# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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. 
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data_Complex2
_database_code_depnum_ccdc_archive 'CCDC 1541744'
_audit_update_record             
;
2017-06-19 deposited with the CCDC.
2017-06-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H46 Cd3 N8 O14'
_chemical_formula_weight         1200.05

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   22.4096(8)
_cell_length_b                   12.5242(4)
_cell_length_c                   16.1728(7)
_cell_angle_alpha                90
_cell_angle_beta                 106.738(4)
_cell_angle_gamma                90
_cell_volume                     4346.8(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    14694
_cell_measurement_theta_min      3.45
_cell_measurement_theta_max      30.00

_exptl_crystal_description       block
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.834
_exptl_crystal_F_000             2392
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.14
_exptl_absorpt_coefficient_mu    1.531
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'ABSPACK, Oxford Diffraction Ltd'

_exptl_absorpt_correction_T_min  0.881
_exptl_absorpt_correction_T_max  1.000
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford Diffaction X-Calibor System'
_diffrn_measurement_method       '321 frames, counting time 10 s.'
_diffrn_standards_interval_count n/a
_diffrn_standards_interval_time  n/a
_diffrn_standards_decay_%        n/a
_diffrn_reflns_number            14694
_diffrn_reflns_av_unetI/netI     0.0344
_diffrn_reflns_av_R_equivalents  0.0252
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.451
_diffrn_reflns_theta_max         29.996
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             6284
_reflns_number_gt                5480
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Crysalis, Oxford Diffraction'
_computing_cell_refinement       'Crysalis, Oxford Diffraction'
_computing_data_reduction        'Crysalis, Oxford Diffraction'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_computing_molecular_graphics    PLATON(Spek,2004)
_computing_publication_material  'SHELXL, PLATON, WINGX (Ferrugia, 2012)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_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)+(0.0302P)²+27.1001P] 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         6284
_refine_ls_number_parameters     299
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0547
_refine_ls_R_factor_gt           0.0454
_refine_ls_wR_factor_ref         0.0993
_refine_ls_wR_factor_gt          0.0953
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_restrained_S_all      1.076
_refine_ls_shift/su_max          0.002
_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
Cd1 Cd 0.500000 0.29097(3) 0.250000 0.02280(9) Uani 1 2 d S T P . .
Cd2 Cd 0.66575(2) 0.35277(2) 0.28519(2) 0.02766(8) Uani 1 1 d . . . . .
O1 O 0.56743(12) 0.4049(2) 0.22436(17) 0.0281(5) Uani 1 1 d . . . . .
C1 C 0.54728(16) 0.4973(3) 0.1886(2) 0.0252(7) Uani 1 1 d . . . . .
C2 C 0.49274(16) 0.4978(3) 0.1173(2) 0.0275(7) Uani 1 1 d . . . . .
O3 O 0.46827(13) 0.3990(2) 0.09614(17) 0.0324(6) Uani 1 1 d . . . . .
C19 C 0.41139(19) 0.3918(4) 0.0283(3) 0.0401(10) Uani 1 1 d . . . . .
H19A H 0.379824 0.432939 0.043202 0.060 Uiso 1 1 calc R U . . .
H19B H 0.398488 0.318550 0.020059 0.060 Uiso 1 1 calc R U . . .
H19C H 0.417528 0.419235 -0.024095 0.060 Uiso 1 1 calc R U . . .
C3 C 0.4690(2) 0.5916(4) 0.0770(3) 0.0392(10) Uani 1 1 d . . . . .
H3 H 0.433912 0.590872 0.029244 0.047 Uiso 1 1 calc R U . . .
C4 C 0.4983(2) 0.6886(4) 0.1084(4) 0.0505(13) Uani 1 1 d . . . . .
H4 H 0.482722 0.752328 0.081187 0.061 Uiso 1 1 calc R U . . .
C5 C 0.5493(2) 0.6895(3) 0.1787(4) 0.0441(11) Uani 1 1 d . . . . .
H5 H 0.567281 0.754537 0.200096 0.053 Uiso 1 1 calc R U . . .
C6 C 0.57560(18) 0.5949(3) 0.2198(3) 0.0303(8) Uani 1 1 d . . . . .
C7 C 0.63165(19) 0.6024(3) 0.2932(3) 0.0353(9) Uani 1 1 d . . . . .
H7 H 0.642439 0.670469 0.315498 0.042 Uiso 1 1 calc R U . . .
N1 N 0.66728(15) 0.5272(3) 0.3300(2) 0.0332(7) Uani 1 1 d . . . . .
C8 C 0.7261(2) 0.5535(4) 0.3946(3) 0.0432(11) Uani 1 1 d . . . . .
H8A H 0.730700 0.510855 0.446144 0.052 Uiso 1 1 calc R U . . .
H8B H 0.726310 0.628246 0.410408 0.052 Uiso 1 1 calc R U . . .
C9 C 0.77915(19) 0.5312(4) 0.3575(3) 0.0403(10) Uani 1 1 d . . . . .
H9A H 0.777482 0.581051 0.310971 0.048 Uiso 1 1 calc R U . . .
H9B H 0.818366 0.541803 0.401780 0.048 Uiso 1 1 calc R U . . .
N2 N 0.77639(17) 0.4205(3) 0.3241(2) 0.0386(8) Uani 1 1 d D . . . .
H2 H 0.784(2) 0.416(4) 0.2744(19) 0.046 Uiso 1 1 d D U . . .
C10 C 0.81425(19) 0.3446(4) 0.3853(3) 0.0444(11) Uani 1 1 d . . . . .
H10A H 0.806925 0.352262 0.441261 0.053 Uiso 1 1 calc R U . . .
H10B H 0.858147 0.356682 0.392030 0.053 Uiso 1 1 calc R U . . .
C11 C 0.79564(18) 0.2354(4) 0.3496(3) 0.0403(10) Uani 1 1 d . . . . .
H11A H 0.799639 0.230560 0.291596 0.048 Uiso 1 1 calc R U . . .
H11B H 0.822984 0.182531 0.385150 0.048 Uiso 1 1 calc R U . . .
N3 N 0.73104(14) 0.2137(3) 0.3480(2) 0.0307(7) Uani 1 1 d . . . . .
C12 C 0.71926(18) 0.1185(3) 0.3671(2) 0.0312(8) Uani 1 1 d . . . . .
H12 H 0.753046 0.071998 0.381730 0.037 Uiso 1 1 calc R U . . .
C13 C 0.66053(18) 0.0740(3) 0.3689(2) 0.0293(7) Uani 1 1 d . . . . .
C14 C 0.6622(2) -0.0333(3) 0.3952(3) 0.0389(9) Uani 1 1 d . . . . .
H14 H 0.699579 -0.070592 0.407281 0.047 Uiso 1 1 calc R U . . .
C15 C 0.6105(2) -0.0838(4) 0.4033(4) 0.0505(12) Uani 1 1 d . . . . .
H15 H 0.612315 -0.155199 0.419522 0.061 Uiso 1 1 calc R U . . .
C16 C 0.5544(2) -0.0270(4) 0.3869(3) 0.0456(11) Uani 1 1 d . . . . .
H16 H 0.518853 -0.060633 0.392998 0.055 Uiso 1 1 calc R U . . .
C17 C 0.55169(18) 0.0780(3) 0.3620(3) 0.0312(8) Uani 1 1 d . . . . .
C18 C 0.60422(17) 0.1317(3) 0.3491(2) 0.0253(7) Uani 1 1 d . . . . .
O2 O 0.59761(11) 0.2298(2) 0.32017(17) 0.0270(5) Uani 1 1 d . . . . .
O4 O 0.49890(13) 0.1396(2) 0.3457(2) 0.0365(7) Uani 1 1 d . . . . .
C20 C 0.4458(2) 0.0968(4) 0.3654(4) 0.0492(12) Uani 1 1 d . . . . .
H20A H 0.457693 0.071681 0.423921 0.074 Uiso 1 1 calc R U . . .
H20B H 0.429356 0.038527 0.327039 0.074 Uiso 1 1 calc R U . . .
H20C H 0.414671 0.151311 0.358437 0.074 Uiso 1 1 calc R U . . .
N4 N 0.67675(15) 0.3395(3) 0.1078(2) 0.0348(8) Uani 1 1 d . . . . .
O5C O 0.67510(18) 0.2674(3) 0.1603(2) 0.0486(8) Uani 1 1 d . . . . .
O6C O 0.67604(18) 0.4321(3) 0.1313(3) 0.0604(10) Uani 1 1 d . . . . .
O7C O 0.6789(2) 0.3164(4) 0.0349(2) 0.0782(14) Uani 1 1 d . . . . .


