# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1865819'
loop_
_audit_author_name
_audit_author_address
'Rafal Petrus'
;Wroclaw University of Science and Technology
Poland
;
_audit_update_record             
;
2019-03-29 deposited with the CCDC.	2019-05-09 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         'C30 H34 N2 O2 Zn, C12 H10 O'
_chemical_formula_sum            'C42 H44 N2 O3 Zn'
_chemical_formula_weight         690.16

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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                   13.948(3)
_cell_length_b                   14.816(4)
_cell_length_c                   19.468(4)
_cell_angle_alpha                88.54(2)
_cell_angle_beta                 88.52(2)
_cell_angle_gamma                62.46(2)
_cell_volume                     3565.7(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5152
_cell_measurement_theta_min      2.2662
_cell_measurement_theta_max      77.6525

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_F_000             1456
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.390
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    1.274
_shelx_estimated_absorpt_T_min   0.515
_shelx_estimated_absorpt_T_max   0.803
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.642
_exptl_absorpt_correction_T_max  0.839
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Xcalibur PX κ-geometry diffractometer'
_diffrn_measurement_method       'ω and φ'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15639
_diffrn_reflns_av_unetI/netI     0.0572
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.270
_diffrn_reflns_theta_max         69.499
_diffrn_reflns_theta_full        67.700
_diffrn_measured_fraction_theta_max 0.932
_diffrn_measured_fraction_theta_full 0.930
_diffrn_reflns_Laue_measured_fraction_max 0.932
_diffrn_reflns_Laue_measured_fraction_full 0.930
_diffrn_reflns_point_group_measured_fraction_max 0.932
_diffrn_reflns_point_group_measured_fraction_full 0.930
_reflns_number_total             15639
_reflns_number_gt                11054
_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       'CrysAlis PRO (Agilent, 2011)'
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2011)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2011)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'DIAMOND  (Brandenburg, 2007)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_special_details          
;Refined as a 2-component perfect twin. The final structure refinement
was performed using a HKLF 5 format file for twin refinement generated
by CrysAlisPro 171.36.28,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)+(0.2000P)²] 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         15639
_refine_ls_number_parameters     920
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.1399
_refine_ls_R_factor_gt           0.1102
_refine_ls_wR_factor_ref         0.3272
_refine_ls_wR_factor_gt          0.2915
_refine_ls_goodness_of_fit_ref   1.271
_refine_ls_restrained_S_all      1.271
_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 0.20837(10) 0.93746(8) 0.18009(5) 0.0312(3) Uani 1 1 d . . . . .
O1 O 0.2082(5) 0.8580(4) 0.1034(3) 0.0322(13) Uani 1 1 d . . . . .
C1 C 0.1614(7) 0.7950(6) 0.1000(3) 0.0261(16) Uani 1 1 d . . . . .
C2 C 0.0567(7) 0.8326(7) 0.0762(4) 0.0319(17) Uani 1 1 d . . . . .
H2 H 0.0154 0.9033 0.0664 0.038 Uiso 1 1 calc R U . . .
C3 C 0.0123(8) 0.7681(7) 0.0666(4) 0.0361(19) Uani 1 1 d . . . . .
H3 H -0.0583 0.7943 0.0485 0.043 Uiso 1 1 calc R U . . .
C4 C 0.0698(8) 0.6648(7) 0.0833(4) 0.0360(19) Uani 1 1 d . . . . .
H4 H 0.0379 0.6210 0.0783 0.043 Uiso 1 1 calc R U . . .
C5 C 0.1740(7) 0.6273(6) 0.1071(4) 0.0298(17) Uani 1 1 d . . . . .
H5 H 0.2134 0.5570 0.1185 0.036 Uiso 1 1 calc R U . . .
C6 C 0.2237(7) 0.6907(6) 0.1151(4) 0.0288(17) Uani 1 1 d . . . . .
C7 C 0.3382(7) 0.6420(6) 0.1368(4) 0.0306(17) Uani 1 1 d . . . . .
C8 C 0.4121(8) 0.5550(6) 0.1041(4) 0.0352(18) Uani 1 1 d . . . . .
H8 H 0.3893 0.5300 0.0667 0.042 Uiso 1 1 calc R U . . .
C9 C 0.5184(8) 0.5036(7) 0.1246(5) 0.040(2) Uani 1 1 d . . . . .
H9 H 0.5683 0.4440 0.1014 0.048 Uiso 1 1 calc R U . . .
C10 C 0.5518(8) 0.5403(7) 0.1798(5) 0.042(2) Uani 1 1 d . . . . .
H10 H 0.6249 0.5063 0.1939 0.050 Uiso 1 1 calc R U . . .
C11 C 0.4795(9) 0.6245(7) 0.2130(5) 0.043(2) Uani 1 1 d . . . . .
H11 H 0.5024 0.6479 0.2512 0.051 Uiso 1 1 calc R U . . .
C12 C 0.3710(7) 0.6780(7) 0.1923(4) 0.0329(17) Uani 1 1 d . . . . .
H12 H 0.3213 0.7374 0.2157 0.039 Uiso 1 1 calc R U . . .
O2 O 0.2052(5) 0.9006(5) 0.2742(3) 0.0384(14) Uani 1 1 d . . . . .
C13 C 0.1242(7) 0.9054(6) 0.3132(4) 0.0319(17) Uani 1 1 d . . . . .
C14 C 0.0223(8) 0.9332(7) 0.2850(4) 0.0377(19) Uani 1 1 d . . . . .
H14 H 0.0117 0.9485 0.2373 0.045 Uiso 1 1 calc R U . . .
C15 C -0.0623(8) 0.9385(8) 0.3258(5) 0.047(2) Uani 1 1 d . . . . .
H15 H -0.1311 0.9593 0.3062 0.056 Uiso 1 1 calc R U . . .
C16 C -0.0479(8) 0.9138(7) 0.3951(5) 0.042(2) Uani 1 1 d . . . . .
H16 H -0.1056 0.9156 0.4231 0.050 Uiso 1 1 calc R U . . .
C17 C 0.0528(8) 0.8865(6) 0.4230(4) 0.0346(18) Uani 1 1 d . . . . .
H17 H 0.0633 0.8696 0.4706 0.042 Uiso 1 1 calc R U . . .
C18 C 0.1383(7) 0.8830(6) 0.3833(4) 0.0306(17) Uani 1 1 d . . . . .
C19 C 0.2434(8) 0.8543(6) 0.4177(4) 0.0332(18) Uani 1 1 d . . . . .
C20 C 0.2434(9) 0.8907(7) 0.4834(4) 0.041(2) Uani 1 1 d . . . . .
H20 H 0.1764 0.9331 0.5055 0.049 Uiso 1 1 calc R U . . .
C21 C 0.3383(10) 0.8664(7) 0.5165(4) 0.046(2) Uani 1 1 d . . . . .
H21 H 0.3359 0.8896 0.5618 0.056 Uiso 1 1 calc R U . . .
C22 C 0.4373(11) 0.8085(9) 0.4846(5) 0.056(3) Uani 1 1 d . . . . .
H22 H 0.5026 0.7946 0.5069 0.068 Uiso 1 1 calc R U . . .
C23 C 0.4395(10) 0.7710(8) 0.4194(5) 0.052(2) Uani 1 1 d . . . . .
H23 H 0.5069 0.7293 0.3975 0.063 Uiso 1 1 calc R U . . .
C24 C 0.3436(8) 0.7943(6) 0.3863(5) 0.040(2) Uani 1 1 d . . . . .
H24 H 0.3461 0.7690 0.3416 0.048 Uiso 1 1 calc R U . . .
N1 N 0.1195(7) 1.0936(5) 0.1599(4) 0.0428(19) Uani 1 1 d . . . . .
C25A C 0.2100(12) 1.1082(9) 0.1196(7) 0.043(3) Uani 0.718(17) 1 d . . P A 1
H25A H 0.2201 1.0776 0.0736 0.051 Uiso 0.718(17) 1 calc R U P A 1
H25B H 0.1861 1.1819 0.1128 0.051 Uiso 0.718(17) 1 calc R U P A 1
C27A C 0.0298(13) 1.1180(13) 0.1084(8) 0.046(4) Uani 0.718(17) 1 d . . P A 1
H27A H -0.0297 1.1102 0.1309 0.069 Uiso 0.718(17) 1 calc R U P A 1
H27B H 0.0582 1.0713 0.0697 0.069 Uiso 0.718(17) 1 calc R U P A 1
H27C H 0.0031 1.1883 0.0915 0.069 Uiso 0.718(17) 1 calc R U P A 1
C28A C 0.0820(16) 1.1515(11) 0.2188(7) 0.055(5) Uani 0.718(17) 1 d . . P A 1
H28A H 0.0432 1.2238 0.2059 0.083 Uiso 0.718(17) 1 calc R U P A 1
H28B H 0.1433 1.1398 0.2477 0.083 Uiso 0.718(17) 1 calc R U P A 1
H28C H 0.0329 1.1318 0.2444 0.083 Uiso 0.718(17) 1 calc R U P A 1
C25B C 0.200(3) 1.132(2) 0.1806(15) 0.034(7) Uani 0.282(17) 1 d . . P A 2
H25C H 0.1764 1.2020 0.1622 0.041 Uiso 0.282(17) 1 calc R U P A 2
H25D H 0.2022 1.1343 0.2313 0.041 Uiso 0.282(17) 1 calc R U P A 2
C27B C 0.069(4) 1.128(4) 0.102(3) 0.046(4) Uani 0.282(17) 1 d . . P A 2
H27D H 0.0102 1.1972 0.1081 0.069 Uiso 0.282(17) 1 calc R U P A 2
H27E H 0.0402 1.0837 0.0864 0.069 Uiso 0.282(17) 1 calc R U P A 2
H27F H 0.1205 1.1305 0.0668 0.069 Uiso 0.282(17) 1 calc R U P A 2
C28B C 0.017(4) 1.146(3) 0.220(2) 0.055(5) Uani 0.282(17) 1 d . . P A 2
H28D H -0.0225 1.2194 0.2122 0.083 Uiso 0.282(17) 1 calc R U P A 2
H28E H 0.0479 1.1315 0.2660 0.083 Uiso 0.282(17) 1 calc R U P A 2
H28F H -0.0321 1.1159 0.2157 0.083 Uiso 0.282(17) 1 calc R U P A 2
C26 C 0.3103(10) 1.0638(7) 0.1534(6) 0.051(3) Uani 1 1 d . . . . .
H26A H 0.3023 1.0992 0.1973 0.061 Uiso 0.718(17) 1 calc R U P A 1
H26B H 0.3644 1.0736 0.1245 0.061 Uiso 0.718(17) 1 calc R U P A 1
H26C H 0.3618 1.0847 0.1729 0.061 Uiso 0.282(17) 1 calc R U P A 2
H26D H 0.3107 1.0743 0.1030 0.061 Uiso 0.282(17) 1 calc R U P A 2
N2 N 0.3507(7) 0.9531(6) 0.1679(3) 0.0360(16) Uani 1 1 d . . . . .
C29 C 0.4173(8) 0.8922(7) 0.1096(5) 0.043(2) Uani 1 1 d . . . . .
H29A H 0.3759 0.9155 0.0672 0.064 Uiso 1 1 calc R U . . .
H29B H 0.4374 0.8203 0.1181 0.064 Uiso 1 1 calc R U . . .
H29C H 0.4829 0.9006 0.1049 0.064 Uiso 1 1 calc R U . . .
C30 C 0.4172(10) 0.9204(9) 0.2305(5) 0.055(3) Uani 1 1 d . . . . .
H30A H 0.4807 0.9318 0.2237 0.082 Uiso 1 1 calc R U . . .
H30B H 0.4407 0.8479 0.2395 0.082 Uiso 1 1 calc R U . . .
H30C H 0.3741 0.9600 0.2697 0.082 Uiso 1 1 calc R U . . .
Zn2 Zn 0.19901(10) 0.43919(8) 0.31794(5) 0.0298(3) Uani 1 1 d . . . . .
O3 O 0.2062(5) 0.4033(5) 0.2242(3) 0.0381(14) Uani 1 1 d . . . . .
C31 C 0.1296(8) 0.4091(6) 0.1811(4) 0.0321(17) Uani 1 1 d . . . . .
C32 C 0.0245(8) 0.4368(7) 0.2050(4) 0.0370(19) Uani 1 1 d . . . . .
H32 H 0.0062 0.4520 0.2521 0.044 Uiso 1 1 calc R U . . .
C33 C -0.0534(8) 0.4422(8) 0.1592(4) 0.043(2) Uani 1 1 d . . . . .
H33 H -0.1250 0.4615 0.1753 0.052 Uiso 1 1 calc R U . . .
C34 C -0.0275(8) 0.4196(7) 0.0906(4) 0.0386(19) Uani 1 1 d . . . . .
H34 H -0.0808 0.4244 0.0593 0.046 Uiso 1 1 calc R U . . .
C35 C 0.0790(8) 0.3895(7) 0.0683(4) 0.0354(19) Uani 1 1 d . . . . .
H35 H 0.0977 0.3724 0.0214 0.042 Uiso 1 1 calc R U . . .
C36 C 0.1588(7) 0.3837(6) 0.1129(4) 0.0296(16) Uani 1 1 d . . . . .
C37 C 0.2684(7) 0.3533(6) 0.0843(4) 0.0285(16) Uani 1 1 d . . . . .
C38 C 0.2820(8) 0.3920(6) 0.0206(4) 0.0355(19) Uani 1 1 d . . . . .
H38 H 0.2204 0.4401 -0.0035 0.043 Uiso 1 1 calc R U . . .
