . . .
H33C H 0.646362 1.082808 0.301642 0.067 Uiso 1 1 calc R U . . .
C14 C 0.9464(3) 0.3051(2) 0.70211(18) 0.0429(7) Uani 1 1 d . . . . .
H14A H 0.908870 0.377746 0.689099 0.064 Uiso 1 1 calc R U . . .
H14B H 0.959453 0.276308 0.652339 0.064 Uiso 1 1 calc R U . . .
H14C H 1.036496 0.303864 0.720919 0.064 Uiso 1 1 calc R U . . .
C20 C 0.6132(3) 0.8946(2) 0.8476(2) 0.0448(7) Uani 1 1 d . . . . .
H20 H 0.634898 0.957045 0.806156 0.054 Uiso 1 1 calc R U . . .
C34 C 0.6485(3) 0.8751(3) 0.30165(18) 0.0451(7) Uani 1 1 d . . . . .
H34A H 0.748694 0.856024 0.296480 0.068 Uiso 1 1 calc R U . . .
H34B H 0.628822 0.921603 0.249651 0.068 Uiso 1 1 calc R U . . .
H34C H 0.595092 0.811139 0.313358 0.068 Uiso 1 1 calc R U . . .
C13 C 0.7014(3) 0.2369(3) 0.7428(2) 0.0456(7) Uani 1 1 d . . . . .
H13A H 0.662069 0.308987 0.729316 0.068 Uiso 1 1 calc R U . . .
H13B H 0.637260 0.193870 0.787563 0.068 Uiso 1 1 calc R U . . .
H13C H 0.714519 0.207071 0.693568 0.068 Uiso 1 1 calc R U . . .
C12 C 0.9038(4) 0.1241(2) 0.7864(2) 0.0479(8) Uani 1 1 d . . . . .
H12A H 0.915769 0.099183 0.734885 0.072 Uiso 1 1 calc R U . . .
H12B H 0.839378 0.078890 0.829434 0.072 Uiso 1 1 calc R U . . .
H12C H 0.994589 0.121693 0.804616 0.072 Uiso 1 1 calc R U . . .
C19 C 0.5424(4) 0.9014(3) 0.9252(2) 0.0506(8) Uani 1 1 d . . . . .
H19 H 0.516163 0.968353 0.937179 0.061 Uiso 1 1 calc R U . . .
C18 C 0.5102(3) 0.8113(3) 0.9851(2) 0.0502(8) Uani 1 1 d . . . . .
H18 H 0.460047 0.816193 1.038053 0.060 Uiso 1 1 calc R U . . .
C9 C 0.8376(5) 0.0883(3) 1.0974(3) 0.0686(11) Uani 1 1 d . . . . .
H9A H 0.880066 0.040080 1.141310 0.103 Uiso 1 1 calc R U . . .
H9B H 0.842391 0.055447 1.050175 0.103 Uiso 1 1 calc R U . . .
H9C H 0.739530 0.103808 1.118634 0.103 Uiso 1 1 calc R U . . .
C8 C 1.0726(4) 0.1579(3) 1.0420(3) 0.0690(11) Uani 1 1 d . . . . .
H8A H 1.129620 0.220389 1.024708 0.104 Uiso 1 1 calc R U . . .
H8B H 1.079123 0.123576 0.995463 0.104 Uiso 1 1 calc R U . . .
H8C H 1.106869 0.108780 1.088665 0.104 Uiso 1 1 calc R U . . .
C10 C 0.9092(7) 0.2423(4) 1.1394(3) 0.0969(19) Uani 1 1 d . . . . .
H10A H 0.958710 0.308337 1.120654 0.145 Uiso 1 1 calc R U . . .
H10B H 0.952541 0.195278 1.183537 0.145 Uiso 1 1 calc R U . . .
H10C H 0.810910 0.257025 1.160649 0.145 Uiso 1 1 calc R U . . .
C44 C 0.4887(8) 0.4330(4) 0.5771(4) 0.118(3) Uani 1 1 d D . . . .
H44 H 0.475538 0.387029 0.630611 0.142 Uiso 1 1 calc R U . . .
C45 C 0.3771(7) 0.4643(4) 0.5336(4) 0.118(3) Uani 1 1 d D . . . .
C43 C 0.6203(9) 0.4714(5) 0.5395(4) 0.140(4) Uani 1 1 d D . . . .
H43 H 0.701459 0.452429 0.564860 0.168 Uiso 1 1 calc R U . . .
C46 C 0.2385(8) 0.4197(7) 0.5732(6) 0.086(3) Uani 0.5 1 d D . P . .
H46A H 0.234972 0.349083 0.563387 0.129 Uiso 0.5 1 calc R U P . .
H46B H 0.164264 0.465238 0.549138 0.129 Uiso 0.5 1 calc R U P . .
H46C H 0.225142 0.415552 0.633010 0.129 Uiso 0.5 1 calc R U P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O2 1.8968(17) . ?
Zn1 O1 1.9127(18) . ?
Zn1 N2 1.9936(19) . ?
Zn1 N1 2.006(2) . ?
O2 C22 1.311(3) . ?
O1 C1 1.306(3) . ?
N2 C36 1.301(3) . ?
N2 C37 1.428(3) . ?
N1 C15 1.306(3) . ?
N1 C16 1.429(3) . ?
C1 C6 1.425(4) . ?
C1 C2 1.424(4) . ?
C37 C38 1.385(4) . ?
C37 C42 1.395(4) . ?
C36 C23 1.430(4) . ?
C36 H36 0.9500 . ?
C2 C3 1.421(4) . ?
C2 C15 1.432(4) . ?
C23 C24 1.418(3) . ?
C23 C22 1.426(3) . ?
C22 C27 1.426(4) . ?
C3 C4 1.374(4) . ?
C3 H3 0.9500 . ?
C26 C27 1.382(4) . ?
C26 C25 1.414(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.544(3) . ?
C4 C5 1.405(4) . ?
C4 C7 1.533(4) . ?
C6 C5 1.384(4) . ?
C6 C11 1.542(4) . ?
C25 C24 1.369(4) . ?
C25 C32 1.535(3) . ?
C28 C31 1.535(4) . ?
C28 C29 1.535(4) . ?
C28 C30 1.541(4) . ?
C24 H24 0.9500 . ?
C16 C21 1.391(4) . ?
C16 C17 1.392(4) . ?
C5 H5 0.9500 . ?
C32 C34 1.525(4) . ?
C32 C33 1.535(4) . ?
C32 C35 1.536(4) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C38 C39 1.383(4) . ?
C38 H38 0.9500 . ?
C15 H15 0.9500 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C11 C14 1.536(4) . ?
C11 C13 1.538(4) . ?
C11 C12 1.539(4) . ?
C21 C20 1.385(4) . ?
C21 H21 0.9500 . ?
C42 C41 1.386(4) . ?
C42 H42 0.9500 . ?
C41 C40 1.373(4) . ?
C41 H41 0.9500 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C7 C10 1.475(5) . ?
C7 C9 1.540(5) . ?
C7 C8 1.556(5) . ?
C40 C39 1.380(4) . ?
C40 H40 0.9500 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C39 H39 0.9500 . ?
C17 C18 1.389(5) . ?
C17 H17 0.9500 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C20 C19 1.383(5) . ?
C20 H20 0.9500 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C19 C18 1.374(5) . ?
C19 H19 0.9500 . ?
C18 H18 0.9500 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C44 C45 1.396(2) . ?
C44 C43 1.397(2) . ?
C44 H44 0.9500 . ?
C45 C43 1.312(7) 2_666 ?
C45 C46 1.490(2) . ?
C43 H43 0.9500 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 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
O2 Zn1 O1 113.31(8) . . ?
O2 Zn1 N2 97.05(8) . . ?
O1 Zn1 N2 115.29(8) . . ?
O2 Zn1 N1 115.48(8) . . ?
O1 Zn1 N1 95.29(8) . . ?
N2 Zn1 N1 121.59(9) . . ?
C22 O2 Zn1 126.79(16) . . ?
C1 O1 Zn1 128.13(17) . . ?
C36 N2 C37 119.8(2) . . ?
C36 N2 Zn1 119.29(16) . . ?
C37 N2 Zn1 120.65(16) . . ?
C15 N1 C16 118.9(2) . . ?
C15 N1 Zn1 120.61(19) . . ?
C16 N1 Zn1 120.48(17) . . ?
O1 C1 C6 118.8(2) . . ?
O1 C1 C2 122.7(2) . . ?
C6 C1 C2 118.6(2) . . ?
C38 C37 C42 119.2(2) . . ?
C38 C37 N2 117.9(2) . . ?
C42 C37 N2 122.9(2) . . ?
N2 C36 C23 128.8(2) . . ?
N2 C36 H36 115.6 . . ?
C23 C36 H36 115.6 . . ?
C3 C2 C1 119.6(2) . . ?
C3 C2 C15 115.3(2) . . ?
C1 C2 C15 125.1(2) . . ?
C24 C23 C22 119.4(2) . . ?
C24 C23 C36 115.5(2) . . ?
C22 C23 C36 125.0(2) . . ?
O2 C22 C27 118.8(2) . . ?
O2 C22 C23 122.8(2) . . ?
C27 C22 C23 118.4(2) . . ?
C4 C3 C2 122.1(3) . . ?
C4 C3 H3 118.9 . . ?
C2 C3 H3 118.9 . . ?
C27 C26 C25 124.2(2) . . ?
C27 C26 H26 117.9 . . ?
C25 C26 H26 117.9 . . ?
C26 C27 C22 118.7(2) . . ?
C26 C27 C28 121.9(2) . . ?
C22 C27 C28 119.3(2) . . ?
C3 C4 C5 116.8(2) . . ?
C3 C4 C7 124.1(3) . . ?
C5 C4 C7 119.1(3) . . ?
C5 C6 C1 118.4(2) . . ?
C5 C6 C11 121.5(2) . . ?
C1 C6 C11 120.1(2) . . ?
C24 C25 C26 116.4(2) . . ?
C24 C25 C32 122.8(2) . . ?
C26 C25 C32 120.8(2) . . ?
C31 C28 C29 106.9(2) . . ?
C31 C28 C30 107.2(2) . . ?
C29 C28 C30 110.4(2) . . ?
C31 C28 C27 112.1(2) . . ?
C29 C28 C27 109.4(2) . . ?
C30 C28 C27 110.7(2) . . ?
C25 C24 C23 122.8(2) . . ?
C25 C24 H24 118.6 . . ?
C23 C24 H24 118.6 . . ?
C21 C16 C17 119.9(3) . . ?
C21 C16 N1 118.1(2) . . ?
C17 C16 N1 122.1(3) . . ?
C6 C5 C4 124.4(3) . . ?
C6 C5 H5 117.8 . . ?
C4 C5 H5 117.8 . . ?
C34 C32 C25 109.3(2) . . ?
C34 C32 C33 108.9(2) . . ?
C25 C32 C33 110.9(2) . . ?
C34 C32 C35 109.2(2) . . ?
C25 C32 C35 111.4(2) . . ?
C33 C32 C35 107.2(2) . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C39 C38 C37 120.3(3) . . ?
C39 C38 H38 119.9 . . ?
C37 C38 H38 119.9 . . ?
N1 C15 C2 128.2(2) . . ?
N1 C15 H15 115.9 . . ?
C2 C15 H15 115.9 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C14 C11 C13 110.7(2) . . ?
C14 C11 C12 107.4(2) . . ?
C13 C11 C12 107.1(2) . . ?
C14 C11 C6 109.0(2) . . ?
C13 C11 C6 110.7(2) . . ?
C12 C11 C6 111.8(2) . . ?
C20 C21 C16 119.7(3) . . ?
C20 C21 H21 120.1 . . ?
C16 C21 H21 120.1 . . ?
C41 C42 C37 119.7(3) . . ?
C41 C42 H42 120.2 . . ?
C37 C42 H42 120.2 . . ?
C40 C41 C42 120.9(3) . . ?
C40 C41 H41 119.6 . . ?
C42 C41 H41 119.6 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C10 C7 C4 113.2(3) . . ?
C10 C7 C9 110.0(4) . . ?
C4 C7 C9 109.9(3) . . ?
C10 C7 C8 108.8(4) . . ?
C4 C7 C8 109.0(3) . . ?
C9 C7 C8 105.6(3) . . ?
C41 C40 C39 119.5(3) . . ?
C41 C40 H40 120.2 . . ?
C39 C40 H40 120.2 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C40 C39 C38 120.4(3) . . ?
C40 C39 H39 119.8 . . ?
C38 C39 H39 119.8 . . ?
C16 C17 C18 119.5(3) . . ?
C16 C17 H17 120.2 . . ?
C18 C17 H17 120.2 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C21 C20 C19 120.4(3) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C18 C19 C20 120.0(3) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C19 C18 C17 120.6(3) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C45 C44 C43 117.9(7) . . ?
C45 C44 H44 121.0 . . ?
C43 C44 H44 121.0 . . ?
C43 C45 C44 127.5(6) 2_666 . ?
C43 C45 C46 115.3(8) 2_666 . ?
C44 C45 C46 117.3(7) . . ?
C45 C43 C44 114.6(7) 2_666 . ?
C45 C43 H43 122.7 2_666 . ?
C44 C43 H43 122.7 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?

