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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 1582602'
_audit_update_record             
;
2017-10-27 deposited with the CCDC.
2018-02-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C64 H78 N4 Zn'
_chemical_formula_weight         968.67

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

_space_group_crystal_system      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                   13.522(4)
_cell_length_b                   14.632(4)
_cell_length_c                   15.856(5)
_cell_angle_alpha                77.163(4)
_cell_angle_beta                 86.790(4)
_cell_angle_gamma                67.573(4)
_cell_volume                     2826.0(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    238(2)
_cell_measurement_reflns_used    3945
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      20.91

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.138
_exptl_crystal_F_000             1040
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.266
_exptl_crystal_size_mid          0.246
_exptl_crystal_size_min          0.207
_exptl_absorpt_coefficient_mu    0.476
_shelx_estimated_absorpt_T_min   0.884
_shelx_estimated_absorpt_T_max   0.908
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6641
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS, Bruker (2003)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      238(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26044
_diffrn_reflns_av_unetI/netI     0.1056
_diffrn_reflns_av_R_equivalents  0.0600
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.769
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             12176
_reflns_number_gt                6605
_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       'APEX II (Bruker, 2009)'
_computing_cell_refinement       'APEX II (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker)'
_computing_structure_solution    'XT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'

_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)+(0.0585P)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         12176
_refine_ls_number_parameters     622
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1243
_refine_ls_R_factor_gt           0.0591
_refine_ls_wR_factor_ref         0.1400
_refine_ls_wR_factor_gt          0.1152
_refine_ls_goodness_of_fit_ref   0.956
_refine_ls_restrained_S_all      0.956
_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 0.27313(3) 0.74110(3) 0.29362(2) 0.03823(13) Uani 1 1 d . . . . .
N1 N 0.3273(2) 0.88007(19) 0.52452(16) 0.0477(7) Uani 1 1 d . . . . .
N2 N 0.18497(18) 0.82100(18) 0.17153(14) 0.0352(6) Uani 1 1 d . . . . .
N3 N 0.6252(2) 0.7098(2) 0.21799(17) 0.0510(7) Uani 1 1 d . . . . .
N4 N 0.21418(19) 0.62097(18) 0.35667(15) 0.0381(6) Uani 1 1 d . . . . .
C1 C 0.2230(2) 0.8796(2) 0.31759(18) 0.0364(7) Uani 1 1 d . . . . .
C2 C 0.2390(2) 0.9177(2) 0.38710(19) 0.0372(7) Uani 1 1 d . . . . .
C3 C 0.1969(2) 1.0228(2) 0.3841(2) 0.0444(8) Uani 1 1 d . . . . .
H3B H 0.2065 1.0467 0.4322 0.053 Uiso 1 1 calc R U . . .
C4 C 0.1423(3) 1.0904(2) 0.3115(2) 0.0516(9) Uani 1 1 d . . . . .
H4A H 0.1146 1.1602 0.3102 0.062 Uiso 1 1 calc R U . . .
C5 C 0.1276(2) 1.0568(2) 0.2406(2) 0.0465(8) Uani 1 1 d . . . . .
H5A H 0.0909 1.1031 0.1905 0.056 Uiso 1 1 calc R U . . .
C6 C 0.1681(2) 0.9530(2) 0.24439(18) 0.0356(7) Uani 1 1 d . . . . .
C7 C 0.1507(2) 0.9161(2) 0.17095(19) 0.0390(7) Uani 1 1 d . . . . .
H7A H 0.1132 0.9631 0.1215 0.047 Uiso 1 1 calc R U . . .
C8 C 0.3042(2) 0.8493(2) 0.46331(19) 0.0407(8) Uani 1 1 d . . . . .
H8A H 0.3300 0.7791 0.4665 0.049 Uiso 1 1 calc R U . . .
C9 C 0.3955(3) 0.8123(2) 0.5957(2) 0.0476(8) Uani 1 1 d . . . . .
C10 C 0.3515(3) 0.7761(3) 0.6711(2) 0.0562(9) Uani 1 1 d . . . . .
C11 C 0.4186(3) 0.7181(3) 0.7413(2) 0.0759(12) Uani 1 1 d . . . . .
H11A H 0.3901 0.6923 0.7922 0.091 Uiso 1 1 calc R U . . .
C12 C 0.5264(4) 0.6971(3) 0.7385(3) 0.0818(13) Uani 1 1 d . . . . .
H12A H 0.5711 0.6572 0.7872 0.098 Uiso 1 1 calc R U . . .
C13 C 0.5689(3) 0.7343(3) 0.6647(3) 0.0687(11) Uani 1 1 d . . . . .
H13A H 0.6428 0.7204 0.6635 0.082 Uiso 1 1 calc R U . . .
C14 C 0.5052(3) 0.7920(2) 0.5919(2) 0.0509(9) Uani 1 1 d . . . . .
C15 C 0.5563(3) 0.8312(2) 0.5110(2) 0.0543(9) Uani 1 1 d . . . . .
H15A H 0.4983 0.8841 0.4717 0.065 Uiso 1 1 calc R U . . .
C16 C 0.6155(3) 0.7469(3) 0.4637(2) 0.0714(11) Uani 1 1 d . . . . .
H16A H 0.6473 0.7734 0.4126 0.107 Uiso 1 1 calc R U . . .
H16B H 0.6713 0.6930 0.5017 0.107 Uiso 1 1 calc R U . . .
H16C H 0.5656 0.7205 0.4467 0.107 Uiso 1 1 calc R U . . .
C17 C 0.6322(3) 0.8788(3) 0.5320(3) 0.0865(13) Uani 1 1 d . . . . .
H17A H 0.5939 0.9325 0.5621 0.130 Uiso 1 1 calc R U . . .
H17B H 0.6915 0.8275 0.5685 0.130 Uiso 1 1 calc R U . . .
H17C H 0.6594 0.9067 0.4787 0.130 Uiso 1 1 calc R U . . .
C18 C 0.2315(3) 0.8040(3) 0.6768(2) 0.0678(11) Uani 1 1 d . . . . .
H18A H 0.2044 0.8103 0.6182 0.081 Uiso 1 1 calc R U . . .
C19 C 0.1803(4) 0.9053(4) 0.6983(4) 0.155(3) Uani 1 1 d . . . . .
H19A H 0.1036 0.9228 0.7019 0.232 Uiso 1 1 calc R U . . .
H19B H 0.2092 0.9038 0.7534 0.232 Uiso 1 1 calc R U . . .
H19C H 0.1946 0.9554 0.6535 0.232 Uiso 1 1 calc R U . . .
C20 C 0.1981(4) 0.7257(4) 0.7379(3) 0.1056(17) Uani 1 1 d . . . . .
H20A H 0.2327 0.6605 0.7224 0.158 Uiso 1 1 calc R U . . .
H20B H 0.2191 0.7204 0.7968 0.158 Uiso 1 1 calc R U . . .
H20C H 0.1210 0.7463 0.7336 0.158 Uiso 1 1 calc R U . . .
C21 C 0.1520(2) 0.7909(2) 0.10183(18) 0.0359(7) Uani 1 1 d . . . . .
C22 C 0.2288(3) 0.7337(2) 0.05246(19) 0.0436(8) Uani 1 1 d . . . . .
C23 C 0.1943(3) 0.7039(3) -0.0141(2) 0.0581(10) Uani 1 1 d . . . . .
H23A H 0.2454 0.6656 -0.0483 0.070 Uiso 1 1 calc R U . . .
C24 C 0.0877(3) 0.7292(3) -0.0310(2) 0.0630(10) Uani 1 1 d . . . . .
H24A H 0.0662 0.7086 -0.0766 0.076 Uiso 1 1 calc R U . . .
C25 C 0.0119(3) 0.7851(3) 0.0191(2) 0.0567(9) Uani 1 1 d . . . . .
H25A H -0.0610 0.8021 0.0072 0.068 Uiso 1 1 calc R U . . .
C26 C 0.0416(2) 0.8167(2) 0.08684(18) 0.0418(8) Uani 1 1 d . . . . .
C27 C -0.0453(2) 0.8723(2) 0.1428(2) 0.0468(8) Uani 1 1 d . . . . .
H27A H -0.0099 0.8842 0.1899 0.056 Uiso 1 1 calc R U . . .
C28 C -0.1074(3) 0.8064(3) 0.1843(2) 0.0641(10) Uani 1 1 d . . . . .
H28A H -0.1626 0.8426 0.2199 0.096 Uiso 1 1 calc R U . . .
H28B H -0.1401 0.7908 0.1394 0.096 Uiso 1 1 calc R U . . .
H28C H -0.0588 0.7440 0.2200 0.096 Uiso 1 1 calc R U . . .
C29 C -0.1204(3) 0.9755(3) 0.0919(2) 0.0646(10) Uani 1 1 d . . . . .
H29A H -0.1747 1.0086 0.1297 0.097 Uiso 1 1 calc R U . . .
H29B H -0.0796 1.0172 0.0696 0.097 Uiso 1 1 calc R U . . .
H29C H -0.1546 0.9662 0.0441 0.097 Uiso 1 1 calc R U . . .
C30 C 0.3463(2) 0.7076(2) 0.0682(2) 0.0491(8) Uani 1 1 d . . . . .
H30A H 0.3546 0.7129 0.1284 0.059 Uiso 1 1 calc R U . . .
C31 C 0.3837(3) 0.7842(4) 0.0104(3) 0.0999(16) Uani 1 1 d . . . . .
H31A H 0.4593 0.7658 0.0217 0.150 Uiso 1 1 calc R U . . .
H31B H 0.3720 0.7852 -0.0497 0.150 Uiso 1 1 calc R U . . .
H31C H 0.3437 0.8508 0.0219 0.150 Uiso 1 1 calc R U . . .
C32 C 0.4180(3) 0.6012(3) 0.0618(3) 0.1085(17) Uani 1 1 d . . . . .
H32A H 0.4919 0.5906 0.0727 0.163 Uiso 1 1 calc R U . . .
H32B H 0.3979 0.5530 0.1042 0.163 Uiso 1 1 calc R U . . .
H32C H 0.4103 0.5918 0.0042 0.163 Uiso 1 1 calc R U . . .
C33 C 0.4147(2) 0.6282(2) 0.31763(18) 0.0371(7) Uani 1 1 d . . . . .
C34 C 0.4047(2) 0.5434(2) 0.37357(19) 0.0376(7) Uani 1 1 d . . . . .
C35 C 0.4938(3) 0.4593(2) 0.4111(2) 0.0510(9) Uani 1 1 d . . . . .
H35A H 0.4846 0.4033 0.4479 0.061 Uiso 1 1 calc R U . . .
C36 C 0.5952(3) 0.4581(3) 0.3944(2) 0.0558(9) Uani 1 1 d . . . . .
H36A H 0.6554 0.4021 0.4207 0.067 Uiso 1 1 calc R U . . .
C37 C 0.6080(3) 0.5391(2) 0.3393(2) 0.0493(8) Uani 1 1 d . . . . .
H37A H 0.6773 0.5379 0.3272 0.059 Uiso 1 1 calc R U . . .
C38 C 0.5191(2) 0.6237(2) 0.30069(19) 0.0398(7) Uani 1 1 d . . . . .
C39 C 0.5346(3) 0.7066(2) 0.23797(19) 0.0438(8) Uani 1 1 d . . . . .
H39A H 0.4736 0.7608 0.2109 0.053 Uiso 1 1 calc R U . . .
C40 C 0.2969(2) 0.5444(2) 0.39031(19) 0.0418(8) Uani 1 1 d . . . . .
H40A H 0.2882 0.4878 0.4264 0.050 Uiso 1 1 calc R U . . .
C41 C 0.6308(2) 0.7885(3) 0.1489(2) 0.0465(8) Uani 1 1 d . . . . .
C42 C 0.5959(3) 0.8890(3) 0.1568(2) 0.0494(9) Uani 1 1 d . . . . .
C43 C 0.6079(3) 0.9589(3) 0.0858(2) 0.0600(10) Uani 1 1 d . . . . .
H43A H 0.5849 1.0273 0.0889 0.072 Uiso 1 1 calc R U . . .
C44 C 0.6527(3) 0.9302(4) 0.0112(2) 0.0672(11) Uani 1 1 d . . . . .
H44A H 0.6588 0.9790 -0.0363 0.081 Uiso 1 1 calc R U . . .
C45 C 0.6884(3) 0.8305(4) 0.0057(2) 0.0671(11) Uani 1 1 d . . . . .
H45A H 0.7196 0.8117 -0.0455 0.080 Uiso 1 1 calc R U . . .
C46 C 0.6793(3) 0.7576(3) 0.0738(2) 0.0561(9) Uani 1 1 d . . . . .
C47 C 0.7215(4) 0.6455(4) 0.0699(3) 0.0827(13) Uani 1 1 d . . . . .
H47A H 0.6731 0.6164 0.1046 0.099 Uiso 1 1 calc R U . . .
C48 C 0.8301(4) 0.5897(4) 0.1125(4) 0.127(2) Uani 1 1 d . . . . .
H48A H 0.8287 0.6027 0.1701 0.191 Uiso 1 1 calc R U . . .
H48B H 0.8507 0.5177 0.1168 0.191 Uiso 1 1 calc R U . . .
H48C H 0.8815 0.6126 0.0785 0.191 Uiso 1 1 calc R U . . .
C49 C 0.7184(5) 0.6282(4) -0.0208(3) 0.135(2) Uani 1 1 d . . . . .
H49A H 0.6468 0.6656 -0.0461 0.202 Uiso 1 1 calc R U . . .
H49B H 0.7686 0.6515 -0.0562 0.202 Uiso 1 1 calc R U . . .
H49C H 0.7379 0.5565 -0.0179 0.202 Uiso 1 1 calc R U . . .
C50 C 0.5479(3) 0.9242(3) 0.2381(2) 0.0548(9) Uani 1 1 d . . . . .
H50A H 0.5532 0.8634 0.2830 0.066 Uiso 1 1 calc R U . . .
C51 C 0.4298(3) 0.9929(3) 0.2245(2) 0.0814(13) Uani 1 1 d . . . . .
H51A H 0.4022 1.0137 0.2779 0.122 Uiso 1 1 calc R U . . .
H51B H 0.4218 1.0523 0.1792 0.122 Uiso 1 1 calc R U . . .
H51C H 0.3902 0.9564 0.2077 0.122 Uiso 1 1 calc R U . . .
C52 C 0.6091(3) 0.9776(3) 0.2728(3) 0.0803(12) Uani 1 1 d . . . . .
H52A H 0.5759 0.9989 0.3246 0.120 Uiso 1 1 calc R U . . .
H52B H 0.6828 0.9314 0.2864 0.120 Uiso 1 1 calc R U . . .
H52C H 0.6075 1.0364 0.2293 0.120 Uiso 1 1 calc R U . . .
C53 C 0.1101(2) 0.6132(2) 0.36928(19) 0.0436(8) Uani 1 1 d . . . . .
C54 C 0.0851(2) 0.5457(2) 0.3320(2) 0.0463(8) Uani 1 1 d . . . . .
C55 C -0.0170(3) 0.5449(3) 0.3440(2) 0.0621(10) Uani 1 1 d . . . . .
H55A H -0.0360 0.5003 0.3201 0.075 Uiso 1 1 calc R U . . .
C56 C -0.0908(3) 0.6070(3) 0.3894(3) 0.0716(11) Uani 1 1 d . . . . .
H56A H -0.1594 0.6049 0.3962 0.086 Uiso 1 1 calc R U . . .
C57 C -0.0654(3) 0.6724(3) 0.4253(2) 0.0648(10) Uani 1 1 d . . . . .
H57A H -0.1169 0.7149 0.4565 0.078 Uiso 1 1 calc R U . . .
C58 C 0.0359(3) 0.6769(3) 0.4160(2) 0.0495(8) Uani 1 1 d . . . . .
C59 C 0.0630(3) 0.7469(3) 0.4587(3) 0.0671(11) Uani 1 1 d . . . . .
H59A H 0.1366 0.7416 0.4428 0.081 Uiso 1 1 calc R U . . .
C60 C 0.0618(5) 0.7150(5) 0.5557(3) 0.139(2) Uani 1 1 d . . . . .
H60A H 0.0794 0.7609 0.5821 0.208 Uiso 1 1 calc R U . . .
H60B H -0.0088 0.7169 0.5727 0.208 Uiso 1 1 calc R U . . .
H60C H 0.1141 0.6467 0.5747 0.208 Uiso 1 1 calc R U . . .
C61 C -0.0120(4) 0.8568(3) 0.4266(4) 0.125(2) Uani 1 1 d . . . . .
H61A H 0.0074 0.9000 0.4552 0.187 Uiso 1 1 calc R U . . .
H61B H -0.0061 0.8767 0.3646 0.187 Uiso 1 1 calc R U . . .
H61C H -0.0851 0.8637 0.4396 0.187 Uiso 1 1 calc R U . . .
C62 C 0.1627(3) 0.4798(2) 0.2771(2) 0.0530(9) Uani 1 1 d . . . . .
H62A H 0.2348 0.4548 0.3047 0.064 Uiso 1 1 calc R U . . .
C63 C 0.1665(4) 0.5423(3) 0.1881(3) 0.1101(18) Uani 1 1 d . . . . .
H63A H 0.2165 0.4993 0.1535 0.165 Uiso 1 1 calc R U . . .
H63B H 0.0958 0.5717 0.1605 0.165 Uiso 1 1 calc R U . . .
H63C H 0.1897 0.5959 0.1933 0.165 Uiso 1 1 calc R U . . .
C64 C 0.1406(3) 0.3873(3) 0.2695(3) 0.0772(12) Uani 1 1 d . . . . .
H64A H 0.1383 0.3477 0.3269 0.116 Uiso 1 1 calc R U . . .
H64B H 0.0724 0.4091 0.2392 0.116 Uiso 1 1 calc R U . . .
H64C H 0.1970 0.3462 0.2376 0.116 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 C33 1.982(3) . ?
Zn1 C1 1.994(3) . ?
Zn1 N2 2.174(2) . ?
Zn1 N4 2.219(2) . ?
N1 C8 1.256(3) . ?
N1 C9 1.425(4) . ?
N2 C7 1.285(3) . ?
N2 C21 1.427(3) . ?
N3 C39 1.263(4) . ?
N3 C41 1.423(4) . ?
N4 C40 1.279(3) . ?
N4 C53 1.454(4) . ?
C1 C2 1.402(4) . ?
C1 C6 1.410(4) . ?
C2 C3 1.412(4) . ?
C2 C8 1.466(4) . ?
C3 C4 1.371(4) . ?
C3 H3B 0.9400 . ?
C4 C5 1.374(4) . ?
C4 H4A 0.9400 . ?
C5 C6 1.392(4) . ?
C5 H5A 0.9400 . ?
C6 C7 1.453(4) . ?
C7 H7A 0.9400 . ?
C8 H8A 0.9400 . ?
C9 C10 1.394(4) . ?
C9 C14 1.397(4) . ?
C10 C11 1.375(5) . ?
C10 C18 1.516(5) . ?
C11 C12 1.371(5) . ?
C11 H11A 0.9400 . ?
C12 C13 1.370(5) . ?
C12 H12A 0.9400 . ?
C13 C14 1.382(4) . ?
C13 H13A 0.9400 . ?
C14 C15 1.527(5) . ?
C15 C16 1.520(5) . ?
C15 C17 1.529(5) . ?
C15 H15A 0.9900 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 H16C 0.9700 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 H17C 0.9700 . ?
C18 C19 1.486(6) . ?
C18 C20 1.519(5) . ?
C18 H18A 0.9900 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 H19C 0.9700 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 H20C 0.9700 . ?
C21 C22 1.390(4) . ?
C21 C26 1.414(4) . ?
C22 C23 1.391(4) . ?
C22 C30 1.508(4) . ?
C23 C24 1.372(5) . ?
C23 H23A 0.9400 . ?
C24 C25 1.380(5) . ?
C24 H24A 0.9400 . ?
C25 C26 1.392(4) . ?
C25 H25A 0.9400 . ?
C26 C27 1.518(4) . ?
C27 C28 1.530(4) . ?
C27 C29 1.532(4) . ?
C27 H27A 0.9900 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 H28C 0.9700 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 H29C 0.9700 . ?
C30 C31 1.509(5) . ?
C30 C32 1.510(5) . ?
C30 H30A 0.9900 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 H31C 0.9700 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 H32C 0.9700 . ?
C33 C38 1.401(4) . ?
C33 C34 1.404(4) . ?
C34 C35 1.394(4) . ?
C34 C40 1.462(4) . ?
C35 C36 1.376(4) . ?
C35 H35A 0.9400 . ?
C36 C37 1.371(4) . ?
C36 H36A 0.9400 . ?
C37 C38 1.401(4) . ?
C37 H37A 0.9400 . ?
C38 C39 1.463(4) . ?
C39 H39A 0.9400 . ?
C40 H40A 0.9400 . ?
C41 C42 1.395(4) . ?
C41 C46 1.406(4) . ?
C42 C43 1.392(4) . ?
C42 C50 1.515(4) . ?
C43 C44 1.375(5) . ?
C43 H43A 0.9400 . ?
C44 C45 1.372(5) . ?
C44 H44A 0.9400 . ?
C45 C46 1.376(5) . ?
C45 H45A 0.9400 . ?
C46 C47 1.533(5) . ?
C47 C48 1.493(6) . ?
C47 C49 1.521(5) . ?
C47 H47A 0.9900 . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C48 H48C 0.9700 . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C49 H49C 0.9700 . ?
C50 C51 1.525(5) . ?
C50 C52 1.527(5) . ?
C50 H50A 0.9900 . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C51 H51C 0.9700 . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C52 H52C 0.9700 . ?
C53 C58 1.390(4) . ?
C53 C54 1.406(4) . ?
C54 C55 1.388(4) . ?
C54 C62 1.512(4) . ?
C55 C56 1.364(5) . ?
C55 H55A 0.9400 . ?
C56 C57 1.367(5) . ?
C56 H56A 0.9400 . ?
C57 C58 1.394(4) . ?
C57 H57A 0.9400 . ?
C58 C59 1.505(5) . ?
C59 C60 1.507(5) . ?
C59 C61 1.524(6) . ?
C59 H59A 0.9900 . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C60 H60C 0.9700 . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C61 H61C 0.9700 . ?
C62 C63 1.510(5) . ?
C62 C64 1.523(4) . ?
C62 H62A 0.9900 . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C63 H63C 0.9700 . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C64 H64C 0.9700 . ?

