# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2014

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#                                CCDC 
# 
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#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
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#  fide research purposes only. It may contain copyright material
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data_rsfms1069b

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C25 H18 N4 O5 Zn, 4(C3 H7 N O)'
_chemical_formula_sum            'C37 H46 N8 O9 Zn'
_chemical_formula_weight         812.19

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

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

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

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

_cell_length_a                   16.381(3)
_cell_length_b                   14.170(3)
_cell_length_c                   19.415(4)
_cell_angle_alpha                90
_cell_angle_beta                 104.25(3)
_cell_angle_gamma                90
_cell_volume                     4367.9(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9904
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      23.0

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    none
_exptl_crystal_density_diffrn    1.235
_exptl_crystal_F_000             1704
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.619
_shelx_estimated_absorpt_T_min   0.941
_shelx_estimated_absorpt_T_max   0.976
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.465
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_process_details   TWINABS
_exptl_absorpt_special_details   none
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker Apex II Quazar CCD'
_diffrn_measurement_method       'ω & π scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            70868
_diffrn_reflns_av_unetI/netI     0.0779
_diffrn_reflns_av_R_equivalents  0.0960
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.926
_diffrn_reflns_theta_max         25.764
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8546
_reflns_number_gt                6111
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 The obtained crystals for this compound presented very poor
 diffraction quality and were twined. TWINABS was applied to
 the process of the data. 

 Structure factors included contributions from the .fab file.
 
 _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       Apex2
_computing_cell_refinement       Apex2
_computing_data_reduction        Apex2
_computing_structure_solution    'SHELXS-2008 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    Diamond3
_computing_publication_material  WinGX

_refine_special_details          
;
 The solvent employed was always pure DMF, and therefore 
 disordered solvent molecules were modelled as such. Firstly the 
 sensible solvent DMF molecules was modeled. Then, SQUEEZE was 
 applied to remove the remaining random electron density peaks.
 Structure refinement as a 2-component twin against the new
 HKL data improved about 2% of the R1 value.
 
 Small solvent accessible voids was calculated after SQUEEZE was 
 applied. Results are: Total Potential Solvent Accessible Void Vol
 665.2 A^3; Electron Count/Cell = 99. Reported formula was figured 
 by considering the SQUEEZE results. Therefore there is 
 considerable big molecular weight difference between calculated 
 and reported formula.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1650P)²+11.2315P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8546
_refine_ls_number_parameters     402
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.1336
_refine_ls_R_factor_gt           0.0905
_refine_ls_wR_factor_ref         0.2956
_refine_ls_wR_factor_gt          0.2450
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_restrained_S_all      1.088
_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 0.76895(6) 0.56837(6) 0.67839(4) 0.0362(3) Uani 1 1 d . . . . .
O1 O 0.7004(4) 0.6385(4) 0.7271(3) 0.0451(13) Uani 1 1 d . . . . .
O2 O 0.8126(5) 0.6986(6) 0.8053(4) 0.070(2) Uani 1 1 d . . . . .
O3 O 0.7751(6) 0.6905(6) 0.5823(5) 0.083(3) Uani 1 1 d . . . . .
O4 O 0.8633(5) 0.5780(6) 0.6340(4) 0.079(2) Uani 1 1 d . . . . .
O5 O 1.0280(4) 0.2245(5) 0.9029(3) 0.0569(18) Uani 1 1 d . . . . .
O6 O 0.9322(8) 0.9053(8) 0.7035(6) 0.080(3) Uiso 0.7 1 d D . P . .
O7 O 0.7652(16) 0.3759(17) 0.2273(12) 0.137(9) Uiso 0.5 1 d D . P . .
O8 O 0.2354(9) 0.4538(10) 0.5809(7) 0.044(3) Uiso 0.4 1 d D . P . .
O9 O 1.140(3) 0.438(3) 0.901(2) 0.084(12) Uiso 0.2 1 d D . P . .
N1 N 0.8178(5) 0.4679(5) 0.7549(3) 0.0441(16) Uani 1 1 d . . . . .
N2 N 0.6717(4) 0.5013(5) 0.6102(3) 0.0438(17) Uani 1 1 d . . . . .
N3 N 0.8935(5) 0.2618(5) 0.9101(3) 0.0439(17) Uani 1 1 d . . . . .
H3 H 0.8550 0.2470 0.9328 0.053 Uiso 1 1 calc R U . . .
N4 N 0.4754(5) 0.3371(5) 0.4925(3) 0.0481(18) Uani 1 1 d . . . . .
H4 H 0.4303 0.3367 0.5095 0.058 Uiso 1 1 calc R U . . .
N5 N 1.0013(6) 0.7679(7) 0.7332(6) 0.050(3) Uani 0.7 1 d D . P . .
N6 N 0.6654(10) 0.3931(11) 0.2866(8) 0.058(4) Uiso 0.5 1 d D . P . .
N7 N 0.1675(10) 0.4230(11) 0.6665(8) 0.041(4) Uiso 0.4 1 d D . P . .
N8 N 1.065(3) 0.449(3) 0.987(2) 0.071(12) Uiso 0.2 1 d D . P . .
C1 C 0.7378(6) 0.6817(6) 0.7857(4) 0.044(2) Uani 1 1 d . . . . .
C2 C 0.6786(6) 0.7113(6) 0.8307(4) 0.044(2) Uani 1 1 d . . . . .
C3 C 0.7063(7) 0.7698(7) 0.8877(5) 0.060(3) Uani 1 1 d . . . . .
H3A H 0.7620 0.7942 0.8980 0.073 Uiso 1 1 calc R U . . .
C4 C 0.6526(7) 0.7937(8) 0.9305(5) 0.063(3) Uani 1 1 d . . . . .
H4A H 0.6721 0.8348 0.9697 0.076 Uiso 1 1 calc R U . . .
C5 C 0.5721(7) 0.7589(7) 0.9172(5) 0.053(2) Uani 1 1 d . . . . .
C6 C 0.5448(7) 0.7058(9) 0.8575(6) 0.071(3) Uani 1 1 d . . . . .
H6 H 0.4878 0.6854 0.8449 0.086 Uiso 1 1 calc R U . . .
C7 C 0.5975(7) 0.6806(9) 0.8144(5) 0.073(3) Uani 1 1 d . . . . .
H7 H 0.5769 0.6421 0.7738 0.088 Uiso 1 1 calc R U . . .
C8 C 0.5143(6) 0.7835(7) 0.9623(5) 0.052(2) Uani 1 1 d . . . . .
C9 C 0.5255(9) 0.8659(10) 1.0011(8) 0.100(5) Uani 1 1 d . . . . .
H9 H 0.5708 0.9075 1.0005 0.120 Uiso 1 1 calc R U . . .
C10 C 0.4493(9) 0.7275(7) 0.9649(7) 0.088(5) Uani 1 1 d . . . . .
H10 H 0.4409 0.6711 0.9376 0.106 Uiso 1 1 calc R U . . .
C11 C 0.4668(8) 0.8859(12) 1.0419(8) 0.105(5) Uani 1 1 d . . . . .
H11 H 0.4724 0.9438 1.0672 0.127 Uiso 1 1 calc R U . . .
C12 C 0.4048(7) 0.8290(7) 1.0468(5) 0.058(3) Uani 1 1 d . . . . .
C13 C 0.3932(9) 0.7494(8) 1.0068(7) 0.085(4) Uani 1 1 d . . . . .
H13 H 0.3473 0.7086 1.0072 0.101 Uiso 1 1 calc R U . . .
C14 C 0.8431(7) 0.6464(8) 0.5900(5) 0.060(3) Uani 1 1 d . . . . .
C15 C 0.8927(6) 0.4303(6) 0.7654(4) 0.0410(19) Uani 1 1 d . . . . .
H15 H 0.9278 0.4509 0.7361 0.049 Uiso 1 1 calc R U . . .
C16 C 0.9248(6) 0.3622(6) 0.8165(4) 0.046(2) Uani 1 1 d . . . . .
H16 H 0.9811 0.3402 0.8236 0.056 Uiso 1 1 calc R U . . .
C17 C 0.8726(5) 0.3277(6) 0.8564(4) 0.0418(19) Uani 1 1 d . . . . .
C18 C 0.7916(6) 0.3662(7) 0.8448(5) 0.055(2) Uani 1 1 d . . . . .
H18 H 0.7539 0.3454 0.8718 0.066 Uiso 1 1 calc R U . . .
C19 C 0.7677(6) 0.4344(6) 0.7937(5) 0.049(2) Uani 1 1 d . . . . .
H19 H 0.7123 0.4592 0.7856 0.059 Uiso 1 1 calc R U . . .
C20 C 0.9712(6) 0.2170(6) 0.9309(4) 0.0431(19) Uani 1 1 d . . . . .
C21 C 0.6034(6) 0.4783(7) 0.6331(4) 0.046(2) Uani 1 1 d . . . . .
H21 H 0.6004 0.4999 0.6788 0.055 Uiso 1 1 calc R U . . .
C22 C 0.5375(6) 0.4253(6) 0.5946(4) 0.045(2) Uani 1 1 d . . . . .
H22 H 0.4898 0.4130 0.6129 0.054 Uiso 1 1 calc R U . . .
C23 C 0.5411(5) 0.3896(6) 0.5285(4) 0.0384(18) Uani 1 1 d . . . . .
C24 C 0.6112(5) 0.4163(6) 0.5038(4) 0.0409(19) Uani 1 1 d . . . . .
H24 H 0.6150 0.3977 0.4577 0.049 Uiso 1 1 calc R U . . .
C25 C 0.6738(5) 0.4687(6) 0.5454(4) 0.0381(17) Uani 1 1 d . . . . .
H25 H 0.7216 0.4832 0.5278 0.046 Uiso 1 1 calc R U . . .
C26 C 0.9361(8) 0.8281(8) 0.7279(7) 0.051(3) Uiso 0.7 1 d D . P . .
H26 H 0.8897 0.8071 0.7451 0.061 Uiso 0.7 1 calc R U P . .
C27 C 1.0030(10) 0.6812(10) 0.7734(8) 0.067(4) Uiso 0.7 1 d D . P . .
H27A H 1.0538 0.6452 0.7723 0.100 Uiso 0.7 1 calc R U P . .
H27B H 1.0034 0.6965 0.8227 0.100 Uiso 0.7 1 calc R U P . .
H27C H 0.9530 0.6435 0.7522 0.100 Uiso 0.7 1 calc R U P . .
C28 C 1.0675(13) 0.7922(15) 0.6961(11) 0.100(6) Uiso 0.7 1 d D . P . .
H28A H 1.1105 0.7425 0.7046 0.150 Uiso 0.7 1 calc R U P . .
H28B H 1.0422 0.7977 0.6450 0.150 Uiso 0.7 1 calc R U P . .
H28C H 1.0936 0.8524 0.7143 0.150 Uiso 0.7 1 calc R U P . .
C29 C 0.7001(15) 0.4177(18) 0.2303(12) 0.083(7) Uiso 0.5 1 d D . P . .
H29 H 0.6750 0.4640 0.1963 0.099 Uiso 0.5 1 calc R U P . .
C30 C 0.7031(14) 0.3227(15) 0.3415(10) 0.071(6) Uiso 0.5 1 d D . P . .
H30A H 0.6680 0.3169 0.3755 0.106 Uiso 0.5 1 calc R U P . .
H30B H 0.7063 0.2615 0.3189 0.106 Uiso 0.5 1 calc R U P . .
H30C H 0.7598 0.3432 0.3664 0.106 Uiso 0.5 1 calc R U P . .
C31 C 0.5934(11) 0.4439(13) 0.2958(10) 0.054(5) Uiso 0.5 1 d D . P . .
H31A H 0.5762 0.4190 0.3371 0.081 Uiso 0.5 1 calc R U P . .
H31B H 0.6077 0.5109 0.3033 0.081 Uiso 0.5 1 calc R U P . .
H31C H 0.5471 0.4367 0.2533 0.081 Uiso 0.5 1 calc R U P . .
C32 C 0.1800(15) 0.4687(19) 0.6089(12) 0.067(7) Uiso 0.4 1 d D . P . .
H32 H 0.1411 0.5170 0.5891 0.081 Uiso 0.4 1 calc R U P . .
C33 C 0.0948(15) 0.4375(19) 0.6975(16) 0.077(8) Uiso 0.4 1 d D . P . .
H33A H 0.1001 0.3963 0.7388 0.115 Uiso 0.4 1 calc R U P . .
H33B H 0.0932 0.5035 0.7122 0.115 Uiso 0.4 1 calc R U P . .
H33C H 0.0427 0.4224 0.6619 0.115 Uiso 0.4 1 calc R U P . .
C34 C 0.2121(18) 0.3323(17) 0.6881(16) 0.081(8) Uiso 0.4 1 d D . P . .
H34A H 0.1968 0.3078 0.7304 0.122 Uiso 0.4 1 calc R U P . .
H34B H 0.1958 0.2865 0.6492 0.122 Uiso 0.4 1 calc R U P . .
H34C H 0.2731 0.3427 0.6987 0.122 Uiso 0.4 1 calc R U P . .
C35 C 1.122(4) 0.404(4) 0.955(3) 0.091(19) Uiso 0.2 1 d D . P . .
C36 C 1.035(3) 0.415(4) 1.048(2) 0.060(13) Uiso 0.2 1 d D . P . .
C37 C 0.997(4) 0.524(5) 0.971(4) 0.11(2) Uiso 0.2 1 d D . 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 O1 1.915(5) . ?
Zn1 O4 1.951(7) . ?
Zn1 N2 2.039(7) . ?
Zn1 N1 2.072(7) . ?
Zn1 C14 2.582(9) . ?
O1 C1 1.304(10) . ?
O2 C1 1.213(11) . ?
O3 C14 1.254(14) . ?
O4 C14 1.280(13) . ?
O5 C20 1.191(10) . ?
O6 C26 1.187(13) . ?
O7 C29 1.235(18) . ?
O8 C32 1.186(17) . ?
O9 C35 1.24(2) . ?
N1 C15 1.307(11) . ?
N1 C19 1.331(10) . ?
N2 C21 1.342(11) . ?
N2 C25 1.349(9) . ?
N3 C17 1.378(10) . ?
N3 C20 1.389(11) . ?
N4 C23 1.353(10) . ?
N4 C20 1.409(10) 4_565 ?
N5 C26 1.351(13) . ?
N5 C27 1.451(14) . ?
N5 C28 1.482(16) . ?
N6 C29 1.393(17) . ?
N6 C31 1.431(16) . ?
N6 C30 1.478(16) . ?
N7 C32 1.351(17) . ?
N7 C33 1.475(17) . ?
N7 C34 1.487(17) . ?
N8 C35 1.40(2) . ?
N8 C36 1.49(2) . ?
N8 C37 1.50(2) . ?
N8 C37 1.51(8) 3_767 ?
C1 C2 1.515(11) . ?
C2 C7 1.360(14) . ?
C2 C3 1.368(12) . ?
C3 C4 1.393(12) . ?
C4 C5 1.371(14) . ?
C5 C6 1.362(13) . ?
C5 C8 1.481(11) . ?
C6 C7 1.389(13) . ?
C8 C10 1.338(15) . ?
C8 C9 1.377(15) . ?
C9 C11 1.418(15) . ?
C10 C13 1.404(13) . ?
C11 C12 1.317(18) . ?
C12 C13 1.356(15) . ?
C12 C14 1.506(12) 4_576 ?
C14 C12 1.506(12) 4_675 ?
C15 C16 1.390(11) . ?
C16 C17 1.379(12) . ?
C17 C18 1.401(13) . ?
C18 C19 1.372(12) . ?
C20 N4 1.409(10) 4_666 ?
C21 C22 1.375(12) . ?
C22 C23 1.395(10) . ?
C23 C24 1.401(11) . ?
C24 C25 1.359(12) . ?
C36 C37 1.03(7) 3_767 ?
C37 C36 1.03(7) 3_767 ?
C37 C37 1.31(14) 3_767 ?
C37 N8 1.51(8) 3_767 ?