_refine_diff_density_max         0.928
_refine_diff_density_min         -0.844
_refine_diff_density_rms         0.069

####################################################################### 
# 
# 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_[Zn(3)Et)]2
_database_code_depnum_ccdc_archive 'CCDC 1972264'
loop_
_audit_author_name
_audit_author_address
'Matthew Jones'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2019-12-16 deposited with the CCDC.	2020-02-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H30 N2 O2 Zn2'
_chemical_formula_weight         581.30

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

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   9.4634(2)
_cell_length_b                   12.7656(2)
_cell_length_c                   11.4410(2)
_cell_angle_alpha                90
_cell_angle_beta                 105.049(2)
_cell_angle_gamma                90
_cell_volume                     1334.74(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    6078
_cell_measurement_theta_min      5.9510
_cell_measurement_theta_max      72.9660

_exptl_crystal_description       cube
_exptl_crystal_colour            white
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_F_000             600
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    2.435
_exptl_absorpt_correction_T_min  0.61177
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.459
_oxdiff_exptl_absorpt_empirical_full_max 1.718
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      150.00(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            EosS2
_diffrn_detector_area_resol_mean 8.1150
_diffrn_reflns_number            9129
_diffrn_reflns_av_unetI/netI     0.0311
_diffrn_reflns_av_R_equivalents  0.0364
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         4.839
_diffrn_reflns_theta_max         70.035
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             2534
_reflns_number_gt                2358
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_solution    
; 
 SHELXT
 Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.
;
_computing_structure_refinement  
;
 SHELXL-2016/6 (Sheldrick, 2016)
 Sheldrick GM (2008) Acta Crystallogr A64:112-122 and 
 C. B. Hübschle, G. M. Sheldrick and B. Dittrich
 ShelXle: a Qt graphical user interface for SHELXL
 J. Appl. Cryst., 44, (2011) 1281-1284.
;
_computing_molecular_graphics    
'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565'

_computing_publication_material  
;
 'WinGX publication routines, Farrugia, 
 L. J., J. Appl. Crystallogr., 1999, 32, 837-838
;
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0672P)²+0.2945P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2534
_refine_ls_number_parameters     164
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0388
_refine_ls_R_factor_gt           0.0365
_refine_ls_wR_factor_ref         0.0996
_refine_ls_wR_factor_gt          0.0968
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_restrained_S_all      1.070
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.36859(3) 0.42482(2) 0.46855(2) 0.01926(13) Uani 1 1 d . . . . .
O1 O 0.57817(15) 0.42649(10) 0.45772(12) 0.0197(3) Uani 1 1 d . . . . .
N1 N 0.43751(17) 0.34287(13) 0.62751(13) 0.0183(3) Uani 1 1 d . . . . .
C1 C 0.1954(2) 0.41855(16) 0.3293(2) 0.0264(4) Uani 1 1 d . . . . .
H1A H 0.171708 0.344434 0.307152 0.032 Uiso 1 1 calc R U . . .
H1B H 0.110653 0.449920 0.352083 0.032 Uiso 1 1 calc R U . . .
C14 C 0.66914(19) 0.34660(15) 0.49077(15) 0.0183(4) Uani 1 1 d . . . . .
C2 C 0.2215(3) 0.4768(2) 0.22050(19) 0.0398(6) Uani 1 1 d . . . . .
H2A H 0.246904 0.549883 0.242749 0.060 Uiso 1 1 calc R U . . .
H2B H 0.132362 0.474638 0.153762 0.060 Uiso 1 1 calc R U . . .
H2C H 0.301869 0.443476 0.195040 0.060 Uiso 1 1 calc R U . . .
C15 C 0.7874(2) 0.33575(17) 0.43822(17) 0.0239(4) Uani 1 1 d . . . . .
H15 H 0.803297 0.387768 0.383648 0.029 Uiso 1 1 calc R U . . .
C3 C 0.8805(2) 0.2509(2) 0.46459(18) 0.0307(5) Uani 1 1 d . . . . .
H3 H 0.957468 0.244015 0.425815 0.037 Uiso 1 1 calc R U . . .
C4 C 0.8631(3) 0.17515(19) 0.5474(2) 0.0343(5) Uani 1 1 d . . . . .
H4 H 0.926114 0.116040 0.563970 0.041 Uiso 1 1 calc R U . . .
C5 C 0.7529(2) 0.18729(17) 0.60504(18) 0.0284(5) Uani 1 1 d . . . . .
H5 H 0.743196 0.137222 0.663891 0.034 Uiso 1 1 calc R U . . .
C6 C 0.6546(2) 0.27197(15) 0.57882(15) 0.0201(4) Uani 1 1 d . . . . .
C7 C 0.5497(2) 0.28265(15) 0.65100(16) 0.0208(4) Uani 1 1 d . . . . .
H7 H 0.565805 0.241152 0.722173 0.025 Uiso 1 1 calc R U . . .
C8 C 0.3561(2) 0.35607(14) 0.71545(17) 0.0195(4) Uani 1 1 d . . . . .
C9 C 0.2044(2) 0.36164(17) 0.67595(19) 0.0267(4) Uani 1 1 d . . . . .
H9 H 0.156976 0.353825 0.592399 0.032 Uiso 1 1 calc R U . . .
C10 C 0.1225(2) 0.37861(18) 0.7586(2) 0.0327(5) Uani 1 1 d . . . . .
H10 H 0.018765 0.380643 0.731980 0.039 Uiso 1 1 calc R U . . .
C11 C 0.1925(3) 0.39265(18) 0.8804(2) 0.0330(5) Uani 1 1 d . . . . .
H11 H 0.136435 0.405078 0.936903 0.040 Uiso 1 1 calc R U . . .
C12 C 0.3436(3) 0.38853(19) 0.91936(19) 0.0314(5) Uani 1 1 d . . . . .
H12 H 0.390918 0.398120 1.002679 0.038 Uiso 1 1 calc R U . . .
C13 C 0.4266(2) 0.37047(16) 0.83742(17) 0.0248(4) Uani 1 1 d . . . . .
H13 H 0.530325 0.367959 0.864254 0.030 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 C1 1.969(2) . ?
Zn1 O1 2.0192(14) . ?
Zn1 N1 2.0521(15) . ?
Zn1 O1 2.0851(14) 3_666 ?
Zn1 Zn1 3.0755(5) 3_666 ?
O1 C14 1.325(2) . ?
N1 C7 1.282(3) . ?
N1 C8 1.428(2) . ?
C1 C2 1.524(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C14 C15 1.408(3) . ?
C14 C6 1.419(3) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C15 C3 1.380(3) . ?
C15 H15 0.9500 . ?
C3 C4 1.393(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.379(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.407(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.453(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.390(3) . ?
C8 C13 1.394(3) . ?
C9 C10 1.386(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.390(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.384(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.390(3) . ?
C12 H12 0.9500 . ?
C13 H13 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
C1 Zn1 O1 125.13(8) . . ?
C1 Zn1 N1 134.65(8) . . ?
O1 Zn1 N1 88.20(6) . . ?
C1 Zn1 O1 115.30(7) . 3_666 ?
O1 Zn1 O1 82.95(6) . 3_666 ?
N1 Zn1 O1 96.76(6) . 3_666 ?
C1 Zn1 Zn1 131.87(6) . 3_666 ?
O1 Zn1 Zn1 42.29(4) . 3_666 ?
N1 Zn1 Zn1 93.39(5) . 3_666 ?
O1 Zn1 Zn1 40.66(4) 3_666 3_666 ?
C14 O1 Zn1 123.38(12) . . ?
C14 O1 Zn1 120.96(12) . 3_666 ?
Zn1 O1 Zn1 97.05(6) . 3_666 ?
C7 N1 C8 119.52(16) . . ?
C7 N1 Zn1 123.16(13) . . ?
C8 N1 Zn1 117.32(12) . . ?
C2 C1 Zn1 111.34(15) . . ?
C2 C1 H1A 109.4 . . ?
Zn1 C1 H1A 109.4 . . ?
C2 C1 H1B 109.4 . . ?
Zn1 C1 H1B 109.4 . . ?
H1A C1 H1B 108.0 . . ?
O1 C14 C15 118.91(18) . . ?
O1 C14 C6 122.94(17) . . ?
C15 C14 C6 118.13(18) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C3 C15 C14 121.2(2) . . ?
C3 C15 H15 119.4 . . ?
C14 C15 H15 119.4 . . ?
C15 C3 C4 120.8(2) . . ?
C15 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C5 C4 C3 119.0(2) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
C4 C5 C6 121.6(2) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C5 C6 C14 119.11(18) . . ?
C5 C6 C7 117.55(18) . . ?
C14 C6 C7 123.17(17) . . ?
N1 C7 C6 126.02(17) . . ?
N1 C7 H7 117.0 . . ?
C6 C7 H7 117.0 . . ?
C9 C8 C13 120.30(19) . . ?
C9 C8 N1 118.53(17) . . ?
C13 C8 N1 121.02(17) . . ?
C10 C9 C8 119.9(2) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C9 C10 C11 119.9(2) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C12 C11 C10 120.1(2) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C12 C13 120.4(2) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
C12 C13 C8 119.3(2) . . ?
C12 C13 H13 120.3 . . ?
C8 C13 H13 120.3 . . ?

_refine_diff_density_max         0.867
_refine_diff_density_min         -0.436
_refine_diff_density_rms         0.104

####################################################################### 
# 
# 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_[Zn(3)2]
_database_code_depnum_ccdc_archive 'CCDC 1972261'
loop_
_audit_author_name
_audit_author_address
'Matthew Jones'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2019-12-16 deposited with the CCDC.	2020-02-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H20 N2 O2 Zn'
_chemical_formula_weight         457.81

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

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   9.4398(7)
_cell_length_b                   10.7434(8)
_cell_length_c                   12.1939(10)
_cell_angle_alpha                67.141(7)
_cell_angle_beta                 68.745(7)
_cell_angle_gamma                77.707(7)
_cell_volume                     1058.27(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    3871
_cell_measurement_theta_min      4.1170
_cell_measurement_theta_max      72.8650

_exptl_crystal_description       hexagon
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_F_000             472
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    1.813
_exptl_absorpt_correction_T_min  0.72824
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.754
_oxdiff_exptl_absorpt_empirical_full_max 1.471
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      150.00(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            EosS2
_diffrn_detector_area_resol_mean 8.1150
_diffrn_reflns_number            7050
_diffrn_reflns_av_unetI/netI     0.0282
_diffrn_reflns_av_R_equivalents  0.0198
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         4.139
_diffrn_reflns_theta_max         68.223
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             3859
_reflns_number_gt                3597
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    
; 
 SHELXT 
G.M.Sheldrick,Acta Crystallogr.,Sect. A: Found.Crystallogr., 2008, 64,112-122.
;
_computing_structure_refinement  
;
 SHELXL-2016/6 (Sheldrick, 2016)
 Sheldrick GM (2008) Acta Crystallogr A64:112--122 and 
 C. B. Hübschle, G. M. Sheldrick and B. Dittrich
 ShelXle: a Qt graphical user interface for SHELXL
 J. Appl. Cryst., 44, (2011) 1281-1284.
;
_computing_molecular_graphics    
'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565'