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
C33 Zn1 C1 129.91(12) . . ?
C33 Zn1 N2 130.00(10) . . ?
C1 Zn1 N2 83.47(10) . . ?
C33 Zn1 N4 82.80(11) . . ?
C1 Zn1 N4 125.30(10) . . ?
N2 Zn1 N4 108.88(9) . . ?
C8 N1 C9 121.9(3) . . ?
C7 N2 C21 118.2(3) . . ?
C7 N2 Zn1 106.80(19) . . ?
C21 N2 Zn1 134.74(19) . . ?
C39 N3 C41 118.7(3) . . ?
C40 N4 C53 118.2(3) . . ?
C40 N4 Zn1 106.03(19) . . ?
C53 N4 Zn1 135.70(19) . . ?
C2 C1 C6 115.5(3) . . ?
C2 C1 Zn1 133.7(2) . . ?
C6 C1 Zn1 110.5(2) . . ?
C1 C2 C3 121.1(3) . . ?
C1 C2 C8 120.5(3) . . ?
C3 C2 C8 118.3(3) . . ?
C4 C3 C2 120.5(3) . . ?
C4 C3 H3B 119.8 . . ?
C2 C3 H3B 119.8 . . ?
C3 C4 C5 120.5(3) . . ?
C3 C4 H4A 119.7 . . ?
C5 C4 H4A 119.7 . . ?
C4 C5 C6 118.7(3) . . ?
C4 C5 H5A 120.7 . . ?
C6 C5 H5A 120.7 . . ?
C5 C6 C1 123.6(3) . . ?
C5 C6 C7 119.5(3) . . ?
C1 C6 C7 116.9(3) . . ?
N2 C7 C6 122.0(3) . . ?
N2 C7 H7A 119.0 . . ?
C6 C7 H7A 119.0 . . ?
N1 C8 C2 123.0(3) . . ?
N1 C8 H8A 118.5 . . ?
C2 C8 H8A 118.5 . . ?
C10 C9 C14 120.9(3) . . ?
C10 C9 N1 120.0(3) . . ?
C14 C9 N1 118.8(3) . . ?
C11 C10 C9 118.6(3) . . ?
C11 C10 C18 120.7(3) . . ?
C9 C10 C18 120.7(3) . . ?
C12 C11 C10 121.3(4) . . ?
C12 C11 H11A 119.4 . . ?
C10 C11 H11A 119.4 . . ?
C13 C12 C11 119.8(4) . . ?
C13 C12 H12A 120.1 . . ?
C11 C12 H12A 120.1 . . ?
C12 C13 C14 121.2(4) . . ?
C12 C13 H13A 119.4 . . ?
C14 C13 H13A 119.4 . . ?
C13 C14 C9 118.2(3) . . ?
C13 C14 C15 119.3(3) . . ?
C9 C14 C15 122.5(3) . . ?
C16 C15 C14 110.9(3) . . ?
C16 C15 C17 110.0(3) . . ?
C14 C15 C17 112.0(3) . . ?
C16 C15 H15A 108.0 . . ?
C14 C15 H15A 108.0 . . ?
C17 C15 H15A 108.0 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C10 109.7(3) . . ?
C19 C18 C20 111.3(4) . . ?
C10 C18 C20 114.8(3) . . ?
C19 C18 H18A 106.8 . . ?
C10 C18 H18A 106.8 . . ?
C20 C18 H18A 106.8 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C26 121.4(3) . . ?
C22 C21 N2 119.5(3) . . ?
C26 C21 N2 119.1(3) . . ?
C21 C22 C23 118.2(3) . . ?
C21 C22 C30 121.0(3) . . ?
C23 C22 C30 120.7(3) . . ?
C24 C23 C22 121.6(3) . . ?
C24 C23 H23A 119.2 . . ?
C22 C23 H23A 119.2 . . ?
C23 C24 C25 119.7(3) . . ?
C23 C24 H24A 120.1 . . ?
C25 C24 H24A 120.1 . . ?
C24 C25 C26 121.3(3) . . ?
C24 C25 H25A 119.4 . . ?
C26 C25 H25A 119.4 . . ?
C25 C26 C21 117.7(3) . . ?
C25 C26 C27 118.6(3) . . ?
C21 C26 C27 123.7(3) . . ?
C26 C27 C28 110.2(3) . . ?
C26 C27 C29 112.0(3) . . ?
C28 C27 C29 111.3(3) . . ?
C26 C27 H27A 107.7 . . ?
C28 C27 H27A 107.7 . . ?
C29 C27 H27A 107.7 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C22 C30 C31 111.0(3) . . ?
C22 C30 C32 114.7(3) . . ?
C31 C30 C32 110.7(3) . . ?
C22 C30 H30A 106.6 . . ?
C31 C30 H30A 106.6 . . ?
C32 C30 H30A 106.6 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C38 C33 C34 116.5(3) . . ?
C38 C33 Zn1 132.2(2) . . ?
C34 C33 Zn1 110.4(2) . . ?
C35 C34 C33 121.9(3) . . ?
C35 C34 C40 120.3(3) . . ?
C33 C34 C40 117.8(3) . . ?
C36 C35 C34 120.1(3) . . ?
C36 C35 H35A 119.9 . . ?
C34 C35 H35A 119.9 . . ?
C37 C36 C35 119.6(3) . . ?
C37 C36 H36A 120.2 . . ?
C35 C36 H36A 120.2 . . ?
C36 C37 C38 120.8(3) . . ?
C36 C37 H37A 119.6 . . ?
C38 C37 H37A 119.6 . . ?
C37 C38 C33 121.1(3) . . ?
C37 C38 C39 119.9(3) . . ?
C33 C38 C39 118.9(3) . . ?
N3 C39 C38 123.9(3) . . ?
N3 C39 H39A 118.0 . . ?
C38 C39 H39A 118.0 . . ?
N4 C40 C34 121.2(3) . . ?
N4 C40 H40A 119.4 . . ?
C34 C40 H40A 119.4 . . ?
C42 C41 C46 122.0(3) . . ?
C42 C41 N3 122.2(3) . . ?
C46 C41 N3 115.7(3) . . ?
C43 C42 C41 117.1(3) . . ?
C43 C42 C50 119.4(3) . . ?
C41 C42 C50 123.5(3) . . ?
C44 C43 C42 121.4(4) . . ?
C44 C43 H43A 119.3 . . ?
C42 C43 H43A 119.3 . . ?
C45 C44 C43 120.3(4) . . ?
C45 C44 H44A 119.8 . . ?
C43 C44 H44A 119.8 . . ?
C44 C45 C46 121.0(4) . . ?
C44 C45 H45A 119.5 . . ?
C46 C45 H45A 119.5 . . ?
C45 C46 C41 118.1(4) . . ?
C45 C46 C47 121.8(4) . . ?
C41 C46 C47 120.1(3) . . ?
C48 C47 C49 112.1(4) . . ?
C48 C47 C46 111.0(3) . . ?
C49 C47 C46 113.6(4) . . ?
C48 C47 H47A 106.5 . . ?
C49 C47 H47A 106.5 . . ?
C46 C47 H47A 106.5 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C42 C50 C51 112.1(3) . . ?
C42 C50 C52 112.1(3) . . ?
C51 C50 C52 109.8(3) . . ?
C42 C50 H50A 107.5 . . ?
C51 C50 H50A 107.5 . . ?
C52 C50 H50A 107.5 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C58 C53 C54 121.7(3) . . ?
C58 C53 N4 118.0(3) . . ?
C54 C53 N4 120.2(3) . . ?
C55 C54 C53 117.1(3) . . ?
C55 C54 C62 120.4(3) . . ?
C53 C54 C62 122.5(3) . . ?
C56 C55 C54 121.9(4) . . ?
C56 C55 H55A 119.0 . . ?
C54 C55 H55A 119.0 . . ?
C55 C56 C57 120.4(3) . . ?
C55 C56 H56A 119.8 . . ?
C57 C56 H56A 119.8 . . ?
C56 C57 C58 120.8(3) . . ?
C56 C57 H57A 119.6 . . ?
C58 C57 H57A 119.6 . . ?
C53 C58 C57 118.2(3) . . ?
C53 C58 C59 122.1(3) . . ?
C57 C58 C59 119.7(3) . . ?
C58 C59 C60 110.6(3) . . ?
C58 C59 C61 111.4(4) . . ?
C60 C59 C61 111.2(4) . . ?
C58 C59 H59A 107.8 . . ?
C60 C59 H59A 107.8 . . ?
C61 C59 H59A 107.8 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C63 C62 C54 110.1(3) . . ?
C63 C62 C64 110.1(3) . . ?
C54 C62 C64 114.6(3) . . ?
C63 C62 H62A 107.2 . . ?
C54 C62 H62A 107.2 . . ?
C64 C62 H62A 107.2 . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 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
C6 C1 C2 C3 3.3(4) . . . . ?
Zn1 C1 C2 C3 176.5(2) . . . . ?
C6 C1 C2 C8 -173.9(2) . . . . ?
Zn1 C1 C2 C8 -0.7(4) . . . . ?
C1 C2 C3 C4 -2.2(5) . . . . ?
C8 C2 C3 C4 175.1(3) . . . . ?
C2 C3 C4 C5 0.0(5) . . . . ?
C3 C4 C5 C6 0.8(5) . . . . ?
C4 C5 C6 C1 0.6(5) . . . . ?
C4 C5 C6 C7 178.3(3) . . . . ?
C2 C1 C6 C5 -2.6(4) . . . . ?
Zn1 C1 C6 C5 -177.3(2) . . . . ?
C2 C1 C6 C7 179.7(2) . . . . ?
Zn1 C1 C6 C7 4.9(3) . . . . ?
C21 N2 C7 C6 171.6(2) . . . . ?
Zn1 N2 C7 C6 -2.9(3) . . . . ?
C5 C6 C7 N2 -179.0(3) . . . . ?
C1 C6 C7 N2 -1.1(4) . . . . ?
C9 N1 C8 C2 -176.6(3) . . . . ?
C1 C2 C8 N1 174.8(3) . . . . ?
C3 C2 C8 N1 -2.4(4) . . . . ?
C8 N1 C9 C10 -94.5(4) . . . . ?
C8 N1 C9 C14 92.3(4) . . . . ?
C14 C9 C10 C11 -1.3(5) . . . . ?
N1 C9 C10 C11 -174.3(3) . . . . ?
C14 C9 C10 C18 176.0(3) . . . . ?
N1 C9 C10 C18 3.0(5) . . . . ?
C9 C10 C11 C12 1.0(6) . . . . ?
C18 C10 C11 C12 -176.3(4) . . . . ?
C10 C11 C12 C13 0.1(7) . . . . ?
C11 C12 C13 C14 -0.9(7) . . . . ?
C12 C13 C14 C9 0.6(6) . . . . ?
C12 C13 C14 C15 -179.6(4) . . . . ?
C10 C9 C14 C13 0.5(5) . . . . ?
N1 C9 C14 C13 173.6(3) . . . . ?
C10 C9 C14 C15 -179.3(3) . . . . ?
N1 C9 C14 C15 -6.2(5) . . . . ?
C13 C14 C15 C16 76.2(4) . . . . ?
C9 C14 C15 C16 -104.0(4) . . . . ?
C13 C14 C15 C17 -47.0(4) . . . . ?
C9 C14 C15 C17 132.8(3) . . . . ?
C11 C10 C18 C19 94.9(5) . . . . ?
C9 C10 C18 C19 -82.3(5) . . . . ?
C11 C10 C18 C20 -31.3(5) . . . . ?
C9 C10 C18 C20 151.4(4) . . . . ?
C7 N2 C21 C22 123.0(3) . . . . ?
Zn1 N2 C21 C22 -64.4(4) . . . . ?
C7 N2 C21 C26 -59.6(4) . . . . ?
Zn1 N2 C21 C26 113.0(3) . . . . ?
C26 C21 C22 C23 1.6(4) . . . . ?
N2 C21 C22 C23 178.9(3) . . . . ?
C26 C21 C22 C30 179.3(3) . . . . ?
N2 C21 C22 C30 -3.4(4) . . . . ?
C21 C22 C23 C24 -0.4(5) . . . . ?
C30 C22 C23 C24 -178.2(3) . . . . ?
C22 C23 C24 C25 -0.4(6) . . . . ?
C23 C24 C25 C26 0.1(5) . . . . ?
C24 C25 C26 C21 1.0(5) . . . . ?
C24 C25 C26 C27 -176.3(3) . . . . ?
C22 C21 C26 C25 -1.8(4) . . . . ?
N2 C21 C26 C25 -179.1(3) . . . . ?
C22 C21 C26 C27 175.4(3) . . . . ?
N2 C21 C26 C27 -2.0(4) . . . . ?
C25 C26 C27 C28 58.4(4) . . . . ?
C21 C26 C27 C28 -118.7(3) . . . . ?
C25 C26 C27 C29 -66.0(4) . . . . ?
C21 C26 C27 C29 116.9(3) . . . . ?
C21 C22 C30 C31 -93.4(4) . . . . ?
C23 C22 C30 C31 84.3(4) . . . . ?
C21 C22 C30 C32 140.2(4) . . . . ?
C23 C22 C30 C32 -42.1(5) . . . . ?
C38 C33 C34 C35 0.6(4) . . . . ?
Zn1 C33 C34 C35 -170.1(2) . . . . ?
C38 C33 C34 C40 -178.0(3) . . . . ?
Zn1 C33 C34 C40 11.2(3) . . . . ?
C33 C34 C35 C36 0.6(5) . . . . ?
C40 C34 C35 C36 179.3(3) . . . . ?
C34 C35 C36 C37 -1.4(5) . . . . ?
C35 C36 C37 C38 0.9(5) . . . . ?
C36 C37 C38 C33 0.4(5) . . . . ?
C36 C37 C38 C39 -176.3(3) . . . . ?
C34 C33 C38 C37 -1.1(4) . . . . ?
Zn1 C33 C38 C37 167.1(2) . . . . ?
C34 C33 C38 C39 175.6(3) . . . . ?
Zn1 C33 C38 C39 -16.2(4) . . . . ?
C41 N3 C39 C38 172.8(3) . . . . ?
C37 C38 C39 N3 -3.2(5) . . . . ?
C33 C38 C39 N3 -179.9(3) . . . . ?
C53 N4 C40 C34 174.2(3) . . . . ?
Zn1 N4 C40 C34 -7.8(3) . . . . ?
C35 C34 C40 N4 179.8(3) . . . . ?
C33 C34 C40 N4 -1.5(4) . . . . ?
C39 N3 C41 C42 71.9(4) . . . . ?
C39 N3 C41 C46 -111.5(3) . . . . ?
C46 C41 C42 C43 1.9(5) . . . . ?
N3 C41 C42 C43 178.3(3) . . . . ?
C46 C41 C42 C50 -177.1(3) . . . . ?
N3 C41 C42 C50 -0.8(5) . . . . ?
C41 C42 C43 C44 -0.2(5) . . . . ?
C50 C42 C43 C44 178.9(3) . . . . ?
C42 C43 C44 C45 -1.1(5) . . . . ?
C43 C44 C45 C46 0.7(6) . . . . ?
C44 C45 C46 C41 0.9(5) . . . . ?
C44 C45 C46 C47 -178.2(4) . . . . ?
C42 C41 C46 C45 -2.3(5) . . . . ?
N3 C41 C46 C45 -178.9(3) . . . . ?
C42 C41 C46 C47 176.9(3) . . . . ?
N3 C41 C46 C47 0.3(5) . . . . ?
C45 C46 C47 C48 97.0(5) . . . . ?
C41 C46 C47 C48 -82.1(5) . . . . ?
C45 C46 C47 C49 -30.3(5) . . . . ?
C41 C46 C47 C49 150.5(4) . . . . ?
C43 C42 C50 C51 68.1(4) . . . . ?
C41 C42 C50 C51 -112.8(4) . . . . ?
C43 C42 C50 C52 -55.9(4) . . . . ?
C41 C42 C50 C52 123.1(4) . . . . ?
C40 N4 C53 C58 116.0(3) . . . . ?
Zn1 N4 C53 C58 -61.1(4) . . . . ?
C40 N4 C53 C54 -66.4(4) . . . . ?
Zn1 N4 C53 C54 116.4(3) . . . . ?
C58 C53 C54 C55 -0.2(5) . . . . ?
N4 C53 C54 C55 -177.7(3) . . . . ?
C58 C53 C54 C62 176.7(3) . . . . ?
N4 C53 C54 C62 -0.7(5) . . . . ?
C53 C54 C55 C56 0.4(5) . . . . ?
C62 C54 C55 C56 -176.7(3) . . . . ?
C54 C55 C56 C57 -0.3(6) . . . . ?
C55 C56 C57 C58 0.0(6) . . . . ?
C54 C53 C58 C57 0.0(5) . . . . ?
N4 C53 C58 C57 177.5(3) . . . . ?
C54 C53 C58 C59 177.9(3) . . . . ?
N4 C53 C58 C59 -4.6(5) . . . . ?
C56 C57 C58 C53 0.1(5) . . . . ?
C56 C57 C58 C59 -177.9(4) . . . . ?
C53 C58 C59 C60 -113.3(4) . . . . ?
C57 C58 C59 C60 64.6(5) . . . . ?
C53 C58 C59 C61 122.5(4) . . . . ?
C57 C58 C59 C61 -59.6(5) . . . . ?
C55 C54 C62 C63 100.7(4) . . . . ?
C53 C54 C62 C63 -76.2(4) . . . . ?
C55 C54 C62 C64 -24.1(5) . . . . ?
C53 C54 C62 C64 159.0(3) . . . . ?

