# Electronic Supplementary Material (ESI) for ChemComm.
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 1840047'
_audit_update_record             
;
2018-04-27 deposited with the CCDC.
2018-10-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C72 H50 N2 O10 Zn2'
_chemical_formula_weight         1233.92

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

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

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

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

_cell_length_a                   7.3263(2)
_cell_length_b                   19.7481(7)
_cell_length_c                   20.1000(8)
_cell_angle_alpha                82.056(2)
_cell_angle_beta                 85.336(2)
_cell_angle_gamma                80.416(2)
_cell_volume                     2834.91(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    3203
_cell_measurement_theta_min      1.95
_cell_measurement_theta_max      24.18

_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_F_000             1272
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_absorpt_coefficient_mu    0.913
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            35920
_diffrn_reflns_av_unetI/netI     0.0314
_diffrn_reflns_av_R_equivalents  0.0516
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.748
_diffrn_reflns_theta_max         24.816
_diffrn_reflns_theta_full        24.816
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5938
_reflns_number_gt                4722
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0325P)²+3.6323P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5925
_refine_ls_number_parameters     786
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0495
_refine_ls_R_factor_gt           0.0327
_refine_ls_wR_factor_ref         0.0830
_refine_ls_wR_factor_gt          0.0744
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.019
_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 0.30165(6) -0.44033(2) 0.20815(2) 0.03016(15) Uani 1 1 d . . . . .
H1 H 1.510(9) 0.552(3) 0.498(3) 0.12(3) Uiso 1 1 d . . . . .
Zn2 Zn 1.18739(6) 0.51339(2) 0.67278(2) 0.03110(16) Uani 1 1 d . . . . .
O1 O 0.8508(4) 0.44898(14) 0.70383(15) 0.0468(8) Uani 1 1 d . . . . .
O2 O 1.0437(3) 0.47135(13) 0.61663(13) 0.0325(7) Uani 1 1 d . . . . .
O3 O 0.6528(4) -0.43224(15) 0.27784(16) 0.0527(9) Uani 1 1 d . . . . .
O4 O 0.4447(4) -0.36712(13) 0.21385(13) 0.0341(7) Uani 1 1 d . . . . .
O5 O 0.0996(4) -0.38593(15) 0.15448(15) 0.0471(8) Uani 1 1 d . . . . .
H5 H 1.529(12) 0.623(5) 0.453(5) 0.20(4) Uiso 1 1 d . . . . .
O6 O 0.9861(4) 0.63042(15) 0.65546(16) 0.0532(8) Uani 1 1 d . . . . .
O7 O 1.1021(4) 0.56820(14) 0.74611(13) 0.0371(7) Uani 1 1 d . . . . .
O8 O 1.3866(4) 0.54624(15) 0.61041(14) 0.0465(8) Uani 1 1 d . . . . .
H8 H 1.684(8) 0.581(3) 0.485(3) 0.07(2) Uiso 1 1 d . . . . .
O9 O 0.3755(4) 1.46251(13) 1.19609(14) 0.0385(7) Uani 1 1 d . . . . .
O10 O 0.4835(4) 1.52187(15) 1.10580(15) 0.0545(9) Uani 1 1 d . . . . .
N1 N 1.5632(5) 0.6203(2) 0.55613(19) 0.0513(10) Uani 1 1 d . . . . .
N2 N -0.1278(5) -0.3512(2) 0.0865(2) 0.0571(11) Uani 1 1 d . . . . .
C1 C 0.5720(6) -0.3749(2) 0.2538(2) 0.0290(10) Uani 1 1 d . . . . .
C2 C 0.6169(5) -0.30999(19) 0.27519(18) 0.0232(9) Uani 1 1 d . . . . .
C3 C 0.5483(5) -0.2460(2) 0.24170(19) 0.0321(10) Uani 1 1 d . . . . .
H3 H 0.485981 -0.243499 0.202714 0.039 Uiso 1 1 calc R U . . .
C4 C 0.5709(6) -0.1857(2) 0.2654(2) 0.0352(10) Uani 1 1 d . . . . .
H4 H 0.524737 -0.143085 0.242018 0.042 Uiso 1 1 calc R U . . .