C39 C 0.3839(8) 0.3611(7) -0.0076(4) 0.0373(19) Uani 1 1 d . . . . .
H39 H 0.3913 0.3862 -0.0517 0.045 Uiso 1 1 calc R U . . .
C40 C 0.4756(8) 0.2941(7) 0.0272(4) 0.041(2) Uani 1 1 d . . . . .
H40 H 0.5457 0.2746 0.0081 0.049 Uiso 1 1 calc R U . . .
C41 C 0.4624(8) 0.2565(7) 0.0901(4) 0.040(2) Uani 1 1 d . . . . .
H41 H 0.5244 0.2097 0.1144 0.048 Uiso 1 1 calc R U . . .
C42 C 0.3614(7) 0.2852(6) 0.1187(4) 0.0327(17) Uani 1 1 d . . . . .
H42 H 0.3549 0.2584 0.1624 0.039 Uiso 1 1 calc R U . . .
O4 O 0.1835(5) 0.3616(4) 0.3941(3) 0.0315(12) Uani 1 1 d . . . . .
C43 C 0.1369(7) 0.2980(6) 0.3957(4) 0.0270(16) Uani 1 1 d . . . . .
C44 C 0.0281(7) 0.3381(6) 0.4145(4) 0.0315(17) Uani 1 1 d . . . . .
H44 H -0.0140 0.4090 0.4217 0.038 Uiso 1 1 calc R U . . .
C45 C -0.0181(8) 0.2733(7) 0.4226(4) 0.0386(19) Uani 1 1 d . . . . .
H45 H -0.0915 0.3002 0.4374 0.046 Uiso 1 1 calc R U . . .
C46 C 0.0402(8) 0.1704(7) 0.4097(4) 0.038(2) Uani 1 1 d . . . . .
H46 H 0.0069 0.1272 0.4137 0.045 Uiso 1 1 calc R U . . .
C47 C 0.1487(8) 0.1315(7) 0.3907(4) 0.0332(18) Uani 1 1 d . . . . .
H47 H 0.1898 0.0607 0.3822 0.040 Uiso 1 1 calc R U . . .
C48 C 0.1986(7) 0.1944(6) 0.3837(4) 0.0276(16) Uani 1 1 d . . . . .
C49 C 0.3160(7) 0.1469(6) 0.3678(4) 0.0311(17) Uani 1 1 d . . . . .
C50 C 0.3876(8) 0.0648(7) 0.4066(4) 0.0395(19) Uani 1 1 d . . . . .
H50 H 0.3605 0.0413 0.4445 0.047 Uiso 1 1 calc R U . . .
C51 C 0.4977(9) 0.0158(7) 0.3919(4) 0.044(2) Uani 1 1 d . . . . .
H51 H 0.5447 -0.0401 0.4197 0.053 Uiso 1 1 calc R U . . .
C52 C 0.5391(8) 0.0478(7) 0.3374(5) 0.0399(19) Uani 1 1 d . . . . .
H52 H 0.6145 0.0143 0.3272 0.048 Uiso 1 1 calc R U . . .
C53 C 0.4684(8) 0.1310(7) 0.2967(5) 0.040(2) Uani 1 1 d . . . . .
H53 H 0.4958 0.1535 0.2585 0.048 Uiso 1 1 calc R U . . .
C54 C 0.3586(7) 0.1800(6) 0.3125(4) 0.0303(16) Uani 1 1 d . . . . .
H54 H 0.3116 0.2368 0.2853 0.036 Uiso 1 1 calc R U . . .
N3 N 0.3440(6) 0.4475(5) 0.3340(3) 0.0310(14) Uani 1 1 d D . . . .
C55A C 0.2998(19) 0.5573(15) 0.355(2) 0.045(3) Uani 0.609(16) 1 d D . P B 1
H55A H 0.2860 0.5614 0.4055 0.054 Uiso 0.609(16) 1 calc R U P B 1
H55B H 0.3554 0.5799 0.3453 0.054 Uiso 0.609(16) 1 calc R U P B 1
C56A C 0.1978(14) 0.6285(13) 0.3198(8) 0.045(4) Uani 0.609(16) 1 d D . P B 1
H56A H 0.2106 0.6273 0.2695 0.054 Uiso 0.609(16) 1 calc R U P B 1
H56B H 0.1730 0.6988 0.3357 0.054 Uiso 0.609(16) 1 calc R U P B 1
C59A C 0.0618(16) 0.6216(14) 0.4037(8) 0.038(3) Uani 0.609(16) 1 d . . P B 1
H59A H 0.1170 0.5972 0.4392 0.058 Uiso 0.609(16) 1 calc R U P B 1
H59B H 0.0141 0.5900 0.4109 0.058 Uiso 0.609(16) 1 calc R U P B 1
H59C H 0.0192 0.6957 0.4063 0.058 Uiso 0.609(16) 1 calc R U P B 1
C60A C 0.0233(15) 0.6492(11) 0.2828(7) 0.046(5) Uani 0.609(16) 1 d . . P B 1
H60A H -0.0368 0.6339 0.2931 0.069 Uiso 0.609(16) 1 calc R U P B 1
H60B H 0.0524 0.6253 0.2367 0.069 Uiso 0.609(16) 1 calc R U P B 1
H60C H -0.0027 0.7229 0.2847 0.069 Uiso 0.609(16) 1 calc R U P B 1
C55B C 0.317(3) 0.552(2) 0.351(3) 0.045(3) Uani 0.391(16) 1 d D . P B 2
H55C H 0.3185 0.5895 0.3081 0.054 Uiso 0.391(16) 1 calc R U P B 2
H55D H 0.3703 0.5526 0.3826 0.054 Uiso 0.391(16) 1 calc R U P B 2
C56B C 0.206(2) 0.6031(16) 0.3829(10) 0.036(6) Uani 0.391(16) 1 d D . P B 2
H56C H 0.1851 0.6759 0.3897 0.043 Uiso 0.391(16) 1 calc R U P B 2
H56D H 0.2078 0.5717 0.4287 0.043 Uiso 0.391(16) 1 calc R U P B 2
C59B C 0.024(3) 0.619(2) 0.3869(14) 0.038(3) Uani 0.391(16) 1 d . . P B 2
H59D H 0.0068 0.6837 0.4091 0.058 Uiso 0.391(16) 1 calc R U P B 2
H59E H 0.0452 0.5649 0.4217 0.058 Uiso 0.391(16) 1 calc R U P B 2
H59F H -0.0402 0.6258 0.3630 0.058 Uiso 0.391(16) 1 calc R U P B 2
C60B C 0.100(2) 0.6549(17) 0.2819(13) 0.042(6) Uani 0.391(16) 1 d . . P B 2
H60D H 0.0438 0.6546 0.2529 0.062 Uiso 0.391(16) 1 calc R U P B 2
H60E H 0.1681 0.6300 0.2555 0.062 Uiso 0.391(16) 1 calc R U P B 2
H60F H 0.0782 0.7244 0.2969 0.062 Uiso 0.391(16) 1 calc R U P B 2
N4 N 0.1137(6) 0.5946(5) 0.3366(4) 0.0369(17) Uani 1 1 d . . . . .
C57 C 0.4081(8) 0.3785(7) 0.3894(4) 0.040(2) Uani 1 1 d . . . . .
H57A H 0.4702 0.3901 0.3985 0.060 Uiso 1 1 calc R U . . .
H57B H 0.4337 0.3078 0.3755 0.060 Uiso 1 1 calc R U . . .
H57C H 0.3631 0.3914 0.4311 0.060 Uiso 1 1 calc R U . . .
C58 C 0.4106(9) 0.4226(8) 0.2706(4) 0.047(2) Uani 1 1 d . . . . .
H58A H 0.3690 0.4691 0.2335 0.071 Uiso 1 1 calc R U . . .
H58B H 0.4311 0.3523 0.2578 0.071 Uiso 1 1 calc R U . . .
H58C H 0.4759 0.4297 0.2783 0.071 Uiso 1 1 calc R U . . .
O5 O 0.7898(6) 1.0456(4) 0.0101(3) 0.0380(14) Uani 1 1 d . . . . .
H5A H 0.7850 1.0874 -0.0213 0.057 Uiso 1 1 calc R U . . .
C61 C 0.7644(8) 1.0925(7) 0.0702(4) 0.0352(18) Uani 1 1 d . . . . .
C62 C 0.7601(8) 1.1879(7) 0.0803(4) 0.0377(19) Uani 1 1 d . . . . .
H62 H 0.7721 1.2231 0.0423 0.045 Uiso 1 1 calc R U . . .
C63 C 0.7390(8) 1.2313(7) 0.1441(5) 0.040(2) Uani 1 1 d . . . . .
H63 H 0.7397 1.2944 0.1504 0.048 Uiso 1 1 calc R U . . .
C64 C 0.7169(9) 1.1832(7) 0.1986(4) 0.044(2) Uani 1 1 d . . . . .
H64 H 0.7002 1.2141 0.2425 0.053 Uiso 1 1 calc R U . . .
C65 C 0.7189(8) 1.0897(8) 0.1901(4) 0.040(2) Uani 1 1 d . . . . .
H65 H 0.7035 1.0573 0.2285 0.048 Uiso 1 1 calc R U . . .
C66 C 0.7427(7) 1.0423(6) 0.1272(4) 0.0326(17) Uani 1 1 d . . . . .
C67 C 0.7439(7) 0.9426(6) 0.1200(4) 0.0310(17) Uani 1 1 d . . . . .
C68 C 0.8003(8) 0.8626(7) 0.1675(4) 0.038(2) Uani 1 1 d . . . . .
H68 H 0.8366 0.8736 0.2045 0.045 Uiso 1 1 calc R U . . .
C69 C 0.8034(9) 0.7685(7) 0.1609(4) 0.043(2) Uani 1 1 d . . . . .
H69 H 0.8410 0.7161 0.1938 0.052 Uiso 1 1 calc R U . . .
C70 C 0.7530(8) 0.7497(6) 0.1076(4) 0.0357(19) Uani 1 1 d . . . . .
H70 H 0.7566 0.6845 0.1031 0.043 Uiso 1 1 calc R U . . .
C71 C 0.6963(7) 0.8276(7) 0.0600(4) 0.0343(18) Uani 1 1 d . . . . .
H71 H 0.6611 0.8153 0.0230 0.041 Uiso 1 1 calc R U . . .
C72 C 0.6914(8) 0.9225(7) 0.0667(4) 0.0361(19) Uani 1 1 d . . . . .
H72 H 0.6515 0.9751 0.0345 0.043 Uiso 1 1 calc R U . . .
O6 O 0.2007(6) 0.4371(4) 0.5085(3) 0.0355(13) Uani 1 1 d . . . . .
H6 H 0.2025 0.4049 0.4732 0.053 Uiso 1 1 calc R U . . .
C73 C 0.2334(7) 0.3719(7) 0.5635(4) 0.0333(18) Uani 1 1 d . . . . .
C74 C 0.2322(9) 0.2786(7) 0.5620(5) 0.043(2) Uani 1 1 d . . . . .
H74 H 0.2114 0.2583 0.5214 0.051 Uiso 1 1 calc R U . . .
C75 C 0.2612(8) 0.2151(7) 0.6198(5) 0.044(2) Uani 1 1 d . . . . .
H75 H 0.2590 0.1521 0.6188 0.052 Uiso 1 1 calc R U . . .
C76 C 0.2935(8) 0.2432(8) 0.6791(5) 0.047(2) Uani 1 1 d . . . . .
H76 H 0.3141 0.1998 0.7186 0.056 Uiso 1 1 calc R U . . .
C77 C 0.2949(9) 0.3357(9) 0.6791(5) 0.049(2) Uani 1 1 d . . . . .
H77 H 0.3165 0.3551 0.7197 0.058 Uiso 1 1 calc R U . . .
C78 C 0.2660(7) 0.4024(7) 0.6222(4) 0.0351(18) Uani 1 1 d . . . . .
C79 C 0.2709(8) 0.5009(8) 0.6241(4) 0.039(2) Uani 1 1 d . . . . .
C80 C 0.2266(9) 0.5642(9) 0.6801(4) 0.047(2) Uani 1 1 d . . . . .
H80 H 0.1931 0.5446 0.7165 0.056 Uiso 1 1 calc R U . . .
C81 C 0.2308(10) 0.6564(10) 0.6835(5) 0.057(3) Uani 1 1 d . . . . .
H81 H 0.2009 0.6986 0.7223 0.068 Uiso 1 1 calc R U . . .
C82 C 0.2783(9) 0.6862(9) 0.6305(5) 0.049(2) Uani 1 1 d . . . . .
H82 H 0.2792 0.7499 0.6319 0.058 Uiso 1 1 calc R U . . .
C83 C 0.3242(8) 0.6232(8) 0.5758(5) 0.044(2) Uani 1 1 d . . . . .
H83 H 0.3593 0.6422 0.5401 0.053 Uiso 1 1 calc R U . . .
C84 C 0.3196(9) 0.5317(8) 0.5721(4) 0.044(2) Uani 1 1 d . . . . .
H84 H 0.3504 0.4896 0.5334 0.053 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 1.904(5) . ?
Zn1 O1 1.926(5) . ?
Zn1 N1 2.090(7) . ?
Zn1 N2 2.110(8) . ?
O1 C1 1.367(8) . ?
C1 C2 1.389(12) . ?
C1 C6 1.406(11) . ?
C2 C3 1.376(10) . ?
C2 H2 0.9500 . ?
C3 C4 1.394(13) . ?
C3 H3 0.9500 . ?
C4 C5 1.383(13) . ?
C4 H4 0.9500 . ?
C5 C6 1.415(9) . ?
C5 H5 0.9500 . ?
C6 C7 1.484(12) . ?
C7 C8 1.382(12) . ?
C7 C12 1.394(11) . ?
C8 C9 1.382(13) . ?
C8 H8 0.9500 . ?
C9 C10 1.400(13) . ?
C9 H9 0.9500 . ?
C10 C11 1.355(14) . ?
C10 H10 0.9500 . ?
C11 C12 1.410(13) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
O2 C13 1.321(11) . ?
C13 C18 1.393(11) . ?
C13 C14 1.406(13) . ?
C14 C15 1.378(14) . ?
C14 H14 0.9500 . ?
C15 C16 1.384(14) . ?
C15 H15 0.9500 . ?
C16 C17 1.390(13) . ?
C16 H16 0.9500 . ?
C17 C18 1.386(12) . ?
C17 H17 0.9500 . ?
C18 C19 1.496(12) . ?
C19 C24 1.397(13) . ?
C19 C20 1.400(11) . ?
C20 C21 1.375(15) . ?
C20 H20 0.9500 . ?
C21 C22 1.383(17) . ?
C21 H21 0.9500 . ?
C22 C23 1.393(15) . ?
C22 H22 0.9500 . ?
C23 C24 1.390(15) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
N1 C27B 1.31(5) . ?
N1 C28A 1.390(15) . ?
N1 C27A 1.527(16) . ?
N1 C25B 1.55(3) . ?
N1 C25A 1.565(17) . ?
N1 C28B 1.71(4) . ?
C25A C26 1.414(17) . ?
C25A H25A 0.9900 . ?
C25A H25B 0.9900 . ?
C27A H27A 0.9800 . ?
C27A H27B 0.9800 . ?
C27A H27C 0.9800 . ?
C28A H28A 0.9800 . ?
C28A H28B 0.9800 . ?
C28A H28C 0.9800 . ?
C25B C26 1.49(3) . ?
C25B H25C 0.9900 . ?
C25B H25D 0.9900 . ?
C27B H27D 0.9800 . ?
C27B H27E 0.9800 . ?
C27B H27F 0.9800 . ?
C28B H28D 0.9800 . ?
C28B H28E 0.9800 . ?
C28B H28F 0.9800 . ?
C26 N2 1.489(11) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 H26C 0.9900 . ?
C26 H26D 0.9900 . ?
N2 C29 1.478(12) . ?
N2 C30 1.480(12) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
Zn2 O3 1.900(6) . ?
Zn2 O4 1.921(5) . ?
Zn2 N4 2.083(7) . ?
Zn2 N3 2.114(7) . ?
O3 C31 1.346(10) . ?
C31 C36 1.387(11) . ?
C31 C32 1.397(13) . ?
C32 C33 1.397(12) . ?
C32 H32 0.9500 . ?
C33 C34 1.383(13) . ?
C33 H33 0.9500 . ?
C34 C35 1.399(13) . ?
C34 H34 0.9500 . ?
C35 C36 1.399(12) . ?
C35 H35 0.9500 . ?
C36 C37 1.477(12) . ?