_computing_publication_material  
;
 'WinGX publication routines, Farrugia, 
 L. J., J. Appl. Crystallogr., 1999, 32, 837-838
;
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0455P)²+0.5221P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3859
_refine_ls_number_parameters     280
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0323
_refine_ls_R_factor_gt           0.0298
_refine_ls_wR_factor_ref         0.0822
_refine_ls_wR_factor_gt          0.0800
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_restrained_S_all      1.000
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.57202(3) 0.58414(2) 0.73972(2) 0.02547(9) Uani 1 1 d . . . . .
O1 O 0.50727(15) 0.41057(14) 0.77909(12) 0.0303(3) Uani 1 1 d . . . . .
N1 N 0.71828(16) 0.59962(15) 0.56878(13) 0.0228(3) Uani 1 1 d . . . . .
C1 C 0.5336(2) 0.35146(18) 0.69638(16) 0.0252(4) Uani 1 1 d . . . . .
O2 O 0.40267(15) 0.71846(15) 0.75637(12) 0.0326(3) Uani 1 1 d . . . . .
N2 N 0.66340(16) 0.61878(15) 0.84928(13) 0.0231(3) Uani 1 1 d . . . . .
C2 C 0.4608(2) 0.2332(2) 0.73336(18) 0.0314(4) Uani 1 1 d . . . . .
H00G H 0.394037 0.200029 0.816420 0.038 Uiso 1 1 calc R U . . .
C3 C 0.4834(2) 0.1644(2) 0.65303(19) 0.0340(4) Uani 1 1 d . . . . .
H00L H 0.433278 0.084430 0.681874 0.041 Uiso 1 1 calc R U . . .
C4 C 0.5788(2) 0.2106(2) 0.52989(19) 0.0317(4) Uani 1 1 d . . . . .
H00K H 0.593993 0.163224 0.474450 0.038 Uiso 1 1 calc R U . . .
C5 C 0.6502(2) 0.32573(19) 0.49062(17) 0.0279(4) Uani 1 1 d . . . . .
H009 H 0.714633 0.357951 0.406562 0.033 Uiso 1 1 calc R U . . .
C6 C 0.6315(2) 0.39876(18) 0.57079(16) 0.0242(4) Uani 1 1 d . . . . .
C7 C 0.71631(19) 0.51577(18) 0.51574(16) 0.0245(4) Uani 1 1 d . . . . .
H00B H 0.778159 0.534309 0.430888 0.029 Uiso 1 1 calc R U . . .
C8 C 0.8189(2) 0.70565(18) 0.49994(16) 0.0254(4) Uani 1 1 d . . . . .
C9 C 0.7757(2) 0.8274(2) 0.52384(18) 0.0307(4) Uani 1 1 d . . . . .
H00D H 0.680506 0.838828 0.583680 0.037 Uiso 1 1 calc R U . . .
C10 C 0.8715(2) 0.9317(2) 0.4604(2) 0.0371(5) Uani 1 1 d . . . . .
H00R H 0.841773 1.014587 0.476816 0.045 Uiso 1 1 calc R U . . .
C11 C 1.0106(2) 0.9153(2) 0.3730(2) 0.0371(5) Uani 1 1 d . . . . .
H00N H 1.076015 0.986991 0.329478 0.045 Uiso 1 1 calc R U . . .
C12 C 1.0541(2) 0.7948(2) 0.34925(19) 0.0350(4) Uani 1 1 d . . . . .
H00S H 1.149125 0.784038 0.288913 0.042 Uiso 1 1 calc R U . . .
C13 C 0.9597(2) 0.68946(19) 0.41313(18) 0.0296(4) Uani 1 1 d . . . . .
H00E H 0.991012 0.606131 0.397653 0.035 Uiso 1 1 calc R U . . .
C14 C 0.3665(2) 0.78883(19) 0.83043(16) 0.0271(4) Uani 1 1 d . . . . .
C15 C 0.2342(2) 0.8809(2) 0.83238(19) 0.0342(4) Uani 1 1 d . . . . .
H00P H 0.176581 0.889216 0.779825 0.041 Uiso 1 1 calc R U . . .
C16 C 0.1871(2) 0.9583(2) 0.9080(2) 0.0389(5) Uani 1 1 d . . . . .
H00Q H 0.098286 1.019406 0.906551 0.047 Uiso 1 1 calc R U . . .
C17 C 0.2680(3) 0.9484(2) 0.9871(2) 0.0400(5) Uani 1 1 d . . . . .
H00V H 0.233297 1.000283 1.041106 0.048 Uiso 1 1 calc R U . . .
C18 C 0.3988(2) 0.8624(2) 0.98585(18) 0.0338(4) Uani 1 1 d . . . . .
H00U H 0.454962 0.856824 1.038592 0.041 Uiso 1 1 calc R U . . .
C19 C 0.4520(2) 0.78204(18) 0.90816(16) 0.0264(4) Uani 1 1 d . . . . .
C20 C 0.5942(2) 0.70144(18) 0.91071(16) 0.0258(4) Uani 1 1 d . . . . .
H00M H 0.643093 0.709470 0.963117 0.031 Uiso 1 1 calc R U . . .
C21 C 0.8143(2) 0.56182(19) 0.85158(16) 0.0246(4) Uani 1 1 d . . . . .
C22 C 0.9229(2) 0.6409(2) 0.83720(18) 0.0306(4) Uani 1 1 d . . . . .
H00I H 0.896730 0.733857 0.828825 0.037 Uiso 1 1 calc R U . . .
C23 C 1.0699(2) 0.5837(2) 0.83513(18) 0.0363(5) Uani 1 1 d . . . . .
H00T H 1.144155 0.637775 0.825306 0.044 Uiso 1 1 calc R U . . .
C24 C 1.1088(2) 0.4489(2) 0.84722(18) 0.0372(5) Uani 1 1 d . . . . .
H00O H 1.209172 0.410008 0.846766 0.045 Uiso 1 1 calc R U . . .
C25 C 1.0011(2) 0.3705(2) 0.86002(19) 0.0369(5) Uani 1 1 d . . . . .
H00J H 1.028098 0.277776 0.867892 0.044 Uiso 1 1 calc R U . . .
C26 C 0.8536(2) 0.4266(2) 0.86144(18) 0.0304(4) Uani 1 1 d . . . . .
H00H H 0.780340 0.372787 0.869101 0.036 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 O1 1.9127(13) . ?
Zn1 O2 1.9207(13) . ?
Zn1 N1 2.0051(14) . ?
Zn1 N2 2.0064(15) . ?
O1 C1 1.316(2) . ?
N1 C7 1.303(2) . ?
N1 C8 1.430(2) . ?
C1 C2 1.411(3) . ?
C1 C6 1.424(2) . ?
O2 C14 1.304(2) . ?
N2 C20 1.301(2) . ?
N2 C21 1.431(2) . ?
C2 C3 1.377(3) . ?
C2 H00G 0.9500 . ?
C3 C4 1.394(3) . ?
C3 H00L 0.9500 . ?
C4 C5 1.369(3) . ?
C4 H00K 0.9500 . ?
C5 C6 1.419(2) . ?
C5 H009 0.9500 . ?
C6 C7 1.434(2) . ?
C7 H00B 0.9500 . ?
C8 C13 1.393(3) . ?
C8 C9 1.394(3) . ?
C9 C10 1.387(3) . ?
C9 H00D 0.9500 . ?
C10 C11 1.387(3) . ?
C10 H00R 0.9500 . ?
C11 C12 1.381(3) . ?
C11 H00N 0.9500 . ?
C12 C13 1.387(3) . ?
C12 H00S 0.9500 . ?
C13 H00E 0.9500 . ?
C14 C15 1.417(3) . ?
C14 C19 1.425(3) . ?
C15 C16 1.372(3) . ?
C15 H00P 0.9500 . ?
C16 C17 1.394(3) . ?
C16 H00Q 0.9500 . ?
C17 C18 1.374(3) . ?
C17 H00V 0.9500 . ?
C18 C19 1.415(3) . ?
C18 H00U 0.9500 . ?
C19 C20 1.438(3) . ?
C20 H00M 0.9500 . ?
C21 C22 1.389(3) . ?
C21 C26 1.389(3) . ?
C22 C23 1.388(3) . ?
C22 H00I 0.9500 . ?
C23 C24 1.378(3) . ?
C23 H00T 0.9500 . ?
C24 C25 1.383(3) . ?
C24 H00O 0.9500 . ?
C25 C26 1.391(3) . ?
C25 H00J 0.9500 . ?
C26 H00H 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 O2 111.90(6) . . ?
O1 Zn1 N1 97.21(6) . . ?
O2 Zn1 N1 119.02(6) . . ?
O1 Zn1 N2 121.67(6) . . ?
O2 Zn1 N2 95.43(6) . . ?
N1 Zn1 N2 113.28(6) . . ?
C1 O1 Zn1 124.11(11) . . ?
C7 N1 C8 118.78(15) . . ?
C7 N1 Zn1 119.46(12) . . ?
C8 N1 Zn1 121.65(12) . . ?
O1 C1 C2 118.47(16) . . ?
O1 C1 C6 124.33(16) . . ?
C2 C1 C6 117.19(17) . . ?
C14 O2 Zn1 126.07(12) . . ?
C20 N2 C21 118.45(15) . . ?
C20 N2 Zn1 121.57(12) . . ?
C21 N2 Zn1 119.72(11) . . ?
C3 C2 C1 122.18(18) . . ?
C3 C2 H00G 118.9 . . ?
C1 C2 H00G 118.9 . . ?
C2 C3 C4 120.78(18) . . ?
C2 C3 H00L 119.6 . . ?
C4 C3 H00L 119.6 . . ?
C5 C4 C3 118.54(18) . . ?
C5 C4 H00K 120.7 . . ?
C3 C4 H00K 120.7 . . ?
C4 C5 C6 122.45(17) . . ?
C4 C5 H009 118.8 . . ?
C6 C5 H009 118.8 . . ?
C5 C6 C1 118.84(17) . . ?
C5 C6 C7 115.46(16) . . ?
C1 C6 C7 125.70(16) . . ?
N1 C7 C6 127.44(16) . . ?
N1 C7 H00B 116.3 . . ?
C6 C7 H00B 116.3 . . ?
C13 C8 C9 119.40(17) . . ?
C13 C8 N1 122.12(17) . . ?
C9 C8 N1 118.46(16) . . ?
C10 C9 C8 120.11(19) . . ?
C10 C9 H00D 119.9 . . ?
C8 C9 H00D 119.9 . . ?
C11 C10 C9 120.1(2) . . ?
C11 C10 H00R 119.9 . . ?
C9 C10 H00R 119.9 . . ?
C12 C11 C10 119.99(19) . . ?
C12 C11 H00N 120.0 . . ?
C10 C11 H00N 120.0 . . ?
C11 C12 C13 120.28(19) . . ?
C11 C12 H00S 119.9 . . ?
C13 C12 H00S 119.9 . . ?
C12 C13 C8 120.10(19) . . ?
C12 C13 H00E 120.0 . . ?
C8 C13 H00E 119.9 . . ?
O2 C14 C15 117.88(17) . . ?
O2 C14 C19 124.81(17) . . ?
C15 C14 C19 117.31(18) . . ?
C16 C15 C14 121.8(2) . . ?
C16 C15 H00P 119.1 . . ?
C14 C15 H00P 119.1 . . ?
C15 C16 C17 120.84(19) . . ?
C15 C16 H00Q 119.6 . . ?
C17 C16 H00Q 119.6 . . ?
C18 C17 C16 119.0(2) . . ?
C18 C17 H00V 120.5 . . ?
C16 C17 H00V 120.5 . . ?
C17 C18 C19 121.8(2) . . ?
C17 C18 H00U 119.1 . . ?
C19 C18 H00U 119.1 . . ?
C18 C19 C14 119.14(18) . . ?
C18 C19 C20 116.46(17) . . ?
C14 C19 C20 124.37(17) . . ?
N2 C20 C19 127.27(17) . . ?
N2 C20 H00M 116.4 . . ?
C19 C20 H00M 116.4 . . ?
C22 C21 C26 120.00(18) . . ?
C22 C21 N2 121.23(17) . . ?
C26 C21 N2 118.67(16) . . ?
C23 C22 C21 119.77(19) . . ?
C23 C22 H00I 120.1 . . ?
C21 C22 H00I 120.1 . . ?
C24 C23 C22 120.47(19) . . ?
C24 C23 H00T 119.8 . . ?
C22 C23 H00T 119.8 . . ?
C23 C24 C25 119.78(19) . . ?
C23 C24 H00O 120.1 . . ?
C25 C24 H00O 120.1 . . ?
C24 C25 C26 120.5(2) . . ?
C24 C25 H00J 119.8 . . ?
C26 C25 H00J 119.8 . . ?
C21 C26 C25 119.49(19) . . ?
C21 C26 H00H 120.3 . . ?
C25 C26 H00H 120.3 . . ?

_refine_diff_density_max         0.363
_refine_diff_density_min         -0.366
_refine_diff_density_rms         0.051

####################################################################### 
# 
# 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_[Zn(2)Et]2
_database_code_depnum_ccdc_archive 'CCDC 1972263'
loop_
_audit_author_name
_audit_author_address
'Matthew Jones'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2019-12-16 deposited with the CCDC.	2020-02-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H26 Cl4 N2 O2 Zn2'
_chemical_formula_weight         719.07

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   8.3728(4)
_cell_length_b                   13.2623(5)
_cell_length_c                   13.5714(7)
_cell_angle_alpha                90
_cell_angle_beta                 97.625(5)
_cell_angle_gamma                90
_cell_volume                     1493.68(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    3648
_cell_measurement_theta_min      3.9360
_cell_measurement_theta_max      27.2060

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.599
_exptl_crystal_F_000             728
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    1.995
_exptl_absorpt_correction_T_min  0.88142
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.906
_oxdiff_exptl_absorpt_empirical_full_max 1.122
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      150.02(19)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, EosS2'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            EosS2
_diffrn_detector_area_resol_mean 8.0734
_diffrn_reflns_number            10691
_diffrn_reflns_av_unetI/netI     0.0410
_diffrn_reflns_av_R_equivalents  0.0420
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.396
_diffrn_reflns_theta_max         25.680
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             2834
_reflns_number_gt                2353
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_solution    
; 
 SHELXT
 Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.
;
_computing_structure_refinement  
;
 SHELXL-2016/6 (Sheldrick, 2016)
 Sheldrick GM (2008) Acta Crystallogr A64:112-122 and 
 C. B. Hübschle, G. M. Sheldrick and B. Dittrich
 ShelXle: a Qt graphical user interface for SHELXL
 J. Appl. Cryst., 44, (2011) 1281-1284.
;
_computing_molecular_graphics    
'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565'