_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
Cd1 O1 2.203(2) . ?
Cd1 O1 2.203(2) 2_655 ?
Cd1 O2 2.287(2) 2_655 ?
Cd1 O2 2.287(2) . ?
Cd1 O4 2.451(3) 2_655 ?
Cd1 O4 2.451(3) . ?
Cd1 O3 2.740(3) . ?
Cd1 O3 2.740(3) 2_655 ?
Cd1 Cd2 3.6745(3) 2_655 ?
Cd1 Cd2 3.6745(3) . ?
Cd2 O1 2.236(2) . ?
Cd2 N1 2.299(3) . ?
Cd2 N3 2.313(3) . ?
Cd2 O5C 2.347(3) . ?
Cd2 O2 2.350(2) . ?
Cd2 N2 2.523(4) . ?
Cd2 O6C 2.751(4) . ?
O1 C1 1.314(4) . ?
C1 C6 1.403(5) . ?
C1 C2 1.419(5) . ?
C2 O3 1.357(5) . ?
C2 C3 1.375(5) . ?
O3 C19 1.425(4) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C3 C4 1.404(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.361(7) . ?
C4 H4 0.9300 . ?
C5 C6 1.402(6) . ?
C5 H5 0.9300 . ?
C6 C7 1.462(6) . ?
C7 N1 1.267(6) . ?
C7 H7 0.9300 . ?
N1 C8 1.464(5) . ?
C8 C9 1.505(6) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 N2 1.482(6) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
N2 C10 1.457(6) . ?
N2 H2 0.869(19) . ?
C10 C11 1.496(7) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 N3 1.465(5) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
N3 C12 1.279(5) . ?
C12 C13 1.437(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.406(6) . ?
C13 C18 1.409(5) . ?
C14 C15 1.359(7) . ?
C14 H14 0.9300 . ?
C15 C16 1.402(6) . ?
C15 H15 0.9300 . ?
C16 C17 1.372(6) . ?
C16 H16 0.9300 . ?
C17 O4 1.373(5) . ?
C17 C18 1.422(5) . ?
C18 O2 1.309(4) . ?
O4 C20 1.422(5) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
N4 O6C 1.223(5) . ?
N4 O7C 1.228(5) . ?
N4 O5C 1.247(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cd1 O1 99.27(14) . 2_655 ?
O1 Cd1 O2 137.18(9) . 2_655 ?
O1 Cd1 O2 72.56(9) 2_655 2_655 ?
O1 Cd1 O2 72.56(9) . . ?
O1 Cd1 O2 137.18(9) 2_655 . ?
O2 Cd1 O2 140.87(12) 2_655 . ?
O1 Cd1 O4 104.48(10) . 2_655 ?
O1 Cd1 O4 138.74(9) 2_655 2_655 ?
O2 Cd1 O4 67.03(9) 2_655 2_655 ?
O2 Cd1 O4 82.66(10) . 2_655 ?
O1 Cd1 O4 138.74(9) . . ?
O1 Cd1 O4 104.47(10) 2_655 . ?
O2 Cd1 O4 82.66(10) 2_655 . ?
O2 Cd1 O4 67.04(9) . . ?
O4 Cd1 O4 78.69(15) 2_655 . ?
O1 Cd1 O3 61.45(9) . . ?
O1 Cd1 O3 80.71(9) 2_655 . ?
O2 Cd1 O3 75.74(9) 2_655 . ?
O2 Cd1 O3 125.24(9) . . ?
O4 Cd1 O3 81.70(10) 2_655 . ?
O4 Cd1 O3 155.18(10) . . ?
O1 Cd1 O3 80.71(9) . 2_655 ?
O1 Cd1 O3 61.45(9) 2_655 2_655 ?
O2 Cd1 O3 125.24(9) 2_655 2_655 ?
O2 Cd1 O3 75.73(9) . 2_655 ?
O4 Cd1 O3 155.18(10) 2_655 2_655 ?
O4 Cd1 O3 81.70(10) . 2_655 ?
O3 Cd1 O3 120.85(12) . 2_655 ?
O1 Cd1 Cd2 123.51(7) . 2_655 ?
O1 Cd1 Cd2 34.41(6) 2_655 2_655 ?
O2 Cd1 Cd2 38.18(6) 2_655 2_655 ?
O2 Cd1 Cd2 158.00(7) . 2_655 ?
O4 Cd1 Cd2 104.98(7) 2_655 2_655 ?
O4 Cd1 Cd2 93.86(6) . 2_655 ?
O3 Cd1 Cd2 76.64(6) . 2_655 ?
O3 Cd1 Cd2 91.32(6) 2_655 2_655 ?
O1 Cd1 Cd2 34.42(6) . . ?
O1 Cd1 Cd2 123.51(7) 2_655 . ?
O2 Cd1 Cd2 158.00(7) 2_655 . ?
O2 Cd1 Cd2 38.18(6) . . ?
O4 Cd1 Cd2 93.86(6) 2_655 . ?
O4 Cd1 Cd2 104.98(7) . . ?
O3 Cd1 Cd2 91.32(6) . . ?
O3 Cd1 Cd2 76.64(6) 2_655 . ?
Cd2 Cd1 Cd2 155.680(13) 2_655 . ?
O1 Cd2 N1 77.57(11) . . ?
O1 Cd2 N3 146.25(10) . . ?
N1 Cd2 N3 128.83(12) . . ?
O1 Cd2 O5C 94.31(12) . . ?
N1 Cd2 O5C 135.01(12) . . ?
N3 Cd2 O5C 80.38(12) . . ?
O1 Cd2 O2 70.78(9) . . ?
N1 Cd2 O2 119.90(10) . . ?
N3 Cd2 O2 76.92(10) . . ?
O5C Cd2 O2 97.70(11) . . ?
O1 Cd2 N2 141.69(11) . . ?
N1 Cd2 N2 71.18(12) . . ?
N3 Cd2 N2 72.05(12) . . ?
O5C Cd2 N2 92.45(13) . . ?
O2 Cd2 N2 145.15(11) . . ?
O1 Cd2 O6C 79.93(11) . . ?
N1 Cd2 O6C 86.83(12) . . ?
N3 Cd2 O6C 117.52(11) . . ?
O5C Cd2 O6C 48.27(11) . . ?
O2 Cd2 O6C 133.18(11) . . ?
N2 Cd2 O6C 76.80(12) . . ?
O1 Cd2 Cd1 33.83(6) . . ?
N1 Cd2 Cd1 99.88(8) . . ?
N3 Cd2 Cd1 113.13(8) . . ?
O5C Cd2 Cd1 96.18(9) . . ?
O2 Cd2 Cd1 36.98(6) . . ?
N2 Cd2 Cd1 170.57(9) . . ?
O6C Cd2 Cd1 106.28(8) . . ?
C1 O1 Cd1 119.1(2) . . ?
C1 O1 Cd2 128.4(2) . . ?
Cd1 O1 Cd2 111.76(11) . . ?
O1 C1 C6 123.1(3) . . ?
O1 C1 C2 117.9(3) . . ?
C6 C1 C2 118.9(3) . . ?
O3 C2 C3 125.9(4) . . ?
O3 C2 C1 113.1(3) . . ?
C3 C2 C1 121.0(4) . . ?
C2 O3 C19 117.3(3) . . ?
C2 O3 Cd1 103.9(2) . . ?
C19 O3 Cd1 127.5(2) . . ?
O3 C19 H19A 109.5 . . ?
O3 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
O3 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C2 C3 C4 119.4(4) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C5 C4 C3 120.2(4) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C4 C5 C6 121.7(4) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
C5 C6 C1 118.8(4) . . ?
C5 C6 C7 118.4(4) . . ?
C1 C6 C7 122.8(4) . . ?
N1 C7 C6 127.7(4) . . ?
N1 C7 H7 116.1 . . ?
C6 C7 H7 116.1 . . ?
C7 N1 C8 119.0(4) . . ?
C7 N1 Cd2 127.4(3) . . ?
C8 N1 Cd2 111.6(3) . . ?
N1 C8 C9 109.0(3) . . ?
N1 C8 H8A 109.9 . . ?
C9 C8 H8A 109.9 . . ?
N1 C8 H8B 109.9 . . ?
C9 C8 H8B 109.9 . . ?
H8A C8 H8B 108.3 . . ?
N2 C9 C8 111.4(4) . . ?
N2 C9 H9A 109.4 . . ?
C8 C9 H9A 109.4 . . ?
N2 C9 H9B 109.4 . . ?
C8 C9 H9B 109.4 . . ?
H9A C9 H9B 108.0 . . ?
C10 N2 C9 114.1(4) . . ?
C10 N2 Cd2 106.7(3) . . ?
C9 N2 Cd2 109.9(3) . . ?
C10 N2 H2 111(4) . . ?
C9 N2 H2 114(4) . . ?
Cd2 N2 H2 101(3) . . ?
N2 C10 C11 107.0(4) . . ?
N2 C10 H10A 110.3 . . ?
C11 C10 H10A 110.3 . . ?
N2 C10 H10B 110.3 . . ?
C11 C10 H10B 110.3 . . ?
H10A C10 H10B 108.6 . . ?
N3 C11 C10 109.9(4) . . ?
N3 C11 H11A 109.7 . . ?
C10 C11 H11A 109.7 . . ?
N3 C11 H11B 109.7 . . ?
C10 C11 H11B 109.7 . . ?
H11A C11 H11B 108.2 . . ?
C12 N3 C11 116.1(3) . . ?
C12 N3 Cd2 131.3(3) . . ?
C11 N3 Cd2 111.4(3) . . ?
N3 C12 C13 128.4(4) . . ?
N3 C12 H12 115.8 . . ?
C13 C12 H12 115.8 . . ?
C14 C13 C18 120.2(4) . . ?
C14 C13 C12 115.6(4) . . ?
C18 C13 C12 124.2(3) . . ?
C15 C14 C13 121.7(4) . . ?
C15 C14 H14 119.2 . . ?
C13 C14 H14 119.2 . . ?
C14 C15 C16 119.3(4) . . ?
C14 C15 H15 120.4 . . ?
C16 C15 H15 120.4 . . ?
C17 C16 C15 120.1(4) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C16 C17 O4 123.9(4) . . ?
C16 C17 C18 121.9(4) . . ?
O4 C17 C18 114.2(3) . . ?
O2 C18 C13 124.4(3) . . ?
O2 C18 C17 118.9(3) . . ?
C13 C18 C17 116.7(3) . . ?
C18 O2 Cd1 119.1(2) . . ?
C18 O2 Cd2 133.4(2) . . ?
Cd1 O2 Cd2 104.84(10) . . ?
C17 O4 C20 118.4(3) . . ?
C17 O4 Cd1 113.0(2) . . ?
C20 O4 Cd1 126.4(3) . . ?
O4 C20 H20A 109.5 . . ?
O4 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
O4 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O6C N4 O7C 122.0(4) . . ?
O6C N4 O5C 118.0(4) . . ?
O7C N4 O5C 120.0(4) . . ?
N4 O5C Cd2 106.5(3) . . ?
N4 O6C Cd2 87.2(3) . . ?