_refine_diff_density_max         0.291
_refine_diff_density_min         -0.442
_refine_diff_density_rms         0.052

####################################################################### 
# 
# 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_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1582605'
_audit_update_record             
;
2017-10-27 deposited with the CCDC.
2018-02-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H69 Cl2 Li N2 O4 Zn'
_chemical_formula_weight         881.26

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'

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

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

_cell_length_a                   21.774(3)
_cell_length_b                   21.338(3)
_cell_length_c                   10.5392(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4896.7(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9585
_cell_measurement_theta_min      2.67
_cell_measurement_theta_max      23.56

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.195
_exptl_crystal_F_000             1880
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.753
_exptl_crystal_size_mid          0.737
_exptl_crystal_size_min          0.504
_exptl_absorpt_coefficient_mu    0.652
_shelx_estimated_absorpt_T_min   0.639
_shelx_estimated_absorpt_T_max   0.735
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6470
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS, Bruker (2003)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            81417
_diffrn_reflns_av_unetI/netI     0.0245
_diffrn_reflns_av_R_equivalents  0.0590
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.871
_diffrn_reflns_theta_max         28.383
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6269
_reflns_number_gt                4001
_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       'APEX II (Bruker, 2009)'
_computing_cell_refinement       'APEX II (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker)'
_computing_structure_solution    'XT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'

_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)+(0.0782P)²+2.9971P] 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         6269
_refine_ls_number_parameters     439
_refine_ls_number_restraints     418
_refine_ls_R_factor_all          0.0911
_refine_ls_R_factor_gt           0.0539
_refine_ls_wR_factor_ref         0.1718
_refine_ls_wR_factor_gt          0.1413
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.062
_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 0.58724(2) 0.7500 0.16390(4) 0.06074(18) Uani 1 2 d S T P . .
Cl1 Cl 0.68883(5) 0.7500 0.21113(12) 0.0717(3) Uani 1 2 d S T P . .
C1 C 0.55437(11) 0.86527(12) -0.0106(2) 0.0490(6) Uani 1 1 d . . . . .
H1A H 0.5440 0.9032 -0.0525 0.059 Uiso 1 1 calc R U . . .
N1 N 0.57755(8) 0.86779(9) 0.0990(2) 0.0441(4) Uani 1 1 d . . . . .
Cl2 Cl 0.52835(6) 0.7500 0.33909(10) 0.0745(3) Uani 1 2 d S T P . .
C2 C 0.54297(11) 0.80578(12) -0.0752(2) 0.0493(6) Uani 1 1 d . . . . .
C3 C 0.55552(15) 0.7500 -0.0112(3) 0.0452(7) Uani 1 2 d S T P . .
C4 C 0.51867(15) 0.80560(15) -0.1975(3) 0.0674(8) Uani 1 1 d . . . . .
H4A H 0.5098 0.8442 -0.2386 0.081 Uiso 1 1 calc R U . . .
C5 C 0.5075(2) 0.7500 -0.2592(4) 0.0744(12) Uani 1 2 d S T P . .
H5A H 0.4922 0.7500 -0.3437 0.089 Uiso 1 2 calc R U P . .
C6 C 0.58570(11) 0.92725(11) 0.1578(2) 0.0468(5) Uani 1 1 d . . . . .
C7 C 0.53629(12) 0.95403(12) 0.2237(3) 0.0553(6) Uani 1 1 d . . . . .
C8 C 0.54576(15) 1.01208(14) 0.2797(3) 0.0722(8) Uani 1 1 d . . . . .
H8A H 0.5128 1.0315 0.3237 0.087 Uiso 1 1 calc R U . . .
C9 C 0.60125(17) 1.04231(15) 0.2735(4) 0.0827(10) Uani 1 1 d . . . . .
H9A H 0.6062 1.0824 0.3113 0.099 Uiso 1 1 calc R U . . .
C10 C 0.64945(15) 1.01440(15) 0.2124(4) 0.0724(8) Uani 1 1 d . . . . .
H10A H 0.6880 1.0352 0.2100 0.087 Uiso 1 1 calc R U . . .
C11 C 0.64351(12) 0.95608(13) 0.1536(3) 0.0557(6) Uani 1 1 d . . . . .
C12 C 0.69751(12) 0.92510(15) 0.0892(3) 0.0633(7) Uani 1 1 d . . . . .
H12A H 0.6860 0.8805 0.0720 0.076 Uiso 1 1 calc R U . . .
C13 C 0.75510(16) 0.9245(2) 0.1713(4) 0.1006(13) Uani 1 1 d . . . . .
H13A H 0.7459 0.9044 0.2527 0.151 Uiso 1 1 calc R U . . .
H13B H 0.7876 0.9011 0.1278 0.151 Uiso 1 1 calc R U . . .
H13C H 0.7688 0.9676 0.1862 0.151 Uiso 1 1 calc R U . . .
C14 C 0.71060(19) 0.9558(2) -0.0364(4) 0.1081(14) Uani 1 1 d . . . . .
H14A H 0.7457 0.9351 -0.0768 0.162 Uiso 1 1 calc R U . . .
H14B H 0.6745 0.9521 -0.0914 0.162 Uiso 1 1 calc R U . . .
H14C H 0.7201 1.0002 -0.0229 0.162 Uiso 1 1 calc R U . . .
C15 C 0.47502(12) 0.92148(13) 0.2345(3) 0.0612(7) Uani 1 1 d . . . . .
H15A H 0.4805 0.8775 0.2040 0.073 Uiso 1 1 calc R U . . .
C16 C 0.45177(17) 0.91835(19) 0.3718(4) 0.0907(11) Uani 1 1 d . . . . .
H16A H 0.4120 0.8969 0.3739 0.136 Uiso 1 1 calc R U . . .
H16B H 0.4814 0.8952 0.4239 0.136 Uiso 1 1 calc R U . . .
H16C H 0.4471 0.9609 0.4052 0.136 Uiso 1 1 calc R U . . .
C17 C 0.42764(15) 0.95257(18) 0.1493(4) 0.0878(11) Uani 1 1 d . . . . .
H17A H 0.3882 0.9308 0.1578 0.132 Uiso 1 1 calc R U . . .
H17B H 0.4227 0.9965 0.1744 0.132 Uiso 1 1 calc R U . . .
H17C H 0.4414 0.9505 0.0609 0.132 Uiso 1 1 calc R U . . .
O1 O 0.7849(3) 0.7500 0.8091(6) 0.1525(19) Uani 1 2 d DS TU P . .
C20 C 0.7877(10) 0.7012(10) 0.899(2) 0.118(6) Uani 0.25 1 d D U P A -1
H20A H 0.7742 0.6603 0.8645 0.142 Uiso 0.25 1 calc R U P A -1
H20B H 0.7650 0.7110 0.9781 0.142 Uiso 0.25 1 calc R U P A -1
C21 C 0.8577(10) 0.7057(11) 0.915(3) 0.122(6) Uani 0.25 1 d D U P A -1
H21A H 0.8733 0.6773 0.9820 0.146 Uiso 0.25 1 calc R U P A -1
H21B H 0.8799 0.6980 0.8347 0.146 Uiso 0.25 1 calc R U P A -1
C22 C 0.8602(14) 0.7741(11) 0.955(3) 0.127(9) Uani 0.25 1 d D U P A -1
H22A H 0.9017 0.7920 0.9420 0.152 Uiso 0.25 1 calc R U P A -1
H22B H 0.8484 0.7793 1.0452 0.152 Uiso 0.25 1 calc R U P A -1
C23 C 0.8126(12) 0.8049(9) 0.866(2) 0.119(6) Uani 0.25 1 d D U P A -1
H23A H 0.7822 0.8300 0.9136 0.142 Uiso 0.25 1 calc R U P A -1
H23B H 0.8327 0.8317 0.8013 0.142 Uiso 0.25 1 calc R U P A -1
C20' C 0.7587(7) 0.7712(9) 0.9175(13) 0.106(6) Uani 0.25 1 d D U P A -2
H20C H 0.7314 0.7393 0.9558 0.127 Uiso 0.25 1 calc R U P A -2
H20D H 0.7351 0.8102 0.9028 0.127 Uiso 0.25 1 calc R U P A -2
C21' C 0.8144(8) 0.7827(11) 0.9978(19) 0.123(6) Uani 0.25 1 d D U P A -2
H21C H 0.8034 0.7893 1.0880 0.148 Uiso 0.25 1 calc R U P A -2
H21D H 0.8385 0.8190 0.9668 0.148 Uiso 0.25 1 calc R U P A -2
C22' C 0.8477(14) 0.7219(15) 0.978(2) 0.128(8) Uani 0.25 1 d D U P A -2
H22C H 0.8265 0.6865 1.0198 0.153 Uiso 0.25 1 calc R U P A -2
H22D H 0.8908 0.7241 1.0079 0.153 Uiso 0.25 1 calc R U P A -2
C23' C 0.8437(10) 0.7179(13) 0.8323(17) 0.137(7) Uani 0.25 1 d D U P A -2
H23C H 0.8783 0.7399 0.7910 0.165 Uiso 0.25 1 calc R U P A -2
H23D H 0.8425 0.6738 0.8028 0.165 Uiso 0.25 1 calc R U P A -2
O2 O 0.8274(5) 0.7582(8) 0.5320(8) 0.080(3) Uani 0.25 1 d D U P A -1
C24 C 0.8322(12) 0.8055(8) 0.4341(18) 0.088(6) Uani 0.25 1 d D U P A -1
H24A H 0.8465 0.8458 0.4704 0.105 Uiso 0.25 1 calc R U P A -1
H24B H 0.7920 0.8123 0.3926 0.105 Uiso 0.25 1 calc R U P A -1
C25 C 0.8784(17) 0.7804(12) 0.341(3) 0.096(7) Uani 0.25 1 d D U P A -1
H25A H 0.8699 0.7956 0.2537 0.115 Uiso 0.25 1 calc R U P A -1
H25B H 0.9208 0.7923 0.3647 0.115 Uiso 0.25 1 calc R U P A -1
C26 C 0.8691(14) 0.7111(12) 0.350(2) 0.087(5) Uani 0.25 1 d D U P A -1
H26A H 0.9051 0.6877 0.3177 0.105 Uiso 0.25 1 calc R U P A -1
H26B H 0.8317 0.6975 0.3044 0.105 Uiso 0.25 1 calc R U P A -1
C27 C 0.8621(9) 0.7038(8) 0.4923(18) 0.084(4) Uani 0.25 1 d D U P A -1
H27A H 0.8398 0.6647 0.5130 0.100 Uiso 0.25 1 calc R U P A -1
H27B H 0.9028 0.7028 0.5343 0.100 Uiso 0.25 1 calc R U P A -1
O2' O 0.7962(3) 0.7577(11) 0.4498(12) 0.094(4) Uani 0.25 1 d D U P B -2
C24' C 0.8401(9) 0.7809(12) 0.350(2) 0.138(7) Uani 0.25 1 d D U P B -2
H24C H 0.8393 0.7541 0.2733 0.165 Uiso 0.25 1 calc R U P B -2
H24D H 0.8316 0.8249 0.3260 0.165 Uiso 0.25 1 calc R U P B -2
C25' C 0.8979(7) 0.7750(11) 0.419(3) 0.140(8) Uani 0.25 1 d D U P B -2
H25C H 0.9064 0.8131 0.4694 0.168 Uiso 0.25 1 calc R U P B -2
H25D H 0.9325 0.7678 0.3595 0.168 Uiso 0.25 1 calc R U P B -2
C26' C 0.8880(8) 0.7189(11) 0.503(3) 0.148(9) Uani 0.25 1 d D U P B -2
H26C H 0.9173 0.6851 0.4817 0.178 Uiso 0.25 1 calc R U P B -2
H26D H 0.8939 0.7305 0.5934 0.178 Uiso 0.25 1 calc R U P B -2
C27' C 0.8243(9) 0.6978(10) 0.481(3) 0.130(8) Uani 0.25 1 d D U P B -2
H27C H 0.8216 0.6676 0.4103 0.156 Uiso 0.25 1 calc R U P B -2
H27D H 0.8060 0.6791 0.5586 0.156 Uiso 0.25 1 calc R U P B -2
O3 O 0.7042(4) 0.8208(3) 0.5939(9) 0.105(2) Uani 0.5 1 d D U P A 1
C28 C 0.6560(8) 0.8374(8) 0.6594(15) 0.234(9) Uani 0.5 1 d D U P A 1
H28A H 0.6690 0.8510 0.7451 0.281 Uiso 0.5 1 calc R U P A 1
H28B H 0.6283 0.8010 0.6691 0.281 Uiso 0.5 1 calc R U P A 1
C29 C 0.6227(8) 0.8887(9) 0.5974(18) 0.204(9) Uani 0.5 1 d D U P A 1
H29A H 0.5790 0.8775 0.5847 0.245 Uiso 0.5 1 calc R U P A 1
H29B H 0.6249 0.9274 0.6489 0.245 Uiso 0.5 1 calc R U P A 1
C30 C 0.6523(8) 0.8970(10) 0.4805(18) 0.190(8) Uani 0.5 1 d D U P A 1
H30A H 0.6581 0.9421 0.4623 0.228 Uiso 0.5 1 calc R U P A 1
H30B H 0.6278 0.8781 0.4110 0.228 Uiso 0.5 1 calc R U P A 1
C31 C 0.7114(7) 0.8655(8) 0.4922(15) 0.169(6) Uani 0.5 1 d D U P A 1
O3' O 0.6761(3) 0.8231(3) 0.5047(6) 0.109(2) Uani 0.5 1 d D U P B 2
C28' C 0.7001(9) 0.8447(9) 0.6219(14) 0.173(7) Uani 0.5 1 d D U P B 2
H28C H 0.7437 0.8571 0.6135 0.208 Uiso 0.5 1 calc R U P B 2
H28D H 0.6964 0.8123 0.6888 0.208 Uiso 0.5 1 calc R U P B 2
C29' C 0.6611(7) 0.8991(8) 0.6496(12) 0.164(5) Uani 0.5 1 d D U P B 2
H29C H 0.6369 0.8914 0.7276 0.197 Uiso 0.5 1 calc R U P B 2
H29D H 0.6869 0.9367 0.6635 0.197 Uiso 0.5 1 calc R U P B 2
C30' C 0.6206(9) 0.9092(9) 0.5440(16) 0.181(7) Uani 0.5 1 d D U P B 2
H30C H 0.5771 0.9063 0.5709 0.217 Uiso 0.5 1 calc R U P B 2
H30D H 0.6277 0.9510 0.5055 0.217 Uiso 0.5 1 calc R U P B 2
C31' C 0.6345(7) 0.8635(6) 0.4619(12) 0.142(6) Uani 0.5 1 d D U P B 2
H31A H 0.5965 0.8403 0.4408 0.170 Uiso 0.5 1 calc R U P B 2
H31B H 0.6501 0.8827 0.3827 0.170 Uiso 0.5 1 calc R U P B 2
Li1 Li 0.7544(7) 0.7500 0.6330(16) 0.073(4) Uiso 0.5 2 d S . P A 1
Li2 Li 0.7093(7) 0.7500 0.4247(14) 0.067(3) Uiso 0.5 2 d S . P B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 C3 1.971(3) . ?
Zn1 Cl2 2.2480(12) . ?
Zn1 Cl1 2.2674(11) . ?
Cl1 Li2 2.294(15) . ?
C1 N1 1.262(3) . ?
C1 C2 1.461(4) . ?
C1 H1A 0.9500 . ?
N1 C6 1.423(3) . ?
C2 C4 1.394(4) . ?
C2 C3 1.395(3) . ?
C3 C2 1.395(3) 7_575 ?
C4 C5 1.375(4) . ?
C4 H4A 0.9500 . ?
C5 C4 1.375(4) 7_575 ?
C5 H5A 0.9500 . ?
C6 C11 1.402(4) . ?
C6 C7 1.402(3) . ?
C7 C8 1.388(4) . ?
C7 C15 1.508(4) . ?
C8 C9 1.371(4) . ?
C8 H8A 0.9500 . ?
C9 C10 1.368(5) . ?
C9 H9A 0.9500 . ?
C10 C11 1.396(4) . ?
C10 H10A 0.9500 . ?
C11 C12 1.510(4) . ?
C12 C14 1.505(5) . ?
C12 C13 1.523(4) . ?
C12 H12A 1.0000 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C17 1.520(4) . ?
C15 C16 1.534(5) . ?
C15 H15A 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
O1 C20' 1.355(13) . ?
O1 C20 1.410(16) . ?
O1 C23 1.446(16) . ?
O1 C23' 1.472(15) . ?
O1 Li1 1.971(17) . ?
C20 C21 1.537(18) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.520(18) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.545(18) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C20' C21' 1.500(17) . ?
C20' H20C 0.9900 . ?
C20' H20D 0.9900 . ?
C21' C22' 1.502(18) . ?
C21' H21C 0.9900 . ?
C21' H21D 0.9900 . ?
C22' C23' 1.540(18) . ?
C22' H22C 0.9900 . ?
C22' H22D 0.9900 . ?
C23' H23C 0.9900 . ?
C23' H23D 0.9900 . ?
O2 C27 1.447(16) . ?
O2 C24 1.447(15) . ?
O2 Li1 1.921(19) . ?
C24 C25 1.507(17) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.495(16) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.514(18) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
O2' C27' 1.456(18) . ?
O2' C24' 1.504(17) . ?
O2' Li2 1.917(17) . ?
C24' C25' 1.457(17) . ?
C24' H24C 0.9900 . ?
C24' H24D 0.9900 . ?
C25' C26' 1.509(17) . ?
C25' H25C 0.9900 . ?
C25' H25D 0.9900 . ?
C26' C27' 1.475(17) . ?
C26' H26C 0.9900 . ?
C26' H26D 0.9900 . ?
C27' H27C 0.9900 . ?
C27' H27D 0.9900 . ?
O3 C28 1.306(11) . ?
O3 C31 1.444(12) . ?
O3 Li1 1.909(12) . ?
C28 C29 1.466(12) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.402(16) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.458(14) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
O3' C31' 1.328(10) . ?
O3' C28' 1.418(12) . ?
O3' Li2 1.916(10) . ?
C28' C29' 1.468(15) . ?
C28' H28C 0.9900 . ?
C28' H28D 0.9900 . ?
C29' C30' 1.437(14) . ?
C29' H29C 0.9900 . ?
C29' H29D 0.9900 . ?
C30' C31' 1.339(13) . ?
C30' H30C 0.9900 . ?
C30' H30D 0.9900 . ?
C31' H31A 0.9900 . ?
C31' H31B 0.9900 . ?
Li1 O3 1.909(12) 7_575 ?
Li2 O3' 1.916(10) 7_575 ?