C37 C42 1.397(12) . ?
C37 C38 1.398(11) . ?
C38 C39 1.380(13) . ?
C38 H38 0.9500 . ?
C39 C40 1.384(14) . ?
C39 H39 0.9500 . ?
C40 C41 1.376(13) . ?
C40 H40 0.9500 . ?
C41 C42 1.376(13) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
O4 C43 1.370(8) . ?
C43 C44 1.392(12) . ?
C43 C48 1.392(12) . ?
C44 C45 1.387(10) . ?
C44 H44 0.9500 . ?
C45 C46 1.383(13) . ?
C45 H45 0.9500 . ?
C46 C47 1.391(13) . ?
C46 H46 0.9500 . ?
C47 C48 1.402(10) . ?
C47 H47 0.9500 . ?
C48 C49 1.480(12) . ?
C49 C50 1.384(12) . ?
C49 C54 1.401(11) . ?
C50 C51 1.388(14) . ?
C50 H50 0.9500 . ?
C51 C52 1.369(13) . ?
C51 H51 0.9500 . ?
C52 C53 1.410(13) . ?
C52 H52 0.9500 . ?
C53 C54 1.387(13) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
N3 C55B 1.46(2) . ?
N3 C57 1.468(11) . ?
N3 C58 1.473(12) . ?
N3 C55A 1.51(2) . ?
C55A C56A 1.50(2) . ?
C55A H55A 0.9900 . ?
C55A H55B 0.9900 . ?
C56A N4 1.499(15) . ?
C56A H56A 0.9900 . ?
C56A H56B 0.9900 . ?
C59A N4 1.449(19) . ?
C59A H59A 0.9800 . ?
C59A H59B 0.9800 . ?
C59A H59C 0.9800 . ?
C60A N4 1.557(17) . ?
C60A H60A 0.9800 . ?
C60A H60B 0.9800 . ?
C60A H60C 0.9800 . ?
C55B C56B 1.50(2) . ?
C55B H55C 0.9900 . ?
C55B H55D 0.9900 . ?
C56B N4 1.64(2) . ?
C56B H56C 0.9900 . ?
C56B H56D 0.9900 . ?
C59B N4 1.48(3) . ?
C59B H59D 0.9800 . ?
C59B H59E 0.9800 . ?
C59B H59F 0.9800 . ?
C60B N4 1.33(2) . ?
C60B H60D 0.9800 . ?
C60B H60E 0.9800 . ?
C60B H60F 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
O5 C61 1.331(10) . ?
O5 H5A 0.8400 . ?
C61 C62 1.406(11) . ?
C61 C66 1.422(11) . ?
C62 C63 1.375(12) . ?
C62 H62 0.9500 . ?
C63 C64 1.369(13) . ?
C63 H63 0.9500 . ?
C64 C65 1.388(13) . ?
C64 H64 0.9500 . ?
C65 C66 1.383(12) . ?
C65 H65 0.9500 . ?
C66 C67 1.479(11) . ?
C67 C72 1.398(11) . ?
C67 C68 1.414(12) . ?
C68 C69 1.384(12) . ?
C68 H68 0.9500 . ?
C69 C70 1.372(12) . ?
C69 H69 0.9500 . ?
C70 C71 1.398(12) . ?
C70 H70 0.9500 . ?
C71 C72 1.386(11) . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?
O6 C73 1.362(9) . ?
O6 H6 0.8400 . ?
C73 C74 1.392(12) . ?
C73 C78 1.399(11) . ?
C74 C75 1.389(12) . ?
C74 H74 0.9500 . ?
C75 C76 1.391(14) . ?
C75 H75 0.9500 . ?
C76 C77 1.379(14) . ?
C76 H76 0.9500 . ?
C77 C78 1.401(13) . ?
C77 H77 0.9500 . ?
C78 C79 1.494(12) . ?
C79 C84 1.387(12) . ?
C79 C80 1.389(13) . ?
C80 C81 1.396(14) . ?
C80 H80 0.9500 . ?
C81 C82 1.384(14) . ?
C81 H81 0.9500 . ?
C82 C83 1.371(14) . ?
C82 H82 0.9500 . ?
C83 C84 1.389(13) . ?
C83 H83 0.9500 . ?
C84 H84 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 125.0(2) . . ?
O2 Zn1 N1 113.8(3) . . ?
O1 Zn1 N1 111.7(3) . . ?
O2 Zn1 N2 105.1(3) . . ?
O1 Zn1 N2 105.5(3) . . ?
N1 Zn1 N2 88.3(3) . . ?
C1 O1 Zn1 127.9(4) . . ?
O1 C1 C2 119.9(7) . . ?
O1 C1 C6 119.2(7) . . ?
C2 C1 C6 120.7(7) . . ?
C3 C2 C1 120.4(8) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
C2 C3 C4 120.7(8) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C5 C4 C3 118.9(7) . . ?
C5 C4 H4 120.6 . . ?
C3 C4 H4 120.6 . . ?
C4 C5 C6 121.9(7) . . ?
C4 C5 H5 119.0 . . ?
C6 C5 H5 119.0 . . ?
C1 C6 C5 117.3(7) . . ?
C1 C6 C7 124.9(6) . . ?
C5 C6 C7 117.8(7) . . ?
C8 C7 C12 119.4(8) . . ?
C8 C7 C6 119.0(7) . . ?
C12 C7 C6 121.5(8) . . ?
C7 C8 C9 121.4(8) . . ?
C7 C8 H8 119.3 . . ?
C9 C8 H8 119.3 . . ?
C8 C9 C10 119.2(9) . . ?
C8 C9 H9 120.4 . . ?
C10 C9 H9 120.4 . . ?
C11 C10 C9 119.8(9) . . ?
C11 C10 H10 120.1 . . ?
C9 C10 H10 120.1 . . ?
C10 C11 C12 121.5(8) . . ?
C10 C11 H11 119.3 . . ?
C12 C11 H11 119.3 . . ?
C7 C12 C11 118.7(9) . . ?
C7 C12 H12 120.7 . . ?
C11 C12 H12 120.7 . . ?
C13 O2 Zn1 130.3(6) . . ?
O2 C13 C18 120.3(8) . . ?
O2 C13 C14 120.8(7) . . ?
C18 C13 C14 118.8(8) . . ?
C15 C14 C13 120.8(8) . . ?
C15 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C14 C15 C16 120.6(9) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
C15 C16 C17 118.5(9) . . ?
C15 C16 H16 120.7 . . ?
C17 C16 H16 120.7 . . ?
C18 C17 C16 121.8(8) . . ?
C18 C17 H17 119.1 . . ?
C16 C17 H17 119.1 . . ?
C17 C18 C13 119.4(8) . . ?
C17 C18 C19 118.2(7) . . ?
C13 C18 C19 122.4(7) . . ?
C24 C19 C20 117.5(9) . . ?
C24 C19 C18 122.8(7) . . ?
C20 C19 C18 119.7(8) . . ?
C21 C20 C19 121.3(10) . . ?
C21 C20 H20 119.3 . . ?
C19 C20 H20 119.3 . . ?
C20 C21 C22 120.9(9) . . ?
C20 C21 H21 119.6 . . ?
C22 C21 H21 119.6 . . ?
C21 C22 C23 118.9(10) . . ?
C21 C22 H22 120.5 . . ?
C23 C22 H22 120.5 . . ?
C24 C23 C22 120.2(11) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C23 C24 C19 121.1(9) . . ?
C23 C24 H24 119.5 . . ?
C19 C24 H24 119.5 . . ?
C28A N1 C27A 112.2(12) . . ?
C27B N1 C25B 117(2) . . ?
C28A N1 C25A 114.2(11) . . ?
C27A N1 C25A 105.8(9) . . ?
C27B N1 C28B 103(3) . . ?
C25B N1 C28B 104(2) . . ?
C27B N1 Zn1 122(2) . . ?
C28A N1 Zn1 113.5(7) . . ?
C27A N1 Zn1 112.5(7) . . ?
C25B N1 Zn1 101.4(12) . . ?
C25A N1 Zn1 97.6(7) . . ?
C28B N1 Zn1 109.0(14) . . ?
C26 C25A N1 113.2(10) . . ?
C26 C25A H25A 108.9 . . ?
N1 C25A H25A 108.9 . . ?
C26 C25A H25B 108.9 . . ?
N1 C25A H25B 108.9 . . ?
H25A C25A H25B 107.7 . . ?
N1 C27A H27A 109.5 . . ?
N1 C27A H27B 109.5 . . ?
H27A C27A H27B 109.5 . . ?
N1 C27A H27C 109.5 . . ?
H27A C27A H27C 109.5 . . ?
H27B C27A H27C 109.5 . . ?
N1 C28A H28A 109.5 . . ?
N1 C28A H28B 109.5 . . ?
H28A C28A H28B 109.5 . . ?
N1 C28A H28C 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
C26 C25B N1 110.4(19) . . ?
C26 C25B H25C 109.6 . . ?
N1 C25B H25C 109.6 . . ?
C26 C25B H25D 109.6 . . ?
N1 C25B H25D 109.6 . . ?
H25C C25B H25D 108.1 . . ?
N1 C27B H27D 109.5 . . ?
N1 C27B H27E 109.5 . . ?
H27D C27B H27E 109.5 . . ?
N1 C27B H27F 109.5 . . ?
H27E C27B H27F 109.5 . . ?
N1 C28B H28D 109.5 . . ?
N1 C28B H28E 109.5 . . ?
H28D C28B H28E 109.5 . . ?
N1 C28B H28F 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?
C25A C26 N2 112.5(9) . . ?
C25B C26 N2 115.9(14) . . ?
C25A C26 H26A 109.1 . . ?
N2 C26 H26A 109.1 . . ?
C25A C26 H26B 109.1 . . ?
N2 C26 H26B 109.1 . . ?
H26A C26 H26B 107.8 . . ?
C25B C26 H26C 108.3 . . ?
N2 C26 H26C 108.3 . . ?
C25B C26 H26D 108.3 . . ?
N2 C26 H26D 108.3 . . ?
H26C C26 H26D 107.4 . . ?
C29 N2 C30 108.4(9) . . ?
C29 N2 C26 110.7(7) . . ?
C30 N2 C26 111.3(7) . . ?
C29 N2 Zn1 110.9(5) . . ?
C30 N2 Zn1 111.8(6) . . ?
C26 N2 Zn1 103.9(7) . . ?
N2 C29 H29A 109.5 . . ?
N2 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
N2 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N2 C30 H30A 109.5 . . ?
N2 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
N2 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O3 Zn2 O4 124.5(2) . . ?
O3 Zn2 N4 114.8(3) . . ?
O4 Zn2 N4 110.8(3) . . ?
O3 Zn2 N3 104.8(3) . . ?
O4 Zn2 N3 106.1(3) . . ?
N4 Zn2 N3 88.6(3) . . ?
C31 O3 Zn2 131.7(6) . . ?
O3 C31 C36 118.2(8) . . ?
O3 C31 C32 120.7(7) . . ?
C36 C31 C32 121.0(8) . . ?
C33 C32 C31 119.6(8) . . ?
C33 C32 H32 120.2 . . ?
C31 C32 H32 120.2 . . ?
C34 C33 C32 120.7(9) . . ?
C34 C33 H33 119.6 . . ?
C32 C33 H33 119.6 . . ?
C33 C34 C35 118.6(8) . . ?
C33 C34 H34 120.7 . . ?
C35 C34 H34 120.7 . . ?
C34 C35 C36 122.0(8) . . ?
C34 C35 H35 119.0 . . ?
C36 C35 H35 119.0 . . ?
C31 C36 C35 118.0(8) . . ?
C31 C36 C37 123.9(8) . . ?
C35 C36 C37 118.1(7) . . ?
C42 C37 C38 117.6(8) . . ?
C42 C37 C36 122.1(7) . . ?
C38 C37 C36 120.3(7) . . ?
C39 C38 C37 120.6(8) . . ?
C39 C38 H38 119.7 . . ?
C37 C38 H38 119.7 . . ?
C38 C39 C40 121.3(8) . . ?
C38 C39 H39 119.4 . . ?
C40 C39 H39 119.4 . . ?
C41 C40 C39 118.2(9) . . ?
C41 C40 H40 120.9 . . ?
C39 C40 H40 120.9 . . ?
C42 C41 C40 121.5(9) . . ?
C42 C41 H41 119.2 . . ?
C40 C41 H41 119.2 . . ?
C41 C42 C37 120.8(8) . . ?
C41 C42 H42 119.6 . . ?
C37 C42 H42 119.6 . . ?
C43 O4 Zn2 128.8(4) . . ?
O4 C43 C44 118.4(7) . . ?
O4 C43 C48 120.7(7) . . ?
C44 C43 C48 120.7(7) . . ?
C45 C44 C43 119.3(7) . . ?
C45 C44 H44 120.3 . . ?
C43 C44 H44 120.3 . . ?
C46 C45 C44 121.4(9) . . ?
C46 C45 H45 119.3 . . ?
C44 C45 H45 119.3 . . ?
C45 C46 C47 118.6(8) . . ?
C45 C46 H46 120.7 . . ?
C47 C46 H46 120.7 . . ?
C46 C47 C48 121.4(8) . . ?
C46 C47 H47 119.3 . . ?
C48 C47 H47 119.3 . . ?
C43 C48 C47 118.5(8) . . ?
C43 C48 C49 122.9(7) . . ?
C47 C48 C49 118.5(7) . . ?
C50 C49 C54 117.6(8) . . ?
C50 C49 C48 120.3(7) . . ?
C54 C49 C48 122.1(7) . . ?
C49 C50 C51 122.0(8) . . ?
C49 C50 H50 119.0 . . ?
C51 C50 H50 119.0 . . ?
C52 C51 C50 120.3(9) . . ?
C52 C51 H51 119.8 . . ?
C50 C51 H51 119.8 . . ?
C51 C52 C53 119.1(9) . . ?
C51 C52 H52 120.5 . . ?
C53 C52 H52 120.5 . . ?
C54 C53 C52 120.0(8) . . ?
C54 C53 H53 120.0 . . ?
C52 C53 H53 120.0 . . ?
C53 C54 C49 121.0(8) . . ?
C53 C54 H54 119.5 . . ?
C49 C54 H54 119.5 . . ?
C55B N3 C57 110(3) . . ?
C55B N3 C58 107(2) . . ?
C57 N3 C58 108.8(8) . . ?
C57 N3 C55A 110.6(15) . . ?
C58 N3 C55A 113.9(16) . . ?
C55B N3 Zn2 108.4(16) . . ?
C57 N3 Zn2 112.2(5) . . ?
C58 N3 Zn2 110.5(5) . . ?
C55A N3 Zn2 100.8(10) . . ?
C56A C55A N3 114(2) . . ?
C56A C55A H55A 108.8 . . ?
N3 C55A H55A 108.8 . . ?
C56A C55A H55B 108.8 . . ?
N3 C55A H55B 108.8 . . ?
H55A C55A H55B 107.7 . . ?
C55A C56A N4 108.2(14) . . ?
C55A C56A H56A 110.1 . . ?
N4 C56A H56A 110.1 . . ?
C55A C56A H56B 110.1 . . ?
N4 C56A H56B 110.1 . . ?
H56A C56A H56B 108.4 . . ?
N4 C59A H59A 109.5 . . ?
N4 C59A H59B 109.5 . . ?
H59A C59A H59B 109.5 . . ?
N4 C59A H59C 109.5 . . ?
H59A C59A H59C 109.5 . . ?
H59B C59A H59C 109.5 . . ?
N4 C60A H60A 109.5 . . ?
N4 C60A H60B 109.5 . . ?
H60A C60A H60B 109.5 . . ?
N4 C60A H60C 109.5 . . ?
H60A C60A H60C 109.5 . . ?
H60B C60A H60C 109.5 . . ?
N3 C55B C56B 110(2) . . ?
N3 C55B H55C 109.7 . . ?
C56B C55B H55C 109.7 . . ?