_computing_publication_material  
;
 'WinGX publication routines, Farrugia, 
 L. J., J. Appl. Crystallogr., 1999, 32, 837-838
;
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0316P)²+0.6001P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2834
_refine_ls_number_parameters     182
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0445
_refine_ls_R_factor_gt           0.0327
_refine_ls_wR_factor_ref         0.0733
_refine_ls_wR_factor_gt          0.0685
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.67017(4) 0.45394(2) 0.48797(2) 0.01925(11) Uani 1 1 d . . . . .
Cl1 Cl 0.45219(8) 0.66649(5) 0.72911(5) 0.02423(17) Uani 1 1 d . . . . .
O1 O 0.5735(2) 0.56576(12) 0.56328(13) 0.0182(4) Uani 1 1 d . . . . .
N1 N 0.7625(3) 0.56313(16) 0.40351(16) 0.0196(5) Uani 1 1 d . . . . .
C1 C 0.7859(3) 0.3313(2) 0.5388(2) 0.0260(6) Uani 1 1 d . . . . .
H1A H 0.835239 0.300044 0.483877 0.031 Uiso 1 1 calc R U . . .
H1B H 0.874458 0.351188 0.590883 0.031 Uiso 1 1 calc R U . . .
Cl2 Cl 0.83873(9) 0.97130(5) 0.64835(6) 0.0359(2) Uani 1 1 d . . . . .
C2 C 0.6826(4) 0.2526(2) 0.5820(2) 0.0347(7) Uani 1 1 d . . . . .
H2A H 0.629194 0.283302 0.634606 0.052 Uiso 1 1 calc R U . . .
H2B H 0.750939 0.196792 0.609703 0.052 Uiso 1 1 calc R U . . .
H2C H 0.601055 0.227074 0.529396 0.052 Uiso 1 1 calc R U . . .
C3 C 0.6349(3) 0.65692(19) 0.58041(19) 0.0176(6) Uani 1 1 d . . . . .
C4 C 0.5912(3) 0.71627(19) 0.65829(19) 0.0185(6) Uani 1 1 d . . . . .
C5 C 0.6517(3) 0.81146(19) 0.67909(19) 0.0214(6) Uani 1 1 d . . . . .
H5 H 0.620043 0.849074 0.732822 0.026 Uiso 1 1 calc R U . . .
C6 C 0.7595(3) 0.85174(19) 0.6207(2) 0.0232(6) Uani 1 1 d . . . . .
C7 C 0.8012(3) 0.7993(2) 0.5415(2) 0.0216(6) Uani 1 1 d . . . . .
H7 H 0.872115 0.828964 0.500591 0.026 Uiso 1 1 calc R U . . .
C8 C 0.7403(3) 0.70158(19) 0.51973(19) 0.0180(6) Uani 1 1 d . . . . .
C9 C 0.7848(3) 0.65613(19) 0.43004(19) 0.0192(6) Uani 1 1 d . . . . .
H9 H 0.834841 0.698667 0.386870 0.023 Uiso 1 1 calc R U . . .
C10 C 0.8130(3) 0.5340(2) 0.3105(2) 0.0244(6) Uani 1 1 d . . . . .
C11 C 0.7523(4) 0.5813(2) 0.2232(2) 0.0341(7) Uani 1 1 d . . . . .
H11 H 0.679097 0.635963 0.223454 0.041 Uiso 1 1 calc R U . . .
C12 C 0.8003(4) 0.5473(3) 0.1343(2) 0.0468(10) Uani 1 1 d . . . . .
H12 H 0.758678 0.578557 0.073296 0.056 Uiso 1 1 calc R U . . .
C13 C 0.9079(5) 0.4685(3) 0.1348(3) 0.0520(11) Uani 1 1 d . . . . .
H13 H 0.940065 0.445893 0.073977 0.062 Uiso 1 1 calc R U . . .
C14 C 0.9684(4) 0.4228(3) 0.2218(3) 0.0463(9) Uani 1 1 d . . . . .
H14 H 1.043511 0.369109 0.221544 0.056 Uiso 1 1 calc R U . . .
C15 C 0.9204(4) 0.4546(2) 0.3103(2) 0.0344(7) Uani 1 1 d . . . . .
H15 H 0.961056 0.422065 0.370845 0.041 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 C1 1.970(3) . ?
Zn1 O1 2.0295(17) . ?
Zn1 N1 2.060(2) . ?
Zn1 O1 2.0825(17) 3_666 ?
Zn1 Zn1 3.1569(6) 3_666 ?
Cl1 C4 1.735(3) . ?
O1 C3 1.322(3) . ?
N1 C9 1.291(3) . ?
N1 C10 1.436(3) . ?
C1 C2 1.522(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
Cl2 C6 1.740(3) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.405(4) . ?
C3 C8 1.414(4) . ?
C4 C5 1.376(4) . ?
C5 C6 1.385(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.364(4) . ?
C7 C8 1.410(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.451(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.377(4) . ?
C10 C15 1.385(4) . ?
C11 C12 1.396(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.379(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.364(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.382(4) . ?
C14 H14 0.9500 . ?
C15 H15 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
C1 Zn1 O1 129.59(10) . . ?
C1 Zn1 N1 124.86(10) . . ?
O1 Zn1 N1 88.33(8) . . ?
C1 Zn1 O1 115.33(9) . 3_666 ?
O1 Zn1 O1 79.71(7) . 3_666 ?
N1 Zn1 O1 109.01(8) . 3_666 ?
C1 Zn1 Zn1 133.78(8) . 3_666 ?
O1 Zn1 Zn1 40.47(5) . 3_666 ?
N1 Zn1 Zn1 101.31(6) . 3_666 ?
O1 Zn1 Zn1 39.24(5) 3_666 3_666 ?
C3 O1 Zn1 125.79(16) . . ?
C3 O1 Zn1 120.96(15) . 3_666 ?
Zn1 O1 Zn1 100.29(7) . 3_666 ?
C9 N1 C10 117.0(2) . . ?
C9 N1 Zn1 124.55(18) . . ?
C10 N1 Zn1 118.40(16) . . ?
C2 C1 Zn1 115.01(19) . . ?
C2 C1 H1A 108.5 . . ?
Zn1 C1 H1A 108.5 . . ?
C2 C1 H1B 108.5 . . ?
Zn1 C1 H1B 108.5 . . ?
H1A C1 H1B 107.5 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
O1 C3 C4 120.7(2) . . ?
O1 C3 C8 122.6(2) . . ?
C4 C3 C8 116.6(2) . . ?
C5 C4 C3 122.9(2) . . ?
C5 C4 Cl1 119.4(2) . . ?
C3 C4 Cl1 117.7(2) . . ?
C4 C5 C6 119.1(2) . . ?
C4 C5 H5 120.4 . . ?
C6 C5 H5 120.4 . . ?
C7 C6 C5 120.6(2) . . ?
C7 C6 Cl2 120.3(2) . . ?
C5 C6 Cl2 119.1(2) . . ?
C6 C7 C8 120.7(3) . . ?
C6 C7 H7 119.7 . . ?
C8 C7 H7 119.7 . . ?
C7 C8 C3 120.0(2) . . ?
C7 C8 C9 115.6(2) . . ?
C3 C8 C9 124.3(2) . . ?
N1 C9 C8 126.0(2) . . ?
N1 C9 H9 117.0 . . ?
C8 C9 H9 117.0 . . ?
C11 C10 C15 120.6(3) . . ?
C11 C10 N1 121.1(3) . . ?
C15 C10 N1 118.3(3) . . ?
C10 C11 C12 118.8(3) . . ?
C10 C11 H11 120.6 . . ?
C12 C11 H11 120.6 . . ?
C13 C12 C11 120.2(3) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C14 C13 C12 120.6(3) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C13 C14 C15 119.9(3) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C14 C15 C10 119.8(3) . . ?
C14 C15 H15 120.1 . . ?
C10 C15 H15 120.1 . . ?

_refine_diff_density_max         0.505
_refine_diff_density_min         -0.273
_refine_diff_density_rms         0.073

####################################################################### 
# 
# 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_[Zn(2)2]
_database_code_depnum_ccdc_archive 'CCDC 1972260'
loop_
_audit_author_name
_audit_author_address
'Matthew Jones'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2019-12-16 deposited with the CCDC.	2020-02-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C33 H24 Cl4 N2 O2 Zn'
_chemical_formula_weight         687.71

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'
Cl Cl 0.3639 0.7018 '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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   11.4229(6)
_cell_length_b                   11.7375(6)
_cell_length_c                   13.3309(6)
_cell_angle_alpha                65.684(5)
_cell_angle_beta                 83.729(4)
_cell_angle_gamma                66.409(5)
_cell_volume                     1489.37(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    7059
_cell_measurement_theta_min      4.4690
_cell_measurement_theta_max      72.7830

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.533
_exptl_crystal_F_000             700
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    4.725
_exptl_absorpt_correction_T_min  0.57677
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.665
_oxdiff_exptl_absorpt_empirical_full_max 2.348
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      150.00(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            EosS2
_diffrn_detector_area_resol_mean 8.1150
_diffrn_reflns_number            9666
_diffrn_reflns_av_unetI/netI     0.0352
_diffrn_reflns_av_R_equivalents  0.0239
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.646
_diffrn_reflns_theta_max         68.249
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5450
_reflns_number_gt                5089
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_solution    
; 
 SHELXT
 Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.
;
_computing_structure_refinement  
;
 SHELXL-2016/6 (Sheldrick, 2016)
 Sheldrick GM (2008) Acta Crystallogr A64:112-122 and 
 C. B. Hübschle, G. M. Sheldrick and B. Dittrich
 ShelXle: a Qt graphical user interface for SHELXL
 J. Appl. Cryst., 44, (2011) 1281-1284.
;
_computing_molecular_graphics    
'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565'