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
C3 Zn1 Cl2 124.70(10) . . ?
C3 Zn1 Cl1 123.21(10) . . ?
Cl2 Zn1 Cl1 112.10(5) . . ?
Zn1 Cl1 Li2 113.9(4) . . ?
N1 C1 C2 122.1(2) . . ?
N1 C1 H1A 119.0 . . ?
C2 C1 H1A 119.0 . . ?
C1 N1 C6 119.1(2) . . ?
C4 C2 C3 121.3(3) . . ?
C4 C2 C1 119.8(2) . . ?
C3 C2 C1 118.9(2) . . ?
C2 C3 C2 117.1(3) . 7_575 ?
C2 C3 Zn1 121.43(16) . . ?
C2 C3 Zn1 121.43(16) 7_575 . ?
C5 C4 C2 120.5(3) . . ?
C5 C4 H4A 119.8 . . ?
C2 C4 H4A 119.8 . . ?
C4 C5 C4 119.3(4) 7_575 . ?
C4 C5 H5A 120.3 7_575 . ?
C4 C5 H5A 120.3 . . ?
C11 C6 C7 121.7(2) . . ?
C11 C6 N1 119.3(2) . . ?
C7 C6 N1 118.9(2) . . ?
C8 C7 C6 117.4(3) . . ?
C8 C7 C15 120.7(3) . . ?
C6 C7 C15 121.9(2) . . ?
C9 C8 C7 122.0(3) . . ?
C9 C8 H8A 119.0 . . ?
C7 C8 H8A 119.0 . . ?
C10 C9 C8 119.6(3) . . ?
C10 C9 H9A 120.2 . . ?
C8 C9 H9A 120.2 . . ?
C9 C10 C11 121.7(3) . . ?
C9 C10 H10A 119.1 . . ?
C11 C10 H10A 119.1 . . ?
C10 C11 C6 117.4(3) . . ?
C10 C11 C12 121.2(3) . . ?
C6 C11 C12 121.4(2) . . ?
C14 C12 C11 110.6(3) . . ?
C14 C12 C13 110.3(3) . . ?
C11 C12 C13 112.9(3) . . ?
C14 C12 H12A 107.6 . . ?
C11 C12 H12A 107.6 . . ?
C13 C12 H12A 107.6 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C7 C15 C17 110.8(2) . . ?
C7 C15 C16 112.6(3) . . ?
C17 C15 C16 110.6(3) . . ?
C7 C15 H15A 107.6 . . ?
C17 C15 H15A 107.6 . . ?
C16 C15 H15A 107.6 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C20 O1 C23 107.6(14) . . ?
C20' O1 C23' 112.5(10) . . ?
C20 O1 Li1 130.4(11) . . ?
C23 O1 Li1 122.0(10) . . ?
O1 C20 C21 94.0(15) . . ?
O1 C20 H20A 112.9 . . ?
C21 C20 H20A 112.9 . . ?
O1 C20 H20B 112.9 . . ?
C21 C20 H20B 112.9 . . ?
H20A C20 H20B 110.3 . . ?
C22 C21 C20 97.2(17) . . ?
C22 C21 H21A 112.3 . . ?
C20 C21 H21A 112.3 . . ?
C22 C21 H21B 112.3 . . ?
C20 C21 H21B 112.3 . . ?
H21A C21 H21B 109.9 . . ?
C21 C22 C23 102.4(16) . . ?
C21 C22 H22A 111.3 . . ?
C23 C22 H22A 111.3 . . ?
C21 C22 H22B 111.3 . . ?
C23 C22 H22B 111.3 . . ?
H22A C22 H22B 109.2 . . ?
O1 C23 C22 100.8(13) . . ?
O1 C23 H23A 111.6 . . ?
C22 C23 H23A 111.6 . . ?
O1 C23 H23B 111.6 . . ?
C22 C23 H23B 111.6 . . ?
H23A C23 H23B 109.4 . . ?
O1 C20' C21' 100.9(12) . . ?
O1 C20' H20C 111.6 . . ?
C21' C20' H20C 111.6 . . ?
O1 C20' H20D 111.6 . . ?
C21' C20' H20D 111.6 . . ?
H20C C20' H20D 109.4 . . ?
C20' C21' C22' 99.8(15) . . ?
C20' C21' H21C 111.8 . . ?
C22' C21' H21C 111.8 . . ?
C20' C21' H21D 111.8 . . ?
C22' C21' H21D 111.8 . . ?
H21C C21' H21D 109.5 . . ?
C21' C22' C23' 99.2(15) . . ?
C21' C22' H22C 111.9 . . ?
C23' C22' H22C 111.9 . . ?
C21' C22' H22D 111.9 . . ?
C23' C22' H22D 111.9 . . ?
H22C C22' H22D 109.6 . . ?
O1 C23' C22' 100.9(13) . . ?
O1 C23' H23C 111.6 . . ?
C22' C23' H23C 111.6 . . ?
O1 C23' H23D 111.6 . . ?
C22' C23' H23D 111.6 . . ?
H23C C23' H23D 109.4 . . ?
C27 O2 C24 108.4(9) . . ?
C27 O2 Li1 121.3(12) . . ?
C24 O2 Li1 121.2(13) . . ?
O2 C24 C25 105.4(13) . . ?
O2 C24 H24A 110.7 . . ?
C25 C24 H24A 110.7 . . ?
O2 C24 H24B 110.7 . . ?
C25 C24 H24B 110.7 . . ?
H24A C24 H24B 108.8 . . ?
C26 C25 C24 102.6(18) . . ?
C26 C25 H25A 111.3 . . ?
C24 C25 H25A 111.3 . . ?
C26 C25 H25B 111.3 . . ?
C24 C25 H25B 111.3 . . ?
H25A C25 H25B 109.2 . . ?
C25 C26 C27 100.5(18) . . ?
C25 C26 H26A 111.7 . . ?
C27 C26 H26A 111.7 . . ?
C25 C26 H26B 111.7 . . ?
C27 C26 H26B 111.7 . . ?
H26A C26 H26B 109.4 . . ?
O2 C27 C26 104.8(12) . . ?
O2 C27 H27A 110.8 . . ?
C26 C27 H27A 110.8 . . ?
O2 C27 H27B 110.8 . . ?
C26 C27 H27B 110.8 . . ?
H27A C27 H27B 108.9 . . ?
C27' O2' C24' 100.4(15) . . ?
C27' O2' Li2 111.8(14) . . ?
C24' O2' Li2 124.0(11) . . ?
C25' C24' O2' 100.0(14) . . ?
C25' C24' H24C 111.8 . . ?
O2' C24' H24C 111.8 . . ?
C25' C24' H24D 111.8 . . ?
O2' C24' H24D 111.8 . . ?
H24C C24' H24D 109.5 . . ?
C24' C25' C26' 103.8(14) . . ?
C24' C25' H25C 111.0 . . ?
C26' C25' H25C 111.0 . . ?
C24' C25' H25D 111.0 . . ?
C26' C25' H25D 111.0 . . ?
H25C C25' H25D 109.0 . . ?
C27' C26' C25' 106.5(15) . . ?
C27' C26' H26C 110.4 . . ?
C25' C26' H26C 110.4 . . ?
C27' C26' H26D 110.4 . . ?
C25' C26' H26D 110.4 . . ?
H26C C26' H26D 108.6 . . ?
O2' C27' C26' 99.4(14) . . ?
O2' C27' H27C 111.9 . . ?
C26' C27' H27C 111.9 . . ?
O2' C27' H27D 111.9 . . ?
C26' C27' H27D 111.9 . . ?
H27C C27' H27D 109.6 . . ?
C28 O3 C31 107.4(8) . . ?
C28 O3 Li1 124.2(8) . . ?
C31 O3 Li1 128.4(8) . . ?
O3 C28 C29 111.4(9) . . ?
O3 C28 H28A 109.3 . . ?
C29 C28 H28A 109.3 . . ?
O3 C28 H28B 109.3 . . ?
C29 C28 H28B 109.3 . . ?
H28A C28 H28B 108.0 . . ?
C30 C29 C28 105.0(10) . . ?
C30 C29 H29A 110.8 . . ?
C28 C29 H29A 110.8 . . ?
C30 C29 H29B 110.8 . . ?
C28 C29 H29B 110.8 . . ?
H29A C29 H29B 108.8 . . ?
C29 C30 C31 105.9(11) . . ?
C29 C30 H30A 110.6 . . ?
C31 C30 H30A 110.6 . . ?
C29 C30 H30B 110.6 . . ?
C31 C30 H30B 110.6 . . ?
H30A C30 H30B 108.7 . . ?
O3 C31 C30 105.7(10) . . ?
C31' O3' C28' 109.7(9) . . ?
C31' O3' Li2 129.5(7) . . ?
C28' O3' Li2 120.6(9) . . ?
O3' C28' C29' 102.5(9) . . ?
O3' C28' H28C 111.3 . . ?
C29' C28' H28C 111.3 . . ?
O3' C28' H28D 111.3 . . ?
C29' C28' H28D 111.3 . . ?
H28C C28' H28D 109.2 . . ?
C30' C29' C28' 108.6(9) . . ?
C30' C29' H29C 110.0 . . ?
C28' C29' H29C 110.0 . . ?
C30' C29' H29D 110.0 . . ?
C28' C29' H29D 110.0 . . ?
H29C C29' H29D 108.3 . . ?
C31' C30' C29' 104.6(10) . . ?
C31' C30' H30C 110.8 . . ?
C29' C30' H30C 110.8 . . ?
C31' C30' H30D 110.8 . . ?
C29' C30' H30D 110.8 . . ?
H30C C30' H30D 108.9 . . ?
O3' C31' C30' 114.1(9) . . ?
O3' C31' H31A 108.7 . . ?
C30' C31' H31A 108.7 . . ?
O3' C31' H31B 108.7 . . ?
C30' C31' H31B 108.7 . . ?
H31A C31' H31B 107.6 . . ?
O3 Li1 O3 104.6(10) 7_575 . ?
O3 Li1 O2 115.2(8) 7_575 . ?
O3 Li1 O2 106.4(7) . . ?
O3 Li1 O1 113.3(6) 7_575 . ?
O3 Li1 O1 113.3(6) . . ?
O2 Li1 O1 104.1(8) . . ?
O3' Li2 O3' 109.1(9) . 7_575 ?
O3' Li2 O2' 104.0(8) . . ?
O3' Li2 O2' 112.5(9) 7_575 . ?
O3' Li2 Cl1 111.0(5) . . ?
O3' Li2 Cl1 111.0(5) 7_575 . ?
O2' Li2 Cl1 109.1(8) . . ?