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 O4 143.8(3) . . ?
O1 Zn1 N2 95.9(3) . . ?
O4 Zn1 N2 108.9(3) . . ?
O1 Zn1 N1 99.9(3) . . ?
O4 Zn1 N1 99.0(3) . . ?
N2 Zn1 N1 104.3(3) . . ?
O1 Zn1 C14 122.3(3) . . ?
O4 Zn1 C14 28.7(4) . . ?
N2 Zn1 C14 100.9(3) . . ?
N1 Zn1 C14 127.5(3) . . ?
C1 O1 Zn1 117.8(6) . . ?
C14 O4 Zn1 104.2(7) . . ?
C15 N1 C19 116.9(7) . . ?
C15 N1 Zn1 125.1(5) . . ?
C19 N1 Zn1 117.9(6) . . ?
C21 N2 C25 116.2(7) . . ?
C21 N2 Zn1 118.7(5) . . ?
C25 N2 Zn1 124.7(6) . . ?
C17 N3 C20 124.7(7) . . ?
C23 N4 C20 127.1(7) . 4_565 ?
C26 N5 C27 119.0(11) . . ?
C26 N5 C28 118.4(13) . . ?
C27 N5 C28 122.5(13) . . ?
C29 N6 C31 118.6(16) . . ?
C29 N6 C30 123.8(17) . . ?
C31 N6 C30 117.4(15) . . ?
C32 N7 C33 125.0(18) . . ?
C32 N7 C34 118.9(18) . . ?
C33 N7 C34 113.3(15) . . ?
C35 N8 C36 127(4) . . ?
C35 N8 C37 140(5) . . ?
C36 N8 C37 91(4) . . ?
C35 N8 C37 167(5) . 3_767 ?
C36 N8 C37 40(3) . 3_767 ?
C37 N8 C37 51(5) . 3_767 ?
O2 C1 O1 126.0(7) . . ?
O2 C1 C2 120.3(8) . . ?
O1 C1 C2 113.7(8) . . ?
C7 C2 C3 119.4(8) . . ?
C7 C2 C1 120.4(8) . . ?
C3 C2 C1 120.2(9) . . ?
C2 C3 C4 119.9(10) . . ?
C5 C4 C3 121.3(9) . . ?
C6 C5 C4 117.3(8) . . ?
C6 C5 C8 120.5(9) . . ?
C4 C5 C8 122.0(8) . . ?
C5 C6 C7 122.1(10) . . ?
C2 C7 C6 119.7(9) . . ?
C10 C8 C9 118.8(9) . . ?
C10 C8 C5 120.9(9) . . ?
C9 C8 C5 120.2(9) . . ?
C8 C9 C11 117.2(12) . . ?
C8 C10 C13 122.1(10) . . ?
C12 C11 C9 124.0(12) . . ?
C11 C12 C13 118.0(9) . . ?
C11 C12 C14 122.2(10) . 4_576 ?
C13 C12 C14 119.5(10) . 4_576 ?
C12 C13 C10 119.7(11) . . ?
O3 C14 O4 122.3(9) . . ?
O3 C14 C12 121.1(10) . 4_675 ?
O4 C14 C12 116.7(10) . 4_675 ?
O3 C14 Zn1 75.2(5) . . ?
O4 C14 Zn1 47.1(5) . . ?
C12 C14 Zn1 163.8(9) 4_675 . ?
N1 C15 C16 124.8(8) . . ?
C17 C16 C15 118.0(8) . . ?
N3 C17 C16 126.4(8) . . ?
N3 C17 C18 115.8(7) . . ?
C16 C17 C18 117.8(7) . . ?
C19 C18 C17 118.7(8) . . ?
N1 C19 C18 123.7(9) . . ?
O5 C20 N3 126.0(8) . . ?
O5 C20 N4 123.7(8) . 4_666 ?
N3 C20 N4 110.2(7) . 4_666 ?
N2 C21 C22 124.0(7) . . ?
C21 C22 C23 119.5(7) . . ?
N4 C23 C22 117.8(7) . . ?
N4 C23 C24 126.0(7) . . ?
C22 C23 C24 116.2(7) . . ?
C25 C24 C23 120.5(7) . . ?
N2 C25 C24 123.5(7) . . ?
O6 C26 N5 125.2(13) . . ?
O7 C29 N6 116(2) . . ?
O8 C32 N7 126(2) . . ?
O9 C35 N8 121(5) . . ?
C37 C36 N8 71(5) 3_767 . ?
C36 C37 C37 132(9) 3_767 3_767 ?
C36 C37 N8 161(8) 3_767 . ?
C37 C37 N8 65(4) 3_767 . ?
C36 C37 N8 68(4) 3_767 3_767 ?
C37 C37 N8 64(5) 3_767 3_767 ?
N8 C37 N8 129(5) . 3_767 ?

_refine_diff_density_max         1.18
_refine_diff_density_min         -1.08
_refine_diff_density_rms         0.15



_database_code_depnum_ccdc_archive 'CCDC 1011797'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
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#  data retrieval see:
#                         www.ccdc.cam.ac.uk
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#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_rsfrjm4014h

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H19 N5 O6 Zn, 4(C3 H7 N O)'
_chemical_formula_sum            'C38 H47 N9 O10 Zn'
_chemical_formula_weight         855.21

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

_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                   14.529(2)
_cell_length_b                   16.543(2)
_cell_length_c                   21.125(3)
_cell_angle_alpha                90
_cell_angle_beta                 104.305(9)
_cell_angle_gamma                90
_cell_volume                     4919.8(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    5165
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      21.8

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    none
_exptl_crystal_density_diffrn    1.155
_exptl_crystal_F_000             1792
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.555
_shelx_estimated_absorpt_T_min   0.941
_shelx_estimated_absorpt_T_max   0.973
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.626
_exptl_absorpt_correction_T_max  0.928
_exptl_absorpt_process_details   TWINABS
_exptl_absorpt_special_details   none
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker Apex II Quazar CCD'
_diffrn_measurement_method       'ω & π scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26904
_diffrn_reflns_av_unetI/netI     0.1326
_diffrn_reflns_av_R_equivalents  0.0876
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.971
_diffrn_reflns_theta_max         25.132
_diffrn_reflns_theta_full        25.132
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measured_fraction_theta_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_point_group_measured_fraction_full 0.981
_reflns_number_total             12472
_reflns_number_gt                7336
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Structure factors included contributions from the .fab file.
 
 _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       Apex2
_computing_cell_refinement       Apex2
_computing_data_reduction        Apex2
_computing_structure_solution    'SHELXS-2008 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    Diamond3
_computing_publication_material  WinGX

_refine_special_details          
;
 The obtained crystals for this compound presented very poor
 diffraction quality and were twined. TWINABS was applied to
 the process of the data. The solvent employed was always
 pure DMF, and therefore disordered solvent molecules were
 modelled as such. Firstly the sensible solvent DMF
 molecules was modeled. Then, SQUEEZE was applied to
 remove the remaining random electron density peaks.
 Structure refinement as a 2-component twin against the new
 HKL data improved about 5% of the R1 value.
 
 Large solvent area with disordered solvent DMF that can't be
 modeled had become voids after SQUEEZE was applied.
 Results are: Total Potential Solvent Accessible Void Vol
 2423.1 A^3; Electron Count/Cell = 440.
 