N3 C55B H55D 109.7 . . ?
C56B C55B H55D 109.7 . . ?
H55C C55B H55D 108.2 . . ?
C55B C56B N4 113(2) . . ?
C55B C56B H56C 109.0 . . ?
N4 C56B H56C 109.0 . . ?
C55B C56B H56D 109.0 . . ?
N4 C56B H56D 109.0 . . ?
H56C C56B H56D 107.8 . . ?
N4 C59B H59D 109.5 . . ?
N4 C59B H59E 109.5 . . ?
H59D C59B H59E 109.5 . . ?
N4 C59B H59F 109.5 . . ?
H59D C59B H59F 109.5 . . ?
H59E C59B H59F 109.5 . . ?
N4 C60B H60D 109.5 . . ?
N4 C60B H60E 109.5 . . ?
H60D C60B H60E 109.5 . . ?
N4 C60B H60F 109.5 . . ?
H60D C60B H60F 109.5 . . ?
H60E C60B H60F 109.5 . . ?
C60B N4 C59B 119.9(17) . . ?
C59A N4 C56A 116.4(11) . . ?
C59A N4 C60A 106.5(11) . . ?
C56A N4 C60A 105.6(11) . . ?
C60B N4 C56B 105.9(14) . . ?
C59B N4 C56B 102.4(14) . . ?
C60B N4 Zn2 115.2(12) . . ?
C59A N4 Zn2 115.4(8) . . ?
C59B N4 Zn2 112.3(12) . . ?
C56A N4 Zn2 101.5(8) . . ?
C60A N4 Zn2 111.0(7) . . ?
C56B N4 Zn2 97.2(9) . . ?
N3 C57 H57A 109.5 . . ?
N3 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
N3 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
N3 C58 H58A 109.5 . . ?
N3 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
N3 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C61 O5 H5A 109.5 . . ?
O5 C61 C62 123.2(7) . . ?
O5 C61 C66 118.1(7) . . ?
C62 C61 C66 118.7(8) . . ?
C63 C62 C61 121.3(8) . . ?
C63 C62 H62 119.4 . . ?
C61 C62 H62 119.4 . . ?
C64 C63 C62 119.8(8) . . ?
C64 C63 H63 120.1 . . ?
C62 C63 H63 120.1 . . ?
C63 C64 C65 120.3(8) . . ?
C63 C64 H64 119.9 . . ?
C65 C64 H64 119.9 . . ?
C66 C65 C64 121.7(8) . . ?
C66 C65 H65 119.2 . . ?
C64 C65 H65 119.2 . . ?
C65 C66 C61 118.2(7) . . ?
C65 C66 C67 120.2(7) . . ?
C61 C66 C67 121.6(7) . . ?
C72 C67 C68 117.2(7) . . ?
C72 C67 C66 122.6(7) . . ?
C68 C67 C66 120.3(7) . . ?
C69 C68 C67 121.0(8) . . ?
C69 C68 H68 119.5 . . ?
C67 C68 H68 119.5 . . ?
C70 C69 C68 120.9(8) . . ?
C70 C69 H69 119.5 . . ?
C68 C69 H69 119.5 . . ?
C69 C70 C71 119.3(7) . . ?
C69 C70 H70 120.4 . . ?
C71 C70 H70 120.4 . . ?
C72 C71 C70 120.2(7) . . ?
C72 C71 H71 119.9 . . ?
C70 C71 H71 119.9 . . ?
C71 C72 C67 121.4(8) . . ?
C71 C72 H72 119.3 . . ?
C67 C72 H72 119.3 . . ?
C73 O6 H6 109.5 . . ?
O6 C73 C74 120.9(7) . . ?
O6 C73 C78 118.1(7) . . ?
C74 C73 C78 121.0(8) . . ?
C75 C74 C73 120.0(8) . . ?
C75 C74 H74 120.0 . . ?
C73 C74 H74 120.0 . . ?
C74 C75 C76 120.5(9) . . ?
C74 C75 H75 119.8 . . ?
C76 C75 H75 119.8 . . ?
C77 C76 C75 118.3(8) . . ?
C77 C76 H76 120.8 . . ?
C75 C76 H76 120.8 . . ?
C76 C77 C78 123.3(8) . . ?
C76 C77 H77 118.4 . . ?
C78 C77 H77 118.4 . . ?
C73 C78 C77 116.9(8) . . ?
C73 C78 C79 121.7(7) . . ?
C77 C78 C79 121.4(7) . . ?
C84 C79 C80 118.0(9) . . ?
C84 C79 C78 122.4(8) . . ?
C80 C79 C78 119.5(8) . . ?
C79 C80 C81 120.8(9) . . ?
C79 C80 H80 119.6 . . ?
C81 C80 H80 119.6 . . ?
C82 C81 C80 120.1(9) . . ?
C82 C81 H81 120.0 . . ?
C80 C81 H81 120.0 . . ?
C83 C82 C81 119.4(9) . . ?
C83 C82 H82 120.3 . . ?
C81 C82 H82 120.3 . . ?
C82 C83 C84 120.5(9) . . ?
C82 C83 H83 119.7 . . ?
C84 C83 H83 119.7 . . ?
C79 C84 C83 121.1(9) . . ?
C79 C84 H84 119.4 . . ?
C83 C84 H84 119.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 O1 C1 C2 92.1(7) . . . . ?
Zn1 O1 C1 C6 -93.5(8) . . . . ?
O1 C1 C2 C3 174.0(6) . . . . ?
C6 C1 C2 C3 -0.3(11) . . . . ?
C1 C2 C3 C4 2.6(12) . . . . ?
C2 C3 C4 C5 -2.5(12) . . . . ?
C3 C4 C5 C6 0.0(12) . . . . ?
O1 C1 C6 C5 -176.4(6) . . . . ?
C2 C1 C6 C5 -2.1(11) . . . . ?
O1 C1 C6 C7 1.9(11) . . . . ?
C2 C1 C6 C7 176.2(7) . . . . ?
C4 C5 C6 C1 2.2(11) . . . . ?
C4 C5 C6 C7 -176.2(8) . . . . ?
C1 C6 C7 C8 -131.2(8) . . . . ?
C5 C6 C7 C8 47.1(9) . . . . ?
C1 C6 C7 C12 53.2(11) . . . . ?
C5 C6 C7 C12 -128.4(7) . . . . ?
C12 C7 C8 C9 -0.9(11) . . . . ?
C6 C7 C8 C9 -176.6(7) . . . . ?
C7 C8 C9 C10 0.2(12) . . . . ?
C8 C9 C10 C11 1.0(12) . . . . ?
C9 C10 C11 C12 -1.5(13) . . . . ?
C8 C7 C12 C11 0.5(10) . . . . ?
C6 C7 C12 C11 176.0(7) . . . . ?
C10 C11 C12 C7 0.8(12) . . . . ?
Zn1 O2 C13 C18 -173.8(5) . . . . ?
Zn1 O2 C13 C14 6.0(11) . . . . ?
O2 C13 C14 C15 -179.7(8) . . . . ?
C18 C13 C14 C15 0.1(13) . . . . ?
C13 C14 C15 C16 -1.8(14) . . . . ?
C14 C15 C16 C17 1.8(14) . . . . ?
C15 C16 C17 C18 -0.2(13) . . . . ?
C16 C17 C18 C13 -1.5(12) . . . . ?
C16 C17 C18 C19 179.1(7) . . . . ?
O2 C13 C18 C17 -178.7(7) . . . . ?
C14 C13 C18 C17 1.5(11) . . . . ?
O2 C13 C18 C19 0.7(12) . . . . ?
C14 C13 C18 C19 -179.1(7) . . . . ?
C17 C18 C19 C24 142.4(8) . . . . ?
C13 C18 C19 C24 -37.0(11) . . . . ?
C17 C18 C19 C20 -39.6(11) . . . . ?
C13 C18 C19 C20 141.0(8) . . . . ?
C24 C19 C20 C21 -1.5(12) . . . . ?
C18 C19 C20 C21 -179.6(7) . . . . ?
C19 C20 C21 C22 2.8(13) . . . . ?
C20 C21 C22 C23 -3.0(14) . . . . ?
C21 C22 C23 C24 2.0(14) . . . . ?
C22 C23 C24 C19 -0.8(13) . . . . ?
C20 C19 C24 C23 0.6(12) . . . . ?
C18 C19 C24 C23 178.6(8) . . . . ?
C28A N1 C25A C26 71.6(13) . . . . ?
C27A N1 C25A C26 -164.5(10) . . . . ?
Zn1 N1 C25A C26 -48.5(10) . . . . ?
C27B N1 C25B C26 -90(3) . . . . ?
C28B N1 C25B C26 157(2) . . . . ?
Zn1 N1 C25B C26 44.3(18) . . . . ?
N1 C25A C26 N2 56.7(13) . . . . ?
N1 C25B C26 N2 -50(2) . . . . ?
C25A C26 N2 C29 89.2(12) . . . . ?
C25B C26 N2 C29 144.7(14) . . . . ?
C25A C26 N2 C30 -150.2(11) . . . . ?
C25B C26 N2 C30 -94.7(16) . . . . ?
C25A C26 N2 Zn1 -29.8(11) . . . . ?
C25B C26 N2 Zn1 25.7(15) . . . . ?
Zn2 O3 C31 C36 175.1(5) . . . . ?
Zn2 O3 C31 C32 -6.9(12) . . . . ?
O3 C31 C32 C33 -179.9(8) . . . . ?
C36 C31 C32 C33 -2.0(13) . . . . ?
C31 C32 C33 C34 0.5(14) . . . . ?
C32 C33 C34 C35 1.2(14) . . . . ?
C33 C34 C35 C36 -1.4(13) . . . . ?
O3 C31 C36 C35 179.7(7) . . . . ?
C32 C31 C36 C35 1.7(12) . . . . ?
O3 C31 C36 C37 -1.8(11) . . . . ?
C32 C31 C36 C37 -179.7(8) . . . . ?
C34 C35 C36 C31 -0.1(12) . . . . ?
C34 C35 C36 C37 -178.7(7) . . . . ?
C31 C36 C37 C42 44.0(11) . . . . ?
C35 C36 C37 C42 -137.5(8) . . . . ?
C31 C36 C37 C38 -136.6(8) . . . . ?
C35 C36 C37 C38 42.0(10) . . . . ?
C42 C37 C38 C39 1.9(11) . . . . ?
C36 C37 C38 C39 -177.6(7) . . . . ?
C37 C38 C39 C40 -2.4(12) . . . . ?
C38 C39 C40 C41 1.9(13) . . . . ?
C39 C40 C41 C42 -0.9(13) . . . . ?
C40 C41 C42 C37 0.5(13) . . . . ?
C38 C37 C42 C41 -0.9(11) . . . . ?
C36 C37 C42 C41 178.5(7) . . . . ?
Zn2 O4 C43 C44 -92.8(7) . . . . ?
Zn2 O4 C43 C48 91.7(8) . . . . ?
O4 C43 C44 C45 -174.1(6) . . . . ?
C48 C43 C44 C45 1.4(11) . . . . ?
C43 C44 C45 C46 -2.7(12) . . . . ?
C44 C45 C46 C47 2.5(12) . . . . ?
C45 C46 C47 C48 -0.8(12) . . . . ?
O4 C43 C48 C47 175.6(6) . . . . ?
C44 C43 C48 C47 0.2(10) . . . . ?
O4 C43 C48 C49 -0.7(10) . . . . ?
C44 C43 C48 C49 -176.1(7) . . . . ?
C46 C47 C48 C43 -0.5(10) . . . . ?
C46 C47 C48 C49 176.0(7) . . . . ?
C43 C48 C49 C50 125.8(8) . . . . ?
C47 C48 C49 C50 -50.5(10) . . . . ?
C43 C48 C49 C54 -56.4(10) . . . . ?
C47 C48 C49 C54 127.2(7) . . . . ?
C54 C49 C50 C51 -0.2(12) . . . . ?
C48 C49 C50 C51 177.6(8) . . . . ?
C49 C50 C51 C52 -0.3(14) . . . . ?
C50 C51 C52 C53 0.0(13) . . . . ?
C51 C52 C53 C54 0.7(13) . . . . ?
C52 C53 C54 C49 -1.2(12) . . . . ?
C50 C49 C54 C53 0.9(11) . . . . ?
C48 C49 C54 C53 -176.9(7) . . . . ?
C57 N3 C55A C56A -153.3(19) . . . . ?
C58 N3 C55A C56A 84(2) . . . . ?
Zn2 N3 C55A C56A -35(3) . . . . ?
N3 C55A C56A N4 60(3) . . . . ?
C57 N3 C55B C56B -96(4) . . . . ?
C58 N3 C55B C56B 146(3) . . . . ?
Zn2 N3 C55B C56B 27(5) . . . . ?
N3 C55B C56B N4 -53(5) . . . . ?
C55A C56A N4 C59A 78(2) . . . . ?
C55A C56A N4 C60A -163.7(16) . . . . ?
C55A C56A N4 Zn2 -47.9(17) . . . . ?
C55B C56B N4 C60B -71(3) . . . . ?
C55B C56B N4 C59B 163(2) . . . . ?
C55B C56B N4 Zn2 48(2) . . . . ?
O5 C61 C62 C63 -176.6(9) . . . . ?
C66 C61 C62 C63 2.1(15) . . . . ?
C61 C62 C63 C64 -2.9(15) . . . . ?
C62 C63 C64 C65 1.8(15) . . . . ?
C63 C64 C65 C66 -0.1(16) . . . . ?
C64 C65 C66 C61 -0.6(14) . . . . ?
C64 C65 C66 C67 -179.9(9) . . . . ?
O5 C61 C66 C65 178.4(8) . . . . ?
C62 C61 C66 C65 -0.4(14) . . . . ?
O5 C61 C66 C67 -2.3(13) . . . . ?
C62 C61 C66 C67 178.9(9) . . . . ?
C65 C66 C67 C72 132.2(9) . . . . ?
C61 C66 C67 C72 -47.1(13) . . . . ?
C65 C66 C67 C68 -48.3(13) . . . . ?
C61 C66 C67 C68 132.4(9) . . . . ?
C72 C67 C68 C69 0.4(14) . . . . ?
C66 C67 C68 C69 -179.1(9) . . . . ?
C67 C68 C69 C70 0.8(16) . . . . ?
C68 C69 C70 C71 -1.1(15) . . . . ?
C69 C70 C71 C72 0.1(14) . . . . ?
C70 C71 C72 C67 1.1(14) . . . . ?
C68 C67 C72 C71 -1.4(14) . . . . ?
C66 C67 C72 C71 178.1(8) . . . . ?
O6 C73 C74 C75 -177.1(9) . . . . ?
C78 C73 C74 C75 1.4(15) . . . . ?
C73 C74 C75 C76 -1.1(15) . . . . ?
C74 C75 C76 C77 0.6(15) . . . . ?
C75 C76 C77 C78 -0.4(16) . . . . ?
O6 C73 C78 C77 177.4(8) . . . . ?
C74 C73 C78 C77 -1.1(14) . . . . ?
O6 C73 C78 C79 -3.3(13) . . . . ?
C74 C73 C78 C79 178.2(9) . . . . ?
C76 C77 C78 C73 0.6(15) . . . . ?
C76 C77 C78 C79 -178.7(10) . . . . ?
C73 C78 C79 C84 -47.5(14) . . . . ?
C77 C78 C79 C84 131.8(10) . . . . ?
C73 C78 C79 C80 133.3(10) . . . . ?
C77 C78 C79 C80 -47.4(14) . . . . ?
C84 C79 C80 C81 0.3(15) . . . . ?
C78 C79 C80 C81 179.5(10) . . . . ?
C79 C80 C81 C82 0.7(17) . . . . ?
C80 C81 C82 C83 -2.1(17) . . . . ?
C81 C82 C83 C84 2.4(16) . . . . ?
C80 C79 C84 C83 0.0(15) . . . . ?
C78 C79 C84 C83 -179.1(9) . . . . ?
C82 C83 C84 C79 -1.4(16) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C25A H25A O5 0.99 2.53 3.442(13) 153.1 2_675
C27A H27B O5 0.98 2.54 3.445(19) 152.8 2_675
C59A H59A O6 0.98 2.48 3.227(19) 132.4 .
C56B H56D O6 0.99 2.53 3.447(19) 153.3 .
C57 H57C O6 0.98 2.51 3.454(12) 160.9 .
O5 H5A O1 0.84 1.79 2.606(7) 162.5 2_675
O6 H6 O4 0.84 1.75 2.583(7) 168.1 .