_refine_diff_density_max         3.460
_refine_diff_density_min         -1.885
_refine_diff_density_rms         0.115

####################################################################### 
# 
# 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_Complex1c
_database_code_depnum_ccdc_archive 'CCDC 1541742'
_audit_update_record             
;
2017-06-19 deposited with the CCDC.
2017-06-27 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H48 I2 N6 O8 Zn2'
_chemical_formula_weight         1125.38

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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           142
_space_group_name_H-M_alt        'I 41/a c d'
_space_group_name_Hall           '-I 4bd 2c'

_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'
'-y+1/4, x+3/4, z+1/4'
'y+1/4, -x+1/4, z+3/4'
'-x+1/2, y, -z'
'x, -y, -z+1/2'
'y+1/4, x+3/4, -z+3/4'
'-y+1/4, -x+1/4, -z+1/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+3/4, x+5/4, z+3/4'
'y+3/4, -x+3/4, z+5/4'
'-x+1, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1'
'y+3/4, x+5/4, -z+5/4'
'-y+3/4, -x+3/4, -z+3/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-1/4, -x-3/4, -z-1/4'
'-y-1/4, x-1/4, -z-3/4'
'x-1/2, -y, z'
'-x, y, z-1/2'
'-y-1/4, -x-3/4, z-3/4'
'y-1/4, x-1/4, z-1/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y+1/4, -x-1/4, -z+1/4'
'-y+1/4, x+1/4, -z-1/4'
'x, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z'
'-y+1/4, -x-1/4, z-1/4'
'y+1/4, x+1/4, z+1/4'

_cell_length_a                   17.5829(8)
_cell_length_b                   17.5829(8)
_cell_length_c                   27.888(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8621.8(11)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9763
_cell_measurement_theta_min      3.73
_cell_measurement_theta_max      30.00

_exptl_crystal_description       block
_exptl_crystal_colour            'dark yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.734
_exptl_crystal_F_000             4480
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.16
_exptl_absorpt_coefficient_mu    2.602
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'ABSPACK, Oxford Diffraction Ltd'
_exptl_absorpt_correction_T_min  0.863
_exptl_absorpt_correction_T_max  1.000

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford Diffaction X-Calibor System'
_diffrn_measurement_method       '321 frames, counting time 10 s.'
_diffrn_standards_interval_count n/a
_diffrn_standards_interval_time  n/a
_diffrn_standards_decay_%        n/a
_diffrn_reflns_number            9763
_diffrn_reflns_av_unetI/netI     0.0650
_diffrn_reflns_av_R_equivalents  0.0548
_diffrn_reflns_limit_h_min       -2
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.730
_diffrn_reflns_theta_max         29.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.985
_reflns_number_total             3117
_reflns_number_gt                2090
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Crysalis, Oxford Diffraction'
_computing_cell_refinement       'Crysalis, Oxford Diffraction'
_computing_data_reduction        'Crysalis, Oxford Diffraction'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_computing_molecular_graphics    PLATON(Spek,2004)
_computing_publication_material  'SHELXL, PLATON, WINGX (Ferrugia, 2012)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'

