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

#######################################################################
#
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#                                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.
#
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#  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
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data_C:\p2(1)c.CIF

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            P21c
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42.25 H31.25 N4.75 O10.75 Zn2'
_chemical_formula_weight         908.21

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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/c

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

_cell_length_a                   12.344(3)
_cell_length_b                   26.323(5)
_cell_length_c                   15.663(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.56(3)
_cell_angle_gamma                90.00
_cell_volume                     5045.2(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.01
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.196
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1856
_exptl_absorpt_coefficient_mu    1.004
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.8890
_exptl_absorpt_correction_T_max  0.9900
_exptl_absorpt_process_details   XDS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_source         'Australian Synchrotron'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'Phi Scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            59356
_diffrn_reflns_av_R_equivalents  0.0560
_diffrn_reflns_av_sigmaI/netI    0.0332
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.52
_diffrn_reflns_theta_max         27.16
_reflns_number_total             11143
_reflns_number_gt                8410
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'BluIce (McPhillips, 2002)'
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'X-Seed (Barbour, 1999)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1326P)²+25.0601P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11143
_refine_ls_number_parameters     632
_refine_ls_number_restraints     84
_refine_ls_R_factor_all          0.1156
_refine_ls_R_factor_gt           0.0936
_refine_ls_wR_factor_ref         0.2866
_refine_ls_wR_factor_gt          0.2706
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.045
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.22368(6) 0.24099(3) 0.22120(5) 0.0438(2) Uani 1 1 d . . .
Zn2 Zn 0.38279(6) 0.26324(3) 0.40834(5) 0.0437(2) Uani 1 1 d . . .
O1 O 0.4543(4) 0.2975(2) 0.3219(3) 0.0610(13) Uani 1 1 d . . .
O2 O 0.3439(4) 0.28881(16) 0.1974(3) 0.0493(11) Uani 1 1 d . . .
O3 O 0.6782(5) 0.45522(19) 0.1008(4) 0.0724(16) Uani 1 1 d . . .
O4 O 0.5080(4) 0.68171(18) 0.1257(3) 0.0524(11) Uani 1 1 d . . .
O5 O 0.6777(4) 0.69478(17) 0.0983(3) 0.0540(12) Uani 1 1 d . . .
O6 O 0.2599(4) 0.30981(17) 0.4222(3) 0.0501(11) Uani 1 1 d . . .
O7 O 0.1546(4) 0.27811(17) 0.3071(3) 0.0461(10) Uani 1 1 d . . .
O8 O -0.1705(5) 0.4440(2) 0.4101(4) 0.0700(15) Uani 1 1 d . . .
O9 O -0.1105(4) 0.66568(19) 0.2558(3) 0.0580(12) Uani 1 1 d . . .
O10 O -0.2721(4) 0.67233(17) 0.3010(3) 0.0508(11) Uani 1 1 d . . .
O11 O 0.545(4) 0.435(2) 0.647(3) 0.167(16) Uani 0.25 1 d PU . .
N1 N 0.4851(4) 0.2746(2) 0.5167(3) 0.0484(13) Uani 1 1 d . . .
N2 N 0.7790(5) 0.2636(3) 0.7711(4) 0.0657(18) Uani 1 1 d . . .
N3 N 0.8256(5) 0.2617(3) 0.8574(4) 0.0605(17) Uani 1 1 d . . .
N4 N 1.1196(4) 0.25945(19) 1.1108(3) 0.0393(10) Uani 1 1 d . . .
N5 N 0.6980(19) 0.3942(9) 0.6021(15) 0.052(5) Uani 0.25 1 d PU . .
N7 N 0.8764(15) 0.3953(7) -0.0094(11) 0.033(4) Uani 0.25 1 d PU . .
C1 C 0.4247(5) 0.3078(2) 0.2439(4) 0.0432(13) Uani 1 1 d . . .
C2 C 0.4913(5) 0.3466(2) 0.2057(4) 0.0425(13) Uani 1 1 d . . .
C3 C 0.5665(6) 0.3751(3) 0.2587(5) 0.0540(16) Uani 1 1 d . . .
H3 H 0.5766 0.3689 0.3189 0.065 Uiso 1 1 calc R . .