_refine_diff_density_max         2.088
_refine_diff_density_min         -1.283
_refine_diff_density_rms         0.161

####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1865820'
loop_
_audit_author_name
_audit_author_address
'Rafal Petrus'
;Wroclaw University of Science and Technology
Poland
;
_audit_update_record             
;
2019-03-29 deposited with the CCDC.	2019-05-09 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         'C30 H34 N2 O2 Zn, 0.5(C6 H14)'
_chemical_formula_sum            'C33 H41 N2 O2 Zn'
_chemical_formula_weight         563.05

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

_space_group_crystal_system      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                   9.552(3)
_cell_length_b                   11.195(5)
_cell_length_c                   15.144(6)
_cell_angle_alpha                79.46(3)
_cell_angle_beta                 75.77(3)
_cell_angle_gamma                69.23(4)
_cell_volume                     1459.5(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5018
_cell_measurement_theta_min      3.1660
_cell_measurement_theta_max      28.6310

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_F_000             598
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.490
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.873
_shelx_estimated_absorpt_T_min   0.674
_shelx_estimated_absorpt_T_max   0.918
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.765
_exptl_absorpt_correction_T_max  0.935
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'KUMA KM4 CCD κ-geometry diffractometer'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10823
_diffrn_reflns_av_unetI/netI     0.0675
_diffrn_reflns_av_R_equivalents  0.0429
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.939
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measured_fraction_theta_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_point_group_measured_fraction_full 0.972
_reflns_number_total             5585
_reflns_number_gt                4596
_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       'CrysAlis PRO (Agilent, 2011)'
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2011)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2011)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'DIAMOND  (Brandenburg, 2007)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0527P)²+0.1259P] 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         5585
_refine_ls_number_parameters     348
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0630
_refine_ls_R_factor_gt           0.0479
_refine_ls_wR_factor_ref         0.1166
_refine_ls_wR_factor_gt          0.1076
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.062
_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 0.30488(4) 0.29144(3) 0.43013(2) 0.01845(12) Uani 1 1 d . . . . .
O1 O 0.1104(2) 0.2992(2) 0.41749(13) 0.0238(5) Uani 1 1 d . . . . .
C1 C 0.0220(3) 0.2397(3) 0.4786(2) 0.0194(6) Uani 1 1 d . . . . .
C2 C -0.1162(3) 0.2439(3) 0.4588(2) 0.0218(6) Uani 1 1 d . . . . .
H2 H -0.1456 0.2887 0.4031 0.026 Uiso 1 1 calc R U . . .
C3 C -0.2098(3) 0.1825(3) 0.5206(2) 0.0250(7) Uani 1 1 d . . . . .
H3 H -0.3029 0.1860 0.5066 0.030 Uiso 1 1 calc R U . . .
C4 C -0.1696(3) 0.1168(3) 0.6017(2) 0.0232(7) Uani 1 1 d . . . . .
H4 H -0.2335 0.0735 0.6424 0.028 Uiso 1 1 calc R U . . .
C5 C -0.0348(3) 0.1138(3) 0.6239(2) 0.0207(6) Uani 1 1 d . . . . .
C6 C 0.0588(3) 0.1754(3) 0.5619(2) 0.0197(6) Uani 1 1 d . . . . .
H6 H 0.1506 0.1734 0.5769 0.024 Uiso 1 1 calc R U . . .
C7 C 0.0044(3) 0.0508(3) 0.7140(2) 0.0212(6) Uani 1 1 d . . . . .
C8 C -0.0146(3) -0.0686(3) 0.7492(2) 0.0258(7) Uani 1 1 d . . . . .
H8 H -0.0516 -0.1097 0.7147 0.031 Uiso 1 1 calc R U . . .
C9 C 0.0198(4) -0.1272(3) 0.8335(2) 0.0303(8) Uani 1 1 d . . . . .
H9 H 0.0063 -0.2081 0.8565 0.036 Uiso 1 1 calc R U . . .
C10 C 0.0739(3) -0.0682(3) 0.8847(2) 0.0318(8) Uani 1 1 d . . . . .
H10 H 0.0962 -0.1081 0.9429 0.038 Uiso 1 1 calc R U . . .
C11 C 0.0953(3) 0.0488(3) 0.8504(2) 0.0297(7) Uani 1 1 d . . . . .
H11 H 0.1338 0.0890 0.8847 0.036 Uiso 1 1 calc R U . . .
C12 C 0.0602(3) 0.1078(3) 0.7653(2) 0.0242(7) Uani 1 1 d . . . . .
H12 H 0.0747 0.1883 0.7423 0.029 Uiso 1 1 calc R U . . .
O2 O 0.3895(2) 0.24601(19) 0.53748(13) 0.0209(5) Uani 1 1 d . . . . .
C13 C 0.3271(3) 0.3002(3) 0.61501(19) 0.0175(6) Uani 1 1 d . . . . .
C14 C 0.1967(3) 0.4089(3) 0.6250(2) 0.0223(7) Uani 1 1 d . . . . .
H14 H 0.1478 0.4472 0.5744 0.027 Uiso 1 1 calc R U . . .
C15 C 0.1378(3) 0.4617(3) 0.7075(2) 0.0236(7) Uani 1 1 d . . . . .
H15 H 0.0495 0.5360 0.7124 0.028 Uiso 1 1 calc R U . . .
C16 C 0.2052(3) 0.4084(3) 0.7832(2) 0.0245(7) Uani 1 1 d . . . . .
H16 H 0.1630 0.4455 0.8395 0.029 Uiso 1 1 calc R U . . .
C17 C 0.3361(3) 0.2994(3) 0.77594(19) 0.0193(6) Uani 1 1 d . . . . .
C18 C 0.3946(3) 0.2480(3) 0.69260(19) 0.0187(6) Uani 1 1 d . . . . .
H18 H 0.4838 0.1745 0.6876 0.022 Uiso 1 1 calc R U . . .
C19 C 0.4115(3) 0.2414(3) 0.8552(2) 0.0205(6) Uani 1 1 d . . . . .
C20 C 0.3277(4) 0.2359(3) 0.9442(2) 0.0273(7) Uani 1 1 d . . . . .
H20 H 0.2194 0.2694 0.9545 0.033 Uiso 1 1 calc R U . . .
C21 C 0.3988(4) 0.1827(3) 1.0181(2) 0.0311(8) Uani 1 1 d . . . . .
H21 H 0.3393 0.1789 1.0782 0.037 Uiso 1 1 calc R U . . .
C22 C 0.5558(4) 0.1353(3) 1.0048(2) 0.0313(8) Uani 1 1 d . . . . .
H22 H 0.6044 0.1000 1.0558 0.038 Uiso 1 1 calc R U . . .
C23 C 0.6427(4) 0.1391(3) 0.9171(2) 0.0284(7) Uani 1 1 d . . . . .
H23 H 0.7509 0.1058 0.9078 0.034 Uiso 1 1 calc R U . . .
C24 C 0.5717(3) 0.1913(3) 0.8432(2) 0.0234(7) Uani 1 1 d . . . . .
H24 H 0.6321 0.1934 0.7832 0.028 Uiso 1 1 calc R U . . .
N1 N 0.3654(3) 0.4465(2) 0.35166(16) 0.0194(5) Uani 1 1 d . . . . .
C25 C 0.4695(4) 0.3933(3) 0.2679(2) 0.0290(7) Uani 1 1 d . . . . .
H25A H 0.5354 0.4470 0.2402 0.035 Uiso 1 1 calc R U . . .
H25B H 0.4086 0.3959 0.2228 0.035 Uiso 1 1 calc R U . . .
C26 C 0.5688(4) 0.2560(3) 0.2887(2) 0.0294(7) Uani 1 1 d . . . . .
H26A H 0.6323 0.2212 0.2310 0.035 Uiso 1 1 calc R U . . .
H26B H 0.6380 0.2542 0.3284 0.035 Uiso 1 1 calc R U . . .
N2 N 0.4725(3) 0.1751(2) 0.33538(16) 0.0195(5) Uani 1 1 d . . . . .
C27 C 0.2348(4) 0.5553(3) 0.3277(2) 0.0323(8) Uani 1 1 d . . . . .
H27A H 0.2718 0.6201 0.2856 0.048 Uiso 1 1 calc R U . . .
H27B H 0.1706 0.5932 0.3835 0.048 Uiso 1 1 calc R U . . .
H27C H 0.1748 0.5252 0.2982 0.048 Uiso 1 1 calc R U . . .
C28 C 0.4471(4) 0.4905(3) 0.4036(2) 0.0304(8) Uani 1 1 d . . . . .
H28A H 0.4859 0.5569 0.3651 0.046 Uiso 1 1 calc R U . . .
H28B H 0.5327 0.4177 0.4214 0.046 Uiso 1 1 calc R U . . .
H28C H 0.3768 0.5260 0.4586 0.046 Uiso 1 1 calc R U . . .
C29 C 0.4021(4) 0.1440(3) 0.2695(2) 0.0318(8) Uani 1 1 d . . . . .
H29A H 0.4825 0.0946 0.2233 0.048 Uiso 1 1 calc R U . . .
H29B H 0.3408 0.2238 0.2393 0.048 Uiso 1 1 calc R U . . .
H29C H 0.3365 0.0931 0.3022 0.048 Uiso 1 1 calc R U . . .
C30 C 0.5666(4) 0.0541(3) 0.3782(2) 0.0301(7) Uani 1 1 d . . . . .
H30A H 0.6468 0.0071 0.3308 0.045 Uiso 1 1 calc R U . . .
H30B H 0.5023 0.0017 0.4098 0.045 Uiso 1 1 calc R U . . .
H30C H 0.6135 0.0731 0.4224 0.045 Uiso 1 1 calc R U . . .
C31 C 0.1359(4) 0.5942(5) 0.0359(3) 0.0599(13) Uani 1 1 d . . . . .
H31A H 0.1298 0.5116 0.0685 0.090 Uiso 1 1 calc R U . . .
H31B H 0.0583 0.6295 -0.0023 0.090 Uiso 1 1 calc R U . . .
H31C H 0.1180 0.6541 0.0804 0.090 Uiso 1 1 calc R U . . .
C32 C 0.2936(4) 0.5749(4) -0.0243(2) 0.0348(8) Uani 1 1 d . . . . .
H32A H 0.3074 0.5204 -0.0725 0.042 Uiso 1 1 calc R U . . .
H32B H 0.3005 0.6593 -0.0549 0.042 Uiso 1 1 calc R U . . .
C33 C 0.4209(3) 0.5126(3) 0.0292(2) 0.0286(7) Uani 1 1 d . . . . .
H33A H 0.4087 0.5689 0.0759 0.034 Uiso 1 1 calc R U . . .
H33B H 0.4108 0.4301 0.0620 0.034 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 1.884(2) . ?
Zn1 O2 1.899(2) . ?
Zn1 N1 2.093(2) . ?
Zn1 N2 2.096(3) . ?
O1 C1 1.342(3) . ?
C1 C6 1.393(4) . ?
C1 C2 1.407(4) . ?
C2 C3 1.392(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.378(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.397(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.394(4) . ?
C5 C7 1.486(4) . ?
C6 H6 0.9500 . ?
C7 C12 1.387(4) . ?
C7 C8 1.402(4) . ?
C8 C9 1.384(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.389(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.385(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.398(4) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
O2 C13 1.327(3) . ?
C13 C14 1.398(4) . ?
C13 C18 1.412(4) . ?
C14 C15 1.385(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.387(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.402(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.389(4) . ?
C17 C19 1.479(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.392(4) . ?
C19 C24 1.407(4) . ?
C20 C21 1.382(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.377(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.385(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.380(4) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
N1 C27 1.467(4) . ?
N1 C28 1.478(4) . ?
N1 C25 1.480(4) . ?
C25 C26 1.515(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 N2 1.485(4) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
N2 C30 1.471(4) . ?
N2 C29 1.480(4) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.520(5) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.517(4) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C33 1.510(6) 2_665 ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 O2 128.62(9) . . ?
O1 Zn1 N1 110.57(9) . . ?
O2 Zn1 N1 109.60(9) . . ?
O1 Zn1 N2 109.25(10) . . ?
O2 Zn1 N2 103.63(9) . . ?
N1 Zn1 N2 86.83(10) . . ?
C1 O1 Zn1 123.64(18) . . ?
O1 C1 C6 123.3(2) . . ?
O1 C1 C2 118.8(3) . . ?
C6 C1 C2 117.9(3) . . ?
C3 C2 C1 120.1(3) . . ?
C3 C2 H2 119.9 . . ?
C1 C2 H2 119.9 . . ?
C4 C3 C2 121.1(3) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C3 C4 C5 119.9(3) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C6 C5 C4 118.9(3) . . ?
C6 C5 C7 120.7(3) . . ?
C4 C5 C7 120.3(3) . . ?
C1 C6 C5 122.1(3) . . ?
C1 C6 H6 119.0 . . ?
C5 C6 H6 119.0 . . ?
C12 C7 C8 118.3(3) . . ?
C12 C7 C5 121.2(3) . . ?
C8 C7 C5 120.5(3) . . ?
C9 C8 C7 120.8(3) . . ?
C9 C8 H8 119.6 . . ?
C7 C8 H8 119.6 . . ?
C8 C9 C10 120.3(3) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 H9 119.9 . . ?
C11 C10 C9 119.7(3) . . ?
C11 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
C10 C11 C12 119.9(3) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C7 C12 C11 121.0(3) . . ?
C7 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
C13 O2 Zn1 125.56(18) . . ?
O2 C13 C14 123.7(3) . . ?
O2 C13 C18 119.5(3) . . ?
C14 C13 C18 116.8(3) . . ?
C15 C14 C13 121.0(3) . . ?
C15 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
C14 C15 C16 121.3(3) . . ?
C14 C15 H15 119.3 . . ?
C16 C15 H15 119.3 . . ?
C15 C16 C17 119.4(3) . . ?
C15 C16 H16 120.3 . . ?
C17 C16 H16 120.3 . . ?
C18 C17 C16 118.7(3) . . ?
C18 C17 C19 120.7(3) . . ?
C16 C17 C19 120.6(3) . . ?
C17 C18 C13 122.8(3) . . ?
C17 C18 H18 118.6 . . ?
C13 C18 H18 118.6 . . ?
C20 C19 C24 117.4(3) . . ?
C20 C19 C17 121.6(3) . . ?
C24 C19 C17 121.0(3) . . ?
C21 C20 C19 121.4(3) . . ?
C21 C20 H20 119.3 . . ?
C19 C20 H20 119.3 . . ?
C22 C21 C20 120.2(3) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C21 C22 C23 120.0(3) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C24 C23 C22 119.9(3) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C23 C24 C19 121.2(3) . . ?
C23 C24 H24 119.4 . . ?
C19 C24 H24 119.4 . . ?
C27 N1 C28 109.0(2) . . ?
C27 N1 C25 110.4(2) . . ?
C28 N1 C25 110.3(2) . . ?
C27 N1 Zn1 113.79(19) . . ?
C28 N1 Zn1 108.46(18) . . ?
C25 N1 Zn1 104.84(17) . . ?
N1 C25 C26 111.5(2) . . ?
N1 C25 H25A 109.3 . . ?
C26 C25 H25A 109.3 . . ?
N1 C25 H25B 109.3 . . ?
C26 C25 H25B 109.3 . . ?
H25A C25 H25B 108.0 . . ?
N2 C26 C25 110.3(2) . . ?
N2 C26 H26A 109.6 . . ?
C25 C26 H26A 109.6 . . ?
N2 C26 H26B 109.6 . . ?
C25 C26 H26B 109.6 . . ?
H26A C26 H26B 108.1 . . ?
C30 N2 C29 108.5(2) . . ?
C30 N2 C26 109.7(2) . . ?
C29 N2 C26 111.0(2) . . ?
C30 N2 Zn1 113.47(19) . . ?
C29 N2 Zn1 110.68(19) . . ?
C26 N2 Zn1 103.45(18) . . ?
N1 C27 H27A 109.5 . . ?
N1 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
N1 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N1 C28 H28A 109.5 . . ?
N1 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
N1 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N2 C29 H29A 109.5 . . ?
N2 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
N2 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N2 C30 H30A 109.5 . . ?
N2 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
N2 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C32 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 C31 112.7(3) . . ?
C33 C32 H32A 109.1 . . ?
C31 C32 H32A 109.1 . . ?
C33 C32 H32B 109.1 . . ?
C31 C32 H32B 109.1 . . ?
H32A C32 H32B 107.8 . . ?
C33 C33 C32 113.9(3) 2_665 . ?
C33 C33 H33A 108.8 2_665 . ?
C32 C33 H33A 108.8 . . ?
C33 C33 H33B 108.8 2_665 . ?
C32 C33 H33B 108.8 . . ?
H33A C33 H33B 107.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 Zn1 O1 C1 -19.2(3) . . . . ?
N1 Zn1 O1 C1 -158.5(2) . . . . ?
N2 Zn1 O1 C1 107.6(2) . . . . ?
Zn1 O1 C1 C6 6.0(4) . . . . ?
Zn1 O1 C1 C2 -175.2(2) . . . . ?
O1 C1 C2 C3 179.7(3) . . . . ?
C6 C1 C2 C3 -1.5(4) . . . . ?
C1 C2 C3 C4 0.0(5) . . . . ?
C2 C3 C4 C5 1.6(5) . . . . ?
C3 C4 C5 C6 -1.6(4) . . . . ?
C3 C4 C5 C7 175.9(3) . . . . ?
O1 C1 C6 C5 -179.7(3) . . . . ?
C2 C1 C6 C5 1.5(4) . . . . ?
C4 C5 C6 C1 0.1(5) . . . . ?
C7 C5 C6 C1 -177.4(3) . . . . ?
C6 C5 C7 C12 41.3(4) . . . . ?
C4 C5 C7 C12 -136.1(3) . . . . ?
C6 C5 C7 C8 -138.7(3) . . . . ?
C4 C5 C7 C8 43.8(4) . . . . ?
C12 C7 C8 C9 0.7(4) . . . . ?
C5 C7 C8 C9 -179.2(3) . . . . ?
C7 C8 C9 C10 0.0(5) . . . . ?
C8 C9 C10 C11 -0.9(5) . . . . ?
C9 C10 C11 C12 1.0(5) . . . . ?
C8 C7 C12 C11 -0.6(4) . . . . ?
C5 C7 C12 C11 179.3(3) . . . . ?
C10 C11 C12 C7 -0.2(4) . . . . ?
O1 Zn1 O2 C13 -54.9(2) . . . . ?
N1 Zn1 O2 C13 84.7(2) . . . . ?
N2 Zn1 O2 C13 176.2(2) . . . . ?
Zn1 O2 C13 C14 -7.3(4) . . . . ?
Zn1 O2 C13 C18 173.44(18) . . . . ?
O2 C13 C14 C15 -179.4(2) . . . . ?
C18 C13 C14 C15 -0.1(4) . . . . ?
C13 C14 C15 C16 -0.4(4) . . . . ?
C14 C15 C16 C17 0.4(4) . . . . ?
C15 C16 C17 C18 0.0(4) . . . . ?
C15 C16 C17 C19 179.3(3) . . . . ?
C16 C17 C18 C13 -0.5(4) . . . . ?
C19 C17 C18 C13 -179.7(3) . . . . ?
O2 C13 C18 C17 179.9(2) . . . . ?
C14 C13 C18 C17 0.5(4) . . . . ?
C18 C17 C19 C20 -143.6(3) . . . . ?
C16 C17 C19 C20 37.1(4) . . . . ?
C18 C17 C19 C24 37.3(4) . . . . ?
C16 C17 C19 C24 -141.9(3) . . . . ?
C24 C19 C20 C21 -0.3(5) . . . . ?
C17 C19 C20 C21 -179.4(3) . . . . ?
C19 C20 C21 C22 0.9(5) . . . . ?
C20 C21 C22 C23 -1.0(5) . . . . ?
C21 C22 C23 C24 0.5(5) . . . . ?
C22 C23 C24 C19 0.1(5) . . . . ?
C20 C19 C24 C23 -0.2(5) . . . . ?
C17 C19 C24 C23 178.9(3) . . . . ?
C27 N1 C25 C26 -158.5(3) . . . . ?
C28 N1 C25 C26 81.0(3) . . . . ?
Zn1 N1 C25 C26 -35.6(3) . . . . ?
N1 C25 C26 N2 55.6(3) . . . . ?
C25 C26 N2 C30 -164.0(3) . . . . ?
C25 C26 N2 C29 76.1(3) . . . . ?
C25 C26 N2 Zn1 -42.6(3) . . . . ?
C31 C32 C33 C33 177.8(4) . . . 2_665 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C6 H6 O2 0.95 2.59 3.439(4) 149.4 .