 Reported formula was figured by considering the above SQUEEZE
 results. Therefore there is big molecular weight difference
 between calculated and reported formula.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12472
_refine_ls_number_parameters     339
_refine_ls_number_restraints     11
_refine_ls_R_factor_all          0.1688
_refine_ls_R_factor_gt           0.1026
_refine_ls_wR_factor_ref         0.3282
_refine_ls_wR_factor_gt          0.2844
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_restrained_S_all      1.101
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.41470(7) 0.45544(5) 0.17261(4) 0.0405(3) Uani 1 1 d . . . . .
O1 O 0.3413(4) 0.3373(4) 0.0976(3) 0.0630(17) Uani 1 1 d . . . . .
O2 O 0.2765(4) 0.4376(3) 0.1411(3) 0.0551(15) Uani 1 1 d . . . . .
O3 O 0.5517(5) 0.4097(3) 0.1972(3) 0.0656(18) Uani 1 1 d . . . . .
O4 O 0.4557(5) 0.3591(4) 0.2540(3) 0.074(2) Uani 1 1 d . . . . .
O5 O 0.3635(5) 0.7426(4) -0.0893(3) 0.074(2) Uani 1 1 d . . . . .
O6 O -0.1800(5) 0.3505(5) -0.0336(4) 0.115(3) Uani 1 1 d D . . A 1
N1 N 0.4294(5) 0.5501(3) 0.2384(3) 0.0433(17) Uani 1 1 d . . . . .
N2 N 0.4401(5) 0.5203(4) 0.0948(3) 0.0398(16) Uani 1 1 d . . . . .
N3 N 0.4962(5) 0.7362(4) 0.3741(3) 0.0515(18) Uani 1 1 d . . . . .
H3 H 0.5539 0.7553 0.3783 0.062 Uiso 1 1 calc R U . . .
N4 N 0.5016(5) 0.6760(4) -0.0464(3) 0.0547(19) Uani 1 1 d . . . . .
H4 H 0.5611 0.6727 -0.0489 0.066 Uiso 1 1 calc R U . . .
N5 N -0.0777(13) 0.2758(9) -0.0748(7) 0.110(6) Uiso 0.74(3) 1 d D . P A 1
N5' N -0.1248(14) 0.2794(13) -0.1079(14) 0.041(10) Uiso 0.26(3) 1 d D . P A 2
C1 C 0.2702(6) 0.3754(5) 0.1016(4) 0.050(2) Uani 1 1 d . . . . .
C2 C 0.1757(3) 0.3550(4) 0.0634(3) 0.048(2) Uani 1 1 d G . . . .
C3 C 0.0981(4) 0.4058(3) 0.0589(3) 0.070(3) Uani 1 1 d G . . . .
H3A H 0.1047 0.4539 0.0842 0.084 Uiso 1 1 calc R U . . .
C4 C 0.0109(3) 0.3862(5) 0.0173(4) 0.100(4) Uani 1 1 d G . . . .
H4A H -0.0421 0.4209 0.0142 0.120 Uiso 1 1 calc R U . B 1
C5 C 0.0013(4) 0.3158(6) -0.0197(3) 0.103(4) Uani 1 1 d DG . . A 1
C6 C 0.0789(6) 0.2651(4) -0.0152(3) 0.114(4) Uani 1 1 d G . . . .
H6 H 0.0723 0.2170 -0.0405 0.137 Uiso 1 1 calc R U . A 1
C7 C 0.1661(5) 0.2846(4) 0.0264(3) 0.084(3) Uani 1 1 d G . . . .
H7 H 0.2191 0.2499 0.0295 0.100 Uiso 1 1 calc R U . . .
C8 C 0.5366(8) 0.3655(5) 0.2431(5) 0.063(3) Uani 1 1 d . . . . .
C9 C -0.3805(4) 0.1782(4) -0.2156(3) 0.060(3) Uani 1 1 d G . . . .
C10 C -0.2916(5) 0.1748(4) -0.2290(3) 0.090(4) Uani 1 1 d G . . . .
H10 H -0.2838 0.1469 -0.2667 0.109 Uiso 1 1 calc R U . . .
C11 C -0.2142(4) 0.2122(5) -0.1874(4) 0.123(5) Uani 1 1 d G . . . .
H11 H -0.1534 0.2099 -0.1966 0.148 Uiso 1 1 calc R U . C 1
C12 C -0.2256(5) 0.2529(4) -0.1323(4) 0.093(4) Uani 1 1 d DG . . A 1
C13 C -0.3145(6) 0.2563(4) -0.1188(3) 0.114(5) Uani 1 1 d G . . . .
H13 H -0.3223 0.2841 -0.0812 0.136 Uiso 1 1 calc R U . A 1
C14 C -0.3919(5) 0.2189(4) -0.1605(4) 0.101(4) Uani 1 1 d G . . . .
H14 H -0.4526 0.2212 -0.1513 0.121 Uiso 1 1 calc R U . . .
C15 C -0.1609(16) 0.2985(11) -0.0764(8) 0.121(8) Uiso 0.74(3) 1 d D . P A 1
C15' C -0.1060(12) 0.3228(13) -0.0470(12) 0.022(9) Uiso 0.26(3) 1 d D . P A 2
C21 C 0.5139(6) 0.5860(5) 0.2532(4) 0.055(2) Uani 1 1 d . . . . .
H21 H 0.5606 0.5680 0.2320 0.067 Uiso 1 1 calc R U . . .
C22 C 0.5370(6) 0.6474(5) 0.2974(4) 0.053(2) Uani 1 1 d . . . . .
H22 H 0.5979 0.6721 0.3063 0.064 Uiso 1 1 calc R U . . .
C23 C 0.4691(7) 0.6727(5) 0.3289(4) 0.049(2) Uani 1 1 d . . . . .
C24 C 0.3817(6) 0.6372(5) 0.3121(4) 0.055(2) Uani 1 1 d . . . . .
H24 H 0.3330 0.6542 0.3320 0.067 Uiso 1 1 calc R U . . .
C25 C 0.3649(7) 0.5780(5) 0.2671(4) 0.053(2) Uani 1 1 d . . . . .
H25 H 0.3032 0.5549 0.2554 0.063 Uiso 1 1 calc R U . . .
C26 C 0.3691(6) 0.5589(4) 0.0533(4) 0.043(2) Uani 1 1 d . . . . .
H26 H 0.3058 0.5500 0.0565 0.052 Uiso 1 1 calc R U . . .
C27 C 0.3848(6) 0.6117(5) 0.0058(4) 0.049(2) Uani 1 1 d . . . . .
H27 H 0.3325 0.6378 -0.0229 0.059 Uiso 1 1 calc R U . . .
C28 C 0.4758(6) 0.6263(4) 0.0000(4) 0.042(2) Uani 1 1 d . . . . .
C29 C 0.5502(6) 0.5866(5) 0.0440(4) 0.046(2) Uani 1 1 d . . . . .
H29 H 0.6143 0.5946 0.0423 0.055 Uiso 1 1 calc R U . . .
C30 C 0.5276(6) 0.5351(4) 0.0903(4) 0.042(2) Uani 1 1 d . . . . .
H30 H 0.5783 0.5091 0.1204 0.051 Uiso 1 1 calc R U . . .
C31 C 0.4451(7) 0.7287(5) -0.0882(4) 0.053(2) Uani 1 1 d . . . . .
N6 N 0.0923(15) 0.9960(11) 0.3392(9) 0.043(5) Uiso 0.3 1 d D . P . .
C41 C 0.044(3) 0.953(2) 0.2800(16) 0.109(14) Uiso 0.3 1 d D . P . .
C42 C 0.187(2) 0.980(2) 0.374(2) 0.122(15) Uiso 0.3 1 d D . P . .
C43 C 0.033(2) 1.0611(15) 0.3513(15) 0.071(9) Uiso 0.3 1 d D . P . .
O7 O 0.062(2) 0.884(2) 0.2712(16) 0.148(12) Uiso 0.3 1 d D . P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O2 1.976(6) . ?
Zn1 N1 2.069(6) . ?
Zn1 N2 2.071(6) . ?
Zn1 O3 2.072(6) . ?
Zn1 O4 2.312(6) . ?
Zn1 C8 2.503(9) . ?
O1 C1 1.232(10) . ?
O2 C1 1.314(10) . ?
O3 C8 1.275(11) . ?
O4 C8 1.257(11) . ?
O5 C31 1.202(10) . ?
O6 C15 1.327(16) . ?
N1 C25 1.319(10) . ?
N1 C21 1.330(10) . ?
N2 C30 1.322(9) . ?
N2 C26 1.339(9) . ?
N3 C31 1.346(10) 4_576 ?
N3 C23 1.410(10) . ?
N4 C31 1.363(10) . ?
N4 C28 1.400(9) . ?
N5 C15 1.26(3) . ?
N5 C5 1.565(15) . ?
N5' C15' 1.44(4) . ?
C1 C2 1.449(9) . ?
C2 C3 1.3900 . ?
C2 C7 1.3900 . ?
C3 C4 1.3900 . ?
C4 C5 1.3900 . ?
C5 C6 1.3900 . ?
C6 C7 1.3900 . ?
C8 C9 1.489(11) 4_666 ?
C9 C10 1.3900 . ?
C9 C14 1.3900 . ?
C9 C8 1.488(11) 4_465 ?
C10 C11 1.3900 . ?
C11 C12 1.3900 . ?
C12 C13 1.3900 . ?
C12 C15 1.516(16) . ?
C13 C14 1.3900 . ?
C21 C22 1.364(11) . ?
C22 C23 1.383(11) . ?
C23 C24 1.365(11) . ?
C24 C25 1.344(10) . ?
C26 C27 1.392(10) . ?
C27 C28 1.379(11) . ?
C28 C29 1.402(11) . ?
C29 C30 1.397(10) . ?
C31 N3 1.346(10) 4_575 ?
N6 C42 1.41(2) . ?
N6 C43 1.437(19) . ?
N6 C41 1.46(2) . ?
C41 O7 1.19(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Zn1 N1 105.5(3) . . ?
O2 Zn1 N2 100.1(2) . . ?
N1 Zn1 N2 97.6(2) . . ?
O2 Zn1 O3 149.7(2) . . ?
N1 Zn1 O3 100.0(3) . . ?
N2 Zn1 O3 92.3(3) . . ?
O2 Zn1 O4 101.6(2) . . ?
N1 Zn1 O4 93.3(2) . . ?
N2 Zn1 O4 152.1(3) . . ?
O3 Zn1 O4 60.4(2) . . ?
O2 Zn1 C8 128.5(3) . . ?
N1 Zn1 C8 96.3(3) . . ?
N2 Zn1 C8 122.8(3) . . ?
O3 Zn1 C8 30.5(3) . . ?
O4 Zn1 C8 29.9(3) . . ?
C1 O2 Zn1 103.7(5) . . ?
C8 O3 Zn1 93.8(6) . . ?
C8 O4 Zn1 83.5(6) . . ?
C25 N1 C21 117.0(7) . . ?
C25 N1 Zn1 127.4(6) . . ?
C21 N1 Zn1 115.6(6) . . ?
C30 N2 C26 117.6(7) . . ?
C30 N2 Zn1 121.1(5) . . ?
C26 N2 Zn1 120.5(5) . . ?
C31 N3 C23 128.3(7) 4_576 . ?
C31 N4 C28 127.4(8) . . ?
C15 N5 C5 114.7(13) . . ?
O1 C1 O2 121.1(8) . . ?
O1 C1 C2 122.5(8) . . ?
O2 C1 C2 116.4(8) . . ?
C3 C2 C7 120.0 . . ?
C3 C2 C1 122.5(6) . . ?
C7 C2 C1 117.3(6) . . ?
C2 C3 C4 120.0 . . ?
C5 C4 C3 120.0 . . ?
C4 C5 C6 120.0 . . ?
C4 C5 N5 136.5(9) . . ?
C6 C5 N5 103.2(9) . . ?
C5 C6 C7 120.0 . . ?
C6 C7 C2 120.0 . . ?
O4 C8 O3 122.1(9) . . ?
O4 C8 C9 120.6(9) . 4_666 ?
O3 C8 C9 117.3(10) . 4_666 ?
O4 C8 Zn1 66.6(5) . . ?
O3 C8 Zn1 55.7(5) . . ?
C9 C8 Zn1 171.3(7) 4_666 . ?
C10 C9 C14 120.0 . . ?
C10 C9 C8 121.2(7) . 4_465 ?
C14 C9 C8 118.7(7) . 4_465 ?
C11 C10 C9 120.0 . . ?
C12 C11 C10 120.0 . . ?
C11 C12 C13 120.0 . . ?
C11 C12 C15 135.5(10) . . ?
C13 C12 C15 104.5(10) . . ?
C14 C13 C12 120.0 . . ?
C13 C14 C9 120.0 . . ?
N5 C15 O6 122.5(16) . . ?
N5 C15 C12 106.3(14) . . ?
O6 C15 C12 131.2(18) . . ?
N1 C21 C22 123.4(8) . . ?
C21 C22 C23 118.0(8) . . ?
C24 C23 C22 118.3(8) . . ?
C24 C23 N3 125.7(8) . . ?
C22 C23 N3 116.0(8) . . ?
C25 C24 C23 119.4(8) . . ?
N1 C25 C24 123.7(8) . . ?
N2 C26 C27 122.3(8) . . ?
C28 C27 C26 120.3(8) . . ?
C27 C28 N4 126.4(7) . . ?
C27 C28 C29 117.3(7) . . ?
N4 C28 C29 116.3(8) . . ?
C30 C29 C28 118.3(8) . . ?
N2 C30 C29 124.1(8) . . ?
O5 C31 N3 126.3(8) . 4_575 ?
O5 C31 N4 124.6(8) . . ?
N3 C31 N4 109.1(8) 4_575 . ?
C42 N6 C43 126(2) . . ?
C42 N6 C41 124(3) . . ?
C43 N6 C41 110(2) . . ?
O7 C41 N6 122(4) . . ?

_refine_diff_density_max         1.06
_refine_diff_density_min         -0.61
_refine_diff_density_rms         0.12



_database_code_depnum_ccdc_archive 'CCDC 1011798'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_rsfabb154

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C39 H25 N3 O9 Zn2, 6(C3 H7 N O)'
_chemical_formula_sum            'C57 H67 N9 O15 Zn2'
_chemical_formula_weight         1248.93

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                   15.1431(6)
_cell_length_b                   15.2322(6)
_cell_length_c                   16.0597(4)
_cell_angle_alpha                98.484(2)
_cell_angle_beta                 102.682(2)
_cell_angle_gamma                104.206(3)
_cell_volume                     3423.1(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    23092
_cell_measurement_theta_min      2.81
_cell_measurement_theta_max      25.7

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    none
_exptl_crystal_density_diffrn    1.212
_exptl_crystal_F_000             1304
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.408
_exptl_crystal_size_mid          0.356
_exptl_crystal_size_min          0.142
_exptl_absorpt_coefficient_mu    0.764
_shelx_estimated_absorpt_T_min   0.746
_shelx_estimated_absorpt_T_max   0.899
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.447
_exptl_absorpt_correction_T_max  0.717
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Oxford Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω & π scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            54284
_diffrn_reflns_av_unetI/netI     0.0311
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.818
_diffrn_reflns_theta_max         25.772
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             13023
_reflns_number_gt                10902
_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.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_solution    'SHELXS-2008 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    Diamond3
_computing_publication_material  WinGX

_refine_special_details          
;
 The obtained crystals for this compound presented poor 
 diffraction quality, so determining the solvent content 
 presented some difficulties. The solvent employed was always 
 pure DMF, and therefore disordered solvent molecules were
 modelled as such. Firstly the sensible solvent DMF 
 molecules were modeled. Then, SQUEEZE was applied to  
 remove the remaining random electron density peaks. 
 Structure refinement against the new HKL data improved about 
 6% of the R1 value.

 Large solvent area with disordered solvent DMF that can't be
 modeled had become voids after SQUEEZE was applied. 
 Results are: Total Potential Solvent Accessible Void Vol 
 1202 A^3; Electron Count/Cell = 192. 
  