C5 C 0.6622(5) -0.1883(2) 0.3238(2) 0.0280(10) Uani 1 1 d . . . . .
C6 C 0.7326(5) -0.2525(2) 0.3565(2) 0.0369(11) Uani 1 1 d . . . . .
H6 H 0.796324 -0.255220 0.395194 0.044 Uiso 1 1 calc R U . . .
C7 C 0.7096(5) -0.3121(2) 0.3326(2) 0.0333(10) Uani 1 1 d . . . . .
H7 H 0.757316 -0.354747 0.355591 0.040 Uiso 1 1 calc R U . . .
C8 C 0.6801(5) -0.1263(2) 0.3513(2) 0.0359(11) Uani 1 1 d . . . . .
C9 C 0.6959(5) -0.0762(2) 0.3759(2) 0.0336(10) Uani 1 1 d . . . . .
C10 C 0.7157(5) -0.01626(19) 0.4057(2) 0.0277(10) Uani 1 1 d . . . . .
C11 C 0.7157(5) 0.0475(2) 0.3647(2) 0.0292(10) Uani 1 1 d . . . . .
C12 C 0.6989(6) 0.0548(2) 0.2942(2) 0.0435(12) Uani 1 1 d . . . . .
H12 H 0.685557 0.016293 0.274136 0.052 Uiso 1 1 calc R U . . .
C13 C 0.7018(7) 0.1161(3) 0.2554(2) 0.0573(14) Uani 1 1 d . . . . .
H13 H 0.690377 0.119309 0.209315 0.069 Uiso 1 1 calc R U . . .
C14 C 0.7219(7) 0.1751(2) 0.2842(2) 0.0533(13) Uani 1 1 d . . . . .
H14 H 0.723083 0.217308 0.257283 0.064 Uiso 1 1 calc R U . . .
C15 C 0.7397(6) 0.1705(2) 0.3513(2) 0.0418(11) Uani 1 1 d . . . . .
H15 H 0.754113 0.209725 0.369853 0.050 Uiso 1 1 calc R U . . .
C16 C 0.7368(5) 0.10744(19) 0.39369(19) 0.0276(10) Uani 1 1 d . . . . .
C17 C 0.7552(5) 0.10204(19) 0.4634(2) 0.0282(10) Uani 1 1 d . . . . .
C18 C 0.7567(5) 0.0383(2) 0.5048(2) 0.0281(10) Uani 1 1 d . . . . .
C19 C 0.7799(5) 0.0306(2) 0.5750(2) 0.0388(11) Uani 1 1 d . . . . .
H19 H 0.793878 0.068987 0.595138 0.047 Uiso 1 1 calc R U . . .
C20 C 0.7819(6) -0.0313(3) 0.6130(2) 0.0484(12) Uani 1 1 d . . . . .
H20 H 0.797651 -0.035210 0.658840 0.058 Uiso 1 1 calc R U . . .
C21 C 0.7605(6) -0.0899(2) 0.5841(2) 0.0501(12) Uani 1 1 d . . . . .
H21 H 0.761426 -0.132264 0.611062 0.060 Uiso 1 1 calc R U . . .
C22 C 0.7386(5) -0.0855(2) 0.5179(2) 0.0392(11) Uani 1 1 d . . . . .
H22 H 0.723943 -0.124895 0.499677 0.047 Uiso 1 1 calc R U . . .
C23 C 0.7375(5) -0.0220(2) 0.4751(2) 0.0283(10) Uani 1 1 d . . . . .
C24 C 0.7741(5) 0.1624(2) 0.4929(2) 0.0311(10) Uani 1 1 d . . . . .
C25 C 0.7891(5) 0.2129(2) 0.5170(2) 0.0339(10) Uani 1 1 d . . . . .
C26 C 0.8110(5) 0.2722(2) 0.54799(19) 0.0278(10) Uani 1 1 d . . . . .
C27 C 0.7786(5) 0.2713(2) 0.6173(2) 0.0314(10) Uani 1 1 d . . . . .
H27 H 0.738641 0.233002 0.642940 0.038 Uiso 1 1 calc R U . . .
C28 C 0.8052(5) 0.3266(2) 0.6482(2) 0.0306(10) Uani 1 1 d . . . . .
H28 H 0.782285 0.325384 0.694533 0.037 Uiso 1 1 calc R U . . .