_refine_diff_density_max         0.495
_refine_diff_density_min         -0.577
_refine_diff_density_rms         0.085

####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1865822'
loop_
_audit_author_name
_audit_author_address
'Rafal Petrus'
;Wroclaw University of Science and Technology
Poland
;
_audit_update_record             
;
2019-03-29 deposited with the CCDC.	2019-05-09 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         'C30 H34 N2 O2 Zn'
_chemical_formula_sum            'C30 H34 N2 O2 Zn'
_chemical_formula_weight         519.96

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

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

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

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

_cell_length_a                   9.182(3)
_cell_length_b                   12.106(4)
_cell_length_c                   12.576(4)
_cell_angle_alpha                90
_cell_angle_beta                 108.90(3)
_cell_angle_gamma                90
_cell_volume                     1322.5(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4926
_cell_measurement_theta_min      2.8809
_cell_measurement_theta_max      28.5833

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_F_000             548
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.710
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.250
_exptl_absorpt_coefficient_mu    0.957
_shelx_estimated_absorpt_T_min   0.550
_shelx_estimated_absorpt_T_max   0.796
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.650
_exptl_absorpt_correction_T_max  0.843
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'KUMA KM4 CCD κ-geometry diffractometer'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6429
_diffrn_reflns_av_unetI/netI     0.0346
_diffrn_reflns_av_R_equivalents  0.0258
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.886
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measured_fraction_theta_full 0.952
_diffrn_reflns_Laue_measured_fraction_max 0.948
_diffrn_reflns_Laue_measured_fraction_full 0.952
_diffrn_reflns_point_group_measured_fraction_max 0.776
_diffrn_reflns_point_group_measured_fraction_full 0.780
_reflns_number_total             3828
_reflns_number_gt                3382
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.558
_reflns_Friedel_fraction_max     0.586
_reflns_Friedel_fraction_full    0.590

_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       'CrysAlis PRO (Agilent, 2011)'
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2011)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2011)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'DIAMOND  (Brandenburg, 2007)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0651P)²] 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_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.000(17)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         3828
_refine_ls_number_parameters     345
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0410
_refine_ls_R_factor_gt           0.0346
_refine_ls_wR_factor_ref         0.0912
_refine_ls_wR_factor_gt          0.0888
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_restrained_S_all      1.010
_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 0.19514(5) 0.17909(5) -0.00511(4) 0.02676(15) Uani 1 1 d . . . . .
O1 O 0.3857(4) 0.1258(3) 0.0946(3) 0.0357(8) Uani 1 1 d . . . . .
C1 C 0.3938(5) 0.0283(4) 0.1444(4) 0.0303(11) Uani 1 1 d . . . . .
C2 C 0.2891(5) -0.0579(5) 0.1024(4) 0.0328(11) Uani 1 1 d . . . . .
H2 H 0.2047 -0.0461 0.0358 0.039 Uiso 1 1 calc R U . . .
C3 C 0.3046(5) -0.1589(4) 0.1545(4) 0.0298(10) Uani 1 1 d . . . . .
H3 H 0.2315 -0.2152 0.1227 0.036 Uiso 1 1 calc R U . . .
C4 C 0.4257(5) -0.1808(4) 0.2535(4) 0.0273(11) Uani 1 1 d . . . . .
C5 C 0.5294(5) -0.0948(4) 0.2974(4) 0.0359(12) Uani 1 1 d . . . . .
H5 H 0.6128 -0.1066 0.3647 0.043 Uiso 1 1 calc R U . . .
C6 C 0.5132(5) 0.0074(4) 0.2447(4) 0.0347(12) Uani 1 1 d . . . . .
H6 H 0.5848 0.0644 0.2774 0.042 Uiso 1 1 calc R U . . .
C7 C 0.4436(5) -0.2903(4) 0.3101(4) 0.0304(12) Uani 1 1 d . . . . .
C8 C 0.3866(6) -0.3876(5) 0.2514(5) 0.0352(12) Uani 1 1 d . . . . .
H8 H 0.3355 -0.3843 0.1726 0.042 Uiso 1 1 calc R U . . .
C9 C 0.4030(6) -0.4882(5) 0.3055(5) 0.0422(14) Uani 1 1 d . . . . .
H9 H 0.3616 -0.5528 0.2637 0.051 Uiso 1 1 calc R U . . .
C10 C 0.4782(7) -0.4963(5) 0.4187(5) 0.0487(15) Uani 1 1 d . . . . .
H10 H 0.4886 -0.5658 0.4554 0.058 Uiso 1 1 calc R U . . .
C11 C 0.5380(7) -0.4029(5) 0.4780(5) 0.0583(18) Uani 1 1 d . . . . .
H11 H 0.5925 -0.4081 0.5562 0.070 Uiso 1 1 calc R U . . .
C12 C 0.5198(6) -0.3003(4) 0.4250(4) 0.0467(16) Uani 1 1 d . . . . .
H12 H 0.5602 -0.2362 0.4681 0.056 Uiso 1 1 calc R U . . .
O2 O 0.0046(3) 0.1704(4) 0.0260(2) 0.0292(7) Uani 1 1 d . . . . .
C13 C -0.0030(5) 0.2043(3) 0.1235(4) 0.0272(11) Uani 1 1 d . . . . .
C14 C -0.1479(5) 0.2146(4) 0.1404(4) 0.0284(11) Uani 1 1 d . . . . .
H14 H -0.2382 0.1923 0.0822 0.034 Uiso 1 1 calc R U . . .
C15 C -0.1612(5) 0.2564(4) 0.2392(4) 0.0267(10) Uani 1 1 d . . . . .
H15 H -0.2602 0.2620 0.2473 0.032 Uiso 1 1 calc R U . . .
C16 C -0.0309(5) 0.2910(4) 0.3283(4) 0.0267(10) Uani 1 1 d . . . . .
C17 C 0.1118(5) 0.2766(4) 0.3144(4) 0.0316(12) Uani 1 1 d . . . . .
H17 H 0.2017 0.2964 0.3742 0.038 Uiso 1 1 calc R U . . .
C18 C 0.1277(5) 0.2339(4) 0.2150(4) 0.0297(10) Uani 1 1 d . . . . .
H18 H 0.2276 0.2248 0.2091 0.036 Uiso 1 1 calc R U . . .
C19 C -0.0463(6) 0.3453(5) 0.4299(4) 0.0279(12) Uani 1 1 d . . . . .
C20 C -0.1592(6) 0.3147(4) 0.4764(4) 0.0321(11) Uani 1 1 d . . . . .
H20 H -0.2244 0.2537 0.4461 0.039 Uiso 1 1 calc R U . . .
C21 C -0.1771(6) 0.3728(5) 0.5667(4) 0.0397(13) Uani 1 1 d . . . . .
H21 H -0.2552 0.3515 0.5970 0.048 Uiso 1 1 calc R U . . .
C22 C -0.0831(7) 0.4608(5) 0.6127(5) 0.0473(15) Uani 1 1 d . . . . .
H22 H -0.0971 0.5006 0.6738 0.057 Uiso 1 1 calc R U . . .
C23 C 0.0316(8) 0.4908(5) 0.5699(5) 0.0435(17) Uani 1 1 d . . . . .
H23 H 0.0972 0.5513 0.6015 0.052 Uiso 1 1 calc R U . . .
C24 C 0.0512(6) 0.4329(4) 0.4809(4) 0.0350(12) Uani 1 1 d . . . . .
H24 H 0.1326 0.4529 0.4535 0.042 Uiso 1 1 calc R U . . .
N1 N 0.1542(4) 0.1415(3) -0.1734(4) 0.0324(10) Uani 1 1 d . . . . .
N2 N 0.2385(4) 0.3414(3) -0.0413(3) 0.0295(9) Uani 1 1 d . . . . .
C25A C 0.2080(11) 0.2465(6) -0.2181(6) 0.0332(18) Uani 0.756(12) 1 d . . P A 1
H25A H 0.3206 0.2425 -0.2028 0.040 Uiso 0.756(12) 1 calc R U P A 1
H25B H 0.1580 0.2504 -0.3006 0.040 Uiso 0.756(12) 1 calc R U P A 1
C26A C 0.1713(11) 0.3478(7) -0.1664(6) 0.036(2) Uani 0.756(12) 1 d . . P A 1
H26A H 0.0583 0.3567 -0.1882 0.043 Uiso 0.756(12) 1 calc R U P A 1
H26B H 0.2135 0.4130 -0.1940 0.043 Uiso 0.756(12) 1 calc R U P A 1
C27A C 0.2442(12) 0.0483(9) -0.1963(11) 0.035(2) Uani 0.756(12) 1 d . . P A 1
H27A H 0.3533 0.0583 -0.1534 0.052 Uiso 0.756(12) 1 calc R U P A 1
H27B H 0.2076 -0.0212 -0.1739 0.052 Uiso 0.756(12) 1 calc R U P A 1
H27C H 0.2311 0.0459 -0.2768 0.052 Uiso 0.756(12) 1 calc R U P A 1
C28A C -0.0123(9) 0.1274(9) -0.2381(7) 0.041(2) Uani 0.756(12) 1 d . . P A 1
H28A H -0.0707 0.1895 -0.2223 0.061 Uiso 0.756(12) 1 calc R U P A 1
H28B H -0.0260 0.1253 -0.3187 0.061 Uiso 0.756(12) 1 calc R U P A 1
H28C H -0.0495 0.0582 -0.2158 0.061 Uiso 0.756(12) 1 calc R U P A 1
C29A C 0.3997(13) 0.3721(9) -0.0008(7) 0.0300(19) Uani 0.756(12) 1 d . . P A 1
H29A H 0.4598 0.3184 -0.0275 0.045 Uiso 0.756(12) 1 calc R U P A 1
H29B H 0.4124 0.4458 -0.0290 0.045 Uiso 0.756(12) 1 calc R U P A 1
H29C H 0.4360 0.3730 0.0816 0.045 Uiso 0.756(12) 1 calc R U P A 1
C25B C 0.123(4) 0.238(2) -0.218(2) 0.0332(18) Uani 0.244(12) 1 d . . P A 2
H25C H 0.0245 0.2646 -0.2123 0.040 Uiso 0.244(12) 1 calc R U P A 2
H25D H 0.1129 0.2335 -0.2993 0.040 Uiso 0.244(12) 1 calc R U P A 2
C26B C 0.256(4) 0.322(2) -0.158(2) 0.042(8) Uani 0.244(12) 1 d . . P A 2
H26C H 0.3584 0.2902 -0.1500 0.050 Uiso 0.244(12) 1 calc R U P A 2
H26D H 0.2441 0.3920 -0.2002 0.050 Uiso 0.244(12) 1 calc R U P A 2
C27B C 0.287(4) 0.075(3) -0.184(4) 0.035(2) Uani 0.244(12) 1 d . . P A 2
H27D H 0.2931 0.0046 -0.1451 0.052 Uiso 0.244(12) 1 calc R U P A 2
H27E H 0.2722 0.0616 -0.2639 0.052 Uiso 0.244(12) 1 calc R U P A 2
H27F H 0.3831 0.1165 -0.1509 0.052 Uiso 0.244(12) 1 calc R U P A 2
C28B C 0.012(2) 0.065(3) -0.204(2) 0.039(6) Uani 0.244(12) 1 d . . P A 2
H28D H 0.0417 -0.0070 -0.1674 0.058 Uiso 0.244(12) 1 calc R U P A 2
H28E H -0.0675 0.0982 -0.1775 0.058 Uiso 0.244(12) 1 calc R U P A 2
H28F H -0.0281 0.0551 -0.2854 0.058 Uiso 0.244(12) 1 calc R U P A 2
C29B C 0.407(5) 0.370(4) 0.038(2) 0.0300(19) Uani 0.244(12) 1 d . . P A 2
H29D H 0.4809 0.3213 0.0195 0.045 Uiso 0.244(12) 1 calc R U P A 2
H29E H 0.4306 0.4470 0.0261 0.045 Uiso 0.244(12) 1 calc R U P A 2