 Reported formula was figured by considering the above SQUEEZE 
 results. Therefore there is big molecular weight difference 
 between calculated and reported formula.  
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1083P)²+13.3192P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13023
_refine_ls_number_parameters     567
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0759
_refine_ls_R_factor_gt           0.0662
_refine_ls_wR_factor_ref         0.2157
_refine_ls_wR_factor_gt          0.2062
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.066
_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
C1 C 0.3761(3) 0.9810(3) 0.3121(3) 0.0253(9) Uani 1 1 d . . . . .
C2 C 0.3739(4) 1.0786(3) 0.3100(3) 0.0302(10) Uani 1 1 d . . . . .
C3 C 0.3760(4) 1.1386(3) 0.3841(3) 0.0323(10) Uani 1 1 d . . . . .
H3 H 0.3811 1.1186 0.4378 0.039 Uiso 1 1 calc R U . . .
C4 C 0.3707(4) 1.2280(3) 0.3812(3) 0.0378(12) Uani 1 1 d . . . . .
H4 H 0.3708 1.2678 0.4326 0.045 Uiso 1 1 calc R U . . .
C5 C 0.3654(5) 1.2603(3) 0.3036(3) 0.0433(13) Uani 1 1 d . . . . .
C6 C 0.3675(6) 1.2004(4) 0.2302(4) 0.062(2) Uani 1 1 d . . . . .
H6 H 0.3669 1.2214 0.1773 0.074 Uiso 1 1 calc R U . . .
C7 C 0.3704(5) 1.1104(4) 0.2331(4) 0.0532(17) Uani 1 1 d . . . . .
H7 H 0.3699 1.0702 0.1817 0.064 Uiso 1 1 calc R U . . .
C8 C 0.1834(3) 0.7885(3) 0.2757(3) 0.0309(10) Uani 1 1 d . . . . .
C9 C 0.0881(3) 0.7964(4) 0.2812(3) 0.0386(12) Uani 1 1 d . . . . .
C10 C 0.0207(4) 0.7973(7) 0.2085(4) 0.073(2) Uani 1 1 d . . . . .
H10 H 0.0334 0.7900 0.1529 0.087 Uiso 1 1 calc R U . . .
C11 C -0.0652(4) 0.8086(7) 0.2154(4) 0.081(3) Uani 1 1 d . . . . .
H11 H -0.1101 0.8097 0.1642 0.097 Uiso 1 1 calc R U . . .
C12 C -0.0880(4) 0.8184(5) 0.2941(3) 0.0477(15) Uani 1 1 d . . . . .
C13 C -0.0189(4) 0.8178(6) 0.3673(4) 0.067(2) Uani 1 1 d . . . . .
H13 H -0.0317 0.8249 0.4229 0.080 Uiso 1 1 calc R U . . .
C14 C 0.0663(4) 0.8072(6) 0.3614(4) 0.067(2) Uani 1 1 d . . . . .
H14 H 0.1117 0.8072 0.4127 0.080 Uiso 1 1 calc R U . . .
C15 C 0.3476(3) 1.6351(3) 0.2932(3) 0.0267(9) Uani 1 1 d . . . . .
C16 C 0.3499(4) 1.5371(3) 0.2956(3) 0.0348(11) Uani 1 1 d . . . . .
C17 C 0.3179(5) 1.4685(4) 0.2199(3) 0.0469(14) Uani 1 1 d . . . . .
H17 H 0.2928 1.4830 0.1657 0.056 Uiso 1 1 calc R U . . .
C18 C 0.3222(5) 1.3787(4) 0.2225(4) 0.0509(16) Uani 1 1 d . . . . .
H18 H 0.2993 1.3325 0.1701 0.061 Uiso 1 1 calc R U . . .
C19 C 0.3593(5) 1.3556(3) 0.3008(3) 0.0453(14) Uani 1 1 d . . . . .
C20 C 0.3971(5) 1.4266(4) 0.3767(4) 0.0532(16) Uani 1 1 d . . . . .
H20 H 0.4260 1.4132 0.4302 0.064 Uiso 1 1 calc R U . . .
C21 C 0.3923(5) 1.5161(4) 0.3739(4) 0.0474(14) Uani 1 1 d . . . . .
H21 H 0.4180 1.5634 0.4255 0.057 Uiso 1 1 calc R U . . .
C22 C 0.5394(3) 0.8318(3) 0.3184(3) 0.0266(9) Uani 1 1 d . . . . .
C23 C 0.6389(3) 0.8364(4) 0.3134(3) 0.0323(10) Uani 1 1 d . . . . .
C24 C 0.6570(4) 0.8185(5) 0.2340(3) 0.0472(15) Uani 1 1 d . . . . .
H24 H 0.6082 0.8093 0.1823 0.057 Uiso 1 1 calc R U . . .
C25 C 0.7456(4) 0.8137(5) 0.2277(4) 0.0554(17) Uani 1 1 d . . . . .
H25 H 0.7562 0.8005 0.1716 0.066 Uiso 1 1 calc R U . . .
C26 C -0.1817(3) 0.8277(5) 0.3011(3) 0.0445(14) Uani 1 1 d . . . . .
C27 C -0.2005(4) 0.8476(7) 0.3809(4) 0.086(3) Uani 1 1 d . . . . .
H27 H -0.1518 0.8570 0.4329 0.103 Uiso 1 1 calc R U . . .
C28 C 0.7118(4) 0.8542(7) 0.3871(4) 0.076(3) Uani 1 1 d . . . . .
H28 H 0.7019 0.8713 0.4429 0.092 Uiso 1 1 calc R U . . .
C29 C 0.3803(4) 0.7644(4) 0.5608(3) 0.0417(13) Uani 1 1 d . . . . .
H29 H 0.3777 0.7070 0.5264 0.050 Uiso 1 1 calc R U . . .
C30 C 0.3765(5) 0.7682(4) 0.6469(4) 0.0550(16) Uani 1 1 d . . . . .
H30 H 0.3691 0.7138 0.6701 0.066 Uiso 1 1 calc R U . . .
C31 C 0.3836(5) 0.8515(4) 0.6977(3) 0.0481(14) Uani 1 1 d . . . . .
C32 C 0.3924(4) 0.9283(4) 0.6604(3) 0.0390(12) Uani 1 1 d . . . . .
H32 H 0.3974 0.9870 0.6939 0.047 Uiso 1 1 calc R U . . .
C33 C 0.3937(3) 0.9189(3) 0.5745(3) 0.0300(10) Uani 1 1 d . . . . .
H33 H 0.3993 0.9721 0.5494 0.036 Uiso 1 1 calc R U . . .
C34 C 0.3895(6) 0.8693(5) 0.7951(4) 0.0636(18) Uani 1 1 d . . . . .
C35 C 0.4058(4) 0.8511(4) 0.0648(3) 0.0409(12) Uani 1 1 d . . . . .
H35 H 0.4505 0.8946 0.1134 0.049 Uiso 1 1 calc R U . . .
C36 C 0.4122(5) 0.8587(5) -0.0185(4) 0.0585(17) Uani 1 1 d . . . . .
H36 H 0.4599 0.9075 -0.0270 0.070 Uiso 1 1 calc R U . . .
C37 C 0.3475(5) 0.7935(5) -0.0901(4) 0.0610(18) Uani 1 1 d . . . . .
C38 C 0.2806(6) 0.7255(6) -0.0749(4) 0.082(3) Uani 1 1 d . . . . .
H38 H 0.2364 0.6795 -0.1220 0.098 Uiso 1 1 calc R U . . .
C39 C 0.2776(5) 0.7242(5) 0.0099(3) 0.0601(19) Uani 1 1 d . . . . .
H39 H 0.2289 0.6773 0.0196 0.072 Uiso 1 1 calc R U . . .
N1 N 0.3875(3) 0.8381(2) 0.5248(2) 0.0242(7) Uani 1 1 d . . . . .
N2 N 0.3493(5) 0.7944(4) 0.8230(3) 0.0723(19) Uani 1 1 d . . . . .
H2 H 0.3222 0.7421 0.7841 0.087 Uiso 1 1 calc R U . . .
N3 N 0.3385(3) 0.7844(3) 0.0789(2) 0.0294(8) Uani 1 1 d . . . . .
O1 O 0.3617(3) 0.9273(2) 0.2400(2) 0.0339(8) Uani 1 1 d . . . . .
O2 O 0.3904(2) 0.9598(2) 0.3858(2) 0.0284(7) Uani 1 1 d . . . . .
O3 O 0.2426(2) 0.7944(2) 0.3461(2) 0.0353(8) Uani 1 1 d . . . . .
O4 O 0.1975(2) 0.7766(3) 0.2010(2) 0.0373(8) Uani 1 1 d . . . . .
O5 O 0.3170(2) 0.6529(2) 0.2198(2) 0.0294(7) Uani 1 1 d . . . . .
O6 O 0.3776(2) 0.6917(2) 0.3657(2) 0.0292(7) Uani 1 1 d . . . . .
O7 O 0.5264(2) 0.8541(2) 0.3929(2) 0.0296(7) Uani 1 1 d . . . . .
O8 O 0.4767(2) 0.8052(2) 0.2475(2) 0.0305(7) Uani 1 1 d . . . . .
O9 O 0.4252(4) 0.9490(3) 0.8419(2) 0.0677(15) Uani 1 1 d . . . . .
Zn1 Zn 0.38853(3) 0.82902(3) 0.39747(3) 0.01664(14) Uani 1 1 d . . . . .
Zn2 Zn 0.33348(3) 0.78512(3) 0.20377(3) 0.01708(14) Uani 1 1 d . . . . .
O11 O 0.2341(6) 0.6196(6) 0.7313(5) 0.054(2) Uiso 0.5 1 d D . P . .
N4 N 0.1419(8) 0.4756(7) 0.6600(7) 0.061(3) Uiso 0.5 1 d D . P . .
C41 C 0.1840(11) 0.5656(9) 0.6651(9) 0.072(4) Uiso 0.5 1 d D . P . .
C42 C 0.0810(17) 0.4148(16) 0.5754(13) 0.125(8) Uiso 0.5 1 d D . P . .
C43 C 0.1540(11) 0.4341(11) 0.7343(9) 0.072(4) Uiso 0.5 1 d D . P . .
O12 O 0.1205(9) 0.2184(8) 0.4265(8) 0.086(3) Uiso 0.5 1 d D . P . .
N5 N 0.1081(8) 0.1133(7) 0.3050(7) 0.059(3) Uiso 0.5 1 d D . P . .
C44 C 0.1160(12) 0.1979(10) 0.3479(9) 0.076(4) Uiso 0.5 1 d D . P . .
C45 C 0.1055(16) 0.0673(15) 0.2189(12) 0.109(7) Uiso 0.5 1 d D . P . .
C46 C 0.1168(14) 0.0462(12) 0.3610(12) 0.089(5) Uiso 0.5 1 d D . P . .
O13 O 0.2912(12) 0.0498(13) 0.9830(12) 0.059(6) Uiso 0.243(13) 1 d D . P A 1
N6 N 0.1638(14) 0.0935(13) 0.9966(16) 0.145(8) Uiso 0.5 1 d D . P A 1
C47 C 0.2038(14) 0.0172(15) 0.9961(13) 0.025(5) Uiso 0.243(13) 1 d D . P A 1
C48 C 0.2181(18) 0.1919(15) 0.9979(17) 0.126(8) Uiso 0.5 1 d D . P A 1
C49 C 0.0650(18) 0.033(2) 0.983(2) 0.156(11) Uiso 0.5 1 d D . P A 1
O13' O 0.1783(12) -0.0334(13) 1.0060(12) 0.059(6) Uiso 0.257(13) 1 d D . P A 2
C47' C 0.2291(14) 0.0458(14) 1.0029(15) 0.037(6) Uiso 0.257(13) 1 d D . P A 2
O14 O 0.3284(11) 0.5515(11) 0.5624(11) 0.063(4) Uiso 0.3 1 d D . P . .
N7 N 0.3666(11) 0.4487(11) 0.6459(10) 0.049(4) Uiso 0.3 1 d D . P . .
C50 C 0.384(3) 0.536(2) 0.624(3) 0.160(18) Uiso 0.3 1 d D . P . .
C51 C 0.341(2) 0.3496(14) 0.6068(18) 0.081(7) Uiso 0.3 1 d D . P . .
C52 C 0.4166(18) 0.4219(18) 0.7291(15) 0.073(7) Uiso 0.3 1 d D . 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
C1 O1 1.256(5) . ?
C1 O2 1.261(5) . ?
C1 C2 1.500(6) . ?
C2 C3 1.378(6) . ?
C2 C7 1.387(7) . ?
C3 C4 1.391(6) . ?
C4 C5 1.398(7) . ?
C5 C6 1.391(7) . ?
C5 C19 1.483(7) . ?
C6 C7 1.390(7) . ?
C8 O3 1.254(6) . ?
C8 O4 1.260(6) . ?
C8 C9 1.498(6) . ?
C9 C10 1.376(8) . ?
C9 C14 1.396(8) . ?
C10 C11 1.378(8) . ?
C11 C12 1.379(8) . ?
C12 C13 1.395(8) . ?
C12 C26 1.486(7) . ?
C13 C14 1.361(8) . ?
C15 O6 1.259(5) 1_565 ?
C15 O5 1.262(5) 1_565 ?
C15 C16 1.508(6) . ?
C16 C17 1.386(7) . ?
C16 C21 1.400(7) . ?
C17 C18 1.391(7) . ?
C18 C19 1.391(7) . ?
C19 C20 1.409(8) . ?
C20 C21 1.389(7) . ?
C22 O8 1.249(5) . ?
C22 O7 1.266(5) . ?
C22 C23 1.512(6) . ?
C23 C24 1.365(7) . ?
C23 C28 1.371(7) . ?
C24 C25 1.386(7) . ?
C25 C26 1.374(7) 1_655 ?
C26 C25 1.374(7) 1_455 ?
C26 C27 1.380(8) . ?
C27 C28 1.381(8) 1_455 ?
C28 C27 1.381(8) 1_655 ?
C29 N1 1.327(6) . ?
C29 C30 1.390(7) . ?
C30 C31 1.370(8) . ?
C31 C32 1.382(8) . ?
C31 C34 1.526(8) . ?
C32 C33 1.370(6) . ?
C33 N1 1.336(6) . ?
C34 O9 1.249(8) . ?
C34 N2 1.344(8) . ?
C35 N3 1.335(6) . ?
C35 C36 1.382(7) . ?
C36 C37 1.400(9) . ?
C37 C38 1.351(9) . ?
C37 N2 1.403(7) 1_554 ?
C38 C39 1.376(8) . ?
C39 N3 1.325(7) . ?
N1 Zn1 2.033(3) . ?
N2 C37 1.403(7) 1_556 ?
N3 Zn2 2.021(4) . ?
O1 Zn2 2.068(3) . ?
O2 Zn1 2.022(3) . ?
O3 Zn1 2.084(3) . ?
O4 Zn2 2.021(3) . ?
O5 C15 1.262(5) 1_545 ?
O5 Zn2 2.030(3) . ?
O6 C15 1.259(5) 1_545 ?
O6 Zn1 2.034(3) . ?
O7 Zn1 2.048(3) . ?
O8 Zn2 2.058(3) . ?
Zn1 Zn2 2.9653(6) . ?
O11 C41 1.210(13) . ?
N4 C41 1.344(14) . ?
N4 C43 1.428(14) . ?
N4 C42 1.487(16) . ?
O12 C44 1.237(14) . ?
N5 C44 1.333(14) . ?
N5 C45 1.441(16) . ?
N5 C46 1.469(15) . ?
O13 C47 1.369(17) . ?
N6 C47 1.437(17) . ?
N6 C49 1.499(18) . ?
N6 C48 1.518(17) . ?
O13' C47' 1.276(17) . ?
O14 C50 1.242(19) . ?
N7 C50 1.397(19) . ?
N7 C51 1.466(17) . ?
N7 C52 1.548(17) . ?
C51 C52 2.04(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 C1 O2 125.8(4) . . ?
O1 C1 C2 117.1(4) . . ?
O2 C1 C2 117.1(4) . . ?
C3 C2 C7 118.7(4) . . ?
C3 C2 C1 121.0(4) . . ?
C7 C2 C1 120.3(4) . . ?
C2 C3 C4 120.8(4) . . ?
C3 C4 C5 121.0(4) . . ?
C6 C5 C4 117.6(4) . . ?
C6 C5 C19 121.6(5) . . ?
C4 C5 C19 120.8(5) . . ?
C7 C6 C5 121.0(5) . . ?
C2 C7 C6 120.8(5) . . ?
O3 C8 O4 125.4(4) . . ?
O3 C8 C9 117.2(4) . . ?
O4 C8 C9 117.3(4) . . ?
C10 C9 C14 117.7(5) . . ?
C10 C9 C8 121.6(5) . . ?
C14 C9 C8 120.6(5) . . ?
C9 C10 C11 120.7(5) . . ?
C10 C11 C12 122.2(5) . . ?
C11 C12 C13 116.5(5) . . ?
C11 C12 C26 122.1(5) . . ?
C13 C12 C26 121.4(5) . . ?
C14 C13 C12 121.8(5) . . ?
C13 C14 C9 121.0(5) . . ?
O6 C15 O5 126.4(4) 1_565 1_565 ?
O6 C15 C16 115.9(4) 1_565 . ?
O5 C15 C16 117.8(4) 1_565 . ?
C17 C16 C21 118.8(4) . . ?
C17 C16 C15 121.1(4) . . ?
C21 C16 C15 119.9(4) . . ?
C16 C17 C18 120.7(5) . . ?
C17 C18 C19 121.0(5) . . ?
C18 C19 C20 118.2(5) . . ?
C18 C19 C5 121.2(5) . . ?
C20 C19 C5 120.4(5) . . ?
C21 C20 C19 120.5(5) . . ?
C20 C21 C16 120.6(5) . . ?
O8 C22 O7 125.8(4) . . ?
O8 C22 C23 116.2(4) . . ?
O7 C22 C23 118.0(4) . . ?
C24 C23 C28 118.4(4) . . ?
C24 C23 C22 120.0(4) . . ?
C28 C23 C22 121.6(4) . . ?
C23 C24 C25 121.1(5) . . ?
C26 C25 C24 121.1(5) 1_655 . ?
C25 C26 C27 117.2(5) 1_455 . ?
C25 C26 C12 121.0(5) 1_455 . ?
C27 C26 C12 121.7(5) . . ?
C26 C27 C28 121.6(5) . 1_455 ?
C23 C28 C27 120.5(5) . 1_655 ?
N1 C29 C30 122.5(5) . . ?
C31 C30 C29 119.0(5) . . ?
C30 C31 C32 118.3(5) . . ?
C30 C31 C34 125.6(5) . . ?
C32 C31 C34 115.9(5) . . ?
C33 C32 C31 119.4(5) . . ?
N1 C33 C32 122.6(4) . . ?
O9 C34 N2 124.5(6) . . ?
O9 C34 C31 120.9(5) . . ?
N2 C34 C31 114.5(6) . . ?
N3 C35 C36 121.9(5) . . ?
C35 C36 C37 119.1(5) . . ?
C38 C37 C36 118.4(5) . . ?
C38 C37 N2 118.2(6) . 1_554 ?
C36 C37 N2 123.3(6) . 1_554 ?
C37 C38 C39 118.8(6) . . ?
N3 C39 C38 124.0(6) . . ?
C29 N1 C33 118.2(4) . . ?
C29 N1 Zn1 121.4(3) . . ?
C33 N1 Zn1 120.4(3) . . ?
C34 N2 C37 124.7(6) . 1_556 ?
C39 N3 C35 117.7(4) . . ?
C39 N3 Zn2 124.5(3) . . ?
C35 N3 Zn2 117.8(3) . . ?
C1 O1 Zn2 132.7(3) . . ?
C1 O2 Zn1 121.2(3) . . ?
C8 O3 Zn1 139.4(3) . . ?
C8 O4 Zn2 113.4(3) . . ?
C15 O5 Zn2 121.6(3) 1_545 . ?
C15 O6 Zn1 131.2(3) 1_545 . ?
C22 O7 Zn1 116.0(3) . . ?
C22 O8 Zn2 138.1(3) . . ?
O2 Zn1 N1 99.97(13) . . ?
O2 Zn1 O6 161.06(13) . . ?
N1 Zn1 O6 98.58(13) . . ?
O2 Zn1 O7 90.99(13) . . ?
N1 Zn1 O7 107.47(14) . . ?
O6 Zn1 O7 87.03(13) . . ?
O2 Zn1 O3 86.35(14) . . ?
N1 Zn1 O3 96.61(14) . . ?
O6 Zn1 O3 87.79(14) . . ?
O7 Zn1 O3 155.85(13) . . ?
O2 Zn1 Zn2 85.04(9) . . ?
N1 Zn1 Zn2 163.71(11) . . ?
O6 Zn1 Zn2 76.07(9) . . ?
O7 Zn1 Zn2 87.80(9) . . ?
O3 Zn1 Zn2 68.07(10) . . ?
O4 Zn2 N3 104.32(15) . . ?
O4 Zn2 O5 92.19(14) . . ?
N3 Zn2 O5 106.79(14) . . ?
O4 Zn2 O8 162.20(14) . . ?
N3 Zn2 O8 92.93(14) . . ?
O5 Zn2 O8 86.90(13) . . ?
O4 Zn2 O1 87.03(15) . . ?
N3 Zn2 O1 95.20(14) . . ?
O5 Zn2 O1 157.45(13) . . ?
O8 Zn2 O1 87.05(14) . . ?
O4 Zn2 Zn1 90.96(10) . . ?
N3 Zn2 Zn1 161.17(11) . . ?
O5 Zn2 Zn1 83.13(9) . . ?
O8 Zn2 Zn1 71.27(9) . . ?
O1 Zn2 Zn1 74.35(9) . . ?
C41 N4 C43 122.1(12) . . ?
C41 N4 C42 120.7(14) . . ?
C43 N4 C42 117.3(14) . . ?
O11 C41 N4 124.8(14) . . ?
C44 N5 C45 139.0(14) . . ?
C44 N5 C46 114.3(13) . . ?
C45 N5 C46 106.1(14) . . ?
O12 C44 N5 124.5(15) . . ?
C47 N6 C49 93.8(19) . . ?
C47 N6 C48 124(2) . . ?
C49 N6 C48 141(2) . . ?
O13 C47 N6 105.5(19) . . ?
C50 N7 C51 142(3) . . ?
C50 N7 C52 128(2) . . ?
C51 N7 C52 84.9(17) . . ?
O14 C50 N7 122(3) . . ?
N7 C51 C52 49.2(10) . . ?
N7 C52 C51 45.9(10) . . ?