C29 C 0.8657(5) 0.38408(19) 0.61112(19) 0.0244(9) Uani 1 1 d . . . . .
C30 C 0.8954(5) 0.3853(2) 0.5419(2) 0.0302(10) Uani 1 1 d . . . . .
H30 H 0.935434 0.423649 0.516339 0.036 Uiso 1 1 calc R U . . .
C31 C 0.8667(5) 0.3308(2) 0.5105(2) 0.0316(10) Uani 1 1 d . . . . .
H31 H 0.884601 0.333002 0.463936 0.038 Uiso 1 1 calc R U . . .
C32 C 0.9186(5) 0.43924(19) 0.6467(2) 0.0286(10) Uani 1 1 d . . . . .
C33 C 1.0132(5) 0.6233(2) 0.7162(2) 0.0338(10) Uani 1 1 d . . . . .
C34 C 0.9514(5) 0.68252(19) 0.75636(19) 0.0276(10) Uani 1 1 d . . . . .
C35 C 0.9975(5) 0.6784(2) 0.8219(2) 0.0332(10) Uani 1 1 d . . . . .
H35 H 1.058214 0.636934 0.843150 0.040 Uiso 1 1 calc R U . . .
C36 C 0.9548(5) 0.7348(2) 0.8561(2) 0.0372(11) Uani 1 1 d . . . . .
H36 H 0.986247 0.730971 0.900557 0.045 Uiso 1 1 calc R U . . .
C37 C 0.8658(5) 0.7974(2) 0.8258(2) 0.0323(10) Uani 1 1 d . . . . .
C38 C 0.8118(6) 0.8003(2) 0.7609(2) 0.0442(12) Uani 1 1 d . . . . .
H38 H 0.745730 0.841127 0.740354 0.053 Uiso 1 1 calc R U . . .
C39 C 0.8546(6) 0.7437(2) 0.7264(2) 0.0385(11) Uani 1 1 d . . . . .
H39 H 0.818210 0.746612 0.682671 0.046 Uiso 1 1 calc R U . . .
C40 C 0.8369(6) 0.8580(2) 0.8590(2) 0.0420(11) Uani 1 1 d . . . . .
C41 C 0.8235(6) 0.9097(2) 0.8847(2) 0.0379(11) Uani 1 1 d . . . . .
C42 C 0.8068(5) 0.9730(2) 0.9140(2) 0.0294(10) Uani 1 1 d . . . . .
C43 C 0.7589(5) 0.97317(19) 0.9830(2) 0.0285(10) Uani 1 1 d . . . . .
C44 C 0.7281(5) 0.9124(2) 1.0261(2) 0.0394(11) Uani 1 1 d . . . . .
H44 H 0.741050 0.870711 1.008285 0.047 Uiso 1 1 calc R U . . .
C45 C 0.6808(6) 0.9134(2) 1.0921(2) 0.0463(12) Uani 1 1 d . . . . .
H45 H 0.663437 0.872634 1.119240 0.056 Uiso 1 1 calc R U . . .
C46 C 0.6574(6) 0.9755(3) 1.1199(2) 0.0453(12) Uani 1 1 d . . . . .
H46 H 0.623232 0.975933 1.165470 0.054 Uiso 1 1 calc R U . . .
C47 C 0.6844(5) 1.0350(2) 1.0810(2) 0.0390(11) Uani 1 1 d . . . . .
H47 H 0.668917 1.075832 1.100437 0.047 Uiso 1 1 calc R U . . .
C48 C 0.7611(5) 1.09799(19) 0.9698(2) 0.0272(10) Uani 1 1 d . . . . .
C49 C 0.7354(5) 1.0367(2) 1.01143(19) 0.0276(10) Uani 1 1 d . . . . .
C50 C 0.8144(5) 1.09764(19) 0.9007(2) 0.0273(10) Uani 1 1 d . . . . .
C51 C 0.8463(6) 1.1576(2) 0.8580(2) 0.0397(11) Uani 1 1 d . . . . .
H51 H 0.828845 1.199570 0.875525 0.048 Uiso 1 1 calc R U . . .
C52 C 0.9011(6) 1.1565(2) 0.7925(2) 0.0512(13) Uani 1 1 d . . . . .