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
C2 C1 N1 C6 -178.1(2) . . . . ?
N1 C1 C2 C4 -178.4(3) . . . . ?
N1 C1 C2 C3 3.0(4) . . . . ?
C4 C2 C3 C2 0.3(5) . . . 7_575 ?
C1 C2 C3 C2 178.86(18) . . . 7_575 ?
C4 C2 C3 Zn1 -177.9(2) . . . . ?
C1 C2 C3 Zn1 0.7(4) . . . . ?
C3 C2 C4 C5 -1.2(5) . . . . ?
C1 C2 C4 C5 -179.8(3) . . . . ?
C2 C4 C5 C4 2.1(7) . . . 7_575 ?
C1 N1 C6 C11 -98.4(3) . . . . ?
C1 N1 C6 C7 84.7(3) . . . . ?
C11 C6 C7 C8 3.2(4) . . . . ?
N1 C6 C7 C8 -179.9(3) . . . . ?
C11 C6 C7 C15 -176.5(3) . . . . ?
N1 C6 C7 C15 0.3(4) . . . . ?
C6 C7 C8 C9 -1.0(5) . . . . ?
C15 C7 C8 C9 178.8(3) . . . . ?
C7 C8 C9 C10 -1.2(6) . . . . ?
C8 C9 C10 C11 1.3(6) . . . . ?
C9 C10 C11 C6 0.9(5) . . . . ?
C9 C10 C11 C12 -178.5(3) . . . . ?
C7 C6 C11 C10 -3.2(4) . . . . ?
N1 C6 C11 C10 180.0(3) . . . . ?
C7 C6 C11 C12 176.2(3) . . . . ?
N1 C6 C11 C12 -0.6(4) . . . . ?
C10 C11 C12 C14 -75.7(4) . . . . ?
C6 C11 C12 C14 104.9(4) . . . . ?
C10 C11 C12 C13 48.5(4) . . . . ?
C6 C11 C12 C13 -130.9(3) . . . . ?
C8 C7 C15 C17 74.3(4) . . . . ?
C6 C7 C15 C17 -106.0(3) . . . . ?
C8 C7 C15 C16 -50.2(4) . . . . ?
C6 C7 C15 C16 129.6(3) . . . . ?
C23 O1 C20 C21 -56(2) . . . . ?
Li1 O1 C20 C21 121.1(15) . . . . ?
O1 C20 C21 C22 58(3) . . . . ?
C20 C21 C22 C23 -41(3) . . . . ?
C20 O1 C23 C22 30(3) . . . . ?
Li1 O1 C23 C22 -147.1(18) . . . . ?
C21 C22 C23 O1 9(3) . . . . ?
C23' O1 C20' C21' 29(2) . . . . ?
O1 C20' C21' C22' -48.4(18) . . . . ?
C20' C21' C22' C23' 48(2) . . . . ?
C20' O1 C23' C22' 1(3) . . . . ?
C21' C22' C23' O1 -31(3) . . . . ?
C27 O2 C24 C25 -7(3) . . . . ?
Li1 O2 C24 C25 -155(2) . . . . ?
O2 C24 C25 C26 31(4) . . . . ?
C24 C25 C26 C27 -42(4) . . . . ?
C24 O2 C27 C26 -19(3) . . . . ?
Li1 O2 C27 C26 127.9(16) . . . . ?
C25 C26 C27 O2 38(3) . . . . ?
C27' O2' C24' C25' -53(3) . . . . ?
Li2 O2' C24' C25' -178.3(17) . . . . ?
O2' C24' C25' C26' 33(3) . . . . ?
C24' C25' C26' C27' -2(3) . . . . ?
C24' O2' C27' C26' 50(2) . . . . ?
Li2 O2' C27' C26' -176.2(17) . . . . ?
C25' C26' C27' O2' -30(3) . . . . ?
C31 O3 C28 C29 8(3) . . . . ?
Li1 O3 C28 C29 -172.9(17) . . . . ?
O3 C28 C29 C30 6(3) . . . . ?
C28 C29 C30 C31 -17(3) . . . . ?
C28 O3 C31 C30 -18(2) . . . . ?
Li1 O3 C31 C30 162.5(14) . . . . ?
C29 C30 C31 O3 22(3) . . . . ?
C31' O3' C28' C29' 7(2) . . . . ?
Li2 O3' C28' C29' -178.4(11) . . . . ?
O3' C28' C29' C30' -5(2) . . . . ?
C28' C29' C30' C31' 1(3) . . . . ?
C28' O3' C31' C30' -7(3) . . . . ?
Li2 O3' C31' C30' 178.8(16) . . . . ?
C29' C30' C31' O3' 4(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
C20' H20C Cl1 0.99 2.86 3.478(15) 121.6 1_556
C21' H21C Cl1 0.99 2.93 3.61(2) 126.0 1_556
C25' H25D Cl2 0.99 2.98 3.97(3) 174.4 6_656
C31' H31A Cl2 0.99 2.66 3.589(15) 157.0 .
C20' H20C Cl1 0.99 2.86 3.478(15) 121.6 1_556
C21' H21C Cl1 0.99 2.93 3.61(2) 126.0 1_556
C25' H25D Cl2 0.99 2.98 3.97(3) 174.4 6_656
C31' H31A Cl2 0.99 2.66 3.589(15) 157.0 .

_refine_diff_density_max         0.477
_refine_diff_density_min         -0.655
_refine_diff_density_rms         0.049

####################################################################### 
# 
# 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_shelx_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1582603'
_audit_update_record             
;
2017-10-27 deposited with the CCDC.
2018-02-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C64 H80 N4 Zn2'
_chemical_formula_weight         1036.06

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

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

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

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

_cell_length_a                   21.465(2)
_cell_length_b                   15.5065(14)
_cell_length_c                   19.1466(18)
_cell_angle_alpha                90
_cell_angle_beta                 114.8170(10)
_cell_angle_gamma                90
_cell_volume                     5784.3(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9928
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      25.87

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.190
_exptl_crystal_F_000             2208
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.434
_exptl_crystal_size_mid          0.344
_exptl_crystal_size_min          0.082
_exptl_absorpt_coefficient_mu    0.870
_shelx_estimated_absorpt_T_min   0.704
_shelx_estimated_absorpt_T_max   0.932
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6412
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS, Bruker (2003)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            69330
_diffrn_reflns_av_unetI/netI     0.0550
_diffrn_reflns_av_R_equivalents  0.0594
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.678
_diffrn_reflns_theta_max         28.323
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             14211
_reflns_number_gt                7845
_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       'APEX II (Bruker, 2009)'
_computing_cell_refinement       'APEX II (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker)'
_computing_structure_solution    'XT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'