_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)+(0.0328P)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         3117
_refine_ls_number_parameters     134
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0896
_refine_ls_R_factor_gt           0.0514
_refine_ls_wR_factor_ref         0.1008
_refine_ls_wR_factor_gt          0.0905
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.059
_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 0.41070(2) 0.33930(2) 0.375000 0.02150(15) Uani 1 2 d S T P . .
I2 I 0.30329(2) 0.44671(2) 0.375000 0.04293(15) Uani 1 2 d S T P . .
O1 O 0.49003(13) 0.35089(15) 0.42517(10) 0.0234(6) Uani 1 1 d . . . . .
C12 C 0.4798(2) 0.35150(19) 0.47162(14) 0.0197(8) Uani 1 1 d . . . . .
C13 C 0.5322(2) 0.3931(2) 0.50070(15) 0.0251(9) Uani 1 1 d . . . . .
C14 C 0.5261(2) 0.3966(3) 0.54934(17) 0.0392(11) Uani 1 1 d . . . . .
H14 H 0.561515 0.423951 0.567098 0.047 Uiso 1 1 calc R U . . .
C15 C 0.4663(3) 0.3590(3) 0.57260(18) 0.0521(14) Uani 1 1 d . . . . .
H15 H 0.461592 0.361260 0.605781 0.062 Uiso 1 1 calc R U . . .
C16 C 0.4150(3) 0.3187(3) 0.54572(17) 0.0455(12) Uani 1 1 d . . . . .
H16 H 0.375693 0.293467 0.561292 0.055 Uiso 1 1 calc R U . . .
C17 C 0.4197(2) 0.3142(2) 0.49545(15) 0.0262(9) Uani 1 1 d . . . . .
C18 C 0.3615(2) 0.2730(2) 0.46975(16) 0.0276(9) Uani 1 1 d . . . . .
H18 H 0.325650 0.247850 0.488488 0.033 Uiso 1 1 calc R U . . .
N19 N 0.35331(16) 0.26686(17) 0.42465(12) 0.0226(7) Uani 1 1 d . . . . .
C20 C 0.2877(2) 0.2248(2) 0.40630(16) 0.0275(9) Uani 1 1 d . . . . .
H20A H 0.270570 0.248739 0.376879 0.033 Uiso 1 1 calc R U . . .
H20B H 0.246681 0.228274 0.429430 0.033 Uiso 1 1 calc R U . . .
C21 C 0.30412(19) 0.1418(2) 0.39641(16) 0.0279(9) Uani 1 1 d . . . . .
H21A H 0.300860 0.113432 0.426155 0.033 Uiso 1 1 calc R U . . .
H21B H 0.265923 0.121966 0.374674 0.033 Uiso 1 1 calc R U . . .
N2 N 0.38080(15) 0.13080(15) 0.375000 0.0174(8) Uani 1 2 d S T P . .
H22A H 0.415793 0.138028 0.397606 0.021 Uiso 0.5 1 calc R U P . .
H22B H 0.388031 0.165794 0.352395 0.021 Uiso 0.5 1 calc R U P . .
O2 O 0.58789(15) 0.42942(16) 0.47425(11) 0.0327(7) Uani 1 1 d . . . . .
C10 C 0.6385(2) 0.4781(3) 0.49997(18) 0.0413(12) Uani 1 1 d . . . . .
H10A H 0.609658 0.515662 0.517111 0.062 Uiso 1 1 calc R U . . .
H10B H 0.672136 0.502931 0.477820 0.062 Uiso 1 1 calc R U . . .
H10C H 0.667721 0.448494 0.522253 0.062 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 1.986(3) . ?
Zn1 O1 1.986(3) 16 ?
Zn1 N19 2.135(3) 16 ?
Zn1 N19 2.135(3) . ?
Zn1 I2 2.6710(7) . ?
O1 C12 1.308(5) . ?
C12 C17 1.410(5) . ?
C12 C13 1.430(5) . ?
C13 C14 1.362(6) . ?
C13 O2 1.381(5) . ?
C14 C15 1.401(7) . ?
C14 H14 0.9300 . ?
C15 C16 1.369(6) . ?
C15 H15 0.9300 . ?
C16 C17 1.407(6) . ?
C16 H16 0.9300 . ?
C17 C18 1.445(5) . ?
C18 N19 1.270(5) . ?
C18 H18 0.9300 . ?
N19 C20 1.462(4) . ?
C20 C21 1.513(5) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 N2 1.487(4) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
N2 H22A 0.8900 . ?
N2 H22B 0.8900 . ?
O2 C10 1.428(4) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 O1 129.82(15) . 16 ?
O1 Zn1 N19 89.39(12) . 16 ?
O1 Zn1 N19 86.35(12) 16 16 ?
O1 Zn1 N19 86.35(12) . . ?
O1 Zn1 N19 89.39(12) 16 . ?
N19 Zn1 N19 169.94(16) 16 . ?
O1 Zn1 I2 115.09(7) . . ?
O1 Zn1 I2 115.09(8) 16 . ?
N19 Zn1 I2 95.03(8) 16 . ?
N19 Zn1 I2 95.03(8) . . ?
C12 O1 Zn1 127.0(2) . . ?
O1 C12 C17 124.5(3) . . ?
O1 C12 C13 118.5(3) . . ?
C17 C12 C13 117.0(4) . . ?
C14 C13 O2 124.6(4) . . ?
C14 C13 C12 122.4(4) . . ?
O2 C13 C12 113.0(3) . . ?
C13 C14 C15 120.0(4) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C16 C15 C14 119.0(5) . . ?
C16 C15 H15 120.5 . . ?
C14 C15 H15 120.5 . . ?
C15 C16 C17 122.5(4) . . ?
C15 C16 H16 118.8 . . ?
C17 C16 H16 118.8 . . ?
C16 C17 C12 119.1(4) . . ?
C16 C17 C18 118.8(4) . . ?
C12 C17 C18 122.1(4) . . ?
N19 C18 C17 127.8(4) . . ?
N19 C18 H18 116.1 . . ?
C17 C18 H18 116.1 . . ?
C18 N19 C20 118.6(3) . . ?
C18 N19 Zn1 122.6(3) . . ?
C20 N19 Zn1 116.6(3) . . ?
N19 C20 C21 113.6(3) . . ?
N19 C20 H20A 108.8 . . ?
C21 C20 H20A 108.8 . . ?
N19 C20 H20B 108.8 . . ?
C21 C20 H20B 108.8 . . ?
H20A C20 H20B 107.7 . . ?
N2 C21 C20 111.8(3) . . ?
N2 C21 H21A 109.3 . . ?
C20 C21 H21A 109.3 . . ?
N2 C21 H21B 109.3 . . ?
C20 C21 H21B 109.3 . . ?
H21A C21 H21B 107.9 . . ?
C21 N2 C21 113.4(4) . 7_545 ?
C21 N2 H22A 108.9 . . ?
C21 N2 H22A 108.9 7_545 . ?
C21 N2 H22B 108.9 . . ?
C21 N2 H22B 108.9 7_545 . ?
H22A N2 H22B 107.7 . . ?
C13 O2 C10 116.7(3) . . ?
O2 C10 H10A 109.5 . . ?
O2 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
O2 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H22A O1 0.89 1.84 2.687(4) 159.3 10_554
N2 H22A O1 0.89 1.84 2.687(4) 159.3 10_554

_refine_diff_density_max         0.482
_refine_diff_density_min         -0.827
_refine_diff_density_rms         0.121

####################################################################### 
# 
# 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_Complex1a
_database_code_depnum_ccdc_archive 'CCDC 1541737'
_audit_update_record             
;
2017-06-19 deposited with the CCDC.
2017-06-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '(C40 H48 N8 O14 Zn2), 0.5CH4 O'
_chemical_formula_sum            'C40.50 H50 N8 O14.50 Zn2'
_chemical_formula_weight         1011.62

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           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                   11.2108(8)
_cell_length_b                   28.827(2)
_cell_length_c                   14.9281(16)
_cell_angle_alpha                90
_cell_angle_beta                 109.109(10)
_cell_angle_gamma                90
_cell_volume                     4558.5(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    30046
_cell_measurement_theta_min      3.46
_cell_measurement_theta_max      30.00

_exptl_crystal_description       block
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_F_000             2100
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_absorpt_coefficient_mu    1.127
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'ABSPACK, Oxford Diffraction Ltd'

_exptl_absorpt_correction_T_min  0.912
_exptl_absorpt_correction_T_max  1.000
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford Diffaction X-Calibor System'
_diffrn_measurement_method       '321 frames, counting time 10 s.'
_diffrn_standards_interval_count n/a
_diffrn_standards_interval_time  n/a
_diffrn_standards_decay_%        n/a
_diffrn_reflns_number            30046
_diffrn_reflns_av_unetI/netI     0.1260
_diffrn_reflns_av_R_equivalents  0.0836
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.458
_diffrn_reflns_theta_max         29.996
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measured_fraction_theta_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_point_group_measured_fraction_full 0.980
_reflns_number_total             12895
_reflns_number_gt                7540
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Crysalis, Oxford Diffraction'
_computing_cell_refinement       'Crysalis, Oxford Diffraction'
_computing_data_reduction        'Crysalis, Oxford Diffraction'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_computing_molecular_graphics    PLATON(Spek,2004)
_computing_publication_material  'SHELXL, PLATON, WINGX (Ferrugia, 2012)'