H52 H 0.923380 1.197003 0.765773 0.061 Uiso 1 1 calc R U . . .
C53 C 0.9244(6) 1.0937(3) 0.7647(2) 0.0517(13) Uani 1 1 d . . . . .
H53 H 0.962600 1.092708 0.719536 0.062 Uiso 1 1 calc R U . . .
C54 C 0.7284(5) 1.1622(2) 0.9979(2) 0.0352(10) Uani 1 1 d . . . . .
C55 C 0.6921(5) 1.2152(2) 1.0217(2) 0.0357(11) Uani 1 1 d . . . . .
C56 C 0.6424(5) 1.27806(19) 1.05201(19) 0.0273(10) Uani 1 1 d . . . . .
C57 C 0.5523(5) 1.2770(2) 1.1154(2) 0.0346(10) Uani 1 1 d . . . . .
H57 H 0.528706 1.235001 1.138819 0.041 Uiso 1 1 calc R U . . .
C58 C 0.4972(5) 1.33681(19) 1.14430(19) 0.0315(10) Uani 1 1 d . . . . .
H58 H 0.437571 1.335044 1.187016 0.038 Uiso 1 1 calc R U . . .
C59 C 0.5303(5) 1.39964(19) 1.10989(19) 0.0254(9) Uani 1 1 d . . . . .
C60 C 0.6214(5) 1.4009(2) 1.04669(19) 0.0315(10) Uani 1 1 d . . . . .
H60 H 0.645227 1.442962 1.023463 0.038 Uiso 1 1 calc R U . . .
C61 C 0.6770(5) 1.3413(2) 1.01776(19) 0.0319(10) Uani 1 1 d . . . . .
H61 H 0.737847 1.343082 0.975248 0.038 Uiso 1 1 calc R U . . .
C62 C 0.4619(5) 1.4659(2) 1.1385(2) 0.0328(10) Uani 1 1 d . . . . .
C63 C 1.4690(6) 0.5975(2) 0.6106(2) 0.0381(11) Uani 1 1 d . . . . .
C65 C 1.5857(11) 0.5828(5) 0.4977(4) 0.086(3) Uani 1 1 d . . . . .
C66 C 1.6489(7) 0.6829(3) 0.5508(3) 0.0655(15) Uani 1 1 d . . . . .
H66A H 1.675976 0.698688 0.504270 0.098 Uiso 1 1 calc R U . . .
H66B H 1.761731 0.672732 0.573970 0.098 Uiso 1 1 calc R U . . .
H66C H 1.565154 0.718376 0.570742 0.098 Uiso 1 1 calc R U . . .
C67 C 1.4641(7) 0.6325(2) 0.6720(2) 0.0543(13) Uani 1 1 d . . . . .
H67A H 1.584471 0.643811 0.676775 0.081 Uiso 1 1 calc R U . . .
H67B H 1.429907 0.602133 0.710870 0.081 Uiso 1 1 calc R U . . .
H67C H 1.374868 0.674153 0.667896 0.081 Uiso 1 1 calc R U . . .
C68 C -0.0144(6) -0.4013(2) 0.1186(2) 0.0393(11) Uani 1 1 d . . . . .
C69 C -0.0206(7) -0.4747(2) 0.1113(3) 0.0671(15) Uani 1 1 d . . . . .
H69A H 0.025498 -0.483689 0.066766 0.101 Uiso 1 1 calc R U . . .
H69B H -0.146253 -0.483322 0.118676 0.101 Uiso 1 1 calc R U . . .
H69C H 0.054901 -0.504472 0.143735 0.101 Uiso 1 1 calc R U . . .
C70 C -0.2614(8) -0.3627(3) 0.0414(3) 0.1002(16) Uani 1 1 d . . . . .
H70A H -0.334328 -0.319239 0.025607 0.150 Uiso 1 1 calc R U . . .
H70B H -0.341211 -0.393106 0.065063 0.150 Uiso 1 1 calc R U . . .
H70C H -0.197166 -0.383244 0.003826 0.150 Uiso 1 1 calc R U . . .
C71 C -0.1232(8) -0.2799(3) 0.0934(3) 0.1002(16) Uani 1 1 d . . . . .