_refine_diff_density_max         1.41
_refine_diff_density_min         -0.55
_refine_diff_density_rms         0.13



_database_code_depnum_ccdc_archive 'CCDC 1011799'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_rsfrjm4008e

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H26 N4 O10 Zn2, 8(C3 H7 N O)'
_chemical_formula_sum            'C64 H82 N12 O18 Zn2'
_chemical_formula_weight         1438.15

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

_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                   19.7220(5)
_cell_length_b                   28.0588(6)
_cell_length_c                   28.0835(4)
_cell_angle_alpha                90
_cell_angle_beta                 94.423(2)
_cell_angle_gamma                90
_cell_volume                     15494.4(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    14057
_cell_measurement_theta_min      3.20
_cell_measurement_theta_max      25.9

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    none
_exptl_crystal_density_diffrn    1.233
_exptl_crystal_F_000             6032
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.536
_exptl_crystal_size_mid          0.262
_exptl_crystal_size_min          0.145
_exptl_absorpt_coefficient_mu    0.688
_shelx_estimated_absorpt_T_min   0.709
_shelx_estimated_absorpt_T_max   0.907
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.400
_exptl_absorpt_correction_T_max  0.711
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Oxford Diff Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω & π scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            125275
_diffrn_reflns_av_unetI/netI     0.0751
_diffrn_reflns_av_R_equivalents  0.0720
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         2.880
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_full        25.242
_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             30417
_reflns_number_gt                15834
_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.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_solution    'SHELXS-2008 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    Diamond3
_computing_publication_material  WinGX
_refine_special_details          
;
 The obtained crystals for this compound presented very poor 
 diffraction quality, so determining the solvent content 
 presented some difficulties. The solvent employed was always 
 pure DMF, and therefore disordered solvent molecules were
 modelled as such. Firstly the sensible solvent DMF 
 molecules were modeled. After that, SQUEEZE was applied to  
 remove the remaining random electron density peaks. 
 Structure refinement against the new HKL data improved about 
 5% of the R1 value.

 Large solvent area with disordered solvent DMF that can't be
 modeled have become voids after SQUEEZE was applied. 
 SQUEEZE results are: Total Potential Solvent Accessible Void 
 Vol 8324 A^3; Electron Count/Cell = 1356. 
  