_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_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)+(0.0606P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12895
_refine_ls_number_parameters     601
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1380
_refine_ls_R_factor_gt           0.0736
_refine_ls_wR_factor_ref         0.1726
_refine_ls_wR_factor_gt          0.1486
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_restrained_S_all      1.012
_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 -0.03325(4) 0.12782(2) 0.37580(4) 0.02616(13) Uani 1 1 d . . . . .
Zn2 Zn 0.11918(4) 0.11472(2) 0.14230(4) 0.02379(13) Uani 1 1 d . . . . .
O1 O -0.0679(2) 0.06725(9) 0.3076(2) 0.0257(7) Uani 1 1 d . . . . .
O2 O 0.2415(2) 0.11517(10) 0.2752(2) 0.0274(7) Uani 1 1 d . . . . .
O3 O -0.0747(3) -0.02304(9) 0.2888(2) 0.0282(7) Uani 1 1 d . . . . .
O4 O 0.4377(3) 0.08587(13) 0.4134(3) 0.0515(10) Uani 1 1 d . . . . .
O5 O 0.0590(3) 0.18228(10) 0.3499(2) 0.0280(7) Uani 1 1 d . . . . .
O6 O -0.0692(2) 0.11963(9) 0.0997(2) 0.0272(7) Uani 1 1 d . . . . .
O7 O 0.1016(3) 0.26786(11) 0.3186(2) 0.0375(8) Uani 1 1 d . . . . .
O8 O -0.3035(3) 0.14549(11) 0.0211(2) 0.0373(8) Uani 1 1 d . . . . .
O9 O -0.0731(3) 0.16684(12) 0.4948(3) 0.0482(9) Uani 1 1 d . . . . .
O10 O -0.1370(3) 0.09668(13) 0.4986(3) 0.0546(10) Uani 1 1 d . . . . .
O11 O -0.1588(3) 0.14837(16) 0.5995(3) 0.0621(12) Uani 1 1 d D . . . .
O12 O 0.1399(3) 0.11092(11) 0.0012(2) 0.0396(8) Uani 1 1 d . . . . .
O13 O 0.3301(4) 0.11360(14) 0.1002(3) 0.0613(11) Uani 1 1 d . . . . .
O14 O 0.2989(3) 0.10726(10) -0.0507(2) 0.0350(8) Uani 1 1 d . . . . .
N1 N -0.2061(3) 0.15122(12) 0.2868(3) 0.0280(8) Uani 1 1 d . . . . .
N2 N -0.0964(3) 0.20445(11) 0.1710(2) 0.0249(8) Uani 1 1 d . . . . .
H2A H -0.033607 0.203982 0.226069 0.030 Uiso 1 1 calc R U . . .
H2B H -0.108056 0.175610 0.148518 0.030 Uiso 1 1 calc R U . . .
N3 N 0.1344(3) 0.18666(12) 0.1416(3) 0.0256(8) Uani 1 1 d . . . . .
N4 N 0.1334(3) 0.10315(12) 0.4716(2) 0.0266(8) Uani 1 1 d . . . . .
N5 N 0.1770(3) 0.03579(11) 0.3481(2) 0.0227(7) Uani 1 1 d . . . . .
H5A H 0.209927 0.063081 0.340986 0.027 Uiso 1 1 calc R U . . .
H5B H 0.093394 0.038078 0.323522 0.027 Uiso 1 1 calc R U . . .
N6 N 0.1060(3) 0.04316(11) 0.1503(2) 0.0230(7) Uani 1 1 d . . . . .
N7 N -0.1237(3) 0.13661(15) 0.5319(3) 0.0369(10) Uani 1 1 d . . . . .
N8 N 0.2601(4) 0.11051(12) 0.0170(3) 0.0330(9) Uani 1 1 d . . . . .
C1 C -0.1801(4) 0.04795(14) 0.2804(3) 0.0220(9) Uani 1 1 d . . . . .
C2 C -0.1904(4) -0.00113(14) 0.2694(3) 0.0240(9) Uani 1 1 d . . . . .
C3 C -0.3039(4) -0.02340(16) 0.2434(3) 0.0325(10) Uani 1 1 d . . . . .
H3 H -0.306960 -0.055529 0.237478 0.039 Uiso 1 1 calc R U . . .
C4 C -0.4167(4) 0.00201(17) 0.2255(4) 0.0372(12) Uani 1 1 d . . . . .
H4 H -0.493770 -0.013337 0.209704 0.045 Uiso 1 1 calc R U . . .
C5 C -0.4122(4) 0.04930(17) 0.2315(3) 0.0355(11) Uani 1 1 d . . . . .
H5 H -0.486861 0.066057 0.218145 0.043 Uiso 1 1 calc R U . . .
C6 C -0.2953(4) 0.07318(15) 0.2579(3) 0.0259(9) Uani 1 1 d . . . . .
C7 C -0.3008(4) 0.12335(15) 0.2572(3) 0.0292(10) Uani 1 1 d . . . . .
H7 H -0.380382 0.136772 0.233067 0.035 Uiso 1 1 calc R U . . .
C8 C -0.2294(4) 0.20130(15) 0.2772(3) 0.0339(11) Uani 1 1 d . . . . .
H8A H -0.171147 0.216920 0.331611 0.041 Uiso 1 1 calc R U . . .
H8B H -0.314391 0.207546 0.277189 0.041 Uiso 1 1 calc R U . . .
C9 C -0.2138(4) 0.22105(15) 0.1868(3) 0.0334(11) Uani 1 1 d . . . . .
H9A H -0.286180 0.212206 0.133032 0.040 Uiso 1 1 calc R U . . .
H9B H -0.212043 0.254650 0.190586 0.040 Uiso 1 1 calc R U . . .
C10 C -0.0610(4) 0.23477(15) 0.1032(3) 0.0297(10) Uani 1 1 d . . . . .
H10A H -0.029335 0.264012 0.133965 0.036 Uiso 1 1 calc R U . . .
H10B H -0.135756 0.241316 0.049489 0.036 Uiso 1 1 calc R U . . .
C11 C 0.0393(4) 0.21306(15) 0.0672(3) 0.0285(10) Uani 1 1 d . . . . .
H11A H -0.001523 0.192520 0.014612 0.034 Uiso 1 1 calc R U . . .
H11B H 0.081186 0.237396 0.043883 0.034 Uiso 1 1 calc R U . . .
C12 C 0.2314(4) 0.20853(15) 0.1941(3) 0.0261(9) Uani 1 1 d . . . . .
H12 H 0.235479 0.239973 0.181480 0.031 Uiso 1 1 calc R U . . .
C13 C 0.3347(4) 0.18988(15) 0.2705(3) 0.0260(9) Uani 1 1 d . . . . .
C14 C 0.4381(4) 0.21985(16) 0.3136(3) 0.0305(10) Uani 1 1 d . . . . .
H14 H 0.436611 0.249955 0.290840 0.037 Uiso 1 1 calc R U . . .
C15 C 0.5391(4) 0.20560(17) 0.3871(4) 0.0367(12) Uani 1 1 d . . . . .
H15 H 0.605903 0.225835 0.413730 0.044 Uiso 1 1 calc R U . . .
C16 C 0.5430(4) 0.16081(18) 0.4229(3) 0.0383(12) Uani 1 1 d . . . . .
H16 H 0.612212 0.151076 0.473329 0.046 Uiso 1 1 calc R U . . .
C17 C 0.4433(4) 0.13092(16) 0.3829(3) 0.0311(10) Uani 1 1 d . . . . .
C18 C 0.3347(4) 0.14454(14) 0.3069(3) 0.0239(9) Uani 1 1 d . . . . .
C19 C -0.0778(4) -0.07146(15) 0.2693(4) 0.0360(11) Uani 1 1 d . . . . .
H19A H -0.129662 -0.076987 0.204933 0.054 Uiso 1 1 calc R U . . .
H19B H -0.112263 -0.087710 0.311421 0.054 Uiso 1 1 calc R U . . .
H19C H 0.006277 -0.082344 0.278553 0.054 Uiso 1 1 calc R U . . .
C20 C 0.5507(5) 0.0679(2) 0.4799(6) 0.100(3) Uani 1 1 d . . . . .
H20A H 0.570306 0.084962 0.538235 0.150 Uiso 1 1 calc R U . . .
H20B H 0.618870 0.070953 0.454735 0.150 Uiso 1 1 calc R U . . .
H20C H 0.538958 0.035776 0.491642 0.150 Uiso 1 1 calc R U . . .
C21 C 0.1565(4) 0.20140(14) 0.4130(3) 0.0250(9) Uani 1 1 d . . . . .
C22 C 0.1846(4) 0.24853(14) 0.3993(3) 0.0288(10) Uani 1 1 d . . . . .
C23 C 0.2862(4) 0.27102(16) 0.4622(3) 0.0347(11) Uani 1 1 d . . . . .
H23 H 0.302156 0.301833 0.451584 0.042 Uiso 1 1 calc R U . . .
C24 C 0.3645(4) 0.24827(17) 0.5408(4) 0.0361(12) Uani 1 1 d . . . . .
H24 H 0.432520 0.263773 0.583080 0.043 Uiso 1 1 calc R U . . .
C25 C 0.3418(4) 0.20263(17) 0.5563(3) 0.0352(11) Uani 1 1 d . . . . .
H25 H 0.395741 0.187296 0.608797 0.042 Uiso 1 1 calc R U . . .
C26 C 0.2379(4) 0.17867(15) 0.4940(3) 0.0278(10) Uani 1 1 d . . . . .
C27 C 0.2236(4) 0.13012(15) 0.5145(3) 0.0293(10) Uani 1 1 d . . . . .
H27 H 0.287833 0.117320 0.564838 0.035 Uiso 1 1 calc R U . . .
C28 C 0.1399(4) 0.05417(15) 0.5010(3) 0.0313(10) Uani 1 1 d . . . . .
H28A H 0.055061 0.041994 0.486569 0.038 Uiso 1 1 calc R U . . .
H28B H 0.181386 0.052078 0.568957 0.038 Uiso 1 1 calc R U . . .
C29 C 0.2122(4) 0.02488(15) 0.4506(3) 0.0285(10) Uani 1 1 d . . . . .
H29A H 0.302021 0.030091 0.480457 0.034 Uiso 1 1 calc R U . . .
H29B H 0.195671 -0.007676 0.458045 0.034 Uiso 1 1 calc R U . . .
C30 C 0.2225(4) -0.00056(14) 0.2950(3) 0.0277(10) Uani 1 1 d . . . . .
H30A H 0.169263 -0.027805 0.287112 0.033 Uiso 1 1 calc R U . . .
H30B H 0.307837 -0.009507 0.332006 0.033 Uiso 1 1 calc R U . . .
C31 C 0.2210(4) 0.01623(14) 0.1985(3) 0.0283(10) Uani 1 1 d . . . . .
H31A H 0.294667 0.035423 0.205846 0.034 Uiso 1 1 calc R U . . .
H31B H 0.225449 -0.010264 0.159639 0.034 Uiso 1 1 calc R U . . .
C32 C 0.0044(4) 0.02017(14) 0.1120(3) 0.0246(9) Uani 1 1 d . . . . .
H32 H 0.012152 -0.011950 0.111966 0.030 Uiso 1 1 calc R U . . .
C33 C -0.1209(4) 0.03867(14) 0.0689(3) 0.0203(8) Uani 1 1 d . . . . .
C34 C -0.2183(4) 0.00511(15) 0.0343(3) 0.0290(10) Uani 1 1 d . . . . .
H34 H -0.197534 -0.026215 0.037500 0.035 Uiso 1 1 calc R U . . .
C35 C -0.3412(4) 0.01811(16) -0.0032(3) 0.0310(10) Uani 1 1 d . . . . .
H35 H -0.403625 -0.004293 -0.025493 0.037 Uiso 1 1 calc R U . . .
C36 C -0.3740(4) 0.06489(16) -0.0085(3) 0.0320(10) Uani 1 1 d . . . . .
H36 H -0.458265 0.073660 -0.033849 0.038 Uiso 1 1 calc R U . . .
C37 C -0.2811(4) 0.09835(15) 0.0241(3) 0.0256(9) Uani 1 1 d . . . . .
C38 C -0.1511(4) 0.08633(14) 0.0665(3) 0.0212(8) Uani 1 1 d . . . . .
C39 C 0.1242(6) 0.31507(17) 0.3000(4) 0.0610(17) Uani 1 1 d . . . . .
H39A H 0.205992 0.317663 0.292805 0.091 Uiso 1 1 calc R U . . .
H39B H 0.121148 0.334156 0.351877 0.091 Uiso 1 1 calc R U . . .
H39C H 0.060796 0.325106 0.242760 0.091 Uiso 1 1 calc R U . . .
C40 C -0.4314(4) 0.16022(19) -0.0212(5) 0.0597(17) Uani 1 1 d . . . . .
H40A H -0.435108 0.193492 -0.021006 0.090 Uiso 1 1 calc R U . . .
H40B H -0.481803 0.147944 0.014358 0.090 Uiso 1 1 calc R U . . .
H40C H -0.463315 0.149120 -0.085264 0.090 Uiso 1 1 calc R U . . .
O1S O -0.2606(9) 0.1149(3) 0.7313(7) 0.086(3) Uani 0.5 1 d . . P . .
H1S H -0.239168 0.125956 0.688300 0.129 Uiso 0.5 1 calc DR U P . .
C1S C -0.1970(14) 0.1381(5) 0.8169(10) 0.078(5) Uani 0.5 1 d . . P . .
H1S1 H -0.133627 0.118052 0.857229 0.117 Uiso 0.5 1 calc R U P . .