H71A H -0.052819 -0.259674 0.055671 0.150 Uiso 1 1 calc R U . . .
H71B H -0.066353 -0.277473 0.134199 0.150 Uiso 1 1 calc R U . . .
H71C H -0.247440 -0.254975 0.094931 0.150 Uiso 1 1 calc R U . . .
C72 C 0.8372(5) 1.0341(2) 0.87252(19) 0.0289(10) Uani 1 1 d . . . . .
C73 C 0.8917(6) 1.0352(2) 0.8033(2) 0.0439(12) Uani 1 1 d . . . . .
H73 H 0.905289 0.994345 0.783993 0.053 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O4 1.942(2) . ?
Zn1 O9 1.948(3) 1_534 ?
Zn1 O5 1.980(3) . ?
Zn1 O1 2.016(3) 2_656 ?
Zn1 C62 2.549(4) 1_534 ?
Zn2 O7 1.949(2) . ?
Zn2 O2 1.953(2) . ?
Zn2 O8 1.979(3) . ?
Zn2 O3 2.012(3) 2_756 ?
Zn2 C33 2.555(4) . ?
O1 C32 1.241(4) . ?
O2 C32 1.266(4) . ?
O3 C1 1.241(5) . ?
O4 C1 1.256(4) . ?
O5 C68 1.247(5) . ?
O6 C33 1.239(5) . ?
O7 C33 1.272(5) . ?
O8 C63 1.262(5) . ?
O9 C62 1.273(5) . ?
O10 C62 1.233(5) . ?
N1 C63 1.313(5) . ?
N1 C65 1.458(7) . ?
N1 C66 1.466(6) . ?
N2 C68 1.313(5) . ?
N2 C71 1.440(7) . ?
N2 C70 1.450(6) . ?
C1 C2 1.500(5) . ?
C2 C7 1.378(5) . ?
C2 C3 1.383(5) . ?
C3 C4 1.380(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.389(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.382(5) . ?
C5 C8 1.441(6) . ?
C6 C7 1.372(5) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.190(5) . ?
C9 C10 1.431(6) . ?
C10 C23 1.405(5) . ?
C10 C11 1.407(5) . ?
C11 C12 1.418(6) . ?
C11 C16 1.425(5) . ?
C12 C13 1.348(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.405(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.354(6) . ?
C14 H14 0.9300 . ?
C15 C16 1.410(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.406(5) . ?
C17 C18 1.409(5) . ?
C17 C24 1.435(6) . ?
C18 C19 1.420(5) . ?
C18 C23 1.434(5) . ?
C19 C20 1.349(6) . ?
C19 H19 0.9300 . ?
C20 C21 1.400(6) . ?
C20 H20 0.9300 . ?
C21 C22 1.343(6) . ?
C21 H21 0.9300 . ?
C22 C23 1.419(5) . ?
C22 H22 0.9300 . ?
C24 C25 1.190(5) . ?
C25 C26 1.438(6) . ?
C26 C27 1.392(5) . ?
C26 C31 1.393(5) . ?
C27 C28 1.376(5) . ?
C27 H27 0.9300 . ?
C28 C29 1.386(5) . ?
C28 H28 0.9300 . ?
C29 C30 1.389(5) . ?
C29 C32 1.499(5) . ?
C30 C31 1.373(5) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C33 C34 1.499(5) . ?
C34 C35 1.374(5) . ?
C34 C39 1.382(5) . ?
C35 C36 1.368(5) . ?
C35 H35 0.9300 . ?
C36 C37 1.383(5) . ?
C36 H36 0.9300 . ?
C37 C38 1.384(6) . ?
C37 C40 1.428(6) . ?
C38 C39 1.376(5) . ?
C38 H38 0.9300 . ?
C39 H39 0.9300 . ?
C40 C41 1.192(5) . ?
C41 C42 1.437(6) . ?
C42 C43 1.404(5) . ?
C42 C72 1.407(5) . ?
C43 C44 1.419(5) . ?
C43 C49 1.429(5) . ?
C44 C45 1.345(6) . ?
C44 H44 0.9300 . ?
C45 C46 1.396(6) . ?
C45 H45 0.9300 . ?
C46 C47 1.353(6) . ?
C46 H46 0.9300 . ?