C4 C 0.6274(6) 0.4126(3) 0.2249(5) 0.0597(19) Uani 1 1 d . . .
H4 H 0.6775 0.4328 0.2616 0.072 Uiso 1 1 calc R . .
C5 C 0.6133(6) 0.4199(3) 0.1363(5) 0.0549(17) Uani 1 1 d . . .
C6 C 0.5401(7) 0.3926(3) 0.0831(5) 0.071(2) Uani 1 1 d . . .
H6 H 0.5323 0.3982 0.0227 0.086 Uiso 1 1 calc R . .
C7 C 0.4765(7) 0.3562(3) 0.1173(4) 0.066(2) Uani 1 1 d . . .
H7 H 0.4229 0.3378 0.0805 0.079 Uiso 1 1 calc R . .
C8 C 0.6562(6) 0.5062(3) 0.1100(5) 0.0563(17) Uani 1 1 d . . .
C9 C 0.7342(6) 0.5390(3) 0.0841(6) 0.0609(19) Uani 1 1 d . . .
H9 H 0.7984 0.5261 0.0643 0.073 Uiso 1 1 calc R . .
C10 C 0.7160(6) 0.5910(3) 0.0878(5) 0.0546(17) Uani 1 1 d . . .
H10 H 0.7681 0.6138 0.0696 0.065 Uiso 1 1 calc R . .
C11 C 0.6234(5) 0.6101(2) 0.1174(4) 0.0456(14) Uani 1 1 d . . .
C12 C 0.5488(6) 0.5765(3) 0.1429(5) 0.0538(16) Uani 1 1 d . . .
H12 H 0.4847 0.5894 0.1627 0.065 Uiso 1 1 calc R . .
C13 C 0.5642(6) 0.5244(3) 0.1407(5) 0.0573(18) Uani 1 1 d . . .
H13 H 0.5124 0.5018 0.1598 0.069 Uiso 1 1 calc R . .
C14 C 0.6000(5) 0.6654(3) 0.1153(4) 0.0474(14) Uani 1 1 d . . .
C15 C 0.1725(5) 0.3086(2) 0.3701(4) 0.0399(12) Uani 1 1 d . . .
C16 C 0.0839(5) 0.3446(2) 0.3825(4) 0.0437(13) Uani 1 1 d . . .
C17 C 0.0906(6) 0.3773(3) 0.4524(5) 0.0598(19) Uani 1 1 d . . .
H17 H 0.1535 0.3767 0.4944 0.072 Uiso 1 1 calc R . .
C18 C 0.0065(7) 0.4107(3) 0.4614(6) 0.068(2) Uani 1 1 d . . .
H18 H 0.0108 0.4325 0.5101 0.082 Uiso 1 1 calc R . .
C19 C -0.0827(7) 0.4122(3) 0.4000(5) 0.0603(18) Uani 1 1 d . . .
C20 C -0.0943(7) 0.3792(3) 0.3299(6) 0.072(2) Uani 1 1 d . . .
H20 H -0.1581 0.3800 0.2888 0.087 Uiso 1 1 calc R . .
C21 C -0.0101(6) 0.3449(3) 0.3213(5) 0.062(2) Uani 1 1 d . . .
H21 H -0.0163 0.3219 0.2742 0.074 Uiso 1 1 calc R . .
C22 C -0.1704(6) 0.4929(3) 0.3753(5) 0.0557(17) Uani 1 1 d . . .
C23 C -0.2611(6) 0.5219(3) 0.3880(5) 0.0568(17) Uani 1 1 d . . .
H23 H -0.3173 0.5084 0.4174 0.068 Uiso 1 1 calc R . .
C24 C -0.2670(6) 0.5715(3) 0.3563(5) 0.0555(17) Uani 1 1 d . . .
H24 H -0.3279 0.5920 0.3649 0.067 Uiso 1 1 calc R . .
C25 C -0.1858(6) 0.5918(2) 0.3122(4) 0.0492(15) Uani 1 1 d . . .
C26 C -0.0983(6) 0.5607(3) 0.2998(5) 0.0565(17) Uani 1 1 d . . .
H26 H -0.0428 0.5737 0.2692 0.068 Uiso 1 1 calc R . .