H1S2 H -0.256423 0.146368 0.848151 0.117 Uiso 0.5 1 calc R U P . .
H1S3 H -0.157861 0.165645 0.803456 0.117 Uiso 0.5 1 calc R U P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O5 1.986(3) . ?
Zn1 O1 1.995(3) . ?
Zn1 N1 2.071(4) . ?
Zn1 N4 2.072(4) . ?
Zn1 O9 2.267(3) . ?
Zn2 O6 2.001(3) . ?
Zn2 O2 2.009(3) . ?
Zn2 N6 2.074(3) . ?
Zn2 N3 2.081(3) . ?
Zn2 O12 2.196(3) . ?
O1 C1 1.312(4) . ?
O2 C18 1.308(5) . ?
O3 C2 1.386(5) . ?
O3 C19 1.424(5) . ?
O4 C17 1.384(5) . ?
O4 C20 1.427(6) . ?
O5 C21 1.308(5) . ?
O6 C38 1.309(5) . ?
O7 C22 1.376(5) . ?
O7 C39 1.428(5) . ?
O8 C37 1.380(5) . ?
O8 C40 1.430(5) . ?
O9 N7 1.263(5) . ?
O10 N7 1.243(5) . ?
O11 N7 1.244(5) . ?
O12 N8 1.289(5) . ?
O13 N8 1.236(5) . ?
O14 N8 1.228(4) . ?
N1 C7 1.289(5) . ?
N1 C8 1.465(5) . ?
N2 C10 1.487(5) . ?
N2 C9 1.491(5) . ?
N2 H2A 0.8900 . ?
N2 H2B 0.8900 . ?
N3 C12 1.279(5) . ?
N3 C11 1.474(5) . ?
N4 C27 1.270(5) . ?
N4 C28 1.473(5) . ?
N5 C29 1.484(5) . ?
N5 C30 1.500(5) . ?
N5 H5A 0.8900 . ?
N5 H5B 0.8900 . ?
N6 C32 1.280(5) . ?
N6 C31 1.475(5) . ?
C1 C6 1.423(5) . ?
C1 C2 1.425(6) . ?
C2 C3 1.363(5) . ?
C3 C4 1.408(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.366(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.417(6) . ?
C5 H5 0.9300 . ?
C6 C7 1.447(6) . ?
C7 H7 0.9300 . ?
C8 C9 1.527(6) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.529(5) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.438(6) . ?
C12 H12 0.9300 . ?
C13 C18 1.415(6) . ?
C13 C14 1.419(6) . ?
C14 C15 1.357(6) . ?
C14 H14 0.9300 . ?
C15 C16 1.392(7) . ?
C15 H15 0.9300 . ?
C16 C17 1.383(6) . ?
C16 H16 0.9300 . ?
C17 C18 1.420(6) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C26 1.416(6) . ?
C21 C22 1.424(6) . ?
C22 C23 1.378(6) . ?
C23 C24 1.379(7) . ?
C23 H23 0.9300 . ?
C24 C25 1.374(6) . ?
C24 H24 0.9300 . ?
C25 C26 1.410(6) . ?
C25 H25 0.9300 . ?
C26 C27 1.453(6) . ?
C27 H27 0.9300 . ?
C28 C29 1.527(5) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 C31 1.515(6) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 C33 1.442(5) . ?
C32 H32 0.9300 . ?
C33 C38 1.413(5) . ?
C33 C34 1.423(5) . ?
C34 C35 1.359(6) . ?
C34 H34 0.9300 . ?
C35 C36 1.393(6) . ?
C35 H35 0.9300 . ?
C36 C37 1.386(6) . ?
C36 H36 0.9300 . ?
C37 C38 1.429(5) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
O1S C1S 1.411(15) . ?
O1S H1S 0.8200 . ?
C1S H1S1 0.9600 . ?
C1S H1S2 0.9600 . ?
C1S H1S3 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 Zn1 O1 128.27(11) . . ?
O5 Zn1 N1 93.16(13) . . ?
O1 Zn1 N1 88.42(13) . . ?
O5 Zn1 N4 89.79(13) . . ?
O1 Zn1 N4 91.90(13) . . ?
N1 Zn1 N4 175.98(13) . . ?
O5 Zn1 O9 90.51(12) . . ?
O1 Zn1 O9 141.18(12) . . ?
N1 Zn1 O9 87.61(13) . . ?
N4 Zn1 O9 89.63(13) . . ?
O6 Zn2 O2 128.39(12) . . ?
O6 Zn2 N6 90.07(12) . . ?
O2 Zn2 N6 89.31(13) . . ?
O6 Zn2 N3 90.44(12) . . ?
O2 Zn2 N3 88.16(13) . . ?
N6 Zn2 N3 177.14(14) . . ?
O6 Zn2 O12 97.53(12) . . ?
O2 Zn2 O12 134.07(11) . . ?
N6 Zn2 O12 92.14(12) . . ?
N3 Zn2 O12 90.58(12) . . ?
C1 O1 Zn1 122.4(2) . . ?
C18 O2 Zn2 124.6(3) . . ?
C2 O3 C19 116.4(3) . . ?
C17 O4 C20 116.3(4) . . ?
C21 O5 Zn1 124.0(3) . . ?
C38 O6 Zn2 127.2(2) . . ?
C22 O7 C39 116.3(4) . . ?
C37 O8 C40 116.9(3) . . ?
N7 O9 Zn1 103.5(3) . . ?
N8 O12 Zn2 104.9(3) . . ?
C7 N1 C8 118.7(4) . . ?
C7 N1 Zn1 120.6(3) . . ?
C8 N1 Zn1 118.8(3) . . ?
C10 N2 C9 111.4(3) . . ?
C10 N2 H2A 109.3 . . ?
C9 N2 H2A 109.3 . . ?
C10 N2 H2B 109.3 . . ?
C9 N2 H2B 109.3 . . ?
H2A N2 H2B 108.0 . . ?
C12 N3 C11 117.9(4) . . ?
C12 N3 Zn2 122.9(3) . . ?
C11 N3 Zn2 118.5(3) . . ?
C27 N4 C28 118.9(4) . . ?
C27 N4 Zn1 121.8(3) . . ?
C28 N4 Zn1 118.7(3) . . ?
C29 N5 C30 112.0(3) . . ?
C29 N5 H5A 109.2 . . ?
C30 N5 H5A 109.2 . . ?
C29 N5 H5B 109.2 . . ?
C30 N5 H5B 109.2 . . ?
H5A N5 H5B 107.9 . . ?
C32 N6 C31 117.0(4) . . ?
C32 N6 Zn2 124.0(3) . . ?
C31 N6 Zn2 119.0(3) . . ?
O10 N7 O11 123.2(4) . . ?
O10 N7 O9 118.4(4) . . ?
O11 N7 O9 118.4(4) . . ?
O14 N8 O13 123.5(4) . . ?
O14 N8 O12 118.7(4) . . ?
O13 N8 O12 117.7(4) . . ?
O1 C1 C6 124.1(4) . . ?
O1 C1 C2 119.3(3) . . ?
C6 C1 C2 116.5(3) . . ?
C3 C2 O3 124.6(4) . . ?
C3 C2 C1 122.2(4) . . ?
O3 C2 C1 113.2(3) . . ?
C2 C3 C4 120.3(4) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C5 C4 C3 119.7(4) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C4 C5 C6 120.9(4) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C5 C6 C1 120.2(4) . . ?
C5 C6 C7 116.8(4) . . ?
C1 C6 C7 123.1(4) . . ?
N1 C7 C6 126.3(4) . . ?
N1 C7 H7 116.8 . . ?
C6 C7 H7 116.8 . . ?
N1 C8 C9 112.7(3) . . ?
N1 C8 H8A 109.1 . . ?
C9 C8 H8A 109.1 . . ?
N1 C8 H8B 109.1 . . ?
C9 C8 H8B 109.1 . . ?
H8A C8 H8B 107.8 . . ?
N2 C9 C8 112.5(3) . . ?
N2 C9 H9A 109.1 . . ?
C8 C9 H9A 109.1 . . ?
N2 C9 H9B 109.1 . . ?
C8 C9 H9B 109.1 . . ?
H9A C9 H9B 107.8 . . ?
N2 C10 C11 112.9(3) . . ?
N2 C10 H10A 109.0 . . ?
C11 C10 H10A 109.0 . . ?
N2 C10 H10B 109.0 . . ?
C11 C10 H10B 109.0 . . ?
H10A C10 H10B 107.8 . . ?
N3 C11 C10 112.4(3) . . ?
N3 C11 H11A 109.1 . . ?
C10 C11 H11A 109.1 . . ?
N3 C11 H11B 109.1 . . ?
C10 C11 H11B 109.1 . . ?
H11A C11 H11B 107.9 . . ?
N3 C12 C13 127.2(4) . . ?
N3 C12 H12 116.4 . . ?
C13 C12 H12 116.4 . . ?
C18 C13 C14 119.4(4) . . ?
C18 C13 C12 123.3(4) . . ?
C14 C13 C12 117.3(4) . . ?
C15 C14 C13 121.5(4) . . ?
C15 C14 H14 119.2 . . ?
C13 C14 H14 119.2 . . ?
C14 C15 C16 120.3(4) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C17 C16 C15 119.5(4) . . ?
C17 C16 H16 120.3 . . ?
C15 C16 H16 120.3 . . ?
C16 C17 O4 124.0(4) . . ?
C16 C17 C18 122.2(4) . . ?
O4 C17 C18 113.7(4) . . ?
O2 C18 C13 124.0(4) . . ?
O2 C18 C17 119.0(4) . . ?
C13 C18 C17 117.0(4) . . ?
O3 C19 H19A 109.5 . . ?
O3 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
O3 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O4 C20 H20A 109.5 . . ?
O4 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
O4 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O5 C21 C26 125.0(4) . . ?
O5 C21 C22 118.1(4) . . ?
C26 C21 C22 116.9(4) . . ?
O7 C22 C23 125.3(4) . . ?
O7 C22 C21 113.2(4) . . ?
C23 C22 C21 121.6(4) . . ?
C22 C23 C24 120.7(4) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 H23 119.7 . . ?
C25 C24 C23 119.8(4) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C24 C25 C26 121.1(5) . . ?
C24 C25 H25 119.5 . . ?
C26 C25 H25 119.5 . . ?
C25 C26 C21 120.0(4) . . ?
C25 C26 C27 117.2(4) . . ?
C21 C26 C27 122.8(4) . . ?
N4 C27 C26 127.5(4) . . ?
N4 C27 H27 116.3 . . ?
C26 C27 H27 116.3 . . ?
N4 C28 C29 111.5(3) . . ?
N4 C28 H28A 109.3 . . ?
C29 C28 H28A 109.3 . . ?
N4 C28 H28B 109.3 . . ?
C29 C28 H28B 109.3 . . ?
H28A C28 H28B 108.0 . . ?
N5 C29 C28 112.7(3) . . ?
N5 C29 H29A 109.1 . . ?
C28 C29 H29A 109.1 . . ?
N5 C29 H29B 109.1 . . ?
C28 C29 H29B 109.1 . . ?
H29A C29 H29B 107.8 . . ?
N5 C30 C31 112.3(3) . . ?
N5 C30 H30A 109.1 . . ?
C31 C30 H30A 109.1 . . ?
N5 C30 H30B 109.1 . . ?
C31 C30 H30B 109.1 . . ?
H30A C30 H30B 107.9 . . ?
N6 C31 C30 111.6(3) . . ?
N6 C31 H31A 109.3 . . ?
C30 C31 H31A 109.3 . . ?
N6 C31 H31B 109.3 . . ?
C30 C31 H31B 109.3 . . ?
H31A C31 H31B 108.0 . . ?
N6 C32 C33 127.0(4) . . ?
N6 C32 H32 116.5 . . ?
C33 C32 H32 116.5 . . ?
C38 C33 C34 120.2(4) . . ?
C38 C33 C32 124.2(4) . . ?
C34 C33 C32 115.5(4) . . ?
C35 C34 C33 121.1(4) . . ?
C35 C34 H34 119.5 . . ?
C33 C34 H34 119.5 . . ?
C34 C35 C36 120.2(4) . . ?
C34 C35 H35 119.9 . . ?
C36 C35 H35 119.9 . . ?
C37 C36 C35 120.0(4) . . ?
C37 C36 H36 120.0 . . ?
C35 C36 H36 120.0 . . ?
O8 C37 C36 124.5(4) . . ?
O8 C37 C38 113.7(3) . . ?
C36 C37 C38 121.8(4) . . ?
O6 C38 C33 124.8(4) . . ?
O6 C38 C37 118.5(4) . . ?
C33 C38 C37 116.7(4) . . ?
O7 C39 H39A 109.5 . . ?
O7 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
O7 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O8 C40 H40A 109.5 . . ?
O8 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
O8 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C1S O1S H1S 109.5 . . ?
O1S C1S H1S1 109.5 . . ?
O1S C1S H1S2 109.5 . . ?
H1S1 C1S H1S2 109.5 . . ?
O1S C1S H1S3 109.5 . . ?
H1S1 C1S H1S3 109.5 . . ?
H1S2 C1S H1S3 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N5 H5A O2 0.89 1.89 2.730(4) 156.9 .
N5 H5A O4 0.89 2.51 3.116(4) 125.7 .
N5 H5B O1 0.89 1.94 2.764(4) 153.9 .
N5 H5B O3 0.89 2.51 3.160(4) 130.7 .
N2 H2A O5 0.89 1.91 2.744(5) 156.3 .
N2 H2A O7 0.89 2.49 3.149(5) 130.8 .
N2 H2B O6 0.89 1.88 2.723(4) 157.5 .
N2 H2B O8 0.89 2.54 3.144(5) 125.9 .
O1S H1S O11 0.82 1.94 2.752(8) 169.8 .