C47 C49 1.415(5) . ?
C47 H47 0.9300 . ?
C48 C49 1.403(5) . ?
C48 C50 1.412(5) . ?
C48 C54 1.434(6) . ?
C50 C51 1.405(5) . ?
C50 C72 1.427(5) . ?
C51 C52 1.346(6) . ?
C51 H51 0.9300 . ?
C52 C53 1.409(6) . ?
C52 H52 0.9300 . ?
C53 C73 1.345(6) . ?
C53 H53 0.9300 . ?
C54 C55 1.193(5) . ?
C55 C56 1.438(6) . ?
C56 C57 1.386(5) . ?
C56 C61 1.391(5) . ?
C57 C58 1.375(5) . ?
C57 H57 0.9300 . ?
C58 C59 1.383(5) . ?
C58 H58 0.9300 . ?
C59 C60 1.385(5) . ?
C59 C62 1.495(5) . ?
C60 C61 1.373(5) . ?
C60 H60 0.9300 . ?
C61 H61 0.9300 . ?
C63 C67 1.491(6) . ?
C65 H1 0.89(6) . ?
C65 H5 1.16(9) . ?
C65 H8 0.74(5) . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?
C68 C69 1.484(6) . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9600 . ?
C71 H71A 0.9600 . ?
C71 H71B 0.9600 . ?
C71 H71C 0.9600 . ?
C72 C73 1.414(5) . ?
C73 H73 0.9300 . ?

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
O4 Zn1 O9 132.05(11) . 1_534 ?
O4 Zn1 O5 98.90(12) . . ?
O9 Zn1 O5 117.82(12) 1_534 . ?
O4 Zn1 O1 105.13(11) . 2_656 ?
O9 Zn1 O1 100.68(12) 1_534 2_656 ?
O5 Zn1 O1 96.09(12) . 2_656 ?
O4 Zn1 C62 114.67(12) . 1_534 ?
O9 Zn1 C62 29.17(12) 1_534 1_534 ?
O5 Zn1 C62 106.30(12) . 1_534 ?
O1 Zn1 C62 129.74(13) 2_656 1_534 ?
O7 Zn2 O2 129.36(11) . . ?
O7 Zn2 O8 115.80(11) . . ?
O2 Zn2 O8 104.38(11) . . ?
O7 Zn2 O3 100.49(12) . 2_756 ?
O2 Zn2 O3 104.12(11) . 2_756 ?
O8 Zn2 O3 96.83(13) . 2_756 ?
O7 Zn2 C33 29.02(12) . . ?
O2 Zn2 C33 114.20(12) . . ?
O8 Zn2 C33 104.01(12) . . ?
O3 Zn2 C33 129.34(14) 2_756 . ?
C32 O1 Zn1 161.8(3) . 2_656 ?
C32 O2 Zn2 116.7(2) . . ?
C1 O3 Zn2 167.9(3) . 2_756 ?
C1 O4 Zn1 121.7(2) . . ?
C68 O5 Zn1 133.9(3) . . ?
C33 O7 Zn2 102.9(2) . . ?
C63 O8 Zn2 130.0(3) . . ?
C62 O9 Zn1 102.6(2) . 1_576 ?
C63 N1 C65 119.9(5) . . ?
C63 N1 C66 122.7(4) . . ?
C65 N1 C66 117.4(5) . . ?
C68 N2 C71 120.8(4) . . ?
C68 N2 C70 123.5(4) . . ?
C71 N2 C70 115.6(4) . . ?
O3 C1 O4 123.6(3) . . ?
O3 C1 C2 120.1(4) . . ?
O4 C1 C2 116.3(4) . . ?
C7 C2 C3 118.3(3) . . ?
C7 C2 C1 121.0(4) . . ?
C3 C2 C1 120.3(4) . . ?
C4 C3 C2 120.9(4) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C3 C4 C5 120.5(4) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C6 C5 C4 118.3(3) . . ?
C6 C5 C8 120.1(4) . . ?
C4 C5 C8 121.6(4) . . ?
C7 C6 C5 120.9(4) . . ?
C7 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
C6 C7 C2 121.2(4) . . ?
C6 C7 H7 119.4 . . ?
C2 C7 H7 119.4 . . ?