C27 C -0.0895(7) 0.5113(3) 0.3306(5) 0.0614(19) Uani 1 1 d . . .
H27 H -0.0291 0.4907 0.3212 0.074 Uiso 1 1 calc R . .
C28 C -0.1876(6) 0.6461(2) 0.2864(4) 0.0468(15) Uani 1 1 d . . .
C29 C 0.5868(6) 0.2536(3) 0.5294(5) 0.062(2) Uani 1 1 d . . .
H29 H 0.6125 0.2367 0.4824 0.074 Uiso 1 1 calc R . .
C30 C 0.6532(6) 0.2555(3) 0.6052(5) 0.062(2) Uani 1 1 d . . .
H30 H 0.7247 0.2415 0.6106 0.075 Uiso 1 1 calc R . .
C31 C 0.6143(5) 0.2782(3) 0.6745(4) 0.0541(17) Uani 1 1 d . . .
C32 C 0.5121(5) 0.3019(3) 0.6633(4) 0.0498(15) Uani 1 1 d . . .
H32 H 0.4866 0.3199 0.7093 0.060 Uiso 1 1 calc R . .
C33 C 0.4498(5) 0.2985(3) 0.5844(4) 0.0472(14) Uani 1 1 d . . .
H33 H 0.3792 0.3136 0.5770 0.057 Uiso 1 1 calc R . .
C34 C 0.6787(6) 0.2788(3) 0.7621(4) 0.0543(17) Uani 1 1 d . . .
H34 H 0.6464 0.2901 0.8105 0.065 Uiso 1 1 calc R . .
C35 C 0.9227(5) 0.2763(3) 0.8671(4) 0.0496(15) Uani 1 1 d . . .
H35 H 0.9546 0.2900 0.8201 0.059 Uiso 1 1 calc R . .
C36 C 0.9859(5) 0.2720(3) 0.9525(4) 0.0438(13) Uani 1 1 d . . .
C37 C 1.0935(5) 0.2905(2) 0.9669(4) 0.0463(14) Uani 1 1 d . . .
H37 H 1.1235 0.3079 0.9223 0.056 Uiso 1 1 calc R . .
C38 C 1.1550(5) 0.2833(2) 1.0453(4) 0.0443(13) Uani 1 1 d . . .
H38 H 1.2274 0.2963 1.0533 0.053 Uiso 1 1 calc R . .
C39 C 1.0157(6) 0.2429(3) 1.0997(4) 0.0536(16) Uani 1 1 d . . .
H39 H 0.9872 0.2272 1.1466 0.064 Uiso 1 1 calc R . .
C40 C 0.9492(6) 0.2480(3) 1.0223(5) 0.0557(17) Uani 1 1 d . . .
H40 H 0.8769 0.2349 1.0166 0.067 Uiso 1 1 calc R . .
C41 C 0.654(3) 0.3878(14) 0.520(2) 0.071(8) Uani 0.25 1 d PU . .
H41A H 0.6520 0.3515 0.5056 0.107 Uiso 0.25 1 calc PR . .
H41B H 0.6984 0.4057 0.4818 0.107 Uiso 0.25 1 calc PR . .
H41C H 0.5795 0.4014 0.5114 0.107 Uiso 0.25 1 calc PR . .
C42 C 0.809(3) 0.3779(14) 0.625(2) 0.074(9) Uani 0.25 1 d PU . .
H42A H 0.8584 0.4026 0.6043 0.111 Uiso 0.25 1 calc PR . .
H42B H 0.8190 0.3446 0.5992 0.111 Uiso 0.25 1 calc PR . .
H42C H 0.8247 0.3752 0.6880 0.111 Uiso 0.25 1 calc PR . .
C43 C 0.640(3) 0.4172(15) 0.654(3) 0.077(9) Uani 0.25 1 d PU . .
H43 H 0.6779 0.4215 0.7105 0.093 Uiso 0.25 1 calc PR . .
C47 C 0.774(2) 0.3877(11) -0.0629(18) 0.053(6) Uani 0.25 1 d PU . .
H47A H 0.7449 0.3540 -0.0514 0.080 Uiso 0.25 1 calc PR . .