_refine_diff_density_max         0.852
_refine_diff_density_min         -0.707
_refine_diff_density_rms         0.101

####################################################################### 
# 
# 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_Complex1b
_database_code_depnum_ccdc_archive 'CCDC 1541738'
_audit_update_record             
;
2017-06-19 deposited with the CCDC.
2017-06-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H48 Br2 N6 O8 Zn2'
_chemical_formula_weight         1031.42

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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           142
_space_group_name_H-M_alt        'I 41/a c d'
_space_group_name_Hall           '-I 4bd 2c'

_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'
'-y+1/4, x+3/4, z+1/4'
'y+1/4, -x+1/4, z+3/4'
'-x+1/2, y, -z'
'x, -y, -z+1/2'
'y+1/4, x+3/4, -z+3/4'
'-y+1/4, -x+1/4, -z+1/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+3/4, x+5/4, z+3/4'
'y+3/4, -x+3/4, z+5/4'
'-x+1, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1'
'y+3/4, x+5/4, -z+5/4'
'-y+3/4, -x+3/4, -z+3/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-1/4, -x-3/4, -z-1/4'
'-y-1/4, x-1/4, -z-3/4'
'x-1/2, -y, z'
'-x, y, z-1/2'
'-y-1/4, -x-3/4, z-3/4'
'y-1/4, x-1/4, z-1/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y+1/4, -x-1/4, -z+1/4'
'-y+1/4, x+1/4, -z-1/4'
'x, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z'
'-y+1/4, -x-1/4, z-1/4'
'y+1/4, x+1/4, z+1/4'