C9 C8 C5 178.0(5) . . ?
C8 C9 C10 179.7(5) . . ?
C23 C10 C11 120.8(3) . . ?
C23 C10 C9 119.7(4) . . ?
C11 C10 C9 119.4(4) . . ?
C10 C11 C12 122.3(4) . . ?
C10 C11 C16 119.9(3) . . ?
C12 C11 C16 117.7(4) . . ?
C13 C12 C11 121.6(4) . . ?
C13 C12 H12 119.2 . . ?
C11 C12 H12 119.2 . . ?
C12 C13 C14 120.5(4) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C15 C14 C13 119.9(4) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C14 C15 C16 121.5(4) . . ?
C14 C15 H15 119.3 . . ?
C16 C15 H15 119.3 . . ?
C17 C16 C15 122.0(3) . . ?
C17 C16 C11 119.3(4) . . ?
C15 C16 C11 118.8(4) . . ?
C16 C17 C18 121.2(3) . . ?
C16 C17 C24 119.5(4) . . ?
C18 C17 C24 119.3(4) . . ?
C17 C18 C19 122.7(4) . . ?
C17 C18 C23 119.2(4) . . ?
C19 C18 C23 118.2(4) . . ?
C20 C19 C18 121.0(4) . . ?
C20 C19 H19 119.5 . . ?
C18 C19 H19 119.5 . . ?
C19 C20 C21 120.8(4) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 H20 119.6 . . ?
C22 C21 C20 120.5(4) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C21 C22 C23 121.5(4) . . ?
C21 C22 H22 119.3 . . ?
C23 C22 H22 119.3 . . ?
C10 C23 C22 122.4(4) . . ?
C10 C23 C18 119.6(4) . . ?
C22 C23 C18 118.1(4) . . ?
C25 C24 C17 179.5(5) . . ?
C24 C25 C26 178.0(4) . . ?
C27 C26 C31 118.7(3) . . ?
C27 C26 C25 119.7(4) . . ?
C31 C26 C25 121.7(4) . . ?
C28 C27 C26 120.6(4) . . ?
C28 C27 H27 119.7 . . ?
C26 C27 H27 119.7 . . ?
C27 C28 C29 120.7(4) . . ?
C27 C28 H28 119.6 . . ?
C29 C28 H28 119.6 . . ?
C28 C29 C30 118.6(3) . . ?
C28 C29 C32 119.8(3) . . ?
C30 C29 C32 121.3(3) . . ?
C31 C30 C29 121.1(4) . . ?
C31 C30 H30 119.5 . . ?
C29 C30 H30 119.5 . . ?
C30 C31 C26 120.3(4) . . ?
C30 C31 H31 119.8 . . ?
C26 C31 H31 119.8 . . ?
O1 C32 O2 123.0(3) . . ?
O1 C32 C29 121.0(4) . . ?
O2 C32 C29 115.8(3) . . ?
O6 C33 O7 122.4(4) . . ?
O6 C33 C34 120.1(4) . . ?
O7 C33 C34 117.4(4) . . ?
O6 C33 Zn2 74.5(2) . . ?
O7 C33 Zn2 48.05(18) . . ?
C34 C33 Zn2 163.7(3) . . ?
C35 C34 C39 119.0(3) . . ?
C35 C34 C33 121.1(4) . . ?
C39 C34 C33 119.9(4) . . ?
C36 C35 C34 120.6(4) . . ?
C36 C35 H35 119.7 . . ?
C34 C35 H35 119.7 . . ?
C35 C36 C37 121.1(4) . . ?
C35 C36 H36 119.5 . . ?
C37 C36 H36 119.5 . . ?
C36 C37 C38 118.0(4) . . ?
C36 C37 C40 121.2(4) . . ?
C38 C37 C40 120.7(4) . . ?
C39 C38 C37 120.9(4) . . ?
C39 C38 H38 119.6 . . ?
C37 C38 H38 119.6 . . ?
C38 C39 C34 120.3(4) . . ?
C38 C39 H39 119.9 . . ?
C34 C39 H39 119.9 . . ?
C41 C40 C37 175.6(5) . . ?
C40 C41 C42 178.6(5) . . ?
C43 C42 C72 121.1(3) . . ?
C43 C42 C41 119.7(4) . . ?