_computing_publication_material  
;
 'WinGX publication routines, Farrugia, 
 L. J., J. Appl. Crystallogr., 1999, 32, 837-838
;
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0330P)²+0.3802P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5450
_refine_ls_number_parameters     380
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0289
_refine_ls_R_factor_gt           0.0268
_refine_ls_wR_factor_ref         0.0699
_refine_ls_wR_factor_gt          0.0679
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.54180(2) 0.72294(2) 0.50588(2) 0.01731(7) Uani 1 1 d . . . . .
Cl1 Cl 0.14270(4) 0.89969(4) 0.65813(4) 0.02978(10) Uani 1 1 d . . . . .
O1 O 0.39071(10) 0.76873(11) 0.58558(10) 0.0207(2) Uani 1 1 d . . . . .
N1 N 0.60025(12) 0.52162(13) 0.57946(11) 0.0175(3) Uani 1 1 d . . . . .
C1 C 0.34782(15) 0.68025(16) 0.65560(13) 0.0178(3) Uani 1 1 d . . . . .
Cl2 Cl 0.17048(4) 0.39298(5) 0.89751(4) 0.03714(12) Uani 1 1 d . . . . .
O2 O 0.50589(11) 0.79511(11) 0.34894(9) 0.0207(2) Uani 1 1 d . . . . .
N2 N 0.64148(12) 0.83168(13) 0.50195(11) 0.0179(3) Uani 1 1 d . . . . .
C2 C 0.22940(15) 0.72550(16) 0.70220(14) 0.0205(3) Uani 1 1 d . . . . .
Cl3 Cl 0.37450(4) 0.89416(4) 0.13695(3) 0.02705(10) Uani 1 1 d . . . . .
C3 C 0.17701(16) 0.63975(18) 0.77674(14) 0.0244(3) Uani 1 1 d . . . . .
H3 H 0.098026 0.675236 0.806543 0.029 Uiso 1 1 calc R U . . .
Cl4 Cl 0.48110(5) 1.33425(4) 0.03835(4) 0.03694(12) Uani 1 1 d . . . . .
C4 C 0.24086(16) 0.50087(17) 0.80789(14) 0.0237(3) Uani 1 1 d . . . . .
C5 C 0.35525(16) 0.44947(16) 0.76610(14) 0.0222(3) Uani 1 1 d . . . . .
H5 H 0.397665 0.353990 0.788094 0.027 Uiso 1 1 calc R U . . .
C6 C 0.41136(15) 0.53623(16) 0.69065(13) 0.0187(3) Uani 1 1 d . . . . .
C7 C 0.53083(15) 0.46775(15) 0.65266(13) 0.0197(3) Uani 1 1 d . . . . .
H7 H 0.563246 0.371277 0.684871 0.024 Uiso 1 1 calc R U . . .
C8 C 0.71670(15) 0.43518(16) 0.55103(13) 0.0186(3) Uani 1 1 d . . . . .
C9 C 0.79712(17) 0.49630(18) 0.48642(15) 0.0272(4) Uani 1 1 d . . . . .
H9 H 0.773426 0.591178 0.463257 0.033 Uiso 1 1 calc R U . . .
C10 C 0.91143(18) 0.4198(2) 0.45565(17) 0.0337(4) Uani 1 1 d . . . . .
H10 H 0.965602 0.462391 0.411753 0.040 Uiso 1 1 calc R U . . .
C11 C 0.94638(17) 0.2820(2) 0.48882(17) 0.0326(4) Uani 1 1 d . . . . .
H11 H 1.024692 0.229261 0.468204 0.039 Uiso 1 1 calc R U . . .
C12 C 0.86599(17) 0.22115(18) 0.55266(16) 0.0290(4) Uani 1 1 d . . . . .
H12 H 0.890042 0.126278 0.575435 0.035 Uiso 1 1 calc R U . . .
C13 C 0.75146(16) 0.29626(17) 0.58367(14) 0.0239(3) Uani 1 1 d . . . . .
H13 H 0.697108 0.253445 0.626803 0.029 Uiso 1 1 calc R U . . .
C14 C 0.50870(14) 0.91207(15) 0.28130(13) 0.0180(3) Uani 1 1 d . . . . .
C15 C 0.45028(15) 0.97604(16) 0.17311(14) 0.0204(3) Uani 1 1 d . . . . .
C16 C 0.44290(16) 1.10168(17) 0.09837(14) 0.0235(3) Uani 1 1 d . . . . .
H16 H 0.401822 1.140691 0.026965 0.028 Uiso 1 1 calc R U . . .
C17 C 0.49705(16) 1.17114(17) 0.12941(14) 0.0249(3) Uani 1 1 d . . . . .
C18 C 0.55840(16) 1.11409(17) 0.23087(14) 0.0238(3) Uani 1 1 d . . . . .
H18 H 0.596606 1.161756 0.249782 0.029 Uiso 1 1 calc R U . . .
C19 C 0.56604(15) 0.98468(16) 0.30858(13) 0.0195(3) Uani 1 1 d . . . . .
C20 C 0.63226(15) 0.93831(16) 0.41240(14) 0.0206(3) Uani 1 1 d . . . . .
H20 H 0.674385 0.991867 0.416153 0.025 Uiso 1 1 calc R U . . .
C21 C 0.71084(14) 0.80389(17) 0.59864(13) 0.0192(3) Uani 1 1 d . . . . .
C22 C 0.73635(15) 0.90285(17) 0.61425(14) 0.0223(3) Uani 1 1 d . . . . .
H22 H 0.709838 0.992710 0.558719 0.027 Uiso 1 1 calc R U . . .
C23 C 0.80066(16) 0.86853(19) 0.71148(15) 0.0260(4) Uani 1 1 d . . . . .
H23 H 0.818496 0.935382 0.722056 0.031 Uiso 1 1 calc R U . . .
C24 C 0.83920(16) 0.7382(2) 0.79331(15) 0.0281(4) Uani 1 1 d . . . . .
H24 H 0.882390 0.716199 0.859880 0.034 Uiso 1 1 calc R U . . .
C25 C 0.81456(18) 0.63971(19) 0.77784(15) 0.0305(4) Uani 1 1 d . . . . .
H25 H 0.841637 0.549874 0.833465 0.037 Uiso 1 1 calc R U . . .
C26 C 0.75030(17) 0.67288(18) 0.68091(15) 0.0257(3) Uani 1 1 d . . . . .
H26 H 0.733076 0.605515 0.670620 0.031 Uiso 1 1 calc R U . . .
C27 C 0.1228(3) 0.1771(4) 0.7791(3) 0.0725(9) Uani 1 1 d . . . . .
H27A H 0.164903 0.080315 0.793617 0.109 Uiso 1 1 calc R U . . .
H27B H 0.186518 0.210078 0.786124 0.109 Uiso 1 1 calc R U . . .
H27C H 0.081790 0.228229 0.704134 0.109 Uiso 1 1 calc R U . . .
C28 C 0.0231(2) 0.1964(2) 0.86082(18) 0.0382(4) Uani 1 1 d . . . . .
C29 C 0.0560(2) 0.1354(2) 0.9728(2) 0.0424(5) Uani 1 1 d . . . . .
H29 H 0.143326 0.081366 0.998281 0.051 Uiso 1 1 calc R U . . .
C30 C -0.0350(3) 0.1514(3) 1.04823(19) 0.0482(5) Uani 1 1 d . . . . .
H30 H -0.009865 0.108829 1.124767 0.058 Uiso 1 1 calc R U . . .
C31 C -0.1616(2) 0.2283(3) 1.0134(2) 0.0522(6) Uani 1 1 d . . . . .
H31 H -0.224500 0.239357 1.065274 0.063 Uiso 1 1 calc R U . . .
C32 C -0.1962(2) 0.2892(3) 0.9026(2) 0.0529(6) Uani 1 1 d . . . . .
H32 H -0.283693 0.342304 0.877535 0.064 Uiso 1 1 calc R U . . .
C33 C -0.1044(3) 0.2737(2) 0.82702(19) 0.0474(5) Uani 1 1 d . . . . .
H33 H -0.129748 0.317177 0.750499 0.057 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 O2 1.9269(11) . ?
Zn1 O1 1.9297(11) . ?
Zn1 N1 1.9907(13) . ?
Zn1 N2 2.0058(13) . ?
Cl1 C2 1.7388(16) . ?
O1 C1 1.3035(19) . ?
N1 C7 1.306(2) . ?
N1 C8 1.438(2) . ?
C1 C2 1.418(2) . ?
C1 C6 1.430(2) . ?
Cl2 C4 1.7426(16) . ?
O2 C14 1.3070(19) . ?
N2 C20 1.302(2) . ?
N2 C21 1.437(2) . ?
C2 C3 1.374(2) . ?
Cl3 C15 1.7447(16) . ?
C3 C4 1.385(2) . ?
C3 H3 0.9500 . ?
Cl4 C17 1.7400(16) . ?
C4 C5 1.367(2) . ?
C5 C6 1.413(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.439(2) . ?
C7 H7 0.9500 . ?
C8 C13 1.393(2) . ?
C8 C9 1.395(2) . ?
C9 C10 1.388(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.380(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.390(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.385(2) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.416(2) . ?
C14 C19 1.429(2) . ?
C15 C16 1.372(2) . ?
C16 C17 1.399(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.362(3) . ?
C18 C19 1.416(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.436(2) . ?
C20 H20 0.9500 . ?
C21 C26 1.391(2) . ?
C21 C22 1.400(2) . ?
C22 C23 1.387(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.384(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.388(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.387(3) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.504(3) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C33 1.377(3) . ?
C28 C29 1.381(3) . ?
C29 C30 1.378(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.371(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.372(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.384(4) . ?
C32 H32 0.9500 . ?
C33 H33 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
O2 Zn1 O1 113.43(5) . . ?
O2 Zn1 N1 113.55(5) . . ?
O1 Zn1 N1 97.91(5) . . ?
O2 Zn1 N2 97.07(5) . . ?
O1 Zn1 N2 109.35(5) . . ?
N1 Zn1 N2 126.19(5) . . ?
C1 O1 Zn1 124.11(10) . . ?
C7 N1 C8 119.76(13) . . ?
C7 N1 Zn1 119.60(11) . . ?
C8 N1 Zn1 120.63(10) . . ?
O1 C1 C2 119.72(14) . . ?
O1 C1 C6 124.87(14) . . ?
C2 C1 C6 115.41(14) . . ?
C14 O2 Zn1 122.62(10) . . ?
C20 N2 C21 119.23(13) . . ?
C20 N2 Zn1 118.71(11) . . ?
C21 N2 Zn1 121.70(10) . . ?
C3 C2 C1 123.76(15) . . ?
C3 C2 Cl1 118.20(13) . . ?
C1 C2 Cl1 117.99(12) . . ?
C2 C3 C4 119.13(15) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
C5 C4 C3 120.55(15) . . ?
C5 C4 Cl2 120.44(13) . . ?
C3 C4 Cl2 118.97(13) . . ?
C4 C5 C6 120.99(15) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C5 C6 C1 120.15(14) . . ?
C5 C6 C7 114.72(14) . . ?
C1 C6 C7 125.10(14) . . ?
N1 C7 C6 128.12(14) . . ?
N1 C7 H7 115.9 . . ?
C6 C7 H7 115.9 . . ?
C13 C8 C9 119.33(15) . . ?
C13 C8 N1 123.56(14) . . ?
C9 C8 N1 117.10(14) . . ?
C10 C9 C8 120.64(16) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C11 C10 C9 120.02(17) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C11 C12 119.41(16) . . ?
C10 C11 H11 120.3 . . ?
C12 C11 H11 120.3 . . ?
C13 C12 C11 121.20(17) . . ?
C13 C12 H12 119.4 . . ?
C11 C12 H12 119.4 . . ?
C12 C13 C8 119.40(16) . . ?
C12 C13 H13 120.3 . . ?
C8 C13 H13 120.3 . . ?
O2 C14 C15 119.78(14) . . ?
O2 C14 C19 124.57(14) . . ?
C15 C14 C19 115.64(14) . . ?
C16 C15 C14 123.88(15) . . ?
C16 C15 Cl3 118.49(13) . . ?
C14 C15 Cl3 117.49(12) . . ?
C15 C16 C17 118.67(16) . . ?
C15 C16 H16 120.7 . . ?
C17 C16 H16 120.7 . . ?
C18 C17 C16 120.73(15) . . ?
C18 C17 Cl4 119.99(14) . . ?
C16 C17 Cl4 119.24(13) . . ?
C17 C18 C19 120.90(16) . . ?
C17 C18 H18 119.6 . . ?
C19 C18 H18 119.6 . . ?
C18 C19 C14 120.12(15) . . ?
C18 C19 C20 114.65(15) . . ?
C14 C19 C20 125.22(14) . . ?
N2 C20 C19 127.77(15) . . ?
N2 C20 H20 116.1 . . ?
C19 C20 H20 116.1 . . ?
C26 C21 C22 119.48(16) . . ?
C26 C21 N2 117.42(15) . . ?
C22 C21 N2 123.07(15) . . ?
C23 C22 C21 119.42(16) . . ?
C23 C22 H22 120.3 . . ?
C21 C22 H22 120.3 . . ?
C24 C23 C22 120.89(16) . . ?
C24 C23 H23 119.6 . . ?
C22 C23 H23 119.6 . . ?
C23 C24 C25 119.81(16) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 H24 120.1 . . ?
C26 C25 C24 119.80(17) . . ?
C26 C25 H25 120.1 . . ?
C24 C25 H25 120.1 . . ?
C25 C26 C21 120.60(16) . . ?
C25 C26 H26 119.7 . . ?
C21 C26 H26 119.7 . . ?
C28 C27 H27A 109.5 . . ?
C28 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C28 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C33 C28 C29 117.6(2) . . ?
C33 C28 C27 121.3(2) . . ?
C29 C28 C27 121.1(2) . . ?
C30 C29 C28 121.4(2) . . ?
C30 C29 H29 119.3 . . ?
C28 C29 H29 119.3 . . ?
C31 C30 C29 120.3(2) . . ?
C31 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
C30 C31 C32 119.1(2) . . ?
C30 C31 H31 120.5 . . ?
C32 C31 H31 120.5 . . ?
C31 C32 C33 120.4(2) . . ?
C31 C32 H32 119.8 . . ?
C33 C32 H32 119.8 . . ?
C28 C33 C32 121.1(2) . . ?
C28 C33 H33 119.4 . . ?
C32 C33 H33 119.4 . . ?

_refine_diff_density_max         0.271
_refine_diff_density_min         -0.314
_refine_diff_density_rms         0.053

####################################################################### 
# 
# 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_[Zn(1)Et]2
_database_code_depnum_ccdc_archive 'CCDC 1972262'
loop_
_audit_author_name
_audit_author_address
'Matthew Jones'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2019-12-16 deposited with the CCDC.	2020-02-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C46 H62 N2 O2 Zn2'
_chemical_formula_weight         805.71

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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   25.1264(8)
_cell_length_b                   18.5514(5)
_cell_length_c                   18.1043(5)
_cell_angle_alpha                90
_cell_angle_beta                 90.301(3)
_cell_angle_gamma                90
_cell_volume                     8438.8(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    27495
_cell_measurement_theta_min      3.4070
_cell_measurement_theta_max      73.2510

_exptl_crystal_description       cube
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_F_000             3424
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.679
_shelx_estimated_absorpt_T_min   0.730
_shelx_estimated_absorpt_T_max   0.850
_exptl_absorpt_correction_T_min  0.84154
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.673
_oxdiff_exptl_absorpt_empirical_full_max 1.319
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      150.00(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            EosS2
_diffrn_detector_area_resol_mean 8.1150
_diffrn_reflns_number            16863
_diffrn_reflns_av_unetI/netI     0.0293
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.411
_diffrn_reflns_theta_max         69.317
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             16863
_reflns_number_gt                14946
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    
; 
 SHELXT 
G.M.Sheldrick,Acta Crystallogr.,Sect. A: Found.Crystallogr., 2008, 64,112-122.
;
_computing_structure_refinement  
;
 SHELXL-2016/6 (Sheldrick, 2016)
 Sheldrick GM (2008) Acta Crystallogr A64:112--122 and 
 C. B. Hübschle, G. M. Sheldrick and B. Dittrich
 ShelXle: a Qt graphical user interface for SHELXL
 J. Appl. Cryst., 44, (2011) 1281-1284.
;
_computing_molecular_graphics    
'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565'