H29F H 0.4136 0.3590 0.1163 0.045 Uiso 0.244(12) 1 calc R U P A 2
C30 C 0.1466(6) 0.4217(5) -0.0016(6) 0.0523(17) Uani 1 1 d . . . . .
H30A H 0.1861 0.4257 0.0807 0.078 Uiso 1 1 calc R U . . .
H30B H 0.0387 0.3980 -0.0258 0.078 Uiso 1 1 calc R U . . .
H30C H 0.1540 0.4946 -0.0332 0.078 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 1.906(3) . ?
Zn1 O2 1.915(3) . ?
Zn1 N1 2.076(4) . ?
Zn1 N2 2.085(4) . ?
O1 C1 1.327(6) . ?
C1 C6 1.401(7) . ?
C1 C2 1.401(7) . ?
C2 C3 1.372(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.399(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.398(7) . ?
C4 C7 1.488(7) . ?
C5 C6 1.388(7) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C12 1.392(7) . ?
C7 C8 1.399(7) . ?
C8 C9 1.380(8) . ?
C8 H8 0.9500 . ?
C9 C10 1.369(8) . ?
C9 H9 0.9500 . ?
C10 C11 1.368(9) . ?
C10 H10 0.9500 . ?
C11 C12 1.393(8) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
O2 C13 1.316(5) . ?
C13 C18 1.413(6) . ?
C13 C14 1.420(7) . ?
C14 C15 1.384(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.412(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.388(7) . ?
C16 C19 1.484(8) . ?
C17 C18 1.404(7) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.395(8) . ?
C19 C24 1.402(8) . ?
C20 C21 1.390(8) . ?
C20 H20 0.9500 . ?
C21 C22 1.375(9) . ?
C21 H21 0.9500 . ?
C22 C23 1.379(10) . ?
C22 H22 0.9500 . ?
C23 C24 1.380(8) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
N1 C25B 1.29(2) . ?
N1 C27A 1.481(12) . ?
N1 C28A 1.490(9) . ?
N1 C27B 1.50(4) . ?
N1 C25A 1.535(9) . ?
N1 C28B 1.54(2) . ?
N2 C29A 1.449(12) . ?
N2 C30 1.476(7) . ?
N2 C26A 1.494(8) . ?
N2 C26B 1.54(3) . ?
N2 C29B 1.58(4) . ?
C25A C26A 1.478(13) . ?
C25A H25A 0.9900 . ?
C25A H25B 0.9900 . ?
C26A H26A 0.9900 . ?
C26A H26B 0.9900 . ?
C27A H27A 0.9800 . ?
C27A H27B 0.9800 . ?
C27A H27C 0.9800 . ?
C28A H28A 0.9800 . ?
C28A H28B 0.9800 . ?
C28A H28C 0.9800 . ?
C29A H29A 0.9800 . ?
C29A H29B 0.9800 . ?
C29A H29C 0.9800 . ?
C25B C26B 1.58(4) . ?
C25B H25C 0.9900 . ?
C25B H25D 0.9900 . ?
C26B H26C 0.9900 . ?
C26B H26D 0.9900 . ?
C27B H27D 0.9800 . ?
C27B H27E 0.9800 . ?
C27B H27F 0.9800 . ?
C28B H28D 0.9800 . ?
C28B H28E 0.9800 . ?
C28B H28F 0.9800 . ?
C29B H29D 0.9800 . ?
C29B H29E 0.9800 . ?
C29B H29F 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 O2 123.49(14) . . ?
O1 Zn1 N1 114.91(15) . . ?
O2 Zn1 N1 108.68(14) . . ?
O1 Zn1 N2 105.28(15) . . ?
O2 Zn1 N2 110.38(19) . . ?
N1 Zn1 N2 88.19(17) . . ?
C1 O1 Zn1 120.7(3) . . ?
O1 C1 C6 119.6(4) . . ?
O1 C1 C2 123.9(4) . . ?
C6 C1 C2 116.5(5) . . ?
C3 C2 C1 122.1(4) . . ?
C3 C2 H2 119.0 . . ?
C1 C2 H2 119.0 . . ?
C2 C3 C4 121.6(4) . . ?
C2 C3 H3 119.2 . . ?
C4 C3 H3 119.2 . . ?
C5 C4 C3 117.0(5) . . ?
C5 C4 C7 121.2(4) . . ?
C3 C4 C7 121.8(4) . . ?
C6 C5 C4 121.4(4) . . ?
C6 C5 H5 119.3 . . ?
C4 C5 H5 119.3 . . ?
C5 C6 C1 121.5(5) . . ?
C5 C6 H6 119.3 . . ?
C1 C6 H6 119.3 . . ?
C12 C7 C8 116.8(5) . . ?
C12 C7 C4 121.0(4) . . ?
C8 C7 C4 122.2(4) . . ?
C9 C8 C7 121.4(5) . . ?
C9 C8 H8 119.3 . . ?
C7 C8 H8 119.3 . . ?
C10 C9 C8 120.9(5) . . ?
C10 C9 H9 119.5 . . ?
C8 C9 H9 119.5 . . ?
C11 C10 C9 119.0(6) . . ?
C11 C10 H10 120.5 . . ?
C9 C10 H10 120.5 . . ?
C10 C11 C12 120.8(5) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 H11 119.6 . . ?
C7 C12 C11 121.1(5) . . ?
C7 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
C13 O2 Zn1 120.0(3) . . ?
O2 C13 C18 123.4(4) . . ?
O2 C13 C14 120.1(4) . . ?
C18 C13 C14 116.5(4) . . ?
C15 C14 C13 121.7(4) . . ?
C15 C14 H14 119.1 . . ?
C13 C14 H14 119.1 . . ?
C14 C15 C16 121.5(4) . . ?
C14 C15 H15 119.2 . . ?
C16 C15 H15 119.2 . . ?
C17 C16 C15 117.0(5) . . ?
C17 C16 C19 121.4(4) . . ?
C15 C16 C19 121.5(4) . . ?
C16 C17 C18 122.2(4) . . ?
C16 C17 H17 118.9 . . ?
C18 C17 H17 118.9 . . ?
C17 C18 C13 120.8(4) . . ?
C17 C18 H18 119.6 . . ?
C13 C18 H18 119.6 . . ?
C20 C19 C24 117.4(5) . . ?
C20 C19 C16 122.3(5) . . ?
C24 C19 C16 120.3(5) . . ?
C21 C20 C19 120.6(5) . . ?
C21 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C22 C21 C20 120.8(5) . . ?
C22 C21 H21 119.6 . . ?
C20 C21 H21 119.6 . . ?
C21 C22 C23 119.6(6) . . ?
C21 C22 H22 120.2 . . ?
C23 C22 H22 120.2 . . ?
C22 C23 C24 120.0(6) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C23 C24 C19 121.6(6) . . ?
C23 C24 H24 119.2 . . ?
C19 C24 H24 119.2 . . ?
C27A N1 C28A 110.1(6) . . ?
C25B N1 C27B 121(2) . . ?
C27A N1 C25A 107.1(5) . . ?
C28A N1 C25A 106.8(6) . . ?
C25B N1 C28B 112.8(15) . . ?
C27B N1 C28B 107.7(15) . . ?
C25B N1 Zn1 101.0(12) . . ?
C27A N1 Zn1 115.9(5) . . ?
C28A N1 Zn1 113.4(4) . . ?
C27B N1 Zn1 109.0(17) . . ?
C25A N1 Zn1 102.6(4) . . ?
C28B N1 Zn1 104.1(10) . . ?
C29A N2 C30 110.1(6) . . ?
C29A N2 C26A 112.5(5) . . ?
C30 N2 C26A 103.6(6) . . ?
C30 N2 C26B 132.0(12) . . ?
C30 N2 C29B 101.2(17) . . ?
C26B N2 C29B 104.3(17) . . ?
C29A N2 Zn1 114.2(5) . . ?
C30 N2 Zn1 112.1(3) . . ?
C26A N2 Zn1 103.6(4) . . ?
C26B N2 Zn1 98.6(11) . . ?
C29B N2 Zn1 106.6(15) . . ?
C26A C25A N1 112.3(7) . . ?
C26A C25A H25A 109.1 . . ?
N1 C25A H25A 109.1 . . ?
C26A C25A H25B 109.1 . . ?
N1 C25A H25B 109.1 . . ?
H25A C25A H25B 107.9 . . ?
C25A C26A N2 110.2(7) . . ?
C25A C26A H26A 109.6 . . ?
N2 C26A H26A 109.6 . . ?
C25A C26A H26B 109.6 . . ?
N2 C26A H26B 109.6 . . ?
H26A C26A H26B 108.1 . . ?
N1 C27A H27A 109.5 . . ?
N1 C27A H27B 109.5 . . ?
H27A C27A H27B 109.5 . . ?
N1 C27A H27C 109.5 . . ?
H27A C27A H27C 109.5 . . ?
H27B C27A H27C 109.5 . . ?
N1 C28A H28A 109.5 . . ?
N1 C28A H28B 109.5 . . ?
H28A C28A H28B 109.5 . . ?
N1 C28A H28C 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
N2 C29A H29A 109.5 . . ?
N2 C29A H29B 109.5 . . ?
H29A C29A H29B 109.5 . . ?
N2 C29A H29C 109.5 . . ?
H29A C29A H29C 109.5 . . ?
H29B C29A H29C 109.5 . . ?
N1 C25B C26B 110(2) . . ?
N1 C25B H25C 109.6 . . ?
C26B C25B H25C 109.6 . . ?
N1 C25B H25D 109.6 . . ?
C26B C25B H25D 109.6 . . ?
H25C C25B H25D 108.1 . . ?
N2 C26B C25B 105(2) . . ?
N2 C26B H26C 110.8 . . ?
C25B C26B H26C 110.8 . . ?
N2 C26B H26D 110.8 . . ?
C25B C26B H26D 110.8 . . ?
H26C C26B H26D 108.9 . . ?
N1 C27B H27D 109.5 . . ?
N1 C27B H27E 109.5 . . ?
H27D C27B H27E 109.5 . . ?
N1 C27B H27F 109.5 . . ?
H27D C27B H27F 109.5 . . ?
H27E C27B H27F 109.5 . . ?
N1 C28B H28D 109.5 . . ?
N1 C28B H28E 109.5 . . ?
H28D C28B H28E 109.5 . . ?
N1 C28B H28F 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?
N2 C29B H29D 109.5 . . ?
N2 C29B H29E 109.5 . . ?
H29D C29B H29E 109.5 . . ?
N2 C29B H29F 109.5 . . ?
H29D C29B H29F 109.5 . . ?
H29E C29B H29F 109.5 . . ?
N2 C30 H30A 109.5 . . ?
N2 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
N2 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 O1 C1 C6 -156.6(4) . . . . ?
Zn1 O1 C1 C2 23.8(7) . . . . ?
O1 C1 C2 C3 177.7(5) . . . . ?
C6 C1 C2 C3 -1.9(8) . . . . ?
C1 C2 C3 C4 0.6(8) . . . . ?
C2 C3 C4 C5 0.5(7) . . . . ?
C2 C3 C4 C7 -179.7(5) . . . . ?
C3 C4 C5 C6 -0.3(8) . . . . ?
C7 C4 C5 C6 179.9(5) . . . . ?
C4 C5 C6 C1 -1.0(8) . . . . ?
O1 C1 C6 C5 -177.5(5) . . . . ?
C2 C1 C6 C5 2.1(8) . . . . ?
C5 C4 C7 C12 25.6(8) . . . . ?
C3 C4 C7 C12 -154.2(5) . . . . ?
C5 C4 C7 C8 -153.9(5) . . . . ?
C3 C4 C7 C8 26.4(7) . . . . ?
C12 C7 C8 C9 1.2(8) . . . . ?
C4 C7 C8 C9 -179.4(5) . . . . ?
C7 C8 C9 C10 -1.1(9) . . . . ?
C8 C9 C10 C11 -0.3(10) . . . . ?
C9 C10 C11 C12 1.5(11) . . . . ?
C8 C7 C12 C11 0.1(9) . . . . ?
C4 C7 C12 C11 -179.4(6) . . . . ?
C10 C11 C12 C7 -1.4(11) . . . . ?
Zn1 O2 C13 C18 -9.0(6) . . . . ?
Zn1 O2 C13 C14 169.9(3) . . . . ?
O2 C13 C14 C15 -176.0(4) . . . . ?
C18 C13 C14 C15 3.0(6) . . . . ?
C13 C14 C15 C16 0.0(7) . . . . ?
C14 C15 C16 C17 -2.8(7) . . . . ?
C14 C15 C16 C19 174.3(5) . . . . ?
C15 C16 C17 C18 2.5(7) . . . . ?
C19 C16 C17 C18 -174.6(5) . . . . ?
C16 C17 C18 C13 0.6(7) . . . . ?
O2 C13 C18 C17 175.7(5) . . . . ?
C14 C13 C18 C17 -3.3(6) . . . . ?
C17 C16 C19 C20 -146.5(5) . . . . ?
C15 C16 C19 C20 36.6(7) . . . . ?
C17 C16 C19 C24 35.6(7) . . . . ?
C15 C16 C19 C24 -141.3(5) . . . . ?
C24 C19 C20 C21 2.7(7) . . . . ?
C16 C19 C20 C21 -175.3(5) . . . . ?
C19 C20 C21 C22 -0.6(8) . . . . ?
C20 C21 C22 C23 -0.9(8) . . . . ?
C21 C22 C23 C24 0.3(8) . . . . ?
C22 C23 C24 C19 1.9(9) . . . . ?
C20 C19 C24 C23 -3.4(8) . . . . ?
C16 C19 C24 C23 174.7(4) . . . . ?
C27A N1 C25A C26A -159.4(8) . . . . ?
C28A N1 C25A C26A 82.6(8) . . . . ?
Zn1 N1 C25A C26A -36.9(7) . . . . ?
N1 C25A C26A N2 55.8(9) . . . . ?
C29A N2 C26A C25A 82.2(9) . . . . ?
C30 N2 C26A C25A -158.9(7) . . . . ?
Zn1 N2 C26A C25A -41.7(8) . . . . ?
C27B N1 C25B C26B -67(3) . . . . ?
C28B N1 C25B C26B 163(2) . . . . ?
Zn1 N1 C25B C26B 53(2) . . . . ?
C30 N2 C26B C25B -88(2) . . . . ?
C29B N2 C26B C25B 152(2) . . . . ?
Zn1 N2 C26B C25B 42.0(19) . . . . ?
N1 C25B C26B N2 -71(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C30 H30C O2 0.98 2.60 3.288(7) 127.7 2