 Reported formula was determined by considering the above 
 SQUEEZE results. Therefore there is big molecular weight 
 difference between calculated and reported formulae.  
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1222P)²+39.2927P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         30417
_refine_ls_number_parameters     1029
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.1393
_refine_ls_R_factor_gt           0.0812
_refine_ls_wR_factor_ref         0.2952
_refine_ls_wR_factor_gt          0.2480
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.055
_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 0.39004(3) 0.24642(2) 0.16131(2) 0.02851(17) Uani 1 1 d . . . . .
Zn2 Zn 0.39189(3) 0.24935(2) 0.05708(2) 0.03025(17) Uani 1 1 d . . . . .
Zn3 Zn 0.89337(3) 0.75258(2) 0.15309(2) 0.03095(17) Uani 1 1 d . . . . .
Zn4 Zn 0.88477(3) 0.74817(2) 0.04834(2) 0.03014(17) Uani 1 1 d . . . . .
O1 O 0.3068(2) 0.20520(15) 0.14656(13) 0.0498(11) Uani 1 1 d . . . . .
O2 O 0.3050(2) 0.21146(13) 0.06738(13) 0.0420(9) Uani 1 1 d . . . . .
O3 O 0.4475(2) 0.18796(14) 0.14934(14) 0.0514(11) Uani 1 1 d . . . . .
O4 O 0.4432(2) 0.18774(14) 0.06950(13) 0.0467(10) Uani 1 1 d . . . . .
O5 O 0.3313(2) 0.30476(13) 0.14299(13) 0.0479(11) Uani 1 1 d . . . . .
O6 O 0.3407(2) 0.31164(13) 0.06481(13) 0.0451(10) Uani 1 1 d . . . . .
O7 O 0.4707(2) 0.28936(16) 0.15687(14) 0.0548(12) Uani 1 1 d . . . . .
O8 O 0.4782(2) 0.28684(15) 0.07873(14) 0.0495(11) Uani 1 1 d . . . . .
O9 O 0.8380(3) 0.69299(15) 0.13720(14) 0.0607(13) Uani 1 1 d . . . . .
O10 O 0.8269(2) 0.68867(13) 0.05810(13) 0.0458(10) Uani 1 1 d . . . . .
O11 O 0.8084(2) -0.20850(15) 0.13624(14) 0.0526(11) Uani 1 1 d . . . . .
O12 O 0.8016(2) -0.21098(13) 0.05702(13) 0.0427(10) Uani 1 1 d . . . . .
O13 O -0.0528(3) -0.18811(16) 0.14193(15) 0.0637(13) Uani 1 1 d . . . . .
O14 O -0.0583(2) -0.19214(15) 0.06318(14) 0.0532(11) Uani 1 1 d . . . . .
O15 O -0.0232(3) 0.71247(18) 0.14552(15) 0.0710(15) Uani 1 1 d . . . . .
O16 O -0.0326(2) 0.70642(15) 0.06689(14) 0.0519(11) Uani 1 1 d . . . . .
O17 O 0.0366(5) 0.0466(3) 0.0498(3) 0.151(3) Uiso 1 1 d . . . . .
O18 O 0.5293(4) -0.0506(3) 0.0471(3) 0.142(3) Uiso 1 1 d . . . . .
O19 O 0.1910(5) 0.5235(4) 0.1812(4) 0.169(3) Uiso 1 1 d . . . . .
O20 O 0.6932(3) 0.4791(2) 0.1859(2) 0.0950(18) Uiso 1 1 d . . . . .
O21 O 0.6061(3) 0.4900(2) 0.0103(2) 0.0281(15) Uiso 0.5 1 d D . P . .
O22 O 0.5747(10) 0.1533(7) 0.4649(7) 0.174(7) Uiso 0.5 1 d D . P . .
O23 O 0.4826(9) 0.0572(6) 0.2886(6) 0.141(5) Uiso 0.5 1 d D . P . .
N1 N 0.3896(2) 0.24709(14) 0.23362(14) 0.0305(10) Uani 1 1 d . . . . .
N2 N 0.3923(2) 0.25075(15) -0.01516(14) 0.0339(10) Uani 1 1 d . . . . .
N3 N 0.8903(2) 0.75177(16) 0.22482(14) 0.0378(11) Uani 1 1 d . . . . .
N4 N 0.8868(2) 0.74800(15) -0.02414(14) 0.0336(10) Uani 1 1 d . . . . .
N5 N 0.0946(5) 0.0119(4) 0.1082(4) 0.129(3) Uiso 1 1 d . . . . .
H5 H 0.1282 0.0132 0.1307 0.155 Uiso 1 1 calc R U . . .
N6 N 0.5842(5) -0.0165(3) 0.1134(3) 0.121(3) Uiso 1 1 d . . . . .
H6 H 0.6105 -0.0218 0.1396 0.145 Uiso 1 1 calc R U . . .
N7 N 0.1912(4) 0.5090(3) 0.1008(3) 0.094(2) Uiso 1 1 d . . . . .
H7 H 0.1826 0.5202 0.0717 0.113 Uiso 1 1 calc R U . . .
N8 N 0.6723(4) 0.4963(3) 0.1087(3) 0.102(2) Uiso 1 1 d . . . . .
H8 H 0.6516 0.4869 0.0815 0.123 Uiso 1 1 calc R U . . .
N9 N 0.5898(4) 0.4789(3) -0.0696(3) 0.037(2) Uiso 0.5 1 d . . P . .
N10 N 0.4778(5) 0.1307(4) 0.4356(3) 0.047(2) Uiso 0.5 1 d . . P . .
N11 N 0.3930(5) 0.0740(3) 0.2484(3) 0.039(2) Uiso 0.5 1 d . . P . .
C1 C 0.3318(3) 0.2476(2) 0.25572(19) 0.0483(16) Uani 1 1 d . . . . .
H1 H 0.2898 0.2470 0.2367 0.058 Uiso 1 1 calc R U . . .
C2 C 0.3301(3) 0.2488(2) 0.30489(19) 0.0496(16) Uani 1 1 d . . . . .
H2 H 0.2880 0.2495 0.3192 0.060 Uiso 1 1 calc R U . . .
C3 C 0.3908(3) 0.2491(2) 0.33269(17) 0.0368(13) Uani 1 1 d . . . . .
C4 C 0.4511(3) 0.2484(3) 0.3103(2) 0.062(2) Uani 1 1 d . . . . .
H4 H 0.4938 0.2484 0.3286 0.074 Uiso 1 1 calc R U . . .
C5 C 0.4481(3) 0.2476(2) 0.26110(19) 0.0533(17) Uani 1 1 d . . . . .
H5A H 0.4896 0.2473 0.2460 0.064 Uiso 1 1 calc R U . . .
C6 C 0.3439(3) 0.2729(2) -0.04213(18) 0.0381(13) Uani 1 1 d . . . . .
H6A H 0.3090 0.2888 -0.0268 0.046 Uiso 1 1 calc R U . . .
C7 C 0.3418(3) 0.2741(2) -0.09090(18) 0.0388(13) Uani 1 1 d . . . . .
H7A H 0.3063 0.2905 -0.1087 0.047 Uiso 1 1 calc R U . . .
C8 C 0.3920(3) 0.2490(2) 0.38592(17) 0.0370(13) Uani 1 1 d . . . . .
C9 C 0.4423(3) 0.2727(3) 0.41364(19) 0.0585(19) Uani 1 1 d . . . . .
H9 H 0.4775 0.2891 0.3993 0.070 Uiso 1 1 calc R U . . .
C10 C 0.4401(3) 0.2282(3) -0.0378(2) 0.0570(18) Uani 1 1 d . . . . .
H10 H 0.4746 0.2117 -0.0190 0.068 Uiso 1 1 calc R U . . .
C11 C 0.8636(4) 0.7878(3) 0.2481(2) 0.068(2) Uani 1 1 d . . . . .
H11 H 0.8448 0.8139 0.2300 0.082 Uiso 1 1 calc R U . . .
C12 C 0.8621(4) 0.7889(3) 0.2969(2) 0.070(2) Uani 1 1 d . . . . .
H12 H 0.8427 0.8154 0.3119 0.084 Uiso 1 1 calc R U . . .
C13 C 0.8891(3) 0.7510(2) 0.32412(17) 0.0383(13) Uani 1 1 d . . . . .
C14 C 0.9137(5) 0.7141(3) 0.3003(3) 0.087(3) Uani 1 1 d . . . . .
H14 H 0.9323 0.6873 0.3173 0.104 Uiso 1 1 calc R U . . .
C15 C 0.9120(5) 0.7150(3) 0.2506(2) 0.085(3) Uani 1 1 d . . . . .
H15 H 0.9272 0.6877 0.2346 0.102 Uiso 1 1 calc R U . . .
C16 C 0.8355(3) 0.7282(2) -0.05144(18) 0.0414(14) Uani 1 1 d . . . . .
H16 H 0.7983 0.7146 -0.0367 0.050 Uiso 1 1 calc R U . . .
C17 C 0.8359(3) 0.7274(2) -0.10096(18) 0.0406(14) Uani 1 1 d . . . . .
H17 H 0.7998 0.7125 -0.1198 0.049 Uiso 1 1 calc R U . . .
C18 C 0.8890(3) 0.7515(2) 0.37719(17) 0.0370(13) Uani 1 1 d . . . . .
C19 C 0.9396(3) 0.7296(3) 0.4062(2) 0.0588(19) Uani 1 1 d . . . . .
H19 H 0.9758 0.7136 0.3926 0.071 Uiso 1 1 calc R U . . .
C20 C 0.9370(3) 0.7689(3) -0.0454(2) 0.0569(18) Uani 1 1 d . . . . .
H20 H 0.9728 0.7835 -0.0260 0.068 Uiso 1 1 calc R U . . .
C21 C 0.2844(3) 0.19444(19) 0.10526(19) 0.0362(13) Uani 1 1 d . . . . .
C22 C 0.2304(3) 0.1576(2) 0.1008(2) 0.0456(15) Uani 1 1 d . . . . .
C23 C 0.2130(4) 0.1330(2) 0.1411(2) 0.0570(18) Uani 1 1 d . . . . .
H23 H 0.2336 0.1414 0.1716 0.068 Uiso 1 1 calc R U . . .
C24 C 0.1665(4) 0.0967(3) 0.1373(3) 0.078(2) Uani 1 1 d . . . . .
H24 H 0.1559 0.0797 0.1650 0.094 Uiso 1 1 calc R U . . .
C25 C 0.1341(4) 0.0844(3) 0.0921(3) 0.076(2) Uani 1 1 d . . . . .
C26 C 0.1484(4) 0.1104(3) 0.0523(3) 0.072(2) Uani 1 1 d . . . . .
H26 H 0.1257 0.1035 0.0221 0.087 Uiso 1 1 calc R U . . .
C27 C 0.0865(6) 0.0448(4) 0.0844(4) 0.109(4) Uani 1 1 d . . . . .
C28 C 0.0520(6) -0.0355(3) 0.1049(5) 0.109(4) Uani 1 1 d . . . . .
C29 C 0.1966(3) 0.1468(2) 0.0570(2) 0.0523(16) Uani 1 1 d . . . . .
H29 H 0.2064 0.1646 0.0296 0.063 Uiso 1 1 calc R U . . .
C30 C 0.0258(5) -0.0530(4) 0.0619(4) 0.114(4) Uani 1 1 d . . . . .
H30 H 0.0269 -0.0345 0.0336 0.137 Uiso 1 1 calc R U . . .
C31 C -0.0036(4) -0.1004(3) 0.0604(3) 0.083(3) Uani 1 1 d . . . . .
H31 H -0.0190 -0.1144 0.0308 0.099 Uiso 1 1 calc R U . . .
C32 C -0.0088(3) -0.1240(2) 0.1009(3) 0.0550(17) Uani 1 1 d . . . . .
C33 C 0.0156(6) -0.1034(3) 0.1428(4) 0.126(4) Uani 1 1 d . U . . .
H33 H 0.0077 -0.1194 0.1717 0.152 Uiso 1 1 calc R U . . .
C34 C 0.0499(9) -0.0622(5) 0.1458(5) 0.178(7) Uani 1 1 d . . . . .
H34 H 0.0720 -0.0518 0.1753 0.214 Uiso 1 1 calc R U . . .
C35 C -0.0426(3) -0.1717(2) 0.1022(2) 0.0422(14) Uani 1 1 d . . . . .
C36 C 0.4576(3) 0.1689(2) 0.1096(2) 0.0406(14) Uani 1 1 d . . . . .
C37 C 0.4891(4) 0.1203(2) 0.1106(2) 0.0532(17) Uani 1 1 d . . . . .
C38 C 0.4966(4) 0.0962(3) 0.0686(3) 0.069(2) Uani 1 1 d . . . . .
H38 H 0.4828 0.1110 0.0390 0.083 Uiso 1 1 calc R U . . .
C39 C 0.5243(4) 0.0504(3) 0.0689(3) 0.083(3) Uani 1 1 d . . . . .
H39 H 0.5272 0.0334 0.0398 0.099 Uiso 1 1 calc R U . . .
C40 C 0.5472(5) 0.0302(3) 0.1116(4) 0.096(3) Uani 1 1 d . . . . .
C41 C 0.5391(6) 0.0542(3) 0.1543(4) 0.124(4) Uani 1 1 d . . . . .
H41 H 0.5536 0.0398 0.1839 0.149 Uiso 1 1 calc R U . . .