_computing_publication_material  
;
 'WinGX publication routines, Farrugia, 
 L. J., J. Appl. Crystallogr., 1999, 32, 837-838
;
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0708P)²+9.1085P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         16863
_refine_ls_number_parameters     966
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0468
_refine_ls_wR_factor_ref         0.1338
_refine_ls_wR_factor_gt          0.1285
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_restrained_S_all      1.101
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.25547(2) 0.27609(3) 0.64929(3) 0.02011(12) Uani 1 1 d . . . . .
O1 O 0.30705(10) 0.37108(14) 0.63981(16) 0.0178(5) Uani 1 1 d . . . . .
N1 N 0.24091(13) 0.48459(17) 0.57171(18) 0.0213(7) Uani 1 1 d . . . . .
C1 C 0.24733(19) 0.2189(2) 0.7405(2) 0.0269(8) Uani 1 1 d . . . . .
H1A H 0.2258 0.2481 0.7750 0.032 Uiso 1 1 calc R U . . .
H1B H 0.2257 0.1760 0.7276 0.032 Uiso 1 1 calc R U . . .
Zn2 Zn 0.24400(2) 0.43225(3) 0.66910(3) 0.02226(12) Uani 1 1 d . . . . .
O2 O 0.19517(10) 0.34420(15) 0.62666(14) 0.0176(5) Uani 1 1 d . . . . .
N2 N 0.26407(13) 0.24779(17) 0.54243(17) 0.0176(6) Uani 1 1 d . . . . .
C2 C 0.2953(2) 0.1922(3) 0.7833(3) 0.0390(12) Uani 1 1 d . . . . .
H2A H 0.3181 0.1637 0.7506 0.059 Uiso 1 1 calc R U . . .
H2B H 0.2835 0.1622 0.8247 0.059 Uiso 1 1 calc R U . . .
H2C H 0.3155 0.2335 0.8023 0.059 Uiso 1 1 calc R U . . .
Zn3 Zn 0.26620(2) 0.79098(3) 0.64033(3) 0.02049(12) Uani 1 1 d . . . . .
O3 O 0.30708(10) 0.88947(15) 0.60939(15) 0.0191(5) Uani 1 1 d . . . . .
N3 N 0.22769(14) 0.98716(18) 0.5408(2) 0.0227(7) Uani 1 1 d . . . . .
C3 C 0.23334(19) 0.4520(3) 0.7757(2) 0.0351(11) Uani 1 1 d . . . . .
H3A H 0.2433 0.5027 0.7860 0.042 Uiso 1 1 calc R U . . .
H3B H 0.1951 0.4465 0.7873 0.042 Uiso 1 1 calc R U . . .
Zn4 Zn 0.24479(2) 0.94847(3) 0.64299(3) 0.02268(12) Uani 1 1 d . . . . .
O4 O 0.19889(10) 0.84782(15) 0.62723(15) 0.0191(5) Uani 1 1 d . . . . .
N4 N 0.26517(13) 0.75160(17) 0.53674(18) 0.0193(6) Uani 1 1 d . . . . .
C4 C 0.2656(3) 0.4026(3) 0.8268(3) 0.0474(14) Uani 1 1 d . . . . .
H4A H 0.2602 0.3523 0.8120 0.071 Uiso 1 1 calc R U . . .
H4B H 0.2538 0.4091 0.8779 0.071 Uiso 1 1 calc R U . . .
H4C H 0.3035 0.4147 0.8232 0.071 Uiso 1 1 calc R U . . .
C5 C 0.28729(18) 0.7462(3) 0.7348(2) 0.0301(10) Uani 1 1 d . . . . .
H5A H 0.3145 0.7090 0.7248 0.036 Uiso 1 1 calc R U . . .
H5B H 0.3041 0.7835 0.7663 0.036 Uiso 1 1 calc R U . . .
C6 C 0.2427(2) 0.7120(3) 0.7776(3) 0.0415(12) Uani 1 1 d . . . . .
H6A H 0.2192 0.7496 0.7969 0.062 Uiso 1 1 calc R U . . .
H6B H 0.2576 0.6841 0.8188 0.062 Uiso 1 1 calc R U . . .
H6C H 0.2224 0.6799 0.7450 0.062 Uiso 1 1 calc R U . . .
C7 C 0.2485(2) 0.9887(3) 0.7434(3) 0.0411(12) Uani 1 1 d . . . . .
H7A H 0.2811 1.0183 0.7476 0.049 Uiso 1 1 calc R U . . .
H7B H 0.2177 1.0213 0.7503 0.049 Uiso 1 1 calc R U . . .
C8 C 0.2486(5) 0.9354(5) 0.8042(4) 0.109(4) Uani 1 1 d . . . . .
H8A H 0.2169 0.9050 0.8004 0.164 Uiso 1 1 calc R U . . .
H8B H 0.2486 0.9608 0.8518 0.164 Uiso 1 1 calc R U . . .
H8C H 0.2806 0.9053 0.8008 0.164 Uiso 1 1 calc R U . . .
C9 C 0.33914(16) 0.3851(2) 0.5828(2) 0.0177(7) Uani 1 1 d . . . . .
C10 C 0.31956(16) 0.4247(2) 0.5207(2) 0.0201(8) Uani 1 1 d . . . . .
C11 C 0.35145(15) 0.4309(2) 0.4565(2) 0.0193(8) Uani 1 1 d . . . . .
H11 H 0.3374 0.4549 0.4144 0.023 Uiso 1 1 calc R U . . .
C12 C 0.40202(16) 0.4031(2) 0.4535(2) 0.0217(8) Uani 1 1 d . . . . .
C13 C 0.42170(16) 0.3708(2) 0.5183(2) 0.0206(8) Uani 1 1 d . . . . .
H13 H 0.4574 0.3539 0.5180 0.025 Uiso 1 1 calc R U . . .
C14 C 0.39283(15) 0.3617(2) 0.5830(2) 0.0183(8) Uani 1 1 d . . . . .
C15 C 0.43690(17) 0.4068(3) 0.3849(2) 0.0264(9) Uani 1 1 d . . . . .
C16 C 0.41039(19) 0.4492(3) 0.3219(3) 0.0347(11) Uani 1 1 d . . . . .
H16A H 0.3765 0.4264 0.3086 0.052 Uiso 1 1 calc R U . . .
H16B H 0.4338 0.4494 0.2788 0.052 Uiso 1 1 calc R U . . .
H16C H 0.4039 0.4989 0.3379 0.052 Uiso 1 1 calc R U . . .
C17 C 0.49054(19) 0.4432(3) 0.4034(3) 0.0359(11) Uani 1 1 d . . . . .
H17A H 0.4840 0.4917 0.4230 0.054 Uiso 1 1 calc R U . . .
H17B H 0.5120 0.4468 0.3585 0.054 Uiso 1 1 calc R U . . .
H17C H 0.5096 0.4145 0.4404 0.054 Uiso 1 1 calc R U . . .
C18 C 0.4472(2) 0.3297(3) 0.3581(3) 0.0355(10) Uani 1 1 d . . . . .
H18A H 0.4621 0.3011 0.3987 0.053 Uiso 1 1 calc R U . . .
H18B H 0.4724 0.3307 0.3170 0.053 Uiso 1 1 calc R U . . .
H18C H 0.4136 0.3080 0.3416 0.053 Uiso 1 1 calc R U . . .
C19 C 0.41980(15) 0.3269(2) 0.6510(2) 0.0215(8) Uani 1 1 d . . . . .
C20 C 0.48091(16) 0.3241(3) 0.6437(3) 0.0327(10) Uani 1 1 d . . . . .
H20A H 0.4945 0.3727 0.6344 0.049 Uiso 1 1 calc R U . . .
H20B H 0.4905 0.2924 0.6025 0.049 Uiso 1 1 calc R U . . .
H20C H 0.4965 0.3054 0.6895 0.049 Uiso 1 1 calc R U . . .
C21 C 0.4091(2) 0.3700(3) 0.7210(3) 0.0447(14) Uani 1 1 d . . . . .
H21A H 0.4292 0.3490 0.7623 0.067 Uiso 1 1 calc R U . . .
H21B H 0.3710 0.3686 0.7320 0.067 Uiso 1 1 calc R U . . .
H21C H 0.4203 0.4201 0.7136 0.067 Uiso 1 1 calc R U . . .
C22 C 0.4002(2) 0.2496(3) 0.6591(3) 0.0378(11) Uani 1 1 d . . . . .
H22A H 0.4179 0.2270 0.7015 0.057 Uiso 1 1 calc R U . . .
H22B H 0.4084 0.2225 0.6142 0.057 Uiso 1 1 calc R U . . .
H22C H 0.3616 0.2497 0.6669 0.057 Uiso 1 1 calc R U . . .
C23 C 0.27237(17) 0.4679(2) 0.5183(2) 0.0222(8) Uani 1 1 d . . . . .
H23 H 0.2630 0.4868 0.4712 0.027 Uiso 1 1 calc R U . . .
C24 C 0.20007(17) 0.5372(2) 0.5576(3) 0.0259(9) Uani 1 1 d . . . . .
C25 C 0.19189(19) 0.5901(3) 0.6108(3) 0.0317(10) Uani 1 1 d . . . . .
H25 H 0.2123 0.5902 0.6551 0.038 Uiso 1 1 calc R U . . .
C26 C 0.1536(2) 0.6428(3) 0.5987(3) 0.0383(12) Uani 1 1 d . . . . .
H26 H 0.1481 0.6791 0.6348 0.046 Uiso 1 1 calc R U . . .
C27 C 0.1233(2) 0.6429(3) 0.5343(4) 0.0426(13) Uani 1 1 d . . . . .
H27 H 0.0978 0.6798 0.5259 0.051 Uiso 1 1 calc R U . . .
C28 C 0.1305(2) 0.5889(3) 0.4825(4) 0.0435(13) Uani 1 1 d . . . . .
H28 H 0.1090 0.5880 0.4392 0.052 Uiso 1 1 calc R U . . .
C29 C 0.16925(19) 0.5356(3) 0.4935(3) 0.0329(10) Uani 1 1 d . . . . .
H29 H 0.1744 0.4988 0.4577 0.040 Uiso 1 1 calc R U . . .
C30 C 0.16588(15) 0.3440(2) 0.5650(2) 0.0162(7) Uani 1 1 d . . . . .
C31 C 0.11220(15) 0.3678(2) 0.5640(2) 0.0162(7) Uani 1 1 d . . . . .
C32 C 0.08565(16) 0.3732(2) 0.4971(2) 0.0191(8) Uani 1 1 d . . . . .
H32 H 0.0498 0.3895 0.4978 0.023 Uiso 1 1 calc R U . . .
C33 C 0.10803(16) 0.3560(2) 0.4280(2) 0.0200(8) Uani 1 1 d . . . . .
C34 C 0.15876(16) 0.3275(2) 0.4302(2) 0.0200(8) Uani 1 1 d . . . . .
H34 H 0.1749 0.3133 0.3852 0.024 Uiso 1 1 calc R U . . .
C35 C 0.18765(15) 0.3187(2) 0.4969(2) 0.0175(8) Uani 1 1 d . . . . .
C36 C 0.07454(17) 0.3637(2) 0.3569(2) 0.0256(8) Uani 1 1 d . . . . .
C37 C 0.1084(2) 0.3595(3) 0.2883(3) 0.0344(11) Uani 1 1 d . . . . .
H37A H 0.1351 0.3981 0.2894 0.052 Uiso 1 1 calc R U . . .
H37B H 0.0858 0.3651 0.2444 0.052 Uiso 1 1 calc R U . . .
H37C H 0.1264 0.3127 0.2865 0.052 Uiso 1 1 calc R U . . .
C38 C 0.0344(2) 0.3014(3) 0.3552(3) 0.0468(13) Uani 1 1 d . . . . .
H38A H 0.0129 0.3044 0.3100 0.070 Uiso 1 1 calc R U . . .
H38B H 0.0110 0.3047 0.3983 0.070 Uiso 1 1 calc R U . . .
H38C H 0.0535 0.2554 0.3563 0.070 Uiso 1 1 calc R U . . .
C39 C 0.0449(2) 0.4357(3) 0.3563(3) 0.0476(14) Uani 1 1 d . . . . .
H39A H 0.0706 0.4753 0.3594 0.071 Uiso 1 1 calc R U . . .
H39B H 0.0209 0.4378 0.3988 0.071 Uiso 1 1 calc R U . . .
H39C H 0.0241 0.4400 0.3106 0.071 Uiso 1 1 calc R U . . .
C40 C 0.08240(15) 0.3857(2) 0.6362(2) 0.0207(8) Uani 1 1 d . . . . .
C41 C 0.02199(16) 0.3932(2) 0.6215(2) 0.0263(9) Uani 1 1 d . . . . .
H41A H 0.0088 0.3497 0.5967 0.039 Uiso 1 1 calc R U . . .
H41B H 0.0154 0.4353 0.5900 0.039 Uiso 1 1 calc R U . . .
H41C H 0.0034 0.3993 0.6685 0.039 Uiso 1 1 calc R U . . .
C42 C 0.10180(19) 0.4576(2) 0.6682(3) 0.0308(10) Uani 1 1 d . . . . .
H42A H 0.0814 0.4690 0.7127 0.046 Uiso 1 1 calc R U . . .
H42B H 0.0967 0.4958 0.6314 0.046 Uiso 1 1 calc R U . . .
H42C H 0.1397 0.4538 0.6809 0.046 Uiso 1 1 calc R U . . .
C43 C 0.08998(19) 0.3253(3) 0.6934(2) 0.0304(10) Uani 1 1 d . . . . .
H43A H 0.1277 0.3220 0.7072 0.046 Uiso 1 1 calc R U . . .
H43B H 0.0783 0.2794 0.6721 0.046 Uiso 1 1 calc R U . . .
H43C H 0.0688 0.3361 0.7374 0.046 Uiso 1 1 calc R U . . .
C44 C 0.23466(15) 0.2750(2) 0.4904(2) 0.0192(8) Uani 1 1 d . . . . .
H44 H 0.2457 0.2648 0.4414 0.023 Uiso 1 1 calc R U . . .
C45 C 0.30526(15) 0.1982(2) 0.5249(2) 0.0192(8) Uani 1 1 d . . . . .
C46 C 0.33937(17) 0.2106(3) 0.4656(2) 0.0265(9) Uani 1 1 d . . . . .
H46 H 0.3358 0.2528 0.4361 0.032 Uiso 1 1 calc R U . . .
C47 C 0.37860(19) 0.1599(3) 0.4506(3) 0.0361(11) Uani 1 1 d . . . . .
H47 H 0.4017 0.1673 0.4099 0.043 Uiso 1 1 calc R U . . .
C48 C 0.38476(19) 0.0992(3) 0.4935(3) 0.0366(12) Uani 1 1 d . . . . .
H48 H 0.4114 0.0648 0.4818 0.044 Uiso 1 1 calc R U . . .
C49 C 0.35212(19) 0.0885(2) 0.5535(3) 0.0332(11) Uani 1 1 d . . . . .
H49 H 0.3568 0.0473 0.5841 0.040 Uiso 1 1 calc R U . . .
C50 C 0.31235(17) 0.1381(2) 0.5692(3) 0.0268(9) Uani 1 1 d . . . . .
H50 H 0.2899 0.1307 0.6105 0.032 Uiso 1 1 calc R U . . .
C51 C 0.33183(16) 0.8987(2) 0.5449(2) 0.0195(8) Uani 1 1 d . . . . .