_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)+(0.0891P)²+2.6331P] 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         14211
_refine_ls_number_parameters     631
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1192
_refine_ls_R_factor_gt           0.0508
_refine_ls_wR_factor_ref         0.1798
_refine_ls_wR_factor_gt          0.1316
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.74114(2) 0.40387(2) 0.25130(2) 0.03261(11) Uani 1 1 d . . . . .
Zn2 Zn 0.75642(2) 0.59269(3) 0.25537(2) 0.04497(13) Uani 1 1 d . . . . .
N1 N 0.74915(12) 0.31650(17) 0.34291(14) 0.0349(6) Uani 1 1 d . . . . .
N3 N 0.71657(13) 0.31636(17) 0.15479(14) 0.0360(6) Uani 1 1 d . . . . .
N4 N 0.84464(14) 0.60115(18) 0.32711(16) 0.0431(7) Uani 1 1 d . . . . .
N2 N 0.67232(13) 0.62746(18) 0.18723(15) 0.0416(6) Uani 1 1 d . . . . .
C1 C 0.66922(15) 0.4637(2) 0.27792(17) 0.0338(7) Uani 1 1 d . . . . .
C2 C 0.67101(16) 0.4261(2) 0.34556(17) 0.0350(7) Uani 1 1 d . . . . .
C3 C 0.62697(18) 0.4499(2) 0.3787(2) 0.0463(8) Uani 1 1 d . . . . .
H3A H 0.6299 0.4227 0.4245 0.056 Uiso 1 1 calc R U . . .
C4 C 0.57915(19) 0.5134(2) 0.3442(2) 0.0522(10) Uani 1 1 d . . . . .
H4A H 0.5489 0.5310 0.3662 0.063 Uiso 1 1 calc R U . . .
C5 C 0.57541(17) 0.5512(2) 0.2777(2) 0.0485(9) Uani 1 1 d . . . . .
H5A H 0.5418 0.5945 0.2538 0.058 Uiso 1 1 calc R U . . .
C6 C 0.61964(15) 0.5278(2) 0.24404(18) 0.0363(7) Uani 1 1 d . . . . .
C7 C 0.61276(17) 0.5729(2) 0.1715(2) 0.0429(8) Uani 1 1 d . . . . .
H7A H 0.6088 0.5297 0.1319 0.051 Uiso 1 1 calc R U . . .
H7B H 0.5706 0.6086 0.1515 0.051 Uiso 1 1 calc R U . . .
C8 C 0.71486(16) 0.3510(2) 0.37714(18) 0.0399(8) Uani 1 1 d . . . . .
H8A H 0.7182 0.3269 0.4242 0.048 Uiso 1 1 calc R U . . .
C9 C 0.77887(17) 0.2333(2) 0.36963(17) 0.0383(7) Uani 1 1 d . . . . .
C10 C 0.73503(18) 0.1631(2) 0.36364(19) 0.0449(8) Uani 1 1 d . . . . .
C11 C 0.7665(2) 0.0837(2) 0.3916(2) 0.0563(10) Uani 1 1 d . . . . .
H11A H 0.7387 0.0350 0.3886 0.068 Uiso 1 1 calc R U . . .
C12 C 0.8368(2) 0.0744(3) 0.4233(2) 0.0619(11) Uani 1 1 d . . . . .
H12A H 0.8568 0.0202 0.4433 0.074 Uiso 1 1 calc R U . . .
C13 C 0.8779(2) 0.1433(3) 0.4261(2) 0.0571(10) Uani 1 1 d . . . . .
H13A H 0.9262 0.1357 0.4471 0.068 Uiso 1 1 calc R U . . .
C14 C 0.85021(17) 0.2239(2) 0.3988(2) 0.0463(8) Uani 1 1 d . . . . .
C15 C 0.89596(17) 0.2998(3) 0.4020(2) 0.0520(9) Uani 1 1 d . . . . .
H15A H 0.8654 0.3498 0.3764 0.062 Uiso 1 1 calc R U . . .
C16 C 0.9407(2) 0.3261(3) 0.4850(2) 0.0680(12) Uani 1 1 d . . . . .
H16A H 0.9696 0.3751 0.4853 0.102 Uiso 1 1 calc R U . . .
H16B H 0.9113 0.3425 0.5105 0.102 Uiso 1 1 calc R U . . .
H16C H 0.9698 0.2774 0.5124 0.102 Uiso 1 1 calc R U . . .
C17 C 0.9392(2) 0.2811(3) 0.3574(2) 0.0650(11) Uani 1 1 d . . . . .
H17A H 0.9681 0.3312 0.3606 0.098 Uiso 1 1 calc R U . . .
H17B H 0.9684 0.2307 0.3798 0.098 Uiso 1 1 calc R U . . .
H17C H 0.9089 0.2695 0.3034 0.098 Uiso 1 1 calc R U . . .
C18 C 0.65729(18) 0.1696(2) 0.3248(2) 0.0533(9) Uani 1 1 d . . . . .
H18A H 0.6454 0.2252 0.2957 0.064 Uiso 1 1 calc R U . . .
C19 C 0.6250(2) 0.0973(3) 0.2673(3) 0.0740(13) Uani 1 1 d . . . . .
H19A H 0.5750 0.1041 0.2437 0.111 Uiso 1 1 calc R U . . .
H19B H 0.6421 0.0996 0.2272 0.111 Uiso 1 1 calc R U . . .
H19C H 0.6370 0.0416 0.2938 0.111 Uiso 1 1 calc R U . . .
C20 C 0.6249(2) 0.1714(3) 0.3828(3) 0.0709(12) Uani 1 1 d . . . . .
H20A H 0.5749 0.1756 0.3550 0.106 Uiso 1 1 calc R U . . .
H20B H 0.6369 0.1184 0.4134 0.106 Uiso 1 1 calc R U . . .
H20C H 0.6423 0.2213 0.4168 0.106 Uiso 1 1 calc R U . . .
C21 C 0.66100(16) 0.6971(2) 0.13434(19) 0.0387(7) Uani 1 1 d . . . . .
C22 C 0.67400(17) 0.6878(2) 0.06887(19) 0.0422(8) Uani 1 1 d . . . . .
C23 C 0.66136(19) 0.7578(2) 0.0188(2) 0.0525(9) Uani 1 1 d . . . . .
H23A H 0.6696 0.7522 -0.0261 0.063 Uiso 1 1 calc R U . . .
C24 C 0.63716(19) 0.8349(3) 0.0335(2) 0.0590(10) Uani 1 1 d . . . . .
H24A H 0.6290 0.8820 -0.0009 0.071 Uiso 1 1 calc R U . . .
C25 C 0.6249(2) 0.8436(2) 0.0977(2) 0.0561(10) Uani 1 1 d . . . . .
H25A H 0.6082 0.8971 0.1071 0.067 Uiso 1 1 calc R U . . .
C26 C 0.63629(18) 0.7760(2) 0.1495(2) 0.0468(8) Uani 1 1 d . . . . .
C27 C 0.6239(2) 0.7877(3) 0.2212(3) 0.0653(11) Uani 1 1 d . . . . .
H27A H 0.6194 0.7290 0.2401 0.078 Uiso 1 1 calc R U . . .
C28 C 0.6854(3) 0.8316(4) 0.2845(3) 0.1036(19) Uani 1 1 d . . . . .
H28A H 0.6765 0.8386 0.3304 0.155 Uiso 1 1 calc R U . . .
H28B H 0.7265 0.7959 0.2972 0.155 Uiso 1 1 calc R U . . .
H28C H 0.6927 0.8883 0.2666 0.155 Uiso 1 1 calc R U . . .
C29 C 0.5585(3) 0.8366(4) 0.2064(4) 0.108(2) Uani 1 1 d . . . . .
H29A H 0.5532 0.8422 0.2546 0.162 Uiso 1 1 calc R U . . .
H29B H 0.5608 0.8941 0.1863 0.162 Uiso 1 1 calc R U . . .
H29C H 0.5192 0.8051 0.1687 0.162 Uiso 1 1 calc R U . . .
C30 C 0.7028(2) 0.6048(2) 0.0524(2) 0.0515(9) Uani 1 1 d . . . . .
H30A H 0.7109 0.5643 0.0961 0.062 Uiso 1 1 calc R U . . .
C31 C 0.6536(3) 0.5610(3) -0.0208(3) 0.0890(16) Uani 1 1 d . . . . .
H31A H 0.6095 0.5516 -0.0182 0.133 Uiso 1 1 calc R U . . .
H31B H 0.6468 0.5978 -0.0650 0.133 Uiso 1 1 calc R U . . .
H31C H 0.6728 0.5055 -0.0264 0.133 Uiso 1 1 calc R U . . .
C32 C 0.7711(2) 0.6195(3) 0.0486(3) 0.0830(15) Uani 1 1 d . . . . .
H32A H 0.8029 0.6478 0.0960 0.125 Uiso 1 1 calc R U . . .
H32B H 0.7904 0.5639 0.0431 0.125 Uiso 1 1 calc R U . . .
H32C H 0.7644 0.6562 0.0044 0.125 Uiso 1 1 calc R U . . .
C33 C 0.81997(16) 0.4411(2) 0.22549(18) 0.0380(7) Uani 1 1 d . . . . .
C34 C 0.80987(17) 0.4022(2) 0.15510(19) 0.0381(7) Uani 1 1 d . . . . .
C35 C 0.8554(2) 0.4107(2) 0.1207(2) 0.0547(10) Uani 1 1 d . . . . .
H35A H 0.8466 0.3829 0.0732 0.066 Uiso 1 1 calc R U . . .
C36 C 0.9135(2) 0.4603(3) 0.1572(3) 0.0664(12) Uani 1 1 d . . . . .
H36A H 0.9449 0.4681 0.1345 0.080 Uiso 1 1 calc R U . . .
C37 C 0.9257(2) 0.4982(2) 0.2264(3) 0.0578(11) Uani 1 1 d . . . . .
H37A H 0.9666 0.5308 0.2517 0.069 Uiso 1 1 calc R U . . .
C38 C 0.88017(16) 0.4906(2) 0.2610(2) 0.0411(8) Uani 1 1 d . . . . .
C39 C 0.89606(17) 0.5367(2) 0.3354(2) 0.0476(8) Uani 1 1 d . . . . .
H39A H 0.8983 0.4943 0.3751 0.057 Uiso 1 1 calc R U . . .
H39B H 0.9415 0.5648 0.3530 0.057 Uiso 1 1 calc R U . . .
C40 C 0.75369(17) 0.3407(2) 0.12041(19) 0.0422(8) Uani 1 1 d . . . . .
H40A H 0.7443 0.3179 0.0709 0.051 Uiso 1 1 calc R U . . .
C41 C 0.67394(16) 0.2417(2) 0.12354(18) 0.0379(7) Uani 1 1 d . . . . .
C42 C 0.60261(17) 0.2499(2) 0.09477(19) 0.0436(8) Uani 1 1 d . . . . .
C43 C 0.5629(2) 0.1776(3) 0.0612(2) 0.0573(10) Uani 1 1 d . . . . .
H43A H 0.5143 0.1816 0.0408 0.069 Uiso 1 1 calc R U . . .
C44 C 0.5927(2) 0.1004(3) 0.0570(2) 0.0605(11) Uani 1 1 d . . . . .
H44A H 0.5646 0.0525 0.0321 0.073 Uiso 1 1 calc R U . . .
C45 C 0.6627(2) 0.0924(2) 0.0888(2) 0.0556(10) Uani 1 1 d . . . . .
H45A H 0.6826 0.0381 0.0872 0.067 Uiso 1 1 calc R U . . .
C46 C 0.70535(18) 0.1624(2) 0.12337(19) 0.0445(8) Uani 1 1 d . . . . .
C47 C 0.7828(2) 0.1491(3) 0.1619(2) 0.0560(10) Uani 1 1 d . . . . .
H47A H 0.8033 0.2002 0.1957 0.067 Uiso 1 1 calc R U . . .
C48 C 0.8027(3) 0.0691(3) 0.2129(3) 0.0826(15) Uani 1 1 d . . . . .
H48A H 0.8527 0.0629 0.2366 0.124 Uiso 1 1 calc R U . . .
H48B H 0.7862 0.0750 0.2533 0.124 Uiso 1 1 calc R U . . .
H48C H 0.7819 0.0180 0.1817 0.124 Uiso 1 1 calc R U . . .
C49 C 0.8148(2) 0.1444(3) 0.1036(3) 0.0736(13) Uani 1 1 d . . . . .
H49A H 0.8645 0.1359 0.1311 0.110 Uiso 1 1 calc R U . . .
H49B H 0.7946 0.0960 0.0684 0.110 Uiso 1 1 calc R U . . .
H49C H 0.8057 0.1983 0.0742 0.110 Uiso 1 1 calc R U . . .
C50 C 0.56870(17) 0.3352(2) 0.0979(2) 0.0482(9) Uani 1 1 d . . . . .
H50A H 0.6059 0.3781 0.1249 0.058 Uiso 1 1 calc R U . . .
C51 C 0.5259(2) 0.3691(3) 0.0170(2) 0.0656(11) Uani 1 1 d . . . . .
H51A H 0.5045 0.4239 0.0203 0.098 Uiso 1 1 calc R U . . .
H51B H 0.5555 0.3781 -0.0097 0.098 Uiso 1 1 calc R U . . .
H51C H 0.4901 0.3271 -0.0114 0.098 Uiso 1 1 calc R U . . .
C52 C 0.5256(2) 0.3266(3) 0.1439(2) 0.0644(11) Uani 1 1 d . . . . .
H52A H 0.5045 0.3823 0.1449 0.097 Uiso 1 1 calc R U . . .
H52B H 0.4897 0.2834 0.1195 0.097 Uiso 1 1 calc R U . . .
H52C H 0.5551 0.3086 0.1966 0.097 Uiso 1 1 calc R U . . .
C53 C 0.86582(16) 0.6739(2) 0.3772(2) 0.0411(8) Uani 1 1 d . . . . .
C54 C 0.86480(16) 0.6701(2) 0.4497(2) 0.0420(8) Uani 1 1 d . . . . .
C55 C 0.88193(18) 0.7436(2) 0.4960(2) 0.0506(9) Uani 1 1 d . . . . .
H55A H 0.8810 0.7417 0.5451 0.061 Uiso 1 1 calc R U . . .
C56 C 0.9002(2) 0.8192(2) 0.4712(2) 0.0566(10) Uani 1 1 d . . . . .
H56A H 0.9112 0.8691 0.5030 0.068 Uiso 1 1 calc R U . . .
C57 C 0.9025(2) 0.8222(2) 0.4008(2) 0.0584(10) Uani 1 1 d . . . . .
H57A H 0.9153 0.8745 0.3845 0.070 Uiso 1 1 calc R U . . .
C58 C 0.88647(18) 0.7502(2) 0.3523(2) 0.0501(9) Uani 1 1 d . . . . .
C59 C 0.8917(2) 0.7546(3) 0.2763(2) 0.0687(12) Uani 1 1 d . . . . .
H59A H 0.8757 0.6975 0.2509 0.082 Uiso 1 1 calc R U . . .
C60 C 0.9648(3) 0.7651(5) 0.2859(4) 0.131(3) Uani 1 1 d . . . . .
H60A H 0.9937 0.7207 0.3211 0.197 Uiso 1 1 calc R U . . .
H60B H 0.9665 0.7589 0.2358 0.197 Uiso 1 1 calc R U . . .
H60C H 0.9817 0.8223 0.3071 0.197 Uiso 1 1 calc R U . . .
C61 C 0.8449(3) 0.8211(4) 0.2227(3) 0.122(2) Uani 1 1 d . . . . .
H61A H 0.8504 0.8211 0.1744 0.182 Uiso 1 1 calc R U . . .
H61B H 0.7972 0.8074 0.2120 0.182 Uiso 1 1 calc R U . . .
H61C H 0.8566 0.8782 0.2466 0.182 Uiso 1 1 calc R U . . .
C62 C 0.84388(18) 0.5883(2) 0.4782(2) 0.0465(8) Uani 1 1 d . . . . .
H62A H 0.8362 0.5425 0.4387 0.056 Uiso 1 1 calc R U . . .
C63 C 0.9004(2) 0.5565(3) 0.5540(3) 0.0698(12) Uani 1 1 d . . . . .
H63A H 0.8851 0.5039 0.5704 0.105 Uiso 1 1 calc R U . . .
H63B H 0.9420 0.5441 0.5465 0.105 Uiso 1 1 calc R U . . .
H63C H 0.9104 0.6011 0.5935 0.105 Uiso 1 1 calc R U . . .
C64 C 0.7768(2) 0.6003(3) 0.4864(3) 0.0660(11) Uani 1 1 d . . . . .
H64A H 0.7649 0.5466 0.5048 0.099 Uiso 1 1 calc R U . . .
H64B H 0.7822 0.6467 0.5233 0.099 Uiso 1 1 calc R U . . .
H64C H 0.7402 0.6155 0.4363 0.099 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 C33 2.035(3) . ?
Zn1 C1 2.040(3) . ?
Zn1 N1 2.165(2) . ?
Zn1 N3 2.172(3) . ?
Zn1 Zn2 2.9436(6) . ?
Zn2 N2 1.810(3) . ?
Zn2 N4 1.818(3) . ?
N1 C8 1.290(4) . ?
N1 C9 1.435(4) . ?
N3 C40 1.285(4) . ?
N3 C41 1.440(4) . ?
N4 C53 1.427(4) . ?
N4 C39 1.447(4) . ?
N2 C21 1.429(4) . ?
N2 C7 1.455(4) . ?
C1 C6 1.401(4) . ?
C1 C2 1.406(4) . ?
C2 C3 1.392(4) . ?
C2 C8 1.460(4) . ?
C3 C4 1.375(5) . ?
C3 H3A 0.9500 . ?
C4 C5 1.373(5) . ?
C4 H4A 0.9500 . ?
C5 C6 1.401(4) . ?
C5 H5A 0.9500 . ?
C6 C7 1.505(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9500 . ?
C9 C14 1.400(4) . ?
C9 C10 1.411(5) . ?
C10 C11 1.398(5) . ?
C10 C18 1.518(5) . ?
C11 C12 1.377(6) . ?
C11 H11A 0.9500 . ?
C12 C13 1.372(6) . ?
C12 H12A 0.9500 . ?
C13 C14 1.389(5) . ?
C13 H13A 0.9500 . ?
C14 C15 1.517(5) . ?
C15 C16 1.526(5) . ?
C15 C17 1.530(5) . ?
C15 H15A 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.519(5) . ?
C18 C20 1.538(5) . ?
C18 H18A 1.0000 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.401(4) . ?
C21 C26 1.411(5) . ?
C22 C23 1.398(5) . ?
C22 C30 1.517(5) . ?
C23 C24 1.379(5) . ?
C23 H23A 0.9500 . ?
C24 C25 1.366(5) . ?
C24 H24A 0.9500 . ?
C25 C26 1.393(5) . ?
C25 H25A 0.9500 . ?
C26 C27 1.514(5) . ?
C27 C29 1.514(6) . ?
C27 C28 1.527(7) . ?
C27 H27A 1.0000 . ?
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 C31 1.515(6) . ?
C30 C32 1.517(5) . ?
C30 H30A 1.0000 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.408(4) . ?
C33 C38 1.409(4) . ?
C34 C35 1.395(4) . ?
C34 C40 1.461(5) . ?
C35 C36 1.380(6) . ?
C35 H35A 0.9500 . ?
C36 C37 1.370(6) . ?
C36 H36A 0.9500 . ?
C37 C38 1.398(5) . ?
C37 H37A 0.9500 . ?
C38 C39 1.499(5) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9500 . ?
C41 C42 1.398(4) . ?
C41 C46 1.404(5) . ?
C42 C43 1.392(5) . ?
C42 C50 1.523(5) . ?
C43 C44 1.373(5) . ?
C43 H43A 0.9500 . ?
C44 C45 1.371(6) . ?
C44 H44A 0.9500 . ?
C45 C46 1.395(5) . ?
C45 H45A 0.9500 . ?
C46 C47 1.524(5) . ?
C47 C48 1.526(6) . ?
C47 C49 1.537(5) . ?
C47 H47A 1.0000 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 C51 1.525(5) . ?
C50 C52 1.526(5) . ?
C50 H50A 1.0000 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C54 1.399(5) . ?
C53 C58 1.415(5) . ?
C54 C55 1.395(5) . ?
C54 C62 1.520(5) . ?
C55 C56 1.381(5) . ?
C55 H55A 0.9500 . ?
C56 C57 1.371(5) . ?
C56 H56A 0.9500 . ?
C57 C58 1.400(5) . ?
C57 H57A 0.9500 . ?
C58 C59 1.507(5) . ?
C59 C61 1.504(7) . ?
C59 C60 1.511(7) . ?
C59 H59A 1.0000 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 C64 1.523(5) . ?
C62 C63 1.531(5) . ?
C62 H62A 1.0000 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 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
C33 Zn1 C1 136.48(13) . . ?
C33 Zn1 N1 125.64(11) . . ?
C1 Zn1 N1 83.86(11) . . ?
C33 Zn1 N3 84.28(11) . . ?
C1 Zn1 N3 123.88(11) . . ?
N1 Zn1 N3 101.93(10) . . ?
C33 Zn1 Zn2 68.26(9) . . ?
C1 Zn1 Zn2 68.22(9) . . ?
N1 Zn1 Zn2 129.11(7) . . ?
N3 Zn1 Zn2 128.95(7) . . ?
N2 Zn2 N4 158.53(13) . . ?
N2 Zn2 Zn1 102.18(9) . . ?
N4 Zn2 Zn1 99.26(9) . . ?
C8 N1 C9 117.1(3) . . ?
C8 N1 Zn1 106.5(2) . . ?
C9 N1 Zn1 136.4(2) . . ?
C40 N3 C41 116.5(3) . . ?
C40 N3 Zn1 105.7(2) . . ?
C41 N3 Zn1 137.8(2) . . ?
C53 N4 C39 117.4(3) . . ?
C53 N4 Zn2 120.1(2) . . ?
C39 N4 Zn2 122.5(2) . . ?
C21 N2 C7 114.8(3) . . ?
C21 N2 Zn2 123.9(2) . . ?
C7 N2 Zn2 120.0(2) . . ?
C6 C1 C2 116.2(3) . . ?
C6 C1 Zn1 135.6(2) . . ?
C2 C1 Zn1 108.1(2) . . ?
C3 C2 C1 123.4(3) . . ?
C3 C2 C8 117.7(3) . . ?
C1 C2 C8 118.4(3) . . ?
C4 C3 C2 118.9(3) . . ?
C4 C3 H3A 120.6 . . ?
C2 C3 H3A 120.6 . . ?
C5 C4 C3 119.5(3) . . ?
C5 C4 H4A 120.2 . . ?
C3 C4 H4A 120.2 . . ?
C4 C5 C6 121.9(3) . . ?
C4 C5 H5A 119.0 . . ?
C6 C5 H5A 119.0 . . ?
C5 C6 C1 120.1(3) . . ?
C5 C6 C7 118.7(3) . . ?
C1 C6 C7 121.2(3) . . ?
N2 C7 C6 110.0(3) . . ?
N2 C7 H7A 109.7 . . ?
C6 C7 H7A 109.7 . . ?
N2 C7 H7B 109.7 . . ?
C6 C7 H7B 109.7 . . ?
H7A C7 H7B 108.2 . . ?
N1 C8 C2 121.8(3) . . ?
N1 C8 H8A 119.1 . . ?
C2 C8 H8A 119.1 . . ?
C14 C9 C10 122.2(3) . . ?
C14 C9 N1 118.9(3) . . ?
C10 C9 N1 118.9(3) . . ?
C11 C10 C9 116.7(3) . . ?
C11 C10 C18 120.0(3) . . ?
C9 C10 C18 123.2(3) . . ?
C12 C11 C10 121.6(4) . . ?
C12 C11 H11A 119.2 . . ?
C10 C11 H11A 119.2 . . ?
C13 C12 C11 120.3(4) . . ?
C13 C12 H12A 119.9 . . ?
C11 C12 H12A 119.9 . . ?
C12 C13 C14 121.3(4) . . ?
C12 C13 H13A 119.4 . . ?
C14 C13 H13A 119.4 . . ?
C13 C14 C9 117.8(3) . . ?
C13 C14 C15 121.0(3) . . ?
C9 C14 C15 121.1(3) . . ?
C14 C15 C16 111.2(3) . . ?
C14 C15 C17 111.4(3) . . ?
C16 C15 C17 111.5(3) . . ?
C14 C15 H15A 107.5 . . ?
C16 C15 H15A 107.5 . . ?
C17 C15 H15A 107.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C10 C18 C19 112.3(3) . . ?
C10 C18 C20 112.6(3) . . ?
C19 C18 C20 109.2(3) . . ?
C10 C18 H18A 107.5 . . ?
C19 C18 H18A 107.5 . . ?
C20 C18 H18A 107.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C26 120.4(3) . . ?
C22 C21 N2 121.2(3) . . ?
C26 C21 N2 118.4(3) . . ?
C23 C22 C21 118.7(3) . . ?
C23 C22 C30 119.7(3) . . ?
C21 C22 C30 121.6(3) . . ?
C24 C23 C22 120.9(4) . . ?
C24 C23 H23A 119.5 . . ?
C22 C23 H23A 119.5 . . ?
C25 C24 C23 120.1(4) . . ?
C25 C24 H24A 120.0 . . ?
C23 C24 H24A 120.0 . . ?
C24 C25 C26 121.5(4) . . ?
C24 C25 H25A 119.2 . . ?
C26 C25 H25A 119.2 . . ?
C25 C26 C21 118.4(3) . . ?
C25 C26 C27 120.6(3) . . ?
C21 C26 C27 121.0(3) . . ?
C26 C27 C29 113.1(4) . . ?
C26 C27 C28 110.6(4) . . ?
C29 C27 C28 110.5(4) . . ?
C26 C27 H27A 107.5 . . ?
C29 C27 H27A 107.5 . . ?
C28 C27 H27A 107.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 C32 109.6(4) . . ?
C31 C30 C22 112.7(3) . . ?
C32 C30 C22 111.7(3) . . ?
C31 C30 H30A 107.6 . . ?
C32 C30 H30A 107.6 . . ?
C22 C30 H30A 107.6 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 C38 115.9(3) . . ?
C34 C33 Zn1 107.5(2) . . ?
C38 C33 Zn1 136.5(2) . . ?
C35 C34 C33 123.7(3) . . ?
C35 C34 C40 117.1(3) . . ?
C33 C34 C40 118.8(3) . . ?
C36 C35 C34 118.5(3) . . ?
C36 C35 H35A 120.8 . . ?
C34 C35 H35A 120.8 . . ?
C37 C36 C35 119.6(3) . . ?
C37 C36 H36A 120.2 . . ?
C35 C36 H36A 120.2 . . ?
C36 C37 C38 122.3(4) . . ?
C36 C37 H37A 118.8 . . ?
C38 C37 H37A 118.8 . . ?
C37 C38 C33 120.0(3) . . ?
C37 C38 C39 119.0(3) . . ?
C33 C38 C39 121.0(3) . . ?
N4 C39 C38 111.5(3) . . ?
N4 C39 H39A 109.3 . . ?
C38 C39 H39A 109.3 . . ?
N4 C39 H39B 109.3 . . ?
C38 C39 H39B 109.3 . . ?
H39A C39 H39B 108.0 . . ?
N3 C40 C34 122.0(3) . . ?
N3 C40 H40A 119.0 . . ?
C34 C40 H40A 119.0 . . ?
C42 C41 C46 121.7(3) . . ?
C42 C41 N3 119.4(3) . . ?
C46 C41 N3 118.9(3) . . ?
C43 C42 C41 117.7(3) . . ?
C43 C42 C50 120.6(3) . . ?
C41 C42 C50 121.7(3) . . ?
C44 C43 C42 121.3(4) . . ?
C44 C43 H43A 119.3 . . ?
C42 C43 H43A 119.3 . . ?
C45 C44 C43 120.2(4) . . ?
C45 C44 H44A 119.9 . . ?
C43 C44 H44A 119.9 . . ?
C44 C45 C46 121.2(4) . . ?
C44 C45 H45A 119.4 . . ?
C46 C45 H45A 119.4 . . ?
C45 C46 C41 117.6(3) . . ?
C45 C46 C47 119.4(3) . . ?
C41 C46 C47 123.0(3) . . ?
C46 C47 C48 112.0(4) . . ?
C46 C47 C49 112.6(3) . . ?
C48 C47 C49 109.6(3) . . ?
C46 C47 H47A 107.5 . . ?
C48 C47 H47A 107.5 . . ?
C49 C47 H47A 107.5 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C42 C50 C51 110.7(3) . . ?
C42 C50 C52 111.2(3) . . ?
C51 C50 C52 111.3(3) . . ?
C42 C50 H50A 107.8 . . ?
C51 C50 H50A 107.8 . . ?
C52 C50 H50A 107.8 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C54 C53 C58 120.6(3) . . ?
C54 C53 N4 120.0(3) . . ?
C58 C53 N4 119.4(3) . . ?
C55 C54 C53 119.0(3) . . ?
C55 C54 C62 119.5(3) . . ?
C53 C54 C62 121.5(3) . . ?
C56 C55 C54 120.9(4) . . ?
C56 C55 H55A 119.6 . . ?
C54 C55 H55A 119.6 . . ?
C57 C56 C55 119.9(4) . . ?
C57 C56 H56A 120.0 . . ?
C55 C56 H56A 120.0 . . ?
C56 C57 C58 121.7(4) . . ?
C56 C57 H57A 119.2 . . ?
C58 C57 H57A 119.2 . . ?
C57 C58 C53 117.9(4) . . ?
C57 C58 C59 120.5(4) . . ?
C53 C58 C59 121.6(3) . . ?
C61 C59 C58 113.0(4) . . ?
C61 C59 C60 111.8(5) . . ?
C58 C59 C60 112.4(4) . . ?
C61 C59 H59A 106.3 . . ?
C58 C59 H59A 106.3 . . ?
C60 C59 H59A 106.3 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C54 C62 C64 111.6(3) . . ?
C54 C62 C63 111.9(3) . . ?
C64 C62 C63 110.5(3) . . ?
C54 C62 H62A 107.5 . . ?
C64 C62 H62A 107.5 . . ?
C63 C62 H62A 107.5 . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 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
N2 Zn2 N4 C53 28.5(5) . . . . ?
Zn1 Zn2 N4 C53 -148.1(2) . . . . ?
N2 Zn2 N4 C39 -150.5(3) . . . . ?
Zn1 Zn2 N4 C39 32.9(3) . . . . ?
N4 Zn2 N2 C21 42.4(5) . . . . ?
Zn1 Zn2 N2 C21 -141.0(2) . . . . ?
N4 Zn2 N2 C7 -151.6(3) . . . . ?
Zn1 Zn2 N2 C7 25.0(3) . . . . ?
C6 C1 C2 C3 -0.1(5) . . . . ?
Zn1 C1 C2 C3 -177.9(3) . . . . ?
C6 C1 C2 C8 171.5(3) . . . . ?
Zn1 C1 C2 C8 -6.3(4) . . . . ?
C1 C2 C3 C4 -0.2(5) . . . . ?
C8 C2 C3 C4 -171.9(3) . . . . ?
C2 C3 C4 C5 0.7(6) . . . . ?
C3 C4 C5 C6 -0.8(6) . . . . ?
C4 C5 C6 C1 0.5(5) . . . . ?
C4 C5 C6 C7 -179.4(3) . . . . ?
C2 C1 C6 C5 0.0(5) . . . . ?
Zn1 C1 C6 C5 177.0(3) . . . . ?
C2 C1 C6 C7 179.8(3) . . . . ?
Zn1 C1 C6 C7 -3.1(5) . . . . ?
C21 N2 C7 C6 -156.6(3) . . . . ?
Zn2 N2 C7 C6 36.2(4) . . . . ?
C5 C6 C7 N2 111.1(3) . . . . ?
C1 C6 C7 N2 -68.7(4) . . . . ?
C9 N1 C8 C2 -167.3(3) . . . . ?
Zn1 N1 C8 C2 9.9(4) . . . . ?
C3 C2 C8 N1 169.0(3) . . . . ?
C1 C2 C8 N1 -3.1(5) . . . . ?
C8 N1 C9 C14 -119.3(3) . . . . ?
Zn1 N1 C9 C14 64.5(4) . . . . ?
C8 N1 C9 C10 62.4(4) . . . . ?
Zn1 N1 C9 C10 -113.8(3) . . . . ?
C14 C9 C10 C11 2.8(5) . . . . ?
N1 C9 C10 C11 -179.0(3) . . . . ?
C14 C9 C10 C18 -173.5(3) . . . . ?
N1 C9 C10 C18 4.7(5) . . . . ?
C9 C10 C11 C12 -0.1(5) . . . . ?
C18 C10 C11 C12 176.3(4) . . . . ?
C10 C11 C12 C13 -1.9(6) . . . . ?
C11 C12 C13 C14 1.3(6) . . . . ?
C12 C13 C14 C9 1.2(6) . . . . ?
C12 C13 C14 C15 -179.9(4) . . . . ?
C10 C9 C14 C13 -3.3(5) . . . . ?
N1 C9 C14 C13 178.4(3) . . . . ?
C10 C9 C14 C15 177.8(3) . . . . ?
N1 C9 C14 C15 -0.4(5) . . . . ?
C13 C14 C15 C16 -66.3(5) . . . . ?
C9 C14 C15 C16 112.5(4) . . . . ?
C13 C14 C15 C17 58.8(5) . . . . ?
C9 C14 C15 C17 -122.4(4) . . . . ?
C11 C10 C18 C19 -45.4(5) . . . . ?
C9 C10 C18 C19 130.8(4) . . . . ?
C11 C10 C18 C20 78.4(4) . . . . ?
C9 C10 C18 C20 -105.4(4) . . . . ?
C7 N2 C21 C22 -91.9(4) . . . . ?
Zn2 N2 C21 C22 74.7(4) . . . . ?
C7 N2 C21 C26 88.1(4) . . . . ?
Zn2 N2 C21 C26 -105.3(3) . . . . ?
C26 C21 C22 C23 -0.6(5) . . . . ?
N2 C21 C22 C23 179.4(3) . . . . ?
C26 C21 C22 C30 178.0(3) . . . . ?
N2 C21 C22 C30 -2.0(5) . . . . ?
C21 C22 C23 C24 0.6(5) . . . . ?
C30 C22 C23 C24 -178.0(3) . . . . ?
C22 C23 C24 C25 -0.3(6) . . . . ?
C23 C24 C25 C26 0.0(6) . . . . ?
C24 C25 C26 C21 -0.1(6) . . . . ?
C24 C25 C26 C27 178.6(4) . . . . ?
C22 C21 C26 C25 0.4(5) . . . . ?
N2 C21 C26 C25 -179.6(3) . . . . ?
C22 C21 C26 C27 -178.3(3) . . . . ?
N2 C21 C26 C27 1.7(5) . . . . ?
C25 C26 C27 C29 42.7(6) . . . . ?
C21 C26 C27 C29 -138.7(4) . . . . ?
C25 C26 C27 C28 -81.9(5) . . . . ?
C21 C26 C27 C28 96.7(5) . . . . ?
C23 C22 C30 C31 -65.1(5) . . . . ?
C21 C22 C30 C31 116.3(4) . . . . ?
C23 C22 C30 C32 58.7(5) . . . . ?
C21 C22 C30 C32 -119.9(4) . . . . ?
C38 C33 C34 C35 0.0(5) . . . . ?
Zn1 C33 C34 C35 -177.6(3) . . . . ?
C38 C33 C34 C40 171.8(3) . . . . ?
Zn1 C33 C34 C40 -5.8(4) . . . . ?
C33 C34 C35 C36 -0.4(6) . . . . ?
C40 C34 C35 C36 -172.3(4) . . . . ?
C34 C35 C36 C37 1.3(6) . . . . ?
C35 C36 C37 C38 -1.8(7) . . . . ?
C36 C37 C38 C33 1.4(6) . . . . ?
C36 C37 C38 C39 -177.8(4) . . . . ?
C34 C33 C38 C37 -0.4(5) . . . . ?
Zn1 C33 C38 C37 176.1(3) . . . . ?
C34 C33 C38 C39 178.8(3) . . . . ?
Zn1 C33 C38 C39 -4.6(5) . . . . ?
C53 N4 C39 C38 -151.9(3) . . . . ?
Zn2 N4 C39 C38 27.2(4) . . . . ?
C37 C38 C39 N4 116.7(4) . . . . ?
C33 C38 C39 N4 -62.5(4) . . . . ?
C41 N3 C40 C34 -166.1(3) . . . . ?
Zn1 N3 C40 C34 12.1(4) . . . . ?
C35 C34 C40 N3 167.2(3) . . . . ?
C33 C34 C40 N3 -5.2(5) . . . . ?
C40 N3 C41 C42 -117.9(3) . . . . ?
Zn1 N3 C41 C42 64.8(4) . . . . ?
C40 N3 C41 C46 62.6(4) . . . . ?
Zn1 N3 C41 C46 -114.8(3) . . . . ?
C46 C41 C42 C43 -3.9(5) . . . . ?
N3 C41 C42 C43 176.5(3) . . . . ?
C46 C41 C42 C50 177.5(3) . . . . ?
N3 C41 C42 C50 -2.0(5) . . . . ?
C41 C42 C43 C44 0.6(6) . . . . ?
C50 C42 C43 C44 179.2(4) . . . . ?
C42 C43 C44 C45 2.5(6) . . . . ?
C43 C44 C45 C46 -2.3(6) . . . . ?
C44 C45 C46 C41 -0.9(6) . . . . ?
C44 C45 C46 C47 176.6(4) . . . . ?
C42 C41 C46 C45 4.1(5) . . . . ?
N3 C41 C46 C45 -176.4(3) . . . . ?
C42 C41 C46 C47 -173.3(3) . . . . ?
N3 C41 C46 C47 6.2(5) . . . . ?
C45 C46 C47 C48 -46.1(5) . . . . ?
C41 C46 C47 C48 131.3(4) . . . . ?
C45 C46 C47 C49 78.0(5) . . . . ?
C41 C46 C47 C49 -104.6(4) . . . . ?
C43 C42 C50 C51 -63.3(4) . . . . ?
C41 C42 C50 C51 115.2(4) . . . . ?
C43 C42 C50 C52 60.9(4) . . . . ?
C41 C42 C50 C52 -120.5(4) . . . . ?
C39 N4 C53 C54 -87.0(4) . . . . ?
Zn2 N4 C53 C54 93.9(3) . . . . ?
C39 N4 C53 C58 94.2(4) . . . . ?
Zn2 N4 C53 C58 -84.9(3) . . . . ?
C58 C53 C54 C55 2.4(5) . . . . ?
N4 C53 C54 C55 -176.3(3) . . . . ?
C58 C53 C54 C62 -179.0(3) . . . . ?
N4 C53 C54 C62 2.2(5) . . . . ?
C53 C54 C55 C56 -0.5(5) . . . . ?
C62 C54 C55 C56 -179.1(3) . . . . ?
C54 C55 C56 C57 -0.8(6) . . . . ?
C55 C56 C57 C58 0.2(6) . . . . ?
C56 C57 C58 C53 1.7(6) . . . . ?
C56 C57 C58 C59 -178.0(4) . . . . ?
C54 C53 C58 C57 -3.0(5) . . . . ?
N4 C53 C58 C57 175.8(3) . . . . ?
C54 C53 C58 C59 176.7(3) . . . . ?
N4 C53 C58 C59 -4.6(5) . . . . ?
C57 C58 C59 C61 -61.0(6) . . . . ?
C53 C58 C59 C61 119.4(5) . . . . ?
C57 C58 C59 C60 66.8(6) . . . . ?
C53 C58 C59 C60 -112.8(5) . . . . ?
C55 C54 C62 C64 65.3(4) . . . . ?
C53 C54 C62 C64 -113.3(4) . . . . ?
C55 C54 C62 C63 -59.1(4) . . . . ?
C53 C54 C62 C63 122.3(4) . . . . ?