C42 C 0.5103(6) 0.0985(3) 0.1532(3) 0.103(3) Uani 1 1 d . . . . .
H42 H 0.5048 0.1146 0.1824 0.124 Uiso 1 1 calc R U . . .
C43 C 0.5831(6) -0.0480(3) 0.0840(4) 0.103(3) Uani 1 1 d . . . . .
C44 C 0.6307(4) -0.0866(3) 0.0905(3) 0.081(3) Uani 1 1 d . . . . .
C45 C 0.6430(4) -0.1119(3) 0.0491(3) 0.070(2) Uani 1 1 d . . . . .
H45 H 0.6182 -0.1046 0.0197 0.084 Uiso 1 1 calc R U . . .
C46 C 0.6911(3) -0.1476(2) 0.0510(2) 0.0531(17) Uani 1 1 d . . . . .
H46 H 0.6998 -0.1642 0.0227 0.064 Uiso 1 1 calc R U . . .
C47 C 0.7270(3) -0.15951(19) 0.0937(2) 0.0418(14) Uani 1 1 d . . . . .
C48 C 0.7121(4) -0.1364(2) 0.1354(2) 0.0616(19) Uani 1 1 d . . . . .
H48 H 0.7347 -0.1452 0.1652 0.074 Uiso 1 1 calc R U . . .
C49 C 0.6640(4) -0.1004(3) 0.1329(3) 0.078(2) Uani 1 1 d . . . . .
H49 H 0.6537 -0.0848 0.1615 0.094 Uiso 1 1 calc R U . . .
C50 C 0.7835(3) -0.19596(18) 0.09596(19) 0.0359(13) Uani 1 1 d . . . . .
C51 C 0.3235(3) 0.32692(19) 0.10352(19) 0.0354(13) Uani 1 1 d . . . . .
C52 C 0.2894(3) 0.3748(2) 0.1036(2) 0.0410(14) Uani 1 1 d . . . . .
C53 C 0.2906(4) 0.4051(2) 0.0654(2) 0.0610(19) Uani 1 1 d . . . . .
H53 H 0.3132 0.3951 0.0384 0.073 Uiso 1 1 calc R U . . .
C54 C 0.2603(4) 0.4493(2) 0.0646(3) 0.072(2) Uani 1 1 d . . . . .
H54 H 0.2626 0.4696 0.0377 0.087 Uiso 1 1 calc R U . . .
C55 C 0.2273(4) 0.4633(2) 0.1023(3) 0.068(2) Uani 1 1 d . . . . .
C56 C 0.2254(4) 0.4343(3) 0.1425(3) 0.082(3) Uani 1 1 d . . . . .
H56 H 0.2031 0.4447 0.1695 0.098 Uiso 1 1 calc R U . . .
C57 C 0.2570(4) 0.3893(2) 0.1426(3) 0.0639(19) Uani 1 1 d . . . . .
H57 H 0.2558 0.3689 0.1696 0.077 Uiso 1 1 calc R U . . .
C58 C 0.1711(7) 0.5341(4) 0.1312(5) 0.138(5) Uani 1 1 d . . . . .
C59 C 0.1308(6) 0.5774(4) 0.1227(4) 0.100(3) Uani 1 1 d . . . . .
C60 C 0.1015(6) 0.5874(4) 0.0785(5) 0.123(4) Uani 1 1 d . . . . .
H60 H 0.1109 0.5683 0.0519 0.147 Uiso 1 1 calc R U . . .
C61 C 0.0553(5) 0.6280(3) 0.0725(3) 0.099(3) Uani 1 1 d . . . . .
H61 H 0.0336 0.6351 0.0420 0.118 Uiso 1 1 calc R U . . .
C62 C 0.0435(4) 0.6556(2) 0.1109(3) 0.0596(18) Uani 1 1 d . . . . .
C63 C 0.0785(6) 0.6444(4) 0.1538(4) 0.122(4) Uani 1 1 d . . . . .
H63 H 0.0736 0.6641 0.1808 0.146 Uiso 1 1 calc R U . . .
C64 C 0.1202(6) 0.6052(5) 0.1583(5) 0.146(5) Uani 1 1 d . . . . .
H64 H 0.1423 0.5982 0.1888 0.175 Uiso 1 1 calc R U . . .
C65 C -0.0078(3) 0.6947(2) 0.1074(2) 0.0436(14) Uani 1 1 d . . . . .
C66 C 0.4943(3) 0.3033(2) 0.1195(2) 0.0386(13) Uani 1 1 d . . . . .
C67 C 0.5429(3) 0.3448(2) 0.1237(2) 0.0489(16) Uani 1 1 d . . . . .
C68 C 0.5508(5) 0.3700(3) 0.1663(3) 0.088(3) Uani 1 1 d . . . . .
H68 H 0.5274 0.3591 0.1926 0.105 Uiso 1 1 calc R U . . .
C69 C 0.5892(6) 0.4085(4) 0.1722(4) 0.116(4) Uani 1 1 d . . . . .
H69 H 0.5940 0.4243 0.2021 0.139 Uiso 1 1 calc R U . . .
C70 C 0.6218(5) 0.4249(3) 0.1346(5) 0.095(3) Uani 1 1 d . . . . .
C71 C 0.6155(4) 0.4018(3) 0.0904(4) 0.090(3) Uani 1 1 d . . . . .
H71 H 0.6378 0.4137 0.0641 0.108 Uiso 1 1 calc R U . . .
C72 C 0.5759(4) 0.3611(3) 0.0858(3) 0.067(2) Uani 1 1 d . . . . .
H72 H 0.5715 0.3444 0.0563 0.080 Uiso 1 1 calc R U . . .
C73 C 0.6681(7) 0.4710(4) 0.1450(4) 0.134(5) Uani 1 1 d . . . . .
C74 C 0.7110(4) 0.5416(3) 0.1101(3) 0.078(2) Uani 1 1 d . . . . .
C75 C 0.7315(4) 0.5675(3) 0.1514(3) 0.082(3) Uani 1 1 d . . . . .
H75 H 0.7220 0.5558 0.1820 0.099 Uiso 1 1 calc R U . . .
C76 C 0.7656(4) 0.6102(2) 0.1474(3) 0.066(2) Uani 1 1 d . . . . .
H76 H 0.7794 0.6278 0.1753 0.079 Uiso 1 1 calc R U . . .
C77 C 0.7797(3) 0.6276(2) 0.1033(2) 0.0446(14) Uani 1 1 d . . . . .
C78 C 0.7592(4) 0.6016(2) 0.0629(3) 0.067(2) Uani 1 1 d . . . . .
H78 H 0.7695 0.6127 0.0324 0.081 Uiso 1 1 calc R U . . .
C79 C 0.7231(4) 0.5587(3) 0.0671(3) 0.084(3) Uani 1 1 d . . . . .
H79 H 0.7073 0.5417 0.0391 0.101 Uiso 1 1 calc R U . . .
C80 C 0.8179(3) 0.67314(18) 0.0988(2) 0.0379(13) Uani 1 1 d . . . . .
C81 C 0.6201(6) 0.4696(4) -0.0243(4) 0.039(3) Uiso 0.5 1 d D . P . .
C82 C 0.6175(7) 0.4534(5) -0.1111(5) 0.059(4) Uiso 0.5 1 d . . P . .
C83 C 0.5423(7) 0.5138(5) -0.0776(5) 0.055(3) Uiso 0.5 1 d . . P . .
C84 C 0.5287(12) 0.1562(8) 0.4335(8) 0.122(7) Uiso 0.5 1 d D . P . .
C85 C 0.4520(8) 0.1152(6) 0.4811(6) 0.073(4) Uiso 0.5 1 d . . P . .
C86 C 0.4446(8) 0.1198(6) 0.3906(6) 0.074(4) Uiso 0.5 1 d . . P . .
C87 C 0.4359(9) 0.0467(6) 0.2674(6) 0.083(5) Uiso 0.5 1 d D . P . .
C88 C 0.3846(6) 0.1250(5) 0.2516(4) 0.050(3) Uiso 0.5 1 d . . P . .
C89 C 0.3384(10) 0.0516(7) 0.2202(7) 0.105(6) Uiso 0.5 1 d . . 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 O7 2.008(4) . ?
Zn1 O1 2.025(4) . ?
Zn1 N1 2.032(4) . ?
Zn1 O3 2.036(4) . ?
Zn1 O5 2.048(4) . ?
Zn1 Zn2 2.9313(7) . ?
Zn2 O4 2.020(4) . ?
Zn2 N2 2.030(4) . ?
Zn2 O6 2.038(4) . ?
Zn2 O8 2.052(4) . ?
Zn2 O2 2.055(4) . ?
Zn3 O13 2.012(4) 1_665 ?
Zn3 O15 2.018(4) 1_655 ?
Zn3 N3 2.020(4) . ?
Zn3 O11 2.026(4) 1_565 ?
Zn3 O9 2.028(4) . ?
Zn3 Zn4 2.9363(7) . ?
Zn4 O12 2.031(4) 1_565 ?
Zn4 N4 2.039(4) . ?
Zn4 O16 2.041(4) 1_655 ?
Zn4 O14 2.041(4) 1_665 ?
Zn4 O10 2.052(4) . ?
O1 C21 1.246(6) . ?
O2 C21 1.262(6) . ?
O3 C36 1.267(6) . ?
O4 C36 1.256(6) . ?
O5 C51 1.270(6) . ?
O6 C51 1.240(6) . ?
O7 C66 1.244(6) . ?
O8 C66 1.252(6) . ?
O9 C80 1.250(6) . ?
O10 C80 1.250(6) . ?
O11 C50 1.249(6) . ?
O11 Zn3 2.026(4) 1_545 ?
O12 C50 1.250(6) . ?
O12 Zn4 2.032(4) 1_545 ?
O13 C35 1.238(7) . ?
O13 Zn3 2.012(4) 1_445 ?
O14 C35 1.253(7) . ?
O14 Zn4 2.042(4) 1_445 ?
O15 C65 1.241(7) . ?
O15 Zn3 2.018(4) 1_455 ?
O16 C65 1.247(7) . ?
O16 Zn4 2.041(4) 1_455 ?
O17 C27 1.331(12) . ?
O18 C43 1.426(12) . ?
O19 C58 1.458(14) . ?
O20 C73 1.235(10) . ?
O21 C81 1.179(10) . ?
O22 C84 1.218(16) . ?
O23 C87 1.098(14) . ?
N1 C5 1.338(7) . ?
N1 C1 1.339(7) . ?
N2 C6 1.326(7) . ?
N2 C10 1.336(7) . ?
N3 C15 1.313(8) . ?
N3 C11 1.333(8) . ?
N4 C20 1.332(7) . ?
N4 C16 1.342(7) . ?
N5 C27 1.144(11) . ?
N5 C28 1.573(13) . ?
N6 C43 1.208(11) . ?
N6 C40 1.500(11) . ?
N7 C58 1.197(12) . ?
N7 C55 1.465(10) . ?
N8 C73 1.250(11) . ?
N8 C74 1.482(10) . ?
N9 C83 1.362(15) . ?
N9 C81 1.387(13) . ?
N9 C82 1.507(16) . ?
N10 C84 1.24(2) . ?
N10 C86 1.411(17) . ?
N10 C85 1.477(18) . ?
N11 C87 1.232(18) . ?
N11 C89 1.43(2) . ?
N11 C88 1.444(15) . ?
C1 C2 1.384(7) . ?
C2 C3 1.377(8) . ?
C3 C4 1.389(8) . ?
C3 C8 1.493(6) . ?
C4 C5 1.379(8) . ?
C6 C7 1.367(7) . ?
C7 C8 1.387(8) 4_565 ?
C8 C9 1.382(8) . ?
C8 C7 1.387(8) 4_566 ?
C9 C10 1.368(8) 4_566 ?
C10 C9 1.368(8) 4_565 ?
C11 C12 1.373(8) . ?
C12 C13 1.391(9) . ?
C13 C14 1.345(9) . ?
C13 C18 1.491(7) . ?
C14 C15 1.393(9) . ?
C16 C17 1.391(7) . ?
C17 C18 1.387(8) 4_575 ?
C18 C19 1.383(8) . ?
C18 C17 1.387(8) 4_576 ?
C19 C20 1.363(8) 4_576 ?
C20 C19 1.363(8) 4_575 ?
C21 C22 1.483(8) . ?
C22 C29 1.387(8) . ?
C22 C23 1.391(8) . ?
C23 C24 1.367(9) . ?
C24 C25 1.419(11) . ?
C25 C26 1.381(10) . ?
C25 C27 1.461(11) . ?
C26 C29 1.394(9) . ?
C28 C30 1.369(13) . ?
C28 C34 1.374(15) . ?
C30 C31 1.451(11) . ?
C31 C32 1.326(9) . ?
C32 C33 1.364(11) . ?
C32 C35 1.498(8) . ?
C33 C34 1.338(13) . ?
C36 C37 1.499(8) . ?
C37 C38 1.376(9) . ?
C37 C42 1.381(9) . ?
C38 C39 1.397(10) . ?
C39 C40 1.371(11) . ?
C40 C41 1.394(12) . ?
C41 C42 1.367(11) . ?
C43 C44 1.434(10) . ?
C44 C49 1.372(11) . ?
C44 C45 1.401(11) . ?
C45 C46 1.376(9) . ?
C46 C47 1.385(8) . ?
C47 C48 1.389(8) . ?
C47 C50 1.510(8) . ?
C48 C49 1.384(9) . ?
C51 C52 1.503(8) . ?
C52 C53 1.369(8) . ?
C52 C57 1.370(9) . ?
C53 C54 1.377(9) . ?
C54 C55 1.344(10) . ?
C55 C56 1.395(11) . ?
C56 C57 1.409(9) . ?
C58 C59 1.462(14) . ?
C59 C64 1.298(15) . ?
C59 C60 1.359(14) . ?
C60 C61 1.459(12) . ?
C61 C62 1.362(10) . ?
C62 C63 1.377(11) . ?
C62 C65 1.490(9) . ?
C63 C64 1.373(13) . ?
C66 C67 1.506(8) . ?
C67 C72 1.369(9) . ?
C67 C68 1.390(10) . ?
C68 C69 1.321(11) . ?
C69 C70 1.358(14) . ?
C70 C71 1.398(13) . ?
C70 C73 1.596(13) . ?
C71 C72 1.384(11) . ?
C74 C79 1.339(11) . ?
C74 C75 1.402(11) . ?
C75 C76 1.383(9) . ?
C76 C77 1.377(9) . ?
C77 C78 1.382(9) . ?
C77 C80 1.494(8) . ?
C78 C79 1.408(10) . ?