_cell_length_a                   17.3167(7)
_cell_length_b                   17.3167(7)
_cell_length_c                   27.7850(18)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8331.8(9)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    8220
_cell_measurement_theta_min      3.76
_cell_measurement_theta_max      30.00

_exptl_crystal_description       block
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.644
_exptl_crystal_F_000             4192
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.17
_exptl_absorpt_coefficient_mu    3.129
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'ABSPACK, Oxford Diffraction Ltd'
_exptl_absorpt_correction_T_min  0.813
_exptl_absorpt_correction_T_max  1.000
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford Diffaction X-Calibor System'
_diffrn_measurement_method       '321 frames, counting time 10 s.'
_diffrn_standards_interval_count n/a
_diffrn_standards_interval_time  n/a
_diffrn_standards_decay_%        n/a
_diffrn_reflns_number            8220
_diffrn_reflns_av_unetI/netI     0.0700
_diffrn_reflns_av_R_equivalents  0.0638
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.761
_diffrn_reflns_theta_max         29.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measured_fraction_theta_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_point_group_measured_fraction_full 0.983
_reflns_number_total             2900
_reflns_number_gt                1909
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Crysalis, Oxford Diffraction'
_computing_data_reduction        'Crysalis, Oxford Diffraction'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_computing_molecular_graphics    PLATON(Spek,2004)
_computing_cell_refinement       'Crysalis, Oxford Diffraction'
_computing_publication_material  'SHELXL, PLATON, WINGX (Ferrugia, 2012)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_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)+(0.0328P)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         2900
_refine_ls_number_parameters     134
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1138
_refine_ls_R_factor_gt           0.0665
_refine_ls_wR_factor_ref         0.1079
_refine_ls_wR_factor_gt          0.0973
_refine_ls_goodness_of_fit_ref   1.139
_refine_ls_restrained_S_all      1.139
_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 0.40780(2) 0.34220(2) 0.375000 0.02286(16) Uani 1 2 d S T P . .
Br2 Br 0.30737(2) 0.44263(2) 0.375000 0.0475(2) Uani 1 2 d S T P . .
O1 O 0.48934(14) 0.35460(15) 0.42500(8) 0.0246(6) Uani 1 1 d . . . . .
C1 C 0.4804(2) 0.3536(2) 0.47186(13) 0.0222(8) Uani 1 1 d . . . . .
C2 C 0.5340(2) 0.3952(2) 0.50088(13) 0.0266(9) Uani 1 1 d . . . . .
C3 C 0.5278(3) 0.3968(3) 0.55025(14) 0.0390(11) Uani 1 1 d . . . . .
H3 H 0.563813 0.423859 0.568473 0.047 Uiso 1 1 calc R U . . .
C4 C 0.4677(3) 0.3579(3) 0.57284(15) 0.0516(14) Uani 1 1 d . . . . .
H4 H 0.463273 0.359229 0.606187 0.062 Uiso 1 1 calc R U . . .
C5 C 0.4153(3) 0.3178(3) 0.54618(15) 0.0480(13) Uani 1 1 d . . . . .
H5 H 0.375545 0.291769 0.561736 0.058 Uiso 1 1 calc R U . . .
C6 C 0.4200(2) 0.3147(2) 0.49521(13) 0.0283(9) Uani 1 1 d . . . . .
C7 C 0.3604(2) 0.2725(2) 0.47017(14) 0.0298(9) Uani 1 1 d . . . . .
H7 H 0.325141 0.245977 0.489253 0.036 Uiso 1 1 calc R U . . .
N1 N 0.35078(17) 0.26745(18) 0.42473(10) 0.0242(7) Uani 1 1 d . . . . .
C8 C 0.2839(2) 0.2239(2) 0.40662(14) 0.0294(9) Uani 1 1 d . . . . .
H8A H 0.265775 0.247904 0.377168 0.035 Uiso 1 1 calc R U . . .
H8B H 0.242496 0.227026 0.430075 0.035 Uiso 1 1 calc R U . . .
C9 C 0.3014(2) 0.1394(2) 0.39666(14) 0.0307(9) Uani 1 1 d . . . . .
H9A H 0.298562 0.110598 0.426558 0.037 Uiso 1 1 calc R U . . .
H9B H 0.262495 0.118784 0.375031 0.037 Uiso 1 1 calc R U . . .
N2 N 0.37855(16) 0.12855(16) 0.375000 0.0228(9) Uani 1 2 d S T P . .
H2A H 0.385668 0.164286 0.352412 0.027 Uiso 0.5 1 calc R U P . .
H2B H 0.414284 0.135664 0.397590 0.027 Uiso 0.5 1 calc R U P . .
O2 O 0.58983(16) 0.43277(16) 0.47493(9) 0.0347(7) Uani 1 1 d . . . . .
C10 C 0.6421(3) 0.4809(3) 0.50121(16) 0.0445(12) Uani 1 1 d . . . . .
H10A H 0.613381 0.518732 0.519040 0.067 Uiso 1 1 calc R U . . .
H10B H 0.676259 0.506515 0.479169 0.067 Uiso 1 1 calc R U . . .
H10C H 0.671703 0.449792 0.523050 0.067 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 1.992(2) 16 ?
Zn1 O1 1.992(2) . ?
Zn1 N1 2.135(3) . ?
Zn1 N1 2.136(3) 16 ?
Zn1 Br2 2.4595(8) . ?
O1 C1 1.312(4) . ?
C1 C6 1.403(5) . ?
C1 C2 1.425(5) . ?
C2 O2 1.370(4) . ?
C2 C3 1.376(5) . ?
C3 C4 1.390(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.361(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.419(6) . ?
C5 H5 0.9300 . ?
C6 C7 1.444(5) . ?
C7 N1 1.276(4) . ?
C7 H7 0.9300 . ?
N1 C8 1.471(4) . ?
C8 C9 1.520(5) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 N2 1.478(4) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
N2 H2A 0.8900 . ?
N2 H2B 0.8900 . ?
O2 C10 1.431(5) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 O1 129.72(15) 16 . ?
O1 Zn1 N1 88.38(10) 16 . ?
O1 Zn1 N1 86.67(11) . . ?
O1 Zn1 N1 86.67(11) 16 16 ?
O1 Zn1 N1 88.38(10) . 16 ?
N1 Zn1 N1 168.34(16) . 16 ?
O1 Zn1 Br2 115.14(7) 16 . ?
O1 Zn1 Br2 115.14(7) . . ?
N1 Zn1 Br2 95.83(8) . . ?
N1 Zn1 Br2 95.83(8) 16 . ?
C1 O1 Zn1 127.4(2) . . ?
O1 C1 C6 123.6(3) . . ?
O1 C1 C2 118.6(3) . . ?
C6 C1 C2 117.8(3) . . ?
O2 C2 C3 124.8(4) . . ?
O2 C2 C1 113.7(3) . . ?
C3 C2 C1 121.5(4) . . ?
C2 C3 C4 119.9(4) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C5 C4 C3 120.0(4) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C6 121.6(4) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C1 C6 C5 119.1(4) . . ?
C1 C6 C7 123.6(3) . . ?
C5 C6 C7 117.3(4) . . ?
N1 C7 C6 127.2(4) . . ?
N1 C7 H7 116.4 . . ?
C6 C7 H7 116.4 . . ?
C7 N1 C8 118.4(3) . . ?
C7 N1 Zn1 122.6(3) . . ?
C8 N1 Zn1 117.0(2) . . ?
N1 C8 C9 113.5(3) . . ?
N1 C8 H8A 108.9 . . ?
C9 C8 H8A 108.9 . . ?
N1 C8 H8B 108.9 . . ?
C9 C8 H8B 108.9 . . ?
H8A C8 H8B 107.7 . . ?
N2 C9 C8 112.1(3) . . ?
N2 C9 H9A 109.2 . . ?
C8 C9 H9A 109.2 . . ?
N2 C9 H9B 109.2 . . ?
C8 C9 H9B 109.2 . . ?
H9A C9 H9B 107.9 . . ?
C9 N2 C9 113.3(4) 7_545 . ?
C9 N2 H2A 108.9 7_545 . ?
C9 N2 H2A 108.9 . . ?
C9 N2 H2B 108.9 7_545 . ?
C9 N2 H2B 108.9 . . ?
H2A N2 H2B 107.7 . . ?
C2 O2 C10 117.0(3) . . ?
O2 C10 H10A 109.5 . . ?
O2 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
O2 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2A O1 0.89 1.84 2.692(4) 159.1 16
N2 H2B O1 0.89 1.84 2.692(4) 159.1 10_554

_refine_diff_density_max         0.444
_refine_diff_density_min         -0.673
_refine_diff_density_rms         0.098