C72 C42 C41 119.2(4) . . ?
C42 C43 C44 122.4(4) . . ?
C42 C43 C49 119.5(4) . . ?
C44 C43 C49 118.0(4) . . ?
C45 C44 C43 121.7(4) . . ?
C45 C44 H44 119.1 . . ?
C43 C44 H44 119.1 . . ?
C44 C45 C46 120.3(4) . . ?
C44 C45 H45 119.8 . . ?
C46 C45 H45 119.8 . . ?
C47 C46 C45 120.3(4) . . ?
C47 C46 H46 119.8 . . ?
C45 C46 H46 119.8 . . ?
C46 C47 C49 121.7(4) . . ?
C46 C47 H47 119.2 . . ?
C49 C47 H47 119.2 . . ?
C49 C48 C50 121.2(3) . . ?
C49 C48 C54 119.2(4) . . ?
C50 C48 C54 119.6(4) . . ?
C48 C49 C47 122.7(4) . . ?
C48 C49 C43 119.4(4) . . ?
C47 C49 C43 117.9(4) . . ?
C51 C50 C48 122.7(4) . . ?
C51 C50 C72 118.0(4) . . ?
C48 C50 C72 119.2(4) . . ?
C52 C51 C50 122.3(4) . . ?
C52 C51 H51 118.8 . . ?
C50 C51 H51 118.8 . . ?
C51 C52 C53 119.6(4) . . ?
C51 C52 H52 120.2 . . ?
C53 C52 H52 120.2 . . ?
C73 C53 C52 120.2(4) . . ?
C73 C53 H53 119.9 . . ?
C52 C53 H53 119.9 . . ?
C55 C54 C48 176.7(4) . . ?
C54 C55 C56 177.8(4) . . ?
C57 C56 C61 118.7(3) . . ?
C57 C56 C55 120.1(4) . . ?
C61 C56 C55 121.2(4) . . ?
C58 C57 C56 121.2(4) . . ?
C58 C57 H57 119.4 . . ?
C56 C57 H57 119.4 . . ?
C57 C58 C59 120.0(4) . . ?
C57 C58 H58 120.0 . . ?
C59 C58 H58 120.0 . . ?
C58 C59 C60 119.0(3) . . ?
C58 C59 C62 121.0(4) . . ?
C60 C59 C62 119.9(4) . . ?
C61 C60 C59 121.1(4) . . ?
C61 C60 H60 119.4 . . ?
C59 C60 H60 119.4 . . ?
C60 C61 C56 120.0(4) . . ?
C60 C61 H61 120.0 . . ?
C56 C61 H61 120.0 . . ?
O10 C62 O9 121.6(4) . . ?
O10 C62 C59 120.5(4) . . ?
O9 C62 C59 117.9(4) . . ?
O10 C62 Zn1 73.3(2) . 1_576 ?
O9 C62 Zn1 48.24(18) . 1_576 ?
C59 C62 Zn1 165.8(3) . 1_576 ?
O8 C63 N1 119.8(4) . . ?
O8 C63 C67 121.4(4) . . ?
N1 C63 C67 118.8(4) . . ?
N1 C65 H1 115(4) . . ?
N1 C65 H5 106(4) . . ?
H1 C65 H5 100(6) . . ?
N1 C65 H8 107(4) . . ?
H1 C65 H8 129(6) . . ?
H5 C65 H8 95(6) . . ?
N1 C66 H66A 109.5 . . ?
N1 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
N1 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C63 C67 H67A 109.5 . . ?
C63 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C63 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
O5 C68 N2 118.6(4) . . ?
O5 C68 C69 121.0(4) . . ?
N2 C68 C69 120.5(4) . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
N2 C70 H70A 109.5 . . ?
N2 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
N2 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
N2 C71 H71A 109.5 . . ?
N2 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
N2 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C42 C72 C73 122.5(4) . . ?
C42 C72 C50 119.5(3) . . ?
C73 C72 C50 118.0(4) . . ?
C53 C73 C72 121.8(4) . . ?
C53 C73 H73 119.1 . . ?
C72 C73 H73 119.1 . . ?

_refine_diff_density_max         0.448
_refine_diff_density_min         -0.473
_refine_diff_density_rms         0.049