_refine_diff_density_max         1.595
_refine_diff_density_min         -1.270
_refine_diff_density_rms         0.071

####################################################################### 
# 
# 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_shelx_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 1582604'
_audit_update_record             
;
2017-10-27 deposited with the CCDC.
2018-02-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H48 N2 Zn'
_chemical_formula_weight         574.13

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

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

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

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

_cell_length_a                   9.555(3)
_cell_length_b                   23.515(9)
_cell_length_c                   15.776(6)
_cell_angle_alpha                90
_cell_angle_beta                 106.742(4)
_cell_angle_gamma                90
_cell_volume                     3394(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9736
_cell_measurement_theta_min      2.19
_cell_measurement_theta_max      27.49
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.123
_exptl_crystal_F_000             1232
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.844
_exptl_crystal_size_mid          0.308
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    0.747
_shelx_estimated_absorpt_T_min   0.571
_shelx_estimated_absorpt_T_max   0.890
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5556
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS, Bruker (2003)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            39832
_diffrn_reflns_av_unetI/netI     0.0566
_diffrn_reflns_av_R_equivalents  0.0590
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.195
_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8256
_reflns_number_gt                4899
_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       'APEX II (Bruker, 2009)'
_computing_cell_refinement       'APEX II (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker)'
_computing_structure_solution    'XT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'