H47B H 0.7850 0.3899 -0.1236 0.080 Uiso 0.25 1 calc PR . .
H47C H 0.7220 0.4139 -0.0502 0.080 Uiso 0.25 1 calc PR . .
C48 C 0.890(2) 0.3801(10) 0.0774(16) 0.046(5) Uani 0.25 1 d PU . .
H48A H 0.8715 0.4084 0.1134 0.069 Uiso 0.25 1 calc PR . .
H48B H 0.9666 0.3703 0.0948 0.069 Uiso 0.25 1 calc PR . .
H48C H 0.8425 0.3512 0.0846 0.069 Uiso 0.25 1 calc PR . .
C49 C 0.9532(16) 0.4166(7) -0.0467(12) 0.055(6) Uani 0.25 1 d PU . .
H49 H 0.9435 0.4273 -0.1051 0.066 Uiso 0.25 1 calc PR . .
N6 N 1.2232(16) 0.4449(7) 0.2190(12) 0.116(14) Uani 0.25 1 d PRU . .
C45 C 1.2847(16) 0.4488(7) 0.3048(12) 0.070(8) Uani 0.25 1 d PRU . .
H45A H 1.3034 0.4146 0.3270 0.104 Uiso 0.25 1 calc PR . .
H45B H 1.2401 0.4661 0.3432 0.104 Uiso 0.25 1 calc PR . .
H45C H 1.3518 0.4682 0.3017 0.104 Uiso 0.25 1 calc PR . .
O13 O 1.0578(16) 0.4226(7) 0.0120(12) 0.142(14) Uiso 0.25 1 d PR . .
C44 C 1.229(7) 0.432(3) 0.188(5) 0.18(2) Uani 0.25 1 d PU . .
H44A H 1.2062 0.4509 0.1353 0.267 Uiso 0.25 1 calc PR . .
H44B H 1.1837 0.4012 0.1891 0.267 Uiso 0.25 1 calc PR . .
H44C H 1.3058 0.4220 0.1907 0.267 Uiso 0.25 1 calc PR . .
O12 O 1.142(3) 0.5152(16) 0.233(3) 0.126(11) Uani 0.25 1 d PU . .
C46 C 1.120(5) 0.481(2) 0.207(4) 0.108(14) Uani 0.25 1 d PU . .
H46 H 1.0491 0.4718 0.1797 0.130 Uiso 0.25 1 calc PR . .


_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 O10 1.949(5) 2_545 ?
Zn1 O7 1.948(5) . ?
Zn1 O2 2.018(4) . ?
Zn1 N4 2.072(5) 1_454 ?
Zn1 O9 2.479(5) 2_545 ?
Zn1 C28 2.538(6) 2_545 ?
Zn2 O1 1.934(5) . ?
Zn2 O5 1.948(5) 2_645 ?
Zn2 O6 1.985(5) . ?
Zn2 N1 2.000(5) . ?
O1 C1 1.257(7) . ?
O2 C1 1.259(7) . ?
O3 C8 1.380(9) . ?
O3 C5 1.390(8) . ?
O4 C14 1.245(8) . ?
O5 C14 1.287(8) . ?
O5 Zn2 1.948(5) 2_655 ?
O6 C15 1.264(7) . ?
O7 C15 1.269(7) . ?
O8 C19 1.395(9) . ?
O8 C22 1.397(9) . ?
O9 C28 1.233(9) . ?
O9 Zn1 2.479(5) 2 ?
O10 C28 1.296(8) . ?
O10 Zn1 1.949(5) 2 ?
O11 C43 1.25(6) . ?
N1 C33 1.356(9) . ?
N1 C29 1.361(9) . ?
N2 C34 1.290(9) . ?
N2 N3 1.399(8) . ?
N3 C35 1.249(9) . ?
N4 C38 1.324(8) . ?
N4 C39 1.345(9) . ?
N4 Zn1 2.072(5) 1_656 ?
N5 C43 1.31(4) . ?
N5 C41 1.34(4) . ?
N5 C42 1.43(4) . ?
N7 C49 1.30(3) . ?
N7 C48 1.41(3) . ?
N7 C47 1.44(3) . ?
C1 C2 1.485(9) . ?
C2 C3 1.382(8) . ?