_refine_diff_density_max         0.301
_refine_diff_density_min         -0.272
_refine_diff_density_rms         0.067

####################################################################### 
# 
# 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_2a
_database_code_depnum_ccdc_archive 'CCDC 1865821'
loop_
_audit_author_name
_audit_author_address
'Rafal Petrus'
;Wroclaw University of Science and Technology
Poland
;
_audit_update_record             
;
2019-03-29 deposited with the CCDC.	2019-05-09 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         'C30 H34 N2 O2 Zn, C7 H8'
_chemical_formula_sum            'C37 H42 N2 O2 Zn'
_chemical_formula_weight         612.09

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

_space_group_crystal_system      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                   9.541(4)
_cell_length_b                   11.120(4)
_cell_length_c                   16.528(6)
_cell_angle_alpha                78.21(3)
_cell_angle_beta                 88.34(3)
_cell_angle_gamma                69.47(4)
_cell_volume                     1605.8(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3743
_cell_measurement_theta_min      2.8730
_cell_measurement_theta_max      28.2830

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_F_000             648
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.480
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.799
_shelx_estimated_absorpt_T_min   0.700
_shelx_estimated_absorpt_T_max   0.910
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.787
_exptl_absorpt_correction_T_max  0.928
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Xcalibur, Ruby'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10688
_diffrn_reflns_av_unetI/netI     0.0665
_diffrn_reflns_av_R_equivalents  0.0280
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.874
_diffrn_reflns_theta_max         28.708
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.858
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.858
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.858
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             7105
_reflns_number_gt                5895
_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       'CrysAlis PRO (Agilent, 2011)'
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2011)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2011)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'DIAMOND  (Brandenburg, 2007)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0346P)²+0.1144P] 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         7105
_refine_ls_number_parameters     384
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0576
_refine_ls_R_factor_gt           0.0437
_refine_ls_wR_factor_ref         0.0965
_refine_ls_wR_factor_gt          0.0887
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_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 0.72815(3) 0.69391(2) 0.56567(2) 0.01602(8) Uani 1 1 d . . . . .
O1 O 0.92883(16) 0.68426(15) 0.57612(9) 0.0216(4) Uani 1 1 d . . . . .
C1 C 0.9920(2) 0.7545(2) 0.52162(13) 0.0164(5) Uani 1 1 d . . . . .
C2 C 1.1402(2) 0.7450(2) 0.53806(13) 0.0181(5) Uani 1 1 d . . . . .
H2 H 1.1938 0.6887 0.5871 0.022 Uiso 1 1 calc R U . . .
C3 C 1.2085(3) 0.8173(2) 0.48315(13) 0.0202(5) Uani 1 1 d . . . . .
H3 H 1.3083 0.8101 0.4950 0.024 Uiso 1 1 calc R U . . .
C4 C 1.1324(2) 0.8998(2) 0.41120(13) 0.0193(5) Uani 1 1 d . . . . .
H4 H 1.1794 0.9504 0.3748 0.023 Uiso 1 1 calc R U . . .
C5 C 0.9872(2) 0.9089(2) 0.39189(13) 0.0167(5) Uani 1 1 d . . . . .
C6 C 0.9187(2) 0.8357(2) 0.44752(12) 0.0168(5) Uani 1 1 d . . . . .
H6 H 0.8200 0.8414 0.4345 0.020 Uiso 1 1 calc R U . . .
C7 C 0.9093(2) 0.9894(2) 0.31152(13) 0.0179(5) Uani 1 1 d . . . . .
C8 C 0.9137(3) 1.1151(2) 0.28169(14) 0.0218(5) Uani 1 1 d . . . . .
H8 H 0.9659 1.1501 0.3131 0.026 Uiso 1 1 calc R U . . .
C9 C 0.8418(3) 1.1894(2) 0.20604(14) 0.0270(6) Uani 1 1 d . . . . .
H9 H 0.8442 1.2752 0.1868 0.032 Uiso 1 1 calc R U . . .
C10 C 0.7669(3) 1.1394(3) 0.15875(14) 0.0275(6) Uani 1 1 d . . . . .
H10 H 0.7191 1.1901 0.1070 0.033 Uiso 1 1 calc R U . . .
C11 C 0.7623(3) 1.0142(2) 0.18785(13) 0.0253(5) Uani 1 1 d . . . . .
H11 H 0.7108 0.9793 0.1559 0.030 Uiso 1 1 calc R U . . .
C12 C 0.8329(2) 0.9400(2) 0.26371(13) 0.0217(5) Uani 1 1 d . . . . .
H12 H 0.8291 0.8548 0.2831 0.026 Uiso 1 1 calc R U . . .
O2 O 0.60144(16) 0.75656(15) 0.46797(8) 0.0176(3) Uani 1 1 d . . . . .
C13 C 0.6296(2) 0.7161(2) 0.39661(13) 0.0163(5) Uani 1 1 d . . . . .
C14 C 0.7552(2) 0.6078(2) 0.38601(13) 0.0193(5) Uani 1 1 d . . . . .
H14 H 0.8263 0.5611 0.4308 0.023 Uiso 1 1 calc R U . . .
C15 C 0.7764(3) 0.5686(2) 0.31021(13) 0.0220(5) Uani 1 1 d . . . . .
H15 H 0.8612 0.4947 0.3042 0.026 Uiso 1 1 calc R U . . .
C16 C 0.6754(3) 0.6360(2) 0.24349(13) 0.0213(5) Uani 1 1 d . . . . .
H16 H 0.6908 0.6078 0.1924 0.026 Uiso 1 1 calc R U . . .
C17 C 0.5507(2) 0.7455(2) 0.25165(13) 0.0169(5) Uani 1 1 d . . . . .
C18 C 0.5293(2) 0.7836(2) 0.32792(12) 0.0159(5) Uani 1 1 d . . . . .
H18 H 0.4442 0.8575 0.3336 0.019 Uiso 1 1 calc R U . . .
C19 C 0.4403(3) 0.8199(2) 0.18095(13) 0.0189(5) Uani 1 1 d . . . . .
C20 C 0.4862(3) 0.8360(2) 0.09945(13) 0.0254(5) Uani 1 1 d . . . . .
H20 H 0.5893 0.7987 0.0890 0.030 Uiso 1 1 calc R U . . .
C21 C 0.3842(3) 0.9052(3) 0.03413(14) 0.0306(6) Uani 1 1 d . . . . .
H21 H 0.4179 0.9147 -0.0207 0.037 Uiso 1 1 calc R U . . .
C22 C 0.2327(3) 0.9610(2) 0.04736(14) 0.0279(6) Uani 1 1 d . . . . .
H22 H 0.1629 1.0082 0.0021 0.033 Uiso 1 1 calc R U . . .
C23 C 0.1849(3) 0.9470(2) 0.12779(14) 0.0255(5) Uani 1 1 d . . . . .
H23 H 0.0818 0.9852 0.1379 0.031 Uiso 1 1 calc R U . . .
C24 C 0.2877(2) 0.8772(2) 0.19347(13) 0.0207(5) Uani 1 1 d . . . . .
H24 H 0.2536 0.8682 0.2482 0.025 Uiso 1 1 calc R U . . .
N1 N 0.5976(2) 0.79806(18) 0.65050(10) 0.0174(4) Uani 1 1 d . . . . .
C25 C 0.5232(3) 0.7083(2) 0.69501(14) 0.0247(5) Uani 1 1 d . . . . .
H25A H 0.4370 0.7141 0.6605 0.030 Uiso 1 1 calc R U . . .
H25B H 0.4847 0.7353 0.7472 0.030 Uiso 1 1 calc R U . . .
C26 C 0.6323(3) 0.5681(2) 0.71403(13) 0.0237(5) Uani 1 1 d . . . . .
H26A H 0.7133 0.5606 0.7530 0.028 Uiso 1 1 calc R U . . .
H26B H 0.5796 0.5091 0.7409 0.028 Uiso 1 1 calc R U . . .
N2 N 0.6983(2) 0.52699(18) 0.63711(10) 0.0166(4) Uani 1 1 d . . . . .
C27 C 0.6948(3) 0.8234(2) 0.70841(14) 0.0257(5) Uani 1 1 d . . . . .
H27A H 0.7474 0.8783 0.6774 0.039 Uiso 1 1 calc R U . . .
H27B H 0.7680 0.7398 0.7371 0.039 Uiso 1 1 calc R U . . .
H27C H 0.6330 0.8688 0.7491 0.039 Uiso 1 1 calc R U . . .
C28 C 0.4848(3) 0.9245(2) 0.61019(14) 0.0250(5) Uani 1 1 d . . . . .
H28A H 0.4227 0.9096 0.5698 0.038 Uiso 1 1 calc R U . . .
H28B H 0.5355 0.9831 0.5819 0.038 Uiso 1 1 calc R U . . .
H28C H 0.4213 0.9649 0.6521 0.038 Uiso 1 1 calc R U . . .
C29 C 0.8390(3) 0.4122(2) 0.65802(15) 0.0272(6) Uani 1 1 d . . . . .
H29A H 0.9118 0.4366 0.6853 0.041 Uiso 1 1 calc R U . . .
H29B H 0.8800 0.3836 0.6073 0.041 Uiso 1 1 calc R U . . .
H29C H 0.8182 0.3403 0.6953 0.041 Uiso 1 1 calc R U . . .
C30 C 0.5921(3) 0.4917(2) 0.59165(14) 0.0250(5) Uani 1 1 d . . . . .
H30A H 0.6376 0.4639 0.5415 0.038 Uiso 1 1 calc R U . . .
H30B H 0.5000 0.5682 0.5763 0.038 Uiso 1 1 calc R U . . .
H30C H 0.5684 0.4198 0.6270 0.038 Uiso 1 1 calc R U . . .
C31 C 0.8984(3) 0.4344(3) 0.90785(16) 0.0416(7) Uani 1 1 d . . . . .
C32 C 0.9516(3) 0.5366(3) 0.89320(16) 0.0375(7) Uani 1 1 d . . . . .
H32 H 1.0495 0.5210 0.8733 0.045 Uiso 1 1 calc R U . . .
C33 C 0.8697(4) 0.6611(3) 0.90590(16) 0.0499(8) Uani 1 1 d . . . . .
H33 H 0.9115 0.7285 0.8950 0.060 Uiso 1 1 calc R U . . .
C34 C 0.7304(4) 0.6857(4) 0.93382(18) 0.0669(11) Uani 1 1 d . . . . .
H34 H 0.6738 0.7706 0.9430 0.080 Uiso 1 1 calc R U . . .
C35 C 0.6698(4) 0.5881(5) 0.9490(2) 0.0765(13) Uani 1 1 d . . . . .
H35 H 0.5710 0.6063 0.9680 0.092 Uiso 1 1 calc R U . . .
C36 C 0.7531(4) 0.4616(4) 0.93659(18) 0.0666(11) Uani 1 1 d . . . . .
H36 H 0.7108 0.3945 0.9477 0.080 Uiso 1 1 calc R U . . .
C37 C 0.9937(4) 0.3013(3) 0.89416(19) 0.0569(9) Uani 1 1 d . . . . .
H37A H 1.0385 0.3104 0.8402 0.085 Uiso 1 1 calc R U . . .
H37B H 0.9316 0.2470 0.8955 0.085 Uiso 1 1 calc R U . . .
H37C H 1.0733 0.2595 0.9378 0.085 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 1.8907(17) . ?
Zn1 O2 1.9019(17) . ?
Zn1 N2 2.0920(19) . ?
Zn1 N1 2.100(2) . ?
O1 C1 1.340(2) . ?
C1 C6 1.400(3) . ?
C1 C2 1.411(3) . ?
C2 C3 1.389(3) . ?
C3 C4 1.386(3) . ?
C4 C5 1.395(3) . ?
C5 C6 1.402(3) . ?
C5 C7 1.491(3) . ?
C7 C12 1.396(3) . ?
C7 C8 1.399(3) . ?
C8 C9 1.395(3) . ?
C9 C10 1.385(3) . ?
C10 C11 1.393(3) . ?
C11 C12 1.394(3) . ?
O2 C13 1.334(2) . ?
C13 C18 1.407(3) . ?
C13 C14 1.407(3) . ?
C14 C15 1.395(3) . ?
C15 C16 1.387(3) . ?
C16 C17 1.399(3) . ?
C17 C18 1.398(3) . ?
C17 C19 1.491(3) . ?
C19 C24 1.398(3) . ?
C19 C20 1.400(3) . ?
C20 C21 1.379(3) . ?
C21 C22 1.389(3) . ?
C22 C23 1.389(3) . ?
C23 C24 1.388(3) . ?
N1 C28 1.475(3) . ?
N1 C27 1.483(3) . ?
N1 C25 1.486(3) . ?
C25 C26 1.515(3) . ?
C26 N2 1.487(3) . ?
N2 C30 1.479(3) . ?
N2 C29 1.482(3) . ?
C31 C32 1.376(4) . ?
C31 C36 1.402(4) . ?
C31 C37 1.500(4) . ?
C32 C33 1.387(4) . ?
C33 C34 1.348(5) . ?
C34 C35 1.377(5) . ?
C35 C36 1.406(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 O2 127.53(7) . . ?
O1 Zn1 N2 110.81(8) . . ?
O2 Zn1 N2 110.38(7) . . ?
O1 Zn1 N1 110.04(7) . . ?
O2 Zn1 N1 103.32(8) . . ?
N2 Zn1 N1 86.75(8) . . ?
C1 O1 Zn1 123.99(14) . . ?
O1 C1 C6 123.03(19) . . ?
O1 C1 C2 119.14(19) . . ?
C6 C1 C2 117.8(2) . . ?
C3 C2 C1 120.6(2) . . ?
C4 C3 C2 120.6(2) . . ?
C3 C4 C5 120.4(2) . . ?
C4 C5 C6 118.8(2) . . ?
C4 C5 C7 120.6(2) . . ?
C6 C5 C7 120.57(19) . . ?
C1 C6 C5 121.8(2) . . ?
C12 C7 C8 118.6(2) . . ?
C12 C7 C5 120.7(2) . . ?
C8 C7 C5 120.7(2) . . ?
C9 C8 C7 120.3(2) . . ?
C10 C9 C8 120.7(2) . . ?
C9 C10 C11 119.3(2) . . ?
C10 C11 C12 120.2(2) . . ?
C11 C12 C7 120.9(2) . . ?
C13 O2 Zn1 127.16(14) . . ?
O2 C13 C18 119.1(2) . . ?
O2 C13 C14 123.3(2) . . ?
C18 C13 C14 117.5(2) . . ?
C15 C14 C13 120.5(2) . . ?
C16 C15 C14 121.0(2) . . ?
C15 C16 C17 119.9(2) . . ?
C18 C17 C16 118.9(2) . . ?
C18 C17 C19 120.0(2) . . ?
C16 C17 C19 121.0(2) . . ?
C17 C18 C13 122.2(2) . . ?
C24 C19 C20 117.5(2) . . ?
C24 C19 C17 121.41(19) . . ?
C20 C19 C17 121.1(2) . . ?
C21 C20 C19 121.0(2) . . ?
C20 C21 C22 120.9(2) . . ?
C21 C22 C23 119.0(2) . . ?
C24 C23 C22 120.0(2) . . ?
C23 C24 C19 121.5(2) . . ?
C28 N1 C27 108.64(18) . . ?
C28 N1 C25 110.41(18) . . ?
C27 N1 C25 110.80(17) . . ?
C28 N1 Zn1 112.98(14) . . ?
C27 N1 Zn1 110.25(14) . . ?
C25 N1 Zn1 103.72(14) . . ?
N1 C25 C26 110.52(19) . . ?
N2 C26 C25 110.81(18) . . ?
C30 N2 C29 109.19(18) . . ?
C30 N2 C26 110.44(17) . . ?
C29 N2 C26 109.86(17) . . ?
C30 N2 Zn1 108.65(13) . . ?
C29 N2 Zn1 113.86(14) . . ?
C26 N2 Zn1 104.77(13) . . ?
C32 C31 C36 116.5(3) . . ?
C32 C31 C37 120.7(3) . . ?
C36 C31 C37 122.7(3) . . ?
C31 C32 C33 123.4(3) . . ?
C34 C33 C32 119.4(4) . . ?
C33 C34 C35 120.2(4) . . ?
C34 C35 C36 120.4(4) . . ?
C31 C36 C35 120.0(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 Zn1 O1 C1 20.3(2) . . . . ?
N2 Zn1 O1 C1 159.89(16) . . . . ?
N1 Zn1 O1 C1 -105.86(17) . . . . ?
Zn1 O1 C1 C6 -4.9(3) . . . . ?
Zn1 O1 C1 C2 176.42(15) . . . . ?
O1 C1 C2 C3 -179.5(2) . . . . ?
C6 C1 C2 C3 1.8(3) . . . . ?
C1 C2 C3 C4 -0.1(3) . . . . ?
C2 C3 C4 C5 -1.6(3) . . . . ?
C3 C4 C5 C6 1.6(3) . . . . ?
C3 C4 C5 C7 -175.2(2) . . . . ?
O1 C1 C6 C5 179.5(2) . . . . ?
C2 C1 C6 C5 -1.8(3) . . . . ?
C4 C5 C6 C1 0.2(3) . . . . ?
C7 C5 C6 C1 176.9(2) . . . . ?
C4 C5 C7 C12 133.9(2) . . . . ?
C6 C5 C7 C12 -42.8(3) . . . . ?
C4 C5 C7 C8 -44.9(3) . . . . ?
C6 C5 C7 C8 138.4(2) . . . . ?
C12 C7 C8 C9 0.6(3) . . . . ?
C5 C7 C8 C9 179.4(2) . . . . ?
C7 C8 C9 C10 -0.9(3) . . . . ?
C8 C9 C10 C11 0.7(3) . . . . ?
C9 C10 C11 C12 -0.2(3) . . . . ?
C10 C11 C12 C7 -0.1(3) . . . . ?
C8 C7 C12 C11 -0.1(3) . . . . ?
C5 C7 C12 C11 -178.9(2) . . . . ?
Zn1 O2 C13 C18 -173.24(14) . . . . ?
Zn1 O2 C13 C14 7.0(3) . . . . ?
O2 C13 C14 C15 178.50(19) . . . . ?
C18 C13 C14 C15 -1.2(3) . . . . ?
C13 C14 C15 C16 0.7(3) . . . . ?
C14 C15 C16 C17 0.4(3) . . . . ?
C15 C16 C17 C18 -1.0(3) . . . . ?
C15 C16 C17 C19 179.9(2) . . . . ?
C16 C17 C18 C13 0.5(3) . . . . ?
C19 C17 C18 C13 179.56(19) . . . . ?
O2 C13 C18 C17 -179.10(18) . . . . ?
C14 C13 C18 C17 0.6(3) . . . . ?
C18 C17 C19 C24 -33.5(3) . . . . ?
C16 C17 C19 C24 145.5(2) . . . . ?
C18 C17 C19 C20 145.8(2) . . . . ?
C16 C17 C19 C20 -35.1(3) . . . . ?
C24 C19 C20 C21 -0.4(4) . . . . ?
C17 C19 C20 C21 -179.8(2) . . . . ?
C19 C20 C21 C22 0.1(4) . . . . ?
C20 C21 C22 C23 0.3(4) . . . . ?
C21 C22 C23 C24 -0.4(4) . . . . ?
C22 C23 C24 C19 0.1(4) . . . . ?
C20 C19 C24 C23 0.3(3) . . . . ?
C17 C19 C24 C23 179.7(2) . . . . ?
C28 N1 C25 C26 162.92(18) . . . . ?
C27 N1 C25 C26 -76.7(2) . . . . ?
Zn1 N1 C25 C26 41.6(2) . . . . ?
N1 C25 C26 N2 -56.1(2) . . . . ?
C25 C26 N2 C30 -79.3(2) . . . . ?
C25 C26 N2 C29 160.21(19) . . . . ?
C25 C26 N2 Zn1 37.5(2) . . . . ?
C36 C31 C32 C33 0.4(4) . . . . ?
C37 C31 C32 C33 -179.0(2) . . . . ?
C31 C32 C33 C34 -0.2(4) . . . . ?
C32 C33 C34 C35 -0.4(5) . . . . ?
C33 C34 C35 C36 0.8(5) . . . . ?
C32 C31 C36 C35 0.0(4) . . . . ?
C37 C31 C36 C35 179.3(3) . . . . ?
C34 C35 C36 C31 -0.6(5) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C6 H6 O2 0.95 2.58 3.427(3) 149.0 .

_refine_diff_density_max         0.535
_refine_diff_density_min         -0.673
_refine_diff_density_rms         0.069