_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)+(0.0488P)²+2.4184P] 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         8256
_refine_ls_number_parameters     391
_refine_ls_number_restraints     91
_refine_ls_R_factor_all          0.1149
_refine_ls_R_factor_gt           0.0596
_refine_ls_wR_factor_ref         0.1402
_refine_ls_wR_factor_gt          0.1206
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.022
_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 0.50251(3) 0.31939(2) 0.63971(3) 0.05413(14) Uani 1 1 d D . . . .
N1 N 0.5037(2) 0.42000(9) 0.70737(15) 0.0387(5) Uani 1 1 d . . . . .
N2 N 0.6398(2) 0.23881(9) 0.58595(14) 0.0345(5) Uani 1 1 d . . . . .
C1 C 0.6980(3) 0.34965(11) 0.65204(17) 0.0326(6) Uani 1 1 d . . . . .
C2 C 0.8017(3) 0.31798(10) 0.62582(17) 0.0336(6) Uani 1 1 d . . . . .
C3 C 0.9419(3) 0.33960(12) 0.6348(2) 0.0451(7) Uani 1 1 d . . . . .
H3A H 1.0107 0.3175 0.6160 0.054 Uiso 1 1 calc R U . . .
C4 C 0.9802(3) 0.39281(13) 0.6707(2) 0.0523(8) Uani 1 1 d . . . . .
H4A H 1.0755 0.4073 0.6770 0.063 Uiso 1 1 calc R U . . .
C5 C 0.8800(3) 0.42490(12) 0.6975(2) 0.0456(7) Uani 1 1 d . . . . .
H5A H 0.9063 0.4615 0.7226 0.055 Uiso 1 1 calc R U . . .
C6 C 0.7393(3) 0.40359(11) 0.68780(17) 0.0349(6) Uani 1 1 d . . . . .
C7 C 0.6325(3) 0.43776(11) 0.71665(18) 0.0395(6) Uani 1 1 d . . . . .
H7A H 0.6607 0.4739 0.7428 0.047 Uiso 1 1 calc R U . . .
C8 C 0.7621(3) 0.26102(11) 0.58936(17) 0.0351(6) Uani 1 1 d . . . . .
H8A H 0.8298 0.2402 0.5677 0.042 Uiso 1 1 calc R U . . .
C9 C 0.4030(3) 0.45419(11) 0.73646(19) 0.0396(6) Uani 1 1 d . . . . .
C10 C 0.3212(3) 0.49625(12) 0.6802(2) 0.0503(8) Uani 1 1 d . . . . .
C11 C 0.2211(3) 0.52714(13) 0.7114(3) 0.0595(9) Uani 1 1 d . . . . .
H11A H 0.1645 0.5560 0.6752 0.071 Uiso 1 1 calc R U . . .
C12 C 0.2030(3) 0.51674(14) 0.7927(3) 0.0613(9) Uani 1 1 d . . . . .
H12A H 0.1354 0.5388 0.8126 0.074 Uiso 1 1 calc R U . . .
C13 C 0.2813(3) 0.47489(13) 0.8457(2) 0.0539(8) Uani 1 1 d . . . . .
H13A H 0.2667 0.4681 0.9019 0.065 Uiso 1 1 calc R U . . .
C14 C 0.3820(3) 0.44206(12) 0.8187(2) 0.0437(7) Uani 1 1 d . . . . .
C15 C 0.4681(4) 0.39579(14) 0.8778(2) 0.0567(8) Uani 1 1 d . . . . .
H15A H 0.5175 0.3728 0.8415 0.068 Uiso 1 1 calc R U . . .
C16 C 0.5871(4) 0.42082(18) 0.9546(3) 0.0904(13) Uani 1 1 d . . . . .
H16A H 0.6410 0.3900 0.9917 0.136 Uiso 1 1 calc R U . . .
H16B H 0.6544 0.4433 0.9315 0.136 Uiso 1 1 calc R U . . .
H16C H 0.5426 0.4453 0.9900 0.136 Uiso 1 1 calc R U . . .
C17 C 0.3699(5) 0.35551(17) 0.9107(3) 0.0830(12) Uani 1 1 d . . . . .
H17A H 0.4300 0.3263 0.9486 0.124 Uiso 1 1 calc R U . . .
H17B H 0.3166 0.3770 0.9447 0.124 Uiso 1 1 calc R U . . .
H17C H 0.3002 0.3373 0.8600 0.124 Uiso 1 1 calc R U . . .
C18 C 0.3393(4) 0.50671(17) 0.5896(3) 0.0746(11) Uani 1 1 d . . . . .
H18A H 0.4429 0.4968 0.5940 0.090 Uiso 1 1 calc R U . . .
C19 C 0.2475(8) 0.4678(2) 0.5233(3) 0.145(3) Uani 1 1 d . . . . .
H19A H 0.2633 0.4286 0.5453 0.218 Uiso 1 1 calc R U . . .
H19B H 0.1444 0.4779 0.5128 0.218 Uiso 1 1 calc R U . . .
H19C H 0.2738 0.4709 0.4679 0.218 Uiso 1 1 calc R U . . .
C20 C 0.3189(7) 0.5673(2) 0.5590(3) 0.134(2) Uani 1 1 d . . . . .
H20A H 0.3812 0.5921 0.6044 0.201 Uiso 1 1 calc R U . . .
H20B H 0.3457 0.5713 0.5038 0.201 Uiso 1 1 calc R U . . .
H20C H 0.2163 0.5783 0.5487 0.201 Uiso 1 1 calc R U . . .
C21 C 0.6002(3) 0.18435(11) 0.54708(18) 0.0371(6) Uani 1 1 d . . . . .
C22 C 0.4910(3) 0.18309(12) 0.4655(2) 0.0469(7) Uani 1 1 d . . . . .
C23 C 0.4492(4) 0.13028(15) 0.4270(2) 0.0657(10) Uani 1 1 d . . . . .
H23A H 0.3772 0.1282 0.3712 0.079 Uiso 1 1 calc R U . . .
C24 C 0.5107(4) 0.08084(15) 0.4685(3) 0.0743(11) Uani 1 1 d . . . . .
H24A H 0.4819 0.0452 0.4406 0.089 Uiso 1 1 calc R U . . .
C25 C 0.6130(4) 0.08289(13) 0.5495(3) 0.0625(9) Uani 1 1 d . . . . .
H25A H 0.6521 0.0484 0.5779 0.075 Uiso 1 1 calc R U . . .
C26 C 0.6610(3) 0.13449(12) 0.5913(2) 0.0454(7) Uani 1 1 d . . . . .
C27 C 0.7740(3) 0.13501(13) 0.6815(2) 0.0519(8) Uani 1 1 d . . . . .
H27A H 0.7886 0.1755 0.7017 0.062 Uiso 1 1 calc R U . . .
C28 C 0.7222(4) 0.10190(16) 0.7504(3) 0.0786(11) Uani 1 1 d . . . . .
H28A H 0.7978 0.1032 0.8076 0.118 Uiso 1 1 calc R U . . .
H28B H 0.6321 0.1190 0.7565 0.118 Uiso 1 1 calc R U . . .
H28C H 0.7035 0.0623 0.7314 0.118 Uiso 1 1 calc R U . . .
C29 C 0.9214(4) 0.11235(17) 0.6762(3) 0.0738(10) Uani 1 1 d . . . . .
H29A H 0.9920 0.1132 0.7352 0.111 Uiso 1 1 calc R U . . .
H29B H 0.9096 0.0732 0.6541 0.111 Uiso 1 1 calc R U . . .
H29C H 0.9570 0.1362 0.6358 0.111 Uiso 1 1 calc R U . . .
C30 C 0.4296(3) 0.23787(14) 0.4198(2) 0.0549(8) Uani 1 1 d . . . . .
H30A H 0.4381 0.2672 0.4669 0.066 Uiso 1 1 calc R U . . .
C31 C 0.5202(4) 0.25831(18) 0.3616(3) 0.0803(12) Uani 1 1 d . . . . .
H31A H 0.4790 0.2938 0.3324 0.120 Uiso 1 1 calc R U . . .
H31B H 0.6209 0.2649 0.3979 0.120 Uiso 1 1 calc R U . . .
H31C H 0.5195 0.2294 0.3167 0.120 Uiso 1 1 calc R U . . .
C32 C 0.2666(4) 0.23419(17) 0.3669(2) 0.0762(11) Uani 1 1 d . . . . .
H32A H 0.2099 0.2209 0.4058 0.114 Uiso 1 1 calc R U . . .
H32B H 0.2317 0.2719 0.3436 0.114 Uiso 1 1 calc R U . . .
H32C H 0.2548 0.2075 0.3176 0.114 Uiso 1 1 calc R U . . .
C33 C 0.3059(8) 0.2918(5) 0.6334(10) 0.061(2) Uani 0.640(12) 1 d D U P A 1
H33A H 0.2830 0.3051 0.6874 0.073 Uiso 0.640(12) 1 calc R U P A 1
H33B H 0.2365 0.3110 0.5826 0.073 Uiso 0.640(12) 1 calc R U P A 1
C34 C 0.2734(16) 0.2291(4) 0.6245(7) 0.071(3) Uani 0.640(12) 1 d D U P A 1
H34A H 0.1700 0.2232 0.6228 0.085 Uiso 0.640(12) 1 calc R U P A 1
H34B H 0.2846 0.2160 0.5672 0.085 Uiso 0.640(12) 1 calc R U P A 1
C35 C 0.3679(7) 0.1926(4) 0.6970(5) 0.083(3) Uani 0.640(12) 1 d D U P A 1
H35A H 0.3450 0.1523 0.6804 0.099 Uiso 0.640(12) 1 calc R U P A 1
H35B H 0.4710 0.1990 0.6985 0.099 Uiso 0.640(12) 1 calc R U P A 1
C36 C 0.3564(16) 0.2008(5) 0.7884(7) 0.115(4) Uani 0.640(12) 1 d D U P A 1
H36A H 0.3873 0.2394 0.8085 0.173 Uiso 0.640(12) 1 calc R U P A 1
H36B H 0.4196 0.1732 0.8283 0.173 Uiso 0.640(12) 1 calc R U P A 1
H36C H 0.2549 0.1950 0.7886 0.173 Uiso 0.640(12) 1 calc R U P A 1
C33' C 0.2951(15) 0.3027(10) 0.6076(19) 0.082(6) Uani 0.360(12) 1 d D U P A 2
H33C H 0.2448 0.3308 0.6354 0.099 Uiso 0.360(12) 1 calc R U P A 2
H33D H 0.2529 0.3053 0.5426 0.099 Uiso 0.360(12) 1 calc R U P A 2
C34' C 0.272(3) 0.2431(9) 0.6388(14) 0.097(7) Uani 0.360(12) 1 d D U P A 2
H34C H 0.2966 0.2150 0.5984 0.117 Uiso 0.360(12) 1 calc R U P A 2
H34D H 0.1681 0.2382 0.6355 0.117 Uiso 0.360(12) 1 calc R U P A 2
C35' C 0.3657(18) 0.2309(7) 0.7333(13) 0.120(6) Uani 0.360(12) 1 d D U P A 2
H35C H 0.4702 0.2348 0.7363 0.144 Uiso 0.360(12) 1 calc R U P A 2
H35D H 0.3436 0.2597 0.7735 0.144 Uiso 0.360(12) 1 calc R U P A 2
C36' C 0.341(3) 0.1728(8) 0.765(2) 0.168(11) Uani 0.360(12) 1 d D U P A 2
H36D H 0.2359 0.1671 0.7566 0.253 Uiso 0.360(12) 1 calc R U P A 2
H36E H 0.3933 0.1692 0.8281 0.253 Uiso 0.360(12) 1 calc R U P A 2
H36F H 0.3764 0.1441 0.7314 0.253 Uiso 0.360(12) 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 C33' 1.939(13) . ?
Zn1 C1 1.955(2) . ?
Zn1 C33 1.962(7) . ?
N1 C7 1.268(3) . ?
N1 C9 1.427(3) . ?
N2 C8 1.268(3) . ?
N2 C21 1.423(3) . ?
C1 C2 1.394(3) . ?
C1 C6 1.398(4) . ?
C2 C3 1.401(3) . ?
C2 C8 1.464(4) . ?
C3 C4 1.379(4) . ?
C3 H3A 0.9500 . ?
C4 C5 1.378(4) . ?
C4 H4A 0.9500 . ?
C5 C6 1.401(3) . ?
C5 H5A 0.9500 . ?
C6 C7 1.471(4) . ?
C7 H7A 0.9500 . ?
C8 H8A 0.9500 . ?
C9 C14 1.399(4) . ?
C9 C10 1.406(4) . ?
C10 C11 1.398(4) . ?
C10 C18 1.509(5) . ?
C11 C12 1.364(5) . ?
C11 H11A 0.9500 . ?
C12 C13 1.366(5) . ?
C12 H12A 0.9500 . ?
C13 C14 1.392(4) . ?
C13 H13A 0.9500 . ?
C14 C15 1.513(4) . ?
C15 C16 1.521(5) . ?
C15 C17 1.525(5) . ?
C15 H15A 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.474(6) . ?
C18 C20 1.500(6) . ?
C18 H18A 1.0000 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C26 1.402(4) . ?
C21 C22 1.405(4) . ?
C22 C23 1.389(4) . ?
C22 C30 1.510(4) . ?
C23 C24 1.380(5) . ?
C23 H23A 0.9500 . ?
C24 C25 1.368(5) . ?
C24 H24A 0.9500 . ?
C25 C26 1.394(4) . ?
C25 H25A 0.9500 . ?
C26 C27 1.519(4) . ?
C27 C28 1.531(5) . ?
C27 C29 1.531(4) . ?
C27 H27A 1.0000 . ?
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 C31 1.510(5) . ?
C30 C32 1.542(4) . ?
C30 H30A 1.0000 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.506(11) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.505(11) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.490(11) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C33' C34' 1.521(16) . ?
C33' H33C 0.9900 . ?
C33' H33D 0.9900 . ?
C34' C35' 1.528(17) . ?
C34' H34C 0.9900 . ?
C34' H34D 0.9900 . ?
C35' C36' 1.499(17) . ?
C35' H35C 0.9900 . ?
C35' H35D 0.9900 . ?
C36' H36D 0.9800 . ?
C36' H36E 0.9800 . ?
C36' H36F 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
C33' Zn1 C1 167.1(6) . . ?
C1 Zn1 C33 176.6(5) . . ?
C7 N1 C9 120.0(2) . . ?
C8 N2 C21 121.1(2) . . ?
C2 C1 C6 117.5(2) . . ?
C2 C1 Zn1 121.08(18) . . ?
C6 C1 Zn1 121.42(18) . . ?
C1 C2 C3 121.1(2) . . ?
C1 C2 C8 118.7(2) . . ?
C3 C2 C8 120.2(2) . . ?
C4 C3 C2 120.3(3) . . ?
C4 C3 H3A 119.9 . . ?
C2 C3 H3A 119.9 . . ?
C5 C4 C3 119.8(2) . . ?
C5 C4 H4A 120.1 . . ?
C3 C4 H4A 120.1 . . ?
C4 C5 C6 120.0(3) . . ?
C4 C5 H5A 120.0 . . ?
C6 C5 H5A 120.0 . . ?
C1 C6 C5 121.3(2) . . ?
C1 C6 C7 118.7(2) . . ?
C5 C6 C7 120.0(2) . . ?
N1 C7 C6 121.4(2) . . ?
N1 C7 H7A 119.3 . . ?
C6 C7 H7A 119.3 . . ?
N2 C8 C2 121.6(2) . . ?
N2 C8 H8A 119.2 . . ?
C2 C8 H8A 119.2 . . ?
C14 C9 C10 121.8(3) . . ?
C14 C9 N1 118.3(2) . . ?
C10 C9 N1 119.8(3) . . ?
C11 C10 C9 117.1(3) . . ?
C11 C10 C18 121.7(3) . . ?
C9 C10 C18 121.2(3) . . ?
C12 C11 C10 121.5(3) . . ?
C12 C11 H11A 119.2 . . ?
C10 C11 H11A 119.2 . . ?
C11 C12 C13 120.6(3) . . ?
C11 C12 H12A 119.7 . . ?
C13 C12 H12A 119.7 . . ?
C12 C13 C14 121.2(3) . . ?
C12 C13 H13A 119.4 . . ?
C14 C13 H13A 119.4 . . ?
C13 C14 C9 117.8(3) . . ?
C13 C14 C15 120.8(3) . . ?
C9 C14 C15 121.4(2) . . ?
C14 C15 C16 111.2(3) . . ?
C14 C15 C17 112.2(3) . . ?
C16 C15 C17 111.2(3) . . ?
C14 C15 H15A 107.3 . . ?
C16 C15 H15A 107.3 . . ?
C17 C15 H15A 107.3 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C20 111.5(4) . . ?
C19 C18 C10 111.3(4) . . ?
C20 C18 C10 114.9(4) . . ?
C19 C18 H18A 106.2 . . ?
C20 C18 H18A 106.2 . . ?
C10 C18 H18A 106.2 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C26 C21 C22 122.0(2) . . ?
C26 C21 N2 121.2(2) . . ?
C22 C21 N2 116.7(2) . . ?
C23 C22 C21 117.6(3) . . ?
C23 C22 C30 122.0(3) . . ?
C21 C22 C30 120.2(2) . . ?
C24 C23 C22 121.1(3) . . ?
C24 C23 H23A 119.5 . . ?
C22 C23 H23A 119.5 . . ?
C25 C24 C23 120.4(3) . . ?
C25 C24 H24A 119.8 . . ?
C23 C24 H24A 119.8 . . ?
C24 C25 C26 121.4(3) . . ?
C24 C25 H25A 119.3 . . ?
C26 C25 H25A 119.3 . . ?
C25 C26 C21 117.4(3) . . ?
C25 C26 C27 119.9(3) . . ?
C21 C26 C27 122.7(2) . . ?
C26 C27 C28 111.9(3) . . ?
C26 C27 C29 111.2(3) . . ?
C28 C27 C29 110.7(3) . . ?
C26 C27 H27A 107.6 . . ?
C28 C27 H27A 107.6 . . ?
C29 C27 H27A 107.6 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 C22 110.5(3) . . ?
C31 C30 C32 110.8(3) . . ?
C22 C30 C32 113.8(3) . . ?
C31 C30 H30A 107.1 . . ?
C22 C30 H30A 107.1 . . ?
C32 C30 H30A 107.1 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 Zn1 119.8(9) . . ?
C34 C33 H33A 107.4 . . ?
Zn1 C33 H33A 107.4 . . ?
C34 C33 H33B 107.4 . . ?
Zn1 C33 H33B 107.4 . . ?
H33A C33 H33B 106.9 . . ?
C35 C34 C33 115.2(8) . . ?
C35 C34 H34A 108.5 . . ?
C33 C34 H34A 108.5 . . ?
C35 C34 H34B 108.5 . . ?
C33 C34 H34B 108.5 . . ?
H34A C34 H34B 107.5 . . ?
C36 C35 C34 117.8(9) . . ?
C36 C35 H35A 107.9 . . ?
C34 C35 H35A 107.9 . . ?
C36 C35 H35B 107.9 . . ?
C34 C35 H35B 107.9 . . ?
H35A C35 H35B 107.2 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34' C33' Zn1 109.4(14) . . ?
C34' C33' H33C 109.8 . . ?
Zn1 C33' H33C 109.8 . . ?
C34' C33' H33D 109.8 . . ?
Zn1 C33' H33D 109.8 . . ?
H33C C33' H33D 108.2 . . ?
C33' C34' C35' 113.0(16) . . ?
C33' C34' H34C 109.0 . . ?
C35' C34' H34C 109.0 . . ?
C33' C34' H34D 109.0 . . ?
C35' C34' H34D 109.0 . . ?
H34C C34' H34D 107.8 . . ?
C36' C35' C34' 113.1(17) . . ?
C36' C35' H35C 109.0 . . ?
C34' C35' H35C 109.0 . . ?
C36' C35' H35D 109.0 . . ?
C34' C35' H35D 109.0 . . ?
H35C C35' H35D 107.8 . . ?
C35' C36' H36D 109.5 . . ?
C35' C36' H36E 109.5 . . ?
H36D C36' H36E 109.5 . . ?
C35' C36' H36F 109.5 . . ?
H36D C36' H36F 109.5 . . ?
H36E C36' H36F 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
C6 C1 C2 C3 -0.2(4) . . . . ?
Zn1 C1 C2 C3 -179.9(2) . . . . ?
C6 C1 C2 C8 179.1(2) . . . . ?
Zn1 C1 C2 C8 -0.6(3) . . . . ?
C1 C2 C3 C4 0.6(4) . . . . ?
C8 C2 C3 C4 -178.7(3) . . . . ?
C2 C3 C4 C5 -0.3(5) . . . . ?
C3 C4 C5 C6 -0.3(5) . . . . ?
C2 C1 C6 C5 -0.4(4) . . . . ?
Zn1 C1 C6 C5 179.2(2) . . . . ?
C2 C1 C6 C7 -179.5(2) . . . . ?
Zn1 C1 C6 C7 0.1(3) . . . . ?
C4 C5 C6 C1 0.7(4) . . . . ?
C4 C5 C6 C7 179.8(3) . . . . ?
C9 N1 C7 C6 179.7(2) . . . . ?
C1 C6 C7 N1 -2.1(4) . . . . ?
C5 C6 C7 N1 178.8(3) . . . . ?
C21 N2 C8 C2 177.4(2) . . . . ?
C1 C2 C8 N2 -4.2(4) . . . . ?
C3 C2 C8 N2 175.2(3) . . . . ?
C7 N1 C9 C14 -98.9(3) . . . . ?
C7 N1 C9 C10 85.2(3) . . . . ?
C14 C9 C10 C11 2.3(4) . . . . ?
N1 C9 C10 C11 178.1(2) . . . . ?
C14 C9 C10 C18 -176.7(3) . . . . ?
N1 C9 C10 C18 -0.9(4) . . . . ?
C9 C10 C11 C12 -0.3(5) . . . . ?
C18 C10 C11 C12 178.6(3) . . . . ?
C10 C11 C12 C13 -1.0(5) . . . . ?
C11 C12 C13 C14 0.4(5) . . . . ?
C12 C13 C14 C9 1.5(4) . . . . ?
C12 C13 C14 C15 -180.0(3) . . . . ?
C10 C9 C14 C13 -2.9(4) . . . . ?
N1 C9 C14 C13 -178.7(2) . . . . ?
C10 C9 C14 C15 178.6(3) . . . . ?
N1 C9 C14 C15 2.8(4) . . . . ?
C13 C14 C15 C16 -74.2(4) . . . . ?
C9 C14 C15 C16 104.4(3) . . . . ?
C13 C14 C15 C17 51.1(4) . . . . ?
C9 C14 C15 C17 -130.4(3) . . . . ?
C11 C10 C18 C19 -93.9(4) . . . . ?
C9 C10 C18 C19 85.0(4) . . . . ?
C11 C10 C18 C20 34.0(5) . . . . ?
C9 C10 C18 C20 -147.1(4) . . . . ?
C8 N2 C21 C26 75.1(3) . . . . ?
C8 N2 C21 C22 -109.0(3) . . . . ?
C26 C21 C22 C23 -3.3(4) . . . . ?
N2 C21 C22 C23 -179.1(3) . . . . ?
C26 C21 C22 C30 -179.4(3) . . . . ?
N2 C21 C22 C30 4.7(4) . . . . ?
C21 C22 C23 C24 1.5(5) . . . . ?
C30 C22 C23 C24 177.6(3) . . . . ?
C22 C23 C24 C25 1.0(6) . . . . ?
C23 C24 C25 C26 -1.8(6) . . . . ?
C24 C25 C26 C21 0.1(5) . . . . ?
C24 C25 C26 C27 179.6(3) . . . . ?
C22 C21 C26 C25 2.5(4) . . . . ?
N2 C21 C26 C25 178.2(3) . . . . ?
C22 C21 C26 C27 -177.0(3) . . . . ?
N2 C21 C26 C27 -1.3(4) . . . . ?
C25 C26 C27 C28 -58.3(4) . . . . ?
C21 C26 C27 C28 121.2(3) . . . . ?
C25 C26 C27 C29 66.2(4) . . . . ?
C21 C26 C27 C29 -114.4(3) . . . . ?
C23 C22 C30 C31 -88.2(4) . . . . ?
C21 C22 C30 C31 87.8(4) . . . . ?
C23 C22 C30 C32 37.2(5) . . . . ?
C21 C22 C30 C32 -146.9(3) . . . . ?
Zn1 C33 C34 C35 57.9(15) . . . . ?
C33 C34 C35 C36 64.5(16) . . . . ?
Zn1 C33' C34' C35' 45(3) . . . . ?
C33' C34' C35' C36' 178(3) . . . . ?

_refine_diff_density_max         0.563
_refine_diff_density_min         -0.699
_refine_diff_density_rms         0.050