C52 C 0.30423(15) 0.9275(2) 0.4828(2) 0.0189(8) Uani 1 1 d . . . . .
C53 C 0.32927(16) 0.9298(2) 0.4123(2) 0.0208(8) Uani 1 1 d . . . . .
H53 H 0.3097 0.9468 0.3707 0.025 Uiso 1 1 calc R U . . .
C54 C 0.38068(16) 0.9080(2) 0.4034(2) 0.0206(8) Uani 1 1 d . . . . .
C55 C 0.40853(16) 0.8861(2) 0.4676(2) 0.0223(8) Uani 1 1 d . . . . .
H55 H 0.4449 0.8731 0.4623 0.027 Uiso 1 1 calc R U . . .
C56 C 0.38665(15) 0.8820(2) 0.5385(2) 0.0177(8) Uani 1 1 d . . . . .
C57 C 0.40936(17) 0.9113(2) 0.3295(2) 0.0263(9) Uani 1 1 d . . . . .
C58 C 0.3720(2) 0.9360(3) 0.2667(3) 0.0352(11) Uani 1 1 d . . . . .
H58A H 0.3416 0.9030 0.2632 0.053 Uiso 1 1 calc R U . . .
H58B H 0.3915 0.9357 0.2199 0.053 Uiso 1 1 calc R U . . .
H58C H 0.3593 0.9849 0.2769 0.053 Uiso 1 1 calc R U . . .
C59 C 0.4562(2) 0.9642(3) 0.3351(3) 0.0384(12) Uani 1 1 d . . . . .
H59A H 0.4430 1.0117 0.3501 0.058 Uiso 1 1 calc R U . . .
H59B H 0.4736 0.9680 0.2870 0.058 Uiso 1 1 calc R U . . .
H59C H 0.4818 0.9466 0.3719 0.058 Uiso 1 1 calc R U . . .
C60 C 0.4304(2) 0.8362(3) 0.3103(3) 0.0415(12) Uani 1 1 d . . . . .
H60A H 0.4547 0.8198 0.3493 0.062 Uiso 1 1 calc R U . . .
H60B H 0.4495 0.8382 0.2633 0.062 Uiso 1 1 calc R U . . .
H60C H 0.4005 0.8025 0.3061 0.062 Uiso 1 1 calc R U . . .
C61 C 0.42184(16) 0.8613(2) 0.6044(2) 0.0243(9) Uani 1 1 d . . . . .
C62 C 0.41607(19) 0.9167(3) 0.6670(3) 0.0364(11) Uani 1 1 d . . . . .
H62A H 0.4291 0.9637 0.6502 0.055 Uiso 1 1 calc R U . . .
H62B H 0.4369 0.9009 0.7100 0.055 Uiso 1 1 calc R U . . .
H62C H 0.3785 0.9208 0.6807 0.055 Uiso 1 1 calc R U . . .
C63 C 0.40754(18) 0.7858(3) 0.6320(3) 0.0377(11) Uani 1 1 d . . . . .
H63A H 0.3702 0.7850 0.6474 0.056 Uiso 1 1 calc R U . . .
H63B H 0.4304 0.7733 0.6742 0.056 Uiso 1 1 calc R U . . .
H63C H 0.4129 0.7507 0.5922 0.056 Uiso 1 1 calc R U . . .
C64 C 0.48118(17) 0.8596(3) 0.5845(3) 0.0338(10) Uani 1 1 d . . . . .
H64A H 0.4877 0.8206 0.5492 0.051 Uiso 1 1 calc R U . . .
H64B H 0.5024 0.8514 0.6293 0.051 Uiso 1 1 calc R U . . .
H64C H 0.4913 0.9057 0.5623 0.051 Uiso 1 1 calc R U . . .
C65 C 0.25475(17) 0.9673(2) 0.4847(2) 0.0235(8) Uani 1 1 d . . . . .
H65 H 0.2404 0.9805 0.4380 0.028 Uiso 1 1 calc R U . . .
C66 C 0.18565(17) 1.0386(2) 0.5293(3) 0.0271(9) Uani 1 1 d . . . . .
C67 C 0.17709(19) 1.0898(3) 0.5837(3) 0.0328(10) Uani 1 1 d . . . . .
H67 H 0.1968 1.0877 0.6285 0.039 Uiso 1 1 calc R U . . .
C68 C 0.1398(2) 1.1444(3) 0.5730(3) 0.0410(13) Uani 1 1 d . . . . .
H68 H 0.1344 1.1793 0.6107 0.049 Uiso 1 1 calc R U . . .
C69 C 0.1108(2) 1.1483(3) 0.5085(4) 0.0481(15) Uani 1 1 d . . . . .
H69 H 0.0863 1.1865 0.5010 0.058 Uiso 1 1 calc R U . . .
C70 C 0.1176(2) 1.0958(3) 0.4542(4) 0.0508(15) Uani 1 1 d . . . . .
H70 H 0.0970 1.0976 0.4100 0.061 Uiso 1 1 calc R U . . .
C71 C 0.1547(2) 1.0409(3) 0.4648(3) 0.0376(11) Uani 1 1 d . . . . .
H71 H 0.1590 1.0048 0.4281 0.045 Uiso 1 1 calc R U . . .
C72 C 0.16529(15) 0.8428(2) 0.5696(2) 0.0161(7) Uani 1 1 d . . . . .
C73 C 0.11187(15) 0.8650(2) 0.5750(2) 0.0175(8) Uani 1 1 d . . . . .
C74 C 0.08156(16) 0.8711(2) 0.5104(2) 0.0203(8) Uani 1 1 d . . . . .
H74 H 0.0461 0.8884 0.5148 0.024 Uiso 1 1 calc R U . . .
C75 C 0.09970(16) 0.8534(2) 0.4396(2) 0.0224(8) Uani 1 1 d . . . . .
C76 C 0.14952(16) 0.8229(2) 0.4371(2) 0.0209(8) Uani 1 1 d . . . . .
H76 H 0.1625 0.8065 0.3909 0.025 Uiso 1 1 calc R U . . .
C77 C 0.18253(15) 0.8148(2) 0.5004(2) 0.0176(7) Uani 1 1 d . . . . .
C78 C 0.06426(18) 0.8627(3) 0.3712(2) 0.0281(9) Uani 1 1 d . . . . .
C79 C 0.0972(2) 0.8658(3) 0.3002(3) 0.0393(12) Uani 1 1 d . . . . .
H79A H 0.1235 0.9047 0.3041 0.059 Uiso 1 1 calc R U . . .
H79B H 0.0735 0.8750 0.2580 0.059 Uiso 1 1 calc R U . . .
H79C H 0.1155 0.8197 0.2931 0.059 Uiso 1 1 calc R U . . .
C80 C 0.0272(2) 0.7974(3) 0.3658(3) 0.0488(14) Uani 1 1 d . . . . .
H80A H 0.0485 0.7535 0.3602 0.073 Uiso 1 1 calc R U . . .
H80B H 0.0035 0.8029 0.3230 0.073 Uiso 1 1 calc R U . . .
H80C H 0.0059 0.7940 0.4109 0.073 Uiso 1 1 calc R U . . .
C81 C 0.0316(3) 0.9315(4) 0.3754(4) 0.0587(18) Uani 1 1 d . . . . .
H81A H 0.0077 0.9290 0.4179 0.088 Uiso 1 1 calc R U . . .
H81B H 0.0106 0.9370 0.3300 0.088 Uiso 1 1 calc R U . . .
H81C H 0.0555 0.9729 0.3810 0.088 Uiso 1 1 calc R U . . .
C82 C 0.08618(15) 0.8819(2) 0.6500(2) 0.0215(8) Uani 1 1 d . . . . .
C83 C 0.02544(16) 0.8895(2) 0.6430(3) 0.0296(9) Uani 1 1 d . . . . .
H83A H 0.0102 0.8984 0.6919 0.044 Uiso 1 1 calc R U . . .
H83B H 0.0105 0.8450 0.6225 0.044 Uiso 1 1 calc R U . . .
H83C H 0.0170 0.9299 0.6102 0.044 Uiso 1 1 calc R U . . .
C84 C 0.1080(2) 0.9526(3) 0.6824(3) 0.0365(11) Uani 1 1 d . . . . .
H84A H 0.1460 0.9469 0.6937 0.055 Uiso 1 1 calc R U . . .
H84B H 0.0888 0.9644 0.7277 0.055 Uiso 1 1 calc R U . . .
H84C H 0.1033 0.9915 0.6464 0.055 Uiso 1 1 calc R U . . .
C85 C 0.0967(2) 0.8198(3) 0.7042(3) 0.0368(12) Uani 1 1 d . . . . .
H85A H 0.1351 0.8125 0.7096 0.055 Uiso 1 1 calc R U . . .
H85B H 0.0802 0.7756 0.6853 0.055 Uiso 1 1 calc R U . . .
H85C H 0.0814 0.8317 0.7524 0.055 Uiso 1 1 calc R U . . .
C86 C 0.22966(16) 0.7729(2) 0.4883(2) 0.0207(8) Uani 1 1 d . . . . .
H86 H 0.2359 0.7588 0.4387 0.025 Uiso 1 1 calc R U . . .
C87 C 0.30739(15) 0.7059(2) 0.5118(2) 0.0194(8) Uani 1 1 d . . . . .
C88 C 0.33314(17) 0.7196(2) 0.4459(3) 0.0260(9) Uani 1 1 d . . . . .
H88 H 0.3228 0.7593 0.4160 0.031 Uiso 1 1 calc R U . . .
C89 C 0.37431(19) 0.6747(3) 0.4242(3) 0.0344(11) Uani 1 1 d . . . . .
H89 H 0.3921 0.6835 0.3790 0.041 Uiso 1 1 calc R U . . .
C90 C 0.38969(18) 0.6167(3) 0.4684(3) 0.0346(11) Uani 1 1 d . . . . .
H90 H 0.4176 0.5857 0.4530 0.042 Uiso 1 1 calc R U . . .
C91 C 0.36444(18) 0.6044(2) 0.5344(3) 0.0316(10) Uani 1 1 d . . . . .
H91 H 0.3754 0.5657 0.5652 0.038 Uiso 1 1 calc R U . . .
C92 C 0.32280(17) 0.6489(2) 0.5557(3) 0.0255(9) Uani 1 1 d . . . . .
H92 H 0.3049 0.6400 0.6009 0.031 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 C1 1.975(4) . ?
Zn1 O2 2.013(3) . ?
Zn1 N2 2.017(3) . ?
Zn1 O1 2.195(3) . ?
O1 C9 1.338(5) . ?
O1 Zn2 2.022(3) . ?
N1 C23 1.290(5) . ?
N1 C24 1.438(5) . ?
N1 Zn2 2.014(3) . ?
C1 C2 1.513(6) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
Zn2 C3 1.984(4) . ?
Zn2 O2 2.180(3) . ?
O2 C30 1.334(5) . ?
N2 C44 1.297(5) . ?
N2 C45 1.422(5) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
Zn3 C5 1.972(4) . ?
Zn3 O4 2.006(3) . ?
Zn3 N4 2.013(3) . ?
Zn3 O3 2.171(3) . ?
O3 C51 1.338(5) . ?
O3 Zn4 2.007(3) . ?
N3 C65 1.279(5) . ?
N3 C66 1.438(5) . ?
N3 Zn4 2.028(4) . ?
C3 C4 1.532(7) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
Zn4 C7 1.967(4) . ?
Zn4 O4 2.212(3) . ?
O4 C72 1.341(5) . ?
N4 C86 1.309(5) . ?
N4 C87 1.433(5) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.505(6) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.479(9) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C14 1.417(5) . ?
C9 C10 1.429(6) . ?
C10 C11 1.420(5) . ?
C10 C23 1.432(6) . ?
C11 C12 1.373(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.405(6) . ?
C12 C15 1.526(5) . ?
C13 C14 1.391(5) . ?
C13 H13 0.9500 . ?
C14 C19 1.544(5) . ?
C15 C18 1.532(6) . ?
C15 C16 1.535(6) . ?
C15 C17 1.543(6) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C22 1.523(6) . ?
C19 C21 1.523(6) . ?
C19 C20 1.543(5) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23 0.9500 . ?
C24 C25 1.391(7) . ?
C24 C29 1.392(7) . ?
C25 C26 1.387(7) . ?
C25 H25 0.9500 . ?
C26 C27 1.388(8) . ?
C26 H26 0.9500 . ?
C27 C28 1.385(9) . ?
C27 H27 0.9500 . ?
C28 C29 1.401(7) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 C31 1.419(5) . ?
C30 C35 1.431(5) . ?
C31 C32 1.383(6) . ?
C31 C40 1.545(5) . ?
C32 C33 1.412(6) . ?
C32 H32 0.9500 . ?
C33 C34 1.380(6) . ?
C33 C36 1.541(6) . ?
C34 C35 1.414(5) . ?
C34 H34 0.9500 . ?
C35 C44 1.437(5) . ?
C36 C37 1.511(6) . ?
C36 C39 1.529(6) . ?
C36 C38 1.535(6) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C42 1.532(6) . ?
C40 C43 1.537(6) . ?
C40 C41 1.546(5) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44 0.9500 . ?
C45 C50 1.383(6) . ?
C45 C46 1.398(6) . ?
C46 C47 1.391(6) . ?
C46 H46 0.9500 . ?
C47 C48 1.375(8) . ?
C47 H47 0.9500 . ?
C48 C49 1.380(7) . ?
C48 H48 0.9500 . ?
C49 C50 1.389(6) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C51 C56 1.417(6) . ?
C51 C52 1.421(6) . ?
C52 C53 1.427(5) . ?
C52 C65 1.447(6) . ?
C53 C54 1.364(6) . ?
C53 H53 0.9500 . ?
C54 C55 1.414(6) . ?
C54 C57 1.523(5) . ?
C55 C56 1.401(6) . ?
C55 H55 0.9500 . ?
C56 C61 1.530(6) . ?
C57 C60 1.532(7) . ?
C57 C59 1.534(6) . ?
C57 C58 1.540(7) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C63 1.531(6) . ?
C61 C64 1.536(6) . ?
C61 C62 1.538(6) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65 0.9500 . ?
C66 C67 1.386(7) . ?
C66 C71 1.400(7) . ?
C67 C68 1.392(7) . ?
C67 H67 0.9500 . ?
C68 C69 1.375(9) . ?
C68 H68 0.9500 . ?
C69 C70 1.395(9) . ?
C69 H69 0.9500 . ?
C70 C71 1.394(7) . ?
C70 H70 0.9500 . ?
C71 H71 0.9500 . ?
C72 C73 1.408(5) . ?
C72 C77 1.426(5) . ?
C73 C74 1.397(6) . ?
C73 C82 1.539(5) . ?
C74 C75 1.402(6) . ?
C74 H74 0.9500 . ?
C75 C76 1.375(6) . ?
C75 C78 1.531(5) . ?
C76 C77 1.419(5) . ?
C76 H76 0.9500 . ?
C77 C86 1.434(6) . ?
C78 C81 1.519(7) . ?
C78 C80 1.531(7) . ?