C2 C7 1.396(9) . ?
C3 C4 1.387(10) . ?
C4 C5 1.389(11) . ?
C5 C6 1.353(10) . ?
C6 C7 1.391(11) . ?
C8 C13 1.377(11) . ?
C8 C9 1.393(10) . ?
C9 C10 1.391(10) . ?
C10 C11 1.383(10) . ?
C11 C12 1.374(9) . ?
C11 C14 1.483(9) . ?
C12 C13 1.385(10) . ?
C15 C16 1.479(9) . ?
C16 C17 1.386(9) . ?
C16 C21 1.405(9) . ?
C17 C18 1.381(11) . ?
C18 C19 1.364(11) . ?
C19 C20 1.392(11) . ?
C20 C21 1.395(10) . ?
C22 C27 1.381(11) . ?
C22 C23 1.391(10) . ?
C23 C24 1.395(10) . ?
C24 C25 1.396(11) . ?
C25 C26 1.389(9) . ?
C25 C28 1.484(9) . ?
C26 C27 1.386(10) . ?
C28 Zn1 2.538(6) 2 ?
C29 C30 1.351(9) . ?
C30 C31 1.380(10) . ?
C31 C32 1.397(9) . ?
C31 C34 1.493(9) . ?
C32 C33 1.370(9) . ?
C35 C36 1.463(8) . ?
C36 C40 1.388(10) . ?
C36 C37 1.405(9) . ?
C37 C38 1.370(9) . ?
C39 C40 1.377(10) . ?
C49 O13 1.4905 . ?
N6 C44 0.60(9) . ?
N6 C45 1.4576 . ?
N6 C46 1.58(6) . ?
O12 C46 1.02(6) . ?

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
O10 Zn1 O7 139.5(2) 2_545 . ?
O10 Zn1 O2 107.2(2) 2_545 . ?
O7 Zn1 O2 102.4(2) . . ?
O10 Zn1 N4 103.84(19) 2_545 1_454 ?
O7 Zn1 N4 100.32(19) . 1_454 ?
O2 Zn1 N4 95.15(19) . 1_454 ?
O10 Zn1 O9 58.41(19) 2_545 2_545 ?
O7 Zn1 O9 89.69(19) . 2_545 ?
O2 Zn1 O9 165.50(19) . 2_545 ?
N4 Zn1 O9 90.53(18) 1_454 2_545 ?
O10 Zn1 C28 30.1(2) 2_545 2_545 ?
O7 Zn1 C28 115.9(2) . 2_545 ?
O2 Zn1 C28 137.3(2) . 2_545 ?
N4 Zn1 C28 96.09(19) 1_454 2_545 ?
O9 Zn1 C28 28.4(2) 2_545 2_545 ?
O1 Zn2 O5 126.9(2) . 2_645 ?
O1 Zn2 O6 102.4(2) . . ?
O5 Zn2 O6 106.50(19) 2_645 . ?
O1 Zn2 N1 103.2(2) . . ?
O5 Zn2 N1 112.2(2) 2_645 . ?
O6 Zn2 N1 102.8(2) . . ?
C1 O1 Zn2 132.8(5) . . ?
C1 O2 Zn1 133.4(4) . . ?
C8 O3 C5 118.5(6) . . ?
C14 O5 Zn2 106.1(4) . 2_655 ?
C15 O6 Zn2 120.9(4) . . ?
C15 O7 Zn1 143.8(4) . . ?
C19 O8 C22 118.0(6) . . ?
C28 O9 Zn1 78.5(4) . 2 ?
C28 O10 Zn1 101.0(4) . 2 ?
C33 N1 C29 117.3(6) . . ?
C33 N1 Zn2 120.1(4) . . ?
C29 N1 Zn2 122.1(5) . . ?
C34 N2 N3 112.6(6) . . ?
C35 N3 N2 111.8(6) . . ?
C38 N4 C39 117.4(5) . . ?
C38 N4 Zn1 121.7(4) . 1_656 ?
C39 N4 Zn1 120.5(4) . 1_656 ?
C43 N5 C41 118(3) . . ?
C43 N5 C42 125(3) . . ?
C41 N5 C42 117(3) . . ?