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
O7 Zn1 O1 164.63(15) . . ?
O7 Zn1 N1 96.96(16) . . ?
O1 Zn1 N1 98.26(16) . . ?
O7 Zn1 O3 91.10(18) . . ?
O1 Zn1 O3 87.65(18) . . ?
N1 Zn1 O3 102.59(16) . . ?
O7 Zn1 O5 86.59(19) . . ?
O1 Zn1 O5 88.35(18) . . ?
N1 Zn1 O5 101.39(16) . . ?
O3 Zn1 O5 156.01(15) . . ?
O7 Zn1 Zn2 81.38(11) . . ?
O1 Zn1 Zn2 83.35(11) . . ?
N1 Zn1 Zn2 177.81(12) . . ?
O3 Zn1 Zn2 78.92(11) . . ?
O5 Zn1 Zn2 77.12(11) . . ?
O4 Zn2 N2 98.55(16) . . ?
O4 Zn2 O6 163.98(15) . . ?
N2 Zn2 O6 97.46(16) . . ?
O4 Zn2 O8 89.67(17) . . ?
N2 Zn2 O8 102.67(17) . . ?
O6 Zn2 O8 86.28(17) . . ?
O4 Zn2 O2 86.85(17) . . ?
N2 Zn2 O2 102.59(16) . . ?
O6 Zn2 O2 90.21(16) . . ?
O8 Zn2 O2 154.73(15) . . ?
O4 Zn2 Zn1 81.27(11) . . ?
N2 Zn2 Zn1 179.29(14) . . ?
O6 Zn2 Zn1 82.72(11) . . ?
O8 Zn2 Zn1 78.02(11) . . ?
O2 Zn2 Zn1 76.71(10) . . ?
O13 Zn3 O15 90.0(2) 1_665 1_655 ?
O13 Zn3 N3 102.79(18) 1_665 . ?
O15 Zn3 N3 100.74(18) 1_655 . ?
O13 Zn3 O11 87.4(2) 1_665 1_565 ?
O15 Zn3 O11 160.49(17) 1_655 1_565 ?
N3 Zn3 O11 98.68(18) . 1_565 ?
O13 Zn3 O9 158.37(16) 1_665 . ?
O15 Zn3 O9 87.0(2) 1_655 . ?
N3 Zn3 O9 98.81(17) . . ?
O11 Zn3 O9 88.3(2) 1_565 . ?
O13 Zn3 Zn4 82.48(12) 1_665 . ?
O15 Zn3 Zn4 81.69(12) 1_655 . ?
N3 Zn3 Zn4 174.13(14) . . ?
O11 Zn3 Zn4 78.81(11) 1_565 . ?
O9 Zn3 Zn4 75.89(11) . . ?
O12 Zn4 N4 101.51(16) 1_565 . ?
O12 Zn4 O16 158.31(15) 1_565 1_655 ?
N4 Zn4 O16 100.17(17) . 1_655 ?
O12 Zn4 O14 87.10(17) 1_565 1_665 ?
N4 Zn4 O14 98.79(17) . 1_665 ?
O16 Zn4 O14 90.17(18) 1_655 1_665 ?
O12 Zn4 O10 88.87(16) 1_565 . ?
N4 Zn4 O10 100.69(16) . . ?
O16 Zn4 O10 86.56(17) 1_655 . ?
O14 Zn4 O10 160.52(15) 1_665 . ?
O12 Zn4 Zn3 80.84(10) 1_565 . ?
N4 Zn4 Zn3 175.01(13) . . ?
O16 Zn4 Zn3 77.59(11) 1_655 . ?
O14 Zn4 Zn3 76.85(11) 1_665 . ?
O10 Zn4 Zn3 83.69(11) . . ?
C21 O1 Zn1 123.6(4) . . ?
C21 O2 Zn2 129.9(3) . . ?
C36 O3 Zn1 127.7(4) . . ?
C36 O4 Zn2 126.1(4) . . ?
C51 O5 Zn1 129.7(4) . . ?
C51 O6 Zn2 124.1(4) . . ?
C66 O7 Zn1 126.2(4) . . ?
C66 O8 Zn2 127.3(4) . . ?
C80 O9 Zn3 133.4(4) . . ?
C80 O10 Zn4 121.7(4) . . ?
C50 O11 Zn3 128.6(4) . 1_545 ?
C50 O12 Zn4 125.7(4) . 1_545 ?
C35 O13 Zn3 124.9(4) . 1_445 ?
C35 O14 Zn4 130.4(4) . 1_445 ?
C65 O15 Zn3 124.8(4) . 1_455 ?
C65 O16 Zn4 129.4(4) . 1_455 ?
C5 N1 C1 117.4(4) . . ?
C5 N1 Zn1 120.4(4) . . ?
C1 N1 Zn1 122.2(4) . . ?
C6 N2 C10 116.9(4) . . ?
C6 N2 Zn2 121.5(4) . . ?
C10 N2 Zn2 121.6(4) . . ?
C15 N3 C11 116.7(5) . . ?
C15 N3 Zn3 121.7(4) . . ?
C11 N3 Zn3 121.6(4) . . ?
C20 N4 C16 118.7(5) . . ?
C20 N4 Zn4 121.3(4) . . ?
C16 N4 Zn4 119.9(4) . . ?
C27 N5 C28 126.7(11) . . ?
C43 N6 C40 129.2(10) . . ?
C58 N7 C55 132.8(10) . . ?
C73 N8 C74 122.1(9) . . ?
C83 N9 C81 121.8(9) . . ?
C83 N9 C82 120.0(10) . . ?
C81 N9 C82 117.7(9) . . ?
C84 N10 C86 113.9(15) . . ?
C84 N10 C85 123.1(14) . . ?
C86 N10 C85 122.9(12) . . ?
C87 N11 C89 115.5(14) . . ?
C87 N11 C88 131.8(12) . . ?
C89 N11 C88 112.5(11) . . ?
N1 C1 C2 123.3(6) . . ?
C3 C2 C1 118.6(6) . . ?
C2 C3 C4 118.8(5) . . ?
C2 C3 C8 120.9(5) . . ?
C4 C3 C8 120.3(5) . . ?
C5 C4 C3 118.8(6) . . ?
N1 C5 C4 123.2(6) . . ?
N2 C6 C7 123.2(5) . . ?
C6 C7 C8 119.5(5) . 4_565 ?
C9 C8 C7 117.8(5) . 4_566 ?
C9 C8 C3 121.2(5) . . ?
C7 C8 C3 120.9(5) 4_566 . ?
C10 C9 C8 118.5(6) 4_566 . ?
N2 C10 C9 124.1(6) . 4_565 ?
N3 C11 C12 123.1(6) . . ?
C11 C12 C13 119.6(6) . . ?
C14 C13 C12 116.9(5) . . ?
C14 C13 C18 122.2(6) . . ?
C12 C13 C18 120.8(5) . . ?
C13 C14 C15 120.1(7) . . ?
N3 C15 C14 123.3(7) . . ?
N4 C16 C17 121.0(5) . . ?
C18 C17 C16 119.9(5) 4_575 . ?
C19 C18 C17 117.6(5) . 4_576 ?
C19 C18 C13 121.9(5) . . ?
C17 C18 C13 120.4(5) 4_576 . ?
C20 C19 C18 119.6(6) 4_576 . ?
N4 C20 C19 123.1(6) . 4_575 ?
O1 C21 O2 125.3(5) . . ?
O1 C21 C22 116.6(5) . . ?
O2 C21 C22 118.0(5) . . ?
C29 C22 C23 118.7(6) . . ?
C29 C22 C21 121.4(5) . . ?
C23 C22 C21 119.9(5) . . ?
C24 C23 C22 120.8(6) . . ?
C23 C24 C25 120.2(7) . . ?
C26 C25 C24 119.3(7) . . ?
C26 C25 C27 116.8(8) . . ?
C24 C25 C27 123.9(8) . . ?
C25 C26 C29 119.3(7) . . ?
N5 C27 O17 121.4(11) . . ?
N5 C27 C25 117.9(11) . . ?
O17 C27 C25 120.7(9) . . ?
C30 C28 C34 120.7(9) . . ?
C30 C28 N5 121.2(11) . . ?
C34 C28 N5 117.5(10) . . ?
C22 C29 C26 121.5(6) . . ?
C28 C30 C31 118.4(8) . . ?
C32 C31 C30 119.4(8) . . ?
C31 C32 C33 118.8(7) . . ?
C31 C32 C35 122.1(6) . . ?
C33 C32 C35 119.0(7) . . ?
C34 C33 C32 124.3(10) . . ?
C33 C34 C28 117.7(11) . . ?
O13 C35 O14 124.9(5) . . ?
O13 C35 C32 117.2(5) . . ?
O14 C35 C32 117.9(5) . . ?
O4 C36 O3 125.0(5) . . ?
O4 C36 C37 117.6(5) . . ?
O3 C36 C37 117.4(5) . . ?
C38 C37 C42 118.7(7) . . ?
C38 C37 C36 120.2(6) . . ?
C42 C37 C36 121.1(6) . . ?
C37 C38 C39 121.0(7) . . ?
C40 C39 C38 119.2(7) . . ?
C39 C40 C41 120.0(7) . . ?
C39 C40 N6 121.2(8) . . ?
C41 C40 N6 118.7(8) . . ?
C42 C41 C40 119.8(8) . . ?
C41 C42 C37 121.2(8) . . ?
N6 C43 O18 120.5(9) . . ?
N6 C43 C44 119.1(11) . . ?
O18 C43 C44 119.8(9) . . ?
C49 C44 C45 118.4(7) . . ?
C49 C44 C43 126.1(9) . . ?
C45 C44 C43 115.6(8) . . ?
C46 C45 C44 120.0(7) . . ?
C45 C46 C47 121.0(7) . . ?
C46 C47 C48 119.2(6) . . ?
C46 C47 C50 121.8(5) . . ?
C48 C47 C50 119.0(5) . . ?
C49 C48 C47 119.2(7) . . ?
C44 C49 C48 122.0(7) . . ?
O11 C50 O12 125.4(5) . . ?
O11 C50 C47 117.8(5) . . ?
O12 C50 C47 116.8(5) . . ?
O6 C51 O5 125.0(5) . . ?
O6 C51 C52 117.6(5) . . ?
O5 C51 C52 117.4(5) . . ?
C53 C52 C57 118.7(6) . . ?
C53 C52 C51 121.2(6) . . ?
C57 C52 C51 120.1(5) . . ?
C52 C53 C54 122.6(7) . . ?
C55 C54 C53 119.1(7) . . ?
C54 C55 C56 120.8(7) . . ?
C54 C55 N7 119.7(7) . . ?
C56 C55 N7 119.4(8) . . ?
C55 C56 C57 119.0(7) . . ?
C52 C57 C56 119.9(7) . . ?
N7 C58 O19 119.2(10) . . ?
N7 C58 C59 125.4(13) . . ?
O19 C58 C59 115.4(11) . . ?
C64 C59 C60 119.9(10) . . ?
C64 C59 C58 119.5(11) . . ?
C60 C59 C58 120.5(11) . . ?
C59 C60 C61 118.9(9) . . ?
C62 C61 C60 119.8(9) . . ?
C61 C62 C63 117.2(8) . . ?
C61 C62 C65 121.5(7) . . ?
C63 C62 C65 121.2(7) . . ?
C64 C63 C62 121.3(10) . . ?
C59 C64 C63 122.8(12) . . ?
O15 C65 O16 125.1(5) . . ?
O15 C65 C62 116.7(6) . . ?
O16 C65 C62 118.2(6) . . ?
O7 C66 O8 124.8(5) . . ?
O7 C66 C67 116.9(5) . . ?
O8 C66 C67 118.2(5) . . ?
C72 C67 C68 118.1(6) . . ?
C72 C67 C66 122.3(6) . . ?
C68 C67 C66 119.4(6) . . ?
C69 C68 C67 123.3(9) . . ?
C68 C69 C70 118.8(9) . . ?
C69 C70 C71 121.1(8) . . ?
C69 C70 C73 115.5(10) . . ?
C71 C70 C73 123.4(10) . . ?
C72 C71 C70 118.5(8) . . ?
C67 C72 C71 120.1(8) . . ?
O20 C73 N8 127.3(11) . . ?
O20 C73 C70 120.1(9) . . ?
N8 C73 C70 112.5(9) . . ?
C79 C74 C75 120.1(7) . . ?
C79 C74 N8 114.2(8) . . ?
C75 C74 N8 125.6(8) . . ?
C76 C75 C74 119.5(7) . . ?
C77 C76 C75 121.0(7) . . ?
C76 C77 C78 118.9(6) . . ?
C76 C77 C80 121.1(6) . . ?
C78 C77 C80 119.9(6) . . ?
C77 C78 C79 120.1(7) . . ?
C74 C79 C78 120.5(7) . . ?
O9 C80 O10 125.2(5) . . ?
O9 C80 C77 115.9(5) . . ?
O10 C80 C77 118.9(5) . . ?
O21 C81 N9 123.7(10) . . ?
O22 C84 N10 119(2) . . ?
O23 C87 N11 126(2) . . ?

_refine_diff_density_max         1.04
_refine_diff_density_min         -0.68
_refine_diff_density_rms         0.09



_database_code_depnum_ccdc_archive 'CCDC 1011800'