C78 C79 1.533(7) . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 C85 1.535(6) . ?
C82 C84 1.536(6) . ?
C82 C83 1.537(5) . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 H86 0.9500 . ?
C87 C92 1.378(6) . ?
C87 C88 1.383(6) . ?
C88 C89 1.387(6) . ?
C88 H88 0.9500 . ?
C89 C90 1.395(7) . ?
C89 H89 0.9500 . ?
C90 C91 1.374(7) . ?
C90 H90 0.9500 . ?
C91 C92 1.389(6) . ?
C91 H91 0.9500 . ?
C92 H92 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
C1 Zn1 O2 115.23(15) . . ?
C1 Zn1 N2 132.40(16) . . ?
O2 Zn1 N2 93.01(12) . . ?
C1 Zn1 O1 124.10(15) . . ?
O2 Zn1 O1 85.66(10) . . ?
N2 Zn1 O1 93.88(12) . . ?
C9 O1 Zn2 124.7(2) . . ?
C9 O1 Zn1 125.1(2) . . ?
Zn2 O1 Zn1 88.07(10) . . ?
C23 N1 C24 118.0(3) . . ?
C23 N1 Zn2 121.3(3) . . ?
C24 N1 Zn2 120.4(3) . . ?
C2 C1 Zn1 121.2(3) . . ?
C2 C1 H1A 107.0 . . ?
Zn1 C1 H1A 107.0 . . ?
C2 C1 H1B 107.0 . . ?
Zn1 C1 H1B 107.0 . . ?
H1A C1 H1B 106.8 . . ?
C3 Zn2 N1 139.25(18) . . ?
C3 Zn2 O1 117.96(16) . . ?
N1 Zn2 O1 93.88(12) . . ?
C3 Zn2 O2 113.75(17) . . ?
N1 Zn2 O2 91.93(12) . . ?
O1 Zn2 O2 85.83(11) . . ?
C30 O2 Zn1 125.5(2) . . ?
C30 O2 Zn2 127.1(2) . . ?
Zn1 O2 Zn2 88.68(10) . . ?
C44 N2 C45 120.2(3) . . ?
C44 N2 Zn1 122.1(3) . . ?
C45 N2 Zn1 117.6(3) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C5 Zn3 O4 123.12(16) . . ?
C5 Zn3 N4 131.13(18) . . ?
O4 Zn3 N4 94.24(12) . . ?
C5 Zn3 O3 116.93(17) . . ?
O4 Zn3 O3 85.81(11) . . ?
N4 Zn3 O3 93.95(12) . . ?
C51 O3 Zn4 124.2(2) . . ?
C51 O3 Zn3 123.8(2) . . ?
Zn4 O3 Zn3 90.57(10) . . ?
C65 N3 C66 118.0(4) . . ?
C65 N3 Zn4 120.7(3) . . ?
C66 N3 Zn4 121.3(3) . . ?
C4 C3 Zn2 113.7(3) . . ?
C4 C3 H3A 108.8 . . ?
Zn2 C3 H3A 108.8 . . ?
C4 C3 H3B 108.8 . . ?
Zn2 C3 H3B 108.8 . . ?
H3A C3 H3B 107.7 . . ?
C7 Zn4 O3 117.01(18) . . ?
C7 Zn4 N3 135.85(19) . . ?
O3 Zn4 N3 94.50(13) . . ?
C7 Zn4 O4 117.46(19) . . ?
O3 Zn4 O4 84.69(10) . . ?
N3 Zn4 O4 94.20(12) . . ?
C72 O4 Zn3 125.6(2) . . ?
C72 O4 Zn4 118.9(2) . . ?
Zn3 O4 Zn4 89.42(11) . . ?
C86 N4 C87 118.1(3) . . ?
C86 N4 Zn3 121.3(3) . . ?
C87 N4 Zn3 120.2(3) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 Zn3 115.3(3) . . ?
C6 C5 H5A 108.5 . . ?
Zn3 C5 H5A 108.5 . . ?
C6 C5 H5B 108.5 . . ?
Zn3 C5 H5B 108.5 . . ?
H5A C5 H5B 107.5 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 Zn4 115.8(4) . . ?
C8 C7 H7A 108.3 . . ?
Zn4 C7 H7A 108.3 . . ?
C8 C7 H7B 108.3 . . ?
Zn4 C7 H7B 108.3 . . ?
H7A C7 H7B 107.4 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O1 C9 C14 121.1(4) . . ?
O1 C9 C10 120.0(3) . . ?
C14 C9 C10 118.9(4) . . ?
C11 C10 C9 119.5(4) . . ?
C11 C10 C23 113.6(4) . . ?
C9 C10 C23 126.4(4) . . ?
C12 C11 C10 121.9(4) . . ?
C12 C11 H11 119.1 . . ?
C10 C11 H11 119.1 . . ?
C11 C12 C13 116.7(4) . . ?
C11 C12 C15 123.4(4) . . ?
C13 C12 C15 119.9(4) . . ?
C14 C13 C12 124.9(4) . . ?
C14 C13 H13 117.6 . . ?
C12 C13 H13 117.6 . . ?
C13 C14 C9 117.5(4) . . ?
C13 C14 C19 119.6(3) . . ?
C9 C14 C19 122.9(3) . . ?
C12 C15 C18 108.3(4) . . ?
C12 C15 C16 112.3(4) . . ?
C18 C15 C16 108.5(4) . . ?
C12 C15 C17 110.3(4) . . ?
C18 C15 C17 109.2(4) . . ?
C16 C15 C17 108.1(4) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C22 C19 C21 110.8(4) . . ?
C22 C19 C20 107.5(4) . . ?
C21 C19 C20 105.6(4) . . ?
C22 C19 C14 109.2(3) . . ?
C21 C19 C14 111.4(4) . . ?
C20 C19 C14 112.2(3) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N1 C23 C10 128.5(4) . . ?
N1 C23 H23 115.8 . . ?
C10 C23 H23 115.8 . . ?
C25 C24 C29 120.6(4) . . ?
C25 C24 N1 117.6(4) . . ?
C29 C24 N1 121.8(4) . . ?
C26 C25 C24 119.5(5) . . ?
C26 C25 H25 120.3 . . ?
C24 C25 H25 120.3 . . ?
C25 C26 C27 120.7(5) . . ?
C25 C26 H26 119.6 . . ?
C27 C26 H26 119.6 . . ?
C28 C27 C26 119.6(5) . . ?
C28 C27 H27 120.2 . . ?
C26 C27 H27 120.2 . . ?
C27 C28 C29 120.5(6) . . ?
C27 C28 H28 119.8 . . ?
C29 C28 H28 119.8 . . ?
C24 C29 C28 119.1(5) . . ?
C24 C29 H29 120.4 . . ?
C28 C29 H29 120.4 . . ?
O2 C30 C31 121.9(3) . . ?
O2 C30 C35 120.7(3) . . ?
C31 C30 C35 117.4(3) . . ?
C32 C31 C30 119.1(3) . . ?
C32 C31 C40 119.4(3) . . ?
C30 C31 C40 121.4(3) . . ?
C31 C32 C33 124.6(4) . . ?
C31 C32 H32 117.7 . . ?
C33 C32 H32 117.7 . . ?
C34 C33 C32 115.6(4) . . ?
C34 C33 C36 124.1(4) . . ?
C32 C33 C36 120.1(3) . . ?
C33 C34 C35 122.6(4) . . ?
C33 C34 H34 118.7 . . ?
C35 C34 H34 118.7 . . ?
C34 C35 C30 120.0(3) . . ?
C34 C35 C44 114.5(3) . . ?
C30 C35 C44 125.0(4) . . ?
C37 C36 C39 108.5(4) . . ?
C37 C36 C38 108.6(4) . . ?
C39 C36 C38 109.7(4) . . ?
C37 C36 C33 112.0(3) . . ?
C39 C36 C33 110.5(4) . . ?
C38 C36 C33 107.6(4) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C42 C40 C43 110.0(4) . . ?
C42 C40 C31 110.6(3) . . ?
C43 C40 C31 110.8(3) . . ?
C42 C40 C41 107.3(3) . . ?
C43 C40 C41 107.4(3) . . ?
C31 C40 C41 110.7(3) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N2 C44 C35 128.7(3) . . ?
N2 C44 H44 115.6 . . ?
C35 C44 H44 115.6 . . ?
C50 C45 C46 120.0(4) . . ?
C50 C45 N2 119.0(4) . . ?
C46 C45 N2 121.0(4) . . ?
C47 C46 C45 118.4(4) . . ?
C47 C46 H46 120.8 . . ?
C45 C46 H46 120.8 . . ?
C48 C47 C46 121.5(5) . . ?
C48 C47 H47 119.3 . . ?
C46 C47 H47 119.3 . . ?
C47 C48 C49 119.8(4) . . ?
C47 C48 H48 120.1 . . ?
C49 C48 H48 120.1 . . ?
C48 C49 C50 119.7(5) . . ?
C48 C49 H49 120.1 . . ?
C50 C49 H49 120.1 . . ?
C45 C50 C49 120.5(4) . . ?
C45 C50 H50 119.8 . . ?
C49 C50 H50 119.8 . . ?
O3 C51 C56 120.0(4) . . ?
O3 C51 C52 120.8(4) . . ?
C56 C51 C52 119.2(4) . . ?
C51 C52 C53 120.2(4) . . ?
C51 C52 C65 126.0(4) . . ?
C53 C52 C65 112.9(4) . . ?
C54 C53 C52 121.3(4) . . ?
C54 C53 H53 119.4 . . ?
C52 C53 H53 119.3 . . ?
C53 C54 C55 116.9(4) . . ?
C53 C54 C57 123.0(4) . . ?
C55 C54 C57 119.9(4) . . ?
C56 C55 C54 125.0(4) . . ?
C56 C55 H55 117.5 . . ?
C54 C55 H55 117.5 . . ?
C55 C56 C51 116.7(4) . . ?
C55 C56 C61 120.0(4) . . ?
C51 C56 C61 123.3(4) . . ?
C54 C57 C60 109.2(4) . . ?
C54 C57 C59 109.5(4) . . ?
C60 C57 C59 109.3(4) . . ?
C54 C57 C58 111.8(4) . . ?
C60 C57 C58 108.2(4) . . ?
C59 C57 C58 108.8(4) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C56 C61 C63 110.5(4) . . ?
C56 C61 C64 112.3(4) . . ?
C63 C61 C64 106.7(4) . . ?
C56 C61 C62 110.5(4) . . ?
C63 C61 C62 110.3(4) . . ?
C64 C61 C62 106.3(4) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C61 C64 H64A 109.5 . . ?
C61 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C61 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
N3 C65 C52 128.8(4) . . ?
N3 C65 H65 115.6 . . ?
C52 C65 H65 115.6 . . ?
C67 C66 C71 119.0(4) . . ?
C67 C66 N3 118.0(4) . . ?
C71 C66 N3 123.0(4) . . ?
C66 C67 C68 120.5(5) . . ?
C66 C67 H67 119.7 . . ?
C68 C67 H67 119.7 . . ?
C69 C68 C67 120.5(5) . . ?
C69 C68 H68 119.7 . . ?
C67 C68 H68 119.7 . . ?
C68 C69 C70 119.8(5) . . ?
C68 C69 H69 120.1 . . ?
C70 C69 H69 120.1 . . ?
C71 C70 C69 119.8(6) . . ?
C71 C70 H70 120.1 . . ?
C69 C70 H70 120.1 . . ?
C70 C71 C66 120.3(5) . . ?
C70 C71 H71 119.8 . . ?
C66 C71 H71 119.8 . . ?
O4 C72 C73 121.5(3) . . ?
O4 C72 C77 121.0(3) . . ?
C73 C72 C77 117.5(4) . . ?
C74 C73 C72 118.8(4) . . ?
C74 C73 C82 119.6(3) . . ?
C72 C73 C82 121.6(4) . . ?
C73 C74 C75 124.6(4) . . ?
C73 C74 H74 117.7 . . ?
C75 C74 H74 117.7 . . ?
C76 C75 C74 115.2(4) . . ?
C76 C75 C78 123.1(4) . . ?
C74 C75 C78 121.5(4) . . ?
C75 C76 C77 123.1(4) . . ?
C75 C76 H76 118.5 . . ?
C77 C76 H76 118.5 . . ?
C76 C77 C72 119.5(3) . . ?
C76 C77 C86 114.4(3) . . ?
C72 C77 C86 125.9(4) . . ?
C81 C78 C80 109.9(5) . . ?
C81 C78 C75 111.4(4) . . ?
C80 C78 C75 108.2(4) . . ?
C81 C78 C79 107.7(5) . . ?
C80 C78 C79 107.9(4) . . ?
C75 C78 C79 111.6(4) . . ?
C78 C79 H79A 109.5 . . ?
C78 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C78 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C78 C80 H80A 109.5 . . ?
C78 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C78 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C78 C81 H81A 109.5 . . ?
C78 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C78 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C85 C82 C84 109.7(4) . . ?
C85 C82 C83 106.8(3) . . ?
C84 C82 C83 107.8(4) . . ?
C85 C82 C73 109.9(3) . . ?
C84 C82 C73 111.1(3) . . ?
C83 C82 C73 111.5(4) . . ?
C82 C83 H83A 109.5 . . ?
C82 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C82 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C82 C84 H84A 109.5 . . ?
C82 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C82 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C82 C85 H85A 109.5 . . ?
C82 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
C82 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
N4 C86 C77 128.5(4) . . ?
N4 C86 H86 115.8 . . ?
C77 C86 H86 115.8 . . ?
C92 C87 C88 120.5(4) . . ?
C92 C87 N4 118.6(4) . . ?
C88 C87 N4 120.9(4) . . ?
C87 C88 C89 119.1(4) . . ?
C87 C88 H88 120.4 . . ?
C89 C88 H88 120.4 . . ?
C88 C89 C90 120.4(4) . . ?
C88 C89 H89 119.8 . . ?
C90 C89 H89 119.8 . . ?
C91 C90 C89 119.9(4) . . ?
C91 C90 H90 120.0 . . ?
C89 C90 H90 120.0 . . ?
C90 C91 C92 119.7(4) . . ?
C90 C91 H91 120.2 . . ?
C92 C91 H91 120.2 . . ?
C87 C92 C91 120.3(4) . . ?
C87 C92 H92 119.8 . . ?
C91 C92 H92 119.8 . . ?

_refine_diff_density_max         0.759
_refine_diff_density_min         -0.906
_refine_diff_density_rms         0.082