C49 N7 C48 123.5(19) . . ?
C49 N7 C47 115.8(19) . . ?
C48 N7 C47 121(2) . . ?
O2 C1 O1 125.7(6) . . ?
O2 C1 C2 118.6(5) . . ?
O1 C1 C2 115.7(6) . . ?
C3 C2 C7 119.2(6) . . ?
C3 C2 C1 119.7(6) . . ?
C7 C2 C1 121.1(5) . . ?
C2 C3 C4 120.9(7) . . ?
C3 C4 C5 118.4(6) . . ?
C6 C5 C4 121.9(7) . . ?
C6 C5 O3 118.8(7) . . ?
C4 C5 O3 119.3(7) . . ?
C5 C6 C7 119.6(7) . . ?
C6 C7 C2 120.0(6) . . ?
C13 C8 O3 123.9(6) . . ?
C13 C8 C9 121.3(7) . . ?
O3 C8 C9 114.7(7) . . ?
C10 C9 C8 118.4(7) . . ?
C11 C10 C9 121.1(6) . . ?
C12 C11 C10 118.7(6) . . ?
C12 C11 C14 120.0(6) . . ?
C10 C11 C14 121.1(6) . . ?
C11 C12 C13 122.0(7) . . ?
C8 C13 C12 118.5(6) . . ?
O4 C14 O5 122.4(6) . . ?
O4 C14 C11 121.0(6) . . ?
O5 C14 C11 116.5(6) . . ?
O6 C15 O7 124.3(6) . . ?
O6 C15 C16 118.8(5) . . ?
O7 C15 C16 116.9(5) . . ?
C17 C16 C21 119.6(6) . . ?
C17 C16 C15 122.2(6) . . ?
C21 C16 C15 118.2(6) . . ?
C18 C17 C16 120.6(7) . . ?
C19 C18 C17 119.5(7) . . ?
C18 C19 C20 121.9(7) . . ?
C18 C19 O8 120.2(7) . . ?
C20 C19 O8 117.6(7) . . ?
C19 C20 C21 118.6(7) . . ?
C20 C21 C16 119.8(7) . . ?
C27 C22 C23 121.9(7) . . ?
C27 C22 O8 124.0(6) . . ?
C23 C22 O8 114.0(7) . . ?
C22 C23 C24 117.9(7) . . ?
C23 C24 C25 121.8(7) . . ?
C26 C25 C24 117.8(6) . . ?
C26 C25 C28 120.8(7) . . ?
C24 C25 C28 121.2(6) . . ?
C27 C26 C25 122.0(7) . . ?
C22 C27 C26 118.6(7) . . ?
O9 C28 O10 121.7(6) . . ?
O9 C28 C25 121.6(6) . . ?
O10 C28 C25 116.6(7) . . ?
O9 C28 Zn1 73.1(4) . 2 ?
O10 C28 Zn1 48.9(3) . 2 ?
C25 C28 Zn1 163.1(5) . 2 ?
C30 C29 N1 123.8(7) . . ?
C29 C30 C31 118.2(7) . . ?
C30 C31 C32 119.8(6) . . ?
C30 C31 C34 121.9(6) . . ?
C32 C31 C34 118.3(6) . . ?
C33 C32 C31 118.3(6) . . ?
N1 C33 C32 122.4(6) . . ?
N2 C34 C31 119.0(7) . . ?
N3 C35 C36 118.3(6) . . ?
C40 C36 C37 115.5(6) . . ?
C40 C36 C35 124.5(6) . . ?
C37 C36 C35 119.9(6) . . ?
C38 C37 C36 119.8(6) . . ?
N4 C38 C37 124.0(6) . . ?
N4 C39 C40 122.0(6) . . ?
C39 C40 C36 121.3(7) . . ?
O11 C43 N5 134(5) . . ?
N7 C49 O13 113.0(12) . . ?
C44 N6 C45 132(9) . . ?
C44 N6 C46 115(9) . . ?
C45 N6 C46 113(2) . . ?
O12 C46 N6 108(5) . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        27.16
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         1.171
_refine_diff_density_min         -1.218
_refine_diff_density_rms         0.138
_database_code_depnum_ccdc_archive 'CCDC 996860'
